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 2j37_1_6 DATA FIRST_RESID 17 DATA SEQUENCE TREYTVNLHK RLHGCTFKKK APNAIKEIRK FAQKAMGTND VRIDVKLNKH DATA SEQUENCE IWSSGIRSVP RRVRVRIARK RNDEEDAKEE L 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 17 T HA 0.000 nan 4.350 nan 0.000 0.228 17 T C 0.000 174.716 174.700 0.027 0.000 1.109 17 T CA 0.000 62.126 62.100 0.043 0.000 1.349 17 T CB 0.000 68.881 68.868 0.022 0.000 0.612 18 R N 1.132 121.652 120.500 0.033 0.000 2.762 18 R HA 0.686 5.025 4.340 -0.000 0.000 0.271 18 R C -1.617 174.583 176.300 -0.166 0.000 1.038 18 R CA -1.095 54.944 56.100 -0.101 0.000 0.906 18 R CB 0.859 31.036 30.300 -0.205 0.000 1.259 18 R HN 0.713 nan 8.270 nan 0.000 0.457 19 E N 0.016 119.975 120.200 -0.402 0.000 2.238 19 E HA 0.660 5.010 4.350 -0.000 0.000 0.267 19 E C -1.366 174.917 176.600 -0.527 0.000 0.887 19 E CA -0.663 55.584 56.400 -0.254 0.000 0.769 19 E CB 1.600 31.208 29.700 -0.152 0.000 1.187 19 E HN 0.421 nan 8.360 nan 0.000 0.416 20 Y N -0.038 120.304 120.300 0.069 0.000 2.581 20 Y HA 0.516 5.066 4.550 -0.000 0.000 0.337 20 Y C -0.614 175.335 175.900 0.082 0.000 1.108 20 Y CA -1.100 57.078 58.100 0.129 0.000 1.033 20 Y CB 3.038 41.665 38.460 0.279 0.000 1.318 20 Y HN 0.622 nan 8.280 nan 0.000 0.459 21 T N 2.554 117.265 114.554 0.261 0.000 2.772 21 T HA 0.569 4.919 4.350 -0.000 0.000 0.288 21 T C -1.410 173.240 174.700 -0.083 0.000 0.994 21 T CA -0.468 61.672 62.100 0.067 0.000 0.951 21 T CB 0.022 68.919 68.868 0.050 0.000 0.933 21 T HN 0.375 nan 8.240 nan 0.000 0.447 22 V N 7.741 127.520 119.914 -0.225 0.000 2.364 22 V HA 0.362 4.482 4.120 -0.000 0.000 0.272 22 V C 0.793 176.765 176.094 -0.203 0.000 1.036 22 V CA -0.501 61.483 62.300 -0.527 0.000 0.880 22 V CB 0.903 32.490 31.823 -0.394 0.000 0.991 22 V HN 0.899 nan 8.190 nan 0.000 0.460 23 N N 3.693 122.250 118.700 -0.239 0.000 2.178 23 N HA 0.344 5.084 4.740 -0.000 0.000 0.255 23 N C 0.729 176.226 175.510 -0.022 0.000 1.245 23 N CA -0.584 52.432 53.050 -0.056 0.000 0.893 23 N CB 0.056 38.517 38.487 -0.042 0.000 1.211 23 N HN 0.352 nan 8.380 nan 0.000 0.383 24 L N 0.286 121.481 121.223 -0.047 0.000 5.494 24 L HA -0.360 3.980 4.340 -0.000 0.000 0.449 24 L C 1.793 178.654 176.870 -0.016 0.000 0.949 24 L CA 1.994 56.813 54.840 -0.035 0.000 1.082 24 L CB -2.598 39.423 42.059 -0.063 0.000 1.354 24 L HN 0.574 nan 8.230 nan 0.000 0.687 25 H N 1.024 120.055 119.070 -0.065 0.000 2.368 25 H HA -0.227 4.329 4.556 -0.000 0.000 0.292 25 H C 2.108 177.392 175.328 -0.074 0.000 1.117 25 H CA 2.416 58.454 56.048 -0.016 0.000 1.231 25 H CB -0.204 29.567 29.762 0.015 0.000 1.359 25 H HN 0.580 nan 8.280 nan 0.000 0.490 26 K N 1.225 121.603 120.400 -0.036 0.000 2.218 26 K HA -0.201 4.119 4.320 -0.000 0.000 0.205 26 K C 1.983 178.397 176.600 -0.311 0.000 1.046 26 K