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 3eae_1_B DATA FIRST_RESID 5 DATA SEQUENCE FKPGDLVFAK MKGYPHWPAR IDDXXXXXXX XXXXKYPIFF FGTHETAFLG DATA SEQUENCE PKDLFPYDKC KDKYGKPNKR KGFNEGLWEI QNNPHA 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 5 F HA 0.000 nan 4.527 nan 0.000 0.279 5 F C 0.000 175.798 175.800 -0.004 0.000 0.967 5 F CA 0.000 57.917 58.000 -0.139 0.000 1.383 5 F CB 0.000 38.645 39.000 -0.592 0.000 1.145 6 K N 1.816 122.332 120.400 0.194 0.000 2.395 6 K HA 0.961 5.281 4.320 0.000 0.000 0.247 6 K C -3.291 173.380 176.600 0.117 0.000 0.973 6 K CA -2.150 54.226 56.287 0.149 0.000 0.828 6 K CB 1.390 33.945 32.500 0.092 0.000 1.272 6 K HN 0.241 nan 8.250 nan 0.000 0.439 7 P HA 0.266 nan 4.420 nan 0.000 0.268 7 P C 0.935 178.265 177.300 0.049 0.000 1.204 7 P CA 1.788 64.924 63.100 0.059 0.000 0.768 7 P CB 1.007 32.734 31.700 0.044 0.000 0.842 8 G N 1.910 110.744 108.800 0.057 0.000 2.258 8 G HA2 -0.201 3.759 3.960 0.000 0.000 0.233 8 G HA3 -0.201 3.759 3.960 0.000 0.000 0.233 8 G C 0.007 175.016 174.900 0.181 0.000 1.006 8 G CA -0.301 44.878 45.100 0.131 0.000 0.620 8 G HN 0.508 nan 8.290 nan 0.000 0.511 9 D N 1.139 121.612 120.400 0.121 0.000 2.488 9 D HA 0.402 5.042 4.640 0.000 0.000 0.238 9 D C 1.101 177.461 176.300 0.101 0.000 1.138 9 D CA 0.343 54.429 54.000 0.143 0.000 0.873 9 D CB 0.563 41.485 40.800 0.204 0.000 1.183 9 D HN 0.413 nan 8.370 nan 0.000 0.458 10 L N 2.196 123.482 121.223 0.105 0.000 2.334 10 L HA 0.563 4.903 4.340 0.000 0.000 0.277 10 L C 0.334 177.268 176.870 0.106 0.000 1.075 10 L CA -0.767 54.084 54.840 0.018 0.000 0.804 10 L CB 1.134 43.095 42.059 -0.164 0.000 1.174 10 L HN 0.179 nan 8.230 nan 0.000 0.438 11 V N -0.893 119.034 119.914 0.021 0.000 3.206 11 V HA 0.570 4.691 4.120 0.000 0.000 0.305 11 V C -1.161 174.930 176.094 -0.004 0.000 1.257 11 V CA -0.965 61.405 62.300 0.116 0.000 1.057 11 V CB 2.132 33.952 31.823 -0.006 0.000 1.075 11 V HN 0.430 nan 8.190 nan 0.000 0.443 12 F N 1.125 121.282 119.950 0.345 0.000 2.422 12 F HA 0.889 5.416 4.527 0.000 0.000 0.333 12 F C 0.676 176.666 175.800 0.318 0.000 1.095 12 F CA 0.027 58.229 58.000 0.338 0.000 1.038 12 F CB 1.961 41.172 39.000 0.351 0.000 1.156 12 F HN 0.936 nan 8.300 nan 0.000 0.483 13 A N 3.078 126.164 122.820 0.442 0.000 2.330 13 A HA 0.698 5.018 4.320 0.000 0.000 0.313 13 A C -1.082 176.724 177.584 0.370 0.000 1.124 13 A CA -0.872 51.350 52.037 0.308 0.000 0.774 13 A