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 1o7y_1_C DATA FIRST_RESID 7 DATA SEQUENCE VRcTcISISN QPVNPRSLEK LEIIPASQFc PRVEIIATMK KKGEKRcLNP DATA SEQUENCE ESKAIKNLLK AVSK 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 V HA 0.000 nan 4.120 nan 0.000 0.244 7 V C 0.000 176.130 176.094 0.059 0.000 1.182 7 V CA 0.000 62.235 62.300 -0.108 0.000 1.235 7 V CB 0.000 31.710 31.823 -0.188 0.000 1.184 8 R N 0.965 121.519 120.500 0.091 0.000 2.832 8 R HA 0.698 5.038 4.340 0.000 0.000 0.283 8 R C -1.842 174.501 176.300 0.073 0.000 0.998 8 R CA -0.852 55.313 56.100 0.109 0.000 0.843 8 R CB 0.837 31.181 30.300 0.074 0.000 1.332 8 R HN 0.553 nan 8.270 nan 0.000 0.490 9 c N 1.797 120.432 118.600 0.058 0.000 2.285 9 c HA 0.352 4.922 4.570 0.000 0.000 0.335 9 c C 1.892 175.998 174.090 0.028 0.000 1.267 9 c CA 0.190 56.542 56.329 0.039 0.000 1.762 9 c CB 0.807 43.337 42.510 0.033 0.000 2.365 9 c HN 0.905 nan 8.230 nan 0.000 0.527 10 T N -1.226 113.341 114.554 0.022 0.000 2.915 10 T HA -0.083 4.267 4.350 0.000 0.000 0.269 10 T C 0.674 175.381 174.700 0.013 0.000 1.071 10 T CA 0.563 62.672 62.100 0.016 0.000 1.132 10 T CB -0.346 68.528 68.868 0.011 0.000 0.878 10 T HN 0.702 nan 8.240 nan 0.000 0.479 11 c N 1.927 120.535 118.600 0.013 0.000 2.555 11 c HA 0.413 4.984 4.570 0.000 0.000 0.385 11 c C 1.987 176.083 174.090 0.010 0.000 1.296 11 c CA -0.907 55.428 56.329 0.011 0.000 1.757 11 c CB -1.507 41.009 42.510 0.010 0.000 2.445 11 c HN 0.523 nan 8.230 nan 0.000 0.571 12 I N 1.667 122.243 120.570 0.009 0.000 2.852 12 I HA -0.001 4.169 4.170 0.000 0.000 0.264 12 I C 1.123 177.244 176.117 0.006 0.000 1.179 12 I CA 1.088 62.393 61.300 0.008 0.000 1.480 12 I CB 0.043 38.047 38.000 0.007 0.000 1.111 12 I HN 0.608 nan 8.210 nan 0.000 0.441 13 S N -0.296 115.408 115.700 0.006 0.000 2.720 13 S HA 0.676 5.146 4.470 0.000 0.000 0.287 13 S C -0.613 173.990 174.600 0.005 0.000 1.168 13 S CA -0.489 57.714 58.200 0.005 0.000 0.832 13 S CB 2.859 66.062 63.200 0.004 0.000 1.166 13 S HN -0.055 nan 8.310 nan 0.000 0.493 14 I N 1.029 121.602 120.570 0.004 0.000 2.644 14 I HA 0.382 4.552 4.170 0.000 0.000 0.291 14 I C -0.778 175.341 176.117 0.003 0.000 1.180 14 I CA -0.344 60.958 61.300 0.004 0.000 1.040 14 I CB 2.255 40.258 38.000 0.004 0.000 1.255 14 I HN 0.470 nan 8.210 nan 0.000 0.422 15 S N 3.493 119.195 115.700 0.003 0.000 2.489 15 S HA 0.375 4.845 4.470 0.000 0.000 0.291 15 S C 0.559 175.161 174.600 0.002 