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 1bkz_1_B DATA FIRST_RESID 1 DATA SEQUENCE SNVPHKSSLP EGIRPGTVLR IRGLVPPNAS RFHVNLLCGE EQGSDAALHF DATA SEQUENCE NPRLDTSEVV FNSKEQGSWG REERGPGVPF QRGQPFEVLI IASDDGFKAV DATA SEQUENCE VGDAQYHHFR HRLPLARVRL VEVGGDVQLD SVRIF 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.605 174.600 0.009 0.000 1.055 1 S CA 0.000 58.202 58.200 0.004 0.000 1.107 1 S CB 0.000 63.203 63.200 0.004 0.000 0.593 2 N N 2.109 120.819 118.700 0.016 0.000 2.621 2 N HA 0.498 5.238 4.740 0.001 0.000 0.237 2 N C -1.508 174.020 175.510 0.031 0.000 0.997 2 N CA -0.105 52.961 53.050 0.027 0.000 0.918 2 N CB 0.988 39.499 38.487 0.040 0.000 1.122 2 N HN 0.466 nan 8.380 nan 0.000 0.510 3 V N 4.806 124.736 119.914 0.027 0.000 2.398 3 V HA 0.382 4.502 4.120 0.001 0.000 0.282 3 V C -2.022 174.092 176.094 0.033 0.000 1.014 3 V CA -1.512 60.803 62.300 0.025 0.000 0.838 3 V CB 1.388 33.219 31.823 0.013 0.000 1.018 3 V HN 0.468 nan 8.190 nan 0.000 0.432 4 P HA 0.080 nan 4.420 nan 0.000 0.269 4 P C -0.343 176.993 177.300 0.059 0.000 1.217 4 P CA 0.035 63.168 63.100 0.055 0.000 0.783 4 P CB 0.296 32.045 31.700 0.082 0.000 0.898 5 H N 1.032 120.094 119.070 -0.013 0.000 2.582 5 H HA 0.344 4.900 4.556 0.000 0.000 0.345 5 H C -0.367 174.961 175.328 0.000 0.000 1.104 5 H CA 0.048 56.090 56.048 -0.011 0.000 1.390 5 H CB 0.569 30.319 29.762 -0.019 0.000 1.461 5 H HN 0.149 nan 8.280 nan 0.000 0.551 6 K N 3.397 123.448 120.400 -0.581 0.000 2.397 6 K HA 0.411 4.732 4.320 0.001 0.000 0.253 6 K C -1.287 175.051 176.600 -0.437 0.000 0.932 6 K CA -0.890 55.203 56.287 -0.323 0.000 0.795 6 K CB 2.071 34.476 32.500 -0.159 0.000 1.159 6 K HN 0.517 nan 8.250 nan 0.000 0.424 7 S N 0.900 116.520 115.700 -0.133 0.000 2.672 7 S HA 0.291 4.761 4.470 0.001 0.000 0.291 7 S C -0.871 173.730 174.600 0.002 0.000 1.145 7 S CA -0.543 57.643 58.200 -0.022 0.000 1.013 7 S CB 1.695 64.998 63.200 0.171 0.000 1.017 7 S HN 0.481 nan 8.310 nan 0.000 0.487 8 S N 2.627 118.320 115.700 -0.011 0.000 2.580 8 S HA 0.486 4.956 4.470 0.001 0.000 0.274 8 S C -0.429 174.177 174.600 0.010 0.000 1.329 8 S CA -0.398 57.801 58.200 -0.002 0.000 1.036 8 S CB 0.179 63.373 63.200 -0.009 0.000 0.919 8 S HN 0.553 nan 8.310 nan 0.000 0.515 9 L N 5.525 126.758 121.223 0.016 0.000 2.356 9 L HA 0.309 4.649 4.340 0.001 0.000 0.264 9 L C -1.833 175.049 176.870 0.019 0.000 1.029 9 L CA -1.671 53.183 54.840 0.023 0.000 0.897 9 L CB 1.306 43.387 42.059 0.036 0.000 1.256 9 L HN 0.469 nan 8.230 nan 0.000 0.444 10 P HA -0.178 nan 4.420 nan 0.000 0.214 10 P C 1.104 178.414 177.300 0.015 0.000 1.163 10 P CA 1.037 64.144 63.100 0.012 0.000 0.883 10 P CB 0.456 32.161 31.700 0.008 0.000 0.788 11 E N -0.899 119.313 120.200 0.019 0.000 2.502 11 E HA 0.225 4.575 4.350 0.001 0.000 0.194 11 E C 0.934 177.551 176.600 0.027 0.000 1.062 11 E CA 0.429 56.842 56.400 0.021 0.000 0.867 11 E CB -0.603 29.111 29.700 0.023 0.000 0.888 11 E HN 0.186 nan 8.360 nan 0.000 0.510 12 G N 0.565 109.384 108.800 0.031 0.000 2.645 12 G HA2 -0.295 3.665 3.960 0.001 0.000 0.239 12 G HA3 -0.295 3.665 3.960 0.001 0.000 0.239 12 G C -0.037 174.896 174.900 0.054 0.000 1.331 12 G CA -0.169 44.955 45.100 0.041 0.000 0.890 12 G HN 0.424 nan 8.290 nan 0.000 0.572 13 I N -2.922 117.690 120.570 0.070 0.000 2.957 13 I HA 1.010 5.180 4.170 0.001 0.000 0.310 13 I C -0.077 176.083 176.117 0.071 0.000 1.063 13 I CA -1.423 59.931 61.300 0.090 0.000 1.033 13 I CB 2.319 40.406 38.000 0.145 0.000 1.230 13 I HN 0.825 nan 8.210 nan 0.000 0.447 14 R N 1.819 122.365 120.500 0.075 0.000 2.781 14 R HA 0.527 4.868 4.340 0.001 0.000 0.269 14 R C -2.910 173.430 176.300 0.065 0.000 1.025 14 R CA -1.609 54.520 56.100 0.048 0.000 0.914 14 R CB 1.671 31.993 30.300 0.038 0.000 1.236 14 R HN 0.403 nan 8.270 nan 0.000 0.465 15 P HA 0.043 nan 4.420 nan 0.000 0.261 15 P C 0.303 177.645 177.300 0.071 0.000 1.183 15 P CA 1.213 64.351 63.100 0.063 0.000 0.761 15 P CB 0.524 32.251 31.700 0.046 0.000 0.785 16 G N 1.631 110.484 108.800 0.089 0.000 2.231 16 G HA2 -0.177 3.783 3.960 0.001 0.000 0.206 16 G HA3 -0.177 3.783 3.960 0.001 0.000 0.206 16 G C 0.261 175.228 174.900 0.112 0.000 0.996 16 G CA -0.270 44.883 45.100 0.087 0.000 0.645 16 G HN 0.565 nan 8.290 nan 0.000 0.498 17 T N 1.473 116.104 114.554 0.128 0.000 2.851 17 T HA 0.516 4.866 4.350 0.001 0.000 0.298 17 T C 0.101 174.907 174.700 0.176 0.000 0.977 17 T CA 0.172 62.360 62.100 0.147 0.000 1.126 17 T CB 2.163 71.116 68.868 0.142 0.000 0.916 17 T HN 0.496 nan 8.240 nan 0.000 0.529 18 V N 4.990 125.020 119.914 0.194 0.000 2.487 18 