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 1wap_1_D DATA FIRST_RESID 8 DATA SEQUENCE DFVVIKAVED GVNVIGLTRG TDTKFHHSEK LDKGEVIIAQ FTEHTSAIKV DATA SEQUENCE RGEALIQTAY GEMKSEK 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 8 D HA 0.000 nan 4.640 nan 0.000 0.175 8 D C 0.000 176.456 176.300 0.260 0.000 2.045 8 D CA 0.000 54.093 54.000 0.154 0.000 0.868 8 D CB 0.000 40.834 40.800 0.056 0.000 0.688 9 F N -0.245 119.754 119.950 0.081 0.000 2.664 9 F HA 0.817 5.344 4.527 -0.001 0.000 0.317 9 F C -1.139 174.633 175.800 -0.047 0.000 1.108 9 F CA -1.030 56.954 58.000 -0.028 0.000 0.957 9 F CB 0.883 39.857 39.000 -0.043 0.000 1.365 9 F HN 0.147 nan 8.300 nan 0.000 0.475 10 V N -0.412 119.610 119.914 0.181 0.000 2.823 10 V HA 0.890 5.009 4.120 -0.001 0.000 0.312 10 V C -1.401 174.802 176.094 0.182 0.000 1.072 10 V CA -1.069 61.282 62.300 0.084 0.000 0.937 10 V CB 1.321 33.129 31.823 -0.025 0.000 1.013 10 V HN 0.883 nan 8.190 nan 0.000 0.430 11 V N 4.928 124.924 119.914 0.136 0.000 2.417 11 V HA 0.602 4.722 4.120 -0.001 0.000 0.291 11 V C -0.250 175.867 176.094 0.038 0.000 1.024 11 V CA -0.257 62.104 62.300 0.101 0.000 0.861 11 V CB 1.243 33.140 31.823 0.123 0.000 0.985 11 V HN 0.815 nan 8.190 nan 0.000 0.436 12 I N 4.684 125.262 120.570 0.014 0.000 2.478 12 I HA 0.498 4.667 4.170 -0.001 0.000 0.287 12 I C -0.360 175.753 176.117 -0.006 0.000 1.042 12 I CA -0.525 60.774 61.300 -0.002 0.000 1.067 12 I CB 1.946 39.936 38.000 -0.017 0.000 1.233 12 I HN 0.532 nan 8.210 nan 0.000 0.431 13 K N 5.681 126.079 120.400 -0.004 0.000 2.307 13 K HA 0.772 5.091 4.320 -0.001 0.000 0.263 13 K C -0.586 176.007 176.600 -0.010 0.000 0.973 13 K CA -0.508 55.775 56.287 -0.007 0.000 0.846 13 K CB 1.664 34.163 32.500 -0.002 0.000 1.100 13 K HN 0.726 nan 8.250 nan 0.000 0.438 14 A N 3.569 126.380 122.820 -0.014 0.000 2.454 14 A HA 0.202 4.521 4.320 -0.001 0.000 0.260 14 A C 0.882 178.459 177.584 -0.012 0.000 1.106 14 A CA -0.329 51.698 52.037 -0.016 0.000 0.780 14 A CB 0.312 19.300 19.000 -0.021 0.000 1.044 14 A HN 0.763 nan 8.150 nan 0.000 0.498 15 V N 0.296 120.203 119.914 -0.011 0.000 3.565 15 V HA 0.198 4.317 4.120 -0.001 0.000 0.260 15 V C 0.514 176.602 176.094 -0.009 0.000 1.231 15 V CA 1.125 63.420 62.300 -0.008 0.000 1.100 15 V CB -1.227 30.593 31.823 -0.005 0.000 0.807 15 V HN 0.931 nan 8.190 nan 0.000 0.454 16 E N -0.463 119.730 120.200 -0.011 0.000 2.370 16 E HA 0.424 4.773 4.350 -0.001 0.000 0.259 16 E C -1.300 175.292 176.600 -0.014 0.000 0.947 16 E CA -1.011 55.382 56.400 -0.011 0.000 0.809 16 E CB 1.243 30.936 29.700 -0.011 0.000 1.300 16 E HN 0.115 nan 8.360 nan 0.000 0.419 17 D N -0.674 119.718 120.400 -0.014 