0.000 1.151 15 S CA -0.552 57.649 58.200 0.003 0.000 1.082 15 S CB 0.739 63.941 63.200 0.002 0.000 1.019 15 S HN 0.578 nan 8.310 nan 0.000 0.492 16 N N 2.691 121.393 118.700 0.002 0.000 2.336 16 N HA 0.072 4.812 4.740 0.000 0.000 0.189 16 N C -0.050 175.461 175.510 0.002 0.000 1.113 16 N CA 0.082 53.133 53.050 0.002 0.000 0.858 16 N CB 0.261 38.749 38.487 0.002 0.000 0.970 16 N HN 0.617 nan 8.380 nan 0.000 0.471 17 Q N 1.100 120.901 119.800 0.002 0.000 2.454 17 Q HA 0.235 4.575 4.340 0.000 0.000 0.247 17 Q C -2.069 173.932 176.000 0.002 0.000 1.028 17 Q CA -0.946 54.858 55.803 0.002 0.000 0.910 17 Q CB -0.112 28.627 28.738 0.002 0.000 1.276 17 Q HN 0.088 nan 8.270 nan 0.000 0.489 18 P HA 0.181 nan 4.420 nan 0.000 0.284 18 P C -0.938 176.363 177.300 0.001 0.000 1.253 18 P CA -0.407 62.693 63.100 0.001 0.000 0.800 18 P CB 0.873 32.574 31.700 0.001 0.000 0.961 19 V N 2.802 122.717 119.914 0.001 0.000 2.546 19 V HA 0.179 4.299 4.120 0.000 0.000 0.284 19 V C 0.807 176.901 176.094 0.001 0.000 1.050 19 V CA -0.569 61.732 62.300 0.001 0.000 0.981 19 V CB 0.800 32.624 31.823 0.001 0.000 0.990 19 V HN 0.514 nan 8.190 nan 0.000 0.474 20 N N 7.016 125.716 118.700 0.001 0.000 2.434 20 N HA 0.119 4.859 4.740 0.000 0.000 0.273 20 N C -1.039 174.471 175.510 0.001 0.000 1.210 20 N CA -1.864 51.187 53.050 0.001 0.000 0.992 20 N CB 0.888 39.375 38.487 0.001 0.000 1.355 20 N HN 0.434 nan 8.380 nan 0.000 0.495 21 P HA -0.188 nan 4.420 nan 0.000 0.220 21 P C 0.292 177.592 177.300 0.001 0.000 1.142 21 P CA 1.270 64.371 63.100 0.001 0.000 0.801 21 P CB 0.336 32.037 31.700 0.001 0.000 0.764 22 R N -1.389 119.111 120.500 0.001 0.000 2.437 22 R HA 0.259 4.599 4.340 0.000 0.000 0.257 22 R C 1.579 177.880 176.300 0.001 0.000 0.927 22 R CA 0.080 56.181 56.100 0.001 0.000 1.078 22 R CB 0.306 30.606 30.300 0.000 0.000 1.161 22 R HN 0.072 nan 8.270 nan 0.000 0.529 23 S N 0.353 116.054 115.700 0.001 0.000 2.523 23 S HA 0.179 4.649 4.470 0.000 0.000 0.217 23 S C 0.547 175.147 174.600 0.001 0.000 0.996 23 S CA -0.344 57.856 58.200 0.001 0.000 0.921 23 S CB 0.468 63.668 63.200 0.001 0.000 0.829 23 S HN 0.241 nan 8.310 nan 0.000 0.495 24 L N 3.463 124.687 121.223 0.001 0.000 2.652 24 L HA 0.052 4.392 4.340 0.000 0.000 0.284 24 L C 1.653 178.523 176.870 0.001 0.000 1.204 24 L CA 0.161 55.002 54.840 0.001 0.000 1.105 24 L CB 0.040 42.099 42.059 0.001 0.000 1.393 24 L HN 0.363 nan 8.230 nan 0.000 0.452 25 E N 4.087 124.288 120.200 