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_A 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 0.000 177.455 177.584 -0.215 0.000 1.274 2 A CA 0.000 51.869 52.037 -0.280 0.000 0.836 2 A CB 0.000 18.719 19.000 -0.469 0.000 0.831 3 F N 0.734 120.652 119.950 -0.054 0.000 2.075 3 F HA -0.042 4.486 4.527 0.001 0.000 0.297 3 F C 2.129 177.906 175.800 -0.038 0.000 1.113 3 F CA 1.794 59.761 58.000 -0.055 0.000 1.218 3 F CB -0.595 38.375 39.000 -0.050 0.000 0.984 3 F HN 0.321 nan 8.300 nan 0.000 0.472 4 L N 0.655 121.977 121.223 0.164 0.000 2.083 4 L HA 0.002 4.343 4.340 0.001 0.000 0.209 4 L C 2.322 179.220 176.870 0.047 0.000 1.083 4 L CA 2.099 56.990 54.840 0.086 0.000 0.752 4 L CB -1.571 40.526 42.059 0.063 0.000 0.899 4 L HN 0.138 nan 8.230 nan 0.000 0.433 5 G N -0.843 107.971 108.800 0.024 0.000 2.433 5 G HA2 -0.262 3.698 3.960 0.001 0.000 0.216 5 G HA3 -0.262 3.698 3.960 0.001 0.000 0.216 5 G C 1.614 176.523 174.900 0.015 0.000 1.186 5 G CA 0.954 46.058 45.100 0.007 0.000 0.779 5 G HN 0.651 nan 8.290 nan 0.000 0.543 6 A N 1.105 123.936 122.820 0.018 0.000 1.940 6 A HA 0.231 4.552 4.320 0.001 0.000 0.219 6 A C 2.796 180.402 177.584 0.038 0.000 1.176 6 A CA 2.322 54.375 52.037 0.027 0.000 0.631 6 A CB -0.739 18.278 19.000 0.028 0.000 0.814 6 A HN 0.832 nan 8.150 nan 0.000 0.446 7 A N -0.281 122.567 122.820 0.046 0.000 1.930 7 A HA -0.030 4.291 4.320 0.001 0.000 0.217 7 A C 2.096 179.697 177.584 0.027 0.000 1.175 7 A CA 1.474 53.534 52.037 0.038 0.000 0.627 7 A CB -0.496 18.528 19.000 0.040 0.000 0.815 7 A HN 0.509 nan 8.150 nan 0.000 0.443 8 I N -0.668 119.917 120.570 0.025 0.000 2.406 8 I HA -0.165 4.006 4.170 0.001 0.000 0.249 8 I C 2.920 179.048 176.117 0.018 0.000 1.122 8 I CA 0.829 62.141 61.300 0.019 0.000 1.431 8 I CB -0.297 37.712 38.000 0.016 0.000 1.087 8 I HN 0.343 nan 8.210 nan 0.000 0.424 9 A N 0.897 123.728 122.820 0.019 0.000 1.902 9 A HA -0.126 4.194 4.320 0.001 0.000 0.217 9 A C 2.522 180.119 177.584 0.022 0.000 1.181 9 A CA 1.829 53.877 52.037 0.019 0.000 0.623 9 A CB -0.717 18.295 19.000 0.020 0.000 0.818 9 A HN 0.409 nan 8.150 nan 0.000 0.443 10 A N -0.613 122.223 122.820 0.026 0.000 1.897 10 A HA 0.198 4.518 4.320 0.001 0.000 0.215 10 A C 2.388 179.985 177.584 0.022 0.000 1.181 10 A CA 1.796 53.850 52.037 0.027 0.000 0.620 10 A CB -1.278 17.742 19.000 0.033 0.000 0.821 10 A HN 0.674 nan 8.150 nan 0.000 0.443 11 G N -0.450 108.362 108.800 0.020 0.000 2.402 11 G HA2 -0.035 3.926 3.960 0.001 0.000 0.216 11 G HA3 -0.035 3.926 3.960 0.001 0.000 0.216 11 G C 1.405 176.314 174.900 0.015 0.000 1.162 11 G CA 1.033 46.142 45.100 0.016 