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 1jpy_1_X DATA FIRST_RESID 9 DATA SEQUENCE TFFQKPESCP XXXGGSMKLD IGIINENQRV SMSRNIESRS TSPWNYTVTW DATA SEQUENCE DPNRYPSEVV QAQcRNLGcI NAQGKEDISM NSVPIQQETL VVRRKHQGCS DATA SEQUENCE VSFQLEKVLV TVGcTcVTPV 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 T HA 0.000 nan 4.350 nan 0.000 0.228 9 T C 0.000 174.722 174.700 0.037 0.000 1.109 9 T CA 0.000 62.145 62.100 0.075 0.000 1.349 9 T CB 0.000 68.918 68.868 0.084 0.000 0.612 10 F N 1.372 121.239 119.950 -0.138 0.000 2.293 10 F HA 0.319 4.846 4.527 0.000 0.000 0.300 10 F C 1.308 176.822 175.800 -0.476 0.000 1.086 10 F CA 0.983 58.779 58.000 -0.341 0.000 1.375 10 F CB -0.205 38.493 39.000 -0.503 0.000 1.045 10 F HN 0.223 nan 8.300 nan 0.000 0.516 11 F N 0.132 120.118 119.950 0.060 0.000 2.717 11 F HA 0.155 4.682 4.527 0.000 0.000 0.295 11 F C 1.026 176.800 175.800 -0.043 0.000 1.117 11 F CA -0.330 57.665 58.000 -0.009 0.000 1.361 11 F CB -0.693 38.363 39.000 0.093 0.000 1.112 11 F HN -0.072 nan 8.300 nan 0.000 0.594 12 Q N 1.145 121.005 119.800 0.099 0.000 2.306 12 Q HA 0.331 4.671 4.340 0.000 0.000 0.241 12 Q C -0.346 175.651 176.000 -0.004 0.000 0.948 12 Q CA -0.496 55.340 55.803 0.055 0.000 0.886 12 Q CB 1.324 30.093 28.738 0.053 0.000 1.227 12 Q HN 0.132 nan 8.270 nan 0.000 0.457 13 K N 0.995 121.396 120.400 0.002 0.000 2.209 13 K HA 0.445 4.766 4.320 0.000 0.000 0.238 13 K C -2.137 174.456 176.600 -0.012 0.000 1.028 13 K CA -1.848 54.430 56.287 -0.015 0.000 0.935 13 K CB 0.324 32.821 32.500 -0.005 0.000 1.162 13 K HN 0.602 nan 8.250 nan 0.000 0.485 14 P HA 0.023 nan 4.420 nan 0.000 0.278 14 P C 0.343 177.640 177.300 -0.004 0.000 1.238 14 P CA -0.077 63.016 63.100 -0.011 0.000 0.794 14 P CB 0.975 32.667 31.700 -0.014 0.000 0.955 15 E N 1.714 121.914 120.200 -0.001 0.000 2.197 15 E HA -0.282 4.068 4.350 0.000 0.000 0.205 15 E C 1.562 178.162 176.600 0.000 0.000 1.029 15 E CA 2.163 58.564 56.400 0.001 0.000 0.828 15 E CB -0.196 29.505 29.700 0.002 0.000 0.737 15 E HN 0.482 nan 8.360 nan 0.000 0.464 16 S N -0.282 115.417 115.700 -0.002 0.000 2.382 16 S HA -0.119 4.352 4.470 0.000 0.000 0.228 16 S C 1.063 175.661 174.600 -0.002 0.000 1.027 16 S CA 0.838 59.037 58.200 -0.002 0.000 0.991 16 S CB -0.446 62.752 63.200 -0.004 0.000 0.823 16 S HN 0.410 nan 8.310 nan 0.000 0.469 17 C N 4.076 123.374 119.300 -0.003 0.000 2.665 17 C HA 0.310 4.770 4.460 0.000 0.000 0.416 17 C C -0.878 174.112 174.990 -0.001 0.000 1.305 17 C CA -1.593 57.423 59.018 -0.003 0.000 1.903 17 C CB -0.830 26.907 27.740 -0.004 0.000 2.704 17 C HN 0.554 nan 8.230 nan 0.000 0.629 23 G N 1.634 110.435 108.800 0.002 0.000 2.716 23 G HA2 0.540 4.500 3.960 0.000 0.000 0.333 23 G HA3 0.540 4.500 3.960 0.000 0.000 0.333 23 G C 0.051 174.955 174.900 0.006 0.000 1.168 23 G CA 0.523 45.627 45.100 0.006 0.000 1.064 23 G HN 0.909 nan 8.290 nan 0.000 0.479 24 S N 2.200 117.904 115.700 0.007 0.000 2.593 24 S HA 0.794 5.264 4.470 0.000 0.000 0.297 24 S C 0.241 174.855 174.600 0.022 0.000 1.112 24 S CA -0.765 57.440 58.200 0.008 0.000 1.043 24 S CB 1.872 65.078 63.200 0.009 0.000 1.054 24 S HN 0.363 nan 8.310 nan 0.000 0.516 25 M N 1.573 121.191 119.600 0.030 0.000 2.527 25 M HA 0.480 4.960 4.480 0.000 0.000 0.283 25 M C 0.111 176.443 176.300 0.054 0.000 1.188 25 M CA -0.574 54.758 55.300 0.053 0.000 0.941 25 M CB 0.758 33.417 32.600 0.098 0.000 1.498 25 M HN 0.659 nan 8.290 nan 0.000 0.510 26 K N 1.445 121.877 120.400 0.055 0.000 2.234 26 K HA 0.460 4.780 4.320 0.000 0.000 0.277 26 K C -1.801 174.832 176.600 0.055 0.000 1.038 26 K CA -0.524 55.791 56.287 0.047 0.000 0.888 26 K CB 0.718 33.236 32.500 0.029 0.000 1.091 26 K HN 0.455 nan 8.250 nan 0.000 0.467 27 L N 4.882 126.137 121.223 0.054 0.000 2.287 27 L HA 0.331 4.671 4.340 0.000 0.000 0.287 27 L C -1.070 175.804 176.870 0.006 0.000 1.022 27 L CA -0.242 54.621 54.840 0.038 0.000 0.814 27 L CB 1.225 43.307 42.059 0.039 0.000 1.217 27 