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 2o2w_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 4.080 3.960 0.200 0.000 0.244 818 G C 0.000 174.917 174.900 0.029 0.000 0.946 818 G CA 0.000 45.117 45.100 0.028 0.000 0.502 819 I N 0.353 120.936 120.570 0.021 0.000 2.226 819 I HA -0.050 4.241 4.170 0.200 0.000 0.245 819 I C 1.261 177.398 176.117 0.032 0.000 1.100 819 I CA 0.913 62.225 61.300 0.020 0.000 1.374 819 I CB 0.068 38.073 38.000 0.010 0.000 1.057 819 I HN 0.181 nan 8.210 nan 0.000 0.413 820 D N 1.593 122.012 120.400 0.032 0.000 2.348 820 D HA 0.042 4.802 4.640 0.200 0.000 0.253 820 D C -1.421 174.954 176.300 0.125 0.000 1.161 820 D CA -1.790 52.238 54.000 0.047 0.000 0.876 820 D CB 0.998 41.788 40.800 -0.016 0.000 1.160 820 D HN -0.020 nan 8.370 nan 0.000 0.459 821 P HA -0.116 nan 4.420 nan 0.000 0.225 821 P C 0.969 178.431 177.300 0.271 0.000 1.148 821 P CA 0.647 63.871 63.100 0.206 0.000 0.779 821 P CB 0.030 31.837 31.700 0.179 0.000 0.780 822 F N 0.830 120.792 119.950 0.021 0.000 2.365 822 F HA -0.040 4.497 4.527 0.018 0.000 0.300 822 F C 1.664 177.486 175.800 0.038 0.000 1.090 822 F CA 0.384 58.399 58.000 0.026 0.000 1.408 822 F CB -2.003 37.011 39.000 0.023 0.000 1.060 822 F HN -0.084 nan 8.300 nan 0.000 0.534 823 T N -0.972 113.717 114.554 0.226 0.000 2.919 823 T HA 0.544 5.014 4.350 0.200 0.000 0.302 823 T C 0.504 175.272 174.700 0.113 0.000 1.031 823 T CA -0.289 61.900 62.100 0.149 0.000 1.127 823 T CB 1.410 70.342 68.868 0.108 0.000 0.952 823 T HN 0.194 nan 8.240 nan 0.000 0.540 824 G N 1.698 110.566 108.800 0.113 0.000 2.434 824 G HA2 0.561 4.641 3.960 0.200 0.000 0.330 824 G HA3 0.561 4.641 3.960 0.200 0.000 0.330 824 G C -0.722 174.202 174.900 0.040 0.000 1.155 824 G CA -0.749 44.399 45.100 0.080 0.000 0.917 824 G HN 0.711 nan 8.290 nan 0.000 0.493 825 E N -0.264 119.940 120.200 0.006 0.000 2.166 825 E HA 0.598 5.068 4.350 0.200 0.000 0.275 825 E C -0.347 176.213 176.600 -0.067 0.000 0.941 825 E CA -0.520 55.862 56.400 -0.030 0.000 0.784 825 E CB 2.052 31.736 29.700 -0.027 0.000 1.115 825 E HN 0.614 nan 8.360 nan 0.000 0.399 826 A N 3.605 126.357 122.820 -0.113 0.000 2.454 826 A HA 0.757 5.197 4.320 0.200 0.000 0.302 826 A C -0.683 176.779 177.584 -0.203 0.000 1.079 826 A CA -0.652 51.287 52.037 -0.163 0.000 0.731 826 A CB 1.087 19.960 19.000 -0.212 0.000 1.299 826 A HN 0.568 nan 8.150 nan 0.000 0.413 827 I N 1.215 121.666 120.570 -0.198 0.000 2.493 827 I HA 0.532 4.822 4.170 0.200 0.000 0.298 827 I C 0.755 176.719 176.117 -0.254 0.000 0.998 827 I CA -0.702 60.467 61.300 -0.217 0.000 1.137 827 I CB 2.043 39.950 38.000 -0.153 0.000 