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 1b7n_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFERcELAR TLKRLGMDGY RGISLANWMc LAKWLSGYNT RATNYNAGDR DATA SEQUENCE STDYGIFQIN SRYWcNDGKT PGAVNAcHLS cSALLQDNIA DAVAcAKRVV DATA SEQUENCE RDPQGIRAWV AWRNRcQNRD VRQYVQGcGV 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.587 176.600 -0.022 0.000 0.988 1 K CA 0.000 56.235 56.287 -0.087 0.000 0.838 1 K CB 0.000 32.361 32.500 -0.231 0.000 1.064 2 V N 5.157 125.045 119.914 -0.042 0.000 2.293 2 V HA 0.394 4.516 4.120 0.003 0.000 0.275 2 V C -0.295 175.832 176.094 0.054 0.000 1.021 2 V CA -0.594 61.744 62.300 0.064 0.000 0.815 2 V CB 0.207 32.057 31.823 0.045 0.000 1.025 2 V HN 0.568 nan 8.190 nan 0.000 0.448 3 F N 2.466 122.431 119.950 0.024 0.000 2.506 3 F HA 0.214 4.743 4.527 0.002 0.000 0.351 3 F C 1.188 176.971 175.800 -0.029 0.000 1.136 3 F CA 0.260 58.235 58.000 -0.042 0.000 1.298 3 F CB 0.614 39.527 39.000 -0.145 0.000 1.145 3 F HN 0.446 nan 8.300 nan 0.000 0.593 4 E N 1.822 122.090 120.200 0.114 0.000 2.283 4 E HA 0.178 4.530 4.350 0.003 0.000 0.271 4 E C 0.946 177.507 176.600 -0.066 0.000 1.031 4 E CA -0.636 55.799 56.400 0.059 0.000 0.868 4 E CB 1.353 31.071 29.700 0.029 0.000 1.094 4 E HN 0.555 nan 8.360 nan 0.000 0.401 5 R N 1.492 121.942 120.500 -0.084 0.000 2.171 5 R HA -0.267 4.075 4.340 0.003 0.000 0.232 5 R C 1.868 178.072 176.300 -0.160 0.000 1.116 5 R CA 2.612 58.593 56.100 -0.199 0.000 0.901 5 R CB -0.643 29.677 30.300 0.033 0.000 0.850 5 R HN 0.692 nan 8.270 nan 0.000 0.431 6 c N 0.510 119.079 118.600 -0.052 0.000 2.422 6 c HA -0.060 4.512 4.570 0.003 0.000 0.279 6 c C 2.598 176.673 174.090 -0.025 0.000 1.305 6 c CA 0.902 57.214 56.329 -0.029 0.000 1.757 6 c CB -1.008 41.500 42.510 -0.003 0.000 1.962 6 c HN 0.677 nan 8.230 nan 0.000 0.499 7 E N 0.570 120.768 120.200 -0.004 0.000 2.085 7 E HA -0.250 4.102 4.350 0.003 0.000 0.194 7 E C 2.047 178.694 176.600 0.078 0.000 0.994 7 E CA 1.233 57.665 56.400 0.054 0.000 0.801 7 E CB -0.192 29.559 29.700 0.086 0.000 0.743 7 E HN 0.530 nan 8.360 nan 0.000 0.453 8 L N 0.801 122.016 121.223 -0.014 0.000 2.056 8 L HA -0.018 4.324 4.340 0.003 0.000 0.207 8 L C 2.287 179.013 176.870 -0.239 0.000 1.078 8 L CA 2.049 56.723 54.840 -0.277 0.000 0.749 8 L CB -0.698 40.994 42.059 -0.612 0.000 0.901 8 L HN 0.166 nan 8.230 nan 0.000 0.433 9 A N -0.252 122.473 122.820 -0.158 0.000 1.908 9 A HA -0.233 4.089 4.320 0.003 0.000 0.218 9 A C 2.432 179.986 177.584 -0.050 0.000 1.181 9 A CA 1.948 53.938 52.037 -0.078 0.000 0.627 9 A CB -0.544 18.441 19.000 -0.024 0.000 0.818 9 A HN 0.519 nan 8.150 nan 0.000 0.445 10 R N -1.195 119.285 120.500 -0.034 0.000 2.115 10 R HA -0.042 4.300 4.340 0.003 0.000 0.226 10 R C 2.201 178.485 176.300 -0.027 0.000 1.100 10 R CA 1.535 57.625 56.100 -0.017 0.000 0.980 10 R CB -0.575 29.725 30.300 0.000 0.000 0.875 10 R HN 0.527 nan 8.270 nan 0.000 0.445 11 T N 1.724 116.256 114.554 -0.037 0.000 2.746 11 T HA -0.084 4.268 4.350 0.003 0.000 0.267 11 T C 1.882 176.523 174.700 -0.099 0.000 1.039 11 T CA 1.017 63.093 62.100 -0.039 0.000 1.142 11 T CB -0.109 68.755 68.868 -0.007 0.000 0.866 11 T HN 0.123 nan 8.240 nan 0.000 0.444 12 L N 0.517 121.652 121.223 -0.148 0.000 2.056 12 L HA -0.066 4.276 4.340 0.003 0.000 0.207 12 L C 2.715 179.512 176.870 -0.122 0.000 1.078 12 L CA 1.304 56.041 54.840 -0.171 0.000 0.749 12 L CB -0.440 41.513 42.059 -0.178 0.000 0.901 12 L HN 0.209 nan 8.230 nan 0.000 0.433 13 K N 0.387 120.748 120.400 -0.065 0.000 2.026 13 K HA -0.181 4.141 4.320 0.003 0.000 0.208 13 K C 2.274 178.855 176.600 -0.032 0.000 1.048 13 K CA 1.336 57.605 56.287 -0.029 0.000 0.929 13 K CB 0.029 32.527 32.500 -0.002 0.000 0.713 13 K HN 0.181 nan 8.250 nan 0.000 0.439 14 R N 0.239 120.719 120.500 -0.034 0.000 2.152 14 R HA -0.066 4.276 4.340 0.003 0.000 0.232 14 R C 1.976 178.250 176.300 -0.042 0.000 1.117 14 R CA 0.959 57.043 56.100 -0.027 0.000 0.981 14 R CB -0.168 30.122 30.300 -0.017 0.000 0.870 14 R HN 0.247 nan 8.270 nan 0.000 0.451 15 L N -0.179 121.000 121.223 -0.073 0.000 2.599 15 L HA 0.135 4.477 4.340 0.003 0.000 0.230 15 L C 0.919 177.714 176.870 -0.124 0.000 1.141 15 L CA 0.343 55.122 54.840 -0.102 0.000 0.877 15 L CB 0.163 42.140 42.059 -0.137 0.000 1.009 15 L HN 0.439 nan 8.230 nan 0.000 0.447 16 G N -0.703 108.047 108.800 -0.084 0.000 2.137 16 G HA2 -0.265 3.697 3.960 0.003 0.000 0.237 16 G HA3 -0.265 3.697 3.960 0.003 0.000 0.237 16 G C 0.740 175.608 174.900 -0.053 0.000 1.002 16 G CA 0.158 