L HN 0.588 nan 8.230 nan 0.000 0.420 28 D N 5.204 125.602 120.400 -0.004 0.000 2.304 28 D HA 0.288 4.928 4.640 0.000 0.000 0.250 28 D C 0.340 176.611 176.300 -0.048 0.000 1.107 28 D CA 0.025 54.015 54.000 -0.017 0.000 0.885 28 D CB 1.182 41.977 40.800 -0.008 0.000 1.192 28 D HN 0.529 nan 8.370 nan 0.000 0.436 29 I N -0.884 119.657 120.570 -0.048 0.000 2.872 29 I HA 0.376 4.546 4.170 0.000 0.000 0.291 29 I C 0.991 177.068 176.117 -0.066 0.000 1.216 29 I CA -0.257 61.001 61.300 -0.070 0.000 1.424 29 I CB -0.077 37.894 38.000 -0.049 0.000 1.351 29 I HN 0.449 nan 8.210 nan 0.000 0.592 30 G N 5.552 114.299 108.800 -0.089 0.000 2.907 30 G HA2 -0.027 3.934 3.960 0.000 0.000 0.686 30 G HA3 -0.027 3.934 3.960 0.000 0.000 0.686 30 G C -1.020 173.836 174.900 -0.073 0.000 1.115 30 G CA -0.974 44.085 45.100 -0.068 0.000 0.760 30 G HN 0.644 nan 8.290 nan 0.000 0.620 31 I N 2.802 123.337 120.570 -0.060 0.000 2.339 31 I HA 0.385 4.555 4.170 0.000 0.000 0.290 31 I C 1.033 177.148 176.117 -0.003 0.000 0.994 31 I CA -0.868 60.410 61.300 -0.038 0.000 1.191 31 I CB 1.357 39.346 38.000 -0.017 0.000 1.343 31 I HN 0.443 nan 8.210 nan 0.000 0.458 32 I N 7.054 127.626 120.570 0.003 0.000 2.648 32 I HA -0.005 4.165 4.170 0.000 0.000 0.284 32 I C 0.869 176.997 176.117 0.018 0.000 1.153 32 I CA 0.470 61.776 61.300 0.010 0.000 1.426 32 I CB -0.025 37.982 38.000 0.012 0.000 1.381 32 I HN 0.578 nan 8.210 nan 0.000 0.571 33 N N 3.399 122.109 118.700 0.016 0.000 2.708 33 N HA -0.251 4.489 4.740 0.000 0.000 0.249 33 N C 1.148 176.674 175.510 0.027 0.000 1.097 33 N CA 1.241 54.303 53.050 0.018 0.000 0.710 33 N CB -1.082 37.414 38.487 0.016 0.000 1.032 33 N HN 0.765 nan 8.380 nan 0.000 0.551 34 E N 0.416 120.637 120.200 0.035 0.000 2.160 34 E HA -0.159 4.191 4.350 0.000 0.000 0.195 34 E C 0.812 177.437 176.600 0.042 0.000 0.991 34 E CA 1.605 58.038 56.400 0.056 0.000 0.810 34 E CB -0.051 29.689 29.700 0.068 0.000 0.742 34 E HN 0.641 nan 8.360 nan 0.000 0.466 35 N N 0.138 118.854 118.700 0.027 0.000 2.336 35 N HA -0.032 4.708 4.740 0.000 0.000 0.189 35 N C -0.024 175.493 175.510 0.011 0.000 1.113 35 N CA -0.174 52.887 53.050 0.019 0.000 0.858 35 N CB 0.239 38.736 38.487 0.017 0.000 0.970 35 N HN 0.113 nan 8.380 nan 0.000 0.471 36 Q N 2.115 121.922 119.800 0.012 0.000 2.263 36 Q HA 0.005 4.345 4.340 0.000 0.000 0.289 36 Q C -0.213 175.789 176.000 0.003 0.000 1.061 36 Q CA 0.104 55.911 55.803 0.008 0.000 0.927 36 Q CB 0.425 29.169 28.738 0.009 0.000 1.154 36 Q HN 0.342 nan 8.270 nan 0.000 0.378 37 R N 1.198 121.699 120.500 0.002 0.000 2.902 37 R HA 0.649 4.989 4.340 0.000 0.000 0.258 37 R C -0.934 175.367 176.300 0.002 0.000 1.071 37 R CA -1.008 55.090 56.100 -0.002 0.000 1.024 37 R CB 0.995 31.293 30.300 -0.005 0.000 1.184 37 R HN 0.352 nan 8.270 nan 0.000 0.492 38 V N 0.489 120.403 119.914 0.001 0.000 2.775 38 V HA 0.342 4.462 4.120 0.000 0.000 0.299 38 V C -0.661 175.444 176.094 0.018 0.000 1.062 38 V CA 0.251 62.557 62.300 0.011 0.000 1.063 38 V CB 1.453 33.283 31.823 0.012 0.000 0.994 38 V HN 0.808 nan 8.190 nan 0.000 0.483 39 S N 7.305 123.021 115.700 0.026 0.000 2.756 39 S HA 0.723 5.193 4.470 0.000 0.000 0.303 39 S C -0.721 173.905 174.600 0.044 0.000 1.135 39 S CA -0.670 57.549 58.200 0.030 0.000 1.066 39 S CB 0.557 63.771 63.200 0.023 0.000 1.008 39 S HN 0.780 nan 8.310 nan 0.000 0.482 40 M N 1.917 121.552 119.600 0.057 0.000 2.691 40 M HA 0.455 4.936 4.480 0.000 0.000 0.293 40 M C -0.085 176.254 176.300 0.066 0.000 1.259 40 M CA -0.808 54.538 55.300 0.077 0.000 0.827 40 M CB 2.277 34.951 32.600 0.124 0.000 1.753 40 M HN 0.432 nan 8.290 nan 0.000 0.465 41 S N 1.270 117.009 115.700 0.066 0.000 2.552 41 S HA 0.142 4.612 4.470 0.000 0.000 0.289 41 S C -0.024 174.597 174.600 0.034 0.000 1.304 41 S CA -0.183 58.042 58.200 0.042 0.000 1.063 41 S CB 0.070 63.292 63.200 0.037 0.000 0.848 41 S HN 0.465 nan 8.310 nan 0.000 0.499 42 R N 2.874 123.385 120.500 0.018 0.000 2.537 