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 3cxg_1_B DATA FIRST_RESID 9 DATA SEQUENCE SGRENLYFQG QSIYIELKNT GSLNQVFSSX QNSSIVIKFG AVWCKPCNKI DATA SEQUENCE KEYFKNQLNY YYVTLVDIDV DIHPKLNDQH NIKALPTFEF YFNLNNEWVL DATA SEQUENCE VHTVEGANQN DIEKAFQKYC LEK 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 9 S HA 0.000 nan 4.470 nan 0.000 0.327 9 S C 0.000 174.602 174.600 0.004 0.000 1.055 9 S CA 0.000 58.202 58.200 0.003 0.000 1.107 9 S CB 0.000 63.202 63.200 0.003 0.000 0.593 10 G N 0.299 109.100 108.800 0.002 0.000 2.506 10 G HA2 0.756 4.718 3.960 0.003 0.000 0.292 10 G HA3 0.756 4.718 3.960 0.003 0.000 0.292 10 G C -1.724 173.176 174.900 -0.000 0.000 1.425 10 G CA -0.519 44.583 45.100 0.003 0.000 0.788 10 G HN 0.797 nan 8.290 nan 0.000 0.490 11 R N 0.009 120.508 120.500 -0.001 0.000 2.651 11 R HA 0.589 4.931 4.340 0.003 0.000 0.278 11 R C -1.448 174.845 176.300 -0.012 0.000 1.010 11 R CA -0.632 55.464 56.100 -0.006 0.000 0.896 11 R CB 1.993 32.291 30.300 -0.003 0.000 1.211 11 R HN 0.494 nan 8.270 nan 0.000 0.456 12 E N 2.248 122.434 120.200 -0.023 0.000 2.340 12 E HA 0.331 4.683 4.350 0.003 0.000 0.273 12 E C -1.227 175.343 176.600 -0.049 0.000 0.891 12 E CA -1.004 55.373 56.400 -0.038 0.000 0.757 12 E CB 2.209 31.873 29.700 -0.059 0.000 1.231 12 E HN 0.509 nan 8.360 nan 0.000 0.439 13 N N 2.001 120.667 118.700 -0.057 0.000 2.446 13 N HA 0.357 5.098 4.740 0.003 0.000 0.265 13 N C -0.823 174.593 175.510 -0.156 0.000 0.975 13 N CA -0.579 52.407 53.050 -0.107 0.000 0.928 13 N CB 1.415 39.854 38.487 -0.081 0.000 1.160 13 N HN 0.156 nan 8.380 nan 0.000 0.495 14 L N 2.542 123.632 121.223 -0.222 0.000 2.322 14 L HA 0.443 4.785 4.340 0.003 0.000 0.279 14 L C -0.615 176.042 176.870 -0.356 0.000 1.036 14 L CA -0.572 54.098 54.840 -0.283 0.000 0.807 14 L CB 0.527 42.343 42.059 -0.405 0.000 1.226 14 L HN 0.393 nan 8.230 nan 0.000 0.433 15 Y N 2.569 122.777 120.300 -0.154 0.000 2.328 15 Y HA 0.532 5.084 4.550 0.004 0.000 0.337 15 Y C -0.540 175.293 175.900 -0.112 0.000 0.966 15 Y CA -0.342 57.749 58.100 -0.015 0.000 1.136 15 Y CB 1.149 39.656 38.460 0.079 0.000 1.170 15 Y HN 0.313 nan 8.280 nan 0.000 0.470 16 F N 2.002 122.015 119.950 0.104 0.000 2.443 16 F HA 0.442 4.971 4.527 0.004 0.000 0.335 16 F C -0.032 175.792 175.800 0.041 0.000 1.104 16 F CA -0.846 57.189 58.000 0.058 0.000 1.013 16 F CB 1.762 40.775 39.000 0.021 0.000 1.136 16 F HN 0.296 nan 8.300 nan 0.000 0.470 17 Q N 2.572 122.487 119.800 0.191 0.000 2.394 17 Q HA 0.529 4.871 4.340 0.003 0.000 0.261 17 Q C 0.272 176.329 176.000 0.095 0.000 1.023 17 Q CA 0.078 55.933 55.803 0.087 0.000 0.720 17 Q CB 1.175 29.902 28.738 -0.018 0.000 1.241 17 Q HN 0.885 nan 8.270 nan 0.000 0.483 18 G N 3.394 112.254 108.800 0.100 0.000 2.622 18 G HA2 -0.456 3.506 3.960 0.003 0.000 0.307 18 G HA3 -0.456 3.506 3.960 0.003 0.000 0.307 18 G C 0.555 175.573 174.900 0.198 0.000 1.226 18 G CA 0.784 45.952 45.100 0.113 0.000 0.997 18 G HN 0.787 nan 8.290 nan 0.000 0.551 19 Q N -0.163 119.769 119.800 0.219 0.000 2.425 19 Q HA 0.459 4.801 4.340 0.003 0.000 0.204 19 Q C 1.148 177.304 176.000 0.260 0.000 0.933 19 Q CA 1.018 56.979 55.803 0.262 0.000 0.939 19 Q CB 0.162 29.023 28.738 0.205 0.000 1.044 19 Q HN 0.426 nan 8.270 nan 0.000 0.513 20 S N 0.913 116.738 115.700 0.208 0.000 2.580 20 S HA 0.423 4.895 4.470 0.003 0.000 0.274 20 S C -0.223 174.407 174.600 0.050 0.000 1.329 20 S CA -0.390 57.885 58.200 0.125 0.000 1.036 20 S CB 0.628 63.875 63.200 0.079 0.000 0.919 20 S HN 0.284 nan 8.310 nan 0.000 0.515 21 I N 2.348 122.889 120.570 -0.048 0.000 2.545 21 I HA 0.381 4.553 4.170 0.003 0.000 0.292 21 I C -1.243 174.826 176.117 -0.080 0.000 1.040 21 I CA -0.780 60.397 61.300 -0.204 0.000 1.068 21 I CB 1.763 39.542 38.000 -0.369 0.000 1.251 21 I HN 0.607 nan 8.210 nan 0.000 0.424 22 Y N 6.899 127.092 120.300 -0.178 0.000 2.409 22 Y HA 0.762 5.314 4.550 0.002 0.000 0.343 22 Y C -1.259 174.614 175.900 -0.046 0.000 0.973 22 Y CA -0.781 57.243 58.100 -0.127 0.000 1.064 22 Y CB 1.341 39.719 38.460 -0.138 0.000 1.207 22 Y HN 0.359 nan 8.280 nan 0.000 0.452 23 I N 5.397 125.548 120.570 -0.699 0.000 2.569 23 I HA 0.284 4.456 