0.000 2.329 17 D HA 0.281 4.920 4.640 -0.001 0.000 0.246 17 D C 0.616 176.904 176.300 -0.020 0.000 1.111 17 D CA 1.103 55.093 54.000 -0.016 0.000 0.941 17 D CB 1.317 42.109 40.800 -0.013 0.000 1.169 17 D HN 0.840 nan 8.370 nan 0.000 0.441 18 G N 0.598 109.383 108.800 -0.024 0.000 2.179 18 G HA2 -0.253 3.707 3.960 -0.001 0.000 0.257 18 G HA3 -0.253 3.707 3.960 -0.001 0.000 0.257 18 G C 0.425 175.301 174.900 -0.039 0.000 1.010 18 G CA 0.159 45.241 45.100 -0.030 0.000 0.736 18 G HN 0.431 nan 8.290 nan 0.000 0.513 19 V N 0.018 119.908 119.914 -0.040 0.000 2.740 19 V HA 0.272 4.391 4.120 -0.001 0.000 0.303 19 V C 0.757 176.810 176.094 -0.069 0.000 1.054 19 V CA 0.294 62.564 62.300 -0.049 0.000 1.106 19 V CB 1.168 32.967 31.823 -0.041 0.000 0.957 19 V HN 0.486 nan 8.190 nan 0.000 0.486 20 N N 2.090 120.736 118.700 -0.090 0.000 2.321 20 N HA 0.581 5.321 4.740 -0.001 0.000 0.299 20 N C -1.231 174.195 175.510 -0.141 0.000 1.048 20 N CA -0.540 52.432 53.050 -0.129 0.000 0.836 20 N CB 2.183 40.572 38.487 -0.163 0.000 1.269 20 N HN 0.416 nan 8.380 nan 0.000 0.486 21 V N 3.522 123.347 119.914 -0.149 0.000 2.334 21 V HA 0.431 4.551 4.120 -0.001 0.000 0.281 21 V C -0.328 175.646 176.094 -0.200 0.000 1.016 21 V CA -0.539 61.674 62.300 -0.144 0.000 0.832 21 V CB 0.389 32.157 31.823 -0.093 0.000 0.999 21 V HN 0.557 nan 8.190 nan 0.000 0.439 22 I N 4.023 124.440 120.570 -0.254 0.000 2.378 22 I HA 0.603 4.773 4.170 -0.001 0.000 0.291 22 I C 0.902 176.857 176.117 -0.270 0.000 0.992 22 I CA -0.316 60.768 61.300 -0.359 0.000 1.154 22 I CB 1.758 39.368 38.000 -0.650 0.000 1.315 22 I HN 0.647 nan 8.210 nan 0.000 0.448 23 G N 6.439 115.068 108.800 -0.286 0.000 2.356 23 G HA2 0.612 4.571 3.960 -0.001 0.000 0.298 23 G HA3 0.612 4.571 3.960 -0.001 0.000 0.298 23 G C -0.834 173.898 174.900 -0.280 0.000 1.145 23 G CA -0.355 44.581 45.100 -0.273 0.000 0.850 23 G HN 0.287 nan 8.290 nan 0.000 0.487 24 L N 1.496 122.755 121.223 0.060 0.000 2.325 24 L HA 0.423 4.762 4.340 -0.001 0.000 0.278 24 L C 1.151 178.213 176.870 0.321 0.000 1.023 24 L CA -0.585 54.390 54.840 0.224 0.000 0.811 24 L CB 1.824 44.036 42.059 0.255 0.000 1.249 24 L HN 0.666 nan 8.230 nan 0.000 0.431 25 T N -0.135 114.623 114.554 0.341 0.000 2.888 25 T HA 0.261 4.610 4.350 -0.001 0.000 0.301 25 T C 0.295 175.114 174.700 0.197 0.000 1.001 25 T CA -0.650 61.645 62.100 0.325 0.000 1.147 25 T CB 0.424 69.437 68.868 0.242 0.000 0.931 25 T HN 0.566 nan 8.240 nan 0.000 0.541 26 R N 1.727 122.323 120.500 0.160 0.000 2.543 26 R HA 0.520 4.859 4.340 -0.001 0.000 0.277 26 R C 0.734 177.068 176.300 0.057 0.000 1.074 26 R CA 0.910 57.063 56.100 0.088 0.000 1.076 26 R CB -0.295 30.030 30.300 