0.001 0.000 2.017 25 E HA -0.177 4.173 4.350 0.000 0.000 0.193 25 E C 0.348 176.948 176.600 0.000 0.000 0.997 25 E CA 1.345 57.745 56.400 0.000 0.000 0.804 25 E CB 0.350 30.050 29.700 0.000 0.000 0.757 25 E HN 0.681 nan 8.360 nan 0.000 0.448 26 K N -0.621 119.779 120.400 0.000 0.000 2.508 26 K HA 0.477 4.797 4.320 0.000 0.000 0.260 26 K C -1.676 174.924 176.600 0.001 0.000 0.949 26 K CA -0.888 55.400 56.287 0.000 0.000 0.834 26 K CB 1.702 34.202 32.500 0.000 0.000 1.365 26 K HN 0.049 nan 8.250 nan 0.000 0.437 27 L N 1.553 122.776 121.223 0.001 0.000 2.406 27 L HA 0.440 4.780 4.340 0.000 0.000 0.272 27 L C -1.404 175.467 176.870 0.001 0.000 0.980 27 L CA -0.013 54.828 54.840 0.001 0.000 0.831 27 L CB 1.979 44.039 42.059 0.001 0.000 1.253 27 L HN 0.808 nan 8.230 nan 0.000 0.406 28 E N 5.520 125.721 120.200 0.002 0.000 2.191 28 E HA 0.534 4.884 4.350 0.000 0.000 0.274 28 E C -0.985 175.617 176.600 0.003 0.000 0.948 28 E CA -0.560 55.842 56.400 0.002 0.000 0.802 28 E CB 2.454 32.156 29.700 0.002 0.000 1.137 28 E HN 0.501 nan 8.360 nan 0.000 0.397 29 I N 3.972 124.544 120.570 0.003 0.000 2.495 29 I HA 0.259 4.429 4.170 0.000 0.000 0.277 29 I C -0.605 175.515 176.117 0.005 0.000 1.045 29 I CA -0.405 60.898 61.300 0.004 0.000 1.135 29 I CB 0.782 38.785 38.000 0.004 0.000 1.241 29 I HN 0.364 nan 8.210 nan 0.000 0.469 30 I N 8.467 129.042 120.570 0.007 0.000 2.256 30 I HA 0.222 4.392 4.170 0.000 0.000 0.294 30 I C -1.805 174.319 176.117 0.012 0.000 1.127 30 I CA -1.703 59.602 61.300 0.009 0.000 1.247 30 I CB 0.114 38.120 38.000 0.010 0.000 1.460 30 I HN 0.237 nan 8.210 nan 0.000 0.511 31 P HA -0.036 nan 4.420 nan 0.000 0.269 31 P C -0.124 177.187 177.300 0.019 0.000 1.211 31 P CA -0.279 62.829 63.100 0.013 0.000 0.781 31 P CB 0.659 32.366 31.700 0.012 0.000 0.877 32 A N 1.840 124.672 122.820 0.020 0.000 2.548 32 A HA 0.245 4.565 4.320 0.000 0.000 0.247 32 A C 0.986 178.592 177.584 0.035 0.000 1.067 32 A CA 0.379 52.432 52.037 0.026 0.000 0.757 32 A CB -0.618 18.395 19.000 0.021 0.000 0.996 32 A HN 0.585 nan 8.150 nan 0.000 0.504 33 S N 1.092 116.824 115.700 0.052 0.000 2.589 33 S HA 0.406 4.876 4.470 0.000 0.000 0.272 33 S C 1.095 175.754 174.600 0.099 0.000 1.096 33 S CA -0.045 58.201 58.200 0.076 0.000 0.985 33 S CB 0.655 63.909 63.200 0.090 0.000 1.278 33 S HN 0.694 nan 8.310 nan 0.000 0.528 34 Q N -0.272 119.635 119.800 0.178 0.000 2.287 34 Q HA 0.378 4.718 4.340 0.000 0.000 0.201 34 Q C 1.266 