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 1y0m_1_A DATA FIRST_RESID 791 DATA SEQUENCE TFKSAVKALF DYKAQREDEL TFTKSAIIQN VEKQDGGWWR GDYGGKKQLW DATA SEQUENCE FPSNYVEEMI N 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 791 T HA 0.000 nan 4.350 nan 0.000 0.228 791 T C 0.000 174.738 174.700 0.063 0.000 1.109 791 T CA 0.000 62.130 62.100 0.050 0.000 1.349 791 T CB 0.000 68.894 68.868 0.044 0.000 0.612 792 F N 4.417 124.358 119.950 -0.014 0.000 2.502 792 F HA 0.583 5.104 4.527 -0.009 0.000 0.371 792 F C 0.177 175.965 175.800 -0.019 0.000 1.083 792 F CA -0.245 57.745 58.000 -0.018 0.000 1.174 792 F CB 0.462 39.450 39.000 -0.021 0.000 1.096 792 F HN -0.013 nan 8.300 nan 0.000 0.545 793 K N 3.872 123.813 120.400 -0.765 0.000 2.156 793 K HA 0.469 4.758 4.320 -0.052 0.000 0.254 793 K C -0.769 175.335 176.600 -0.827 0.000 0.950 793 K CA -1.054 54.896 56.287 -0.562 0.000 0.849 793 K CB 1.927 34.240 32.500 -0.312 0.000 1.100 793 K HN 0.455 nan 8.250 nan 0.000 0.434 794 S N 1.312 116.766 115.700 -0.410 0.000 2.312 794 S HA 0.476 4.915 4.470 -0.052 0.000 0.173 794 S C -1.449 173.081 174.600 -0.117 0.000 1.488 794 S CA -0.517 57.528 58.200 -0.258 0.000 1.239 794 S CB 0.366 63.503 63.200 -0.104 0.000 1.215 794 S HN 0.671 nan 8.310 nan 0.000 0.438 795 A N 2.560 125.316 122.820 -0.107 0.000 2.340 795 A HA 0.938 5.227 4.320 -0.052 0.000 0.331 795 A C -0.200 177.373 177.584 -0.017 0.000 1.140 795 A CA -0.676 51.328 52.037 -0.056 0.000 0.801 795 A CB 1.448 20.407 19.000 -0.068 0.000 1.234 795 A HN 1.382 nan 8.150 nan 0.000 0.469 796 V N -0.873 119.036 119.914 -0.007 0.000 2.962 796 V HA 0.761 4.850 4.120 -0.052 0.000 0.313 796 V C -0.620 175.418 176.094 -0.093 0.000 1.099 796 V CA -0.945 61.365 62.300 0.017 0.000 0.971 796 V CB 1.803 33.728 31.823 0.169 0.000 1.028 796 V HN 0.958 nan 8.190 nan 0.000 0.430 797 K N 2.591 122.941 120.400 -0.083 0.000 2.274 797 K HA 0.793 5.082 4.320 -0.052 0.000 0.262 797 K C -0.009 176.493 176.600 -0.163 0.000 0.961 797 K CA -0.307 55.900 56.287 -0.134 0.000 0.833 797 K CB 1.656 34.105 32.500 -0.085 0.000 1.102 797 K HN 1.292 nan 8.250 nan 0.000 0.436 798 A N 5.053 127.719 122.820 -0.257 0.000 2.492 798 A HA 0.158 4.447 4.320 -0.052 0.000 0.254 798 A C 0.709 178.245 177.584 -0.081 0.000 1.091 798 A CA -0.108 51.826 52.037 -0.171 0.000 0.768 798 A CB 0.010 18.904 19.000 -0.177 0.000 1.028 798 A HN 0.942 nan 8.150 nan 0.000 0.498 799 L N 1.357 122.543 121.223 -0.061 0.000 2.513 799 