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 2x2v_1_C DATA FIRST_RESID 2 DATA SEQUENCE AFLGAAIAAG LAAVAGAIAV AIIVKATIEG TTRQPELRGT LQTLMFIGVP DATA SEQUENCE LAEAVPIIAI VISLLILF 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.440 177.584 -0.241 0.000 1.274 2 A CA 0.000 51.889 52.037 -0.246 0.000 0.836 2 A CB 0.000 18.751 19.000 -0.416 0.000 0.831 3 F N 0.487 120.404 119.950 -0.054 0.000 2.075 3 F HA -0.086 4.438 4.527 -0.005 0.000 0.297 3 F C 2.156 177.932 175.800 -0.040 0.000 1.113 3 F CA 1.835 59.801 58.000 -0.056 0.000 1.218 3 F CB -0.261 38.709 39.000 -0.050 0.000 0.984 3 F HN 0.329 nan 8.300 nan 0.000 0.472 4 L N 0.732 122.058 121.223 0.171 0.000 2.042 4 L HA -0.077 4.260 4.340 -0.004 0.000 0.210 4 L C 2.371 179.267 176.870 0.043 0.000 1.076 4 L CA 2.146 57.037 54.840 0.086 0.000 0.749 4 L CB -1.373 40.725 42.059 0.066 0.000 0.893 4 L HN 0.128 nan 8.230 nan 0.000 0.432 5 G N -1.155 107.656 108.800 0.018 0.000 2.421 5 G HA2 -0.252 3.706 3.960 -0.004 0.000 0.216 5 G HA3 -0.252 3.706 3.960 -0.004 0.000 0.216 5 G C 1.606 176.504 174.900 -0.003 0.000 1.171 5 G CA 0.814 45.912 45.100 -0.003 0.000 0.775 5 G HN 0.637 nan 8.290 nan 0.000 0.543 6 A N 1.104 123.916 122.820 -0.013 0.000 1.933 6 A HA 0.263 4.580 4.320 -0.004 0.000 0.218 6 A C 2.793 180.387 177.584 0.016 0.000 1.175 6 A CA 2.265 54.297 52.037 -0.009 0.000 0.628 6 A CB -0.724 18.255 19.000 -0.036 0.000 0.814 6 A HN 0.791 nan 8.150 nan 0.000 0.444 7 A N -0.143 122.696 122.820 0.032 0.000 1.930 7 A HA -0.031 4.286 4.320 -0.004 0.000 0.217 7 A C 2.099 179.697 177.584 0.023 0.000 1.175 7 A CA 1.423 53.480 52.037 0.033 0.000 0.627 7 A CB -0.531 18.494 19.000 0.042 0.000 0.815 7 A HN 0.501 nan 8.150 nan 0.000 0.443 8 I N -0.439 120.143 120.570 0.020 0.000 2.252 8 I HA -0.234 3.933 4.170 -0.004 0.000 0.245 8 I C 2.950 179.075 176.117 0.013 0.000 1.102 8 I CA 0.983 62.292 61.300 0.015 0.000 1.385 8 I CB -0.363 37.645 38.000 0.013 0.000 1.064 8 I HN 0.363 nan 8.210 nan 0.000 0.414 9 A N 0.808 123.635 122.820 0.013 0.000 1.873 9 A HA -0.096 4.221 4.320 -0.004 0.000 0.215 9 A C 2.523 180.117 177.584 0.017 0.000 1.186 9 A CA 1.752 53.797 52.037 0.013 0.000 0.616 9 A CB -0.728 18.279 19.000 0.011 0.000 0.823 9 A HN 0.412 nan 8.150 nan 0.000 0.442 10 A N -0.672 122.160 122.820 0.020 0.000 1.929 10 A HA 0.215 4.532 4.320 -0.004 0.000 0.216 10 A C 2.335 179.931 177.584 0.020 0.000 1.176 10 A CA 1.727 53.778 52.037 0.023 0.000 0.628 10 A CB -1.148 17.870 19.000 0.029 0.000 0.816 10 A HN 0.659 nan 8.150 nan 0.000 0.444 11 G N -0.302 108.510 108.800 0.018 0.000 2.394 11 G HA2 -0.067 3.891 3.960 -0.004 0.000 0.215 11 G HA3 -0.067 3.891 