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 2az0_1_A DATA FIRST_RESID 2 DATA SEQUENCE PSKLALIQEL PDRIQTAVEA AMGMSYQDAP NNVRRDLDNL HACLNKAKLT DATA SEQUENCE VSRMVTSLLE KPSVVAYLEG 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 2 P HA 0.000 nan 4.420 nan 0.000 0.000 2 P C 0.000 177.290 177.300 -0.017 0.000 0.000 2 P CA 0.000 63.093 63.100 -0.012 0.000 0.000 2 P CB 0.000 31.695 31.700 -0.009 0.000 0.000 3 S N 0.580 116.266 115.700 -0.023 0.000 2.593 3 S HA 0.209 4.679 4.470 -0.001 0.000 0.269 3 S C 1.176 175.756 174.600 -0.034 0.000 1.334 3 S CA -0.166 58.013 58.200 -0.034 0.000 1.015 3 S CB 1.422 64.598 63.200 -0.040 0.000 0.912 3 S HN 0.463 nan 8.310 nan 0.000 0.541 4 K N 0.473 120.843 120.400 -0.050 0.000 2.057 4 K HA -0.048 4.271 4.320 -0.001 0.000 0.207 4 K C 1.948 178.531 176.600 -0.028 0.000 1.049 4 K CA 1.246 57.509 56.287 -0.040 0.000 0.931 4 K CB -0.525 31.931 32.500 -0.074 0.000 0.714 4 K HN 0.575 nan 8.250 nan 0.000 0.440 5 L N 0.675 121.873 121.223 -0.041 0.000 2.079 5 L HA -0.225 4.114 4.340 -0.001 0.000 0.210 5 L C 2.370 179.232 176.870 -0.012 0.000 1.081 5 L CA 1.195 56.021 54.840 -0.023 0.000 0.752 5 L CB -0.309 41.732 42.059 -0.030 0.000 0.896 5 L HN 0.218 nan 8.230 nan 0.000 0.433 6 A N -0.700 122.111 122.820 -0.015 0.000 1.897 6 A HA -0.172 4.148 4.320 -0.001 0.000 0.215 6 A C 1.995 179.577 177.584 -0.005 0.000 1.181 6 A CA 0.977 53.009 52.037 -0.009 0.000 0.620 6 A CB -0.572 18.421 19.000 -0.011 0.000 0.821 6 A HN 0.332 nan 8.150 nan 0.000 0.443 7 L N -0.532 120.688 121.223 -0.004 0.000 2.081 7 L HA -0.196 4.143 4.340 -0.001 0.000 0.212 7 L C 2.184 179.058 176.870 0.006 0.000 1.080 7 L CA 1.611 56.452 54.840 0.001 0.000 0.754 7 L CB -0.715 41.346 42.059 0.004 0.000 0.893 7 L HN 0.350 nan 8.230 nan 0.000 0.433 8 I N -1.551 119.024 120.570 0.008 0.000 2.400 8 I HA -0.184 3.985 4.170 -0.001 0.000 0.248 8 I C 2.425 178.547 176.117 0.007 0.000 1.109 8 I CA 0.926 62.233 61.300 0.012 0.000 1.425 8 I CB -0.517 37.494 38.000 0.020 0.000 1.094 8 I HN 0.283 nan 8.210 nan 0.000 0.425 9 Q N 0.240 120.042 119.800 0.004 0.000 2.226 9 Q HA -0.192 4.147 4.340 -0.001 0.000 0.204 9 Q C 1.760 177.760 176.000 0.001 0.000 0.975 9 Q CA 1.226 57.030 55.803 0.002 0.000 0.866 9 Q CB -0.162 28.576 28.738 -0.000 0.000 0.915 9 Q HN 0.573 nan 8.270 nan 0.000 0.440 10 E N 0.352 120.552 120.200 0.001 0.000 2.371 10 E HA -0.040 4.309 4.350 -0.001 0.000 0.194 10 E C 1.789 178.390 176.600 0.000 0.000 1.012 10 E CA -0.017 56.383 56.400 -0.000 0.000 0.860 10 E CB 0.118 29.818 29.700 -0.001 0.000 0.811 10 E HN 0.311 nan 8.360 nan 0.000 0.502 11 L N 1.815 123.040 121.223 0.002 0.000 1.963 11 L HA -0.194 4.146 4.340 -0.001 0.000 0.220 11 L C -0.384 176.486 176.870 -0.000 0.000 1.076 11 L CA 1.750 56.591 54.840 0.002 0.000 0.772 11 L CB -1.510 40.551 42.059 0.004 0.000 0.892 11 L HN 0.183 nan 8.230 nan 0.000 0.435 12 P HA -0.208 nan 4.420 nan 0.000 0.217 12 P C 0.681 177.979 177.300 -0.004 0.000 1.151 12 P CA 1.821 64.920 63.100 -0.002 0.000 0.849 12 P CB -0.112 31.587 31.700 -0.001 0.000 0.787 13 D N -0.177 120.221 120.400 -0.003 0.000 2.120 13 D HA -0.060 4.579 4.640 -0.001 0.000 0.202 13 D C 2.263 178.561 176.300 -0.004 0.000 0.972 13 D CA 0.846 54.844 54.000 -0.004 0.000 0.837 13 D CB -0.306 40.493 40.800 -0.003 0.000 0.989 13 D HN 0.229 nan 8.370 nan 0.000 0.469 14 R N 0.637 121.135 120.500 -0.003 0.000 2.091 14 R HA -0.068 4.271 4.340 -0.001 0.000 0.238 14 R C 2.566 178.863 176.300 -0.004 0.000 1.136 14 R CA 0.761 56.859 56.100 -0.003 0.000 0.959 14 R CB -0.254 30.045 30.300 -0.001 0.000 0.856 14 R HN 0.240 nan 8.270 nan 0.000 0.437 15 I N 0.667 121.234 120.570 -0.005 0.000 2.315 15 I HA -0.277 3.892 4.170 -0.001 0.000 0.248 15 I C 2.653 178.763 176.117 -0.012 0.000 1.117 15 I CA 1.152 62.447 61.300 -0.008 0.000 1.404 15 I CB -0.247 37.748 38.000 -0.009 0.000 1.071 15 I HN 0.195 nan 8.210 nan 0.000 0.419 16 Q N 0.888 120.681 119.800 -0.011 0.000 2.112 16 Q HA -0.212 4.127 4.340 -0.001 0.000 0.206 16 Q C 2.030 178.023 176.000 -0.012 0.000 0.987 16 Q CA 2.622 58.417 55.803 -0.014 0.000 0.858 16 Q CB -0.324 28.408 28.738 -0.010 0.000 0.905 16 Q HN 0.338 nan 8.270 nan 0.000 0.420 17 T N 0.045 114.595 114.554 -0.008 0.000 2.737 17 T HA -0.045 4.304 4.350 -0.001 0.000 0.265 17 T C 1.711 176.408 174.700 -0.005 0.000 1.038 17 T CA 1.236 63.333 62.100 -0.005 0.000 1.144 17 T CB -0.596 68.270 68.868 -0.003 0.000 0.866 17 T HN 0.495 nan 8.240 nan 0.000 0.434 18 A N 0.627 123.444 122.820 -0.006 0.000 1.978 18 A HA -0.058 4.261 4.320 -0.001 0.000 0.220 18 A C 2.408 179.989 177.584 -0.006 0.000 1.170 18 A CA 1.459 53.493 52.037 -0.005 0.000 0.636 18 A CB -0.662 18.335 19.000 -0.005 0.000 0.810 18 A HN 0.399 nan 8.150 nan 0.000 0.448 19 V N 0.414 120.321 119.914 -0.012 0.000 3.125 19 V HA -0.121 