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_G 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 0.000 177.438 177.584 -0.244 0.000 1.274 2 A CA 0.000 51.867 52.037 -0.283 0.000 0.836 2 A CB 0.000 18.727 19.000 -0.454 0.000 0.831 3 F N 0.679 120.592 119.950 -0.062 0.000 2.102 3 F HA -0.049 4.478 4.527 -0.000 0.000 0.298 3 F C 2.078 177.852 175.800 -0.043 0.000 1.105 3 F CA 1.806 59.770 58.000 -0.060 0.000 1.239 3 F CB -0.535 38.435 39.000 -0.051 0.000 0.991 3 F HN 0.324 nan 8.300 nan 0.000 0.474 4 L N 0.500 121.813 121.223 0.150 0.000 2.046 4 L HA 0.004 4.344 4.340 -0.000 0.000 0.208 4 L C 2.407 179.299 176.870 0.037 0.000 1.077 4 L CA 2.123 57.010 54.840 0.078 0.000 0.747 4 L CB -1.447 40.646 42.059 0.057 0.000 0.896 4 L HN 0.130 nan 8.230 nan 0.000 0.432 5 G N -1.091 107.714 108.800 0.008 0.000 2.421 5 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.216 5 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.216 5 G C 1.625 176.521 174.900 -0.006 0.000 1.171 5 G CA 0.860 45.954 45.100 -0.010 0.000 0.775 5 G HN 0.632 nan 8.290 nan 0.000 0.543 6 A N 1.279 124.091 122.820 -0.013 0.000 1.892 6 A HA 0.136 4.456 4.320 -0.000 0.000 0.218 6 A C 2.837 180.433 177.584 0.019 0.000 1.188 6 A CA 2.641 54.674 52.037 -0.005 0.000 0.631 6 A CB -0.932 18.058 19.000 -0.018 0.000 0.822 6 A HN 0.861 nan 8.150 nan 0.000 0.447 7 A N -0.129 122.712 122.820 0.036 0.000 1.858 7 A HA -0.095 4.225 4.320 -0.000 0.000 0.216 7 A C 2.149 179.746 177.584 0.023 0.000 1.190 7 A CA 1.553 53.611 52.037 0.034 0.000 0.617 7 A CB -0.666 18.359 19.000 0.041 0.000 0.827 7 A HN 0.505 nan 8.150 nan 0.000 0.443 8 I N -0.206 120.376 120.570 0.020 0.000 2.208 8 I HA -0.331 3.839 4.170 -0.000 0.000 0.245 8 I C 2.981 179.105 176.117 0.012 0.000 1.097 8 I CA 1.204 62.512 61.300 0.014 0.000 1.363 8 I CB -0.387 37.620 38.000 0.011 0.000 1.051 8 I HN 0.386 nan 8.210 nan 0.000 0.413 9 A N 0.613 123.440 122.820 0.011 0.000 1.902 9 A HA -0.137 4.183 4.320 -0.000 0.000 0.217 9 A C 2.523 180.117 177.584 0.015 0.000 1.181 9 A CA 1.867 53.910 52.037 0.011 0.000 0.623 9 A CB -0.772 18.233 19.000 0.008 0.000 0.818 9 A HN 0.443 nan 8.150 nan 0.000 0.443 10 A N -0.638 122.194 122.820 0.019 0.000 1.897 10 A HA 0.208 4.528 4.320 -0.000 0.000 0.215 10 A C 2.378 179.974 177.584 0.020 0.000 1.181 10 A CA 1.767 53.818 52.037 0.023 0.000 0.620 10 A CB -1.254 17.763 19.000 0.028 0.000 0.821 10 A HN 0.666 nan 8.150 nan 0.000 0.443 11 G N -0.161 108.650 108.800 0.018 0.000 2.404 11 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.215 11 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.215 11 G C 1.556 176.464 174.900 0.013 0.000 1.174 11 G CA 0.948 