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 1o7z_1_A DATA FIRST_RESID 9 DATA SEQUENCE cTcISISNQP VNPRSLEKLE IIPASQFcPR VEIIATMKKK GEKRcLNPES DATA SEQUENCE KAIKNLLKAV S 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 9 c HA 0.000 nan 4.570 nan 0.000 0.325 9 c C 0.000 174.103 174.090 0.022 0.000 1.270 9 c CA 0.000 56.355 56.329 0.043 0.000 1.963 9 c CB 0.000 42.531 42.510 0.036 0.000 2.134 10 T N -3.008 111.556 114.554 0.015 0.000 3.051 10 T HA 0.080 4.430 4.350 0.000 0.000 0.255 10 T C 0.468 175.172 174.700 0.006 0.000 1.085 10 T CA 0.485 62.588 62.100 0.005 0.000 1.109 10 T CB -0.198 68.669 68.868 -0.002 0.000 0.921 10 T HN 0.743 nan 8.240 nan 0.000 0.488 11 c N 2.318 120.923 118.600 0.009 0.000 2.442 11 c HA 0.486 5.056 4.570 0.000 0.000 0.362 11 c C 1.704 175.798 174.090 0.008 0.000 1.242 11 c CA -0.955 55.379 56.329 0.008 0.000 1.741 11 c CB -1.371 41.145 42.510 0.009 0.000 2.378 11 c HN 0.478 nan 8.230 nan 0.000 0.549 12 I N 2.719 123.293 120.570 0.006 0.000 2.617 12 I HA -0.021 4.149 4.170 0.000 0.000 0.256 12 I C 1.372 177.492 176.117 0.005 0.000 1.167 12 I CA 1.110 62.413 61.300 0.005 0.000 1.469 12 I CB -0.292 37.711 38.000 0.004 0.000 1.098 12 I HN 0.791 nan 8.210 nan 0.000 0.436 13 S N 0.713 116.416 115.700 0.005 0.000 2.588 13 S HA 0.690 5.160 4.470 0.000 0.000 0.269 13 S C -0.942 173.661 174.600 0.004 0.000 1.157 13 S CA -1.040 57.163 58.200 0.004 0.000 0.824 13 S CB 2.038 65.240 63.200 0.003 0.000 1.126 13 S HN 0.096 nan 8.310 nan 0.000 0.464 14 I N -0.591 119.982 120.570 0.004 0.000 2.608 14 I HA 0.761 4.931 4.170 0.000 0.000 0.295 14 I C -0.280 175.839 176.117 0.003 0.000 1.049 14 I CA -0.634 60.669 61.300 0.004 0.000 1.063 14 I CB 1.362 39.365 38.000 0.005 0.000 1.248 14 I HN 0.780 nan 8.210 nan 0.000 0.424 15 S N 3.780 119.481 115.700 0.003 0.000 2.554 15 S HA 0.386 4.856 4.470 0.000 0.000 0.278 15 S C 0.422 175.023 174.600 0.003 0.000 1.242 15 S CA -0.457 57.744 58.200 0.002 0.000 1.051 15 S CB 0.556 63.757 63.200 0.002 0.000 0.986 15 S HN 0.720 nan 8.310 nan 0.000 0.502 16 N N 2.494 121.196 118.700 0.002 0.000 2.205 16 N HA 0.138 4.878 4.740 0.000 0.000 0.201 16 N C -0.479 175.032 175.510 0.002 0.000 1.128 16 N CA 0.082 53.133 53.050 0.002 0.000 0.867 16 N CB 0.442 38.930 38.487 0.002 0.000 0.996 16 N HN 0.656 nan 8.380 nan 0.000 0.503 17 Q N 1.253 121.054 119.800 0.002 0.000 2.286 17 Q HA 0.287 4.627 4.340 0.000 0.000 0.257 17 Q C -2.256 173.745 176.000 0.001 0.000 0.941 17 Q CA -1.540 54.264 55.803 0.001 0.000 0.912 17 Q CB 0.730 29.469 28.738 0.001 0.000 1.192 17 Q HN 0.020 nan 8.270 nan 0.000 0.410 18 P HA -0.024 nan 4.420 nan 0.000 0.265 18 P C -1.183 176.118 177.300 0.001 0.000 1.193 18 P CA 0.023 63.123 63.100 0.001 