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_R DATA FIRST_RESID 6 DATA SEQUENCE DTPTAccFSY TSRQIPQNFI AAYFETSSQc SKPGVIFLTK RSRQVcADPS DATA SEQUENCE EEWVQKYVSD LEL 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 6 D HA 0.000 nan 4.640 nan 0.000 0.175 6 D C 0.000 176.299 176.300 -0.002 0.000 2.045 6 D CA 0.000 53.998 54.000 -0.004 0.000 0.868 6 D CB 0.000 40.800 40.800 -0.001 0.000 0.688 7 T N -1.949 112.602 114.554 -0.005 0.000 2.766 7 T HA 0.612 4.962 4.350 -0.000 0.000 0.295 7 T C -1.573 173.128 174.700 0.002 0.000 1.024 7 T CA -0.836 61.262 62.100 -0.003 0.000 1.018 7 T CB 0.255 69.117 68.868 -0.011 0.000 1.002 7 T HN -0.041 nan 8.240 nan 0.000 0.532 8 P HA 0.316 nan 4.420 nan 0.000 0.271 8 P C -0.450 176.862 177.300 0.020 0.000 1.244 8 P CA -0.394 62.718 63.100 0.020 0.000 0.793 8 P CB 0.204 31.920 31.700 0.027 0.000 0.984 9 T N -2.150 112.424 114.554 0.033 0.000 2.890 9 T HA 0.680 5.030 4.350 -0.000 0.000 0.295 9 T C -0.328 174.407 174.700 0.059 0.000 0.993 9 T CA -0.859 61.265 62.100 0.039 0.000 0.979 9 T CB 0.699 69.584 68.868 0.029 0.000 0.967 9 T HN 0.477 nan 8.240 nan 0.000 0.441 10 A N 2.785 125.661 122.820 0.094 0.000 2.498 10 A HA 0.593 4.913 4.320 -0.000 0.000 0.239 10 A C 0.480 178.078 177.584 0.024 0.000 1.068 10 A CA -0.413 51.681 52.037 0.094 0.000 0.766 10 A CB -0.565 18.549 19.000 0.190 0.000 1.003 10 A HN 1.138 nan 8.150 nan 0.000 0.497 11 c N -0.034 118.531 118.600 -0.058 0.000 3.291 11 c HA 0.666 5.236 4.570 -0.000 0.000 0.316 11 c C -0.199 173.689 174.090 -0.337 0.000 1.391 11 c CA -0.717 55.481 56.329 -0.219 0.000 1.394 11 c CB 1.228 43.550 42.510 -0.314 0.000 1.744 11 c HN 0.972 nan 8.230 nan 0.000 0.461 12 c N 0.354 118.651 118.600 -0.504 0.000 2.529 12 c HA 0.764 5.333 4.570 -0.000 0.000 0.329 12 c C 0.103 173.689 174.090 -0.840 0.000 1.194 12 c CA -0.208 55.836 56.329 -0.476 0.000 1.779 12 c CB 0.519 42.889 42.510 -0.234 0.000 2.322 12 c HN 0.925 nan 8.230 nan 0.000 0.500 13 F N 0.469 120.275 119.950 -0.241 0.000 2.912 13 F HA 0.192 4.719 4.527 0.000 0.000 0.357 13 F C 1.131 176.710 175.800 -0.368 0.000 1.003 13 F CA 0.054 57.901 58.000 -0.254 0.000 1.132 13 F CB 0.021 38.941 39.000 -0.133 0.000 1.055 13 F HN 0.587 nan 8.300 nan 0.000 0.572 14 S N -0.880 114.659 115.700 -0.268 0.000 2.541 14 S HA 0.690 5.160 4.470 -0.000 0.000 0.280 14 S C -1.281 173.094 174.600 -0.374 0.000 1.112 14 S CA -0.514 57.504 58.200 -0.304 0.000 0.925 14 S CB 1.468 64.624 63.200 -0.074 0.000 1.067 14 S HN 0.101 nan 8.310 nan 0.000 0.479 15 Y N 0.727 121.061 120.300 0.057 0.000 2.360 15 Y HA 0.519 5.069 4.550 0.000 0.000 0.337 15 Y C 1.356 177.320 175.900 0.106 0.000 1.039 15 Y CA -0.880 57.259 58.100 