3.960 -0.004 0.000 0.215 11 G C 1.522 176.430 174.900 0.014 0.000 1.165 11 G CA 0.842 45.952 45.100 0.016 0.000 0.784 11 G HN 0.403 nan 8.290 nan 0.000 0.535 12 L N 0.648 121.879 121.223 0.013 0.000 2.141 12 L HA 0.001 4.338 4.340 -0.004 0.000 0.209 12 L C 3.335 180.212 176.870 0.012 0.000 1.094 12 L CA 0.852 55.698 54.840 0.011 0.000 0.763 12 L CB -0.288 41.777 42.059 0.010 0.000 0.908 12 L HN 0.308 nan 8.230 nan 0.000 0.437 13 A N -0.024 122.804 122.820 0.014 0.000 1.969 13 A HA -0.093 4.224 4.320 -0.004 0.000 0.218 13 A C 2.508 180.101 177.584 0.015 0.000 1.169 13 A CA 1.529 53.575 52.037 0.015 0.000 0.635 13 A CB -0.480 18.530 19.000 0.017 0.000 0.810 13 A HN 0.387 nan 8.150 nan 0.000 0.445 14 A N -0.551 122.279 122.820 0.016 0.000 1.897 14 A HA 0.065 4.383 4.320 -0.004 0.000 0.215 14 A C 2.194 179.786 177.584 0.013 0.000 1.181 14 A CA 1.595 53.641 52.037 0.015 0.000 0.620 14 A CB -0.834 18.175 19.000 0.016 0.000 0.821 14 A HN 0.344 nan 8.150 nan 0.000 0.443 15 V N 0.039 119.960 119.914 0.012 0.000 2.343 15 V HA -0.243 3.874 4.120 -0.004 0.000 0.247 15 V C 3.054 179.154 176.094 0.010 0.000 1.051 15 V CA 1.906 64.212 62.300 0.010 0.000 1.036 15 V CB -1.299 30.529 31.823 0.009 0.000 0.654 15 V HN 0.608 nan 8.190 nan 0.000 0.451 16 A N 0.629 123.455 122.820 0.010 0.000 1.865 16 A HA -0.125 4.193 4.320 -0.004 0.000 0.217 16 A C 2.434 180.025 177.584 0.011 0.000 1.191 16 A CA 2.186 54.229 52.037 0.010 0.000 0.623 16 A CB -1.362 17.644 19.000 0.010 0.000 0.826 16 A HN 0.519 nan 8.150 nan 0.000 0.444 17 G N -0.872 107.936 108.800 0.013 0.000 2.402 17 G HA2 0.068 4.025 3.960 -0.004 0.000 0.216 17 G HA3 0.068 4.025 3.960 -0.004 0.000 0.216 17 G C 1.768 176.677 174.900 0.014 0.000 1.162 17 G CA 1.492 46.601 45.100 0.015 0.000 0.777 17 G HN 0.806 nan 8.290 nan 0.000 0.539 18 A N 1.164 123.992 122.820 0.013 0.000 1.865 18 A HA -0.023 4.294 4.320 -0.004 0.000 0.217 18 A C 2.338 179.928 177.584 0.009 0.000 1.191 18 A CA 1.653 53.697 52.037 0.012 0.000 0.623 18 A CB -0.368 18.639 19.000 0.011 0.000 0.826 18 A HN 0.258 nan 8.150 nan 0.000 0.444 19 I N 0.063 120.638 120.570 0.008 0.000 2.226 19 I HA -0.213 3.955 4.170 -0.004 0.000 0.245 19 I C 2.946 179.066 176.117 0.005 0.000 1.100 19 I CA 1.317 62.620 61.300 0.005 0.000 1.374 19 I CB -1.795 36.208 38.000 0.005 0.000 1.057 19 I HN 0.362 nan 8.210 nan 0.000 0.413 20 A N 0.729 123.553 122.820 0.006 0.000 1.883 20 A HA -0.155 4.163 4.320 -0.004 0.000 0.217 20 A C 2.590 180.177 177.584 0.005 0.000 1.186 20 A CA 1.999 54.039 52.037 0.006 0.000 0.624 20 A CB -1.080 17.925 19.000 0.008 0.000 0.822 20 A HN 0.231 nan 8.150 nan 0.000 0.444 21 V N -0.113 