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_H 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 0.000 177.439 177.584 -0.242 0.000 1.274 2 A CA 0.000 51.848 52.037 -0.314 0.000 0.836 2 A CB 0.000 18.708 19.000 -0.486 0.000 0.831 3 F N 0.156 120.070 119.950 -0.060 0.000 2.128 3 F HA -0.012 4.515 4.527 -0.000 0.000 0.295 3 F C 2.122 177.896 175.800 -0.042 0.000 1.100 3 F CA 1.438 59.401 58.000 -0.062 0.000 1.260 3 F CB -0.072 38.895 39.000 -0.056 0.000 1.009 3 F HN 0.324 nan 8.300 nan 0.000 0.476 4 L N 0.736 122.051 121.223 0.153 0.000 2.046 4 L HA -0.025 4.314 4.340 -0.000 0.000 0.208 4 L C 2.404 179.299 176.870 0.042 0.000 1.077 4 L CA 2.029 56.917 54.840 0.080 0.000 0.747 4 L CB -1.335 40.758 42.059 0.057 0.000 0.896 4 L HN 0.098 nan 8.230 nan 0.000 0.432 5 G N -1.101 107.708 108.800 0.016 0.000 2.433 5 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.216 5 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.216 5 G C 1.626 176.532 174.900 0.010 0.000 1.186 5 G CA 0.862 45.963 45.100 0.001 0.000 0.779 5 G HN 0.616 nan 8.290 nan 0.000 0.543 6 A N 1.115 123.941 122.820 0.011 0.000 1.948 6 A HA 0.168 4.488 4.320 -0.000 0.000 0.220 6 A C 2.783 180.386 177.584 0.033 0.000 1.177 6 A CA 2.500 54.550 52.037 0.021 0.000 0.636 6 A CB -0.746 18.266 19.000 0.020 0.000 0.815 6 A HN 0.856 nan 8.150 nan 0.000 0.449 7 A N -0.472 122.373 122.820 0.042 0.000 1.929 7 A HA 0.040 4.360 4.320 -0.000 0.000 0.216 7 A C 2.106 179.705 177.584 0.025 0.000 1.176 7 A CA 1.294 53.351 52.037 0.035 0.000 0.628 7 A CB -0.473 18.550 19.000 0.038 0.000 0.816 7 A HN 0.496 nan 8.150 nan 0.000 0.444 8 I N -0.351 120.233 120.570 0.023 0.000 2.202 8 I HA -0.239 3.931 4.170 -0.000 0.000 0.242 8 I C 2.997 179.123 176.117 0.016 0.000 1.091 8 I CA 0.960 62.270 61.300 0.017 0.000 1.368 8 I CB -0.364 37.644 38.000 0.014 0.000 1.058 8 I HN 0.353 nan 8.210 nan 0.000 0.410 9 A N 0.821 123.650 122.820 0.016 0.000 1.883 9 A HA -0.215 4.105 4.320 -0.000 0.000 0.217 9 A C 2.494 180.090 177.584 0.020 0.000 1.186 9 A CA 2.182 54.229 52.037 0.017 0.000 0.624 9 A CB -0.821 18.190 19.000 0.018 0.000 0.822 9 A HN 0.453 nan 8.150 nan 0.000 0.444 10 A N -0.784 122.050 122.820 0.023 0.000 1.898 10 A HA 0.259 4.579 4.320 -0.000 0.000 0.214 10 A C 2.435 180.031 177.584 0.020 0.000 1.183 10 A CA 1.653 53.705 52.037 0.025 0.000 0.622 10 A CB -1.396 17.622 19.000 0.030 0.000 0.824 10 A HN 0.721 nan 8.150 nan 0.000 0.444 11 G N 0.223 109.034 108.800 0.018 0.000 2.491 11 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.218 11 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.218 11 G C 1.558 176.466 174.900 0.013 0.000 1.180 