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 1qg7_1_A DATA FIRST_RESID 6 DATA SEQUENCE SYRcPcRFFE SHVARANVKH LKILNTPNcA LQIVARLKNN NRQVcIDPKL DATA SEQUENCE KWIQEYLEKA LN 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 S HA 0.000 nan 4.470 nan 0.000 0.327 6 S C 0.000 174.599 174.600 -0.002 0.000 1.055 6 S CA 0.000 58.200 58.200 -0.001 0.000 1.107 6 S CB 0.000 63.200 63.200 -0.001 0.000 0.593 7 Y N 0.885 121.184 120.300 -0.002 0.000 2.833 7 Y HA 0.431 4.981 4.550 0.001 0.000 0.391 7 Y C 0.851 176.748 175.900 -0.005 0.000 1.389 7 Y CA 0.986 59.085 58.100 -0.002 0.000 1.817 7 Y CB -1.562 36.897 38.460 -0.001 0.000 1.258 7 Y HN 1.503 nan 8.280 nan 0.000 0.488 8 R N 1.876 122.372 120.500 -0.007 0.000 2.541 8 R HA 0.642 4.982 4.340 0.001 0.000 0.254 8 R C 0.198 176.490 176.300 -0.014 0.000 1.130 8 R CA 0.187 56.280 56.100 -0.012 0.000 1.152 8 R CB 0.052 30.343 30.300 -0.015 0.000 1.222 8 R HN 1.250 nan 8.270 nan 0.000 0.579 9 c N 1.836 120.423 118.600 -0.021 0.000 2.435 9 c HA 0.366 4.936 4.570 0.001 0.000 0.375 9 c C -0.674 173.394 174.090 -0.036 0.000 1.281 9 c CA -0.602 55.715 56.329 -0.021 0.000 1.963 9 c CB 1.451 43.950 42.510 -0.018 0.000 2.490 9 c HN 0.850 nan 8.230 nan 0.000 0.557 10 P HA -0.067 nan 4.420 nan 0.000 0.218 10 P C 0.054 177.296 177.300 -0.096 0.000 1.148 10 P CA 1.169 64.244 63.100 -0.043 0.000 0.822 10 P CB 0.070 31.758 31.700 -0.020 0.000 0.784 11 c N -0.015 118.506 118.600 -0.131 0.000 2.345 11 c HA 0.470 5.040 4.570 0.001 0.000 0.323 11 c C 1.493 175.357 174.090 -0.377 0.000 1.276 11 c CA -0.428 55.702 56.329 -0.333 0.000 1.543 11 c CB 1.247 43.497 42.510 -0.433 0.000 2.211 11 c HN 0.103 nan 8.230 nan 0.000 0.493 12 R N 0.476 120.657 120.500 -0.533 0.000 2.383 12 R HA 0.395 4.736 4.340 0.001 0.000 0.205 12 R C -0.780 174.952 176.300 -0.946 0.000 0.875 12 R CA 0.590 56.314 56.100 -0.627 0.000 1.039 12 R CB 0.179 30.082 30.300 -0.662 0.000 1.267 12 R HN 0.614 nan 8.270 nan 0.000 0.635 13 F N -0.496 119.200 119.950 -0.423 0.000 2.532 13 F HA 0.553 5.080 4.527 0.000 0.000 0.321 13 F C -0.474 174.977 175.800 -0.580 0.000 1.089 13 F CA -1.225 56.612 58.000 -0.271 0.000 0.926 13 F CB 1.451 40.377 39.000 -0.124 0.000 1.168 13 F HN -0.289 nan 8.300 nan 0.000 0.459 14 F N 0.228 120.268 119.950 0.150 0.000 2.593 14 F HA 0.593 5.122 4.527 0.003 0.000 0.320 14 F C -0.316 175.518 175.800 0.057 0.000 1.060 14 F CA -1.140 56.899 58.000 