1.310 827 I HN 0.792 nan 8.210 nan 0.000 0.445 828 A N 5.365 128.006 122.820 -0.298 0.000 2.450 828 A HA 0.150 4.590 4.320 0.200 0.000 0.255 828 A C 0.885 178.378 177.584 -0.153 0.000 1.096 828 A CA 0.032 51.928 52.037 -0.235 0.000 0.778 828 A CB 0.324 19.189 19.000 -0.225 0.000 1.031 828 A HN 0.915 nan 8.150 nan 0.000 0.494 829 K N 1.742 122.028 120.400 -0.190 0.000 2.214 829 K HA 0.268 4.708 4.320 0.200 0.000 0.201 829 K C -0.596 175.655 176.600 -0.581 0.000 1.049 829 K CA 0.632 56.636 56.287 -0.473 0.000 0.978 829 K CB 0.172 32.309 32.500 -0.606 0.000 0.842 829 K HN 0.696 nan 8.250 nan 0.000 0.474 830 F N 0.742 120.731 119.950 0.066 0.000 2.603 830 F HA 0.350 4.998 4.527 0.202 0.000 0.317 830 F C -0.386 175.565 175.800 0.252 0.000 1.066 830 F CA -1.609 56.401 58.000 0.018 0.000 0.941 830 F CB 1.210 40.014 39.000 -0.325 0.000 1.291 830 F HN -0.203 nan 8.300 nan 0.000 0.472 831 N N 1.943 120.875 118.700 0.388 0.000 2.405 831 N HA 0.089 4.949 4.740 0.200 0.000 0.260 831 N C -1.162 174.535 175.510 0.310 0.000 1.152 831 N CA 0.130 53.365 53.050 0.309 0.000 0.948 831 N CB 0.350 38.939 38.487 0.170 0.000 1.111 831 N HN 0.397 nan 8.380 nan 0.000 0.485 832 F N 2.399 122.265 119.950 -0.140 0.000 2.415 832 F HA 0.336 4.985 4.527 0.203 0.000 0.348 832 F C -0.091 175.478 175.800 -0.384 0.000 1.119 832 F CA -1.030 56.776 58.000 -0.323 0.000 1.069 832 F CB 0.648 39.116 39.000 -0.887 0.000 1.124 832 F HN 0.290 nan 8.300 nan 0.000 0.472 833 N N 3.561 121.643 118.700 -1.031 0.000 2.419 833 N HA 0.484 5.344 4.740 0.200 0.000 0.277 833 N C -0.150 174.494 175.510 -1.445 0.000 1.006 833 N CA -0.735 51.781 53.050 -0.891 0.000 0.923 833 N CB 1.442 39.681 38.487 -0.414 0.000 1.140 833 N HN 0.800 nan 8.380 nan 0.000 0.488 834 G N 0.465 108.728 108.800 -0.895 0.000 2.467 834 G HA2 0.065 4.145 3.960 0.200 0.000 0.257 834 G HA3 0.065 4.145 3.960 0.200 0.000 0.257 834 G C -0.059 174.731 174.900 -0.184 0.000 1.227 834 G CA -0.297 44.584 45.100 -0.364 0.000 0.835 834 G HN 0.572 nan 8.290 nan 0.000 0.556 835 D N -0.559 119.812 120.400 -0.048 0.000 2.417 835 D HA 0.098 4.858 4.640 0.200 0.000 0.207 835 D C 1.571 177.868 176.300 -0.005 0.000 1.075 835 D CA 0.603 54.586 54.000 -0.029 0.000 0.851 835 D CB 0.739 41.540 40.800 0.001 0.000 0.976 835 D HN 0.535 nan 8.370 nan 0.000 0.505 836 T N -2.718 111.842 114.554 0.010 0.000 2.950 836 T HA 0.244 4.714 4.350 0.200 0.000 0.288 836 T C 0.997 175.698 174.700 0.002 0.000 1.035 836 T CA -0.667 61.432 62.100 -0.002 0.000 1.028 836 T CB 2.567 71.423 68.868 -0.021 0.000 1.109 836 T HN -0.202 nan 8.240 nan 0.000 0.514 837 Q N 0.048 119.846 119.800 -0.004 