177.337 176.000 0.119 0.000 0.946 34 Q CA 1.222 57.122 55.803 0.162 0.000 0.868 34 Q CB -0.296 28.591 28.738 0.248 0.000 0.967 34 Q HN 0.645 nan 8.270 nan 0.000 0.516 35 F N -1.088 118.862 119.950 -0.000 0.000 2.811 35 F HA 0.159 4.686 4.527 -0.000 0.000 0.301 35 F C 0.397 176.197 175.800 -0.000 0.000 1.151 35 F CA -0.393 57.607 58.000 -0.000 0.000 1.412 35 F CB 0.318 39.318 39.000 -0.000 0.000 1.113 35 F HN 0.032 nan 8.300 nan 0.000 0.579 36 c N 3.185 121.879 118.600 0.156 0.000 3.233 36 c HA 0.330 4.900 4.570 0.000 0.000 0.299 36 c C -1.697 172.427 174.090 0.056 0.000 1.060 36 c CA -1.460 54.920 56.329 0.084 0.000 1.382 36 c CB -0.043 42.514 42.510 0.079 0.000 1.828 36 c HN 0.066 nan 8.230 nan 0.000 0.530 37 P HA -0.042 nan 4.420 nan 0.000 0.261 37 P C -0.029 177.280 177.300 0.016 0.000 1.297 37 P CA 0.822 63.932 63.100 0.017 0.000 0.757 37 P CB -0.280 31.419 31.700 -0.002 0.000 1.149 38 R N -2.632 117.880 120.500 0.020 0.000 2.817 38 R HA 0.603 4.943 4.340 0.000 0.000 0.268 38 R C -1.236 175.075 176.300 0.017 0.000 1.027 38 R CA -1.156 54.953 56.100 0.016 0.000 0.928 38 R CB 0.642 30.949 30.300 0.011 0.000 1.228 38 R HN -0.325 nan 8.270 nan 0.000 0.469 39 V N 1.393 121.315 119.914 0.013 0.000 2.530 39 V HA 0.198 4.318 4.120 0.000 0.000 0.282 39 V C -0.015 176.086 176.094 0.011 0.000 1.048 39 V CA 0.006 62.314 62.300 0.012 0.000 0.997 39 V CB 1.022 32.851 31.823 0.009 0.000 0.987 39 V HN 0.635 nan 8.190 nan 0.000 0.477 40 E N 4.833 125.040 120.200 0.012 0.000 2.187 40 E HA 0.486 4.836 4.350 0.000 0.000 0.268 40 E C -1.191 175.414 176.600 0.008 0.000 0.896 40 E CA -0.746 55.660 56.400 0.010 0.000 0.766 40 E CB 2.387 32.095 29.700 0.013 0.000 1.142 40 E HN 0.384 nan 8.360 nan 0.000 0.408 41 I N 4.686 125.260 120.570 0.007 0.000 2.428 41 I HA 0.280 4.450 4.170 0.000 0.000 0.279 41 I C -0.479 175.641 176.117 0.005 0.000 1.040 41 I CA -0.606 60.697 61.300 0.005 0.000 1.171 41 I CB 0.300 38.302 38.000 0.005 0.000 1.312 41 I HN 0.416 nan 8.210 nan 0.000 0.470 42 I N 4.800 125.373 120.570 0.005 0.000 2.396 42 I HA 0.530 4.700 4.170 0.000 0.000 0.292 42 I C 0.633 176.752 176.117 0.003 0.000 0.999 42 I CA -0.067 61.235 61.300 0.004 0.000 1.310 42 I CB 1.515 39.518 38.000 0.004 0.000 1.404 42 I HN 0.570 nan 8.210 nan 0.000 0.496 43 A N 4.119 126.940 122.820 0.003 0.000 2.330 43 A HA 0.784 5.104 4.320 0.000 0.000 0.313 43 A C -0.369 177.216 177.584 0.002 0.000 1.124 43 A CA -0.508 51.530 52.037 