11 G CA 1.196 46.305 45.100 0.015 0.000 0.774 11 G HN 0.412 nan 8.290 nan 0.000 0.562 12 L N 0.619 121.850 121.223 0.013 0.000 2.083 12 L HA -0.059 4.281 4.340 -0.000 0.000 0.209 12 L C 3.441 180.319 176.870 0.012 0.000 1.083 12 L CA 0.970 55.817 54.840 0.012 0.000 0.752 12 L CB -0.470 41.595 42.059 0.011 0.000 0.899 12 L HN 0.334 nan 8.230 nan 0.000 0.433 13 A N 0.115 122.944 122.820 0.015 0.000 1.933 13 A HA -0.173 4.147 4.320 -0.000 0.000 0.218 13 A C 2.536 180.129 177.584 0.016 0.000 1.175 13 A CA 1.753 53.800 52.037 0.016 0.000 0.628 13 A CB -0.613 18.398 19.000 0.018 0.000 0.814 13 A HN 0.409 nan 8.150 nan 0.000 0.444 14 A N -0.613 122.216 122.820 0.016 0.000 1.873 14 A HA 0.019 4.339 4.320 -0.000 0.000 0.215 14 A C 2.239 179.831 177.584 0.013 0.000 1.186 14 A CA 1.720 53.766 52.037 0.015 0.000 0.616 14 A CB -0.961 18.048 19.000 0.015 0.000 0.823 14 A HN 0.369 nan 8.150 nan 0.000 0.442 15 V N -0.037 119.884 119.914 0.011 0.000 2.287 15 V HA -0.280 3.840 4.120 -0.000 0.000 0.248 15 V C 3.078 179.178 176.094 0.010 0.000 1.053 15 V CA 2.076 64.382 62.300 0.009 0.000 1.027 15 V CB -1.310 30.518 31.823 0.008 0.000 0.646 15 V HN 0.634 nan 8.190 nan 0.000 0.447 16 A N 0.427 123.253 122.820 0.010 0.000 1.851 16 A HA -0.146 4.173 4.320 -0.000 0.000 0.216 16 A C 2.442 180.033 177.584 0.011 0.000 1.195 16 A CA 2.254 54.297 52.037 0.010 0.000 0.622 16 A CB -1.447 17.560 19.000 0.011 0.000 0.831 16 A HN 0.534 nan 8.150 nan 0.000 0.444 17 G N -0.859 107.949 108.800 0.013 0.000 2.421 17 G HA2 0.024 3.984 3.960 -0.000 0.000 0.216 17 G HA3 0.024 3.984 3.960 -0.000 0.000 0.216 17 G C 1.768 176.677 174.900 0.015 0.000 1.171 17 G CA 1.616 46.725 45.100 0.015 0.000 0.775 17 G HN 0.844 nan 8.290 nan 0.000 0.543 18 A N 0.856 123.685 122.820 0.013 0.000 1.877 18 A HA 0.050 4.369 4.320 -0.000 0.000 0.216 18 A C 2.346 179.936 177.584 0.010 0.000 1.186 18 A CA 1.415 53.459 52.037 0.012 0.000 0.620 18 A CB -0.281 18.726 19.000 0.012 0.000 0.822 18 A HN 0.268 nan 8.150 nan 0.000 0.443 19 I N 0.054 120.629 120.570 0.008 0.000 2.252 19 I HA -0.204 3.966 4.170 -0.000 0.000 0.245 19 I C 2.942 179.062 176.117 0.005 0.000 1.102 19 I CA 1.354 62.657 61.300 0.006 0.000 1.385 19 I CB -1.693 36.310 38.000 0.005 0.000 1.064 19 I HN 0.357 nan 8.210 nan 0.000 0.414 20 A N 0.761 123.585 122.820 0.007 0.000 1.877 20 A HA -0.154 4.166 4.320 -0.000 0.000 0.216 20 A C 2.561 180.149 177.584 0.007 0.000 1.186 20 A CA 1.930 53.971 52.037 0.007 0.000 0.620 20 A CB -1.037 17.968 19.000 0.009 0.000 0.822 20 A HN 0.235 nan 8.150 nan 0.000 0.443 21 V N -0.076 119.844 119.914 0.010 0.000 2.332 21 V HA -0.290 3.830 4.120 -0.000 0.000 