3.998 4.120 -0.001 0.000 0.249 19 V C 2.285 178.370 176.094 -0.015 0.000 1.113 19 V CA 1.214 63.504 62.300 -0.017 0.000 1.106 19 V CB -0.440 31.363 31.823 -0.032 0.000 0.768 19 V HN 0.887 nan 8.190 nan 0.000 0.468 20 E N 2.130 122.322 120.200 -0.013 0.000 2.147 20 E HA -0.291 4.059 4.350 -0.001 0.000 0.199 20 E C 2.071 178.674 176.600 0.004 0.000 1.005 20 E CA 1.868 58.264 56.400 -0.007 0.000 0.810 20 E CB -0.432 29.265 29.700 -0.005 0.000 0.736 20 E HN 0.520 nan 8.360 nan 0.000 0.460 21 A N 1.944 124.769 122.820 0.007 0.000 1.855 21 A HA 0.011 4.330 4.320 -0.001 0.000 0.215 21 A C 2.583 180.183 177.584 0.028 0.000 1.191 21 A CA 2.014 54.060 52.037 0.015 0.000 0.613 21 A CB -0.956 18.052 19.000 0.013 0.000 0.829 21 A HN 0.440 nan 8.150 nan 0.000 0.442 22 A N 0.690 123.528 122.820 0.029 0.000 1.865 22 A HA -0.161 4.158 4.320 -0.001 0.000 0.217 22 A C 2.165 179.799 177.584 0.082 0.000 1.191 22 A CA 2.084 54.151 52.037 0.051 0.000 0.623 22 A CB -0.745 18.278 19.000 0.037 0.000 0.826 22 A HN 0.809 nan 8.150 nan 0.000 0.444 23 M N -0.911 118.725 119.600 0.060 0.000 2.639 23 M HA 0.304 4.783 4.480 -0.001 0.000 0.220 23 M C 1.150 177.512 176.300 0.103 0.000 1.155 23 M CA 0.862 56.227 55.300 0.109 0.000 1.003 23 M CB -0.181 32.403 32.600 -0.027 0.000 1.725 23 M HN 0.201 nan 8.290 nan 0.000 0.489 24 G N 1.554 110.390 108.800 0.059 0.000 2.939 24 G HA2 0.289 4.248 3.960 -0.001 0.000 0.216 24 G HA3 0.289 4.248 3.960 -0.001 0.000 0.216 24 G C 0.573 175.480 174.900 0.012 0.000 1.125 24 G CA -0.455 44.664 45.100 0.031 0.000 0.766 24 G HN 0.594 nan 8.290 nan 0.000 0.541 25 M N 1.270 120.889 119.600 0.032 0.000 2.250 25 M HA 0.628 5.107 4.480 -0.001 0.000 0.344 25 M C -0.076 176.192 176.300 -0.054 0.000 1.150 25 M CA -0.477 54.835 55.300 0.020 0.000 1.147 25 M CB 1.447 34.089 32.600 0.071 0.000 1.498 25 M HN -0.027 nan 8.290 nan 0.000 0.461 26 S N 1.964 117.613 115.700 -0.086 0.000 2.565 26 S HA 0.586 5.056 4.470 -0.001 0.000 0.290 26 S C -0.811 173.727 174.600 -0.103 0.000 1.150 26 S CA -0.793 57.274 58.200 -0.222 0.000 1.058 26 S CB 0.575 63.685 63.200 -0.150 0.000 1.032 26 S HN 0.875 nan 8.310 nan 0.000 0.510 27 Y N -0.216 120.086 120.300 0.003 0.000 2.555 27 Y HA 0.462 5.011 4.550 -0.001 0.000 0.317 27 Y C 1.165 177.063 175.900 -0.003 0.000 0.928 27 Y CA -0.996 57.105 58.100 0.002 0.000 1.116 27 Y CB -0.580 37.882 38.460 0.004 0.000 1.169 27 Y HN 