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 1chq_1_E DATA FIRST_RESID 1 DATA SEQUENCE TPQNITDLcA EYHNTQIHTL NDKIFSYTES LAGKDEMAII TFKNGATFQV DATA SEQUENCE EVPGSQHIDS QKKAIERMKD TLRIAYLTEA KVEKLcVWNN KTPHAIAAIS DATA SEQUENCE MAN 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 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.692 174.700 -0.013 0.000 1.109 1 T CA 0.000 62.095 62.100 -0.008 0.000 1.349 1 T CB 0.000 68.868 68.868 0.000 0.000 0.612 2 P HA 0.275 nan 4.420 nan 0.000 0.271 2 P C 0.176 177.470 177.300 -0.011 0.000 1.216 2 P CA -0.298 62.790 63.100 -0.020 0.000 0.771 2 P CB 1.022 32.706 31.700 -0.026 0.000 0.864 3 Q N 1.205 120.997 119.800 -0.013 0.000 2.403 3 Q HA 0.027 4.367 4.340 0.000 0.000 0.203 3 Q C 0.300 176.294 176.000 -0.009 0.000 0.932 3 Q CA 0.541 56.338 55.803 -0.009 0.000 0.945 3 Q CB 0.073 28.805 28.738 -0.010 0.000 1.045 3 Q HN 0.700 nan 8.270 nan 0.000 0.511 4 N N -2.098 116.595 118.700 -0.011 0.000 3.277 4 N HA 0.088 4.828 4.740 0.000 0.000 0.278 4 N C -0.024 175.480 175.510 -0.010 0.000 1.544 4 N CA -0.681 52.363 53.050 -0.011 0.000 0.869 4 N CB 0.030 38.509 38.487 -0.014 0.000 1.584 4 N HN -0.111 nan 8.380 nan 0.000 0.564 5 I N -0.434 120.127 120.570 -0.014 0.000 2.439 5 I HA -0.141 4.029 4.170 0.000 0.000 0.251 5 I C 0.911 177.017 176.117 -0.019 0.000 1.139 5 I CA 1.305 62.596 61.300 -0.016 0.000 1.438 5 I CB -0.176 37.807 38.000 -0.028 0.000 1.085 5 I HN 0.694 nan 8.210 nan 0.000 0.427 6 T N 0.834 115.374 114.554 -0.024 0.000 2.720 6 T HA -0.174 4.176 4.350 0.000 0.000 0.268 6 T C 1.318 176.000 174.700 -0.031 0.000 1.037 6 T CA 1.858 63.941 62.100 -0.028 0.000 1.144 6 T CB -0.276 68.576 68.868 -0.028 0.000 0.864 6 T HN 0.402 nan 8.240 nan 0.000 0.444 7 D N 0.765 121.146 120.400 -0.032 0.000 2.110 7 D HA 0.095 4.735 4.640 0.000 0.000 0.202 7 D C 2.120 178.384 176.300 -0.060 0.000 0.975 7 D CA 0.395 54.368 54.000 -0.046 0.000 0.839 7 D CB -0.627 40.149 40.800 -0.040 0.000 0.996 7 D HN 0.190 nan 8.370 nan 0.000 0.464 8 L N 0.344 121.550 121.223 -0.029 0.000 2.089 8 L HA -0.264 4.076 4.340 0.000 0.000 0.213 8 L C 2.474 179.362 176.870 0.030 0.000 1.079 8 L CA 1.026 55.870 54.840 0.006 0.000 0.758 8 L CB -0.123 41.972 42.059 0.059 0.000 0.891 8 L HN 0.228 nan 8.230 nan 0.000 0.433 9 c N -0.667 117.950 118.600 0.027 0.000 2.462 9 c HA -0.090 4.480 4.570 0.000 0.000 0.278 9 c C 2.979 177.073 174.090 0.006 0.000 1.253 9 c CA 0.795 57.160 56.329 0.060 0.000 1.713 9 c CB -0.795 41.718 42.510 0.005 0.000 2.049 9 c HN 0.616 nan 8.230 nan 0.000 0.477 10 A N -0.543 122.246 122.820 -0.051 0.000 2.234 10 A HA -0.173 4.147 4.320 0.000 0.000 0.216 10 A C 1.896 179.383 177.584 -0.161 0.000 1.167 10 A CA 1.528 53.525 52.037 -0.067 0.000 0.698 10 A CB -0.678 18.288 19.000 -0.057 0.000 0.779 10 A HN 0.818 nan 8.150 nan 0.000 0.475 11 E N -1.806 118.190 120.200 -0.340 0.000 2.427 11 E HA 0.006 4.356 4.350 0.000 0.000 0.196 11 E C -0.469 175.671 176.600 -0.768 0.000 1.028 11 E CA 0.203 56.250 56.400 -0.588 0.000 0.864 11 E CB 0.076 29.312 29.700 -0.772 0.000 0.813 11 E HN 0.775 nan 8.360 nan 0.000 0.514 12 Y N -1.356 118.957 120.300 0.022 0.000 2.654 12 Y HA 0.351 4.901 4.550 -0.000 0.000 0.327 12 Y C 0.343 176.330 175.900 0.145 0.000 1.122 12 Y CA -1.085 57.075 58.100 0.100 0.000 1.227 12 Y CB 0.570 39.170 38.460 0.232 0.000 1.370 12 Y HN -0.097 nan 8.280 nan 0.000 0.528 13 H N 0.510 119.788 119.070 0.347 0.000 2.467 13 H HA 0.290 4.846 4.556 -0.000 0.000 0.331 13 H C 0.002 175.492 175.328 0.269 0.000 1.120 13 H CA -0.774 55.404 56.048 0.218 0.000 1.270 13 H CB 0.870 30.713 29.762 0.135 0.000 1.466 13 H HN 0.704 nan 8.280 nan 0.000 0.504 14 N N -0.767 118.120 118.700 0.311 0.000 2.863 14 N HA -0.201 4.539 4.740 0.000 0.000 0.245 14 N C -0.276 175.387 175.510 0.255 0.000 1.001 14 N CA 0.974 54.150 53.050 0.211 0.000 0.901 14 N CB -0.960 37.629 38.487 0.169 0.000 1.124 14 N HN 0.686 nan 8.380 nan 0.000 0.582 15 T N -1.653 113.074 114.554 0.287 0.000 2.813 15 T HA 0.361 4.711 4.350 0.000 0.000 0.297 15 T C -0.045 174.697 174.700 0.070 0.000 1.036 15 T CA -0.204 61.994 62.100 0.164 0.000 1.044 15 T CB 2.304 71.265 68.868 0.156 0.000 0.993 15 T HN 0.224 nan 8.240 nan 0.000 0.535 16 Q N 0.362 120.165 119.800 0.006 0.000 2.378 16 Q HA 0.359 4.699 4.340 0.000 0.000 0.262 16 Q C -1.537 174.418 176.000 -0.076 0.000 0.978 16 Q CA -0.736 55.040 55.803 -0.046 0.000 0.918 16 Q CB 2.021 30.724 28.738 -0.058 0.000 1.415 16 Q HN 0.638 nan 8.270 nan 0.000 0.409 17 I N 2.231 122.730 120.570 -0.118 0.000 2.764 17 I HA 0.267 4.437 4.170 0.000 0.000 0.294 17 I C -0.547 175.449 176.117 -0.202 0.000 1.045 17 I CA 0.141 61.378 61.300 -0.105 0.000 1.340 17 I CB 1.004 38.956 38.000 -0.079 0.000 1.436 17 I HN 0.741 nan 8.210 nan 0.000 0.567 18 H N 1.765 120.802 119.070 -0.054 0.000 3.181 18 H HA 0.236 4.792 4.556 -0.000 0.000 0.331 18 H C -0.541 174.730 175.328 -0.095 0.000 0.988 18 H CA -0.388 55.638 56.048 -0.036 0.000 1.449 18 H CB 1.358 31.123 29.762 0.004 0.000 1.749 18 H HN 0.450 nan 8.280 nan 0.000 0.501 19 T N 4.690 119.266 114.554 0.036 0.000 2.907 19 T HA 0.098 4.448 4.350 0.000 0.000 0.298 19 T C 0.641 175.305 174.700 -0.059 0.000 1.017 19 T CA -0.399 61.688 62.100 -0.021 0.000 1.118 19 T CB 1.011 69.871 68.868 -0.014 0.000 0.948 19 T HN 0.324 nan 8.240 nan 0.000 0.531 20 L N 1.966 123.114 121.223 -0.125 0.000 2.691 20 L HA 0.323 4.663 4.340 0.000 0.000 0.185 20 L C 0.931 177.748 176.870 -0.088 0.000 1.081 20 L CA 0.534 55.240 54.840 -0.224 0.000 0.865 20 L CB -1.536 40.197 42.059 -0.544 0.000 1.370 20 L HN 0.704 nan 8.230 nan 0.000 0.488 21 N N 1.130 119.809 118.700 -0.035 0.000 2.716 21 N HA -0.216 4.524 4.740 0.000 0.000 0.250 21 N C -0.706 174.844 175.510 0.067 0.000 1.033 21 N CA 0.932 53.994 53.050 0.021 0.000 0.727 21 N CB -0.611 37.883 38.487 0.012 0.000 0.950 21 N HN 0.373 nan 8.380 nan 0.000 0.541 22 D N -0.755 119.723 120.400 0.130 0.000 2.602 22 D HA 0.309 4.949 4.640 0.000 0.000 0.236 22 D C -0.877 175.658 176.300 0.390 0.000 1.209 22 D CA -0.804 53.342 54.000 0.243 0.000 0.831 22 D CB 1.118 42.098 40.800 0.300 0.000 1.478 22 D HN 0.201 nan 8.370 nan 0.000 0.438 23 K N 1.033 121.614 120.400 0.301 0.000 2.126 23 K HA 0.501 4.821 4.320 0.000 0.000 0.257 23 K C 0.127 176.811 176.600 0.140 0.000 1.007 23 K CA -0.665 55.753 56.287 0.219 0.000 0.928 23 K CB 0.968 33.533 32.500 0.109 0.000 1.013 23 K HN 0.356 nan 8.250 nan 0.000 0.473 24 I N 2.682 123.216 120.570 -0.060 0.000 2.598 24 I HA -0.072 4.098 4.170 0.000 0.000 0.284 24 I C 0.821 176.943 176.117 0.009 0.000 1.140 24 I CA -0.118 60.958 61.300 -0.373 0.000 1.420 24 I CB 0.180 38.112 38.000 -0.113 0.000 1.387 24 I HN 0.708 nan 8.210 nan 0.000 0.553 25 F N 5.560 125.413 119.950 -0.161 0.000 2.335 25 F HA 0.058 4.585 4.527 -0.000 0.000 0.296 25 F C 1.170 177.016 175.800 0.078 0.000 1.091 25 F CA 0.479 58.499 58.000 0.033 0.000 1.399 25 F CB 0.343 39.354 39.000 0.018 0.000 1.067 25 F HN 0.450 nan 8.300 nan 0.000 0.520 26 S N -1.335 114.180 115.700 -0.308 0.000 2.564 26 S HA 0.468 4.938 4.470 0.000 0.000 0.274 26 S