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 2wsh_1_B DATA FIRST_RESID -2 DATA SEQUENCE HHXXKEIATE YSFIKYTELE LDDNGSIKQL SIPNKYNVIY AIAINDELVY DATA SEQUENCE IGKTKNLRKR INYYRTAINR KDKXXDSTKS ALIHSALKEG SKVEFYARQC DATA SEQUENCE FNLSXTNELG TXTIATIDLE APLFIKLFNP PWNI 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 -2 H HA 0.000 nan 4.556 nan 0.000 0.296 -2 H C 0.000 175.218 175.328 -0.183 0.000 0.993 -2 H CA 0.000 55.954 56.048 -0.157 0.000 1.023 -2 H CB 0.000 29.600 29.762 -0.270 0.000 1.292 3 E N 0.958 121.102 120.200 -0.093 0.000 2.170 3 E HA 0.006 4.353 4.350 -0.004 0.000 0.191 3 E C 1.419 178.011 176.600 -0.013 0.000 0.981 3 E CA 0.810 57.169 56.400 -0.068 0.000 0.830 3 E CB 0.154 29.810 29.700 -0.074 0.000 0.775 3 E HN 0.063 nan 8.360 nan 0.000 0.470 4 I N 1.510 122.031 120.570 -0.082 0.000 2.315 4 I HA -0.191 3.977 4.170 -0.004 0.000 0.248 4 I C 2.312 178.484 176.117 0.092 0.000 1.117 4 I CA 1.004 62.270 61.300 -0.057 0.000 1.404 4 I CB -0.696 36.995 38.000 -0.515 0.000 1.071 4 I HN 0.022 nan 8.210 nan 0.000 0.419 5 A N 0.180 122.979 122.820 -0.034 0.000 1.883 5 A HA -0.269 4.049 4.320 -0.004 0.000 0.217 5 A C 2.500 180.219 177.584 0.225 0.000 1.186 5 A CA 2.812 54.946 52.037 0.161 0.000 0.624 5 A CB -1.460 17.610 19.000 0.116 0.000 0.822 5 A HN 0.517 nan 8.150 nan 0.000 0.444 6 T N -2.171 112.458 114.554 0.124 0.000 2.708 6 T HA -0.171 4.177 4.350 -0.004 0.000 0.266 6 T C 1.741 176.481 174.700 0.068 0.000 1.037 6 T CA 1.762 63.916 62.100 0.089 0.000 1.146 6 T CB -0.333 68.559 68.868 0.039 0.000 0.865 6 T HN 0.443 nan 8.240 nan 0.000 0.435 7 E N 0.619 120.847 120.200 0.046 0.000 2.107 7 E HA -0.017 4.331 4.350 -0.004 0.000 0.191 7 E C 0.841 177.295 176.600 -0.242 0.000 0.982 7 E CA 0.960 57.284 56.400 -0.126 0.000 0.809 7 E CB -0.257 29.329 29.700 -0.189 0.000 0.756 7 E HN 0.791 nan 8.360 nan 0.000 0.459 8 Y N -0.382 120.086 120.300 0.279 0.000 2.636 8 Y HA 0.364 4.912 4.550 -0.003 0.000 0.260 8 Y C 0.114 176.154 175.900 0.235 0.000 1.177 8 Y CA 0.034 58.352 58.100 0.363 0.000 1.209 8 Y CB 0.487 39.350 38.460 0.672 0.000 1.166 8 Y HN -0.185 nan 8.280 nan 0.000 0.531 9 S N 0.505 116.368 115.700 0.270 0.000 3.711 9 S HA -0.227 4.241 4.470 -0.004 0.000 0.374 9 S C -0.443 174.199 174.600 0.070 0.000 0.969 9 S CA 0.193 58.483 58.200 0.150 0.000 1.198 9 S CB -2.015 61.236 63.200 0.085 0.000 0.903 9 S HN 0.377 nan 8.310 nan 0.000 0.493 10 F N 0.935 120.979 119.950 0.156 0.000 2.394 10 F HA 0.601 5.126 4.527 -0.003 0.000 0.340 10 F C 0.696 176.645 175.800 0.249 0.000 1.105 10 F CA -1.100 57.008 58.000 0.180 0.000 1.124 10 F CB 0.807 39.901 39.000 0.156 0.000 1.145 10 F HN 0.248 nan 8.300 nan 0.000 0.505 11 I N 0.277 121.055 120.570 0.347 0.000 2.498 11 I HA 0.412 4.580 4.170 -0.004 0.000 0.301 11 I C -0.345 175.832 176.117 0.100 0.000 0.984 11 I CA -1.091 60.344 61.300 0.226 0.000 1.204 11 I CB 1.189 39.265 38.000 0.126 0.000 1.362 11 I HN 0.471 nan 8.210 nan 0.000 0.471 12 K N 3.583 123.858 120.400 -0.209 0.000 2.412 12 K HA 0.017 4.335 4.320 -0.004 0.000 0.284 12 K C -0.310 176.172 176.600 -0.198 0.000 1.046 12 K CA 0.101 55.984 56.287 -0.674 0.000 0.999 12 K CB 0.331 32.450 32.500 -0.636 0.000 0.941 12 K HN 0.788 nan 8.250 nan 0.000 0.474 13 Y N 3.163 123.331 120.300 -0.220 0.000 2.301 13 Y HA 0.120 4.668 4.550 -0.004 0.000 0.295 13 Y C 0.527 176.380 175.900 -0.080 0.000 1.126 13 Y CA 0.800 58.849 58.100 -0.086 0.000 1.154 13 Y CB 0.740 39.197 38.460 -0.006 0.000 1.075 13 Y HN 0.619 nan 8.280 nan 0.000 0.534 14 T N -0.148 114.375 114.554 -0.052 0.000 2.830 14 T HA 0.219 4.566 4.350 -0.004 0.000 0.322 14 T C -2.086 172.626 174.700 0.020 0.000 1.501 14 T CA -0.839 61.194 62.100 -0.112 0.000 1.036 14 T CB 1.477 70.245 68.868 -0.167 0.000 1.379 14 T HN 0.226 nan 8.240 nan 0.000 0.493 15 E N 3.482 123.676 120.200 -0.010 0.000 2.145 15 E HA 0.505 4.853 4.350 -0.004 0.000 0.270 15 E C -0.572 176.048 176.600 0.034 0.000 0.906 15 E CA -0.659 55.760 56.400 0.032 0.000 0.761 15 E CB 0.836 30.537 29.700 0.001 0.000 1.116 15 E HN 0.567 nan 8.360 nan 0.000 0.408 16 L N 4.392 125.661 121.223 0.077 0.000 2.426 16 L HA 0.197 4.534 4.340 -0.004 