0.000 2.170 837 Q HA -0.093 4.367 4.340 0.200 0.000 0.203 837 Q C 1.778 177.785 176.000 0.012 0.000 0.976 837 Q CA 1.583 57.388 55.803 0.003 0.000 0.858 837 Q CB -0.331 28.405 28.738 -0.003 0.000 0.907 837 Q HN 0.684 nan 8.270 nan 0.000 0.433 838 V N 0.628 120.539 119.914 -0.003 0.000 2.667 838 V HA -0.096 4.144 4.120 0.200 0.000 0.252 838 V C 0.568 176.678 176.094 0.028 0.000 1.065 838 V CA 1.097 63.391 62.300 -0.010 0.000 1.083 838 V CB -0.369 31.416 31.823 -0.064 0.000 0.692 838 V HN 0.271 nan 8.190 nan 0.000 0.468 839 E N 0.355 120.593 120.200 0.064 0.000 2.313 839 E HA 0.346 4.817 4.350 0.200 0.000 0.276 839 E C -0.246 176.505 176.600 0.252 0.000 1.031 839 E CA -0.246 56.272 56.400 0.197 0.000 0.857 839 E CB 1.228 31.104 29.700 0.294 0.000 1.040 839 E HN 0.264 nan 8.360 nan 0.000 0.408 840 M N 2.421 122.246 119.600 0.376 0.000 2.144 840 M HA 0.216 4.816 4.480 0.200 0.000 0.356 840 M C -0.980 175.569 176.300 0.414 0.000 1.217 840 M CA -0.072 55.444 55.300 0.359 0.000 1.087 840 M CB 0.737 33.577 32.600 0.400 0.000 1.609 840 M HN 0.334 nan 8.290 nan 0.000 0.467 841 S N 5.379 121.201 115.700 0.203 0.000 2.525 841 S HA 0.816 5.407 4.470 0.200 0.000 0.290 841 S C -0.937 173.725 174.600 0.103 0.000 1.152 841 S CA -0.593 57.605 58.200 -0.004 0.000 1.072 841 S CB 0.935 64.074 63.200 -0.101 0.000 1.027 841 S HN 0.612 nan 8.310 nan 0.000 0.500 842 F N -0.406 119.637 119.950 0.156 0.000 2.745 842 F HA 0.705 5.354 4.527 0.204 0.000 0.316 842 F C -0.686 175.180 175.800 0.109 0.000 1.155 842 F CA -1.478 56.585 58.000 0.105 0.000 0.937 842 F CB 0.701 39.742 39.000 0.069 0.000 1.361 842 F HN 0.193 nan 8.300 nan 0.000 0.472 843 R N 1.134 121.876 120.500 0.404 0.000 2.596 843 R HA 0.403 4.863 4.340 0.200 0.000 0.267 843 R C -0.785 175.709 176.300 0.324 0.000 1.026 843 R CA -0.948 55.325 56.100 0.289 0.000 1.087 843 R CB 1.500 31.893 30.300 0.155 0.000 1.132 843 R HN 0.910 nan 8.270 nan 0.000 0.531 844 K N -1.172 119.360 120.400 0.219 0.000 2.218 844 K HA 0.439 4.880 4.320 0.200 0.000 0.276 844 K C 0.610 177.235 176.600 0.040 0.000 1.022 844 K CA 0.106 56.476 56.287 0.138 0.000 0.946 844 K CB 0.675 33.236 32.500 0.101 0.000 1.000 844 K HN 0.658 nan 8.250 nan 0.000 0.468 845 G N 0.829 109.612 108.800 -0.028 0.000 2.141 845 G HA2 -0.242 3.839 3.960 0.200 0.000 0.231 845 G HA3 -0.242 3.839 3.960 0.200 0.000 0.231 845 G C -0.607 174.246 174.900 -0.077 0.000 0.984 845 G CA -0.136 44.931 45.100 -0.055 0.000 0.660 845 G HN 0.682 nan 8.290 nan 0.000 0.525 846 E N 0.103 120.232 120.200 -0.119 0.000 2.227 846 E HA 0.350 4.820 4.350 0.200 0.000 0.282 846 E C 0.483 176.942 176.600 -0.235 