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 2bjd_1_B DATA FIRST_RESID 12 DATA SEQUENCE MLKRMYARVY GLVQGVGFRK FVQIHAIRLG IKGYAKNLPD GSVEVVAEGY DATA SEQUENCE EEALSKLLER IKQGPPAAEV EKVDYSFSEY KGEFEDFETY 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 12 M HA 0.000 nan 4.480 nan 0.000 0.227 12 M C 0.000 176.159 176.300 -0.235 0.000 1.140 12 M CA 0.000 55.334 55.300 0.057 0.000 0.988 12 M CB 0.000 32.599 32.600 -0.002 0.000 1.302 13 L N 1.823 122.693 121.223 -0.589 0.000 2.426 13 L HA 0.544 4.883 4.340 -0.000 0.000 0.271 13 L C -0.106 176.631 176.870 -0.222 0.000 1.169 13 L CA 0.173 54.574 54.840 -0.731 0.000 0.836 13 L CB 0.610 41.978 42.059 -1.151 0.000 1.112 13 L HN 0.595 nan 8.230 nan 0.000 0.465 14 K N 2.224 122.602 120.400 -0.037 0.000 2.522 14 K HA 0.514 4.834 4.320 -0.000 0.000 0.275 14 K C -1.260 175.508 176.600 0.280 0.000 1.006 14 K CA -1.089 55.307 56.287 0.181 0.000 0.890 14 K CB 2.586 35.233 32.500 0.246 0.000 1.475 14 K HN 0.399 nan 8.250 nan 0.000 0.441 15 R N 1.635 122.302 120.500 0.279 0.000 2.514 15 R HA 0.421 4.760 4.340 -0.000 0.000 0.301 15 R C -0.967 175.420 176.300 0.144 0.000 0.962 15 R CA -0.514 55.719 56.100 0.222 0.000 0.882 15 R CB 1.243 31.650 30.300 0.178 0.000 1.143 15 R HN 0.558 nan 8.270 nan 0.000 0.452 16 M N 5.295 124.895 119.600 0.001 0.000 2.311 16 M HA 0.259 4.739 4.480 -0.000 0.000 0.325 16 M C -1.984 174.239 176.300 -0.128 0.000 1.061 16 M CA -0.744 54.363 55.300 -0.321 0.000 0.957 16 M CB 1.613 33.906 32.600 -0.512 0.000 1.646 16 M HN 0.792 nan 8.290 nan 0.000 0.434 17 Y N 3.458 123.625 120.300 -0.221 0.000 2.377 17 Y HA 0.732 5.282 4.550 0.000 0.000 0.339 17 Y C -1.437 174.420 175.900 -0.071 0.000 1.011 17 Y CA -0.531 57.500 58.100 -0.116 0.000 1.093 17 Y CB 1.482 39.906 38.460 -0.060 0.000 1.201 17 Y HN 0.763 nan 8.280 nan 0.000 0.455 18 A N 5.863 128.213 122.820 -0.783 0.000 2.422 18 A HA 0.752 5.072 4.320 -0.000 0.000 0.302 18 A C -1.620 175.530 177.584 -0.723 0.000 1.041 18 A CA -0.920 50.809 52.037 -0.513 0.000 0.708 18 A CB 1.402 20.290 19.000 -0.187 0.000 1.257 18 A HN 0.751 nan 8.150 nan 0.000 0.414 19 R N 1.472 121.721 120.500 -0.417 0.000 2.343 19 R HA 0.639 4.979 4.340 -0.000 0.000 0.320 19 R C -1.787 174.342 176.300 -0.286 0.000 0.956 19 R CA -0.172 55.723 56.100 -0.342 0.000 0.836 19 R CB 1.330 31.552 30.300 -0.130 0.000 1.151 19 R HN 0.494 nan 8.270 nan 0.000 0.450 20 V N 6.046 125.735 119.914 -0.375 0.000 2.409 20 V HA 0.470 4.589 4.120 -0.000 0.000 0.291 20 V C -0.988 174.864 176.094 -0.403 0.000 1.020 20 V CA -0.713 61.422 62.300 -0.275 0.000 0.848 20 V CB 1.108 32.782 31.823 -0.247 0.000 0.990 20 V HN 0.666 nan 8.190 nan 0.000 0.430 21 Y N 2.449 122.685 120.300 -0.107 0.000 2.446 21 Y HA 0.918 5.468 4.550 -0.001 0.000 0.338 21 Y C 0.831 176.661 175.900 -0.117 0.000 1.055 21 Y CA 0.392 58.434 58.100 -0.095 0.000 1.101 21 Y CB 2.312 40.745 38.460 -0.046 0.000 1.221 21 Y HN 0.964 nan 8.280 nan 0.000 0.460 22 G N 0.581 109.410 108.800 0.047 0.000 2.250 22 G HA2 0.017 3.977 3.960 -0.000 0.000 0.252 22 G HA3 0.017 3.977 3.960 -0.000 0.000 0.252 22 G C -2.156 172.711 174.900 -0.055 0.000 1.325 22 G CA -1.191 43.903 45.100 -0.010 0.000 1.091 22 G HN 0.607 nan 8.290 nan 0.000 0.476 23 L N 1.406 122.592 121.223 -0.062 0.000 2.356 23 L HA 0.599 4.939 4.340 -0.000 0.000 0.282 23 L C 1.213 178.017 176.870 -0.111 0.000 1.132 23 L CA 0.624 55.426 54.840 -0.063 0.000 0.923 23 L CB 0.746 42.783 42.059 -0.036 0.000 1.278 23 L HN 1.381 nan 8.230 nan 0.000 0.436 24 V N 0.425 120.243 119.914 -0.160 0.000 3.382 24 V HA 0.395 4.515 4.120 -0.000 0.000 0.296 24 V C 0.398 176.402 176.094 -0.150 0.000 1.529 24 V CA -0.263 61.861 62.300 -0.294 0.000 1.048 24 V CB -0.544 30.890 31.823 -0.647 0.000 0.878 24 V HN 0.663 nan 8.190 nan 0.000 0.442 25 Q N 0.815 120.576 119.800 -0.066 0.000 2.306 25 Q HA 0.645 4.985 4.340 -0.000 0.000 0.265 25 Q C 0.949 176.958 176.000 0.016 0.000 1.022 25 Q CA -0.301 55.500 55.803 -0.003 0.000 0.853 25 Q CB 1.774 30.508 28.738 -0.006 0.000 1.327 25 Q HN 0.667 nan 8.270 nan 0.000 0.449 26 G N 0.527 109.349 108.800 0.037 0.000 2.153 26 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.252 26 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.252 26 G C 0.343 175.264 174.900 0.035 0.000 0.994 26 G CA 0.650 45.770 45.100 0.033 0.000 0.698 26 G HN 0.774 nan 8.290 nan 0.000 0.521 27 V N -4.312 115.633 119.914 0.052 0.000 3.199 27 V HA 0.697 4.817 4.120 -0.000 0.000 0.331 27 V C 1.538 177.673 176.094 0.068 0.000 1.446 27 V CA 0.881 63.209 62.300 0.047 0.000 1.120 27 V CB 0.077 31.919 31.823 0.032 0.000 1.051 27 V HN 2.112 nan 8.190 nan 0.000 0.495 28 G N 0.578 109.433 108.800 0.091 0.000 2.136 28 G HA2 -0.372 3.588 3.960 -0.000 0.000 0.242 28 G HA3 -0.372 3.588 3.960 -0.000 0.000 0.242 28 G C 0.340 175.325 174.900 0.143 0.000 0.989 28 G CA 0.673 45.831 45.100 0.097 0.000 0.682 28 G HN 0.680 nan 8.290 nan 0.000 0.522 29 F N 0.762 120.727 119.950 0.026 0.000 2.113 29 F HA 0.087 4.614 4.527 0.000 0.000 0.297 29 F C 2.786 178.679 175.800 0.155 0.000 1.103 29 F CA 2.158 60.187 58.000 0.049 0.000 1.248 29 F CB -0.105 38.896 39.000 0.003 0.000 0.999 29 F HN 0.187 nan 8.300 nan 0.000 0.475 30 R N 0.374 121.035 120.500 0.269 0.000 2.081 30 R HA -0.159 4.181 4.340 -0.000 0.000 0.235 30 R C 2.191 178.545 176.300 0.089 0.000 1.131 30 R CA 1.790 58.000 56.100 0.184 0.000 0.960 30 R CB -0.369 30.038 30.300 0.177 0.000 0.856 30 R HN 0.277 nan 8.270 nan 0.000 0.436 31 K N -0.043 120.407 120.400 0.082 0.000 2.057 31 K HA -0.171 4.149 4.320 -0.000 0.000 0.207 31 K C 1.930 178.533 176.600 0.004 0.000 1.049 31 K CA 1.498 57.808 56.287 0.038 0.000 0.931 31 K CB -0.286 32.240 32.500 0.043 0.000 0.714 31 K HN 0.112 nan 8.250 nan 0.000 0.440 32 F N 1.665 121.531 119.950 -0.140 0.000 2.095 32 F HA -0.256 4.272 4.527 0.002 0.000 0.298 32 F C 1.934 177.618 175.800 -0.194 0.000 1.104 32 F CA 1.277 59.180 58.000 -0.161 0.000 1.232 32 F CB -0.299 38.593 39.000 -0.179 0.000 0.987 32 F HN -0.280 nan 8.300 nan 0.000 0.475 33 V N 0.789 120.581 119.914 -0.204 0.000 2.343 33 V HA -0.342 3.778 4.120 -0.000 0.000 0.247 33 V C 2.455 178.221 176.094 -0.547 0.000 1.051 33 V CA 2.314 64.384 62.300 -0.383 0.000 1.036 33 V CB -0.950 30.725 31.823 -0.245 0.000 0.654 33 V HN 0.536 nan 8.190 nan 0.000 0.451 34 Q N -0.294 119.267 119.800 -0.398 0.000 2.084 34 Q HA -0.205 4.135 4.340 -0.000 0.000 0.202 34 Q C 2.259 178.009 176.000 -0.416 0.000 0.978 34 Q CA 2.019 57.548 55.803 -0.458 0.000 0.844 34 Q CB -0.187 28.526 28.738 -0.042 0.000 0.898 34 Q HN 0.633 nan 8.270 nan 0.000 0.426 35 I N 0.368 120.719 120.570 -0.366 0.000 2.163 35 I HA -0.335 3.835 4.170 -0.000 0.000 0.243 35 I C 2.337 178.142 176.117 -0.519 0.000 1.085 35 I CA 1.271 62.325 61.300 -0.411 0.000 1.347 35 I CB -0.370 37.356 38.000 -0.457 0.000 1.044 35 I HN 0.362 nan 8.210 nan 0.000 0.408 36 H N 0.274 119.048 119.070 -0.494 0.000 2.357 36 H HA -0.022 4.534 4.556 -0.001 0.000 0.301 36 H C 2.345 177.432 175.328 -0.401 0.000 1.082 36 H CA 1.461 57.232 56.048 -0.463 0.000 1.342 36 H CB -0.244 29.158 29.762 -0.601 0.000 1.389 36 H HN 0.364 nan 8.280 nan 0.000 0.511 37 A N 1.282 123.837 122.820 -0.442 0.000 1.883 37 A HA -0.152 4.168 4.320 -0.000 0.000 0.217 37 A C 2.652 180.080 177.584 -0.260 0.000 1.186 37 A CA 1.484 53.239 52.037 -0.470 0.000 0.624 37 A CB -0.875 17.437 19.000 -1.147 0.000 0.822 37 A HN 0.283 nan 8.150 nan 0.000 0.444 38 I N -0.906 119.513 120.570 -0.252 0.000 2.226 38 I HA -0.276 3.894 4.170 -0.000 0.000 0.245 38 I C 2.726 178.783 176.117 -0.100 0.000 1.100 38 I CA 1.432 62.660 61.300 -0.120 0.000 1.374 38 I CB -0.340 37.596 38.000 -0.107 0.000 1.057 38 I HN 0.283 nan 8.210 nan 0.000 0.413 39 R N 0.478 120.895 120.500 -0.140 0.000 2.127 39 R HA -0.121 4.218 4.340 -0.000 0.000 0.238 39 R C 1.994 178.256 176.300 -0.064 0.000 1.134 39 R CA 1.179 57.217 56.100 -0.103 0.000 0.975 39 R CB -0.284 29.939 30.300 -0.129 0.000 0.865 39 R HN 0.382 nan 8.270 nan 0.000 0.447 40 L N -0.599 120.584 121.223 -0.066 0.000 2.592 40 L HA 0.195 4.535 4.340 -0.000 0.000 0.227 40 L C 0.917 177.787 176.870 0.001 0.000 1.127 40 L CA 0.232 55.052 54.840 -0.033 0.000 0.884 40 L CB 0.342 42.375 42.059 -0.042 0.000 1.065 40 L HN 0.402 nan 8.230 nan 0.000 0.457 41 G N 1.303 110.105 108.800 0.003 0.000 2.182 41 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.248 41 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.248 41 G C -0.039 174.913 174.900 0.086 0.000 1.042 41 G CA -0.100 45.028 45.100 0.047 0.000 0.775 41 G HN 0.286 nan 8.290 nan 0.000 0.501 42 I N -0.318 120.293 120.570 0.069 0.000 2.460 42 I HA 0.501 4.671 4.170 -0.000 0.000 0.298 42 I C 0.461 176.714 176.117 0.227 0.000 0.989 42 I CA -0.777 60.599 61.300 0.126 0.000 1.173 42 I CB 1.743 39.779 38.000 0.060 0.000 1.338 42 I HN -0.013 nan 8.210 nan 0.000 0.456 43 K N 3.011 123.570 120.400 0.266 0.000 2.295 43 K HA 0.888 5.208 4.320 -0.000 0.000 0.239 43 K C -0.065 176.525 176.600 -0.016 0.000 0.991 43 K CA -0.664 55.770 56.287 0.245 0.000 0.845 43 K CB 2.290 34.948 32.500 0.263 0.000 1.197 43 K HN 0.864 nan 8.250 nan 0.000 0.441 44 G N 0.175 108.602 108.800 -0.621 0.000 2.247 44 G HA2 0.079 4.038 3.960 -0.000 0.000 0.229 44 G HA3 0.079 4.038 3.960 -0.000 0.000 0.229 44 G C -2.142 171.811 174.900 -1.579 0.000 1.345 44 G CA -0.426 43.767 45.100 -1.512 0.000 1.100 44 