0.750 nan 8.280 nan 0.000 0.627 28 Q N 1.794 121.617 119.800 0.039 0.000 2.167 28 Q HA -0.172 4.167 4.340 -0.001 0.000 0.202 28 Q C 1.078 177.112 176.000 0.058 0.000 0.970 28 Q CA 2.262 58.082 55.803 0.029 0.000 0.855 28 Q CB 0.194 28.923 28.738 -0.015 0.000 0.911 28 Q HN 0.760 nan 8.270 nan 0.000 0.438 29 D N -0.105 120.331 120.400 0.061 0.000 2.347 29 D HA 0.024 4.664 4.640 -0.001 0.000 0.213 29 D C 0.261 176.594 176.300 0.056 0.000 0.985 29 D CA 0.472 54.501 54.000 0.048 0.000 0.879 29 D CB -0.294 40.527 40.800 0.036 0.000 0.919 29 D HN 0.249 nan 8.370 nan 0.000 0.526 30 A N 1.778 124.650 122.820 0.087 0.000 2.531 30 A HA 0.306 4.626 4.320 -0.001 0.000 0.236 30 A C -2.119 175.488 177.584 0.039 0.000 1.062 30 A CA -0.718 51.356 52.037 0.062 0.000 0.760 30 A CB -0.398 18.645 19.000 0.072 0.000 0.995 30 A HN 0.046 nan 8.150 nan 0.000 0.501 31 P HA 0.056 nan 4.420 nan 0.000 0.269 31 P C 0.997 178.297 177.300 -0.000 0.000 1.215 31 P CA -0.501 62.603 63.100 0.006 0.000 0.780 31 P CB 0.479 32.178 31.700 -0.001 0.000 0.898 32 N N 2.096 120.797 118.700 0.002 0.000 2.091 32 N HA -0.213 4.526 4.740 -0.001 0.000 0.193 32 N C 1.309 176.810 175.510 -0.015 0.000 1.021 32 N CA 1.565 54.615 53.050 -0.001 0.000 0.862 32 N CB -0.308 38.180 38.487 0.001 0.000 1.018 32 N HN 0.554 nan 8.380 nan 0.000 0.429 33 N N 0.455 119.143 118.700 -0.019 0.000 2.216 33 N HA -0.081 4.658 4.740 -0.001 0.000 0.183 33 N C 1.672 177.154 175.510 -0.047 0.000 1.017 33 N CA 0.938 53.971 53.050 -0.027 0.000 0.861 33 N CB -0.676 37.798 38.487 -0.021 0.000 0.986 33 N HN 0.038 nan 8.380 nan 0.000 0.428 34 V N 1.002 120.883 119.914 -0.055 0.000 2.951 34 V HA 0.035 4.154 4.120 -0.001 0.000 0.255 34 V C 2.739 178.738 176.094 -0.158 0.000 1.088 34 V CA 0.740 62.986 62.300 -0.090 0.000 1.109 34 V CB -0.649 31.131 31.823 -0.072 0.000 0.724 34 V HN 0.322 nan 8.190 nan 0.000 0.471 35 R N 0.392 120.821 120.500 -0.118 0.000 2.092 35 R HA -0.094 4.246 4.340 -0.001 0.000 0.231 35 R C 2.497 178.706 176.300 -0.152 0.000 1.119 35 R CA 1.278 57.288 56.100 -0.151 0.000 0.970 35 R CB -0.073 30.230 30.300 0.005 0.000 0.864 35 R HN 0.422 nan 8.270 nan 0.000 0.440 36 R N 0.237 120.687 120.500 -0.084 0.000 2.075 36 R HA -0.092 4.247 4.340 -0.001 0.000 0.232 36 R C 1.842 178.093 176.300 -0.082 0.000 1.126 36 R CA 1.490 57.555 56.100 -0.059 0.000 0.963 36 R CB -0.239 30.041 30.300 -0.033 0.000 0.858 36 R HN 