0.000 0.777 11 G HN 0.314 nan 8.290 nan 0.000 0.539 12 L N 1.452 122.684 121.223 0.015 0.000 2.017 12 L HA 0.069 4.409 4.340 0.001 0.000 0.208 12 L C 3.260 180.138 176.870 0.014 0.000 1.073 12 L CA 1.835 56.682 54.840 0.013 0.000 0.745 12 L CB -0.981 41.086 42.059 0.012 0.000 0.894 12 L HN 0.281 nan 8.230 nan 0.000 0.432 13 A N -1.114 121.715 122.820 0.016 0.000 1.972 13 A HA -0.122 4.199 4.320 0.001 0.000 0.219 13 A C 2.447 180.041 177.584 0.016 0.000 1.169 13 A CA 1.678 53.725 52.037 0.016 0.000 0.635 13 A CB -0.825 18.186 19.000 0.019 0.000 0.810 13 A HN 0.429 nan 8.150 nan 0.000 0.446 14 A N -0.573 122.257 122.820 0.017 0.000 1.898 14 A HA 0.014 4.334 4.320 0.001 0.000 0.216 14 A C 2.225 179.818 177.584 0.014 0.000 1.181 14 A CA 1.732 53.778 52.037 0.016 0.000 0.620 14 A CB -0.889 18.120 19.000 0.016 0.000 0.819 14 A HN 0.363 nan 8.150 nan 0.000 0.442 15 V N -0.117 119.805 119.914 0.013 0.000 2.295 15 V HA -0.238 3.883 4.120 0.001 0.000 0.246 15 V C 3.066 179.167 176.094 0.012 0.000 1.049 15 V CA 1.933 64.240 62.300 0.011 0.000 1.024 15 V CB -1.244 30.585 31.823 0.010 0.000 0.648 15 V HN 0.622 nan 8.190 nan 0.000 0.447 16 A N 0.502 123.329 122.820 0.012 0.000 1.865 16 A HA -0.124 4.196 4.320 0.001 0.000 0.217 16 A C 2.431 180.023 177.584 0.013 0.000 1.191 16 A CA 2.166 54.210 52.037 0.012 0.000 0.623 16 A CB -1.377 17.631 19.000 0.012 0.000 0.826 16 A HN 0.520 nan 8.150 nan 0.000 0.444 17 G N -0.760 108.049 108.800 0.015 0.000 2.421 17 G HA2 0.024 3.984 3.960 0.001 0.000 0.216 17 G HA3 0.024 3.984 3.960 0.001 0.000 0.216 17 G C 1.784 176.694 174.900 0.017 0.000 1.171 17 G CA 1.605 46.715 45.100 0.017 0.000 0.775 17 G HN 0.829 nan 8.290 nan 0.000 0.543 18 A N 0.878 123.708 122.820 0.016 0.000 1.877 18 A HA 0.032 4.352 4.320 0.001 0.000 0.216 18 A C 2.344 179.937 177.584 0.015 0.000 1.186 18 A CA 1.484 53.531 52.037 0.016 0.000 0.620 18 A CB -0.290 18.718 19.000 0.014 0.000 0.822 18 A HN 0.279 nan 8.150 nan 0.000 0.443 19 I N -0.021 120.557 120.570 0.013 0.000 2.315 19 I HA -0.191 3.980 4.170 0.001 0.000 0.248 19 I C 2.923 179.047 176.117 0.011 0.000 1.117 19 I CA 1.309 62.616 61.300 0.011 0.000 1.404 19 I CB -1.717 36.289 38.000 0.009 0.000 1.071 19 I HN 0.357 nan 8.210 nan 0.000 0.419 20 A N 0.949 123.777 122.820 0.013 0.000 1.883 20 A HA -0.156 4.164 4.320 0.001 0.000 0.217 20 A C 2.562 180.156 177.584 0.016 0.000 1.186 20 A CA 1.986 54.031 52.037 0.013 0.000 0.624 20 A CB -1.047 17.962 19.000 0.015 0.000 0.822 20 A HN 0.231 nan 8.150 nan 0.000 0.444 21 V N -0.087 119.839 119.914 0.020 0.000 2.332 21 V HA -0.274 3.847 4.120 0.001 0.000 0.248 21 V C 