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 1e1r_1_G DATA FIRST_RESID 1 DATA SEQUENCE ATLKDITRRL KSIKNIQKIT KSMKMVAAAK YARAERELKP ARVYXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXLCGA IHSSVAKQMK XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXLA NIIYYSLKES TTSEQSARMT AMDNASKNAS EMIDKLTLTF DATA SEQUENCE NRTRQAVITK ELIEIISGAA AL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.570 177.584 -0.024 0.000 1.274 1 A CA 0.000 52.028 52.037 -0.015 0.000 0.836 1 A CB 0.000 18.988 19.000 -0.019 0.000 0.831 2 T N 0.859 115.399 114.554 -0.024 0.000 3.159 2 T HA 0.380 4.730 4.350 0.000 0.000 0.343 2 T C 0.757 175.436 174.700 -0.035 0.000 1.364 2 T CA -0.597 61.484 62.100 -0.032 0.000 1.102 2 T CB 1.078 69.939 68.868 -0.013 0.000 1.263 2 T HN 0.642 nan 8.240 nan 0.000 0.477 3 L N 1.236 122.410 121.223 -0.083 0.000 2.131 3 L HA -0.120 4.220 4.340 0.000 0.000 0.210 3 L C 2.578 179.489 176.870 0.068 0.000 1.092 3 L CA 1.138 55.914 54.840 -0.107 0.000 0.759 3 L CB -0.350 41.576 42.059 -0.222 0.000 0.903 3 L HN 0.555 nan 8.230 nan 0.000 0.435 4 K N 0.276 120.700 120.400 0.041 0.000 2.002 4 K HA -0.163 4.157 4.320 0.000 0.000 0.209 4 K C 1.671 178.314 176.600 0.071 0.000 1.048 4 K CA 1.493 57.817 56.287 0.061 0.000 0.930 4 K CB -0.571 31.949 32.500 0.032 0.000 0.714 4 K HN 0.308 nan 8.250 nan 0.000 0.438 5 D N 1.008 121.439 120.400 0.051 0.000 2.120 5 D HA -0.180 4.460 4.640 0.000 0.000 0.191 5 D C 2.164 178.510 176.300 0.076 0.000 0.994 5 D CA 1.242 55.272 54.000 0.049 0.000 0.838 5 D CB -0.675 40.145 40.800 0.032 0.000 0.976 5 D HN 0.153 nan 8.370 nan 0.000 0.447 6 I N 1.015 121.651 120.570 0.110 0.000 2.113 6 I HA -0.319 3.851 4.170 0.000 0.000 0.242 6 I C 2.430 178.647 176.117 0.167 0.000 1.064 6 I CA 1.604 63.004 61.300 0.165 0.000 1.320 6 I CB -0.657 37.508 38.000 0.275 0.000 1.028 6 I HN 0.008 nan 8.210 nan 0.000 0.406 7 T N 0.107 114.795 114.554 0.224 0.000 2.759 7 T HA -0.248 4.102 4.350 0.000 0.000 0.269 7 T C 1.990 176.713 174.700 0.039 0.000 1.042 7 T CA 1.601 63.770 62.100 0.116 0.000 1.140 7 T CB -0.299 68.671 68.868 0.170 0.000 0.864 7 T HN 0.359 nan 8.240 nan 0.000 0.455 8 R N 0.784 121.314 120.500 0.051 0.000 2.055 8 R HA 0.035 4.375 4.340 0.000 0.000 0.226 8 R C 2.633 178.943 176.300 0.016 0.000 1.135 8 R CA 0.852 56.967 56.100 0.025 0.000 0.959 8 R CB -0.073 30.243 30.300 0.026 0.000 0.854 8 R HN 0.287 nan 8.270 nan 0.000 0.431 9 R N 0.530 121.045 120.500 0.025 0.000 2.113 9 R HA -0.198 4.142 4.340 0.000 0.000 0.244 9 R C 2.459 178.762 176.300 0.006 0.000 1.142 9 R CA 1.973 58.084 56.100 0.018 0.000 0.953 9 R CB -0.735 29.581 30.300 0.026 0.000 0.860 9 R HN 0.265 nan 8.270 nan 0.000 0.438 10 L N 0.831 122.055 121.223 0.002 0.000 2.042 10 L HA -0.234 4.106 4.340 0.000 0.000 0.210 10 L C 2.477 179.327 176.870 -0.033 0.000 1.076 10 L CA 1.639 56.463 54.840 -0.027 0.000 0.749 10 L CB -0.303 41.713 42.059 -0.070 0.000 0.893 10 L HN 0.163 nan 8.230 nan 0.000 0.432 11 K N -0.521 119.861 120.400 -0.030 0.000 2.057 11 K HA -0.148 4.172 4.320 0.000 0.000 0.206 11 K C 2.386 178.975 176.600 -0.018 0.000 1.050 11 K CA 1.593 57.864 56.287 -0.028 0.000 0.935 11 K CB -0.134 32.353 32.500 -0.023 0.000 0.715 11 K HN 0.409 nan 8.250 nan 0.000 0.439 12 S N 1.272 116.966 115.700 -0.010 0.000 2.338 12 S HA -0.138 4.332 4.470 0.000 0.000 0.218 12 S C 2.031 176.626 174.600 -0.008 0.000 1.032 12 S CA 1.079 59.275 58.200 -0.007 0.000 0.999 12 S CB -0.690 62.508 63.200 -0.002 0.000 0.905 12 S HN 0.212 nan 8.310 nan 0.000 0.439 13 I N 2.016 122.581 120.570 -0.008 0.000 2.423 13 I HA -0.162 4.008 4.170 0.000 0.000 0.254 13 I C 2.510 178.619 176.117 -0.012 0.000 1.151 13 I CA 1.276 62.571 61.300 -0.008 0.000 1.421 13 I CB -0.334 37.663 38.000 -0.005 0.000 1.079 13 I HN 0.313 nan 8.210 nan 0.000 0.431 14 K N 0.373 120.762 120.400 -0.018 0.000 2.155 14 K HA -0.073 4.247 4.320 0.000 0.000 0.203 14 K C 1.839 178.429 176.600 -0.016 0.000 1.052 14 K CA 0.875 57.150 56.287 -0.021 0.000 0.948 14 K CB -0.116 32.367 32.500 -0.029 0.000 0.728 14 K HN 0.243 nan 8.250 nan 0.000 0.448 15 N N 1.083 119.775 118.700 -0.014 0.000 2.250 15 N HA -0.014 