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 3dll_1_V DATA FIRST_RESID 1 DATA SEQUENCE MKPSEMRNLQ ATDFAKEIDA RKKELMELRF QAAAGQLAQP HRVRQLRREV DATA SEQUENCE AQLNTVKAEL ARKGEQ 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.269 176.300 -0.052 0.000 1.140 1 M CA 0.000 55.267 55.300 -0.055 0.000 0.988 1 M CB 0.000 32.582 32.600 -0.031 0.000 1.302 2 K N -1.110 119.272 120.400 -0.030 0.000 2.191 2 K HA 0.323 4.643 4.320 -0.000 0.000 0.154 2 K C -2.494 174.112 176.600 0.010 0.000 1.928 2 K CA 0.052 56.329 56.287 -0.016 0.000 1.002 2 K CB -0.140 32.352 32.500 -0.014 0.000 1.876 2 K HN 0.394 nan 8.250 nan 0.000 0.477 3 P HA 0.399 nan 4.420 nan 0.000 0.300 3 P C 0.767 178.098 177.300 0.053 0.000 1.336 3 P CA 0.009 63.128 63.100 0.031 0.000 0.824 3 P CB 0.460 32.174 31.700 0.022 0.000 2.091 4 S N -0.722 115.006 115.700 0.046 0.000 2.387 4 S HA 0.001 4.471 4.470 -0.000 0.000 0.221 4 S C 1.404 176.044 174.600 0.065 0.000 1.041 4 S CA 0.641 58.873 58.200 0.053 0.000 0.959 4 S CB -0.714 62.506 63.200 0.033 0.000 0.843 4 S HN 0.352 nan 8.310 nan 0.000 0.488 5 E N 0.796 121.026 120.200 0.050 0.000 2.520 5 E HA -0.055 4.295 4.350 -0.000 0.000 0.201 5 E C 1.278 177.921 176.600 0.071 0.000 1.122 5 E CA 0.192 56.622 56.400 0.051 0.000 0.896 5 E CB -0.123 29.596 29.700 0.032 0.000 0.891 5 E HN 0.365 nan 8.360 nan 0.000 0.533 6 M N 0.568 120.227 119.600 0.097 0.000 2.544 6 M HA -0.000 4.480 4.480 -0.000 0.000 0.251 6 M C 1.748 178.253 176.300 0.342 0.000 1.189 6 M CA 1.415 56.789 55.300 0.123 0.000 1.218 6 M CB 0.181 32.834 32.600 0.088 0.000 1.259 6 M HN -0.115 nan 8.290 nan 0.000 0.495 7 R N -0.049 120.636 120.500 0.309 0.000 2.189 7 R HA 0.087 4.427 4.340 -0.000 0.000 0.218 7 R C 1.340 177.698 176.300 0.096 0.000 1.074 7 R CA 1.558 57.800 56.100 0.236 0.000 0.991 7 R CB -2.366 27.981 30.300 0.079 0.000 0.883 7 R HN 0.557 nan 8.270 nan 0.000 0.457 8 N N 0.289 119.051 118.700 0.103 0.000 2.809 8 N HA -0.088 4.652 4.740 -0.000 0.000 0.204 8 N C -0.759 174.781 175.510 0.049 0.000 1.297 8 N CA 0.716 53.800 53.050 0.056 0.000 0.977 8 N CB -0.025 38.495 38.487 0.054 0.000 1.050 8 N HN 0.389 nan 8.380 nan 0.000 0.450 9 L N -0.588 120.670 121.223 0.058 0.000 2.409 9 L HA 0.267 4.607 4.340 -0.000 0.000 0.255 9 L C -0.435 176.421 176.870 -0.023 0.000 1.027 9 L CA -1.272 53.594 54.840 0.044 0.000 0.834 9 L CB 1.787 43.911 42.059 0.107 0.000 1.426 9 L HN 0.133 nan 8.230 nan 0.000 0.411 10 Q N 0.996 120.791 119.800 -0.009 0.000 2.286 10 Q HA 0.069 4.409 4.340 -0.000 0.000 0.290 10 Q C 0.878 176.857 176.000 -0.035 0.000 1.049 10 Q CA 0.426 56.209 