V HA 0.434 4.554 4.120 0.001 0.000 0.298 18 V C -0.509 175.704 176.094 0.199 0.000 1.028 18 V CA -0.879 61.550 62.300 0.215 0.000 0.860 18 V CB 1.687 33.660 31.823 0.252 0.000 0.991 18 V HN 0.616 nan 8.190 nan 0.000 0.427 19 L N 5.313 126.627 121.223 0.152 0.000 2.287 19 L HA 0.578 4.918 4.340 0.001 0.000 0.287 19 L C 0.159 177.099 176.870 0.116 0.000 1.022 19 L CA 0.069 54.966 54.840 0.094 0.000 0.814 19 L CB 1.325 43.417 42.059 0.055 0.000 1.217 19 L HN 0.550 nan 8.230 nan 0.000 0.420 20 R N 4.466 125.031 120.500 0.108 0.000 2.310 20 R HA 0.647 4.987 4.340 0.001 0.000 0.324 20 R C -1.271 175.070 176.300 0.068 0.000 0.955 20 R CA -0.509 55.672 56.100 0.135 0.000 0.830 20 R CB 0.709 31.157 30.300 0.247 0.000 1.154 20 R HN 0.571 nan 8.270 nan 0.000 0.458 21 I N 4.283 124.911 120.570 0.096 0.000 2.406 21 I HA 0.431 4.601 4.170 0.001 0.000 0.290 21 I C -0.006 176.140 176.117 0.050 0.000 0.999 21 I CA -0.565 60.783 61.300 0.080 0.000 1.124 21 I CB 1.819 39.921 38.000 0.171 0.000 1.289 21 I HN 0.418 nan 8.210 nan 0.000 0.441 22 R N 3.853 124.282 120.500 -0.118 0.000 2.637 22 R HA 0.867 5.208 4.340 0.001 0.000 0.291 22 R C -0.287 175.695 176.300 -0.530 0.000 0.963 22 R CA -0.739 55.171 56.100 -0.317 0.000 0.901 22 R CB 2.317 32.502 30.300 -0.192 0.000 1.160 22 R HN 0.856 nan 8.270 nan 0.000 0.457 23 G N 1.357 109.538 108.800 -1.031 0.000 2.489 23 G HA2 0.451 4.411 3.960 0.001 0.000 0.305 23 G HA3 0.451 4.411 3.960 0.001 0.000 0.305 23 G C -2.293 172.106 174.900 -0.835 0.000 1.311 23 G CA -0.647 43.941 45.100 -0.852 0.000 0.813 23 G HN 0.433 nan 8.290 nan 0.000 0.480 24 L N -0.054 120.963 121.223 -0.344 0.000 2.431 24 L HA 0.780 5.120 4.340 0.001 0.000 0.266 24 L C -0.842 176.039 176.870 0.019 0.000 0.978 24 L CA -0.787 53.993 54.840 -0.101 0.000 0.822 24 L CB 2.373 44.374 42.059 -0.096 0.000 1.310 24 L HN 0.453 nan 8.230 nan 0.000 0.409 25 V N 5.947 125.930 119.914 0.116 0.000 2.408 25 V HA 0.350 4.470 4.120 0.001 0.000 0.267 25 V C -1.932 174.165 176.094 0.005 0.000 1.047 25 V CA -1.419 60.895 62.300 0.022 0.000 0.937 25 V CB 0.487 32.363 31.823 0.087 0.000 0.999 25 V HN 0.705 nan 8.190 nan 0.000 0.472 26 P HA 0.077 nan 4.420 nan 0.000 0.267 26 P C -1.991 175.310 177.300 0.002 0.000 1.201 26 P CA -0.942 62.148 63.100 -0.017 0.000 0.775 26 P CB 0.039 31.723 31.700 -0.027 0.000 0.854 27 P HA -0.170 nan 4.420 nan 0.000 0.215 27 P C 0.719 178.024 177.300 0.009 0.000 1.153 27 P CA 1.670 64.776 63.100 0.009 0.000 0.853 27 P CB -0.284 31.419 31.700 0.006 0.000 0.788 28 N N -1.056 117.646 118.700 0.004 0.000 2.276 28 N HA 0.148 4.888 4.740 0.001 0.000 0.212 28 N C 0.094 175.606 175.510 0.004 0.000 1.127 28 N CA -0.313 52.739 53.050 0.004 0.000 0.834 28 N CB -0.671 37.817 38.487 0.001 0.000 1.014 28 N HN -0.077 nan 8.380 nan 0.000 0.491 29 A N 0.321 123.145 122.820 0.006 0.000 2.580 29 A HA 0.114 4.434 4.320 0.001 0.000 0.244 29 A C 1.305 178.895 177.584 0.010 0.000 1.045 29 A CA 0.334 52.377 52.037 0.010 0.000 0.761 29 A CB 0.119 19.129 19.000 0.016 0.000 0.962 29 A HN 0.401 nan 8.150 nan 0.000 0.512 30 S N 2.338 118.042 115.700 0.007 0.000 2.452 30 S HA 0.214 4.685 4.470 0.001 0.000 0.225 30 S C 0.729 175.313 174.600 -0.026 0.000 1.057 30 S CA 0.889 59.083 58.200 -0.010 0.000 0.949 30 S CB -0.097 63.097 63.200 -0.010 0.000 0.836 30 S HN 1.110 nan 8.310 nan 0.000 0.518 31 R N -0.603 119.894 120.500 -0.005 0.000 2.824 31 R HA 0.429 4.769 4.340 0.001 0.000 0.267 31 R C -1.447 174.883 176.300 0.050 0.000 1.035 31 R CA -0.882 55.185 56.100 -0.055 0.000 0.887 31 R CB 0.083 30.301 30.300 -0.135 0.000 1.262 31 R HN 0.317 nan 8.270 nan 0.000 0.487 32 F N -0.657 119.148 119.950 -0.242 0.000 2.706 32 F HA 0.757 5.284 4.527 0.001 0.000 0.328 32 F C -0.978 174.684 175.800 -0.229 0.000 1.123 32 F CA -0.953 56.918 58.000 -0.215 0.000 0.978 32 F CB 1.729 40.563 39.000 -0.277 0.000 1.404 32 F HN 0.820 nan 8.300 nan 0.000 0.497 33 H N -1.452 117.569 119.070 -0.081 0.000 3.017 33 H HA 0.759 5.316 4.556 0.001 0.000 0.346 33 H C -2.303 173.028 175.328 0.004 0.000 1.286 33 H CA -1.202 54.695 56.048 -0.251 0.000 1.120 33 H CB 1.344 31.007 29.762 -0.165 0.000 1.860 33 H HN 0.717 nan 8.280 nan 0.000 0.542 34 V N 2.377 122.334 119.914 0.072 0.000 2.525 34 V HA 0.274 4.394 4.120 0.001 0.000 0.299 34 V C -0.678 175.513 176.094 0.162 0.000 1.034 34 V CA -0.804 61.572 62.300 0.127 0.000 0.863 34 V CB 1.404 33.319 31.823 0.155 0.000 0.999 34 V HN 0.673 nan 8.190 nan 0.000 0.423 35 N N 4.210 123.033 118.700 0.205 0.000 2.321 35 N HA 0.622 5.362 4.740 0.001 0.000 0.299 35 N C -1.054 174.502 175.510 