0.000 1.015 846 E CA -0.776 55.526 56.400 -0.162 0.000 0.823 846 E CB 1.095 30.686 29.700 -0.181 0.000 1.081 846 E HN 0.303 nan 8.360 nan 0.000 0.396 847 R N 4.542 124.938 120.500 -0.173 0.000 2.248 847 R HA 0.220 4.680 4.340 0.200 0.000 0.337 847 R C -0.689 175.493 176.300 -0.196 0.000 1.085 847 R CA -0.151 55.847 56.100 -0.171 0.000 0.934 847 R CB 0.003 30.239 30.300 -0.107 0.000 1.034 847 R HN 0.479 nan 8.270 nan 0.000 0.465 848 I N 3.316 123.723 120.570 -0.273 0.000 2.392 848 I HA 0.196 4.486 4.170 0.200 0.000 0.295 848 I C 0.237 176.263 176.117 -0.152 0.000 0.985 848 I CA -0.649 60.486 61.300 -0.274 0.000 1.221 848 I CB 2.197 39.874 38.000 -0.537 0.000 1.366 848 I HN 0.516 nan 8.210 nan 0.000 0.467 849 T N 6.834 121.348 114.554 -0.067 0.000 2.845 849 T HA 0.480 4.950 4.350 0.200 0.000 0.288 849 T C -0.106 174.642 174.700 0.080 0.000 0.980 849 T CA -0.437 61.666 62.100 0.004 0.000 1.071 849 T CB 0.703 69.584 68.868 0.021 0.000 0.941 849 T HN 0.266 nan 8.240 nan 0.000 0.487 850 L N 4.251 125.544 121.223 0.116 0.000 2.264 850 L HA 0.369 4.829 4.340 0.200 0.000 0.289 850 L C 1.159 178.156 176.870 0.211 0.000 1.044 850 L CA -0.522 54.453 54.840 0.226 0.000 0.807 850 L CB 0.993 43.173 42.059 0.203 0.000 1.192 850 L HN 0.613 nan 8.230 nan 0.000 0.425 851 L N 2.608 123.961 121.223 0.216 0.000 2.034 851 L HA 0.123 4.583 4.340 0.200 0.000 0.203 851 L C 1.025 177.987 176.870 0.152 0.000 1.074 851 L CA 1.155 56.089 54.840 0.157 0.000 0.748 851 L CB -0.028 42.104 42.059 0.123 0.000 0.905 851 L HN 0.602 nan 8.230 nan 0.000 0.439 852 R N -0.997 119.593 120.500 0.150 0.000 2.692 852 R HA 0.231 4.691 4.340 0.200 0.000 0.269 852 R C -1.382 174.893 176.300 -0.042 0.000 1.030 852 R CA -0.630 55.511 56.100 0.068 0.000 0.882 852 R CB 1.389 31.708 30.300 0.032 0.000 1.250 852 R HN -0.075 nan 8.270 nan 0.000 0.465 853 Q N 2.206 121.852 119.800 -0.257 0.000 2.296 853 Q HA 0.226 4.686 4.340 0.200 0.000 0.257 853 Q C 0.635 176.484 176.000 -0.252 0.000 0.942 853 Q CA -0.441 55.023 55.803 -0.564 0.000 0.939 853 Q CB 1.616 29.852 28.738 -0.838 0.000 1.198 853 Q HN 0.610 nan 8.270 nan 0.000 0.429 854 V N 0.786 120.596 119.914 -0.173 0.000 2.649 854 V HA 0.056 4.296 4.120 0.200 0.000 0.248 854 V C 0.463 176.524 176.094 -0.055 0.000 1.054 854 V CA 1.344 63.593 62.300 -0.086 0.000 1.073 854 V CB -0.518 31.262 31.823 -0.073 0.000 0.699 854 V HN 0.874 nan 8.190 nan 0.000 0.463 855 D N -0.275 120.107 120.400 -0.029 0.000 3.236 855 D HA 0.065 4.826 4.640 0.200 0.000 0.325 855 D C 1.083 177.369 176.300 -0.024 0.000 1.352 855 D CA 0.172 54.171 54.000 -0.002 0.000 0.979 855 D CB 0.425 41.268 40.800 