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 3gl9_1_D DATA FIRST_RESID 2 DATA SEQUENCE SKKVLLVDDS AVLRKIVSFN LKKEGYEVIE AENGQIALEK LSEFTPDLIV DATA SEQUENCE LXIMMPVMDG FTVLKKLQEK EEWKRIPVIV LTAKGGEEDE SLALSLGARK DATA SEQUENCE VMRKPFSPSQ FIEEVKHLLN 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.649 174.600 0.081 0.000 1.055 2 S CA 0.000 58.243 58.200 0.072 0.000 1.107 2 S CB 0.000 63.236 63.200 0.060 0.000 0.593 3 K N 1.116 121.592 120.400 0.127 0.000 2.130 3 K HA 0.555 4.872 4.320 -0.005 0.000 0.268 3 K C -0.798 175.833 176.600 0.051 0.000 0.983 3 K CA -0.555 55.759 56.287 0.045 0.000 0.893 3 K CB 1.549 33.997 32.500 -0.086 0.000 1.066 3 K HN 0.619 nan 8.250 nan 0.000 0.450 4 K N 1.155 121.574 120.400 0.032 0.000 2.274 4 K HA 0.372 4.688 4.320 -0.005 0.000 0.262 4 K C -0.825 175.802 176.600 0.046 0.000 0.961 4 K CA -0.577 55.757 56.287 0.079 0.000 0.833 4 K CB 1.693 34.291 32.500 0.164 0.000 1.102 4 K HN 0.183 nan 8.250 nan 0.000 0.436 5 V N 4.342 124.283 119.914 0.045 0.000 2.417 5 V HA 0.314 4.431 4.120 -0.005 0.000 0.291 5 V C -0.814 175.322 176.094 0.070 0.000 1.024 5 V CA -0.992 61.315 62.300 0.012 0.000 0.861 5 V CB 1.393 33.206 31.823 -0.017 0.000 0.985 5 V HN 0.548 nan 8.190 nan 0.000 0.436 6 L N 6.232 127.482 121.223 0.044 0.000 2.265 6 L HA 0.574 4.911 4.340 -0.005 0.000 0.288 6 L C -0.662 176.215 176.870 0.012 0.000 1.058 6 L CA -0.109 54.763 54.840 0.053 0.000 0.809 6 L CB 1.137 43.194 42.059 -0.004 0.000 1.179 6 L HN 0.637 nan 8.230 nan 0.000 0.429 7 L N 7.043 128.283 121.223 0.028 0.000 2.295 7 L HA 0.543 4.880 4.340 -0.005 0.000 0.281 7 L C -1.106 175.761 176.870 -0.005 0.000 1.018 7 L CA -0.170 54.679 54.840 0.015 0.000 0.841 7 L CB 1.386 43.467 42.059 0.037 0.000 1.218 7 L HN 0.374 nan 8.230 nan 0.000 0.424 8 V N 5.064 124.962 119.914 -0.028 0.000 2.313 8 V HA 0.603 4.720 4.120 -0.005 0.000 0.278 8 V C -0.562 175.505 176.094 -0.046 0.000 1.017 8 V CA -0.459 61.816 62.300 -0.042 0.000 0.823 8 V CB 0.997 32.780 31.823 -0.066 0.000 1.010 8 V HN 0.769 nan 8.190 nan 0.000 0.443 9 D N 2.948 123.327 120.400 -0.036 0.000 2.836 9 D HA 0.116 4.753 4.640 -0.005 0.000 0.215 9 D C -0.058 176.226 176.300 -0.027 0.000 1.255 9 D CA -0.270 53.708 54.000 -0.038 0.000 0.822 9 D CB 2.725 43.504 40.800 -0.035 0.000 1.656 9 D HN 0.586 nan 8.370 nan 0.000 0.511 10 D N 0.740 121.122 120.400 -0.029 0.000 2.323 10 D HA -0.072 4.565 4.640 -0.005 0.000 0.209 10 D C 0.537 176.829 176.300 -0.015 0.000 0.973 10 D CA 0.041 54.029 54.000 -0.021 0.000 0.874 10 D CB 0.219 41.005 40.800 -0.023 0.000 0.930 10 D HN 0.073 nan 8.370 nan 0.000 0.521 11 S N -0.272 115.419 115.700 -0.015 0.000 2.439 11 S HA 0.488 4.955 4.470 -0.005 0.000 0.282 11 S C 1.135 175.732 174.600 -0.004 0.000 1.170 11 S CA -0.117 58.077 58.200 -0.009 0.000 1.054 11 S CB 1.085 64.280 63.200 -0.009 0.000 0.956 11 S HN 0.268 nan 8.310 nan 0.000 0.490 12 A N 5.162 127.980 122.820 -0.003 0.000 1.930 12 A HA 0.003 4.320 4.320 -0.005 0.000 0.217 12 A C 1.999 179.583 177.584 0.001 0.000 1.175 12 A CA 1.531 53.569 52.037 0.000 0.000 0.627 12 A CB -0.730 18.269 19.000 -0.001 0.000 0.815 12 A HN 0.765 nan 8.150 nan 0.000 0.443 13 V N 0.275 120.187 119.914 -0.003 0.000 2.515 13 V HA -0.186 3.931 4.120 -0.005 0.000 0.250 13 V C 2.438 178.535 176.094 0.004 0.000 1.058 13 V CA 1.591 63.888 62.300 -0.006 0.000 1.064 13 V CB -0.675 31.141 31.823 -0.012 0.000 0.675 13 V HN 0.635 nan 8.190 nan 0.000 0.461 14 L N 0.506 121.736 121.223 0.010 0.000 2.027 14 L HA -0.097 4.240 4.340 -0.005 0.000 0.206 14 L C 2.697 179.588 176.870 0.036 0.000 1.074 14 L CA 1.945 56.803 54.840 0.029 0.000 0.745 14 L CB -0.859 41.210 42.059 0.017 0.000 0.898 14 L HN 0.276 nan 8.230 nan 0.000 0.433 15 R N 0.027 120.540 120.500 0.022 0.000 2.091 15 R HA -0.218 4.119 4.340 -0.005 0.000 0.238 15 R C 2.273 178.605 176.300 0.054 0.000 1.136 15 R CA 1.613 57.730 56.100 0.029 0.000 0.959 15 R CB -0.307 30.006 30.300 0.021 0.000 0.856 15 R HN 0.409 nan 8.270 nan 0.000 0.437 16 K N 1.209 121.637 120.400 