4.170 0.003 0.000 0.290 23 I C -1.101 174.577 176.117 -0.732 0.000 1.088 23 I CA -0.825 60.163 61.300 -0.521 0.000 1.047 23 I CB 2.282 40.094 38.000 -0.313 0.000 1.237 23 I HN 0.563 nan 8.210 nan 0.000 0.421 24 E N 5.523 125.433 120.200 -0.482 0.000 2.089 24 E HA 0.271 4.623 4.350 0.003 0.000 0.284 24 E C -0.796 175.711 176.600 -0.156 0.000 1.023 24 E CA -0.857 55.375 56.400 -0.279 0.000 0.819 24 E CB 1.688 31.340 29.700 -0.081 0.000 1.076 24 E HN 0.290 nan 8.360 nan 0.000 0.396 25 L N 3.986 125.101 121.223 -0.179 0.000 2.462 25 L HA -0.024 4.318 4.340 0.003 0.000 0.272 25 L C 0.804 177.711 176.870 0.061 0.000 1.166 25 L CA 0.903 55.650 54.840 -0.156 0.000 0.880 25 L CB 0.384 42.221 42.059 -0.371 0.000 1.142 25 L HN 0.456 nan 8.230 nan 0.000 0.473 26 K N 2.800 123.233 120.400 0.056 0.000 2.244 26 K HA 0.216 4.537 4.320 0.003 0.000 0.200 26 K C -0.160 176.559 176.600 0.198 0.000 1.052 26 K CA 0.346 56.700 56.287 0.111 0.000 0.980 26 K CB 0.340 32.864 32.500 0.039 0.000 0.838 26 K HN 0.608 nan 8.250 nan 0.000 0.481 27 N N 0.594 119.399 118.700 0.174 0.000 2.399 27 N HA 0.096 4.838 4.740 0.003 0.000 0.284 27 N C -0.085 175.506 175.510 0.134 0.000 1.025 27 N CA -0.114 53.037 53.050 0.168 0.000 0.885 27 N CB 2.062 40.582 38.487 0.055 0.000 1.339 27 N HN -0.161 nan 8.380 nan 0.000 0.487 28 T N 1.482 116.181 114.554 0.242 0.000 2.685 28 T HA -0.172 4.180 4.350 0.003 0.000 0.268 28 T C 1.783 176.471 174.700 -0.020 0.000 1.034 28 T CA 2.061 64.215 62.100 0.090 0.000 1.149 28 T CB -0.209 68.778 68.868 0.198 0.000 0.860 28 T HN 0.738 nan 8.240 nan 0.000 0.449 29 G N 0.200 109.005 108.800 0.008 0.000 2.559 29 G HA2 -0.097 3.865 3.960 0.003 0.000 0.216 29 G HA3 -0.097 3.865 3.960 0.003 0.000 0.216 29 G C 1.712 176.595 174.900 -0.028 0.000 1.126 29 G CA 0.741 45.835 45.100 -0.010 0.000 0.778 29 G HN 0.496 nan 8.290 nan 0.000 0.543 30 S N 0.016 115.692 115.700 -0.041 0.000 2.453 30 S HA -0.024 4.447 4.470 0.003 0.000 0.231 30 S C 2.063 176.621 174.600 -0.070 0.000 1.005 30 S CA 0.378 58.546 58.200 -0.052 0.000 0.949 30 S CB -0.055 63.109 63.200 -0.061 0.000 0.774 30 S HN 0.287 nan 8.310 nan 0.000 0.510 31 L N 2.865 124.029 121.223 -0.099 0.000 2.012 31 L HA -0.099 4.243 4.340 0.003 0.000 0.210 31 L C 1.744 178.606 176.870 -0.012 0.000 1.073 31 L CA 1.702 56.489 54.840 -0.089 0.000 0.748 31 L CB -0.849 41.111 42.059 -0.166 0.000 0.891 31 L HN 0.125 nan 8.230 nan 0.000 0.431 32 N N -0.565 118.101 118.700 -0.058 0.000 2.094 32 N HA -0.203 4.539 4.740 0.003 0.000 0.191 32 N C 1.814 177.339 175.510 0.026 0.000 1.023 32 N CA 1.253 54.279 53.050 -0.040 0.000 0.857 32 N CB -0.281 38.183 38.487 -0.039 0.000 1.013 32 N HN 0.422 nan 8.380 nan 0.000 0.426 33 Q N 0.366 120.171 119.800 0.007 0.000 2.079 33 Q HA 0.012 4.354 4.340 0.003 0.000 0.200 33 Q C 2.292 178.293 176.000 0.001 0.000 0.974 33 Q CA 0.516 56.325 55.803 0.011 0.000 0.840 33 Q CB -0.759 27.975 28.738 -0.007 0.000 0.898 33 Q HN 0.210 nan 8.270 nan 0.000 0.430 34 V N 0.429 120.324 119.914 -0.032 0.000 2.332 34 V HA -0.237 3.885 4.120 0.003 0.000 0.248 34 V C 1.933 177.904 176.094 -0.206 0.000 1.055 34 V CA 1.646 63.870 62.300 -0.126 0.000 1.038 34 V CB -0.646 31.065 31.823 -0.187 0.000 0.651 34 V HN 0.188 nan 8.190 nan 0.000 0.450 35 F N 0.903 120.672 119.950 -0.301 0.000 2.502 35 F HA -0.090 4.438 4.527 0.003 0.000 0.298 35 F C 2.625 178.435 175.800 0.017 0.000 1.111 35 F CA 1.209 58.946 58.000 -0.439 0.000 1.445 35 F CB -0.562 38.024 39.000 -0.691 0.000 1.081 35 F HN 0.269 nan 8.300 nan 0.000 0.558 36 S N -1.938 113.870 115.700 0.179 0.000 2.481 36 S HA -0.049 4.423 4.470 0.003 0.000 0.231 36 S C 1.304 176.001 174.600 0.162 0.000 0.996 36 S CA 0.491 58.801 58.200 0.184 0.000 0.942 36 S CB -0.394 62.870 63.200 0.107 0.000 0.768 36 S HN 0.179 nan 8.310 nan 0.000 0.520 40 N N 0.696 119.433 118.700 0.061 0.000 2.408 40 N HA 0.284 5.026 4.740 0.003 0.000 0.280 40 N C -0.269 175.263 175.510 0.038 0.000 1.002 40 N CA 0.253 53.337 53.050 0.057 0.000 0.907 40 N CB 1.905 40.440 38.487 0.080 0.000 1.161 40 N HN 0.125 nan 8.380 nan 0.000 0.488 41 S N 0.233 115.863 115.700 -0.117 0.000 2.428 41 S HA -0.071 4.401 4.470 0.003 