0.000 0.271 16 L C 0.319 177.197 176.870 0.014 0.000 1.169 16 L CA 0.317 55.186 54.840 0.049 0.000 0.836 16 L CB 0.360 42.468 42.059 0.082 0.000 1.112 16 L HN 0.635 nan 8.230 nan 0.000 0.465 17 E N 3.362 123.560 120.200 -0.003 0.000 2.314 17 E HA 0.577 4.924 4.350 -0.004 0.000 0.272 17 E C -1.357 175.237 176.600 -0.009 0.000 0.884 17 E CA -0.964 55.432 56.400 -0.007 0.000 0.753 17 E CB 1.998 31.692 29.700 -0.009 0.000 1.213 17 E HN 0.370 nan 8.360 nan 0.000 0.432 18 L N 2.284 123.504 121.223 -0.005 0.000 2.395 18 L HA 0.286 4.624 4.340 -0.004 0.000 0.269 18 L C 0.266 177.138 176.870 0.003 0.000 1.133 18 L CA -0.637 54.204 54.840 0.001 0.000 0.812 18 L CB 0.360 42.424 42.059 0.009 0.000 1.125 18 L HN 0.714 nan 8.230 nan 0.000 0.452 19 D N -0.487 119.917 120.400 0.007 0.000 2.506 19 D HA 0.005 4.642 4.640 -0.004 0.000 0.272 19 D C 0.598 176.902 176.300 0.007 0.000 1.214 19 D CA -0.561 53.441 54.000 0.005 0.000 1.067 19 D CB 0.374 41.176 40.800 0.005 0.000 1.117 19 D HN 0.427 nan 8.370 nan 0.000 0.578 20 D N -1.429 118.974 120.400 0.005 0.000 2.239 20 D HA -0.211 4.427 4.640 -0.004 0.000 0.202 20 D C 0.504 176.809 176.300 0.008 0.000 0.993 20 D CA 1.037 55.040 54.000 0.005 0.000 0.874 20 D CB -0.047 40.755 40.800 0.003 0.000 0.922 20 D HN 0.348 nan 8.370 nan 0.000 0.464 21 N N -1.245 117.461 118.700 0.010 0.000 2.282 21 N HA 0.171 4.909 4.740 -0.004 0.000 0.240 21 N C 0.555 176.077 175.510 0.020 0.000 1.182 21 N CA 0.699 53.756 53.050 0.012 0.000 0.874 21 N CB 0.507 39.000 38.487 0.010 0.000 1.126 21 N HN 0.138 nan 8.380 nan 0.000 0.516 22 G N 0.077 108.891 108.800 0.023 0.000 2.148 22 G HA2 -0.277 3.681 3.960 -0.004 0.000 0.254 22 G HA3 -0.277 3.681 3.960 -0.004 0.000 0.254 22 G C 0.006 174.939 174.900 0.055 0.000 0.981 22 G CA 0.670 45.791 45.100 0.034 0.000 0.670 22 G HN 0.604 nan 8.290 nan 0.000 0.528 23 S N -0.523 115.206 115.700 0.049 0.000 2.608 23 S HA 0.773 5.241 4.470 -0.004 0.000 0.291 23 S C 0.353 174.978 174.600 0.043 0.000 1.146 23 S CA -1.069 57.173 58.200 0.071 0.000 1.043 23 S CB 2.033 65.269 63.200 0.059 0.000 1.037 23 S HN 0.544 nan 8.310 nan 0.000 0.520 24 I N 2.132 122.726 120.570 0.040 0.000 2.598 24 I HA 0.065 4.233 4.170 -0.004 0.000 0.284 24 I C 0.825 176.942 176.117 0.001 0.000 1.140 24 I CA -0.114 61.181 61.300 -0.010 0.000 1.420 24 I CB 0.276 38.239 38.000 -0.062 0.000 1.387 24 I HN 0.570 nan 8.210 nan 0.000 0.553 25 K N 6.371 126.767 120.400 -0.007 0.000 2.448 25 K HA 0.058 4.376 4.320 -0.004 0.000 0.278 25 K C 0.017 176.609 176.600 -0.014 0.000 1.009 25 K CA -0.099 56.182 56.287 -0.009 0.000 0.995 25 K CB 0.459 32.950 32.500 -0.014 0.000 0.917 25 K HN 0.546 nan 8.250 nan 0.000 0.481 26 Q N 1.686 121.479 119.800 -0.012 0.000 2.492 26 Q HA 0.172 4.510 4.340 -0.004 0.000 0.238 26 Q C -0.127 175.855 176.000 -0.029 0.000 1.045 26 Q CA -0.176 55.617 55.803 -0.016 0.000 0.934 26 Q CB 0.646 29.378 28.738 -0.010 0.000 1.276 26 Q HN 0.383 nan 8.270 nan 0.000 0.521 27 L N 1.007 122.209 121.223 -0.034 0.000 2.375 27 L HA 0.255 4.593 4.340 -0.004 0.000 0.271 27 L C 0.287 177.130 176.870 -0.044 0.000 1.107 27 L CA -0.193 54.616 54.840 -0.052 0.000 0.806 27 L CB 1.236 43.264 42.059 -0.052 0.000 1.146 27 L HN 0.705 nan 8.230 nan 0.000 0.447 28 S N 2.520 118.184 115.700 -0.059 0.000 2.665 28 S HA 0.436 4.904 4.470 -0.004 0.000 0.235 28 S C -0.482 174.079 174.600 -0.064 0.000 1.084 28 S CA -0.725 57.447 58.200 -0.047 0.000 1.151 28 S CB -0.369 62.809 63.200 -0.036 0.000 1.151 28 S HN 0.513 nan 8.310 nan 0.000 0.461 29 I N -2.528 117.989 120.570 -0.088 0.000 2.957 29 I HA 0.764 4.932 4.170 -0.004 0.000 0.310 29 I C -2.925 173.161 176.117 -0.052 0.000 1.063 29 I CA -3.091 58.142 61.300 -0.112 0.000 1.033 29 I CB 0.614 38.466 38.000 -0.247 0.000 1.230 29 I HN -0.142 nan 8.210 nan 0.000 0.447 30 P HA 0.109 nan 4.420 nan 0.000 0.267 30 P C -0.840 176.501 177.300 0.068 0.000 1.200 30 P CA -0.025 63.086 63.100 0.020 0.000 0.772 30 P CB 0.316 32.030 31.700 0.024 0.000 0.855 31 N N 2.100 120.795 118.700 -0.010 0.000 2.424 31 N HA 0.197 4.934 4.740 -0.004 0.000 0.257 31 N C -0.433 174.844 175.510 -0.388 0.000 1.250 31 N CA 0.083 53.029 53.050 -0.174 0.000 0.946 31 N CB 0.421 38.724 38.487 -0.305 0.000 1.175 31 N HN 0.226 nan 8.380 nan 0.000 0.477 32 K N 1.216 121.249 120.400 -0.611 0.000 2.375 32 K HA 0.372 4.690 4.320 -0.004 0.000 0.249 32 K C -1.314 174.828 176.600 -0.763 0.000 0.942 32 K CA -0.584 55.337 56.287 -0.610 0.000 0.806 32 K CB 1.561 33.827 32.500 -0.390 0.000 1.227 32 K HN 0.456 nan 8.250 nan 0.000 0.430 33 Y N 0.315 120.564 120.300 -0.084 0.000 2.485 33 Y HA 0.268 4.816 4.550 -0.004 0.000 0.345 33 Y C 0.051 175.901 175.900 -0.083 0.000 0.998 33 Y CA -1.250 56.808 58.100 -0.070 0.000 1.059 33 Y CB 1.368 39.802 38.460 -0.043 0.000 1.234 33 Y HN 0.623 nan 8.280 nan 0.000 0.461 34 N N 0.084 118.838 118.700 0.090 0.000 2.681 34 N HA -0.127 4.611 4.740 -0.004 0.000 0.259 34 N C -1.171 174.310 175.510 -0.048 0.000 1.066 34 N CA 0.847 53.909 53.050 0.020 0.000 0.717 34 N CB -1.324 37.164 38.487 0.001 0.000 0.885 34 N HN 0.525 nan 8.380 nan 0.000 0.547 35 V N -2.661 117.247 119.914 -0.011 0.000 2.960 35 V HA 0.700 4.817 4.120 -0.004 0.000 0.315 35 V C 0.503 176.636 176.094 0.065 0.000 1.087 35 V CA -1.195 61.092 62.300 -0.022 0.000 0.982 35 V CB 2.752 34.553 31.823 -0.036 0.000 1.039 35 V HN 0.072 nan 8.190 nan 0.000 0.437 36 I N 3.866 124.449 120.570 0.022 0.000 2.395 36 I HA 0.415 4.582 4.170 -0.004 0.000 0.289 36 I C -0.250 175.980 176.117 0.188 0.000 1.023 36 I CA -0.063 61.267 61.300 0.049 0.000 1.350 36 I CB 0.784 38.780 38.000 -0.006 0.000 1.409 36 I HN 0.968 nan 8.210 nan 0.000 0.507 37 Y N 3.940 124.340 120.300 0.165 0.000 2.468 37 Y HA 0.867 5.415 4.550 -0.004 0.000 0.342 37 Y C -0.470 175.519 175.900 0.148 0.000 1.021 37 Y CA -1.393 56.855 58.100 0.247 0.000 1.079 37 Y CB 1.316 39.956 38.460 0.300 0.000 1.226 37 Y HN 0.562 nan 8.280 nan 0.000 0.460 38 A N 4.324 127.265 122.820 0.201 0.000 2.331 38 A HA 0.723 5.041 4.320 -0.004 0.000 0.320 38 A C -1.059 176.460 177.584 -0.107 0.000 1.138 38 A CA -0.902 51.033 52.037 -0.170 0.000 0.790 38 A CB 0.471 19.113 19.000 -0.596 0.000 1.206 38 A HN 0.807 nan 8.150 nan 0.000 0.470 39 I N 2.081 122.502 120.570 -0.249 0.000 2.331 39 I HA 0.519 4.686 4.170 -0.004 0.000 0.292 39 I C 0.537 176.370 176.117 -0.474 0.000 0.998 39 I CA -0.155 60.849 61.300 -0.494 0.000 1.267 39 I CB 1.715 39.369 38.000 -0.577 0.000 1.386 39 I HN 0.696 nan 8.210 nan 0.000 0.476 40 A N 7.989 130.580 122.820 -0.382 0.000 2.343 40 A HA 0.772 5.090 4.320 -0.004 0.000 0.316 40 A C -0.722 176.692 177.584 -0.283 0.000 1.104 40 A CA -0.519 51.316 52.037 -0.336 0.000 0.768 40 A CB 1.008 19.860 19.000 -0.247 0.000 1.213 40 A HN 0.531 nan 8.150 nan 0.000 0.456 41 I N 2.747 123.136 120.570 -0.301 0.000 2.355 41 I HA 0.272 4.440 4.170 -0.004 0.000 0.288 41 I C -0.139 175.876 176.117 -0.170 0.000 0.999 41 I CA -0.401 60.777 61.300 -0.202 0.000 1.163 41 I CB 0.765 38.656 38.000 -0.183 0.000 1.316 41 I HN 0.770 nan 8.210 nan 0.000 0.454 42 N N 5.281 123.908 118.700 -0.122 0.000 2.727 42 N HA -0.218 4.520 4.740 -0.004 0.000 0.249 42 N C 0.050 175.445 175.510 -0.192 0.000 1.048 42 N CA 1.153 54.132 53.050 -0.118 0.000 0.714 42 N CB -0.776 37.654 38.487 -0.095 0.000 0.959 42 N HN 0.742 nan 8.380 nan 0.000 0.544 43 D N -1.980 118.288 120.400 -0.219 0.000 3.077 43 D HA -0.167 4.471 4.640 -0.004 0.000 0.212 43 D C -0.458 175.538 176.300 -0.507 0.000 1.125 43 D CA 1.165 54.945 54.000 -0.367 0.000 0.970 43 D CB -0.827 39.687 40.800 -0.476 0.000 1.110 43 D HN 0.653 nan 8.370 nan 0.000 0.419 44 E N 0.364 120.347 120.200 -0.363 0.000 2.166 44 E HA 0.400 4.748 4.350 -0.004 0.000 0.275 44 E C 0.083 176.471 176.600 -0.353 0.000 0.941 44 E CA -0.993 55.207 56.400 -0.333 0.000 0.784 44 E CB 2.182 31.729 29.700 -0.256 0.000 1.115 44 E HN 0.037 nan 8.360 nan 0.000 0.399 45 L N 4.377 125.387 121.223 -0.356 0.000 2.418 45 L HA -0.009 4.328 4.340 -0.004 0.000 0.274 45 L C 0.479 177.115 176.870 -0.390 0.000 1.135 45 L CA 0.402 54.993 54.840 -0.414 0.000 0.870 45 L CB 0.848 42.626 42.059 -0.469 0.000 1.154 45 L HN 0.542 nan 8.230 nan 0.000 0.462 46 V N 3.073 122.672 119.914 -0.525 0.000 3.570 46 V HA 0.377 4.495 4.120 -0.004 0.000 0.257 46 V C -0.140 175.655 176.094 -0.498 0.000 1.272 