42 R HA -0.034 4.306 4.340 0.000 0.000 0.281 42 R C 0.495 176.787 176.300 -0.014 0.000 0.988 42 R CA 0.156 56.260 56.100 0.008 0.000 1.077 42 R CB -0.148 30.152 30.300 0.000 0.000 0.932 42 R HN 0.685 nan 8.270 nan 0.000 0.409 43 N N 1.701 120.388 118.700 -0.022 0.000 2.714 43 N HA -0.284 4.456 4.740 0.000 0.000 0.250 43 N C 0.752 176.165 175.510 -0.161 0.000 1.117 43 N CA 0.932 53.933 53.050 -0.083 0.000 0.719 43 N CB -1.028 37.411 38.487 -0.081 0.000 1.081 43 N HN 0.699 nan 8.380 nan 0.000 0.557 44 I N 1.068 121.570 120.570 -0.112 0.000 2.761 44 I HA -0.237 3.933 4.170 0.000 0.000 0.266 44 I C 2.090 177.852 176.117 -0.591 0.000 1.239 44 I CA 1.641 62.853 61.300 -0.147 0.000 1.451 44 I CB 0.146 38.192 38.000 0.076 0.000 1.096 44 I HN 0.198 nan 8.210 nan 0.000 0.465 45 E N -0.399 119.264 120.200 -0.896 0.000 2.479 45 E HA 0.012 4.362 4.350 0.000 0.000 0.193 45 E C 1.180 177.176 176.600 -1.007 0.000 1.049 45 E CA 0.461 55.723 56.400 -1.896 0.000 0.870 45 E CB 0.276 28.682 29.700 -2.157 0.000 0.944 45 E HN 0.418 nan 8.360 nan 0.000 0.492 46 S N 0.847 116.217 115.700 -0.550 0.000 2.891 46 S HA 0.201 4.671 4.470 0.000 0.000 0.247 46 S C 1.721 176.187 174.600 -0.223 0.000 1.063 46 S CA -0.267 57.740 58.200 -0.322 0.000 0.857 46 S CB 0.033 63.102 63.200 -0.218 0.000 0.800 46 S HN 0.108 nan 8.310 nan 0.000 0.540 47 R N 1.868 122.256 120.500 -0.188 0.000 2.377 47 R HA 0.134 4.474 4.340 0.000 0.000 0.207 47 R C 0.779 177.025 176.300 -0.090 0.000 1.075 47 R CA 0.178 56.211 56.100 -0.112 0.000 1.035 47 R CB -0.164 30.088 30.300 -0.080 0.000 0.857 47 R HN 0.243 nan 8.270 nan 0.000 0.475 48 S N -0.321 115.302 115.700 -0.129 0.000 2.617 48 S HA 0.039 4.510 4.470 0.000 0.000 0.269 48 S C 1.599 176.193 174.600 -0.009 0.000 1.292 48 S CA -0.378 57.801 58.200 -0.036 0.000 1.010 48 S CB 1.438 64.647 63.200 0.015 0.000 0.944 48 S HN 0.335 nan 8.310 nan 0.000 0.536 49 T N -0.035 114.536 114.554 0.028 0.000 2.995 49 T HA 0.007 4.357 4.350 0.000 0.000 0.269 49 T C 0.851 175.574 174.700 0.038 0.000 1.091 49 T CA 0.920 63.034 62.100 0.024 0.000 1.128 49 T CB -0.429 68.456 68.868 0.028 0.000 0.891 49 T HN 0.723 nan 8.240 nan 0.000 0.492 50 S N 1.815 117.563 115.700 0.079 0.000 2.060 50 S HA 0.466 4.936 4.470 0.000 0.000 0.156 50 S C -2.954 171.759 174.600 0.188 0.000 1.690 50 S CA -1.513 56.752 58.200 0.109 0.000 1.238 50 S CB 0.920 64.187 63.200 0.112 0.000 1.150 50 S HN 0.200 nan 8.310 nan 0.000 0.437 51 P HA 0.213 nan 4.420 nan 0.000 0.268 51 P C -0.478 176.879 177.300 0.094 0.000 1.208 51 P CA 0.005 63.074 63.100 -0.053 0.000 0.777 51 P CB 0.205 31.825 31.700 -0.133 0.000 0.875 52 W N 0.872 122.079 121.300 -0.154 0.000 3.017 52 W HA 0.597 5.258 4.660 0.000 0.000 0.341 52 W C -1.040 175.327 176.519 -0.254 0.000 1.180 52 W CA -0.774 56.457 57.345 -0.189 0.000 1.097 52 W CB 0.399 29.730 29.460 -0.214 0.000 1.468 52 W HN 0.063 nan 8.180 nan 0.000 0.584 53 N N 0.198 118.946 118.700 0.080 0.000 2.404 53 N HA 0.398 5.138 4.740 0.000 0.000 0.297 53 N C -1.835 173.724 175.510 0.082 0.000 1.163 53 N CA -0.688 52.357 53.050 -0.008 0.000 0.864 53 N CB 1.129 39.641 38.487 0.041 0.000 1.247 53 N HN 0.397 nan 8.380 nan 0.000 0.510 54 Y N -0.025 120.375 120.300 0.167 0.000 2.328 54 Y HA 0.351 4.901 4.550 0.000 0.000 0.336 54 Y C 0.063 176.019 175.900 0.094 0.000 0.960 54 Y CA -0.561 57.635 58.100 0.160 0.000 1.134 54 Y CB 1.458 40.000 38.460 0.137 0.000 1.166 54 Y HN 0.230 nan 8.280 nan 0.000 0.464 55 T N 3.896 118.608 114.554 0.262 0.000 2.770 55 T HA 0.451 4.801 4.350 0.000 0.000 0.283 55 T C -0.507 174.267 174.700 0.123 0.000 0.988 55 T CA -0.559 61.633 62.100 0.153 0.000 0.957 55 T CB 1.010 69.946 68.868 0.113 0.000 0.930 55 T HN 0.230 nan 8.240 nan 0.000 0.443 56 V N 4.528 124.499 119.914 0.095 0.000 2.465 56 V HA 0.561 4.681 4.120 0.000 0.000 0.279 56 V C 0.768 176.918 176.094 0.093 0.000 1.045 56 V CA -0.483 61.862 62.300 0.076 0.000 0.938 56 V CB 1.426 33.287 31.823 