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 1tlg_1_A DATA FIRST_RESID 2 DATA SEQUENCE DYEILFSDET MNYADAGTYc QSRGMALVSS AMRDSTMVKA ILAFTEVKGH DATA SEQUENCE DYWVGADNLQ DGAYNFLWND GVSLPTDSDL WSPNEPSNPQ SWQLcVQIWS DATA SEQUENCE KYNLLDDVGc GGARRVIcEK ELD 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 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 175.993 176.300 -0.512 0.000 2.045 2 D CA 0.000 53.847 54.000 -0.254 0.000 0.868 2 D CB 0.000 40.707 40.800 -0.155 0.000 0.688 3 Y N -0.198 120.074 120.300 -0.047 0.000 2.625 3 Y HA 0.418 4.974 4.550 0.009 0.000 0.338 3 Y C -0.051 175.815 175.900 -0.056 0.000 1.123 3 Y CA -0.934 57.131 58.100 -0.059 0.000 1.046 3 Y CB 1.703 40.115 38.460 -0.080 0.000 1.299 3 Y HN 0.028 nan 8.280 nan 0.000 0.464 4 E N 2.115 122.389 120.200 0.123 0.000 2.175 4 E HA 0.535 4.891 4.350 0.010 0.000 0.278 4 E C -1.203 175.393 176.600 -0.006 0.000 0.969 4 E CA -0.553 55.871 56.400 0.040 0.000 0.796 4 E CB 1.364 31.070 29.700 0.010 0.000 1.104 4 E HN 0.256 nan 8.360 nan 0.000 0.395 5 I N 3.764 124.287 120.570 -0.078 0.000 2.466 5 I HA 0.269 4.445 4.170 0.010 0.000 0.289 5 I C -0.837 175.105 176.117 -0.291 0.000 1.026 5 I CA -0.819 60.331 61.300 -0.249 0.000 1.078 5 I CB 1.344 39.124 38.000 -0.367 0.000 1.249 5 I HN 0.412 nan 8.210 nan 0.000 0.429 6 L N 7.394 128.421 121.223 -0.327 0.000 2.305 6 L HA 0.617 4.963 4.340 0.010 0.000 0.284 6 L C -1.439 175.235 176.870 -0.327 0.000 1.013 6 L CA 0.051 54.771 54.840 -0.201 0.000 0.819 6 L CB 1.056 43.094 42.059 -0.035 0.000 1.227 6 L HN 0.226 nan 8.230 nan 0.000 0.417 7 F N 3.190 123.088 119.950 -0.087 0.000 2.436 7 F HA 0.649 5.183 4.527 0.010 0.000 0.340 7 F C 0.477 176.339 175.800 0.103 0.000 1.113 7 F CA -0.381 57.586 58.000 -0.055 0.000 1.022 7 F CB 2.103 40.884 39.000 -0.365 0.000 1.128 7 F HN 0.495 nan 8.300 nan 0.000 0.466 8 S N 1.621 117.519 115.700 0.330 0.000 2.557 8 S HA 0.286 4.763 4.470 0.010 0.000 0.291 8 S C 0.098 174.774 174.600 0.126 0.000 1.116 8 S CA -0.769 57.547 58.200 0.194 0.000 0.992 8 S CB 0.968 64.195 63.200 0.045 0.000 1.028 8 S HN 0.630 nan 8.310 nan 0.000 0.484 9 D N 2.478 122.936 120.400 0.097 0.000 2.347 9 D HA 0.040 4.686 4.640 0.010 0.000 0.215 9 D C 0.311 176.562 176.300 -0.081 0.000 0.976 9 D CA 0.602 54.602 54.000 -0.001 0.000 0.884 9 D CB 0.247 41.062 40.800 0.025 0.000 0.915 9 D HN 0.661 nan 8.370 nan 0.000 0.526 10 E N 0.953 121.109 120.200 -0.073 0.000 2.384 10 E HA 0.073 4.429 4.350 0.010 0.000 0.266 10 E C 0.239 176.759 176.600 -0.133 0.000 1.012 10 E CA 0.255 56.595 56.400 -0.099 0.000 0.901 10 E CB 0.832 30.462 29.700 -0.118 0.000 0.967 10 E HN 0.095 nan 8.360 nan 0.000 0.435 11 T N 0.969 115.462 114.554 -0.101 0.000 2.895 11 T HA 0.713 5.069 4.350 0.010 0.000 0.283 11 T C -0.031 174.664 174.700 -0.010 0.000 1.014 11 T CA -0.778 61.278 62.100 -0.073 0.000 1.037 11 T CB 1.227 70.042 68.868 -0.089 0.000 1.006 11 T HN 0.368 nan 8.240 nan 0.000 0.468 12 M N 1.994 121.642 119.600 0.079 0.000 2.644 12 M HA 0.358 4.844 4.480 0.010 0.000 0.273 12 M C -0.267 176.220 176.300 0.311 0.000 1.253 12 M CA -0.939 54.435 55.300 0.123 0.000 0.852 12 M CB 2.438 35.068 32.600 0.050 0.000 1.708 12 M HN 0.900 nan 8.290 nan 0.000 0.471 13 N N -0.231 118.595 118.700 0.211 0.000 2.381 13 N HA 0.092 4.838 4.740 0.010 0.000 0.254 13 N C 0.287 175.771 175.510 -0.044 0.000 1.264 13 N CA -0.561 52.642 53.050 0.255 0.000 0.942 13 N CB 0.905 39.475 38.487 0.137 0.000 1.190 13 N HN 0.707 nan 8.380 nan 0.000 0.495 14 Y N 0.473 120.400 120.300 -0.621 0.000 2.114 14 Y HA -0.271 4.285 4.550 0.010 0.000 0.282 14 Y C 2.547 178.135 175.900 -0.521 0.000 1.165 14 Y CA 2.239 59.622 58.100 -1.194 0.000 1.148 14 Y CB -0.663 37.032 38.460 -1.275 0.000 0.972 14 Y HN 0.750 nan 8.280 nan 0.000 0.504 15 A N -0.084 122.581 122.820 -0.258 0.000 1.902 15 A HA -0.179 4.147 4.320 0.010 0.000 0.217 15 A C 1.950 179.426 177.584 -0.181 0.000 1.181 15 A CA 1.913 53.824 52.037 -0.210 0.000 0.623 15 A CB -0.806 18.151 19.000 -0.071 0.000 0.818 15 A HN 0.531 nan 8.150 nan 0.000 0.443 16 D N 0.193 120.525 120.400 -0.112 0.000 2.178 16 D HA -0.037 4.610 4.640 0.010 0.000 0.201 16 D C 2.183 178.459 176.300 -0.040 0.000 0.980 16 D CA 1.340 55.315 54.000 -0.043 0.000 