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 2x6g_1_M DATA FIRST_RESID 7 DATA SEQUENCE TPTAccFSYT SRQIPQNFIA AYFETSSQcS KPGVIFLTKR SRQVcADPSE DATA SEQUENCE EWVQKYVSDL EL 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 7 T HA 0.000 nan 4.350 nan 0.000 0.228 7 T C 0.000 174.688 174.700 -0.020 0.000 1.109 7 T CA 0.000 62.087 62.100 -0.022 0.000 1.349 7 T CB 0.000 68.849 68.868 -0.031 0.000 0.612 8 P HA 0.490 nan 4.420 nan 0.000 0.279 8 P C -0.420 176.866 177.300 -0.023 0.000 1.239 8 P CA -0.296 62.797 63.100 -0.013 0.000 0.789 8 P CB 0.808 32.503 31.700 -0.007 0.000 0.933 9 T N -1.038 113.505 114.554 -0.018 0.000 2.902 9 T HA 0.690 5.069 4.350 0.048 0.000 0.283 9 T C -0.086 174.597 174.700 -0.028 0.000 1.009 9 T CA -0.891 61.190 62.100 -0.031 0.000 1.051 9 T CB 1.222 70.072 68.868 -0.030 0.000 0.999 9 T HN 0.463 nan 8.240 nan 0.000 0.474 10 A N 1.702 124.494 122.820 -0.047 0.000 2.331 10 A HA 0.628 4.976 4.320 0.048 0.000 0.283 10 A C 0.192 177.728 177.584 -0.081 0.000 1.142 10 A CA -0.715 51.294 52.037 -0.048 0.000 0.812 10 A CB -0.267 18.703 19.000 -0.050 0.000 1.074 10 A HN 1.051 nan 8.150 nan 0.000 0.497 11 c N 0.515 119.039 118.600 -0.126 0.000 2.889 11 c HA 0.662 5.261 4.570 0.048 0.000 0.307 11 c C -0.176 173.673 174.090 -0.400 0.000 1.251 11 c CA -0.596 55.550 56.329 -0.306 0.000 1.593 11 c CB 1.317 43.545 42.510 -0.470 0.000 2.104 11 c HN 0.869 nan 8.230 nan 0.000 0.476 12 c N 1.567 119.868 118.600 -0.498 0.000 2.319 12 c HA 0.534 5.132 4.570 0.048 0.000 0.323 12 c C 0.396 174.099 174.090 -0.644 0.000 1.277 12 c CA -0.323 55.765 56.329 -0.401 0.000 1.517 12 c CB -0.617 41.810 42.510 -0.138 0.000 2.206 12 c HN 0.913 nan 8.230 nan 0.000 0.486 13 F N 1.363 121.226 119.950 -0.146 0.000 2.724 13 F HA 0.181 4.738 4.527 0.050 0.000 0.306 13 F C 1.467 177.109 175.800 -0.264 0.000 1.100 13 F CA 0.072 57.964 58.000 -0.179 0.000 1.255 13 F CB 0.072 39.014 39.000 -0.097 0.000 1.072 13 F HN 0.600 nan 8.300 nan 0.000 0.589 14 S N -1.598 114.010 115.700 -0.154 0.000 2.667 14 S HA 0.695 5.193 4.470 0.048 0.000 0.292 14 S C -1.292 173.152 174.600 -0.259 0.000 1.126 14 S CA -0.580 57.498 58.200 -0.203 0.000 0.881 14 S CB 1.839 65.031 63.200 -0.014 0.000 1.132 14 S HN 0.083 nan 8.310 nan 0.000 0.492 15 Y N -0.041 120.305 120.300 0.076 0.000 2.425 15 Y HA 0.496 5.073 4.550 0.046 0.000 0.344 15 Y C 0.854 176.825 175.900 0.119 0.000 0.969 15 Y CA -1.068 57.083 58.100 0.086 0.000 1.052 15 Y CB 2.278 40.778 38.460 0.067 0.000 1.215 15 Y HN 0.812 nan 8.280 nan 0.000 0.451 16 T N 0.575 115.331 114.554 0.338 0.000 2.940 16 T HA -0.032 4.346 4.350 0.048 0.000 0.309 16 T C 1.175 176.032 174.700 0.262 0.000 1.056 16 T CA 0.413 62.673 62.100 0.266 0.000 1.137 16 T CB 0.930 69.963 68.868 0.276 0.000 0.976 16 T HN 0.812 nan 8.240 nan 0.000 0.547 17 S N 3.157 118.965 115.700 0.179 0.000 2.371 17 S HA 0.143 4.641 4.470 0.048 0.000 0.221 17 S C 0.710 175.380 174.600 0.117 0.000 1.036 17 S CA 0.531 58.819 58.200 0.148 0.000 0.965 17 S CB -0.007 63.252 63.200 0.098 0.000 0.845 17 S HN 0.748 nan 8.310 nan 0.000 0.475 18 R N 1.609 122.134 120.500 0.041 0.000 2.368 18 R HA 0.378 4.747 4.340 0.048 0.000 0.302 18 R C -0.265 175.851 176.300 -0.307 0.000 1.002 18 R CA -0.489 55.557 56.100 -0.089 0.000 0.929 18 R CB 0.712 30.960 30.300 -0.087 0.000 1.073 18 R HN 0.314 nan 8.270 nan 0.000 0.464 19 Q N 2.655 122.040 119.800 -0.692 0.000 2.398 19 Q HA -0.083 4.285 4.340 0.048 0.000 0.329 19 Q C -0.614 174.848 176.000 -0.897 0.000 1.079 19 Q CA 0.424 55.302 55.803 -1.542 0.000 1.041 19 Q CB 0.413 28.350 28.738 -1.335 0.000 1.084 19 Q HN 0.499 nan 8.270 nan 0.000 0.386 20 I N 7.683 127.685 120.570 -0.947 0.000 2.441 20 I HA 0.149 4.348 4.170 0.048 0.000 0.287 20 I C -1.914 174.069 176.117 -0.223 0.000 1.049 20 I CA -2.302 58.805 61.300 -0.322 0.000 1.381 20 I CB 0.856 38.812 38.000 -0.073 0.000 1.409 20 I HN 0.572 nan 8.210 nan 0.000 0.523 21 P HA -0.080 nan 4.420 nan 0.000 0.258 21 P C 0.307 177.340 177.300 -0.446 0.000 1.187 21 P CA 0.277 63.078 63.100 -0.499 0.000 0.767 21 P CB 0.439 31.487 31.700 -1.085 0.000 0.770 22 Q N 3.692 123.288 119.800 -0.340 0.000 2.181 22 Q HA -0.248 4.120 4.340 0.048 0.000 0.205 22 Q C 0.983 176.758 176.000 -0.375 0.000 0.980 22 Q CA 1.812 57.297 55.803 -0.530 0.000 0.862 22 Q CB -0.256 28.003 28.738 -0.799 0.000 0.905 22 Q HN 0.433 nan 8.270 nan 0.000 0.429 23 N N -0.793 117.701 118.700 -0.344 0.000 2.512 23 N HA -0.055 4.713 4.740 0.048 0.000 0.183 23 N C 0.690 176.216 175.510 0.027 0.000 1.073 23 N CA 0.713 53.654 53.050 -0.182 0.000 0.911 23 N CB 0.022 38.410 38.487 -0.166 0.000 0.964 23 N HN 0.298 nan 8.380 nan 0.000 0.447 24 F N 0.547 120.456 119.950 -0.068 0.000 2.558 24 F HA 0.088 4.640 4.527 0.043 0.000 0.298 24 F C 0.518 176.308 175.800 -0.018 0.000 1.119 24 F CA -0.279 57.703 