0.065 0.000 1.109 15 Y CB 1.759 40.249 38.460 0.049 0.000 1.201 15 Y HN 0.789 nan 8.280 nan 0.000 0.458 16 T N 0.742 115.481 114.554 0.309 0.000 2.855 16 T HA 0.017 4.367 4.350 -0.000 0.000 0.322 16 T C 0.997 175.864 174.700 0.279 0.000 1.088 16 T CA 0.608 62.866 62.100 0.264 0.000 1.104 16 T CB 0.296 69.345 68.868 0.302 0.000 0.996 16 T HN 0.853 nan 8.240 nan 0.000 0.549 17 S N 1.464 117.274 115.700 0.183 0.000 2.632 17 S HA 0.237 4.707 4.470 -0.000 0.000 0.237 17 S C 0.211 174.842 174.600 0.050 0.000 1.037 17 S CA -0.738 57.547 58.200 0.143 0.000 1.009 17 S CB 0.213 63.473 63.200 0.100 0.000 0.974 17 S HN 0.799 nan 8.310 nan 0.000 0.544 18 R N 1.828 122.324 120.500 -0.007 0.000 2.393 18 R HA 0.555 4.895 4.340 -0.000 0.000 0.310 18 R C -0.479 175.558 176.300 -0.438 0.000 0.968 18 R CA -0.690 55.314 56.100 -0.160 0.000 0.867 18 R CB 0.261 30.505 30.300 -0.094 0.000 1.124 18 R HN 0.230 nan 8.270 nan 0.000 0.450 19 Q N 3.049 122.359 119.800 -0.816 0.000 2.263 19 Q HA 0.069 4.409 4.340 -0.000 0.000 0.289 19 Q C -0.644 174.881 176.000 -0.791 0.000 1.061 19 Q CA 0.123 54.968 55.803 -1.598 0.000 0.927 19 Q CB 0.518 28.462 28.738 -1.323 0.000 1.154 19 Q HN 0.710 nan 8.270 nan 0.000 0.378 20 I N 7.596 127.778 120.570 -0.646 0.000 2.371 20 I HA 0.202 4.372 4.170 -0.000 0.000 0.290 20 I C -1.949 174.217 176.117 0.081 0.000 1.028 20 I CA -2.478 58.794 61.300 -0.046 0.000 1.345 20 I CB 1.096 39.214 38.000 0.196 0.000 1.407 20 I HN 0.569 nan 8.210 nan 0.000 0.501 21 P HA -0.127 nan 4.420 nan 0.000 0.255 21 P C 0.448 177.660 177.300 -0.146 0.000 1.161 21 P CA 0.439 63.453 63.100 -0.143 0.000 0.768 21 P CB 0.354 31.773 31.700 -0.469 0.000 0.746 22 Q N 3.965 123.684 119.800 -0.134 0.000 2.197 22 Q HA -0.280 4.060 4.340 -0.000 0.000 0.207 22 Q C 1.163 176.940 176.000 -0.372 0.000 0.984 22 Q CA 1.875 57.375 55.803 -0.506 0.000 0.869 22 Q CB -0.286 28.029 28.738 -0.706 0.000 0.906 22 Q HN 0.487 nan 8.270 nan 0.000 0.426 23 N N -1.012 117.498 118.700 -0.316 0.000 2.512 23 N HA -0.052 4.688 4.740 -0.000 0.000 0.183 23 N C 0.862 176.314 175.510 -0.097 0.000 1.073 23 N CA 0.334 53.243 53.050 -0.235 0.000 0.911 23 N CB 0.023 38.351 38.487 -0.264 0.000 0.964 23 N HN 0.274 nan 8.380 nan 0.000 0.447 24 F N 0.734 120.647 119.950 -0.061 0.000 2.558 24 F HA 0.124 4.651 4.527 0.000 0.000 0.298 24 F C 0.727 176.517 175.800 -0.017 0.000 1.119 24 F CA -0.049 57.937 58.000 -0.024 0.000 1.451 24 F CB 0.370 39.368 39.000 -0.004 0.000 1.091 24 F HN -0.076 nan 8.300 nan 0.000 0.563 25 I N 0.153 120.788 120.570 0.108 0.000 2.342 25 I HA 0.173 4.343 4.170 -0.000 0.000 0.291 25 I C 0.841 177.001 176.117 0.071 0.000 1.010 25 I CA -0.274 61.066 61.300 0.068 