G HN 0.664 nan 8.290 nan 0.000 0.473 45 Y N -2.201 117.228 120.300 -1.451 0.000 2.656 45 Y HA 0.867 5.416 4.550 -0.001 0.000 0.334 45 Y C -0.415 175.203 175.900 -0.470 0.000 1.179 45 Y CA -1.192 56.234 58.100 -1.124 0.000 1.050 45 Y CB 1.116 39.347 38.460 -0.383 0.000 1.308 45 Y HN 1.846 nan 8.280 nan 0.000 0.456 46 A N 2.565 125.458 122.820 0.120 0.000 2.330 46 A HA 0.736 5.056 4.320 -0.000 0.000 0.313 46 A C -1.220 176.554 177.584 0.317 0.000 1.124 46 A CA -0.887 51.330 52.037 0.299 0.000 0.774 46 A CB 1.352 20.562 19.000 0.351 0.000 1.198 46 A HN 0.767 nan 8.150 nan 0.000 0.465 47 K N 2.580 123.185 120.400 0.342 0.000 2.378 47 K HA 0.342 4.662 4.320 -0.000 0.000 0.252 47 K C -0.833 175.867 176.600 0.167 0.000 0.931 47 K CA -0.471 55.977 56.287 0.269 0.000 0.794 47 K CB 1.171 33.833 32.500 0.271 0.000 1.181 47 K HN 0.851 nan 8.250 nan 0.000 0.425 48 N N 3.902 122.678 118.700 0.127 0.000 2.497 48 N HA 0.180 4.920 4.740 -0.000 0.000 0.271 48 N C -0.757 174.784 175.510 0.052 0.000 1.142 48 N CA -0.275 52.819 53.050 0.074 0.000 0.965 48 N CB 0.716 39.242 38.487 0.065 0.000 1.077 48 N HN 0.261 nan 8.380 nan 0.000 0.462 49 L N 3.492 124.730 121.223 0.025 0.000 2.334 49 L HA 0.403 4.743 4.340 -0.000 0.000 0.270 49 L C -1.363 175.516 176.870 0.014 0.000 1.018 49 L CA -1.910 52.942 54.840 0.020 0.000 0.811 49 L CB 1.693 43.758 42.059 0.011 0.000 1.271 49 L HN 0.425 nan 8.230 nan 0.000 0.443 50 P HA -0.106 nan 4.420 nan 0.000 0.233 50 P C 0.416 177.728 177.300 0.019 0.000 1.167 50 P CA 0.743 63.853 63.100 0.016 0.000 0.770 50 P CB -0.003 31.706 31.700 0.015 0.000 0.837 51 D N -0.993 119.422 120.400 0.024 0.000 2.340 51 D HA 0.055 4.695 4.640 -0.000 0.000 0.220 51 D C 1.413 177.732 176.300 0.031 0.000 1.039 51 D CA 0.595 54.617 54.000 0.036 0.000 0.866 51 D CB -0.714 40.123 40.800 0.062 0.000 0.913 51 D HN 0.226 nan 8.370 nan 0.000 0.523 52 G N 0.132 108.938 108.800 0.010 0.000 2.176 52 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.232 52 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.232 52 G C 0.394 175.270 174.900 -0.041 0.000 0.986 52 G CA 0.420 45.517 45.100 -0.005 0.000 0.643 52 G HN 0.808 nan 8.290 nan 0.000 0.522 53 S N -1.127 114.533 115.700 -0.067 0.000 2.738 53 S HA 0.846 5.316 4.470 -0.000 0.000 0.284 53 S C -0.123 174.381 174.600 -0.160 0.000 1.146 53 S CA -0.213 57.879 58.200 -0.181 0.000 0.997 53 S CB 2.716 65.708 63.200 -0.346 0.000 1.081 53 S HN 1.056 nan 8.310 nan 0.000 0.553 54 V N 0.910 120.691 119.914 -0.222 0.000 2.735 54 V HA 0.524 4.644 4.120 -0.000 0.000 0.310 54 V C -0.573 175.461 176.094 -0.100 0.000 1.061 54 V CA -0.668 61.575 62.300 -0.095 0.000 0.913 54 V CB 1.747 33.530 31.823 -0.067 0.000 1.005 54 V HN 0.980 nan 8.190 nan 0.000 0.428 55 E N 2.157 122.359 120.200 0.003 0.000 2.183 55 E HA 0.689 5.039 4.350 -0.000 0.000 0.271 55 E C -1.525 175.074 176.600 -0.002 0.000 0.919 55 E CA -0.600 55.768 56.400 -0.054 0.000 0.781 55 E CB 2.599 32.366 29.700 0.112 0.000 1.140 55 E HN 0.424 nan 8.360 nan 0.000 0.402 56 V N 3.003 122.803 119.914 -0.190 0.000 2.540 56 V HA 0.372 4.492 4.120 -0.000 0.000 0.302 56 V