55.803 -0.033 0.000 0.923 10 Q CB 0.708 29.442 28.738 -0.007 0.000 1.183 10 Q HN 0.755 nan 8.270 nan 0.000 0.383 11 A N 3.656 126.415 122.820 -0.101 0.000 2.104 11 A HA -0.314 4.006 4.320 -0.000 0.000 0.223 11 A C 2.213 179.819 177.584 0.036 0.000 1.164 11 A CA 2.376 54.356 52.037 -0.096 0.000 0.659 11 A CB -1.230 17.711 19.000 -0.098 0.000 0.808 11 A HN 1.018 nan 8.150 nan 0.000 0.465 12 T N -2.260 112.309 114.554 0.026 0.000 2.699 12 T HA -0.240 4.110 4.350 -0.000 0.000 0.268 12 T C 1.565 176.312 174.700 0.078 0.000 1.036 12 T CA 1.832 63.958 62.100 0.042 0.000 1.147 12 T CB -0.555 68.328 68.868 0.025 0.000 0.862 12 T HN 0.506 nan 8.240 nan 0.000 0.446 13 D N -0.092 120.373 120.400 0.108 0.000 2.117 13 D HA -0.013 4.628 4.640 -0.000 0.000 0.198 13 D C 1.852 178.287 176.300 0.224 0.000 0.982 13 D CA 0.897 54.984 54.000 0.146 0.000 0.828 13 D CB -0.216 40.680 40.800 0.160 0.000 0.967 13 D HN 0.330 nan 8.370 nan 0.000 0.464 14 F N 1.875 121.821 119.950 -0.006 0.000 2.011 14 F HA -0.223 4.304 4.527 0.000 0.000 0.296 14 F C 2.599 178.394 175.800 -0.008 0.000 1.144 14 F CA 1.053 59.049 58.000 -0.006 0.000 1.185 14 F CB -1.254 37.743 39.000 -0.005 0.000 0.961 14 F HN -0.100 nan 8.300 nan 0.000 0.485 15 A N 0.194 123.125 122.820 0.185 0.000 1.869 15 A HA -0.358 3.962 4.320 -0.000 0.000 0.218 15 A C 2.317 179.926 177.584 0.041 0.000 1.203 15 A CA 2.709 54.796 52.037 0.083 0.000 0.638 15 A CB -1.219 17.820 19.000 0.066 0.000 0.831 15 A HN 0.457 nan 8.150 nan 0.000 0.450 16 K N -0.749 119.680 120.400 0.048 0.000 2.052 16 K HA -0.273 4.047 4.320 -0.000 0.000 0.215 16 K C 1.458 178.057 176.600 -0.001 0.000 1.053 16 K CA 2.037 58.338 56.287 0.023 0.000 0.934 16 K CB -0.379 32.141 32.500 0.034 0.000 0.717 16 K HN 0.374 nan 8.250 nan 0.000 0.450 17 E N 0.524 120.719 120.200 -0.008 0.000 2.463 17 E HA -0.104 4.246 4.350 -0.000 0.000 0.201 17 E C 1.851 178.402 176.600 -0.082 0.000 1.045 17 E CA 0.532 56.898 56.400 -0.058 0.000 0.872 17 E CB 0.019 29.655 29.700 -0.107 0.000 0.797 17 E HN 0.441 nan 8.360 nan 0.000 0.538 18 I N 1.140 121.674 120.570 -0.061 0.000 2.956 18 I HA -0.133 4.037 4.170 -0.000 0.000 0.233 18 I C 1.234 177.324 176.117 -0.045 0.000 1.054 18 I CA 0.597 61.860 61.300 -0.061 0.000 1.456 18 I CB -1.411 36.565 38.000 -0.040 0.000 1.297 18 I HN 0.039 nan 8.210 nan 0.000 0.448 19 D N 1.754 122.136 120.400 -0.030 0.000 2.924 19 D HA 0.103 4.743 4.640 -0.000 0.000 0.239 19 D C 0.871 177.152 176.300 -0.032 0.000 1.198 19 D CA 0.338 54.320 54.000 -0.029 0.000 0.958 19 D CB 0.249 41.038 40.800 -0.019 0.000 1.169 19 D HN 0.336 nan 