58.000 -0.030 0.000 1.451 24 F CB 0.191 39.183 39.000 -0.013 0.000 1.091 24 F HN -0.031 nan 8.300 nan 0.000 0.563 25 I N 1.112 121.746 120.570 0.105 0.000 2.452 25 I HA 0.046 4.244 4.170 0.048 0.000 0.287 25 I C 1.021 177.179 176.117 0.068 0.000 1.079 25 I CA 0.157 61.498 61.300 0.069 0.000 1.387 25 I CB 0.648 38.614 38.000 -0.056 0.000 1.404 25 I HN -0.004 nan 8.210 nan 0.000 0.522 26 A N 5.504 128.386 122.820 0.103 0.000 1.973 26 A HA 0.658 5.007 4.320 0.048 0.000 0.210 26 A C 0.952 178.578 177.584 0.071 0.000 1.200 26 A CA 0.877 52.963 52.037 0.082 0.000 0.707 26 A CB 0.275 19.331 19.000 0.093 0.000 0.862 26 A HN 0.824 nan 8.150 nan 0.000 0.461 27 A N -1.913 120.949 122.820 0.069 0.000 2.540 27 A HA 0.600 4.949 4.320 0.048 0.000 0.291 27 A C -1.376 176.133 177.584 -0.125 0.000 1.083 27 A CA -0.135 51.872 52.037 -0.048 0.000 0.650 27 A CB 0.227 19.130 19.000 -0.162 0.000 1.292 27 A HN 1.355 nan 8.150 nan 0.000 0.435 28 Y N -1.156 118.812 120.300 -0.553 0.000 2.524 28 Y HA 0.877 5.461 4.550 0.057 0.000 0.347 28 Y C -1.638 173.667 175.900 -0.992 0.000 1.005 28 Y CA -1.960 55.763 58.100 -0.628 0.000 1.025 28 Y CB 1.158 39.503 38.460 -0.192 0.000 1.275 28 Y HN 0.663 nan 8.280 nan 0.000 0.460 29 F N 0.475 120.279 119.950 -0.243 0.000 2.613 29 F HA 0.568 5.100 4.527 0.009 0.000 0.314 29 F C -0.376 175.346 175.800 -0.130 0.000 1.075 29 F CA -1.213 56.593 58.000 -0.323 0.000 0.945 29 F CB 2.065 40.951 39.000 -0.191 0.000 1.310 29 F HN 0.491 nan 8.300 nan 0.000 0.467 30 E N 0.524 120.770 120.200 0.078 0.000 2.242 30 E HA 0.389 4.767 4.350 0.048 0.000 0.275 30 E C -0.588 176.033 176.600 0.035 0.000 1.002 30 E CA -0.772 55.662 56.400 0.055 0.000 0.841 30 E CB 1.789 31.520 29.700 0.053 0.000 1.109 30 E HN 0.701 nan 8.360 nan 0.000 0.394 31 T N -0.350 114.208 114.554 0.006 0.000 2.913 31 T HA 0.082 4.460 4.350 0.048 0.000 0.297 31 T C 0.585 175.269 174.700 -0.026 0.000 1.029 31 T CA -0.861 61.226 62.100 -0.021 0.000 1.104 31 T CB 1.421 70.259 68.868 -0.049 0.000 0.964 31 T HN 0.345 nan 8.240 nan 0.000 0.532 32 S N 1.541 117.220 115.700 -0.036 0.000 2.573 32 S HA -0.006 4.493 4.470 0.048 0.000 0.297 32 S C 1.640 176.223 174.600 -0.028 0.000 1.280 32 S CA -0.081 58.101 58.200 -0.030 0.000 1.061 32 S CB -0.133 63.047 63.200 -0.032 0.000 0.812 32 S HN 1.124 nan 8.310 nan 0.000 0.500 33 S N 3.548 119.237 115.700 -0.018 0.000 2.547 33 S HA -0.090 4.408 4.470 0.048 