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 2o31_1_A DATA FIRST_RESID 818 DATA SEQUENCE GIDPFTGEAI AKFNFNGDTQ VEMSFRKGER ITLLRQVDEN WYEGRIPGTS DATA SEQUENCE RQGIFPITYV DVIKRPL 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 818 G HA2 0.000 nan 3.960 nan 0.000 0.244 818 G HA3 0.000 4.295 3.960 0.559 0.000 0.244 818 G C 0.000 174.908 174.900 0.013 0.000 0.946 818 G CA 0.000 45.103 45.100 0.006 0.000 0.502 819 I N 0.147 120.727 120.570 0.017 0.000 2.394 819 I HA 0.045 4.550 4.170 0.559 0.000 0.251 819 I C 0.957 177.098 176.117 0.039 0.000 1.136 819 I CA 0.614 61.926 61.300 0.020 0.000 1.425 819 I CB -0.091 37.920 38.000 0.018 0.000 1.079 819 I HN 0.456 nan 8.210 nan 0.000 0.425 820 D N 0.785 121.221 120.400 0.060 0.000 2.382 820 D HA 0.015 4.990 4.640 0.559 0.000 0.259 820 D C -1.770 174.600 176.300 0.117 0.000 1.224 820 D CA -1.927 52.139 54.000 0.110 0.000 0.894 820 D CB 1.287 42.159 40.800 0.121 0.000 1.127 820 D HN 0.081 nan 8.370 nan 0.000 0.487 821 P HA -0.055 nan 4.420 nan 0.000 0.225 821 P C 0.865 178.112 177.300 -0.088 0.000 1.148 821 P CA 0.713 63.798 63.100 -0.024 0.000 0.779 821 P CB -0.000 31.638 31.700 -0.103 0.000 0.780 822 F N -0.545 119.410 119.950 0.008 0.000 2.407 822 F HA -0.045 4.488 4.527 0.009 0.000 0.299 822 F C 1.705 177.515 175.800 0.016 0.000 1.097 822 F CA 0.761 58.769 58.000 0.013 0.000 1.422 822 F CB -1.425 37.584 39.000 0.015 0.000 1.067 822 F HN -0.104 nan 8.300 nan 0.000 0.539 823 T N -1.666 112.984 114.554 0.160 0.000 2.788 823 T HA 0.590 5.275 4.350 0.559 0.000 0.287 823 T C 0.620 175.342 174.700 0.038 0.000 1.007 823 T CA -0.312 61.844 62.100 0.094 0.000 1.005 823 T CB 1.403 70.313 68.868 0.069 0.000 1.012 823 T HN 0.121 nan 8.240 nan 0.000 0.530 824 G N -0.168 108.639 108.800 0.012 0.000 2.705 824 G HA2 0.638 4.933 3.960 0.559 0.000 0.299 824 G HA3 0.638 4.933 3.960 0.559 0.000 0.299 824 G C -1.096 173.762 174.900 -0.070 0.000 1.315 824 G CA -0.781 44.298 45.100 -0.034 0.000 1.045 824 G HN 0.726 nan 8.290 nan 0.000 0.517 825 E N -1.101 119.039 120.200 -0.099 0.000 2.308 825 E HA 0.601 5.286 4.350 0.559 0.000 0.275 825 E C -0.842 175.672 176.600 -0.144 0.000 0.890 825 E CA -0.658 55.676 56.400 -0.110 0.000 0.754 825 E CB 2.302 31.953 29.700 -0.082 0.000 1.207 825 E HN 0.743 nan 8.360 nan 0.000 0.426 826 A N 2.661 125.377 122.820 -0.174 0.000 2.556 826 A HA 0.724 5.379 4.320 0.559 0.000 0.294 826 A C -1.256 176.203 177.584 -0.209 0.000 1.091 826 A CA -0.667 51.257 52.037 -0.188 0.000 0.704 826 A CB 1.183 20.049 19.000 -0.224 0.000 1.300 826 A HN 0.396 nan 8.150 nan 0.000 0.406 827 I N 1.658 122.114 120.570 -0.189 0.000 2.378 827 I HA 0.466 