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 2hyi_1_B DATA FIRST_RESID 64 DATA SEQUENCE PGPQRSVEGW ILFVTGVHEE ATEEDIHDKF AEYGEIKNIH LNLDRRTGYL DATA SEQUENCE KGYTLVEYET YKEAQAAMEG LNGQDLMGQP ISVDWCFVRG P 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 64 P HA 0.000 nan 4.420 nan 0.000 0.216 64 P C 0.000 177.310 177.300 0.016 0.000 1.155 64 P CA 0.000 63.113 63.100 0.022 0.000 0.800 64 P CB 0.000 31.720 31.700 0.034 0.000 0.726 65 G N 3.419 112.210 108.800 -0.014 0.000 2.606 65 G HA2 0.498 4.458 3.960 0.000 0.000 0.252 65 G HA3 0.498 4.458 3.960 0.000 0.000 0.252 65 G C -2.424 172.414 174.900 -0.102 0.000 1.206 65 G CA -0.884 44.179 45.100 -0.062 0.000 0.861 65 G HN 0.360 nan 8.290 nan 0.000 0.561 66 P HA 0.139 nan 4.420 nan 0.000 0.276 66 P C -0.868 176.442 177.300 0.017 0.000 1.230 66 P CA -0.186 62.704 63.100 -0.350 0.000 0.776 66 P CB 1.550 32.442 31.700 -1.347 0.000 0.888 67 Q N 2.773 122.631 119.800 0.097 0.000 2.325 67 Q HA 0.283 4.624 4.340 0.000 0.000 0.262 67 Q C -0.208 175.703 176.000 -0.149 0.000 0.968 67 Q CA -0.644 55.167 55.803 0.014 0.000 0.877 67 Q CB 0.894 29.653 28.738 0.035 0.000 1.253 67 Q HN 0.309 nan 8.270 nan 0.000 0.448 68 R N 2.625 122.740 120.500 -0.643 0.000 2.543 68 R HA 0.349 4.689 4.340 0.000 0.000 0.277 68 R C -0.489 175.468 176.300 -0.570 0.000 1.074 68 R CA 0.058 55.462 56.100 -1.161 0.000 1.076 68 R CB 0.588 29.923 30.300 -1.608 0.000 0.993 68 R HN 0.785 nan 8.270 nan 0.000 0.459 69 S N 1.715 117.146 115.700 -0.447 0.000 2.671 69 S HA 0.032 4.502 4.470 0.000 0.000 0.272 69 S C 1.198 175.627 174.600 -0.285 0.000 1.174 69 S CA -0.571 57.428 58.200 -0.335 0.000 1.004 69 S CB 1.444 64.522 63.200 -0.202 0.000 1.077 69 S HN 0.603 nan 8.310 nan 0.000 0.553 70 V N 0.753 120.535 119.914 -0.219 0.000 2.324 70 V HA -0.169 3.951 4.120 0.000 0.000 0.250 70 V C 1.345 177.366 176.094 -0.121 0.000 1.060 70 V CA 2.143 64.348 62.300 -0.158 0.000 1.042 70 V CB -0.442 31.309 31.823 -0.120 0.000 0.650 70 V HN 0.844 nan 8.190 nan 0.000 0.450 71 E N -1.429 118.713 120.200 -0.095 0.000 2.562 71 E HA 0.397 4.747 4.350 0.000 0.000 0.214 71 E C 0.519 177.106 176.600 -0.023 0.000 0.979 71 E CA 0.461 56.833 56.400 -0.047 0.000 1.002 71 E CB 1.235 30.928 29.700 -0.011 0.000 1.048 71 E HN 0.675 nan 8.360 nan 0.000 0.488 72 G N 0.433 109.190 108.800 -0.072 0.000 2.427 72 G HA2 0.285 4.245 3.960 0.000 0.000 0.306 72 G HA3 0.285 4.245 3.960 0.000 0.000 0.306 72 G C -2.101 172.746 174.900 -0.087 0.000 1.280 72 G CA -1.082 44.021 45.100 0.005 0.000 0.837 72 G HN 0.023 nan 8.290 nan 0.000 0.482 73 W N 0.593 122.046 121.300 0.256 0.000 2.391 73 W HA 0.690 5.350 4.660 0.000 0.000 0.311 73 W C -0.077 176.666 176.519 0.372 0.000 1.087 73 W CA -0.663 56.896 57.345 0.355 0.000 1.209 73 W CB 1.320 31.061 29.460 0.469 0.000 1.273 73 W HN 0.141 nan 8.180 nan 0.000 0.482 74 I N 4.642 125.553 120.570 0.567 0.000 2.437 74 I HA 0.426 4.596 4.170 0.000 0.000 0.298 74 I C -0.148 176.220 176.117 0.418 0.000 0.984 74 I CA -1.227 60.327 61.300 0.423 0.000 1.214 74 I CB 0.914 39.163 38.000 0.416 0.000 1.365 74 I HN 0.275 nan 8.210 nan 0.000 0.469 75 L N 5.061 126.435 121.223 0.252 0.000 