CA 1.572 57.672 56.287 -0.312 0.000 0.933 26 K CB -0.187 32.188 32.500 -0.208 0.000 0.728 26 K HN 0.303 nan 8.250 nan 0.000 0.454 27 R N 0.864 121.303 120.500 -0.100 0.000 2.193 27 R HA 0.005 4.345 4.340 -0.000 0.000 0.213 27 R C 1.534 177.843 176.300 0.014 0.000 1.055 27 R CA 0.379 56.454 56.100 -0.043 0.000 0.995 27 R CB -0.117 30.176 30.300 -0.012 0.000 0.893 27 R HN 0.143 nan 8.270 nan 0.000 0.459 28 L N 0.429 121.697 121.223 0.075 0.000 2.633 28 L HA -0.042 4.298 4.340 -0.000 0.000 0.235 28 L C 1.568 178.640 176.870 0.336 0.000 1.163 28 L CA 1.292 56.243 54.840 0.185 0.000 0.859 28 L CB -1.091 41.128 42.059 0.267 0.000 0.973 28 L HN 0.255 nan 8.230 nan 0.000 0.451 29 H N -1.722 117.431 119.070 0.138 0.000 2.544 29 H HA 0.093 4.649 4.556 -0.000 0.000 0.269 29 H C 1.944 177.318 175.328 0.078 0.000 0.970 29 H CA 0.406 56.589 56.048 0.225 0.000 1.219 29 H CB 0.377 30.288 29.762 0.249 0.000 1.421 29 H HN 0.409 nan 8.280 nan 0.000 0.555 30 G N 1.058 109.939 108.800 0.135 0.000 2.776 30 G HA2 -0.076 3.884 3.960 -0.000 0.000 0.209 30 G HA3 -0.076 3.884 3.960 -0.000 0.000 0.209 30 G C 0.538 175.417 174.900 -0.035 0.000 1.145 30 G CA 0.258 45.377 45.100 0.032 0.000 0.791 30 G HN 0.413 nan 8.290 nan 0.000 0.530 31 C N -0.339 118.932 119.300 -0.049 0.000 2.561 31 C HA 0.812 5.272 4.460 -0.000 0.000 0.319 31 C C 0.864 175.704 174.990 -0.249 0.000 1.198 31 C CA -0.696 58.264 59.018 -0.097 0.000 1.665 31 C CB 0.860 28.581 27.740 -0.031 0.000 2.258 31 C HN 0.350 nan 8.230 nan 0.000 0.493 32 T N -0.607 113.768 114.554 -0.298 0.000 2.788 32 T HA 0.141 4.491 4.350 -0.000 0.000 0.333 32 T C 0.323 174.866 174.700 -0.261 0.000 1.090 32 T CA 0.384 62.212 62.100 -0.453 0.000 1.094 32 T CB 0.081 68.799 68.868 -0.251 0.000 0.999 32 T HN 0.579 nan 8.240 nan 0.000 0.549 33 F N 0.805 120.745 119.950 -0.016 0.000 2.416 33 F HA 0.182 4.709 4.527 -0.000 0.000 0.296 33 F C 2.402 178.182 175.800 -0.033 0.000 1.099 33 F CA 0.367 58.348 58.000 -0.032 0.000 1.427 33 F CB -0.335 38.635 39.000 -0.050 0.000 1.079 33 F HN 0.588 nan 8.300 nan 0.000 0.536 34 K N 2.018 122.488 120.400 0.116 0.000 2.551 34 K HA -0.081 4.239 4.320 -0.000 0.000 0.192 34 K C 0.199 176.804 176.600 0.009 0.000 1.027 34 K CA 0.657 56.972 56.287 0.047 0.000 1.059 34 K CB -0.664 31.845 32.500 0.014 0.000 0.831 34 K HN 0.463 nan 8.250 nan 0.000 0.508 35 K N -0.026 120.389 120.400 0.024 0.000 2.761 35 K HA 0.274 4.594 4.320 -0.000 0.000 0.196 35 K C 0.463 177.089 176.600 0.044 0.000 1.134 35 K CA -0.524 55.766 56.287 0.005 0.000 1.082 35 K CB 0.538 33.035 32.500 -0.005 0.000 0.768 35 K HN -0.184 nan 8.250 nan 0.000 0.475 36 K N 0.910 121.358 120.400 0.080 0.000 2.116 36 K HA 0.058 4.378 4.320 -0.000 0.000 0.203 36 K C 2.128 178.816 176.600 0.146 0.000 1.052 36 K CA 1.160 57.527 56.287 0.134 0.000 0.952 