3.060 179.165 176.094 0.019 0.000 1.055 21 V CA 1.992 64.307 62.300 0.025 0.000 1.038 21 V CB -1.278 30.563 31.823 0.031 0.000 0.651 21 V HN 0.638 nan 8.190 nan 0.000 0.450 22 A N -0.092 122.737 122.820 0.015 0.000 1.908 22 A HA -0.200 4.120 4.320 0.001 0.000 0.218 22 A C 2.171 179.758 177.584 0.006 0.000 1.181 22 A CA 2.075 54.119 52.037 0.011 0.000 0.627 22 A CB -0.548 18.458 19.000 0.009 0.000 0.818 22 A HN 0.527 nan 8.150 nan 0.000 0.445 23 I N -0.458 120.116 120.570 0.006 0.000 2.252 23 I HA -0.241 3.930 4.170 0.001 0.000 0.245 23 I C 2.289 178.406 176.117 -0.000 0.000 1.102 23 I CA 1.275 62.577 61.300 0.003 0.000 1.385 23 I CB -0.302 37.700 38.000 0.004 0.000 1.064 23 I HN 0.299 nan 8.210 nan 0.000 0.414 24 I N -0.053 120.518 120.570 0.002 0.000 2.252 24 I HA -0.233 3.937 4.170 0.001 0.000 0.245 24 I C 2.455 178.564 176.117 -0.013 0.000 1.102 24 I CA 1.143 62.441 61.300 -0.002 0.000 1.385 24 I CB -0.301 37.703 38.000 0.007 0.000 1.064 24 I HN 0.023 nan 8.210 nan 0.000 0.414 25 V N 0.896 120.806 119.914 -0.007 0.000 2.453 25 V HA -0.258 3.862 4.120 0.001 0.000 0.247 25 V C 2.506 178.588 176.094 -0.019 0.000 1.048 25 V CA 1.645 63.936 62.300 -0.015 0.000 1.049 25 V CB -0.712 31.111 31.823 0.000 0.000 0.672 25 V HN 0.408 nan 8.190 nan 0.000 0.457 26 K N 0.594 120.988 120.400 -0.011 0.000 2.063 26 K HA -0.208 4.112 4.320 0.001 0.000 0.208 26 K C 2.198 178.789 176.600 -0.016 0.000 1.048 26 K CA 1.677 57.958 56.287 -0.011 0.000 0.928 26 K CB -0.305 32.191 32.500 -0.006 0.000 0.713 26 K HN 0.423 nan 8.250 nan 0.000 0.442 27 A N 0.670 123.480 122.820 -0.017 0.000 1.877 27 A HA -0.145 4.175 4.320 0.001 0.000 0.216 27 A C 2.179 179.745 177.584 -0.030 0.000 1.186 27 A CA 2.264 54.289 52.037 -0.020 0.000 0.620 27 A CB -1.041 17.948 19.000 -0.018 0.000 0.822 27 A HN 0.461 nan 8.150 nan 0.000 0.443 28 T N 0.203 114.733 114.554 -0.041 0.000 2.746 28 T HA -0.093 4.258 4.350 0.001 0.000 0.267 28 T C 1.781 176.451 174.700 -0.051 0.000 1.039 28 T CA 1.543 63.607 62.100 -0.059 0.000 1.142 28 T CB -0.387 68.426 68.868 -0.092 0.000 0.866 28 T HN 0.414 nan 8.240 nan 0.000 0.444 29 I N 0.675 121.222 120.570 -0.039 0.000 2.252 29 I HA -0.122 4.049 4.170 0.001 0.000 0.245 29 I C 2.668 178.770 176.117 -0.024 0.000 1.102 29 I CA 1.310 62.592 61.300 -0.030 0.000 1.385 29 I CB -0.236 37.751 38.000 -0.021 0.000 1.064 29 I HN 0.267 nan 8.210 nan 0.000 0.414 30 E N 0.439 120.626 120.200 -0.021 0.000 2.072 30 E HA -0.147 4.204 4.350 0.001 0.000 0.191 30 E C 2.280 178.869 176.600 -0.019 0.000 0.985 30 E CA 1.120 57.510 56.400 -0.017 0.000 0.801 30 E CB -0.246 29.445 29.700 -0.014 0.000 