0.002 0.000 0.774 43 A CB 0.716 19.717 19.000 0.002 0.000 1.198 43 A HN 0.636 nan 8.150 nan 0.000 0.465 44 T N 4.580 119.135 114.554 0.001 0.000 2.749 44 T HA 0.454 4.805 4.350 0.000 0.000 0.287 44 T C 0.133 174.834 174.700 0.001 0.000 0.970 44 T CA -0.381 61.720 62.100 0.001 0.000 0.980 44 T CB 0.515 69.383 68.868 0.001 0.000 0.924 44 T HN 0.575 nan 8.240 nan 0.000 0.456 45 M N 2.963 122.564 119.600 0.001 0.000 2.249 45 M HA 0.355 4.835 4.480 0.000 0.000 0.351 45 M C 1.379 177.679 176.300 0.001 0.000 1.180 45 M CA -0.542 54.758 55.300 0.001 0.000 1.127 45 M CB 1.035 33.636 32.600 0.001 0.000 1.546 45 M HN 0.567 nan 8.290 nan 0.000 0.461 46 K N 1.548 121.949 120.400 0.001 0.000 1.987 46 K HA -0.138 4.182 4.320 0.000 0.000 0.216 46 K C 0.103 176.704 176.600 0.000 0.000 1.051 46 K CA 1.476 57.763 56.287 0.000 0.000 0.942 46 K CB -0.296 32.204 32.500 0.000 0.000 0.722 46 K HN 0.405 nan 8.250 nan 0.000 0.444 47 K N 1.384 121.784 120.400 0.000 0.000 2.477 47 K HA -0.125 4.195 4.320 0.000 0.000 0.275 47 K C 0.780 177.380 176.600 0.000 0.000 1.054 47 K CA 1.530 57.817 56.287 0.000 0.000 1.135 47 K CB -0.130 32.370 32.500 0.001 0.000 0.854 47 K HN 0.336 nan 8.250 nan 0.000 0.484 48 K N 1.853 122.253 120.400 0.000 0.000 3.557 48 K HA -0.260 4.060 4.320 0.000 0.000 0.292 48 K C 1.299 177.899 176.600 0.000 0.000 1.167 48 K CA 2.451 58.739 56.287 0.000 0.000 1.048 48 K CB -2.603 29.898 32.500 0.001 0.000 1.368 48 K HN 1.793 nan 8.250 nan 0.000 0.425 49 G N -0.059 108.741 108.800 0.000 0.000 2.198 49 G HA2 -0.232 3.728 3.960 0.000 0.000 0.257 49 G HA3 -0.232 3.728 3.960 0.000 0.000 0.257 49 G C -0.200 174.701 174.900 0.001 0.000 1.042 49 G CA 1.227 46.327 45.100 0.000 0.000 0.791 49 G HN 1.745 nan 8.290 nan 0.000 0.502 50 E N 0.508 120.709 120.200 0.001 0.000 2.373 50 E HA 0.345 4.695 4.350 0.000 0.000 0.267 50 E C 0.207 176.808 176.600 0.001 0.000 1.032 50 E CA -0.055 56.346 56.400 0.001 0.000 0.889 50 E CB 0.468 30.169 29.700 0.001 0.000 0.984 50 E HN 0.409 nan 8.360 nan 0.000 0.425 51 K N 3.068 123.469 120.400 0.002 0.000 2.110 51 K HA 0.392 4.712 4.320 0.000 0.000 0.263 51 K C -0.170 176.431 176.600 0.002 0.000 0.975 51 K CA -0.647 55.641 56.287 0.002 0.000 0.895 51 K CB 1.413 33.914 32.500 0.002 0.000 1.060 51 K HN 0.381 nan 8.250 nan 0.000 0.448 52 R N 1.905 122.406 120.500 0.003 0.000 2.522 52 R HA 0.283 4.623 4.340 0.000 0.000 0.283 52 R C -1.469 174.833 176.300 0.003 0.000 1.074 52 R CA -0.466 