C -2.019 172.288 174.600 -0.489 0.000 1.124 26 S CA -0.469 57.416 58.200 -0.524 0.000 0.869 26 S CB 1.183 64.201 63.200 -0.303 0.000 1.105 26 S HN 0.182 nan 8.310 nan 0.000 0.472 27 Y N 1.720 121.544 120.300 -0.794 0.000 2.386 27 Y HA 0.613 5.163 4.550 0.000 0.000 0.334 27 Y C -0.966 174.721 175.900 -0.355 0.000 1.002 27 Y CA -0.191 57.572 58.100 -0.562 0.000 1.068 27 Y CB 1.965 39.996 38.460 -0.715 0.000 1.203 27 Y HN 0.641 nan 8.280 nan 0.000 0.443 28 T N 6.190 120.318 114.554 -0.711 0.000 2.841 28 T HA 0.368 4.718 4.350 0.000 0.000 0.283 28 T C -1.408 172.865 174.700 -0.712 0.000 1.000 28 T CA -0.757 61.017 62.100 -0.543 0.000 0.977 28 T CB 1.540 70.230 68.868 -0.297 0.000 0.979 28 T HN 0.673 nan 8.240 nan 0.000 0.446 29 E N 1.372 121.288 120.200 -0.473 0.000 2.272 29 E HA 0.569 4.919 4.350 0.000 0.000 0.269 29 E C -1.440 175.070 176.600 -0.150 0.000 0.877 29 E CA -0.545 55.665 56.400 -0.317 0.000 0.755 29 E CB 1.599 31.186 29.700 -0.188 0.000 1.192 29 E HN 0.532 nan 8.360 nan 0.000 0.422 30 S N 4.009 119.645 115.700 -0.106 0.000 2.571 30 S HA 0.329 4.800 4.470 0.000 0.000 0.284 30 S C 0.041 174.618 174.600 -0.038 0.000 1.128 30 S CA -0.733 57.428 58.200 -0.065 0.000 0.970 30 S CB 0.773 63.934 63.200 -0.065 0.000 1.039 30 S HN 0.591 nan 8.310 nan 0.000 0.485 31 L N 2.764 123.973 121.223 -0.024 0.000 2.728 31 L HA 0.744 5.084 4.340 0.000 0.000 0.238 31 L C 0.571 177.435 176.870 -0.011 0.000 1.143 31 L CA -0.606 54.226 54.840 -0.013 0.000 0.937 31 L CB -0.145 41.910 42.059 -0.006 0.000 1.225 31 L HN 0.571 nan 8.230 nan 0.000 0.507 32 A N 1.275 124.086 122.820 -0.015 0.000 2.454 32 A HA 0.501 4.821 4.320 0.000 0.000 0.260 32 A C 1.166 178.744 177.584 -0.009 0.000 1.106 32 A CA 0.381 52.411 52.037 -0.012 0.000 0.780 32 A CB -0.407 18.584 19.000 -0.015 0.000 1.044 32 A HN 0.561 nan 8.150 nan 0.000 0.498 33 G N 1.096 109.893 108.800 -0.005 0.000 2.945 33 G HA2 0.305 4.265 3.960 0.000 0.000 0.304 33 G HA3 0.305 4.265 3.960 0.000 0.000 0.304 33 G C 1.161 176.060 174.900 -0.000 0.000 0.260 33 G CA 0.953 46.052 45.100 -0.002 0.000 1.210 33 G HN 2.410 nan 8.290 nan 0.000 0.218 34 K N -0.951 119.451 120.400 0.003 0.000 3.186 34 K HA -0.262 4.058 4.320 0.000 0.000 0.302 34 K C 1.299 177.904 176.600 0.009 0.000 1.160 34 K CA 3.354 59.646 56.287 0.008 0.000 0.911 34 K CB -2.300 nan 32.500 nan 0.000 1.228 34 K HN 2.463 nan 8.250 nan 0.000 0.430 35 D N 0.358 120.760 120.400 0.003 0.000 2.720 35 D HA 0.444 5.084 4.640 0.000 0.000 0.285 35 D C -0.009 176.288 176.300 -0.006 0.000 1.359 35 D CA 0.157 54.158 54.000 0.001 0.000 0.818 35 D CB 0.103 nan 40.800 nan 0.000 1.108 35 D HN 0.697 nan 8.370 nan 0.000 0.474 36 E N 1.195 121.393 120.200 -0.004 0.000 2.175 36 E HA 0.270 4.620 4.350 0.000 0.000 0.247 36 E C 0.669 177.263 176.600 -0.011 0.000 1.259 36 E CA 0.348 56.743 56.400 -0.008 0.000 0.969 36 E CB -0.531 29.168 29.700 -0.003 0.000 1.051 36 E HN 0.820 nan 8.360 nan 0.000 0.448 37 M N -0.453 119.132 119.600 -0.025 0.000 2.667 37 M HA 0.861 5.341 4.480 0.000 0.000 0.286 37 M C -1.132 175.121 176.300 -0.078 0.000 1.270 37 M CA -1.388 53.893 55.300 -0.032 0.000 0.826 37 M CB 2.206 34.795 32.600 -0.018 0.000 1.743 37 M HN 0.150 nan 8.290 nan 0.000 0.460 38 A N 1.870 124.643 122.820 -0.079 0.000 2.371 38 A HA 0.900 5.220 4.320 0.000 0.000 0.311 38 A C -1.176 176.329 177.584 -0.131 0.000 1.068 38 A CA -0.780 51.151 52.037 -0.177 0.000 0.744 38 A CB 1.241 20.197 19.000 -0.074 0.000 1.239 38 A HN 0.857 nan 8.150 nan 0.000 0.435 39 I N 2.974 123.411 120.570 -0.222 