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 2pl6_1_G DATA FIRST_RESID 1 DATA SEQUENCE AVcPTGLFSN PLccATNVLD LIGVDcKTPT IAVDTGAIFQ AHcASKGSKP DATA SEQUENCE LccVAPVADQ ALLcQKAIGT F 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 A HA 0.000 nan 4.320 nan 0.000 0.000 1 A C 0.000 177.573 177.584 -0.019 0.000 0.000 1 A CA 0.000 52.021 52.037 -0.027 0.000 0.000 1 A CB 0.000 18.972 19.000 -0.046 0.000 0.000 2 V N -2.898 116.989 119.914 -0.045 0.000 2.922 2 V HA 0.284 4.404 4.120 0.000 0.000 0.242 2 V C 0.783 176.884 176.094 0.011 0.000 1.094 2 V CA 0.719 63.013 62.300 -0.009 0.000 1.106 2 V CB -0.388 31.407 31.823 -0.046 0.000 0.799 2 V HN 0.888 nan 8.190 nan 0.000 0.474 3 c N 4.097 122.676 118.600 -0.034 0.000 2.295 3 c HA 0.654 5.224 4.570 0.000 0.000 0.331 3 c C -1.622 172.486 174.090 0.029 0.000 1.280 3 c CA -1.189 55.149 56.329 0.015 0.000 1.746 3 c CB 0.790 43.294 42.510 -0.010 0.000 2.328 3 c HN 0.518 nan 8.230 nan 0.000 0.521 4 P HA 0.148 nan 4.420 nan 0.000 0.272 4 P C -0.213 177.122 177.300 0.059 0.000 1.248 4 P CA 0.260 63.396 63.100 0.060 0.000 0.799 4 P CB 0.310 32.060 31.700 0.084 0.000 0.997 5 T N -3.639 110.943 114.554 0.047 0.000 2.907 5 T HA 0.607 4.957 4.350 0.000 0.000 0.284 5 T C 0.619 175.342 174.700 0.038 0.000 1.004 5 T CA 0.213 62.333 62.100 0.032 0.000 1.063 5 T CB 1.026 69.904 68.868 0.017 0.000 0.992 5 T HN 0.899 nan 8.240 nan 0.000 0.483 6 G N 1.502 110.312 108.800 0.016 0.000 2.545 6 G HA2 -0.122 3.838 3.960 0.000 0.000 0.211 6 G HA3 -0.122 3.838 3.960 0.000 0.000 0.211 6 G C 0.249 175.120 174.900 -0.048 0.000 1.167 6 G CA -0.042 45.055 45.100 -0.005 0.000 1.151 6 G HN 1.035 nan 8.290 nan 0.000 0.581 7 L N 0.544 121.705 121.223 -0.104 0.000 1.944 7 L HA 0.262 4.602 4.340 0.000 0.000 0.218 7 L C 1.397 178.033 176.870 -0.389 0.000 1.075 7 L CA 2.340 56.978 54.840 -0.337 0.000 0.767 7 L CB -0.838 40.881 42.059 -0.567 0.000 0.890 7 L HN 0.429 nan 8.230 nan 0.000 0.434 8 F N -0.326 119.634 119.950 0.015 0.000 2.351 8 F HA 0.306 4.833 4.527 0.001 0.000 0.362 8 F C 1.032 176.842 175.800 0.016 0.000 1.131 8 F CA 0.171 58.183 58.000 0.021 0.000 1.187 8 F CB 0.076 39.095 39.000 0.031 0.000 1.434 8 F HN 0.121 nan 8.300 nan 0.000 0.553 9 S N -0.154 115.619 115.700 0.123 0.000 2.733 9 S HA 0.230 4.700 4.470 0.000 0.000 0.247 9 S C -0.081 174.541 174.600 0.035 0.000 1.043 9 S CA -0.551 57.690 58.200 0.069 0.000 