0.046 0.000 2.057 16 K HA -0.120 4.197 4.320 -0.005 0.000 0.207 16 K C 2.036 178.687 176.600 0.086 0.000 1.049 16 K CA 1.233 57.553 56.287 0.055 0.000 0.931 16 K CB -0.041 32.466 32.500 0.011 0.000 0.714 16 K HN 0.104 nan 8.250 nan 0.000 0.440 17 I N 0.676 121.292 120.570 0.077 0.000 2.315 17 I HA -0.241 3.926 4.170 -0.005 0.000 0.248 17 I C 2.126 178.377 176.117 0.224 0.000 1.117 17 I CA 0.769 62.139 61.300 0.117 0.000 1.404 17 I CB 0.025 38.071 38.000 0.076 0.000 1.071 17 I HN 0.003 nan 8.210 nan 0.000 0.419 18 V N -0.514 119.502 119.914 0.170 0.000 2.407 18 V HA -0.220 3.897 4.120 -0.005 0.000 0.245 18 V C 2.518 178.715 176.094 0.173 0.000 1.041 18 V CA 1.974 64.332 62.300 0.096 0.000 1.040 18 V CB -0.286 31.462 31.823 -0.125 0.000 0.671 18 V HN 0.442 nan 8.190 nan 0.000 0.455 19 S N -0.484 115.315 115.700 0.164 0.000 2.383 19 S HA -0.198 4.269 4.470 -0.005 0.000 0.227 19 S C 1.942 176.667 174.600 0.209 0.000 1.026 19 S CA 1.579 59.881 58.200 0.171 0.000 0.981 19 S CB -0.434 62.849 63.200 0.138 0.000 0.818 19 S HN 0.517 nan 8.310 nan 0.000 0.472 20 F N 2.835 122.834 119.950 0.081 0.000 2.134 20 F HA -0.030 4.495 4.527 -0.004 0.000 0.299 20 F C 1.893 177.743 175.800 0.083 0.000 1.097 20 F CA 1.942 59.983 58.000 0.068 0.000 1.264 20 F CB -0.779 38.255 39.000 0.056 0.000 1.001 20 F HN 0.360 nan 8.300 nan 0.000 0.479 21 N N -0.025 118.828 118.700 0.256 0.000 2.069 21 N HA -0.220 4.517 4.740 -0.005 0.000 0.191 21 N C 1.690 177.270 175.510 0.117 0.000 1.031 21 N CA 1.213 54.382 53.050 0.198 0.000 0.852 21 N CB -0.306 38.385 38.487 0.340 0.000 1.018 21 N HN 0.153 nan 8.380 nan 0.000 0.423 22 L N 1.838 123.175 121.223 0.189 0.000 2.012 22 L HA -0.133 4.204 4.340 -0.005 0.000 0.210 22 L C 2.067 178.950 176.870 0.021 0.000 1.073 22 L CA 1.652 56.620 54.840 0.215 0.000 0.748 22 L CB -0.746 41.482 42.059 0.282 0.000 0.891 22 L HN 0.110 nan 8.230 nan 0.000 0.431 23 K N -1.080 119.298 120.400 -0.036 0.000 2.148 23 K HA -0.133 4.184 4.320 -0.005 0.000 0.204 23 K C 2.093 178.539 176.600 -0.256 0.000 1.050 23 K CA 0.590 56.798 56.287 -0.131 0.000 0.942 23 K CB 0.032 32.458 32.500 -0.123 0.000 0.724 23 K HN 0.149 nan 8.250 nan 0.000 0.446 24 K N 1.161 121.365 120.400 -0.327 0.000 2.009 24 K HA -0.133 4.184 4.320 -0.005 0.000 0.210 24 K C 1.709 178.145 176.600 -0.273 0.000 1.049 24 K CA 1.260 57.354 56.287 -0.321 0.000 0.929 24 K CB -0.105 32.221 32.500 -0.290 0.000 0.714 24 K HN 0.149 nan 8.250 nan 0.000 0.440 25 E N -0.459 119.549 120.200 -0.320 0.000 2.463 25 E HA -0.090 4.257 4.350 -0.005 0.000 0.201 25 E C 1.096 177.281 176.600 -0.691 0.000 1.045 25 E CA 0.882 56.989 56.400 -0.489 0.000 0.872 25 E CB -0.037 29.302 29.700 -0.602 0.000 0.797 25 E HN 0.579 nan 8.360 nan 0.000 0.538 26 G N 0.280 108.772 108.800 -0.514 0.000 2.179 26 G HA2 -0.239 3.718 3.960 -0.005 0.000 0.220 26 G HA3 -0.239 3.718 3.960 -0.005 0.000 0.220 26 G C -0.215 174.551 174.900 -0.224 0.000 0.990 26 G CA -0.121 44.773 45.100 -0.343 0.000 0.646 26 G HN 0.131 nan 8.290 nan 0.000 0.517 27 Y N 1.187 121.467 120.300 -0.033 0.000 2.307 27 Y HA 0.591 5.142 4.550 0.001 0.000 0.324 27 Y C 0.882 176.774 175.900 -0.014 0.000 1.238 27 Y CA -1.439 56.648 58.100 -0.020 0.000 1.280 27 Y CB 0.647 39.096 38.460 -0.017 0.000 1.248 27 Y HN 0.182 nan 8.280 nan 0.000 0.508 28 E N 1.604 121.906 120.200 0.171 0.000 2.146 28 E HA 0.421 4.768 4.350 -0.005 0.000 0.282 28 E C -1.143 175.510 176.600 0.089 0.000 0.989 28 E CA -0.620 55.833 56.400 0.088 0.000 0.799 28 E CB 1.449 31.179 29.700 0.050 0.000 1.088 28 E HN 0.287 nan 8.360 nan 0.000 0.397 29 V N 4.734 124.692 119.914 0.074 0.000 2.439 29 V HA 0.308 4.425 4.120 -0.005 0.000 0.282 29 V C -0.082 176.043 176.094 0.050 0.000 1.039 29 V CA -0.617 61.729 62.300 0.076 0.000 0.913 29 V CB 0.807 32.681 31.823 0.084 0.000 0.983 29 V HN 0.505 nan 8.190 nan 0.000 0.460 30 I N 3.998 124.609 120.570 0.069 0.000 2.474 30 I HA 0.481 4.648 4.170 -0.005 0.000 0.294 30 I C 0.150 176.309 176.117 0.069 0.000 1.005 30 I CA -0.143 61.192 