2.346 75 L HA 0.467 4.807 4.340 0.000 0.000 0.274 75 L C -0.845 176.115 176.870 0.152 0.000 1.007 75 L CA -0.693 54.247 54.840 0.166 0.000 0.818 75 L CB 2.271 44.392 42.059 0.104 0.000 1.284 75 L HN 0.342 nan 8.230 nan 0.000 0.424 76 F N 2.879 122.810 119.950 -0.032 0.000 2.427 76 F HA 0.625 5.152 4.527 0.000 0.000 0.346 76 F C -0.534 175.264 175.800 -0.002 0.000 1.120 76 F CA -0.638 57.336 58.000 -0.044 0.000 1.033 76 F CB 1.447 40.389 39.000 -0.096 0.000 1.126 76 F HN -0.010 nan 8.300 nan 0.000 0.462 77 V N 5.166 124.798 119.914 -0.469 0.000 2.540 77 V HA 0.503 4.623 4.120 0.000 0.000 0.302 77 V C -0.159 175.696 176.094 -0.398 0.000 1.035 77 V CA -0.596 61.535 62.300 -0.281 0.000 0.873 77 V CB 1.710 33.473 31.823 -0.100 0.000 0.992 77 V HN 0.864 nan 8.190 nan 0.000 0.428 78 T N 2.314 116.737 114.554 -0.219 0.000 2.942 78 T HA 0.646 4.996 4.350 0.000 0.000 0.289 78 T C 0.861 175.533 174.700 -0.047 0.000 1.044 78 T CA 0.711 62.728 62.100 -0.137 0.000 1.023 78 T CB 1.414 70.242 68.868 -0.066 0.000 1.123 78 T HN 1.766 nan 8.240 nan 0.000 0.512 79 G N 1.023 109.809 108.800 -0.023 0.000 2.148 79 G HA2 -0.208 3.752 3.960 0.000 0.000 0.254 79 G HA3 -0.208 3.752 3.960 0.000 0.000 0.254 79 G C 0.172 175.067 174.900 -0.009 0.000 0.981 79 G CA 0.140 45.232 45.100 -0.014 0.000 0.670 79 G HN 1.044 nan 8.290 nan 0.000 0.528 80 V N 2.469 122.376 119.914 -0.012 0.000 2.599 80 V HA 0.124 4.244 4.120 0.000 0.000 0.300 80 V C 1.424 177.532 176.094 0.022 0.000 1.034 80 V CA -0.514 61.794 62.300 0.014 0.000 1.115 80 V CB 0.818 32.631 31.823 -0.017 0.000 0.934 80 V HN 0.451 nan 8.190 nan 0.000 0.485 81 H N 4.236 123.289 119.070 -0.029 0.000 3.064 81 H HA -0.053 4.503 4.556 0.000 0.000 0.329 81 H C 1.310 176.604 175.328 -0.057 0.000 1.020 81 H CA 0.926 56.948 56.048 -0.043 0.000 1.402 81 H CB 0.657 30.396 29.762 -0.038 0.000 1.379 81 H HN 0.905 nan 8.280 nan 0.000 0.594 82 E N 3.312 123.420 120.200 -0.153 0.000 2.267 82 E HA -0.182 4.168 4.350 0.000 0.000 0.197 82 E C 0.394 177.046 176.600 0.086 0.000 0.998 82 E CA 1.261 57.618 56.400 -0.073 0.000 0.830 82 E CB 0.236 29.773 29.700 -0.272 0.000 0.751 82 E HN 0.749 nan 8.360 nan 0.000 0.491 83 E N -0.302 120.105 120.200 0.346 0.000 2.501 83 E HA 0.223 4.573 4.350 0.000 0.000 0.201 83 E C -0.163 176.485 176.600 0.080 0.000 1.016 83 E CA -0.247 56.251 56.400 0.163 0.000 0.920 83 E CB 0.998 30.744 29.700 0.078 0.000 1.023 83 E HN 0.204 nan 8.360 nan 0.000 0.474 84 A N 1.569 124.447 122.820 0.097 0.000 2.386 84 A HA 0.321 4.641 4.320 0.000 0.000 0.246 84 A C 0.671 178.273 177.584 0.029 0.000 1.089 84 A CA 0.066 52.120 52.037 0.029 0.000 0.790 84 A CB 0.276 19.308 19.000 0.053 0.000 1.042 84 A HN 0.165 nan 8.150 nan 0.000 0.497 85 T N -2.207 112.358 114.554 0.018 0.000 2.888 85 T HA 0.470 4.820 4.350 0.000 0.000 0.288 85 T C 0.672 175.385 174.700 0.021 0.000 1.063 85 T CA -0.075 62.035 62.100 0.016 0.000 1.010 85 T CB 1.333 70.208 68.868 0.011 0.000 1.214 85 T HN 0.621 nan 8.240 nan 0.000 0.533 86 E N -0.048 120.161 120.200 0.015 0.000 2.160 86 E HA -0.198 4.152 4.350 0.000 0.000 0.195 86 E C 1.868 178.509 176.600 0.069 0.000 0.991 86 E CA 1.359 57.776 56.400 0.030 