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_D 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 0.000 177.595 177.584 0.018 0.000 0.000 1 A CA 0.000 52.039 52.037 0.003 0.000 0.000 1 A CB 0.000 19.004 19.000 0.007 0.000 0.000 2 V N -1.142 118.778 119.914 0.009 0.000 2.392 2 V HA -0.062 4.059 4.120 0.001 0.000 0.249 2 V C 0.998 177.144 176.094 0.087 0.000 1.059 2 V CA 1.654 63.993 62.300 0.065 0.000 1.051 2 V CB -1.037 30.812 31.823 0.043 0.000 0.658 2 V HN 0.949 nan 8.190 nan 0.000 0.455 3 c N 2.591 121.216 118.600 0.041 0.000 2.382 3 c HA 0.626 5.196 4.570 0.001 0.000 0.327 3 c C -2.256 171.871 174.090 0.061 0.000 1.250 3 c CA -1.297 55.075 56.329 0.072 0.000 1.707 3 c CB 1.179 43.731 42.510 0.069 0.000 2.272 3 c HN 0.501 nan 8.230 nan 0.000 0.506 4 P HA 0.127 nan 4.420 nan 0.000 0.271 4 P C 0.111 177.458 177.300 0.077 0.000 1.226 4 P CA 0.435 63.578 63.100 0.073 0.000 0.765 4 P CB 0.433 32.182 31.700 0.083 0.000 0.835 5 T N 0.858 115.441 114.554 0.049 0.000 2.937 5 T HA 0.403 4.754 4.350 0.001 0.000 0.316 5 T C 0.906 175.634 174.700 0.046 0.000 1.079 5 T CA 0.636 62.759 62.100 0.037 0.000 1.131 5 T CB 0.218 69.099 68.868 0.021 0.000 1.000 5 T HN 0.861 nan 8.240 nan 0.000 0.549 6 G N 1.935 110.753 108.800 0.030 0.000 2.541 6 G HA2 -0.119 3.841 3.960 0.001 0.000 0.208 6 G HA3 -0.119 3.841 3.960 0.001 0.000 0.208 6 G C 0.257 175.153 174.900 -0.008 0.000 1.191 6 G CA 0.033 45.144 45.100 0.020 0.000 1.217 6 G HN 1.091 nan 8.290 nan 0.000 0.566 7 L N 0.379 121.590 121.223 -0.021 0.000 1.961 7 L HA 0.355 4.695 4.340 0.001 0.000 0.210 7 L C 1.803 178.501 176.870 -0.286 0.000 1.072 7 L CA 2.359 57.085 54.840 -0.189 0.000 0.749 7 L CB -0.738 41.169 42.059 -0.254 0.000 0.889 7 L HN 0.418 nan 8.230 nan 0.000 0.432 8 F N -0.194 119.765 119.950 0.016 0.000 2.759 8 F HA 0.217 4.745 4.527 0.002 0.000 0.322 8 F C 1.554 177.368 175.800 0.023 0.000 1.199 8 F CA 0.194 58.208 58.000 0.023 0.000 1.272 8 F CB -0.760 38.258 39.000 0.029 0.000 1.467 8 F HN 0.136 nan 8.300 nan 0.000 0.561 9 S N -1.822 113.941 115.700 0.106 0.000 2.556 9 S HA 0.131 4.602 4.470 0.001 0.000 0.216 9 S C 0.348 174.974 174.600 0.042 0.000 0.970 9 S CA -0.406 57.835 58.200 0.069 0.000 0.912 9 S CB -0.240 62.978 63.200 0.030 0.000 0.790 9 S HN 0.290 nan 8.310 nan 0.000 0.504 10 N N 4.269 123.003 118.700 0.056 0.000 2.485 10 N HA 0.315 5.055 4.740 0.001 0.000 0.243 10 N C -3.082 172.467 175.510 0.065 0.000 0.987 10 N CA -1.183 51.889 53.050 0.036 0.000 0.940 10 N CB 1.521 40.026 38.487 0.030 0.000 1.122 10 N HN 0.308 nan 8.380 nan 0.000 0.509 11 P HA 0.248 nan 4.420 nan 0.000 0.282 11 P C -0.568 176.807 177.300 0.125 0.000 1.262 11 P CA -0.049 63.054 63.100 0.005 0.000 0.773 