0.750 30 E HN 0.563 nan 8.360 nan 0.000 0.452 31 G N -0.008 108.779 108.800 -0.023 0.000 2.403 31 G HA2 -0.208 3.752 3.960 0.001 0.000 0.216 31 G HA3 -0.208 3.752 3.960 0.001 0.000 0.216 31 G C 1.590 176.475 174.900 -0.025 0.000 1.154 31 G CA 1.069 46.155 45.100 -0.023 0.000 0.784 31 G HN 0.179 nan 8.290 nan 0.000 0.538 32 T N 0.947 115.483 114.554 -0.031 0.000 2.867 32 T HA -0.080 4.271 4.350 0.001 0.000 0.268 32 T C 2.624 177.311 174.700 -0.022 0.000 1.057 32 T CA 1.669 63.751 62.100 -0.030 0.000 1.136 32 T CB -0.307 68.538 68.868 -0.038 0.000 0.874 32 T HN 0.277 nan 8.240 nan 0.000 0.466 33 T N 1.516 116.058 114.554 -0.019 0.000 2.821 33 T HA -0.006 4.344 4.350 0.001 0.000 0.267 33 T C 2.151 176.844 174.700 -0.012 0.000 1.046 33 T CA 0.905 62.996 62.100 -0.014 0.000 1.139 33 T CB -0.060 68.800 68.868 -0.013 0.000 0.871 33 T HN 0.311 nan 8.240 nan 0.000 0.454 34 R N 0.387 120.879 120.500 -0.013 0.000 2.127 34 R HA 0.144 4.485 4.340 0.001 0.000 0.217 34 R C 0.546 176.839 176.300 -0.011 0.000 1.074 34 R CA 0.786 56.879 56.100 -0.011 0.000 0.991 34 R CB 0.312 30.605 30.300 -0.011 0.000 0.895 34 R HN 0.190 nan 8.270 nan 0.000 0.450 35 Q N -0.690 119.102 119.800 -0.013 0.000 3.484 35 Q HA 0.190 4.531 4.340 0.001 0.000 0.255 35 Q C -2.324 173.667 176.000 -0.015 0.000 0.909 35 Q CA -1.568 54.227 55.803 -0.013 0.000 0.774 35 Q CB 1.695 30.425 28.738 -0.013 0.000 1.431 35 Q HN 0.047 nan 8.270 nan 0.000 0.423 36 P HA -0.205 nan 4.420 nan 0.000 0.219 36 P C 0.568 177.860 177.300 -0.014 0.000 1.146 36 P CA 1.332 64.424 63.100 -0.015 0.000 0.808 36 P CB 0.413 32.107 31.700 -0.011 0.000 0.779 37 E N -0.391 119.802 120.200 -0.012 0.000 2.396 37 E HA -0.109 4.242 4.350 0.001 0.000 0.200 37 E C 1.254 177.846 176.600 -0.013 0.000 1.023 37 E CA 0.789 57.183 56.400 -0.010 0.000 0.857 37 E CB -1.039 28.657 29.700 -0.008 0.000 0.775 37 E HN 0.327 nan 8.360 nan 0.000 0.525 38 L N 0.104 121.316 121.223 -0.017 0.000 2.769 38 L HA 0.316 4.656 4.340 0.001 0.000 0.240 38 L C 2.069 178.921 176.870 -0.029 0.000 1.163 38 L CA -0.346 54.481 54.840 -0.020 0.000 0.962 38 L CB -0.065 41.981 42.059 -0.021 0.000 1.258 38 L HN 0.036 nan 8.230 nan 0.000 0.513 39 R N 1.427 121.909 120.500 -0.029 0.000 2.133 39 R HA -0.217 4.124 4.340 0.001 0.000 0.245 39 R C 2.143 178.412 176.300 -0.051 0.000 1.137 39 R CA 2.258 58.334 56.100 -0.040 0.000 0.947 39 R CB -0.439 29.844 30.300 -0.029 0.000 0.865 39 R HN 0.417 nan 8.270 nan 0.000 0.437 40 G N -0.987 107.793 108.800 -0.034 0.000 2.421 40 G HA2 -0.323 3.637 3.960 0.001 0.000 0.216 40 G HA3 -0.323 3.637 3.960 0.001 0.000 0.216 40 G C 1.461 176.339 