CB 1.336 20.364 19.000 0.047 0.000 1.198 13 A HN 0.595 nan 8.150 nan 0.000 0.465 14 K N 2.575 123.126 120.400 0.253 0.000 2.206 14 K HA 0.748 5.068 4.320 0.000 0.000 0.264 14 K C -0.831 175.835 176.600 0.110 0.000 0.967 14 K CA 0.048 56.365 56.287 0.050 0.000 0.844 14 K CB 0.690 33.096 32.500 -0.156 0.000 1.099 14 K HN 0.734 nan 8.250 nan 0.000 0.441 15 M N 2.774 122.441 119.600 0.111 0.000 2.572 15 M HA 0.371 4.852 4.480 0.000 0.000 0.299 15 M C -0.501 175.903 176.300 0.174 0.000 1.205 15 M CA -1.181 54.203 55.300 0.139 0.000 0.876 15 M CB 2.031 34.681 32.600 0.084 0.000 1.728 15 M HN 0.638 nan 8.290 nan 0.000 0.458 16 K N 0.486 120.963 120.400 0.128 0.000 2.472 16 K HA 0.419 4.739 4.320 0.000 0.000 0.280 16 K C 0.939 177.527 176.600 -0.020 0.000 1.028 16 K CA 0.640 56.962 56.287 0.059 0.000 1.045 16 K CB -1.076 31.445 32.500 0.036 0.000 0.902 16 K HN 1.122 nan 8.250 nan 0.000 0.478 17 G N 0.694 109.426 108.800 -0.114 0.000 2.143 17 G HA2 -0.193 3.768 3.960 0.000 0.000 0.249 17 G HA3 -0.193 3.768 3.960 0.000 0.000 0.249 17 G C -0.223 174.352 174.900 -0.543 0.000 0.981 17 G CA 0.681 45.585 45.100 -0.327 0.000 0.665 17 G HN 1.006 nan 8.290 nan 0.000 0.528 18 Y N -0.126 120.188 120.300 0.024 0.000 2.553 18 Y HA 0.609 5.159 4.550 0.000 0.000 0.347 18 Y C -2.061 173.919 175.900 0.133 0.000 1.019 18 Y CA -2.315 55.853 58.100 0.114 0.000 1.032 18 Y CB 1.974 40.495 38.460 0.100 0.000 1.284 18 Y HN -0.013 nan 8.280 nan 0.000 0.466 19 P HA 0.077 nan 4.420 nan 0.000 0.274 19 P C -0.939 176.587 177.300 0.377 0.000 1.246 19 P CA -0.244 63.010 63.100 0.258 0.000 0.795 19 P CB 0.633 32.376 31.700 0.072 0.000 1.006 20 H N -0.195 118.955 119.070 0.134 0.000 3.157 20 H HA 0.004 4.560 4.556 0.000 0.000 0.299 20 H C -0.303 175.359 175.328 0.557 0.000 0.961 20 H CA 1.059 57.176 56.048 0.116 0.000 1.428 20 H CB -0.170 29.179 29.762 -0.688 0.000 1.459 20 H HN 0.413 nan 8.280 nan 0.000 0.566 21 W N 6.258 127.888 121.300 0.550 0.000 2.587 21 W HA 0.243 4.902 4.660 -0.000 0.000 0.324 21 W C -2.743 173.966 176.519 0.316 0.000 1.040 21 W CA -2.844 54.794 57.345 0.489 0.000 1.222 21 W CB 2.030 31.734 29.460 0.408 0.000 1.381 21 W HN 0.463 nan 8.180 nan 0.000 0.483 22 P HA 0.260 nan 4.420 nan 0.000 0.268 22 P C -0.788 176.670 177.300 0.265 0.000 1.204 22 P CA 0.516 63.547 63.100 -0.114 0.000 0.768 22 P CB 1.567 33.094 31.700 -0.289 0.000 0.842 23 A N 3.357 126.241 122.820 0.106 0.000 2.536 23 A HA 0.823 