61.300 0.059 0.000 1.113 30 I CB 1.724 39.783 38.000 0.098 0.000 1.289 30 I HN 0.622 nan 8.210 nan 0.000 0.436 31 E N 3.808 124.036 120.200 0.046 0.000 2.235 31 E HA 0.882 5.229 4.350 -0.005 0.000 0.265 31 E C -1.065 175.552 176.600 0.028 0.000 0.940 31 E CA -1.263 55.158 56.400 0.035 0.000 0.819 31 E CB 2.402 32.119 29.700 0.027 0.000 1.206 31 E HN 0.644 nan 8.360 nan 0.000 0.409 32 A N 1.291 124.118 122.820 0.012 0.000 2.459 32 A HA 0.244 4.561 4.320 -0.005 0.000 0.296 32 A C 0.033 177.611 177.584 -0.010 0.000 1.039 32 A CA -0.563 51.474 52.037 -0.000 0.000 0.698 32 A CB 1.505 20.497 19.000 -0.013 0.000 1.261 32 A HN 0.778 nan 8.150 nan 0.000 0.405 33 E N 0.594 120.788 120.200 -0.008 0.000 2.371 33 E HA -0.034 4.313 4.350 -0.005 0.000 0.194 33 E C 0.236 176.825 176.600 -0.019 0.000 1.012 33 E CA 1.082 57.476 56.400 -0.011 0.000 0.860 33 E CB 0.093 29.789 29.700 -0.005 0.000 0.811 33 E HN 0.800 nan 8.360 nan 0.000 0.502 34 N N -3.803 114.884 118.700 -0.023 0.000 3.020 34 N HA 0.130 4.867 4.740 -0.005 0.000 0.248 34 N C 0.656 176.142 175.510 -0.040 0.000 1.480 34 N CA -0.205 52.827 53.050 -0.030 0.000 0.874 34 N CB 0.317 38.792 38.487 -0.021 0.000 1.433 34 N HN -0.136 nan 8.380 nan 0.000 0.530 35 G N -0.572 108.201 108.800 -0.045 0.000 2.442 35 G HA2 -0.322 3.635 3.960 -0.005 0.000 0.219 35 G HA3 -0.322 3.635 3.960 -0.005 0.000 0.219 35 G C 0.959 175.826 174.900 -0.055 0.000 1.141 35 G CA 1.205 46.270 45.100 -0.059 0.000 0.763 35 G HN 0.732 nan 8.290 nan 0.000 0.554 36 Q N -0.151 119.632 119.800 -0.029 0.000 2.020 36 Q HA -0.069 4.268 4.340 -0.005 0.000 0.202 36 Q C 2.601 178.590 176.000 -0.018 0.000 0.982 36 Q CA 1.273 57.067 55.803 -0.014 0.000 0.838 36 Q CB -0.227 28.513 28.738 0.002 0.000 0.899 36 Q HN 0.559 nan 8.270 nan 0.000 0.423 37 I N 0.737 121.298 120.570 -0.016 0.000 2.208 37 I HA -0.316 3.851 4.170 -0.005 0.000 0.245 37 I C 2.477 178.580 176.117 -0.024 0.000 1.097 37 I CA 0.969 62.264 61.300 -0.008 0.000 1.363 37 I CB -0.530 37.467 38.000 -0.004 0.000 1.051 37 I HN 0.305 nan 8.210 nan 0.000 0.413 38 A N 1.224 124.010 122.820 -0.057 0.000 1.873 38 A HA -0.209 4.108 4.320 -0.005 0.000 0.218 38 A C 2.298 179.774 177.584 -0.179 0.000 1.193 38 A CA 1.688 53.661 52.037 -0.106 0.000 0.629 38 A CB -1.010 17.909 19.000 -0.135 0.000 0.826 38 A HN 0.405 nan 8.150 nan 0.000 0.447 39 L N -0.970 120.133 121.223 -0.201 0.000 2.083 39 L HA -0.209 4.128 4.340 -0.005 0.000 0.209 39 L C 2.592 179.414 176.870 -0.080 0.000 1.083 39 L CA 1.589 56.254 54.840 -0.292 0.000 0.752 39 L CB -0.683 41.269 42.059 -0.180 0.000 0.899 39 L HN 0.501 nan 8.230 nan 0.000 0.433 40 E N 0.359 120.559 120.200 -0.001 0.000 2.058 40 E HA -0.231 4.116 4.350 -0.005 0.000 0.194 40 E C 2.203 178.854 176.600 0.086 0.000 0.997 40 E CA 1.244 57.683 56.400 0.064 0.000 0.801 40 E CB 0.004 29.734 29.700 0.050 0.000 0.746 40 E HN 0.402 nan 8.360 nan 0.000 0.450 41 K N 0.481 120.921 120.400 0.067 0.000 2.097 41 K HA -0.104 4.213 4.320 -0.005 0.000 0.206 41 K C 2.141 178.837 176.600 0.160 0.000 1.049 41 K CA 0.799 57.181 56.287 0.159 0.000 0.933 41 K CB -0.124 32.495 32.500 0.198 0.000 0.717 41 K HN 0.145 nan 8.250 nan 0.000 0.442 42 L N 1.338 122.522 121.223 -0.065 0.000 2.362 42 L HA -0.139 4.198 4.340 -0.005 0.000 0.219 42 L C 2.433 179.457 176.870 0.256 0.000 1.134 42 L CA 0.954 55.676 54.840 -0.197 0.000 0.807 42 L CB -0.462 41.127 42.059 -0.784 0.000 0.927 42 L HN 0.249 nan 8.230 nan 0.000 0.447 43 S N -1.278 114.616 115.700 0.323 0.000 2.489 43 S HA -0.104 4.363 4.470 -0.005 0.000 0.228 43 S C 1.596 176.335 174.600 0.232 0.000 0.995 43 S CA 0.723 59.135 58.200 0.353 0.000 0.934 43 S CB 0.079 63.441 63.200 0.271 0.000 0.771 43 S HN 0.432 nan 8.310 nan 0.000 0.522 44 E N 0.161 120.505 120.200 0.240 0.000 2.201 44 E HA 0.335 4.682 4.350 -0.005 0.000 0.193 44 E C 0.159 176.948 176.600 0.314 0.000 0.957 44 E CA 0.319 56.863 56.400 0.239 0.000 0.858 44 E CB 0.348 30.182 29.700 0.223 0.000 0.816 44 E HN 0.759 nan 8.360 nan 0.000 0.475 45 F N -1.937 118.061 