119.806 119.914 0.008 0.000 2.287 21 V HA -0.286 3.832 4.120 -0.004 0.000 0.248 21 V C 3.076 179.171 176.094 0.001 0.000 1.053 21 V CA 2.088 64.394 62.300 0.009 0.000 1.027 21 V CB -1.262 30.571 31.823 0.017 0.000 0.646 21 V HN 0.645 nan 8.190 nan 0.000 0.447 22 A N -0.103 122.718 122.820 0.002 0.000 1.883 22 A HA -0.216 4.102 4.320 -0.004 0.000 0.217 22 A C 2.167 179.748 177.584 -0.007 0.000 1.186 22 A CA 2.136 54.172 52.037 -0.002 0.000 0.624 22 A CB -0.622 18.378 19.000 0.001 0.000 0.822 22 A HN 0.508 nan 8.150 nan 0.000 0.444 23 I N -0.322 120.245 120.570 -0.005 0.000 2.194 23 I HA -0.304 3.863 4.170 -0.004 0.000 0.246 23 I C 2.322 178.431 176.117 -0.014 0.000 1.093 23 I CA 1.519 62.814 61.300 -0.008 0.000 1.355 23 I CB -0.308 37.689 38.000 -0.005 0.000 1.046 23 I HN 0.344 nan 8.210 nan 0.000 0.413 24 I N -0.364 120.197 120.570 -0.015 0.000 2.233 24 I HA -0.216 3.952 4.170 -0.004 0.000 0.243 24 I C 2.466 178.560 176.117 -0.038 0.000 1.093 24 I CA 1.030 62.315 61.300 -0.024 0.000 1.380 24 I CB -0.276 37.712 38.000 -0.020 0.000 1.067 24 I HN 0.002 nan 8.210 nan 0.000 0.413 25 V N 1.184 121.077 119.914 -0.035 0.000 2.407 25 V HA -0.296 3.822 4.120 -0.004 0.000 0.248 25 V C 2.521 178.592 176.094 -0.038 0.000 1.055 25 V CA 1.837 64.111 62.300 -0.044 0.000 1.049 25 V CB -0.746 31.059 31.823 -0.030 0.000 0.662 25 V HN 0.425 nan 8.190 nan 0.000 0.455 26 K N 0.589 120.973 120.400 -0.026 0.000 2.009 26 K HA -0.218 4.099 4.320 -0.004 0.000 0.210 26 K C 2.242 178.826 176.600 -0.026 0.000 1.049 26 K CA 1.742 58.016 56.287 -0.022 0.000 0.929 26 K CB -0.404 32.087 32.500 -0.015 0.000 0.714 26 K HN 0.397 nan 8.250 nan 0.000 0.440 27 A N 0.756 123.559 122.820 -0.027 0.000 1.892 27 A HA -0.190 4.127 4.320 -0.004 0.000 0.218 27 A C 2.220 179.781 177.584 -0.038 0.000 1.188 27 A CA 2.460 54.480 52.037 -0.028 0.000 0.631 27 A CB -1.218 17.766 19.000 -0.027 0.000 0.822 27 A HN 0.521 nan 8.150 nan 0.000 0.447 28 T N 0.203 114.726 114.554 -0.052 0.000 2.746 28 T HA -0.099 4.248 4.350 -0.004 0.000 0.267 28 T C 1.807 176.474 174.700 -0.055 0.000 1.039 28 T CA 1.533 63.592 62.100 -0.068 0.000 1.142 28 T CB -0.416 68.388 68.868 -0.106 0.000 0.866 28 T HN 0.437 nan 8.240 nan 0.000 0.444 29 I N 0.941 121.483 120.570 -0.046 0.000 2.179 29 I HA -0.164 4.004 4.170 -0.004 0.000 0.242 29 I C 2.688 178.789 176.117 -0.027 0.000 1.088 29 I CA 1.414 62.693 61.300 -0.034 0.000 1.357 29 I CB -0.382 37.601 38.000 -0.027 0.000 1.051 29 I HN 0.316 nan 8.210 nan 0.000 0.409 30 E N 0.700 120.886 120.200 -0.024 0.000 2.077 30 E HA -0.177 4.171 4.350 -0.004 0.000 0.193 30 E C 2.300 178.888 176.600 -0.019 0.000 0.989 30 E CA 1.271 