4.971 4.170 0.559 0.000 0.291 827 I C 0.884 176.862 176.117 -0.232 0.000 0.992 827 I CA -0.359 60.823 61.300 -0.198 0.000 1.154 827 I CB 0.926 38.842 38.000 -0.140 0.000 1.315 827 I HN 0.827 nan 8.210 nan 0.000 0.448 828 A N 6.593 129.241 122.820 -0.285 0.000 2.524 828 A HA 0.133 4.788 4.320 0.559 0.000 0.250 828 A C 1.113 178.611 177.584 -0.145 0.000 1.078 828 A CA 0.189 52.102 52.037 -0.206 0.000 0.761 828 A CB 0.106 19.038 19.000 -0.113 0.000 1.012 828 A HN 0.815 nan 8.150 nan 0.000 0.500 829 K N 1.270 121.511 120.400 -0.264 0.000 2.211 829 K HA 0.185 4.840 4.320 0.559 0.000 0.201 829 K C -0.718 175.476 176.600 -0.678 0.000 1.052 829 K CA 0.927 56.830 56.287 -0.640 0.000 0.973 829 K CB 0.173 31.971 32.500 -1.171 0.000 0.766 829 K HN 0.724 nan 8.250 nan 0.000 0.466 830 F N 0.269 120.344 119.950 0.208 0.000 2.599 830 F HA 0.304 5.167 4.527 0.560 0.000 0.311 830 F C -0.189 175.828 175.800 0.362 0.000 1.076 830 F CA -1.669 56.459 58.000 0.212 0.000 0.937 830 F CB 0.863 39.915 39.000 0.087 0.000 1.282 830 F HN -0.268 nan 8.300 nan 0.000 0.460 831 N N 1.346 120.308 118.700 0.437 0.000 2.458 831 N HA 0.107 5.182 4.740 0.559 0.000 0.258 831 N C -1.201 174.461 175.510 0.253 0.000 1.219 831 N CA 0.259 53.471 53.050 0.269 0.000 0.902 831 N CB 0.281 38.856 38.487 0.148 0.000 1.076 831 N HN 0.502 nan 8.380 nan 0.000 0.455 832 F N 1.642 121.348 119.950 -0.406 0.000 2.507 832 F HA 0.397 5.260 4.527 0.560 0.000 0.328 832 F C -0.538 174.928 175.800 -0.556 0.000 1.136 832 F CA -1.037 56.502 58.000 -0.768 0.000 0.930 832 F CB 0.865 38.931 39.000 -1.557 0.000 1.166 832 F HN 0.357 nan 8.300 nan 0.000 0.436 833 N N 3.550 121.603 118.700 -1.078 0.000 2.437 833 N HA 0.468 5.543 4.740 0.559 0.000 0.259 833 N C -0.240 174.509 175.510 -1.268 0.000 0.983 833 N CA -0.685 51.837 53.050 -0.879 0.000 0.937 833 N CB 1.439 39.669 38.487 -0.428 0.000 1.122 833 N HN 0.839 nan 8.380 nan 0.000 0.499 834 G N 1.061 109.288 108.800 -0.955 0.000 2.349 834 G HA2 0.043 4.338 3.960 0.559 0.000 0.281 834 G HA3 0.043 4.338 3.960 0.559 0.000 0.281 834 G C 0.147 174.909 174.900 -0.229 0.000 1.182 834 G CA -0.364 44.424 45.100 -0.520 0.000 0.899 834 G HN 0.580 nan 8.290 nan 0.000 0.455 835 D N 0.582 120.913 120.400 -0.115 0.000 2.327 835 D HA 0.036 5.011 4.640 0.559 0.000 0.205 835 D C 1.832 178.120 176.300 -0.021 0.000 0.989 835 D CA 0.955 54.917 54.000 -0.063 0.000 0.873 835 D CB 0.539 41.323 40.800 -0.026 0.000 0.955 835 D HN 0.540 nan 8.370 nan 0.000 0.515 836 T N -2.838 111.722 114.554 0.009 0.000 2.938 836 T HA 0.247 4.932 4.350 0.559 0.000 0.285 836 T C 1.006 175.717 174.700 0.018 0.000 1.028 836 T CA -0.691 61.414 62.100 0.009 0.000 