0.842 16 D CB -0.418 40.384 40.800 0.002 0.000 0.948 16 D HN 0.433 nan 8.370 nan 0.000 0.472 17 A N 0.956 123.693 122.820 -0.139 0.000 1.883 17 A HA -0.065 4.262 4.320 0.010 0.000 0.217 17 A C 2.417 179.952 177.584 -0.081 0.000 1.186 17 A CA 2.155 54.130 52.037 -0.103 0.000 0.624 17 A CB -1.145 17.746 19.000 -0.183 0.000 0.822 17 A HN 0.308 nan 8.150 nan 0.000 0.444 18 G N -1.280 107.366 108.800 -0.256 0.000 2.418 18 G HA2 -0.144 3.822 3.960 0.010 0.000 0.217 18 G HA3 -0.144 3.822 3.960 0.010 0.000 0.217 18 G C 1.558 176.414 174.900 -0.073 0.000 1.158 18 G CA 1.662 46.641 45.100 -0.201 0.000 0.771 18 G HN 0.446 nan 8.290 nan 0.000 0.545 19 T N -0.239 114.286 114.554 -0.048 0.000 2.777 19 T HA -0.134 4.222 4.350 0.010 0.000 0.266 19 T C 1.961 176.676 174.700 0.025 0.000 1.040 19 T CA 1.209 63.302 62.100 -0.012 0.000 1.141 19 T CB -0.320 68.546 68.868 -0.003 0.000 0.868 19 T HN 0.392 nan 8.240 nan 0.000 0.444 20 Y N 1.107 121.376 120.300 -0.052 0.000 2.181 20 Y HA -0.211 4.345 4.550 0.010 0.000 0.288 20 Y C 2.444 178.328 175.900 -0.026 0.000 1.146 20 Y CA 0.708 58.792 58.100 -0.027 0.000 1.164 20 Y CB -0.771 37.682 38.460 -0.011 0.000 0.982 20 Y HN 0.208 nan 8.280 nan 0.000 0.515 21 c N 0.469 119.119 118.600 0.083 0.000 2.489 21 c HA -0.157 4.419 4.570 0.010 0.000 0.279 21 c C 2.626 176.664 174.090 -0.087 0.000 1.266 21 c CA 1.271 57.593 56.329 -0.012 0.000 1.707 21 c CB -1.118 41.428 42.510 0.060 0.000 2.059 21 c HN 0.609 nan 8.230 nan 0.000 0.481 22 Q N 1.082 120.848 119.800 -0.056 0.000 2.135 22 Q HA -0.177 4.169 4.340 0.010 0.000 0.204 22 Q C 2.234 178.189 176.000 -0.075 0.000 0.981 22 Q CA 1.990 57.759 55.803 -0.056 0.000 0.856 22 Q CB -0.276 28.437 28.738 -0.041 0.000 0.902 22 Q HN 0.842 nan 8.270 nan 0.000 0.425 23 S N -0.326 115.314 115.700 -0.100 0.000 2.603 23 S HA -0.047 4.430 4.470 0.010 0.000 0.229 23 S C 1.486 176.007 174.600 -0.131 0.000 0.972 23 S CA 0.452 58.589 58.200 -0.105 0.000 0.935 23 S CB 0.124 63.258 63.200 -0.110 0.000 0.769 23 S HN 0.211 nan 8.310 nan 0.000 0.536 24 R N 0.056 120.462 120.500 -0.157 0.000 2.472 24 R HA 0.316 4.663 4.340 0.010 0.000 0.279 24 R C 1.197 177.440 176.300 -0.095 0.000 0.953 24 R CA 0.524 56.532 56.100 -0.153 0.000 1.088 24 R CB -0.045 30.113 30.300 -0.236 0.000 1.197 24 R HN 0.525 nan 8.270 nan 0.000 0.536 25 G N 1.197 109.952 108.800 -0.075 0.000 2.148 25 G HA2 -0.293 3.673 3.960 0.010 0.000 0.254 25 G HA3 -0.293 3.673 3.960 0.010 0.000 0.254 25 G C 0.028 174.902 174.900 -0.042 0.000 0.981 25 G CA 0.752 45.822 45.100 -0.051 0.000 0.670 25 G HN 0.240 nan 8.290 nan 0.000 0.528 26 M N -0.558 119.012 119.600 -0.049 0.000 2.852 26 M HA 0.794 5.280 4.480 0.010 0.000 0.301 26 M C 0.176 176.463 176.300 -0.022 0.000 1.229 26 M CA -0.388 54.893 55.300 -0.032 0.000 0.832 26 M CB 2.150 34.727 32.600 -0.039 0.000 1.726 26 M HN 0.574 nan 8.290 nan 0.000 0.497 27 A N 0.836 123.651 122.820 -0.008 0.000 2.423 27 A HA 0.762 5.089 4.320 0.010 0.000 0.304 27 A C -1.235 176.355 177.584 0.009 0.000 1.104 27 A CA -0.696 51.342 52.037 0.001 0.000 0.757 27 A CB 1.194 20.202 19.000 0.014 0.000 1.313 27 A HN 0.663 nan 8.150 nan 0.000 0.423 28 L N 1.239 122.472 121.223 0.017 0.000 2.525 28 L HA 0.118 4.464 4.340 0.010 0.000 0.278 28 L C 0.800 177.705 176.870 0.058 0.000 1.218 28 L CA 0.710 55.576 54.840 0.043 0.000 0.878 28 L CB 0.632 42.700 42.059 0.016 0.000 1.127 28 L HN 0.577 nan 8.230 nan 0.000 0.492 29 V N 5.448 125.383 119.914 0.034 0.000 2.681 29 V HA 0.133 4.259 4.120 0.010 0.000 0.306 29 V C 0.905 176.995 176.094 -0.007 0.000 1.077 29 V CA 1.418 63.690 62.300 -0.047 0.000 1.224 29 V CB 0.623 32.382 31.823 -0.108 0.000 0.879 29 V HN 1.191 nan 8.190 nan 0.000 0.494 30 S N 2.871 118.455 115.700 -0.193 0.000 5.328 30 S HA -0.014 4.462 4.470 0.010 0.000 0.141 30 S C 1.783 175.934 174.600 -0.748 0.000 1.049 30 S CA 0.475 58.422 58.200 -0.420 0.000 1.374 30 S CB -0.072 63.123 63.200 -0.008 0.000 2.027 30 S HN 1.254 nan 8.310 nan 0.000 0.659 31 S N 2.995 118.453 115.700 -0.404 0.000 2.400 31 S HA 0.101 4.578 4.470 0.010 0.000 0.232 31 S C 2.023 176.406 174.600 -0.361 0.000 1.025 31 S CA 1.187 59.196 58.200 -0.318 0.000 0.993 31 S CB -0.994 62.189 63.200 -0.028 0.000 0.808 31 S HN 1.094 nan 8.310 