174.900 -0.037 0.000 1.171 40 G CA 1.323 46.405 45.100 -0.029 0.000 0.775 40 G HN 0.557 nan 8.290 nan 0.000 0.543 41 T N 0.155 114.691 114.554 -0.030 0.000 2.821 41 T HA 0.020 4.370 4.350 0.001 0.000 0.267 41 T C 2.447 177.119 174.700 -0.047 0.000 1.046 41 T CA 1.123 63.207 62.100 -0.028 0.000 1.139 41 T CB -0.260 68.597 68.868 -0.018 0.000 0.871 41 T HN 0.179 nan 8.240 nan 0.000 0.454 42 L N 0.404 121.591 121.223 -0.060 0.000 2.201 42 L HA 0.005 4.345 4.340 0.001 0.000 0.212 42 L C 3.000 179.789 176.870 -0.136 0.000 1.105 42 L CA 1.567 56.359 54.840 -0.078 0.000 0.775 42 L CB -0.603 41.413 42.059 -0.070 0.000 0.913 42 L HN 0.436 nan 8.230 nan 0.000 0.440 43 Q N -0.408 119.287 119.800 -0.175 0.000 2.245 43 Q HA -0.127 4.214 4.340 0.001 0.000 0.201 43 Q C 1.948 177.729 176.000 -0.364 0.000 0.955 43 Q CA 1.449 57.043 55.803 -0.349 0.000 0.870 43 Q CB 0.225 28.767 28.738 -0.327 0.000 0.945 43 Q HN 0.349 nan 8.270 nan 0.000 0.461 44 T N 0.999 115.473 114.554 -0.133 0.000 2.857 44 T HA -0.083 4.268 4.350 0.001 0.000 0.266 44 T C 1.537 176.235 174.700 -0.002 0.000 1.048 44 T CA 0.549 62.643 62.100 -0.010 0.000 1.139 44 T CB -0.050 68.831 68.868 0.021 0.000 0.874 44 T HN 0.138 nan 8.240 nan 0.000 0.455 45 L N 1.307 122.506 121.223 -0.040 0.000 2.012 45 L HA 0.018 4.358 4.340 0.001 0.000 0.210 45 L C 2.398 179.254 176.870 -0.023 0.000 1.073 45 L CA 1.720 56.547 54.840 -0.023 0.000 0.748 45 L CB -1.037 41.002 42.059 -0.034 0.000 0.891 45 L HN 0.353 nan 8.230 nan 0.000 0.431 46 M N -2.288 117.255 119.600 -0.095 0.000 2.175 46 M HA -0.231 4.249 4.480 0.001 0.000 0.264 46 M C 1.882 178.213 176.300 0.050 0.000 1.063 46 M CA 1.747 56.992 55.300 -0.090 0.000 1.119 46 M CB -0.144 32.320 32.600 -0.227 0.000 1.377 46 M HN 0.070 nan 8.290 nan 0.000 0.415 47 F N 0.485 120.436 119.950 0.002 0.000 2.558 47 F HA 0.085 4.612 4.527 -0.000 0.000 0.298 47 F C 1.933 177.734 175.800 0.002 0.000 1.119 47 F CA 0.551 58.552 58.000 0.002 0.000 1.451 47 F CB -0.656 38.345 39.000 0.001 0.000 1.091 47 F HN 0.173 nan 8.300 nan 0.000 0.563 48 I N -1.085 119.591 120.570 0.175 0.000 2.339 48 I HA -0.057 4.113 4.170 0.001 0.000 0.245 48 I C 2.670 178.832 176.117 0.074 0.000 1.096 48 I CA 1.137 62.497 61.300 0.099 0.000 1.408 48 I CB -0.922 37.116 38.000 0.064 0.000 1.092 48 I HN 0.082 nan 8.210 nan 0.000 0.423 49 G N 0.618 109.457 108.800 0.064 0.000 2.402 49 G HA2 -0.156 3.804 3.960 0.001 0.000 0.216 49 G HA3 -0.156 3.804 3.960 0.001 0.000 0.216 49 G C 1.715 176.646 174.900 0.051 0.000 1.162 49 G CA 0.674 45.801 45.100 0.045 0.000 0.777 49 G HN 0.181 nan 8.290 nan 0.000 0.539 50 V N 2.117 122.077 