L HA 0.262 4.571 4.340 -0.052 0.000 0.222 799 L C -0.649 175.763 176.870 -0.764 0.000 1.096 799 L CA 0.444 55.057 54.840 -0.378 0.000 0.857 799 L CB -0.105 41.699 42.059 -0.425 0.000 1.026 799 L HN 0.680 nan 8.230 nan 0.000 0.469 800 F N -1.602 118.435 119.950 0.145 0.000 2.613 800 F HA 0.330 4.825 4.527 -0.053 0.000 0.310 800 F C -0.218 175.775 175.800 0.320 0.000 1.085 800 F CA -1.491 56.608 58.000 0.166 0.000 0.945 800 F CB 0.963 39.986 39.000 0.038 0.000 1.298 800 F HN -0.258 nan 8.300 nan 0.000 0.455 801 D N 0.749 121.379 120.400 0.384 0.000 2.382 801 D HA 0.096 4.705 4.640 -0.052 0.000 0.240 801 D C -1.194 175.222 176.300 0.193 0.000 1.146 801 D CA 0.603 54.734 54.000 0.219 0.000 0.897 801 D CB 0.773 41.645 40.800 0.120 0.000 1.197 801 D HN 0.545 nan 8.370 nan 0.000 0.432 802 Y N 0.133 120.158 120.300 -0.459 0.000 2.396 802 Y HA 0.203 4.723 4.550 -0.050 0.000 0.332 802 Y C -0.715 174.887 175.900 -0.498 0.000 1.034 802 Y CA -0.972 56.745 58.100 -0.637 0.000 1.057 802 Y CB 1.405 39.120 38.460 -1.241 0.000 1.220 802 Y HN 0.145 nan 8.280 nan 0.000 0.440 803 K N 5.214 125.064 120.400 -0.917 0.000 2.234 803 K HA 0.725 5.014 4.320 -0.052 0.000 0.277 803 K C -0.409 175.652 176.600 -0.898 0.000 1.038 803 K CA -0.488 55.401 56.287 -0.664 0.000 0.888 803 K CB 0.924 33.203 32.500 -0.369 0.000 1.091 803 K HN 0.808 nan 8.250 nan 0.000 0.467 804 A N 3.730 126.289 122.820 -0.434 0.000 2.567 804 A HA -0.034 4.255 4.320 -0.052 0.000 0.240 804 A C 0.482 177.992 177.584 -0.123 0.000 1.053 804 A CA 0.277 52.232 52.037 -0.137 0.000 0.755 804 A CB 0.267 19.296 19.000 0.049 0.000 0.978 804 A HN 0.886 nan 8.150 nan 0.000 0.507 805 Q N 1.124 120.925 119.800 0.001 0.000 2.350 805 Q HA 0.126 4.435 4.340 -0.052 0.000 0.225 805 Q C 0.293 176.317 176.000 0.039 0.000 0.878 805 Q CA 0.769 56.584 55.803 0.020 0.000 0.935 805 Q CB 0.588 29.376 28.738 0.083 0.000 1.099 805 Q HN 0.817 nan 8.270 nan 0.000 0.527 806 R N -0.288 120.251 120.500 0.065 0.000 2.867 806 R HA 0.228 4.537 4.340 -0.052 0.000 0.268 806 R C 0.480 176.819 176.300 0.065 0.000 1.014 806 R CA -0.534 55.587 56.100 0.034 0.000 0.946 806 R CB 1.059 31.345 30.300 -0.023 0.000 1.208 806 R HN -0.184 nan 8.270 nan 0.000 0.477 807 E N 0.984 121.213 120.200 0.050 0.000 2.153 807 E HA -0.169 4.150 4.350 -0.052 0.000 0.194 807 E C 0.452 177.116 176.600 0.107 0.000 0.988 807 E CA 1.661 58.100 56.400 0.065 0.000 0.811 807 E CB 0.093 29.820 29.700 0.045 0.000 0.746 807 E HN 0.569 