0.000 0.230 41 S C 0.976 175.286 174.600 -0.483 0.000 1.014 41 S CA 0.536 58.477 58.200 -0.432 0.000 0.957 41 S CB 0.113 62.892 63.200 -0.702 0.000 0.784 41 S HN 0.570 nan 8.310 nan 0.000 0.499 42 S N 0.809 116.407 115.700 -0.170 0.000 2.433 42 S HA 0.619 5.091 4.470 0.003 0.000 0.310 42 S C -0.699 173.964 174.600 0.105 0.000 1.097 42 S CA -0.744 57.501 58.200 0.075 0.000 1.103 42 S CB 0.201 63.565 63.200 0.274 0.000 0.992 42 S HN 0.214 nan 8.310 nan 0.000 0.469 43 I N 4.849 125.470 120.570 0.084 0.000 2.433 43 I HA 0.463 4.635 4.170 0.003 0.000 0.292 43 I C -0.937 175.220 176.117 0.067 0.000 1.001 43 I CA -0.930 60.294 61.300 -0.127 0.000 1.119 43 I CB 2.139 39.700 38.000 -0.732 0.000 1.289 43 I HN 0.325 nan 8.210 nan 0.000 0.438 44 V N 7.035 126.957 119.914 0.013 0.000 2.448 44 V HA 0.498 4.620 4.120 0.003 0.000 0.295 44 V C -0.038 176.133 176.094 0.129 0.000 1.025 44 V CA -0.526 61.748 62.300 -0.045 0.000 0.859 44 V CB 1.907 33.553 31.823 -0.294 0.000 0.988 44 V HN 0.469 nan 8.190 nan 0.000 0.431 45 I N 4.174 124.783 120.570 0.066 0.000 2.412 45 I HA 0.526 4.698 4.170 0.003 0.000 0.296 45 I C -0.115 175.814 176.117 -0.314 0.000 0.987 45 I CA -0.663 60.572 61.300 -0.109 0.000 1.180 45 I CB 1.842 39.714 38.000 -0.212 0.000 1.340 45 I HN 0.562 nan 8.210 nan 0.000 0.455 46 K N 6.517 126.527 120.400 -0.651 0.000 2.307 46 K HA 0.486 4.808 4.320 0.003 0.000 0.263 46 K C -1.627 174.518 176.600 -0.758 0.000 0.973 46 K CA -0.448 55.232 56.287 -1.011 0.000 0.846 46 K CB 1.045 32.540 32.500 -1.674 0.000 1.100 46 K HN 0.350 nan 8.250 nan 0.000 0.438 47 F N 2.515 122.148 119.950 -0.527 0.000 2.405 47 F HA 0.482 5.011 4.527 0.002 0.000 0.355 47 F C 1.000 176.574 175.800 -0.377 0.000 1.121 47 F CA -0.037 57.752 58.000 -0.352 0.000 1.112 47 F CB 1.900 40.750 39.000 -0.251 0.000 1.126 47 F HN 0.709 nan 8.300 nan 0.000 0.481 48 G N 0.990 109.679 108.800 -0.184 0.000 2.870 48 G HA2 0.834 4.796 3.960 0.003 0.000 0.299 48 G HA3 0.834 4.796 3.960 0.003 0.000 0.299 48 G C -2.061 172.680 174.900 -0.265 0.000 1.324 48 G CA -0.773 44.178 45.100 -0.248 0.000 0.808 48 G HN 0.825 nan 8.290 nan 0.000 0.535 49 A N -1.416 121.143 122.820 -0.435 0.000 2.549 49 A HA 0.646 4.968 4.320 0.003 0.000 0.297 49 A C 0.775 178.016 177.584 -0.571 0.000 1.061 49 A CA -0.143 51.550 52.037 -0.573 0.000 0.690 49 A CB 1.320 19.642 19.000 -1.130 0.000 1.287 49 A HN 1.197 nan 8.150 nan 0.000 0.402 50 V N 1.226 120.937 119.914 -0.339 0.000 2.392 50 V HA -0.211 3.911 4.120 0.003 0.000 0.249 50 V C 2.094 178.116 176.094 -0.119 0.000 1.059 50 V CA 2.658 64.871 62.300 -0.145 0.000 1.051 50 V CB -0.804 31.022 31.823 0.006 0.000 0.658 50 V HN 0.979 nan 8.190 nan 0.000 0.455 51 W N -1.295 120.009 121.300 0.006 0.000 3.003 51 W HA 0.202 4.863 4.660 0.002 0.000 0.257 51 W C 1.133 177.657 176.519 0.009 0.000 1.308 51 W CA -0.370 56.979 57.345 0.007 0.000 1.529 51 W CB -1.071 28.391 29.460 0.004 0.000 1.115 51 W HN 0.356 nan 8.180 nan 0.000 0.659 52 C N 5.318 124.302 119.300 -0.525 0.000 2.464 52 C HA 0.184 4.646 4.460 0.003 0.000 0.370 52 C C 2.148 177.053 174.990 -0.142 0.000 1.267 52 C CA -0.189 58.566 59.018 -0.439 0.000 1.781 52 C CB 0.013 27.252 27.740 -0.836 0.000 2.431 52 C HN 0.472 nan 8.230 nan 0.000 0.556 53 K N 6.379 126.780 120.400 0.002 0.000 2.001 53 K HA -0.028 4.294 4.320 0.003 0.000 0.208 53 K C -0.661 175.939 176.600 -0.001 0.000 1.048 53 K CA 1.769 58.067 56.287 0.017 0.000 0.932 53 K CB -0.624 31.910 32.500 0.056 0.000 0.715 53 K HN 0.639 nan 8.250 nan 0.000 0.437 54 P HA -0.090 nan 4.420 nan 0.000 0.220 54 P C 1.089 178.391 177.300 0.004 0.000 1.148 54 P CA 1.077 64.187 63.100 0.016 0.000 0.803 54 P CB -0.160 31.558 31.700 0.031 0.000 0.782 55 C N -0.126 119.134 119.300 -0.067 0.000 2.429 55 C HA -0.046 4.416 4.460 0.003 0.000 0.277 55 C C 2.648 177.611 174.990 -0.044 0.000 1.262 55 C CA 0.658 59.617 59.018 -0.099 0.000 1.733 55 C CB -1.972 25.634 27.740 -0.223 0.000 2.010 55 C HN 0.335 nan 8.230 nan 0.000 0.483 56 N N 0.829 119.503 118.700 -0.043 0.000 2.270 56 N HA -0.080 4.662 4.740 0.003 0.000 0.181 56 N C 1.665 177.196 175.510 0.034 0.000 1.016 56 N CA 0.860 53.906 53.050 -0.006 