11 P CB 1.109 32.504 31.700 -0.508 0.000 0.879 12 L N 3.169 124.594 121.223 0.336 0.000 2.350 12 L HA 0.497 4.838 4.340 0.001 0.000 0.260 12 L C -0.273 176.786 176.870 0.315 0.000 1.015 12 L CA -0.944 54.056 54.840 0.268 0.000 0.821 12 L CB 2.348 44.501 42.059 0.157 0.000 1.370 12 L HN 0.300 nan 8.230 nan 0.000 0.416 13 c N 1.391 120.120 118.600 0.215 0.000 2.239 13 c HA 0.585 5.155 4.570 0.001 0.000 0.325 13 c C 0.098 174.221 174.090 0.054 0.000 1.231 13 c CA -0.777 55.619 56.329 0.112 0.000 1.652 13 c CB -0.675 41.882 42.510 0.079 0.000 2.284 13 c HN 0.701 nan 8.230 nan 0.000 0.499 14 c N 1.812 120.429 118.600 0.027 0.000 2.667 14 c HA 0.683 5.254 4.570 0.001 0.000 0.323 14 c C 1.655 175.745 174.090 -0.001 0.000 1.214 14 c CA -0.567 55.774 56.329 0.020 0.000 1.721 14 c CB 1.062 43.592 42.510 0.032 0.000 2.275 14 c HN 0.992 nan 8.230 nan 0.000 0.491 15 A N 0.837 123.657 122.820 0.001 0.000 1.933 15 A HA 0.244 4.564 4.320 0.001 0.000 0.218 15 A C 1.018 178.599 177.584 -0.006 0.000 1.175 15 A CA 2.346 54.380 52.037 -0.005 0.000 0.628 15 A CB -0.238 18.761 19.000 -0.001 0.000 0.814 15 A HN 1.017 nan 8.150 nan 0.000 0.444 16 T N -2.636 111.919 114.554 0.000 0.000 2.770 16 T HA 0.366 4.716 4.350 0.001 0.000 0.323 16 T C -2.273 172.432 174.700 0.007 0.000 1.683 16 T CA -0.583 61.516 62.100 -0.001 0.000 1.024 16 T CB 1.053 69.921 68.868 -0.000 0.000 1.557 16 T HN 0.134 nan 8.240 nan 0.000 0.494 17 N N 2.258 120.961 118.700 0.005 0.000 2.706 17 N HA 0.435 5.176 4.740 0.001 0.000 0.240 17 N C -0.540 174.976 175.510 0.010 0.000 1.039 17 N CA -0.336 52.722 53.050 0.013 0.000 0.888 17 N CB 0.685 39.177 38.487 0.008 0.000 1.128 17 N HN 0.516 nan 8.380 nan 0.000 0.512 18 V N 4.820 124.743 119.914 0.014 0.000 2.584 18 V HA -0.068 4.052 4.120 0.001 0.000 0.303 18 V C 1.545 177.645 176.094 0.011 0.000 1.035 18 V CA 0.270 62.576 62.300 0.011 0.000 1.172 18 V CB -0.317 31.514 31.823 0.013 0.000 0.896 18 V HN 0.761 nan 8.190 nan 0.000 0.486 19 L N 3.287 124.514 121.223 0.005 0.000 4.555 19 L HA -0.283 4.057 4.340 0.001 0.000 0.431 19 L C 0.878 177.749 176.870 0.001 0.000 1.136 19 L CA 0.814 55.657 54.840 0.004 0.000 0.972 19 L CB -1.602 40.463 42.059 0.009 0.000 1.999 19 L HN 0.912 nan 8.230 nan 0.000 0.900 20 D N -1.837 118.563 120.400 -0.001 0.000 2.981 20 D HA -0.210 4.431 4.640 0.001 0.000 0.223 20 D C 0.718 177.019 176.300 0.002 0.000 1.151 20 D CA 1.427 55.420 54.000 -0.010 0.000 0.827 20 D CB -0.698 40.085 40.800 -0.027 0.000 1.101 20 D HN 0.468 nan 8.370 nan 0.000 0.426 21 L N -0.881 120.358 121.223 0.027 0.000 3.066 21 L HA 0.237 4.578 4.340 0.001 0.000 0.272 21 L C -0.347 176.572 176.870 0.082 0.000 1.101 21 L CA 0.451 55.329 54.840 0.064 0.000 1.022 