nan 8.360 nan 0.000 0.466 808 D N -0.500 119.983 120.400 0.138 0.000 2.395 808 D HA 0.040 4.649 4.640 -0.052 0.000 0.226 808 D C -0.294 176.207 176.300 0.335 0.000 1.146 808 D CA -0.078 54.059 54.000 0.228 0.000 0.830 808 D CB -0.260 40.707 40.800 0.279 0.000 0.958 808 D HN 0.143 nan 8.370 nan 0.000 0.501 809 E N -0.210 120.166 120.200 0.293 0.000 2.212 809 E HA 0.413 4.732 4.350 -0.052 0.000 0.270 809 E C -0.841 175.983 176.600 0.374 0.000 0.956 809 E CA -1.223 55.424 56.400 0.412 0.000 0.825 809 E CB 2.007 31.976 29.700 0.448 0.000 1.167 809 E HN 0.009 nan 8.360 nan 0.000 0.400 810 L N 1.147 122.664 121.223 0.490 0.000 2.375 810 L HA 0.277 4.586 4.340 -0.052 0.000 0.271 810 L C -0.339 176.755 176.870 0.373 0.000 1.107 810 L CA 0.382 55.494 54.840 0.452 0.000 0.806 810 L CB 1.563 43.968 42.059 0.575 0.000 1.146 810 L HN 0.434 nan 8.230 nan 0.000 0.447 811 T N 5.199 119.911 114.554 0.264 0.000 2.797 811 T HA 0.715 5.034 4.350 -0.052 0.000 0.279 811 T C -0.910 173.913 174.700 0.205 0.000 0.991 811 T CA -0.058 62.086 62.100 0.073 0.000 0.979 811 T CB 0.579 69.471 68.868 0.040 0.000 0.943 811 T HN 0.401 nan 8.240 nan 0.000 0.444 812 F N -0.669 119.326 119.950 0.075 0.000 2.711 812 F HA 0.790 5.286 4.527 -0.051 0.000 0.313 812 F C -0.281 175.495 175.800 -0.040 0.000 1.141 812 F CA -1.346 56.605 58.000 -0.082 0.000 0.941 812 F CB 0.706 39.420 39.000 -0.477 0.000 1.349 812 F HN 0.498 nan 8.300 nan 0.000 0.464 813 T N -1.626 113.045 114.554 0.195 0.000 2.940 813 T HA 0.399 4.718 4.350 -0.052 0.000 0.288 813 T C -0.597 174.204 174.700 0.167 0.000 1.033 813 T CA -1.111 61.081 62.100 0.154 0.000 1.033 813 T CB 1.777 70.707 68.868 0.105 0.000 1.079 813 T HN 0.988 nan 8.240 nan 0.000 0.496 814 K N 0.803 121.281 120.400 0.131 0.000 2.550 814 K HA 0.028 4.317 4.320 -0.052 0.000 0.280 814 K C 0.271 176.865 176.600 -0.010 0.000 0.987 814 K CA 1.016 57.329 56.287 0.044 0.000 1.048 814 K CB -0.354 32.138 32.500 -0.014 0.000 0.879 814 K HN 0.859 nan 8.250 nan 0.000 0.491 815 S N -0.250 115.415 115.700 -0.058 0.000 2.488 815 S HA -0.192 4.247 4.470 -0.052 0.000 0.258 815 S C 0.037 174.587 174.600 -0.083 0.000 1.281 815 S CA 0.708 58.868 58.200 -0.066 0.000 1.334 815 S CB -1.610 61.568 63.200 -0.037 0.000 1.647 815 S HN 0.984 nan 8.310 nan 0.000 0.635 816 A N 2.038 124.775 122.820 -0.138 0.000 2.531 816 A HA 0.467 4.756 4.320 -0.052 0.000 0.236 816 A C 0.391 177.819 177.584 -0.260 0.000 1.062 816 A CA 0.419 52.311 52.037 -0.242 