0.077 0.000 1.048 35 N CA -0.469 52.693 53.050 0.186 0.000 0.836 35 N CB 2.642 41.281 38.487 0.252 0.000 1.269 35 N HN 0.536 nan 8.380 nan 0.000 0.486 36 L N 3.139 124.372 121.223 0.017 0.000 2.277 36 L HA 0.479 4.820 4.340 0.001 0.000 0.284 36 L C -0.300 176.586 176.870 0.028 0.000 1.028 36 L CA -0.511 54.321 54.840 -0.013 0.000 0.835 36 L CB 0.573 42.557 42.059 -0.124 0.000 1.215 36 L HN 0.259 nan 8.230 nan 0.000 0.425 37 L N 1.904 123.148 121.223 0.036 0.000 2.358 37 L HA 0.411 4.751 4.340 0.001 0.000 0.268 37 L C 0.562 177.449 176.870 0.028 0.000 1.032 37 L CA -0.624 54.232 54.840 0.026 0.000 0.805 37 L CB 2.079 44.150 42.059 0.021 0.000 1.253 37 L HN 0.636 nan 8.230 nan 0.000 0.452 38 C N 0.269 119.579 119.300 0.016 0.000 2.906 38 C HA 0.513 4.973 4.460 0.001 0.000 0.274 38 C C 0.908 175.902 174.990 0.008 0.000 1.257 38 C CA -0.275 58.754 59.018 0.018 0.000 1.695 38 C CB -0.849 26.901 27.740 0.016 0.000 1.958 38 C HN 0.888 nan 8.230 nan 0.000 0.619 39 G N -0.226 108.575 108.800 0.002 0.000 2.608 39 G HA2 0.409 4.369 3.960 0.001 0.000 0.291 39 G HA3 0.409 4.369 3.960 0.001 0.000 0.291 39 G C -0.378 174.520 174.900 -0.003 0.000 1.425 39 G CA -0.232 44.867 45.100 -0.002 0.000 0.787 39 G HN 0.203 nan 8.290 nan 0.000 0.484 40 E N -0.378 119.819 120.200 -0.005 0.000 2.479 40 E HA 0.065 4.416 4.350 0.001 0.000 0.193 40 E C -0.124 176.472 176.600 -0.008 0.000 1.049 40 E CA 0.240 56.637 56.400 -0.006 0.000 0.870 40 E CB 0.537 30.232 29.700 -0.008 0.000 0.944 40 E HN 0.581 nan 8.360 nan 0.000 0.492 41 E N 1.368 121.562 120.200 -0.011 0.000 2.349 41 E HA 0.136 4.486 4.350 0.001 0.000 0.265 41 E C -0.429 176.162 176.600 -0.016 0.000 1.064 41 E CA -0.286 56.106 56.400 -0.013 0.000 0.886 41 E CB 0.590 30.281 29.700 -0.015 0.000 1.036 41 E HN -0.068 nan 8.360 nan 0.000 0.413 42 Q N 0.686 120.477 119.800 -0.015 0.000 2.263 42 Q HA 0.212 4.552 4.340 0.001 0.000 0.289 42 Q C 0.781 176.762 176.000 -0.032 0.000 1.061 42 Q CA 1.315 57.108 55.803 -0.016 0.000 0.927 42 Q CB 0.314 29.046 28.738 -0.011 0.000 1.154 42 Q HN 0.852 nan 8.270 nan 0.000 0.378 43 G N 2.036 110.808 108.800 -0.047 0.000 2.148 43 G HA2 -0.318 3.642 3.960 0.001 0.000 0.254 43 G HA3 -0.318 3.642 3.960 0.001 0.000 0.254 43 G C 0.157 175.002 174.900 -0.091 0.000 0.981 43 G CA 0.283 45.335 45.100 -0.080 0.000 0.670 43 G HN 0.795 nan 8.290 nan 0.000 0.528 44 S N 0.094 115.754 115.700 -0.067 0.000 2.589 44 S HA 0.449 4.919 4.470 0.001 0.000 0.265 44 S C 0.220 174.766 174.600 -0.090 0.000 1.342 44 S CA -0.123 58.041 58.200 -0.061 0.000 1.005 44 S CB 1.268 64.447 63.200 -0.035 0.000 0.909 44 S HN 0.239 nan 8.310 nan 0.000 0.555 45 D N 1.052 121.405 120.400 -0.079 0.000 2.419 45 D HA 0.422 5.062 4.640 0.001 0.000 0.236 45 D C -0.099 176.157 176.300 -0.073 0.000 1.165 45 D CA 0.557 54.500 54.000 -0.095 0.000 0.882 45 D CB 0.552 41.321 40.800 -0.051 0.000 1.201 45 D HN 0.832 nan 8.370 nan 0.000 0.443 46 A N 0.825 123.589 122.820 -0.093 0.000 2.310 46 A HA 0.564 4.885 4.320 0.001 0.000 0.304 46 A C 0.800 178.418 177.584 0.057 0.000 1.231 46 A CA -0.350 51.670 52.037 -0.029 0.000 0.799 46 A CB 1.323 20.280 19.000 -0.072 0.000 1.162 46 A HN 0.488 nan 8.150 nan 0.000 0.486 47 A N 2.399 125.282 122.820 0.106 0.000 1.930 47 A HA 0.301 4.621 4.320 0.001 0.000 0.217 47 A C 0.667 178.397 177.584 0.244 0.000 1.175 47 A CA 1.619 53.790 52.037 0.225 0.000 0.627 47 A CB -0.198 18.976 19.000 0.289 0.000 0.815 47 A HN 1.470 nan 8.150 nan 0.000 0.443 48 L N -1.823 119.433 121.223 0.056 0.000 2.464 48 L HA 0.600 4.941 4.340 0.001 0.000 0.266 48 L C -1.353 175.520 176.870 0.005 0.000 0.965 48 L CA -0.615 54.155 54.840 -0.115 0.000 0.833 48 L CB 2.105 43.898 42.059 -0.444 0.000 1.296 48 L HN 0.303 nan 8.230 nan 0.000 0.405 49 H N 4.508 123.541 119.070 -0.060 0.000 2.860 49 H HA 0.493 5.050 4.556 0.001 0.000 0.312 49 H C -2.068 173.212 175.328 -0.081 0.000 0.995 49 H CA -0.527 55.546 56.048 0.042 0.000 1.311 49 H CB 0.998 30.931 29.762 0.285 0.000 1.478 49 H HN 0.524 nan 8.280 nan 0.000 0.508 50 F N 5.749 125.310 119.950 -0.647 0.000 2.402 50 F HA 0.363 4.890 4.527 0.000 0.000 0.355 50 F C -0.863 174.410 175.800 -0.878 0.000 1.123 50 F CA -0.650 56.832 58.000 -0.863 0.000 1.021 50 F CB 0.745 39.338 39.000 -0.677 0.000 1.160 50 F HN 0.701 nan 8.300 nan 0.000 0.451 51 N N 7.981 125.922 118.700 -1.265 0.000 2.762 51 N HA 0.346 5.086 4.740 0.001 0.000 0.252 51 N C -3.061 171.820 175.510 -1.048 0.000 1.269 51 N CA -1.842 50.563 53.050 -1.076 0.000 0.799 51 N CB 1.341 39.331 38.487 -0.829 0.000 1.173 51 N HN 0.189 nan 8.380 nan 0.000 0.516 