21 L CB 0.728 42.824 42.059 0.062 0.000 1.600 21 L HN -0.052 nan 8.230 nan 0.000 0.559 22 I N 1.569 122.172 120.570 0.055 0.000 2.359 22 I HA 0.471 4.641 4.170 0.001 0.000 0.284 22 I C 0.574 176.717 176.117 0.044 0.000 1.018 22 I CA -0.533 60.798 61.300 0.051 0.000 1.173 22 I CB 0.477 38.498 38.000 0.036 0.000 1.326 22 I HN 0.146 nan 8.210 nan 0.000 0.462 23 G N 5.878 114.711 108.800 0.055 0.000 2.380 23 G HA2 0.442 4.403 3.960 0.001 0.000 0.262 23 G HA3 0.442 4.403 3.960 0.001 0.000 0.262 23 G C -0.313 174.608 174.900 0.036 0.000 1.243 23 G CA -0.117 45.011 45.100 0.047 0.000 0.865 23 G HN 0.346 nan 8.290 nan 0.000 0.513 24 V N 3.066 122.996 119.914 0.027 0.000 2.581 24 V HA 0.320 4.440 4.120 0.001 0.000 0.303 24 V C 0.097 176.202 176.094 0.019 0.000 1.041 24 V CA -0.577 61.735 62.300 0.021 0.000 0.907 24 V CB 1.760 33.592 31.823 0.015 0.000 0.994 24 V HN 0.914 nan 8.190 nan 0.000 0.442 25 D N 1.599 122.010 120.400 0.018 0.000 2.697 25 D HA -0.172 4.468 4.640 0.001 0.000 0.235 25 D C 0.073 176.386 176.300 0.022 0.000 1.167 25 D CA 0.509 54.518 54.000 0.016 0.000 0.656 25 D CB -0.608 40.198 40.800 0.010 0.000 1.025 25 D HN 0.582 nan 8.370 nan 0.000 0.419 26 c N 0.679 119.297 118.600 0.031 0.000 2.459 26 c HA 0.529 5.100 4.570 0.001 0.000 0.374 26 c C 0.958 175.074 174.090 0.044 0.000 1.241 26 c CA -0.337 56.019 56.329 0.044 0.000 2.352 26 c CB 1.011 43.555 42.510 0.057 0.000 2.490 26 c HN 0.182 nan 8.230 nan 0.000 0.583 27 K N 0.772 121.207 120.400 0.057 0.000 2.525 27 K HA 0.391 4.711 4.320 0.001 0.000 0.254 27 K C -0.635 176.016 176.600 0.084 0.000 0.934 27 K CA -0.302 56.019 56.287 0.056 0.000 0.802 27 K CB 1.825 34.348 32.500 0.039 0.000 1.295 27 K HN 0.778 nan 8.250 nan 0.000 0.433 28 T N 0.177 114.775 114.554 0.075 0.000 2.916 28 T HA 0.203 4.553 4.350 0.001 0.000 0.303 28 T C -2.115 172.657 174.700 0.120 0.000 1.025 28 T CA -1.192 60.958 62.100 0.083 0.000 1.142 28 T CB 0.073 68.971 68.868 0.050 0.000 0.947 28 T HN 0.165 nan 8.240 nan 0.000 0.544 29 P HA 0.149 nan 4.420 nan 0.000 0.269 29 P C 0.732 178.162 177.300 0.216 0.000 1.211 29 P CA -0.305 62.956 63.100 0.268 0.000 0.781 29 P CB 0.268 32.066 31.700 0.164 0.000 0.877 30 T N -0.093 114.703 114.554 0.404 0.000 3.044 30 T HA 0.221 4.572 4.350 0.001 0.000 0.250 30 T C 0.886 175.574 174.700 -0.020 0.000 1.081 30 T CA 0.195 62.407 62.100 0.186 0.000 1.040 30 T CB -0.484 68.549 68.868 0.275 0.000 0.962 30 T HN 0.417 nan 8.240 nan 0.000 0.506 31 I N -2.402 118.027 120.570 -0.235 0.000 3.264 31 I HA 0.890 5.061 4.170 0.001 0.000 0.315 31 I C -1.018 174.973 176.117 -0.210 0.000 1.154 31 I CA -2.051 59.099 61.300 -0.250 0.000 0.962 31 I CB 1.617 39.398 38.000 -0.365 0.000 1.265 31 I HN -0.187 nan 8.210 nan 0.000 0.463 32 A N 1.964 124.693 122.820 -0.150 0.000 2.409 32 A HA 0.564 4.885 4.320 0.001 0.000 0.262 32 A C -0.007 177.498 177.584 -0.133 0.000 1.113 32 A CA -0.326 51.637 52.037 -0.123 0.000 0.790 32 A CB 0.340 19.290 19.000 -0.083 0.000 1.046 32 A HN 1.073 nan 8.150 nan 0.000 0.496 33 V N 1.013 120.835 119.914 -0.153 0.000 2.220 33 V HA 0.343 4.463 4.120 0.001 0.000 0.265 33 V C -0.287 175.744 176.094 -0.106 0.000 1.078 33 V CA -0.494 61.729 62.300 -0.129 0.000 0.872 33 V CB 0.408 32.067 31.823 -0.272 0.000 1.121 33 V HN 0.768 nan 8.190 nan 0.000 0.460 34 D N 2.576 122.948 120.400 -0.047 0.000 2.333 34 D HA 0.046 4.686 4.640 0.001 0.000 0.208 34 D C 1.135 177.440 176.300 0.008 0.000 0.984 34 D CA 1.349 55.332 54.000 -0.028 0.000 0.873 34 D CB 0.803 41.590 40.800 -0.022 0.000 0.935 34 D HN 0.766 nan 8.370 nan 0.000 0.521 35 T N -3.475 111.103 114.554 0.040 0.000 2.908 35 T HA 0.522 4.872 4.350 0.001 0.000 0.290 35 T C 1.292 176.073 174.700 0.135 0.000 1.034 35 T CA -0.669 61.473 62.100 0.070 0.000 1.010 35 T CB 2.058 70.961 68.868 0.058 0.000 1.068 35 T HN -0.108 nan 8.240 nan 0.000 0.481 36 G N 0.121 109.005 108.800 0.141 0.000 2.471 36 G HA2 0.124 4.085 3.960 0.001 0.000 0.219 36 G HA3 0.124 4.085 3.960 0.001 0.000 0.219 36 G C 1.456 176.452 174.900 0.160 0.000 1.125 36 G CA 0.590 45.805 45.100 0.192 0.000 0.775 36 G HN 1.049 nan 8.290 nan 0.000 0.548 37 A N 0.687 123.578 122.820 0.119 0.000 1.897 37 A HA 0.191 4.511 4.320 0.001 0.000 0.215 37 A C 2.320 179.966 177.584 0.102 0.000 1.181 37 A CA 0.866 52.958 52.037 0.090 0.000 0.620 37 A CB -0.210 18.828 19.000 0.064 0.000 0.821 37 A HN 0.344 nan 8.150 nan 0.000 0.443 38 I N -1.583 119.060 120.570 0.122 0.000 2.353 38 I HA -0.140 4.030 4.170 0.001 0.000 0.248 38 I C 2.330 178.586 176.117 0.232 0.000 1.119 38 I CA 0.906 62.284 61.300 0.129 0.000 1.417 38 I CB -0.333 37.715 38.000 0.081 0.000 1.078 38 I HN 0.383 nan 8.210 nan 0.000 0.421 39 F N 2.052 122.039 119.950 0.061 0.000 2.095 39 F HA -0.280 4.248 4.527 0.002 0.000 0.298 39 F C 2.583 178.447 175.800 0.108 0.000 1.104 39 F CA 2.037 60.090 58.000 0.089 0.000 1.232 39 F CB -0.849 38.189 39.000 0.064 0.000 0.987 39 F HN 0.102 nan 8.300 nan 0.000 0.475 40 Q N 0.014 119.834 119.800 0.033 0.000 2.079 40 Q HA -0.113 4.228 4.340 0.001 0.000 0.200 40 Q C 2.259 178.252 176.000 -0.012 0.000 0.974 40 Q CA 1.727 57.470 55.803 -0.100 0.000 0.840 40 Q CB -0.361 28.353 28.738 -0.040 0.000 0.898 40 Q HN 0.407 nan 8.270 nan 0.000 0.430 41 A N -0.144 122.711 122.820 0.057 0.000 1.930 41 A HA -0.224 4.097 4.320 0.001 0.000 0.217 41 A C 1.818 179.461 177.584 0.099 0.000 1.175 41 A CA 1.701 53.773 52.037 0.057 0.000 0.627 41 A CB -0.913 18.126 19.000 0.064 0.000 0.815 41 A HN 0.641 nan 8.150 nan 0.000 0.443 42 H N -0.405 118.702 119.070 0.060 0.000 2.270 42 H HA -0.151 4.405 4.556 0.001 0.000 0.299 42 H C 2.091 177.455 175.328 0.060 0.000 1.077 42 H CA 2.119 58.214 56.048 0.078 0.000 1.294 42 H CB -0.818 29.029 29.762 0.142 0.000 1.371 42 H HN 0.410 nan 8.280 nan 0.000 0.491 43 c N 0.714 119.307 118.600 -0.012 0.000 2.413 43 c HA -0.094 4.477 4.570 0.001 0.000 0.276 43 c C 3.122 177.146 174.090 -0.109 0.000 1.248 43 c CA 1.067 57.332 56.329 -0.107 0.000 1.742 43 c CB -1.458 40.984 42.510 -0.113 0.000 2.017 43 c HN 0.775 nan 8.230 nan 0.000 0.481 44 A N 1.244 124.021 122.820 -0.073 0.000 1.940 44 A HA -0.192 4.129 4.320 0.001 0.000 0.219 44 A C 2.212 179.761 177.584 -0.059 0.000 1.176 44 A CA 2.300 54.303 52.037 -0.058 0.000 0.631 44 A CB -0.897 18.078 19.000 -0.041 0.000 0.814 44 A HN 0.763 nan 8.150 nan 0.000 0.446 45 S N -1.065 114.594 115.700 -0.067 0.000 2.595 45 S HA -0.010 4.460 4.470 0.001 0.000 0.235 45 S C 0.991 175.542 174.600 -0.081 0.000 0.974 45 S CA 1.286 59.450 58.200 -0.061 0.000 0.942 45 S CB -0.219 62.955 63.200 -0.043 0.000 0.766 45 S HN 0.589 nan 8.310 nan 0.000 0.536 46 K N 0.263 120.603 120.400 -0.099 0.000 2.592 46 K HA 0.367 4.687 4.320 0.001 0.000 0.203 46 K C 0.844 177.411 176.600 -0.056 0.000 1.070 46 K CA 0.162 56.399 56.287 -0.083 0.000 1.062 46 K CB 0.532 32.964 32.500 -0.113 0.000 0.814 46 K HN 0.317 nan 8.250 nan 0.000 0.502 47 G N 1.309 110.079 108.800 -0.049 0.000 2.296 47 G HA2 -0.290 3.671 3.960 0.001 0.000 0.282 47 G HA3 -0.290 3.671 3.960 0.001 0.000 0.282 47 G C -0.028 174.850 174.900 -0.037 0.000 1.014 47 G CA 0.854 45.932 45.100 -0.037 0.000 0.812 47 G HN 0.326 nan 8.290 nan 0.000 0.508 48 S N -1.144 114.526 115.700 -0.050 0.000 2.751 48 S HA 0.786 5.256 4.470 0.001 0.000 0.310 48 S C 0.038 174.599 174.600 -0.066 0.000 1.128 48 S CA -0.876 57.296 58.200 -0.047 0.000 0.931 48 S CB 1.870 65.045 63.200 -0.042 0.000 1.177 48 S HN 0.394 nan 8.310 nan 0.000 0.530 49 K N 1.803 122.160 120.400 -0.071 0.000 2.318 49 K HA 0.474 4.794 4.320 0.001 0.000 0.249 49 K C -2.861 173.628 176.600 -0.184 0.000 0.942 49 K CA -2.277 53.943 56.287 -0.112 0.000 0.808 49 K CB 1.630 34.087 32.500 -0.072 0.000 1.189 49 K HN 0.322 nan 8.250 nan 0.000 0.428 50 P HA 0.196 nan 4.420 nan 0.000 0.281 50 P C -0.978 176.136 177.300 -0.310 0.000 1.286 50 P CA -0.036 62.595 63.100 -0.782 0.000 0.772 50 P CB 0.587 31.352 31.700 -1.558 0.000 0.862 51 L N 3.526 124.757 121.223 0.013 0.000 2.354 51 L HA 0.541 4.882 4.340 0.001 0.000 0.264 51 L C -0.248 176.791 176.870 0.282 0.000 1.008 51 L CA -0.954 53.962 54.840 0.127 0.000 0.819 51 L CB 2.409 44.524 42.059 0.093 