0.000 2.498 39 I HA 0.495 4.665 4.170 0.000 0.000 0.290 39 I C -0.646 175.400 176.117 -0.119 0.000 1.032 39 I CA -0.600 60.633 61.300 -0.111 0.000 1.073 39 I CB 1.929 39.863 38.000 -0.110 0.000 1.251 39 I HN 0.735 nan 8.210 nan 0.000 0.426 40 I N 2.564 123.145 120.570 0.017 0.000 2.646 40 I HA 0.852 5.022 4.170 0.000 0.000 0.299 40 I C -0.312 175.848 176.117 0.072 0.000 1.036 40 I CA -0.314 60.999 61.300 0.022 0.000 1.074 40 I CB 2.401 40.451 38.000 0.082 0.000 1.258 40 I HN 0.615 nan 8.210 nan 0.000 0.430 41 T N 1.036 115.586 114.554 -0.006 0.000 2.896 41 T HA 0.701 5.051 4.350 0.000 0.000 0.297 41 T C -0.922 173.779 174.700 0.002 0.000 1.108 41 T CA -0.495 61.661 62.100 0.094 0.000 1.004 41 T CB 1.645 70.579 68.868 0.110 0.000 1.159 41 T HN 0.477 nan 8.240 nan 0.000 0.499 42 F N 0.464 120.545 119.950 0.219 0.000 2.572 42 F HA 0.624 5.151 4.527 -0.000 0.000 0.342 42 F C 1.853 177.716 175.800 0.104 0.000 1.064 42 F CA -1.354 56.782 58.000 0.226 0.000 1.008 42 F CB 1.675 40.788 39.000 0.190 0.000 1.303 42 F HN 0.676 nan 8.300 nan 0.000 0.492 43 K N 0.458 120.986 120.400 0.213 0.000 2.097 43 K HA -0.186 4.134 4.320 0.000 0.000 0.206 43 K C 1.457 178.015 176.600 -0.069 0.000 1.049 43 K CA 1.658 57.868 56.287 -0.127 0.000 0.933 43 K CB -0.200 32.256 32.500 -0.074 0.000 0.717 43 K HN 0.684 nan 8.250 nan 0.000 0.442 44 N N -0.530 118.206 118.700 0.061 0.000 2.609 44 N HA -0.062 4.678 4.740 0.000 0.000 0.190 44 N C 0.990 176.502 175.510 0.004 0.000 1.157 44 N CA 1.410 54.475 53.050 0.026 0.000 0.918 44 N CB 0.191 38.705 38.487 0.044 0.000 0.978 44 N HN 0.351 nan 8.380 nan 0.000 0.448 45 G N -1.482 107.322 108.800 0.007 0.000 2.254 45 G HA2 -0.184 3.776 3.960 0.000 0.000 0.225 45 G HA3 -0.184 3.776 3.960 0.000 0.000 0.225 45 G C 0.259 175.136 174.900 -0.038 0.000 1.003 45 G CA 0.104 45.190 45.100 -0.025 0.000 0.622 45 G HN 0.830 nan 8.290 nan 0.000 0.507 46 A N 0.726 123.534 122.820 -0.020 0.000 2.546 46 A HA 0.535 4.855 4.320 0.000 0.000 0.243 46 A C 0.537 177.997 177.584 -0.206 0.000 1.063 46 A CA 1.730 53.650 52.037 -0.195 0.000 0.757 46 A CB 0.112 19.045 19.000 -0.113 0.000 0.991 46 A HN 0.897 nan 8.150 nan 0.000 0.503 47 T N 3.360 117.618 114.554 -0.494 0.000 2.815 47 T HA 0.601 4.951 4.350 0.000 0.000 0.289 47 T C -0.834 173.567 174.700 -0.498 0.000 1.000 47 T CA 0.084 61.998 62.100 -0.310 0.000 0.958 47 T CB 0.165 68.919 68.868 -0.190 0.000 0.944 47 T HN 0.388 nan 8.240 nan 0.000 0.442 48 F N 1.886 121.888 119.950 0.088 0.000 2.579 48 F HA 0.653 5.180 4.527 -0.000 0.000 0.324 48 F C 0.407 176.253 175.800 0.076 0.000 1.058 48 F CA -1.112 56.949 58.000 0.101 0.000 0.944 48 F CB 1.863 40.949 39.000 0.144 0.000 1.245 48 F HN 0.471 nan 8.300 nan 0.000 0.477 49 Q N -0.348 119.619 119.800 0.279 0.000 2.528 49 Q HA 0.843 5.183 4.340 0.000 0.000 0.289 49 Q C -2.068 174.035 176.000 0.171 0.000 1.091 49 Q CA -1.177 54.724 55.803 0.164 0.000 0.797 49 Q CB 2.395 31.197 28.738 0.107 0.000 1.466 49 Q HN 0.398 nan 8.270 nan 0.000 0.436 50 V N 1.949 121.932 119.914 0.116 0.000 2.398 50 V HA 0.198 4.318 4.120 0.000 0.000 0.286 50 V C 0.027 176.180 176.094 0.098 0.000 1.026 50 V CA -0.727 61.638 62.300 0.107 0.000 0.868 50 V CB 0.927 32.794 31.823 0.073 0.000 0.982 50 V HN 0.897 nan 8.190 nan 0.000 0.443 51 E N 3.795 124.077 120.200 0.137 0.000 2.461 51 E HA 0.153 4.503 4.350 0.000 0.000 0.263 51 E C -0.541 176.086 176.600 0.046 0.000 1.143 51 E CA -0.525 55.949 56.400 0.124 0.000 0.994 51 E CB 0.516 30.337 29.700 0.202 0.000 0.973 51 E HN 0.319 nan 8.360 nan 0.000 