119.950 0.081 0.000 2.662 45 F HA 0.623 5.147 4.527 -0.004 0.000 0.312 45 F C -1.246 174.598 175.800 0.073 0.000 1.113 45 F CA -1.247 56.790 58.000 0.063 0.000 0.951 45 F CB 1.332 40.351 39.000 0.032 0.000 1.344 45 F HN -0.411 nan 8.300 nan 0.000 0.462 46 T N 4.208 118.622 114.554 -0.233 0.000 2.821 46 T HA 0.462 4.809 4.350 -0.005 0.000 0.307 46 T C -2.628 171.879 174.700 -0.321 0.000 1.034 46 T CA -1.035 60.876 62.100 -0.316 0.000 0.953 46 T CB 0.956 69.791 68.868 -0.055 0.000 0.968 46 T HN 0.481 nan 8.240 nan 0.000 0.462 47 P HA 0.287 nan 4.420 nan 0.000 0.274 47 P C 0.159 177.398 177.300 -0.102 0.000 1.246 47 P CA -0.370 62.628 63.100 -0.171 0.000 0.795 47 P CB 1.150 32.727 31.700 -0.205 0.000 1.006 48 D N -0.545 119.825 120.400 -0.050 0.000 2.277 48 D HA 0.049 4.686 4.640 -0.005 0.000 0.208 48 D C 0.465 176.689 176.300 -0.128 0.000 0.962 48 D CA 1.165 55.113 54.000 -0.087 0.000 0.865 48 D CB 0.225 40.969 40.800 -0.092 0.000 0.939 48 D HN 0.127 nan 8.370 nan 0.000 0.510 49 L N 0.193 121.338 121.223 -0.131 0.000 2.545 49 L HA 0.379 4.716 4.340 -0.005 0.000 0.258 49 L C -1.893 174.906 176.870 -0.119 0.000 0.942 49 L CA -0.557 54.197 54.840 -0.143 0.000 0.855 49 L CB 2.292 44.237 42.059 -0.190 0.000 1.374 49 L HN -0.268 nan 8.230 nan 0.000 0.411 50 I N 4.371 124.872 120.570 -0.114 0.000 2.404 50 I HA 0.534 4.701 4.170 -0.005 0.000 0.293 50 I C -0.724 175.355 176.117 -0.064 0.000 0.992 50 I CA -0.986 60.255 61.300 -0.097 0.000 1.149 50 I CB 1.968 39.892 38.000 -0.127 0.000 1.315 50 I HN 0.267 nan 8.210 nan 0.000 0.446 51 V N 7.065 126.961 119.914 -0.031 0.000 2.370 51 V HA 0.421 4.538 4.120 -0.005 0.000 0.279 51 V C -0.142 175.935 176.094 -0.029 0.000 1.029 51 V CA -0.411 61.892 62.300 0.005 0.000 0.870 51 V CB 1.528 33.401 31.823 0.084 0.000 0.984 51 V HN 0.430 nan 8.190 nan 0.000 0.451 55 M N 3.351 122.851 119.600 -0.166 0.000 2.266 55 M HA 0.411 4.888 4.480 -0.005 0.000 0.340 55 M C -0.669 175.588 176.300 -0.071 0.000 1.486 55 M CA 0.949 56.190 55.300 -0.097 0.000 1.209 55 M CB 0.240 32.806 32.600 -0.057 0.000 1.714 55 M HN 0.145 nan 8.290 nan 0.000 0.459 56 M N 4.573 124.136 119.600 -0.062 0.000 2.484 56 M HA 0.549 5.026 4.480 -0.005 0.000 0.289 56 M C -2.436 173.848 176.300 -0.027 0.000 1.206 56 M CA -1.735 53.538 55.300 -0.044 0.000 0.892 56 M CB 2.766 35.335 32.600 -0.053 0.000 1.712 56 M HN 0.306 nan 8.290 nan 0.000 0.462 57 P HA 0.373 nan 4.420 nan 0.000 0.274 57 P C 0.441 177.737 177.300 -0.007 0.000 1.256 57 P CA -0.208 62.887 63.100 -0.008 0.000 0.795 57 P CB 1.178 32.874 31.700 -0.006 0.000 1.038 58 V N -2.690 117.224 119.914 -0.001 0.000 0.516 58 V HA -0.294 3.823 4.120 -0.005 0.000 0.092 58 V C 0.658 176.754 176.094 0.004 0.000 2.243 58 V CA 2.413 64.715 62.300 0.002 0.000 3.573 58 V CB -1.783 30.041 31.823 0.000 0.000 0.862 58 V HN 0.794 nan 8.190 nan 0.000 0.902 59 M N 1.300 120.898 119.600 -0.004 0.000 2.238 59 M HA 0.514 4.991 4.480 -0.005 0.000 0.278 59 M C -1.040 175.248 176.300 -0.020 0.000 1.040 59 M CA -0.454 54.844 55.300 -0.003 0.000 0.969 59 M CB 1.760 34.357 32.600 -0.004 0.000 1.694 59 M HN 0.606 nan 8.290 nan 0.000 0.472 60 D N 2.812 123.203 120.400 -0.014 0.000 2.411 60 D HA 0.456 5.093 4.640 -0.005 0.000 0.251 60 D C 1.154 177.402 176.300 -0.087 0.000 1.201 60 D CA -0.193 53.773 54.000 -0.056 0.000 0.996 60 D CB 0.725 41.501 40.800 -0.040 0.000 1.101 60 D HN 0.630 nan 8.370 nan 0.000 0.504 61 G N -0.931 107.749 108.800 -0.200 0.000 2.422 61 G HA2 -0.193 3.764 3.960 -0.005 0.000 0.218 61 G HA3 -0.193 3.764 3.960 -0.005 0.000 0.218 61 G C 1.189 176.010 174.900 -0.131 0.000 1.140 61 G CA 0.033 45.008 45.100 -0.208 0.000 0.775 61 G HN 0.517 nan 8.290 nan 0.000 0.545 62 F N 1.188 121.133 119.950 -0.008 0.000 2.134 62 F HA -0.100 4.424 4.527 -0.004 0.000 0.299 62 F C 3.113 178.912 175.800 -0.002 0.000 1.097 62 F CA 1.298 59.296 58.000 -0.003 0.000 1.264 62 F CB -0.458 38.542 39.000 0.001 0.000 1.001 62 F HN 0.028 nan 8.300 nan 0.000 0.479 63 T N -0.140 114.520 114.554 0.176 0.000 2.777 