0.065 0.000 0.940 14 F CB 1.774 40.776 39.000 0.004 0.000 1.268 14 F HN 0.287 nan 8.300 nan 0.000 0.475 15 E N -0.391 119.935 120.200 0.209 0.000 2.183 15 E HA 0.452 4.803 4.350 0.001 0.000 0.271 15 E C -0.154 176.484 176.600 0.064 0.000 0.919 15 E CA -0.362 56.113 56.400 0.125 0.000 0.781 15 E CB 1.700 31.462 29.700 0.103 0.000 1.140 15 E HN 0.496 nan 8.360 nan 0.000 0.402 16 S N 2.510 118.192 115.700 -0.029 0.000 2.540 16 S HA 0.161 4.632 4.470 0.001 0.000 0.222 16 S C -0.198 174.211 174.600 -0.319 0.000 1.008 16 S CA -0.167 57.913 58.200 -0.201 0.000 0.939 16 S CB -0.191 62.830 63.200 -0.298 0.000 0.865 16 S HN 0.551 nan 8.310 nan 0.000 0.499 17 H N 0.969 120.085 119.070 0.077 0.000 2.683 17 H HA 0.691 5.247 4.556 0.001 0.000 0.270 17 H C -1.308 174.091 175.328 0.118 0.000 1.201 17 H CA -0.435 55.668 56.048 0.093 0.000 1.277 17 H CB 1.208 31.010 29.762 0.066 0.000 1.400 17 H HN 0.098 nan 8.280 nan 0.000 0.504 18 V N 1.811 121.888 119.914 0.272 0.000 2.623 18 V HA 0.557 4.677 4.120 0.001 0.000 0.304 18 V C -0.114 176.161 176.094 0.303 0.000 1.054 18 V CA -1.049 61.414 62.300 0.273 0.000 0.882 18 V CB 1.880 33.895 31.823 0.320 0.000 1.002 18 V HN 0.794 nan 8.190 nan 0.000 0.424 19 A N 3.828 126.708 122.820 0.100 0.000 2.328 19 A HA 0.483 4.803 4.320 0.001 0.000 0.284 19 A C 1.233 178.623 177.584 -0.323 0.000 1.160 19 A CA -0.314 51.682 52.037 -0.068 0.000 0.818 19 A CB 0.315 19.284 19.000 -0.051 0.000 1.087 19 A HN 0.929 nan 8.150 nan 0.000 0.504 20 R N 2.184 122.210 120.500 -0.790 0.000 2.139 20 R HA -0.211 4.129 4.340 0.001 0.000 0.243 20 R C 1.800 177.823 176.300 -0.463 0.000 1.145 20 R CA 1.749 57.188 56.100 -1.102 0.000 0.976 20 R CB -0.206 29.371 30.300 -1.205 0.000 0.866 20 R HN 0.836 nan 8.270 nan 0.000 0.449 21 A N 0.426 123.073 122.820 -0.287 0.000 2.121 21 A HA -0.129 4.192 4.320 0.001 0.000 0.218 21 A C 1.559 179.077 177.584 -0.110 0.000 1.154 21 A CA 1.316 53.260 52.037 -0.154 0.000 0.679 21 A CB -0.289 18.646 19.000 -0.108 0.000 0.795 21 A HN 0.353 nan 8.150 nan 0.000 0.458 22 N N -0.545 118.085 118.700 -0.117 0.000 2.251 22 N HA 0.161 4.902 4.740 0.001 0.000 0.217 22 N C -0.910 174.564 175.510 -0.060 0.000 1.124 22 N CA 0.115 53.126 53.050 -0.065 0.000 0.843 22 N CB 0.277 38.742 38.487 -0.036 0.000 1.024 22 N HN 0.051 nan 8.380 nan 0.000 0.501 23 V N 1.251 121.114 119.914 -0.085 0.000 2.417 23 V HA 0.272 4.393 4.120 0.001 0.000 0.291 23 V C 