0.000 0.870 56 N CB -0.241 38.239 38.487 -0.011 0.000 0.979 56 N HN 0.629 nan 8.380 nan 0.000 0.431 57 K N 0.777 121.200 120.400 0.039 0.000 2.280 57 K HA -0.089 4.233 4.320 0.003 0.000 0.202 57 K C 1.241 177.896 176.600 0.091 0.000 1.047 57 K CA 0.892 57.211 56.287 0.054 0.000 0.942 57 K CB 0.040 32.563 32.500 0.039 0.000 0.739 57 K HN 0.303 nan 8.250 nan 0.000 0.457 58 I N -1.955 118.702 120.570 0.146 0.000 4.081 58 I HA 0.038 4.209 4.170 0.003 0.000 0.333 58 I C 1.486 177.802 176.117 0.332 0.000 1.413 58 I CA -0.338 61.124 61.300 0.269 0.000 1.110 58 I CB 0.252 38.481 38.000 0.382 0.000 1.082 58 I HN -0.126 nan 8.210 nan 0.000 0.402 59 K N 1.442 121.961 120.400 0.198 0.000 2.063 59 K HA -0.206 4.115 4.320 0.003 0.000 0.208 59 K C 1.745 178.449 176.600 0.174 0.000 1.048 59 K CA 2.042 58.438 56.287 0.183 0.000 0.928 59 K CB -0.197 32.356 32.500 0.090 0.000 0.713 59 K HN 0.328 nan 8.250 nan 0.000 0.442 60 E N 0.664 120.938 120.200 0.123 0.000 2.076 60 E HA -0.161 4.191 4.350 0.003 0.000 0.190 60 E C 1.948 178.588 176.600 0.066 0.000 0.979 60 E CA 0.843 57.267 56.400 0.040 0.000 0.807 60 E CB -0.414 29.305 29.700 0.031 0.000 0.761 60 E HN 0.496 nan 8.360 nan 0.000 0.454 61 Y N -0.115 120.219 120.300 0.057 0.000 2.128 61 Y HA -0.251 4.301 4.550 0.004 0.000 0.284 61 Y C 1.935 177.882 175.900 0.077 0.000 1.154 61 Y CA 2.016 60.148 58.100 0.052 0.000 1.149 61 Y CB -0.642 37.854 38.460 0.060 0.000 0.976 61 Y HN 0.173 nan 8.280 nan 0.000 0.505 62 F N 1.800 121.690 119.950 -0.101 0.000 2.075 62 F HA -0.184 4.346 4.527 0.005 0.000 0.297 62 F C 2.583 178.275 175.800 -0.181 0.000 1.113 62 F CA 2.474 60.403 58.000 -0.118 0.000 1.218 62 F CB -0.678 38.488 39.000 0.277 0.000 0.984 62 F HN 0.133 nan 8.300 nan 0.000 0.472 63 K N 0.015 120.247 120.400 -0.280 0.000 2.148 63 K HA -0.174 4.148 4.320 0.003 0.000 0.204 63 K C 1.416 177.688 176.600 -0.547 0.000 1.050 63 K CA 1.641 57.491 56.287 -0.728 0.000 0.942 63 K CB -0.322 31.493 32.500 -1.142 0.000 0.724 63 K HN 0.210 nan 8.250 nan 0.000 0.446 64 N N 1.117 119.600 118.700 -0.362 0.000 2.571 64 N HA -0.071 4.671 4.740 0.003 0.000 0.189 64 N C 1.020 176.403 175.510 -0.212 0.000 1.154 64 N CA 0.475 53.376 53.050 -0.247 0.000 0.907 64 N CB 0.193 38.627 38.487 -0.088 0.000 0.977 64 N HN 0.334 nan 8.380 nan 0.000 0.449 65 Q N 0.249 119.850 119.800 -0.332 0.000 2.364 65 Q HA -0.023 4.319 4.340 0.003 0.000 0.207 65 Q C 1.509 177.454 176.000 -0.092 0.000 0.970 65 Q CA 0.552 56.213 55.803 -0.236 0.000 0.888 65 Q CB -0.114 28.216 28.738 -0.681 0.000 0.951 65 Q HN 0.424 nan 8.270 nan 0.000 0.469 66 L N -1.940 119.175 121.223 -0.181 0.000 2.465 66 L HA -0.006 4.335 4.340 0.003 0.000 0.224 66 L C 1.095 177.841 176.870 -0.206 0.000 1.145 66 L CA 1.161 55.929 54.840 -0.119 0.000 0.834 66 L CB -1.189 40.815 42.059 -0.093 0.000 0.944 66 L HN -0.017 nan 8.230 nan 0.000 0.451 67 N N -1.274 117.191 118.700 -0.393 0.000 2.409 67 N HA -0.061 4.681 4.740 0.003 0.000 0.179 67 N C 0.838 175.885 175.510 -0.770 0.000 1.032 67 N CA 0.957 53.603 53.050 -0.673 0.000 0.898 67 N CB -0.106 37.749 38.487 -1.054 0.000 0.971 67 N HN 0.403 nan 8.380 nan 0.000 0.441 68 Y N -1.975 118.211 120.300 -0.191 0.000 2.430 68 Y HA 0.319 4.871 4.550 0.003 0.000 0.254 68 Y C -0.514 175.026 175.900 -0.600 0.000 1.088 68 Y CA -0.430 57.463 58.100 -0.345 0.000 1.267 68 Y CB 0.368 38.645 38.460 -0.304 0.000 1.204 68 Y HN -0.107 nan 8.280 nan 0.000 0.515 69 Y N -1.888 118.383 120.300 -0.048 0.000 2.545 69 Y HA 0.437 4.989 4.550 0.003 0.000 0.348 69 Y C -1.155 174.692 175.900 -0.088 0.000 1.002 69 Y CA -2.149 55.951 58.100 0.001 0.000 1.039 69 Y CB 0.948 39.547 38.460 0.232 0.000 1.271 69 Y HN -0.211 nan 8.280 nan 0.000 0.467 70 Y N 1.981 122.434 120.300 0.255 0.000 2.584 70 Y HA 0.465 5.017 4.550 0.003 0.000 0.351 70 Y C 0.032 176.065 175.900 0.222 0.000 1.030 70 Y CA -0.225 57.989 58.100 0.189 0.000 1.332 70 Y CB 0.336 38.885 38.460 0.148 0.000 1.148 70 Y HN 0.314 nan 8.280 nan 0.000 0.528 71 V N 2.586 122.671 119.914 0.286 0.000 3.167 71 V HA 0.456 4.578 4.120 0.003 0.000 0.293 71 V C -0.904 175.244 176.094 0.089 0.000 1.379 71 V CA -0.583 61.844 62.300 0.211 0.000 