0.301 nan 8.270 nan 0.000 0.435 37 D N 0.921 121.260 120.400 -0.102 0.000 2.117 37 D HA -0.130 4.509 4.640 -0.001 0.000 0.197 37 D C 2.023 178.242 176.300 -0.135 0.000 0.987 37 D CA 1.078 55.021 54.000 -0.095 0.000 0.829 37 D CB -0.088 40.662 40.800 -0.084 0.000 0.961 37 D HN 0.178 nan 8.370 nan 0.000 0.460 38 L N 0.873 121.935 121.223 -0.269 0.000 2.131 38 L HA -0.153 4.186 4.340 -0.001 0.000 0.210 38 L C 1.963 178.707 176.870 -0.210 0.000 1.092 38 L CA 0.820 55.432 54.840 -0.379 0.000 0.759 38 L CB -0.233 41.246 42.059 -0.966 0.000 0.903 38 L HN -0.099 nan 8.230 nan 0.000 0.435 39 D N -0.204 120.105 120.400 -0.153 0.000 2.144 39 D HA -0.181 4.458 4.640 -0.001 0.000 0.200 39 D C 1.868 178.205 176.300 0.062 0.000 0.978 39 D CA 1.053 55.071 54.000 0.030 0.000 0.833 39 D CB -0.163 40.651 40.800 0.023 0.000 0.961 39 D HN 0.364 nan 8.370 nan 0.000 0.470 40 N N 0.160 118.868 118.700 0.012 0.000 2.166 40 N HA -0.099 4.641 4.740 -0.001 0.000 0.186 40 N C 1.963 177.499 175.510 0.045 0.000 1.019 40 N CA 0.162 53.227 53.050 0.025 0.000 0.856 40 N CB 0.101 38.587 38.487 -0.001 0.000 0.993 40 N HN 0.054 nan 8.380 nan 0.000 0.426 41 L N 0.955 122.199 121.223 0.036 0.000 2.017 41 L HA -0.237 4.102 4.340 -0.001 0.000 0.208 41 L C 2.411 179.336 176.870 0.092 0.000 1.073 41 L CA 1.724 56.590 54.840 0.044 0.000 0.745 41 L CB -1.067 41.008 42.059 0.026 0.000 0.894 41 L HN 0.464 nan 8.230 nan 0.000 0.432 42 H N 0.224 119.321 119.070 0.044 0.000 2.352 42 H HA -0.185 4.370 4.556 -0.001 0.000 0.299 42 H C 1.957 177.308 175.328 0.040 0.000 1.097 42 H CA 1.873 57.960 56.048 0.064 0.000 1.311 42 H CB 0.234 30.061 29.762 0.109 0.000 1.377 42 H HN 0.468 nan 8.280 nan 0.000 0.504 43 A N 0.150 123.095 122.820 0.207 0.000 1.930 43 A HA -0.161 4.158 4.320 -0.001 0.000 0.217 43 A C 2.973 180.586 177.584 0.048 0.000 1.175 43 A CA 1.301 53.414 52.037 0.128 0.000 0.627 43 A CB -1.437 17.623 19.000 0.100 0.000 0.815 43 A HN 0.651 nan 8.150 nan 0.000 0.443 44 C N -0.526 118.795 119.300 0.035 0.000 2.446 44 C HA 0.016 4.475 4.460 -0.001 0.000 0.277 44 C C 2.607 177.592 174.990 -0.010 0.000 1.275 44 C CA 1.119 60.144 59.018 0.011 0.000 1.727 44 C CB -1.495 26.251 27.740 0.011 0.000 2.010 44 C HN 0.578 nan 8.230 nan 0.000 0.486 45 L N 1.109 122.315 121.223 -0.029 0.000 2.027 45 L HA -0.119 4.220 4.340 -0.001 0.000 0.206 45 L C 2.737 179.562 176.870 -0.075 0.000 1.074 45 L CA 1.997 