8.370 nan 0.000 0.438 20 A N 0.331 123.128 122.820 -0.039 0.000 1.917 20 A HA 0.148 4.468 4.320 -0.000 0.000 0.200 20 A C 2.081 179.636 177.584 -0.049 0.000 1.671 20 A CA -0.208 51.806 52.037 -0.039 0.000 1.034 20 A CB 0.396 19.375 19.000 -0.035 0.000 1.057 20 A HN 0.065 nan 8.150 nan 0.000 0.507 21 R N 0.859 121.326 120.500 -0.054 0.000 2.161 21 R HA 0.194 4.534 4.340 -0.000 0.000 0.213 21 R C 1.573 177.836 176.300 -0.063 0.000 1.055 21 R CA 0.980 57.045 56.100 -0.059 0.000 0.996 21 R CB -0.317 29.947 30.300 -0.061 0.000 0.901 21 R HN 0.486 nan 8.270 nan 0.000 0.456 22 K N 0.299 120.663 120.400 -0.059 0.000 2.362 22 K HA -0.059 4.261 4.320 -0.000 0.000 0.200 22 K C 1.509 178.061 176.600 -0.079 0.000 1.046 22 K CA 0.611 56.861 56.287 -0.062 0.000 0.952 22 K CB 0.124 32.594 32.500 -0.051 0.000 0.753 22 K HN -0.043 nan 8.250 nan 0.000 0.466 23 K N 1.596 121.950 120.400 -0.076 0.000 2.487 23 K HA -0.098 4.222 4.320 -0.000 0.000 0.192 23 K C 1.209 177.745 176.600 -0.106 0.000 1.027 23 K CA 0.876 57.108 56.287 -0.091 0.000 1.054 23 K CB 0.394 32.853 32.500 -0.069 0.000 0.824 23 K HN 0.211 nan 8.250 nan 0.000 0.510 24 E N -0.289 119.854 120.200 -0.094 0.000 2.192 24 E HA -0.058 4.292 4.350 -0.000 0.000 0.196 24 E C 1.788 178.328 176.600 -0.099 0.000 0.922 24 E CA -0.096 56.249 56.400 -0.091 0.000 0.924 24 E CB -0.075 29.582 29.700 -0.071 0.000 0.911 24 E HN 0.067 nan 8.360 nan 0.000 0.478 25 L N 1.680 122.852 121.223 -0.085 0.000 2.123 25 L HA -0.254 4.086 4.340 -0.000 0.000 0.217 25 L C 2.280 179.097 176.870 -0.090 0.000 1.081 25 L CA 2.007 56.803 54.840 -0.074 0.000 0.772 25 L CB -0.463 41.559 42.059 -0.062 0.000 0.890 25 L HN 0.406 nan 8.230 nan 0.000 0.437 26 M N -1.747 117.769 119.600 -0.139 0.000 2.160 26 M HA -0.119 4.361 4.480 -0.000 0.000 0.264 26 M C 1.852 177.917 176.300 -0.392 0.000 1.073 26 M CA 1.448 56.609 55.300 -0.231 0.000 1.142 26 M CB -0.223 32.213 32.600 -0.272 0.000 1.358 26 M HN 0.224 nan 8.290 nan 0.000 0.422 27 E N 0.525 120.513 120.200 -0.354 0.000 2.409 27 E HA -0.122 4.228 4.350 -0.000 0.000 0.198 27 E C 1.924 178.472 176.600 -0.086 0.000 1.024 27 E CA 0.494 56.695 56.400 -0.331 0.000 0.861 27 E CB 0.052 29.638 29.700 -0.190 0.000 0.788 27 E HN 0.429 nan 8.360 nan 0.000 0.521 28 L N 0.302 121.484 121.223 -0.069 0.000 2.071 28 L HA -0.045 4.295 4.340 -0.000 0.000 0.201 28 L C 2.359 179.266 176.870 0.061 0.000 1.076 28 L CA 1.157 55.995 54.840 -0.004 0.000 0.755 28 L CB -0.761 41.278 42.059 -0.033 0.000 0.915 28 L HN 0.042 nan 8.230 nan 0.000 0.445 29 R N -1.107 119.429 120.500 0.060 0.000 2.397 29 R HA -0.174 4.166 4.340 -0.000 0.000 0.213 29 R C 1.989 178.463 176.300 0.290 0.000 1.102 29 R CA 0.945 57.120 56.100 0.126 0.000 1.040 29 R CB -0.106 30.252 30.300 0.097 0.000 0.844 29 R HN 0.283 nan 8.270 nan 0.000 0.478 30 F N -0.695 119.249 119.950 -0.011 0.000 2.243 30 F HA -0.020 4.507 4.527 -0.000 0.000 0.287 30 F C 2.442 178.237 175.800 -0.008 0.000 1.067 30 F CA 0.037 58.032 58.000 -0.009 0.000 1.304 30 F CB 0.036 39.031 39.000 -0.009 0.000 1.087 30 F HN 0.043 nan 8.300 nan 0.000 0.513 31 Q N 0.634 120.556 119.800 0.202 0.000 2.152 31 Q HA -0.255 4.085 4.340 -0.000 0.000 0.206 31 Q C 2.240 178.280 176.000 0.067 0.000 0.985 31 Q CA 1.329 57.191 55.803 0.098 0.000 0.863 31 Q CB -0.359 28.418 28.738 0.065 0.000 0.904 31 Q HN 0.454 nan 8.270 nan 0.000 0.422 32 A N 1.502 124.370 122.820 0.080 0.000 1.862 32 A HA -0.200 4.120 4.320 -0.000 0.000 0.214 32 A C 2.108 179.709 177.584 0.028 0.000 1.228 32 A CA 1.876 53.945 52.037 0.053 0.000 0.665 32 A CB -1.277 17.762 19.000 0.065 0.000 0.845 32 A HN 0.453 nan 8.150 nan 0.000 0.459 33 A N -1.226 121.604 122.820 0.016 0.000 2.265 33 A HA 0.316 4.636 4.320 -0.000 0.000 0.203 33 A C 1.638 179.191 177.584 -0.052 0.000 1.285 33 A CA 1.727 53.744 52.037 -0.033 0.000 0.839 33 A CB -0.908 18.045 19.000 -0.078 0.000 0.758 33 A HN 1.321 nan 8.150 nan 0.000 0.502 34 A N -2.999 119.808 122.820 -0.021 0.000 2.141 34 A HA 0.486 4.806 4.320 -0.000 0.000 0.201 34 A C 1.887 179.468 177.584 -0.005 0.000 1.344 34 A CA 1.001 53.025 52.037 -0.021 0.000 0.971 34 A CB -0.167 18.830 19.000 -0.004 0.000 1.035 34 A HN 1.775 nan 8.150 nan 0.000 0.480 35 G N -0.269 108.534 108.800 0.005 0.000 2.454 35 G HA2 -0.421 3.539 3.960 -0.000 0.000 0.225 35 G HA3 -0.421 3.539 3.960 -0.000 0.000 0.225 35 G C 1.125 176.033 174.900 0.013 0.000 1.138 35 G CA 1.095 46.199 45.100 0.008 0.000 0.667 35 G HN 0.655 nan 8.290 nan 0.000 0.512 36 Q N 0.888 120.696 119.800 0.014 0.000 2.458 36 Q HA 0.101 4.441 4.340 -0.000 0.000 0.215 36 Q C 1.295 177.307 176.000 0.021 0.000 0.989 36 Q CA 0.827 56.640 55.803 0.017 0.000 0.895 36 Q CB -0.326 28.423 28.738 0.018 0.000 0.934 36 Q HN 0.682 nan 8.270 nan 0.000 0.475 37 L N 0.133 121.370 121.223 0.024 0.000 2.410 37 L HA 0.234 4.574 4.340 -0.000 0.000 0.273 37 L C 0.195 177.079 176.870 0.023 0.000 1.144 37 L CA 0.513 55.367 54.840 0.023 0.000 0.863 37 L CB 0.537 42.612 42.059 0.026 0.000 1.140 37 L HN 0.210 nan 8.230 nan 0.000 0.463 38 A N 4.637 127.472 122.820 0.025 0.000 2.508 38 A HA 0.190 4.510 4.320 -0.000 0.000 0.250 38 A C 0.480 178.098 177.584 0.057 0.000 1.208 38 A CA -0.240 51.820 