0.248 21 V C 3.064 179.160 176.094 0.004 0.000 1.055 21 V CA 2.058 64.365 62.300 0.011 0.000 1.038 21 V CB -1.309 30.525 31.823 0.018 0.000 0.651 21 V HN 0.640 nan 8.190 nan 0.000 0.450 22 A N -0.096 122.726 122.820 0.004 0.000 1.883 22 A HA -0.206 4.114 4.320 -0.000 0.000 0.217 22 A C 2.187 179.768 177.584 -0.005 0.000 1.186 22 A CA 2.099 54.136 52.037 -0.000 0.000 0.624 22 A CB -0.591 18.409 19.000 0.001 0.000 0.822 22 A HN 0.503 nan 8.150 nan 0.000 0.444 23 I N -0.323 120.245 120.570 -0.004 0.000 2.163 23 I HA -0.292 3.878 4.170 -0.000 0.000 0.243 23 I C 2.319 178.429 176.117 -0.011 0.000 1.085 23 I CA 1.513 62.810 61.300 -0.006 0.000 1.347 23 I CB -0.313 37.684 38.000 -0.004 0.000 1.044 23 I HN 0.331 nan 8.210 nan 0.000 0.408 24 I N -0.276 120.287 120.570 -0.012 0.000 2.252 24 I HA -0.233 3.937 4.170 -0.000 0.000 0.245 24 I C 2.464 178.561 176.117 -0.033 0.000 1.102 24 I CA 1.062 62.350 61.300 -0.020 0.000 1.385 24 I CB -0.289 37.702 38.000 -0.015 0.000 1.064 24 I HN 0.022 nan 8.210 nan 0.000 0.414 25 V N 1.002 120.898 119.914 -0.030 0.000 2.358 25 V HA -0.288 3.832 4.120 -0.000 0.000 0.246 25 V C 2.532 178.604 176.094 -0.035 0.000 1.047 25 V CA 1.820 64.096 62.300 -0.040 0.000 1.035 25 V CB -0.700 31.108 31.823 -0.026 0.000 0.658 25 V HN 0.411 nan 8.190 nan 0.000 0.452 26 K N 0.463 120.849 120.400 -0.024 0.000 2.044 26 K HA -0.256 4.064 4.320 -0.000 0.000 0.210 26 K C 2.191 178.777 176.600 -0.024 0.000 1.049 26 K CA 1.876 58.151 56.287 -0.020 0.000 0.927 26 K CB -0.381 32.111 32.500 -0.014 0.000 0.713 26 K HN 0.422 nan 8.250 nan 0.000 0.443 27 A N 0.581 123.385 122.820 -0.025 0.000 1.883 27 A HA -0.161 4.159 4.320 -0.000 0.000 0.217 27 A C 2.210 179.773 177.584 -0.035 0.000 1.186 27 A CA 2.335 54.356 52.037 -0.026 0.000 0.624 27 A CB -1.132 17.853 19.000 -0.024 0.000 0.822 27 A HN 0.496 nan 8.150 nan 0.000 0.444 28 T N 0.352 114.876 114.554 -0.049 0.000 2.720 28 T HA -0.123 4.227 4.350 -0.000 0.000 0.268 28 T C 1.795 176.462 174.700 -0.054 0.000 1.037 28 T CA 1.604 63.665 62.100 -0.065 0.000 1.144 28 T CB -0.434 68.374 68.868 -0.100 0.000 0.864 28 T HN 0.430 nan 8.240 nan 0.000 0.444 29 I N 0.863 121.406 120.570 -0.045 0.000 2.252 29 I HA -0.148 4.022 4.170 -0.000 0.000 0.245 29 I C 2.663 178.765 176.117 -0.026 0.000 1.102 29 I CA 1.367 62.646 61.300 -0.034 0.000 1.385 29 I CB -0.365 37.619 38.000 -0.028 0.000 1.064 29 I HN 0.312 nan 8.210 nan 0.000 0.414 30 E N 0.703 120.889 120.200 -0.024 0.000 2.077 30 E HA -0.163 4.187 4.350 -0.000 0.000 0.193 30 E C 2.307 178.896 176.600 -0.019 0.000 0.989 30 E CA 1.209 57.597 56.400 -0.019 0.000 0.800 30 E CB -0.328 29.362 29.700 -0.016 0.000 