nan 0.000 0.478 32 A N 1.711 124.184 122.820 -0.579 0.000 2.015 32 A HA 0.155 4.481 4.320 0.010 0.000 0.219 32 A C 2.224 179.505 177.584 -0.505 0.000 1.163 32 A CA 1.365 52.888 52.037 -0.857 0.000 0.646 32 A CB -0.587 17.655 19.000 -1.263 0.000 0.806 32 A HN 0.525 nan 8.150 nan 0.000 0.448 33 M N -0.522 118.770 119.600 -0.513 0.000 2.476 33 M HA -0.002 4.484 4.480 0.010 0.000 0.262 33 M C 1.684 177.786 176.300 -0.331 0.000 1.079 33 M CA 1.031 56.093 55.300 -0.398 0.000 1.104 33 M CB -0.926 31.409 32.600 -0.441 0.000 1.409 33 M HN 0.399 nan 8.290 nan 0.000 0.467 34 R N -0.237 120.026 120.500 -0.395 0.000 2.300 34 R HA 0.049 4.396 4.340 0.010 0.000 0.199 34 R C 0.277 176.501 176.300 -0.127 0.000 0.920 34 R CA 0.021 55.979 56.100 -0.236 0.000 1.046 34 R CB 0.160 30.296 30.300 -0.273 0.000 0.984 34 R HN 0.202 nan 8.270 nan 0.000 0.493 35 D N 0.830 121.152 120.400 -0.130 0.000 2.313 35 D HA 0.021 4.667 4.640 0.010 0.000 0.239 35 D C 0.989 177.261 176.300 -0.047 0.000 1.142 35 D CA -0.060 53.911 54.000 -0.049 0.000 0.847 35 D CB 1.440 42.246 40.800 0.010 0.000 1.082 35 D HN 0.024 nan 8.370 nan 0.000 0.480 36 S N 2.594 118.282 115.700 -0.021 0.000 2.372 36 S HA -0.236 4.240 4.470 0.010 0.000 0.227 36 S C 1.763 176.358 174.600 -0.009 0.000 1.044 36 S CA 1.592 59.784 58.200 -0.013 0.000 1.050 36 S CB -0.521 62.678 63.200 -0.001 0.000 0.901 36 S HN 0.534 nan 8.310 nan 0.000 0.447 37 T N 2.299 116.854 114.554 0.002 0.000 2.732 37 T HA 0.124 4.480 4.350 0.010 0.000 0.261 37 T C 1.990 176.689 174.700 -0.001 0.000 1.040 37 T CA 1.435 63.541 62.100 0.008 0.000 1.145 37 T CB -0.352 68.529 68.868 0.022 0.000 0.866 37 T HN 0.243 nan 8.240 nan 0.000 0.427 38 M N 0.820 120.412 119.600 -0.014 0.000 2.080 38 M HA -0.087 4.399 4.480 0.010 0.000 0.260 38 M C 2.570 178.822 176.300 -0.081 0.000 1.068 38 M CA 1.220 56.484 55.300 -0.061 0.000 1.109 38 M CB -1.214 31.291 32.600 -0.158 0.000 1.342 38 M HN 0.162 nan 8.290 nan 0.000 0.405 39 V N 0.695 120.555 119.914 -0.090 0.000 2.407 39 V HA -0.258 3.868 4.120 0.010 0.000 0.248 39 V C 2.348 178.427 176.094 -0.025 0.000 1.055 39 V CA 1.722 63.977 62.300 -0.076 0.000 1.049 39 V CB -0.359 31.418 31.823 -0.077 0.000 0.662 39 V HN 0.350 nan 8.190 nan 0.000 0.455 40 K N 0.497 120.890 120.400 -0.012 0.000 2.148 40 K HA 0.046 4.372 4.320 0.010 0.000 0.204 40 K C 2.209 178.823 176.600 0.023 0.000 1.050 40 K CA 1.465 57.756 56.287 0.007 0.000 0.942 40 K CB -1.008 31.497 32.500 0.007 0.000 0.724 40 K HN 0.567 nan 8.250 nan 0.000 0.446 41 A N 1.351 124.188 122.820 0.029 0.000 1.898 41 A HA -0.082 4.244 4.320 0.010 0.000 0.216 41 A C 2.318 179.966 177.584 0.106 0.000 1.181 41 A CA 1.088 53.161 52.037 0.061 0.000 0.620 41 A CB -0.557 18.480 19.000 0.062 0.000 0.819 41 A HN 0.178 nan 8.150 nan 0.000 0.442 42 I N -0.264 120.362 120.570 0.093 0.000 2.226 42 I HA -0.264 3.912 4.170 0.010 0.000 0.245 42 I C 2.266 178.464 176.117 0.134 0.000 1.100 42 I CA 1.181 62.584 61.300 0.171 0.000 1.374 42 I CB -0.239 37.782 38.000 0.035 0.000 1.057 42 I HN 0.284 nan 8.210 nan 0.000 0.413 43 L N 0.109 121.370 121.223 0.063 0.000 2.217 43 L HA -0.113 4.234 4.340 0.010 0.000 0.211 43 L C 2.776 179.667 176.870 0.036 0.000 1.107 43 L CA 0.825 55.691 54.840 0.042 0.000 0.783 43 L CB -0.639 41.436 42.059 0.027 0.000 0.919 43 L HN 0.223 nan 8.230 nan 0.000 0.442 44 A N 0.082 122.927 122.820 0.042 0.000 1.902 44 A HA -0.263 4.064 4.320 0.010 0.000 0.217 44 A C 2.137 179.719 177.584 -0.004 0.000 1.181 44 A CA 1.475 53.522 52.037 0.017 0.000 0.623 44 A CB -0.707 18.309 19.000 0.025 0.000 0.818 44 A HN 0.367 nan 8.150 nan 0.000 0.443 45 F N 1.729 121.579 119.950 -0.166 0.000 2.051 45 F HA -0.184 4.349 4.527 0.010 0.000 0.296 45 F C 2.876 178.508 175.800 -0.280 0.000 1.122 45 F CA 2.584 60.392 58.000 -0.321 0.000 1.201 45 F CB -0.723 37.855 39.000 -0.704 0.000 0.978 45 F HN 0.340 nan 8.300 nan 0.000 0.472 46 T N -2.093 112.486 114.554 0.040 0.000 2.833 46 T HA -0.213 4.144 4.350 0.010 0.000 0.269 46 T C 1.935 176.654 174.700 0.032 0.000 1.054 46 T CA 1.328 63.426 62.100 -0.005 0.000 1.135 46 T CB -0.630 68.153 68.868 -0.141 0.000 0.869 46 T HN 0.401 nan 8.240 nan 0.000 0.466 47 E N 1.133 121.327 120.200 -0.010 0.000 2.077 47 E HA -0.111 4.245 