1.066 9 S CB -0.119 63.099 63.200 0.029 0.000 1.045 9 S HN 0.377 nan 8.310 nan 0.000 0.586 10 N N 4.313 123.047 118.700 0.056 0.000 2.444 10 N HA 0.376 5.116 4.740 0.000 0.000 0.262 10 N C -3.134 172.405 175.510 0.049 0.000 0.974 10 N CA -1.183 51.886 53.050 0.031 0.000 0.933 10 N CB 1.775 40.284 38.487 0.036 0.000 1.137 10 N HN 0.284 nan 8.380 nan 0.000 0.498 11 P HA 0.284 nan 4.420 nan 0.000 0.282 11 P C -0.674 176.714 177.300 0.148 0.000 1.274 11 P CA -0.081 62.976 63.100 -0.071 0.000 0.770 11 P CB 1.056 32.408 31.700 -0.581 0.000 0.867 12 L N 3.386 124.842 121.223 0.389 0.000 2.393 12 L HA 0.498 4.838 4.340 0.000 0.000 0.260 12 L C -0.378 176.643 176.870 0.253 0.000 1.002 12 L CA -0.918 54.089 54.840 0.278 0.000 0.818 12 L CB 2.480 44.633 42.059 0.156 0.000 1.369 12 L HN 0.312 nan 8.230 nan 0.000 0.412 13 c N 1.425 120.105 118.600 0.133 0.000 2.239 13 c HA 0.605 5.175 4.570 0.000 0.000 0.323 13 c C 0.119 174.200 174.090 -0.014 0.000 1.205 13 c CA -0.835 55.492 56.329 -0.005 0.000 1.584 13 c CB -0.500 41.981 42.510 -0.049 0.000 2.201 13 c HN 0.719 nan 8.230 nan 0.000 0.475 14 c N 1.551 120.131 118.600 -0.032 0.000 2.667 14 c HA 0.708 5.278 4.570 0.000 0.000 0.323 14 c C 1.714 175.790 174.090 -0.024 0.000 1.214 14 c CA -0.540 55.781 56.329 -0.013 0.000 1.721 14 c CB 1.041 43.557 42.510 0.011 0.000 2.275 14 c HN 0.976 nan 8.230 nan 0.000 0.491 15 A N 0.510 123.325 122.820 -0.008 0.000 1.972 15 A HA 0.270 4.590 4.320 0.000 0.000 0.219 15 A C 0.982 178.571 177.584 0.009 0.000 1.169 15 A CA 2.293 54.328 52.037 -0.004 0.000 0.635 15 A CB -0.231 18.770 19.000 0.002 0.000 0.810 15 A HN 1.024 nan 8.150 nan 0.000 0.446 16 T N -2.761 111.802 114.554 0.014 0.000 2.717 16 T HA 0.310 4.660 4.350 0.000 0.000 0.315 16 T C -2.253 172.464 174.700 0.028 0.000 1.746 16 T CA -0.595 61.522 62.100 0.028 0.000 1.001 16 T CB 0.830 69.716 68.868 0.029 0.000 1.673 16 T HN 0.131 nan 8.240 nan 0.000 0.498 17 N N 2.072 120.793 118.700 0.034 0.000 2.816 17 N HA 0.434 5.174 4.740 0.000 0.000 0.236 17 N C -0.487 175.039 175.510 0.026 0.000 1.076 17 N CA -0.290 52.779 53.050 0.031 0.000 0.902 17 N CB 0.606 39.110 38.487 0.029 0.000 1.149 17 N HN 0.500 nan 8.380 nan 0.000 0.506 18 V N 4.951 124.880 119.914 0.025 0.000 2.625 18 V HA -0.099 4.021 4.120 0.000 0.000 0.305 18 V C 1.531 177.636 176.094 0.019 0.000 1.055 18 V CA 0.449 62.761 62.300 0.020 0.000 1.209 18 