119.914 0.076 0.000 2.255 50 V HA -0.130 3.991 4.120 0.001 0.000 0.247 50 V C 0.405 176.532 176.094 0.056 0.000 1.051 50 V CA 2.370 64.714 62.300 0.074 0.000 1.018 50 V CB -1.101 30.790 31.823 0.113 0.000 0.641 50 V HN 0.299 nan 8.190 nan 0.000 0.445 51 P HA -0.117 nan 4.420 nan 0.000 0.216 51 P C 1.951 179.268 177.300 0.027 0.000 1.153 51 P CA 1.365 64.485 63.100 0.034 0.000 0.848 51 P CB -0.057 31.660 31.700 0.028 0.000 0.787 52 L N -0.955 120.286 121.223 0.030 0.000 2.046 52 L HA -0.181 4.159 4.340 0.001 0.000 0.208 52 L C 2.471 179.353 176.870 0.021 0.000 1.077 52 L CA 1.652 56.505 54.840 0.023 0.000 0.747 52 L CB -1.153 40.920 42.059 0.023 0.000 0.896 52 L HN -0.043 nan 8.230 nan 0.000 0.432 53 A N -0.685 122.149 122.820 0.024 0.000 1.972 53 A HA -0.160 4.161 4.320 0.001 0.000 0.219 53 A C 2.119 179.715 177.584 0.019 0.000 1.169 53 A CA 1.316 53.365 52.037 0.021 0.000 0.635 53 A CB -0.245 18.769 19.000 0.022 0.000 0.810 53 A HN 0.330 nan 8.150 nan 0.000 0.446 54 E N -0.165 120.048 120.200 0.021 0.000 2.435 54 E HA 0.099 4.450 4.350 0.001 0.000 0.195 54 E C 2.159 178.768 176.600 0.015 0.000 1.029 54 E CA 0.731 57.142 56.400 0.019 0.000 0.865 54 E CB -0.395 29.317 29.700 0.020 0.000 0.833 54 E HN 0.569 nan 8.360 nan 0.000 0.510 55 A N 1.075 123.903 122.820 0.014 0.000 1.859 55 A HA -0.200 4.120 4.320 0.001 0.000 0.217 55 A C 2.515 180.106 177.584 0.011 0.000 1.198 55 A CA 1.942 53.986 52.037 0.012 0.000 0.629 55 A CB -0.771 18.236 19.000 0.011 0.000 0.830 55 A HN 0.157 nan 8.150 nan 0.000 0.446 56 V N 0.210 120.131 119.914 0.012 0.000 2.453 56 V HA -0.102 4.018 4.120 0.001 0.000 0.247 56 V C -0.262 175.840 176.094 0.013 0.000 1.048 56 V CA 2.022 64.329 62.300 0.011 0.000 1.049 56 V CB -1.489 30.340 31.823 0.011 0.000 0.672 56 V HN 0.351 nan 8.190 nan 0.000 0.457 57 P HA -0.155 nan 4.420 nan 0.000 0.216 57 P C 1.788 179.098 177.300 0.016 0.000 1.150 57 P CA 1.662 64.771 63.100 0.015 0.000 0.843 57 P CB -0.022 31.688 31.700 0.016 0.000 0.787 58 I N -1.734 118.845 120.570 0.015 0.000 2.353 58 I HA -0.181 3.989 4.170 0.001 0.000 0.248 58 I C 2.221 178.348 176.117 0.016 0.000 1.119 58 I CA 1.132 62.441 61.300 0.015 0.000 1.417 58 I CB -0.403 37.604 38.000 0.012 0.000 1.078 58 I HN -0.128 nan 8.210 nan 0.000 0.421 59 I N 0.806 121.384 120.570 0.014 0.000 2.226 59 I HA -0.273 3.898 4.170 0.001 0.000 0.245 59 I C 2.767 178.894 176.117 0.017 0.000 1.100 59 I CA 1.327 62.635 61.300 0.014 0.000 1.374 59 I CB -0.411 37.596 38.000 0.012 0.000 1.057 59 I HN 0.160 nan 8.210 nan 0.000 0.413 60 A N 0.806 123.636 122.820 0.017 0.000 1.978 60 A HA -0.179 4.142 4.320 0.001 