36 K CB -0.044 32.564 32.500 0.181 0.000 0.729 36 K HN 0.298 nan 8.250 nan 0.000 0.446 37 A N 2.374 125.274 122.820 0.133 0.000 1.884 37 A HA -0.147 4.172 4.320 -0.000 0.000 0.219 37 A C -0.554 177.215 177.584 0.309 0.000 1.197 37 A CA 1.610 53.791 52.037 0.240 0.000 0.637 37 A CB -1.596 17.434 19.000 0.051 0.000 0.827 37 A HN 0.148 nan 8.150 nan 0.000 0.450 38 P HA -0.093 nan 4.420 nan 0.000 0.218 38 P C 0.561 177.944 177.300 0.139 0.000 1.149 38 P CA 1.484 64.713 63.100 0.217 0.000 0.817 38 P CB -0.328 31.447 31.700 0.124 0.000 0.785 39 N N -0.303 118.460 118.700 0.104 0.000 2.270 39 N HA -0.066 4.674 4.740 -0.000 0.000 0.181 39 N C 1.773 177.306 175.510 0.037 0.000 1.016 39 N CA 1.193 54.282 53.050 0.064 0.000 0.870 39 N CB -0.741 37.782 38.487 0.061 0.000 0.979 39 N HN 0.029 nan 8.380 nan 0.000 0.431 40 A N 1.011 123.866 122.820 0.058 0.000 1.877 40 A HA -0.090 4.230 4.320 -0.000 0.000 0.216 40 A C 1.927 179.447 177.584 -0.106 0.000 1.186 40 A CA 0.962 52.968 52.037 -0.052 0.000 0.620 40 A CB -0.507 18.538 19.000 0.076 0.000 0.822 40 A HN 0.156 nan 8.150 nan 0.000 0.443 41 I N -0.334 120.247 120.570 0.017 0.000 2.493 41 I HA -0.184 3.986 4.170 -0.000 0.000 0.254 41 I C 2.013 178.117 176.117 -0.021 0.000 1.160 41 I CA 1.426 62.723 61.300 -0.005 0.000 1.445 41 I CB -0.891 37.137 38.000 0.046 0.000 1.086 41 I HN 0.399 nan 8.210 nan 0.000 0.433 42 K N 0.258 120.654 120.400 -0.006 0.000 2.243 42 K HA -0.063 4.257 4.320 -0.000 0.000 0.201 42 K C 1.867 178.453 176.600 -0.023 0.000 1.051 42 K CA 0.493 56.778 56.287 -0.004 0.000 0.970 42 K CB 0.190 32.697 32.500 0.011 0.000 0.755 42 K HN 0.197 nan 8.250 nan 0.000 0.465 43 E N 0.934 121.094 120.200 -0.067 0.000 2.122 43 E HA -0.033 4.317 4.350 -0.000 0.000 0.190 43 E C 1.968 178.534 176.600 -0.057 0.000 0.977 43 E CA 0.703 57.060 56.400 -0.072 0.000 0.820 43 E CB 0.054 29.666 29.700 -0.147 0.000 0.770 43 E HN 0.299 nan 8.360 nan 0.000 0.462 44 I N 0.711 121.213 120.570 -0.113 0.000 2.394 44 I HA -0.234 3.936 4.170 -0.000 0.000 0.251 44 I C 2.458 178.601 176.117 0.042 0.000 1.136 44 I CA 0.944 62.214 61.300 -0.051 0.000 1.425 44 I CB -0.106 37.845 38.000 -0.080 0.000 1.079 44 I HN -0.029 nan 8.210 nan 0.000 0.425 45 R N 0.729 121.237 120.500 0.014 0.000 2.090 45 R HA -0.087 4.253 4.340 -0.000 0.000 0.228 45 R C 2.126 178.447 176.300 0.035 0.000 1.110 45 R CA 1.026 57.138 56.100 0.021 0.000 0.973 45 R CB -0.092 30.210 30.300 0.004 0.000 0.869 45 R HN 0.304 nan 8.270 nan 0.000 0.440 46 K N -0.485 119.942 120.400 0.044 0.000 2.296 46 K HA -0.059 4.261 4.320 -0.000 0.000 0.200 46 K C 1.569 178.212 176.600 0.072 0.000 1.048 46 K CA 0.633 56.944 56.287 0.040 0.000 0.966 46 K CB 0.031 32.552 32.500 0.036 0.000 0.754 46 K HN 0.070 nan 8.250 nan 0.000 0.466 47 F N 1.343 121.257 119.950 -0.060 0.000 