V CB -0.399 31.436 31.823 0.020 0.000 0.877 18 V HN 0.764 nan 8.190 nan 0.000 0.489 19 L N 3.550 124.780 121.223 0.012 0.000 4.491 19 L HA -0.287 4.053 4.340 0.000 0.000 0.433 19 L C 0.801 177.677 176.870 0.009 0.000 1.135 19 L CA 0.840 55.685 54.840 0.009 0.000 0.971 19 L CB -1.524 40.543 42.059 0.013 0.000 1.949 19 L HN 0.915 nan 8.230 nan 0.000 0.953 20 D N -1.564 118.842 120.400 0.010 0.000 2.947 20 D HA -0.188 4.452 4.640 0.000 0.000 0.224 20 D C 0.699 177.003 176.300 0.006 0.000 1.132 20 D CA 1.400 55.402 54.000 0.003 0.000 0.801 20 D CB -1.203 39.591 40.800 -0.010 0.000 1.097 20 D HN 0.567 nan 8.370 nan 0.000 0.431 21 L N -1.613 119.628 121.223 0.031 0.000 2.885 21 L HA 0.186 4.526 4.340 0.000 0.000 0.263 21 L C 0.450 177.371 176.870 0.085 0.000 1.033 21 L CA -0.077 54.801 54.840 0.064 0.000 1.051 21 L CB 0.474 42.572 42.059 0.065 0.000 1.860 21 L HN -0.086 nan 8.230 nan 0.000 0.544 22 I N 2.059 122.665 120.570 0.060 0.000 2.328 22 I HA 0.347 4.517 4.170 0.000 0.000 0.287 22 I C 0.565 176.713 176.117 0.051 0.000 1.012 22 I CA -0.228 61.107 61.300 0.058 0.000 1.195 22 I CB 0.736 38.761 38.000 0.042 0.000 1.350 22 I HN -0.021 nan 8.210 nan 0.000 0.464 23 G N 6.295 115.132 108.800 0.062 0.000 2.354 23 G HA2 0.409 4.369 3.960 0.000 0.000 0.266 23 G HA3 0.409 4.369 3.960 0.000 0.000 0.266 23 G C -0.169 174.755 174.900 0.040 0.000 1.242 23 G CA -0.130 45.001 45.100 0.052 0.000 0.923 23 G HN 0.367 nan 8.290 nan 0.000 0.476 24 V N 3.432 123.364 119.914 0.030 0.000 2.532 24 V HA 0.259 4.379 4.120 0.000 0.000 0.295 24 V C 0.265 176.370 176.094 0.018 0.000 1.041 24 V CA -0.612 61.702 62.300 0.023 0.000 0.926 24 V CB 1.644 33.478 31.823 0.018 0.000 0.992 24 V HN 0.860 nan 8.190 nan 0.000 0.457 25 D N 1.630 122.040 120.400 0.016 0.000 2.704 25 D HA -0.179 4.461 4.640 0.000 0.000 0.232 25 D C 0.091 176.400 176.300 0.014 0.000 1.183 25 D CA 0.495 54.502 54.000 0.012 0.000 0.647 25 D CB -0.663 40.141 40.800 0.007 0.000 1.013 25 D HN 0.616 nan 8.370 nan 0.000 0.415 26 c N 0.890 119.504 118.600 0.023 0.000 2.536 26 c HA 0.405 4.975 4.570 0.000 0.000 0.396 26 c C 1.079 175.188 174.090 0.032 0.000 1.279 26 c CA -0.381 55.967 56.329 0.031 0.000 2.148 26 c CB 0.657 43.195 42.510 0.047 0.000 2.584 26 c HN 0.158 nan 8.230 nan 0.000 0.579 27 K N 0.880 121.301 120.400 0.036 0.000 2.426 27 K HA 0.454 4.774 4.320 0.000 0.000 0.251 27 K C -0.416 176.224 