0.746 30 E HN 0.601 nan 8.360 nan 0.000 0.452 31 G N 0.635 109.421 108.800 -0.024 0.000 2.402 31 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.216 31 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.216 31 G C 1.638 176.524 174.900 -0.023 0.000 1.162 31 G CA 1.218 46.304 45.100 -0.023 0.000 0.777 31 G HN 0.177 nan 8.290 nan 0.000 0.539 32 T N 0.961 115.498 114.554 -0.028 0.000 2.867 32 T HA -0.073 4.277 4.350 -0.000 0.000 0.268 32 T C 2.635 177.323 174.700 -0.019 0.000 1.057 32 T CA 1.657 63.741 62.100 -0.026 0.000 1.136 32 T CB -0.352 68.496 68.868 -0.034 0.000 0.874 32 T HN 0.287 nan 8.240 nan 0.000 0.466 33 T N 1.914 116.457 114.554 -0.018 0.000 2.777 33 T HA -0.044 4.305 4.350 -0.000 0.000 0.266 33 T C 2.150 176.843 174.700 -0.011 0.000 1.040 33 T CA 0.920 63.012 62.100 -0.013 0.000 1.141 33 T CB -0.110 68.751 68.868 -0.012 0.000 0.868 33 T HN 0.385 nan 8.240 nan 0.000 0.444 34 R N 0.621 121.114 120.500 -0.012 0.000 2.073 34 R HA 0.072 4.411 4.340 -0.000 0.000 0.229 34 R C 0.580 176.874 176.300 -0.009 0.000 1.120 34 R CA 0.837 56.931 56.100 -0.010 0.000 0.967 34 R CB 0.121 30.415 30.300 -0.010 0.000 0.862 34 R HN 0.280 nan 8.270 nan 0.000 0.436 35 Q N -0.602 119.192 119.800 -0.011 0.000 3.244 35 Q HA 0.205 4.545 4.340 -0.000 0.000 0.249 35 Q C -2.283 173.710 176.000 -0.011 0.000 0.951 35 Q CA -1.666 54.131 55.803 -0.010 0.000 0.740 35 Q CB 1.718 30.450 28.738 -0.010 0.000 1.334 35 Q HN 0.026 nan 8.270 nan 0.000 0.448 36 P HA -0.194 nan 4.420 nan 0.000 0.218 36 P C 0.504 177.800 177.300 -0.007 0.000 1.146 36 P CA 1.337 64.432 63.100 -0.009 0.000 0.813 36 P CB 0.497 32.193 31.700 -0.006 0.000 0.778 37 E N -1.240 118.957 120.200 -0.006 0.000 2.347 37 E HA -0.068 4.282 4.350 -0.000 0.000 0.196 37 E C 1.151 177.748 176.600 -0.005 0.000 1.008 37 E CA 0.611 57.008 56.400 -0.004 0.000 0.852 37 E CB -0.830 28.868 29.700 -0.003 0.000 0.783 37 E HN 0.179 nan 8.360 nan 0.000 0.505 38 L N 1.063 122.281 121.223 -0.008 0.000 2.653 38 L HA 0.190 4.530 4.340 -0.000 0.000 0.231 38 L C 1.857 178.717 176.870 -0.016 0.000 1.153 38 L CA 0.346 55.179 54.840 -0.010 0.000 0.933 38 L CB -0.270 41.782 42.059 -0.012 0.000 1.175 38 L HN 0.101 nan 8.230 nan 0.000 0.473 39 R N -1.079 119.411 120.500 -0.015 0.000 2.091 39 R HA -0.102 4.238 4.340 -0.000 0.000 0.238 39 R C 1.905 178.189 176.300 -0.026 0.000 1.136 39 R CA 1.647 57.733 56.100 -0.023 0.000 0.959 39 R CB -0.985 29.305 30.300 -0.016 0.000 0.856 39 R HN 0.254 nan 8.270 nan 0.000 0.437 40 G N 0.286 109.080 108.800 -0.009 0.000 2.394 40 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.215 40 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.215 