52 P HA 0.124 nan 4.420 nan 0.000 0.271 52 P C -0.951 175.911 177.300 -0.729 0.000 1.233 52 P CA 0.156 62.582 63.100 -1.124 0.000 0.764 52 P CB 0.387 31.069 31.700 -1.697 0.000 0.825 53 R N 3.585 123.831 120.500 -0.424 0.000 2.239 53 R HA 0.261 4.601 4.340 0.001 0.000 0.332 53 R C 1.095 177.301 176.300 -0.157 0.000 0.988 53 R CA -0.670 55.275 56.100 -0.259 0.000 0.859 53 R CB 0.642 30.822 30.300 -0.199 0.000 1.148 53 R HN 0.381 nan 8.270 nan 0.000 0.482 54 L N 2.424 123.576 121.223 -0.118 0.000 2.027 54 L HA -0.168 4.172 4.340 0.001 0.000 0.206 54 L C 1.835 178.684 176.870 -0.034 0.000 1.074 54 L CA 1.819 56.631 54.840 -0.048 0.000 0.745 54 L CB -0.866 41.184 42.059 -0.014 0.000 0.898 54 L HN 0.659 nan 8.230 nan 0.000 0.433 55 D N -0.800 119.575 120.400 -0.040 0.000 2.144 55 D HA -0.180 4.460 4.640 0.001 0.000 0.199 55 D C 1.642 177.923 176.300 -0.032 0.000 0.984 55 D CA 1.738 55.720 54.000 -0.030 0.000 0.834 55 D CB -0.687 40.095 40.800 -0.030 0.000 0.955 55 D HN 0.391 nan 8.370 nan 0.000 0.465 56 T N -4.217 110.309 114.554 -0.046 0.000 3.069 56 T HA 0.256 4.607 4.350 0.001 0.000 0.252 56 T C 0.555 175.235 174.700 -0.032 0.000 1.053 56 T CA 0.102 62.178 62.100 -0.041 0.000 0.964 56 T CB -0.347 68.489 68.868 -0.053 0.000 1.005 56 T HN 0.023 nan 8.240 nan 0.000 0.532 57 S N 2.068 117.749 115.700 -0.032 0.000 3.628 57 S HA -0.134 4.337 4.470 0.001 0.000 0.373 57 S C -0.075 174.521 174.600 -0.007 0.000 0.968 57 S CA 0.972 59.164 58.200 -0.013 0.000 1.215 57 S CB -1.573 61.630 63.200 0.004 0.000 0.912 57 S HN 1.033 nan 8.310 nan 0.000 0.495 58 E N -1.635 118.543 120.200 -0.037 0.000 2.392 58 E HA 0.627 4.977 4.350 0.001 0.000 0.279 58 E C -1.358 175.190 176.600 -0.087 0.000 0.964 58 E CA -1.126 55.261 56.400 -0.023 0.000 0.777 58 E CB 1.693 31.378 29.700 -0.026 0.000 1.249 58 E HN 0.054 nan 8.360 nan 0.000 0.449 59 V N 2.116 122.013 119.914 -0.028 0.000 2.378 59 V HA 0.295 4.415 4.120 0.001 0.000 0.288 59 V C -0.373 175.670 176.094 -0.085 0.000 1.016 59 V CA -0.736 61.470 62.300 -0.157 0.000 0.840 59 V CB 1.428 33.255 31.823 0.006 0.000 0.994 59 V HN 0.556 nan 8.190 nan 0.000 0.431 60 V N 5.898 125.651 119.914 -0.268 0.000 2.439 60 V HA 0.537 4.657 4.120 0.001 0.000 0.282 60 V C -0.462 175.519 176.094 -0.189 0.000 1.039 60 V CA -0.345 61.878 62.300 -0.128 0.000 0.913 60 V CB 1.464 33.191 31.823 -0.161 0.000 0.983 60 V HN 0.632 nan 8.190 nan 0.000 0.460 61 F N 3.530 123.470 119.950 -0.016 0.000 2.522 61 F HA 0.712 5.239 4.527 0.000 0.000 0.324 61 F C 0.382 176.312 175.800 0.217 0.000 1.077 61 F CA -0.403 57.625 58.000 0.046 0.000 0.944 61 F CB 1.984 41.082 39.000 0.164 0.000 1.175 61 F HN 0.502 nan 8.300 nan 0.000 0.468 62 N N -0.437 118.512 118.700 0.415 0.000 3.501 62 N HA 0.387 5.128 4.740 0.001 0.000 0.235 62 N C -1.721 174.133 175.510 0.574 0.000 1.442 62 N CA -0.385 53.010 53.050 0.575 0.000 0.872 62 N CB 1.840 40.625 38.487 0.496 0.000 1.414 62 N HN 0.611 nan 8.380 nan 0.000 0.485 63 S N -0.228 115.824 115.700 0.588 0.000 2.667 63 S HA 0.778 5.249 4.470 0.001 0.000 0.292 63 S C -1.135 173.560 174.600 0.158 0.000 1.126 63 S CA -0.670 57.756 58.200 0.376 0.000 0.881 63 S CB 2.615 66.053 63.200 0.396 0.000 1.132 63 S HN 0.637 nan 8.310 nan 0.000 0.492 64 K N 0.544 120.855 120.400 -0.149 0.000 2.541 64 K HA 0.465 4.785 4.320 0.001 0.000 0.250 64 K C -1.520 174.938 176.600 -0.238 0.000 0.950 64 K CA -0.250 55.762 56.287 -0.459 0.000 0.805 64 K CB 1.635 33.466 32.500 -1.115 0.000 1.166 64 K HN 0.739 nan 8.250 nan 0.000 0.430 65 E N 2.978 123.082 120.200 -0.160 0.000 2.248 65 E HA 0.134 4.485 4.350 0.001 0.000 0.267 65 E C -0.575 175.970 176.600 -0.090 0.000 0.877 65 E CA -0.358 55.989 56.400 -0.088 0.000 0.759 65 E CB 1.591 31.280 29.700 -0.020 0.000 1.182 65 E HN 0.711 nan 8.360 nan 0.000 0.418 66 Q N 0.865 120.619 119.800 -0.077 0.000 2.332 66 Q HA -0.296 4.045 4.340 0.001 0.000 0.222 66 Q C 0.623 176.573 176.000 -0.084 0.000 0.758 66 Q CA 1.525 57.290 55.803 -0.063 0.000 1.355 66 Q CB -1.352 27.363 28.738 -0.038 0.000 1.705 66 Q HN 1.080 nan 8.270 nan 0.000 0.638 67 G N -1.111 107.606 108.800 -0.137 0.000 2.192 67 G HA2 -0.234 3.726 3.960 0.001 0.000 0.193 67 G HA3 -0.234 3.726 3.960 0.001 0.000 0.193 67 G C -0.058 174.731 174.900 -0.184 0.000 0.999 67 G CA 0.664 45.672 45.100 -0.155 0.000 0.659 67 G HN 1.066 nan 8.290 nan 0.000 0.503 68 S N -0.560 115.035 115.700 -0.176 0.000 2.513 68 S HA 0.718 5.188 4.470 0.001 0.000 0.299 68 S C -0.122 174.389 174.600 -0.148 0.000 1.087 68 S CA -0.796 57.333 58.200 -0.119 0.000 1.012 68 S CB 1.748 64.942 63.200 -0.010 