0.000 0.810 86 E CB 0.017 29.726 29.700 0.015 0.000 0.742 86 E HN 0.803 nan 8.360 nan 0.000 0.466 87 E N 0.467 120.694 120.200 0.045 0.000 2.085 87 E HA -0.240 4.110 4.350 0.000 0.000 0.194 87 E C 1.407 178.065 176.600 0.097 0.000 0.994 87 E CA 1.479 57.911 56.400 0.053 0.000 0.801 87 E CB 0.050 29.758 29.700 0.014 0.000 0.743 87 E HN 0.287 nan 8.360 nan 0.000 0.453 88 D N 0.703 121.146 120.400 0.072 0.000 2.117 88 D HA -0.171 4.469 4.640 0.000 0.000 0.197 88 D C 2.081 178.462 176.300 0.136 0.000 0.987 88 D CA 0.867 54.915 54.000 0.079 0.000 0.829 88 D CB -0.092 40.735 40.800 0.044 0.000 0.961 88 D HN 0.276 nan 8.370 nan 0.000 0.460 89 I N 1.077 121.733 120.570 0.142 0.000 2.179 89 I HA -0.226 3.945 4.170 0.000 0.000 0.242 89 I C 2.405 178.684 176.117 0.271 0.000 1.088 89 I CA 1.193 62.613 61.300 0.200 0.000 1.357 89 I CB -1.408 36.620 38.000 0.046 0.000 1.051 89 I HN 0.170 nan 8.210 nan 0.000 0.409 90 H N 1.401 120.540 119.070 0.115 0.000 2.352 90 H HA -0.182 4.375 4.556 0.000 0.000 0.299 90 H C 1.612 177.024 175.328 0.141 0.000 1.097 90 H CA 1.823 57.940 56.048 0.115 0.000 1.311 90 H CB 0.142 29.937 29.762 0.054 0.000 1.377 90 H HN 0.282 nan 8.280 nan 0.000 0.504 91 D N 0.291 120.850 120.400 0.265 0.000 2.178 91 D HA -0.107 4.534 4.640 0.000 0.000 0.201 91 D C 2.262 178.632 176.300 0.118 0.000 0.980 91 D CA 0.901 55.007 54.000 0.176 0.000 0.842 91 D CB 0.053 40.921 40.800 0.114 0.000 0.948 91 D HN 0.215 nan 8.370 nan 0.000 0.472 92 K N -0.478 120.012 120.400 0.150 0.000 2.044 92 K HA 0.019 4.339 4.320 0.000 0.000 0.204 92 K C 1.696 178.318 176.600 0.036 0.000 1.049 92 K CA 0.680 57.011 56.287 0.073 0.000 0.945 92 K CB -0.251 32.297 32.500 0.079 0.000 0.724 92 K HN 0.051 nan 8.250 nan 0.000 0.440 93 F N -0.097 119.911 119.950 0.097 0.000 2.664 93 F HA 0.209 4.736 4.527 0.000 0.000 0.296 93 F C 1.899 177.799 175.800 0.167 0.000 1.125 93 F CA 0.464 58.582 58.000 0.198 0.000 1.444 93 F CB -0.351 38.717 39.000 0.114 0.000 1.114 93 F HN -0.005 nan 8.300 nan 0.000 0.576 94 A N -0.012 122.872 122.820 0.108 0.000 2.024 94 A HA -0.242 4.078 4.320 0.000 0.000 0.220 94 A C 2.201 179.798 177.584 0.023 0.000 1.164 94 A CA 1.802 53.842 52.037 0.005 0.000 0.643 94 A CB -0.768 18.213 19.000 -0.031 0.000 0.806 94 A HN 0.459 nan 8.150 nan 0.000 0.451 95 E N -0.977 119.162 120.200 -0.102 0.000 2.085 95 E HA -0.223 4.127 4.350 0.000 0.000 0.194 95 E C 1.137 177.486 176.600 -0.417 0.000 0.994 95 E CA 1.464 57.656 56.400 -0.346 0.000 0.801 95 E CB -0.241 29.070 29.700 -0.648 0.000 0.743 95 E HN 0.796 nan 8.360 nan 0.000 0.453 96 Y N -0.378 119.918 120.300 -0.006 0.000 2.529 96 Y HA 0.312 4.862 4.550 0.000 0.000 0.290 96 Y C 0.874 176.723 175.900 -0.085 0.000 1.177 96 Y CA 0.260 58.304 58.100 -0.094 0.000 1.305 96 Y CB 0.833 39.161 38.460 -0.221 0.000 1.047 96 Y HN 0.141 nan 8.280 nan 0.000 0.522 97 G N 0.026 108.939 108.800 0.188 0.000 2.352 97 G HA2 -0.031 3.929 3.960 0.000 0.000 0.302 97 G HA3 -0.031 3.929 3.960 0.000 0.000 0.302 97 G C -1.673 173.432 174.900 0.341 0.000 1.370 97 G CA -1.223 44.023 45.100 0.243 0.000 0.918 97 G HN -0.004 nan 8.290 nan 0.000 0.610 98 E N 0.146 120.505 120.200 0.265 