0.000 0.235 33 S C 1.485 176.078 174.600 -0.012 0.000 0.980 33 S CA 0.831 59.023 58.200 -0.014 0.000 0.941 33 S CB -0.340 62.855 63.200 -0.008 0.000 0.763 33 S HN 0.857 nan 8.310 nan 0.000 0.532 34 Q N 0.117 119.909 119.800 -0.013 0.000 2.224 34 Q HA 0.032 4.400 4.340 0.048 0.000 0.203 34 Q C 0.720 176.716 176.000 -0.006 0.000 0.970 34 Q CA 0.668 56.467 55.803 -0.006 0.000 0.865 34 Q CB -0.350 28.385 28.738 -0.005 0.000 0.922 34 Q HN 0.637 nan 8.270 nan 0.000 0.445 35 c N 0.526 119.109 118.600 -0.029 0.000 2.745 35 c HA -0.018 4.581 4.570 0.048 0.000 0.387 35 c C 2.257 176.331 174.090 -0.025 0.000 1.312 35 c CA 0.032 56.329 56.329 -0.053 0.000 2.204 35 c CB 0.645 43.067 42.510 -0.146 0.000 2.686 35 c HN 0.543 nan 8.230 nan 0.000 0.705 36 S N 0.735 116.434 115.700 -0.002 0.000 2.377 36 S HA -0.031 4.468 4.470 0.048 0.000 0.223 36 S C 0.351 174.957 174.600 0.011 0.000 1.030 36 S CA 0.784 59.005 58.200 0.036 0.000 0.970 36 S CB -0.157 63.111 63.200 0.114 0.000 0.830 36 S HN 0.796 nan 8.310 nan 0.000 0.473 37 K N 2.149 122.528 120.400 -0.035 0.000 2.123 37 K HA 0.530 4.879 4.320 0.048 0.000 0.259 37 K C -3.013 173.584 176.600 -0.005 0.000 0.960 37 K CA -2.362 53.918 56.287 -0.011 0.000 0.872 37 K CB 0.698 33.170 32.500 -0.046 0.000 1.079 37 K HN 0.076 nan 8.250 nan 0.000 0.440 38 P HA 0.155 nan 4.420 nan 0.000 0.271 38 P C -0.603 176.751 177.300 0.091 0.000 1.218 38 P CA -0.330 62.792 63.100 0.036 0.000 0.780 38 P CB 0.843 32.554 31.700 0.018 0.000 0.901 39 G N -0.083 108.735 108.800 0.031 0.000 2.718 39 G HA2 0.533 4.522 3.960 0.048 0.000 0.295 39 G HA3 0.533 4.522 3.960 0.048 0.000 0.295 39 G C -1.887 172.988 174.900 -0.042 0.000 1.421 39 G CA -0.430 44.703 45.100 0.055 0.000 0.902 39 G HN 0.372 nan 8.290 nan 0.000 0.501 40 V N 1.808 121.653 119.914 -0.115 0.000 2.495 40 V HA 0.510 4.658 4.120 0.048 0.000 0.298 40 V C -0.258 175.698 176.094 -0.231 0.000 1.031 40 V CA -0.630 61.537 62.300 -0.222 0.000 0.871 40 V CB 1.652 33.204 31.823 -0.451 0.000 0.988 40 V HN 0.626 nan 8.190 nan 0.000 0.432 41 I N 5.047 125.535 120.570 -0.137 0.000 2.330 41 I HA 0.416 4.615 4.170 0.048 0.000 0.289 41 I C -0.878 175.200 176.117 -0.064 0.000 1.001 41 I CA -0.236 61.064 61.300 0.000 0.000 1.193 41 I CB 1.160 39.278 38.000 0.196 0.000 1.345 41 I HN 0.397 nan 8.210 nan 0.000 0.461 42 F N 6.384 126.447 119.950 0.189 0.000 2.394 42 F HA 0.381 4.931 4.527 0.038 0.000 