0.042 0.000 0.993 26 R HN 1.181 nan 8.270 nan 0.000 0.459 27 G N 0.825 109.648 108.800 0.040 0.000 2.316 27 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.349 27 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.349 27 G C 0.470 175.386 174.900 0.026 0.000 1.274 27 G CA -0.111 45.005 45.100 0.026 0.000 1.018 27 G HN 0.615 nan 8.290 nan 0.000 0.486 28 T N -1.912 112.654 114.554 0.020 0.000 2.788 28 T HA 0.059 4.408 4.350 -0.001 0.000 0.268 28 T C 0.616 175.327 174.700 0.018 0.000 1.044 28 T CA 2.226 64.336 62.100 0.016 0.000 1.139 28 T CB -0.261 68.614 68.868 0.011 0.000 0.867 28 T HN 0.493 nan 8.240 nan 0.000 0.454 29 D N 1.449 121.864 120.400 0.025 0.000 2.225 29 D HA 0.464 5.104 4.640 -0.001 0.000 0.249 29 D C -0.683 175.638 176.300 0.036 0.000 1.052 29 D CA -0.055 53.958 54.000 0.023 0.000 0.909 29 D CB 1.571 42.385 40.800 0.024 0.000 1.186 29 D HN 0.170 nan 8.370 nan 0.000 0.431 30 T N 2.197 116.762 114.554 0.018 0.000 2.934 30 T HA 0.418 4.767 4.350 -0.001 0.000 0.328 30 T C 0.015 174.699 174.700 -0.027 0.000 1.068 30 T CA -0.728 61.389 62.100 0.027 0.000 1.018 30 T CB 0.902 69.784 68.868 0.024 0.000 1.009 30 T HN 0.094 nan 8.240 nan 0.000 0.471 31 K N 1.362 121.766 120.400 0.007 0.000 2.444 31 K HA 0.648 4.967 4.320 -0.001 0.000 0.252 31 K C -1.120 175.512 176.600 0.054 0.000 0.993 31 K CA -1.025 55.216 56.287 -0.077 0.000 0.847 31 K CB 1.567 34.075 32.500 0.013 0.000 1.340 31 K HN 0.253 nan 8.250 nan 0.000 0.446 32 F N 2.544 122.502 119.950 0.014 0.000 2.444 32 F HA 0.135 4.661 4.527 -0.001 0.000 0.360 32 F C 1.423 177.220 175.800 -0.006 0.000 1.106 32 F CA -0.602 57.370 58.000 -0.047 0.000 1.170 32 F CB 0.083 39.047 39.000 -0.060 0.000 1.113 32 F HN 0.660 nan 8.300 nan 0.000 0.521 33 H N -0.505 118.718 119.070 0.256 0.000 2.562 33 H HA 0.222 4.777 4.556 -0.001 0.000 0.267 33 H C -0.174 175.283 175.328 0.215 0.000 0.959 33 H CA 0.476 56.633 56.048 0.181 0.000 1.204 33 H CB 0.050 29.895 29.762 0.139 0.000 1.430 33 H HN 0.584 nan 8.280 nan 0.000 0.545 34 H N -0.543 118.452 119.070 -0.125 0.000 3.140 34 H HA 0.460 5.015 4.556 -0.001 0.000 0.336 34 H C -1.722 173.525 175.328 -0.134 0.000 1.142 34 H CA -0.773 55.251 56.048 -0.040 0.000 1.308 34 H CB 1.453 31.263 29.762 0.080 0.000 1.970 34 H HN 0.163 nan 8.280 nan 0.000 0.521 35 S N 3.479 118.773 115.700 -0.677 0.000 2.438 35 S HA 0.213 4.682 4.470 -0.001 0.000 0.316 35 S C -0.495 173.596 174.600 -0.849 0.000 1.084 35 S CA -0.694 57.139 58.200 -0.612 0.000 1.107 35 S CB 1.056 64.044 63.200 -0.352 0.000 0.981 35 S HN 0.577 nan 8.310 nan 0.000 0.466 36 E N 2.776 122.657 120.200 -0.531 0.000 2.130 36 E HA 0.271 4.620 4.350 -0.001 0.000 0.284 36 