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_F 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 0.000 177.481 177.584 -0.171 0.000 1.274 2 A CA 0.000 51.891 52.037 -0.244 0.000 0.836 2 A CB 0.000 18.770 19.000 -0.384 0.000 0.831 3 F N 0.288 120.201 119.950 -0.062 0.000 2.075 3 F HA -0.107 4.420 4.527 0.000 0.000 0.297 3 F C 2.203 177.974 175.800 -0.049 0.000 1.113 3 F CA 1.526 59.488 58.000 -0.064 0.000 1.218 3 F CB -0.089 38.881 39.000 -0.051 0.000 0.984 3 F HN 0.343 nan 8.300 nan 0.000 0.472 4 L N 0.855 122.174 121.223 0.160 0.000 2.042 4 L HA -0.089 4.251 4.340 -0.000 0.000 0.210 4 L C 2.337 179.230 176.870 0.038 0.000 1.076 4 L CA 2.171 57.057 54.840 0.077 0.000 0.749 4 L CB -1.397 40.694 42.059 0.054 0.000 0.893 4 L HN 0.094 nan 8.230 nan 0.000 0.432 5 G N -1.236 107.573 108.800 0.015 0.000 2.404 5 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.215 5 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.215 5 G C 1.623 176.523 174.900 -0.001 0.000 1.174 5 G CA 0.813 45.910 45.100 -0.004 0.000 0.780 5 G HN 0.642 nan 8.290 nan 0.000 0.537 6 A N 1.231 124.050 122.820 -0.002 0.000 1.917 6 A HA 0.149 4.469 4.320 -0.000 0.000 0.219 6 A C 2.805 180.395 177.584 0.010 0.000 1.182 6 A CA 2.515 54.550 52.037 -0.004 0.000 0.633 6 A CB -0.812 18.181 19.000 -0.012 0.000 0.819 6 A HN 0.820 nan 8.150 nan 0.000 0.448 7 A N -0.220 122.615 122.820 0.025 0.000 1.873 7 A HA -0.053 4.267 4.320 -0.000 0.000 0.215 7 A C 2.126 179.717 177.584 0.013 0.000 1.186 7 A CA 1.474 53.523 52.037 0.019 0.000 0.616 7 A CB -0.597 18.418 19.000 0.024 0.000 0.823 7 A HN 0.492 nan 8.150 nan 0.000 0.442 8 I N -0.159 120.418 120.570 0.012 0.000 2.208 8 I HA -0.305 3.865 4.170 -0.000 0.000 0.245 8 I C 2.981 179.102 176.117 0.007 0.000 1.097 8 I CA 1.105 62.410 61.300 0.008 0.000 1.363 8 I CB -0.326 37.678 38.000 0.007 0.000 1.051 8 I HN 0.368 nan 8.210 nan 0.000 0.413 9 A N 0.686 123.509 122.820 0.006 0.000 1.858 9 A HA -0.183 4.137 4.320 -0.000 0.000 0.216 9 A C 2.544 180.134 177.584 0.009 0.000 1.190 9 A CA 2.010 54.050 52.037 0.006 0.000 0.617 9 A CB -1.004 17.998 19.000 0.004 0.000 0.827 9 A HN 0.426 nan 8.150 nan 0.000 0.443 10 A N -0.589 122.237 122.820 0.010 0.000 1.877 10 A HA 0.129 4.449 4.320 -0.000 0.000 0.216 10 A C 2.445 180.036 177.584 0.011 0.000 1.186 10 A CA 2.005 54.049 52.037 0.012 0.000 0.620 10 A CB -1.465 17.543 19.000 0.013 0.000 0.822 10 A HN 0.764 nan 8.150 nan 0.000 0.443 11 G N -0.193 108.612 108.800 0.009 0.000 2.446 11 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.217 11 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.217 11 G C 1.556 176.461 174.900 0.007 0.000 1.168 11 G CA 1.076 46.181 45.100 0.007 0.000 0.771 11 G HN 0.427 nan 8.290 nan 0.000 0.551 12 L N 0.574 121.801 121.223 0.007 0.000 2.141 12 L HA -0.004 4.336 4.340 -0.000 0.000 0.209 12 L C 