0.340 42 F C 0.009 175.911 175.800 0.171 0.000 1.105 42 F CA -0.627 57.466 58.000 0.156 0.000 1.124 42 F CB 1.203 40.341 39.000 0.230 0.000 1.145 42 F HN 0.250 nan 8.300 nan 0.000 0.505 43 L N 3.783 125.194 121.223 0.314 0.000 2.282 43 L HA 0.510 4.879 4.340 0.048 0.000 0.288 43 L C 0.319 177.326 176.870 0.228 0.000 1.033 43 L CA -0.159 54.850 54.840 0.283 0.000 0.807 43 L CB 1.083 43.330 42.059 0.313 0.000 1.209 43 L HN 0.768 nan 8.230 nan 0.000 0.423 44 T N 0.695 115.366 114.554 0.195 0.000 2.824 44 T HA 0.310 4.688 4.350 0.048 0.000 0.277 44 T C 0.960 175.724 174.700 0.108 0.000 0.975 44 T CA -0.494 61.698 62.100 0.152 0.000 0.966 44 T CB 0.739 69.675 68.868 0.113 0.000 1.054 44 T HN 0.642 nan 8.240 nan 0.000 0.533 45 K N -0.202 120.249 120.400 0.085 0.000 2.519 45 K HA 0.043 4.392 4.320 0.048 0.000 0.196 45 K C 1.563 178.180 176.600 0.028 0.000 1.041 45 K CA 0.535 56.856 56.287 0.058 0.000 0.954 45 K CB 0.048 32.582 32.500 0.056 0.000 0.774 45 K HN 0.266 nan 8.250 nan 0.000 0.480 46 R N -0.154 120.352 120.500 0.010 0.000 2.466 46 R HA 0.178 4.547 4.340 0.048 0.000 0.279 46 R C 0.073 176.389 176.300 0.026 0.000 0.976 46 R CA -0.029 56.069 56.100 -0.003 0.000 1.081 46 R CB 0.117 30.387 30.300 -0.050 0.000 1.215 46 R HN -0.030 nan 8.270 nan 0.000 0.546 47 S N 0.831 116.567 115.700 0.059 0.000 3.521 47 S HA -0.216 4.282 4.470 0.048 0.000 0.328 47 S C 0.419 175.069 174.600 0.083 0.000 1.165 47 S CA 0.868 59.117 58.200 0.081 0.000 0.941 47 S CB -1.067 62.170 63.200 0.060 0.000 0.951 47 S HN 0.500 nan 8.310 nan 0.000 0.539 48 R N 1.003 121.553 120.500 0.083 0.000 2.441 48 R HA 0.325 4.693 4.340 0.048 0.000 0.284 48 R C -0.025 176.363 176.300 0.147 0.000 1.070 48 R CA -0.113 56.042 56.100 0.092 0.000 1.047 48 R CB 0.447 30.788 30.300 0.068 0.000 1.016 48 R HN 0.373 nan 8.270 nan 0.000 0.477 49 Q N 2.582 122.470 119.800 0.147 0.000 2.307 49 Q HA 0.394 4.762 4.340 0.048 0.000 0.262 49 Q C -1.282 174.832 176.000 0.189 0.000 0.961 49 Q CA -0.858 55.057 55.803 0.188 0.000 0.882 49 Q CB 2.601 31.433 28.738 0.157 0.000 1.264 49 Q HN 0.327 nan 8.270 nan 0.000 0.446 50 V N 1.761 121.823 119.914 0.247 0.000 2.483 50 V HA 0.276 4.424 4.120 0.048 0.000 0.297 50 V C -0.262 175.987 176.094 0.257 0.000 1.027 50 V CA -0.988 61.469 62.300 0.262 0.000 0.855 50 V CB 1.635 33.660 31.823 0.336 0.000 0.995 50 V HN 0.911 nan 8.190 nan 0.000 0.424 51 c N 4.521 123.249 118.600 