46.057 45.100 0.015 0.000 0.780 11 G HN 0.401 nan 8.290 nan 0.000 0.537 12 L N 0.708 121.939 121.223 0.012 0.000 2.046 12 L HA -0.057 4.283 4.340 -0.000 0.000 0.208 12 L C 3.413 180.290 176.870 0.011 0.000 1.077 12 L CA 0.985 55.832 54.840 0.011 0.000 0.747 12 L CB -0.424 41.641 42.059 0.009 0.000 0.896 12 L HN 0.312 nan 8.230 nan 0.000 0.432 13 A N 0.087 122.915 122.820 0.013 0.000 1.933 13 A HA -0.177 4.143 4.320 -0.000 0.000 0.218 13 A C 2.534 180.127 177.584 0.015 0.000 1.175 13 A CA 1.738 53.784 52.037 0.015 0.000 0.628 13 A CB -0.614 18.396 19.000 0.017 0.000 0.814 13 A HN 0.414 nan 8.150 nan 0.000 0.444 14 A N -0.535 122.295 122.820 0.016 0.000 1.877 14 A HA 0.005 4.325 4.320 -0.000 0.000 0.216 14 A C 2.231 179.823 177.584 0.013 0.000 1.186 14 A CA 1.765 53.811 52.037 0.015 0.000 0.620 14 A CB -0.963 18.046 19.000 0.016 0.000 0.822 14 A HN 0.390 nan 8.150 nan 0.000 0.443 15 V N -0.014 119.907 119.914 0.011 0.000 2.287 15 V HA -0.275 3.845 4.120 -0.000 0.000 0.248 15 V C 3.069 179.169 176.094 0.009 0.000 1.053 15 V CA 2.035 64.341 62.300 0.010 0.000 1.027 15 V CB -1.369 30.459 31.823 0.008 0.000 0.646 15 V HN 0.629 nan 8.190 nan 0.000 0.447 16 A N 0.534 123.360 122.820 0.010 0.000 1.865 16 A HA -0.138 4.182 4.320 -0.000 0.000 0.217 16 A C 2.426 180.017 177.584 0.011 0.000 1.191 16 A CA 2.248 54.291 52.037 0.010 0.000 0.623 16 A CB -1.355 17.651 19.000 0.010 0.000 0.826 16 A HN 0.535 nan 8.150 nan 0.000 0.444 17 G N -1.054 107.754 108.800 0.013 0.000 2.394 17 G HA2 0.109 4.069 3.960 -0.000 0.000 0.215 17 G HA3 0.109 4.069 3.960 -0.000 0.000 0.215 17 G C 1.733 176.642 174.900 0.015 0.000 1.165 17 G CA 1.345 46.454 45.100 0.015 0.000 0.784 17 G HN 0.799 nan 8.290 nan 0.000 0.535 18 A N 0.692 123.520 122.820 0.014 0.000 1.873 18 A HA 0.094 4.414 4.320 -0.000 0.000 0.215 18 A C 2.381 179.971 177.584 0.010 0.000 1.186 18 A CA 1.223 53.268 52.037 0.013 0.000 0.616 18 A CB -0.330 18.677 19.000 0.012 0.000 0.823 18 A HN 0.354 nan 8.150 nan 0.000 0.442 19 I N -0.502 120.073 120.570 0.009 0.000 2.353 19 I HA -0.177 3.993 4.170 -0.000 0.000 0.248 19 I C 2.948 179.068 176.117 0.005 0.000 1.119 19 I CA 0.765 62.068 61.300 0.006 0.000 1.417 19 I CB -0.278 37.725 38.000 0.005 0.000 1.078 19 I HN 0.344 nan 8.210 nan 0.000 0.421 20 A N 0.592 123.416 122.820 0.007 0.000 1.892 20 A HA -0.205 4.115 4.320 -0.000 0.000 0.218 20 A C 2.428 180.015 177.584 0.006 0.000 1.188 20 A CA 2.149 54.190 52.037 0.006 0.000 0.631 20 A CB -1.099 17.906 19.000 0.009 0.000 0.822 20 A HN 0.239 nan 8.150 nan 0.000 0.447 21 V N -0.274 119.646 119.914 0.009 0.000 2.343 21 V HA -0.245 3.875 4.120 -0.000 0.000 0.247 21 V C 3.057 179.152 176.094 0.003 