3.376 180.251 176.870 0.008 0.000 1.094 12 L CA 0.826 55.670 54.840 0.007 0.000 0.763 12 L CB -0.329 41.734 42.059 0.006 0.000 0.908 12 L HN 0.322 nan 8.230 nan 0.000 0.437 13 A N 0.052 122.878 122.820 0.010 0.000 1.930 13 A HA -0.127 4.193 4.320 -0.000 0.000 0.217 13 A C 2.539 180.130 177.584 0.012 0.000 1.175 13 A CA 1.556 53.600 52.037 0.011 0.000 0.627 13 A CB -0.545 18.463 19.000 0.013 0.000 0.815 13 A HN 0.388 nan 8.150 nan 0.000 0.443 14 A N -0.422 122.405 122.820 0.011 0.000 1.858 14 A HA -0.017 4.303 4.320 -0.000 0.000 0.216 14 A C 2.241 179.831 177.584 0.010 0.000 1.190 14 A CA 1.843 53.887 52.037 0.011 0.000 0.617 14 A CB -1.040 17.966 19.000 0.010 0.000 0.827 14 A HN 0.377 nan 8.150 nan 0.000 0.443 15 V N -0.024 119.895 119.914 0.008 0.000 2.255 15 V HA -0.280 3.840 4.120 -0.000 0.000 0.247 15 V C 3.096 179.194 176.094 0.008 0.000 1.051 15 V CA 2.112 64.416 62.300 0.007 0.000 1.018 15 V CB -1.401 30.426 31.823 0.006 0.000 0.641 15 V HN 0.638 nan 8.190 nan 0.000 0.445 16 A N 0.446 123.271 122.820 0.008 0.000 1.873 16 A HA -0.178 4.142 4.320 -0.000 0.000 0.218 16 A C 2.411 180.001 177.584 0.010 0.000 1.193 16 A CA 2.374 54.416 52.037 0.009 0.000 0.629 16 A CB -1.363 17.642 19.000 0.009 0.000 0.826 16 A HN 0.556 nan 8.150 nan 0.000 0.447 17 G N -1.023 107.784 108.800 0.012 0.000 2.394 17 G HA2 0.084 4.043 3.960 -0.000 0.000 0.214 17 G HA3 0.084 4.043 3.960 -0.000 0.000 0.214 17 G C 1.779 176.687 174.900 0.014 0.000 1.176 17 G CA 1.432 46.540 45.100 0.014 0.000 0.786 17 G HN 0.821 nan 8.290 nan 0.000 0.533 18 A N 1.023 123.851 122.820 0.012 0.000 1.877 18 A HA 0.015 4.335 4.320 -0.000 0.000 0.216 18 A C 2.335 179.925 177.584 0.010 0.000 1.186 18 A CA 1.506 53.550 52.037 0.012 0.000 0.620 18 A CB -0.329 18.677 19.000 0.010 0.000 0.822 18 A HN 0.262 nan 8.150 nan 0.000 0.443 19 I N 0.009 120.584 120.570 0.008 0.000 2.252 19 I HA -0.195 3.975 4.170 -0.000 0.000 0.245 19 I C 2.910 179.031 176.117 0.006 0.000 1.102 19 I CA 1.318 62.621 61.300 0.006 0.000 1.385 19 I CB -1.681 36.322 38.000 0.005 0.000 1.064 19 I HN 0.359 nan 8.210 nan 0.000 0.414 20 A N 0.608 123.433 122.820 0.008 0.000 1.902 20 A HA -0.127 4.193 4.320 -0.000 0.000 0.217 20 A C 2.548 180.137 177.584 0.009 0.000 1.181 20 A CA 1.685 53.727 52.037 0.008 0.000 0.623 20 A CB -0.919 18.087 19.000 0.010 0.000 0.818 20 A HN 0.237 nan 8.150 nan 0.000 0.443 21 V N -0.059 119.862 119.914 0.012 0.000 2.343 21 V HA -0.254 3.866 4.120 -0.000 0.000 0.247 21 V C 3.062 179.160 176.094 0.008 0.000 1.051 21 V CA 1.882 64.190 62.300 0.014 0.000 1.036 21 V CB -1.317 30.519 31.823 0.021 0.000 0.654 21 V HN 0.620 nan 8.190 nan 0.000 0.451 22 A N 0.124 122.948 122.820 0.006 0.000 1.892 22 A HA -0.234 4.086 4.320 -0.000 0.000 0.218 22 A C 2.186 179.768 177.584 -0.002 0.000 1.188 22 A CA 2.245 54.283 52.037 0.002 0.000 0.631 22 A CB -0.628 18.373 19.000 0.003 0.000 0.822 22 A HN 0.513 nan 8.150 nan 0.000 0.447 23 I N -0.483 120.086 120.570 -0.001 0.000 2.226 23 I HA -0.263 3.906 4.170 -0.000 0.000 0.245 23 I C 2.294 178.406 176.117 -0.009 0.000 1.100 23 I CA 1.349 62.646 61.300 -0.004 0.000 1.374 23 I CB -0.272 37.727 38.000 -0.002 0.000 1.057 23 I HN 0.331 nan 8.210 nan 0.000 0.413 24 I N -0.298 120.267 120.570 -0.008 0.000 2.286 24 I HA -0.202 3.967 4.170 -0.000 0.000 0.245 24 I C 2.423 178.524 176.117 -0.028 0.000 1.104 24 I CA 0.973 62.263 61.300 -0.016 0.000 1.397 24 I CB -0.229 37.765 38.000 -0.010 0.000 1.072 24 I HN -0.000 nan 8.210 nan 0.000 0.417 25 V N 1.118 121.018 119.914 -0.023 0.000 2.427 25 V HA -0.268 3.852 4.120 -0.000 0.000 0.248 25 V C 2.492 178.568 176.094 -0.030 0.000 1.051 25 V CA 1.746 64.027 62.300 -0.032 0.000 1.048 25 V CB -0.729 31.084 31.823 -0.016 0.000 0.666 25 V HN 0.424 nan 8.190 nan 0.000 0.456 26 K N 0.686 121.074 120.400 -0.020 0.000 2.057 26 K HA -0.139 4.181 4.320 -0.000 0.000 0.206 26 K C 2.179 178.766 176.600 -0.022 0.000 1.050 26 K CA 1.499 57.775 56.287 -0.018 0.000 0.935 26 K CB -0.288 32.205 32.500 -0.012 0.000 0.715 26 K HN 0.405 nan 8.250 nan 0.000 0.439 27 A N 0.649 123.456 122.820 -0.023 0.000 1.933 27 A HA -0.113 4.206 4.320 -0.000 0.000 0.218 27 A C 2.109 179.673 177.584 -0.034 0.000 1.175 27 A CA 2.058 54.080 52.037 -0.025 0.000 0.628 27 A CB -0.837 18.150 19.000 -0.023 0.000 0.814 27 A HN 0.446 nan 8.150 nan 0.000 0.444 28 T N 0.255 114.781 114.554 -0.046 0.000 2.737 28 T HA -0.055 4.295 4.350 -0.000 0.000 0.265 28 T C 1.807 176.475 174.700 -0.054 0.000 1.038 28 T CA 1.403 63.465 62.100 -0.063 0.000 1.144 28 T CB -0.395 68.415 68.868 -0.096 0.000 0.866 28 T HN 0.410 nan 8.240 nan 0.000 0.434 29 I N 1.129 121.672 120.570 -0.044 0.000 2.151 29 I HA -0.220 3.950 4.170 -0.000 0.000 0.243 29 I C 2.686 178.787 176.117 -0.026 0.000 1.080 29 I CA 1.540 62.821 61.300 -0.033 0.000 1.339 29 I CB -0.366 37.620 38.000 -0.024 0.000 1.039 29 I HN 0.331 nan 8.210 nan 0.000 0.409 30 E N 0.475 120.661 120.200 -0.024 0.000 2.072 30 E HA -0.159 4.191 4.350 -0.000 0.000 0.191 30 E C 2.329 178.917 176.600 -0.020 0.000 0.985 30 E CA 1.162 57.550 56.400 -0.019 0.000 0.801 30 E CB -0.359 29.331 29.700 -0.016 0.000 0.750 30 E HN 0.611 nan 8.360 nan 0.000 0.452 31 G N 0.660 109.445 108.800 -0.025 0.000 2.418 31 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.217 31 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.217 31 G C 1.625 176.510 174.900 -0.024 0.000 1.158 31 G CA 1.363 46.448 45.100 -0.024 0.000 0.771 31 G HN 0.191 nan 8.290 nan 0.000 0.545 32 T N 0.821 115.358 114.554 -0.029 0.000 2.777 32 T HA -0.084 4.266 4.350 -0.000 0.000 0.266 32 T C 2.608 177.297 174.700 -0.019 0.000 1.040 32 T CA 1.651 63.734 62.100 -0.027 0.000 1.141 32 T CB -0.480 68.368 68.868 -0.033 