40 G C 1.303 176.201 174.900 -0.002 0.000 1.165 40 G CA 0.987 46.089 45.100 0.003 0.000 0.784 40 G HN 0.357 nan 8.290 nan 0.000 0.535 41 T N 1.614 116.165 114.554 -0.005 0.000 2.720 41 T HA -0.063 4.287 4.350 -0.000 0.000 0.268 41 T C 2.395 177.081 174.700 -0.024 0.000 1.037 41 T CA 0.956 63.052 62.100 -0.007 0.000 1.144 41 T CB -0.212 68.653 68.868 -0.006 0.000 0.864 41 T HN 0.131 nan 8.240 nan 0.000 0.444 42 L N 0.646 121.845 121.223 -0.040 0.000 2.093 42 L HA -0.070 4.270 4.340 -0.000 0.000 0.208 42 L C 2.849 179.651 176.870 -0.112 0.000 1.085 42 L CA 1.244 56.047 54.840 -0.062 0.000 0.755 42 L CB -0.589 41.435 42.059 -0.059 0.000 0.904 42 L HN 0.326 nan 8.230 nan 0.000 0.435 43 Q N -0.109 119.609 119.800 -0.136 0.000 2.167 43 Q HA -0.166 4.173 4.340 -0.000 0.000 0.202 43 Q C 1.973 177.798 176.000 -0.292 0.000 0.970 43 Q CA 1.883 57.516 55.803 -0.284 0.000 0.855 43 Q CB 0.112 28.722 28.738 -0.212 0.000 0.911 43 Q HN 0.401 nan 8.270 nan 0.000 0.438 44 T N 1.122 115.639 114.554 -0.061 0.000 2.867 44 T HA -0.075 4.275 4.350 -0.000 0.000 0.268 44 T C 1.721 176.436 174.700 0.025 0.000 1.057 44 T CA 0.831 62.965 62.100 0.057 0.000 1.136 44 T CB -0.069 68.840 68.868 0.069 0.000 0.874 44 T HN 0.247 nan 8.240 nan 0.000 0.466 45 L N 0.356 121.561 121.223 -0.030 0.000 2.093 45 L HA -0.019 4.321 4.340 -0.000 0.000 0.208 45 L C 2.649 179.494 176.870 -0.042 0.000 1.085 45 L CA 1.093 55.919 54.840 -0.024 0.000 0.755 45 L CB -0.458 41.582 42.059 -0.031 0.000 0.904 45 L HN 0.307 nan 8.230 nan 0.000 0.435 46 M N -0.575 118.948 119.600 -0.129 0.000 2.086 46 M HA -0.257 4.223 4.480 -0.000 0.000 0.261 46 M C 2.241 178.502 176.300 -0.064 0.000 1.067 46 M CA 2.065 57.265 55.300 -0.167 0.000 1.116 46 M CB -0.162 32.234 32.600 -0.340 0.000 1.348 46 M HN 0.106 nan 8.290 nan 0.000 0.407 47 F N -0.083 119.868 119.950 0.002 0.000 2.293 47 F HA -0.170 4.357 4.527 -0.000 0.000 0.300 47 F C 2.060 177.861 175.800 0.002 0.000 1.086 47 F CA 0.531 58.532 58.000 0.002 0.000 1.375 47 F CB -0.127 38.874 39.000 0.002 0.000 1.045 47 F HN 0.161 nan 8.300 nan 0.000 0.516 48 I N -0.604 120.070 120.570 0.173 0.000 2.333 48 I HA -0.115 4.055 4.170 -0.000 0.000 0.246 48 I C 2.720 178.878 176.117 0.068 0.000 1.106 48 I CA 1.193 62.552 61.300 0.098 0.000 1.411 48 I CB -0.857 37.182 38.000 0.065 0.000 1.082 48 I HN 0.100 nan 8.210 nan 0.000 0.420 49 G N 0.507 109.338 108.800 0.052 0.000 2.394 49 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.215 49 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.215 49 G C 1.710 176.633 174.900 0.038 0.000 1.165 49 G CA 0.538 45.657 45.100 0.031 0.000 0.784 49 G HN 0.182 nan 