46 V CA -0.111 61.759 62.300 -0.717 0.000 1.079 46 V CB -0.528 30.437 31.823 -1.430 0.000 0.829 46 V HN 0.767 nan 8.190 nan 0.000 0.454 47 Y N -0.149 119.852 120.300 -0.498 0.000 2.521 47 Y HA 0.719 5.267 4.550 -0.003 0.000 0.332 47 Y C -1.500 174.263 175.900 -0.227 0.000 1.121 47 Y CA -1.548 56.416 58.100 -0.226 0.000 1.037 47 Y CB 1.909 40.327 38.460 -0.070 0.000 1.330 47 Y HN -0.020 nan 8.280 nan 0.000 0.452 48 I N 5.078 125.123 120.570 -0.875 0.000 2.389 48 I HA 0.628 4.796 4.170 -0.004 0.000 0.288 48 I C 0.284 175.681 176.117 -1.199 0.000 0.999 48 I CA -0.216 60.611 61.300 -0.788 0.000 1.129 48 I CB 1.051 38.824 38.000 -0.378 0.000 1.288 48 I HN 0.822 nan 8.210 nan 0.000 0.444 49 G N 6.188 114.305 108.800 -1.138 0.000 2.714 49 G HA2 0.762 4.720 3.960 -0.004 0.000 0.292 49 G HA3 0.762 4.720 3.960 -0.004 0.000 0.292 49 G C -1.209 173.295 174.900 -0.661 0.000 1.308 49 G CA -0.621 43.863 45.100 -1.026 0.000 0.964 49 G HN 0.578 nan 8.290 nan 0.000 0.484 50 K N -1.301 119.014 120.400 -0.140 0.000 2.426 50 K HA 0.810 5.128 4.320 -0.004 0.000 0.251 50 K C -1.479 175.304 176.600 0.305 0.000 0.941 50 K CA -0.786 55.563 56.287 0.102 0.000 0.808 50 K CB 2.505 35.039 32.500 0.057 0.000 1.265 50 K HN 0.599 nan 8.250 nan 0.000 0.432 51 T N 0.323 115.037 114.554 0.267 0.000 2.886 51 T HA 0.270 4.618 4.350 -0.004 0.000 0.330 51 T C -0.516 174.245 174.700 0.101 0.000 1.488 51 T CA -0.739 61.470 62.100 0.181 0.000 1.054 51 T CB 1.619 70.587 68.868 0.167 0.000 1.348 51 T HN 0.744 nan 8.240 nan 0.000 0.489 52 K N 1.537 121.981 120.400 0.075 0.000 2.361 52 K HA 0.183 4.501 4.320 -0.004 0.000 0.196 52 K C 0.409 177.088 176.600 0.131 0.000 1.039 52 K CA 0.070 56.409 56.287 0.087 0.000 1.001 52 K CB 0.219 32.760 32.500 0.068 0.000 0.795 52 K HN 0.343 nan 8.250 nan 0.000 0.495 53 N N 1.039 119.778 118.700 0.065 0.000 2.594 53 N HA 0.030 4.768 4.740 -0.004 0.000 0.280 53 N C 0.004 175.448 175.510 -0.111 0.000 1.156 53 N CA -0.120 52.952 53.050 0.037 0.000 0.831 53 N CB 1.374 39.917 38.487 0.094 0.000 1.379 53 N HN -0.091 nan 8.380 nan 0.000 0.536 54 L N 4.413 125.488 121.223 -0.247 0.000 2.056 54 L HA 0.131 4.469 4.340 -0.004 0.000 0.207 54 L C 2.132 178.819 176.870 -0.305 0.000 1.078 54 L CA 1.794 56.423 54.840 -0.352 0.000 0.749 54 L CB -0.233 41.472 42.059 -0.591 0.000 0.901 54 L HN 0.512 nan 8.230 nan 0.000 0.433 55 R N -0.604 119.765 120.500 -0.219 0.000 2.081 55 R HA -0.190 4.148 4.340 -0.004 0.000 0.235 55 R C 2.348 178.594 176.300 -0.091 0.000 1.131 55 R CA 1.644 57.681 56.100 -0.106 0.000 0.960 55 R CB -0.284 29.990 30.300 -0.043 0.000 0.856 55 R HN 0.340 nan 8.270 nan 0.000 0.436 56 K N 0.442 120.797 120.400 -0.075 0.000 2.057 56 K HA -0.214 4.104 4.320 -0.004 0.000 0.207 56 K C 2.171 178.729 176.600 -0.070 0.000 1.049 56 K CA 1.467 57.727 56.287 -0.046 0.000 0.931 56 K CB 0.011 32.498 32.500 -0.020 0.000 0.714 56 K HN -0.127 nan 8.250 nan 0.000 0.440 57 R N 1.145 121.564 120.500 -0.135 0.000 2.092 57 R HA 0.018 4.355 4.340 -0.004 0.000 0.231 57 R C 1.939 178.137 176.300 -0.170 0.000 1.119 57 R CA 1.362 57.343 56.100 -0.199 0.000 0.970 57 R CB -0.385 29.763 30.300 -0.254 0.000 0.864 57 R HN 0.331 nan 8.270 nan 0.000 0.440 58 I N 0.047 120.498 120.570 -0.198 0.000 2.439 58 I HA -0.197 3.970 4.170 -0.004 0.000 0.251 58 I C 1.642 177.737 176.117 -0.037 0.000 1.139 58 I CA 1.283 62.468 61.300 -0.192 0.000 1.438 58 I CB -0.366 37.374 38.000 -0.434 0.000 1.085 58 I HN 0.316 nan 8.210 nan 0.000 0.427 59 N N 0.212 118.891 118.700 -0.035 0.000 2.149 59 N HA -0.269 4.469 4.740 -0.004 0.000 0.188 59 N C 1.968 177.497 175.510 0.032 0.000 1.019 59 N CA 1.256 54.308 53.050 0.004 0.000 0.857 59 N CB -0.184 38.304 38.487 0.002 0.000 0.997 59 N HN 0.364 nan 8.380 nan 0.000 0.426 60 Y N 0.520 120.753 120.300 -0.112 0.000 2.145 60 Y HA -0.262 4.286 4.550 -0.003 0.000 0.286 60 Y C 1.663 177.512 175.900 -0.085 0.000 1.145 60 Y CA 1.453 59.467 58.100 -0.144 0.000 1.148 60 Y CB -0.341 37.959 38.460 -0.266 0.000 0.981 60 Y HN 0.060 nan 8.280 nan 0.000 0.507 61 Y N 0.586 120.980 120.300 0.157 0.000 2.293 61 Y HA -0.132 4.416 4.550 -0.004 0.000 0.291 61 Y C 2.610 178.540 175.900 