0.000 0.868 32 T HN 0.263 nan 8.240 nan 0.000 0.444 33 T N 1.382 115.926 114.554 -0.018 0.000 2.833 33 T HA -0.077 4.273 4.350 -0.000 0.000 0.269 33 T C 2.037 176.731 174.700 -0.011 0.000 1.054 33 T CA 1.067 63.160 62.100 -0.013 0.000 1.135 33 T CB -0.091 68.770 68.868 -0.012 0.000 0.869 33 T HN 0.299 nan 8.240 nan 0.000 0.466 34 R N 0.337 120.830 120.500 -0.012 0.000 2.075 34 R HA 0.053 4.392 4.340 -0.000 0.000 0.226 34 R C 0.246 176.540 176.300 -0.010 0.000 1.114 34 R CA 0.904 56.998 56.100 -0.011 0.000 0.972 34 R CB 0.355 30.649 30.300 -0.011 0.000 0.869 34 R HN 0.210 nan 8.270 nan 0.000 0.437 35 Q N -0.531 119.261 119.800 -0.012 0.000 3.244 35 Q HA 0.206 4.546 4.340 -0.000 0.000 0.249 35 Q C -2.317 173.675 176.000 -0.012 0.000 0.951 35 Q CA -1.776 54.021 55.803 -0.011 0.000 0.740 35 Q CB 1.842 30.573 28.738 -0.011 0.000 1.334 35 Q HN 0.140 nan 8.270 nan 0.000 0.448 36 P HA -0.222 nan 4.420 nan 0.000 0.218 36 P C 0.573 177.868 177.300 -0.010 0.000 1.146 36 P CA 1.453 64.547 63.100 -0.010 0.000 0.813 36 P CB 0.461 32.157 31.700 -0.007 0.000 0.778 37 E N -0.590 119.605 120.200 -0.008 0.000 2.268 37 E HA -0.085 4.265 4.350 -0.000 0.000 0.195 37 E C 1.472 178.067 176.600 -0.008 0.000 0.995 37 E CA 0.750 57.146 56.400 -0.006 0.000 0.836 37 E CB -1.096 28.601 29.700 -0.005 0.000 0.763 37 E HN 0.304 nan 8.360 nan 0.000 0.491 38 L N 0.501 121.717 121.223 -0.012 0.000 2.611 38 L HA 0.238 4.578 4.340 -0.000 0.000 0.229 38 L C 2.178 179.034 176.870 -0.023 0.000 1.137 38 L CA -0.215 54.616 54.840 -0.016 0.000 0.901 38 L CB -0.132 41.917 42.059 -0.017 0.000 1.098 38 L HN 0.088 nan 8.230 nan 0.000 0.456 39 R N 1.179 121.666 120.500 -0.022 0.000 2.133 39 R HA -0.222 4.118 4.340 -0.000 0.000 0.245 39 R C 2.046 178.324 176.300 -0.036 0.000 1.137 39 R CA 2.204 58.287 56.100 -0.029 0.000 0.947 39 R CB -0.410 29.880 30.300 -0.018 0.000 0.865 39 R HN 0.429 nan 8.270 nan 0.000 0.437 40 G N -1.027 107.762 108.800 -0.019 0.000 2.394 40 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.215 40 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.215 40 G C 1.373 176.262 174.900 -0.018 0.000 1.165 40 G CA 1.045 46.139 45.100 -0.009 0.000 0.784 40 G HN 0.367 nan 8.290 nan 0.000 0.535 41 T N 1.633 116.177 114.554 -0.017 0.000 2.665 41 T HA -0.086 4.264 4.350 -0.000 0.000 0.268 41 T C 2.357 177.033 174.700 -0.040 0.000 1.035 41 T CA 1.021 63.110 62.100 -0.018 0.000 1.151 41 T CB -0.215 68.645 68.868 -0.014 0.000 0.862 41 T HN 0.132 nan 8.240 nan 0.000 0.438 42 L N 0.450 121.639 121.223 -0.057 0.000 2.217 42 L HA -0.016 4.324 4.340 -0.000 0.000 0.211 42 L C 2.858 179.640 176.870 -0.145 0.000 1.107 42 L CA 1.005 55.797 54.840 -0.081 0.000 0.783 42 L CB -0.541 41.475 42.059 -0.071 0.000 0.919 42 L HN 0.313 nan 8.230 nan 0.000 0.442 43 Q N -0.141 119.552 119.800 -0.178 0.000 2.084 43 Q HA -0.177 4.162 