0.000 1.051 21 V CA 1.946 64.252 62.300 0.010 0.000 1.036 21 V CB -1.253 30.581 31.823 0.019 0.000 0.654 21 V HN 0.650 nan 8.190 nan 0.000 0.451 22 A N -0.092 122.730 122.820 0.003 0.000 1.908 22 A HA -0.201 4.119 4.320 -0.000 0.000 0.218 22 A C 2.182 179.763 177.584 -0.006 0.000 1.181 22 A CA 2.044 54.080 52.037 -0.001 0.000 0.627 22 A CB -0.542 18.459 19.000 0.001 0.000 0.818 22 A HN 0.514 nan 8.150 nan 0.000 0.445 23 I N -0.443 120.124 120.570 -0.005 0.000 2.179 23 I HA -0.256 3.914 4.170 -0.000 0.000 0.242 23 I C 2.326 178.434 176.117 -0.014 0.000 1.088 23 I CA 1.399 62.694 61.300 -0.008 0.000 1.357 23 I CB -0.319 37.678 38.000 -0.005 0.000 1.051 23 I HN 0.304 nan 8.210 nan 0.000 0.409 24 I N -0.009 120.552 120.570 -0.015 0.000 2.226 24 I HA -0.254 3.916 4.170 -0.000 0.000 0.245 24 I C 2.479 178.572 176.117 -0.040 0.000 1.100 24 I CA 1.181 62.466 61.300 -0.026 0.000 1.374 24 I CB -0.309 37.678 38.000 -0.022 0.000 1.057 24 I HN 0.038 nan 8.210 nan 0.000 0.413 25 V N 0.973 120.867 119.914 -0.035 0.000 2.358 25 V HA -0.284 3.836 4.120 -0.000 0.000 0.246 25 V C 2.523 178.594 176.094 -0.038 0.000 1.047 25 V CA 1.818 64.092 62.300 -0.044 0.000 1.035 25 V CB -0.724 31.083 31.823 -0.028 0.000 0.658 25 V HN 0.428 nan 8.190 nan 0.000 0.452 26 K N 0.534 120.919 120.400 -0.026 0.000 2.097 26 K HA -0.193 4.127 4.320 -0.000 0.000 0.206 26 K C 2.173 178.758 176.600 -0.025 0.000 1.049 26 K CA 1.627 57.901 56.287 -0.021 0.000 0.933 26 K CB -0.291 32.200 32.500 -0.014 0.000 0.717 26 K HN 0.418 nan 8.250 nan 0.000 0.442 27 A N 0.742 123.545 122.820 -0.028 0.000 1.877 27 A HA -0.136 4.183 4.320 -0.000 0.000 0.216 27 A C 2.175 179.737 177.584 -0.038 0.000 1.186 27 A CA 2.223 54.242 52.037 -0.029 0.000 0.620 27 A CB -1.047 17.936 19.000 -0.028 0.000 0.822 27 A HN 0.460 nan 8.150 nan 0.000 0.443 28 T N 0.260 114.782 114.554 -0.053 0.000 2.788 28 T HA -0.095 4.255 4.350 -0.000 0.000 0.268 28 T C 1.772 176.439 174.700 -0.055 0.000 1.044 28 T CA 1.543 63.602 62.100 -0.068 0.000 1.139 28 T CB -0.394 68.410 68.868 -0.107 0.000 0.867 28 T HN 0.422 nan 8.240 nan 0.000 0.454 29 I N 0.804 121.347 120.570 -0.044 0.000 2.252 29 I HA -0.119 4.051 4.170 -0.000 0.000 0.245 29 I C 2.640 178.741 176.117 -0.025 0.000 1.102 29 I CA 1.277 62.557 61.300 -0.033 0.000 1.385 29 I CB -0.296 37.689 38.000 -0.026 0.000 1.064 29 I HN 0.286 nan 8.210 nan 0.000 0.414 30 E N 0.615 120.801 120.200 -0.024 0.000 2.106 30 E HA -0.158 4.192 4.350 -0.000 0.000 0.192 30 E C 2.293 178.881 176.600 -0.020 0.000 0.984 30 E CA 1.186 57.575 56.400 -0.019 0.000 0.806 30 E CB -0.286 29.404 29.700 -0.017 0.000 0.750 30 E HN 0.593 nan 8.360 nan 0.000 0.458 31 G N 0.491 109.276 