E C -0.348 176.168 176.600 -0.141 0.000 1.018 36 E CA -0.645 55.623 56.400 -0.220 0.000 0.817 36 E CB 0.502 30.221 29.700 0.033 0.000 1.078 36 E HN 0.286 nan 8.360 nan 0.000 0.396 37 K N 4.420 124.760 120.400 -0.100 0.000 2.322 37 K HA 0.229 4.548 4.320 -0.001 0.000 0.283 37 K C -1.031 175.543 176.600 -0.042 0.000 1.042 37 K CA -0.058 56.186 56.287 -0.071 0.000 0.958 37 K CB 0.363 32.830 32.500 -0.055 0.000 0.984 37 K HN 0.597 nan 8.250 nan 0.000 0.473 38 L N 5.106 126.303 121.223 -0.044 0.000 2.345 38 L HA 0.311 4.650 4.340 -0.001 0.000 0.274 38 L C -0.617 176.236 176.870 -0.028 0.000 0.999 38 L CA -0.689 54.132 54.840 -0.032 0.000 0.849 38 L CB 1.365 43.403 42.059 -0.034 0.000 1.220 38 L HN 0.805 nan 8.230 nan 0.000 0.422 39 D N 3.195 123.582 120.400 -0.021 0.000 2.383 39 D HA 0.079 4.718 4.640 -0.001 0.000 0.248 39 D C 0.099 176.389 176.300 -0.016 0.000 1.170 39 D CA -0.285 53.704 54.000 -0.018 0.000 0.977 39 D CB 1.345 42.136 40.800 -0.015 0.000 1.120 39 D HN 0.280 nan 8.370 nan 0.000 0.481 40 K N -0.155 120.236 120.400 -0.014 0.000 2.511 40 K HA 0.100 4.419 4.320 -0.001 0.000 0.280 40 K C 0.932 177.526 176.600 -0.010 0.000 1.008 40 K CA 0.889 57.169 56.287 -0.012 0.000 1.050 40 K CB 0.033 32.527 32.500 -0.010 0.000 0.889 40 K HN 0.628 nan 8.250 nan 0.000 0.484 41 G N 2.776 111.570 108.800 -0.010 0.000 2.205 41 G HA2 -0.274 3.686 3.960 -0.001 0.000 0.261 41 G HA3 -0.274 3.686 3.960 -0.001 0.000 0.261 41 G C -0.169 174.725 174.900 -0.009 0.000 0.980 41 G CA 0.338 45.433 45.100 -0.008 0.000 0.632 41 G HN 0.683 nan 8.290 nan 0.000 0.533 42 E N -0.338 119.855 120.200 -0.012 0.000 2.349 42 E HA 0.553 4.903 4.350 -0.001 0.000 0.262 42 E C -0.292 176.300 176.600 -0.014 0.000 1.088 42 E CA -0.446 55.946 56.400 -0.013 0.000 0.899 42 E CB 2.108 31.799 29.700 -0.014 0.000 1.044 42 E HN 0.134 nan 8.360 nan 0.000 0.420 43 V N 2.864 122.769 119.914 -0.015 0.000 2.656 43 V HA 0.433 4.553 4.120 -0.001 0.000 0.307 43 V C -0.380 175.701 176.094 -0.022 0.000 1.051 43 V CA -0.731 61.560 62.300 -0.016 0.000 0.893 43 V CB 1.803 33.618 31.823 -0.013 0.000 0.999 43 V HN 0.561 nan 8.190 nan 0.000 0.426 44 I N 4.793 125.349 120.570 -0.023 0.000 2.509 44 I HA 0.611 4.781 4.170 -0.001 0.000 0.293 44 I C -1.389 174.708 176.117 -0.033 0.000 1.020 44 I CA -0.815 60.467 61.300 -0.030 0.000 1.088 44 I CB 1.785 39.769 38.000 -0.027 0.000 1.267 44 I HN 0.552 nan 8.210 nan 0.000 0.430 45 I N 7.925 128.459 120.570 -0.060 0.000 2.354 45 I HA 0.572 4.742 4.170 -0.001 0.000 0.286 45 I C -0.137 175.926 176.117 -0.091 0.000 1.007 45 I CA -0.008 61.242 61.300 -0.083 0.000 1.167 45 I CB 1.579 39.459 38.000 -0.200 0.000 1.320 45 I HN 0.538 nan 