4.340 -0.000 0.000 0.202 43 Q C 2.074 177.825 176.000 -0.415 0.000 0.978 43 Q CA 2.062 57.645 55.803 -0.367 0.000 0.844 43 Q CB 0.095 28.668 28.738 -0.275 0.000 0.898 43 Q HN 0.433 nan 8.270 nan 0.000 0.426 44 T N 1.292 115.771 114.554 -0.125 0.000 2.746 44 T HA -0.124 4.226 4.350 -0.000 0.000 0.267 44 T C 1.798 176.498 174.700 -0.001 0.000 1.039 44 T CA 0.976 63.089 62.100 0.021 0.000 1.142 44 T CB -0.181 68.719 68.868 0.053 0.000 0.866 44 T HN 0.236 nan 8.240 nan 0.000 0.444 45 L N 0.481 121.676 121.223 -0.047 0.000 2.083 45 L HA -0.069 4.271 4.340 -0.000 0.000 0.209 45 L C 2.667 179.504 176.870 -0.054 0.000 1.083 45 L CA 1.211 56.030 54.840 -0.034 0.000 0.752 45 L CB -0.522 41.514 42.059 -0.038 0.000 0.899 45 L HN 0.321 nan 8.230 nan 0.000 0.433 46 M N -0.605 118.903 119.600 -0.153 0.000 2.132 46 M HA -0.225 4.254 4.480 -0.000 0.000 0.263 46 M C 2.161 178.430 176.300 -0.051 0.000 1.065 46 M CA 1.933 57.131 55.300 -0.169 0.000 1.122 46 M CB -0.108 32.300 32.600 -0.320 0.000 1.365 46 M HN 0.109 nan 8.290 nan 0.000 0.411 47 F N -0.111 119.840 119.950 0.002 0.000 2.325 47 F HA -0.121 4.406 4.527 -0.000 0.000 0.299 47 F C 1.997 177.799 175.800 0.002 0.000 1.090 47 F CA 0.405 58.407 58.000 0.002 0.000 1.392 47 F CB -0.063 38.938 39.000 0.002 0.000 1.053 47 F HN 0.147 nan 8.300 nan 0.000 0.521 48 I N -0.583 120.088 120.570 0.169 0.000 2.400 48 I HA -0.094 4.076 4.170 -0.000 0.000 0.248 48 I C 2.763 178.921 176.117 0.068 0.000 1.109 48 I CA 1.132 62.490 61.300 0.097 0.000 1.425 48 I CB -0.888 37.151 38.000 0.065 0.000 1.094 48 I HN 0.082 nan 8.210 nan 0.000 0.425 49 G N 0.634 109.464 108.800 0.051 0.000 2.418 49 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.217 49 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.217 49 G C 1.714 176.638 174.900 0.040 0.000 1.158 49 G CA 0.747 45.866 45.100 0.032 0.000 0.771 49 G HN 0.188 nan 8.290 nan 0.000 0.545 50 V N 2.148 122.098 119.914 0.060 0.000 2.255 50 V HA -0.126 3.994 4.120 -0.000 0.000 0.247 50 V C 0.457 176.583 176.094 0.054 0.000 1.051 50 V CA 2.377 64.715 62.300 0.062 0.000 1.018 50 V CB -1.142 30.737 31.823 0.094 0.000 0.641 50 V HN 0.290 nan 8.190 nan 0.000 0.445 51 P HA -0.156 nan 4.420 nan 0.000 0.216 51 P C 1.936 179.255 177.300 0.031 0.000 1.153 51 P CA 1.499 64.624 63.100 0.041 0.000 0.858 51 P CB -0.119 31.605 31.700 0.040 0.000 0.789 52 L N -1.126 120.116 121.223 0.032 0.000 2.042 52 L HA -0.207 4.133 4.340 -0.000 0.000 0.210 52 L C 2.435 179.317 176.870 0.020 0.000 1.076 52 L CA 1.867 56.721 54.840 0.024 0.000 0.749 52 L CB -1.209 40.863 42.059 0.022 0.000 0.893 52 L HN -0.021 nan 8.230 nan 0.000 0.432 53 A N -0.939 121.895 122.820 0.022 0.000 2.016 53 A HA -0.090 4.230 4.320 -0.000 0.000 0.217 53 A C 2.132 179.727 177.584 0.019 0.000 1.162 53 A CA 0.825 52.873 52.037 0.018 0.000 0.662 53 A CB -0.146 18.865 