0.000 0.765 18 P CB 0.562 32.263 31.700 0.001 0.000 0.823 19 V N 3.487 123.402 119.914 0.001 0.000 2.394 19 V HA 0.194 4.314 4.120 0.000 0.000 0.282 19 V C 0.529 176.623 176.094 0.001 0.000 1.031 19 V CA -0.656 61.645 62.300 0.001 0.000 0.881 19 V CB 1.166 32.990 31.823 0.001 0.000 0.982 19 V HN 0.510 nan 8.190 nan 0.000 0.451 20 N N 8.052 126.752 118.700 0.001 0.000 2.406 20 N HA 0.168 4.908 4.740 0.000 0.000 0.265 20 N C -0.944 174.567 175.510 0.001 0.000 1.203 20 N CA -1.524 51.527 53.050 0.001 0.000 0.945 20 N CB 1.049 39.537 38.487 0.001 0.000 1.165 20 N HN 0.344 nan 8.380 nan 0.000 0.485 21 P HA -0.210 nan 4.420 nan 0.000 0.219 21 P C 0.449 177.749 177.300 0.001 0.000 1.144 21 P CA 1.141 64.242 63.100 0.001 0.000 0.806 21 P CB 0.302 32.003 31.700 0.001 0.000 0.771 22 R N 0.013 120.513 120.500 0.001 0.000 2.275 22 R HA 0.071 4.411 4.340 0.000 0.000 0.199 22 R C 2.183 178.483 176.300 0.000 0.000 0.989 22 R CA 1.117 57.217 56.100 0.000 0.000 1.016 22 R CB -1.047 29.253 30.300 0.000 0.000 0.918 22 R HN 0.383 nan 8.270 nan 0.000 0.473 23 S N -0.625 115.075 115.700 0.000 0.000 2.517 23 S HA 0.168 4.638 4.470 0.000 0.000 0.214 23 S C 0.951 175.551 174.600 0.000 0.000 0.991 23 S CA -0.336 57.864 58.200 0.000 0.000 0.906 23 S CB 0.109 63.309 63.200 0.000 0.000 0.789 23 S HN 0.080 nan 8.310 nan 0.000 0.513 24 L N 2.311 123.534 121.223 0.000 0.000 2.361 24 L HA 0.289 4.629 4.340 0.000 0.000 0.278 24 L C 1.495 178.365 176.870 0.000 0.000 1.113 24 L CA -0.056 54.784 54.840 0.001 0.000 0.849 24 L CB 1.141 43.200 42.059 0.001 0.000 1.155 24 L HN 0.364 nan 8.230 nan 0.000 0.452 25 E N 4.092 124.292 120.200 0.000 0.000 2.127 25 E HA 0.027 4.377 4.350 0.000 0.000 0.191 25 E C 0.195 176.795 176.600 0.000 0.000 0.964 25 E CA 0.437 56.837 56.400 -0.000 0.000 0.832 25 E CB 0.628 30.327 29.700 -0.000 0.000 0.790 25 E HN 0.505 nan 8.360 nan 0.000 0.465 26 K N -0.114 120.286 120.400 0.000 0.000 2.568 26 K HA 0.347 4.667 4.320 0.000 0.000 0.273 26 K C -2.225 174.376 176.600 0.001 0.000 0.951 26 K CA -0.769 55.518 56.287 0.001 0.000 0.854 26 K CB 1.552 34.052 32.500 -0.000 0.000 1.424 26 K HN 0.033 nan 8.250 nan 0.000 0.427 27 L N 3.246 124.470 121.223 0.002 0.000 2.409 27 L HA 0.430 4.770 4.340 0.000 0.000 0.272 27 L C -1.465 175.406 176.870 0.003 0.000 0.980 27 L CA -0.026 54.815 54.840 0.002 0.000 0.826 27 L CB 1.685 43.746 42.059 0.003 0.000 1.268 27 L HN 0.647 nan 8.230 nan 0.000 0.407 28 E N 5.949 126.151 120.200 0.004 0.000 2.176 28 E HA 0.486 4.836 4.350 0.000 0.000 0.267 28 E C -1.191 175.413 176.600 0.007 0.000 0.893 28 E CA -0.863 55.540 56.400 0.005 0.000 0.761 28 E CB 2.331 32.033 29.700 0.004 0.000 1.133 28 E HN 0.319 nan 8.360 nan 0.000 0.409 29 I N 4.035 124.610 