0.050 0.000 1.137 61 Y CA 1.410 59.573 58.100 0.106 0.000 1.202 61 Y CB -0.598 38.028 38.460 0.277 0.000 0.990 61 Y HN 0.080 nan 8.280 nan 0.000 0.537 62 R N -0.705 119.898 120.500 0.173 0.000 2.120 62 R HA -0.127 4.211 4.340 -0.004 0.000 0.234 62 R C 1.783 178.204 176.300 0.202 0.000 1.123 62 R CA 1.956 58.143 56.100 0.144 0.000 0.975 62 R CB -0.391 29.947 30.300 0.064 0.000 0.866 62 R HN 0.478 nan 8.270 nan 0.000 0.446 63 T N -4.653 109.922 114.554 0.035 0.000 2.975 63 T HA 0.316 4.663 4.350 -0.004 0.000 0.261 63 T C 1.751 176.362 174.700 -0.147 0.000 0.984 63 T CA 0.278 62.358 62.100 -0.034 0.000 0.911 63 T CB 0.592 69.433 68.868 -0.045 0.000 1.127 63 T HN 0.108 nan 8.240 nan 0.000 0.514 64 A N 3.130 125.774 122.820 -0.295 0.000 1.873 64 A HA -0.014 4.304 4.320 -0.004 0.000 0.218 64 A C 2.207 179.658 177.584 -0.221 0.000 1.193 64 A CA 2.007 53.791 52.037 -0.421 0.000 0.629 64 A CB -1.066 17.468 19.000 -0.777 0.000 0.826 64 A HN 0.843 nan 8.150 nan 0.000 0.447 65 I N -2.954 117.507 120.570 -0.183 0.000 2.916 65 I HA -0.096 4.072 4.170 -0.004 0.000 0.267 65 I C 0.997 177.015 176.117 -0.165 0.000 1.263 65 I CA 1.497 62.695 61.300 -0.170 0.000 1.471 65 I CB -0.387 37.485 38.000 -0.214 0.000 1.089 65 I HN 0.086 nan 8.210 nan 0.000 0.468 66 N N 1.098 119.702 118.700 -0.160 0.000 2.236 66 N HA 0.109 4.847 4.740 -0.004 0.000 0.196 66 N C 0.089 175.549 175.510 -0.083 0.000 1.114 66 N CA 0.202 53.180 53.050 -0.120 0.000 0.859 66 N CB 0.150 38.571 38.487 -0.111 0.000 0.982 66 N HN 0.313 nan 8.380 nan 0.000 0.493 67 R N 1.668 122.117 120.500 -0.086 0.000 2.220 67 R HA 0.161 4.499 4.340 -0.004 0.000 0.340 67 R C 0.799 177.071 176.300 -0.046 0.000 1.076 67 R CA -0.256 55.808 56.100 -0.060 0.000 0.920 67 R CB 0.892 31.154 30.300 -0.063 0.000 1.062 67 R HN -0.085 nan 8.270 nan 0.000 0.469 68 K N 1.663 122.042 120.400 -0.035 0.000 2.148 68 K HA -0.125 4.193 4.320 -0.004 0.000 0.204 68 K C 1.243 177.833 176.600 -0.018 0.000 1.050 68 K CA 1.249 57.520 56.287 -0.027 0.000 0.942 68 K CB 0.076 32.562 32.500 -0.023 0.000 0.724 68 K HN 0.617 nan 8.250 nan 0.000 0.446 69 D N 0.601 120.993 120.400 -0.014 0.000 2.264 69 D HA -0.128 4.509 4.640 -0.004 0.000 0.208 69 D C 0.475 176.775 176.300 -0.000 0.000 0.966 69 D CA 0.831 54.827 54.000 -0.005 0.000 0.864 69 D CB 0.131 40.930 40.800 -0.002 0.000 0.933 69 D HN 0.098 nan 8.370 nan 0.000 0.499 74 S N -0.089 115.631 115.700 0.034 0.000 2.751 74 S HA 0.193 4.661 4.470 -0.004 0.000 0.247 74 S C 0.958 175.553 174.600 -0.008 0.000 1.103 74 S CA -0.288 57.928 58.200 0.028 0.000 1.090 74 S CB 0.433 63.605 63.200 -0.047 0.000 0.928 74 S HN 0.279 nan 8.310 nan 0.000 0.502 75 T N 3.192 117.725 114.554 -0.034 0.000 2.684 75 T HA -0.093 4.255 4.350 -0.004 0.000 0.267 75 T C 1.684 176.257 174.700 -0.211 0.000 1.036 75 T CA 1.500 63.526 62.100 -0.123 0.000 1.148 75 T CB -0.223 68.555 68.868 -0.151 0.000 0.863 75 T HN 0.501 nan 8.240 nan 0.000 0.436 76 K N 0.971 121.256 120.400 -0.191 0.000 2.103 76 K HA -0.068 4.250 4.320 -0.004 0.000 0.207 76 K C 2.759 179.317 176.600 -0.070 0.000 1.048 76 K CA 1.311 57.413 56.287 -0.307 0.000 0.930 76 K CB -0.314 32.111 32.500 -0.126 0.000 0.716 76 K HN 0.198 nan 8.250 nan 0.000 0.444 77 S N 0.691 116.476 115.700 0.142 0.000 2.368 77 S HA -0.162 4.306 4.470 -0.004 0.000 0.225 77 S C 2.076 176.777 174.600 0.168 0.000 1.030 77 S CA 1.259 59.592 58.200 0.221 0.000 0.999 77 S CB -0.185 63.089 63.200 0.125 0.000 0.844 77 S HN 0.380 nan 8.310 nan 0.000 0.459 78 A N 1.399 124.232 122.820 0.023 0.000 1.902 78 A HA 0.038 4.356 4.320 -0.004 0.000 0.217 78 A C 2.216 179.803 177.584 0.005 0.000 1.181 78 A CA 1.482 53.516 52.037 -0.006 0.000 0.623 78 A CB -0.781 18.178 19.000 -0.068 0.000 0.818 78 A HN 0.585 nan 8.150 nan 0.000 0.443 79 L N -0.722 120.433 121.223 -0.113 0.000 2.093 79 L HA -0.137 4.201 4.340 -0.004 0.000 0.208 79 L C 2.455 179.379 176.870 0.091 0.000 1.085 79 L CA 1.025 55.796 54.840 -0.114 0.000 0.755 79 L CB -0.517 41.229 42.059 -0.522 0.000 0.904 79 L HN 0.368 nan 8.230 nan 0.000 0.435 80 I N -1.030 119.620 120.570 0.133 0.000 2.226 80 I HA -0.314 3.854 4.170 -0.004 0.000 0.245 80 I C 