0.000 2.220 98 E HA 0.278 4.628 4.350 0.000 0.000 0.272 98 E C 0.426 177.119 176.600 0.155 0.000 1.099 98 E CA -0.320 56.191 56.400 0.185 0.000 0.907 98 E CB 0.136 29.926 29.700 0.149 0.000 1.022 98 E HN 0.338 nan 8.360 nan 0.000 0.428 99 I N 5.832 126.406 120.570 0.007 0.000 2.517 99 I HA -0.045 4.126 4.170 0.000 0.000 0.285 99 I C 1.317 177.398 176.117 -0.059 0.000 1.106 99 I CA -0.007 61.174 61.300 -0.198 0.000 1.402 99 I CB 0.698 38.519 38.000 -0.298 0.000 1.399 99 I HN 0.440 nan 8.210 nan 0.000 0.535 100 K N 3.688 124.045 120.400 -0.072 0.000 2.356 100 K HA 0.218 4.538 4.320 0.000 0.000 0.195 100 K C 0.094 176.699 176.600 0.008 0.000 1.037 100 K CA 0.337 56.629 56.287 0.008 0.000 1.014 100 K CB -0.099 32.428 32.500 0.044 0.000 0.815 100 K HN 0.577 nan 8.250 nan 0.000 0.507 101 N N -0.305 118.376 118.700 -0.032 0.000 3.171 101 N HA 0.324 5.064 4.740 0.000 0.000 0.239 101 N C -1.862 173.638 175.510 -0.016 0.000 1.275 101 N CA -0.437 52.621 53.050 0.014 0.000 0.920 101 N CB 1.292 39.802 38.487 0.038 0.000 1.554 101 N HN -0.157 nan 8.380 nan 0.000 0.504 102 I N 1.415 122.022 120.570 0.063 0.000 2.644 102 I HA 0.252 4.422 4.170 0.000 0.000 0.291 102 I C -1.021 175.208 176.117 0.186 0.000 1.180 102 I CA -0.538 60.786 61.300 0.039 0.000 1.040 102 I CB 2.350 40.337 38.000 -0.021 0.000 1.255 102 I HN 0.384 nan 8.210 nan 0.000 0.422 103 H N 6.614 125.668 119.070 -0.027 0.000 2.589 103 H HA 0.504 5.060 4.556 0.000 0.000 0.335 103 H C -1.096 174.207 175.328 -0.041 0.000 1.019 103 H CA -0.682 55.368 56.048 0.003 0.000 1.213 103 H CB 2.564 32.370 29.762 0.073 0.000 1.472 103 H HN 0.310 nan 8.280 nan 0.000 0.508 104 L N 4.860 126.062 121.223 -0.035 0.000 2.408 104 L HA 0.208 4.548 4.340 0.000 0.000 0.257 104 L C -0.579 176.199 176.870 -0.153 0.000 1.053 104 L CA -0.746 54.027 54.840 -0.112 0.000 0.922 104 L CB 0.382 42.391 42.059 -0.082 0.000 1.261 104 L HN 0.583 nan 8.230 nan 0.000 0.458 105 N N 3.744 122.302 118.700 -0.236 0.000 2.520 105 N HA 0.356 5.096 4.740 0.000 0.000 0.273 105 N C -0.403 174.998 175.510 -0.181 0.000 1.155 105 N CA -0.121 52.817 53.050 -0.187 0.000 0.967 105 N CB 1.579 39.993 38.487 -0.121 0.000 1.092 105 N HN 0.396 nan 8.380 nan 0.000 0.457 106 L N 0.607 121.778 121.223 -0.088 0.000 2.334 106 L HA 0.215 4.555 4.340 0.000 0.000 0.277 106 L C 0.926 177.783 176.870 -0.021 0.000 1.075 106 L CA -0.821 53.989 54.840 -0.050 0.000 0.804 106 L CB 0.756 42.793 42.059 -0.037 0.000 1.174 106 L HN 0.415 nan 8.230 nan 0.000 0.438 107 D N 3.072 123.474 120.400 0.004 0.000 2.382 107 D HA -0.041 4.599 4.640 0.000 0.000 0.259 107 D C 1.048 177.357 176.300 0.014 0.000 1.224 107 D CA -0.191 53.826 54.000 0.028 0.000 0.894 107 D CB 0.930 41.763 40.800 0.055 0.000 1.127 107 D HN 0.408 nan 8.370 nan 0.000 0.487 108 R N 3.535 124.047 120.500 0.019 0.000 2.185 108 R HA -0.200 4.140 4.340 0.000 0.000 0.247 108 R C 1.999 178.297 176.300 -0.003 0.000 1.159 108 R CA 1.359 57.464 56.100 0.008 0.000 0.988 108 R CB -0.376 29.935 30.300 0.019 0.000 0.871 108 R HN 0.662 nan 8.270 nan 0.000 0.458 109 R N -0.247 120.255 120.500 0.003 0.000 2.087 109 R HA 0.013 4.354 4.340 0.000 0.000 0.213 109 R C 2.021 