19.000 0.018 0.000 0.812 53 A HN 0.309 nan 8.150 nan 0.000 0.450 54 E N 0.112 120.325 120.200 0.022 0.000 2.285 54 E HA 0.033 4.383 4.350 -0.000 0.000 0.194 54 E C 2.203 178.814 176.600 0.018 0.000 0.997 54 E CA 0.791 57.204 56.400 0.021 0.000 0.845 54 E CB -0.362 29.353 29.700 0.024 0.000 0.782 54 E HN 0.562 nan 8.360 nan 0.000 0.491 55 A N 1.299 124.130 122.820 0.017 0.000 1.859 55 A HA -0.198 4.122 4.320 -0.000 0.000 0.217 55 A C 2.571 180.163 177.584 0.014 0.000 1.198 55 A CA 1.940 53.986 52.037 0.015 0.000 0.629 55 A CB -0.882 18.126 19.000 0.014 0.000 0.830 55 A HN 0.142 nan 8.150 nan 0.000 0.446 56 V N 0.431 120.353 119.914 0.013 0.000 2.358 56 V HA -0.144 3.976 4.120 -0.000 0.000 0.246 56 V C -0.137 175.964 176.094 0.013 0.000 1.047 56 V CA 2.315 64.622 62.300 0.012 0.000 1.035 56 V CB -1.655 30.174 31.823 0.010 0.000 0.658 56 V HN 0.371 nan 8.190 nan 0.000 0.452 57 P HA -0.145 nan 4.420 nan 0.000 0.215 57 P C 1.844 179.154 177.300 0.016 0.000 1.153 57 P CA 1.598 64.707 63.100 0.014 0.000 0.853 57 P CB -0.036 31.672 31.700 0.014 0.000 0.788 58 I N -1.462 119.118 120.570 0.017 0.000 2.315 58 I HA -0.210 3.960 4.170 -0.000 0.000 0.248 58 I C 2.150 178.278 176.117 0.019 0.000 1.117 58 I CA 1.261 62.572 61.300 0.018 0.000 1.404 58 I CB -0.404 37.606 38.000 0.018 0.000 1.071 58 I HN -0.126 nan 8.210 nan 0.000 0.419 59 I N 0.512 121.092 120.570 0.017 0.000 2.315 59 I HA -0.258 3.912 4.170 -0.000 0.000 0.248 59 I C 2.699 178.826 176.117 0.017 0.000 1.117 59 I CA 1.203 62.513 61.300 0.016 0.000 1.404 59 I CB -0.424 37.584 38.000 0.014 0.000 1.071 59 I HN 0.162 nan 8.210 nan 0.000 0.419 60 A N 0.902 123.731 122.820 0.015 0.000 1.969 60 A HA -0.142 4.178 4.320 -0.000 0.000 0.218 60 A C 2.266 179.861 177.584 0.018 0.000 1.169 60 A CA 1.164 53.210 52.037 0.014 0.000 0.635 60 A CB -0.505 18.502 19.000 0.012 0.000 0.810 60 A HN 0.276 nan 8.150 nan 0.000 0.445 61 I N 0.026 120.609 120.570 0.021 0.000 2.226 61 I HA -0.184 3.986 4.170 -0.000 0.000 0.245 61 I C 2.512 178.650 176.117 0.035 0.000 1.100 61 I CA 1.211 62.527 61.300 0.027 0.000 1.374 61 I CB -1.153 36.864 38.000 0.029 0.000 1.057 61 I HN 0.152 nan 8.210 nan 0.000 0.413 62 V N 1.070 121.004 119.914 0.035 0.000 2.343 62 V HA -0.270 3.850 4.120 -0.000 0.000 0.247 62 V C 2.475 178.594 176.094 0.042 0.000 1.051 62 V CA 1.645 63.971 62.300 0.042 0.000 1.036 62 V CB -0.398 31.446 31.823 0.034 0.000 0.654 62 V HN 0.282 nan 8.190 nan 0.000 0.451 63 I N -0.062 120.525 120.570 0.028 0.000 2.226 63 I HA -0.249 3.921 4.170 -0.000 0.000 0.245 63 I C 2.740 178.865 176.117 0.014 0.000 1.100 63 I CA 1.721 63.033 61.300 0.020 0.000 1.374 63 I CB -0.403 37.605 38.000 0.012 0.000 1.057 63 I HN 0.348 nan 8.210 nan 0.000 0.413 64 S N 1.087 116.795 115.700 0.014 0.000 2.365 64 S HA -0.197 4.273 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