0.000 1.044 68 S HN 0.436 nan 8.310 nan 0.000 0.485 69 W N 1.623 122.921 121.300 -0.003 0.000 2.034 69 W HA 0.538 5.199 4.660 0.000 0.000 0.357 69 W C 1.171 177.713 176.519 0.039 0.000 1.326 69 W CA 0.624 57.974 57.345 0.009 0.000 1.318 69 W CB 0.430 29.884 29.460 -0.009 0.000 1.193 69 W HN 1.078 nan 8.180 nan 0.000 0.620 70 G N 0.060 109.094 108.800 0.390 0.000 3.212 70 G HA2 0.348 4.308 3.960 0.001 0.000 0.188 70 G HA3 0.348 4.308 3.960 0.001 0.000 0.188 70 G C -0.881 174.157 174.900 0.229 0.000 1.254 70 G CA -0.944 44.308 45.100 0.252 0.000 0.957 70 G HN 0.198 nan 8.290 nan 0.000 0.596 71 R N 1.784 122.394 120.500 0.184 0.000 2.402 71 R HA 0.082 4.422 4.340 0.001 0.000 0.331 71 R C 0.335 176.754 176.300 0.198 0.000 1.040 71 R CA -0.053 56.135 56.100 0.147 0.000 0.980 71 R CB -0.255 30.104 30.300 0.098 0.000 0.967 71 R HN 0.742 nan 8.270 nan 0.000 0.440 72 E N 3.499 123.801 120.200 0.170 0.000 2.290 72 E HA 0.052 4.402 4.350 0.001 0.000 0.277 72 E C -0.938 175.768 176.600 0.177 0.000 1.035 72 E CA -0.143 56.371 56.400 0.191 0.000 0.873 72 E CB 0.772 30.530 29.700 0.097 0.000 1.029 72 E HN 0.406 nan 8.360 nan 0.000 0.419 73 E N 3.864 124.221 120.200 0.261 0.000 2.214 73 E HA 0.406 4.756 4.350 0.001 0.000 0.274 73 E C -0.466 176.231 176.600 0.162 0.000 0.977 73 E CA -0.865 55.650 56.400 0.192 0.000 0.827 73 E CB 1.896 31.738 29.700 0.237 0.000 1.130 73 E HN 0.403 nan 8.360 nan 0.000 0.394 74 R N 0.330 120.870 120.500 0.066 0.000 2.740 74 R HA 0.481 4.821 4.340 0.001 0.000 0.282 74 R C -0.183 176.100 176.300 -0.029 0.000 0.969 74 R CA -0.465 55.679 56.100 0.073 0.000 0.918 74 R CB 1.825 32.159 30.300 0.058 0.000 1.175 74 R HN 0.647 nan 8.270 nan 0.000 0.464 75 G N 1.507 110.355 108.800 0.080 0.000 2.522 75 G HA2 0.386 4.347 3.960 0.001 0.000 0.304 75 G HA3 0.386 4.347 3.960 0.001 0.000 0.304 75 G C -2.317 172.584 174.900 0.002 0.000 1.210 75 G CA -1.142 43.916 45.100 -0.070 0.000 0.960 75 G HN 0.406 nan 8.290 nan 0.000 0.497 76 P HA 0.392 nan 4.420 nan 0.000 0.274 76 P C 0.584 177.993 177.300 0.182 0.000 1.470 76 P CA 0.646 63.752 63.100 0.010 0.000 1.001 76 P CB 0.503 32.172 31.700 -0.052 0.000 1.332 77 G N 2.265 111.174 108.800 0.182 0.000 2.725 77 G HA2 -0.101 3.859 3.960 0.001 0.000 0.220 77 G HA3 -0.101 3.859 3.960 0.001 0.000 0.220 77 G C -1.188 173.854 174.900 0.236 0.000 1.357 77 G CA -0.515 44.695 45.100 0.184 0.000 0.866 77 G HN 0.406 nan 8.290 nan 0.000 0.548 78 V N 1.454 121.453 119.914 0.140 0.000 2.357 78 V HA 0.479 4.600 4.120 0.001 0.000 0.281 78 V C -1.234 174.869 176.094 0.015 0.000 1.015 78 V CA -0.308 62.052 62.300 0.099 0.000 0.827 78 V CB 1.760 33.634 31.823 0.085 0.000 1.018 78 V HN 0.762 nan 8.190 nan 0.000 0.432 79 P HA 0.238 nan 4.420 nan 0.000 0.255 79 P C -0.488 176.452 177.300 -0.599 0.000 1.427 79 P CA 0.224 63.091 63.100 -0.389 0.000 0.863 79 P CB -0.221 31.151 31.700 -0.547 0.000 1.444 80 F N -0.620 119.295 119.950 -0.058 0.000 2.563 80 F HA 0.569 5.096 4.527 0.000 0.000 0.316 80 F C 0.466 176.270 175.800 0.007 0.000 1.076 80 F CA -0.821 57.167 58.000 -0.020 0.000 0.921 80 F CB 2.176 41.139 39.000 -0.062 0.000 1.209 80 F HN -0.278 nan 8.300 nan 0.000 0.462 81 Q N 1.954 121.888 119.800 0.224 0.000 2.359 81 Q HA 0.448 4.788 4.340 0.001 0.000 0.274 81 Q C -0.893 175.186 176.000 0.131 0.000 1.074 81 Q CA -1.057 54.827 55.803 0.136 0.000 0.810 81 Q CB 2.503 31.295 28.738 0.089 0.000 1.342 81 Q HN 0.718 nan 8.270 nan 0.000 0.427 82 R N -0.087 120.467 120.500 0.090 0.000 2.698 82 R HA 0.134 4.474 4.340 0.001 0.000 0.266 82 R C 1.131 177.467 176.300 0.060 0.000 1.026 82 R CA 1.763 57.904 56.100 0.068 0.000 1.102 82 R CB 0.090 30.416 30.300 0.043 0.000 0.978 82 R HN 0.996 nan 8.270 nan 0.000 0.436 83 G N 0.704 109.533 108.800 0.048 0.000 2.196 83 G HA2 -0.285 3.675 3.960 0.001 0.000 0.268 83 G HA3 -0.285 3.675 3.960 0.001 0.000 0.268 83 G C -0.136 174.790 174.900 0.045 0.000 0.975 83 G CA 0.211 45.332 45.100 0.035 0.000 0.648 83 G HN 0.468 nan 8.290 nan 0.000 0.538 84 Q N 0.634 120.482 119.800 0.079 0.000 2.274 84 Q HA 0.487 4.827 4.340 0.001 0.000 0.260 84 Q C -2.420 173.659 176.000 0.132 0.000 0.974 84 Q CA -1.869 53.988 55.803 0.091 0.000 0.876 84 Q CB 2.573 31.375 28.738 0.107 0.000 1.297 84 Q HN 0.322 nan 8.270 nan 0.000 0.446 85 P HA 0.372 nan 4.420 nan 0.000 0.279 85 P C -0.991 176.375 177.300 0.109 0.000 1.252 85 P CA -0.272 62.830 63.100 0.002 0.000 0.811 85 P CB 0.569 32.228 31.700 -0.068 0.000 1.035 86 F N -1.991 117.999 119.950 0.067 0.000 2.643 86 F HA 0.744 5.272 4.527 0.001 0.000 0.314 86 F C -1.112 174.746 175.800 0.097 