0.000 0.760 816 A CB 0.023 18.615 19.000 -0.680 0.000 0.995 816 A HN 0.408 nan 8.150 nan 0.000 0.501 817 I N 3.245 123.742 120.570 -0.122 0.000 2.312 817 I HA 0.281 4.420 4.170 -0.052 0.000 0.290 817 I C -0.074 175.995 176.117 -0.080 0.000 1.008 817 I CA -0.189 61.051 61.300 -0.100 0.000 1.226 817 I CB 0.471 38.457 38.000 -0.024 0.000 1.371 817 I HN 0.431 nan 8.210 nan 0.000 0.468 818 I N 6.112 126.561 120.570 -0.202 0.000 2.359 818 I HA 0.280 4.419 4.170 -0.052 0.000 0.294 818 I C 0.313 176.394 176.117 -0.061 0.000 0.987 818 I CA -0.515 60.679 61.300 -0.177 0.000 1.225 818 I CB 1.143 38.840 38.000 -0.505 0.000 1.366 818 I HN 0.434 nan 8.210 nan 0.000 0.466 819 Q N 3.758 123.560 119.800 0.003 0.000 2.297 819 Q HA 0.294 4.603 4.340 -0.052 0.000 0.269 819 Q C -0.049 175.967 176.000 0.025 0.000 1.051 819 Q CA -0.835 54.972 55.803 0.006 0.000 0.869 819 Q CB 1.644 30.386 28.738 0.007 0.000 1.346 819 Q HN 0.609 nan 8.270 nan 0.000 0.457 820 N N -0.201 118.505 118.700 0.011 0.000 2.738 820 N HA -0.165 4.544 4.740 -0.052 0.000 0.249 820 N C -1.551 173.979 175.510 0.034 0.000 1.047 820 N CA 0.315 53.381 53.050 0.027 0.000 0.707 820 N CB -1.014 37.488 38.487 0.026 0.000 0.937 820 N HN 0.279 nan 8.380 nan 0.000 0.545 821 V N 0.868 120.802 119.914 0.033 0.000 2.488 821 V HA 0.141 4.230 4.120 -0.052 0.000 0.277 821 V C 0.910 176.966 176.094 -0.064 0.000 1.046 821 V CA -0.305 62.021 62.300 0.044 0.000 0.986 821 V CB 1.362 33.250 31.823 0.109 0.000 0.989 821 V HN 0.313 nan 8.190 nan 0.000 0.475 822 E N 5.014 125.154 120.200 -0.100 0.000 2.167 822 E HA 0.319 4.638 4.350 -0.052 0.000 0.284 822 E C -0.660 175.745 176.600 -0.325 0.000 1.016 822 E CA -0.674 55.629 56.400 -0.162 0.000 0.817 822 E CB 0.742 30.377 29.700 -0.109 0.000 1.080 822 E HN 0.575 nan 8.360 nan 0.000 0.397 823 K N 3.903 123.995 120.400 -0.512 0.000 2.240 823 K HA 0.266 4.555 4.320 -0.052 0.000 0.271 823 K C -0.429 175.991 176.600 -0.302 0.000 1.018 823 K CA -0.384 55.303 56.287 -0.999 0.000 0.874 823 K CB 1.589 33.367 32.500 -1.203 0.000 1.098 823 K HN 0.474 nan 8.250 nan 0.000 0.458 824 Q N 1.142 120.963 119.800 0.035 0.000 2.433 824 Q HA 0.210 4.519 4.340 -0.052 0.000 0.279 824 Q C -0.660 175.564 176.000 0.373 0.000 1.105 824 Q CA -0.830 55.115 55.803 0.237 0.000 0.815 824 Q CB 1.803 30.722 28.738 0.302 0.000 1.403 824 Q HN 0.427 nan 8.270 nan 0.000 0.435 825 D N 0.307 120.850 120.400 0.239 0.000 2.358 825 D HA 0.138 4.747 4.640 -0.052 0.000 0.224 825 