0.000 1.339 51 L HN 0.303 nan 8.230 nan 0.000 0.420 52 c N 1.329 120.065 118.600 0.225 0.000 2.264 52 c HA 0.594 5.165 4.570 0.001 0.000 0.322 52 c C 0.310 174.598 174.090 0.329 0.000 1.210 52 c CA -0.805 55.676 56.329 0.253 0.000 1.539 52 c CB -0.304 42.334 42.510 0.214 0.000 2.167 52 c HN 0.765 nan 8.230 nan 0.000 0.463 53 c N 2.090 120.845 118.600 0.260 0.000 2.710 53 c HA 0.800 5.371 4.570 0.001 0.000 0.367 53 c C 0.629 174.758 174.090 0.064 0.000 1.315 53 c CA -0.716 55.749 56.329 0.227 0.000 1.764 53 c CB 0.798 43.393 42.510 0.142 0.000 2.182 53 c HN 0.770 nan 8.230 nan 0.000 0.491 54 V N 0.053 119.928 119.914 -0.065 0.000 3.214 54 V HA 0.687 4.807 4.120 0.001 0.000 0.306 54 V C 0.544 176.607 176.094 -0.052 0.000 1.078 54 V CA -0.365 61.849 62.300 -0.143 0.000 1.077 54 V CB 0.083 31.781 31.823 -0.208 0.000 1.121 54 V HN 1.262 nan 8.190 nan 0.000 0.468 55 A N 4.070 126.859 122.820 -0.052 0.000 2.537 55 A HA 0.428 4.749 4.320 0.001 0.000 0.260 55 A C -1.286 176.289 177.584 -0.015 0.000 1.082 55 A CA -0.428 51.594 52.037 -0.025 0.000 0.765 55 A CB -1.104 17.880 19.000 -0.027 0.000 1.019 55 A HN 0.925 nan 8.150 nan 0.000 0.507 56 P HA 0.474 nan 4.420 nan 0.000 0.276 56 P C 0.020 177.321 177.300 0.002 0.000 1.261 56 P CA -0.168 62.935 63.100 0.006 0.000 0.800 56 P CB 1.166 32.878 31.700 0.019 0.000 1.066 57 V N -3.242 116.674 119.914 0.003 0.000 3.624 57 V HA 0.690 4.811 4.120 0.001 0.000 0.297 57 V C 1.822 177.920 176.094 0.006 0.000 1.319 57 V CA -0.076 62.226 62.300 0.002 0.000 0.990 57 V CB -0.320 31.502 31.823 -0.001 0.000 1.247 57 V HN 0.577 nan 8.190 nan 0.000 0.476 58 A N -0.018 122.805 122.820 0.005 0.000 1.879 58 A HA -0.142 4.178 4.320 0.001 0.000 0.222 58 A C 0.877 178.466 177.584 0.009 0.000 1.368 58 A CA 2.725 54.766 52.037 0.006 0.000 0.707 58 A CB -1.065 17.937 19.000 0.004 0.000 0.846 58 A HN 1.031 nan 8.150 nan 0.000 0.468 59 D N -4.183 116.222 120.400 0.008 0.000 2.692 59 D HA 0.459 5.100 4.640 0.001 0.000 0.303 59 D C -0.479 175.828 176.300 0.011 0.000 1.278 59 D CA 0.061 54.068 54.000 0.011 0.000 0.852 59 D CB 1.021 41.827 40.800 0.009 0.000 1.375 59 D HN 0.498 nan 8.370 nan 0.000 0.453 60 Q N -0.836 118.972 119.800 0.013 0.000 0.444 60 Q HA -0.164 4.177 4.340 0.001 0.000 0.284 60 Q C -0.728 175.282 176.000 0.016 0.000 1.086 60 Q CA 0.654 56.465 55.803 0.013 0.000 0.320 60 Q CB -0.673 28.072 28.738 0.010 0.000 5.501 60 Q HN 0.689 nan 8.270 nan 0.000 0.312 61 A N -0.147 122.683 122.820 0.017 0.000 2.664 61 A HA 0.314 4.634 4.320 0.001 0.000 0.228 61 A C -0.271 177.326 177.584 0.023 0.000 1.091 61 A CA 1.243 53.292 52.037 0.021 0.000 0.793 61 A CB 0.034 19.045 19.000 0.019 0.000 1.003 61 A HN 0.991 nan 8.150 nan 0.000 0.510 