55.635 56.100 0.003 0.000 0.925 52 R CB 0.849 31.150 30.300 0.002 0.000 1.205 52 R HN 0.720 nan 8.270 nan 0.000 0.436 53 c N 5.138 123.740 118.600 0.004 0.000 2.601 53 c HA 0.424 4.994 4.570 0.000 0.000 0.409 53 c C 0.139 174.231 174.090 0.004 0.000 1.293 53 c CA -0.425 55.907 56.329 0.004 0.000 2.101 53 c CB -0.374 42.139 42.510 0.005 0.000 2.639 53 c HN 0.626 nan 8.230 nan 0.000 0.592 54 L N 3.292 124.517 121.223 0.004 0.000 2.334 54 L HA 0.419 4.759 4.340 0.000 0.000 0.272 54 L C 0.328 177.201 176.870 0.004 0.000 1.020 54 L CA -0.498 54.344 54.840 0.003 0.000 0.812 54 L CB 0.595 42.656 42.059 0.003 0.000 1.264 54 L HN 0.624 nan 8.230 nan 0.000 0.439 55 N N 3.719 122.421 118.700 0.003 0.000 2.405 55 N HA 0.087 4.827 4.740 0.000 0.000 0.260 55 N C -1.656 173.856 175.510 0.003 0.000 1.152 55 N CA -1.385 51.667 53.050 0.003 0.000 0.948 55 N CB 1.280 39.769 38.487 0.003 0.000 1.111 55 N HN 0.377 nan 8.380 nan 0.000 0.485 56 P HA -0.056 nan 4.420 nan 0.000 0.230 56 P C 0.255 177.557 177.300 0.003 0.000 1.158 56 P CA 0.938 64.041 63.100 0.004 0.000 0.769 56 P CB 0.632 32.335 31.700 0.005 0.000 0.807 57 E N 0.213 120.415 120.200 0.003 0.000 2.250 57 E HA 0.005 4.355 4.350 0.000 0.000 0.192 57 E C 1.341 177.943 176.600 0.002 0.000 0.986 57 E CA 0.251 56.652 56.400 0.003 0.000 0.849 57 E CB -0.502 29.200 29.700 0.002 0.000 0.797 57 E HN 0.221 nan 8.360 nan 0.000 0.482 58 S N 0.817 116.519 115.700 0.002 0.000 2.587 58 S HA 0.009 4.479 4.470 0.000 0.000 0.260 58 S C 0.977 175.578 174.600 0.002 0.000 1.353 58 S CA -0.082 58.119 58.200 0.002 0.000 0.995 58 S CB 0.804 64.005 63.200 0.002 0.000 0.912 58 S HN -0.176 nan 8.310 nan 0.000 0.568 59 K N 1.377 121.778 120.400 0.002 0.000 2.353 59 K HA 0.330 4.650 4.320 0.000 0.000 0.195 59 K C 1.871 178.472 176.600 0.002 0.000 1.031 59 K CA 0.787 57.075 56.287 0.002 0.000 1.079 59 K CB -0.717 31.784 32.500 0.001 0.000 0.857 59 K HN 0.651 nan 8.250 nan 0.000 0.535 60 A N 1.500 124.321 122.820 0.002 0.000 2.139 60 A HA -0.152 4.168 4.320 0.000 0.000 0.221 60 A C 1.766 179.351 177.584 0.002 0.000 1.159 60 A CA 1.155 53.193 52.037 0.002 0.000 0.662 60 A CB -0.432 18.569 19.000 0.002 0.000 0.796 60 A HN 0.085 nan 8.150 nan 0.000 0.463 61 I N -0.290 120.281 120.570 0.002 0.000 2.333 61 I HA -0.133 4.037 4.170 0.000 0.000 0.246 61 I C 2.115 178.234 176.117 0.002 0.000 1.106 61 I CA 1.188 62.489 61.300 0.002 0.000 1.411 61 I CB -1.397 36.605 38.000 0.002 0.000 1.082 