5.144 4.320 0.000 0.000 0.293 23 A C -0.971 176.547 177.584 -0.110 0.000 1.119 23 A CA -0.770 51.184 52.037 -0.138 0.000 0.654 23 A CB 1.653 20.383 19.000 -0.450 0.000 1.291 23 A HN 0.687 nan 8.150 nan 0.000 0.439 24 R N -0.105 120.213 120.500 -0.303 0.000 2.739 24 R HA 0.706 5.046 4.340 0.000 0.000 0.271 24 R C -1.477 174.696 176.300 -0.212 0.000 1.010 24 R CA -0.846 55.152 56.100 -0.169 0.000 0.897 24 R CB 0.951 31.205 30.300 -0.077 0.000 1.236 24 R HN 0.573 nan 8.270 nan 0.000 0.466 25 I N 2.194 122.674 120.570 -0.151 0.000 2.416 25 I HA 0.192 4.362 4.170 0.000 0.000 0.288 25 I C -0.201 175.872 176.117 -0.073 0.000 1.051 25 I CA -0.196 61.025 61.300 -0.131 0.000 1.375 25 I CB 0.812 38.744 38.000 -0.113 0.000 1.407 25 I HN 0.625 nan 8.210 nan 0.000 0.516 26 D N 4.214 124.567 120.400 -0.078 0.000 2.560 26 D HA 0.470 5.110 4.640 0.000 0.000 0.277 26 D C -0.636 175.652 176.300 -0.020 0.000 1.194 26 D CA -0.131 53.823 54.000 -0.077 0.000 1.092 26 D CB 1.101 41.829 40.800 -0.120 0.000 1.169 26 D HN 0.526 nan 8.370 nan 0.000 0.607 40 Y N 1.727 122.104 120.300 0.129 0.000 2.377 40 Y HA 0.537 5.088 4.550 0.000 0.000 0.339 40 Y C -2.492 173.419 175.900 0.018 0.000 1.011 40 Y CA -2.794 55.345 58.100 0.066 0.000 1.093 40 Y CB 2.314 40.738 38.460 -0.060 0.000 1.201 40 Y HN -0.001 nan 8.280 nan 0.000 0.455 41 P HA 0.169 nan 4.420 nan 0.000 0.281 41 P C -0.789 176.369 177.300 -0.237 0.000 1.286 41 P CA 0.187 63.126 63.100 -0.267 0.000 0.772 41 P CB 0.690 32.304 31.700 -0.143 0.000 0.862 42 I N 5.005 125.360 120.570 -0.358 0.000 2.389 42 I HA 0.319 4.489 4.170 0.000 0.000 0.288 42 I C -0.116 175.721 176.117 -0.466 0.000 0.999 42 I CA -1.027 60.016 61.300 -0.429 0.000 1.129 42 I CB 0.864 38.538 38.000 -0.544 0.000 1.288 42 I HN 0.265 nan 8.210 nan 0.000 0.444 43 F N 7.199 126.792 119.950 -0.594 0.000 2.404 43 F HA 0.544 5.071 4.527 0.000 0.000 0.354 43 F C -0.824 174.547 175.800 -0.714 0.000 1.122 43 F CA -0.575 57.108 58.000 -0.528 0.000 1.080 43 F CB 0.742 39.474 39.000 -0.448 0.000 1.131 43 F HN 0.193 nan 8.300 nan 0.000 0.471 44 F N 6.247 125.644 119.950 -0.921 0.000 2.404 44 F HA 0.374 4.902 4.527 0.000 0.000 0.345 44 F C -0.279 175.044 175.800 -0.796 0.000 1.110 44 F CA -0.532 57.053 58.000 -0.693 0.000 1.130 44 F CB 0.522 39.107 39.000 -0.693 0.000 1.129 44 F HN 0.255 nan 8.300 nan 0.000 0.500 45 F N 1.307 121.258 119.950 0.003 0.000 2.450 45 F HA 0.450 4.977 4.527 0.000 0.000 0.339 