63 T HA -0.138 4.209 4.350 -0.005 0.000 0.266 63 T C 2.139 176.875 174.700 0.060 0.000 1.040 63 T CA 1.192 63.353 62.100 0.102 0.000 1.141 63 T CB -0.527 68.386 68.868 0.074 0.000 0.868 63 T HN 0.007 nan 8.240 nan 0.000 0.444 64 V N 1.750 121.676 119.914 0.019 0.000 2.255 64 V HA -0.182 3.935 4.120 -0.005 0.000 0.247 64 V C 2.509 178.600 176.094 -0.004 0.000 1.051 64 V CA 1.640 63.924 62.300 -0.027 0.000 1.018 64 V CB -0.790 30.987 31.823 -0.078 0.000 0.641 64 V HN 0.436 nan 8.190 nan 0.000 0.445 65 L N -0.270 120.969 121.223 0.027 0.000 2.042 65 L HA -0.256 4.081 4.340 -0.005 0.000 0.210 65 L C 2.604 179.514 176.870 0.068 0.000 1.076 65 L CA 2.192 57.060 54.840 0.047 0.000 0.749 65 L CB -0.655 41.455 42.059 0.085 0.000 0.893 65 L HN 0.331 nan 8.230 nan 0.000 0.432 66 K N 0.542 120.992 120.400 0.082 0.000 2.032 66 K HA -0.207 4.109 4.320 -0.005 0.000 0.209 66 K C 2.129 178.785 176.600 0.094 0.000 1.048 66 K CA 1.503 57.837 56.287 0.079 0.000 0.927 66 K CB 0.054 32.598 32.500 0.074 0.000 0.712 66 K HN 0.190 nan 8.250 nan 0.000 0.441 67 K N 0.429 120.894 120.400 0.108 0.000 2.148 67 K HA -0.072 4.245 4.320 -0.005 0.000 0.204 67 K C 2.123 178.900 176.600 0.295 0.000 1.050 67 K CA 1.036 57.430 56.287 0.179 0.000 0.942 67 K CB -0.065 32.539 32.500 0.173 0.000 0.724 67 K HN 0.175 nan 8.250 nan 0.000 0.446 68 L N 0.775 122.117 121.223 0.199 0.000 2.046 68 L HA -0.222 4.115 4.340 -0.005 0.000 0.208 68 L C 2.575 179.591 176.870 0.245 0.000 1.077 68 L CA 1.111 56.105 54.840 0.257 0.000 0.747 68 L CB -0.310 41.787 42.059 0.063 0.000 0.896 68 L HN 0.144 nan 8.230 nan 0.000 0.432 69 Q N 0.573 120.459 119.800 0.143 0.000 2.224 69 Q HA -0.191 4.146 4.340 -0.005 0.000 0.203 69 Q C 1.783 177.829 176.000 0.077 0.000 0.970 69 Q CA 1.337 57.197 55.803 0.094 0.000 0.865 69 Q CB 0.010 28.787 28.738 0.064 0.000 0.922 69 Q HN 0.661 nan 8.270 nan 0.000 0.445 70 E N -0.989 119.264 120.200 0.089 0.000 2.489 70 E HA 0.038 4.385 4.350 -0.005 0.000 0.193 70 E C -0.273 176.317 176.600 -0.016 0.000 1.057 70 E CA 0.237 56.660 56.400 0.038 0.000 0.866 70 E CB 0.234 29.958 29.700 0.040 0.000 0.916 70 E HN -0.041 nan 8.360 nan 0.000 0.500 71 K N 1.371 121.761 120.400 -0.017 0.000 2.323 71 K HA 0.148 4.465 4.320 -0.005 0.000 0.259 71 K C 0.317 176.842 176.600 -0.124 0.000 0.947 71 K CA -0.553 55.622 56.287 -0.186 0.000 0.819 71 K CB 2.060 34.221 32.500 -0.566 0.000 1.109 71 K HN -0.122 nan 8.250 nan 0.000 0.429 72 E N 2.306 122.420 120.200 -0.144 0.000 2.086 72 E HA -0.226 4.121 4.350 -0.005 0.000 0.200 72 E C 0.675 177.225 176.600 -0.084 0.000 1.012 72 E CA 1.955 58.299 56.400 -0.094 0.000 0.812 72 E CB 0.410 30.049 29.700 -0.101 0.000 0.743 72 E HN 0.536 nan 8.360 nan 0.000 0.453 73 E N -1.513 118.579 120.200 -0.179 0.000 2.418 73 E HA -0.118 4.228 4.350 -0.005 0.000 0.197 73 E C 1.373 178.036 176.600 0.105 0.000 1.026 73 E CA 0.562 56.892 56.400 -0.116 0.000 0.862 73 E CB -0.086 29.471 29.700 -0.238 0.000 0.799 73 E HN 0.364 nan 8.360 nan 0.000 0.518 74 W N 0.420 121.690 121.300 -0.051 0.000 2.904 74 W HA 0.191 4.848 4.660 -0.005 0.000 0.265 74 W C 1.502 177.988 176.519 -0.054 0.000 1.138 74 W CA -0.060 57.248 57.345 -0.062 0.000 1.455 74 W CB -0.204 29.222 29.460 -0.057 0.000 0.924 74 W HN 0.087 nan 8.180 nan 0.000 0.619 75 K N 0.592 121.097 120.400 0.175 0.000 2.362 75 K HA -0.032 4.285 4.320 -0.005 0.000 0.200 75 K C 1.477 178.108 176.600 0.053 0.000 1.046 75 K CA 1.067 57.413 56.287 0.098 0.000 0.952 75 K CB -0.272 32.266 32.500 0.062 0.000 0.753 75 K HN 0.018 nan 8.250 nan 0.000 0.466 76 R N 0.746 121.272 120.500 0.044 0.000 2.334 76 R HA 0.279 4.616 4.340 -0.005 0.000 0.216 76 R C 0.062 176.358 176.300 -0.008 0.000 0.905 76 R CA -0.233 55.875 56.100 0.012 0.000 1.064 76 R CB 0.108 30.412 30.300 0.006 0.000 1.046 76 R HN 0.167 nan 8.270 nan 0.000 0.508 77 I N 4.096 124.662 120.570 -0.006 0.000 2.587 77 I HA 0.050 4.217 4.170 -0.005 0.000 0.284 77 I C -1.883 174.199 176.117 -0.060 0.000 1.134 77 I CA -1.800 59.471 61.300 -0.049 0.000 1.410 77 