1.017 177.104 176.094 -0.012 0.000 1.024 23 V CA -0.648 61.621 62.300 -0.051 0.000 0.861 23 V CB 1.887 33.677 31.823 -0.054 0.000 0.985 23 V HN 0.117 nan 8.190 nan 0.000 0.436 24 K N 2.754 123.125 120.400 -0.048 0.000 2.067 24 K HA 0.119 4.439 4.320 0.001 0.000 0.203 24 K C 0.259 176.935 176.600 0.126 0.000 1.048 24 K CA 1.022 57.311 56.287 0.003 0.000 0.954 24 K CB 0.157 32.625 32.500 -0.054 0.000 0.737 24 K HN 0.997 nan 8.250 nan 0.000 0.444 25 H N -2.899 116.245 119.070 0.123 0.000 2.950 25 H HA 0.434 4.991 4.556 0.000 0.000 0.307 25 H C -1.394 174.015 175.328 0.135 0.000 1.403 25 H CA -0.955 55.197 56.048 0.173 0.000 1.145 25 H CB 0.590 30.428 29.762 0.127 0.000 1.844 25 H HN -0.187 nan 8.280 nan 0.000 0.515 26 L N 1.210 122.643 121.223 0.351 0.000 2.341 26 L HA 0.484 4.824 4.340 0.001 0.000 0.278 26 L C -0.372 176.654 176.870 0.259 0.000 1.005 26 L CA -0.899 54.061 54.840 0.201 0.000 0.818 26 L CB 1.958 44.056 42.059 0.065 0.000 1.259 26 L HN 0.666 nan 8.230 nan 0.000 0.418 27 K N 4.485 125.009 120.400 0.206 0.000 2.240 27 K HA 0.621 4.941 4.320 0.001 0.000 0.271 27 K C -1.155 175.502 176.600 0.094 0.000 1.018 27 K CA -0.360 56.020 56.287 0.156 0.000 0.874 27 K CB 0.998 33.592 32.500 0.156 0.000 1.098 27 K HN 0.507 nan 8.250 nan 0.000 0.458 28 I N 6.344 126.959 120.570 0.075 0.000 2.406 28 I HA 0.316 4.487 4.170 0.001 0.000 0.290 28 I C -0.945 175.197 176.117 0.042 0.000 0.999 28 I CA -1.151 60.181 61.300 0.054 0.000 1.124 28 I CB 1.344 39.374 38.000 0.051 0.000 1.289 28 I HN 0.471 nan 8.210 nan 0.000 0.441 29 L N 5.712 126.957 121.223 0.037 0.000 2.354 29 L HA 0.549 4.889 4.340 0.001 0.000 0.269 29 L C -0.360 176.525 176.870 0.024 0.000 1.005 29 L CA -0.428 54.429 54.840 0.029 0.000 0.819 29 L CB 1.821 43.897 42.059 0.028 0.000 1.311 29 L HN 0.552 nan 8.230 nan 0.000 0.423 30 N N 0.287 118.997 118.700 0.017 0.000 2.594 30 N HA 0.467 5.208 4.740 0.001 0.000 0.280 30 N C -1.282 174.233 175.510 0.009 0.000 1.156 30 N CA -0.286 52.771 53.050 0.012 0.000 0.831 30 N CB 1.119 39.611 38.487 0.008 0.000 1.379 30 N HN 0.828 nan 8.380 nan 0.000 0.536 31 T N 0.262 114.821 114.554 0.008 0.000 2.930 31 T HA 0.508 4.858 4.350 0.001 0.000 0.290 31 T C -2.072 172.630 174.700 0.002 0.000 1.052 31 T CA -1.714 60.389 62.100 0.005 0.000 1.017 31 T CB 1.877 70.749 68.868 0.005 0.000 1.137 31 T HN 0.059 nan 8.240 nan 0.000 0.511 32 P HA -0.076 nan 4.420 nan 0.000 0.215 32 P C 