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 2aw7_1_F DATA FIRST_RESID 1 DATA SEQUENCE MRHYEIVFMV HPDQSEQVPG MIERYTAAIT GAEGKIHRLE DWGRRQLAYP DATA SEQUENCE INKLHKAHYV LMNVEAPQEV IDELETTFRF NDAVIRSMVM RTKHAVTEAS 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.187 176.300 -0.188 0.000 1.140 1 M CA 0.000 55.229 55.300 -0.119 0.000 0.988 1 M CB 0.000 32.547 32.600 -0.089 0.000 1.302 2 R N 0.658 120.973 120.500 -0.307 0.000 2.534 2 R HA 0.505 4.845 4.340 0.000 0.000 0.301 2 R C -0.498 175.438 176.300 -0.606 0.000 0.961 2 R CA -0.752 55.091 56.100 -0.428 0.000 0.871 2 R CB 1.409 31.426 30.300 -0.473 0.000 1.170 2 R HN 0.445 nan 8.270 nan 0.000 0.446 3 H N 2.683 121.517 119.070 -0.393 0.000 3.034 3 H HA 0.055 4.611 4.556 0.000 0.000 0.324 3 H C -0.289 174.870 175.328 -0.282 0.000 1.015 3 H CA 1.088 56.969 56.048 -0.278 0.000 1.429 3 H CB 0.290 29.995 29.762 -0.095 0.000 1.429 3 H HN 0.376 nan 8.280 nan 0.000 0.585 4 Y N 0.602 120.983 120.300 0.134 0.000 3.175 4 Y HA 0.285 4.835 4.550 0.000 0.000 0.294 4 Y C 0.164 176.074 175.900 0.017 0.000 1.750 4 Y CA -1.162 56.968 58.100 0.051 0.000 1.054 4 Y CB 0.900 39.389 38.460 0.047 0.000 1.465 4 Y HN 0.610 nan 8.280 nan 0.000 0.535 5 E N 1.028 121.372 120.200 0.240 0.000 2.593 5 E HA 0.225 4.575 4.350 0.000 0.000 0.363 5 E C -1.935 174.735 176.600 0.116 0.000 1.059 5 E CA -0.146 56.337 56.400 0.139 0.000 0.751 5 E CB 0.024 29.778 29.700 0.089 0.000 1.428 5 E HN 0.476 nan 8.360 nan 0.000 0.396 6 I N 2.043 122.699 120.570 0.142 0.000 2.496 6 I HA 0.488 4.658 4.170 0.000 0.000 0.285 6 I C -1.311 174.926 176.117 0.199 0.000 1.080 6 I CA -0.055 61.339 61.300 0.156 0.000 1.404 6 I CB 1.382 39.495 38.000 0.187 0.000 1.403 6 I HN 0.165 nan 8.210 nan 0.000 0.539 7 V N 9.012 129.019 119.914 0.155 0.000 2.686 7 V HA 0.753 4.873 4.120 0.000 0.000 0.306 7 V C -1.497 174.611 176.094 0.023 0.000 1.065 7 V CA -0.522 61.812 62.300 0.058 0.000 0.894 7 V CB 1.627 33.431 31.823 -0.033 0.000 1.004 7 V HN 0.776 nan 8.190 nan 0.000 0.424 8 F N 5.089 124.899 119.950 -0.233 0.000 2.588 8 F HA 0.746 5.273 4.527 0.000 0.000 0.314 8 F C -0.685 174.911 175.800 -0.340 0.000 1.134 8 F CA -1.214 56.542 58.000 -0.406 0.000 0.961 8 F CB 1.809 40.361 39.000 -0.746 0.000 1.239 8 F HN 0.573 nan 8.300 nan 0.000 0.448 9 M N 3.737 123.096 119.600 -0.402 0.000 2.088 9 M HA 0.754 5.234 4.480 0.000 0.000 0.346 9 M C -1.439 174.771 176.300 -0.150 0.000 1.111 9 M CA -0.763 54.259 55.300 -0.464 0.000 1.017 9 M CB 1.367 33.395 32.600 -0.952 0.000 1.568 9 M HN 0.443 nan 8.290 nan 0.000 0.445 10 V N 1.514 121.419 119.914 -0.015 0.000 3.083 10 V HA 0.166 4.286 4.120 0.000 0.000 0.306 10 V C 0.308 176.480 176.094 0.129 0.000 1.077 10 V CA -0.503 61.850 62.300 0.090 0.000 1.073 10 V CB 0.884 32.764 31.823 0.094 0.000 1.081 10 V HN 0.862 nan 8.190 nan 0.000 0.474 11 H N 5.159 124.261 119.070 0.053 0.000 2.897 11 H HA 0.123 4.679 4.556 0.000 0.000 0.347 11 H C -1.541 173.839 175.328 0.086 0.000 1.068 11 H CA -1.070 55.013 56.048 0.058 0.000 1.426 11 H CB 1.025 30.816 29.762 0.048 0.000 1.410 11 H HN 0.325 nan 8.280 nan 0.000 0.597 12 P HA -0.226 nan 4.420 nan 0.000 