4.350 0.010 0.000 0.193 47 E C 2.270 178.831 176.600 -0.065 0.000 0.989 47 E CA 1.206 57.590 56.400 -0.028 0.000 0.800 47 E CB -0.393 29.288 29.700 -0.031 0.000 0.746 47 E HN 0.488 nan 8.360 nan 0.000 0.452 48 V N 1.882 121.724 119.914 -0.120 0.000 2.295 48 V HA -0.220 3.906 4.120 0.010 0.000 0.246 48 V C 2.589 178.605 176.094 -0.130 0.000 1.049 48 V CA 1.797 64.004 62.300 -0.156 0.000 1.024 48 V CB -0.430 31.243 31.823 -0.250 0.000 0.648 48 V HN 0.187 nan 8.190 nan 0.000 0.447 49 K N -0.043 120.288 120.400 -0.115 0.000 2.209 49 K HA -0.066 4.260 4.320 0.010 0.000 0.204 49 K C 1.629 178.253 176.600 0.041 0.000 1.048 49 K CA 0.956 57.252 56.287 0.015 0.000 0.940 49 K CB -0.648 31.960 32.500 0.180 0.000 0.729 49 K HN 0.639 nan 8.250 nan 0.000 0.451 50 G N 2.404 111.205 108.800 0.002 0.000 2.283 50 G HA2 -0.248 3.718 3.960 0.010 0.000 0.280 50 G HA3 -0.248 3.718 3.960 0.010 0.000 0.280 50 G C -0.085 174.699 174.900 -0.193 0.000 1.029 50 G CA 0.662 45.704 45.100 -0.097 0.000 0.840 50 G HN 0.390 nan 8.290 nan 0.000 0.505 51 H N -0.374 118.772 119.070 0.127 0.000 2.771 51 H HA 0.401 4.963 4.556 0.010 0.000 0.367 51 H C -0.410 175.001 175.328 0.138 0.000 1.172 51 H CA -0.794 55.292 56.048 0.063 0.000 1.186 51 H CB 1.610 31.329 29.762 -0.071 0.000 1.790 51 H HN 0.169 nan 8.280 nan 0.000 0.556 52 D N 0.916 121.435 120.400 0.199 0.000 2.345 52 D HA 0.178 4.825 4.640 0.010 0.000 0.247 52 D C -0.520 175.749 176.300 -0.051 0.000 1.108 52 D CA 0.578 54.653 54.000 0.125 0.000 0.894 52 D CB 0.577 41.378 40.800 0.001 0.000 1.203 52 D HN 0.262 nan 8.370 nan 0.000 0.430 53 Y N -0.421 119.867 120.300 -0.020 0.000 2.524 53 Y HA 0.315 4.871 4.550 0.010 0.000 0.347 53 Y C -0.290 175.594 175.900 -0.026 0.000 1.005 53 Y CA -1.086 57.010 58.100 -0.006 0.000 1.025 53 Y CB 1.042 39.587 38.460 0.142 0.000 1.275 53 Y HN 0.356 nan 8.280 nan 0.000 0.460 54 W N 2.448 123.917 121.300 0.283 0.000 2.129 54 W HA 0.578 5.244 4.660 0.010 0.000 0.349 54 W C -0.245 176.422 176.519 0.247 0.000 1.279 54 W CA -0.415 57.083 57.345 0.255 0.000 1.306 54 W CB 0.941 30.545 29.460 0.240 0.000 1.140 54 W HN 0.347 nan 8.180 nan 0.000 0.613 55 V N -0.795 119.477 119.914 0.598 0.000 3.078 55 V HA 0.788 4.914 4.120 0.010 0.000 0.311 55 V C 0.066 176.454 176.094 0.490 0.000 1.138 55 V CA -1.149 61.417 62.300 0.444 0.000 1.007 55 V CB 1.386 33.453 31.823 0.406 0.000 1.045 55 V HN 0.747 nan 8.190 nan 0.000 0.432 56 G N 0.846 109.922 108.800 0.460 0.000 3.401 56 G HA2 0.628 4.594 3.960 0.010 0.000 0.251 56 G HA3 0.628 4.594 3.960 0.010 0.000 0.251 56 G C 0.082 175.258 174.900 0.460 0.000 0.960 56 G CA 0.440 45.794 45.100 0.424 0.000 1.900 56 G HN 1.570 nan 8.290 nan 0.000 0.645 57 A N 1.016 123.995 122.820 0.265 0.000 2.475 57 A HA 0.840 5.166 4.320 0.010 0.000 0.301 57 A C -0.803 176.802 177.584 0.034 0.000 1.059 57 A CA -0.594 51.410 52.037 -0.055 0.000 0.710 57 A CB 2.019 20.538 19.000 -0.801 0.000 1.288 57 A HN 0.538 nan 8.150 nan 0.000 0.408 58 D N -0.703 119.748 120.400 0.085 0.000 2.692 58 D HA 0.358 5.004 4.640 0.010 0.000 0.290 58 D C -0.499 175.844 176.300 0.071 0.000 1.281 58 D CA -0.384 53.661 54.000 0.074 0.000 0.804 58 D CB 0.550 41.291 40.800 -0.097 0.000 1.331 58 D HN 0.295 nan 8.370 nan 0.000 0.432 59 N N 0.011 118.678 118.700 -0.056 0.000 2.282 59 N HA 0.123 4.869 4.740 0.010 0.000 0.240 59 N C 0.639 176.090 175.510 -0.099 0.000 1.182 59 N CA -0.384 52.540 53.050 -0.210 0.000 0.874 59 N CB -0.217 37.965 38.487 -0.509 0.000 1.126 59 N HN 0.541 nan 8.380 nan 0.000 0.516 60 L N -0.402 120.799 121.223 -0.036 0.000 2.131 60 L HA -0.119 4.227 4.340 0.010 0.000 0.210 60 L C 2.613 179.478 176.870 -0.008 0.000 1.092 60 L CA 1.342 56.176 54.840 -0.010 0.000 0.759 60 L CB -0.322 41.751 42.059 0.024 0.000 0.903 60 L HN 0.356 nan 8.230 nan 0.000 0.435 61 Q N -0.057 119.740 119.800 -0.004 0.000 2.062 61 Q HA -0.158 4.188 4.340 0.010 0.000 0.196 61 Q C 0.941 176.932 176.000 -0.015 0.000 0.967 61 Q CA 1.506 57.309 55.803 0.001 0.000 0.832 61 Q CB 0.356 29.104 28.738 0.016 0.000 0.899 61 Q HN 0.402 nan 8.270 nan 0.000 0.442 62 D N -0.844 119.536 120.400 -0.034 0.000 2.398 62 D HA 0.226 4.872 4.640 0.010 0.000 0.210 62 D C 0.296 176.551 176.300 -0.075 0.000 1.094 62 D CA 0.847 54.820 