0.071 0.000 1.410 855 D HN 0.270 nan 8.370 nan 0.000 0.588 856 E N -0.310 119.890 120.200 0.001 0.000 2.209 856 E HA -0.173 4.297 4.350 0.200 0.000 0.196 856 E C 0.530 177.114 176.600 -0.027 0.000 0.993 856 E CA 1.259 57.652 56.400 -0.013 0.000 0.819 856 E CB -0.337 29.365 29.700 0.003 0.000 0.745 856 E HN 0.216 nan 8.360 nan 0.000 0.477 857 N N -1.077 117.613 118.700 -0.017 0.000 2.227 857 N HA 0.140 5.000 4.740 0.200 0.000 0.196 857 N C -0.928 174.341 175.510 -0.402 0.000 1.142 857 N CA 0.295 53.212 53.050 -0.222 0.000 0.887 857 N CB 0.408 38.700 38.487 -0.325 0.000 1.022 857 N HN 0.154 nan 8.380 nan 0.000 0.500 858 W N -0.593 120.648 121.300 -0.098 0.000 3.029 858 W HA 0.497 5.274 4.660 0.196 0.000 0.339 858 W C -0.916 175.474 176.519 -0.214 0.000 1.198 858 W CA -0.668 56.581 57.345 -0.161 0.000 1.148 858 W CB 0.622 29.975 29.460 -0.177 0.000 1.451 858 W HN -0.271 nan 8.180 nan 0.000 0.564 859 Y N 0.598 120.718 120.300 -0.302 0.000 2.549 859 Y HA 0.338 5.002 4.550 0.190 0.000 0.339 859 Y C 0.018 175.660 175.900 -0.430 0.000 1.053 859 Y CA -1.659 56.224 58.100 -0.361 0.000 1.105 859 Y CB 1.797 39.997 38.460 -0.434 0.000 1.258 859 Y HN 0.324 nan 8.280 nan 0.000 0.478 860 E N 0.866 121.057 120.200 -0.015 0.000 2.227 860 E HA 0.603 5.073 4.350 0.200 0.000 0.282 860 E C -0.552 176.170 176.600 0.203 0.000 1.015 860 E CA -0.332 56.094 56.400 0.043 0.000 0.823 860 E CB 0.812 30.538 29.700 0.045 0.000 1.081 860 E HN 0.865 nan 8.360 nan 0.000 0.396 861 G N 3.178 112.195 108.800 0.362 0.000 2.708 861 G HA2 0.605 4.685 3.960 0.200 0.000 0.289 861 G HA3 0.605 4.685 3.960 0.200 0.000 0.289 861 G C -1.332 173.742 174.900 0.291 0.000 1.416 861 G CA -0.944 44.434 45.100 0.464 0.000 0.829 861 G HN 0.666 nan 8.290 nan 0.000 0.480 862 R N -1.488 119.121 120.500 0.182 0.000 2.795 862 R HA 0.759 5.219 4.340 0.200 0.000 0.268 862 R C -1.495 174.827 176.300 0.037 0.000 1.041 862 R CA -0.978 55.187 56.100 0.107 0.000 0.927 862 R CB 1.325 31.677 30.300 0.087 0.000 1.235 862 R HN 0.385 nan 8.270 nan 0.000 0.463 863 I N 1.197 121.780 120.570 0.022 0.000 2.460 863 I HA 0.373 4.663 4.170 0.200 0.000 0.298 863 I C -2.181 173.935 176.117 -0.001 0.000 0.989 863 I CA -2.818 58.473 61.300 -0.015 0.000 1.173 863 I CB 2.371 40.358 38.000 -0.022 0.000 1.338 863 I HN 0.428 nan 8.210 nan 0.000 0.456 864 P HA 0.125 nan 4.420 nan 0.000 0.270 864 P C 0.587 177.886 177.300 -0.001 0.000 1.242 864 P CA 0.332 63.429 63.100 -0.005 0.000 0.768 864 P CB 0.485 32.177 31.700 -0.013 0.000 0.820 865 G N 2.096 110.899 108.800 0.005 0.000 2.153 865 G HA2 -0.213 3.868 3.960 0.200 0.000 0.252 865 G HA3 -0.213 3.868 3.960 