45.230 45.100 -0.047 0.000 0.702 16 G HN 0.135 nan 8.290 nan 0.000 0.515 17 M N 0.149 119.676 119.600 -0.123 0.000 2.514 17 M HA 0.147 4.629 4.480 0.003 0.000 0.258 17 M C 0.802 177.192 176.300 0.150 0.000 1.119 17 M CA 0.217 55.419 55.300 -0.163 0.000 1.111 17 M CB -0.387 31.874 32.600 -0.566 0.000 1.390 17 M HN 0.226 nan 8.290 nan 0.000 0.475 18 D N 1.341 121.816 120.400 0.126 0.000 2.346 18 D HA 0.285 4.927 4.640 0.003 0.000 0.267 18 D C 1.162 177.572 176.300 0.184 0.000 1.320 18 D CA 1.110 55.214 54.000 0.174 0.000 0.951 18 D CB 0.101 40.963 40.800 0.104 0.000 1.079 18 D HN 0.581 nan 8.370 nan 0.000 0.509 19 G N 3.736 112.669 108.800 0.222 0.000 2.159 19 G HA2 -0.336 3.626 3.960 0.003 0.000 0.256 19 G HA3 -0.336 3.626 3.960 0.003 0.000 0.256 19 G C 0.295 175.290 174.900 0.158 0.000 0.977 19 G CA 0.156 45.344 45.100 0.146 0.000 0.652 19 G HN 0.599 nan 8.290 nan 0.000 0.531 20 Y N 2.457 122.861 120.300 0.172 0.000 2.729 20 Y HA 0.337 4.889 4.550 0.003 0.000 0.331 20 Y C 1.486 177.456 175.900 0.117 0.000 1.208 20 Y CA 0.493 58.681 58.100 0.147 0.000 1.521 20 Y CB 0.343 38.912 38.460 0.181 0.000 1.233 20 Y HN 0.355 nan 8.280 nan 0.000 0.539 21 R N 4.031 124.234 120.500 -0.495 0.000 3.516 21 R HA -0.209 4.133 4.340 0.003 0.000 0.271 21 R C 1.024 177.228 176.300 -0.160 0.000 1.098 21 R CA 0.970 56.861 56.100 -0.349 0.000 0.732 21 R CB -2.277 27.817 30.300 -0.343 0.000 1.152 21 R HN 1.462 nan 8.270 nan 0.000 0.455 22 G N -0.549 108.189 108.800 -0.103 0.000 2.162 22 G HA2 -0.332 3.630 3.960 0.003 0.000 0.260 22 G HA3 -0.332 3.630 3.960 0.003 0.000 0.260 22 G C 0.281 175.136 174.900 -0.076 0.000 0.976 22 G CA 0.375 45.432 45.100 -0.071 0.000 0.655 22 G HN 0.426 nan 8.290 nan 0.000 0.533 23 I N 2.606 123.131 120.570 -0.077 0.000 2.312 23 I HA 0.385 4.557 4.170 0.003 0.000 0.291 23 I C 1.251 177.344 176.117 -0.040 0.000 1.031 23 I CA -0.160 61.020 61.300 -0.200 0.000 1.293 23 I CB 1.348 39.016 38.000 -0.553 0.000 1.403 23 I HN 0.326 nan 8.210 nan 0.000 0.484 24 S N 5.470 121.150 115.700 -0.034 0.000 2.589 24 S HA 0.118 4.590 4.470 0.003 0.000 0.265 24 S C 0.930 175.636 174.600 0.177 0.000 1.342 24 S CA -0.613 57.636 58.200 0.082 0.000 1.005 24 S CB 1.145 64.390 63.200 0.074 0.000 0.909 24 S HN 0.587 nan 8.310 nan 0.000 0.555 25 L N 1.790 123.155 121.223 0.237 0.000 2.083 25 L HA 0.072 4.414 4.340 0.003 0.000 0.209 25 L C 2.716 179.731 176.870 0.241 0.000 1.083 25 L CA 2.214 57.229 54.840 0.292 0.000 0.752 25 L CB -1.496 40.670 42.059 0.177 0.000 0.899 25 L HN 0.971 nan 8.230 nan 0.000 0.433 26 A N -0.740 122.190 122.820 0.184 0.000 1.940 26 A HA -0.233 4.089 4.320 0.003 0.000 0.219 26 A C 2.142 179.818 177.584 0.152 0.000 1.176 26 A CA 1.926 54.079 52.037 0.194 0.000 0.631 26 A CB -0.692 18.426 19.000 0.197 0.000 0.814 26 A HN 0.584 nan 8.150 nan 0.000 0.446 27 N N -1.127 117.646 118.700 0.122 0.000 2.142 27 N HA -0.162 4.580 4.740 0.003 0.000 0.186 27 N C 1.643 177.195 175.510 0.070 0.000 1.023 27 N CA 1.408 54.526 53.050 0.113 0.000 0.852 27 N CB -0.368 38.127 38.487 0.014 0.000 0.998 27 N HN 0.781 nan 8.380 nan 0.000 0.424 28 W N 1.146 122.470 121.300 0.040 0.000 2.388 28 W HA 0.017 4.679 4.660 0.002 0.000 0.294 28 W C 2.418 178.969 176.519 0.054 0.000 1.212 28 W CA 0.101 57.458 57.345 0.020 0.000 1.271 28 W CB -0.115 29.348 29.460 0.006 0.000 1.126 28 W HN -0.000 nan 8.180 nan 0.000 0.535 29 M N -0.687 119.056 119.600 0.238 0.000 2.086 29 M HA -0.200 4.282 4.480 0.003 0.000 0.261 29 M C 2.253 178.466 176.300 -0.144 0.000 1.067 29 M CA 1.303 56.661 55.300 0.098 0.000 1.116 29 M CB -1.977 30.695 32.600 0.120 0.000 1.348 29 M HN 0.206 nan 8.290 nan 0.000 0.407 30 c N 0.716 119.052 118.600 -0.440 0.000 2.413 30 c HA -0.161 4.411 4.570 0.003 0.000 0.277 30 c C 2.818 176.866 174.090 -0.070 0.000 1.265 30 c CA 0.868 56.790 56.329 -0.679 0.000 1.752 30 c CB -1.277 40.973 42.510 -0.432 0.000 1.998 30 c HN 0.524 nan 8.230 nan 0.000 0.489 31 L N 2.077 123.349 121.223 0.081 0.000 1.994 31 L HA 0.061 4.403 4.340 0.003 0.000 0.208 31 L C 2.698 179.604 176.870 0.061 0.000 1.071 31 L CA 2.723 57.639 54.840 0.127 0.000 0.745 31 L CB -1.029 41.072 42.059 0.070 0.000 0.892 31 L HN 0.343 nan 8.230 nan 0.000 0.431 32 A N -0.643 122.217 122.820 0.066 0.000 1.933 32 A HA -0.245 4.077 4.320 0.003 0.000 0.218 32 A C 2.316 179.803 177.584 -0.162 0.000 1.175 32 A CA 1.923 53.901 52.037 -0.098 0.000 0.628 32 A CB -0.642 18.243 19.000 -0.192 0.000 0.814 32 A HN 0.467 nan 8.150 nan 0.000 0.444 33 K N -0.678 