45 F C 1.337 177.240 175.800 0.171 0.000 1.146 45 F CA 0.759 58.827 58.000 0.114 0.000 1.267 45 F CB 0.539 39.593 39.000 0.091 0.000 1.178 45 F HN 0.715 nan 8.300 nan 0.000 0.585 46 G N 0.702 109.674 108.800 0.287 0.000 3.206 46 G HA2 -0.387 3.574 3.960 0.000 0.000 0.217 46 G HA3 -0.387 3.574 3.960 0.000 0.000 0.217 46 G C 1.180 175.866 174.900 -0.356 0.000 1.350 46 G CA 0.543 45.679 45.100 0.061 0.000 0.836 46 G HN 0.918 nan 8.290 nan 0.000 0.548 47 T N -2.341 112.063 114.554 -0.251 0.000 3.051 47 T HA 0.251 4.601 4.350 0.000 0.000 0.255 47 T C 1.140 175.595 174.700 -0.409 0.000 1.085 47 T CA 1.355 63.246 62.100 -0.347 0.000 1.109 47 T CB -0.399 68.266 68.868 -0.338 0.000 0.921 47 T HN 1.440 nan 8.240 nan 0.000 0.488 48 H N 1.367 120.244 119.070 -0.322 0.000 2.820 48 H HA -0.110 4.446 4.556 0.000 0.000 0.295 48 H C -0.380 174.699 175.328 -0.415 0.000 1.187 48 H CA 0.414 56.144 56.048 -0.530 0.000 1.144 48 H CB -2.059 27.717 29.762 0.023 0.000 1.354 48 H HN 0.625 nan 8.280 nan 0.000 0.395 49 E N 0.734 120.721 120.200 -0.355 0.000 2.250 49 E HA 0.482 4.833 4.350 0.000 0.000 0.269 49 E C 0.066 176.589 176.600 -0.129 0.000 1.018 49 E CA -0.588 55.688 56.400 -0.206 0.000 0.873 49 E CB 1.642 31.173 29.700 -0.281 0.000 1.134 49 E HN 0.152 nan 8.360 nan 0.000 0.403 50 T N 0.480 115.004 114.554 -0.051 0.000 2.887 50 T HA 0.723 5.074 4.350 0.000 0.000 0.288 50 T C -0.910 173.739 174.700 -0.085 0.000 1.021 50 T CA -0.782 61.284 62.100 -0.057 0.000 1.000 50 T CB 1.644 70.468 68.868 -0.073 0.000 1.034 50 T HN 0.562 nan 8.240 nan 0.000 0.467 51 A N 1.623 124.356 122.820 -0.145 0.000 2.606 51 A HA 0.801 5.121 4.320 0.000 0.000 0.293 51 A C -1.867 175.529 177.584 -0.315 0.000 1.082 51 A CA -0.864 51.109 52.037 -0.106 0.000 0.685 51 A CB 1.069 20.145 19.000 0.126 0.000 1.284 51 A HN 0.682 nan 8.150 nan 0.000 0.408 52 F N 1.070 121.048 119.950 0.045 0.000 2.385 52 F HA 0.646 5.173 4.527 0.000 0.000 0.360 52 F C 0.049 175.876 175.800 0.045 0.000 1.122 52 F CA -0.187 57.834 58.000 0.034 0.000 1.090 52 F CB 1.308 40.318 39.000 0.017 0.000 1.150 52 F HN 0.333 nan 8.300 nan 0.000 0.472 53 L N 2.366 123.696 121.223 0.178 0.000 2.370 53 L HA 0.731 5.071 4.340 0.000 0.000 0.266 53 L C 0.394 177.364 176.870 0.167 0.000 1.002 53 L CA -1.032 53.890 54.840 0.136 0.000 0.818 53 L CB 2.189 44.289 42.059 0.069 0.000 1.325 53 L HN 0.684 nan 8.230 nan 0.000 0.418 54 G N 0.594 109.477 108.800 0.138 0.000 2.528 