0.200 0.000 0.252 865 G C 0.294 175.200 174.900 0.011 0.000 0.994 865 G CA 0.463 45.567 45.100 0.007 0.000 0.698 865 G HN 0.794 nan 8.290 nan 0.000 0.521 866 T N -3.602 110.961 114.554 0.015 0.000 2.950 866 T HA 0.727 5.197 4.350 0.200 0.000 0.288 866 T C 1.221 175.938 174.700 0.027 0.000 1.035 866 T CA 0.481 62.594 62.100 0.022 0.000 1.028 866 T CB 1.926 70.811 68.868 0.028 0.000 1.109 866 T HN 0.218 nan 8.240 nan 0.000 0.514 867 S N -0.210 115.508 115.700 0.031 0.000 2.527 867 S HA 0.095 4.685 4.470 0.200 0.000 0.222 867 S C 0.867 175.494 174.600 0.046 0.000 0.985 867 S CA -0.017 58.203 58.200 0.033 0.000 0.921 867 S CB -0.260 62.957 63.200 0.029 0.000 0.772 867 S HN 0.525 nan 8.310 nan 0.000 0.529 868 R N 2.295 122.829 120.500 0.055 0.000 2.399 868 R HA 0.239 4.700 4.340 0.200 0.000 0.324 868 R C 0.067 176.425 176.300 0.095 0.000 1.030 868 R CA 0.230 56.378 56.100 0.079 0.000 0.984 868 R CB 0.120 30.474 30.300 0.091 0.000 0.961 868 R HN 0.330 nan 8.270 nan 0.000 0.433 869 Q N 1.425 121.289 119.800 0.107 0.000 2.421 869 Q HA 0.632 5.092 4.340 0.200 0.000 0.280 869 Q C -0.877 175.214 176.000 0.151 0.000 1.085 869 Q CA -0.644 55.236 55.803 0.127 0.000 0.807 869 Q CB 2.486 31.279 28.738 0.091 0.000 1.405 869 Q HN 0.733 nan 8.270 nan 0.000 0.419 870 G N 1.386 110.303 108.800 0.195 0.000 2.335 870 G HA2 0.325 4.405 3.960 0.200 0.000 0.291 870 G HA3 0.325 4.405 3.960 0.200 0.000 0.291 870 G C -1.595 173.442 174.900 0.228 0.000 1.261 870 G CA -0.361 44.854 45.100 0.192 0.000 0.871 870 G HN 0.847 nan 8.290 nan 0.000 0.491 871 I N -1.372 119.309 120.570 0.185 0.000 2.562 871 I HA 0.942 5.232 4.170 0.200 0.000 0.301 871 I C -0.630 175.712 176.117 0.374 0.000 1.003 871 I CA -1.211 60.163 61.300 0.123 0.000 1.127 871 I CB 1.904 39.820 38.000 -0.139 0.000 1.304 871 I HN 0.645 nan 8.210 nan 0.000 0.446 872 F N 2.777 122.945 119.950 0.363 0.000 2.643 872 F HA 0.864 5.507 4.527 0.192 0.000 0.314 872 F C -3.024 172.735 175.800 -0.069 0.000 1.096 872 F CA -2.892 55.131 58.000 0.037 0.000 0.953 872 F CB 0.917 39.927 39.000 0.017 0.000 1.345 872 F HN 0.240 nan 8.300 nan 0.000 0.468 873 P HA 0.178 nan 4.420 nan 0.000 0.275 873 P C 0.803 178.008 177.300 -0.157 0.000 1.227 873 P CA -0.065 62.606 63.100 -0.714 0.000 0.781 873 P CB 1.968 33.153 31.700 -0.859 0.000 0.906 874 I N 2.601 123.093 120.570 -0.129 0.000 2.264 874 I HA -0.254 4.036 4.170 0.200 0.000 0.248 874 I C 1.633 177.826 176.117 0.126 0.000 1.111 874 I CA 1.904 63.264 61.300 0.101 0.000 1.382 874 I CB -0.275 37.804 38.000 0.133 0.000 1.060 874 I HN 0.306 nan 8.210 nan 0.000 0.418 875 T N 0.304 114.931 114.554 0.122 0.000 