54.000 -0.045 0.000 0.839 62 D CB 0.832 41.611 40.800 -0.035 0.000 0.963 62 D HN 0.426 nan 8.370 nan 0.000 0.506 63 G N 1.170 109.910 108.800 -0.100 0.000 2.888 63 G HA2 0.158 4.124 3.960 0.010 0.000 0.441 63 G HA3 0.158 4.124 3.960 0.010 0.000 0.441 63 G C 0.653 175.445 174.900 -0.179 0.000 1.461 63 G CA -0.007 45.022 45.100 -0.119 0.000 0.897 63 G HN 0.968 nan 8.290 nan 0.000 0.547 64 A N -1.301 121.412 122.820 -0.178 0.000 5.584 64 A HA -0.141 4.185 4.320 0.010 0.000 0.303 64 A C 0.772 178.212 177.584 -0.240 0.000 1.923 64 A CA 2.387 54.280 52.037 -0.241 0.000 0.717 64 A CB -1.304 17.554 19.000 -0.237 0.000 1.281 64 A HN 2.317 nan 8.150 nan 0.000 0.379 65 Y N 1.728 121.853 120.300 -0.292 0.000 2.882 65 Y HA 0.299 4.854 4.550 0.009 0.000 0.361 65 Y C 0.777 176.526 175.900 -0.251 0.000 1.058 65 Y CA -0.689 57.222 58.100 -0.315 0.000 1.575 65 Y CB -0.522 37.941 38.460 0.006 0.000 1.383 65 Y HN 0.403 nan 8.280 nan 0.000 0.515 66 N N 1.225 119.784 118.700 -0.234 0.000 3.271 66 N HA 0.086 4.832 4.740 0.010 0.000 0.303 66 N C -0.886 174.533 175.510 -0.151 0.000 1.415 66 N CA -0.092 52.897 53.050 -0.101 0.000 1.159 66 N CB -0.155 38.287 38.487 -0.076 0.000 1.432 66 N HN 0.078 nan 8.380 nan 0.000 0.521 67 F N 0.914 120.907 119.950 0.073 0.000 2.543 67 F HA 0.169 4.701 4.527 0.009 0.000 0.375 67 F C 0.940 176.703 175.800 -0.060 0.000 1.075 67 F CA 0.004 58.010 58.000 0.010 0.000 1.225 67 F CB 0.536 39.571 39.000 0.058 0.000 1.099 67 F HN -0.006 nan 8.300 nan 0.000 0.561 68 L N 3.022 124.286 121.223 0.069 0.000 2.362 68 L HA 0.424 4.770 4.340 0.010 0.000 0.271 68 L C -0.716 176.163 176.870 0.014 0.000 1.002 68 L CA -0.937 53.931 54.840 0.046 0.000 0.818 68 L CB 1.492 43.602 42.059 0.086 0.000 1.298 68 L HN 0.591 nan 8.230 nan 0.000 0.420 69 W N 1.858 123.229 121.300 0.119 0.000 2.150 69 W HA 0.155 4.819 4.660 0.007 0.000 0.341 69 W C 1.483 178.056 176.519 0.090 0.000 1.276 69 W CA -0.504 56.898 57.345 0.095 0.000 1.238 69 W CB 0.409 29.906 29.460 0.061 0.000 1.128 69 W HN 0.508 nan 8.180 nan 0.000 0.581 70 N N 1.593 120.513 118.700 0.367 0.000 2.513 70 N HA -0.175 4.571 4.740 0.010 0.000 0.187 70 N C 0.627 176.239 175.510 0.169 0.000 1.056 70 N CA 1.308 54.489 53.050 0.219 0.000 0.907 70 N CB -0.373 38.212 38.487 0.163 0.000 0.954 70 N HN 0.520 nan 8.380 nan 0.000 0.445 71 D N -1.367 119.148 120.400 0.192 0.000 2.388 71 D HA 0.192 4.838 4.640 0.010 0.000 0.221 71 D C 1.234 177.610 176.300 0.127 0.000 1.133 71 D CA 0.127 54.201 54.000 0.125 0.000 0.831 71 D CB -0.140 40.712 40.800 0.086 0.000 0.962 71 D HN 0.206 nan 8.370 nan 0.000 0.502 72 G N -0.403 108.491 108.800 0.155 0.000 2.241 72 G HA2 -0.277 3.689 3.960 0.010 0.000 0.244 72 G HA3 -0.277 3.689 3.960 0.010 0.000 0.244 72 G C 0.227 175.222 174.900 0.160 0.000 0.998 72 G CA 0.148 45.328 45.100 0.132 0.000 0.621 72 G HN 0.378 nan 8.290 nan 0.000 0.519 73 V N 1.788 121.831 119.914 0.216 0.000 2.686 73 V HA 0.555 4.681 4.120 0.010 0.000 0.295 73 V C 1.249 177.551 176.094 0.347 0.000 1.055 73 V CA 0.438 62.889 62.300 0.252 0.000 1.050 73 V CB 1.589 33.548 31.823 0.227 0.000 0.984 73 V HN 0.730 nan 8.190 nan 0.000 0.482 74 S N 5.129 120.983 115.700 0.258 0.000 2.549 74 S HA 0.310 4.786 4.470 0.010 0.000 0.279 74 S C -0.440 174.309 174.600 0.247 0.000 1.321 74 S CA -0.570 57.756 58.200 0.210 0.000 1.054 74 S CB 0.349 63.644 63.200 0.160 0.000 0.899 74 S HN 0.678 nan 8.310 nan 0.000 0.497 75 L N 6.499 127.767 121.223 0.075 0.000 2.272 75 L HA 0.453 4.799 4.340 0.010 0.000 0.284 75 L C -2.383 174.605 176.870 0.197 0.000 1.045 75 L CA -2.385 52.447 54.840 -0.013 0.000 0.842 75 L CB 1.125 42.846 42.059 -0.563 0.000 1.224 75 L HN 0.545 nan 8.230 nan 0.000 0.430 76 P HA 0.037 nan 4.420 nan 0.000 0.260 76 P C 0.741 178.274 177.300 0.389 0.000 1.185 76 P CA 0.166 63.420 63.100 0.257 0.000 0.763 76 P CB 0.693 32.513 31.700 0.200 0.000 0.776 77 T N 0.810 115.543 114.554 0.298 0.000 2.869 77 T HA -0.174 4.183 4.350 0.010 0.000 0.270 77 T C 0.915 175.626 174.700 0.020 0.000 1.082 77 T CA 1.850 64.032 62.100 0.136 0.000 1.123 77 T CB -0.534 68.383 68.868 0.081 0.000 0.856 77 T HN 0.601 nan 8.240 nan 0.000 0.499 78 D N 0.560 121.049 120.400 0.148 0.000 2.463 78 D HA 0.151 4.797 4.640 0.010 0.000 