4.726 4.740 0.000 0.000 0.181 15 N C 1.753 177.257 175.510 -0.009 0.000 1.017 15 N CA 0.874 53.918 53.050 -0.011 0.000 0.866 15 N CB 0.039 38.520 38.487 -0.010 0.000 0.985 15 N HN 0.130 nan 8.380 nan 0.000 0.429 16 I N 1.190 121.755 120.570 -0.008 0.000 2.226 16 I HA -0.264 3.906 4.170 0.000 0.000 0.245 16 I C 2.617 178.730 176.117 -0.007 0.000 1.100 16 I CA 1.028 62.325 61.300 -0.006 0.000 1.374 16 I CB -0.188 37.809 38.000 -0.005 0.000 1.057 16 I HN 0.194 nan 8.210 nan 0.000 0.413 17 Q N 1.650 121.445 119.800 -0.008 0.000 2.084 17 Q HA -0.244 4.096 4.340 0.000 0.000 0.202 17 Q C 2.059 178.054 176.000 -0.008 0.000 0.978 17 Q CA 1.808 57.606 55.803 -0.008 0.000 0.844 17 Q CB 0.011 28.743 28.738 -0.010 0.000 0.898 17 Q HN 0.461 nan 8.270 nan 0.000 0.426 18 K N -0.039 120.356 120.400 -0.009 0.000 2.031 18 K HA -0.020 4.300 4.320 0.000 0.000 0.205 18 K C 2.325 178.922 176.600 -0.006 0.000 1.049 18 K CA 1.178 57.460 56.287 -0.008 0.000 0.939 18 K CB -0.080 32.415 32.500 -0.009 0.000 0.717 18 K HN 0.195 nan 8.250 nan 0.000 0.438 19 I N 0.602 121.169 120.570 -0.006 0.000 2.127 19 I HA -0.332 3.838 4.170 0.000 0.000 0.241 19 I C 2.242 178.356 176.117 -0.004 0.000 1.075 19 I CA 1.427 62.725 61.300 -0.004 0.000 1.334 19 I CB -0.479 37.519 38.000 -0.004 0.000 1.040 19 I HN 0.214 nan 8.210 nan 0.000 0.405 20 T N 0.292 114.843 114.554 -0.004 0.000 2.759 20 T HA -0.246 4.104 4.350 0.000 0.000 0.269 20 T C 1.911 176.609 174.700 -0.005 0.000 1.042 20 T CA 1.617 63.715 62.100 -0.005 0.000 1.140 20 T CB -0.178 68.687 68.868 -0.005 0.000 0.864 20 T HN 0.277 nan 8.240 nan 0.000 0.455 21 K N 0.548 120.945 120.400 -0.005 0.000 2.057 21 K HA -0.086 4.234 4.320 0.000 0.000 0.207 21 K C 2.624 179.223 176.600 -0.002 0.000 1.049 21 K CA 1.575 57.859 56.287 -0.004 0.000 0.931 21 K CB -0.332 32.166 32.500 -0.004 0.000 0.714 21 K HN 0.175 nan 8.250 nan 0.000 0.440 22 S N 0.264 115.963 115.700 -0.002 0.000 2.356 22 S HA -0.126 4.344 4.470 0.000 0.000 0.223 22 S C 1.957 176.558 174.600 0.002 0.000 1.032 22 S CA 1.483 59.683 58.200 0.000 0.000 1.005 22 S CB -0.188 63.011 63.200 -0.000 0.000 0.867 22 S HN 0.333 nan 8.310 nan 0.000 0.449 23 M N 1.276 120.876 119.600 0.001 0.000 2.144 23 M HA -0.184 4.296 4.480 0.000 0.000 0.260 23 M C 2.370 178.671 176.300 0.001 0.000 1.067 23 M CA 1.735 57.035 55.300 0.001 0.000 1.095 23 M CB -0.572 32.028 32.600 -0.000 0.000 1.365 23 M HN 0.340 nan 8.290 nan 0.000 0.406 24 K N 0.922 121.322 120.400 -0.001 0.000 2.020 24 K HA -0.197 4.123 4.320 0.000 0.000 0.212 24 K C 1.850 178.455 176.600 0.008 0.000 1.050 24 K CA 1.741 58.027 56.287 -0.002 0.000 0.929 24 K CB -0.125 32.373 32.500 -0.004 0.000 0.714 24 K HN 0.353 nan 8.250 nan 0.000 0.443 25 M N 0.392 119.998 119.600 0.010 0.000 2.175 25 M HA -0.137 4.343 4.480 0.000 0.000 0.264 25 M C 2.277 178.589 176.300 0.020 0.000 1.063 25 M CA 0.982 56.291 55.300 0.016 0.000 1.119 25 M CB -0.111 32.496 32.600 0.011 0.000 1.377 25 M HN 0.004 nan 8.290 nan 0.000 0.415 26 V N 0.706 120.629 119.914 0.015 0.000 2.237 26 V HA -0.287 3.833 4.120 0.000 0.000 0.245 26 V C 2.679 178.788 176.094 0.026 0.000 1.046 26 V CA 2.197 64.506 62.300 0.016 0.000 1.007 26 V CB -1.172 30.657 31.823 0.011 0.000 0.638 26 V HN 0.521 nan 8.190 nan 0.000 0.445 27 A N -0.006 122.828 122.820 0.024 0.000 1.903 27 A HA -0.283 4.037 4.320 0.000 0.000 0.219 27 A C 2.447 180.077 177.584 0.076 0.000 1.191 27 A CA 2.792 54.849 52.037 0.032 0.000 0.638 27 A CB -1.111 17.893 19.000 0.006 0.000 0.823 27 A HN 0.677 nan 8.150 nan 0.000 0.451 28 A N -0.368 122.497 122.820 0.075 0.000 1.903 28 A HA 0.016 4.336 4.320 0.000 0.000 0.219 28 A C 2.546 180.202 177.584 0.121 0.000 1.191 28 A CA 2.765 54.881 52.037 0.131 0.000 0.638 28 A CB -1.156 17.893 19.000 0.083 0.000 0.823 28 A HN 1.249 nan 8.150 nan 0.000 0.451 29 A N -0.501 122.356 122.820 0.061 0.000 1.873 29 A HA -0.152 4.168 4.320 0.000 0.000 0.215 29 A C 2.122 179.720 177.584 0.024 0.000 1.186 29 A CA 1.754 53.808 52.037 0.028 0.000 0.616 29 A CB -0.463 18.546 19.000 0.016 0.000 0.823 29 A HN 0.540 nan 8.150 nan 0.000 0.442 30 K N -1.557 118.869 120.400 0.043 0.000 2.063 30 K HA -0.195 4.125 4.320 0.000 0.000 0.208 30 K C 1.974 178.614 176.600 0.065 0.000 1.048 30 K CA 1.752 58.063 56.287 0.039 0.000 0.928 30 K CB -0.419 32.105 32.500 0.040 0.000 0.713 30 K HN 0.639 nan 8.250 nan 0.000 0.442 31 Y N 1.530 121.811 120.300 -0.031 0.000 2.224 31 Y HA -0.176 4.374 4.550 0.000 0.000 0.289 31 Y C 2.082 177.960 175.900 -0.035 0.000 1.146 31 Y CA 0.934 59.012 58.100 -0.037 0.000 1.182 31 Y CB -0.474 37.966 38.460 -0.034 0.000 0.983 31 Y HN 0.026 nan 8.280 nan 0.000 0.524 32 A N 0.977 123.653 122.820 -0.240 0.000 1.873 32 A HA -0.134 4.186 4.320 0.000 0.000 0.215 32 A C 2.380 179.837 177.584 -0.212 0.000 1.186 32 A CA 1.599 53.445 52.037 -0.319 0.000 0.616 32 A CB -0.590 18.311 19.000 -0.164 0.000 0.823 32 A HN 0.506 nan 8.150 nan 0.000 0.442 33 R N -0.410 120.021 120.500 -0.115 0.000 2.080 33 R HA -0.134 4.206 4.340 0.000 0.000 0.236 33 R C 2.484 178.729 176.300 -0.091 0.000 1.137 33 R CA 1.387 57.439 56.100 -0.081 0.000 0.943 33 R CB -0.646 29.628 30.300 -0.044 0.000 0.846 33 R HN 0.492 nan 8.270 nan 0.000 0.431 34 A N 1.218 123.989 122.820 -0.081 0.000 1.978 34 A HA -0.246 4.074 4.320 0.000 0.000 0.220 34 A C 2.046 179.566 177.584 -0.106 0.000 1.170 34 A CA 1.751 53.744 52.037 -0.074 0.000 0.636 34 A CB -0.435 18.551 19.000 -0.024 0.000 0.810 34 A HN 0.495 nan 8.150 nan 0.000 0.448 35 E N -0.406 119.690 120.200 -0.172 0.000 2.158 35 E HA -0.132 4.218 4.350 0.000 0.000 0.191 35 E C 2.147 178.665 176.600 -0.137 0.000 0.982 35 E CA 0.621 56.910 56.400 -0.186 0.000 0.823 35 E CB -0.057 29.428 29.700 -0.358 0.000 0.766 35 E HN 0.631 nan 8.360 nan 0.000 0.468 36 R N 0.423 120.846 120.500 -0.129 0.000 2.092 36 R HA -0.074 4.266 4.340 0.000 0.000 0.231 36 R C 2.014 178.274 176.300 -0.066 0.000 1.119 36 R CA 1.480 57.527 56.100 -0.088 0.000 0.970 36 R CB -0.117 30.137 30.300 -0.076 0.000 0.864 36 R HN 0.259 nan 8.270 nan 0.000 0.440 37 E N 0.640 120.798 120.200 -0.070 0.000 2.427 37 E HA -0.106 4.244 4.350 0.000 0.000 0.196 37 E C 1.560 178.110 176.600 -0.083 0.000 1.028 37 E CA 0.231 56.596 56.400 -0.058 0.000 0.864 37 E CB 0.091 29.759 29.700 -0.053 0.000 0.813 37 E HN 0.117 nan 8.360 nan 0.000 0.514 38 L N 1.127 122.291 121.223 -0.097 0.000 2.376 38 L HA -0.092 4.248 4.340 0.000 0.000 0.219 38 L C 1.739 178.568 176.870 -0.068 0.000 1.133 38 L CA 1.192 55.967 54.840 -0.109 0.000 0.816 38 L CB 0.026 42.022 42.059 -0.104 0.000 0.933 38 L HN -0.143 nan 8.230 nan 0.000 0.449 39 K N 0.494 120.864 120.400 -0.050 0.000 1.985 39 K HA -0.045 4.275 4.320 0.000 0.000 0.210 39 K C -0.099 176.492 176.600 -0.016 0.000 1.047 39 K CA 1.712 57.984 56.287 -0.024 0.000 0.932 39 K CB -2.014 30.473 32.500 -0.021 0.000 0.716 39 K HN 0.337 nan 8.250 nan 0.000 0.439 40 P HA -0.042 nan 4.420 nan 0.000 0.219 40 P C 1.270 178.453 177.300 -0.194 0.000 1.150 40 P CA 1.380 64.442 63.100 -0.064 0.000 0.814 40 P CB -0.088 31.577 31.700 -0.058 0.000 0.787 41 A N 0.666 123.399 122.820 -0.145 0.000 1.883 41 A HA -0.217 4.103 4.320 0.000 0.000 0.217 41 A C 2.236 179.882 177.584 0.102 0.000 1.186 41 A CA 1.608 53.582 52.037 -0.106 0.000 0.624 41 A CB -1.237 17.698 19.000 -0.109 0.000 0.822 41 A HN 0.085 nan 8.150 nan 0.000 0.444 42 R N -0.477 120.118 120.500 0.158 0.000 2.328 42 R HA -0.006 4.334 4.340 0.000 0.000 0.207 42 R C 1.317 177.732 176.300 0.192 0.000 1.056 42 R CA 0.921 57.204 56.100 0.305 0.000 1.016 42 R CB -0.242 30.181 30.300 0.206 0.000 0.872 42 R HN 0.445 nan 8.270 nan 0.000 0.471 43 V N -0.132 119.880 119.914 0.163 0.000 3.541 43 V HA -0.041 4.079 4.120 0.000 0.000 0.267 43 V C 0.566 176.868 176.094 0.348 0.000 1.213 43 V CA 0.711 63.136 62.300 0.209 0.000 1.149 43 V CB -0.619 31.323 31.823 0.199 0.000 0.822 43 V HN 0.066 nan 8.190 nan 0.000 0.462 78 C N -0.009 119.341 119.300 0.082 0.000 2.285 78 C HA 0.662 5.122 4.460 0.000 0.000 0.361 78 C C 1.863 176.844 174.990 -0.015 0.000 1.361 78 C CA -0.199 58.831 59.018 0.019 0.000 1.775 78 C CB -1.657 26.068 27.740 -0.026 0.000 2.409 78 C HN 0.960 nan 8.230 nan 0.000 0.572 79 G N 1.739 110.537 108.800 -0.002 0.000 2.622 79 G HA2 -0.100 3.861 3.960 0.000 0.000 0.307 79 G HA3 -0.100 3.861 3.960 0.000 