0.064 0.000 0.986 56 V HN 1.077 nan 8.190 nan 0.000 0.467 57 T N 2.161 116.772 114.554 0.096 0.000 2.856 57 T HA 0.633 4.984 4.350 0.000 0.000 0.283 57 T C -1.216 173.592 174.700 0.179 0.000 1.008 57 T CA -0.669 61.503 62.100 0.119 0.000 0.997 57 T CB 1.548 70.459 68.868 0.071 0.000 0.992 57 T HN 0.685 nan 8.240 nan 0.000 0.454 58 W N 2.819 124.117 121.300 -0.003 0.000 2.883 58 W HA 0.621 5.281 4.660 0.000 0.000 0.335 58 W C -1.809 174.710 176.519 0.001 0.000 1.083 58 W CA -0.537 56.805 57.345 -0.005 0.000 1.233 58 W CB 1.676 31.134 29.460 -0.003 0.000 1.412 58 W HN 0.778 nan 8.180 nan 0.000 0.490 59 D N 7.394 127.335 120.400 -0.765 0.000 2.788 59 D HA 0.254 4.895 4.640 0.000 0.000 0.247 59 D C -1.596 174.037 176.300 -1.112 0.000 1.236 59 D CA -1.969 51.593 54.000 -0.730 0.000 0.898 59 D CB 3.054 43.657 40.800 -0.327 0.000 1.401 59 D HN 0.188 nan 8.370 nan 0.000 0.549 60 P HA -0.036 nan 4.420 nan 0.000 0.222 60 P C 0.362 177.472 177.300 -0.316 0.000 1.147 60 P CA 0.582 63.244 63.100 -0.730 0.000 0.790 60 P CB 0.544 32.050 31.700 -0.324 0.000 0.780 61 N N -0.288 118.261 118.700 -0.252 0.000 2.273 61 N HA 0.091 4.831 4.740 0.000 0.000 0.231 61 N C 0.416 175.878 175.510 -0.081 0.000 1.134 61 N CA -0.018 52.959 53.050 -0.123 0.000 0.856 61 N CB 0.982 39.407 38.487 -0.103 0.000 1.068 61 N HN 0.252 nan 8.380 nan 0.000 0.510 62 R N 0.148 120.577 120.500 -0.119 0.000 2.837 62 R HA 0.289 4.629 4.340 0.000 0.000 0.271 62 R C -1.829 174.480 176.300 0.015 0.000 0.993 62 R CA -0.582 55.489 56.100 -0.049 0.000 0.931 62 R CB 1.655 31.891 30.300 -0.107 0.000 1.206 62 R HN -0.025 nan 8.270 nan 0.000 0.474 63 Y N 4.779 125.041 120.300 -0.064 0.000 2.329 63 Y HA 0.467 5.017 4.550 0.000 0.000 0.328 63 Y C -2.478 173.391 175.900 -0.051 0.000 0.992 63 Y CA -2.189 55.876 58.100 -0.058 0.000 1.151 63 Y CB 1.715 40.143 38.460 -0.053 0.000 1.150 63 Y HN 0.528 nan 8.280 nan 0.000 0.450 64 P HA 0.166 nan 4.420 nan 0.000 0.275 64 P C 0.089 177.243 177.300 -0.243 0.000 1.266 64 P CA 0.014 62.816 63.100 -0.497 0.000 0.793 64 P CB 1.435 32.885 31.700 -0.417 0.000 1.074 65 S N -1.036 114.534 115.700 -0.217 0.000 2.357 65 S HA -0.051 4.419 4.470 0.000 0.000 0.221 65 S C 0.519 174.997 174.600 -0.203 0.000 1.031 65 S CA 1.116 59.166 58.200 -0.251 0.000 0.982 65 S CB -0.275 62.830 63.200 -0.157 0.000 0.853 65 S HN 0.534 nan 8.310 nan 0.000 0.458 66 E N 1.115 121.270 120.200 -0.074 0.000 2.151 66 E HA 0.479 4.829 4.350 0.000 0.000 0.275 66 E C -1.511 175.062 176.600 -0.044 0.000 0.936 66 E CA -0.324 56.078 56.400 0.003 0.000 0.777 66 E CB 2.057 31.798 29.700 0.068 0.000 1.108 66 E HN -0.045 nan 8.360 nan 0.000 0.401 67 V N 3.822 123.722 119.914 -0.024 0.000 2.407 67 V HA 0.188 4.308 4.120 0.000 0.000 0.291 67 V C -0.128 175.964 176.094 -0.004 0.000 1.018 67 V CA -0.841 61.440 62.300 -0.031 0.000 0.842 67 V CB 1.740 33.544 31.823 -0.032 0.000 0.996 67 V HN 0.437 nan 8.190 nan 0.000 0.426 68 V N 5.484 125.388 119.914 -0.016 0.000 2.498 68 V HA 0.373 4.493 4.120 0.000 0.000 0.279 68 V C 0.016 176.144 176.094 0.057 0.000 1.048 68 V CA -0.369 61.935 62.300 0.007 0.000 0.967 68 V CB 1.507 33.280 31.823 -0.083 0.000 0.988 68 V HN 0.799 nan 8.190 nan 0.000 0.473 69 Q N 2.825 122.688 119.800 0.104 0.000 2.306 69 Q HA 0.761 5.101 4.340 0.000 0.000 0.265 69 Q C -0.269 175.846 176.000 0.192 0.000 1.022 69 Q CA -0.425 55.442 55.803 0.107 0.000 0.853 69 Q CB 2.475 31.255 28.738 0.070 0.000 1.327 69 Q HN 0.833 nan 8.270 nan 0.000 0.449 70 A N 1.661 124.562 122.820 0.135 0.000 2.330 70 A HA 0.698 5.018 4.320 0.000 0.000 0.329 70 A C -0.931 176.681 177.584 0.046 0.000 1.135 70 A CA -0.470 51.644 52.037 0.129 0.000 0.817 70 A CB 1.626 20.581 19.000 -0.076 0.000 1.269 70 A HN 0.665 nan 8.150 nan 0.000 0.469 71 Q N 0.215 120.066 119.800 0.084 0.000 2.268 71 Q HA 0.375 4.715 4.340 0.000 0.000 0.266 71 Q C -1.580 174.484 176.000 0.105 0.000 1.006 71 Q CA -0.616 55.226 55.803 0.065 0.000 0.824 71 Q