1.378 178.676 177.300 -0.003 0.000 1.153 32 P CA 0.972 64.071 63.100 -0.002 0.000 0.853 32 P CB 0.038 31.736 31.700 -0.002 0.000 0.788 33 N N -1.129 117.570 118.700 -0.002 0.000 2.216 33 N HA -0.093 4.647 4.740 0.001 0.000 0.183 33 N C 0.801 176.310 175.510 -0.001 0.000 1.017 33 N CA 1.051 54.100 53.050 -0.003 0.000 0.861 33 N CB -0.038 38.447 38.487 -0.003 0.000 0.986 33 N HN 0.124 nan 8.380 nan 0.000 0.428 34 c N 0.531 119.133 118.600 0.003 0.000 2.865 34 c HA 0.576 5.147 4.570 0.001 0.000 0.280 34 c C 1.130 175.228 174.090 0.013 0.000 1.255 34 c CA 0.066 56.401 56.329 0.010 0.000 1.705 34 c CB -0.869 41.651 42.510 0.015 0.000 2.080 34 c HN 0.618 nan 8.230 nan 0.000 0.591 35 A N 0.640 123.463 122.820 0.005 0.000 6.086 35 A HA -0.199 4.121 4.320 0.001 0.000 0.252 35 A C -0.148 177.440 177.584 0.006 0.000 2.197 35 A CA 0.219 52.255 52.037 -0.002 0.000 0.706 35 A CB -1.512 17.481 19.000 -0.012 0.000 1.023 35 A HN 0.459 nan 8.150 nan 0.000 0.358 36 L N 0.978 122.198 121.223 -0.005 0.000 2.361 36 L HA 0.365 4.706 4.340 0.001 0.000 0.278 36 L C 0.081 176.965 176.870 0.024 0.000 1.113 36 L CA 0.632 55.472 54.840 0.001 0.000 0.849 36 L CB 0.285 42.331 42.059 -0.021 0.000 1.155 36 L HN 0.715 nan 8.230 nan 0.000 0.452 37 Q N 6.214 126.045 119.800 0.052 0.000 2.323 37 Q HA 0.524 4.864 4.340 0.001 0.000 0.271 37 Q C -1.184 174.867 176.000 0.085 0.000 1.048 37 Q CA -0.636 55.235 55.803 0.112 0.000 0.792 37 Q CB 3.130 31.936 28.738 0.113 0.000 1.280 37 Q HN 0.601 nan 8.270 nan 0.000 0.441 38 I N 2.200 122.835 120.570 0.108 0.000 2.389 38 I HA 0.417 4.587 4.170 0.001 0.000 0.288 38 I C -0.587 175.571 176.117 0.069 0.000 0.999 38 I CA -1.011 60.326 61.300 0.061 0.000 1.129 38 I CB 1.884 39.887 38.000 0.004 0.000 1.288 38 I HN 0.217 nan 8.210 nan 0.000 0.444 39 V N 5.278 125.224 119.914 0.054 0.000 2.495 39 V HA 0.705 4.826 4.120 0.001 0.000 0.298 39 V C 0.185 176.304 176.094 0.041 0.000 1.031 39 V CA -0.595 61.730 62.300 0.042 0.000 0.871 39 V CB 1.596 33.444 31.823 0.040 0.000 0.988 39 V HN 0.812 nan 8.190 nan 0.000 0.432 40 A N 4.175 127.008 122.820 0.021 0.000 2.317 40 A HA 0.861 5.181 4.320 0.001 0.000 0.327 40 A C -0.259 177.281 177.584 -0.072 0.000 1.178 40 A CA -0.741 51.291 52.037 -0.007 0.000 0.817 40 A CB 1.051 20.076 19.000 0.043 0.000 1.189 40 A HN 0.822 nan 8.150 nan 0.000 0.489 41 R N 2.539 122.903 120.500 -0.227 0.000 2.207 41 R HA 0.543 4.883 4.340 0.001 