52.037 0.037 0.000 0.960 38 A CB 0.337 19.358 19.000 0.035 0.000 1.099 38 A HN 0.774 nan 8.150 nan 0.000 0.542 39 Q N 0.627 120.443 119.800 0.027 0.000 2.571 39 Q HA 0.202 4.542 4.340 -0.000 0.000 0.222 39 Q C -2.068 173.921 176.000 -0.019 0.000 1.167 39 Q CA -1.736 54.058 55.803 -0.015 0.000 0.966 39 Q CB 0.970 29.636 28.738 -0.121 0.000 1.274 39 Q HN 0.257 nan 8.270 nan 0.000 0.552 40 P HA -0.158 nan 4.420 nan 0.000 0.219 40 P C 0.986 178.354 177.300 0.113 0.000 1.154 40 P CA 1.027 64.191 63.100 0.107 0.000 0.826 40 P CB 0.205 31.980 31.700 0.126 0.000 0.795 41 H N -0.658 118.412 119.070 -0.000 0.000 2.372 41 H HA 0.117 4.673 4.556 0.000 0.000 0.301 41 H C 1.808 177.133 175.328 -0.005 0.000 1.065 41 H CA 0.941 56.988 56.048 -0.003 0.000 1.364 41 H CB -1.000 28.760 29.762 -0.003 0.000 1.406 41 H HN -0.097 nan 8.280 nan 0.000 0.521 42 R N 1.639 121.776 120.500 -0.604 0.000 2.371 42 R HA -0.059 4.281 4.340 -0.000 0.000 0.226 42 R C 1.673 177.872 176.300 -0.168 0.000 1.132 42 R CA 0.711 56.577 56.100 -0.391 0.000 1.027 42 R CB -0.652 29.390 30.300 -0.431 0.000 0.848 42 R HN 0.289 nan 8.270 nan 0.000 0.479 43 V N -0.412 119.438 119.914 -0.107 0.000 2.284 43 V HA -0.117 4.003 4.120 -0.000 0.000 0.236 43 V C 2.072 178.147 176.094 -0.032 0.000 1.044 43 V CA 1.696 63.965 62.300 -0.052 0.000 1.019 43 V CB -0.443 31.368 31.823 -0.021 0.000 0.657 43 V HN 0.278 nan 8.190 nan 0.000 0.465 44 R N 0.192 120.686 120.500 -0.009 0.000 2.117 44 R HA -0.237 4.103 4.340 -0.000 0.000 0.243 44 R C 2.359 178.655 176.300 -0.007 0.000 1.143 44 R CA 1.753 57.853 56.100 -0.000 0.000 0.968 44 R CB -0.528 29.782 30.300 0.017 0.000 0.863 44 R HN 0.611 nan 8.270 nan 0.000 0.444 45 Q N 1.368 121.163 119.800 -0.009 0.000 1.998 45 Q HA -0.218 4.122 4.340 -0.000 0.000 0.209 45 Q C 2.143 178.126 176.000 -0.028 0.000 1.002 45 Q CA 1.927 57.722 55.803 -0.013 0.000 0.858 45 Q CB -0.158 28.564 28.738 -0.026 0.000 0.932 45 Q HN 0.400 nan 8.270 nan 0.000 0.416 46 L N 0.268 121.465 121.223 -0.045 0.000 2.131 46 L HA -0.163 4.177 4.340 -0.000 0.000 0.210 46 L C 2.534 179.379 176.870 -0.042 0.000 1.092 46 L CA 0.768 55.579 54.840 -0.048 0.000 0.759 46 L CB -0.608 41.417 42.059 -0.057 0.000 0.903 46 L HN 0.169 nan 8.230 nan 0.000 0.435 47 R N 0.358 120.838 120.500 -0.034 0.000 2.293 47 R HA -0.127 4.213 4.340 -0.000 0.000 0.219 47 R C 2.151 178.436 176.300 -0.025 0.000 1.091 47 R CA 0.947 57.031 56.100 -0.027 0.000 1.004 47 R CB -0.442 29.847 30.300 -0.019 0.000 0.865 47 R HN 0.498 nan 8.270 nan 0.000 0.469 48 R N 0.484 120.969 120.500 -0.025 0.000 2.225 48 R HA 0.060 