C -0.491 175.400 176.094 -0.338 0.000 1.035 56 V CA -0.806 61.396 62.300 -0.163 0.000 0.873 56 V CB 1.838 33.638 31.823 -0.039 0.000 0.992 56 V HN 0.394 nan 8.190 nan 0.000 0.428 57 V N 3.498 123.067 119.914 -0.575 0.000 2.487 57 V HA 0.904 5.024 4.120 -0.000 0.000 0.298 57 V C 0.069 175.892 176.094 -0.451 0.000 1.028 57 V CA -0.374 61.624 62.300 -0.502 0.000 0.860 57 V CB 1.678 33.086 31.823 -0.692 0.000 0.991 57 V HN 1.049 nan 8.190 nan 0.000 0.427 58 A N 4.220 126.953 122.820 -0.145 0.000 2.422 58 A HA 0.861 5.181 4.320 -0.000 0.000 0.302 58 A C -0.810 176.847 177.584 0.122 0.000 1.041 58 A CA -0.621 51.417 52.037 0.002 0.000 0.708 58 A CB 1.503 20.543 19.000 0.067 0.000 1.257 58 A HN 0.775 nan 8.150 nan 0.000 0.414 59 E N 0.584 120.914 120.200 0.217 0.000 2.248 59 E HA 0.680 5.030 4.350 -0.000 0.000 0.267 59 E C 0.029 176.788 176.600 0.266 0.000 0.877 59 E CA -0.431 56.166 56.400 0.329 0.000 0.759 59 E CB 2.471 32.469 29.700 0.497 0.000 1.182 59 E HN 1.253 nan 8.360 nan 0.000 0.418 60 G N 1.272 110.175 108.800 0.172 0.000 2.333 60 G HA2 0.057 4.017 3.960 -0.000 0.000 0.288 60 G HA3 0.057 4.017 3.960 -0.000 0.000 0.288 60 G C -1.825 173.029 174.900 -0.077 0.000 1.286 60 G CA -0.973 44.159 45.100 0.053 0.000 0.865 60 G HN 0.336 nan 8.290 nan 0.000 0.506 61 Y N 1.397 121.705 120.300 0.013 0.000 2.336 61 Y HA 0.305 4.855 4.550 -0.000 0.000 0.331 61 Y C 2.103 178.023 175.900 0.034 0.000 1.211 61 Y CA 0.595 58.694 58.100 -0.003 0.000 1.346 61 Y CB 1.034 39.479 38.460 -0.025 0.000 1.271 61 Y HN 0.710 nan 8.280 nan 0.000 0.538 62 E N 0.973 121.263 120.200 0.150 0.000 2.070 62 E HA -0.296 4.054 4.350 -0.000 0.000 0.197 62 E C 1.773 178.425 176.600 0.086 0.000 1.004 62 E CA 1.618 58.073 56.400 0.091 0.000 0.805 62 E CB -0.020 29.687 29.700 0.011 0.000 0.744 62 E HN 0.776 nan 8.360 nan 0.000 0.451 63 E N 0.683 120.932 120.200 0.081 0.000 2.110 63 E HA -0.209 4.141 4.350 -0.000 0.000 0.193 63 E C 2.067 178.696 176.600 0.048 0.000 0.988 63 E CA 0.972 57.398 56.400 0.044 0.000 0.804 63 E CB -0.054 29.660 29.700 0.025 0.000 0.745 63 E HN 0.236 nan 8.360 nan 0.000 0.458 64 A N 1.057 123.921 122.820 0.074 0.000 1.898 64 A HA -0.132 4.188 4.320 -0.000 0.000 0.216 64 A C 2.206 179.823 177.584 0.055 0.000 1.181 64 A CA 1.049 53.119 52.037 0.056 0.000 0.620 64 A CB -0.617 18.431 19.000 0.079 0.000 0.819 64 A HN 0.300 nan 8.150 nan 0.000 0.442 65 L N 0.412 121.700 121.223 0.107 0.000 2.046 65 L HA -0.198 4.142 4.340 -0.000 0.000 0.208 65 L C 3.076 180.018 176.870 0.120 0.000 1.077 65 L CA 1.614 56.535 54.840 0.136 0.000 0.747 65 L CB -0.565 41.662 42.059 0.281 0.000 0.896 65 L HN 0.640 nan 8.230 nan 0.000 0.432 66 S N -0.034 115.737 115.700 0.119 0.000 2.370 66 S HA -0.242 4.228 4.470 -0.000 0.000 0.226 66 S C 1.969 176.566 174.600 -0.004 0.000 1.033 66 S CA 1.212 59.448 58.200 0.060 0.000 1.011 66 S CB -0.287 62.925 63.200 0.021 0.000 0.852 66 S HN 0.371 nan 8.310 nan 0.000 0.457 67 K N 0.405 120.796 120.400 -0.014 0.000 2.057 67 K HA 0.060 4.380 4.320 -0.000 0.000 0.206 67 K C 2.152 178.696 176.600 -0.092 0.000 1.050 67 K CA 1.227 57.483 56.287 -0.052 