1.019 71 V CB 2.801 34.793 31.823 0.282 0.000 1.115 71 V HN 0.616 nan 8.190 nan 0.000 0.442 72 T N 6.781 121.340 114.554 0.008 0.000 2.756 72 T HA 0.634 4.986 4.350 0.003 0.000 0.290 72 T C -0.569 174.072 174.700 -0.099 0.000 0.985 72 T CA -0.119 61.927 62.100 -0.090 0.000 0.955 72 T CB 0.614 69.372 68.868 -0.184 0.000 0.930 72 T HN 0.490 nan 8.240 nan 0.000 0.451 73 L N 3.777 124.947 121.223 -0.088 0.000 2.296 73 L HA 0.670 5.012 4.340 0.003 0.000 0.286 73 L C -0.466 176.357 176.870 -0.078 0.000 1.023 73 L CA -0.994 53.813 54.840 -0.056 0.000 0.812 73 L CB 1.476 43.396 42.059 -0.233 0.000 1.223 73 L HN 0.307 nan 8.230 nan 0.000 0.421 74 V N 1.786 121.705 119.914 0.008 0.000 2.448 74 V HA 0.330 4.452 4.120 0.003 0.000 0.295 74 V C -0.570 175.459 176.094 -0.109 0.000 1.025 74 V CA -0.600 61.602 62.300 -0.164 0.000 0.859 74 V CB 1.952 33.634 31.823 -0.235 0.000 0.988 74 V HN 0.632 nan 8.190 nan 0.000 0.431 75 D N 4.728 125.000 120.400 -0.213 0.000 2.329 75 D HA 0.503 5.145 4.640 0.003 0.000 0.232 75 D C -0.805 175.318 176.300 -0.296 0.000 1.088 75 D CA -0.170 53.717 54.000 -0.189 0.000 0.835 75 D CB 1.468 42.220 40.800 -0.081 0.000 1.078 75 D HN 0.427 nan 8.370 nan 0.000 0.495 76 I N 2.813 123.142 120.570 -0.403 0.000 2.382 76 I HA 0.103 4.275 4.170 0.003 0.000 0.285 76 I C 0.121 176.142 176.117 -0.161 0.000 1.007 76 I CA -0.887 60.202 61.300 -0.351 0.000 1.142 76 I CB 1.778 39.369 38.000 -0.681 0.000 1.289 76 I HN 0.148 nan 8.210 nan 0.000 0.453 77 D N 5.981 126.379 120.400 -0.004 0.000 2.339 77 D HA 0.044 4.686 4.640 0.003 0.000 0.256 77 D C 1.163 177.510 176.300 0.079 0.000 1.214 77 D CA -0.127 53.875 54.000 0.003 0.000 0.877 77 D CB 1.809 42.613 40.800 0.006 0.000 1.111 77 D HN 0.435 nan 8.370 nan 0.000 0.478 78 V N 1.335 121.290 119.914 0.068 0.000 3.141 78 V HA -0.057 4.065 4.120 0.003 0.000 0.265 78 V C 1.077 177.233 176.094 0.104 0.000 1.126 78 V CA 1.024 63.402 62.300 0.131 0.000 1.141 78 V CB -0.100 31.802 31.823 0.132 0.000 0.743 78 V HN 0.336 nan 8.190 nan 0.000 0.492 79 D N 0.389 120.838 120.400 0.083 0.000 2.333 79 D HA 0.209 4.850 4.640 0.003 0.000 0.208 79 D C 1.992 178.288 176.300 -0.008 0.000 0.984 79 D CA 0.862 54.910 54.000 0.080 0.000 0.873 79 D CB 0.434 41.324 40.800 0.150 0.000 0.935 79 D HN 0.507 nan 8.370 nan 0.000 0.521 80 I N 0.118 120.638 120.570 -0.083 0.000 2.703 80 I HA -0.096 4.076 4.170 0.003 0.000 0.259 80 I C 0.565 176.406 176.117 -0.461 0.000 1.151 80 I CA 0.765 61.888 61.300 -0.295 0.000 1.470 80 I CB 0.180 37.931 38.000 -0.414 0.000 1.112 80 I HN -0.035 nan 8.210 nan 0.000 0.437 81 H N 1.531 120.607 119.070 0.009 0.000 2.355 81 H HA 0.231 4.789 4.556 0.003 0.000 0.232 81 H C -1.735 173.617 175.328 0.039 0.000 1.422 81 H CA -1.477 54.578 56.048 0.011 0.000 1.261 81 H CB 0.180 29.934 29.762 -0.014 0.000 1.595 81 H HN 0.181 nan 8.280 nan 0.000 0.529 82 P HA -0.134 nan 4.420 nan 0.000 0.220 82 P C 1.214 178.561 177.300 0.079 0.000 1.148 82 P CA 0.873 64.020 63.100 0.077 0.000 0.803 82 P CB 0.613 32.340 31.700 0.045 0.000 0.782 83 K N -0.018 120.430 120.400 0.081 0.000 2.026 83 K HA -0.074 4.247 4.320 0.003 0.000 0.208 83 K C 2.396 179.056 176.600 0.101 0.000 1.048 83 K CA 1.190 57.522 56.287 0.075 0.000 0.929 83 K CB -0.678 31.862 32.500 0.066 0.000 0.713 83 K HN 0.160 nan 8.250 nan 0.000 0.439 84 L N 0.958 122.261 121.223 0.133 0.000 2.046 84 L HA -0.202 4.140 4.340 0.003 0.000 0.208 84 L C 2.349 179.311 176.870 0.153 0.000 1.077 84 L CA 1.253 56.190 54.840 0.163 0.000 0.747 84 L CB -0.642 41.481 42.059 0.107 0.000 0.896 84 L HN 0.288 nan 8.230 nan 0.000 0.432 85 N N 0.201 118.981 118.700 0.133 0.000 2.060 85 N HA -0.248 4.494 4.740 0.003 0.000 0.195 85 N C 1.447 176.937 175.510 -0.034 0.000 1.028 85 N CA 2.032 55.084 53.050 0.004 0.000 0.861 85 N CB 0.041 38.561 38.487 0.054 0.000 1.029 85 N HN 0.228 nan 8.380 nan 0.000 0.428 86 D N -0.289 120.124 120.400 0.021 0.000 2.137 86 D HA -0.080 4.561 4.640 0.003 0.000 0.202 86 D C 1.924 178.231 176.300 0.010 0.000 0.970 86 D CA 0.779 54.783 54.000 0.007 0.000 0.837 86 D CB -0.403 40.407 40.800 0.017 0.000 0.981 86 D HN 0.450 nan 8.370 nan 0.000 0.475 87 Q N -0.322 