8.290 nan 0.000 0.535 50 V N 2.085 122.032 119.914 0.056 0.000 2.287 50 V HA -0.118 4.002 4.120 -0.000 0.000 0.248 50 V C 0.379 176.505 176.094 0.054 0.000 1.053 50 V CA 2.288 64.623 62.300 0.059 0.000 1.027 50 V CB -1.084 30.792 31.823 0.089 0.000 0.646 50 V HN 0.289 nan 8.190 nan 0.000 0.447 51 P HA -0.128 nan 4.420 nan 0.000 0.215 51 P C 1.930 179.249 177.300 0.032 0.000 1.153 51 P CA 1.405 64.531 63.100 0.043 0.000 0.853 51 P CB -0.078 31.647 31.700 0.042 0.000 0.788 52 L N -0.937 120.305 121.223 0.032 0.000 2.042 52 L HA -0.193 4.147 4.340 -0.000 0.000 0.210 52 L C 2.507 179.389 176.870 0.020 0.000 1.076 52 L CA 1.791 56.645 54.840 0.023 0.000 0.749 52 L CB -1.279 40.793 42.059 0.022 0.000 0.893 52 L HN -0.046 nan 8.230 nan 0.000 0.432 53 A N -0.645 122.188 122.820 0.021 0.000 1.969 53 A HA -0.145 4.175 4.320 -0.000 0.000 0.218 53 A C 2.154 179.749 177.584 0.018 0.000 1.169 53 A CA 1.225 53.272 52.037 0.018 0.000 0.635 53 A CB -0.259 18.751 19.000 0.017 0.000 0.810 53 A HN 0.365 nan 8.150 nan 0.000 0.445 54 E N -0.023 120.190 120.200 0.022 0.000 2.358 54 E HA 0.039 4.389 4.350 -0.000 0.000 0.195 54 E C 2.189 178.800 176.600 0.019 0.000 1.010 54 E CA 0.713 57.126 56.400 0.021 0.000 0.856 54 E CB -0.343 29.372 29.700 0.025 0.000 0.795 54 E HN 0.582 nan 8.360 nan 0.000 0.504 55 A N 1.330 124.160 122.820 0.018 0.000 1.859 55 A HA -0.208 4.112 4.320 -0.000 0.000 0.218 55 A C 2.545 180.137 177.584 0.014 0.000 1.209 55 A CA 2.019 54.065 52.037 0.015 0.000 0.639 55 A CB -0.867 18.141 19.000 0.014 0.000 0.835 55 A HN 0.150 nan 8.150 nan 0.000 0.450 56 V N 0.321 120.243 119.914 0.013 0.000 2.453 56 V HA -0.114 4.006 4.120 -0.000 0.000 0.247 56 V C -0.263 175.840 176.094 0.014 0.000 1.048 56 V CA 2.063 64.370 62.300 0.013 0.000 1.049 56 V CB -1.618 30.211 31.823 0.011 0.000 0.672 56 V HN 0.371 nan 8.190 nan 0.000 0.457 57 P HA -0.143 nan 4.420 nan 0.000 0.216 57 P C 1.805 179.116 177.300 0.018 0.000 1.150 57 P CA 1.595 64.704 63.100 0.016 0.000 0.837 57 P CB -0.029 31.681 31.700 0.016 0.000 0.786 58 I N -1.370 119.210 120.570 0.018 0.000 2.252 58 I HA -0.206 3.964 4.170 -0.000 0.000 0.245 58 I C 2.257 178.385 176.117 0.019 0.000 1.102 58 I CA 1.268 62.579 61.300 0.018 0.000 1.385 58 I CB -0.519 37.491 38.000 0.017 0.000 1.064 58 I HN -0.140 nan 8.210 nan 0.000 0.414 59 I N 0.776 121.355 120.570 0.016 0.000 2.264 59 I HA -0.292 3.878 4.170 -0.000 0.000 0.248 59 I C 2.663 178.791 176.117 0.019 0.000 1.111 59 I CA 1.384 62.693 61.300 0.016 0.000 1.382 59 I CB -0.483 37.525 38.000 0.013 0.000 1.060 59 I HN 0.193 nan 8.210 nan 0.000 0.418 60 A N 0.589 123.420 122.820 0.018 0.000 2.066 60 A HA -0.067 