120.570 0.009 0.000 2.339 29 I HA 0.342 4.512 4.170 0.000 0.000 0.290 29 I C -0.047 176.079 176.117 0.015 0.000 0.994 29 I CA -0.933 60.374 61.300 0.011 0.000 1.191 29 I CB 0.793 38.799 38.000 0.010 0.000 1.343 29 I HN 0.638 nan 8.210 nan 0.000 0.458 30 I N 8.008 128.589 120.570 0.019 0.000 2.371 30 I HA 0.289 4.459 4.170 0.000 0.000 0.282 30 I C -2.243 173.892 176.117 0.031 0.000 1.031 30 I CA -1.787 59.529 61.300 0.027 0.000 1.180 30 I CB 1.448 39.467 38.000 0.030 0.000 1.336 30 I HN 0.190 nan 8.210 nan 0.000 0.467 31 P HA -0.030 nan 4.420 nan 0.000 0.267 31 P C -0.170 177.149 177.300 0.032 0.000 1.201 31 P CA -0.125 62.990 63.100 0.026 0.000 0.775 31 P CB 0.575 32.289 31.700 0.023 0.000 0.854 32 A N 2.271 125.103 122.820 0.021 0.000 2.524 32 A HA 0.409 4.730 4.320 0.000 0.000 0.250 32 A C 0.835 178.426 177.584 0.010 0.000 1.078 32 A CA 0.659 52.706 52.037 0.017 0.000 0.761 32 A CB -0.596 18.408 19.000 0.006 0.000 1.012 32 A HN 0.596 nan 8.150 nan 0.000 0.500 33 S N 1.355 117.062 115.700 0.012 0.000 3.137 33 S HA 0.403 4.873 4.470 0.000 0.000 0.292 33 S C 0.920 175.454 174.600 -0.110 0.000 1.041 33 S CA 0.146 58.327 58.200 -0.033 0.000 0.956 33 S CB 0.455 63.675 63.200 0.033 0.000 1.360 33 S HN 0.792 nan 8.310 nan 0.000 0.690 34 Q N -0.305 119.320 119.800 -0.291 0.000 2.297 34 Q HA 0.180 4.520 4.340 0.000 0.000 0.203 34 Q C 1.384 177.200 176.000 -0.306 0.000 0.931 34 Q CA 0.621 56.211 55.803 -0.355 0.000 0.885 34 Q CB -0.593 27.826 28.738 -0.531 0.000 0.991 34 Q HN 0.583 nan 8.270 nan 0.000 0.498 35 F N 1.360 121.310 119.950 -0.000 0.000 2.259 35 F HA 0.088 4.615 4.527 -0.000 0.000 0.298 35 F C 1.163 176.963 175.800 -0.000 0.000 1.088 35 F CA -0.089 57.911 58.000 -0.000 0.000 1.358 35 F CB 0.011 39.011 39.000 -0.000 0.000 1.040 35 F HN 0.181 nan 8.300 nan 0.000 0.505 36 c N 2.440 121.128 118.600 0.147 0.000 2.481 36 c HA 0.414 4.984 4.570 0.000 0.000 0.324 36 c C -1.597 172.516 174.090 0.038 0.000 1.170 36 c CA -1.655 54.726 56.329 0.086 0.000 1.361 36 c CB 1.235 43.801 42.510 0.093 0.000 1.977 36 c HN 0.060 nan 8.230 nan 0.000 0.459 37 P HA 0.009 nan 4.420 nan 0.000 0.242 37 P C -0.182 177.123 177.300 0.009 0.000 1.197 37 P CA 0.741 63.845 63.100 0.007 0.000 0.765 37 P CB 0.037 31.739 31.700 0.004 0.000 0.936 38 R N -1.749 118.761 120.500 0.017 0.000 2.808 38 R HA 0.604 4.944 4.340 0.000 0.000 0.272 38 R C -1.108 175.204 176.300 0.019 0.000 0.995 38 R CA -1.114 54.995 56.100 0.014 0.000 0.917 38 R CB 1.177 31.484 30.300 0.013 0.000 1.217 38 R HN -0.255 nan 8.270 nan 0.000 0.471 39 V N 1.315 121.239 119.914 0.016 0.000 2.572 39 V HA 0.154 4.274 4.120 0.000 0.000 0.291 39 V C -0.427 175.677 176.094 0.017 0.000 1.039 39 V CA 0.341 62.651 62.300 0.017 0.000 1.055 