2.655 178.814 176.117 0.070 0.000 1.100 80 I CA 1.176 62.569 61.300 0.155 0.000 1.374 80 I CB -0.486 37.593 38.000 0.132 0.000 1.057 80 I HN 0.323 nan 8.210 nan 0.000 0.413 81 H N -0.505 118.601 119.070 0.060 0.000 2.357 81 H HA -0.146 4.408 4.556 -0.004 0.000 0.301 81 H C 2.595 177.941 175.328 0.031 0.000 1.082 81 H CA 1.875 57.947 56.048 0.040 0.000 1.342 81 H CB -0.064 29.709 29.762 0.019 0.000 1.389 81 H HN 0.261 nan 8.280 nan 0.000 0.511 82 S N 0.372 116.160 115.700 0.146 0.000 2.370 82 S HA -0.153 4.315 4.470 -0.004 0.000 0.226 82 S C 2.425 177.067 174.600 0.070 0.000 1.033 82 S CA 1.173 59.423 58.200 0.083 0.000 1.011 82 S CB -0.251 62.980 63.200 0.052 0.000 0.852 82 S HN 0.485 nan 8.310 nan 0.000 0.457 83 A N 1.187 124.055 122.820 0.081 0.000 1.933 83 A HA 0.084 4.402 4.320 -0.004 0.000 0.218 83 A C 2.235 179.843 177.584 0.041 0.000 1.175 83 A CA 1.331 53.408 52.037 0.067 0.000 0.628 83 A CB -0.728 18.328 19.000 0.093 0.000 0.814 83 A HN 0.582 nan 8.150 nan 0.000 0.444 84 L N -0.956 120.288 121.223 0.034 0.000 2.093 84 L HA -0.163 4.175 4.340 -0.004 0.000 0.208 84 L C 2.475 179.358 176.870 0.023 0.000 1.085 84 L CA 1.476 56.325 54.840 0.014 0.000 0.755 84 L CB -0.327 41.722 42.059 -0.017 0.000 0.904 84 L HN 0.356 nan 8.230 nan 0.000 0.435 85 K N 0.015 120.438 120.400 0.038 0.000 2.211 85 K HA -0.147 4.171 4.320 -0.004 0.000 0.203 85 K C 1.739 178.355 176.600 0.026 0.000 1.050 85 K CA 1.097 57.406 56.287 0.037 0.000 0.945 85 K CB 0.017 32.546 32.500 0.048 0.000 0.732 85 K HN 0.380 nan 8.250 nan 0.000 0.451 86 E N -0.680 119.535 120.200 0.026 0.000 2.435 86 E HA 0.010 4.358 4.350 -0.004 0.000 0.195 86 E C 0.884 177.492 176.600 0.013 0.000 1.029 86 E CA 0.457 56.868 56.400 0.019 0.000 0.865 86 E CB 0.420 30.133 29.700 0.021 0.000 0.833 86 E HN 0.467 nan 8.360 nan 0.000 0.510 87 G N 1.221 110.029 108.800 0.012 0.000 2.179 87 G HA2 -0.245 3.713 3.960 -0.004 0.000 0.220 87 G HA3 -0.245 3.713 3.960 -0.004 0.000 0.220 87 G C 0.343 175.244 174.900 0.003 0.000 0.990 87 G CA 0.111 45.215 45.100 0.007 0.000 0.646 87 G HN 0.223 nan 8.290 nan 0.000 0.517 88 S N 0.061 115.763 115.700 0.004 0.000 2.584 88 S HA 0.387 4.855 4.470 -0.004 0.000 0.270 88 S C 0.528 175.123 174.600 -0.008 0.000 1.346 88 S CA 0.087 58.284 58.200 -0.005 0.000 1.018 88 S CB 1.417 64.616 63.200 -0.003 0.000 0.899 88 S HN 0.503 nan 8.310 nan 0.000 0.542 89 K N 1.879 122.268 120.400 -0.019 0.000 2.276 89 K HA 0.359 4.677 4.320 -0.004 0.000 0.285 89 K C -1.411 175.172 176.600 -0.028 0.000 1.062 89 K CA -0.307 55.970 56.287 -0.016 0.000 0.918 89 K CB 0.351 32.842 32.500 -0.016 0.000 1.055 89 K HN 0.333 nan 8.250 nan 0.000 0.477 90 V N 4.901 124.809 119.914 -0.010 0.000 2.409 90 V HA 0.301 4.419 4.120 -0.004 0.000 0.291 90 V C -0.669 175.439 176.094 0.022 0.000 1.020 90 V CA -0.716 61.570 62.300 -0.023 0.000 0.848 90 V CB 1.414 33.240 31.823 0.005 0.000 0.990 90 V HN 0.834 nan 8.190 nan 0.000 0.430 91 E N 3.612 123.807 120.200 -0.010 0.000 2.288 91 E HA 0.610 4.958 4.350 -0.004 0.000 0.268 91 E C -1.629 174.999 176.600 0.047 0.000 0.885 91 E CA -0.634 55.819 56.400 0.088 0.000 0.767 91 E CB 2.813 32.597 29.700 0.139 0.000 1.220 91 E HN 0.510 nan 8.360 nan 0.000 0.427 92 F N 1.625 121.641 119.950 0.111 0.000 2.427 92 F HA 0.387 4.911 4.527 -0.004 0.000 0.346 92 F C -0.517 175.398 175.800 0.193 0.000 1.120 92 F CA -0.550 57.566 58.000 0.193 0.000 1.033 92 F CB 0.871 39.977 39.000 0.178 0.000 1.126 92 F HN 0.386 nan 8.300 nan 0.000 0.462 93 Y N 1.635 122.085 120.300 0.250 0.000 2.457 93 Y HA 0.730 5.278 4.550 -0.004 0.000 0.333 93 Y C -0.029 176.110 175.900 0.399 0.000 1.119 93 Y CA -1.082 57.183 58.100 0.276 0.000 1.143 93 Y CB 1.955 40.499 38.460 0.140 0.000 1.230 93 Y HN 0.591 nan 8.280 nan 0.000 0.469 94 A N 3.325 126.435 122.820 0.483 0.000 2.393 94 A HA 0.720 5.038 4.320 -0.004 0.000 0.306 94 A C -1.248 176.370 177.584 0.058 0.000 1.050 94 A CA -0.891 51.316 52.037 0.282 0.000 0.724 94 A CB 1.405 20.443 19.000 0.063 0.000 1.248 94 A HN 0.810 nan 8.150 nan 0.000 0.424 95 R N 2.123 122.468 120.500 -0.258 0.000 2.343 95 R HA 0.449 4.787 4.340 -0.004 0.000 0.320 95 R C -0.805 175.325 