0.224 78 D C 0.386 176.816 176.300 0.217 0.000 1.174 78 D CA -0.218 53.857 54.000 0.125 0.000 0.829 78 D CB -0.242 40.601 40.800 0.072 0.000 0.993 78 D HN 0.171 nan 8.370 nan 0.000 0.497 79 S N 0.100 116.015 115.700 0.359 0.000 2.568 79 S HA -0.023 4.454 4.470 0.010 0.000 0.282 79 S C 0.757 175.477 174.600 0.201 0.000 1.338 79 S CA -0.196 58.143 58.200 0.231 0.000 1.045 79 S CB 0.924 64.201 63.200 0.128 0.000 0.873 79 S HN -0.054 nan 8.310 nan 0.000 0.516 80 D N 2.948 123.412 120.400 0.107 0.000 2.378 80 D HA 0.017 4.663 4.640 0.010 0.000 0.222 80 D C 1.484 177.813 176.300 0.048 0.000 0.980 80 D CA 0.616 54.661 54.000 0.075 0.000 0.907 80 D CB -0.138 40.691 40.800 0.048 0.000 0.899 80 D HN 0.522 nan 8.370 nan 0.000 0.527 81 L N -0.999 120.224 121.223 0.001 0.000 2.291 81 L HA -0.004 4.342 4.340 0.010 0.000 0.214 81 L C 0.514 177.321 176.870 -0.105 0.000 1.120 81 L CA 0.162 54.956 54.840 -0.078 0.000 0.799 81 L CB -0.095 41.880 42.059 -0.140 0.000 0.925 81 L HN 0.047 nan 8.230 nan 0.000 0.446 82 W N 0.418 121.694 121.300 -0.041 0.000 2.216 82 W HA 0.109 4.774 4.660 0.008 0.000 0.326 82 W C 1.110 177.572 176.519 -0.095 0.000 1.319 82 W CA -0.360 56.934 57.345 -0.085 0.000 1.213 82 W CB 0.333 29.710 29.460 -0.139 0.000 1.171 82 W HN -0.152 nan 8.180 nan 0.000 0.557 83 S N 3.797 119.616 115.700 0.198 0.000 2.580 83 S HA 0.087 4.563 4.470 0.010 0.000 0.266 83 S C -2.187 172.304 174.600 -0.182 0.000 1.354 83 S CA -1.003 57.157 58.200 -0.066 0.000 1.008 83 S CB -0.169 63.050 63.200 0.032 0.000 0.898 83 S HN 0.172 nan 8.310 nan 0.000 0.555 84 P HA 0.126 nan 4.420 nan 0.000 0.264 84 P C -0.242 176.940 177.300 -0.197 0.000 1.193 84 P CA 0.310 63.210 63.100 -0.332 0.000 0.763 84 P CB -0.222 31.216 31.700 -0.436 0.000 0.810 85 N N -0.537 118.094 118.700 -0.115 0.000 2.747 85 N HA -0.159 4.587 4.740 0.010 0.000 0.249 85 N C -0.440 175.007 175.510 -0.106 0.000 1.107 85 N CA 0.590 53.590 53.050 -0.083 0.000 0.707 85 N CB -0.773 37.700 38.487 -0.024 0.000 1.054 85 N HN 0.496 nan 8.380 nan 0.000 0.555 86 E N -0.534 119.563 120.200 -0.171 0.000 2.367 86 E HA 0.409 4.765 4.350 0.010 0.000 0.273 86 E C -2.583 173.565 176.600 -0.754 0.000 0.903 86 E CA -1.664 54.555 56.400 -0.302 0.000 0.764 86 E CB 1.912 31.589 29.700 -0.037 0.000 1.252 86 E HN -0.073 nan 8.360 nan 0.000 0.446 87 P HA 0.097 nan 4.420 nan 0.000 0.275 87 P C 0.221 177.103 177.300 -0.696 0.000 1.228 87 P CA -0.079 62.328 63.100 -1.155 0.000 0.786 87 P CB 0.881 31.529 31.700 -1.753 0.000 0.927 88 S N -0.575 114.904 115.700 -0.368 0.000 2.820 88 S HA 0.124 4.600 4.470 0.010 0.000 0.265 88 S C 0.329 174.889 174.600 -0.068 0.000 1.043 88 S CA -0.420 57.703 58.200 -0.127 0.000 1.245 88 S CB -0.639 62.492 63.200 -0.115 0.000 1.187 88 S HN 0.258 nan 8.310 nan 0.000 0.673 89 N N 3.639 122.272 118.700 -0.112 0.000 2.399 89 N HA 0.402 5.148 4.740 0.010 0.000 0.250 89 N C -2.997 172.314 175.510 -0.331 0.000 1.272 89 N CA -1.129 51.733 53.050 -0.314 0.000 0.928 89 N CB -0.160 38.126 38.487 -0.335 0.000 1.158 89 N HN 0.163 nan 8.380 nan 0.000 0.463 90 P HA 0.008 nan 4.420 nan 0.000 0.262 90 P C -0.152 176.897 177.300 -0.418 0.000 1.199 90 P CA 0.289 63.013 63.100 -0.627 0.000 0.763 90 P CB 0.257 31.435 31.700 -0.870 0.000 0.790 91 Q N 1.565 121.169 119.800 -0.327 0.000 2.561 91 Q HA -0.108 4.238 4.340 0.010 0.000 0.217 91 Q C 1.440 177.355 176.000 -0.141 0.000 0.980 91 Q CA 1.211 56.819 55.803 -0.324 0.000 0.927 91 Q CB -0.210 28.205 28.738 -0.539 0.000 0.980 91 Q HN 0.558 nan 8.270 nan 0.000 0.525 92 S N -1.524 114.150 115.700 -0.044 0.000 2.503 92 S HA 0.007 4.483 4.470 0.010 0.000 0.217 92 S C 0.145 174.883 174.600 0.230 0.000 0.999 92 S CA -0.567 57.679 58.200 0.077 0.000 0.914 92 S CB 0.064 63.323 63.200 0.099 0.000 0.782 92 S HN 0.218 nan 8.310 nan 0.000 0.520 93 W N 2.900 124.184 121.300 -0.026 0.000 2.161 93 W HA 0.463 5.130 4.660 0.010 0.000 0.344 93 W C 0.542 177.052 176.519 -0.015 0.000 1.262 93 W CA -1.722 55.618 57.345 -0.008 0.000 1.270 93 W CB -0.079 29.392 29.460 0.019 0.000 1.126 93 W HN 0.215 nan 8.180 nan 0.000 0.598 94 Q N 1.694 121.618 119.800 0.208 0.000 2.296 94 Q HA 0.313 4.659 4.340 0.010 0.000 0.263 94 Q C -0.679 175.416 176.000 0.158 0.000 1.026 94 Q CA -0.008 55.857 