61 I HN 0.322 nan 8.210 nan 0.000 0.420 62 K N 0.895 121.296 120.400 0.002 0.000 2.113 62 K HA -0.189 4.131 4.320 0.000 0.000 0.208 62 K C 1.751 178.352 176.600 0.001 0.000 1.047 62 K CA 1.326 57.614 56.287 0.002 0.000 0.928 62 K CB -0.126 32.375 32.500 0.002 0.000 0.716 62 K HN 0.405 nan 8.250 nan 0.000 0.446 63 N N 1.211 119.912 118.700 0.001 0.000 2.143 63 N HA -0.122 4.618 4.740 0.000 0.000 0.190 63 N C 1.801 177.312 175.510 0.001 0.000 1.058 63 N CA 0.563 53.614 53.050 0.001 0.000 0.860 63 N CB -0.915 37.573 38.487 0.001 0.000 1.044 63 N HN -0.015 nan 8.380 nan 0.000 0.445 64 L N 1.516 122.739 121.223 0.001 0.000 2.026 64 L HA -0.210 4.130 4.340 0.000 0.000 0.231 64 L C 2.206 179.076 176.870 0.001 0.000 1.095 64 L CA 1.624 56.465 54.840 0.001 0.000 0.810 64 L CB -1.248 40.811 42.059 0.001 0.000 0.909 64 L HN 0.263 nan 8.230 nan 0.000 0.444 65 L N -0.213 121.011 121.223 0.002 0.000 2.021 65 L HA -0.278 4.063 4.340 0.000 0.000 0.215 65 L C 2.553 179.424 176.870 0.001 0.000 1.074 65 L CA 2.097 56.938 54.840 0.002 0.000 0.760 65 L CB -0.879 41.181 42.059 0.002 0.000 0.889 65 L HN 0.355 nan 8.230 nan 0.000 0.433 66 K N -0.633 119.767 120.400 0.001 0.000 2.097 66 K HA -0.025 4.295 4.320 0.000 0.000 0.206 66 K C 1.807 178.407 176.600 0.001 0.000 1.049 66 K CA 1.254 57.542 56.287 0.001 0.000 0.933 66 K CB -0.413 32.087 32.500 0.001 0.000 0.717 66 K HN 0.472 nan 8.250 nan 0.000 0.442 67 A N 1.111 123.931 122.820 0.001 0.000 2.264 67 A HA 0.008 4.328 4.320 0.000 0.000 0.207 67 A C 0.923 178.507 177.584 0.001 0.000 1.196 67 A CA 0.561 52.598 52.037 0.001 0.000 0.778 67 A CB -0.035 18.965 19.000 0.001 0.000 0.779 67 A HN 0.036 nan 8.150 nan 0.000 0.483 68 V N 0.302 120.216 119.914 0.001 0.000 2.572 68 V HA 0.405 4.526 4.120 0.000 0.000 0.274 68 V C -0.237 175.857 176.094 0.001 0.000 1.075 68 V CA 0.023 62.324 62.300 0.001 0.000 1.237 68 V CB -0.558 31.265 31.823 0.001 0.000 1.517 68 V HN 0.338 nan 8.190 nan 0.000 0.616 69 S N 0.587 116.288 115.700 0.001 0.000 2.703 69 S HA 1.001 5.472 4.470 0.000 0.000 0.273 69 S C -0.286 174.314 174.600 0.000 0.000 1.178 69 S CA -0.134 58.066 58.200 0.001 0.000 0.838 69 S CB 2.380 65.581 63.200 0.001 0.000 1.178 69 S HN 0.785 nan 8.310 nan 0.000 0.494 70 K N 0.000 120.400 120.400 0.000 0.000 2.780 70 K HA 0.000 4.320 4.320 0.000 0.000 0.191 70 K CA 0.000 nan 56.287 nan 0.000 0.838 70 K CB 0.000 nan 32.500 nan 0.000 1.064 70 K HN 0.000 nan 8.250 nan 0.000 0.543