1.005 836 T CB 2.365 71.235 68.868 0.003 0.000 1.157 836 T HN -0.223 nan 8.240 nan 0.000 0.550 837 Q N -0.247 119.560 119.800 0.011 0.000 2.170 837 Q HA -0.103 4.573 4.340 0.559 0.000 0.203 837 Q C 2.029 178.051 176.000 0.037 0.000 0.976 837 Q CA 1.903 57.717 55.803 0.019 0.000 0.858 837 Q CB -0.358 28.386 28.738 0.009 0.000 0.907 837 Q HN 0.724 nan 8.270 nan 0.000 0.433 838 V N -2.246 117.688 119.914 0.033 0.000 3.306 838 V HA 0.061 4.517 4.120 0.559 0.000 0.264 838 V C 0.367 176.530 176.094 0.114 0.000 1.149 838 V CA 0.425 62.753 62.300 0.047 0.000 1.143 838 V CB -0.352 31.469 31.823 -0.005 0.000 0.767 838 V HN 0.126 nan 8.190 nan 0.000 0.476 839 E N 0.853 121.146 120.200 0.154 0.000 2.318 839 E HA 0.536 5.221 4.350 0.559 0.000 0.265 839 E C -0.521 176.260 176.600 0.301 0.000 1.069 839 E CA -0.477 56.107 56.400 0.307 0.000 0.893 839 E CB 1.566 31.486 29.700 0.368 0.000 1.076 839 E HN 0.387 nan 8.360 nan 0.000 0.414 840 M N 1.990 121.872 119.600 0.470 0.000 2.085 840 M HA 0.268 5.083 4.480 0.559 0.000 0.309 840 M C -1.225 175.313 176.300 0.398 0.000 0.947 840 M CA -0.295 55.238 55.300 0.388 0.000 0.918 840 M CB 1.135 34.001 32.600 0.443 0.000 1.504 840 M HN 0.353 nan 8.290 nan 0.000 0.420 841 S N 4.678 120.451 115.700 0.121 0.000 2.592 841 S HA 0.732 5.537 4.470 0.559 0.000 0.271 841 S C -0.734 173.897 174.600 0.052 0.000 1.326 841 S CA -0.300 57.835 58.200 -0.109 0.000 1.024 841 S CB 0.518 63.604 63.200 -0.189 0.000 0.921 841 S HN 0.603 nan 8.310 nan 0.000 0.527 842 F N -1.334 118.650 119.950 0.056 0.000 2.773 842 F HA 0.674 5.539 4.527 0.564 0.000 0.314 842 F C -0.868 174.958 175.800 0.044 0.000 1.160 842 F CA -1.475 56.538 58.000 0.021 0.000 0.920 842 F CB 0.977 39.954 39.000 -0.038 0.000 1.323 842 F HN 0.309 nan 8.300 nan 0.000 0.457 843 R N 0.821 121.519 120.500 0.330 0.000 2.787 843 R HA 0.416 5.091 4.340 0.559 0.000 0.271 843 R C -0.758 175.706 176.300 0.273 0.000 0.993 843 R CA -1.358 54.883 56.100 0.235 0.000 0.993 843 R CB 1.857 32.232 30.300 0.126 0.000 1.155 843 R HN 0.801 nan 8.270 nan 0.000 0.486 844 K N 0.667 121.199 120.400 0.220 0.000 2.530 844 K HA -0.128 4.527 4.320 0.559 0.000 0.280 844 K C 0.561 177.196 176.600 0.058 0.000 1.004 844 K CA 1.583 57.950 56.287 0.133 0.000 1.071 844 K CB 0.010 32.579 32.500 0.115 0.000 0.876 844 K HN 0.806 nan 8.250 nan 0.000 0.487 845 G N 2.787 111.585 108.800 -0.002 0.000 2.232 845 G HA2 -0.236 4.059 3.960 0.559 0.000 0.226 845 G HA3 -0.236 4.059 3.960 0.559 0.000 0.226 845 G C -0.334 174.534 174.900 -0.052 0.000 0.996 845 G CA 0.082 45.163 45.100 -0.031 0.000 0.626 845 G HN 0.692 nan 8.290 nan 0.000 0.509 846 E N 0.753 120.920 120.200 -0.055 0.000 2.373 846 E HA 0.370 5.055 4.350 0.559 0.000 0.267 846 E C 0.517 177.010 176.600 -0.177 0.000 1.032 846 E CA -0.434 55.908 56.400 -0.096 0.000 0.889 846 E CB 0.946 30.599 29.700 -0.078 0.000 0.984 846 E HN 0.389 nan 8.360 nan 0.000 0.425 847 R N 3.092 123.503 120.500 -0.148 0.000 2.297 847 R HA 0.362 5.037 4.340 0.559 0.000 0.308 847 R C -0.834 175.347 176.300 -0.198 0.000 1.029 847 R CA -0.266 55.735 56.100 -0.166 0.000 0.929 847 R CB 0.445 30.680 30.300 -0.109 0.000 1.046 847 R HN 0.467 nan 8.270 nan 0.000 0.461 848 I N 2.797 123.217 120.570 -0.250 0.000 2.465 848 I HA 0.195 4.700 4.170 0.559 0.000 0.291 848 I C -0.128 175.893 176.117 -0.160 0.000 1.014 848 I CA -0.816 60.327 61.300 -0.262 0.000 1.093 848 I CB 2.453 40.154 38.000 -0.498 0.000 1.267 848 I HN 0.569 nan 8.210 nan 0.000 0.431 849 T N 6.925 121.427 114.554 -0.087 0.000 2.814 849 T HA 0.375 5.060 4.350 0.559 0.000 0.297 849 T C 0.034 174.725 174.700 -0.014 0.000 0.956 849 T CA -0.230 61.844 62.100 -0.044 0.000 1.123 849 T CB 0.126 68.990 68.868 -0.007 0.000 0.902 849 T HN 0.248 nan 8.240 nan 0.000 0.528 850 L N 5.251 126.439 121.223 -0.059 0.000 2.281 850 L HA 0.319 4.995 4.340 0.559 0.000 0.285 850 L C 1.157 178.050 176.870 0.039 0.000 1.074 850 L CA -0.413 54.379 54.840 -0.081 0.000 0.817 850 L CB 0.767 42.622 42.059 -0.340 0.000 1.168 850 L HN 0.634 nan 8.230 nan 0.000 0.434 851 L N 2.777 124.067 121.223 0.112 0.000 2.200 851 L HA 0.229 4.904 4.340 0.559 0.000 0.200 851 L C 0.914 177.874 176.870 0.149 0.000 1.072 851 L CA 0.599 55.511 54.840 0.119 0.000 0.787 851 L CB 0.051 42.176 42.059 0.110 0.000 0.957 851 L HN 0.575 nan 8.230 nan 0.000 0.459 852 R N -0.261 120.363 120.500 0.207 0.000 2.579 852 R HA 0.181 4.856 4.340 0.559 0.000 0.260 852 R C -1.283 175.135 176.300 0.196 0.000 1.103 852 R CA -0.530 55.681 56.100 0.184 0.000 0.942 852 R CB 1.496 31.854 30.300 0.096 0.000 1.251 852 R HN -0.063 nan 8.270 nan 0.000 0.450 853 Q N 2.938 122.768 119.800 0.049 0.000 2.307 853 Q HA 0.179 4.854 4.340 0.559 0.000 0.259 853 Q C 0.640 176.539 176.000 -0.170 0.000 0.998 853 Q CA -0.245 55.346 55.803 -0.353 0.000 0.923 853 Q CB 1.287 29.726 28.738 -0.499 0.000 1.196 853 Q HN 0.599 nan 8.270 nan 0.000 0.416 854 V N 0.271 120.094 119.914 -0.153 0.000 3.307 854 V HA 0.192 4.647 4.120 0.559 0.000 0.253 854 V C 0.125 176.189 176.094 -0.050 0.000 1.149 854 V CA 0.949 63.209 62.300 -0.066 0.000 1.112 854 V CB -0.122 31.678 31.823 -0.038 0.000 0.777 854 V HN 0.846 nan 8.190 nan 0.000 0.464 855 D N -0.602 119.770 120.400 -0.046 0.000 3.103 855 D HA 0.092 5.067 4.640 0.559 0.000 0.337 855 D C 1.076 177.353 176.300 -0.038 0.000 1.356 