0.000 1.096 86 F CA -1.421 56.646 58.000 0.112 0.000 0.953 86 F CB 1.855 41.037 39.000 0.304 0.000 1.345 86 F HN 0.304 nan 8.300 nan 0.000 0.468 87 E N 1.897 122.272 120.200 0.292 0.000 2.246 87 E HA 0.658 5.008 4.350 0.001 0.000 0.266 87 E C -2.219 174.577 176.600 0.327 0.000 0.880 87 E CA -0.820 55.699 56.400 0.199 0.000 0.762 87 E CB 2.544 32.294 29.700 0.082 0.000 1.180 87 E HN 0.699 nan 8.360 nan 0.000 0.416 88 V N 5.443 125.573 119.914 0.360 0.000 2.604 88 V HA 0.457 4.578 4.120 0.001 0.000 0.305 88 V C -0.470 175.726 176.094 0.170 0.000 1.043 88 V CA -0.720 61.748 62.300 0.281 0.000 0.888 88 V CB 1.793 33.837 31.823 0.369 0.000 0.995 88 V HN 0.673 nan 8.190 nan 0.000 0.429 89 L N 5.484 126.777 121.223 0.118 0.000 2.333 89 L HA 0.614 4.954 4.340 0.001 0.000 0.280 89 L C -0.846 176.070 176.870 0.077 0.000 1.004 89 L CA -0.388 54.518 54.840 0.109 0.000 0.820 89 L CB 1.933 44.060 42.059 0.113 0.000 1.247 89 L HN 0.484 nan 8.230 nan 0.000 0.416 90 I N 4.804 125.415 120.570 0.069 0.000 2.328 90 I HA 0.371 4.541 4.170 0.001 0.000 0.287 90 I C -0.391 175.823 176.117 0.162 0.000 1.012 90 I CA -0.221 61.116 61.300 0.062 0.000 1.195 90 I CB 1.437 39.411 38.000 -0.043 0.000 1.350 90 I HN 0.426 nan 8.210 nan 0.000 0.464 91 I N 6.156 126.854 120.570 0.213 0.000 2.339 91 I HA 0.475 4.646 4.170 0.001 0.000 0.290 91 I C 0.380 176.683 176.117 0.311 0.000 0.994 91 I CA -0.476 60.962 61.300 0.231 0.000 1.191 91 I CB 1.635 39.737 38.000 0.169 0.000 1.343 91 I HN 0.551 nan 8.210 nan 0.000 0.458 92 A N 5.425 128.435 122.820 0.316 0.000 2.309 92 A HA 0.683 5.004 4.320 0.001 0.000 0.290 92 A C 0.206 177.867 177.584 0.129 0.000 1.206 92 A CA -0.276 51.908 52.037 0.245 0.000 0.850 92 A CB 0.369 19.546 19.000 0.294 0.000 1.118 92 A HN 0.770 nan 8.150 nan 0.000 0.523 93 S N 1.068 116.815 115.700 0.077 0.000 2.806 93 S HA 0.532 5.002 4.470 0.001 0.000 0.315 93 S C 0.231 174.897 174.600 0.111 0.000 1.127 93 S CA -0.063 58.186 58.200 0.082 0.000 0.918 93 S CB 1.040 64.288 63.200 0.080 0.000 1.240 93 S HN 0.569 nan 8.310 nan 0.000 0.552 94 D N 0.638 121.087 120.400 0.083 0.000 2.219 94 D HA -0.072 4.569 4.640 0.001 0.000 0.205 94 D C 0.908 177.297 176.300 0.148 0.000 0.970 94 D CA 1.355 55.409 54.000 0.090 0.000 0.851 94 D CB -0.433 40.395 40.800 0.047 0.000 0.943 94 D HN 0.707 nan 8.370 nan 0.000 0.488 95 D N -0.720 119.736 120.400 0.092 0.000 2.369 95 D HA 0.296 4.937 4.640 0.001 0.000 0.211 95 D C 0.987 177.151 176.300 -0.227 0.000 1.077 95 D CA -0.043 53.988 54.000 0.052 0.000 0.842 95 D CB 0.403 41.240 40.800 0.062 0.000 0.947 95 D HN 0.283 nan 8.370 nan 0.000 0.509 96 G N -1.020 107.393 108.800 -0.645 0.000 2.343 96 G HA2 0.333 4.293 3.960 0.001 0.000 0.289 96 G HA3 0.333 4.293 3.960 0.001 0.000 0.289 96 G C -1.912 172.473 174.900 -0.858 0.000 1.295 96 G CA -1.166 43.146 45.100 -1.313 0.000 0.869 96 G HN -0.014 nan 8.290 nan 0.000 0.522 97 F N 1.217 120.967 119.950 -0.332 0.000 2.436 97 F HA 0.615 5.142 4.527 0.000 0.000 0.340 97 F C 0.728 176.522 175.800 -0.009 0.000 1.113 97 F CA -0.548 57.433 58.000 -0.031 0.000 1.022 97 F CB 2.249 41.301 39.000 0.086 0.000 1.128 97 F HN 0.100 nan 8.300 nan 0.000 0.466 98 K N 2.411 122.977 120.400 0.276 0.000 2.213 98 K HA 0.755 5.076 4.320 0.001 0.000 0.270 98 K C -0.708 176.023 176.600 0.218 0.000 1.002 98 K CA -0.759 55.672 56.287 0.240 0.000 0.868 98 K CB 1.740 34.366 32.500 0.210 0.000 1.093 98 K HN 0.667 nan 8.250 nan 0.000 0.454 99 A N 2.988 125.951 122.820 0.239 0.000 2.258 99 A HA 0.451 4.771 4.320 0.001 0.000 0.316 99 A C -0.576 177.151 177.584 0.238 0.000 1.279 99 A CA -0.673 51.485 52.037 0.201 0.000 0.876 99 A CB 0.671 19.849 19.000 0.298 0.000 1.170 99 A HN 0.447 nan 8.150 nan 0.000 0.520 100 V N 3.685 123.692 119.914 0.155 0.000 2.384 100 V HA 0.415 4.535 4.120 0.001 0.000 0.287 100 V C -0.393 175.771 176.094 0.117 0.000 1.020 100 V CA -0.447 61.942 62.300 0.149 0.000 0.850 100 V CB 1.518 33.409 31.823 0.114 0.000 0.987 100 V HN 0.607 nan 8.190 nan 0.000 0.436 101 V N 3.531 123.501 119.914 0.094 0.000 2.350 101 V HA 0.665 4.785 4.120 0.001 0.000 0.285 101 V C 0.840 176.928 176.094 -0.010 0.000 1.014 101 V CA -0.107 62.189 62.300 -0.006 0.000 0.831 101 V CB 1.072 32.743 31.823 -0.252 0.000 1.000 101 V HN 1.184 nan 8.190 nan 0.000 0.433 102 G N 4.106 112.925 108.800 0.032 0.000 2.352 102 G HA2 -0.196 3.764 3.960 0.001 0.000 0.283 102 G HA3 -0.196 3.764 3.960 0.001 0.000 0.283 102 G C 0.214 175.131 174.900 0.029 0.000 0.946 102 G CA 0.565 45.682 45.100 0.029 0.000 1.317 102 G HN 1.040 nan 8.290 nan 0.000 0.478 103 D N -2.886 