4.400 4.340 -0.000 0.000 0.194 48 R C 1.422 177.701 176.300 -0.035 0.000 0.949 48 R CA 0.172 56.258 56.100 -0.024 0.000 1.088 48 R CB 0.162 30.453 30.300 -0.015 0.000 1.106 48 R HN 0.041 nan 8.270 nan 0.000 0.566 49 E N 0.844 121.020 120.200 -0.040 0.000 2.501 49 E HA -0.081 4.269 4.350 -0.000 0.000 0.203 49 E C 0.818 177.374 176.600 -0.074 0.000 1.072 49 E CA 0.705 57.072 56.400 -0.054 0.000 0.885 49 E CB 0.346 30.014 29.700 -0.052 0.000 0.813 49 E HN 0.233 nan 8.360 nan 0.000 0.556 50 V N -0.744 119.132 119.914 -0.063 0.000 3.455 50 V HA 0.099 4.219 4.120 -0.000 0.000 0.250 50 V C 2.017 178.075 176.094 -0.060 0.000 1.230 50 V CA 0.825 63.082 62.300 -0.071 0.000 1.105 50 V CB 0.314 32.103 31.823 -0.057 0.000 0.850 50 V HN 0.266 nan 8.190 nan 0.000 0.461 51 A N 0.566 123.360 122.820 -0.043 0.000 1.841 51 A HA -0.322 3.998 4.320 -0.000 0.000 0.216 51 A C 2.125 179.688 177.584 -0.035 0.000 1.199 51 A CA 2.433 54.452 52.037 -0.030 0.000 0.621 51 A CB -0.635 18.352 19.000 -0.021 0.000 0.835 51 A HN 0.581 nan 8.150 nan 0.000 0.445 52 Q N -0.590 119.186 119.800 -0.041 0.000 2.077 52 Q HA -0.097 4.243 4.340 -0.000 0.000 0.206 52 Q C 1.847 177.799 176.000 -0.079 0.000 0.989 52 Q CA 1.371 57.148 55.803 -0.044 0.000 0.853 52 Q CB -0.391 28.320 28.738 -0.044 0.000 0.907 52 Q HN 0.625 nan 8.270 nan 0.000 0.418 53 L N 0.913 122.054 121.223 -0.136 0.000 2.814 53 L HA -0.180 4.160 4.340 -0.000 0.000 0.248 53 L C 0.517 177.282 176.870 -0.176 0.000 1.169 53 L CA 0.383 55.068 54.840 -0.258 0.000 0.872 53 L CB -0.075 41.829 42.059 -0.259 0.000 1.029 53 L HN 0.305 nan 8.230 nan 0.000 0.452 54 N N -2.481 116.179 118.700 -0.066 0.000 2.804 54 N HA -0.005 4.735 4.740 -0.000 0.000 0.250 54 N C 1.537 177.069 175.510 0.037 0.000 1.024 54 N CA 0.974 54.023 53.050 -0.001 0.000 0.995 54 N CB -0.038 38.444 38.487 -0.007 0.000 1.690 54 N HN -0.100 nan 8.380 nan 0.000 0.515 55 T N 1.140 115.706 114.554 0.020 0.000 2.665 55 T HA -0.109 4.241 4.350 -0.000 0.000 0.268 55 T C 1.954 176.690 174.700 0.060 0.000 1.035 55 T CA 1.307 63.426 62.100 0.032 0.000 1.151 55 T CB -0.504 68.376 68.868 0.018 0.000 0.862 55 T HN -0.077 nan 8.240 nan 0.000 0.438 56 V N 1.873 121.828 119.914 0.069 0.000 2.215 56 V HA -0.270 3.850 4.120 -0.000 0.000 0.246 56 V C 2.498 178.723 176.094 0.219 0.000 1.047 56 V CA 2.149 64.528 62.300 0.131 0.000 0.999 56 V CB -0.613 31.288 31.823 0.129 0.000 0.635 56 V HN 0.468 nan 8.190 nan 0.000 0.450 57 K N -0.016 120.620 120.400 0.394 0.000 2.366 57 K HA -0.219 4.101 4.320 -0.000 0.000 0.202 57 K C 1.952 178.640 176.600 0.146 0.000 1.045 57 K CA 