2.720 875 T HA -0.226 4.244 4.350 0.200 0.000 0.268 875 T C 1.548 176.470 174.700 0.369 0.000 1.037 875 T CA 1.661 63.903 62.100 0.236 0.000 1.144 875 T CB -0.464 68.591 68.868 0.311 0.000 0.864 875 T HN 0.357 nan 8.240 nan 0.000 0.444 876 Y N 0.358 120.750 120.300 0.152 0.000 2.509 876 Y HA 0.307 4.976 4.550 0.200 0.000 0.293 876 Y C 1.118 177.074 175.900 0.093 0.000 1.133 876 Y CA -0.704 57.545 58.100 0.249 0.000 1.283 876 Y CB -0.347 38.314 38.460 0.336 0.000 1.001 876 Y HN 0.040 nan 8.280 nan 0.000 0.555 877 V N 0.861 120.886 119.914 0.185 0.000 2.581 877 V HA 0.265 4.506 4.120 0.200 0.000 0.303 877 V C -0.841 175.215 176.094 -0.063 0.000 1.041 877 V CA -1.003 61.291 62.300 -0.011 0.000 0.907 877 V CB 1.688 33.489 31.823 -0.036 0.000 0.994 877 V HN -0.069 nan 8.190 nan 0.000 0.442 878 D N 4.343 124.671 120.400 -0.120 0.000 2.339 878 D HA 0.249 5.009 4.640 0.200 0.000 0.241 878 D C -0.292 175.943 176.300 -0.110 0.000 1.183 878 D CA 0.150 54.087 54.000 -0.104 0.000 0.859 878 D CB 1.634 42.366 40.800 -0.114 0.000 1.067 878 D HN 0.247 nan 8.370 nan 0.000 0.484 879 V N 4.656 124.517 119.914 -0.089 0.000 2.389 879 V HA 0.038 4.279 4.120 0.200 0.000 0.264 879 V C 1.510 177.579 176.094 -0.042 0.000 1.049 879 V CA -0.348 61.901 62.300 -0.085 0.000 0.932 879 V CB 0.776 32.557 31.823 -0.070 0.000 1.011 879 V HN 0.367 nan 8.190 nan 0.000 0.475 880 I N 4.019 124.561 120.570 -0.045 0.000 2.141 880 I HA -0.014 4.277 4.170 0.200 0.000 0.236 880 I C 1.248 177.362 176.117 -0.006 0.000 1.071 880 I CA 1.276 62.560 61.300 -0.026 0.000 1.345 880 I CB -0.209 37.771 38.000 -0.033 0.000 1.066 880 I HN 0.664 nan 8.210 nan 0.000 0.406 881 K N 2.022 122.423 120.400 0.001 0.000 2.259 881 K HA 0.657 5.097 4.320 0.200 0.000 0.249 881 K C -0.642 175.985 176.600 0.045 0.000 0.942 881 K CA -0.890 55.409 56.287 0.019 0.000 0.816 881 K CB 2.224 34.733 32.500 0.015 0.000 1.155 881 K HN 0.101 nan 8.250 nan 0.000 0.428 882 R N 0.540 121.081 120.500 0.067 0.000 2.828 882 R HA 0.535 4.996 4.340 0.200 0.000 0.264 882 R C -2.821 173.550 176.300 0.118 0.000 1.022 882 R CA -2.242 53.934 56.100 0.126 0.000 1.021 882 R CB 0.656 31.056 30.300 0.166 0.000 1.163 882 R HN 0.297 nan 8.270 nan 0.000 0.494 883 P HA 0.077 nan 4.420 nan 0.000 0.271 883 P C -0.901 176.446 177.300 0.079 0.000 1.216 883 P CA -0.151 63.035 63.100 0.143 0.000 0.771 883 P CB 0.498 32.299 31.700 0.169 0.000 0.864 884 L N 0.000 121.258 121.223 0.058 0.000 2.949 884 L HA 0.000 4.460 4.340 0.200 0.000 0.249 884 L CA 0.000 54.810 54.840 -0.049 0.000 0.813 884 L CB 0.000 41.920 42.059 -0.232 0.000 0.961 884 L HN 0.000 nan 8.230 nan 0.000 0.502