176.600 0.067 0.000 0.941 27 K CA -0.358 55.953 56.287 0.040 0.000 0.808 27 K CB 1.934 34.447 32.500 0.022 0.000 1.265 27 K HN 0.647 nan 8.250 nan 0.000 0.432 28 T N 2.328 116.923 114.554 0.068 0.000 2.897 28 T HA 0.277 4.627 4.350 0.000 0.000 0.294 28 T C -2.286 172.488 174.700 0.123 0.000 1.004 28 T CA -1.535 60.616 62.100 0.085 0.000 1.106 28 T CB 0.509 69.410 68.868 0.056 0.000 0.949 28 T HN 0.201 nan 8.240 nan 0.000 0.520 29 P HA 0.106 nan 4.420 nan 0.000 0.269 29 P C 0.349 177.783 177.300 0.224 0.000 1.211 29 P CA 0.028 63.311 63.100 0.304 0.000 0.781 29 P CB 0.331 32.163 31.700 0.220 0.000 0.877 30 T N -1.930 112.818 114.554 0.323 0.000 3.182 30 T HA 0.480 4.830 4.350 0.000 0.000 0.277 30 T C 0.580 175.255 174.700 -0.042 0.000 1.013 30 T CA -0.209 61.966 62.100 0.125 0.000 0.900 30 T CB -0.966 68.010 68.868 0.179 0.000 1.098 30 T HN 0.440 nan 8.240 nan 0.000 0.543 31 I N -3.178 117.275 120.570 -0.195 0.000 3.627 31 I HA 0.919 5.089 4.170 0.000 0.000 0.303 31 I C -1.628 174.381 176.117 -0.180 0.000 1.209 31 I CA -2.119 59.041 61.300 -0.235 0.000 1.132 31 I CB 1.148 38.913 38.000 -0.391 0.000 1.290 31 I HN -0.064 nan 8.210 nan 0.000 0.437 32 A N 1.588 124.309 122.820 -0.165 0.000 2.318 32 A HA 0.728 5.048 4.320 0.000 0.000 0.317 32 A C -0.632 176.884 177.584 -0.112 0.000 1.159 32 A CA -0.533 51.434 52.037 -0.115 0.000 0.799 32 A CB 1.199 20.150 19.000 -0.081 0.000 1.194 32 A HN 1.070 nan 8.150 nan 0.000 0.479 33 V N 1.452 121.295 119.914 -0.118 0.000 2.347 33 V HA 0.611 4.731 4.120 0.000 0.000 0.280 33 V C -0.123 175.902 176.094 -0.116 0.000 1.021 33 V CA -0.151 62.079 62.300 -0.117 0.000 0.847 33 V CB 1.172 32.848 31.823 -0.244 0.000 0.990 33 V HN 0.872 nan 8.190 nan 0.000 0.444 34 D N 2.044 122.407 120.400 -0.063 0.000 2.514 34 D HA 0.131 4.771 4.640 0.000 0.000 0.225 34 D C 0.309 176.596 176.300 -0.021 0.000 1.159 34 D CA 0.056 54.026 54.000 -0.049 0.000 0.823 34 D CB 1.276 42.054 40.800 -0.037 0.000 1.097 34 D HN 0.564 nan 8.370 nan 0.000 0.519 35 T N -0.551 114.005 114.554 0.004 0.000 2.906 35 T HA 0.498 4.848 4.350 0.000 0.000 0.295 35 T C 1.043 175.795 174.700 0.086 0.000 1.061 35 T CA -0.274 61.846 62.100 0.033 0.000 1.000 35 T CB 2.162 71.048 68.868 0.030 0.000 1.103 35 T HN -0.014 nan 8.240 nan 0.000 0.486 36 G N 0.811 109.667 108.800 0.094 0.000 2.404 36 G HA2 -0.008 3.952 3.960 0.000 0.000 0.215 36 G HA3 -0.008 3.952 