CB 1.764 30.540 28.738 0.063 0.000 1.306 71 Q HN 0.878 nan 8.270 nan 0.000 0.424 72 c N 3.790 122.434 118.600 0.073 0.000 2.590 72 c HA 0.057 4.628 4.570 0.000 0.000 0.411 72 c C 1.771 175.903 174.090 0.070 0.000 1.420 72 c CA -0.104 56.282 56.329 0.095 0.000 1.643 72 c CB -0.541 42.000 42.510 0.051 0.000 2.528 72 c HN 0.845 nan 8.230 nan 0.000 0.606 73 R N 2.336 122.877 120.500 0.070 0.000 2.148 73 R HA -0.022 4.318 4.340 0.000 0.000 0.223 73 R C 0.176 176.489 176.300 0.022 0.000 1.088 73 R CA 0.941 57.060 56.100 0.032 0.000 0.985 73 R CB -0.120 30.184 30.300 0.006 0.000 0.880 73 R HN 0.773 nan 8.270 nan 0.000 0.451 74 N N -0.730 117.987 118.700 0.028 0.000 2.405 74 N HA 0.134 4.875 4.740 0.000 0.000 0.285 74 N C -0.191 175.331 175.510 0.020 0.000 1.262 74 N CA -0.662 52.400 53.050 0.019 0.000 0.773 74 N CB 1.743 40.239 38.487 0.015 0.000 1.490 74 N HN -0.189 nan 8.380 nan 0.000 0.486 75 L N 0.379 121.610 121.223 0.014 0.000 2.270 75 L HA 0.357 4.697 4.340 0.000 0.000 0.210 75 L C 0.907 177.784 176.870 0.012 0.000 1.104 75 L CA 1.342 56.189 54.840 0.012 0.000 0.804 75 L CB -0.542 41.522 42.059 0.008 0.000 0.937 75 L HN 0.690 nan 8.230 nan 0.000 0.450 76 G N -2.621 106.186 108.800 0.012 0.000 3.107 76 G HA2 0.477 4.437 3.960 0.000 0.000 0.232 76 G HA3 0.477 4.437 3.960 0.000 0.000 0.232 76 G C -0.944 173.966 174.900 0.017 0.000 1.339 76 G CA -0.004 45.103 45.100 0.012 0.000 1.033 76 G HN 0.205 nan 8.290 nan 0.000 0.567 77 c N -1.377 117.232 118.600 0.015 0.000 2.656 77 c HA 0.781 5.352 4.570 0.000 0.000 0.404 77 c C 0.122 174.219 174.090 0.011 0.000 1.423 77 c CA -0.661 55.679 56.329 0.018 0.000 1.784 77 c CB 0.540 43.062 42.510 0.021 0.000 2.093 77 c HN 0.519 nan 8.230 nan 0.000 0.492 78 I N 1.357 121.932 120.570 0.008 0.000 2.797 78 I HA 0.426 4.596 4.170 0.000 0.000 0.307 78 I C -0.562 175.556 176.117 0.001 0.000 1.033 78 I CA -0.230 61.071 61.300 0.001 0.000 1.071 78 I CB 1.756 39.753 38.000 -0.006 0.000 1.255 78 I HN 0.875 nan 8.210 nan 0.000 0.445 79 N N 2.338 121.037 118.700 -0.001 0.000 2.906 79 N HA 0.550 5.290 4.740 0.000 0.000 0.327 79 N C 0.533 176.041 175.510 -0.004 0.000 1.344 79 N CA -0.482 52.568 53.050 -0.001 0.000 0.823 79 N CB 0.410 38.897 38.487 -0.000 0.000 1.351 79 N HN 0.572 nan 8.380 nan 0.000 0.604 80 A N -0.323 122.495 122.820 -0.003 0.000 1.859 80 A HA -0.281 4.039 4.320 0.000 0.000 0.217 80 A C 1.946 179.526 177.584 -0.007 0.000 1.198 80 A CA 2.111 54.145 52.037 -0.005 0.000 0.629 80 A CB -1.362 17.636 19.000 -0.004 0.000 0.830 80 A HN 0.709 nan 8.150 nan 0.000 0.446 81 Q N -1.604 118.193 119.800 -0.006 0.000 2.173 81 Q HA 0.097 4.437 4.340 0.000 0.000 0.208 81 Q C 1.394 177.389 176.000 -0.009 0.000 0.989 81 Q CA 1.730 57.529 55.803 -0.007 0.000 0.872 81 Q CB -0.456 28.279 28.738 -0.005 0.000 0.909 81 Q HN 1.323 nan 8.270 nan 0.000 0.420 82 G N -1.367 107.428 108.800 -0.009 0.000 2.151 82 G HA2 -0.137 3.823 3.960 0.000 0.000 0.156 82 G HA3 -0.137 3.823 3.960 0.000 0.000 0.156 82 G C -0.416 174.478 174.900 -0.010 0.000 1.017 82 G CA -0.397 44.696 45.100 -0.012 0.000 0.686 82 G HN 0.009 nan 8.290 nan 0.000 0.503 83 K N 0.469 120.865 120.400 -0.007 0.000 2.259 83 K HA 0.452 4.772 4.320 0.000 0.000 0.252 83 K C -0.008 176.591 176.600 -0.003 0.000 0.936 83 K CA -0.789 55.495 56.287 -0.005 0.000 0.810 83 K CB 2.184 34.681 32.500 -0.004 0.000 1.143 83 K HN 0.405 nan 8.250 nan 0.000 0.427 84 E N 1.824 122.022 120.200 -0.002 0.000 2.373 84 E HA -0.036 4.314 4.350 0.000 0.000 0.267 84 E C -0.875 175.726 176.600 0.001 0.000 1.032 84 E CA 0.021 56.421 56.400 0.000 0.000 0.889 84 E CB 0.704 30.405 29.700 0.001 0.000 0.984 84 E HN 0.370 nan 8.360 nan 0.000 0.425 85 D N 5.503 125.905 120.400 0.003 0.000 2.440 85 D HA 0.085 4.725 4.640 0.000 0.000 0.252 85 D C 0.853 177.156 176.300 0.005 0.000 1.180 85 D CA -0.521 53.481 54.000 0.003 0.000 0.894 85 D CB 0.565 41.367 40.800 0.003 0.000 1.111 85 D HN 0.601 nan 8.370 nan 0.000 0.544 