0.457 52 V N 3.116 123.064 119.914 0.057 0.000 2.530 52 V HA 0.176 4.296 4.120 0.000 0.000 0.282 52 V C -1.747 174.348 176.094 0.003 0.000 1.048 52 V CA -1.484 60.833 62.300 0.028 0.000 0.997 52 V CB 0.859 32.709 31.823 0.045 0.000 0.987 52 V HN 0.730 nan 8.190 nan 0.000 0.477 53 P HA 0.375 nan 4.420 nan 0.000 0.270 53 P C -0.040 177.311 177.300 0.084 0.000 1.242 53 P CA 0.475 63.524 63.100 -0.084 0.000 0.768 53 P CB 1.110 32.765 31.700 -0.074 0.000 0.820 54 G N 1.305 110.282 108.800 0.295 0.000 2.490 54 G HA2 0.314 4.274 3.960 0.000 0.000 0.308 54 G HA3 0.314 4.274 3.960 0.000 0.000 0.308 54 G C 0.508 175.512 174.900 0.173 0.000 1.286 54 G CA 0.038 45.257 45.100 0.198 0.000 0.825 54 G HN 0.232 nan 8.290 nan 0.000 0.479 55 S N 0.049 115.776 115.700 0.045 0.000 2.456 55 S HA -0.488 3.982 4.470 0.000 0.000 0.359 55 S C 2.367 176.913 174.600 -0.090 0.000 1.227 55 S CA 3.264 61.448 58.200 -0.027 0.000 1.598 55 S CB -1.302 61.870 63.200 -0.046 0.000 1.444 55 S HN 1.087 nan 8.310 nan 0.000 0.483 56 Q N 2.227 121.887 119.800 -0.234 0.000 2.084 56 Q HA -0.104 4.236 4.340 0.000 0.000 0.202 56 Q C 0.259 176.113 176.000 -0.243 0.000 0.978 56 Q CA 1.471 57.099 55.803 -0.292 0.000 0.844 56 Q CB -0.744 27.733 28.738 -0.435 0.000 0.898 56 Q HN 0.797 nan 8.270 nan 0.000 0.426 57 H N 1.362 120.425 119.070 -0.012 0.000 2.964 57 H HA 0.121 4.678 4.556 0.000 0.000 0.328 57 H C 0.821 176.154 175.328 0.008 0.000 1.030 57 H CA 0.196 56.247 56.048 0.004 0.000 1.445 57 H CB 0.470 30.239 29.762 0.013 0.000 1.449 57 H HN 0.373 nan 8.280 nan 0.000 0.581 58 I N -0.331 120.311 120.570 0.119 0.000 6.622 58 I HA 0.149 4.319 4.170 0.000 0.000 0.221 58 I C 0.430 176.590 176.117 0.072 0.000 0.836 58 I CA -0.161 61.182 61.300 0.071 0.000 1.756 58 I CB 0.224 38.254 38.000 0.049 0.000 1.344 58 I HN 0.337 nan 8.210 nan 0.000 0.460 59 D N 0.416 120.849 120.400 0.054 0.000 2.943 59 D HA -0.026 4.614 4.640 0.000 0.000 0.282 59 D C 2.240 178.564 176.300 0.041 0.000 1.148 59 D CA 1.603 55.628 54.000 0.042 0.000 1.006 59 D CB -0.343 40.476 40.800 0.031 0.000 1.168 59 D HN 0.540 nan 8.370 nan 0.000 0.450 60 S N 0.130 115.855 115.700 0.042 0.000 2.440 60 S HA -0.203 4.267 4.470 0.000 0.000 0.238 60 S C 1.765 176.393 174.600 0.047 0.000 1.010 60 S CA 1.079 59.302 58.200 0.039 0.000 0.972 60 S CB -0.229 62.994 63.200 0.039 0.000 0.774 60 S HN 0.155 nan 8.310 nan 0.000 0.501 61 Q N 0.486 120.327 119.800 0.068 0.000 2.250 61 Q HA 0.151 4.491 4.340 0.000 0.000 0.200 61 Q C 1.987 178.013 176.000 0.042 0.000 0.941 61 Q CA 0.507 56.363 55.803 0.088 0.000 0.872 61 Q CB 0.020 28.858 28.738 0.168 0.000 0.965 61 Q HN 0.601 nan 8.270 nan 0.000 0.480 62 K N 0.796 121.220 120.400 0.040 0.000 2.155 62 K HA -0.130 4.190 4.320 0.000 0.000 0.203 62 K C 1.892 178.482 176.600 -0.015 0.000 1.052 62 K CA 1.248 57.532 56.287 -0.006 0.000 0.948 62 K CB 0.129 32.643 32.500 0.023 0.000 0.728 62 K HN 0.090 nan 8.250 nan 0.000 0.448 63 K N -0.614 119.788 120.400 0.004 0.000 2.379 63 K HA 0.172 4.492 4.320 0.000 0.000 0.194 63 K C 1.719 178.320 176.600 0.001 0.000 1.031 63 K CA 0.666 56.954 56.287 0.002 0.000 1.037 63 K CB 0.458 32.963 32.500 0.009 0.000 0.824 63 K HN -0.060 nan 8.250 nan 0.000 0.516 64 A N 1.641 124.463 122.820 0.003 0.000 1.970 64 A HA 0.083 4.403 4.320 0.000 0.000 0.216 64 A C 2.017 179.598 177.584 -0.006 0.000 1.170 64 A CA 0.545 52.584 52.037 0.003 0.000 0.645 64 A CB -0.406 18.601 19.000 0.012 0.000 0.816 64 A HN 0.269 nan 8.150 nan 0.000 0.447 65 I N -0.174 120.383 120.570 -0.023 0.000 2.226 65 