D C 0.763 177.152 176.300 0.149 0.000 1.123 825 D CA 0.161 54.283 54.000 0.203 0.000 0.833 825 D CB 0.347 41.228 40.800 0.136 0.000 0.946 825 D HN 0.723 nan 8.370 nan 0.000 0.505 826 G N -0.687 108.215 108.800 0.172 0.000 3.371 826 G HA2 0.374 4.303 3.960 -0.052 0.000 0.248 826 G HA3 0.374 4.303 3.960 -0.052 0.000 0.248 826 G C 1.235 176.227 174.900 0.154 0.000 1.161 826 G CA 0.035 45.223 45.100 0.147 0.000 0.796 826 G HN 0.299 nan 8.290 nan 0.000 0.539 827 G N -1.429 107.393 108.800 0.036 0.000 2.176 827 G HA2 -0.255 3.674 3.960 -0.052 0.000 0.253 827 G HA3 -0.255 3.674 3.960 -0.052 0.000 0.253 827 G C -0.093 174.485 174.900 -0.537 0.000 0.979 827 G CA -0.013 44.942 45.100 -0.242 0.000 0.641 827 G HN 0.347 nan 8.290 nan 0.000 0.530 828 W N -0.485 120.786 121.300 -0.048 0.000 2.781 828 W HA 0.758 5.384 4.660 -0.058 0.000 0.333 828 W C -0.569 176.154 176.519 0.340 0.000 1.047 828 W CA -1.259 56.092 57.345 0.010 0.000 1.236 828 W CB 1.043 30.487 29.460 -0.027 0.000 1.394 828 W HN 0.062 nan 8.180 nan 0.000 0.466 829 W N 3.047 124.307 121.300 -0.067 0.000 2.762 829 W HA 0.683 5.325 4.660 -0.030 0.000 0.355 829 W C 0.047 176.313 176.519 -0.422 0.000 1.124 829 W CA -2.054 55.124 57.345 -0.277 0.000 1.141 829 W CB 1.231 30.316 29.460 -0.626 0.000 1.432 829 W HN 0.242 nan 8.180 nan 0.000 0.586 830 R N 0.705 121.093 120.500 -0.186 0.000 2.795 830 R HA 0.962 5.271 4.340 -0.052 0.000 0.275 830 R C -0.311 176.045 176.300 0.094 0.000 0.981 830 R CA -0.779 55.151 56.100 -0.282 0.000 0.917 830 R CB 2.040 31.674 30.300 -1.111 0.000 1.202 830 R HN 0.608 nan 8.270 nan 0.000 0.469 831 G N 0.649 109.584 108.800 0.225 0.000 2.489 831 G HA2 0.325 4.254 3.960 -0.052 0.000 0.305 831 G HA3 0.325 4.254 3.960 -0.052 0.000 0.305 831 G C -1.991 172.992 174.900 0.138 0.000 1.311 831 G CA -0.681 44.539 45.100 0.201 0.000 0.813 831 G HN 0.520 nan 8.290 nan 0.000 0.480 832 D N -0.164 120.296 120.400 0.100 0.000 2.391 832 D HA 0.627 5.236 4.640 -0.052 0.000 0.245 832 D C -1.445 174.938 176.300 0.139 0.000 1.069 832 D CA 0.146 54.199 54.000 0.088 0.000 0.831 832 D CB 2.100 42.928 40.800 0.046 0.000 1.204 832 D HN 0.497 nan 8.370 nan 0.000 0.503 833 Y N -0.440 119.863 120.300 0.004 0.000 2.521 833 Y HA 0.386 4.904 4.550 -0.054 0.000 0.328 833 Y C 0.532 176.451 175.900 0.032 0.000 1.151 833 Y CA -0.392 57.706 58.100 -0.003 0.000 1.054 833 Y CB 1.723 40.162 38.460 -0.034 0.000 1.338 833 Y HN 0.554 nan 8.280 nan 0.000 0.453 834 G N 2.704 