117.539 120.400 0.041 0.000 3.046 103 D HA -0.113 4.528 4.640 0.001 0.000 0.210 103 D C 0.838 177.165 176.300 0.046 0.000 1.124 103 D CA 2.654 56.678 54.000 0.039 0.000 0.986 103 D CB -1.426 39.391 40.800 0.027 0.000 1.118 103 D HN 1.869 nan 8.370 nan 0.000 0.416 104 A N 0.099 122.957 122.820 0.062 0.000 2.398 104 A HA 0.643 4.963 4.320 0.001 0.000 0.301 104 A C -0.235 177.421 177.584 0.120 0.000 1.041 104 A CA -0.600 51.485 52.037 0.079 0.000 0.711 104 A CB 1.580 20.627 19.000 0.079 0.000 1.240 104 A HN 0.020 nan 8.150 nan 0.000 0.420 105 Q N 1.201 121.066 119.800 0.108 0.000 2.274 105 Q HA 0.155 4.495 4.340 0.001 0.000 0.280 105 Q C -0.151 175.964 176.000 0.191 0.000 1.047 105 Q CA 0.684 56.566 55.803 0.132 0.000 0.907 105 Q CB 0.195 28.979 28.738 0.077 0.000 1.171 105 Q HN 0.804 nan 8.270 nan 0.000 0.381 106 Y N 3.722 124.097 120.300 0.125 0.000 2.464 106 Y HA 0.222 4.772 4.550 0.001 0.000 0.288 106 Y C -0.333 175.714 175.900 0.245 0.000 1.133 106 Y CA 0.741 58.946 58.100 0.175 0.000 1.223 106 Y CB 0.548 39.138 38.460 0.217 0.000 1.187 106 Y HN 0.849 nan 8.280 nan 0.000 0.539 107 H N -0.622 118.468 119.070 0.034 0.000 3.094 107 H HA 0.265 4.821 4.556 0.000 0.000 0.346 107 H C -1.873 173.451 175.328 -0.008 0.000 1.238 107 H CA -0.959 54.999 56.048 -0.149 0.000 1.209 107 H CB 0.796 30.317 29.762 -0.401 0.000 1.911 107 H HN 0.176 nan 8.280 nan 0.000 0.540 108 H N 4.956 123.619 119.070 -0.678 0.000 2.511 108 H HA 0.279 4.835 4.556 0.000 0.000 0.328 108 H C -1.537 173.501 175.328 -0.483 0.000 1.044 108 H CA -0.633 55.185 56.048 -0.383 0.000 1.212 108 H CB 0.813 30.399 29.762 -0.294 0.000 1.428 108 H HN 0.450 nan 8.280 nan 0.000 0.483 109 F N 6.542 126.111 119.950 -0.635 0.000 2.403 109 F HA 0.367 4.895 4.527 0.001 0.000 0.355 109 F C -0.193 175.323 175.800 -0.474 0.000 1.119 109 F CA -0.829 56.971 58.000 -0.333 0.000 1.007 109 F CB 0.469 39.518 39.000 0.081 0.000 1.194 109 F HN 0.482 nan 8.300 nan 0.000 0.443 110 R N 4.316 124.425 120.500 -0.652 0.000 2.590 110 R HA 0.106 4.446 4.340 0.001 0.000 0.274 110 R C -0.291 175.793 176.300 -0.361 0.000 1.061 110 R CA -0.537 55.260 56.100 -0.505 0.000 1.081 110 R CB 0.194 30.312 30.300 -0.303 0.000 0.984 110 R HN 0.576 nan 8.270 nan 0.000 0.448 111 H N 3.150 122.151 119.070 -0.116 0.000 3.070 111 H HA -0.013 4.543 4.556 0.000 0.000 0.313 111 H C 1.063 176.398 175.328 0.013 0.000 0.997 111 H CA 0.673 56.718 56.048 -0.004 0.000 1.438 111 H CB 0.716 30.432 29.762 -0.076 0.000 1.455 111 H HN 0.454 nan 8.280 nan 0.000 0.575 112 R N 2.023 122.676 120.500 0.255 0.000 2.142 112 R HA 0.258 4.598 4.340 0.001 0.000 0.204 112 R C 0.372 176.764 176.300 0.154 0.000 1.059 112 R CA 0.237 56.435 56.100 0.162 0.000 1.055 112 R CB 0.614 31.036 30.300 0.202 0.000 0.976 112 R HN 0.325 nan 8.270 nan 0.000 0.483 113 L N 1.892 123.233 121.223 0.198 0.000 2.332 113 L HA 0.497 4.837 4.340 0.001 0.000 0.269 113 L C -2.321 174.597 176.870 0.079 0.000 1.016 113 L CA -2.452 52.463 54.840 0.126 0.000 0.809 113 L CB 0.685 42.823 42.059 0.132 0.000 1.280 113 L HN -0.179 nan 8.230 nan 0.000 0.447 114 P HA 0.131 nan 4.420 nan 0.000 0.276 114 P C 0.885 178.143 177.300 -0.070 0.000 1.235 114 P CA -0.305 62.766 63.100 -0.048 0.000 0.772 114 P CB 0.927 32.611 31.700 -0.027 0.000 0.871 115 L N 2.534 123.620 121.223 -0.228 0.000 2.089 115 L HA -0.281 4.059 4.340 0.001 0.000 0.213 115 L C 1.941 178.789 176.870 -0.037 0.000 1.079 115 L CA 2.065 56.787 54.840 -0.197 0.000 0.758 115 L CB -0.569 41.263 42.059 -0.378 0.000 0.891 115 L HN 0.436 nan 8.230 nan 0.000 0.433 116 A N -0.797 121.996 122.820 -0.044 0.000 2.216 116 A HA -0.132 4.189 4.320 0.001 0.000 0.214 116 A C 2.115 179.706 177.584 0.013 0.000 1.160 116 A CA 0.772 52.804 52.037 -0.008 0.000 0.725 116 A CB -0.376 18.615 19.000 -0.015 0.000 0.784 116 A HN 0.412 nan 8.150 nan 0.000 0.472 117 R N -0.855 119.658 120.500 0.022 0.000 2.280 117 R HA 0.134 4.475 4.340 0.001 0.000 0.195 117 R C -0.230 176.097 176.300 0.045 0.000 0.935 117 R CA -0.033 56.084 56.100 0.029 0.000 1.033 117 R CB 0.153 30.469 30.300 0.028 0.000 0.964 117 R HN 0.306 nan 8.270 nan 0.000 0.489 118 V N 1.778 121.733 119.914 0.069 0.000 2.529 118 V HA -0.007 4.114 4.120 0.001 0.000 0.292 118 V C 1.054 177.183 176.094 0.059 0.000 1.028 118 V CA 0.792 63.142 62.300 0.083 0.000 1.074 118 V CB 1.134 33.041 31.823 0.140 0.000 0.958 118 V HN 0.243 nan 8.190 nan 0.000 0.481 119 R N 3.378 123.904 120.500 0.044 0.000 2.517 119 R HA 0.494 4.835 4.340 0.001 0.000 0.265 119 R C -0.285 176.032 176.300 0.028 0.000 0.921 119 R CA -0.060 56.060 56.100 