I HA -0.216 3.954 4.170 0.000 0.000 0.245 65 I C 2.426 178.534 176.117 -0.015 0.000 1.100 65 I CA 1.162 62.440 61.300 -0.036 0.000 1.374 65 I CB -0.156 37.780 38.000 -0.107 0.000 1.057 65 I HN 0.274 nan 8.210 nan 0.000 0.413 66 E N 0.459 120.651 120.200 -0.012 0.000 2.072 66 E HA -0.244 4.106 4.350 0.000 0.000 0.191 66 E C 2.194 178.799 176.600 0.009 0.000 0.985 66 E CA 1.014 57.415 56.400 0.002 0.000 0.801 66 E CB -0.339 29.362 29.700 0.001 0.000 0.750 66 E HN 0.445 nan 8.360 nan 0.000 0.452 67 R N 0.350 120.853 120.500 0.005 0.000 2.096 67 R HA -0.137 4.203 4.340 0.000 0.000 0.235 67 R C 2.331 178.636 176.300 0.009 0.000 1.127 67 R CA 1.607 57.711 56.100 0.005 0.000 0.968 67 R CB -0.213 30.089 30.300 0.002 0.000 0.861 67 R HN 0.055 nan 8.270 nan 0.000 0.440 68 M N 1.273 120.879 119.600 0.009 0.000 2.117 68 M HA -0.126 4.354 4.480 0.000 0.000 0.262 68 M C 1.618 177.942 176.300 0.040 0.000 1.065 68 M CA 1.839 57.148 55.300 0.016 0.000 1.114 68 M CB -0.009 32.596 32.600 0.008 0.000 1.361 68 M HN 0.034 nan 8.290 nan 0.000 0.408 69 K N -0.312 120.118 120.400 0.050 0.000 2.097 69 K HA -0.149 4.171 4.320 0.000 0.000 0.206 69 K C 1.588 178.232 176.600 0.074 0.000 1.049 69 K CA 1.485 57.827 56.287 0.093 0.000 0.933 69 K CB -0.321 32.233 32.500 0.090 0.000 0.717 69 K HN 0.370 nan 8.250 nan 0.000 0.442 70 D N 0.081 120.502 120.400 0.033 0.000 2.117 70 D HA -0.094 4.546 4.640 0.000 0.000 0.198 70 D C 1.806 178.098 176.300 -0.013 0.000 0.982 70 D CA 1.209 55.211 54.000 0.004 0.000 0.828 70 D CB -0.271 40.530 40.800 0.001 0.000 0.967 70 D HN 0.077 nan 8.370 nan 0.000 0.464 71 T N 0.699 115.254 114.554 0.002 0.000 2.746 71 T HA -0.055 4.295 4.350 0.000 0.000 0.267 71 T C 2.140 176.840 174.700 0.000 0.000 1.039 71 T CA 0.621 62.719 62.100 -0.002 0.000 1.142 71 T CB -0.192 68.678 68.868 0.004 0.000 0.866 71 T HN 0.113 nan 8.240 nan 0.000 0.444 72 L N 0.313 121.552 121.223 0.026 0.000 2.072 72 L HA 0.005 4.345 4.340 0.000 0.000 0.205 72 L C 2.827 179.663 176.870 -0.057 0.000 1.079 72 L CA 1.174 56.044 54.840 0.051 0.000 0.752 72 L CB -0.494 41.654 42.059 0.148 0.000 0.906 72 L HN 0.140 nan 8.230 nan 0.000 0.436 73 R N 0.625 121.013 120.500 -0.186 0.000 2.082 73 R HA -0.222 4.118 4.340 0.000 0.000 0.234 73 R C 2.316 178.471 176.300 -0.242 0.000 1.136 73 R CA 1.943 57.744 56.100 -0.498 0.000 0.935 73 R CB -0.367 29.678 30.300 -0.425 0.000 0.842 73 R HN 0.182 nan 8.270 nan 0.000 0.430 74 I N 0.955 121.442 120.570 -0.137 0.000 2.567 74 I HA -0.122 4.048 4.170 0.000 0.000 0.257 74 I C 1.909 177.974 176.117 -0.088 0.000 1.184 74 I CA 1.374 62.614 61.300 -0.100 0.000 1.451 74 I CB -0.135 37.825 38.000 -0.067 0.000 1.089 74 I HN 0.332 nan 8.210 nan 0.000 0.441 75 A N -0.520 122.264 122.820 -0.060 0.000 1.897 75 A HA -0.219 4.101 4.320 0.000 0.000 0.215 75 A C 2.305 179.852 177.584 -0.061 0.000 1.181 75 A CA 1.528 53.542 52.037 -0.037 0.000 0.620 75 A CB -1.153 17.852 19.000 0.009 0.000 0.821 75 A HN 0.575 nan 8.150 nan 0.000 0.443 76 Y N 0.771 120.990 120.300 -0.134 0.000 2.145 76 Y HA -0.150 4.400 4.550 0.000 0.000 0.286 76 Y C 1.895 177.716 175.900 -0.131 0.000 1.145 76 Y CA 1.817 59.832 58.100 -0.142 0.000 1.148 76 Y CB -0.427 37.919 38.460 -0.190 0.000 0.981 76 Y HN 0.193 nan 8.280 nan 0.000 0.507 77 L N -0.254 120.730 121.223 -0.398 0.000 2.083 77 L HA -0.194 4.146 4.340 0.000 0.000 0.209 77 L C 2.312 179.002 176.870 -0.301 0.000 1.083 77 L CA 1.990 56.598 54.840 -0.388 0.000 0.752 77 L CB -1.023 40.925 42.059 -0.185 0.000 0.899 77 L HN 0.400 nan 8.230 nan 0.000 