54 G HA2 0.408 4.368 3.960 0.000 0.000 0.289 54 G HA3 0.408 4.368 3.960 0.000 0.000 0.289 54 G C -2.081 172.903 174.900 0.140 0.000 1.192 54 G CA -1.126 44.071 45.100 0.162 0.000 0.921 54 G HN 0.431 nan 8.290 nan 0.000 0.512 55 P HA -0.053 nan 4.420 nan 0.000 0.218 55 P C 2.003 179.330 177.300 0.044 0.000 1.146 55 P CA 2.269 65.482 63.100 0.188 0.000 0.813 55 P CB 0.182 32.054 31.700 0.286 0.000 0.778 56 K N -0.119 120.293 120.400 0.021 0.000 2.217 56 K HA -0.103 4.217 4.320 0.000 0.000 0.202 56 K C 1.520 178.047 176.600 -0.121 0.000 1.051 56 K CA 1.570 57.834 56.287 -0.038 0.000 0.952 56 K CB -1.366 31.157 32.500 0.038 0.000 0.736 56 K HN 0.179 nan 8.250 nan 0.000 0.453 57 D N -0.215 120.157 120.400 -0.046 0.000 2.328 57 D HA 0.164 4.804 4.640 0.000 0.000 0.221 57 D C -0.297 176.000 176.300 -0.005 0.000 1.072 57 D CA 0.146 54.174 54.000 0.047 0.000 0.850 57 D CB 0.209 41.067 40.800 0.096 0.000 0.922 57 D HN 0.353 nan 8.370 nan 0.000 0.516 58 L N 0.521 121.580 121.223 -0.273 0.000 2.333 58 L HA 0.420 4.760 4.340 0.000 0.000 0.280 58 L C -0.887 175.832 176.870 -0.253 0.000 1.004 58 L CA -0.700 53.994 54.840 -0.244 0.000 0.820 58 L CB 1.315 43.012 42.059 -0.604 0.000 1.247 58 L HN -0.269 nan 8.230 nan 0.000 0.416 59 F N 3.270 123.391 119.950 0.285 0.000 2.499 59 F HA 0.419 4.946 4.527 0.000 0.000 0.333 59 F C -2.145 173.929 175.800 0.456 0.000 1.138 59 F CA -2.350 55.895 58.000 0.408 0.000 0.945 59 F CB 1.630 40.912 39.000 0.470 0.000 1.181 59 F HN 0.242 nan 8.300 nan 0.000 0.435 60 P HA -0.109 nan 4.420 nan 0.000 0.264 60 P C 0.376 177.968 177.300 0.486 0.000 1.183 60 P CA 0.348 63.728 63.100 0.466 0.000 0.763 60 P CB 0.475 32.357 31.700 0.302 0.000 0.807 61 Y N 4.194 124.668 120.300 0.289 0.000 2.070 61 Y HA -0.302 4.248 4.550 0.000 0.000 0.280 61 Y C 1.789 177.850 175.900 0.267 0.000 1.148 61 Y CA 2.084 60.340 58.100 0.260 0.000 1.125 61 Y CB -0.764 37.711 38.460 0.024 0.000 0.975 61 Y HN 0.296 nan 8.280 nan 0.000 0.492 62 D N 0.077 120.531 120.400 0.091 0.000 2.133 62 D HA -0.212 4.428 4.640 0.000 0.000 0.195 62 D C 2.334 178.612 176.300 -0.036 0.000 0.997 62 D CA 2.532 56.502 54.000 -0.051 0.000 0.840 62 D CB -0.342 40.498 40.800 0.068 0.000 0.947 62 D HN 0.510 nan 8.370 nan 0.000 0.452 63 K N -0.263 120.175 120.400 0.063 0.000 2.217 63 K HA 0.000 4.320 4.320 0.000 0.000 0.202 63 K C 2.053 178.670 176.600 0.029 0.000 1.051 63 K CA 1.305 57.625 56.287 0.055 0.000 0.952 63 