8.210 nan 0.000 0.458 46 A N 6.013 128.809 122.820 -0.040 0.000 2.343 46 A HA 0.723 5.042 4.320 -0.001 0.000 0.316 46 A C -0.523 177.018 177.584 -0.072 0.000 1.104 46 A CA -0.627 51.369 52.037 -0.070 0.000 0.768 46 A CB 0.973 19.916 19.000 -0.095 0.000 1.213 46 A HN 0.654 nan 8.150 nan 0.000 0.456 47 Q N 0.566 120.330 119.800 -0.059 0.000 2.260 47 Q HA 0.478 4.817 4.340 -0.001 0.000 0.238 47 Q C -1.213 174.675 176.000 -0.187 0.000 0.948 47 Q CA -0.242 55.547 55.803 -0.023 0.000 0.895 47 Q CB 1.103 29.880 28.738 0.064 0.000 1.218 47 Q HN 0.659 nan 8.270 nan 0.000 0.470 48 F N 0.788 120.794 119.950 0.094 0.000 2.399 48 F HA 0.278 4.805 4.527 -0.000 0.000 0.342 48 F C 0.942 176.782 175.800 0.067 0.000 1.106 48 F CA 0.083 58.127 58.000 0.073 0.000 1.196 48 F CB 1.203 40.232 39.000 0.049 0.000 1.163 48 F HN 0.505 nan 8.300 nan 0.000 0.547 49 T N -1.481 113.216 114.554 0.237 0.000 2.681 49 T HA 0.287 4.637 4.350 -0.001 0.000 0.296 49 T C 0.579 175.327 174.700 0.080 0.000 1.157 49 T CA -0.665 61.517 62.100 0.136 0.000 1.025 49 T CB 1.410 70.351 68.868 0.121 0.000 1.441 49 T HN 0.397 nan 8.240 nan 0.000 0.504 50 E N -0.027 120.172 120.200 -0.002 0.000 2.160 50 E HA -0.152 4.198 4.350 -0.001 0.000 0.195 50 E C 1.406 177.815 176.600 -0.319 0.000 0.991 50 E CA 1.959 58.260 56.400 -0.165 0.000 0.810 50 E CB -0.425 29.125 29.700 -0.249 0.000 0.742 50 E HN 0.796 nan 8.360 nan 0.000 0.466 51 H N -2.070 117.004 119.070 0.006 0.000 2.595 51 H HA 0.296 4.851 4.556 -0.001 0.000 0.265 51 H C -0.236 175.130 175.328 0.062 0.000 0.953 51 H CA 0.987 57.009 56.048 -0.044 0.000 1.197 51 H CB 0.809 30.436 29.762 -0.225 0.000 1.438 51 H HN -0.110 nan 8.280 nan 0.000 0.531 52 T N 0.006 114.710 114.554 0.250 0.000 2.833 52 T HA 0.198 4.547 4.350 -0.001 0.000 0.297 52 T C 0.513 175.433 174.700 0.366 0.000 1.015 52 T CA -0.430 61.887 62.100 0.362 0.000 0.963 52 T CB 1.275 70.348 68.868 0.341 0.000 0.955 52 T HN 0.288 nan 8.240 nan 0.000 0.449 53 S N 1.072 116.969 115.700 0.327 0.000 2.559 53 S HA 0.643 5.112 4.470 -0.001 0.000 0.226 53 S C 0.465 175.241 174.600 0.293 0.000 1.000 53 S CA -0.403 57.968 58.200 0.285 0.000 0.948 53 S CB 0.475 63.745 63.200 0.117 0.000 0.870 53 S HN 0.829 nan 8.310 nan 0.000 0.497 54 A N 0.888 123.939 122.820 0.385 0.000 2.549 54 A HA 0.800 5.120 4.320 -0.001 0.000 0.297 54 A C -1.321 176.444 177.584 0.301 0.000 1.061 54 A CA -0.741 51.518 52.037 0.370 0.000 0.690 54 A CB 1.111 20.235 19.000 0.205 0.000 1.287 54 A HN 0.389 nan 8.150 nan 0.000 0.402 55 I N 1.233 121.948 120.570 0.241 0.000 2.498 55 I HA 0.444 4.613 4.170 -0.001 0.000 0.290 55 I C -0.160 175.972 176.117 0.025 0.000 1.032 55 I CA -0.482 60.849 61.300 