0.433 78 T N -4.145 110.283 114.554 -0.209 0.000 3.129 78 T HA 0.023 4.373 4.350 0.000 0.000 0.251 78 T C 0.600 175.217 174.700 -0.140 0.000 1.117 78 T CA -0.183 61.831 62.100 -0.144 0.000 1.034 78 T CB -0.143 68.669 68.868 -0.094 0.000 0.968 78 T HN 0.352 nan 8.240 nan 0.000 0.526 79 E N 0.522 120.604 120.200 -0.197 0.000 2.252 79 E HA -0.158 4.192 4.350 0.000 0.000 0.218 79 E C 0.022 176.586 176.600 -0.059 0.000 1.253 79 E CA 0.022 56.336 56.400 -0.144 0.000 0.705 79 E CB -1.761 27.865 29.700 -0.124 0.000 1.172 79 E HN 0.836 nan 8.360 nan 0.000 0.369 80 A N 1.622 124.417 122.820 -0.041 0.000 2.354 80 A HA 0.305 4.625 4.320 0.000 0.000 0.269 80 A C 0.360 177.968 177.584 0.040 0.000 1.109 80 A CA -0.286 51.750 52.037 -0.003 0.000 0.800 80 A CB 0.765 19.763 19.000 -0.003 0.000 1.045 80 A HN 0.227 nan 8.150 nan 0.000 0.489 81 K N 2.535 122.964 120.400 0.048 0.000 2.338 81 K HA 0.309 4.629 4.320 0.000 0.000 0.290 81 K C -0.192 176.463 176.600 0.091 0.000 1.069 81 K CA -0.248 56.088 56.287 0.081 0.000 0.941 81 K CB 0.285 32.820 32.500 0.058 0.000 1.023 81 K HN 0.667 nan 8.250 nan 0.000 0.477 82 V N 3.390 123.397 119.914 0.155 0.000 2.432 82 V HA 0.113 4.233 4.120 0.000 0.000 0.271 82 V C 0.987 177.117 176.094 0.061 0.000 1.046 82 V CA -0.035 62.342 62.300 0.128 0.000 0.945 82 V CB 1.340 33.296 31.823 0.222 0.000 0.992 82 V HN 1.039 nan 8.190 nan 0.000 0.471 83 E N 5.398 125.610 120.200 0.020 0.000 2.008 83 E HA 0.028 4.378 4.350 0.000 0.000 0.191 83 E C 0.477 177.051 176.600 -0.043 0.000 0.986 83 E CA 0.916 57.311 56.400 -0.008 0.000 0.807 83 E CB 0.297 29.994 29.700 -0.006 0.000 0.766 83 E HN 0.831 nan 8.360 nan 0.000 0.450 84 K N -0.405 119.964 120.400 -0.053 0.000 2.480 84 K HA 0.557 4.877 4.320 0.000 0.000 0.258 84 K C -1.239 175.296 176.600 -0.108 0.000 0.990 84 K CA -0.705 55.535 56.287 -0.078 0.000 0.857 84 K CB 2.233 34.701 32.500 -0.053 0.000 1.384 84 K HN 0.012 nan 8.250 nan 0.000 0.446 85 L N 0.928 122.066 121.223 -0.141 0.000 2.436 85 L HA 0.428 4.768 4.340 0.000 0.000 0.268 85 L C -1.127 175.659 176.870 -0.140 0.000 0.974 85 L CA -1.021 53.698 54.840 -0.201 0.000 0.826 85 L CB 2.114 43.908 42.059 -0.443 0.000 1.291 85 L HN 0.706 nan 8.230 nan 0.000 0.406 86 c N 5.023 123.534 118.600 -0.149 0.000 2.265 86 c HA 0.713 5.283 4.570 0.000 0.000 0.332 86 c C 0.136 174.108 174.090 -0.196 0.000 1.248 86 c CA -0.460 55.787 56.329 -0.137 0.000 1.727 86 c CB -0.103 42.323 42.510 -0.140 0.000 2.348 86 c HN 0.553 nan 8.230 nan 0.000 0.519 87 V N 4.725 124.583 119.914 -0.094 0.000 2.769 87 V HA 0.660 4.780 4.120 0.000 0.000 0.312 87 V C -0.649 175.431 176.094 -0.024 0.000 1.061 87 V CA -0.806 61.466 62.300 -0.048 0.000 0.931 87 V CB 1.567 33.501 31.823 0.185 0.000 1.010 87 V HN 0.886 nan 8.190 nan 0.000 0.433 88 W N 4.962 126.279 121.300 0.029 0.000 2.581 88 W HA 0.256 4.916 4.660 0.000 0.000 0.359 88 W C 1.164 177.615 176.519 -0.114 0.000 1.167 88 W CA -0.136 57.207 57.345 -0.003 0.000 1.517 88 W CB 0.199 29.679 29.460 0.033 0.000 1.519 88 W HN 1.080 nan 8.180 nan 0.000 0.431 89 N N 1.496 120.156 118.700 -0.068 0.000 2.585 89 N HA -0.244 4.496 4.740 0.000 0.000 0.188 89 N C 0.953 176.436 175.510 -0.045 0.000 1.102 89 N CA 1.203 53.963 53.050 -0.483 0.000 0.920 89 N CB -0.509 37.787 38.487 -0.318 0.000 0.963 89 N HN 0.302 nan 8.380 nan 0.000 0.447 90 N N -0.091 118.661 118.700 0.086 0.000 2.461 90 N HA -0.079 4.661 4.740 0.000 0.000 0.188 90 N C -0.353 175.237 175.510 0.133 0.000 1.134 90 N CA 0.413 53.523 53.050 0.100 0.000 0.878 90 N CB 0.109 