I CB 0.358 38.309 38.000 -0.081 0.000 1.392 77 I HN -0.209 nan 8.210 nan 0.000 0.545 78 P HA 0.119 nan 4.420 nan 0.000 0.271 78 P C -0.738 176.513 177.300 -0.083 0.000 1.216 78 P CA -0.058 62.994 63.100 -0.080 0.000 0.771 78 P CB 1.063 32.696 31.700 -0.111 0.000 0.864 79 V N 5.011 124.888 119.914 -0.062 0.000 2.444 79 V HA 0.347 4.464 4.120 -0.005 0.000 0.294 79 V C 0.438 176.510 176.094 -0.037 0.000 1.022 79 V CA -0.611 61.655 62.300 -0.056 0.000 0.850 79 V CB 1.634 33.429 31.823 -0.046 0.000 0.992 79 V HN 0.392 nan 8.190 nan 0.000 0.426 80 I N 4.881 125.430 120.570 -0.034 0.000 2.304 80 I HA 0.317 4.484 4.170 -0.005 0.000 0.291 80 I C -0.096 176.026 176.117 0.008 0.000 1.018 80 I CA -0.620 60.680 61.300 -0.001 0.000 1.260 80 I CB 1.669 39.681 38.000 0.019 0.000 1.390 80 I HN 0.279 nan 8.210 nan 0.000 0.475 81 V N 7.607 127.526 119.914 0.008 0.000 2.488 81 V HA 0.149 4.266 4.120 -0.005 0.000 0.277 81 V C -0.109 175.986 176.094 0.003 0.000 1.046 81 V CA -0.280 62.014 62.300 -0.010 0.000 0.986 81 V CB 1.364 33.180 31.823 -0.011 0.000 0.989 81 V HN 0.389 nan 8.190 nan 0.000 0.475 82 L N 5.943 127.151 121.223 -0.025 0.000 2.342 82 L HA 0.768 5.105 4.340 -0.005 0.000 0.276 82 L C -0.355 176.488 176.870 -0.045 0.000 0.997 82 L CA 0.532 55.350 54.840 -0.037 0.000 0.838 82 L CB 1.812 43.804 42.059 -0.113 0.000 1.224 82 L HN 0.739 nan 8.230 nan 0.000 0.416 83 T N 2.643 117.186 114.554 -0.019 0.000 2.916 83 T HA 0.644 4.991 4.350 -0.005 0.000 0.305 83 T C 0.772 175.473 174.700 0.001 0.000 1.119 83 T CA 0.146 62.230 62.100 -0.027 0.000 1.008 83 T CB 1.696 70.533 68.868 -0.052 0.000 1.129 83 T HN 0.690 nan 8.240 nan 0.000 0.480 84 A N 3.068 125.886 122.820 -0.004 0.000 2.066 84 A HA 0.215 4.532 4.320 -0.005 0.000 0.218 84 A C 0.983 178.575 177.584 0.012 0.000 1.157 84 A CA 0.753 52.795 52.037 0.007 0.000 0.670 84 A CB -0.321 18.679 19.000 0.001 0.000 0.804 84 A HN 0.722 nan 8.150 nan 0.000 0.453 85 K N 0.429 120.835 120.400 0.010 0.000 2.401 85 K HA 0.378 4.694 4.320 -0.005 0.000 0.278 85 K C 0.423 177.045 176.600 0.037 0.000 1.018 85 K CA 0.329 56.632 56.287 0.026 0.000 0.981 85 K CB 0.817 33.337 32.500 0.033 0.000 0.933 85 K HN 0.293 nan 8.250 nan 0.000 0.477 86 G N 0.082 108.906 108.800 0.040 0.000 2.932 86 G HA2 0.724 4.681 3.960 -0.005 0.000 0.283 86 G HA3 0.724 4.681 3.960 -0.005 0.000 0.283 86 G C -0.372 174.556 174.900 0.047 0.000 1.336 86 G CA -0.452 44.673 45.100 0.042 0.000 1.056 86 G HN 0.782 nan 8.290 nan 0.000 0.522 87 G N -1.531 107.294 108.800 0.042 0.000 2.650 87 G HA2 -0.091 3.866 3.960 -0.005 0.000 0.686 87 G HA3 -0.091 3.866 3.960 -0.005 0.000 0.686 87 G C 0.329 175.254 174.900 0.041 0.000 1.205 87 G CA 0.263 45.386 45.100 0.039 0.000 0.781 87 G HN 0.622 nan 8.290 nan 0.000 0.648 88 E N 0.017 120.236 120.200 0.031 0.000 2.106 88 E HA -0.116 4.231 4.350 -0.005 0.000 0.192 88 E C 2.099 178.715 176.600 0.026 0.000 0.984 88 E CA 1.236 57.652 56.400 0.027 0.000 0.806 88 E CB 0.143 29.854 29.700 0.018 0.000 0.750 88 E HN 0.698 nan 8.360 nan 0.000 0.458 89 E N 1.040 121.252 120.200 0.021 0.000 2.058 89 E HA -0.252 4.095 4.350 -0.005 0.000 0.194 89 E C 1.722 178.333 176.600 0.018 0.000 0.997 89 E CA 1.603 58.007 56.400 0.006 0.000 0.801 89 E CB 0.030 29.728 29.700 -0.003 0.000 0.746 89 E HN 0.115 nan 8.360 nan 0.000 0.450 90 D N 0.067 120.509 120.400 0.070 0.000 2.117 90 D HA -0.209 4.428 4.640 -0.005 0.000 0.197 90 D C 1.948 178.341 176.300 0.155 0.000 0.987 90 D CA 1.400 55.496 54.000 0.161 0.000 0.829 90 D CB -0.041 40.869 40.800 0.183 0.000 0.961 90 D HN 0.229 nan 8.370 nan 0.000 0.460 91 E N -0.264 119.994 120.200 0.096 0.000 2.038 91 E HA -0.219 4.128 4.350 -0.005 0.000 0.195 91 E C 1.945 178.585 176.600 0.067 0.000 1.000 91 E CA 1.198 57.647 56.400 0.081 0.000 0.803 91 E CB -0.244 29.489 29.700 0.056 0.000 0.750 91 E HN 0.194 nan 8.360 nan 0.000 0.448 92 S N 0.071 115.795 115.700 0.040 0.000 2.356 92 S HA -0.165 4.301 4.470 -0.005 0.000 0.223 92 S C 2.013 176.616 174.600 0.006 0.000 1.032 92 S CA 1.147 