119.582 120.400 -0.234 0.000 2.009 33 K HA -0.178 4.144 4.320 0.003 0.000 0.210 33 K C 1.577 177.818 176.600 -0.598 0.000 1.049 33 K CA 1.970 57.834 56.287 -0.706 0.000 0.929 33 K CB -0.665 31.468 32.500 -0.612 0.000 0.714 33 K HN 0.634 nan 8.250 nan 0.000 0.440 34 W N -0.269 120.937 121.300 -0.157 0.000 2.436 34 W HA 0.014 4.674 4.660 0.001 0.000 0.284 34 W C 1.753 178.235 176.519 -0.061 0.000 1.225 34 W CA -0.082 57.210 57.345 -0.088 0.000 1.271 34 W CB -0.108 29.319 29.460 -0.054 0.000 1.114 34 W HN 0.094 nan 8.180 nan 0.000 0.559 35 L N -0.009 121.278 121.223 0.107 0.000 2.072 35 L HA -0.087 4.255 4.340 0.003 0.000 0.205 35 L C 2.141 179.026 176.870 0.025 0.000 1.079 35 L CA 2.250 57.142 54.840 0.086 0.000 0.752 35 L CB -0.762 41.325 42.059 0.046 0.000 0.906 35 L HN 0.026 nan 8.230 nan 0.000 0.436 36 S N -3.539 112.119 115.700 -0.070 0.000 2.800 36 S HA 0.326 4.798 4.470 0.003 0.000 0.266 36 S C 1.151 175.663 174.600 -0.146 0.000 1.029 36 S CA 0.187 58.341 58.200 -0.076 0.000 1.302 36 S CB 0.154 63.319 63.200 -0.058 0.000 1.212 36 S HN 0.444 nan 8.310 nan 0.000 0.683 37 G N 1.532 110.149 108.800 -0.305 0.000 2.225 37 G HA2 -0.342 3.620 3.960 0.003 0.000 0.267 37 G HA3 -0.342 3.620 3.960 0.003 0.000 0.267 37 G C 0.322 175.014 174.900 -0.346 0.000 1.024 37 G CA 0.243 45.075 45.100 -0.447 0.000 0.784 37 G HN 1.105 nan 8.290 nan 0.000 0.507 38 Y N -3.253 116.983 120.300 -0.106 0.000 4.490 38 Y HA -0.262 4.291 4.550 0.005 0.000 0.233 38 Y C 1.076 176.991 175.900 0.025 0.000 1.101 38 Y CA 0.421 58.479 58.100 -0.071 0.000 2.010 38 Y CB -1.748 36.716 38.460 0.006 0.000 1.622 38 Y HN 0.590 nan 8.280 nan 0.000 0.675 39 N N 1.461 120.216 118.700 0.092 0.000 2.426 39 N HA 0.175 4.917 4.740 0.003 0.000 0.257 39 N C 0.883 176.435 175.510 0.070 0.000 1.002 39 N CA 0.418 53.519 53.050 0.085 0.000 0.942 39 N CB 1.246 39.753 38.487 0.034 0.000 1.112 39 N HN 0.220 nan 8.380 nan 0.000 0.499 40 T N 1.065 115.686 114.554 0.113 0.000 3.035 40 T HA 0.022 4.374 4.350 0.003 0.000 0.268 40 T C 1.269 176.023 174.700 0.090 0.000 1.109 40 T CA 0.881 63.041 62.100 0.100 0.000 1.119 40 T CB -0.021 68.937 68.868 0.150 0.000 0.900 40 T HN 0.467 nan 8.240 nan 0.000 0.503 41 R N 0.837 121.382 120.500 0.075 0.000 2.334 41 R HA 0.487 4.829 4.340 0.003 0.000 0.216 41 R C 0.992 177.333 176.300 0.068 0.000 0.905 41 R CA 0.082 56.227 56.100 0.075 0.000 1.064 41 R CB 0.059 30.392 30.300 0.054 0.000 1.046 41 R HN 0.449 nan 8.270 nan 0.000 0.508 42 A N 1.858 124.711 122.820 0.055 0.000 2.565 42 A HA 0.117 4.439 4.320 0.003 0.000 0.237 42 A C 0.349 177.953 177.584 0.033 0.000 1.053 42 A CA 0.613 52.673 52.037 0.038 0.000 0.755 42 A CB 0.060 19.077 19.000 0.029 0.000 0.980 42 A HN 0.290 nan 8.150 nan 0.000 0.506 43 T N -0.104 114.449 114.554 -0.000 0.000 2.933 43 T HA 0.593 4.945 4.350 0.003 0.000 0.305 43 T C -0.953 173.722 174.700 -0.041 0.000 1.092 43 T CA -0.869 61.187 62.100 -0.073 0.000 1.008 43 T CB 1.517 70.317 68.868 -0.113 0.000 1.102 43 T HN 0.745 nan 8.240 nan 0.000 0.469 44 N N 1.016 119.681 118.700 -0.058 0.000 2.480 44 N HA 0.374 5.116 4.740 0.003 0.000 0.289 44 N C -1.801 173.722 175.510 0.023 0.000 1.073 44 N CA -0.743 52.311 53.050 0.006 0.000 0.885 44 N CB 1.415 39.919 38.487 0.027 0.000 1.421 44 N HN 0.825 nan 8.380 nan 0.000 0.503 45 Y N 3.131 123.396 120.300 -0.059 0.000 2.308 45 Y HA 0.444 4.995 4.550 0.002 0.000 0.329 45 Y C -0.497 175.396 175.900 -0.012 0.000 1.111 45 Y CA -0.601 57.471 58.100 -0.046 0.000 1.179 45 Y CB 0.819 39.259 38.460 -0.034 0.000 1.201 45 Y HN 0.479 nan 8.280 nan 0.000 0.483 46 N N 5.894 124.179 118.700 -0.692 0.000 2.609 46 N HA 0.199 4.941 4.740 0.003 0.000 0.234 46 N C 0.325 175.309 175.510 -0.876 0.000 1.001 46 N CA 0.212 52.937 53.050 -0.542 0.000 0.926 46 N CB 1.751 40.080 38.487 -0.263 0.000 1.130 46 N HN 0.890 nan 8.380 nan 0.000 0.510 47 A N 2.114 124.518 122.820 -0.694 0.000 1.978 47 A HA -0.090 4.232 4.320 0.003 0.000 0.220 47 A C 2.085 179.552 177.584 -0.194 0.000 1.170 47 A CA 1.925 53.729 52.037 -0.389 0.000 0.636 47 A CB -0.603 18.367 19.000 -0.050 0.000 0.810 47 A HN 0.614 nan 8.150 nan 0.000 0.448 48 G N 0.312 109.013 108.800 -0.166 0.000 2.418 48 G HA2 -0.219 3.743 3.960 0.003 0.000 0.217 48 G HA3 -0.219 3.743 3.960 0.003 0.000 0.217 48 G C 1.096 175.946 174.900 -0.084 0.000 1.158 48 G CA 1.427 46.473 45.100 -0.090 0.000 0.771 48 G HN 0.709 nan 8.290 nan 0.000 0.545 49 D N -1.450 118.877 120.400 -0.122 0.000 2.469 49 D HA 0.056 4.698 4.640 0.003 0.000 0.215 49 