1.419 57.934 56.287 0.380 0.000 0.934 57 K CB -0.259 32.570 32.500 0.549 0.000 0.746 57 K HN 0.490 nan 8.250 nan 0.000 0.470 58 A N 1.357 124.245 122.820 0.113 0.000 1.872 58 A HA -0.166 4.154 4.320 -0.000 0.000 0.214 58 A C 1.744 179.355 177.584 0.044 0.000 1.187 58 A CA 1.477 53.552 52.037 0.062 0.000 0.614 58 A CB -0.384 18.645 19.000 0.048 0.000 0.826 58 A HN 0.517 nan 8.150 nan 0.000 0.442 59 E N 0.570 120.801 120.200 0.050 0.000 2.033 59 E HA -0.234 4.116 4.350 -0.000 0.000 0.199 59 E C 1.901 178.512 176.600 0.018 0.000 1.011 59 E CA 1.535 57.955 56.400 0.034 0.000 0.815 59 E CB -0.625 29.100 29.700 0.041 0.000 0.755 59 E HN 0.612 nan 8.360 nan 0.000 0.451 60 L N 1.061 122.292 121.223 0.013 0.000 1.965 60 L HA -0.351 3.989 4.340 -0.000 0.000 0.226 60 L C 2.728 179.584 176.870 -0.022 0.000 1.083 60 L CA 1.486 56.313 54.840 -0.022 0.000 0.790 60 L CB -1.129 40.888 42.059 -0.071 0.000 0.898 60 L HN 0.219 nan 8.230 nan 0.000 0.439 61 A N 0.145 122.953 122.820 -0.019 0.000 1.923 61 A HA -0.314 4.006 4.320 -0.000 0.000 0.222 61 A C 2.348 179.926 177.584 -0.009 0.000 1.258 61 A CA 2.688 54.716 52.037 -0.015 0.000 0.670 61 A CB -0.819 18.179 19.000 -0.003 0.000 0.834 61 A HN 0.466 nan 8.150 nan 0.000 0.470 62 R N -0.417 120.082 120.500 -0.002 0.000 2.096 62 R HA -0.071 4.269 4.340 -0.000 0.000 0.229 62 R C 0.115 176.412 176.300 -0.005 0.000 1.134 62 R CA 1.081 57.180 56.100 -0.001 0.000 0.917 62 R CB -0.612 29.690 30.300 0.004 0.000 0.832 62 R HN 0.236 nan 8.270 nan 0.000 0.430 63 K N 1.613 122.010 120.400 -0.005 0.000 2.163 63 K HA 0.118 4.438 4.320 -0.000 0.000 0.267 63 K C 0.096 176.688 176.600 -0.013 0.000 1.098 63 K CA 0.667 56.950 56.287 -0.007 0.000 1.062 63 K CB -0.296 32.200 32.500 -0.005 0.000 1.033 63 K HN 0.658 nan 8.250 nan 0.000 0.396 64 G N 1.872 110.664 108.800 -0.012 0.000 3.084 64 G HA2 -0.022 3.938 3.960 -0.000 0.000 0.543 64 G HA3 -0.022 3.938 3.960 -0.000 0.000 0.543 64 G C 0.015 174.906 174.900 -0.014 0.000 1.239 64 G CA -0.188 44.903 45.100 -0.016 0.000 1.190 64 G HN 0.416 nan 8.290 nan 0.000 0.549 65 E N 0.492 120.685 120.200 -0.011 0.000 4.174 65 E HA -0.290 4.060 4.350 -0.000 0.000 0.374 65 E C 0.723 177.318 176.600 -0.007 0.000 0.582 65 E CA 2.248 58.642 56.400 -0.009 0.000 1.359 65 E CB -1.193 28.500 29.700 -0.011 0.000 1.820 65 E HN 1.826 nan 8.360 nan 0.000 0.388 66 Q N 0.000 119.796 119.800 -0.007 0.000 2.315 66 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 66 Q CA 0.000 55.800 55.803 -0.005 0.000 1.022 66 Q CB 0.000 28.736 28.738 -0.004 0.000 1.108 66 Q HN 0.000 nan 8.270 nan 0.000 0.481