39 V CB 0.839 32.669 31.823 0.013 0.000 0.969 39 V HN 0.807 nan 8.190 nan 0.000 0.482 40 E N 5.914 126.125 120.200 0.019 0.000 2.171 40 E HA 0.471 4.821 4.350 0.000 0.000 0.271 40 E C -1.378 175.230 176.600 0.013 0.000 0.916 40 E CA -0.769 55.641 56.400 0.016 0.000 0.774 40 E CB 2.283 31.994 29.700 0.019 0.000 1.128 40 E HN 0.551 nan 8.360 nan 0.000 0.403 41 I N 3.759 124.335 120.570 0.010 0.000 2.354 41 I HA 0.294 4.464 4.170 0.000 0.000 0.286 41 I C -0.438 175.683 176.117 0.006 0.000 1.007 41 I CA -0.217 61.088 61.300 0.008 0.000 1.167 41 I CB 0.891 38.895 38.000 0.007 0.000 1.320 41 I HN 0.395 nan 8.210 nan 0.000 0.458 42 I N 5.630 126.204 120.570 0.006 0.000 2.362 42 I HA 0.659 4.829 4.170 0.000 0.000 0.289 42 I C 0.096 176.214 176.117 0.003 0.000 0.994 42 I CA -0.679 60.623 61.300 0.004 0.000 1.158 42 I CB 1.612 39.613 38.000 0.003 0.000 1.315 42 I HN 0.609 nan 8.210 nan 0.000 0.451 43 A N 4.387 127.208 122.820 0.002 0.000 2.292 43 A HA 0.695 5.015 4.320 0.000 0.000 0.319 43 A C -0.144 177.440 177.584 0.001 0.000 1.206 43 A CA -0.372 51.666 52.037 0.001 0.000 0.835 43 A CB 0.701 19.703 19.000 0.002 0.000 1.164 43 A HN 0.631 nan 8.150 nan 0.000 0.505 44 T N 5.022 119.576 114.554 0.000 0.000 2.770 44 T HA 0.407 4.757 4.350 0.000 0.000 0.297 44 T C 0.153 174.853 174.700 -0.000 0.000 0.997 44 T CA -0.334 61.766 62.100 -0.001 0.000 0.949 44 T CB 0.222 69.090 68.868 -0.001 0.000 0.941 44 T HN 0.577 nan 8.240 nan 0.000 0.457 45 M N 2.921 122.521 119.600 -0.000 0.000 2.250 45 M HA 0.355 4.835 4.480 0.000 0.000 0.344 45 M C 1.404 177.704 176.300 -0.001 0.000 1.150 45 M CA -0.385 54.914 55.300 -0.000 0.000 1.147 45 M CB 0.809 33.409 32.600 -0.000 0.000 1.498 45 M HN 0.516 nan 8.290 nan 0.000 0.461 46 K N 1.249 121.649 120.400 -0.000 0.000 1.985 46 K HA -0.145 4.175 4.320 0.000 0.000 0.210 46 K C 1.469 178.069 176.600 -0.001 0.000 1.047 46 K CA 1.088 57.374 56.287 -0.001 0.000 0.932 46 K CB -0.068 32.432 32.500 -0.000 0.000 0.716 46 K HN 0.447 nan 8.250 nan 0.000 0.439 47 K N 0.773 121.172 120.400 -0.001 0.000 2.184 47 K HA -0.267 4.053 4.320 0.000 0.000 0.216 47 K C 1.453 178.053 176.600 -0.001 0.000 0.756 47 K CA 2.006 58.292 56.287 -0.001 0.000 0.992 47 K CB -0.532 31.967 32.500 -0.000 0.000 0.669 47 K HN 0.038 nan 8.250 nan 0.000 0.758 48 K N -0.315 120.085 120.400 -0.001 0.000 2.972 48 K HA 0.244 4.564 4.320 0.000 0.000 0.209 48 K C -0.075 176.524 176.600 -0.002 0.000 1.128 48 K CA 0.739 57.025 56.287 -0.001 0.000 1.024 48 K CB 0.248 32.747 32.500 -0.001 0.000 0.754 48 K HN 0.549 nan 8.250 nan 0.000 0.454 49 G N 1.565 110.364 108.800 -0.001 0.000 2.296 49 G HA2 -0.371 3.589 3.960 0.000 0.000 0.282 49 G HA3 -0.371 3.589 3.960 0.000 0.000 0.282 49 G C -0.367 