0.051 0.000 1.073 55 I CB 2.272 40.228 38.000 -0.074 0.000 1.251 55 I HN 0.690 nan 8.210 nan 0.000 0.426 56 K N 5.257 125.622 120.400 -0.058 0.000 2.207 56 K HA 0.748 5.067 4.320 -0.001 0.000 0.255 56 K C -1.515 175.015 176.600 -0.117 0.000 0.941 56 K CA -0.569 55.670 56.287 -0.080 0.000 0.825 56 K CB 1.964 34.386 32.500 -0.129 0.000 1.119 56 K HN 0.393 nan 8.250 nan 0.000 0.430 57 V N 4.309 124.177 119.914 -0.077 0.000 2.448 57 V HA 0.467 4.587 4.120 -0.001 0.000 0.295 57 V C -0.457 175.595 176.094 -0.070 0.000 1.025 57 V CA -0.862 61.392 62.300 -0.077 0.000 0.859 57 V CB 1.447 33.242 31.823 -0.047 0.000 0.988 57 V HN 0.740 nan 8.190 nan 0.000 0.431 58 R N 2.891 123.341 120.500 -0.084 0.000 2.439 58 R HA 0.694 5.033 4.340 -0.001 0.000 0.310 58 R C 0.024 176.293 176.300 -0.053 0.000 0.955 58 R CA 0.450 56.511 56.100 -0.066 0.000 0.853 58 R CB 1.609 31.859 30.300 -0.082 0.000 1.171 58 R HN 1.175 nan 8.270 nan 0.000 0.449 59 G N 2.407 111.186 108.800 -0.035 0.000 2.423 59 G HA2 -0.179 3.780 3.960 -0.001 0.000 0.684 59 G HA3 -0.179 3.780 3.960 -0.001 0.000 0.684 59 G C -1.323 173.564 174.900 -0.022 0.000 1.309 59 G CA -0.877 44.206 45.100 -0.029 0.000 0.950 59 G HN 0.632 nan 8.290 nan 0.000 0.587 60 E N -0.006 120.184 120.200 -0.017 0.000 2.257 60 E HA 0.582 4.931 4.350 -0.001 0.000 0.278 60 E C 0.358 176.950 176.600 -0.013 0.000 1.049 60 E CA 0.429 56.821 56.400 -0.013 0.000 0.876 60 E CB 0.499 30.193 29.700 -0.009 0.000 1.035 60 E HN 1.607 nan 8.360 nan 0.000 0.419 61 A N 4.068 126.882 122.820 -0.011 0.000 2.612 61 A HA 0.502 4.821 4.320 -0.001 0.000 0.293 61 A C -1.920 175.661 177.584 -0.004 0.000 1.075 61 A CA -0.851 51.180 52.037 -0.010 0.000 0.680 61 A CB 1.195 20.185 19.000 -0.017 0.000 1.279 61 A HN 0.571 nan 8.150 nan 0.000 0.411 62 L N 1.490 122.712 121.223 -0.002 0.000 2.282 62 L HA 0.757 5.097 4.340 -0.001 0.000 0.288 62 L C -1.026 175.847 176.870 0.005 0.000 1.033 62 L CA -0.173 54.669 54.840 0.004 0.000 0.807 62 L CB 0.608 42.670 42.059 0.006 0.000 1.209 62 L HN 0.526 nan 8.230 nan 0.000 0.423 63 I N 4.727 125.302 120.570 0.008 0.000 2.377 63 I HA 0.410 4.580 4.170 -0.001 0.000 0.293 63 I C -0.425 175.699 176.117 0.012 0.000 0.987 63 I CA -0.540 60.766 61.300 0.009 0.000 1.185 63 I CB 1.586 39.590 38.000 0.007 0.000 1.341 63 I HN 0.583 nan 8.210 nan 0.000 0.455 64 Q N 4.639 124.448 119.800 0.015 0.000 2.333 64 Q HA 0.568 4.908 4.340 -0.001 0.000 0.267 64 Q C -0.475 175.510 176.000 -0.025 0.000 1.012 64 Q CA -0.729 55.079 55.803 0.009 0.000 0.824 64 Q CB 2.705 31.460 28.738 0.028 0.000 1.290 64 Q HN 0.797 nan 8.270 nan 0.000 0.449 65 T N -2.430 112.082 114.554 -0.070 0.000 2.831 65 T HA 0.609 