62 L N 0.201 121.443 121.223 0.031 0.000 2.724 62 L HA 0.527 4.868 4.340 0.001 0.000 0.258 62 L C -1.230 175.672 176.870 0.054 0.000 0.967 62 L CA -0.640 54.220 54.840 0.033 0.000 0.891 62 L CB 1.706 43.786 42.059 0.036 0.000 1.456 62 L HN 0.687 nan 8.230 nan 0.000 0.416 63 L N 3.324 124.575 121.223 0.047 0.000 2.433 63 L HA 0.508 4.848 4.340 0.001 0.000 0.275 63 L C -0.644 176.346 176.870 0.200 0.000 1.128 63 L CA 0.795 55.694 54.840 0.098 0.000 0.875 63 L CB -0.056 42.016 42.059 0.022 0.000 1.171 63 L HN 0.759 nan 8.230 nan 0.000 0.463 64 c N 3.277 122.041 118.600 0.274 0.000 3.154 64 c HA 0.707 5.278 4.570 0.001 0.000 0.312 64 c C -0.380 173.832 174.090 0.203 0.000 1.349 64 c CA -0.870 55.646 56.329 0.312 0.000 1.518 64 c CB 2.096 44.704 42.510 0.165 0.000 1.934 64 c HN 0.771 nan 8.230 nan 0.000 0.462 65 Q N 0.717 120.555 119.800 0.063 0.000 2.377 65 Q HA 0.332 4.673 4.340 0.001 0.000 0.279 65 Q C -1.260 174.693 176.000 -0.079 0.000 1.049 65 Q CA -0.587 55.111 55.803 -0.175 0.000 0.825 65 Q CB 1.823 30.175 28.738 -0.643 0.000 1.401 65 Q HN 0.713 nan 8.270 nan 0.000 0.404 66 K N 1.347 121.692 120.400 -0.090 0.000 2.484 66 K HA 0.228 4.549 4.320 0.001 0.000 0.280 66 K C -0.624 175.952 176.600 -0.040 0.000 1.013 66 K CA 0.271 56.522 56.287 -0.061 0.000 1.029 66 K CB 0.475 32.930 32.500 -0.076 0.000 0.902 66 K HN 0.621 nan 8.250 nan 0.000 0.481 67 A N 4.872 127.689 122.820 -0.005 0.000 2.520 67 A HA 0.038 4.358 4.320 0.001 0.000 0.245 67 A C 0.103 177.700 177.584 0.021 0.000 1.072 67 A CA -0.397 51.676 52.037 0.061 0.000 0.761 67 A CB -0.027 19.037 19.000 0.108 0.000 1.004 67 A HN 0.810 nan 8.150 nan 0.000 0.499 68 I N 2.631 123.220 120.570 0.033 0.000 2.907 68 I HA 0.340 4.510 4.170 0.001 0.000 0.285 68 I C 1.005 177.135 176.117 0.021 0.000 1.189 68 I CA 1.473 62.779 61.300 0.009 0.000 1.376 68 I CB -0.446 37.564 38.000 0.016 0.000 1.420 68 I HN 1.106 nan 8.210 nan 0.000 0.544 69 G N 3.979 112.773 108.800 -0.010 0.000 2.327 69 G HA2 -0.091 3.869 3.960 0.001 0.000 0.234 69 G HA3 -0.091 3.869 3.960 0.001 0.000 0.234 69 G C 0.121 175.009 174.900 -0.020 0.000 1.884 69 G CA -0.408 44.696 45.100 0.006 0.000 1.132 69 G HN 0.796 nan 8.290 nan 0.000 0.633 70 T N 0.675 115.150 114.554 -0.132 0.000 2.649 70 T HA 0.290 4.641 4.350 0.001 0.000 0.370 70 T C 0.585 175.173 174.700 -0.185 0.000 1.046 70 T CA 1.596 63.529 62.100 -0.277 0.000 1.123 70 T CB 0.080 68.622 68.868 -0.544 0.000 1.051 70 T HN 1.530 nan 8.240 nan 0.000 0.528 71 F N 0.000 119.923 119.950 -0.045 0.000 0.000 71 F HA 0.000 4.526 4.527 -0.002 0.000 0.000 71 F CA 0.000 57.971 58.000 -0.048 0.000 0.000 71 F CB 0.000 38.975 39.000 -0.042 0.000 0.000 71 F HN 0.000 nan 8.300 nan 0.000 0.000