D C 0.942 177.191 176.300 -0.085 0.000 1.154 49 D CA -0.453 53.494 54.000 -0.087 0.000 0.832 49 D CB -0.158 40.600 40.800 -0.071 0.000 1.008 49 D HN 0.275 nan 8.370 nan 0.000 0.506 50 R N -0.023 120.400 120.500 -0.128 0.000 3.776 50 R HA -0.143 4.199 4.340 0.003 0.000 0.312 50 R C -0.067 176.275 176.300 0.071 0.000 1.181 50 R CA 0.958 57.068 56.100 0.017 0.000 0.836 50 R CB -2.773 27.581 30.300 0.090 0.000 1.324 50 R HN 0.495 nan 8.270 nan 0.000 0.501 51 S N -1.324 114.339 115.700 -0.061 0.000 2.739 51 S HA 0.787 5.259 4.470 0.003 0.000 0.306 51 S C 0.006 174.648 174.600 0.070 0.000 1.115 51 S CA -0.585 57.635 58.200 0.033 0.000 0.985 51 S CB 2.874 66.061 63.200 -0.021 0.000 1.133 51 S HN 0.086 nan 8.310 nan 0.000 0.541 52 T N 1.499 116.139 114.554 0.142 0.000 2.916 52 T HA 0.469 4.821 4.350 0.003 0.000 0.298 52 T C -1.866 172.818 174.700 -0.027 0.000 1.031 52 T CA -0.731 61.386 62.100 0.028 0.000 0.993 52 T CB 1.424 70.241 68.868 -0.085 0.000 1.045 52 T HN 0.632 nan 8.240 nan 0.000 0.454 53 D N 1.953 122.298 120.400 -0.092 0.000 2.232 53 D HA 0.345 4.986 4.640 0.003 0.000 0.242 53 D C -0.835 175.400 176.300 -0.109 0.000 1.093 53 D CA 0.001 54.033 54.000 0.053 0.000 0.845 53 D CB 1.118 41.989 40.800 0.119 0.000 1.124 53 D HN 0.437 nan 8.370 nan 0.000 0.467 54 Y N 0.487 120.898 120.300 0.185 0.000 2.364 54 Y HA 0.475 5.027 4.550 0.004 0.000 0.340 54 Y C 1.264 177.255 175.900 0.152 0.000 0.975 54 Y CA -0.258 57.934 58.100 0.154 0.000 1.089 54 Y CB 2.015 40.560 38.460 0.143 0.000 1.192 54 Y HN 0.652 nan 8.280 nan 0.000 0.454 55 G N 2.203 111.155 108.800 0.253 0.000 2.645 55 G HA2 -0.323 3.639 3.960 0.003 0.000 0.239 55 G HA3 -0.323 3.639 3.960 0.003 0.000 0.239 55 G C 0.748 175.695 174.900 0.079 0.000 1.331 55 G CA 0.048 45.247 45.100 0.165 0.000 0.890 55 G HN 0.856 nan 8.290 nan 0.000 0.572 56 I N -0.653 119.902 120.570 -0.025 0.000 2.335 56 I HA -0.016 4.156 4.170 0.003 0.000 0.251 56 I C 1.956 177.844 176.117 -0.381 0.000 1.129 56 I CA 1.839 62.996 61.300 -0.239 0.000 1.402 56 I CB -0.136 37.622 38.000 -0.404 0.000 1.069 56 I HN 0.388 nan 8.210 nan 0.000 0.424 57 F N 0.525 120.503 119.950 0.048 0.000 2.639 57 F HA 0.202 4.732 4.527 0.004 0.000 0.302 57 F C 0.569 176.516 175.800 0.245 0.000 1.097 57 F CA -0.483 57.535 58.000 0.031 0.000 1.294 57 F CB 0.236 39.245 39.000 0.016 0.000 1.027 57 F HN -0.031 nan 8.300 nan 0.000 0.550 58 Q N 1.333 121.338 119.800 0.341 0.000 2.431 58 Q HA -0.217 4.125 4.340 0.003 0.000 0.344 58 Q C -0.239 176.040 176.000 0.465 0.000 1.384 58 Q CA 0.699 56.711 55.803 0.349 0.000 0.984 58 Q CB -1.677 27.238 28.738 0.295 0.000 1.204 58 Q HN 0.528 nan 8.270 nan 0.000 0.392 59 I N 1.228 122.071 120.570 0.456 0.000 2.496 59 I HA 0.033 4.205 4.170 0.003 0.000 0.285 59 I C 1.279 177.670 176.117 0.457 0.000 1.080 59 I CA 0.067 61.618 61.300 0.418 0.000 1.404 59 I CB 0.522 38.724 38.000 0.336 0.000 1.403 59 I HN 0.175 nan 8.210 nan 0.000 0.539 60 N N 4.002 122.999 118.700 0.495 0.000 2.488 60 N HA 0.001 4.743 4.740 0.003 0.000 0.274 60 N C 1.047 176.809 175.510 0.418 0.000 1.111 60 N CA -0.031 53.289 53.050 0.451 0.000 0.974 60 N CB 1.275 40.012 38.487 0.417 0.000 1.089 60 N HN 0.713 nan 8.380 nan 0.000 0.465 61 S N 3.607 119.500 115.700 0.321 0.000 2.447 61 S HA -0.140 4.332 4.470 0.003 0.000 0.233 61 S C 1.779 176.378 174.600 -0.003 0.000 1.006 61 S CA 0.509 58.836 58.200 0.212 0.000 0.957 61 S CB -0.058 63.321 63.200 0.298 0.000 0.773 61 S HN 0.709 nan 8.310 nan 0.000 0.507 62 R N 0.334 120.739 120.500 -0.158 0.000 2.096 62 R HA -0.101 4.241 4.340 0.003 0.000 0.235 62 R C 1.096 176.963 176.300 -0.723 0.000 1.127 62 R CA 1.941 57.711 56.100 -0.550 0.000 0.968 62 R CB -0.172 29.559 30.300 -0.947 0.000 0.861 62 R HN 0.687 nan 8.270 nan 0.000 0.440 63 Y N -4.494 115.620 120.300 -0.310 0.000 2.494 63 Y HA 0.214 4.765 4.550 0.003 0.000 0.271 63 Y C 1.154 176.631 175.900 -0.705 0.000 1.113 63 Y CA -0.820 56.894 58.100 -0.644 0.000 1.240 63 Y CB -0.236 37.566 38.460 -1.097 0.000 1.268 63 Y HN -0.005 nan 8.280 nan 0.000 0.510 64 W N 0.631 122.017 121.300 0.144 0.000 2.683 64 W HA 0.313 4.975 4.660 0.003 0.000 0.267 64 W C 0.556 177.078 176.519 0.005 0.000 1.243 64 W CA 0.146 57.527 57.345 0.059 0.000 1.380 64 W CB 0.258 29.767 29.460 0.081 0.000 1.063 64 W HN 0.046 nan 8.180 nan 0.000 0.599 65 c N -0.628 118.086 118.600 0.190 0.000 3.171 65 c HA 0.667 5.239 4.570 0.003 0.000 0.308 65 c C -0.664 173.428 174.090 0.003 0.000 1.334 65 c CA -1.346 55.025 56.329 0.070 0.000 