119.511 119.800 0.056 0.000 2.124 87 Q HA -0.112 4.230 4.340 0.003 0.000 0.202 87 Q C 1.418 177.411 176.000 -0.012 0.000 0.977 87 Q CA 0.943 56.775 55.803 0.047 0.000 0.850 87 Q CB -0.032 28.767 28.738 0.101 0.000 0.901 87 Q HN 0.545 nan 8.270 nan 0.000 0.429 88 H N 0.114 119.121 119.070 -0.106 0.000 2.533 88 H HA 0.093 4.650 4.556 0.003 0.000 0.271 88 H C -0.051 175.141 175.328 -0.226 0.000 1.000 88 H CA -0.193 55.749 56.048 -0.176 0.000 1.149 88 H CB 0.357 29.921 29.762 -0.330 0.000 1.375 88 H HN 0.267 nan 8.280 nan 0.000 0.582 89 N N 1.165 119.812 118.700 -0.088 0.000 2.714 89 N HA -0.173 4.569 4.740 0.003 0.000 0.252 89 N C -0.396 175.032 175.510 -0.137 0.000 1.014 89 N CA 0.419 53.411 53.050 -0.097 0.000 0.735 89 N CB -1.124 37.315 38.487 -0.080 0.000 0.924 89 N HN 0.315 nan 8.380 nan 0.000 0.540 90 I N 0.609 121.059 120.570 -0.200 0.000 2.556 90 I HA 0.004 4.176 4.170 0.003 0.000 0.284 90 I C 1.602 177.650 176.117 -0.115 0.000 1.114 90 I CA 0.402 61.561 61.300 -0.235 0.000 1.418 90 I CB 1.031 38.810 38.000 -0.369 0.000 1.394 90 I HN -0.004 nan 8.210 nan 0.000 0.552 91 K N 4.245 124.594 120.400 -0.086 0.000 2.412 91 K HA 0.471 4.792 4.320 0.003 0.000 0.202 91 K C 0.043 176.636 176.600 -0.012 0.000 1.102 91 K CA 0.159 56.423 56.287 -0.038 0.000 1.027 91 K CB 1.230 33.710 32.500 -0.034 0.000 0.931 91 K HN 0.673 nan 8.250 nan 0.000 0.557 92 A N 0.741 123.550 122.820 -0.019 0.000 2.612 92 A HA 0.738 5.059 4.320 0.003 0.000 0.293 92 A C -1.664 175.911 177.584 -0.014 0.000 1.075 92 A CA -0.678 51.363 52.037 0.006 0.000 0.680 92 A CB 1.141 20.150 19.000 0.015 0.000 1.279 92 A HN 0.058 nan 8.150 nan 0.000 0.411 93 L N 1.953 123.170 121.223 -0.011 0.000 2.410 93 L HA 0.564 4.906 4.340 0.003 0.000 0.270 93 L C -2.360 174.472 176.870 -0.063 0.000 0.983 93 L CA -1.926 52.869 54.840 -0.075 0.000 0.822 93 L CB 2.631 44.608 42.059 -0.135 0.000 1.285 93 L HN 0.559 nan 8.230 nan 0.000 0.409 94 P HA 0.269 nan 4.420 nan 0.000 0.276 94 P C -0.825 176.399 177.300 -0.126 0.000 1.244 94 P CA -0.288 62.698 63.100 -0.189 0.000 0.801 94 P CB 1.329 32.836 31.700 -0.322 0.000 1.006 95 T N 1.490 115.916 114.554 -0.213 0.000 2.841 95 T HA 0.552 4.903 4.350 0.003 0.000 0.283 95 T C -0.699 173.852 174.700 -0.248 0.000 1.000 95 T CA -0.062 61.985 62.100 -0.088 0.000 0.977 95 T CB 0.361 69.197 68.868 -0.053 0.000 0.979 95 T HN 0.119 nan 8.240 nan 0.000 0.446 96 F N 1.791 121.773 119.950 0.053 0.000 2.444 96 F HA 0.427 4.955 4.527 0.002 0.000 0.342 96 F C 0.865 176.668 175.800 0.005 0.000 1.121 96 F CA -0.908 57.075 58.000 -0.029 0.000 0.997 96 F CB 1.388 40.386 39.000 -0.003 0.000 1.130 96 F HN 0.395 nan 8.300 nan 0.000 0.454 97 E N 3.412 123.688 120.200 0.128 0.000 2.151 97 E HA 0.365 4.716 4.350 0.003 0.000 0.275 97 E C -1.406 175.151 176.600 -0.070 0.000 0.936 97 E CA -0.695 55.764 56.400 0.098 0.000 0.777 97 E CB 1.758 31.637 29.700 0.299 0.000 1.108 97 E HN 0.388 nan 8.360 nan 0.000 0.401 98 F N 2.528 122.449 119.950 -0.049 0.000 2.388 98 F HA 0.332 4.861 4.527 0.002 0.000 0.358 98 F C -0.394 175.376 175.800 -0.050 0.000 1.122 98 F CA -0.609 57.398 58.000 0.012 0.000 1.056 98 F CB 0.690 39.659 39.000 -0.052 0.000 1.155 98 F HN 0.406 nan 8.300 nan 0.000 0.461 99 Y N 2.707 123.225 120.300 0.363 0.000 2.446 99 Y HA 0.589 5.141 4.550 0.003 0.000 0.338 99 Y C -0.729 175.535 175.900 0.606 0.000 1.055 99 Y CA -1.066 57.320 58.100 0.477 0.000 1.101 99 Y CB 1.802 40.558 38.460 0.493 0.000 1.221 99 Y HN 0.453 nan 8.280 nan 0.000 0.460 100 F N 2.110 122.433 119.950 0.621 0.000 2.581 100 F HA 0.306 4.835 4.527 0.003 0.000 0.311 100 F C -0.565 175.393 175.800 0.262 0.000 1.113 100 F CA -1.041 57.222 58.000 0.439 0.000 0.935 100 F CB 1.392 40.558 39.000 0.276 0.000 1.232 100 F HN 0.447 nan 8.300 nan 0.000 0.445 101 N N 6.373 124.915 118.700 -0.263 0.000 2.401 101 N HA 0.333 5.074 4.740 0.003 0.000 0.255 101 N C -1.598 173.845 175.510 -0.112 0.000 1.110 101 N CA 0.158 52.843 53.050 -0.609 0.000 0.949 101 N CB 0.456 38.165 38.487 -1.297 0.000 1.110 101 N HN 0.631 nan 8.380 nan 0.000 0.490 102 L N 3.434 124.648 121.223 -0.015 0.000 2.376 102 L HA 0.320 4.661 4.340 0.003 0.000 0.275 102 L C 