57.659 56.400 -0.019 0.000 0.800 30 E CB -0.353 29.337 29.700 -0.017 0.000 0.746 30 E HN 0.613 nan 8.360 nan 0.000 0.452 31 G N 0.665 109.451 108.800 -0.024 0.000 2.402 31 G HA2 -0.247 3.710 3.960 -0.004 0.000 0.216 31 G HA3 -0.247 3.710 3.960 -0.004 0.000 0.216 31 G C 1.642 176.528 174.900 -0.022 0.000 1.162 31 G CA 1.227 46.313 45.100 -0.023 0.000 0.777 31 G HN 0.176 nan 8.290 nan 0.000 0.539 32 T N 0.933 115.470 114.554 -0.027 0.000 2.788 32 T HA -0.094 4.253 4.350 -0.004 0.000 0.268 32 T C 2.592 177.281 174.700 -0.017 0.000 1.044 32 T CA 1.700 63.786 62.100 -0.024 0.000 1.139 32 T CB -0.385 68.465 68.868 -0.030 0.000 0.867 32 T HN 0.281 nan 8.240 nan 0.000 0.454 33 T N 1.108 115.652 114.554 -0.016 0.000 2.867 33 T HA 0.000 4.348 4.350 -0.004 0.000 0.268 33 T C 2.060 176.754 174.700 -0.010 0.000 1.057 33 T CA 0.869 62.962 62.100 -0.012 0.000 1.136 33 T CB -0.048 68.813 68.868 -0.012 0.000 0.874 33 T HN 0.247 nan 8.240 nan 0.000 0.466 34 R N -0.050 120.443 120.500 -0.011 0.000 2.210 34 R HA 0.188 4.526 4.340 -0.004 0.000 0.203 34 R C 0.408 176.703 176.300 -0.009 0.000 1.010 34 R CA 0.664 56.758 56.100 -0.009 0.000 1.008 34 R CB 0.392 30.686 30.300 -0.010 0.000 0.923 34 R HN 0.057 nan 8.270 nan 0.000 0.469 35 Q N -1.368 118.426 119.800 -0.010 0.000 3.825 35 Q HA 0.196 4.533 4.340 -0.004 0.000 0.218 35 Q C -2.330 173.664 176.000 -0.010 0.000 0.882 35 Q CA -1.435 54.362 55.803 -0.009 0.000 0.766 35 Q CB 1.572 30.305 28.738 -0.009 0.000 1.497 35 Q HN -0.067 nan 8.270 nan 0.000 0.428 36 P HA -0.208 nan 4.420 nan 0.000 0.217 36 P C 0.278 177.574 177.300 -0.006 0.000 1.148 36 P CA 1.287 64.383 63.100 -0.008 0.000 0.828 36 P CB 0.507 32.203 31.700 -0.005 0.000 0.783 37 E N -0.783 119.415 120.200 -0.005 0.000 2.153 37 E HA -0.138 4.210 4.350 -0.004 0.000 0.194 37 E C 1.393 177.991 176.600 -0.004 0.000 0.988 37 E CA 0.849 57.247 56.400 -0.003 0.000 0.811 37 E CB -1.152 28.547 29.700 -0.002 0.000 0.746 37 E HN 0.167 nan 8.360 nan 0.000 0.466 38 L N 0.821 122.040 121.223 -0.007 0.000 2.599 38 L HA 0.134 4.471 4.340 -0.004 0.000 0.230 38 L C 1.998 178.860 176.870 -0.013 0.000 1.141 38 L CA 0.665 55.499 54.840 -0.009 0.000 0.877 38 L CB -0.788 41.264 42.059 -0.012 0.000 1.009 38 L HN 0.118 nan 8.230 nan 0.000 0.447 39 R N 0.405 120.898 120.500 -0.013 0.000 2.224 39 R HA -0.281 4.057 4.340 -0.004 0.000 0.255 39 R C 1.939 178.227 176.300 -0.020 0.000 1.130 39 R CA 2.258 58.347 56.100 -0.018 0.000 0.957 39 R CB -0.656 29.638 30.300 -0.009 0.000 0.907 39 R HN 0.431 nan 8.270 nan 0.000 0.446 40 G N -1.204 107.593 108.800 -0.004 0.000 2.394 40 G HA2 -0.172 3.785 3.960 -0.004 0.000 0.215 40 G HA3 -0.172 