K CB -0.741 31.818 32.500 0.100 0.000 0.736 63 K HN 0.354 nan 8.250 nan 0.000 0.453 64 C N 0.570 119.919 119.300 0.082 0.000 3.336 64 C HA 0.198 4.658 4.460 0.000 0.000 0.291 64 C C 2.133 177.031 174.990 -0.154 0.000 1.363 64 C CA -0.133 58.874 59.018 -0.018 0.000 1.737 64 C CB 0.021 27.889 27.740 0.213 0.000 2.274 64 C HN 0.790 nan 8.230 nan 0.000 0.663 65 K N 1.821 122.190 120.400 -0.053 0.000 2.211 65 K HA -0.062 4.258 4.320 0.000 0.000 0.203 65 K C 1.357 177.872 176.600 -0.142 0.000 1.050 65 K CA 2.054 58.314 56.287 -0.044 0.000 0.945 65 K CB -0.576 31.768 32.500 -0.260 0.000 0.732 65 K HN 0.468 nan 8.250 nan 0.000 0.451 66 D N 1.452 121.746 120.400 -0.177 0.000 2.178 66 D HA -0.137 4.503 4.640 0.000 0.000 0.201 66 D C 2.192 178.347 176.300 -0.242 0.000 0.980 66 D CA 2.212 56.111 54.000 -0.168 0.000 0.842 66 D CB -0.453 40.261 40.800 -0.143 0.000 0.948 66 D HN 0.536 nan 8.370 nan 0.000 0.472 67 K N -0.803 119.351 120.400 -0.410 0.000 2.128 67 K HA 0.225 4.545 4.320 0.000 0.000 0.202 67 K C 1.868 178.103 176.600 -0.607 0.000 1.050 67 K CA 1.004 56.938 56.287 -0.588 0.000 0.966 67 K CB -0.626 31.342 32.500 -0.886 0.000 0.759 67 K HN 0.632 nan 8.250 nan 0.000 0.454 68 Y N 0.019 120.004 120.300 -0.524 0.000 2.458 68 Y HA 0.316 4.866 4.550 0.000 0.000 0.254 68 Y C 1.874 177.500 175.900 -0.456 0.000 1.120 68 Y CA -0.783 56.907 58.100 -0.683 0.000 1.282 68 Y CB 0.051 37.759 38.460 -1.253 0.000 1.109 68 Y HN 0.192 nan 8.280 nan 0.000 0.526 69 G N 1.284 110.013 108.800 -0.120 0.000 3.101 69 G HA2 0.455 4.415 3.960 0.000 0.000 0.272 69 G HA3 0.455 4.415 3.960 0.000 0.000 0.272 69 G C -0.073 174.931 174.900 0.174 0.000 0.801 69 G CA 0.203 45.465 45.100 0.269 0.000 1.978 69 G HN 0.275 nan 8.290 nan 0.000 0.591 70 K N 1.779 122.303 120.400 0.207 0.000 2.502 70 K HA 0.816 5.136 4.320 0.000 0.000 0.257 70 K C -3.105 173.602 176.600 0.178 0.000 0.938 70 K CA -1.612 54.752 56.287 0.129 0.000 0.819 70 K CB 1.361 33.880 32.500 0.031 0.000 1.333 70 K HN 0.181 nan 8.250 nan 0.000 0.434 71 P HA 0.230 nan 4.420 nan 0.000 0.269 71 P C -0.741 176.504 177.300 -0.092 0.000 1.217 71 P CA -0.410 62.752 63.100 0.103 0.000 0.783 71 P CB 0.497 32.238 31.700 0.067 0.000 0.898 72 N N 0.421 119.004 118.700 -0.195 0.000 2.405 72 N HA 0.099 4.839 4.740 0.000 0.000 0.274 72 N C 0.130 175.504 175.510 -0.227 0.000 1.170 72 N CA -0.505 52.282 53.050 -0.438 0.000 0.848 72 N CB 1.459 39.165 38.487 -1.301 0.000 