0.000 0.307 79 G C 0.566 175.464 174.900 -0.004 0.000 1.226 79 G CA 0.607 45.697 45.100 -0.016 0.000 0.997 79 G HN 1.412 nan 8.290 nan 0.000 0.551 80 A N -0.620 122.185 122.820 -0.024 0.000 2.701 80 A HA 0.660 4.980 4.320 0.000 0.000 0.297 80 A C 1.781 179.340 177.584 -0.041 0.000 1.197 80 A CA 0.548 52.578 52.037 -0.012 0.000 0.963 80 A CB -0.110 18.884 19.000 -0.011 0.000 1.175 80 A HN 0.564 nan 8.150 nan 0.000 0.531 81 I N 0.403 120.912 120.570 -0.101 0.000 2.045 81 I HA -0.225 3.945 4.170 0.000 0.000 0.233 81 I C 2.393 178.410 176.117 -0.167 0.000 1.048 81 I CA 1.652 62.836 61.300 -0.195 0.000 1.313 81 I CB -1.495 36.291 38.000 -0.356 0.000 1.043 81 I HN 0.530 nan 8.210 nan 0.000 0.393 82 H N 1.140 120.198 119.070 -0.019 0.000 2.325 82 H HA -0.182 4.374 4.556 0.000 0.000 0.293 82 H C 2.500 177.821 175.328 -0.012 0.000 1.106 82 H CA 2.245 58.284 56.048 -0.014 0.000 1.247 82 H CB -0.748 29.006 29.762 -0.013 0.000 1.359 82 H HN 0.458 nan 8.280 nan 0.000 0.488 83 S N 0.119 115.884 115.700 0.108 0.000 2.356 83 S HA -0.164 4.306 4.470 0.000 0.000 0.223 83 S C 2.500 177.117 174.600 0.028 0.000 1.032 83 S CA 1.417 59.650 58.200 0.056 0.000 1.005 83 S CB -0.551 62.672 63.200 0.038 0.000 0.867 83 S HN 0.259 nan 8.310 nan 0.000 0.449 84 S N 1.310 117.015 115.700 0.008 0.000 2.351 84 S HA -0.123 4.347 4.470 0.000 0.000 0.220 84 S C 2.181 176.782 174.600 0.001 0.000 1.035 84 S CA 1.782 59.981 58.200 -0.003 0.000 1.031 84 S CB -0.912 62.276 63.200 -0.020 0.000 0.928 84 S HN 0.801 nan 8.310 nan 0.000 0.433 85 V N 0.719 120.632 119.914 -0.003 0.000 2.332 85 V HA -0.080 4.040 4.120 0.000 0.000 0.248 85 V C 2.242 178.347 176.094 0.017 0.000 1.055 85 V CA 1.874 64.176 62.300 0.003 0.000 1.038 85 V CB -1.447 30.374 31.823 -0.003 0.000 0.651 85 V HN 0.442 nan 8.190 nan 0.000 0.450 86 A N 0.357 123.195 122.820 0.030 0.000 1.930 86 A HA -0.127 4.193 4.320 0.000 0.000 0.217 86 A C 2.316 179.912 177.584 0.020 0.000 1.175 86 A CA 1.979 54.034 52.037 0.030 0.000 0.627 86 A CB -0.538 18.486 19.000 0.040 0.000 0.815 86 A HN 0.648 nan 8.150 nan 0.000 0.443 87 K N -0.871 119.540 120.400 0.017 0.000 2.025 87 K HA -0.150 4.170 4.320 0.000 0.000 0.207 87 K C 2.297 178.903 176.600 0.010 0.000 1.049 87 K CA 1.543 57.837 56.287 0.012 0.000 0.933 87 K CB -0.126 32.380 32.500 0.010 0.000 0.714 87 K HN 0.637 nan 8.250 nan 0.000 0.438 88 Q N 0.576 120.382 119.800 0.010 0.000 2.378 88 Q HA -0.006 4.334 4.340 0.000 0.000 0.205 88 Q C 1.855 177.861 176.000 0.011 0.000 0.954 88 Q CA 0.607 56.415 55.803 0.009 0.000 0.901 88 Q CB 0.216 28.959 28.738 0.007 0.000 0.981 88 Q HN 0.269 nan 8.270 nan 0.000 0.483 89 M N -0.599 119.009 119.600 0.013 0.000 2.514 89 M HA 0.121 4.601 4.480 0.000 0.000 0.258 89 M C 0.088 176.395 176.300 0.013 0.000 1.119 89 M CA 0.594 55.902 55.300 0.014 0.000 1.111 89 M CB 0.512 33.122 32.600 0.017 0.000 1.390 89 M HN -0.125 nan 8.290 nan 0.000 0.475 210 A N 0.714 123.567 122.820 0.055 0.000 1.997 210 A HA -0.273 4.047 4.320 0.000 0.000 0.221 210 A C 1.796 179.446 177.584 0.110 0.000 1.172 210 A CA 2.386 54.469 52.037 0.078 0.000 0.645 210 A CB -1.429 17.603 19.000 0.054 0.000 0.813 210 A HN 0.721 nan 8.150 nan 0.000 0.454 211 N N 0.109 118.859 118.700 0.083 0.000 2.020 211 N HA -0.215 4.525 4.740 0.000 0.000 0.199 211 N C 1.683 177.294 175.510 0.168 0.000 1.059 211 N CA 2.375 55.485 53.050 0.100 0.000 0.877 211 N CB -0.269 38.246 38.487 0.047 0.000 1.078 211 N HN 0.369 nan 8.380 nan 0.000 0.452 212 I N 1.729 122.376 120.570 0.130 0.000 2.208 212 I HA -0.250 3.920 4.170 0.000 0.000 0.245 212 I C 2.526 178.769 176.117 0.210 0.000 1.097 212 I CA 0.766 62.165 61.300 0.165 0.000 1.363 212 I CB -1.239 36.827 38.000 0.109 0.000 1.051 212 I HN 0.291 nan 8.210 nan 0.000 0.413 213 I N 0.632 121.300 120.570 0.164 0.000 2.074 213 I HA -0.408 3.762 4.170 0.000 0.000 0.238 213 I C 2.668 178.895 176.117 0.183 0.000 1.037 213 I CA 2.067 63.456 61.300 0.148 0.000 1.301 213 I CB -1.787 36.289 38.000 0.127 0.000 1.016 213 I HN 0.218 nan 8.210 nan 0.000 0.400 214 Y N 0.727 121.091 120.300 0.108 0.000 2.081 214 Y HA -0.370 4.180 4.550 0.000 0.000 0.280 214 Y C 2.848 