3.960 0.000 0.000 0.215 36 G C 1.742 176.714 174.900 0.120 0.000 1.174 36 G CA 0.874 46.063 45.100 0.147 0.000 0.780 36 G HN 0.848 nan 8.290 nan 0.000 0.537 37 A N 1.061 123.921 122.820 0.067 0.000 1.892 37 A HA -0.099 4.221 4.320 0.000 0.000 0.218 37 A C 2.415 180.034 177.584 0.058 0.000 1.188 37 A CA 1.682 53.743 52.037 0.040 0.000 0.631 37 A CB -0.465 18.553 19.000 0.030 0.000 0.822 37 A HN 0.404 nan 8.150 nan 0.000 0.447 38 I N -1.999 118.622 120.570 0.085 0.000 2.252 38 I HA -0.194 3.976 4.170 0.000 0.000 0.245 38 I C 2.367 178.603 176.117 0.199 0.000 1.102 38 I CA 1.338 62.700 61.300 0.105 0.000 1.385 38 I CB -0.459 37.585 38.000 0.072 0.000 1.064 38 I HN 0.393 nan 8.210 nan 0.000 0.414 39 F N 1.957 121.921 119.950 0.023 0.000 2.095 39 F HA -0.295 4.232 4.527 -0.000 0.000 0.298 39 F C 2.651 178.460 175.800 0.014 0.000 1.104 39 F CA 2.126 60.149 58.000 0.039 0.000 1.232 39 F CB -0.887 38.119 39.000 0.010 0.000 0.987 39 F HN 0.105 nan 8.300 nan 0.000 0.475 40 Q N -0.069 119.694 119.800 -0.062 0.000 2.084 40 Q HA -0.147 4.193 4.340 0.000 0.000 0.202 40 Q C 2.253 178.163 176.000 -0.150 0.000 0.978 40 Q CA 1.745 57.398 55.803 -0.250 0.000 0.844 40 Q CB -0.349 28.264 28.738 -0.208 0.000 0.898 40 Q HN 0.449 nan 8.270 nan 0.000 0.426 41 A N 0.061 122.862 122.820 -0.032 0.000 1.873 41 A HA -0.233 4.087 4.320 0.000 0.000 0.215 41 A C 1.862 179.465 177.584 0.032 0.000 1.186 41 A CA 1.732 53.767 52.037 -0.004 0.000 0.616 41 A CB -1.071 17.948 19.000 0.031 0.000 0.823 41 A HN 0.671 nan 8.150 nan 0.000 0.442 42 H N -0.417 118.654 119.070 0.003 0.000 2.352 42 H HA -0.166 4.390 4.556 -0.000 0.000 0.299 42 H C 1.940 177.266 175.328 -0.003 0.000 1.097 42 H CA 2.013 58.076 56.048 0.024 0.000 1.311 42 H CB -0.788 29.024 29.762 0.084 0.000 1.377 42 H HN 0.417 nan 8.280 nan 0.000 0.504 43 c N 0.367 118.848 118.600 -0.198 0.000 2.440 43 c HA 0.059 4.629 4.570 0.000 0.000 0.278 43 c C 3.116 177.070 174.090 -0.226 0.000 1.295 43 c CA 0.867 57.023 56.329 -0.289 0.000 1.738 43 c CB -1.353 40.959 42.510 -0.329 0.000 1.987 43 c HN 0.792 nan 8.230 nan 0.000 0.492 44 A N 1.392 124.107 122.820 -0.175 0.000 1.940 44 A HA -0.183 4.137 4.320 0.000 0.000 0.219 44 A C 2.244 179.772 177.584 -0.094 0.000 1.176 44 A CA 2.287 54.250 52.037 -0.124 0.000 0.631 44 A CB -0.885 18.058 19.000 -0.096 0.000 0.814 44 A HN 0.732 nan 8.150 nan 0.000 0.446 45 S N -0.695 114.950 