0.000 0.220 60 A C 2.256 179.856 177.584 0.025 0.000 1.170 60 A CA 1.354 53.403 52.037 0.019 0.000 0.636 60 A CB -0.579 18.431 19.000 0.017 0.000 0.810 60 A HN 0.321 nan 8.150 nan 0.000 0.448 61 I N -0.201 120.385 120.570 0.027 0.000 2.252 61 I HA -0.157 4.013 4.170 0.001 0.000 0.245 61 I C 2.507 178.649 176.117 0.042 0.000 1.102 61 I CA 1.093 62.413 61.300 0.034 0.000 1.385 61 I CB -1.145 36.874 38.000 0.031 0.000 1.064 61 I HN 0.155 nan 8.210 nan 0.000 0.414 62 V N 1.224 121.158 119.914 0.034 0.000 2.332 62 V HA -0.280 3.840 4.120 0.001 0.000 0.248 62 V C 2.484 178.606 176.094 0.046 0.000 1.055 62 V CA 1.697 64.019 62.300 0.037 0.000 1.038 62 V CB -0.427 31.410 31.823 0.023 0.000 0.651 62 V HN 0.268 nan 8.190 nan 0.000 0.450 63 I N 0.119 120.710 120.570 0.036 0.000 2.179 63 I HA -0.274 3.896 4.170 0.001 0.000 0.242 63 I C 2.772 178.915 176.117 0.043 0.000 1.088 63 I CA 1.871 63.192 61.300 0.034 0.000 1.357 63 I CB -0.501 37.513 38.000 0.023 0.000 1.051 63 I HN 0.366 nan 8.210 nan 0.000 0.409 64 S N 0.927 116.653 115.700 0.044 0.000 2.392 64 S HA -0.222 4.249 4.470 0.001 0.000 0.232 64 S C 2.019 176.662 174.600 0.072 0.000 1.041 64 S CA 1.645 59.873 58.200 0.047 0.000 1.026 64 S CB -0.370 62.859 63.200 0.048 0.000 0.845 64 S HN 0.365 nan 8.310 nan 0.000 0.465 65 L N 0.534 121.827 121.223 0.116 0.000 2.131 65 L HA 0.039 4.380 4.340 0.001 0.000 0.206 65 L C 2.439 179.468 176.870 0.265 0.000 1.087 65 L CA 0.784 55.765 54.840 0.235 0.000 0.767 65 L CB -0.457 41.740 42.059 0.230 0.000 0.917 65 L HN 0.330 nan 8.230 nan 0.000 0.441 66 L N -0.331 120.979 121.223 0.146 0.000 2.083 66 L HA -0.242 4.098 4.340 0.001 0.000 0.209 66 L C 2.487 179.401 176.870 0.073 0.000 1.083 66 L CA 1.357 56.266 54.840 0.114 0.000 0.752 66 L CB -0.529 41.566 42.059 0.061 0.000 0.899 66 L HN 0.229 nan 8.230 nan 0.000 0.433 67 I N -0.406 120.184 120.570 0.032 0.000 2.163 67 I HA -0.328 3.843 4.170 0.001 0.000 0.243 67 I C 2.561 178.623 176.117 -0.091 0.000 1.085 67 I CA 1.388 62.672 61.300 -0.026 0.000 1.347 67 I CB -0.251 37.732 38.000 -0.028 0.000 1.044 67 I HN 0.246 nan 8.210 nan 0.000 0.408 68 L N -0.377 120.779 121.223 -0.112 0.000 1.994 68 L HA -0.135 4.205 4.340 0.001 0.000 0.208 68 L C 1.006 177.623 176.870 -0.422 0.000 1.071 68 L CA 1.541 56.184 54.840 -0.329 0.000 0.745 68 L CB -0.273 41.500 42.059 -0.478 0.000 0.892 68 L HN 0.050 nan 8.230 nan 0.000 0.431 69 F N 0.000 119.940 119.950 -0.016 0.000 0.000 69 F HA 0.000 4.527 4.527 0.000 0.000 0.000 69 F CA 0.000 57.992 58.000 -0.014 0.000 0.000 69 F CB 0.000 39.000 39.000 -0.001 0.000 0.000 69 F HN 0.000 nan 8.300 nan 0.000 0.000