178.809 175.900 0.102 0.000 1.163 214 Y CA 2.151 60.309 58.100 0.097 0.000 1.135 214 Y CB -0.938 37.597 38.460 0.126 0.000 0.970 214 Y HN 0.196 nan 8.280 nan 0.000 0.498 215 Y N 0.951 121.318 120.300 0.111 0.000 1.993 215 Y HA -0.385 4.165 4.550 0.000 0.000 0.267 215 Y C 3.041 178.893 175.900 -0.079 0.000 1.155 215 Y CA 2.635 60.735 58.100 0.000 0.000 1.105 215 Y CB -1.296 37.211 38.460 0.080 0.000 0.960 215 Y HN 0.344 nan 8.280 nan 0.000 0.486 216 S N 0.201 115.912 115.700 0.018 0.000 2.377 216 S HA -0.305 4.165 4.470 0.000 0.000 0.224 216 S C 1.998 176.500 174.600 -0.163 0.000 1.042 216 S CA 1.948 60.098 58.200 -0.084 0.000 1.086 216 S CB -1.323 61.892 63.200 0.026 0.000 0.995 216 S HN 0.359 nan 8.310 nan 0.000 0.428 217 L N 2.083 123.232 121.223 -0.123 0.000 2.034 217 L HA -0.144 4.196 4.340 0.000 0.000 0.217 217 L C 2.801 179.532 176.870 -0.233 0.000 1.077 217 L CA 1.908 56.660 54.840 -0.148 0.000 0.769 217 L CB -0.891 41.098 42.059 -0.117 0.000 0.890 217 L HN 0.333 nan 8.230 nan 0.000 0.435 218 K N -0.525 119.654 120.400 -0.369 0.000 2.026 218 K HA -0.131 4.189 4.320 0.000 0.000 0.208 218 K C 1.958 178.380 176.600 -0.298 0.000 1.048 218 K CA 1.095 57.151 56.287 -0.386 0.000 0.929 218 K CB -0.288 31.893 32.500 -0.533 0.000 0.713 218 K HN 0.409 nan 8.250 nan 0.000 0.439 219 E N 0.682 120.665 120.200 -0.361 0.000 2.077 219 E HA -0.132 4.219 4.350 0.000 0.000 0.193 219 E C 2.095 178.585 176.600 -0.183 0.000 0.989 219 E CA 0.715 56.937 56.400 -0.297 0.000 0.800 219 E CB -0.424 29.046 29.700 -0.384 0.000 0.746 219 E HN 0.127 nan 8.360 nan 0.000 0.452 220 S N 0.436 116.034 115.700 -0.169 0.000 2.354 220 S HA -0.168 4.302 4.470 0.000 0.000 0.219 220 S C 2.121 176.658 174.600 -0.104 0.000 1.035 220 S CA 2.168 60.294 58.200 -0.123 0.000 1.037 220 S CB -0.403 62.734 63.200 -0.106 0.000 0.956 220 S HN 0.303 nan 8.310 nan 0.000 0.428 221 T N 1.498 115.993 114.554 -0.099 0.000 2.720 221 T HA -0.109 4.241 4.350 0.000 0.000 0.268 221 T C 1.934 176.614 174.700 -0.032 0.000 1.037 221 T CA 1.935 63.996 62.100 -0.065 0.000 1.144 221 T CB -1.057 67.770 68.868 -0.068 0.000 0.864 221 T HN 0.572 nan 8.240 nan 0.000 0.444 222 T N 1.859 116.394 114.554 -0.032 0.000 2.643 222 T HA -0.118 4.232 4.350 0.000 0.000 0.264 222 T C 2.425 177.144 174.700 0.031 0.000 1.045 222 T CA 1.479 63.617 62.100 0.063 0.000 1.155 222 T CB -0.663 68.236 68.868 0.052 0.000 0.863 222 T HN 0.285 nan 8.240 nan 0.000 0.420 223 S N 0.761 116.434 115.700 -0.044 0.000 2.368 223 S HA -0.212 4.258 4.470 0.000 0.000 0.226 223 S C 2.122 176.652 174.600 -0.116 0.000 1.044 223 S CA 1.677 59.824 58.200 -0.089 0.000 1.062 223 S CB -0.440 62.703 63.200 -0.096 0.000 0.931 223 S HN 0.627 nan 8.310 nan 0.000 0.440 224 E N 0.339 120.475 120.200 -0.107 0.000 2.058 224 E HA -0.222 4.128 4.350 0.000 0.000 0.194 224 E C 2.091 178.634 176.600 -0.096 0.000 0.997 224 E CA 1.168 57.499 56.400 -0.115 0.000 0.801 224 E CB -0.040 29.598 29.700 -0.103 0.000 0.746 224 E HN 0.387 nan 8.360 nan 0.000 0.450 225 Q N 0.150 119.909 119.800 -0.068 0.000 2.119 225 Q HA -0.090 4.250 4.340 0.000 0.000 0.201 225 Q C 2.380 178.270 176.000 -0.182 0.000 0.972 225 Q CA 1.518 57.290 55.803 -0.052 0.000 0.847 225 Q CB -0.191 28.585 28.738 0.063 0.000 0.903 225 Q HN 0.275 nan 8.270 nan 0.000 0.433 226 S N 1.599 117.088 115.700 -0.352 0.000 2.356 226 S HA -0.104 4.366 4.470 0.000 0.000 0.223 226 S C 2.164 176.580 174.600 -0.307 0.000 1.032 226 S CA 1.120 58.961 58.200 -0.599 0.000 1.005 226 S CB -0.490 62.353 63.200 -0.596 0.000 0.867 226 S HN 0.459 nan 8.310 nan 0.000 0.449 227 A N 2.263 124.958 122.820 -0.207 0.000 1.883 227 A HA -0.131 4.189 4.320 0.000 0.000 0.217 227 A C 2.240 179.761 177.584 -0.105 0.000 1.186 227 A CA 1.734 53.688 52.037 -0.138 0.000 0.624 227 A CB -0.680 18.249 19.000 -0.119 0.000 0.822 227 A HN 0.454 nan 8.150 nan 0.000 0.444 228 R N -1.193 119.251 120.500 -0.094 0.000 2.075 228 R HA -0.077 4.263 4.340 0.000 0.000 0.232 228 R C 2.289 178.555 176.300 -0.057 0.000 1.126 228 R CA 1.600 57.666 56.100 -0.057 0.000 0.963 228 R CB -0.308 29.970 30.300 -0.037 0.000 0.858 228 R HN 0.611 nan 8.270 nan 0.000 0.435 