115.700 -0.092 0.000 2.500 45 S HA -0.072 4.398 4.470 0.000 0.000 0.239 45 S C 1.309 175.859 174.600 -0.083 0.000 0.989 45 S CA 1.458 59.621 58.200 -0.062 0.000 0.951 45 S CB -0.222 62.963 63.200 -0.024 0.000 0.759 45 S HN 0.622 nan 8.310 nan 0.000 0.523 46 K N 0.245 120.568 120.400 -0.128 0.000 2.387 46 K HA 0.339 4.659 4.320 0.000 0.000 0.203 46 K C 1.036 177.587 176.600 -0.080 0.000 1.030 46 K CA 0.279 56.500 56.287 -0.110 0.000 1.099 46 K CB 0.363 32.768 32.500 -0.158 0.000 0.863 46 K HN 0.417 nan 8.250 nan 0.000 0.529 47 G N 1.503 110.258 108.800 -0.076 0.000 2.179 47 G HA2 -0.266 3.694 3.960 0.000 0.000 0.257 47 G HA3 -0.266 3.694 3.960 0.000 0.000 0.257 47 G C -0.060 174.804 174.900 -0.060 0.000 1.010 47 G CA 0.603 45.671 45.100 -0.054 0.000 0.736 47 G HN 0.297 nan 8.290 nan 0.000 0.513 48 S N -0.887 114.756 115.700 -0.096 0.000 2.689 48 S HA 0.734 5.204 4.470 0.000 0.000 0.306 48 S C 0.107 174.608 174.600 -0.166 0.000 1.104 48 S CA -0.906 57.233 58.200 -0.103 0.000 0.973 48 S CB 1.910 65.050 63.200 -0.100 0.000 1.121 48 S HN 0.414 nan 8.310 nan 0.000 0.523 49 K N 1.902 122.202 120.400 -0.167 0.000 2.118 49 K HA 0.458 4.778 4.320 0.000 0.000 0.254 49 K C -2.698 173.692 176.600 -0.352 0.000 0.961 49 K CA -2.181 53.940 56.287 -0.278 0.000 0.876 49 K CB 0.821 33.223 32.500 -0.163 0.000 1.077 49 K HN 0.330 nan 8.250 nan 0.000 0.440 50 P HA 0.236 nan 4.420 nan 0.000 0.292 50 P C -1.053 175.998 177.300 -0.416 0.000 1.326 50 P CA -0.127 62.424 63.100 -0.914 0.000 0.787 50 P CB 0.639 31.447 31.700 -1.487 0.000 0.903 51 L N 3.418 124.591 121.223 -0.084 0.000 2.354 51 L HA 0.558 4.898 4.340 0.000 0.000 0.264 51 L C -0.266 176.767 176.870 0.273 0.000 1.008 51 L CA -0.931 53.965 54.840 0.093 0.000 0.819 51 L CB 2.402 44.497 42.059 0.061 0.000 1.339 51 L HN 0.302 nan 8.230 nan 0.000 0.420 52 c N 1.272 119.994 118.600 0.203 0.000 2.258 52 c HA 0.536 5.106 4.570 0.000 0.000 0.321 52 c C 0.544 174.799 174.090 0.275 0.000 1.168 52 c CA -0.859 55.601 56.329 0.218 0.000 1.531 52 c CB -0.373 42.245 42.510 0.180 0.000 2.095 52 c HN 0.793 nan 8.230 nan 0.000 0.449 53 c N 1.529 120.277 118.600 0.246 0.000 2.548 53 c HA 0.510 5.080 4.570 0.000 0.000 0.412 53 c C 2.078 176.268 174.090 0.166 0.000 1.588 53 c CA -0.401 56.091 56.329 0.271 0.000 1.861 53 c CB 0.503 43.113 42.510 0.167 0.000 1.983 53 c HN 0.752 nan 8.230 nan 0.000 0.497 54 V N -1.116 118.831 