0.000 0.935 67 K CB -0.439 32.032 32.500 -0.048 0.000 0.715 67 K HN 0.319 nan 8.250 nan 0.000 0.439 68 L N 1.277 122.451 121.223 -0.082 0.000 2.083 68 L HA -0.143 4.197 4.340 -0.000 0.000 0.209 68 L C 2.043 178.849 176.870 -0.107 0.000 1.083 68 L CA 1.251 56.014 54.840 -0.127 0.000 0.752 68 L CB -0.409 41.582 42.059 -0.113 0.000 0.899 68 L HN 0.091 nan 8.230 nan 0.000 0.433 69 L N -0.387 120.791 121.223 -0.075 0.000 2.046 69 L HA -0.197 4.143 4.340 -0.000 0.000 0.208 69 L C 2.388 179.215 176.870 -0.072 0.000 1.077 69 L CA 1.752 56.539 54.840 -0.089 0.000 0.747 69 L CB -0.739 41.235 42.059 -0.142 0.000 0.896 69 L HN 0.387 nan 8.230 nan 0.000 0.432 70 E N -0.836 119.320 120.200 -0.072 0.000 2.110 70 E HA -0.212 4.138 4.350 -0.000 0.000 0.193 70 E C 2.194 178.770 176.600 -0.039 0.000 0.988 70 E CA 0.827 57.195 56.400 -0.054 0.000 0.804 70 E CB -0.117 29.549 29.700 -0.057 0.000 0.745 70 E HN 0.425 nan 8.360 nan 0.000 0.458 71 R N 0.585 121.031 120.500 -0.090 0.000 2.075 71 R HA -0.034 4.306 4.340 -0.000 0.000 0.232 71 R C 2.370 178.754 176.300 0.140 0.000 1.126 71 R CA 0.663 56.722 56.100 -0.067 0.000 0.963 71 R CB -0.581 29.466 30.300 -0.422 0.000 0.858 71 R HN 0.271 nan 8.270 nan 0.000 0.435 72 I N 1.015 121.632 120.570 0.078 0.000 2.264 72 I HA -0.285 3.885 4.170 -0.000 0.000 0.248 72 I C 2.033 178.302 176.117 0.253 0.000 1.111 72 I CA 1.434 62.850 61.300 0.193 0.000 1.382 72 I CB -0.163 37.912 38.000 0.126 0.000 1.060 72 I HN 0.109 nan 8.210 nan 0.000 0.418 73 K N 0.037 120.514 120.400 0.130 0.000 2.283 73 K HA -0.216 4.104 4.320 -0.000 0.000 0.202 73 K C 2.071 178.731 176.600 0.099 0.000 1.048 73 K CA 0.986 57.337 56.287 0.106 0.000 0.948 73 K CB -0.070 32.464 32.500 0.056 0.000 0.742 73 K HN 0.431 nan 8.250 nan 0.000 0.458 74 Q N 0.221 120.078 119.800 0.095 0.000 2.178 74 Q HA 0.025 4.365 4.340 -0.000 0.000 0.195 74 Q C 0.502 176.492 176.000 -0.017 0.000 0.960 74 Q CA 1.034 56.863 55.803 0.043 0.000 0.843 74 Q CB 0.379 29.145 28.738 0.048 0.000 0.927 74 Q HN 0.215 nan 8.270 nan 0.000 0.487 75 G N 1.504 110.231 108.800 -0.121 0.000 2.829 75 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.628 75 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.628 75 G C -2.688 171.612 174.900 -1.000 0.000 1.412 75 G CA -0.277 44.503 45.100 -0.534 0.000 0.864 75 G HN 0.358 nan 8.290 nan 0.000 0.544 76 P HA 0.281 nan 4.420 nan 0.000 0.274 76 P C -1.883 175.284 177.300 -0.222 0.000 1.256 76 P CA -1.069 61.694 63.100 -0.563 0.000 0.795 76 P CB 0.396 31.887 31.700 -0.349 0.000 1.038 77 P HA -0.174 nan 4.420 nan 0.000 0.216 77 P C 1.424 178.698 177.300 -0.043 0.000 1.150 77 P CA 2.138 65.207 63.100 -0.052 0.000 0.843 77 P CB -0.538 31.150 31.700 -0.020 0.000 0.787 78 A N -0.976 121.822 122.820 -0.038 0.000 2.119 78 A HA 0.219 4.539 4.320 -0.000 0.000 0.217 78 A C 1.352 178.924 177.584 -0.019 0.000 1.153 78 A CA 0.851 52.876 52.037 -0.019 0.000 0.692 78 A CB -1.086 17.910 19.000 -0.006 0.000 0.799 78 A HN 0.268 nan 8.150 nan 0.000 0.458 79 A N -0.283 122.520 122.820 -0.028 0.000 2.322 79 A HA 0.545 4.865 4.320 -0.000 0.000 0.269 79 A C 0.051 177.617 