855 D CA 0.257 54.248 54.000 -0.016 0.000 0.951 855 D CB 0.152 40.973 40.800 0.035 0.000 1.438 855 D HN 0.040 nan 8.370 nan 0.000 0.562 856 E N -0.036 120.162 120.200 -0.004 0.000 2.338 856 E HA -0.130 4.555 4.350 0.559 0.000 0.197 856 E C 0.036 176.609 176.600 -0.044 0.000 1.007 856 E CA 1.117 57.501 56.400 -0.027 0.000 0.849 856 E CB -0.397 29.302 29.700 -0.003 0.000 0.774 856 E HN 0.408 nan 8.360 nan 0.000 0.506 857 N N -0.905 117.797 118.700 0.002 0.000 2.181 857 N HA 0.092 5.167 4.740 0.559 0.000 0.207 857 N C -0.825 174.466 175.510 -0.365 0.000 1.182 857 N CA 0.132 53.105 53.050 -0.129 0.000 0.893 857 N CB 0.382 38.828 38.487 -0.068 0.000 1.032 857 N HN 0.085 nan 8.380 nan 0.000 0.513 858 W N 0.043 121.225 121.300 -0.198 0.000 2.915 858 W HA 0.461 5.453 4.660 0.554 0.000 0.337 858 W C -0.723 175.539 176.519 -0.427 0.000 1.102 858 W CA -0.593 56.599 57.345 -0.255 0.000 1.224 858 W CB 0.719 30.072 29.460 -0.177 0.000 1.416 858 W HN -0.207 nan 8.180 nan 0.000 0.503 859 Y N 0.929 121.054 120.300 -0.292 0.000 2.528 859 Y HA 0.343 5.226 4.550 0.555 0.000 0.335 859 Y C 0.252 175.906 175.900 -0.411 0.000 1.093 859 Y CA -1.056 56.804 58.100 -0.401 0.000 1.134 859 Y CB 1.867 39.920 38.460 -0.678 0.000 1.253 859 Y HN 0.304 nan 8.280 nan 0.000 0.478 860 E N 0.987 121.217 120.200 0.050 0.000 2.191 860 E HA 0.611 5.296 4.350 0.559 0.000 0.278 860 E C -0.675 176.037 176.600 0.187 0.000 0.972 860 E CA -0.408 56.047 56.400 0.091 0.000 0.804 860 E CB 1.201 30.959 29.700 0.096 0.000 1.110 860 E HN 0.865 nan 8.360 nan 0.000 0.394 861 G N 2.741 111.733 108.800 0.321 0.000 2.721 861 G HA2 0.609 4.904 3.960 0.559 0.000 0.296 861 G HA3 0.609 4.904 3.960 0.559 0.000 0.296 861 G C -1.426 173.628 174.900 0.258 0.000 1.383 861 G CA -0.884 44.425 45.100 0.349 0.000 0.788 861 G HN 0.636 nan 8.290 nan 0.000 0.500 862 R N -1.577 119.012 120.500 0.149 0.000 2.716 862 R HA 0.650 5.325 4.340 0.559 0.000 0.271 862 R C -1.773 174.545 176.300 0.029 0.000 1.028 862 R CA -1.005 55.153 56.100 0.096 0.000 0.883 862 R CB 1.259 31.608 30.300 0.081 0.000 1.250 862 R HN 0.388 nan 8.270 nan 0.000 0.465 863 I N 2.247 122.830 120.570 0.022 0.000 2.371 863 I HA 0.333 4.839 4.170 0.559 0.000 0.282 863 I C -2.170 173.947 176.117 0.001 0.000 1.031 863 I CA -2.598 58.696 61.300 -0.011 0.000 1.180 863 I CB 1.851 39.842 38.000 -0.014 0.000 1.336 863 I HN 0.368 nan 8.210 nan 0.000 0.467 864 P HA 0.079 nan 4.420 nan 0.000 0.267 864 P C 0.936 178.236 177.300 0.001 0.000 1.200 864 P CA 0.591 63.692 63.100 0.002 0.000 0.772 864 P CB 0.758 32.457 31.700 -0.002 0.000 0.855 865 G N 0.599 109.403 108.800 0.006 0.000 2.199 865 G HA2 -0.190 4.105 