229 M N -0.045 119.505 119.600 -0.084 0.000 2.065 229 M HA -0.186 4.294 4.480 0.000 0.000 0.259 229 M C 1.808 178.068 176.300 -0.067 0.000 1.069 229 M CA 2.131 57.388 55.300 -0.072 0.000 1.110 229 M CB -0.136 32.399 32.600 -0.108 0.000 1.328 229 M HN 0.168 nan 8.290 nan 0.000 0.405 230 T N 0.742 115.241 114.554 -0.093 0.000 2.684 230 T HA -0.129 4.221 4.350 0.000 0.000 0.267 230 T C 1.683 176.354 174.700 -0.049 0.000 1.036 230 T CA 1.625 63.681 62.100 -0.073 0.000 1.148 230 T CB -0.428 68.387 68.868 -0.088 0.000 0.863 230 T HN 0.593 nan 8.240 nan 0.000 0.436 231 A N 1.591 124.383 122.820 -0.047 0.000 1.877 231 A HA -0.059 4.261 4.320 0.000 0.000 0.216 231 A C 2.280 179.851 177.584 -0.022 0.000 1.186 231 A CA 1.417 53.435 52.037 -0.031 0.000 0.620 231 A CB -0.481 18.504 19.000 -0.025 0.000 0.822 231 A HN 0.323 nan 8.150 nan 0.000 0.443 232 M N -0.375 119.212 119.600 -0.023 0.000 2.200 232 M HA -0.067 4.413 4.480 0.000 0.000 0.265 232 M C 1.712 178.003 176.300 -0.015 0.000 1.066 232 M CA 1.697 56.988 55.300 -0.015 0.000 1.127 232 M CB -1.553 31.040 32.600 -0.012 0.000 1.379 232 M HN 0.604 nan 8.290 nan 0.000 0.420 233 D N 0.923 121.312 120.400 -0.019 0.000 2.104 233 D HA -0.189 4.451 4.640 0.000 0.000 0.194 233 D C 1.662 177.953 176.300 -0.015 0.000 0.994 233 D CA 1.489 55.480 54.000 -0.016 0.000 0.830 233 D CB 0.033 40.820 40.800 -0.021 0.000 0.959 233 D HN 0.196 nan 8.370 nan 0.000 0.452 234 N N -0.154 118.536 118.700 -0.017 0.000 2.188 234 N HA -0.063 4.677 4.740 0.000 0.000 0.184 234 N C 1.662 177.165 175.510 -0.011 0.000 1.018 234 N CA 1.271 54.312 53.050 -0.014 0.000 0.858 234 N CB -0.477 38.000 38.487 -0.017 0.000 0.989 234 N HN 0.327 nan 8.380 nan 0.000 0.426 235 A N 0.715 123.528 122.820 -0.011 0.000 1.930 235 A HA -0.094 4.226 4.320 0.000 0.000 0.217 235 A C 2.372 179.952 177.584 -0.007 0.000 1.175 235 A CA 1.812 53.844 52.037 -0.008 0.000 0.627 235 A CB -0.593 18.403 19.000 -0.008 0.000 0.815 235 A HN 0.440 nan 8.150 nan 0.000 0.443 236 S N -0.155 115.540 115.700 -0.008 0.000 2.406 236 S HA -0.102 4.368 4.470 0.000 0.000 0.228 236 S C 1.811 176.407 174.600 -0.007 0.000 1.020 236 S CA 1.297 59.492 58.200 -0.007 0.000 0.965 236 S CB -0.233 62.963 63.200 -0.007 0.000 0.798 236 S HN 0.561 nan 8.310 nan 0.000 0.488 237 K N 1.629 122.025 120.400 -0.007 0.000 2.026 237 K HA 0.028 4.348 4.320 0.000 0.000 0.208 237 K C 2.038 178.634 176.600 -0.006 0.000 1.048 237 K CA 1.443 57.726 56.287 -0.006 0.000 0.929 237 K CB -0.253 32.243 32.500 -0.007 0.000 0.713 237 K HN 0.264 nan 8.250 nan 0.000 0.439 238 N N 0.763 119.459 118.700 -0.006 0.000 2.149 238 N HA -0.165 4.575 4.740 0.000 0.000 0.188 238 N C 1.603 177.111 175.510 -0.003 0.000 1.019 238 N CA 1.442 54.489 53.050 -0.004 0.000 0.857 238 N CB -0.325 38.160 38.487 -0.004 0.000 0.997 238 N HN 0.215 nan 8.380 nan 0.000 0.426 239 A N 0.139 122.957 122.820 -0.005 0.000 1.898 239 A HA -0.032 4.288 4.320 0.000 0.000 0.216 239 A C 2.533 180.113 177.584 -0.006 0.000 1.181 239 A CA 1.431 53.465 52.037 -0.005 0.000 0.620 239 A CB -0.729 18.268 19.000 -0.006 0.000 0.819 239 A HN 0.225 nan 8.150 nan 0.000 0.442 240 S N -0.194 115.502 115.700 -0.006 0.000 2.353 240 S HA -0.207 4.264 4.470 0.000 0.000 0.222 240 S C 1.908 176.505 174.600 -0.005 0.000 1.035 240 S CA 1.869 60.065 58.200 -0.007 0.000 1.025 240 S CB -0.329 62.867 63.200 -0.006 0.000 0.902 240 S HN 0.730 nan 8.310 nan 0.000 0.440 241 E N 0.686 120.884 120.200 -0.003 0.000 2.077 241 E HA -0.164 4.186 4.350 0.000 0.000 0.193 241 E C 2.087 178.688 176.600 0.002 0.000 0.989 241 E CA 1.165 57.565 56.400 -0.001 0.000 0.800 241 E CB -0.236 29.463 29.700 -0.000 0.000 0.746 241 E HN 0.475 nan 8.360 nan 0.000 0.452 242 M N 0.618 120.218 119.600 0.001 0.000 2.213 242 M HA -0.157 4.323 4.480 0.000 0.000 0.263 242 M C 2.000 178.303 176.300 0.004 0.000 1.062 242 M CA 1.431 56.734 55.300 0.004 0.000 1.105 242 M CB 0.040 32.642 32.600 0.003 0.000 1.385 242 M HN 0.101 nan 8.290 nan 0.000 0.417 243 I N 0.308 120.876 120.570 -0.002 0.000 2.202 243 I HA -0.317 3.853 4.170 0.000 0.000 0.242 243 I C 1.863 177.977 176.117 -0.004 0.000 1.091 243 I CA 1.256 62.551 