108.800 -0.025 0.000 2.394 31 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.215 31 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.215 31 G C 1.619 176.505 174.900 -0.023 0.000 1.165 31 G CA 1.081 46.167 45.100 -0.024 0.000 0.784 31 G HN 0.166 nan 8.290 nan 0.000 0.535 32 T N 0.960 115.498 114.554 -0.027 0.000 2.857 32 T HA -0.071 4.279 4.350 -0.000 0.000 0.266 32 T C 2.646 177.336 174.700 -0.017 0.000 1.048 32 T CA 1.621 63.707 62.100 -0.024 0.000 1.139 32 T CB -0.392 68.458 68.868 -0.029 0.000 0.874 32 T HN 0.256 nan 8.240 nan 0.000 0.455 33 T N 1.877 116.421 114.554 -0.016 0.000 2.684 33 T HA -0.098 4.252 4.350 -0.000 0.000 0.267 33 T C 2.170 176.864 174.700 -0.010 0.000 1.036 33 T CA 1.196 63.289 62.100 -0.012 0.000 1.148 33 T CB -0.151 68.711 68.868 -0.011 0.000 0.863 33 T HN 0.328 nan 8.240 nan 0.000 0.436 34 R N 0.263 120.757 120.500 -0.011 0.000 2.119 34 R HA 0.124 4.464 4.340 -0.000 0.000 0.222 34 R C 1.145 177.439 176.300 -0.009 0.000 1.088 34 R CA 0.790 56.885 56.100 -0.009 0.000 0.984 34 R CB 0.126 30.421 30.300 -0.010 0.000 0.884 34 R HN 0.163 nan 8.270 nan 0.000 0.447 35 Q N -0.834 118.960 119.800 -0.010 0.000 3.230 35 Q HA 0.204 4.544 4.340 -0.000 0.000 0.303 35 Q C -2.280 173.714 176.000 -0.010 0.000 0.884 35 Q CA -1.586 54.212 55.803 -0.009 0.000 0.859 35 Q CB 1.372 30.104 28.738 -0.010 0.000 1.432 35 Q HN -0.087 nan 8.270 nan 0.000 0.403 36 P HA -0.140 nan 4.420 nan 0.000 0.221 36 P C 0.497 177.793 177.300 -0.006 0.000 1.145 36 P CA 0.903 63.998 63.100 -0.008 0.000 0.795 36 P CB 0.507 32.204 31.700 -0.006 0.000 0.775 37 E N -0.876 119.321 120.200 -0.005 0.000 2.338 37 E HA -0.027 4.323 4.350 -0.000 0.000 0.197 37 E C 1.388 177.986 176.600 -0.004 0.000 1.007 37 E CA 0.584 56.982 56.400 -0.003 0.000 0.849 37 E CB -0.689 29.009 29.700 -0.002 0.000 0.774 37 E HN 0.215 nan 8.360 nan 0.000 0.506 38 L N -0.151 121.068 121.223 -0.007 0.000 2.628 38 L HA 0.197 4.537 4.340 -0.000 0.000 0.229 38 L C 2.064 178.925 176.870 -0.014 0.000 1.137 38 L CA -0.110 54.724 54.840 -0.009 0.000 0.909 38 L CB -0.036 42.016 42.059 -0.012 0.000 1.137 38 L HN 0.062 nan 8.230 nan 0.000 0.470 39 R N 0.737 121.229 120.500 -0.014 0.000 2.103 39 R HA -0.176 4.164 4.340 -0.000 0.000 0.242 39 R C 2.088 178.375 176.300 -0.021 0.000 1.142 39 R CA 1.765 57.853 56.100 -0.021 0.000 0.960 39 R CB -0.294 29.997 30.300 -0.013 0.000 0.858 39 R HN 0.421 nan 8.270 nan 0.000 0.439 40 G N -0.372 108.426 108.800 -0.003 0.000 2.511 40 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.216 40 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.216 40 G C 1.342 176.243 174.900 0.002 0.000 1.218 40 G CA 1.359 46.465 45.100 0.011 