4.253 4.320 -0.000 0.000 0.218 60 A C 2.234 179.833 177.584 0.025 0.000 1.157 60 A CA 0.852 52.901 52.037 0.019 0.000 0.670 60 A CB -0.386 18.624 19.000 0.017 0.000 0.804 60 A HN 0.281 nan 8.150 nan 0.000 0.453 61 I N -0.069 120.517 120.570 0.027 0.000 2.315 61 I HA -0.148 4.022 4.170 -0.000 0.000 0.248 61 I C 2.398 178.540 176.117 0.042 0.000 1.117 61 I CA 1.103 62.424 61.300 0.035 0.000 1.404 61 I CB -0.924 37.096 38.000 0.033 0.000 1.071 61 I HN 0.147 nan 8.210 nan 0.000 0.419 62 V N 1.080 121.016 119.914 0.036 0.000 2.407 62 V HA -0.241 3.879 4.120 -0.000 0.000 0.248 62 V C 2.425 178.546 176.094 0.045 0.000 1.055 62 V CA 1.516 63.840 62.300 0.039 0.000 1.049 62 V CB -0.336 31.503 31.823 0.027 0.000 0.662 62 V HN 0.277 nan 8.190 nan 0.000 0.455 63 I N -0.029 120.562 120.570 0.035 0.000 2.315 63 I HA -0.204 3.966 4.170 -0.000 0.000 0.248 63 I C 2.698 178.837 176.117 0.037 0.000 1.117 63 I CA 1.573 62.892 61.300 0.032 0.000 1.404 63 I CB -0.349 37.663 38.000 0.021 0.000 1.071 63 I HN 0.344 nan 8.210 nan 0.000 0.419 64 S N 1.152 116.877 115.700 0.040 0.000 2.368 64 S HA -0.152 4.317 4.470 -0.000 0.000 0.225 64 S C 2.055 176.695 174.600 0.067 0.000 1.030 64 S CA 1.370 59.595 58.200 0.043 0.000 0.999 64 S CB -0.267 62.959 63.200 0.043 0.000 0.844 64 S HN 0.350 nan 8.310 nan 0.000 0.459 65 L N 0.830 122.116 121.223 0.106 0.000 2.093 65 L HA 0.004 4.344 4.340 -0.000 0.000 0.208 65 L C 2.388 179.392 176.870 0.224 0.000 1.085 65 L CA 0.864 55.828 54.840 0.206 0.000 0.755 65 L CB -0.433 41.744 42.059 0.196 0.000 0.904 65 L HN 0.333 nan 8.230 nan 0.000 0.435 66 L N -0.617 120.680 121.223 0.124 0.000 2.141 66 L HA -0.186 4.154 4.340 -0.000 0.000 0.209 66 L C 2.378 179.287 176.870 0.065 0.000 1.094 66 L CA 1.160 56.059 54.840 0.099 0.000 0.763 66 L CB -0.315 41.778 42.059 0.056 0.000 0.908 66 L HN 0.242 nan 8.230 nan 0.000 0.437 67 I N -0.711 119.876 120.570 0.030 0.000 2.353 67 I HA -0.241 3.929 4.170 -0.000 0.000 0.248 67 I C 2.330 178.398 176.117 -0.081 0.000 1.119 67 I CA 0.704 61.990 61.300 -0.024 0.000 1.417 67 I CB -0.046 37.937 38.000 -0.028 0.000 1.078 67 I HN 0.210 nan 8.210 nan 0.000 0.421 68 L N -0.174 120.998 121.223 -0.085 0.000 2.156 68 L HA 0.102 4.442 4.340 -0.000 0.000 0.208 68 L C 0.437 177.038 176.870 -0.447 0.000 1.095 68 L CA 1.596 56.273 54.840 -0.272 0.000 0.770 68 L CB -0.193 41.686 42.059 -0.300 0.000 0.914 68 L HN -0.115 nan 8.230 nan 0.000 0.439 69 F N 0.000 119.945 119.950 -0.008 0.000 0.000 69 F HA 0.000 4.527 4.527 0.000 0.000 0.000 69 F CA 0.000 57.996 58.000 -0.006 0.000 0.000 69 F CB 0.000 39.004 39.000 0.007 0.000 0.000 69 F HN 0.000 nan 8.300 nan 0.000 0.000