1.629 72 N HN 0.124 nan 8.380 nan 0.000 0.481 73 K N 0.504 120.806 120.400 -0.163 0.000 2.365 73 K HA 0.090 4.410 4.320 0.000 0.000 0.199 73 K C 0.265 176.862 176.600 -0.006 0.000 1.045 73 K CA 0.290 56.541 56.287 -0.059 0.000 0.962 73 K CB 0.180 32.654 32.500 -0.044 0.000 0.759 73 K HN 0.236 nan 8.250 nan 0.000 0.469 74 R N 1.808 122.299 120.500 -0.015 0.000 2.590 74 R HA 0.030 4.370 4.340 0.000 0.000 0.274 74 R C 0.196 176.645 176.300 0.248 0.000 1.061 74 R CA 0.201 56.392 56.100 0.152 0.000 1.081 74 R CB -0.042 30.423 30.300 0.276 0.000 0.984 74 R HN 0.050 nan 8.270 nan 0.000 0.448 75 K N 1.070 121.637 120.400 0.277 0.000 2.453 75 K HA 0.245 4.566 4.320 0.000 0.000 0.280 75 K C 1.279 178.087 176.600 0.346 0.000 1.045 75 K CA 0.529 56.957 56.287 0.235 0.000 1.059 75 K CB -0.707 31.889 32.500 0.159 0.000 0.901 75 K HN 0.786 nan 8.250 nan 0.000 0.475 76 G N 1.345 110.293 108.800 0.247 0.000 2.199 76 G HA2 -0.296 3.664 3.960 0.000 0.000 0.254 76 G HA3 -0.296 3.664 3.960 0.000 0.000 0.254 76 G C 1.048 176.115 174.900 0.278 0.000 0.982 76 G CA 0.831 46.079 45.100 0.248 0.000 0.632 76 G HN 1.045 nan 8.290 nan 0.000 0.529 77 F N 2.016 121.985 119.950 0.032 0.000 2.075 77 F HA -0.044 4.483 4.527 0.000 0.000 0.297 77 F C 2.431 178.134 175.800 -0.163 0.000 1.113 77 F CA 2.392 60.164 58.000 -0.381 0.000 1.218 77 F CB -0.113 38.504 39.000 -0.639 0.000 0.984 77 F HN 0.201 nan 8.300 nan 0.000 0.472 78 N N 0.409 119.224 118.700 0.192 0.000 2.142 78 N HA -0.201 4.539 4.740 0.000 0.000 0.186 78 N C 1.828 177.407 175.510 0.115 0.000 1.023 78 N CA 1.411 54.556 53.050 0.158 0.000 0.852 78 N CB -0.676 37.899 38.487 0.146 0.000 0.998 78 N HN 0.489 nan 8.380 nan 0.000 0.424 79 E N 0.347 120.611 120.200 0.106 0.000 2.085 79 E HA -0.142 4.208 4.350 0.000 0.000 0.194 79 E C 1.937 178.648 176.600 0.185 0.000 0.994 79 E CA 1.389 57.871 56.400 0.137 0.000 0.801 79 E CB -0.295 29.466 29.700 0.102 0.000 0.743 79 E HN 0.386 nan 8.360 nan 0.000 0.453 80 G N 1.006 109.862 108.800 0.093 0.000 2.418 80 G HA2 -0.252 3.708 3.960 0.000 0.000 0.217 80 G HA3 -0.252 3.708 3.960 0.000 0.000 0.217 80 G C 1.564 176.404 174.900 -0.100 0.000 1.158 80 G CA 0.791 45.936 45.100 0.075 0.000 0.771 80 G HN 0.217 nan 8.290 nan 0.000 0.545 81 L N -1.347 119.777 121.223 -0.164 0.000 2.046 81 L HA -0.065 4.275 4.340 0.000 0.000 0.208 81 L C 2.604 179.444 176.870 -0.049 0.000 1.077 81 L CA 1.306 56.081 54.840 -0.108 0.000 0.747 81 L