1.473 65 c CB 1.026 43.561 42.510 0.042 0.000 1.866 65 c HN 0.152 nan 8.230 nan 0.000 0.465 66 N N 0.834 119.514 118.700 -0.033 0.000 2.408 66 N HA 0.498 5.240 4.740 0.003 0.000 0.280 66 N C -0.001 175.472 175.510 -0.061 0.000 1.002 66 N CA -0.119 52.910 53.050 -0.036 0.000 0.907 66 N CB 1.139 39.613 38.487 -0.022 0.000 1.161 66 N HN 0.859 nan 8.380 nan 0.000 0.488 67 D N 1.924 122.306 120.400 -0.030 0.000 2.500 67 D HA 0.191 4.833 4.640 0.003 0.000 0.217 67 D C 1.075 177.384 176.300 0.016 0.000 1.159 67 D CA 0.210 54.199 54.000 -0.019 0.000 0.828 67 D CB -0.368 40.460 40.800 0.047 0.000 1.039 67 D HN 0.685 nan 8.370 nan 0.000 0.512 68 G N 1.967 110.773 108.800 0.010 0.000 2.196 68 G HA2 -0.388 3.574 3.960 0.003 0.000 0.268 68 G HA3 -0.388 3.574 3.960 0.003 0.000 0.268 68 G C 0.716 175.628 174.900 0.021 0.000 0.975 68 G CA 0.898 46.005 45.100 0.011 0.000 0.648 68 G HN 0.635 nan 8.290 nan 0.000 0.538 69 K N -0.891 119.533 120.400 0.039 0.000 2.536 69 K HA 0.384 4.706 4.320 0.003 0.000 0.203 69 K C -0.159 176.477 176.600 0.061 0.000 1.063 69 K CA 0.012 56.327 56.287 0.046 0.000 1.063 69 K CB 0.625 33.155 32.500 0.051 0.000 0.843 69 K HN 0.138 nan 8.250 nan 0.000 0.521 70 T N 3.508 118.088 114.554 0.043 0.000 2.788 70 T HA 0.315 4.667 4.350 0.003 0.000 0.296 70 T C -2.726 171.964 174.700 -0.016 0.000 1.009 70 T CA -1.643 60.473 62.100 0.026 0.000 0.949 70 T CB 1.462 70.340 68.868 0.017 0.000 0.946 70 T HN -0.012 nan 8.240 nan 0.000 0.453 71 P HA 0.149 nan 4.420 nan 0.000 0.260 71 P C 1.096 178.361 177.300 -0.058 0.000 1.172 71 P CA 0.711 63.794 63.100 -0.028 0.000 0.760 71 P CB 0.143 31.831 31.700 -0.019 0.000 0.773 72 G N 2.418 111.187 108.800 -0.052 0.000 2.361 72 G HA2 -0.166 3.796 3.960 0.003 0.000 0.294 72 G HA3 -0.166 3.796 3.960 0.003 0.000 0.294 72 G C 0.507 175.344 174.900 -0.104 0.000 1.004 72 G CA 0.151 45.212 45.100 -0.065 0.000 0.870 72 G HN 0.849 nan 8.290 nan 0.000 0.510 73 A N -1.262 121.488 122.820 -0.116 0.000 2.304 73 A HA 0.860 5.182 4.320 0.003 0.000 0.271 73 A C 0.815 178.316 177.584 -0.139 0.000 1.091 73 A CA 0.206 52.140 52.037 -0.173 0.000 0.812 73 A CB 1.112 20.017 19.000 -0.158 0.000 1.056 73 A HN 1.712 nan 8.150 nan 0.000 0.489 74 V N -0.880 118.928 119.914 -0.176 0.000 3.234 74 V HA 0.718 4.840 4.120 0.003 0.000 0.317 74 V C -0.096 175.902 176.094 -0.160 0.000 1.147 74 V CA -0.873 61.338 62.300 -0.149 0.000 1.037 74 V CB 1.807 33.540 31.823 -0.151 0.000 1.148 74 V HN 0.820 nan 8.190 nan 0.000 0.455 75 N N -0.195 118.391 118.700 -0.189 0.000 2.752 75 N HA 0.492 5.234 4.740 0.003 0.000 0.260 75 N C 0.480 175.744 175.510 -0.409 0.000 1.562 75 N CA 0.226 53.154 53.050 -0.205 0.000 0.788 75 N CB 0.983 39.380 38.487 -0.150 0.000 1.192 75 N HN 0.963 nan 8.380 nan 0.000 0.503 76 A N 0.023 122.688 122.820 -0.258 0.000 2.019 76 A HA -0.082 4.240 4.320 0.003 0.000 0.219 76 A C 1.810 179.382 177.584 -0.021 0.000 1.164 76 A CA 1.129 53.058 52.037 -0.180 0.000 0.644 76 A CB -0.392 18.547 19.000 -0.101 0.000 0.805 76 A HN 0.632 nan 8.150 nan 0.000 0.449 77 c N -1.882 116.781 118.600 0.104 0.000 2.618 77 c HA 0.248 4.820 4.570 0.003 0.000 0.264 77 c C 0.627 174.800 174.090 0.138 0.000 1.334 77 c CA 0.014 56.439 56.329 0.159 0.000 1.731 77 c CB -1.941 40.680 42.510 0.185 0.000 1.852 77 c HN 0.792 nan 8.230 nan 0.000 0.566 78 H N -0.585 118.541 119.070 0.095 0.000 2.677 78 H HA -0.143 4.415 4.556 0.003 0.000 0.321 78 H C -0.477 174.877 175.328 0.043 0.000 1.171 78 H CA 0.466 56.547 56.048 0.055 0.000 1.139 78 H CB -1.537 28.251 29.762 0.044 0.000 1.515 78 H HN 0.470 nan 8.280 nan 0.000 0.423 79 L N -0.314 120.964 121.223 0.091 0.000 2.393 79 L HA 0.443 4.785 4.340 0.003 0.000 0.260 79 L C 0.299 177.178 176.870 0.015 0.000 1.002 79 L CA -0.944 53.931 54.840 0.058 0.000 0.818 79 L CB 2.173 44.266 42.059 0.056 0.000 1.369 79 L HN 0.228 nan 8.230 nan 0.000 0.412 80 S N -0.332 115.364 115.700 -0.006 0.000 2.580 80 S HA 0.081 4.553 4.470 0.003 0.000 0.274 80 S C 1.069 175.605 174.600 -0.107 0.000 1.329 80 S CA -0.648 57.523 58.200 -0.048 0.000 1.036 80 S CB 1.004 64.182 63.200 -0.036 0.000 0.919 80 S HN 0.718 nan 8.310 nan 0.000 0.515 81 c N 3.364 121.826 118.600 -0.230 0.000 2.419 81 c HA -0.011 4.561 4.570 0.003 0.000 0.283 81 c C 3.024 176.887 174.090 -0.379 0.000 1.373 81 c CA 0.956 56.994 56.329 -0.484 0.000 1.781 81 c CB -1.892 39.921 42.510 -1.161 0.000 1.886 81 c HN 1.000 nan 8.230 nan 0.000 0.520 82 S N 1.146 116.722 115.700 -0.207 0.000 2.400 82 S HA -0.149 4.323 4.470 