55.803 0.103 0.000 0.912 94 Q CB 0.251 29.008 28.738 0.032 0.000 1.198 94 Q HN 0.225 nan 8.270 nan 0.000 0.407 95 L N 2.756 124.063 121.223 0.140 0.000 2.341 95 L HA 0.515 4.861 4.340 0.010 0.000 0.278 95 L C -0.692 176.270 176.870 0.154 0.000 1.005 95 L CA -0.781 54.196 54.840 0.228 0.000 0.818 95 L CB 1.587 43.866 42.059 0.367 0.000 1.259 95 L HN 0.669 nan 8.230 nan 0.000 0.418 96 c N 2.244 120.886 118.600 0.069 0.000 2.470 96 c HA 0.729 5.306 4.570 0.010 0.000 0.341 96 c C 0.192 174.361 174.090 0.132 0.000 1.190 96 c CA -0.721 55.498 56.329 -0.183 0.000 1.904 96 c CB 2.036 44.092 42.510 -0.756 0.000 2.354 96 c HN 0.480 nan 8.230 nan 0.000 0.509 97 V N 2.518 122.496 119.914 0.107 0.000 2.547 97 V HA 0.596 4.722 4.120 0.010 0.000 0.299 97 V C -0.181 176.115 176.094 0.337 0.000 1.040 97 V CA -0.289 62.088 62.300 0.128 0.000 0.913 97 V CB 1.449 33.170 31.823 -0.170 0.000 0.992 97 V HN 1.038 nan 8.190 nan 0.000 0.449 98 Q N 3.363 123.267 119.800 0.173 0.000 2.528 98 Q HA 0.730 5.077 4.340 0.010 0.000 0.289 98 Q C -1.359 174.718 176.000 0.128 0.000 1.091 98 Q CA -0.984 54.901 55.803 0.136 0.000 0.797 98 Q CB 2.521 31.174 28.738 -0.141 0.000 1.466 98 Q HN 0.578 nan 8.270 nan 0.000 0.436 99 I N 2.029 122.705 120.570 0.178 0.000 2.291 99 I HA 0.203 4.379 4.170 0.010 0.000 0.290 99 I C -1.067 175.227 176.117 0.295 0.000 1.050 99 I CA -0.426 61.002 61.300 0.214 0.000 1.245 99 I CB 0.398 38.521 38.000 0.205 0.000 1.405 99 I HN 0.577 nan 8.210 nan 0.000 0.478 100 W N 6.658 128.010 121.300 0.088 0.000 2.335 100 W HA 0.185 4.851 4.660 0.010 0.000 0.306 100 W C 1.542 178.111 176.519 0.083 0.000 1.216 100 W CA -1.292 56.102 57.345 0.081 0.000 1.237 100 W CB 1.109 30.638 29.460 0.116 0.000 1.243 100 W HN 0.685 nan 8.180 nan 0.000 0.493 101 S N 3.836 119.643 115.700 0.180 0.000 2.419 101 S HA -0.300 4.176 4.470 0.010 0.000 0.235 101 S C 1.825 176.215 174.600 -0.350 0.000 1.019 101 S CA 1.535 59.709 58.200 -0.044 0.000 0.982 101 S CB -0.267 62.923 63.200 -0.017 0.000 0.789 101 S HN 0.697 nan 8.310 nan 0.000 0.490 102 K N 0.207 120.082 120.400 -0.874 0.000 2.063 102 K HA -0.145 4.182 4.320 0.010 0.000 0.208 102 K C 0.911 176.890 176.600 -1.034 0.000 1.048 102 K CA 1.755 57.320 56.287 -1.202 0.000 0.928 102 K CB -0.180 31.024 32.500 -2.160 0.000 0.713 102 K HN 0.614 nan 8.250 nan 0.000 0.442 103 Y N -1.181 118.820 120.300 -0.499 0.000 2.499 103 Y HA 0.222 4.779 4.550 0.011 0.000 0.253 103 Y C 0.133 175.968 175.900 -0.109 0.000 1.105 103 Y CA -0.312 57.643 58.100 -0.243 0.000 1.240 103 Y CB 0.473 38.829 38.460 -0.172 0.000 1.289 103 Y HN 0.138 nan 8.280 nan 0.000 0.534 104 N N 1.329 120.062 118.700 0.055 0.000 2.735 104 N HA -0.198 4.548 4.740 0.010 0.000 0.248 104 N C -1.078 174.499 175.510 0.113 0.000 1.083 104 N CA 0.263 53.362 53.050 0.082 0.000 0.703 104 N CB -0.929 37.580 38.487 0.037 0.000 1.005 104 N HN 0.281 nan 8.380 nan 0.000 0.550 105 L N 0.453 121.778 121.223 0.170 0.000 2.341 105 L HA 0.551 4.897 4.340 0.010 0.000 0.254 105 L C 0.411 177.384 176.870 0.171 0.000 1.040 105 L CA -0.968 53.955 54.840 0.137 0.000 0.837 105 L CB 1.673 43.796 42.059 0.106 0.000 1.425 105 L HN -0.053 nan 8.230 nan 0.000 0.414 106 L N 0.992 122.244 121.223 0.048 0.000 2.467 106 L HA 0.200 4.546 4.340 0.010 0.000 0.270 106 L C -0.710 176.268 176.870 0.179 0.000 1.205 106 L CA 0.500 55.309 54.840 -0.052 0.000 0.828 106 L CB 0.473 42.212 42.059 -0.534 0.000 1.101 106 L HN 0.569 nan 8.230 nan 0.000 0.479 107 D N 0.092 120.596 120.400 0.172 0.000 2.655 107 D HA 0.221 4.867 4.640 0.010 0.000 0.229 107 D C -1.680 174.740 176.300 0.200 0.000 1.229 107 D CA -0.616 53.555 54.000 0.285 0.000 0.807 107 D CB 1.607 42.521 40.800 0.191 0.000 1.514 107 D HN 0.498 nan 8.370 nan 0.000 0.444 108 D N 1.506 121.990 120.400 0.139 0.000 2.198 108 D HA 0.496 5.142 4.640 0.010 0.000 0.245 108 D C 0.095 176.430 176.300 0.059 0.000 1.079 108 D CA -0.515 53.545 54.000 0.099 0.000 0.854 108 D CB 1.533 42.357 40.800 0.040 0.000 1.148 108 D HN 0.324 nan 8.370 nan 0.000 0.456 109 V N -1.524 118.479 119.914 0.148 0.000 3.182 109 V HA 0.882 5.008 4.120 0.010 0.000 0.308 109 V C 0.567 176.837 176.094 0.294 0.000 1.240 109 V CA -0.948 61.453 62.300 0.169 0.000 1.063 109 V CB 1.093 32.964 