0.032 0.000 1.054 119 R CB 0.749 31.061 30.300 0.021 0.000 1.340 119 R HN 0.753 nan 8.270 nan 0.000 0.551 120 L N -2.857 118.385 121.223 0.032 0.000 2.653 120 L HA 0.631 4.972 4.340 0.001 0.000 0.257 120 L C -1.595 175.298 176.870 0.039 0.000 0.969 120 L CA -1.165 53.693 54.840 0.029 0.000 0.869 120 L CB 1.856 43.925 42.059 0.017 0.000 1.439 120 L HN -0.316 nan 8.230 nan 0.000 0.414 121 V N 1.432 121.377 119.914 0.050 0.000 2.435 121 V HA 0.582 4.703 4.120 0.001 0.000 0.290 121 V C -0.405 175.752 176.094 0.104 0.000 1.030 121 V CA -0.325 62.017 62.300 0.071 0.000 0.881 121 V CB 1.430 33.302 31.823 0.081 0.000 0.983 121 V HN 0.835 nan 8.190 nan 0.000 0.445 122 E N 3.260 123.529 120.200 0.114 0.000 2.224 122 E HA 0.639 4.989 4.350 0.001 0.000 0.265 122 E C -1.990 174.682 176.600 0.121 0.000 0.878 122 E CA -0.493 55.986 56.400 0.131 0.000 0.759 122 E CB 2.345 32.124 29.700 0.132 0.000 1.164 122 E HN 0.486 nan 8.360 nan 0.000 0.414 123 V N 3.556 123.532 119.914 0.103 0.000 2.444 123 V HA 0.748 4.869 4.120 0.001 0.000 0.294 123 V C 0.377 176.403 176.094 -0.115 0.000 1.022 123 V CA -0.303 61.993 62.300 -0.008 0.000 0.850 123 V CB 1.302 33.138 31.823 0.022 0.000 0.992 123 V HN 0.769 nan 8.190 nan 0.000 0.426 124 G N 1.958 110.488 108.800 -0.450 0.000 2.866 124 G HA2 0.874 4.834 3.960 0.001 0.000 0.289 124 G HA3 0.874 4.834 3.960 0.001 0.000 0.289 124 G C -0.107 174.600 174.900 -0.322 0.000 1.396 124 G CA 0.116 44.999 45.100 -0.361 0.000 0.848 124 G HN 1.493 nan 8.290 nan 0.000 0.515 125 G N -0.542 108.237 108.800 -0.036 0.000 2.545 125 G HA2 -0.065 3.895 3.960 0.001 0.000 0.216 125 G HA3 -0.065 3.895 3.960 0.001 0.000 0.216 125 G C -0.860 174.063 174.900 0.038 0.000 1.314 125 G CA 0.027 45.174 45.100 0.079 0.000 0.906 125 G HN 0.797 nan 8.290 nan 0.000 0.563 126 D N 1.056 121.494 120.400 0.064 0.000 2.508 126 D HA 0.456 5.096 4.640 0.001 0.000 0.224 126 D C 0.012 176.254 176.300 -0.096 0.000 1.171 126 D CA 0.728 54.731 54.000 0.005 0.000 1.006 126 D CB 0.953 41.767 40.800 0.023 0.000 1.073 126 D HN 0.782 nan 8.370 nan 0.000 0.513 127 V N 1.293 121.111 119.914 -0.160 0.000 3.048 127 V HA 0.185 4.306 4.120 0.001 0.000 0.303 127 V C -1.628 174.362 176.094 -0.174 0.000 1.214 127 V CA -0.742 61.377 62.300 -0.301 0.000 0.984 127 V CB 2.589 34.019 31.823 -0.654 0.000 1.054 127 V HN 0.171 nan 8.190 nan 0.000 0.430 128 Q N 4.600 124.307 119.800 -0.155 0.000 2.430 128 Q HA 0.379 4.720 4.340 0.001 0.000 0.245 128 Q C -0.882 175.026 176.000 -0.154 0.000 1.021 128 Q CA -0.659 55.072 55.803 -0.121 0.000 0.867 128 Q CB 1.883 30.561 28.738 -0.100 0.000 1.210 128 Q HN 0.601 nan 8.270 nan 0.000 0.487 129 L N 2.825 123.965 121.223 -0.139 0.000 2.360 129 L HA 0.042 4.382 4.340 0.001 0.000 0.276 129 L C 0.764 177.536 176.870 -0.162 0.000 1.121 129 L CA 0.690 55.430 54.840 -0.166 0.000 0.845 129 L CB 0.733 42.694 42.059 -0.164 0.000 1.143 129 L HN 0.491 nan 8.230 nan 0.000 0.452 130 D N 1.778 122.061 120.400 -0.195 0.000 2.259 130 D HA 0.087 4.728 4.640 0.001 0.000 0.216 130 D C -0.150 176.069 176.300 -0.137 0.000 0.961 130 D CA 1.082 54.989 54.000 -0.155 0.000 0.878 130 D CB 0.498 41.194 40.800 -0.172 0.000 1.009 130 D HN 0.566 nan 8.370 nan 0.000 0.490 131 S N -1.518 114.085 115.700 -0.162 0.000 2.586 131 S HA 0.484 4.955 4.470 0.001 0.000 0.277 131 S C -1.559 172.944 174.600 -0.161 0.000 1.131 131 S CA -1.012 57.100 58.200 -0.147 0.000 0.848 131 S CB 1.317 64.462 63.200 -0.092 0.000 1.091 131 S HN -0.049 nan 8.310 nan 0.000 0.453 132 V N 2.775 122.586 119.914 -0.171 0.000 2.443 132 V HA 0.692 4.812 4.120 0.001 0.000 0.293 132 V C -0.657 175.366 176.094 -0.119 0.000 1.021 132 V CA -0.585 61.632 62.300 -0.138 0.000 0.848 132 V CB 1.571 33.292 31.823 -0.170 0.000 0.998 132 V HN 0.864 nan 8.190 nan 0.000 0.424 133 R N 4.673 125.082 120.500 -0.151 0.000 2.599 133 R HA 0.679 5.019 4.340 0.001 0.000 0.295 133 R C -1.161 174.898 176.300 -0.401 0.000 0.963 133 R CA -0.662 55.239 56.100 -0.333 0.000 0.883 133 R CB 2.613 32.629 30.300 -0.474 0.000 1.171 133 R HN 0.586 nan 8.270 nan 0.000 0.450 134 I N 3.431 123.733 120.570 -0.446 0.000 2.362 134 I HA 0.378 4.548 4.170 0.001 0.000 0.289 134 I C -0.476 175.406 176.117 -0.393 0.000 0.994 134 I CA -0.399 60.736 61.300 -0.276 0.000 1.158 134 I CB 0.874 38.811 38.000 -0.106 0.000 1.315 134 I HN 0.313 nan 8.210 nan 0.000 0.451 135 F N 0.000 119.976 119.950 0.043 0.000 2.286 135 F HA 0.000 4.527 4.527 0.000 0.000 0.279 135 F CA 0.000 58.023 58.000 0.039 0.000 1.383 135 F CB 0.000 39.022 39.000 0.036 0.000 1.145 135 F HN 0.000 nan 8.300 nan 0.000 0.574