56.803 54.840 -0.056 0.000 0.745 45 L CB -1.109 40.900 42.059 -0.083 0.000 0.898 45 L HN 0.547 nan 8.230 nan 0.000 0.433 46 N N 0.817 119.451 118.700 -0.111 0.000 2.094 46 N HA -0.281 4.458 4.740 -0.001 0.000 0.191 46 N C 1.952 177.442 175.510 -0.034 0.000 1.023 46 N CA 1.604 54.598 53.050 -0.092 0.000 0.857 46 N CB 0.051 38.492 38.487 -0.077 0.000 1.013 46 N HN 0.285 nan 8.380 nan 0.000 0.426 47 K N 0.327 120.717 120.400 -0.015 0.000 2.211 47 K HA -0.025 4.294 4.320 -0.001 0.000 0.203 47 K C 1.865 178.461 176.600 -0.008 0.000 1.050 47 K CA 0.960 57.244 56.287 -0.004 0.000 0.945 47 K CB -0.053 32.450 32.500 0.004 0.000 0.732 47 K HN 0.193 nan 8.250 nan 0.000 0.451 48 A N 1.370 124.182 122.820 -0.014 0.000 1.929 48 A HA -0.123 4.196 4.320 -0.001 0.000 0.216 48 A C 1.998 179.574 177.584 -0.014 0.000 1.176 48 A CA 1.328 53.358 52.037 -0.012 0.000 0.628 48 A CB -0.318 18.674 19.000 -0.013 0.000 0.816 48 A HN 0.315 nan 8.150 nan 0.000 0.444 49 K N -0.122 120.265 120.400 -0.022 0.000 2.002 49 K HA -0.045 4.275 4.320 -0.001 0.000 0.209 49 K C 1.839 178.431 176.600 -0.014 0.000 1.048 49 K CA 1.440 57.714 56.287 -0.022 0.000 0.930 49 K CB -0.325 32.153 32.500 -0.036 0.000 0.714 49 K HN 0.448 nan 8.250 nan 0.000 0.438 50 L N 0.341 121.557 121.223 -0.012 0.000 2.083 50 L HA -0.171 4.168 4.340 -0.001 0.000 0.209 50 L C 2.392 179.261 176.870 -0.002 0.000 1.083 50 L CA 1.363 56.200 54.840 -0.005 0.000 0.752 50 L CB -0.602 41.457 42.059 -0.001 0.000 0.899 50 L HN 0.327 nan 8.230 nan 0.000 0.433 51 T N -0.460 114.092 114.554 -0.003 0.000 2.701 51 T HA -0.138 4.212 4.350 -0.001 0.000 0.263 51 T C 2.044 176.744 174.700 -0.001 0.000 1.040 51 T CA 1.240 63.340 62.100 -0.001 0.000 1.147 51 T CB -0.144 68.723 68.868 -0.001 0.000 0.865 51 T HN 0.030 nan 8.240 nan 0.000 0.426 52 V N 1.318 121.230 119.914 -0.002 0.000 2.287 52 V HA -0.197 3.922 4.120 -0.001 0.000 0.248 52 V C 2.722 178.816 176.094 0.000 0.000 1.053 52 V CA 2.087 64.387 62.300 -0.001 0.000 1.027 52 V CB -0.898 30.924 31.823 -0.002 0.000 0.646 52 V HN 0.504 nan 8.190 nan 0.000 0.447 53 S N -0.839 114.860 115.700 -0.001 0.000 2.374 53 S HA -0.301 4.168 4.470 -0.001 0.000 0.227 53 S C 2.178 176.779 174.600 0.002 0.000 1.037 53 S CA 2.235 60.434 58.200 -0.000 0.000 1.024 53 S CB -0.249 62.950 63.200 -0.002 0.000 0.861 53 S HN 0.532 nan 8.310 nan 0.000 0.456 54 R N -0.257 120.244 120.500 0.002 0.000 2.066 