61.300 -0.008 0.000 1.368 243 I CB -0.609 37.382 38.000 -0.016 0.000 1.058 243 I HN 0.275 nan 8.210 nan 0.000 0.410 244 D N 0.941 121.340 120.400 -0.002 0.000 2.116 244 D HA -0.261 4.379 4.640 0.000 0.000 0.193 244 D C 2.044 178.351 176.300 0.013 0.000 0.998 244 D CA 1.437 55.438 54.000 0.002 0.000 0.836 244 D CB -0.288 40.513 40.800 0.002 0.000 0.951 244 D HN 0.324 nan 8.370 nan 0.000 0.449 245 K N 0.570 120.978 120.400 0.014 0.000 2.097 245 K HA -0.073 4.247 4.320 0.000 0.000 0.205 245 K C 2.315 178.936 176.600 0.035 0.000 1.050 245 K CA 0.570 56.869 56.287 0.021 0.000 0.938 245 K CB -0.120 32.390 32.500 0.016 0.000 0.718 245 K HN 0.087 nan 8.250 nan 0.000 0.442 246 L N 0.584 121.829 121.223 0.036 0.000 2.109 246 L HA -0.120 4.220 4.340 0.000 0.000 0.207 246 L C 2.195 179.121 176.870 0.094 0.000 1.086 246 L CA 1.334 56.209 54.840 0.059 0.000 0.760 246 L CB -0.318 41.765 42.059 0.041 0.000 0.910 246 L HN 0.275 nan 8.230 nan 0.000 0.437 247 T N 0.146 114.732 114.554 0.053 0.000 2.833 247 T HA -0.155 4.195 4.350 0.000 0.000 0.269 247 T C 1.902 176.672 174.700 0.118 0.000 1.054 247 T CA 1.112 63.248 62.100 0.060 0.000 1.135 247 T CB -0.155 68.714 68.868 0.001 0.000 0.869 247 T HN 0.198 nan 8.240 nan 0.000 0.466 248 L N 0.530 121.800 121.223 0.079 0.000 2.072 248 L HA -0.072 4.268 4.340 0.000 0.000 0.205 248 L C 2.954 179.873 176.870 0.081 0.000 1.079 248 L CA 1.106 55.988 54.840 0.070 0.000 0.752 248 L CB -1.022 41.062 42.059 0.041 0.000 0.906 248 L HN 0.224 nan 8.230 nan 0.000 0.436 249 T N -0.201 114.403 114.554 0.083 0.000 2.746 249 T HA -0.213 4.137 4.350 0.000 0.000 0.267 249 T C 1.610 176.359 174.700 0.080 0.000 1.039 249 T CA 1.433 63.572 62.100 0.065 0.000 1.142 249 T CB -0.352 68.550 68.868 0.057 0.000 0.866 249 T HN 0.190 nan 8.240 nan 0.000 0.444 250 F N 3.014 122.963 119.950 -0.001 0.000 2.069 250 F HA -0.182 4.345 4.527 0.000 0.000 0.298 250 F C 2.153 177.952 175.800 -0.001 0.000 1.113 250 F CA 1.405 59.405 58.000 -0.001 0.000 1.214 250 F CB -0.402 38.598 39.000 -0.001 0.000 0.978 250 F HN 0.076 nan 8.300 nan 0.000 0.474 251 N N 0.399 119.252 118.700 0.256 0.000 2.309 251 N HA -0.126 4.614 4.740 0.000 0.000 0.182 251 N C 1.908 177.432 175.510 0.023 0.000 1.018 251 N CA 1.084 54.218 53.050 0.140 0.000 0.876 251 N CB -0.363 38.212 38.487 0.147 0.000 0.972 251 N HN 0.419 nan 8.380 nan 0.000 0.434 252 R N 0.172 120.678 120.500 0.009 0.000 2.066 252 R HA 0.013 4.353 4.340 0.000 0.000 0.232 252 R C 2.097 178.363 176.300 -0.057 0.000 1.131 252 R CA 1.525 57.616 56.100 -0.016 0.000 0.955 252 R CB -0.473 29.822 30.300 -0.007 0.000 0.851 252 R HN 0.179 nan 8.270 nan 0.000 0.432 253 T N 0.859 115.353 114.554 -0.100 0.000 2.746 253 T HA -0.180 4.170 4.350 0.000 0.000 0.267 253 T C 1.773 176.360 174.700 -0.188 0.000 1.039 253 T CA 1.256 63.267 62.100 -0.148 0.000 1.142 253 T CB -0.206 68.537 68.868 -0.208 0.000 0.866 253 T HN 0.273 nan 8.240 nan 0.000 0.444 254 R N 0.959 121.303 120.500 -0.259 0.000 2.091 254 R HA -0.129 4.211 4.340 0.000 0.000 0.238 254 R C 2.402 178.641 176.300 -0.100 0.000 1.136 254 R CA 1.566 57.532 56.100 -0.222 0.000 0.959 254 R CB -0.172 30.009 30.300 -0.199 0.000 0.856 254 R HN 0.516 nan 8.270 nan 0.000 0.437 255 Q N -0.534 119.227 119.800 -0.065 0.000 2.083 255 Q HA -0.044 4.296 4.340 0.000 0.000 0.198 255 Q C 2.145 178.122 176.000 -0.039 0.000 0.969 255 Q CA 1.347 57.129 55.803 -0.035 0.000 0.838 255 Q CB -0.030 28.698 28.738 -0.017 0.000 0.900 255 Q HN 0.424 nan 8.270 nan 0.000 0.436 256 A N 0.408 123.199 122.820 -0.048 0.000 1.933 256 A HA -0.123 4.198 4.320 0.000 0.000 0.218 256 A C 2.301 179.858 177.584 -0.044 0.000 1.175 256 A CA 1.108 53.120 52.037 -0.041 0.000 0.628 256 A CB -0.601 18.374 19.000 -0.042 0.000 0.814 256 A HN 0.203 nan 8.150 nan 0.000 0.444 257 V N 0.121 119.999 119.914 -0.061 0.000 2.358 257 V HA -0.253 3.867 4.120 0.000 0.000 0.246 257 V C 2.403 178.473 176.094 -0.041 0.000 1.047 257 V CA 1.965 64.231 62.300 -0.057 0.000 1.035 257 V CB -0.560 31.214 31.823 -0.081 0.000 0.658 257 V HN 0.582 nan 8.190 nan 0.000 0.452 258 I N -0.323 120.224 120.570 -0.038 0.000 2.142 258 I HA -0.250 