2.187 47 F HA -0.006 4.520 4.527 -0.000 0.000 0.295 47 F C 2.014 177.753 175.800 -0.102 0.000 1.091 47 F CA 1.066 59.024 58.000 -0.071 0.000 1.308 47 F CB -0.113 38.853 39.000 -0.056 0.000 1.030 47 F HN -0.093 nan 8.300 nan 0.000 0.487 48 A N -0.498 122.370 122.820 0.080 0.000 2.021 48 A HA -0.081 4.239 4.320 -0.000 0.000 0.216 48 A C 1.988 179.502 177.584 -0.116 0.000 1.163 48 A CA 1.027 53.033 52.037 -0.053 0.000 0.676 48 A CB -0.709 18.314 19.000 0.038 0.000 0.818 48 A HN 0.443 nan 8.150 nan 0.000 0.453 49 Q N 0.392 120.150 119.800 -0.069 0.000 2.297 49 Q HA -0.146 4.194 4.340 -0.000 0.000 0.208 49 Q C 1.826 177.754 176.000 -0.120 0.000 0.981 49 Q CA 2.158 57.916 55.803 -0.075 0.000 0.876 49 Q CB -0.263 28.450 28.738 -0.041 0.000 0.921 49 Q HN 0.713 nan 8.270 nan 0.000 0.446 50 K N -1.875 118.412 120.400 -0.188 0.000 2.244 50 K HA 0.205 4.525 4.320 -0.000 0.000 0.200 50 K C 0.858 177.316 176.600 -0.236 0.000 1.052 50 K CA 0.780 56.956 56.287 -0.186 0.000 0.980 50 K CB 0.143 32.533 32.500 -0.182 0.000 0.838 50 K HN 0.103 nan 8.250 nan 0.000 0.481 51 A N 0.800 123.402 122.820 -0.363 0.000 2.545 51 A HA 0.381 4.701 4.320 -0.000 0.000 0.277 51 A C 0.144 177.551 177.584 -0.296 0.000 1.301 51 A CA -0.289 51.506 52.037 -0.403 0.000 0.935 51 A CB 0.166 18.741 19.000 -0.709 0.000 1.093 51 A HN 0.350 nan 8.150 nan 0.000 0.519 52 M N -1.819 117.657 119.600 -0.206 0.000 5.870 52 M HA -0.074 4.406 4.480 -0.000 0.000 0.685 52 M C 0.984 177.205 176.300 -0.132 0.000 2.423 52 M CA 0.420 55.608 55.300 -0.185 0.000 0.307 52 M CB -1.343 31.092 32.600 -0.275 0.000 3.607 52 M HN 0.325 nan 8.290 nan 0.000 0.730 53 G N 1.120 109.860 108.800 -0.100 0.000 2.418 53 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.217 53 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.217 53 G C 0.965 175.831 174.900 -0.057 0.000 1.158 53 G CA 1.750 46.805 45.100 -0.075 0.000 0.771 53 G HN 0.593 nan 8.290 nan 0.000 0.545 54 T N -1.147 113.379 114.554 -0.048 0.000 4.309 54 T HA 0.414 4.764 4.350 -0.000 0.000 0.242 54 T C -0.208 174.473 174.700 -0.031 0.000 1.142 54 T CA -0.536 61.544 62.100 -0.033 0.000 1.042 54 T CB -0.592 68.262 68.868 -0.022 0.000 1.366 54 T HN 0.186 nan 8.240 nan 0.000 0.942 55 N N 1.625 120.302 118.700 -0.039 0.000 2.664 55 N HA 0.211 4.950 4.740 -0.000 0.000 0.268 55 N C -1.394 174.099 175.510 -0.028 0.000 1.222 55 N CA -0.701 52.329 53.050 -0.034 0.000 0.805 55 N CB 1.277 39.733 38.487 -0.050 0.000 1.399 55 N HN 0.359 nan 8.380 nan 0.000 0.547 56 D N 0.769 121.159 120.400 -0.017 0.000 2.346 56 D HA 0.064 4.704 4.640 -0.000 0.000 0.236 56 D C -0.537 175.757 176.300 -0.009 0.000 1.259 56 D CA 0.353 54.346 54.000 -0.012 0.000 0.898 56 D CB 1.059 41.854 40.800 -0.008 0.000 1.178 56 D HN 0.115 nan 8.370 nan 0.000 0.457 57 V N 3.495 123.404 119.914 -0.007 