178.306 176.300 -0.025 0.000 1.137 109 R CA 1.378 57.475 56.100 -0.005 0.000 1.022 109 R CB -0.860 29.446 30.300 0.009 0.000 0.920 109 R HN 0.111 nan 8.270 nan 0.000 0.451 110 T N -2.991 111.555 114.554 -0.014 0.000 3.055 110 T HA 0.197 4.547 4.350 0.000 0.000 0.265 110 T C 1.619 176.193 174.700 -0.211 0.000 1.111 110 T CA 0.614 62.685 62.100 -0.048 0.000 1.118 110 T CB 0.063 68.988 68.868 0.095 0.000 0.909 110 T HN 0.614 nan 8.240 nan 0.000 0.501 111 G N 0.189 108.901 108.800 -0.148 0.000 2.212 111 G HA2 -0.261 3.699 3.960 0.000 0.000 0.266 111 G HA3 -0.261 3.699 3.960 0.000 0.000 0.266 111 G C -0.074 174.706 174.900 -0.200 0.000 0.978 111 G CA 0.400 45.378 45.100 -0.204 0.000 0.632 111 G HN 0.607 nan 8.290 nan 0.000 0.537 112 Y N -0.128 120.164 120.300 -0.014 0.000 2.392 112 Y HA 0.676 5.227 4.550 0.001 0.000 0.323 112 Y C 1.393 177.272 175.900 -0.034 0.000 1.291 112 Y CA -1.316 56.775 58.100 -0.015 0.000 1.345 112 Y CB 0.483 38.938 38.460 -0.008 0.000 1.320 112 Y HN 0.098 nan 8.280 nan 0.000 0.518 113 L N 2.058 123.375 121.223 0.157 0.000 2.453 113 L HA 0.079 4.419 4.340 0.000 0.000 0.272 113 L C 0.155 177.011 176.870 -0.023 0.000 1.182 113 L CA -0.281 54.567 54.840 0.013 0.000 0.858 113 L CB 0.265 42.314 42.059 -0.017 0.000 1.120 113 L HN 0.442 nan 8.230 nan 0.000 0.474 114 K N 1.751 122.089 120.400 -0.103 0.000 2.270 114 K HA 0.140 4.460 4.320 0.000 0.000 0.276 114 K C 1.082 177.597 176.600 -0.143 0.000 1.023 114 K CA 0.141 56.383 56.287 -0.076 0.000 0.955 114 K CB 1.345 33.797 32.500 -0.079 0.000 0.975 114 K HN 0.600 nan 8.250 nan 0.000 0.471 115 G N 3.097 111.882 108.800 -0.025 0.000 2.736 115 G HA2 -0.134 3.826 3.960 0.000 0.000 0.206 115 G HA3 -0.134 3.826 3.960 0.000 0.000 0.206 115 G C -0.269 174.613 174.900 -0.031 0.000 1.158 115 G CA 1.105 46.189 45.100 -0.027 0.000 0.801 115 G HN 0.660 nan 8.290 nan 0.000 0.528 116 Y N -2.283 117.961 120.300 -0.093 0.000 2.602 116 Y HA 0.812 5.362 4.550 0.000 0.000 0.342 116 Y C -0.361 175.423 175.900 -0.194 0.000 1.029 116 Y CA -1.517 56.441 58.100 -0.236 0.000 1.080 116 Y CB 1.407 39.655 38.460 -0.353 0.000 1.284 116 Y HN -0.053 nan 8.280 nan 0.000 0.485 117 T N 2.795 117.269 114.554 -0.134 0.000 2.894 117 T HA 0.602 4.952 4.350 0.000 0.000 0.309 117 T C -2.098 172.563 174.700 -0.064 0.000 1.208 117 T CA -0.806 61.237 62.100 -0.095 0.000 1.016 117 T CB 0.981 69.755 68.868 -0.156 0.000 1.192 117 T HN 0.698 nan 8.240 nan 0.000 0.491 118 L N 3.987 125.228 121.223 0.030 0.000 2.356 118 L HA 0.696 5.036 4.340 0.000 0.000 0.277 118 L C -0.687 176.132 176.870 -0.085 0.000 0.996 118 L CA -0.933 53.933 54.840 0.043 0.000 0.822 118 L CB 1.560 43.705 42.059 0.143 0.000 1.256 118 L HN 0.448 nan 8.230 nan 0.000 0.413 119 V N 2.304 122.117 119.914 -0.169 0.000 2.604 119 V HA 0.450 4.571 4.120 0.000 0.000 0.305 119 V C -0.135 175.862 176.094 -0.162 0.000 1.043 119 V CA -0.707 61.416 62.300 -0.296 0.000 0.888 119 V CB 2.652 34.079 31.823 -0.659 0.000 0.995 119 V HN 0.767 nan 8.190 nan 0.000 0.429 120 E N 2.752 122.834 120.200 -0.196 0.000 2.199 120 E HA 0.604 4.954 4.350 0.000 0.000 0.269 120 E C -1.940 174.552 176.600 -0.179 0.000 0.899 120 E CA -0.505 55.865 56.400 -0.051 0.000 0.772 120 E CB 1.806 31.520 29.700 0.023 0.000 1.155 120 E HN 0.635 nan 8.360 nan 0.000 0.408 121 Y N 1.233 121.658 120.300 0.208 0.000 2.570 121 Y HA 0.168 4.718 4.550 0.000 0.000 0.345 121 Y C 1.179 177.241 175.900 0.269 0.000 1.014 121 Y CA -0.694 57.531 58.100 0.209 0.000 1.063 121 Y CB 1.765 40.349 38.460 0.206 0.000 1.272 121 Y HN 0.625 nan 8.280 nan 0.000 0.477 122 E N 0.172 120.611 120.200 0.399 0.000 2.072 122 E HA -0.068 4.282 4.350 0.000 0.000 0.190 122 E C 0.176 177.045 176.600 0.448 0.000 0.982 122 E CA 1.078 57.677 56.400 0.331 0.000 0.803 122 E CB 0.250 30.088 29.700 0.231 0.000 0.755 122 E HN 0.707 nan 8.360 nan 0.000 0.453 123 T N -2.658 112.136 114.554 0.399 0.000 2.929 123 T HA 0.090 4.440 4.350 0.000 0.000 0.284 123 T C 0.535 175.319 174.700 0.141 0.000 1.014 123 T CA -0.784 61.508 62.100 0.320 0.000 1.051 123 T CB 1.256 70.221 68.868 0.162 0.000 1.028 123 T HN 0.125 nan 8.240 nan 0.000 0.485 124 Y N 2.623 122.726 120.300 -0.329 0.000 2.200 124 Y HA -0.051 4.499 4.550 0.000 0.000 0.290 124 Y C 2.495 178.206 175.900 -0.314 0.000 1.137 124 Y CA 2.029 59.598 58.100 -0.885 0.000 1.163 124 Y CB -0.282 37.526 38.460 -1.087 0.000 0.988 124 Y HN 0.855 nan 8.280 nan 0.000 0.518 125 K N 0.261 120.541 120.400 -0.199 0.000 2.009 125 K HA -0.249 4.071 4.320 0.000 0.000 0.210 125 K C 1.780 178.216 176.600 -0.272 0.000 1.049 125 K CA 2.224 58.390 56.287 -0.202 0.000 0.929 125 K CB -0.613 31.859 32.500 -0.047 0.000 0.714 125 K HN 0.437 nan 8.250 nan 0.000 0.440 126 E N 0.744 120.811 120.200 -0.223 0.000 2.038 126 E HA -0.218 4.132 4.350 0.000 0.000 0.195 126 E C 2.240 178.438 176.600 -0.669 0.000 1.000 126 E CA 1.393 57.571 56.400 -0.370 0.000 0.803 126 E CB -0.288 29.243 29.700 -0.281 0.000 0.750 126 E HN 0.554 nan 8.360 nan 0.000 0.448 127 A N 1.171 123.693 122.820 -0.497 0.000 1.902 127 A HA -0.300 4.020 4.320 0.000 0.000 0.217 127 A C 2.146 179.416 177.584 -0.523 0.000 1.181 127 A CA 1.860 53.682 52.037 -0.359 0.000 0.623 127 A CB -0.598 18.505 19.000 0.171 0.000 0.818 127 A HN 0.264 nan 8.150 nan 0.000 0.443 128 Q N -0.616 118.860 119.800 -0.541 0.000 2.050 128 Q HA -0.118 4.223 4.340 0.000 0.000 0.202 128 Q C 2.194 177.929 176.000 -0.442 0.000 0.980 128 Q CA 1.669 57.157 55.803 -0.524 0.000 0.840 128 Q CB -0.368 28.054 28.738 -0.527 0.000 0.898 128 Q HN 0.593 nan 8.270 nan 0.000 0.424 129 A N 0.613 123.197 122.820 -0.394 0.000 1.933 129 A HA -0.127 4.193 4.320 0.000 0.000 0.218 129 A C 2.233 179.425 177.584 -0.654 0.000 1.175 129 A CA 1.692 53.526 52.037 -0.340 0.000 0.628 129 A CB -0.893 18.016 19.000 -0.152 0.000 0.814 129 A HN 0.566 nan 8.150 nan 0.000 0.444 130 A N -0.852 121.509 122.820 -0.766 0.000 1.930 130 A HA -0.037 4.283 4.320 0.000 0.000 0.217 130 A C 2.231 179.358 177.584 -0.761 0.000 1.175 130 A CA 1.666 53.058 52.037 -1.075 0.000 0.627 130 A CB -0.483 18.251 19.000 -0.443 0.000 0.815 130 A HN 0.605 nan 8.150 nan 0.000 0.443 131 M N -0.319 118.956 119.600 -0.542 0.000 2.059 131 M HA -0.198 4.283 4.480 0.000 0.000 0.259 131 M C 1.996 178.068 176.300 -0.380 0.000 1.072 131 M CA 2.221 57.258 55.300 -0.439 0.000 1.117 131 M CB -0.286 31.982 32.600 -0.553 0.000 1.320 131 M HN 0.526 nan 8.290 nan 0.000 0.408 132 E N -0.458 119.526 120.200 -0.359 0.000 2.077 132 E HA -0.151 4.199 4.350 0.000 0.000 0.193 132 E C 1.882 178.319 176.600 -0.271 0.000 0.989 132 E CA 1.179 57.426 56.400 -0.255 0.000 0.800 132 E CB -0.411 29.173 29.700 -0.194 0.000 0.746 132 E HN 0.747 nan 8.360 nan 0.000 0.452 133 G N 0.540 109.088 108.800 -0.421 0.000 2.443 133 G HA2 -0.157 3.803 3.960 0.000 0.000 0.219 133 G HA3 -0.157 3.803 3.960 0.000 0.000 0.219 133 G C 1.417 176.126 174.900 -0.319 0.000 1.131 133 G CA 0.401 45.277 45.100 -0.372 0.000 0.775 133 G HN 0.097 nan 8.290 nan 0.000 0.547 134 L N -0.547 120.416 121.223 -0.434 0.000 2.701 134 L HA 0.247 4.587 4.340 0.000 0.000 0.238 134 L C 0.630 177.371 176.870 -0.216 0.000 1.106 134 L CA -0.470 54.169 54.840 -0.335 0.000 0.898 134 L CB 0.096 41.817 42.059 -0.563 0.000 1.188 134 L HN 0.033 nan 8.230 nan 0.000 0.508 135 N N 1.082 119.663 118.700 -0.198 0.000 2.447 135 N HA 0.163 4.903 4.740 0.000 0.000 0.263 135 N C 1.218 176.675 175.510 -0.089 0.000 1.226 135 N CA 1.470 54.445 53.050 -0.125 0.000 0.906 135 N CB 0.819 39.230 38.487 -0.126 0.000 1.060 135 N HN 0.303 nan 8.380 nan 0.000 0.468 136 G N 1.737 110.502 108.800 -0.059 0.000 2.267 136 G HA2 -0.295 3.665 3.960 0.000 0.000 0.257 136 G HA3 -0.295 3.665 3.960 0.000 0.000 0.257 136 G C 0.256 175.132 174.900 -0.040 0.000 0.998 136 G CA 0.367 45.442 45.100 -0.042 0.000 0.620 136 G HN 0.658 nan 8.290 nan 0.000 0.529 137 Q N 0.739 120.506 119.800 -0.056 0.000 2.700 137 Q HA 0.377 4.717 4.340 0.000 0.000 0.232 137 Q C -0.012 175.972 176.000 -0.028 0.000 1.110 137 Q CA 0.422 56.196 55.803 -0.048 0.000 1.026 137 Q CB 0.199 28.895 28.738 -0.071 0.000 1.311 137 Q HN 0.544 nan 8.270 nan 0.000 0.583 138 D N -0.265 120.123 120.400 -0.020 0.000 2.168 138 D HA 0.451 5.092 4.640 0.000 0.000 0.246 138 D C -1.424 174.879 176.300 0.004 0.000 1.050 138 D CA -0.509 53.489 54.000 -0.004 0.000 0.857 138 D CB 0.660 41.458 40.800 -0.003 0.000 1.169 138 D HN 0.144 nan 8.370 nan 0.000 0.453 139 L N 4.845 126.082 121.223 0.023 0.000 2.446 139 L HA 0.444 4.785 4.340 0.000 0.000 0.268 139 L C -0.645 176.251 176.870 0.042 0.000 0.975 139 L CA -0.308 54.553 54.840 0.034 0.000 0.848 139 L CB 0.872 42.967 42.059 0.060 0.000 1.225 139 L HN 0.743 nan 8.230 nan 0.000 0.410 140 M N 4.886 124.487 119.600 0.003 0.000 2.360 140 M HA -0.189 4.291 4.480 0.000 0.000 0.202 140 M C 1.050 177.376 176.300 0.043 0.000 0.390 140 M CA 1.197 56.474 55.300 -0.037 0.000 0.470 140 M CB -1.692 30.799 32.600 -0.182 0.000 1.637 140 M HN 1.137 nan 8.290 nan 0.000 0.885 141 G N 0.695 109.515 108.800 0.034 0.000 2.249 141 G HA2 -0.265 3.695 3.960 0.000 0.000 0.273 141 G HA3 -0.265 3.695 3.960 0.000 0.000 0.273 141 G C -0.352 174.583 174.900 0.058 0.000 1.036 141 G CA 0.847 45.971 45.100 0.041 0.000 0.824 141 G HN 0.704 nan 8.290 nan 0.000 0.504 142 Q N -0.394 119.441 119.800 0.059 0.000 2.281 142 Q HA 0.453 4.793 4.340 0.000 0.000 0.263 142 Q C -2.856 173.161 176.000 0.028 0.000 0.989 142 Q CA -1.970 53.859 55.803 0.043 0.000 0.852 142 Q CB 3.026 31.800 28.738 0.061 0.000 1.337 142 Q HN 0.196 