3.785 3.960 -0.004 0.000 0.215 40 G C 1.396 176.298 174.900 0.004 0.000 1.165 40 G CA 0.985 46.090 45.100 0.009 0.000 0.784 40 G HN 0.394 nan 8.290 nan 0.000 0.535 41 T N 1.578 116.131 114.554 -0.002 0.000 2.684 41 T HA -0.084 4.264 4.350 -0.004 0.000 0.267 41 T C 2.403 177.090 174.700 -0.022 0.000 1.036 41 T CA 1.050 63.148 62.100 -0.004 0.000 1.148 41 T CB -0.248 68.617 68.868 -0.005 0.000 0.863 41 T HN 0.136 nan 8.240 nan 0.000 0.436 42 L N 0.670 121.871 121.223 -0.037 0.000 2.141 42 L HA -0.083 4.254 4.340 -0.004 0.000 0.209 42 L C 2.813 179.616 176.870 -0.111 0.000 1.094 42 L CA 1.267 56.071 54.840 -0.061 0.000 0.763 42 L CB -0.558 41.467 42.059 -0.057 0.000 0.908 42 L HN 0.337 nan 8.230 nan 0.000 0.437 43 Q N -0.337 119.387 119.800 -0.128 0.000 2.230 43 Q HA -0.148 4.189 4.340 -0.004 0.000 0.202 43 Q C 1.943 177.773 176.000 -0.283 0.000 0.963 43 Q CA 1.635 57.277 55.803 -0.270 0.000 0.866 43 Q CB 0.165 28.790 28.738 -0.189 0.000 0.931 43 Q HN 0.410 nan 8.270 nan 0.000 0.452 44 T N 1.047 115.568 114.554 -0.056 0.000 2.770 44 T HA -0.061 4.287 4.350 -0.004 0.000 0.263 44 T C 1.773 176.486 174.700 0.021 0.000 1.039 44 T CA 0.837 62.975 62.100 0.063 0.000 1.142 44 T CB -0.163 68.750 68.868 0.075 0.000 0.868 44 T HN 0.237 nan 8.240 nan 0.000 0.435 45 L N 0.757 121.964 121.223 -0.026 0.000 2.043 45 L HA -0.183 4.155 4.340 -0.004 0.000 0.212 45 L C 2.689 179.530 176.870 -0.048 0.000 1.075 45 L CA 1.585 56.410 54.840 -0.026 0.000 0.752 45 L CB -0.518 41.520 42.059 -0.035 0.000 0.891 45 L HN 0.336 nan 8.230 nan 0.000 0.432 46 M N -1.107 118.409 119.600 -0.140 0.000 2.159 46 M HA -0.237 4.241 4.480 -0.004 0.000 0.263 46 M C 1.963 178.195 176.300 -0.114 0.000 1.063 46 M CA 1.878 57.063 55.300 -0.191 0.000 1.110 46 M CB -0.022 32.367 32.600 -0.352 0.000 1.374 46 M HN 0.077 nan 8.290 nan 0.000 0.411 47 F N 0.170 120.121 119.950 0.001 0.000 2.456 47 F HA 0.037 4.564 4.527 -0.001 0.000 0.298 47 F C 1.912 177.713 175.800 0.001 0.000 1.104 47 F CA 0.690 58.691 58.000 0.001 0.000 1.435 47 F CB -0.594 38.407 39.000 0.001 0.000 1.078 47 F HN 0.144 nan 8.300 nan 0.000 0.546 48 I N -0.962 119.704 120.570 0.160 0.000 2.339 48 I HA -0.068 4.100 4.170 -0.004 0.000 0.245 48 I C 2.700 178.855 176.117 0.064 0.000 1.096 48 I CA 1.198 62.554 61.300 0.093 0.000 1.408 48 I CB -1.000 37.036 38.000 0.061 0.000 1.092 48 I HN 0.106 nan 8.210 nan 0.000 0.423 49 G N 0.614 109.441 108.800 0.044 0.000 2.402 49 G HA2 -0.155 3.803 3.960 -0.004 0.000 0.216 49 G HA3 -0.155 3.803 3.960 -0.004 0.000 0.216 49 G C 1.716 176.636 174.900 0.033 0.000 1.162 49 G CA 0.691 45.807 45.100 0.026 0.000 0.777 49 G HN 0.186 nan 8.290 