86 I N 1.321 121.894 120.570 0.004 0.000 3.456 86 I HA -0.043 4.127 4.170 0.000 0.000 0.291 86 I C 1.497 177.617 176.117 0.004 0.000 1.307 86 I CA 0.214 61.516 61.300 0.004 0.000 1.333 86 I CB -0.375 37.627 38.000 0.004 0.000 1.032 86 I HN 0.145 nan 8.210 nan 0.000 0.506 87 S N 0.300 116.002 115.700 0.004 0.000 2.481 87 S HA 0.143 4.613 4.470 0.000 0.000 0.231 87 S C 0.910 175.513 174.600 0.004 0.000 0.996 87 S CA 0.145 58.347 58.200 0.003 0.000 0.942 87 S CB -0.060 63.141 63.200 0.003 0.000 0.768 87 S HN 0.366 nan 8.310 nan 0.000 0.520 88 M N 1.813 121.416 119.600 0.005 0.000 2.598 88 M HA 0.469 4.949 4.480 0.000 0.000 0.317 88 M C -1.026 175.279 176.300 0.008 0.000 1.179 88 M CA -0.319 54.985 55.300 0.007 0.000 0.936 88 M CB 1.633 34.239 32.600 0.009 0.000 1.713 88 M HN 0.147 nan 8.290 nan 0.000 0.460 89 N N -0.212 118.493 118.700 0.008 0.000 2.361 89 N HA 0.390 5.130 4.740 0.000 0.000 0.302 89 N C -1.003 174.515 175.510 0.014 0.000 1.074 89 N CA -0.420 52.635 53.050 0.009 0.000 0.850 89 N CB 1.808 40.298 38.487 0.005 0.000 1.228 89 N HN 0.451 nan 8.380 nan 0.000 0.491 90 S N 1.416 117.127 115.700 0.018 0.000 2.410 90 S HA 0.363 4.833 4.470 0.000 0.000 0.304 90 S C -0.222 174.387 174.600 0.014 0.000 1.095 90 S CA -0.720 57.496 58.200 0.027 0.000 1.089 90 S CB -0.023 63.200 63.200 0.039 0.000 0.968 90 S HN 0.360 nan 8.310 nan 0.000 0.480 91 V N 3.013 122.929 119.914 0.002 0.000 3.046 91 V HA 0.848 4.969 4.120 0.000 0.000 0.316 91 V C -2.768 173.300 176.094 -0.043 0.000 1.104 91 V CA -2.864 59.427 62.300 -0.016 0.000 1.006 91 V CB 1.750 33.563 31.823 -0.018 0.000 1.058 91 V HN 0.525 nan 8.190 nan 0.000 0.440 92 P HA 0.572 nan 4.420 nan 0.000 0.286 92 P C -0.977 176.256 177.300 -0.111 0.000 1.261 92 P CA -0.482 62.556 63.100 -0.104 0.000 0.821 92 P CB 1.550 33.201 31.700 -0.081 0.000 1.013 93 I N 2.044 122.516 120.570 -0.162 0.000 2.339 93 I HA 0.307 4.477 4.170 0.000 0.000 0.290 93 I C 0.614 176.658 176.117 -0.122 0.000 0.994 93 I CA -0.425 60.795 61.300 -0.134 0.000 1.191 93 I CB 1.308 39.213 38.000 -0.158 0.000 1.343 93 I HN 0.188 nan 8.210 nan 0.000 0.458 94 Q N 5.004 124.755 119.800 -0.082 0.000 2.312 94 Q HA 0.447 4.787 4.340 0.000 0.000 0.263 94 Q C -1.025 174.943 176.000 -0.052 0.000 0.995 94 Q CA -0.823 54.941 55.803 -0.065 0.000 0.853 94 Q CB 2.683 31.391 28.738 -0.049 0.000 1.300 94 Q HN 0.464 nan 8.270 nan 0.000 0.448 95 Q N 1.750 121.521 119.800 -0.047 0.000 2.365 95 Q HA 0.252 4.593 4.340 0.000 0.000 0.269 95 Q C -1.588 174.394 176.000 -0.030 0.000 1.061 95 Q CA -0.450 55.331 55.803 -0.037 0.000 0.816 95 Q CB 1.811 30.527 28.738 -0.037 0.000 1.325 95 Q HN 0.531 nan 8.270 nan 0.000 0.446 96 E N 1.952 122.137 120.200 -0.025 0.000 2.115 96 E HA 0.387 4.737 4.350 0.000 0.000 0.282 96 E C -1.173 175.415 176.600 -0.019 0.000 0.987 96 E CA -0.186 56.202 56.400 -0.021 0.000 0.797 96 E CB 1.105 30.793 29.700 -0.020 0.000 1.086 96 E HN 0.646 nan 8.360 nan 0.000 0.397 97 T N 3.265 117.810 114.554 -0.016 0.000 2.926 97 T HA 0.537 4.887 4.350 0.000 0.000 0.289 97 T C -1.352 173.345 174.700 -0.005 0.000 1.054 97 T CA -0.657 61.436 62.100 -0.012 0.000 1.015 97 T CB 0.875 69.734 68.868 -0.015 0.000 1.167 97 T HN 0.259 nan 8.240 nan 0.000 0.526 98 L N 2.330 123.555 121.223 0.004 0.000 2.334 98 L HA 0.839 5.179 4.340 0.000 0.000 0.276 98 L C -0.566 176.320 176.870 0.026 0.000 1.014 98 L CA -0.522 54.327 54.840 0.016 0.000 0.815 98 L CB 1.724 43.798 42.059 0.026 0.000 1.268 98 L HN 0.475 nan 8.230 nan 0.000 0.428 99 V N 2.990 122.923 119.914 0.031 0.000 3.049 99 V HA 0.615 4.735 4.120 0.000 0.000 0.309 99 V C -1.093 175.041 176.094 0.066 0.000 1.148 99 V CA -0.671 61.657 62.300 0.046 0.000 0.990 99 V CB 2.996 34.824 31.823 0.008 0.000 1.039 99 V HN 0.388 nan 8.190 nan 0.000 0.430 100 V N 4.668 124.652 119.914 0.117 0.000 2.427 100 V HA 0.583 4.703 4.120 0.000 0.000 0.286 100 V C -0.012 176.149 176.094 0.112 0.000 1.034 100 V CA -0.668 61.699 