0.003 0.000 0.232 82 S C 2.025 176.610 174.600 -0.026 0.000 1.025 82 S CA 1.507 59.661 58.200 -0.077 0.000 0.993 82 S CB -0.253 62.924 63.200 -0.038 0.000 0.808 82 S HN 0.648 nan 8.310 nan 0.000 0.478 83 A N 0.870 123.673 122.820 -0.028 0.000 2.070 83 A HA 0.122 4.444 4.320 0.003 0.000 0.220 83 A C 1.824 179.430 177.584 0.035 0.000 1.159 83 A CA 1.044 53.086 52.037 0.009 0.000 0.656 83 A CB -0.515 18.492 19.000 0.012 0.000 0.800 83 A HN 0.615 nan 8.150 nan 0.000 0.453 84 L N -0.962 120.284 121.223 0.038 0.000 2.629 84 L HA 0.225 4.567 4.340 0.003 0.000 0.230 84 L C 0.783 177.735 176.870 0.137 0.000 1.151 84 L CA 0.005 54.907 54.840 0.104 0.000 0.924 84 L CB -0.002 42.147 42.059 0.150 0.000 1.137 84 L HN 0.296 nan 8.230 nan 0.000 0.457 85 L N -0.698 120.589 121.223 0.107 0.000 3.014 85 L HA 0.246 4.588 4.340 0.003 0.000 0.263 85 L C 0.362 177.281 176.870 0.083 0.000 1.207 85 L CA -0.083 54.829 54.840 0.120 0.000 1.017 85 L CB 0.366 42.509 42.059 0.139 0.000 1.360 85 L HN 0.292 nan 8.230 nan 0.000 0.560 86 Q N -0.066 119.777 119.800 0.072 0.000 2.260 86 Q HA 0.072 4.413 4.340 0.003 0.000 0.238 86 Q C 0.131 176.173 176.000 0.069 0.000 0.948 86 Q CA -0.535 55.302 55.803 0.057 0.000 0.895 86 Q CB 1.556 30.323 28.738 0.048 0.000 1.218 86 Q HN -0.000 nan 8.270 nan 0.000 0.470 87 D N 0.371 120.798 120.400 0.045 0.000 2.178 87 D HA -0.119 4.523 4.640 0.003 0.000 0.202 87 D C 0.212 176.566 176.300 0.089 0.000 0.974 87 D CA 0.973 54.992 54.000 0.033 0.000 0.841 87 D CB 0.066 40.846 40.800 -0.034 0.000 0.953 87 D HN 0.378 nan 8.370 nan 0.000 0.478 88 N N 1.167 119.911 118.700 0.074 0.000 2.442 88 N HA 0.008 4.750 4.740 0.003 0.000 0.265 88 N C 0.819 176.391 175.510 0.103 0.000 1.138 88 N CA -0.079 53.026 53.050 0.092 0.000 0.956 88 N CB 0.818 39.334 38.487 0.048 0.000 1.067 88 N HN 0.128 nan 8.380 nan 0.000 0.474 89 I N 1.427 122.069 120.570 0.121 0.000 3.810 89 I HA 0.205 4.377 4.170 0.003 0.000 0.322 89 I C 1.535 177.662 176.117 0.016 0.000 1.288 89 I CA -0.364 60.971 61.300 0.058 0.000 1.143 89 I CB 0.027 38.015 38.000 -0.020 0.000 1.012 89 I HN 0.343 nan 8.210 nan 0.000 0.423 90 A N 2.033 124.860 122.820 0.012 0.000 1.892 90 A HA -0.225 4.097 4.320 0.003 0.000 0.218 90 A C 1.947 179.519 177.584 -0.021 0.000 1.188 90 A CA 2.316 54.343 52.037 -0.017 0.000 0.631 90 A CB -0.607 18.387 19.000 -0.009 0.000 0.822 90 A HN 0.499 nan 8.150 nan 0.000 0.447 91 D N -0.213 120.191 120.400 0.006 0.000 2.144 91 D HA -0.005 4.637 4.640 0.003 0.000 0.200 91 D C 2.222 178.535 176.300 0.022 0.000 0.978 91 D CA 1.392 55.399 54.000 0.013 0.000 0.833 91 D CB -0.406 40.411 40.800 0.027 0.000 0.961 91 D HN 0.438 nan 8.370 nan 0.000 0.470 92 A N 0.644 123.495 122.820 0.052 0.000 1.930 92 A HA -0.112 4.210 4.320 0.003 0.000 0.217 92 A C 2.519 180.138 177.584 0.057 0.000 1.175 92 A CA 0.966 53.072 52.037 0.114 0.000 0.627 92 A CB -0.640 18.466 19.000 0.176 0.000 0.815 92 A HN 0.134 nan 8.150 nan 0.000 0.443 93 V N -0.239 119.658 119.914 -0.029 0.000 2.358 93 V HA -0.211 3.911 4.120 0.003 0.000 0.246 93 V C 3.050 178.975 176.094 -0.283 0.000 1.047 93 V CA 1.800 63.968 62.300 -0.221 0.000 1.035 93 V CB -1.066 30.618 31.823 -0.232 0.000 0.658 93 V HN 0.611 nan 8.190 nan 0.000 0.452 94 A N -1.225 121.493 122.820 -0.169 0.000 1.908 94 A HA -0.301 4.021 4.320 0.003 0.000 0.218 94 A C 2.413 179.923 177.584 -0.122 0.000 1.181 94 A CA 2.204 54.153 52.037 -0.148 0.000 0.627 94 A CB -1.191 17.768 19.000 -0.068 0.000 0.818 94 A HN 0.600 nan 8.150 nan 0.000 0.445 95 c N -0.915 117.640 118.600 -0.074 0.000 2.446 95 c HA 0.170 4.742 4.570 0.003 0.000 0.277 95 c C 3.194 177.193 174.090 -0.152 0.000 1.275 95 c CA 1.023 57.321 56.329 -0.050 0.000 1.727 95 c CB -1.301 41.226 42.510 0.028 0.000 2.010 95 c HN 0.677 nan 8.230 nan 0.000 0.486 96 A N 0.260 122.962 122.820 -0.196 0.000 1.940 96 A HA -0.196 4.126 4.320 0.003 0.000 0.219 96 A C 2.187 179.672 177.584 -0.165 0.000 1.176 96 A CA 1.879 53.777 52.037 -0.231 0.000 0.631 96 A CB -0.551 17.989 19.000 -0.767 0.000 0.814 96 A HN 0.764 nan 8.150 nan 0.000 0.446 97 K N -0.961 119.257 120.400 -0.303 0.000 2.057 97 K HA -0.159 4.163 4.320 0.003 0.000 0.206 97 K C 2.321 178.923 176.600 0.003 0.000 1.050 97 K CA 1.456 57.580 56.287 -0.272 0.000 0.935 97 K CB -0.145 31.949 32.500 -0.677 0.000 0.715 97 K HN 0.337 nan 8.250 nan 0.000 0.439 98 R N 1.405 121.871 120.500 -0.058 0.000 2.091 98 R HA -0.109 4.233 4.340 0.003 0.000 0.238 98 R C 1.815 178.059 176.300 -0.093 0.000 1.136 98 R CA 1.437 