nan 0.000 0.539 50 V N 2.105 122.049 119.914 0.050 0.000 2.261 50 V HA -0.115 4.002 4.120 -0.004 0.000 0.246 50 V C 0.422 176.548 176.094 0.054 0.000 1.047 50 V CA 2.329 64.662 62.300 0.055 0.000 1.015 50 V CB -1.088 30.786 31.823 0.084 0.000 0.642 50 V HN 0.292 nan 8.190 nan 0.000 0.446 51 P HA -0.131 nan 4.420 nan 0.000 0.215 51 P C 1.857 179.177 177.300 0.033 0.000 1.153 51 P CA 1.128 64.255 63.100 0.046 0.000 0.853 51 P CB -0.065 31.663 31.700 0.046 0.000 0.788 52 L N -0.034 121.209 121.223 0.033 0.000 1.970 52 L HA -0.164 4.173 4.340 -0.004 0.000 0.212 52 L C 2.438 179.320 176.870 0.020 0.000 1.071 52 L CA 2.245 57.099 54.840 0.024 0.000 0.751 52 L CB -1.929 40.143 42.059 0.022 0.000 0.889 52 L HN -0.079 nan 8.230 nan 0.000 0.432 53 A N -1.507 121.326 122.820 0.021 0.000 2.070 53 A HA -0.156 4.162 4.320 -0.004 0.000 0.220 53 A C 2.032 179.626 177.584 0.017 0.000 1.159 53 A CA 1.389 53.436 52.037 0.017 0.000 0.656 53 A CB -0.389 18.620 19.000 0.015 0.000 0.800 53 A HN 0.578 nan 8.150 nan 0.000 0.453 54 E N -0.484 119.728 120.200 0.021 0.000 2.447 54 E HA 0.156 4.504 4.350 -0.004 0.000 0.195 54 E C 2.144 178.755 176.600 0.018 0.000 1.028 54 E CA 0.461 56.873 56.400 0.020 0.000 0.876 54 E CB -0.112 29.603 29.700 0.024 0.000 0.885 54 E HN 0.586 nan 8.360 nan 0.000 0.500 55 A N 1.562 124.392 122.820 0.017 0.000 1.859 55 A HA -0.227 4.090 4.320 -0.004 0.000 0.218 55 A C 2.508 180.100 177.584 0.013 0.000 1.209 55 A CA 1.984 54.029 52.037 0.014 0.000 0.639 55 A CB -0.973 18.035 19.000 0.013 0.000 0.835 55 A HN 0.131 nan 8.150 nan 0.000 0.450 56 V N 0.348 120.269 119.914 0.012 0.000 2.358 56 V HA -0.142 3.975 4.120 -0.004 0.000 0.246 56 V C -0.183 175.919 176.094 0.012 0.000 1.047 56 V CA 2.242 64.549 62.300 0.011 0.000 1.035 56 V CB -1.753 30.076 31.823 0.010 0.000 0.658 56 V HN 0.382 nan 8.190 nan 0.000 0.452 57 P HA -0.128 nan 4.420 nan 0.000 0.218 57 P C 1.766 179.076 177.300 0.016 0.000 1.148 57 P CA 1.337 64.446 63.100 0.015 0.000 0.822 57 P CB -0.042 31.667 31.700 0.015 0.000 0.784 58 I N -1.223 119.356 120.570 0.016 0.000 2.286 58 I HA -0.139 4.028 4.170 -0.004 0.000 0.245 58 I C 2.285 178.412 176.117 0.016 0.000 1.104 58 I CA 1.150 62.460 61.300 0.017 0.000 1.397 58 I CB -1.292 36.717 38.000 0.015 0.000 1.072 58 I HN -0.024 nan 8.210 nan 0.000 0.417 59 I N 1.084 121.663 120.570 0.014 0.000 2.226 59 I HA -0.259 3.908 4.170 -0.004 0.000 0.245 59 I C 2.727 178.854 176.117 0.016 0.000 1.100 59 I CA 1.326 62.635 61.300 0.014 0.000 1.374 59 I CB -0.582 37.425 38.000 0.011 0.000 1.057 59 I HN 0.106 nan 8.210 nan 0.000 0.413 60 A N 1.252 124.081 122.820 0.016 0.000 1.933 60 A HA -0.156 