59.358 58.200 0.017 0.000 1.005 92 S CB -0.330 62.870 63.200 0.000 0.000 0.867 92 S HN 0.312 nan 8.310 nan 0.000 0.449 93 L N 1.862 123.072 121.223 -0.021 0.000 2.017 93 L HA 0.098 4.435 4.340 -0.005 0.000 0.208 93 L C 2.512 179.397 176.870 0.024 0.000 1.073 93 L CA 2.199 56.981 54.840 -0.097 0.000 0.745 93 L CB -1.348 40.499 42.059 -0.353 0.000 0.894 93 L HN 0.323 nan 8.230 nan 0.000 0.432 94 A N -0.565 122.363 122.820 0.180 0.000 1.883 94 A HA -0.187 4.130 4.320 -0.005 0.000 0.217 94 A C 2.277 179.933 177.584 0.120 0.000 1.186 94 A CA 2.098 54.282 52.037 0.244 0.000 0.624 94 A CB -0.941 18.201 19.000 0.236 0.000 0.822 94 A HN 0.507 nan 8.150 nan 0.000 0.444 95 L N 0.348 121.619 121.223 0.080 0.000 2.093 95 L HA -0.165 4.172 4.340 -0.005 0.000 0.208 95 L C 2.976 179.869 176.870 0.038 0.000 1.085 95 L CA 1.530 56.401 54.840 0.051 0.000 0.755 95 L CB -0.492 41.591 42.059 0.040 0.000 0.904 95 L HN 0.619 nan 8.230 nan 0.000 0.435 96 S N -0.112 115.605 115.700 0.028 0.000 2.442 96 S HA -0.110 4.356 4.470 -0.005 0.000 0.236 96 S C 1.676 176.288 174.600 0.021 0.000 1.007 96 S CA 0.859 59.067 58.200 0.013 0.000 0.965 96 S CB -0.389 62.806 63.200 -0.008 0.000 0.773 96 S HN 0.444 nan 8.310 nan 0.000 0.504 97 L N 0.433 121.681 121.223 0.041 0.000 2.607 97 L HA 0.421 4.758 4.340 -0.005 0.000 0.228 97 L C 1.687 178.589 176.870 0.053 0.000 1.123 97 L CA 0.332 55.204 54.840 0.053 0.000 0.890 97 L CB 0.097 42.209 42.059 0.088 0.000 1.103 97 L HN 0.596 nan 8.230 nan 0.000 0.468 98 G N -0.216 108.611 108.800 0.045 0.000 2.192 98 G HA2 -0.166 3.791 3.960 -0.005 0.000 0.193 98 G HA3 -0.166 3.791 3.960 -0.005 0.000 0.193 98 G C 0.355 175.272 174.900 0.028 0.000 0.999 98 G CA -0.226 44.894 45.100 0.034 0.000 0.659 98 G HN 0.363 nan 8.290 nan 0.000 0.503 99 A N 0.046 122.889 122.820 0.038 0.000 2.511 99 A HA 0.677 4.994 4.320 -0.005 0.000 0.242 99 A C 1.327 178.924 177.584 0.022 0.000 1.069 99 A CA 1.292 53.346 52.037 0.027 0.000 0.763 99 A CB 0.421 19.447 19.000 0.042 0.000 1.001 99 A HN 0.646 nan 8.150 nan 0.000 0.498 100 R N 0.508 121.013 120.500 0.009 0.000 2.093 100 R HA 0.078 4.415 4.340 -0.005 0.000 0.224 100 R C 0.263 176.577 176.300 0.023 0.000 1.101 100 R CA 1.552 57.658 56.100 0.010 0.000 0.979 100 R CB 0.117 30.412 30.300 -0.010 0.000 0.877 100 R HN 0.558 nan 8.270 nan 0.000 0.441 101 K N -0.342 120.073 120.400 0.024 0.000 2.542 101 K HA 0.310 4.627 4.320 -0.005 0.000 0.259 101 K C -1.832 174.792 176.600 0.041 0.000 0.932 101 K CA -0.768 55.541 56.287 0.036 0.000 0.820 101 K CB 2.440 34.962 32.500 0.037 0.000 1.345 101 K HN -0.107 nan 8.250 nan 0.000 0.432 102 V N 4.802 124.745 119.914 0.050 0.000 2.409 102 V HA 0.541 4.658 4.120 -0.005 0.000 0.291 102 V C -0.119 176.012 176.094 0.062 0.000 1.020 102 V CA -0.623 61.708 62.300 0.053 0.000 0.848 102 V CB 1.467 33.326 31.823 0.059 0.000 0.990 102 V HN 0.677 nan 8.190 nan 0.000 0.430 103 M N 4.408 124.048 119.600 0.066 0.000 2.535 103 M HA 0.606 5.083 4.480 -0.005 0.000 0.314 103 M C -0.417 175.927 176.300 0.073 0.000 1.153 103 M CA -0.595 54.757 55.300 0.086 0.000 0.924 103 M CB 2.833 35.510 32.600 0.128 0.000 1.710 103 M HN 0.486 nan 8.290 nan 0.000 0.451 104 R N 1.430 121.981 120.500 0.085 0.000 2.428 104 R HA 0.428 4.765 4.340 -0.005 0.000 0.294 104 R C -0.938 175.421 176.300 0.100 0.000 1.000 104 R CA -0.584 55.559 56.100 0.072 0.000 0.960 104 R CB 1.295 31.629 30.300 0.057 0.000 1.076 104 R HN 0.566 nan 8.270 nan 0.000 0.475 105 K N 4.230 124.679 120.400 0.081 0.000 2.249 105 K HA 0.232 4.549 4.320 -0.005 0.000 0.280 105 K C -2.124 174.497 176.600 0.035 0.000 1.033 105 K CA -1.411 54.929 56.287 0.088 0.000 0.946 105 K CB 0.733 33.274 32.500 0.068 0.000 1.005 105 K HN 0.417 nan 8.250 nan 0.000 0.469 106 P HA 0.031 nan 4.420 nan 0.000 0.276 106 P C -0.867 176.415 177.300 -0.031 0.000 1.235 106 P CA -0.375 62.690 63.100 -0.059 0.000 0.772 106 P CB 0.276 31.908 31.700 -0.113 0.000 0.871 107 F N 0.293 120.208 119.950 -0.058 0.000 2.371 107 F HA 0.462 4.985 4.527 -0.007 0.000 