0.000 2.462 57 V HA 0.188 4.308 4.120 -0.000 0.000 0.257 57 V C -0.476 175.615 176.094 -0.006 0.000 0.944 57 V CA -0.595 61.703 62.300 -0.005 0.000 0.903 57 V CB 0.444 32.264 31.823 -0.004 0.000 1.128 57 V HN 0.449 nan 8.190 nan 0.000 0.486 58 R N 5.282 125.778 120.500 -0.006 0.000 2.221 58 R HA 0.417 4.757 4.340 -0.000 0.000 0.327 58 R C -0.601 175.692 176.300 -0.012 0.000 1.033 58 R CA -0.438 55.656 56.100 -0.010 0.000 0.887 58 R CB 1.329 31.625 30.300 -0.008 0.000 1.057 58 R HN 0.601 nan 8.270 nan 0.000 0.455 59 I N 1.986 122.542 120.570 -0.023 0.000 2.354 59 I HA 0.369 4.539 4.170 -0.000 0.000 0.286 59 I C -0.628 175.463 176.117 -0.044 0.000 1.007 59 I CA -0.908 60.372 61.300 -0.033 0.000 1.167 59 I CB 1.022 38.994 38.000 -0.046 0.000 1.320 59 I HN 0.291 nan 8.210 nan 0.000 0.458 60 D N 5.038 125.418 120.400 -0.035 0.000 2.443 60 D HA 0.060 4.700 4.640 -0.000 0.000 0.239 60 D C 1.636 177.902 176.300 -0.058 0.000 1.136 60 D CA -0.170 53.808 54.000 -0.037 0.000 0.879 60 D CB 2.098 42.883 40.800 -0.025 0.000 1.195 60 D HN 0.423 nan 8.370 nan 0.000 0.443 61 V N 2.565 122.441 119.914 -0.063 0.000 2.636 61 V HA -0.300 3.820 4.120 -0.000 0.000 0.258 61 V C 2.060 178.106 176.094 -0.080 0.000 1.092 61 V CA 1.700 63.948 62.300 -0.087 0.000 1.110 61 V CB -0.408 31.378 31.823 -0.062 0.000 0.685 61 V HN 0.439 nan 8.190 nan 0.000 0.481 62 K N -0.201 120.171 120.400 -0.047 0.000 2.103 62 K HA 0.005 4.325 4.320 -0.000 0.000 0.204 62 K C 1.952 178.542 176.600 -0.016 0.000 1.052 62 K CA 0.801 57.076 56.287 -0.019 0.000 0.945 62 K CB -0.517 31.977 32.500 -0.010 0.000 0.722 62 K HN 0.319 nan 8.250 nan 0.000 0.443 63 L N 0.971 122.166 121.223 -0.047 0.000 2.093 63 L HA -0.133 4.206 4.340 -0.000 0.000 0.208 63 L C 0.938 177.766 176.870 -0.070 0.000 1.085 63 L CA 1.917 56.729 54.840 -0.048 0.000 0.755 63 L CB -0.564 41.460 42.059 -0.058 0.000 0.904 63 L HN 0.275 nan 8.230 nan 0.000 0.435 64 N N -0.130 118.461 118.700 -0.182 0.000 2.216 64 N HA -0.214 4.526 4.740 -0.000 0.000 0.183 64 N C 1.695 176.965 175.510 -0.400 0.000 1.017 64 N CA 0.965 53.760 53.050 -0.424 0.000 0.861 64 N CB 0.066 38.189 38.487 -0.607 0.000 0.986 64 N HN 0.152 nan 8.380 nan 0.000 0.428 65 K N 0.563 120.868 120.400 -0.158 0.000 2.155 65 K HA -0.086 4.234 4.320 -0.000 0.000 0.203 65 K C 1.944 178.589 176.600 0.076 0.000 1.052 65 K CA 0.995 57.267 56.287 -0.025 0.000 0.948 65 K CB -0.232 32.277 32.500 0.014 0.000 0.728 65 K HN 0.263 nan 8.250 nan 0.000 0.448 66 H N 0.122 119.182 119.070 -0.017 0.000 2.352 66 H HA -0.088 4.468 4.556 -0.000 0.000 0.299 66 H C 1.725 177.096 175.328 0.072 0.000 1.097 66 H CA 2.138 58.200 56.048 0.024 0.000 1.311 66 H CB 0.103 29.874 29.762 0.014 0.000 1.377 66 H HN 0.210 nan 8.280 nan 0.000 0.504 67 I N -0.542 120.171 120.570 0.238 0.000 2.761 67 I HA -0.205 3.965 4.170 -0.000 0.000 0.261 67 I C 1.075 177.413 176.117 0.368 0.000 1.198 67 I CA 0.290 61.764 61.300 0.291 0.000 1.482 67 I CB -0.056 38.109 38.000 0.275 0.000 1.100 67 I HN 0.248 nan 8.210 nan 0.000 0.445 68 W N 0.607 121.937 121.300 0.050 0.000 3.223 68 W HA 0.194 4.854 4.660 0.000 0.000 0.389 68 W C 2.400 178.919 176.519 -0.001 0.000 1.118 68 W CA -0.407 56.956 57.345 0.029 0.000 1.902 68 W CB -0.804 28.675 29.460 0.032 0.000 1.094 68 W HN 0.127 nan 8.180 nan 0.000 0.666 69 S N -0.640 115.152 115.700 0.153 0.000 2.345 69 S HA -0.105 4.365 4.470 -0.000 0.000 0.220 69 S C 1.426 176.047 174.600 0.035 0.000 1.031 69 S CA 1.355 59.587 58.200 0.053 0.000 0.996 69 S CB -0.619 62.540 63.200 -0.068 0.000 0.882 69 S HN 0.013 nan 8.310 nan 0.000 0.445 70 S N 1.575 117.285 115.700 0.018 0.000 2.618 70 S HA 0.620 5.090 4.470 -0.000 0.000 0.242 70 S C 0.754 175.353 174.600 -0.000 0.000 0.972 70 S CA -0.094 58.105 58.200 -0.001 0.000 1.004 70 S CB -0.308 62.879 63.200 -0.021 0.000 0.778 70 S HN 1.110 nan 8.310 nan 0.000 0.459 71 G N 1.478 110.286 108.800 0.014 0.000 2.631 71 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.504 71 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.504 71 G C 0.220 175.078 174.900 -0.070 0.000 1.306 71 G CA -0.583 44.493 45.100 -0.040 0.000 0.897 71 G HN 0.272 nan 8.290 nan 0.000 0.520 72 I N 1.087 121.570 120.570 -0.144 0.000 3.001 72 I HA -0.045 4.125 4.170 -0.000 0.000 0.268 72 I C 2.633 178.718 176.117 -0.054 0.000 1.267 72 I CA 1.491 62.680 61.300 -0.185 0.000 1.472 72 I CB -0.300 37.556 38.000 -0.240 0.000 1.089 72 I HN 0.573 nan 8.210 nan 0.000 0.468 73 R N -0.395 120.089 120.500 -0.027 0.000 2.335 73 R HA 0.231 4.571 4.340 -0.000 0.000 0.210 73 R C 0.326 176.623 176.300 -0.004 0.000 0.892 73 R CA 0.220 56.325 56.100 0.008 0.000 1.048 73 R CB -0.006 30.297 30.300 0.004 0.000 1.067 73 R HN 0.046 nan 8.270 nan 0.000 0.524 74 S N 1.670 117.366 115.700 -0.006 0.000 2.128 74 S HA 0.216 4.686 4.470 -0.000 0.000 0.157 74 S C -0.596 174.016 174.600 0.019 0.000 1.650 74 S CA -0.564 57.620 58.200 -0.027 0.000 1.269 74 S CB 1.312 64.485 63.200 -0.046 0.000 1.227 74 S HN 0.137 nan 8.310 nan 0.000 0.405 75 V N 3.845 123.803 119.914 0.073 0.000 2.775 75 V HA 0.433 4.553 4.120 -0.000 0.000 0.299 75 V C -2.120 174.042 176.094 0.113 0.000 1.062 75 V CA -1.760 60.628 62.300 0.146 0.000 1.063 75 V CB 1.066 33.032 31.823 0.240 0.000 0.994 75 V HN 0.360 nan 8.190 nan 0.000 0.483 76 P HA 0.381 nan 4.420 nan 0.000 0.279 76 P C -0.462 176.823 177.300 -0.025 0.000 1.282 76 P CA -0.425 62.677 63.100 0.004 0.000 0.788 76 P CB 0.672 32.357 31.700 -0.025 0.000 1.139 77 R N -1.428 119.042 120.500 -0.050 0.000 2.334 77 R HA 0.290 4.630 4.340 -0.000 0.000 0.216 77 R C 0.842 177.031 176.300 -0.185 0.000 0.905 77 R CA 0.332 