4.958 4.350 -0.001 0.000 0.287 65 T C 0.820 175.400 174.700 -0.200 0.000 1.070 65 T CA -0.159 61.829 62.100 -0.186 0.000 1.010 65 T CB 1.066 69.773 68.868 -0.268 0.000 1.264 65 T HN 0.475 nan 8.240 nan 0.000 0.532 66 A N -0.226 122.395 122.820 -0.331 0.000 2.032 66 A HA -0.007 4.312 4.320 -0.001 0.000 0.221 66 A C 1.533 179.146 177.584 0.048 0.000 1.165 66 A CA 1.387 53.309 52.037 -0.192 0.000 0.645 66 A CB -1.195 17.670 19.000 -0.225 0.000 0.807 66 A HN 0.811 nan 8.150 nan 0.000 0.453 67 Y N -0.943 119.337 120.300 -0.034 0.000 2.466 67 Y HA 0.421 4.970 4.550 -0.001 0.000 0.272 67 Y C 1.576 177.469 175.900 -0.012 0.000 1.169 67 Y CA -0.278 57.810 58.100 -0.019 0.000 1.285 67 Y CB -0.877 37.575 38.460 -0.013 0.000 1.078 67 Y HN 0.492 nan 8.280 nan 0.000 0.523 68 G N 0.155 109.020 108.800 0.107 0.000 2.342 68 G HA2 -0.110 3.850 3.960 -0.001 0.000 0.220 68 G HA3 -0.110 3.850 3.960 -0.001 0.000 0.220 68 G C -1.002 173.926 174.900 0.046 0.000 1.243 68 G CA -1.027 44.113 45.100 0.068 0.000 1.083 68 G HN 0.075 nan 8.290 nan 0.000 0.500 69 E N -0.660 119.564 120.200 0.041 0.000 2.222 69 E HA 0.685 5.035 4.350 -0.001 0.000 0.272 69 E C -0.407 176.214 176.600 0.034 0.000 0.982 69 E CA -0.716 55.702 56.400 0.031 0.000 0.842 69 E CB 1.941 31.656 29.700 0.024 0.000 1.144 69 E HN 0.539 nan 8.360 nan 0.000 0.397 70 M N 2.138 121.755 119.600 0.027 0.000 2.378 70 M HA 0.283 4.762 4.480 -0.001 0.000 0.289 70 M C -1.823 174.488 176.300 0.018 0.000 1.136 70 M CA -0.527 54.789 55.300 0.027 0.000 0.917 70 M CB 1.934 34.555 32.600 0.034 0.000 1.669 70 M HN 0.251 nan 8.290 nan 0.000 0.461 71 K N 2.305 122.714 120.400 0.015 0.000 2.274 71 K HA 0.731 5.050 4.320 -0.001 0.000 0.262 71 K C -1.051 175.553 176.600 0.007 0.000 0.961 71 K CA -0.437 55.856 56.287 0.009 0.000 0.833 71 K CB 1.049 33.554 32.500 0.008 0.000 1.102 71 K HN 0.815 nan 8.250 nan 0.000 0.436 72 S N 2.551 118.253 115.700 0.002 0.000 2.610 72 S HA 0.344 4.814 4.470 -0.001 0.000 0.273 72 S C -0.330 174.268 174.600 -0.003 0.000 1.274 72 S CA -0.823 57.377 58.200 -0.001 0.000 1.023 72 S CB 1.491 64.686 63.200 -0.009 0.000 0.962 72 S HN 0.659 nan 8.310 nan 0.000 0.523 73 E N 0.588 120.787 120.200 -0.003 0.000 2.207 73 E HA 0.362 4.711 4.350 -0.001 0.000 0.270 73 E C -0.151 176.445 176.600 -0.006 0.000 0.927 73 E CA -0.873 55.525 56.400 -0.003 0.000 0.799 73 E CB 1.411 31.111 29.700 0.000 0.000 1.172 73 E HN 0.661 nan 8.360 nan 0.000 0.404 74 K N 0.000 120.396 120.400 -0.006 0.000 2.780 74 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 74 K CA 0.000 56.282 56.287 -0.007 0.000 0.838 74 K CB 0.000 32.497 32.500 -0.005 0.000 1.064 74 K HN 0.000 nan 8.250 nan 0.000 0.543