62.300 0.111 0.000 0.893 100 V CB 1.547 33.428 31.823 0.096 0.000 0.982 100 V HN 0.822 nan 8.190 nan 0.000 0.452 101 R N 3.115 123.667 120.500 0.086 0.000 2.346 101 R HA 0.517 4.857 4.340 0.000 0.000 0.311 101 R C -0.177 176.162 176.300 0.065 0.000 0.983 101 R CA -0.651 55.475 56.100 0.044 0.000 0.880 101 R CB 1.087 31.378 30.300 -0.015 0.000 1.100 101 R HN 0.711 nan 8.270 nan 0.000 0.453 102 R N 3.119 123.638 120.500 0.033 0.000 2.254 102 R HA 0.218 4.558 4.340 0.000 0.000 0.318 102 R C -0.771 175.391 176.300 -0.230 0.000 1.031 102 R CA -0.274 55.780 56.100 -0.078 0.000 0.905 102 R CB 0.734 31.048 30.300 0.024 0.000 1.050 102 R HN 0.507 nan 8.270 nan 0.000 0.456 103 K N 2.583 122.737 120.400 -0.410 0.000 2.259 103 K HA 0.380 4.700 4.320 0.000 0.000 0.249 103 K C -0.549 175.733 176.600 -0.531 0.000 0.942 103 K CA -0.842 55.125 56.287 -0.533 0.000 0.816 103 K CB 1.730 33.806 32.500 -0.706 0.000 1.155 103 K HN 0.723 nan 8.250 nan 0.000 0.428 104 H N -0.626 118.365 119.070 -0.132 0.000 1.452 104 H HA -0.241 4.315 4.556 0.000 0.000 0.090 104 H C -0.376 174.892 175.328 -0.101 0.000 2.464 104 H CA 1.141 57.125 56.048 -0.107 0.000 1.901 104 H CB -0.674 29.020 29.762 -0.113 0.000 2.257 104 H HN 0.716 nan 8.280 nan 0.000 0.961 105 Q N 0.895 120.750 119.800 0.090 0.000 2.685 105 Q HA 0.465 4.805 4.340 0.000 0.000 0.301 105 Q C 0.706 176.714 176.000 0.012 0.000 0.924 105 Q CA -0.168 55.647 55.803 0.021 0.000 0.755 105 Q CB 1.502 30.252 28.738 0.020 0.000 1.470 105 Q HN 1.565 nan 8.270 nan 0.000 0.434 106 G N 0.403 109.208 108.800 0.008 0.000 2.565 106 G HA2 -0.366 3.594 3.960 0.000 0.000 0.295 106 G HA3 -0.366 3.594 3.960 0.000 0.000 0.295 106 G C 0.767 175.670 174.900 0.005 0.000 1.165 106 G CA 0.672 45.776 45.100 0.007 0.000 0.977 106 G HN 1.101 nan 8.290 nan 0.000 0.546 107 C N 1.388 120.686 119.300 -0.003 0.000 2.735 107 C HA 0.426 4.886 4.460 0.000 0.000 0.271 107 C C 2.832 177.813 174.990 -0.015 0.000 1.281 107 C CA 1.339 60.355 59.018 -0.003 0.000 1.719 107 C CB -0.726 27.011 27.740 -0.005 0.000 2.024 107 C HN 0.917 nan 8.230 nan 0.000 0.566 108 S N 0.347 116.030 115.700 -0.029 0.000 2.631 108 S HA 0.098 4.568 4.470 0.000 0.000 0.217 108 S C 0.423 175.027 174.600 0.007 0.000 0.958 108 S CA -0.076 58.093 58.200 -0.052 0.000 0.920 108 S CB -0.622 62.496 63.200 -0.137 0.000 0.776 108 S HN 0.387 nan 8.310 nan 0.000 0.517 109 V N 3.584 123.486 119.914 -0.020 0.000 2.599 109 V HA 0.414 4.535 4.120 0.000 0.000 0.300 109 V C 0.049 175.978 176.094 -0.276 0.000 1.034 109 V CA 0.281 62.505 62.300 -0.125 0.000 1.115 109 V CB 0.457 32.186 31.823 -0.156 0.000 0.934 109 V HN 0.679 nan 8.190 nan 0.000 0.485 110 S N 6.415 121.850 115.700 -0.443 0.000 2.704 110 S HA 0.849 5.319 4.470 0.000 0.000 0.296 110 S C -1.082 172.958 174.600 -0.934 0.000 1.138 110 S CA -0.778 57.118 58.200 -0.508 0.000 0.875 110 S CB 1.833 64.953 63.200 -0.133 0.000 1.151 110 S HN 0.548 nan 8.310 nan 0.000 0.500 111 F N 0.180 120.102 119.950 -0.048 0.000 2.577 111 F HA 0.715 5.242 4.527 0.000 0.000 0.318 111 F C 0.084 175.841 175.800 -0.072 0.000 1.065 111 F CA -0.525 57.436 58.000 -0.065 0.000 0.929 111 F CB 2.231 41.194 39.000 -0.062 0.000 1.237 111 F HN 0.653 nan 8.300 nan 0.000 0.468 112 Q N 2.395 122.249 119.800 0.091 0.000 2.284 112 Q HA 0.516 4.857 4.340 0.000 0.000 0.269 112 Q C -1.652 174.354 176.000 0.011 0.000 1.026 112 Q CA -0.681 55.125 55.803 0.006 0.000 0.831 112 Q CB 2.310 31.020 28.738 -0.047 0.000 1.322 112 Q HN 0.691 nan 8.270 nan 0.000 0.419 113 L N 2.190 123.403 121.223 -0.016 0.000 2.439 113 L HA 0.385 4.725 4.340 0.000 0.000 0.269 113 L C 0.201 177.066 176.870 -0.008 0.000 1.179 113 L CA 0.206 55.046 54.840 0.000 0.000 0.828 113 L CB 0.455 42.514 42.059 0.001 0.000 1.106 113 L HN 0.619 nan 8.230 nan 0.000 0.467 114 E N 3.078 123.280 120.200 0.004 0.000 2.293 114 E HA 0.297 4.647 4.350 0.000 0.000 0.270 114 E C -1.403 175.197 176.600 0.001 0.000 0.879 114 E CA -0.934 55.464 56.400 -0.004 0.000 0.756 114 E CB 2.173 31.868 29.700 -0.008 0.000 1.208 114 E HN 0.482 nan 8.360 nan 0.000 0.428 115 K N 3.338 123.736 120.400 -0.003 0.000 2.183 115 K HA 0.413 4.733 4.320 0.000 0.000 0.274 115 K C -1.246 175.350 176.600 -0.006 0.000 1.009 115 K CA -0.623 55.663 56.287 -0.003 0.000 0.888 115 K CB 1.513 34.012 32.500 -0.002 0.000 1.078 115 K HN 0.329 nan 8.250 nan 0.000 0.459 116 V N 5.097 125.006 119.914 -0.008 0.000 2.733 116 V HA 0.401 4.521 4.120 0.000 0.000 0.306 116 V C -1.275 174.812 176.094 -0.012 0.000 1.084 116 V CA -0.925 61.369 62.300 -0.010 0.000 0.905 116 V CB 1.497 33.313 31.823 -0.012 0.000 1.010 116 V HN 0.758 nan 8.190 nan 0.000 0.424 117 L N 6.104 127.320 121.223 -0.012 0.000 2.319 117 L HA 0.623 4.963 4.340 0.000 0.000 0.280 117 L C -0.315 176.545 176.870 -0.016 0.000 1.099 117 L CA -0.496 54.334 54.840 -0.016 0.000 0.828 117 L CB 1.424 43.474 42.059 -0.016 0.000 1.150 117 L HN 0.529 nan 8.230 nan 0.000 0.442 118 V N 1.893 121.794 119.914 -0.022 0.000 2.555 118 V HA 0.303 4.423 4.120 0.000 0.000 0.302 118 V C 0.181 176.253 176.094 -0.037 0.000 1.038 118 V CA -0.569 61.718 62.300 -0.021 0.000 0.887 118 V CB 2.019 33.830 31.823 -0.020 0.000 0.991 118 V HN 0.724 nan 8.190 nan 0.000 0.434 119 T N 3.924 118.457 114.554 -0.036 0.000 2.794 119 T HA 0.208 4.558 4.350 0.000 0.000 0.304 119 T C 1.134 175.773 174.700 -0.101 0.000 0.973 119 T CA -0.248 61.807 62.100 -0.076 0.000 0.972 119 T CB 1.060 69.891 68.868 -0.062 0.000 0.952 119 T HN 0.426 nan 8.240 nan 0.000 0.509 120 V N 2.167 121.993 119.914 -0.146 0.000 2.667 120 V HA 0.282 4.402 4.120 0.000 0.000 0.252 120 V C 1.509 177.350 176.094 -0.421 0.000 1.065 120 V CA 1.281 63.486 62.300 -0.159 0.000 1.083 120 V CB -1.032 30.712 31.823 -0.132 0.000 0.692 120 V HN 1.068 nan 8.190 nan 0.000 0.468 121 G N -2.022 106.350 108.800 -0.713 0.000 2.327 121 G HA2 0.320 4.281 3.960 0.000 0.000 0.291 121 G HA3 0.320 4.281 3.960 0.000 0.000 0.291 121 G C -1.675 172.644 174.900 -0.968 0.000 1.290 121 G CA -0.044 44.071 45.100 -1.642 0.000 0.857 121 G HN 0.108 nan 8.290 nan 0.000 0.520 122 c N -0.614 117.451 118.600 -0.892 0.000 2.614 122 c HA 0.955 5.525 4.570 0.000 0.000 0.320 122 c C 0.625 174.677 174.090 -0.065 0.000 1.200 122 c CA -0.318 55.867 56.329 -0.241 0.000 1.700 122 c CB 1.379 43.893 42.510 0.008 0.000 2.275 122 c HN 1.065 nan 8.230 nan 0.000 0.492 123 T N -0.565 113.972 114.554 -0.028 0.000 2.926 123 T HA 0.595 4.945 4.350 0.000 0.000 0.289 123 T C -0.869 173.851 174.700 0.032 0.000 1.054 123 T CA -0.349 61.763 62.100 0.021 0.000 1.015 123 T CB 1.315 70.177 68.868 -0.010 0.000 1.167 123 T HN 0.956 nan 8.240 nan 0.000 0.526 124 c N 4.227 122.849 118.600 0.037 0.000 2.322 124 c HA 0.879 5.449 4.570 0.000 0.000 0.324 124 c C -0.074 174.026 174.090 0.016 0.000 1.284 124 c CA -0.210 56.136 56.329 0.029 0.000 1.606 124 c CB -1.032 41.498 42.510 0.034 0.000 2.251 124 c HN 0.786 nan 8.230 nan 0.000 0.502 125 V N 3.721 123.642 119.914 0.011 0.000 3.181 125 V HA 0.757 4.878 4.120 0.000 0.000 0.314 125 V C -0.034 176.064 176.094 0.006 0.000 1.173 125 V CA -0.392 61.912 62.300 0.006 0.000 1.052 125 V CB 1.482 33.305 31.823 0.001 0.000 1.123 125 V HN 0.755 nan 8.190 nan 0.000 0.454 126 T N 2.294 116.850 114.554 0.004 0.000 2.786 126 T HA 0.603 4.953 4.350 0.000 0.000 0.283 126 T C -2.560 172.141 174.700 0.002 0.000 0.992 126 T CA -0.681 61.421 62.100 0.003 0.000 0.954 126 T CB 1.193 70.063 68.868 0.003 0.000 0.934 126 T HN 0.799 nan 8.240 nan 0.000 0.440 127 P HA 0.310 nan 4.420 nan 0.000 0.266 127 P C -0.850 176.450 177.300 0.000 0.000 1.193 127 P CA -0.187 62.914 63.100 0.001 0.000 0.770 127 P CB 0.505 32.205 31.700 0.001 0.000 0.836 128 V N 0.000 119.914 119.914 -0.001 0.000 2.409 128 V HA 0.000 4.120 4.120 0.000 0.000 0.244 128 V CA 0.000 62.300 62.300 -0.001 0.000 1.235 128 V CB 0.000 31.822 31.823 -0.001 0.000 1.184 128 V HN 0.000 nan 8.190 nan 0.000 0.556