0.081 176.950 176.870 -0.001 0.000 0.987 102 L CA -0.876 54.009 54.840 0.074 0.000 0.828 102 L CB 1.468 43.615 42.059 0.146 0.000 1.249 102 L HN 0.510 nan 8.230 nan 0.000 0.409 103 N N 3.106 121.802 118.700 -0.007 0.000 2.740 103 N HA -0.228 4.514 4.740 0.003 0.000 0.248 103 N C -0.042 175.440 175.510 -0.046 0.000 1.062 103 N CA 0.836 53.877 53.050 -0.016 0.000 0.704 103 N CB -1.080 37.410 38.487 0.006 0.000 0.968 103 N HN 0.828 nan 8.380 nan 0.000 0.547 104 N N -1.394 117.247 118.700 -0.098 0.000 2.776 104 N HA -0.221 4.521 4.740 0.003 0.000 0.250 104 N C -0.167 175.259 175.510 -0.141 0.000 1.112 104 N CA 1.856 54.830 53.050 -0.125 0.000 0.733 104 N CB -0.777 37.673 38.487 -0.061 0.000 1.097 104 N HN 0.946 nan 8.380 nan 0.000 0.558 105 E N -1.513 118.584 120.200 -0.173 0.000 2.413 105 E HA 0.441 4.793 4.350 0.003 0.000 0.277 105 E C -1.220 175.287 176.600 -0.156 0.000 0.958 105 E CA -0.911 55.413 56.400 -0.126 0.000 0.779 105 E CB 0.913 30.626 29.700 0.021 0.000 1.278 105 E HN 0.118 nan 8.360 nan 0.000 0.456 106 W N 1.663 123.075 121.300 0.187 0.000 2.322 106 W HA 0.483 5.145 4.660 0.004 0.000 0.307 106 W C -0.715 175.986 176.519 0.305 0.000 1.220 106 W CA -0.503 57.017 57.345 0.291 0.000 1.210 106 W CB 1.666 31.342 29.460 0.360 0.000 1.223 106 W HN 0.212 nan 8.180 nan 0.000 0.511 107 V N 5.467 125.748 119.914 0.613 0.000 2.540 107 V HA 0.240 4.362 4.120 0.003 0.000 0.302 107 V C -0.460 175.873 176.094 0.398 0.000 1.035 107 V CA -1.261 61.284 62.300 0.409 0.000 0.873 107 V CB 1.608 33.589 31.823 0.263 0.000 0.992 107 V HN 0.297 nan 8.190 nan 0.000 0.428 108 L N 6.406 127.729 121.223 0.168 0.000 2.485 108 L HA 0.240 4.581 4.340 0.003 0.000 0.279 108 L C 0.970 177.793 176.870 -0.078 0.000 1.124 108 L CA 0.598 55.309 54.840 -0.215 0.000 0.888 108 L CB 1.093 42.980 42.059 -0.287 0.000 1.217 108 L HN 0.655 nan 8.230 nan 0.000 0.464 109 V N 1.498 121.377 119.914 -0.059 0.000 3.471 109 V HA 0.358 4.480 4.120 0.003 0.000 0.258 109 V C 0.291 176.221 176.094 -0.274 0.000 1.192 109 V CA 0.402 62.660 62.300 -0.071 0.000 1.116 109 V CB -0.829 31.021 31.823 0.046 0.000 0.792 109 V HN 0.932 nan 8.190 nan 0.000 0.459 110 H N -0.991 117.838 119.070 -0.403 0.000 3.060 110 H HA 0.619 5.177 4.556 0.004 0.000 0.330 110 H C -1.378 173.895 175.328 -0.091 0.000 1.305 110 H CA 0.156 55.938 56.048 -0.443 0.000 1.209 110 H CB 1.848 30.944 29.762 -1.110 0.000 1.913 110 H HN 0.150 nan 8.280 nan 0.000 0.534 111 T N 3.126 117.368 114.554 -0.520 0.000 2.886 111 T HA 0.533 4.884 4.350 0.003 0.000 0.292 111 T C -1.086 173.406 174.700 -0.347 0.000 1.012 111 T CA -0.624 61.342 62.100 -0.223 0.000 0.982 111 T CB 1.388 70.171 68.868 -0.142 0.000 1.018 111 T HN 0.341 nan 8.240 nan 0.000 0.451 112 V N 3.008 122.952 119.914 0.050 0.000 2.495 112 V HA 0.479 4.601 4.120 0.003 0.000 0.298 112 V C -0.123 176.115 176.094 0.239 0.000 1.031 112 V CA -0.858 61.528 62.300 0.143 0.000 0.871 112 V CB 1.864 33.874 31.823 0.311 0.000 0.988 112 V HN 0.837 nan 8.190 nan 0.000 0.432 113 E N 2.307 122.596 120.200 0.148 0.000 2.191 113 E HA 0.701 5.053 4.350 0.003 0.000 0.274 113 E C 0.263 176.960 176.600 0.162 0.000 0.948 113 E CA 0.028 56.511 56.400 0.138 0.000 0.802 113 E CB 2.130 31.866 29.700 0.060 0.000 1.137 113 E HN 1.099 nan 8.360 nan 0.000 0.397 114 G N 0.922 109.825 108.800 0.171 0.000 2.661 114 G HA2 0.006 3.968 3.960 0.003 0.000 0.685 114 G HA3 0.006 3.968 3.960 0.003 0.000 0.685 114 G C -0.275 174.769 174.900 0.240 0.000 1.298 114 G CA -0.336 44.858 45.100 0.155 0.000 0.855 114 G HN 0.610 nan 8.290 nan 0.000 0.560 115 A N -0.140 122.776 122.820 0.160 0.000 2.594 115 A HA 0.497 4.819 4.320 0.003 0.000 0.287 115 A C 0.729 178.347 177.584 0.058 0.000 1.227 115 A CA 0.655 52.788 52.037 0.160 0.000 0.952 115 A CB -0.112 18.962 19.000 0.123 0.000 1.161 115 A HN 1.097 nan 8.150 nan 0.000 0.524 116 N N 1.232 119.956 118.700 0.040 0.000 2.416 116 N HA -0.031 4.711 4.740 0.003 0.000 0.265 116 N C 0.780 176.245 175.510 -0.076 0.000 1.195 116 N CA 0.272 53.315 53.050 -0.011 0.000 0.943 116 N CB 0.795 39.286 38.487 0.007 0.000 1.115 116 N HN 0.610 nan 8.380 nan 0.000 0.481 117 Q N 3.765 123.471 119.800 -0.158 0.000 2.167 117 Q HA -0.153 4.189 4.340 0.003 0.000 0.202 117 Q C 0.665 176.519 176.000 -0.243 0.000 0.970 117 Q CA 1.431 57.024 55.803 -0.351 0.000 0.855 117 Q CB 0.160 28.603 28.738 -0.492 0.000 0.911 117 Q HN 0.610 nan 8.270 nan 0.000 0.438 118 N N 0.780 119.402 118.700 -0.129 0.000 2.104 118 N HA -0.152 4.590 4.740 0.003 0.000 0.190 118 N C 1.079 176.578 175.510 -0.019 0.000 1.024 118 N CA 1.682 54.694 53.050 -0.064 0.000 0.853 118 N CB -0.069 38.393 38.487 -0.041 0.000 1.008 118 N HN 0.293 nan 8.380 nan 0.000 0.424 119 D N 0.007 120.402 120.400 -0.008 0.000 2.117 119 D HA -0.026 4.616 4.640 0.003 0.000 0.198 119 D C 1.876 178.214 176.300 0.063 0.000 0.982 119 D CA 0.643 54.662 54.000 0.032 0.000 0.828 119 D CB -0.229 40.597 40.800 0.044 0.000 0.967 119 D HN 0.301 nan 8.370 nan 0.000 0.464 120 I N 0.660 121.250 120.570 0.033 0.000 2.286 120 I HA -0.218 3.954 4.170 0.003 0.000 0.248 120 I C 2.282 178.609 176.117 0.348 0.000 1.115 120 I CA 0.979 62.348 61.300 0.115 0.000 1.392 120 I CB -0.060 37.881 38.000 -0.098 0.000 1.065 120 I HN -0.119 nan 8.210 nan 0.000 0.418 121 E N 1.440 121.784 120.200 0.239 0.000 2.072 121 E HA -0.171 4.181 4.350 0.003 0.000 0.190 121 E C 2.048 178.776 176.600 0.213 0.000 0.982 121 E CA 1.423 57.996 56.400 0.288 0.000 0.803 121 E CB -0.029 29.769 29.700 0.165 0.000 0.755 121 E HN 0.251 nan 8.360 nan 0.000 0.453 122 K N -0.100 120.364 120.400 0.106 0.000 2.074 122 K HA -0.148 4.173 4.320 0.003 0.000 0.209 122 K C 2.097 178.682 176.600 -0.025 0.000 1.048 122 K CA 1.305 57.613 56.287 0.035 0.000 0.926 122 K CB -0.246 32.258 32.500 0.006 0.000 0.713 122 K HN 0.194 nan 8.250 nan 0.000 0.444 123 A N 0.602 123.407 122.820 -0.026 0.000 1.898 123 A HA -0.135 4.187 4.320 0.003 0.000 0.216 123 A C 1.953 179.335 177.584 -0.336 0.000 1.181 123 A CA 1.187 53.070 52.037 -0.256 0.000 0.620 123 A CB -0.688 18.059 19.000 -0.422 0.000 0.819 123 A HN 0.206 nan 8.150 nan 0.000 0.442 124 F N 0.218 120.088 119.950 -0.133 0.000 2.134 124 F HA -0.205 4.323 4.527 0.002 0.000 0.299 124 F C 2.834 178.603 175.800 -0.051 0.000 1.097 124 F CA 1.835 59.771 58.000 -0.107 0.000 1.264 124 F CB -0.088 38.714 39.000 -0.330 0.000 1.001 124 F HN 0.221 nan 8.300 nan 0.000 0.479 125 Q N 0.080 120.019 119.800 0.232 0.000 2.170 125 Q HA -0.229 4.113 4.340 0.003 0.000 0.203 125 Q C 2.173 178.167 176.000 -0.010 0.000 0.976 125 Q CA 1.428 57.348 55.803 0.194 0.000 0.858 125 Q CB -0.336 28.480 28.738 0.130 0.000 0.907 125 Q HN 0.425 nan 8.270 nan 0.000 0.433 126 K N -0.677 119.584 120.400 -0.233 0.000 2.137 126 K HA -0.085 4.237 4.320 0.003 0.000 0.202 126 K C 0.912 177.104 176.600 -0.679 0.000 1.052 126 K CA 0.878 56.812 56.287 -0.589 0.000 0.961 126 K CB 0.246 32.145 32.500 -1.001 0.000 0.741 126 K HN 0.083 nan 8.250 nan 0.000 0.452 127 Y N -1.333 118.855 120.300 -0.187 0.000 2.453 127 Y HA 0.247 4.799 4.550 0.003 0.000 0.247 127 Y C 0.647 176.637 175.900 0.151 0.000 1.124 127 Y CA -0.841 57.184 58.100 -0.125 0.000 1.243 127 Y CB 0.387 38.683 38.460 -0.273 0.000 1.213 127 Y HN 0.047 nan 8.280 nan 0.000 0.523 128 C N 0.367 119.842 119.300 0.292 0.000 2.564 128 C HA 0.748 5.210 4.460 0.003 0.000 0.381 128 C C -0.502 174.813 174.990 0.542 0.000 1.297 128 C CA -0.875 58.410 59.018 0.445 0.000 1.846 128 C CB 0.494 28.395 27.740 0.267 0.000 2.198 128 C HN 0.189 nan 8.230 nan 0.000 0.507 129 L N 2.703 124.320 121.223 0.656 0.000 2.316 129 L HA 0.441 4.782 4.340 0.003 0.000 0.280 129 L C 0.072 177.285 176.870 0.573 0.000 1.006 129 L CA 0.057 55.248 54.840 0.584 0.000 0.836 129 L CB 1.017 43.397 42.059 0.536 0.000 1.221 129 L HN 0.690 nan 8.230 nan 0.000 0.418 130 E N 3.716 124.115 120.200 0.332 0.000 2.360 130 E HA 0.123 4.475 4.350 0.003 0.000 0.269 130 E C -0.278 176.265 176.600 -0.094 0.000 1.022 130 E CA -0.224 56.112 56.400 -0.108 0.000 0.887 130 E CB 1.019 30.665 29.700 -0.089 0.000 0.990 130 E HN 0.413 nan 8.360 nan 0.000 0.426 131 K N 0.000 120.173 120.400 -0.378 0.000 2.780 131 K HA 0.000 4.322 4.320 0.003 0.000 0.191 131 K CA 0.000 56.039 56.287 -0.413 0.000 0.838 131 K CB 0.000 32.179 32.500 -0.535 0.000 1.064 131 K HN 0.000 nan 8.250 nan 0.000 0.543