3.960 0.559 0.000 0.254 865 G HA3 -0.190 4.105 3.960 0.559 0.000 0.254 865 G C 0.263 175.169 174.900 0.010 0.000 0.982 865 G CA 0.510 45.613 45.100 0.006 0.000 0.632 865 G HN 0.941 nan 8.290 nan 0.000 0.529 866 T N -3.349 111.213 114.554 0.014 0.000 2.864 866 T HA 0.709 5.395 4.350 0.559 0.000 0.289 866 T C 0.795 175.511 174.700 0.026 0.000 1.082 866 T CA 0.645 62.757 62.100 0.020 0.000 1.009 866 T CB 1.717 70.599 68.868 0.023 0.000 1.234 866 T HN 0.357 nan 8.240 nan 0.000 0.526 867 S N -0.312 115.406 115.700 0.030 0.000 2.577 867 S HA 0.238 5.044 4.470 0.559 0.000 0.219 867 S C 0.598 175.226 174.600 0.048 0.000 0.962 867 S CA -0.507 57.714 58.200 0.035 0.000 0.921 867 S CB -0.298 62.920 63.200 0.030 0.000 0.789 867 S HN 0.489 nan 8.310 nan 0.000 0.497 868 R N 2.372 122.904 120.500 0.054 0.000 2.389 868 R HA 0.397 5.072 4.340 0.559 0.000 0.295 868 R C 0.140 176.497 176.300 0.096 0.000 1.075 868 R CA 0.127 56.273 56.100 0.076 0.000 1.005 868 R CB 0.325 30.671 30.300 0.078 0.000 0.987 868 R HN 0.126 nan 8.270 nan 0.000 0.452 869 Q N 1.273 121.148 119.800 0.125 0.000 2.545 869 Q HA 0.457 5.132 4.340 0.559 0.000 0.273 869 Q C -1.223 174.889 176.000 0.186 0.000 0.975 869 Q CA -0.198 55.693 55.803 0.147 0.000 0.876 869 Q CB 2.405 31.206 28.738 0.105 0.000 1.472 869 Q HN 0.842 nan 8.270 nan 0.000 0.389 870 G N 1.575 110.521 108.800 0.242 0.000 2.352 870 G HA2 0.232 4.527 3.960 0.559 0.000 0.283 870 G HA3 0.232 4.527 3.960 0.559 0.000 0.283 870 G C -1.232 173.875 174.900 0.344 0.000 1.308 870 G CA -0.286 44.964 45.100 0.250 0.000 0.892 870 G HN 0.843 nan 8.290 nan 0.000 0.504 871 I N -1.269 119.492 120.570 0.319 0.000 2.664 871 I HA 0.962 5.467 4.170 0.559 0.000 0.308 871 I C -0.251 176.211 176.117 0.575 0.000 0.984 871 I CA -1.088 60.399 61.300 0.311 0.000 1.213 871 I CB 1.627 39.729 38.000 0.170 0.000 1.379 871 I HN 0.894 nan 8.210 nan 0.000 0.501 872 F N 1.406 121.628 119.950 0.453 0.000 2.741 872 F HA 0.791 5.649 4.527 0.552 0.000 0.311 872 F C -3.244 172.333 175.800 -0.372 0.000 1.149 872 F CA -2.682 55.270 58.000 -0.079 0.000 0.930 872 F CB 0.564 39.516 39.000 -0.081 0.000 1.312 872 F HN 0.175 nan 8.300 nan 0.000 0.450 873 P HA 0.424 nan 4.420 nan 0.000 0.285 873 P C 0.797 178.031 177.300 -0.110 0.000 1.259 873 P CA -0.366 62.222 63.100 -0.854 0.000 0.794 873 P CB 1.304 32.522 31.700 -0.803 0.000 0.940 874 I N 1.180 121.681 120.570 -0.115 0.000 2.423 874 I HA -0.239 4.266 4.170 0.559 0.000 0.254 874 I C 1.860 178.072 176.117 0.157 0.000 1.151 874 I CA 1.894 63.274 61.300 0.132 0.000 1.421 874 I CB -1.008 37.023 38.000 0.052 0.000 1.079 874 I HN 0.416 nan 8.210 nan 0.000 0.431 875 T N -2.171 