0.000 0.334 41 R C -1.071 175.118 176.300 -0.184 0.000 1.013 41 R CA -0.201 55.739 56.100 -0.267 0.000 0.858 41 R CB -0.107 29.824 30.300 -0.616 0.000 1.094 41 R HN 0.656 nan 8.270 nan 0.000 0.457 42 L N 4.794 125.964 121.223 -0.088 0.000 2.395 42 L HA 0.297 4.637 4.340 0.001 0.000 0.269 42 L C 1.481 178.323 176.870 -0.047 0.000 1.133 42 L CA -0.344 54.465 54.840 -0.052 0.000 0.812 42 L CB 1.120 43.166 42.059 -0.020 0.000 1.125 42 L HN 0.751 nan 8.230 nan 0.000 0.452 43 K N 1.909 122.287 120.400 -0.036 0.000 2.076 43 K HA -0.122 4.199 4.320 0.001 0.000 0.204 43 K C 1.755 178.346 176.600 -0.015 0.000 1.051 43 K CA 1.155 57.427 56.287 -0.024 0.000 0.949 43 K CB 0.035 32.521 32.500 -0.022 0.000 0.726 43 K HN 0.802 nan 8.250 nan 0.000 0.443 44 N N 1.133 119.824 118.700 -0.014 0.000 2.309 44 N HA -0.203 4.538 4.740 0.001 0.000 0.182 44 N C 0.507 176.013 175.510 -0.006 0.000 1.018 44 N CA 1.739 54.783 53.050 -0.009 0.000 0.876 44 N CB -0.337 38.145 38.487 -0.008 0.000 0.972 44 N HN 0.607 nan 8.380 nan 0.000 0.434 45 N N -2.273 116.423 118.700 -0.007 0.000 2.116 45 N HA 0.079 4.820 4.740 0.001 0.000 0.230 45 N C -0.478 175.029 175.510 -0.005 0.000 1.326 45 N CA -0.313 52.735 53.050 -0.005 0.000 0.867 45 N CB -0.003 38.482 38.487 -0.003 0.000 1.174 45 N HN -0.083 nan 8.380 nan 0.000 0.506 46 N N 0.558 119.253 118.700 -0.010 0.000 2.713 46 N HA -0.176 4.565 4.740 0.001 0.000 0.251 46 N C -0.928 174.576 175.510 -0.009 0.000 1.117 46 N CA 0.604 53.648 53.050 -0.009 0.000 0.770 46 N CB -0.474 38.016 38.487 0.004 0.000 1.137 46 N HN 0.408 nan 8.380 nan 0.000 0.566 47 R N 0.529 121.022 120.500 -0.012 0.000 2.528 47 R HA 0.289 4.630 4.340 0.001 0.000 0.271 47 R C -0.052 176.239 176.300 -0.015 0.000 1.056 47 R CA -0.181 55.914 56.100 -0.008 0.000 1.117 47 R CB 0.671 30.968 30.300 -0.004 0.000 1.085 47 R HN 0.246 nan 8.270 nan 0.000 0.530 48 Q N 1.157 120.953 119.800 -0.007 0.000 2.307 48 Q HA 0.403 4.743 4.340 0.001 0.000 0.262 48 Q C -1.100 174.897 176.000 -0.006 0.000 0.961 48 Q CA -0.569 55.230 55.803 -0.007 0.000 0.882 48 Q CB 2.286 31.029 28.738 0.008 0.000 1.264 48 Q HN 0.248 nan 8.270 nan 0.000 0.446 49 V N 1.930 121.843 119.914 -0.003 0.000 2.638 49 V HA 0.264 4.385 4.120 0.001 0.000 0.306 49 V C -0.300 175.795 176.094 0.001 0.000 1.052 49 V CA -0.951 61.349 62.300 0.000 0.000 0.885 49 V CB 1.947 33.782 31.823 0.019 0.000 0.999 49 V HN 0.915 nan 8.190 nan 0.000 