0.000 0.788 40 G HN 0.346 nan 8.290 nan 0.000 0.560 41 T N 1.505 116.059 114.554 -0.001 0.000 2.649 41 T HA -0.170 4.180 4.350 -0.000 0.000 0.268 41 T C 2.390 177.076 174.700 -0.023 0.000 1.036 41 T CA 1.503 63.600 62.100 -0.004 0.000 1.157 41 T CB -0.289 68.576 68.868 -0.005 0.000 0.861 41 T HN 0.173 nan 8.240 nan 0.000 0.445 42 L N 0.208 121.407 121.223 -0.041 0.000 2.156 42 L HA -0.026 4.314 4.340 -0.000 0.000 0.208 42 L C 2.860 179.655 176.870 -0.123 0.000 1.095 42 L CA 1.117 55.917 54.840 -0.067 0.000 0.770 42 L CB -0.550 41.471 42.059 -0.063 0.000 0.914 42 L HN 0.273 nan 8.230 nan 0.000 0.439 43 Q N -0.328 119.386 119.800 -0.144 0.000 2.167 43 Q HA -0.159 4.181 4.340 -0.000 0.000 0.202 43 Q C 2.121 177.955 176.000 -0.277 0.000 0.970 43 Q CA 1.832 57.453 55.803 -0.304 0.000 0.855 43 Q CB 0.079 28.703 28.738 -0.191 0.000 0.911 43 Q HN 0.452 nan 8.270 nan 0.000 0.438 44 T N 0.966 115.495 114.554 -0.042 0.000 2.777 44 T HA -0.083 4.267 4.350 -0.000 0.000 0.266 44 T C 1.767 176.481 174.700 0.023 0.000 1.040 44 T CA 0.716 62.855 62.100 0.065 0.000 1.141 44 T CB -0.096 68.813 68.868 0.067 0.000 0.868 44 T HN 0.210 nan 8.240 nan 0.000 0.444 45 L N 0.584 121.789 121.223 -0.030 0.000 2.083 45 L HA -0.054 4.285 4.340 -0.000 0.000 0.209 45 L C 2.643 179.482 176.870 -0.052 0.000 1.083 45 L CA 1.232 56.055 54.840 -0.028 0.000 0.752 45 L CB -0.472 41.566 42.059 -0.036 0.000 0.899 45 L HN 0.317 nan 8.230 nan 0.000 0.433 46 M N -0.803 118.709 119.600 -0.147 0.000 2.175 46 M HA -0.206 4.274 4.480 -0.000 0.000 0.264 46 M C 2.036 178.267 176.300 -0.115 0.000 1.063 46 M CA 1.869 57.048 55.300 -0.200 0.000 1.119 46 M CB -0.062 32.309 32.600 -0.381 0.000 1.377 46 M HN 0.108 nan 8.290 nan 0.000 0.415 47 F N -0.182 119.769 119.950 0.002 0.000 2.558 47 F HA -0.041 4.486 4.527 -0.000 0.000 0.298 47 F C 1.864 177.666 175.800 0.002 0.000 1.119 47 F CA 0.247 58.248 58.000 0.002 0.000 1.451 47 F CB 0.019 39.020 39.000 0.002 0.000 1.091 47 F HN 0.137 nan 8.300 nan 0.000 0.563 48 I N -0.690 119.974 120.570 0.157 0.000 2.385 48 I HA -0.062 4.108 4.170 -0.000 0.000 0.244 48 I C 2.793 178.948 176.117 0.063 0.000 1.089 48 I CA 1.085 62.440 61.300 0.092 0.000 1.410 48 I CB -0.968 37.069 38.000 0.061 0.000 1.117 48 I HN 0.063 nan 8.210 nan 0.000 0.429 49 G N 0.730 109.555 108.800 0.041 0.000 2.440 49 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.218 49 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.218 49 G C 1.720 176.640 174.900 0.033 0.000 1.154 49 G CA 0.941 46.056 45.100 0.024 0.000 0.767 49 G HN 0.198 nan 8.290 nan 0.000 0.552 50 V N 2.124 122.068 119.914 0.050 0.000 2.255 50 V HA -0.128 3.992 4.120 -0.000 0.000 0.247 50 