0.329 107 F C 0.714 176.513 175.800 -0.002 0.000 1.107 107 F CA -1.195 56.782 58.000 -0.038 0.000 1.137 107 F CB 0.399 39.333 39.000 -0.110 0.000 1.214 107 F HN 0.227 nan 8.300 nan 0.000 0.536 108 S N 3.687 119.502 115.700 0.192 0.000 2.430 108 S HA 0.265 4.732 4.470 -0.005 0.000 0.282 108 S C -1.572 173.234 174.600 0.343 0.000 1.186 108 S CA -1.211 57.079 58.200 0.150 0.000 1.060 108 S CB 0.482 63.764 63.200 0.137 0.000 0.966 108 S HN 0.568 nan 8.310 nan 0.000 0.501 109 P HA -0.158 nan 4.420 nan 0.000 0.216 109 P C 1.715 179.223 177.300 0.347 0.000 1.153 109 P CA 1.544 64.887 63.100 0.405 0.000 0.858 109 P CB -0.042 31.783 31.700 0.208 0.000 0.789 110 S N -0.878 114.951 115.700 0.215 0.000 2.355 110 S HA -0.213 4.254 4.470 -0.005 0.000 0.222 110 S C 2.056 176.752 174.600 0.160 0.000 1.031 110 S CA 0.988 59.282 58.200 0.157 0.000 0.993 110 S CB -1.357 61.904 63.200 0.102 0.000 0.859 110 S HN 0.190 nan 8.310 nan 0.000 0.453 111 Q N -0.233 119.676 119.800 0.182 0.000 2.124 111 Q HA -0.021 4.316 4.340 -0.005 0.000 0.202 111 Q C 1.928 178.047 176.000 0.198 0.000 0.977 111 Q CA 1.534 57.435 55.803 0.164 0.000 0.850 111 Q CB -0.334 28.500 28.738 0.160 0.000 0.901 111 Q HN 0.661 nan 8.270 nan 0.000 0.429 112 F N 1.092 121.122 119.950 0.133 0.000 2.084 112 F HA -0.172 4.351 4.527 -0.007 0.000 0.296 112 F C 1.881 177.711 175.800 0.051 0.000 1.111 112 F CA 1.259 59.296 58.000 0.062 0.000 1.224 112 F CB -0.224 38.784 39.000 0.013 0.000 0.991 112 F HN -0.066 nan 8.300 nan 0.000 0.471 113 I N 0.451 121.049 120.570 0.046 0.000 2.226 113 I HA -0.301 3.866 4.170 -0.005 0.000 0.245 113 I C 2.507 178.597 176.117 -0.045 0.000 1.100 113 I CA 1.889 63.166 61.300 -0.038 0.000 1.374 113 I CB -0.646 37.423 38.000 0.115 0.000 1.057 113 I HN 0.304 nan 8.210 nan 0.000 0.413 114 E N 1.006 121.213 120.200 0.012 0.000 2.085 114 E HA -0.322 4.025 4.350 -0.005 0.000 0.194 114 E C 2.023 178.627 176.600 0.006 0.000 0.994 114 E CA 1.690 58.102 56.400 0.021 0.000 0.801 114 E CB 0.040 29.761 29.700 0.036 0.000 0.743 114 E HN 0.376 nan 8.360 nan 0.000 0.453 115 E N 0.054 120.230 120.200 -0.040 0.000 2.047 115 E HA -0.123 4.224 4.350 -0.005 0.000 0.191 115 E C 2.031 178.559 176.600 -0.120 0.000 0.987 115 E CA 1.321 57.700 56.400 -0.035 0.000 0.799 115 E CB -0.239 29.431 29.700 -0.050 0.000 0.752 115 E HN 0.177 nan 8.360 nan 0.000 0.449 116 V N 1.339 121.070 119.914 -0.304 0.000 2.255 116 V HA -0.326 3.791 4.120 -0.005 0.000 0.247 116 V C 2.291 178.251 176.094 -0.223 0.000 1.051 116 V CA 2.373 64.457 62.300 -0.360 0.000 1.018 116 V CB -0.522 30.978 31.823 -0.538 0.000 0.641 116 V HN 0.293 nan 8.190 nan 0.000 0.445 117 K N -0.607 119.746 120.400 -0.078 0.000 2.074 117 K HA -0.285 4.032 4.320 -0.005 0.000 0.209 117 K C 2.188 178.788 176.600 -0.001 0.000 1.048 117 K CA 2.167 58.466 56.287 0.021 0.000 0.926 117 K CB -0.468 32.088 32.500 0.094 0.000 0.713 117 K HN 0.666 nan 8.250 nan 0.000 0.444 118 H N 1.068 120.099 119.070 -0.066 0.000 2.357 118 H HA -0.014 4.539 4.556 -0.006 0.000 0.301 118 H C 1.767 177.052 175.328 -0.073 0.000 1.082 118 H CA 1.408 57.423 56.048 -0.056 0.000 1.342 118 H CB -0.263 29.471 29.762 -0.047 0.000 1.389 118 H HN 0.052 nan 8.280 nan 0.000 0.511 119 L N -0.032 120.919 121.223 -0.453 0.000 2.291 119 L HA -0.064 4.273 4.340 -0.005 0.000 0.214 119 L C 1.971 178.649 176.870 -0.321 0.000 1.120 119 L CA 0.556 55.113 54.840 -0.472 0.000 0.799 119 L CB -0.151 41.729 42.059 -0.299 0.000 0.925 119 L HN 0.337 nan 8.230 nan 0.000 0.446 120 L N -0.980 120.080 121.223 -0.272 0.000 2.554 120 L HA 0.033 4.370 4.340 -0.005 0.000 0.226 120 L C 0.595 177.379 176.870 -0.144 0.000 1.137 120 L CA 0.001 54.703 54.840 -0.229 0.000 0.863 120 L CB -0.250 41.616 42.059 -0.321 0.000 0.985 120 L HN 0.296 nan 8.230 nan 0.000 0.451 121 N N 0.000 118.620 118.700 -0.133 0.000 1.763 121 N HA 0.000 4.737 4.740 -0.005 0.000 0.220 121 N CA 0.000 53.015 53.050 -0.059 0.000 0.885 121 N CB 0.000 38.490 38.487 0.005 0.000 1.341 121 N HN 0.000 nan 8.380 nan 0.000 0.667