177.584 -0.030 0.000 1.094 79 A CA -0.260 51.767 52.037 -0.018 0.000 0.807 79 A CB 0.293 19.319 19.000 0.043 0.000 1.047 79 A HN 0.366 nan 8.150 nan 0.000 0.487 80 E N 1.676 121.851 120.200 -0.043 0.000 2.518 80 E HA 0.437 4.787 4.350 -0.000 0.000 0.240 80 E C -1.557 175.014 176.600 -0.049 0.000 0.996 80 E CA -0.381 55.998 56.400 -0.035 0.000 0.768 80 E CB 0.995 30.679 29.700 -0.026 0.000 1.329 80 E HN 0.410 nan 8.360 nan 0.000 0.408 81 V N 4.627 124.519 119.914 -0.037 0.000 2.470 81 V HA 0.058 4.178 4.120 -0.000 0.000 0.276 81 V C 0.954 177.050 176.094 0.002 0.000 1.040 81 V CA 0.097 62.376 62.300 -0.035 0.000 1.008 81 V CB 1.198 33.025 31.823 0.007 0.000 0.990 81 V HN 0.700 nan 8.190 nan 0.000 0.477 82 E N 3.317 123.526 120.200 0.017 0.000 2.340 82 E HA 0.160 4.509 4.350 -0.000 0.000 0.198 82 E C 0.540 177.168 176.600 0.047 0.000 0.961 82 E CA 0.281 56.697 56.400 0.027 0.000 0.905 82 E CB 0.805 30.517 29.700 0.021 0.000 0.884 82 E HN 0.655 nan 8.360 nan 0.000 0.491 83 K N 0.208 120.667 120.400 0.098 0.000 2.569 83 K HA 0.323 4.643 4.320 -0.000 0.000 0.259 83 K C -1.869 174.867 176.600 0.226 0.000 0.932 83 K CA -0.302 56.066 56.287 0.136 0.000 0.833 83 K CB 2.029 34.567 32.500 0.064 0.000 1.340 83 K HN -0.217 nan 8.250 nan 0.000 0.429 84 V N 3.113 123.144 119.914 0.194 0.000 2.483 84 V HA 0.365 4.485 4.120 -0.000 0.000 0.297 84 V C -1.062 175.174 176.094 0.236 0.000 1.027 84 V CA -0.867 61.553 62.300 0.200 0.000 0.855 84 V CB 1.810 33.731 31.823 0.162 0.000 0.995 84 V HN 0.759 nan 8.190 nan 0.000 0.424 85 D N 3.689 124.226 120.400 0.229 0.000 2.168 85 D HA 0.581 5.221 4.640 -0.000 0.000 0.246 85 D C -0.879 175.531 176.300 0.184 0.000 1.050 85 D CA 0.138 54.248 54.000 0.183 0.000 0.857 85 D CB 2.051 42.977 40.800 0.210 0.000 1.169 85 D HN 0.613 nan 8.370 nan 0.000 0.453 86 Y N -1.199 119.152 120.300 0.085 0.000 2.553 86 Y HA 0.733 5.283 4.550 -0.001 0.000 0.347 86 Y C -0.851 175.099 175.900 0.084 0.000 1.019 86 Y CA -0.938 57.181 58.100 0.030 0.000 1.032 86 Y CB 1.536 39.976 38.460 -0.034 0.000 1.284 86 Y HN 0.178 nan 8.280 nan 0.000 0.466 87 S N 1.288 117.051 115.700 0.106 0.000 2.651 87 S HA 0.792 5.262 4.470 -0.000 0.000 0.279 87 S C -1.949 172.643 174.600 -0.014 0.000 1.148 87 S CA -0.712 57.543 58.200 0.092 0.000 0.837 87 S CB 1.016 64.277 63.200 0.102 0.000 1.138 87 S HN 0.560 nan 8.310 nan 0.000 0.478 88 F N 1.439 121.494 119.950 0.175 0.000 2.563 88 F HA 0.685 5.212 4.527 -0.000 0.000 0.316 88 F C 0.575 176.439 175.800 0.107 0.000 1.076 88 F CA -0.272 57.821 58.000 0.155 0.000 0.921 88 F CB 2.351 41.440 39.000 0.148 0.000 1.209 88 F HN 0.657 nan 8.300 nan 0.000 0.462 89 S N -0.087 115.772 115.700 0.266 0.000 2.776 89 S HA 0.527 4.997 4.470 -0.000 0.000 0.292 89 S C -1.172 173.528 174.600 0.167 0.000 1.187 89 S CA -1.265 57.038 58.200 0.171 0.000 0.834 89 S CB 1.392 64.654 63.200 0.103 0.000 1.199 89 S HN 0.564 nan 8.310 nan 0.000 0.514 90 E N 0.353 120.623 120.200 0.117 0.000 2.373 90 E HA 0.168 4.518 4.350 -0.000 0.000 0.267 90 E C -1.087 175.596 176.600 0.138 0.000 1.032 90 E CA -0.226 56.245 56.400 0.119 0.000 0.889 90 E CB 0.321 