174.532 174.900 -0.002 0.000 1.014 49 G CA 0.908 46.007 45.100 -0.002 0.000 0.812 49 G HN 0.631 nan 8.290 nan 0.000 0.508 50 E N 0.333 120.532 120.200 -0.001 0.000 2.324 50 E HA 0.529 4.879 4.350 0.000 0.000 0.271 50 E C 0.224 176.823 176.600 -0.001 0.000 1.028 50 E CA -0.635 55.764 56.400 -0.001 0.000 0.890 50 E CB 1.096 30.796 29.700 -0.001 0.000 1.004 50 E HN 0.041 nan 8.360 nan 0.000 0.431 51 K N 3.022 123.421 120.400 -0.001 0.000 2.118 51 K HA 0.400 4.720 4.320 0.000 0.000 0.264 51 K C -0.216 176.383 176.600 -0.000 0.000 1.000 51 K CA -0.609 55.677 56.287 -0.001 0.000 0.929 51 K CB 1.337 33.836 32.500 -0.002 0.000 1.021 51 K HN 0.625 nan 8.250 nan 0.000 0.463 52 R N 1.103 121.603 120.500 0.000 0.000 2.560 52 R HA 0.214 4.554 4.340 0.000 0.000 0.267 52 R C -1.403 174.898 176.300 0.002 0.000 1.150 52 R CA -0.440 55.660 56.100 0.001 0.000 0.997 52 R CB 0.752 31.053 30.300 0.001 0.000 1.250 52 R HN 0.718 nan 8.270 nan 0.000 0.433 53 c N 4.955 123.556 118.600 0.003 0.000 2.536 53 c HA 0.483 5.053 4.570 0.000 0.000 0.396 53 c C 0.479 174.572 174.090 0.004 0.000 1.279 53 c CA -0.495 55.836 56.329 0.004 0.000 2.148 53 c CB -0.094 42.419 42.510 0.005 0.000 2.584 53 c HN 0.566 nan 8.230 nan 0.000 0.579 54 L N 2.806 124.032 121.223 0.004 0.000 2.322 54 L HA 0.454 4.794 4.340 0.000 0.000 0.269 54 L C 0.238 177.111 176.870 0.005 0.000 1.012 54 L CA -0.532 54.310 54.840 0.004 0.000 0.815 54 L CB 0.651 42.712 42.059 0.004 0.000 1.295 54 L HN 0.611 nan 8.230 nan 0.000 0.438 55 N N 2.913 121.615 118.700 0.004 0.000 2.401 55 N HA 0.133 4.873 4.740 0.000 0.000 0.255 55 N C -1.717 173.796 175.510 0.004 0.000 1.110 55 N CA -1.680 51.373 53.050 0.004 0.000 0.949 55 N CB 1.325 39.814 38.487 0.004 0.000 1.110 55 N HN 0.336 nan 8.380 nan 0.000 0.490 56 P HA -0.071 nan 4.420 nan 0.000 0.228 56 P C 0.276 177.579 177.300 0.004 0.000 1.151 56 P CA 1.000 64.103 63.100 0.005 0.000 0.770 56 P CB 0.718 32.421 31.700 0.006 0.000 0.786 57 E N -0.351 119.851 120.200 0.004 0.000 2.307 57 E HA 0.051 4.401 4.350 0.000 0.000 0.195 57 E C 0.999 177.601 176.600 0.003 0.000 0.975 57 E CA 0.070 56.472 56.400 0.003 0.000 0.878 57 E CB -0.487 29.215 29.700 0.003 0.000 0.845 57 E HN 0.060 nan 8.360 nan 0.000 0.488 58 S N 0.254 115.956 115.700 0.003 0.000 2.559 58 S HA -0.058 4.412 4.470 0.000 0.000 0.282 58 S C 1.174 175.776 174.600 0.002 0.000 1.336 58 S CA -0.032 58.170 58.200 0.002 0.000 1.037 58 S CB 0.662 63.864 63.200 0.003 0.000 0.853 58 S HN -0.015 nan 8.310 nan 0.000 0.523 59 K N 3.303 123.704 120.400 0.002 0.000 2.116 59 K HA 0.248 4.568 4.320 0.000 0.000 0.203 59 K C 2.079 178.680 176.600 0.002 0.000 1.052 59 K CA 1.479 57.767 56.287 0.002 0.000 0.952 59 K CB -0.833 31.668 32.500 0.002 0.000 