176.300 -0.283 0.000 0.956 95 R CA -0.509 55.273 56.100 -0.531 0.000 0.836 95 R CB 1.107 30.657 30.300 -1.251 0.000 1.151 95 R HN 0.741 nan 8.270 nan 0.000 0.450 96 Q N 3.401 123.061 119.800 -0.234 0.000 2.297 96 Q HA 0.192 4.529 4.340 -0.004 0.000 0.267 96 Q C -1.161 174.521 176.000 -0.530 0.000 1.006 96 Q CA 0.104 55.719 55.803 -0.313 0.000 0.896 96 Q CB 0.721 29.300 28.738 -0.265 0.000 1.186 96 Q HN 0.702 nan 8.270 nan 0.000 0.392 97 C N 3.261 122.207 119.300 -0.590 0.000 2.857 97 C HA 0.783 5.240 4.460 -0.004 0.000 0.397 97 C C -0.762 173.630 174.990 -0.997 0.000 1.558 97 C CA -0.595 58.029 59.018 -0.657 0.000 1.694 97 C CB 0.726 28.367 27.740 -0.164 0.000 2.120 97 C HN 0.878 nan 8.230 nan 0.000 0.475 98 F N -0.040 119.931 119.950 0.034 0.000 2.664 98 F HA 0.434 4.960 4.527 -0.001 0.000 0.317 98 F C -0.262 175.553 175.800 0.026 0.000 1.108 98 F CA -0.809 57.209 58.000 0.030 0.000 0.957 98 F CB 0.885 39.899 39.000 0.023 0.000 1.365 98 F HN 0.311 nan 8.300 nan 0.000 0.475 99 N N 1.429 120.260 118.700 0.219 0.000 2.400 99 N HA 0.675 5.412 4.740 -0.004 0.000 0.288 99 N C -1.487 174.086 175.510 0.104 0.000 1.024 99 N CA -0.424 52.701 53.050 0.124 0.000 0.894 99 N CB 1.646 40.180 38.487 0.078 0.000 1.173 99 N HN 0.465 nan 8.380 nan 0.000 0.487 100 L N 0.966 122.233 121.223 0.073 0.000 2.341 100 L HA 0.634 4.972 4.340 -0.004 0.000 0.278 100 L C 0.324 177.211 176.870 0.030 0.000 1.005 100 L CA -0.637 54.229 54.840 0.044 0.000 0.818 100 L CB 1.685 43.765 42.059 0.034 0.000 1.259 100 L HN 0.556 nan 8.230 nan 0.000 0.418 104 N N 1.314 120.014 118.700 0.000 0.000 3.255 104 N HA 0.383 5.121 4.740 -0.004 0.000 0.359 104 N C 1.109 176.619 175.510 -0.000 0.000 1.463 104 N CA -0.848 52.202 53.050 -0.000 0.000 0.695 104 N CB 0.367 38.854 38.487 -0.000 0.000 1.581 104 N HN 0.451 nan 8.380 nan 0.000 0.622 105 E N -0.282 119.918 120.200 -0.000 0.000 2.472 105 E HA -0.067 4.280 4.350 -0.004 0.000 0.200 105 E C 1.146 177.746 176.600 0.000 0.000 1.046 105 E CA 0.667 57.066 56.400 -0.000 0.000 0.871 105 E CB -0.364 29.335 29.700 -0.000 0.000 0.806 105 E HN 0.570 nan 8.360 nan 0.000 0.533 106 L N 0.098 121.322 121.223 0.000 0.000 2.509 106 L HA 0.174 4.511 4.340 -0.004 0.000 0.222 106 L C 1.228 178.098 176.870 0.001 0.000 1.123 106 L CA 0.483 55.323 54.840 0.001 0.000 0.856 106 L CB 0.022 42.082 42.059 0.001 0.000 0.985 106 L HN 0.383 nan 8.230 nan 0.000 0.456 107 G N -0.657 108.144 108.800 0.001 0.000 2.378 107 G HA2 -0.161 3.796 3.960 -0.004 0.000 0.198 107 G HA3 -0.161 3.796 3.960 -0.004 0.000 0.198 107 G C -0.412 174.489 174.900 0.002 0.000 1.223 107 G CA -0.363 44.738 45.100 0.001 0.000 1.088 107 G HN -0.044 nan 8.290 nan 0.000 0.530 111 I N 2.078 122.664 120.570 0.027 0.000 2.447 111 I HA 0.724 4.892 4.170 -0.004 0.000 0.287 111 I C -0.450 175.694 176.117 0.045 0.000 1.023 111 I CA -0.892 60.426 61.300 0.032 0.000 1.083 111 I CB 0.969 38.986 38.000 0.029 0.000 1.245 111 I HN 0.879 nan 8.210 nan 0.000 0.434 112 A N 4.364 127.210 122.820 0.044 0.000 2.302 112 A HA 0.352 4.669 4.320 -0.004 0.000 0.295 112 A C 1.170 178.790 177.584 0.059 0.000 1.235 112 A CA 0.063 52.132 52.037 0.054 0.000 0.876 112 A CB 0.316 19.342 19.000 0.044 0.000 1.133 112 A HN 0.866 nan 8.150 nan 0.000 0.533 113 T N 0.902 115.506 114.554 0.083 0.000 3.007 113 T HA -0.157 4.191 4.350 -0.004 0.000 0.270 113 T C 1.549 176.292 174.700 0.071 0.000 1.107 113 T CA 1.476 63.629 62.100 0.088 0.000 1.118 113 T CB -0.936 68.022 68.868 0.150 0.000 0.889 113 T HN 0.780 nan 8.240 nan 0.000 0.506 114 I N -0.027 120.578 120.570 0.058 0.000 2.335 114 I HA -0.092 4.076 4.170 -0.004 0.000 0.251 114 I C 1.733 177.882 176.117 0.054 0.000 1.129 114 I CA 1.678 63.013 61.300 0.058 0.000 1.402 114 I CB -0.614 37.417 38.000 0.051 0.000 1.069 114 I HN -0.039 nan 8.210 nan 0.000 0.424 115 D N 1.622 122.049 120.400 0.044 0.000 2.178 115 D HA -0.060 4.577 4.640 -0.004 0.000 0.201 115 D C 2.333 178.647 176.300 0.024 0.000 0.980 115 D CA 1.334 55.354 54.000 0.033 0.000 0.842 115 D CB -0.100 40.718 40.800 0.029 0.000 0.948 115 D HN 0.478 nan 8.370 nan 0.000 0.472 116 L N 0.240 121.478 121.223 0.024 0.000 2.162 116 