0.000 1.308 25 I CB 1.644 39.598 38.000 -0.076 0.000 1.400 25 I HN -0.046 nan 8.210 nan 0.000 0.488 26 A N 5.329 128.225 122.820 0.127 0.000 1.920 26 A HA 0.676 4.996 4.320 -0.000 0.000 0.209 26 A C 0.893 178.573 177.584 0.159 0.000 1.229 26 A CA 0.844 52.953 52.037 0.120 0.000 0.671 26 A CB 0.218 19.285 19.000 0.112 0.000 0.886 26 A HN 0.763 nan 8.150 nan 0.000 0.461 27 A N -2.106 120.853 122.820 0.232 0.000 2.568 27 A HA 0.690 5.010 4.320 -0.000 0.000 0.291 27 A C -1.151 176.700 177.584 0.445 0.000 1.159 27 A CA -0.077 52.139 52.037 0.299 0.000 0.679 27 A CB 0.410 19.531 19.000 0.200 0.000 1.285 27 A HN 1.363 nan 8.150 nan 0.000 0.428 28 Y N -1.663 118.772 120.300 0.224 0.000 2.625 28 Y HA 0.845 5.395 4.550 -0.000 0.000 0.338 28 Y C -1.232 174.774 175.900 0.177 0.000 1.123 28 Y CA -2.233 55.948 58.100 0.135 0.000 1.046 28 Y CB 1.030 39.535 38.460 0.075 0.000 1.299 28 Y HN 1.434 nan 8.280 nan 0.000 0.464 29 F N -0.453 119.277 119.950 -0.367 0.000 2.631 29 F HA 0.616 5.143 4.527 -0.000 0.000 0.308 29 F C -1.122 174.566 175.800 -0.186 0.000 1.097 29 F CA -1.260 56.417 58.000 -0.538 0.000 0.952 29 F CB 1.890 40.673 39.000 -0.363 0.000 1.307 29 F HN 0.794 nan 8.300 nan 0.000 0.450 30 E N 1.729 121.943 120.200 0.023 0.000 2.301 30 E HA 0.336 4.686 4.350 -0.000 0.000 0.275 30 E C -0.621 176.007 176.600 0.046 0.000 1.030 30 E CA -0.610 55.786 56.400 -0.008 0.000 0.852 30 E CB 1.395 31.131 29.700 0.061 0.000 1.060 30 E HN 0.827 nan 8.360 nan 0.000 0.401 31 T N 1.725 116.243 114.554 -0.060 0.000 2.870 31 T HA 0.067 4.417 4.350 -0.000 0.000 0.300 31 T C 0.540 175.259 174.700 0.032 0.000 0.989 31 T CA -0.597 61.506 62.100 0.005 0.000 1.139 31 T CB 1.259 70.078 68.868 -0.082 0.000 0.920 31 T HN 0.441 nan 8.240 nan 0.000 0.537 32 S N 2.646 118.386 115.700 0.067 0.000 2.631 32 S HA -0.084 4.386 4.470 -0.000 0.000 0.311 32 S C 1.578 176.182 174.600 0.006 0.000 1.254 32 S CA 0.045 58.264 58.200 0.032 0.000 1.039 32 S CB -0.144 63.074 63.200 0.030 0.000 0.753 32 S HN 1.155 nan 8.310 nan 0.000 0.494 33 S N 3.325 119.027 115.700 0.004 0.000 2.603 33 S HA -0.030 4.440 4.470 -0.000 0.000 0.229 33 S C 1.418 176.017 174.600 -0.001 0.000 0.972 33 S CA 0.626 58.825 58.200 -0.002 0.000 0.935 33 S CB -0.253 62.947 63.200 -0.000 0.000 0.769 33 S HN 0.841 nan 8.310 nan 0.000 0.536 34 Q N 0.249 120.051 119.800 0.003 0.000 2.224 34 Q HA 0.062 4.402 4.340 -0.000 0.000 0.203 34 Q C 0.457 176.461 176.000 0.006 0.000 0.970 34 Q CA 0.548 56.355 55.803 0.008 0.000 0.865 34 Q CB -0.352 28.393 28.738 0.012 0.000 0.922 34 Q HN 0.590 nan 8.270 nan 0.000 0.445 35 c N 1.216 119.809 118.600 -0.013 0.000 2.662 35 c HA -0.007 4.563 4.570 -0.000 0.000 0.420 35 