CB -0.366 41.700 42.059 0.011 0.000 0.896 81 L HN 0.466 nan 8.230 nan 0.000 0.432 82 W N 1.361 122.597 121.300 -0.106 0.000 2.358 82 W HA -0.198 4.462 4.660 0.001 0.000 0.303 82 W C 2.411 178.828 176.519 -0.171 0.000 1.208 82 W CA 1.715 59.007 57.345 -0.090 0.000 1.274 82 W CB 0.020 29.459 29.460 -0.036 0.000 1.138 82 W HN 0.088 nan 8.180 nan 0.000 0.515 83 E N 0.047 120.228 120.200 -0.032 0.000 2.072 83 E HA -0.239 4.111 4.350 0.000 0.000 0.191 83 E C 2.206 178.279 176.600 -0.880 0.000 0.985 83 E CA 1.516 57.741 56.400 -0.292 0.000 0.801 83 E CB -0.541 29.181 29.700 0.035 0.000 0.750 83 E HN 0.379 nan 8.360 nan 0.000 0.452 84 I N 0.827 120.730 120.570 -1.113 0.000 2.394 84 I HA -0.295 3.875 4.170 0.000 0.000 0.251 84 I C 2.431 178.040 176.117 -0.848 0.000 1.136 84 I CA 1.217 61.733 61.300 -1.307 0.000 1.425 84 I CB 0.122 37.432 38.000 -1.150 0.000 1.079 84 I HN 0.108 nan 8.210 nan 0.000 0.425 85 Q N 0.249 119.689 119.800 -0.601 0.000 2.212 85 Q HA -0.111 4.229 4.340 0.000 0.000 0.199 85 Q C 1.393 177.098 176.000 -0.492 0.000 0.950 85 Q CA 1.624 57.187 55.803 -0.400 0.000 0.863 85 Q CB 0.251 28.839 28.738 -0.249 0.000 0.944 85 Q HN 0.574 nan 8.270 nan 0.000 0.465 86 N N -0.778 117.465 118.700 -0.762 0.000 2.382 86 N HA 0.053 4.794 4.740 0.000 0.000 0.200 86 N C -0.310 174.814 175.510 -0.643 0.000 1.122 86 N CA 0.075 52.626 53.050 -0.832 0.000 0.870 86 N CB 0.783 38.399 38.487 -1.451 0.000 1.176 86 N HN -0.066 nan 8.380 nan 0.000 0.474 87 N N 0.247 118.579 118.700 -0.613 0.000 2.664 87 N HA 0.208 4.948 4.740 0.000 0.000 0.287 87 N C -2.291 173.063 175.510 -0.258 0.000 1.869 87 N CA -1.574 51.298 53.050 -0.297 0.000 0.832 87 N CB 0.905 39.332 38.487 -0.101 0.000 1.293 87 N HN -0.009 nan 8.380 nan 0.000 0.498 88 P HA -0.027 nan 4.420 nan 0.000 0.219 88 P C -0.152 176.947 177.300 -0.335 0.000 1.150 88 P CA 1.194 63.991 63.100 -0.504 0.000 0.814 88 P CB 0.246 31.499 31.700 -0.744 0.000 0.787 89 H N -0.879 118.197 119.070 0.010 0.000 2.490 89 H HA 0.562 5.119 4.556 0.000 0.000 0.285 89 H C 0.633 175.944 175.328 -0.029 0.000 1.127 89 H CA -0.533 55.511 56.048 -0.007 0.000 0.993 89 H CB 0.026 29.769 29.762 -0.030 0.000 1.653 89 H HN 0.141 nan 8.280 nan 0.000 0.557 90 A N 0.000 122.847 122.820 0.045 0.000 2.254 90 A HA 0.000 4.320 4.320 0.000 0.000 0.244 90 A CA 0.000 52.040 52.037 0.006 0.000 0.836 90 A CB 0.000 19.021 19.000 0.035 0.000 0.831 90 A HN 0.000 nan 8.150 nan 0.000 0.486