119.914 0.054 0.000 2.379 54 V HA 0.507 4.627 4.120 0.000 0.000 0.243 54 V C 0.599 176.674 176.094 -0.030 0.000 1.035 54 V CA 1.207 63.463 62.300 -0.073 0.000 1.035 54 V CB -1.113 30.626 31.823 -0.139 0.000 0.673 54 V HN 1.869 nan 8.190 nan 0.000 0.457 55 A N -0.981 121.839 122.820 0.000 0.000 2.089 55 A HA 0.472 4.792 4.320 0.000 0.000 0.272 55 A C -2.965 174.623 177.584 0.007 0.000 0.835 55 A CA -0.740 51.298 52.037 0.003 0.000 0.618 55 A CB -1.481 17.511 19.000 -0.012 0.000 1.006 55 A HN 0.330 nan 8.150 nan 0.000 0.335 56 P HA 0.299 nan 4.420 nan 0.000 0.271 56 P C -0.182 177.123 177.300 0.008 0.000 1.197 56 P CA 0.443 63.552 63.100 0.014 0.000 0.777 56 P CB 0.296 32.005 31.700 0.015 0.000 0.827 57 V N -2.879 117.041 119.914 0.009 0.000 3.216 57 V HA 0.710 4.830 4.120 0.000 0.000 0.302 57 V C 0.060 176.158 176.094 0.006 0.000 1.286 57 V CA -0.610 61.693 62.300 0.005 0.000 1.048 57 V CB 1.588 33.414 31.823 0.004 0.000 1.081 57 V HN 0.468 nan 8.190 nan 0.000 0.442 58 A N -0.630 122.192 122.820 0.004 0.000 2.507 58 A HA 0.495 4.815 4.320 0.000 0.000 0.270 58 A C 0.537 178.124 177.584 0.004 0.000 1.318 58 A CA 0.345 52.385 52.037 0.004 0.000 0.924 58 A CB -0.434 18.568 19.000 0.003 0.000 1.061 58 A HN 0.885 nan 8.150 nan 0.000 0.516 59 D N -1.855 118.548 120.400 0.005 0.000 2.249 59 D HA 0.081 4.721 4.640 0.000 0.000 0.371 59 D C 0.597 176.902 176.300 0.008 0.000 1.055 59 D CA 0.368 54.371 54.000 0.005 0.000 0.897 59 D CB 0.146 40.949 40.800 0.004 0.000 1.466 59 D HN 0.454 nan 8.370 nan 0.000 0.516 60 Q N -0.514 119.291 119.800 0.009 0.000 0.631 60 Q HA -0.236 4.104 4.340 0.000 0.000 0.304 60 Q C 0.095 176.103 176.000 0.014 0.000 1.077 60 Q CA 1.615 57.426 55.803 0.013 0.000 0.406 60 Q CB -1.007 27.739 28.738 0.014 0.000 5.332 60 Q HN 0.329 nan 8.270 nan 0.000 0.348 61 A N -1.681 121.151 122.820 0.020 0.000 3.460 61 A HA 0.016 4.336 4.320 0.000 0.000 0.197 61 A C -0.208 177.397 177.584 0.035 0.000 1.294 61 A CA 0.319 52.371 52.037 0.025 0.000 1.175 61 A CB -1.080 17.933 19.000 0.022 0.000 0.869 61 A HN 1.655 nan 8.150 nan 0.000 0.422 62 L N -0.510 120.734 121.223 0.035 0.000 2.975 62 L HA -0.135 4.205 4.340 0.000 0.000 0.628 62 L C -0.598 176.319 176.870 0.079 0.000 1.006 62 L CA 0.270 55.140 54.840 0.050 0.000 1.321 62 L CB -0.312 41.779 42.059 0.052 0.000 1.705 62 L HN 1.016 nan 8.230 nan 0.000 0.822 63 L N 5.046 126.324 121.223 