c C 2.104 176.177 174.090 -0.028 0.000 1.314 35 c CA -0.002 56.301 56.329 -0.043 0.000 1.963 35 c CB 0.488 42.931 42.510 -0.112 0.000 2.686 35 c HN 0.554 nan 8.230 nan 0.000 0.609 36 S N 1.435 117.134 115.700 -0.002 0.000 2.465 36 S HA -0.089 4.381 4.470 -0.000 0.000 0.241 36 S C 0.326 174.932 174.600 0.010 0.000 1.000 36 S CA 1.122 59.346 58.200 0.039 0.000 0.964 36 S CB -0.181 63.099 63.200 0.135 0.000 0.763 36 S HN 0.844 nan 8.310 nan 0.000 0.512 37 K N 1.077 121.444 120.400 -0.056 0.000 2.477 37 K HA 0.528 4.848 4.320 -0.000 0.000 0.255 37 K C -3.280 173.300 176.600 -0.033 0.000 0.952 37 K CA -2.498 53.774 56.287 -0.024 0.000 0.826 37 K CB 1.618 34.115 32.500 -0.004 0.000 1.331 37 K HN -0.063 nan 8.250 nan 0.000 0.437 38 P HA 0.158 nan 4.420 nan 0.000 0.271 38 P C -0.711 176.581 177.300 -0.014 0.000 1.216 38 P CA -0.262 62.821 63.100 -0.027 0.000 0.776 38 P CB 0.794 32.468 31.700 -0.044 0.000 0.881 39 G N 0.461 109.222 108.800 -0.065 0.000 2.733 39 G HA2 0.527 4.487 3.960 -0.000 0.000 0.297 39 G HA3 0.527 4.487 3.960 -0.000 0.000 0.297 39 G C -1.825 172.963 174.900 -0.186 0.000 1.422 39 G CA -0.450 44.605 45.100 -0.076 0.000 0.942 39 G HN 0.350 nan 8.290 nan 0.000 0.510 40 V N 2.127 121.880 119.914 -0.269 0.000 2.448 40 V HA 0.473 4.592 4.120 -0.000 0.000 0.295 40 V C -0.235 175.544 176.094 -0.525 0.000 1.025 40 V CA -0.568 61.474 62.300 -0.430 0.000 0.859 40 V CB 1.487 32.956 31.823 -0.590 0.000 0.988 40 V HN 0.620 nan 8.190 nan 0.000 0.431 41 I N 5.496 125.686 120.570 -0.634 0.000 2.328 41 I HA 0.398 4.568 4.170 -0.000 0.000 0.287 41 I C -0.703 175.165 176.117 -0.414 0.000 1.012 41 I CA -0.216 60.748 61.300 -0.560 0.000 1.195 41 I CB 0.925 38.441 38.000 -0.807 0.000 1.350 41 I HN 0.387 nan 8.210 nan 0.000 0.464 42 F N 6.344 126.282 119.950 -0.021 0.000 2.412 42 F HA 0.325 4.852 4.527 -0.000 0.000 0.348 42 F C 0.078 175.932 175.800 0.091 0.000 1.102 42 F CA -0.576 57.480 58.000 0.092 0.000 1.196 42 F CB 0.998 40.096 39.000 0.163 0.000 1.144 42 F HN 0.270 nan 8.300 nan 0.000 0.541 43 L N 4.163 125.588 121.223 0.336 0.000 2.276 43 L HA 0.416 4.756 4.340 -0.000 0.000 0.286 43 L C 0.387 177.384 176.870 0.212 0.000 1.024 43 L CA -0.267 54.712 54.840 0.231 0.000 0.826 43 L CB 0.700 42.880 42.059 0.201 0.000 1.211 43 L HN 0.754 nan 8.230 nan 0.000 0.422 44 T N 1.024 115.681 114.554 0.171 0.000 2.802 44 T HA 0.129 4.479 4.350 -0.000 0.000 0.305 44 T C 0.926 175.688 174.700 0.104 0.000 1.053 44 T CA -0.226 61.954 62.100 0.133 0.000 1.058 44 T CB 0.492 69.409 68.868 0.082 0.000 0.988 44 T HN 0.702 nan 8.240 nan 0.000 0.539 45 K N 0.254 120.713 120.400 0.097 0.000 2.616 45 K HA 0.056 4.376 4.320 -0.000 0.000 0.192 45 K C 