57.541 56.100 0.007 0.000 0.959 98 R CB -0.802 29.529 30.300 0.051 0.000 0.856 98 R HN -0.014 nan 8.270 nan 0.000 0.437 99 V N 0.653 120.333 119.914 -0.390 0.000 2.295 99 V HA -0.220 3.902 4.120 0.003 0.000 0.246 99 V C 2.290 178.211 176.094 -0.288 0.000 1.049 99 V CA 1.806 63.647 62.300 -0.765 0.000 1.024 99 V CB -0.654 30.503 31.823 -1.110 0.000 0.648 99 V HN 0.446 nan 8.190 nan 0.000 0.447 100 V N -1.531 118.348 119.914 -0.058 0.000 3.141 100 V HA -0.044 4.077 4.120 0.003 0.000 0.265 100 V C 2.207 178.329 176.094 0.047 0.000 1.126 100 V CA 1.295 63.614 62.300 0.032 0.000 1.141 100 V CB -1.033 30.893 31.823 0.171 0.000 0.743 100 V HN 0.405 nan 8.190 nan 0.000 0.492 101 R N 0.353 120.902 120.500 0.083 0.000 2.235 101 R HA 0.042 4.384 4.340 0.003 0.000 0.213 101 R C 0.486 176.810 176.300 0.040 0.000 1.059 101 R CA 0.624 56.768 56.100 0.074 0.000 0.997 101 R CB -0.162 30.207 30.300 0.115 0.000 0.884 101 R HN 0.549 nan 8.270 nan 0.000 0.462 102 D N -0.267 120.157 120.400 0.041 0.000 2.371 102 D HA 0.044 4.686 4.640 0.003 0.000 0.242 102 D C -1.434 174.863 176.300 -0.006 0.000 1.218 102 D CA -1.790 52.233 54.000 0.039 0.000 0.945 102 D CB 0.441 41.292 40.800 0.086 0.000 1.137 102 D HN -0.219 nan 8.370 nan 0.000 0.464 103 P HA -0.191 nan 4.420 nan 0.000 0.218 103 P C 0.987 178.262 177.300 -0.042 0.000 1.154 103 P CA 1.635 64.719 63.100 -0.026 0.000 0.872 103 P CB 0.215 31.902 31.700 -0.021 0.000 0.790 104 Q N -1.320 118.449 119.800 -0.050 0.000 2.224 104 Q HA 0.059 4.401 4.340 0.003 0.000 0.203 104 Q C 1.391 177.328 176.000 -0.106 0.000 0.970 104 Q CA 0.767 56.531 55.803 -0.066 0.000 0.865 104 Q CB -0.471 28.226 28.738 -0.069 0.000 0.922 104 Q HN 0.259 nan 8.270 nan 0.000 0.445 105 G N 1.275 110.007 108.800 -0.114 0.000 2.552 105 G HA2 -0.358 3.604 3.960 0.003 0.000 0.265 105 G HA3 -0.358 3.604 3.960 0.003 0.000 0.265 105 G C 0.434 175.200 174.900 -0.223 0.000 1.234 105 G CA 0.011 45.014 45.100 -0.161 0.000 0.944 105 G HN 0.314 nan 8.290 nan 0.000 0.568 106 I N 1.483 121.807 120.570 -0.409 0.000 2.657 106 I HA -0.048 4.124 4.170 0.003 0.000 0.261 106 I C 2.564 178.437 176.117 -0.407 0.000 1.212 106 I CA 1.932 62.879 61.300 -0.589 0.000 1.453 106 I CB -0.273 36.954 38.000 -1.290 0.000 1.092 106 I HN 0.497 nan 8.210 nan 0.000 0.452 107 R N 0.075 120.395 120.500 -0.300 0.000 2.328 107 R HA 0.004 4.346 4.340 0.003 0.000 0.207 107 R C 2.212 178.541 176.300 0.048 0.000 1.056 107 R CA 0.720 56.825 56.100 0.008 0.000 1.016 107 R CB -0.372 29.951 30.300 0.038 0.000 0.872 107 R HN 0.464 nan 8.270 nan 0.000 0.471 108 A N 0.562 123.340 122.820 -0.071 0.000 2.024 108 A HA -0.131 4.191 4.320 0.003 0.000 0.220 108 A C 0.370 177.839 177.584 -0.191 0.000 1.164 108 A CA 0.638 52.545 52.037 -0.217 0.000 0.643 108 A CB -0.147 18.551 19.000 -0.503 0.000 0.806 108 A HN 0.289 nan 8.150 nan 0.000 0.451 109 W N 0.036 121.363 121.300 0.046 0.000 2.332 109 W HA 0.368 5.030 4.660 0.003 0.000 0.306 109 W C 0.701 177.315 176.519 0.158 0.000 1.149 109 W CA -0.779 56.636 57.345 0.116 0.000 1.271 109 W CB 1.174 30.726 29.460 0.153 0.000 1.243 109 W HN -0.022 nan 8.180 nan 0.000 0.459 110 V N 3.906 123.995 119.914 0.291 0.000 2.490 110 V HA -0.327 3.795 4.120 0.003 0.000 0.250 110 V C 2.293 178.508 176.094 0.202 0.000 1.061 110 V CA 2.503 64.924 62.300 0.202 0.000 1.064 110 V CB -0.975 30.926 31.823 0.129 0.000 0.670 110 V HN 0.731 nan 8.190 nan 0.000 0.461 111 A N -0.919 122.057 122.820 0.260 0.000 1.940 111 A HA -0.294 4.028 4.320 0.003 0.000 0.219 111 A C 1.943 179.608 177.584 0.135 0.000 1.176 111 A CA 1.989 54.131 52.037 0.174 0.000 0.631 111 A CB -0.872 18.265 19.000 0.228 0.000 0.814 111 A HN 0.754 nan 8.150 nan 0.000 0.446 112 W N 0.652 122.012 121.300 0.100 0.000 2.358 112 W HA -0.171 4.491 4.660 0.004 0.000 0.303 112 W C 2.272 178.787 176.519 -0.008 0.000 1.208 112 W CA 1.941 59.304 57.345 0.030 0.000 1.274 112 W CB -0.131 29.361 29.460 0.054 0.000 1.138 112 W HN 0.259 nan 8.180 nan 0.000 0.515 113 R N 0.130 120.691 120.500 0.102 0.000 2.081 113 R HA -0.168 4.174 4.340 0.003 0.000 0.235 113 R C 1.990 178.156 176.300 -0.223 0.000 1.131 113 R CA 1.897 57.942 56.100 -0.091 0.000 0.960 113 R CB -0.745 29.611 30.300 0.093 0.000 0.856 113 R HN 0.159 nan 8.270 nan 0.000 0.436 114 N N 0.383 118.988 118.700 -0.158 0.000 2.142 114 N HA -0.112 4.630 4.740 0.003 0.000 0.186 114 N C 1.118 176.429 175.510 -0.331 0.000 1.023 114 N CA 1.274 54.201 53.050 -0.205 0.000 0.852 114 N CB 0.036 38.428 38.487 -0.159 0.000 0.998 