56.422 56.100 -0.016 0.000 1.064 77 R CB 0.016 30.335 30.300 0.032 0.000 1.046 77 R HN 0.376 nan 8.270 nan 0.000 0.508 78 R N -0.983 119.295 120.500 -0.369 0.000 2.664 78 R HA 0.478 4.818 4.340 -0.000 0.000 0.266 78 R C -2.020 174.042 176.300 -0.398 0.000 1.046 78 R CA -0.646 55.246 56.100 -0.347 0.000 0.885 78 R CB 1.743 31.960 30.300 -0.138 0.000 1.254 78 R HN -0.050 nan 8.270 nan 0.000 0.465 79 V N 3.098 122.834 119.914 -0.297 0.000 3.147 79 V HA 0.685 4.804 4.120 -0.000 0.000 0.306 79 V C -1.671 174.344 176.094 -0.132 0.000 1.209 79 V CA -0.813 61.367 62.300 -0.200 0.000 1.023 79 V CB 2.296 34.018 31.823 -0.167 0.000 1.059 79 V HN 0.839 nan 8.190 nan 0.000 0.435 80 R N 4.270 124.682 120.500 -0.147 0.000 2.494 80 R HA 0.829 5.169 4.340 -0.000 0.000 0.305 80 R C -1.189 175.067 176.300 -0.072 0.000 0.959 80 R CA -0.527 55.530 56.100 -0.071 0.000 0.864 80 R CB 1.102 31.367 30.300 -0.058 0.000 1.159 80 R HN 1.112 nan 8.270 nan 0.000 0.446 81 V N -0.684 119.233 119.914 0.006 0.000 2.971 81 V HA 0.758 4.878 4.120 -0.000 0.000 0.309 81 V C -0.938 175.200 176.094 0.073 0.000 1.130 81 V CA -1.140 61.176 62.300 0.027 0.000 0.964 81 V CB 2.178 34.037 31.823 0.060 0.000 1.029 81 V HN 0.846 nan 8.190 nan 0.000 0.427 82 R N 3.282 123.813 120.500 0.051 0.000 2.534 82 R HA 0.925 5.265 4.340 -0.000 0.000 0.301 82 R C -1.105 175.237 176.300 0.070 0.000 0.961 82 R CA -0.406 55.722 56.100 0.047 0.000 0.871 82 R CB 1.536 31.843 30.300 0.010 0.000 1.170 82 R HN 1.283 nan 8.270 nan 0.000 0.446 83 I N 0.290 120.920 120.570 0.101 0.000 3.006 83 I HA 0.956 5.126 4.170 -0.000 0.000 0.306 83 I C -1.595 174.574 176.117 0.087 0.000 1.250 83 I CA -0.894 60.468 61.300 0.104 0.000 0.996 83 I CB 2.529 40.623 38.000 0.156 0.000 1.261 83 I HN 0.695 nan 8.210 nan 0.000 0.442 84 A N 3.262 126.117 122.820 0.058 0.000 2.520 84 A HA 0.961 5.281 4.320 -0.000 0.000 0.298 84 A C -1.303 176.298 177.584 0.029 0.000 1.051 84 A CA -0.857 51.205 52.037 0.041 0.000 0.690 84 A CB 1.726 20.741 19.000 0.025 0.000 1.281 84 A HN 0.796 nan 8.150 nan 0.000 0.402 85 R N 1.713 122.227 120.500 0.024 0.000 2.621 85 R HA 0.714 5.054 4.340 -0.000 0.000 0.292 85 R C -1.492 174.813 176.300 0.009 0.000 0.969 85 R CA -0.799 55.309 56.100 0.013 0.000 0.887 85 R CB 1.414 31.720 30.300 0.010 0.000 1.180 85 R HN 0.629 nan 8.270 nan 0.000 0.450 86 K N 2.383 122.785 120.400 0.003 0.000 2.427 86 K HA 0.386 4.706 4.320 -0.000 0.000 0.252 86 K C 0.082 176.682 176.600 -0.001 0.000 0.931 86 K CA -0.860 55.429 56.287 0.002 0.000 0.793 86 K CB 2.689 35.191 32.500 0.002 0.000 1.211 86 K HN 0.589 nan 8.250 nan 0.000 0.426 87 R N 2.030 122.530 120.500 -0.001 0.000 2.280 87 R HA 0.116 4.456 4.340 -0.000 0.000 0.195 87 R C 0.385 176.682 176.300 -0.004 0.000 0.935 87 R CA 0.495 56.594 56.100 -0.002 0.000 1.033 87 R CB 