0.424 50 c N 6.206 124.782 118.600 -0.039 0.000 2.632 50 c HA 0.511 5.081 4.570 0.001 0.000 0.415 50 c C 0.460 174.602 174.090 0.087 0.000 1.332 50 c CA -0.413 55.884 56.329 -0.053 0.000 1.874 50 c CB -1.211 41.081 42.510 -0.364 0.000 2.596 50 c HN 0.780 nan 8.230 nan 0.000 0.590 51 I N 0.534 121.216 120.570 0.188 0.000 2.740 51 I HA 0.473 4.644 4.170 0.001 0.000 0.303 51 I C -0.251 175.979 176.117 0.189 0.000 1.044 51 I CA -0.453 60.947 61.300 0.167 0.000 1.064 51 I CB 1.260 39.276 38.000 0.028 0.000 1.249 51 I HN 0.364 nan 8.210 nan 0.000 0.433 52 D N 6.603 127.031 120.400 0.048 0.000 2.412 52 D HA 0.104 4.744 4.640 0.001 0.000 0.257 52 D C -1.542 174.638 176.300 -0.201 0.000 1.217 52 D CA -1.629 52.289 54.000 -0.136 0.000 0.897 52 D CB 1.362 42.075 40.800 -0.146 0.000 1.132 52 D HN 0.405 nan 8.370 nan 0.000 0.493 53 P HA -0.084 nan 4.420 nan 0.000 0.234 53 P C 0.743 177.907 177.300 -0.227 0.000 1.167 53 P CA 0.626 63.598 63.100 -0.213 0.000 0.763 53 P CB 0.322 31.914 31.700 -0.180 0.000 0.835 54 K N -0.556 119.708 120.400 -0.226 0.000 2.387 54 K HA 0.163 4.483 4.320 0.001 0.000 0.198 54 K C 0.768 177.231 176.600 -0.228 0.000 1.022 54 K CA -0.449 55.719 56.287 -0.198 0.000 1.128 54 K CB -0.187 32.215 32.500 -0.163 0.000 0.853 54 K HN 0.189 nan 8.250 nan 0.000 0.523 55 L N 1.573 122.603 121.223 -0.320 0.000 2.529 55 L HA -0.124 4.216 4.340 0.001 0.000 0.287 55 L C 1.728 178.371 176.870 -0.377 0.000 1.241 55 L CA 0.474 55.075 54.840 -0.398 0.000 0.857 55 L CB 0.497 42.158 42.059 -0.663 0.000 1.113 55 L HN 0.076 nan 8.230 nan 0.000 0.504 56 K N 3.421 123.682 120.400 -0.232 0.000 2.020 56 K HA -0.193 4.128 4.320 0.001 0.000 0.212 56 K C 1.747 178.329 176.600 -0.029 0.000 1.050 56 K CA 2.304 58.542 56.287 -0.082 0.000 0.929 56 K CB -0.197 32.329 32.500 0.043 0.000 0.714 56 K HN 0.834 nan 8.250 nan 0.000 0.443 57 W N 0.747 122.055 121.300 0.014 0.000 2.800 57 W HA -0.027 4.633 4.660 -0.000 0.000 0.249 57 W C 1.183 177.737 176.519 0.059 0.000 1.294 57 W CA -0.036 57.335 57.345 0.044 0.000 1.402 57 W CB -0.486 29.008 29.460 0.056 0.000 1.126 57 W HN -0.028 nan 8.180 nan 0.000 0.652 58 I N 1.936 122.234 120.570 -0.453 0.000 2.127 58 I HA -0.364 3.807 4.170 0.001 0.000 0.241 58 I C 2.803 178.911 176.117 -0.014 0.000 1.075 58 I CA 2.438 63.511 61.300 -0.380 0.000 1.334 58 I CB -1.248 36.420 38.000 -0.552 0.000 1.040 58 I HN 0.132 nan 8.210 nan 0.000 0.405 59 Q N 1.245 