110.912 108.800 -0.987 0.000 2.273 834 G HA2 0.096 4.025 3.960 -0.052 0.000 0.280 834 G HA3 0.096 4.025 3.960 -0.052 0.000 0.280 834 G C 1.054 175.789 174.900 -0.276 0.000 1.047 834 G CA 1.159 45.787 45.100 -0.787 0.000 0.869 834 G HN 2.292 nan 8.290 nan 0.000 0.502 835 G N -1.776 106.913 108.800 -0.186 0.000 2.162 835 G HA2 -0.241 3.688 3.960 -0.052 0.000 0.260 835 G HA3 -0.241 3.688 3.960 -0.052 0.000 0.260 835 G C 0.388 175.269 174.900 -0.031 0.000 0.976 835 G CA 1.092 46.142 45.100 -0.084 0.000 0.655 835 G HN 0.991 nan 8.290 nan 0.000 0.533 836 K N -0.105 120.290 120.400 -0.008 0.000 2.138 836 K HA 0.665 4.954 4.320 -0.052 0.000 0.263 836 K C -0.277 176.351 176.600 0.047 0.000 0.965 836 K CA -1.016 55.298 56.287 0.045 0.000 0.868 836 K CB 1.966 34.529 32.500 0.105 0.000 1.083 836 K HN 0.129 nan 8.250 nan 0.000 0.443 837 K N 2.481 122.905 120.400 0.040 0.000 2.394 837 K HA 0.128 4.417 4.320 -0.052 0.000 0.260 837 K C -0.643 175.962 176.600 0.008 0.000 0.967 837 K CA -0.002 56.298 56.287 0.023 0.000 0.855 837 K CB 0.623 33.130 32.500 0.012 0.000 1.101 837 K HN 0.405 nan 8.250 nan 0.000 0.433 838 Q N 2.477 122.271 119.800 -0.009 0.000 2.478 838 Q HA -0.220 4.089 4.340 -0.052 0.000 0.286 838 Q C -0.752 175.140 176.000 -0.181 0.000 1.299 838 Q CA 0.822 56.565 55.803 -0.100 0.000 0.826 838 Q CB -1.883 26.788 28.738 -0.112 0.000 1.199 838 Q HN 0.632 nan 8.270 nan 0.000 0.451 839 L N -0.972 120.228 121.223 -0.038 0.000 2.399 839 L HA 0.441 4.750 4.340 -0.052 0.000 0.265 839 L C 0.728 177.653 176.870 0.092 0.000 1.089 839 L CA -0.715 54.139 54.840 0.024 0.000 0.802 839 L CB 0.533 42.706 42.059 0.189 0.000 1.180 839 L HN 0.092 nan 8.230 nan 0.000 0.454 840 W N 1.810 123.305 121.300 0.324 0.000 2.313 840 W HA 0.495 5.122 4.660 -0.055 0.000 0.328 840 W C -0.271 176.602 176.519 0.591 0.000 1.197 840 W CA -0.125 57.438 57.345 0.364 0.000 1.235 840 W CB 0.910 30.497 29.460 0.212 0.000 1.158 840 W HN 0.215 nan 8.180 nan 0.000 0.578 841 F N 0.210 120.580 119.950 0.699 0.000 2.654 841 F HA 0.687 5.183 4.527 -0.052 0.000 0.308 841 F C -3.104 172.592 175.800 -0.173 0.000 1.108 841 F CA -3.809 54.355 58.000 0.272 0.000 0.957 841 F CB 0.653 39.845 39.000 0.320 0.000 1.309 841 F HN -0.029 nan 8.300 nan 0.000 0.446 842 P HA 0.213 nan 4.420 nan 0.000 0.281 842 P C 0.427 177.426 177.300 -0.503 0.000 1.252 842 P CA -0.295 62.158 63.100 -1.079 0.000 0.778 842 P CB 1.566 32.592 31.700 -1.124 0.000 0.895 843 S N 2.217 117.448 115.700 -0.781 0.000 2.447 843 S HA -0.155 4.284 4.470 -0.052 0.000 0.233 843 S C 1.274 175.554 174.600 -0.535 0.000 1.006 843 S CA 0.765 58.353 58.200 -1.020 0.000 0.957 843 S CB -1.027 61.000 63.200 -1.955 0.000 0.773 843 S HN 0.513 nan 8.310 nan 0.000 0.507 844 N N 0.342 118.851 118.700 -0.318 0.000 2.521 844 N HA -0.066 4.643 4.740 -0.052 0.000 0.188 844 N C 0.369 175.829 175.510 -0.083 0.000 1.146 844 N CA 0.372 53.306 53.050 -0.194 0.000 0.893 844 N CB -0.723 37.623 38.487 -0.234 0.000 0.975 844 N HN 0.510 nan 8.380 nan 0.000 0.451 845 Y N 0.468 120.733 120.300 -0.057 0.000 2.457 845 Y HA 0.223 4.742 4.550 -0.052 0.000 0.263 845 Y C 1.146 177.188 175.900 0.236 0.000 1.164 845 Y CA -0.472 57.747 58.100 0.199 0.000 1.274 845 Y CB 0.433 39.052 38.460 0.265 0.000 1.097 845 Y HN 0.040 nan 8.280 nan 0.000 0.523 846 V N -2.696 117.337 119.914 0.197 0.000 3.102 846 V HA 0.599 4.688 4.120 -0.052 0.000 0.312 846 V C -0.889 175.248 176.094 0.071 0.000 1.135 846 V CA -1.330 61.028 62.300 0.097 0.000 1.022 846 V CB 2.482 34.355 31.823 0.082 0.000 1.056 846 V HN -0.026 nan 8.190 nan 0.000 0.436 847 E N 0.659 120.891 120.200 0.052 0.000 2.158 847 E HA 0.402 4.721 4.350 -0.052 0.000 0.271 847 E C -0.567 176.091 176.600 0.097 0.000 0.911 847 E CA -0.525 55.911 56.400 0.060 0.000 0.767 847 E CB 1.514 31.221 29.700 0.011 0.000 1.120 847 E HN 0.831 nan 8.360 nan 0.000 0.405 848 E N 3.970 124.260 120.200 0.151 0.000 2.376 848 E HA 0.047 4.366 4.350 -0.052 0.000 0.266 848 E C -0.366 176.269 176.600 0.058 0.000 1.009 848 E CA 0.447 56.934 56.400 0.145 0.000 0.902 848 E CB 0.753 30.558 29.700 0.175 0.000 0.972 848 E HN 0.449 nan 8.360 nan 0.000 0.439 849 M N 4.253 123.867 119.600 0.023 0.000 2.206 849 M HA 0.217 4.666 4.480 -0.052 0.000 0.353 849 M C -0.544 175.740 176.300 -0.027 0.000 1.242 849 M CA -0.680 54.614 55.300 -0.011 0.000 1.179 849 M CB 0.346 32.928 32.600 -0.030 0.000 1.374 849 M HN 0.258 nan 8.290 nan 0.000 0.427 850 I N 3.172 123.733 120.570 -0.015 0.000 2.692 850 I HA 0.021 4.160 4.170 -0.052 0.000 0.284 850 I C 0.815 176.908 176.117 -0.041 0.000 1.159 850 I CA 0.185 61.472 61.300 -0.022 0.000 1.423 850 I CB -0.153 37.845 38.000 -0.003 0.000 1.380 850 I HN 0.600 nan 8.210 nan 0.000 0.580 851 N N 0.000 118.665 118.700 -0.058 0.000 1.763 851 N HA 0.000 4.709 4.740 -0.052 0.000 0.220 851 N CA 0.000 53.009 53.050 -0.068 0.000 0.885 851 N CB 0.000 38.425 38.487 -0.103 0.000 1.341 851 N HN 0.000 nan 8.380 nan 0.000 0.667