30.066 29.700 0.075 0.000 0.984 90 E HN 0.518 nan 8.360 nan 0.000 0.425 91 Y N 3.025 123.340 120.300 0.026 0.000 2.620 91 Y HA -0.063 4.487 4.550 -0.000 0.000 0.330 91 Y C 0.580 176.474 175.900 -0.012 0.000 1.186 91 Y CA 0.548 58.653 58.100 0.009 0.000 1.467 91 Y CB 0.525 38.968 38.460 -0.028 0.000 1.262 91 Y HN 0.380 nan 8.280 nan 0.000 0.550 92 K N 4.183 124.240 120.400 -0.572 0.000 2.402 92 K HA 0.225 4.544 4.320 -0.000 0.000 0.204 92 K C 0.877 177.040 176.600 -0.729 0.000 1.056 92 K CA 0.525 56.506 56.287 -0.511 0.000 1.069 92 K CB 0.602 32.908 32.500 -0.323 0.000 0.888 92 K HN 1.020 nan 8.250 nan 0.000 0.546 93 G N 3.046 111.026 108.800 -1.366 0.000 2.272 93 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.280 93 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.280 93 G C 0.550 175.186 174.900 -0.440 0.000 1.067 93 G CA 0.884 45.498 45.100 -0.809 0.000 0.902 93 G HN 0.482 nan 8.290 nan 0.000 0.500 94 E N -1.296 118.540 120.200 -0.607 0.000 2.230 94 E HA 0.226 4.576 4.350 -0.000 0.000 0.192 94 E C 0.547 176.828 176.600 -0.532 0.000 0.987 94 E CA 0.044 56.022 56.400 -0.703 0.000 0.841 94 E CB 0.117 29.120 29.700 -1.162 0.000 0.783 94 E HN 0.558 nan 8.360 nan 0.000 0.481 95 F N -0.048 119.898 119.950 -0.008 0.000 2.458 95 F HA 0.331 4.859 4.527 0.000 0.000 0.330 95 F C 0.594 176.425 175.800 0.051 0.000 1.082 95 F CA -0.919 57.101 58.000 0.033 0.000 0.995 95 F CB 1.649 40.672 39.000 0.039 0.000 1.170 95 F HN -0.200 nan 8.300 nan 0.000 0.478 96 E N 0.043 120.394 120.200 0.252 0.000 2.630 96 E HA 0.172 4.522 4.350 -0.000 0.000 0.218 96 E C -0.982 175.704 176.600 0.145 0.000 0.977 96 E CA 0.082 56.580 56.400 0.163 0.000 1.038 96 E CB 0.515 30.281 29.700 0.110 0.000 1.051 96 E HN 0.469 nan 8.360 nan 0.000 0.487 97 D N -1.491 119.002 120.400 0.156 0.000 2.738 97 D HA 0.163 4.803 4.640 -0.000 0.000 0.308 97 D C -1.607 174.741 176.300 0.079 0.000 1.311 97 D CA -0.757 53.312 54.000 0.116 0.000 0.799 97 D CB 0.650 41.497 40.800 0.079 0.000 1.332 97 D HN -0.116 nan 8.370 nan 0.000 0.441 98 F N 1.742 121.676 119.950 -0.026 0.000 2.385 98 F HA 0.395 4.921 4.527 -0.001 0.000 0.360 98 F C 0.140 175.880 175.800 -0.100 0.000 1.122 98 F CA -0.181 57.769 58.000 -0.084 0.000 1.090 98 F CB 0.751 39.694 39.000 -0.094 0.000 1.150 98 F HN -0.004 nan 8.300 nan 0.000 0.472 99 E N 2.423 122.374 120.200 -0.415 0.000 2.264 99 E HA 0.456 4.806 4.350 -0.000 0.000 0.260 99 E C -0.601 175.741 176.600 -0.430 0.000 0.961 99 E CA -0.618 55.559 56.400 -0.371 0.000 0.834 99 E CB 1.773 31.165 29.700 -0.513 0.000 1.230 99 E HN 0.552 nan 8.360 nan 0.000 0.412 100 T N -1.600 112.678 114.554 -0.460 0.000 2.893 100 T HA 0.745 5.095 4.350 -0.000 0.000 0.291 100 T C -0.688 173.690 174.700 -0.537 0.000 1.028 100 T CA -0.606 61.301 62.100 -0.321 0.000 0.995 100 T CB 0.792 69.626 68.868 -0.057 0.000 1.051 100 T HN 0.391 nan 8.240 nan 0.000 0.470 101 Y N 0.000 120.306 120.300 0.010 0.000 2.660 101 Y HA 0.000 4.550 4.550 -0.001 0.000 0.201 101 Y CA 0.000 58.079 58.100 -0.036 0.000 1.940 101 Y CB 0.000 38.380 38.460 -0.133 0.000 1.050 101 Y HN 0.000 nan 8.280 nan 0.000 0.758