121.028 119.800 -0.029 0.000 2.096 59 Q HA -0.279 4.061 4.340 0.001 0.000 0.204 59 Q C 2.172 178.232 176.000 0.100 0.000 0.982 59 Q CA 2.313 58.133 55.803 0.028 0.000 0.850 59 Q CB -0.185 28.554 28.738 0.001 0.000 0.901 59 Q HN 0.547 nan 8.270 nan 0.000 0.422 60 E N -1.065 119.220 120.200 0.143 0.000 2.152 60 E HA -0.228 4.122 4.350 0.001 0.000 0.192 60 E C 1.761 178.492 176.600 0.218 0.000 0.983 60 E CA 0.910 57.406 56.400 0.160 0.000 0.818 60 E CB -0.282 29.519 29.700 0.168 0.000 0.758 60 E HN 0.590 nan 8.360 nan 0.000 0.467 61 Y N 1.132 121.534 120.300 0.171 0.000 2.200 61 Y HA -0.143 4.406 4.550 -0.001 0.000 0.290 61 Y C 1.855 177.829 175.900 0.123 0.000 1.137 61 Y CA 1.598 59.815 58.100 0.196 0.000 1.163 61 Y CB -0.060 38.626 38.460 0.376 0.000 0.988 61 Y HN 0.031 nan 8.280 nan 0.000 0.518 62 L N -0.357 121.080 121.223 0.356 0.000 2.095 62 L HA -0.133 4.208 4.340 0.001 0.000 0.204 62 L C 2.448 179.382 176.870 0.107 0.000 1.080 62 L CA 1.558 56.530 54.840 0.220 0.000 0.759 62 L CB -0.556 41.598 42.059 0.159 0.000 0.914 62 L HN 0.202 nan 8.230 nan 0.000 0.439 63 E N 0.638 120.892 120.200 0.090 0.000 2.085 63 E HA -0.280 4.071 4.350 0.001 0.000 0.194 63 E C 2.099 178.719 176.600 0.032 0.000 0.994 63 E CA 1.362 57.794 56.400 0.053 0.000 0.801 63 E CB 0.182 29.912 29.700 0.050 0.000 0.743 63 E HN 0.150 nan 8.360 nan 0.000 0.453 64 K N -0.274 120.142 120.400 0.026 0.000 2.209 64 K HA -0.054 4.266 4.320 0.001 0.000 0.204 64 K C 1.625 178.207 176.600 -0.029 0.000 1.048 64 K CA 1.081 57.362 56.287 -0.010 0.000 0.940 64 K CB -0.026 32.454 32.500 -0.033 0.000 0.729 64 K HN 0.171 nan 8.250 nan 0.000 0.451 65 A N -0.188 122.615 122.820 -0.029 0.000 2.067 65 A HA 0.039 4.359 4.320 0.001 0.000 0.217 65 A C 1.692 179.276 177.584 -0.000 0.000 1.156 65 A CA 0.706 52.726 52.037 -0.028 0.000 0.683 65 A CB -0.222 18.768 19.000 -0.017 0.000 0.808 65 A HN 0.223 nan 8.150 nan 0.000 0.455 66 L N -0.476 120.755 121.223 0.012 0.000 2.558 66 L HA 0.061 4.402 4.340 0.001 0.000 0.225 66 L C 1.708 178.583 176.870 0.007 0.000 1.128 66 L CA 0.136 54.985 54.840 0.014 0.000 0.868 66 L CB -1.094 40.978 42.059 0.021 0.000 1.006 66 L HN 0.589 nan 8.230 nan 0.000 0.454 67 N N 0.000 118.701 118.700 0.002 0.000 0.000 67 N HA 0.000 4.740 4.740 0.001 0.000 0.000 67 N CA 0.000 53.050 53.050 0.000 0.000 0.000 67 N CB 0.000 38.486 38.487 -0.002 0.000 0.000 67 N HN 0.000 nan 8.380 nan 0.000 0.000