3.920 4.170 0.000 0.000 0.240 258 I C 2.559 178.665 176.117 -0.019 0.000 1.078 258 I CA 1.972 63.258 61.300 -0.025 0.000 1.343 258 I CB -0.701 37.287 38.000 -0.019 0.000 1.046 258 I HN 0.301 nan 8.210 nan 0.000 0.405 259 T N 0.653 115.195 114.554 -0.019 0.000 2.665 259 T HA -0.279 4.071 4.350 0.000 0.000 0.268 259 T C 1.924 176.615 174.700 -0.015 0.000 1.035 259 T CA 1.834 63.925 62.100 -0.015 0.000 1.151 259 T CB -0.264 68.595 68.868 -0.015 0.000 0.862 259 T HN 0.330 nan 8.240 nan 0.000 0.438 260 K N 0.972 121.360 120.400 -0.019 0.000 2.057 260 K HA -0.155 4.165 4.320 0.000 0.000 0.207 260 K C 2.356 178.946 176.600 -0.016 0.000 1.049 260 K CA 1.694 57.971 56.287 -0.018 0.000 0.931 260 K CB -0.128 32.358 32.500 -0.022 0.000 0.714 260 K HN 0.454 nan 8.250 nan 0.000 0.440 261 E N 0.273 120.463 120.200 -0.017 0.000 2.072 261 E HA -0.198 4.152 4.350 0.000 0.000 0.191 261 E C 2.067 178.660 176.600 -0.011 0.000 0.985 261 E CA 0.787 57.178 56.400 -0.014 0.000 0.801 261 E CB -0.021 29.670 29.700 -0.015 0.000 0.750 261 E HN 0.232 nan 8.360 nan 0.000 0.452 262 L N 1.232 122.448 121.223 -0.011 0.000 2.046 262 L HA -0.102 4.238 4.340 0.000 0.000 0.208 262 L C 2.138 179.003 176.870 -0.007 0.000 1.077 262 L CA 1.497 56.332 54.840 -0.008 0.000 0.747 262 L CB -0.548 41.507 42.059 -0.007 0.000 0.896 262 L HN 0.286 nan 8.230 nan 0.000 0.432 263 I N -0.827 119.739 120.570 -0.008 0.000 2.394 263 I HA -0.264 3.906 4.170 0.000 0.000 0.251 263 I C 2.263 178.376 176.117 -0.007 0.000 1.136 263 I CA 0.849 62.145 61.300 -0.007 0.000 1.425 263 I CB -0.239 37.756 38.000 -0.008 0.000 1.079 263 I HN 0.350 nan 8.210 nan 0.000 0.425 264 E N 1.040 121.236 120.200 -0.008 0.000 2.077 264 E HA -0.210 4.140 4.350 0.000 0.000 0.193 264 E C 2.300 178.896 176.600 -0.006 0.000 0.989 264 E CA 1.303 57.699 56.400 -0.007 0.000 0.800 264 E CB -0.090 29.606 29.700 -0.008 0.000 0.746 264 E HN 0.489 nan 8.360 nan 0.000 0.452 265 I N 1.071 121.638 120.570 -0.006 0.000 2.163 265 I HA -0.282 3.888 4.170 0.000 0.000 0.243 265 I C 2.277 178.392 176.117 -0.004 0.000 1.085 265 I CA 0.765 62.062 61.300 -0.005 0.000 1.347 265 I CB -0.231 37.766 38.000 -0.004 0.000 1.044 265 I HN 0.152 nan 8.210 nan 0.000 0.408 266 I N 0.375 120.943 120.570 -0.004 0.000 2.202 266 I HA -0.222 3.948 4.170 0.000 0.000 0.242 266 I C 2.687 178.802 176.117 -0.004 0.000 1.091 266 I CA 1.497 62.795 61.300 -0.004 0.000 1.368 266 I CB -1.214 36.784 38.000 -0.004 0.000 1.058 266 I HN 0.173 nan 8.210 nan 0.000 0.410 267 S N 0.993 116.691 115.700 -0.004 0.000 2.383 267 S HA -0.131 4.339 4.470 0.000 0.000 0.229 267 S C 2.108 176.706 174.600 -0.003 0.000 1.030 267 S CA 1.377 59.575 58.200 -0.004 0.000 1.002 267 S CB -0.710 62.487 63.200 -0.004 0.000 0.829 267 S HN 0.627 nan 8.310 nan 0.000 0.467 268 G N 1.180 109.977 108.800 -0.004 0.000 2.394 268 G HA2 0.044 4.004 3.960 0.000 0.000 0.215 268 G HA3 0.044 4.004 3.960 0.000 0.000 0.215 268 G C 1.569 176.468 174.900 -0.003 0.000 1.165 268 G CA 0.764 45.862 45.100 -0.003 0.000 0.784 268 G HN 0.568 nan 8.290 nan 0.000 0.535 269 A N 1.343 124.161 122.820 -0.003 0.000 1.877 269 A HA 0.239 4.559 4.320 0.000 0.000 0.216 269 A C 2.814 180.396 177.584 -0.002 0.000 1.186 269 A CA 2.388 54.423 52.037 -0.002 0.000 0.620 269 A CB -0.894 18.105 19.000 -0.002 0.000 0.822 269 A HN 0.802 nan 8.150 nan 0.000 0.443 270 A N -0.362 122.457 122.820 -0.002 0.000 1.972 270 A HA 0.229 4.549 4.320 0.000 0.000 0.219 270 A C 2.276 179.858 177.584 -0.002 0.000 1.169 270 A CA 1.734 53.770 52.037 -0.002 0.000 0.635 270 A CB -0.809 18.190 19.000 -0.002 0.000 0.810 270 A HN 1.135 nan 8.150 nan 0.000 0.446 271 A N -0.847 121.972 122.820 -0.002 0.000 2.239 271 A HA 0.394 4.714 4.320 0.000 0.000 0.209 271 A C 1.005 178.588 177.584 -0.002 0.000 1.171 271 A CA 0.063 52.099 52.037 -0.002 0.000 0.768 271 A CB -0.472 18.526 19.000 -0.002 0.000 0.790 271 A HN 0.467 nan 8.150 nan 0.000 0.478 272 L N 0.000 121.222 121.223 -0.002 0.000 2.949 272 L HA 0.000 4.340 4.340 0.000 0.000 0.249 272 L CA 0.000 54.839 54.840 -0.002 0.000 0.813 272 L CB 0.000 42.058 42.059 -0.002 0.000 0.961 272 L HN 0.000 nan 8.230 nan 0.000 0.502