0.214 0.000 2.585 51 c HA 0.763 5.361 4.570 0.048 0.000 0.406 51 c C 0.867 175.130 174.090 0.289 0.000 1.312 51 c CA 0.084 56.536 56.329 0.206 0.000 1.924 51 c CB -0.400 42.214 42.510 0.173 0.000 2.578 51 c HN 1.068 nan 8.230 nan 0.000 0.580 52 A N 2.701 125.627 122.820 0.177 0.000 2.539 52 A HA 0.599 4.948 4.320 0.048 0.000 0.296 52 A C -0.957 176.389 177.584 -0.396 0.000 1.073 52 A CA -0.389 51.658 52.037 0.017 0.000 0.700 52 A CB 0.860 19.882 19.000 0.036 0.000 1.296 52 A HN 0.750 nan 8.150 nan 0.000 0.405 53 D N 1.647 121.550 120.400 -0.827 0.000 2.358 53 D HA 0.277 4.945 4.640 0.048 0.000 0.258 53 D C -1.694 174.252 176.300 -0.591 0.000 1.223 53 D CA -1.499 51.866 54.000 -1.058 0.000 0.886 53 D CB 1.196 41.398 40.800 -0.998 0.000 1.120 53 D HN 0.080 nan 8.370 nan 0.000 0.482 54 P HA -0.090 nan 4.420 nan 0.000 0.229 54 P C 0.828 177.968 177.300 -0.267 0.000 1.150 54 P CA 0.839 63.761 63.100 -0.297 0.000 0.765 54 P CB 0.199 31.788 31.700 -0.186 0.000 0.783 55 S N -2.769 112.762 115.700 -0.282 0.000 2.540 55 S HA 0.120 4.619 4.470 0.048 0.000 0.218 55 S C 0.548 175.012 174.600 -0.226 0.000 0.977 55 S CA -0.374 57.701 58.200 -0.208 0.000 0.918 55 S CB -0.388 62.724 63.200 -0.148 0.000 0.806 55 S HN 0.087 nan 8.310 nan 0.000 0.496 56 E N 1.931 121.930 120.200 -0.335 0.000 2.283 56 E HA 0.156 4.535 4.350 0.048 0.000 0.278 56 E C 0.818 177.199 176.600 -0.364 0.000 1.027 56 E CA -0.066 56.133 56.400 -0.335 0.000 0.843 56 E CB 1.065 30.510 29.700 -0.425 0.000 1.062 56 E HN 0.625 nan 8.360 nan 0.000 0.401 57 E N 5.037 125.126 120.200 -0.186 0.000 2.065 57 E HA -0.265 4.114 4.350 0.048 0.000 0.201 57 E C 1.760 178.298 176.600 -0.103 0.000 1.016 57 E CA 1.827 58.166 56.400 -0.102 0.000 0.818 57 E CB -0.488 29.209 29.700 -0.005 0.000 0.749 57 E HN 0.841 nan 8.360 nan 0.000 0.453 58 W N 1.533 122.752 121.300 -0.135 0.000 2.342 58 W HA -0.134 4.552 4.660 0.043 0.000 0.297 58 W C 1.780 178.105 176.519 -0.323 0.000 1.213 58 W CA 0.901 58.102 57.345 -0.240 0.000 1.251 58 W CB -1.017 28.230 29.460 -0.355 0.000 1.136 58 W HN -0.028 nan 8.180 nan 0.000 0.526 59 V N 2.660 121.915 119.914 -1.098 0.000 2.287 59 V HA -0.358 3.791 4.120 0.048 0.000 0.248 59 V C 2.850 178.782 176.094 -0.269 0.000 1.053 59 V CA 2.805 64.587 62.300 -0.864 0.000 1.027 59 V CB -1.088 30.156 31.823 -0.965 0.000 0.646 59 V HN 0.262 nan 8.190 nan 0.000 0.447 60 Q N -0.245 119.404 119.800 -0.252 0.000 2.119 60 Q HA -0.187 4.181 4.340 0.048 0.000 0.201 60 Q C 2.365 178.338 176.000 -0.045 0.000 0.972 60 Q CA 1.082 56.799 55.803 -0.142 0.000 0.847 60 Q CB -0.326 28.331 28.738 -0.135 0.000 0.903 60 Q HN 0.497 nan 8.270 nan 0.000 0.433 61 K N 1.159 121.572 120.400 0.021 0.000 2.032 61 K HA -0.176 4.173 4.320 0.048 0.000 0.209 61 K C 1.867 178.599 176.600 0.219 0.000 1.048 61 K CA 1.444 57.804 56.287 0.122 0.000 0.927 61 K CB -0.276 32.339 32.500 0.192 0.000 0.712 61 K HN 0.359 nan 8.250 nan 0.000 0.441 62 Y N 0.487 120.797 120.300 0.015 0.000 2.165 62 Y HA -0.234 4.344 4.550 0.047 0.000 0.286 62 Y C 2.460 178.333 175.900 -0.044 0.000 1.155 62 Y CA 0.713 58.813 58.100 0.000 0.000 1.164 62 Y CB 0.022 38.469 38.460 -0.022 0.000 0.978 62 Y HN -0.140 nan 8.280 nan 0.000 0.513 63 V N -1.224 118.715 119.914 0.041 0.000 2.358 63 V HA -0.300 3.849 4.120 0.048 0.000 0.246 63 V C 2.398 178.346 176.094 -0.243 0.000 1.047 63 V CA 1.912 63.997 62.300 -0.359 0.000 1.035 63 V CB -0.726 30.745 31.823 -0.588 0.000 0.658 63 V HN 0.333 nan 8.190 nan 0.000 0.452 64 S N -0.129 115.506 115.700 -0.109 0.000 2.353 64 S HA -0.258 4.240 4.470 0.048 0.000 0.222 64 S C 1.777 176.357 174.600 -0.033 0.000 1.035 64 S CA 2.053 60.218 58.200 -0.057 0.000 1.025 64 S CB -0.481 62.702 63.200 -0.028 0.000 0.902 64 S HN 0.655 nan 8.310 nan 0.000 0.440 65 D N 0.803 121.189 120.400 -0.022 0.000 2.133 65 D HA -0.089 4.579 4.640 0.048 0.000 0.195 65 D C 1.855 178.141 176.300 -0.023 0.000 0.997 65 D CA 0.761 54.742 54.000 -0.031 0.000 0.840 65 D CB -0.414 40.346 40.800 -0.065 0.000 0.947 65 D HN 0.237 nan 8.370 nan 0.000 0.452 66 L N 0.945 122.160 121.223 -0.012 0.000 1.994 66 L HA -0.112 4.256 4.340 0.048 0.000 0.208 66 L C 2.186 179.094 176.870 0.063 0.000 1.071 66 L CA 1.588 56.453 54.840 0.042 0.000 0.745 66 L CB -0.826 41.305 42.059 0.119 0.000 0.892 66 L HN -0.017 nan 8.230 nan 0.000 0.431 67 E N -0.449 119.783 120.200 0.053 0.000 2.118 67 E HA -0.087 4.291 4.350 0.048 0.000 0.195 67 E C 1.009 177.634 176.600 0.040 0.000 0.992 67 E CA 0.673 57.115 56.400 0.070 0.000 0.804 67 E CB -0.019 29.712 29.700 0.051 0.000 0.741 67 E HN 0.342 nan 8.360 nan 0.000 0.458 68 L N 0.000 121.234 121.223 0.018 0.000 0.000 68 L HA 0.000 4.369 4.340 0.048 0.000 0.000 68 L CA 0.000 54.847 54.840 0.011 0.000 0.000 68 L CB 0.000 42.061 42.059 0.003 0.000 0.000 68 L HN 0.000 nan 8.230 nan 0.000 0.000