L HA 0.037 4.374 4.340 -0.004 0.000 0.205 116 L C 2.207 179.068 176.870 -0.015 0.000 1.086 116 L CA 0.716 55.557 54.840 0.003 0.000 0.778 116 L CB -0.250 41.812 42.059 0.005 0.000 0.928 116 L HN -0.088 nan 8.230 nan 0.000 0.446 117 E N 0.738 120.948 120.200 0.016 0.000 2.112 117 E HA -0.105 4.243 4.350 -0.004 0.000 0.190 117 E C 2.358 179.006 176.600 0.080 0.000 0.979 117 E CA 0.899 57.303 56.400 0.007 0.000 0.814 117 E CB -0.063 29.718 29.700 0.134 0.000 0.762 117 E HN 0.428 nan 8.360 nan 0.000 0.460 118 A N 2.291 125.176 122.820 0.107 0.000 1.884 118 A HA -0.186 4.132 4.320 -0.004 0.000 0.219 118 A C -0.266 177.339 177.584 0.035 0.000 1.197 118 A CA 1.754 53.843 52.037 0.088 0.000 0.637 118 A CB -1.649 17.365 19.000 0.023 0.000 0.827 118 A HN 0.155 nan 8.150 nan 0.000 0.450 119 P HA -0.091 nan 4.420 nan 0.000 0.217 119 P C 1.465 178.716 177.300 -0.082 0.000 1.150 119 P CA 0.815 63.893 63.100 -0.035 0.000 0.832 119 P CB -0.146 31.534 31.700 -0.032 0.000 0.787 120 L N -2.733 118.406 121.223 -0.139 0.000 2.056 120 L HA -0.143 4.195 4.340 -0.004 0.000 0.207 120 L C 2.338 178.997 176.870 -0.352 0.000 1.078 120 L CA 1.385 56.070 54.840 -0.258 0.000 0.749 120 L CB -0.949 40.903 42.059 -0.345 0.000 0.901 120 L HN -0.089 nan 8.230 nan 0.000 0.433 121 F N 0.284 120.073 119.950 -0.267 0.000 2.134 121 F HA -0.180 4.345 4.527 -0.003 0.000 0.299 121 F C 2.378 177.954 175.800 -0.374 0.000 1.097 121 F CA 1.269 59.018 58.000 -0.418 0.000 1.264 121 F CB -0.463 38.428 39.000 -0.183 0.000 1.001 121 F HN -0.069 nan 8.300 nan 0.000 0.479 122 I N -0.300 120.259 120.570 -0.018 0.000 2.252 122 I HA -0.294 3.874 4.170 -0.004 0.000 0.245 122 I C 2.512 178.596 176.117 -0.054 0.000 1.102 122 I CA 1.315 62.599 61.300 -0.027 0.000 1.385 122 I CB -0.462 37.523 38.000 -0.025 0.000 1.064 122 I HN 0.051 nan 8.210 nan 0.000 0.414 123 K N 1.002 121.344 120.400 -0.097 0.000 2.097 123 K HA -0.210 4.108 4.320 -0.004 0.000 0.205 123 K C 2.223 178.741 176.600 -0.137 0.000 1.050 123 K CA 1.308 57.539 56.287 -0.093 0.000 0.938 123 K CB -0.024 32.417 32.500 -0.099 0.000 0.718 123 K HN 0.115 nan 8.250 nan 0.000 0.442 124 L N 0.303 121.351 121.223 -0.293 0.000 2.027 124 L HA -0.082 4.255 4.340 -0.004 0.000 0.206 124 L C 1.663 178.338 176.870 -0.324 0.000 1.074 124 L CA 1.747 56.325 54.840 -0.437 0.000 0.745 124 L CB -0.288 41.260 42.059 -0.851 0.000 0.898 124 L HN 0.117 nan 8.230 nan 0.000 0.433 125 F N -1.187 118.705 119.950 -0.096 0.000 2.656 125 F HA 0.250 4.774 4.527 -0.004 0.000 0.291 125 F C 1.163 177.000 175.800 0.062 0.000 1.122 125 F CA -0.195 57.723 58.000 -0.138 0.000 1.427 125 F CB -1.084 37.746 39.000 -0.283 0.000 1.125 125 F HN 0.131 nan 8.300 nan 0.000 0.583 126 N N 0.791 119.593 118.700 0.169 0.000 2.688 126 N HA -0.156 4.581 4.740 -0.004 0.000 0.258 126 N C -2.826 172.767 175.510 0.140 0.000 1.016 126 N CA -0.078 53.050 53.050 0.129 0.000 0.747 126 N CB -0.849 37.707 38.487 0.114 0.000 0.895 126 N HN 0.021 nan 8.380 nan 0.000 0.543 127 P HA 0.087 nan 4.420 nan 0.000 0.268 127 P C -1.694 175.677 177.300 0.118 0.000 1.205 127 P CA -1.085 62.059 63.100 0.073 0.000 0.771 127 P CB 0.476 32.179 31.700 0.005 0.000 0.858 128 P HA -0.143 nan 4.420 nan 0.000 0.215 128 P C 0.705 178.241 177.300 0.393 0.000 1.153 128 P CA 1.506 64.730 63.100 0.207 0.000 0.853 128 P CB -0.191 31.622 31.700 0.188 0.000 0.788 129 W N -0.849 120.516 121.300 0.108 0.000 2.905 129 W HA 0.108 4.766 4.660 -0.003 0.000 0.251 129 W C 0.395 177.057 176.519 0.239 0.000 1.305 129 W CA -0.056 57.375 57.345 0.144 0.000 1.465 129 W CB -1.450 28.087 29.460 0.129 0.000 1.122 129 W HN -0.080 nan 8.180 nan 0.000 0.659 130 N N 1.482 120.439 118.700 0.429 0.000 2.415 130 N HA 0.249 4.987 4.740 -0.004 0.000 0.246 130 N C -0.328 175.296 175.510 0.190 0.000 1.078 130 N CA 0.364 53.592 53.050 0.297 0.000 0.942 130 N CB 0.791 39.364 38.487 0.144 0.000 1.140 130 N HN -0.081 nan 8.380 nan 0.000 0.501 131 I N 0.000 120.674 120.570 0.173 0.000 2.984 131 I HA 0.000 4.168 4.170 -0.004 0.000 0.288 131 I CA 0.000 61.368 61.300 0.114 0.000 1.566 131 I CB 0.000 38.058 38.000 0.096 0.000 1.214 131 I HN 0.000 nan 8.210 nan 0.000 0.494