112.440 114.554 0.095 0.000 3.025 875 T HA -0.180 4.505 4.350 0.559 0.000 0.270 875 T C 1.352 176.163 174.700 0.186 0.000 1.126 875 T CA 1.006 63.165 62.100 0.098 0.000 1.105 875 T CB -0.503 68.362 68.868 -0.006 0.000 0.884 875 T HN 0.330 nan 8.240 nan 0.000 0.522 876 Y N 1.686 122.113 120.300 0.211 0.000 2.466 876 Y HA 0.441 5.325 4.550 0.557 0.000 0.272 876 Y C 1.053 177.052 175.900 0.164 0.000 1.169 876 Y CA -0.872 57.438 58.100 0.349 0.000 1.285 876 Y CB 0.226 38.904 38.460 0.363 0.000 1.078 876 Y HN 0.295 nan 8.280 nan 0.000 0.523 877 V N -3.493 116.535 119.914 0.191 0.000 3.040 877 V HA 0.538 4.993 4.120 0.559 0.000 0.312 877 V C -1.227 174.847 176.094 -0.034 0.000 1.115 877 V CA -1.206 61.099 62.300 0.009 0.000 0.998 877 V CB 2.442 34.254 31.823 -0.018 0.000 1.042 877 V HN -0.163 nan 8.190 nan 0.000 0.433 878 D N 1.928 122.269 120.400 -0.099 0.000 2.412 878 D HA 0.416 5.391 4.640 0.559 0.000 0.224 878 D C -0.331 175.927 176.300 -0.069 0.000 1.093 878 D CA -0.101 53.852 54.000 -0.079 0.000 0.850 878 D CB 1.337 42.073 40.800 -0.107 0.000 1.046 878 D HN 0.569 nan 8.370 nan 0.000 0.507 879 V N 6.367 126.265 119.914 -0.028 0.000 2.439 879 V HA 0.028 4.483 4.120 0.559 0.000 0.271 879 V C 1.450 177.520 176.094 -0.041 0.000 1.040 879 V CA -0.273 62.004 62.300 -0.039 0.000 1.002 879 V CB 0.843 32.686 31.823 0.032 0.000 1.000 879 V HN 0.545 nan 8.190 nan 0.000 0.477 880 I N 3.444 123.976 120.570 -0.064 0.000 2.731 880 I HA 0.189 4.694 4.170 0.559 0.000 0.260 880 I C 0.948 177.040 176.117 -0.041 0.000 1.138 880 I CA 1.007 62.276 61.300 -0.053 0.000 1.461 880 I CB -0.341 37.620 38.000 -0.064 0.000 1.128 880 I HN 0.574 nan 8.210 nan 0.000 0.438 881 K N 1.141 121.512 120.400 -0.048 0.000 2.565 881 K HA 0.395 5.050 4.320 0.559 0.000 0.251 881 K C -0.621 175.964 176.600 -0.025 0.000 0.956 881 K CA -0.565 55.702 56.287 -0.034 0.000 0.809 881 K CB 2.102 34.577 32.500 -0.043 0.000 1.267 881 K HN -0.114 nan 8.250 nan 0.000 0.438 882 R N 3.230 123.738 120.500 0.013 0.000 2.531 882 R HA 0.291 4.966 4.340 0.559 0.000 0.273 882 R C -2.245 174.089 176.300 0.056 0.000 1.070 882 R CA -1.754 54.384 56.100 0.064 0.000 1.112 882 R CB 0.365 30.727 30.300 0.104 0.000 1.049 882 R HN 0.426 nan 8.270 nan 0.000 0.508 883 P HA -0.012 nan 4.420 nan 0.000 0.268 883 P C -0.297 177.066 177.300 0.106 0.000 1.208 883 P CA 0.204 63.371 63.100 0.112 0.000 0.777 883 P CB 0.548 32.343 31.700 0.159 0.000 0.875 884 L N 0.000 121.298 121.223 0.125 0.000 2.949 884 L HA 0.000 4.675 4.340 0.559 0.000 0.249 884 L CA 0.000 54.929 54.840 0.149 0.000 0.813 884 L CB 0.000 42.111 42.059 0.086 0.000 0.961 884 L HN 0.000 nan 8.230 nan 0.000 0.502