114 N HN 0.295 nan 8.380 nan 0.000 0.424 115 R N -1.201 119.048 120.500 -0.419 0.000 2.508 115 R HA 0.392 4.734 4.340 0.003 0.000 0.300 115 R C 0.497 176.531 176.300 -0.443 0.000 0.970 115 R CA 0.049 55.812 56.100 -0.561 0.000 1.102 115 R CB -0.201 29.430 30.300 -1.114 0.000 1.246 115 R HN 0.183 nan 8.270 nan 0.000 0.539 116 c N -0.069 118.192 118.600 -0.566 0.000 2.854 116 c HA 0.154 4.726 4.570 0.003 0.000 0.524 116 c C 1.067 174.669 174.090 -0.813 0.000 1.332 116 c CA -0.177 55.777 56.329 -0.626 0.000 2.553 116 c CB 0.215 42.274 42.510 -0.752 0.000 3.360 116 c HN 0.473 nan 8.230 nan 0.000 0.541 117 Q N 2.229 121.247 119.800 -1.304 0.000 2.263 117 Q HA 0.006 4.348 4.340 0.003 0.000 0.289 117 Q C -0.098 175.636 176.000 -0.443 0.000 1.061 117 Q CA 0.966 56.125 55.803 -1.073 0.000 0.927 117 Q CB -0.132 28.025 28.738 -0.968 0.000 1.154 117 Q HN 0.671 nan 8.270 nan 0.000 0.378 118 N N 1.847 120.401 118.700 -0.242 0.000 2.721 118 N HA -0.227 4.515 4.740 0.003 0.000 0.249 118 N C -1.114 174.328 175.510 -0.113 0.000 1.072 118 N CA 0.547 53.523 53.050 -0.123 0.000 0.710 118 N CB -0.325 38.101 38.487 -0.101 0.000 0.993 118 N HN 0.525 nan 8.380 nan 0.000 0.547 119 R N 0.287 120.716 120.500 -0.118 0.000 2.892 119 R HA 0.297 4.639 4.340 0.003 0.000 0.265 119 R C -0.611 175.689 176.300 -0.000 0.000 1.025 119 R CA -0.760 55.301 56.100 -0.066 0.000 0.982 119 R CB 0.760 31.010 30.300 -0.083 0.000 1.185 119 R HN 0.015 nan 8.270 nan 0.000 0.484 120 D N 2.108 122.525 120.400 0.028 0.000 2.422 120 D HA 0.074 4.715 4.640 0.003 0.000 0.227 120 D C 0.814 177.181 176.300 0.112 0.000 1.190 120 D CA -0.139 53.892 54.000 0.052 0.000 0.905 120 D CB 0.817 41.636 40.800 0.030 0.000 1.034 120 D HN 0.345 nan 8.370 nan 0.000 0.507 121 V N 1.939 121.951 119.914 0.164 0.000 3.542 121 V HA 0.207 4.329 4.120 0.003 0.000 0.296 121 V C 1.943 178.206 176.094 0.283 0.000 1.364 121 V CA -0.114 62.387 62.300 0.334 0.000 1.118 121 V CB -0.406 31.617 31.823 0.334 0.000 0.972 121 V HN 0.273 nan 8.190 nan 0.000 0.430 122 R N 1.967 122.551 120.500 0.139 0.000 2.103 122 R HA -0.246 4.095 4.340 0.003 0.000 0.242 122 R C 2.441 178.781 176.300 0.066 0.000 1.142 122 R CA 2.414 58.572 56.100 0.096 0.000 0.960 122 R CB -0.494 29.838 30.300 0.054 0.000 0.858 122 R HN 0.877 nan 8.270 nan 0.000 0.439 123 Q N -0.426 119.364 119.800 -0.018 0.000 2.248 123 Q HA -0.233 4.109 4.340 0.003 0.000 0.208 123 Q C 1.195 177.099 176.000 -0.159 0.000 0.984 123 Q CA 1.755 57.476 55.803 -0.137 0.000 0.875 123 Q CB -0.484 28.090 28.738 -0.273 0.000 0.910 123 Q HN 0.458 nan 8.270 nan 0.000 0.433 124 Y N 1.048 121.396 120.300 0.080 0.000 2.373 124 Y HA -0.053 4.498 4.550 0.002 0.000 0.293 124 Y C 2.218 178.156 175.900 0.065 0.000 1.129 124 Y CA 1.126 59.282 58.100 0.092 0.000 1.226 124 Y CB 0.371 38.908 38.460 0.129 0.000 1.000 124 Y HN 0.222 nan 8.280 nan 0.000 0.549 125 V N -3.678 116.345 119.914 0.181 0.000 3.528 125 V HA 0.227 4.349 4.120 0.003 0.000 0.294 125 V C 0.192 176.326 176.094 0.067 0.000 1.404 125 V CA -0.353 62.016 62.300 0.114 0.000 1.065 125 V CB -0.139 31.753 31.823 0.116 0.000 0.904 125 V HN -0.089 nan 8.190 nan 0.000 0.435 126 Q N 2.128 121.959 119.800 0.051 0.000 2.271 126 Q HA 0.456 4.798 4.340 0.003 0.000 0.273 126 Q C 1.390 177.402 176.000 0.020 0.000 1.051 126 Q CA 1.228 57.048 55.803 0.028 0.000 0.901 126 Q CB 0.376 29.121 28.738 0.012 0.000 1.174 126 Q HN 0.976 nan 8.270 nan 0.000 0.385 127 G N 1.809 110.620 108.800 0.019 0.000 2.179 127 G HA2 -0.313 3.649 3.960 0.003 0.000 0.260 127 G HA3 -0.313 3.649 3.960 0.003 0.000 0.260 127 G C 0.740 175.649 174.900 0.015 0.000 0.977 127 G CA 0.169 45.277 45.100 0.014 0.000 0.641 127 G HN 0.660 nan 8.290 nan 0.000 0.533 128 c N 0.742 119.354 118.600 0.020 0.000 2.618 128 c HA 0.539 5.111 4.570 0.003 0.000 0.264 128 c C 2.309 176.408 174.090 0.015 0.000 1.334 128 c CA 0.523 56.861 56.329 0.016 0.000 1.731 128 c CB -0.954 41.567 42.510 0.018 0.000 1.852 128 c HN 2.088 nan 8.230 nan 0.000 0.566 129 G N 1.326 110.137 108.800 0.018 0.000 2.198 129 G HA2 -0.154 3.808 3.960 0.003 0.000 0.257 129 G HA3 -0.154 3.808 3.960 0.003 0.000 0.257 129 G C 0.019 174.930 174.900 0.019 0.000 1.042 129 G CA 0.612 45.722 45.100 0.016 0.000 0.791 129 G HN 0.935 nan 8.290 nan 0.000 0.502 130 V N 0.000 119.929 119.914 0.025 0.000 2.409 130 V HA 0.000 4.122 4.120 0.003 0.000 0.244 130 V CA 0.000 62.318 62.300 0.029 0.000 1.235 130 V CB 0.000 31.843 31.823 0.034 0.000 1.184 130 V HN 0.000 nan 8.190 nan 0.000 0.556