0.090 0.000 2.342 63 L HA 0.331 4.671 4.340 0.000 0.000 0.285 63 L C 0.270 177.335 176.870 0.325 0.000 1.095 63 L CA 0.489 55.432 54.840 0.172 0.000 0.843 63 L CB 0.619 42.745 42.059 0.112 0.000 1.201 63 L HN 0.541 nan 8.230 nan 0.000 0.445 64 c N 3.479 122.249 118.600 0.285 0.000 2.630 64 c HA 0.729 5.299 4.570 0.000 0.000 0.346 64 c C -0.128 173.981 174.090 0.033 0.000 1.245 64 c CA -0.814 55.668 56.329 0.256 0.000 1.804 64 c CB 1.784 44.377 42.510 0.138 0.000 2.279 64 c HN 0.779 nan 8.230 nan 0.000 0.498 65 Q N 1.006 120.733 119.800 -0.122 0.000 2.345 65 Q HA 0.393 4.733 4.340 0.000 0.000 0.275 65 Q C -1.211 174.716 176.000 -0.122 0.000 1.063 65 Q CA -0.472 55.137 55.803 -0.323 0.000 0.819 65 Q CB 1.409 29.644 28.738 -0.839 0.000 1.356 65 Q HN 0.815 nan 8.270 nan 0.000 0.418 66 K N 1.617 121.965 120.400 -0.086 0.000 2.379 66 K HA 0.528 4.848 4.320 0.000 0.000 0.284 66 K C -0.329 176.262 176.600 -0.015 0.000 1.044 66 K CA -0.210 56.058 56.287 -0.031 0.000 0.974 66 K CB 1.001 33.505 32.500 0.006 0.000 0.962 66 K HN 0.520 nan 8.250 nan 0.000 0.474 67 A N 4.671 127.507 122.820 0.027 0.000 2.531 67 A HA 0.103 4.423 4.320 0.000 0.000 0.236 67 A C 0.726 178.333 177.584 0.039 0.000 1.062 67 A CA -0.616 51.474 52.037 0.090 0.000 0.760 67 A CB -0.459 18.688 19.000 0.244 0.000 0.995 67 A HN 0.965 nan 8.150 nan 0.000 0.501 68 I N 0.813 121.409 120.570 0.043 0.000 2.800 68 I HA 0.452 4.622 4.170 0.000 0.000 0.309 68 I C 0.483 176.619 176.117 0.032 0.000 1.182 68 I CA 0.598 61.916 61.300 0.030 0.000 1.794 68 I CB -1.021 36.995 38.000 0.027 0.000 1.548 68 I HN 0.516 nan 8.210 nan 0.000 0.850 69 G N 3.095 111.907 108.800 0.020 0.000 2.703 69 G HA2 0.413 4.373 3.960 0.000 0.000 0.294 69 G HA3 0.413 4.373 3.960 0.000 0.000 0.294 69 G C -0.838 174.076 174.900 0.025 0.000 1.451 69 G CA -0.411 44.694 45.100 0.009 0.000 0.869 69 G HN 0.447 nan 8.290 nan 0.000 0.516 70 T N -0.649 113.933 114.554 0.047 0.000 2.801 70 T HA 0.667 5.017 4.350 0.000 0.000 0.324 70 T C -0.246 174.535 174.700 0.135 0.000 1.088 70 T CA -0.056 62.128 62.100 0.140 0.000 0.975 70 T CB 0.208 69.139 68.868 0.104 0.000 1.316 70 T HN 0.190 nan 8.240 nan 0.000 0.533 71 F N 0.000 119.930 119.950 -0.033 0.000 0.000 71 F HA 0.000 4.527 4.527 -0.001 0.000 0.000 71 F CA 0.000 57.977 58.000 -0.039 0.000 0.000 71 F CB 0.000 38.977 39.000 -0.038 0.000 0.000 71 F HN 0.000 nan 8.300 nan 0.000 0.000