31.823 0.080 0.000 1.076 109 V HN 0.684 nan 8.190 nan 0.000 0.446 110 G N -1.218 107.768 108.800 0.311 0.000 2.606 110 G HA2 0.340 4.306 3.960 0.010 0.000 0.252 110 G HA3 0.340 4.306 3.960 0.010 0.000 0.252 110 G C 0.497 175.542 174.900 0.241 0.000 1.206 110 G CA 0.265 45.502 45.100 0.228 0.000 0.861 110 G HN 1.181 nan 8.290 nan 0.000 0.561 111 c N 0.956 119.639 118.600 0.139 0.000 2.673 111 c HA 0.283 4.859 4.570 0.010 0.000 0.274 111 c C 2.349 176.556 174.090 0.194 0.000 1.276 111 c CA -0.006 56.397 56.329 0.123 0.000 1.701 111 c CB -0.588 41.883 42.510 -0.065 0.000 1.836 111 c HN 0.867 nan 8.230 nan 0.000 0.596 112 G N 0.583 109.494 108.800 0.185 0.000 2.662 112 G HA2 0.334 4.300 3.960 0.010 0.000 0.212 112 G HA3 0.334 4.300 3.960 0.010 0.000 0.212 112 G C 0.877 175.894 174.900 0.196 0.000 1.141 112 G CA 0.610 45.800 45.100 0.151 0.000 0.797 112 G HN 0.582 nan 8.290 nan 0.000 0.531 113 G N 0.188 109.129 108.800 0.236 0.000 2.491 113 G HA2 0.490 4.456 3.960 0.010 0.000 0.242 113 G HA3 0.490 4.456 3.960 0.010 0.000 0.242 113 G C 0.092 175.132 174.900 0.234 0.000 1.266 113 G CA 0.347 45.545 45.100 0.164 0.000 0.844 113 G HN 0.507 nan 8.290 nan 0.000 0.571 114 A N 2.330 125.225 122.820 0.126 0.000 2.362 114 A HA 0.716 5.042 4.320 0.010 0.000 0.276 114 A C 0.631 178.215 177.584 0.000 0.000 1.153 114 A CA -0.301 51.809 52.037 0.122 0.000 0.813 114 A CB 0.482 19.514 19.000 0.054 0.000 1.081 114 A HN 0.758 nan 8.150 nan 0.000 0.507 115 R N 1.319 121.813 120.500 -0.009 0.000 2.799 115 R HA 0.456 4.802 4.340 0.010 0.000 0.270 115 R C -0.647 175.549 176.300 -0.173 0.000 1.010 115 R CA -1.057 54.878 56.100 -0.276 0.000 0.916 115 R CB 1.750 31.583 30.300 -0.779 0.000 1.228 115 R HN 0.807 nan 8.270 nan 0.000 0.469 116 R N 0.301 120.607 120.500 -0.324 0.000 2.774 116 R HA 0.294 4.640 4.340 0.010 0.000 0.269 116 R C -0.381 175.924 176.300 0.008 0.000 1.068 116 R CA -0.173 55.739 56.100 -0.314 0.000 1.180 116 R CB 0.541 30.318 30.300 -0.871 0.000 1.077 116 R HN 0.199 nan 8.270 nan 0.000 0.513 117 V N 3.100 123.091 119.914 0.127 0.000 2.628 117 V HA 0.472 4.598 4.120 0.010 0.000 0.306 117 V C -0.108 176.159 176.094 0.288 0.000 1.045 117 V CA -0.711 61.725 62.300 0.226 0.000 0.905 117 V CB 1.911 33.723 31.823 -0.017 0.000 0.997 117 V HN 0.554 nan 8.190 nan 0.000 0.436 118 I N 2.892 123.590 120.570 0.215 0.000 2.447 118 I HA 0.506 4.683 4.170 0.010 0.000 0.287 118 I C -0.695 175.403 176.117 -0.031 0.000 1.023 118 I CA -0.158 61.133 61.300 -0.015 0.000 1.083 118 I CB 1.730 39.668 38.000 -0.103 0.000 1.245 118 I HN 0.546 nan 8.210 nan 0.000 0.434 119 c N 4.294 122.843 118.600 -0.085 0.000 2.454 119 c HA 0.694 5.270 4.570 0.010 0.000 0.336 119 c C 0.064 174.077 174.090 -0.129 0.000 1.189 119 c CA -0.543 55.757 56.329 -0.049 0.000 1.877 119 c CB 1.427 43.947 42.510 0.017 0.000 2.348 119 c HN 0.858 nan 8.230 nan 0.000 0.508 120 E N 0.867 121.019 120.200 -0.081 0.000 2.336 120 E HA 0.684 5.040 4.350 0.010 0.000 0.267 120 E C -1.411 175.200 176.600 0.018 0.000 0.906 120 E CA -0.847 55.515 56.400 -0.063 0.000 0.781 120 E CB 1.850 31.483 29.700 -0.111 0.000 1.261 120 E HN 0.651 nan 8.360 nan 0.000 0.436 121 K N 1.735 122.185 120.400 0.084 0.000 2.652 121 K HA 0.141 4.467 4.320 0.010 0.000 0.249 121 K C -1.294 175.357 176.600 0.085 0.000 0.986 121 K CA -0.443 55.880 56.287 0.060 0.000 0.867 121 K CB 1.918 34.423 32.500 0.010 0.000 1.201 121 K HN 0.672 nan 8.250 nan 0.000 0.450 122 E N 4.346 124.559 120.200 0.022 0.000 2.373 122 E HA 0.144 4.500 4.350 0.010 0.000 0.267 122 E C -1.026 175.462 176.600 -0.187 0.000 1.032 122 E CA -0.243 56.029 56.400 -0.213 0.000 0.889 122 E CB 0.671 30.226 29.700 -0.242 0.000 0.984 122 E HN 0.457 nan 8.360 nan 0.000 0.425 123 L N 3.404 124.469 121.223 -0.264 0.000 2.325 123 L HA 0.447 4.793 4.340 0.010 0.000 0.281 123 L C 0.120 176.894 176.870 -0.159 0.000 1.004 123 L CA -0.416 54.328 54.840 -0.160 0.000 0.823 123 L CB 1.474 43.462 42.059 -0.119 0.000 1.236 123 L HN 0.712 nan 8.230 nan 0.000 0.415 124 D N 0.000 120.334 120.400 -0.111 0.000 6.856 124 D HA 0.000 4.646 4.640 0.010 0.000 0.175 124 D CA 0.000 53.945 54.000 -0.092 0.000 0.868 124 D CB 0.000 nan 40.800 nan 0.000 0.688 124 D HN 0.000 nan 8.370 nan 0.000 0.683