0.225 30.524 30.300 -0.001 0.000 0.964 87 R HN 0.684 nan 8.270 nan 0.000 0.489 88 N N 0.533 119.231 118.700 -0.004 0.000 2.182 88 N HA -0.103 4.637 4.740 -0.000 0.000 0.186 88 N C 0.828 176.335 175.510 -0.006 0.000 1.036 88 N CA 1.504 54.551 53.050 -0.004 0.000 0.850 88 N CB 0.182 38.667 38.487 -0.003 0.000 1.010 88 N HN 0.342 nan 8.380 nan 0.000 0.432 89 D N -0.392 120.004 120.400 -0.006 0.000 2.470 89 D HA -0.035 4.605 4.640 -0.000 0.000 0.238 89 D C 0.205 176.500 176.300 -0.009 0.000 1.054 89 D CA 0.682 54.678 54.000 -0.007 0.000 0.896 89 D CB 0.424 41.220 40.800 -0.006 0.000 1.118 89 D HN 0.335 nan 8.370 nan 0.000 0.497 90 E N -0.140 120.055 120.200 -0.010 0.000 4.547 90 E HA -0.128 4.221 4.350 -0.000 0.000 0.389 90 E C -0.406 176.187 176.600 -0.012 0.000 0.565 90 E CA 0.478 56.870 56.400 -0.013 0.000 1.574 90 E CB -2.322 27.367 29.700 -0.019 0.000 1.965 90 E HN 0.340 nan 8.360 nan 0.000 0.280 91 E N 1.059 121.254 120.200 -0.008 0.000 2.435 91 E HA 0.504 4.854 4.350 -0.000 0.000 0.256 91 E C -0.028 176.569 176.600 -0.005 0.000 1.245 91 E CA 0.066 56.462 56.400 -0.006 0.000 0.989 91 E CB 0.516 30.213 29.700 -0.004 0.000 0.983 91 E HN 0.173 nan 8.360 nan 0.000 0.480 92 D N -1.193 119.205 120.400 -0.002 0.000 2.803 92 D HA 0.563 5.203 4.640 -0.000 0.000 0.218 92 D C -2.012 174.292 176.300 0.006 0.000 1.245 92 D CA -0.318 53.684 54.000 0.004 0.000 0.821 92 D CB 1.723 42.525 40.800 0.003 0.000 1.626 92 D HN 0.706 nan 8.370 nan 0.000 0.487 93 A N 2.426 125.253 122.820 0.012 0.000 2.455 93 A HA 0.806 5.126 4.320 -0.000 0.000 0.300 93 A C -1.271 176.324 177.584 0.017 0.000 1.040 93 A CA -0.759 51.283 52.037 0.009 0.000 0.697 93 A CB 1.349 20.353 19.000 0.006 0.000 1.265 93 A HN 0.592 nan 8.150 nan 0.000 0.407 94 K N 1.621 122.029 120.400 0.013 0.000 2.557 94 K HA 0.701 5.021 4.320 -0.000 0.000 0.261 94 K C -0.968 175.636 176.600 0.006 0.000 0.932 94 K CA -0.693 55.607 56.287 0.022 0.000 0.829 94 K CB 2.021 34.543 32.500 0.036 0.000 1.358 94 K HN 0.740 nan 8.250 nan 0.000 0.430 95 E N 1.632 121.835 120.200 0.004 0.000 2.350 95 E HA 0.310 4.660 4.350 -0.000 0.000 0.243 95 E C -1.035 175.550 176.600 -0.026 0.000 0.959 95 E CA -0.735 55.657 56.400 -0.013 0.000 0.883 95 E CB 0.942 30.636 29.700 -0.009 0.000 1.820 95 E HN 0.573 nan 8.360 nan 0.000 0.441 96 E N 0.203 120.380 120.200 -0.038 0.000 2.302 96 E HA 0.540 4.889 4.350 -0.000 0.000 0.255 96 E C -0.919 175.652 176.600 -0.048 0.000 1.099 96 E CA -0.795 55.562 56.400 -0.073 0.000 0.929 96 E CB 0.964 30.628 29.700 -0.059 0.000 1.203 96 E HN 0.409 nan 8.360 nan 0.000 0.459 97 L N 0.000 121.189 121.223 -0.057 0.000 0.000 97 L HA 0.000 4.340 4.340 -0.000 0.000 0.000 97 L CA 0.000 54.820 54.840 -0.033 0.000 0.000 97 L CB 0.000 42.037 42.059 -0.036 0.000 0.000 97 L HN 0.000 nan 8.230 nan 0.000 0.000