4.161 4.320 -0.004 0.000 0.218 60 A C 2.289 179.886 177.584 0.021 0.000 1.175 60 A CA 1.263 53.310 52.037 0.016 0.000 0.628 60 A CB -0.530 18.479 19.000 0.015 0.000 0.814 60 A HN 0.291 nan 8.150 nan 0.000 0.444 61 I N -0.231 120.354 120.570 0.024 0.000 2.179 61 I HA -0.180 3.987 4.170 -0.004 0.000 0.242 61 I C 2.537 178.677 176.117 0.038 0.000 1.088 61 I CA 1.174 62.493 61.300 0.031 0.000 1.357 61 I CB -1.191 36.827 38.000 0.030 0.000 1.051 61 I HN 0.145 nan 8.210 nan 0.000 0.409 62 V N 1.289 121.222 119.914 0.032 0.000 2.287 62 V HA -0.282 3.835 4.120 -0.004 0.000 0.248 62 V C 2.484 178.603 176.094 0.040 0.000 1.053 62 V CA 1.814 64.135 62.300 0.034 0.000 1.027 62 V CB -0.373 31.463 31.823 0.022 0.000 0.646 62 V HN 0.280 nan 8.190 nan 0.000 0.447 63 I N -0.082 120.506 120.570 0.030 0.000 2.335 63 I HA -0.254 3.914 4.170 -0.004 0.000 0.251 63 I C 2.675 178.808 176.117 0.028 0.000 1.129 63 I CA 1.735 63.051 61.300 0.025 0.000 1.402 63 I CB -0.400 37.610 38.000 0.016 0.000 1.069 63 I HN 0.336 nan 8.210 nan 0.000 0.424 64 S N 0.873 116.592 115.700 0.032 0.000 2.382 64 S HA -0.132 4.335 4.470 -0.004 0.000 0.228 64 S C 2.000 176.627 174.600 0.045 0.000 1.027 64 S CA 1.320 59.537 58.200 0.029 0.000 0.991 64 S CB -0.202 63.018 63.200 0.033 0.000 0.823 64 S HN 0.370 nan 8.310 nan 0.000 0.469 65 L N 0.550 121.832 121.223 0.099 0.000 2.131 65 L HA -0.001 4.337 4.340 -0.004 0.000 0.206 65 L C 2.320 179.332 176.870 0.237 0.000 1.087 65 L CA 0.281 55.253 54.840 0.221 0.000 0.767 65 L CB -0.505 41.703 42.059 0.249 0.000 0.917 65 L HN 0.286 nan 8.230 nan 0.000 0.441 66 L N 0.234 121.534 121.223 0.128 0.000 1.971 66 L HA -0.263 4.075 4.340 -0.004 0.000 0.215 66 L C 2.469 179.366 176.870 0.046 0.000 1.072 66 L CA 1.955 56.850 54.840 0.092 0.000 0.758 66 L CB -0.879 41.208 42.059 0.047 0.000 0.889 66 L HN 0.148 nan 8.230 nan 0.000 0.433 67 I N -1.373 119.198 120.570 0.001 0.000 2.194 67 I HA -0.366 3.801 4.170 -0.004 0.000 0.246 67 I C 2.559 178.593 176.117 -0.139 0.000 1.093 67 I CA 1.209 62.474 61.300 -0.058 0.000 1.355 67 I CB -0.300 37.666 38.000 -0.057 0.000 1.046 67 I HN 0.259 nan 8.210 nan 0.000 0.413 68 L N -0.614 120.505 121.223 -0.172 0.000 2.023 68 L HA -0.078 4.259 4.340 -0.004 0.000 0.205 68 L C 0.937 177.515 176.870 -0.486 0.000 1.073 68 L CA 1.204 55.798 54.840 -0.411 0.000 0.745 68 L CB -0.026 41.706 42.059 -0.545 0.000 0.900 68 L HN 0.010 nan 8.230 nan 0.000 0.435 69 F N 0.000 119.915 119.950 -0.059 0.000 0.000 69 F HA 0.000 4.525 4.527 -0.003 0.000 0.000 69 F CA 0.000 57.973 58.000 -0.045 0.000 0.000 69 F CB 0.000 38.985 39.000 -0.025 0.000 0.000 69 F HN 0.000 nan 8.300 nan 0.000 0.000