38.624 38.487 0.047 0.000 0.972 90 N HN 0.188 nan 8.380 nan 0.000 0.456 91 K N -0.264 120.264 120.400 0.213 0.000 2.238 91 K HA 0.473 4.793 4.320 0.000 0.000 0.239 91 K C -0.753 176.018 176.600 0.285 0.000 0.987 91 K CA -0.484 55.930 56.287 0.213 0.000 0.857 91 K CB 1.625 34.256 32.500 0.219 0.000 1.154 91 K HN -0.129 nan 8.250 nan 0.000 0.439 92 T N 2.577 117.224 114.554 0.155 0.000 3.170 92 T HA 0.279 4.629 4.350 0.000 0.000 0.315 92 T C -2.577 172.140 174.700 0.029 0.000 0.967 92 T CA -1.118 61.022 62.100 0.066 0.000 1.024 92 T CB 1.493 70.369 68.868 0.013 0.000 1.018 92 T HN 0.325 nan 8.240 nan 0.000 0.449 93 P HA 0.175 nan 4.420 nan 0.000 0.267 93 P C -0.202 177.186 177.300 0.147 0.000 1.200 93 P CA -0.360 62.731 63.100 -0.014 0.000 0.772 93 P CB 0.316 32.002 31.700 -0.023 0.000 0.855 94 H N 0.730 119.852 119.070 0.086 0.000 3.157 94 H HA 0.150 4.706 4.556 0.000 0.000 0.299 94 H C 0.748 176.262 175.328 0.311 0.000 0.961 94 H CA -0.163 56.022 56.048 0.228 0.000 1.428 94 H CB -0.438 29.511 29.762 0.313 0.000 1.459 94 H HN 0.424 nan 8.280 nan 0.000 0.566 95 A N 5.011 128.077 122.820 0.410 0.000 2.425 95 A HA 0.298 4.618 4.320 0.000 0.000 0.242 95 A C 0.571 178.330 177.584 0.292 0.000 1.077 95 A CA -0.428 51.834 52.037 0.375 0.000 0.781 95 A CB 0.231 19.504 19.000 0.454 0.000 1.020 95 A HN 0.728 nan 8.150 nan 0.000 0.494 96 I N 1.382 122.057 120.570 0.174 0.000 2.331 96 I HA 0.355 4.525 4.170 0.000 0.000 0.292 96 I C 1.062 177.035 176.117 -0.240 0.000 0.998 96 I CA -0.120 61.161 61.300 -0.031 0.000 1.267 96 I CB 1.721 39.717 38.000 -0.008 0.000 1.386 96 I HN 0.769 nan 8.210 nan 0.000 0.476 97 A N 5.141 127.631 122.820 -0.550 0.000 2.055 97 A HA 0.735 5.055 4.320 0.000 0.000 0.205 97 A C 0.775 178.080 177.584 -0.465 0.000 1.235 97 A CA 0.521 52.019 52.037 -0.898 0.000 0.822 97 A CB 0.370 18.437 19.000 -1.555 0.000 0.903 97 A HN 0.753 nan 8.150 nan 0.000 0.473 98 A N -1.047 121.586 122.820 -0.312 0.000 2.612 98 A HA 0.692 5.012 4.320 0.000 0.000 0.293 98 A C -1.335 176.167 177.584 -0.136 0.000 1.075 98 A CA -0.219 51.709 52.037 -0.181 0.000 0.680 98 A CB 0.659 19.575 19.000 -0.140 0.000 1.279 98 A HN 0.750 nan 8.150 nan 0.000 0.411 99 I N 0.666 121.184 120.570 -0.087 0.000 2.802 99 I HA 0.731 4.901 4.170 0.000 0.000 0.298 99 I C -0.507 175.586 176.117 -0.039 0.000 1.176 99 I CA -0.305 60.957 61.300 -0.064 0.000 1.025 99 I CB 2.327 40.305 38.000 -0.037 0.000 1.243 99 I HN 0.999 nan 8.210 nan 0.000 0.424 100 S N 7.072 122.754 115.700 -0.031 0.000 2.536 100 S HA 0.762 5.232 4.470 0.000 0.000 0.287 100 S C -0.972 173.626 174.600 -0.003 0.000 1.101 100 S CA -0.837 57.352 58.200 -0.017 0.000 0.950 100 S CB 1.920 65.107 63.200 -0.021 0.000 1.056 100 S HN 0.643 nan 8.310 nan 0.000 0.481 101 M N 2.069 121.670 119.600 0.003 0.000 2.530 101 M HA 0.747 5.227 4.480 0.000 0.000 0.307 101 M C -0.947 175.357 176.300 0.008 0.000 1.161 101 M CA -0.733 54.574 55.300 0.013 0.000 0.903 101 M CB 2.607 35.216 32.600 0.015 0.000 1.711 101 M HN 0.962 nan 8.290 nan 0.000 0.451 102 A N 3.095 125.922 122.820 0.011 0.000 2.414 102 A HA 0.746 5.066 4.320 0.000 0.000 0.286 102 A C -0.447 177.142 177.584 0.008 0.000 1.073 102 A CA -0.410 51.631 52.037 0.007 0.000 0.727 102 A CB 1.041 20.043 19.000 0.004 0.000 1.215 102 A HN 1.059 nan 8.150 nan 0.000 0.430 103 N N 0.000 118.702 118.700 0.004 0.000 1.763 103 N HA 0.000 4.740 4.740 0.000 0.000 0.220 103 N CA 0.000 53.051 53.050 0.002 0.000 0.885 103 N CB 0.000 38.489 38.487 0.003 0.000 1.341 103 N HN 0.000 nan 8.380 nan 0.000 0.667