nan 8.270 nan 0.000 0.418 143 P HA 0.189 nan 4.420 nan 0.000 0.276 143 P C -0.680 176.622 177.300 0.004 0.000 1.230 143 P CA -0.047 63.055 63.100 0.003 0.000 0.776 143 P CB 0.695 32.392 31.700 -0.004 0.000 0.888 144 I N -0.773 119.799 120.570 0.003 0.000 2.562 144 I HA 0.556 4.726 4.170 0.000 0.000 0.301 144 I C -0.444 175.670 176.117 -0.005 0.000 1.003 144 I CA -0.870 60.435 61.300 0.008 0.000 1.127 144 I CB 2.110 40.135 38.000 0.041 0.000 1.304 144 I HN 0.076 nan 8.210 nan 0.000 0.446 145 S N 4.145 119.841 115.700 -0.007 0.000 2.475 145 S HA 0.675 5.145 4.470 0.000 0.000 0.298 145 S C -0.361 174.233 174.600 -0.010 0.000 1.119 145 S CA -0.646 57.547 58.200 -0.012 0.000 1.085 145 S CB 1.912 65.112 63.200 -0.000 0.000 1.028 145 S HN 0.482 nan 8.310 nan 0.000 0.489 146 V N 3.487 123.385 119.914 -0.027 0.000 2.483 146 V HA 0.539 4.659 4.120 0.000 0.000 0.297 146 V C -0.605 175.434 176.094 -0.092 0.000 1.027 146 V CA -0.616 61.667 62.300 -0.028 0.000 0.855 146 V CB 1.690 33.497 31.823 -0.027 0.000 0.995 146 V HN 0.838 nan 8.190 nan 0.000 0.424 147 D N 1.694 122.060 120.400 -0.058 0.000 2.592 147 D HA 0.388 5.028 4.640 0.000 0.000 0.263 147 D C -0.905 175.345 176.300 -0.084 0.000 1.132 147 D CA -0.463 53.477 54.000 -0.100 0.000 0.996 147 D CB 2.050 42.882 40.800 0.053 0.000 1.442 147 D HN 0.387 nan 8.370 nan 0.000 0.486 148 W N 0.243 121.609 121.300 0.110 0.000 2.150 148 W HA 0.168 4.828 4.660 0.000 0.000 0.341 148 W C 1.651 178.202 176.519 0.054 0.000 1.276 148 W CA -0.554 56.871 57.345 0.133 0.000 1.238 148 W CB 0.534 30.092 29.460 0.164 0.000 1.128 148 W HN 0.347 nan 8.180 nan 0.000 0.581 149 C N 1.718 121.161 119.300 0.238 0.000 2.518 149 C HA 0.286 4.746 4.460 0.000 0.000 0.283 149 C C 0.424 175.092 174.990 -0.535 0.000 1.351 149 C CA 0.025 58.889 59.018 -0.257 0.000 1.745 149 C CB -0.998 26.454 27.740 -0.479 0.000 2.107 149 C HN 0.421 nan 8.230 nan 0.000 0.502 150 F N 1.025 121.077 119.950 0.170 0.000 2.520 150 F HA 0.570 5.097 4.527 0.000 0.000 0.322 150 F C 0.080 175.930 175.800 0.082 0.000 1.103 150 F CA -0.848 57.198 58.000 0.076 0.000 0.926 150 F CB 1.275 40.289 39.000 0.024 0.000 1.154 150 F HN 0.029 nan 8.300 nan 0.000 0.453 151 V N 0.316 120.355 119.914 0.209 0.000 2.881 151 V HA 0.554 4.674 4.120 0.000 0.000 0.316 151 V C 0.870 177.006 176.094 0.071 0.000 1.070 151 V CA -1.082 61.285 62.300 0.111 0.000 0.976 151 V CB 1.896 33.767 31.823 0.080 0.000 1.038 151 V HN 0.831 nan 8.190 nan 0.000 0.446 152 R N 1.789 122.305 120.500 0.027 0.000 2.152 152 R HA 0.240 4.580 4.340 0.000 0.000 0.232 152 R C 0.874 177.175 176.300 0.002 0.000 1.117 152 R CA 1.270 57.371 56.100 0.003 0.000 0.981 152 R CB -0.109 30.183 30.300 -0.013 0.000 0.870 152 R HN 1.039 nan 8.270 nan 0.000 0.451 153 G N 0.292 109.099 108.800 0.012 0.000 2.489 153 G HA2 0.315 4.275 3.960 0.000 0.000 0.305 153 G HA3 0.315 4.275 3.960 0.000 0.000 0.305 153 G C -2.673 172.235 174.900 0.013 0.000 1.311 153 G CA -0.885 44.220 45.100 0.008 0.000 0.813 153 G HN -0.073 nan 8.290 nan 0.000 0.480 154 P HA 0.000 nan 4.420 nan 0.000 0.216 154 P CA 0.000 63.105 63.100 0.009 0.000 0.800 154 P CB 0.000 31.703 31.700 0.004 0.000 0.726