0.729 59 K HN 0.641 nan 8.250 nan 0.000 0.446 60 A N 0.650 123.471 122.820 0.002 0.000 1.978 60 A HA -0.080 4.240 4.320 0.000 0.000 0.220 60 A C 2.577 180.162 177.584 0.002 0.000 1.170 60 A CA 2.113 54.151 52.037 0.002 0.000 0.636 60 A CB -1.067 17.933 19.000 0.002 0.000 0.810 60 A HN 0.311 nan 8.150 nan 0.000 0.448 61 I N -0.707 119.864 120.570 0.002 0.000 2.339 61 I HA -0.005 4.165 4.170 0.000 0.000 0.245 61 I C 2.277 178.395 176.117 0.003 0.000 1.096 61 I CA 1.997 63.299 61.300 0.003 0.000 1.408 61 I CB -1.263 36.739 38.000 0.003 0.000 1.092 61 I HN 0.415 nan 8.210 nan 0.000 0.423 62 K N 0.995 121.396 120.400 0.003 0.000 2.113 62 K HA -0.213 4.107 4.320 0.000 0.000 0.208 62 K C 1.989 178.590 176.600 0.002 0.000 1.047 62 K CA 1.959 58.248 56.287 0.002 0.000 0.928 62 K CB -0.271 32.231 32.500 0.002 0.000 0.716 62 K HN 0.657 nan 8.250 nan 0.000 0.446 63 N N 0.951 119.652 118.700 0.002 0.000 2.207 63 N HA -0.106 4.634 4.740 0.000 0.000 0.182 63 N C 1.822 177.333 175.510 0.002 0.000 1.020 63 N CA 0.585 53.636 53.050 0.002 0.000 0.858 63 N CB -0.280 38.208 38.487 0.002 0.000 0.991 63 N HN 0.037 nan 8.380 nan 0.000 0.427 64 L N 1.398 122.623 121.223 0.002 0.000 2.034 64 L HA -0.175 4.165 4.340 0.000 0.000 0.217 64 L C 1.790 178.661 176.870 0.002 0.000 1.077 64 L CA 1.520 56.361 54.840 0.002 0.000 0.769 64 L CB -0.728 41.332 42.059 0.002 0.000 0.890 64 L HN 0.016 nan 8.230 nan 0.000 0.435 65 L N -0.659 120.566 121.223 0.002 0.000 2.093 65 L HA -0.168 4.172 4.340 0.000 0.000 0.208 65 L C 2.436 179.307 176.870 0.002 0.000 1.085 65 L CA 1.664 56.505 54.840 0.003 0.000 0.755 65 L CB -0.953 41.108 42.059 0.003 0.000 0.904 65 L HN 0.242 nan 8.230 nan 0.000 0.435 66 K N -0.248 120.153 120.400 0.002 0.000 2.009 66 K HA -0.172 4.148 4.320 0.000 0.000 0.210 66 K C 2.232 178.833 176.600 0.002 0.000 1.049 66 K CA 1.511 57.799 56.287 0.002 0.000 0.929 66 K CB -0.583 31.918 32.500 0.002 0.000 0.714 66 K HN 0.293 nan 8.250 nan 0.000 0.440 67 A N 1.129 123.950 122.820 0.002 0.000 1.903 67 A HA -0.192 4.128 4.320 0.000 0.000 0.219 67 A C 2.425 180.010 177.584 0.001 0.000 1.191 67 A CA 2.109 54.147 52.037 0.001 0.000 0.638 67 A CB -0.785 18.216 19.000 0.001 0.000 0.823 67 A HN 0.114 nan 8.150 nan 0.000 0.451 68 V N -1.834 118.081 119.914 0.002 0.000 2.341 68 V HA 0.441 4.561 4.120 0.000 0.000 0.240 68 V C 1.389 177.484 176.094 0.002 0.000 1.035 68 V CA 1.686 63.987 62.300 0.002 0.000 1.033 68 V CB -0.901 30.923 31.823 0.002 0.000 0.678 68 V HN 1.049 nan 8.190 nan 0.000 0.464 69 S N 0.000 115.701 115.700 0.002 0.000 2.498 69 S HA 0.000 4.470 4.470 0.000 0.000 0.327 69 S CA 0.000 nan 58.200 nan 0.000 1.107 69 S CB 0.000 nan 63.200 nan 0.000 0.593 69 S HN 0.000 nan 8.310 nan 0.000 0.517