1.290 177.917 176.600 0.045 0.000 1.031 45 K CA 0.480 56.815 56.287 0.078 0.000 1.004 45 K CB -0.006 32.553 32.500 0.097 0.000 0.810 45 K HN 0.472 nan 8.250 nan 0.000 0.497 46 R N -0.428 120.089 120.500 0.028 0.000 2.662 46 R HA 0.168 4.508 4.340 -0.000 0.000 0.396 46 R C -0.203 176.111 176.300 0.023 0.000 1.096 46 R CA -0.075 56.030 56.100 0.008 0.000 1.081 46 R CB 0.642 30.922 30.300 -0.033 0.000 1.382 46 R HN -0.045 nan 8.270 nan 0.000 0.580 47 S N 1.000 116.726 115.700 0.044 0.000 3.521 47 S HA -0.208 4.262 4.470 -0.000 0.000 0.328 47 S C 0.300 174.933 174.600 0.056 0.000 1.165 47 S CA 0.953 59.186 58.200 0.054 0.000 0.941 47 S CB -1.008 62.217 63.200 0.041 0.000 0.951 47 S HN 0.484 nan 8.310 nan 0.000 0.539 48 R N 0.844 121.378 120.500 0.056 0.000 2.459 48 R HA 0.433 4.772 4.340 -0.000 0.000 0.281 48 R C 0.173 176.529 176.300 0.093 0.000 1.050 48 R CA -0.116 56.020 56.100 0.061 0.000 1.055 48 R CB 0.544 30.869 30.300 0.042 0.000 1.045 48 R HN 0.333 nan 8.270 nan 0.000 0.495 49 Q N 1.636 121.490 119.800 0.090 0.000 2.316 49 Q HA 0.467 4.807 4.340 -0.000 0.000 0.264 49 Q C -1.602 174.457 176.000 0.098 0.000 0.987 49 Q CA -0.668 55.195 55.803 0.099 0.000 0.852 49 Q CB 2.638 31.427 28.738 0.085 0.000 1.287 49 Q HN 0.276 nan 8.270 nan 0.000 0.448 50 V N 2.956 122.946 119.914 0.127 0.000 2.668 50 V HA 0.316 4.436 4.120 -0.000 0.000 0.304 50 V C -0.834 175.342 176.094 0.136 0.000 1.071 50 V CA -0.574 61.819 62.300 0.154 0.000 0.894 50 V CB 1.545 33.501 31.823 0.223 0.000 1.008 50 V HN 0.963 nan 8.190 nan 0.000 0.425 51 c N 5.813 124.472 118.600 0.098 0.000 2.601 51 c HA 0.824 5.394 4.570 -0.000 0.000 0.409 51 c C 0.749 174.967 174.090 0.214 0.000 1.293 51 c CA 0.335 56.716 56.329 0.086 0.000 2.101 51 c CB 0.030 42.574 42.510 0.057 0.000 2.639 51 c HN 1.110 nan 8.230 nan 0.000 0.592 52 A N 2.185 125.079 122.820 0.123 0.000 2.515 52 A HA 0.567 4.887 4.320 -0.000 0.000 0.298 52 A C -1.007 176.382 177.584 -0.324 0.000 1.059 52 A CA -0.364 51.702 52.037 0.048 0.000 0.698 52 A CB 0.821 19.817 19.000 -0.007 0.000 1.289 52 A HN 0.755 nan 8.150 nan 0.000 0.404 53 D N 2.282 122.333 120.400 -0.582 0.000 2.348 53 D HA 0.285 4.925 4.640 -0.000 0.000 0.259 53 D C -1.613 174.321 176.300 -0.610 0.000 1.296 53 D CA -1.475 51.914 54.000 -1.019 0.000 0.931 53 D CB 1.045 41.430 40.800 -0.692 0.000 1.067 53 D HN 0.110 nan 8.370 nan 0.000 0.503 54 P HA -0.093 nan 4.420 nan 0.000 0.228 54 P C 0.916 178.047 177.300 -0.282 0.000 1.151 54 P CA 0.720 63.605 63.100 -0.359 0.000 0.770 54 P CB 0.167 31.703 31.700 -0.272 0.000 0.786 55 S N -2.644 112.889 115.700 -0.280 0.000 2.575 55 S HA 0.086 4.556 4.470 -0.000 0.000 0.215 55 S C 0.723 175.218 174.600 -0.176 0.000 0.966 55 S CA -0.187 57.900 58.200 -0.188 0.000 0.911 55 S CB -0.468 62.642 63.200 -0.149 0.000 0.780 55 S HN 0.091 nan 8.310 nan 0.000 0.514 56 E N 1.289 121.341 120.200 -0.246 0.000 2.319 56 E HA 0.216 4.566 4.350 -0.000 0.000 0.268 56 E C 0.457 176.919 176.600 -0.230 0.000 1.050 56 E CA -0.290 55.985 56.400 -0.207 0.000 0.878 56 E CB 1.103 30.655 29.700 -0.246 0.000 1.066 56 E HN 0.373 nan 8.360 nan 0.000 0.406 57 E N 2.982 123.128 120.200 -0.091 0.000 2.016 57 E HA -0.137 4.213 4.350 -0.000 0.000 0.190 57 E C 1.882 178.443 176.600 -0.066 0.000 0.985 57 E CA 1.170 57.541 56.400 -0.047 0.000 0.802 57 E CB -0.072 29.648 29.700 0.033 0.000 0.762 57 E HN 0.713 nan 8.360 nan 0.000 0.448 58 W N 0.601 121.813 121.300 -0.147 0.000 2.350 58 W HA -0.140 4.520 4.660 -0.000 0.000 0.289 58 W C 1.402 177.699 176.519 -0.370 0.000 1.215 58 W CA 0.568 57.745 57.345 -0.279 0.000 1.236 58 W CB -1.032 28.195 29.460 -0.388 0.000 1.130 58 W HN -0.051 nan 8.180 nan 0.000 0.541 59 V N 1.848 121.111 119.914 -1.086 0.000 2.307 59 V HA -0.332 3.788 4.120 -0.000 0.000 0.245 59 V C 2.761 178.693 176.094 -0.271 0.000 1.045 59 V CA 2.708 64.504 62.300 -0.840 0.000 1.024 59 V CB -1.187 30.118 31.823 -0.862 0.000 0.651 59 V HN 0.191 nan 8.190 nan 0.000 0.449 60 Q N 0.581 120.235 119.800 -0.242 0.000 2.187 60 Q HA -0.133 4.207 4.340 -0.000 0.000 0.199 60 Q C 2.190 178.161 176.000 -0.048 0.000 0.957 60 Q CA 1.654 57.375 55.803 -0.138 0.000 0.857 60 Q CB -0.419 28.242 28.738 -0.128 0.000 0.929 60 Q HN 0.582 nan 8.270 nan 0.000 0.453 61 K N -0.657 119.742 120.400 -0.002 0.000 2.020 61 K HA -0.232 4.088 4.320 -0.000 0.000 0.212 61 K C 1.907 178.632 176.600 0.207 0.000 1.050 61 K CA 1.785 58.133 56.287 0.101 0.000 0.929 61 K CB -0.474 32.121 32.500 0.159 0.000 0.714 61 K HN 0.433 nan 8.250 nan 0.000 0.443 62 Y N 0.289 120.588 120.300 -0.002 0.000 2.181 62 Y HA -0.237 4.313 4.550 -0.000 0.000 0.288 62 Y C 2.455 178.342 175.900 -0.023 0.000 1.146 62 Y CA 0.659 58.761 58.100 0.003 0.000 1.164 62 Y CB 0.071 38.510 38.460 -0.035 0.000 0.982 62 Y HN -0.082 nan 8.280 nan 0.000 0.515 63 V N -0.971 118.986 119.914 0.071 0.000 2.295 63 V HA -0.319 3.800 4.120 -0.000 0.000 0.246 63 V C 2.452 178.383 176.094 -0.272 0.000 1.049 63 V CA 2.012 64.112 62.300 -0.334 0.000 1.024 63 V CB -0.746 30.793 31.823 -0.473 0.000 0.648 63 V HN 0.385 nan 8.190 nan 0.000 0.447 64 S N -0.031 115.599 115.700 -0.117 0.000 2.353 64 S HA -0.255 4.215 4.470 -0.000 0.000 0.222 64 S C 1.758 176.337 174.600 -0.034 0.000 1.035 64 S CA 2.097 60.258 58.200 -0.064 0.000 1.025 64 S CB -0.493 62.690 63.200 -0.028 0.000 0.902 64 S 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