54 R HA 0.095 4.435 4.340 -0.001 0.000 0.232 54 R C 2.596 178.899 176.300 0.004 0.000 1.131 54 R CA 1.519 57.621 56.100 0.003 0.000 0.955 54 R CB -0.296 30.006 30.300 0.003 0.000 0.851 54 R HN 0.366 nan 8.270 nan 0.000 0.432 55 M N 0.238 119.840 119.600 0.004 0.000 2.065 55 M HA -0.175 4.305 4.480 -0.001 0.000 0.259 55 M C 2.105 178.409 176.300 0.007 0.000 1.069 55 M CA 1.728 57.031 55.300 0.005 0.000 1.110 55 M CB -0.385 32.218 32.600 0.004 0.000 1.328 55 M HN 0.058 nan 8.290 nan 0.000 0.405 56 V N -0.356 119.562 119.914 0.007 0.000 2.407 56 V HA -0.261 3.858 4.120 -0.001 0.000 0.248 56 V C 2.284 178.383 176.094 0.009 0.000 1.055 56 V CA 2.114 64.419 62.300 0.009 0.000 1.049 56 V CB -1.253 30.575 31.823 0.007 0.000 0.662 56 V HN 0.491 nan 8.190 nan 0.000 0.455 57 T N -0.298 114.260 114.554 0.007 0.000 2.833 57 T HA -0.168 4.182 4.350 -0.001 0.000 0.269 57 T C 2.135 176.840 174.700 0.008 0.000 1.054 57 T CA 1.781 63.885 62.100 0.007 0.000 1.135 57 T CB -0.208 68.663 68.868 0.005 0.000 0.869 57 T HN 0.517 nan 8.240 nan 0.000 0.466 58 S N 1.193 116.897 115.700 0.008 0.000 2.355 58 S HA 0.075 4.544 4.470 -0.001 0.000 0.222 58 S C 2.023 176.630 174.600 0.011 0.000 1.031 58 S CA 0.768 58.972 58.200 0.008 0.000 0.993 58 S CB -0.393 62.811 63.200 0.006 0.000 0.859 58 S HN 0.360 nan 8.310 nan 0.000 0.453 59 L N 1.178 122.409 121.223 0.013 0.000 2.017 59 L HA -0.048 4.291 4.340 -0.001 0.000 0.208 59 L C 1.794 178.677 176.870 0.021 0.000 1.073 59 L CA 1.080 55.931 54.840 0.019 0.000 0.745 59 L CB -0.540 41.532 42.059 0.022 0.000 0.894 59 L HN 0.287 nan 8.230 nan 0.000 0.432 60 L N -0.478 120.755 121.223 0.017 0.000 2.650 60 L HA -0.073 4.267 4.340 -0.001 0.000 0.235 60 L C 1.311 178.189 176.870 0.014 0.000 1.149 60 L CA 0.490 55.339 54.840 0.016 0.000 0.887 60 L CB -0.373 41.693 42.059 0.012 0.000 1.021 60 L HN 0.338 nan 8.230 nan 0.000 0.441 61 E N -0.094 120.114 120.200 0.013 0.000 2.526 61 E HA 0.099 4.448 4.350 -0.001 0.000 0.208 61 E C -0.001 176.607 176.600 0.012 0.000 0.997 61 E CA -0.069 56.338 56.400 0.011 0.000 0.961 61 E CB 0.559 30.264 29.700 0.008 0.000 1.030 61 E HN 0.322 nan 8.360 nan 0.000 0.483 62 K N 2.455 122.865 120.400 0.016 0.000 2.266 62 K HA 0.146 4.465 4.320 -0.001 0.000 0.274 62 K C -1.894 174.720 176.600 0.022 0.000 1.090 62 K CA -1.763 54.534 56.287 0.017 0.000 0.925 62 K CB 1.277 33.788 32.500 0.018 0.000 1.225 62 K HN -0.124 nan 8.250 nan 0.000 0.458 63 P HA -0.286 nan 4.420 nan 0.000 0.218 63 P C 1.077 178.396 177.300 0.031 0.000 1.146 63 P CA 1.430 64.543 63.100 0.021 0.000 0.820 63 P CB 0.249 31.959 31.700 0.016 0.000 0.778 64 S N -0.602 115.117 115.700 0.031 0.000 2.345 64 S HA -0.094 4.375 4.470 -0.001 0.000 0.220 64 S C 2.138 176.781 174.600 0.071 0.000 1.031 64 S CA 1.248 59.473 58.200 0.042 0.000 0.996 64 S CB -1.723 61.491 63.200 0.024 0.000 0.882 64 S HN -0.020 nan 8.310 nan 0.000 0.445 65 V N 2.192 122.144 119.914 0.063 0.000 2.287 65 V HA -0.166 3.953 4.120 -0.001 0.000 0.248 65 V C 2.723 178.888 176.094 0.118 0.000 1.053 65 V CA 1.808 64.167 62.300 0.098 0.000 1.027 65 V CB -0.932 30.931 31.823 0.066 0.000 0.646 65 V HN 0.459 nan 8.190 nan 0.000 0.447 66 V N 0.327 120.281 119.914 0.068 0.000 2.332 66 V HA -0.301 3.818 4.120 -0.001 0.000 0.248 66 V C 2.704 178.822 176.094 0.039 0.000 1.055 66 V CA 2.128 64.454 62.300 0.045 0.000 1.038 66 V CB -1.271 30.567 31.823 0.026 0.000 0.651 66 V HN 0.576 nan 8.190 nan 0.000 0.450 67 A N -0.736 122.117 122.820 0.054 0.000 1.877 67 A HA -0.279 4.040 4.320 -0.001 0.000 0.216 67 A C 2.183 179.801 177.584 0.057 0.000 1.186 67 A CA 2.213 54.278 52.037 0.046 0.000 0.620 67 A CB -0.802 18.231 19.000 0.055 0.000 0.822 67 A HN 0.656 nan 8.150 nan 0.000 0.443 68 Y N 0.703 121.003 120.300 -0.000 0.000 2.114 68 Y HA -0.151 4.399 4.550 -0.000 0.000 0.284 68 Y C 1.855 177.755 175.900 -0.000 0.000 1.143 68 Y CA 1.825 59.925 58.100 -0.000 0.000 1.135 68 Y CB -0.532 37.928 38.460 -0.000 0.000 0.980 68 Y HN 0.189 nan 8.280 nan 0.000 0.499 69 L N 0.630 121.747 121.223 -0.177 0.000 2.351 69 L HA -0.206 4.134 4.340 -0.001 0.000 0.220 69 L C 1.886 178.615 176.870 -0.235 0.000 1.127 69 L CA 2.029 56.720 54.840 -0.249 0.000 0.786 69 L CB -0.531 41.507 42.059 -0.036 0.000 0.914 69 L HN 0.562 nan 8.230 nan 0.000 0.443 70 E N -1.581 118.511 120.200 -0.180 0.000 2.536 70 E HA 0.384 4.733 4.350 -0.001 0.000 0.220 70 E C 0.829 177.361 176.600 -0.114 0.000 0.876 70 E CA 0.410 56.734 56.400 -0.126 0.000 1.190 70 E CB 0.997 30.657 29.700 -0.066 0.000 1.191 70 E HN 0.163 nan 8.360 nan 0.000 0.557 71 G N 0.000 108.733 108.800 -0.112 0.000 5.446 71 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 71 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 71 G CA 0.000 45.062 45.100 -0.064 0.000 0.502 71 G HN 0.000 nan 8.290 nan 0.000 0.925