V C 0.500 176.627 176.094 0.055 0.000 1.051 50 V CA 2.448 64.782 62.300 0.058 0.000 1.018 50 V CB -1.045 30.833 31.823 0.091 0.000 0.641 50 V HN 0.307 nan 8.190 nan 0.000 0.445 51 P HA -0.141 nan 4.420 nan 0.000 0.215 51 P C 1.986 179.306 177.300 0.033 0.000 1.157 51 P CA 1.459 64.586 63.100 0.046 0.000 0.868 51 P CB -0.094 31.634 31.700 0.046 0.000 0.788 52 L N -0.947 120.295 121.223 0.033 0.000 2.043 52 L HA -0.230 4.110 4.340 -0.000 0.000 0.212 52 L C 2.431 179.313 176.870 0.020 0.000 1.075 52 L CA 1.961 56.815 54.840 0.024 0.000 0.752 52 L CB -1.219 40.853 42.059 0.022 0.000 0.891 52 L HN -0.013 nan 8.230 nan 0.000 0.432 53 A N -0.929 121.904 122.820 0.021 0.000 2.014 53 A HA -0.123 4.197 4.320 -0.000 0.000 0.218 53 A C 2.086 179.681 177.584 0.018 0.000 1.163 53 A CA 1.027 53.074 52.037 0.017 0.000 0.652 53 A CB -0.194 18.815 19.000 0.016 0.000 0.808 53 A HN 0.341 nan 8.150 nan 0.000 0.449 54 E N -0.043 120.170 120.200 0.022 0.000 2.435 54 E HA 0.073 4.423 4.350 -0.000 0.000 0.195 54 E C 2.157 178.769 176.600 0.019 0.000 1.029 54 E CA 0.725 57.138 56.400 0.022 0.000 0.865 54 E CB -0.306 29.409 29.700 0.026 0.000 0.833 54 E HN 0.573 nan 8.360 nan 0.000 0.510 55 A N 1.187 124.018 122.820 0.018 0.000 1.873 55 A HA -0.190 4.130 4.320 -0.000 0.000 0.218 55 A C 2.524 180.116 177.584 0.014 0.000 1.193 55 A CA 1.815 53.862 52.037 0.015 0.000 0.629 55 A CB -0.754 18.254 19.000 0.014 0.000 0.826 55 A HN 0.150 nan 8.150 nan 0.000 0.447 56 V N 0.170 120.092 119.914 0.013 0.000 2.453 56 V HA -0.110 4.010 4.120 -0.000 0.000 0.247 56 V C -0.246 175.856 176.094 0.013 0.000 1.048 56 V CA 2.064 64.372 62.300 0.012 0.000 1.049 56 V CB -1.493 30.336 31.823 0.010 0.000 0.672 56 V HN 0.362 nan 8.190 nan 0.000 0.457 57 P HA -0.128 nan 4.420 nan 0.000 0.215 57 P C 1.832 179.142 177.300 0.017 0.000 1.153 57 P CA 1.558 64.667 63.100 0.015 0.000 0.853 57 P CB -0.007 31.702 31.700 0.016 0.000 0.788 58 I N -1.296 119.285 120.570 0.018 0.000 2.252 58 I HA -0.212 3.958 4.170 -0.000 0.000 0.245 58 I C 2.184 178.312 176.117 0.019 0.000 1.102 58 I CA 1.317 62.628 61.300 0.019 0.000 1.385 58 I CB -0.497 37.513 38.000 0.017 0.000 1.064 58 I HN -0.135 nan 8.210 nan 0.000 0.414 59 I N 0.669 121.248 120.570 0.016 0.000 2.286 59 I HA -0.275 3.895 4.170 -0.000 0.000 0.248 59 I C 2.720 178.847 176.117 0.017 0.000 1.115 59 I CA 1.233 62.542 61.300 0.016 0.000 1.392 59 I CB -0.535 37.472 38.000 0.013 0.000 1.065 59 I HN 0.180 nan 8.210 nan 0.000 0.418 60 A N 1.047 123.877 122.820 0.016 0.000 1.969 60 A HA -0.127 4.193 4.320 -0.000 0.000 0.218 60 A C 2.291 179.887 177.584 0.021 0.000 1.169 60 A CA 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