0.213 12 P C 1.021 178.165 177.300 -0.260 0.000 1.170 12 P CA 1.986 64.916 63.100 -0.283 0.000 0.898 12 P CB 0.124 31.648 31.700 -0.294 0.000 0.787 13 D N -0.776 119.334 120.400 -0.482 0.000 2.315 13 D HA -0.187 4.453 4.640 0.000 0.000 0.211 13 D C 1.498 177.829 176.300 0.050 0.000 0.977 13 D CA 1.118 55.053 54.000 -0.108 0.000 0.894 13 D CB -0.369 40.468 40.800 0.062 0.000 0.910 13 D HN 0.063 nan 8.370 nan 0.000 0.490 14 Q N -0.387 119.467 119.800 0.089 0.000 2.204 14 Q HA 0.125 4.465 4.340 0.000 0.000 0.209 14 Q C 1.634 177.676 176.000 0.071 0.000 0.861 14 Q CA 0.339 56.218 55.803 0.127 0.000 0.971 14 Q CB 0.589 29.447 28.738 0.200 0.000 1.095 14 Q HN 0.459 nan 8.270 nan 0.000 0.486 15 S N 0.024 115.768 115.700 0.073 0.000 2.440 15 S HA -0.152 4.318 4.470 0.000 0.000 0.238 15 S C 1.605 176.225 174.600 0.034 0.000 1.010 15 S CA 0.838 59.101 58.200 0.104 0.000 0.972 15 S CB 0.051 63.437 63.200 0.310 0.000 0.774 15 S HN 0.238 nan 8.310 nan 0.000 0.501 16 E N 1.374 121.600 120.200 0.043 0.000 2.268 16 E HA -0.108 4.242 4.350 0.000 0.000 0.195 16 E C 1.934 178.540 176.600 0.010 0.000 0.995 16 E CA 0.786 57.205 56.400 0.031 0.000 0.836 16 E CB -0.169 29.552 29.700 0.035 0.000 0.763 16 E HN 0.740 nan 8.360 nan 0.000 0.491 17 Q N -0.303 119.500 119.800 0.005 0.000 2.269 17 Q HA -0.038 4.302 4.340 0.000 0.000 0.201 17 Q C 2.300 178.281 176.000 -0.030 0.000 0.946 17 Q CA 0.552 56.354 55.803 -0.002 0.000 0.877 17 Q CB 0.300 29.053 28.738 0.025 0.000 0.963 17 Q HN 0.128 nan 8.270 nan 0.000 0.472 18 V N 2.572 122.439 119.914 -0.079 0.000 2.236 18 V HA -0.309 3.811 4.120 0.000 0.000 0.255 18 V C -0.534 175.530 176.094 -0.050 0.000 1.068 18 V CA 2.649 64.871 62.300 -0.131 0.000 1.044 18 V CB -1.983 29.573 31.823 -0.444 0.000 0.653 18 V HN 0.370 nan 8.190 nan 0.000 0.448 19 P HA -0.168 nan 4.420 nan 0.000 0.211 19 P C 1.845 179.126 177.300 -0.030 0.000 1.179 19 P CA 2.402 65.497 63.100 -0.009 0.000 0.910 19 P CB -0.530 31.173 31.700 0.004 0.000 0.785 20 G N 0.193 108.968 108.800 -0.042 0.000 2.513 20 G HA2 -0.310 3.650 3.960 0.000 0.000 0.219 20 G HA3 -0.310 3.650 3.960 0.000 0.000 0.219 20 G C 1.758 176.571 174.900 -0.146 0.000 1.160 20 G CA 1.976 47.036 45.100 -0.067 0.000 0.767 20 G HN 0.210 nan 8.290 nan 0.000 0.571 21 M N 0.085 119.563 119.600 -0.203 0.000 2.110 21 M HA -0.077 4.403 4.480 0.000 0.000 0.257 21 M C 2.621 178.555 176.300 -0.609 0.000 1.071 21 M CA 1.629 56.619 55.300 -0.517 0.000 1.096 21 M CB -0.559 31.830 32.600 -0.350 0.000 1.300 21 M HN 0.212 nan 8.290 nan 0.000 0.411 22 I N -0.171 120.294 120.570 -0.176 0.000 2.194 22 I HA -0.313 3.857 4.170 0.000 0.000 0.246 22 I C 2.162 178.281 176.117 0.004 0.000 1.093 22 I CA 1.591 62.911 61.300 0.033 0.000 1.355 22 I CB -0.673 37.395 38.000 0.113 0.000 1.046 22 I HN 0.396 nan 8.210 nan 0.000 0.413 23 E N 0.323 120.499 120.200 -0.040 0.000 2.204 23 E HA -0.186 4.164 4.350 0.000 0.000 0.194 23 E C 2.331 178.919 176.600 -0.020 0.000 0.989 23 E CA 0.848 57.241 56.400 -0.012 0.000 0.824 23 E CB 0.042 29.732 29.700 -0.017 0.000 0.756 23 E HN 0.459 nan 8.360 nan 0.000 0.477 24 R N -0.239 120.202 120.500 -0.099 0.000 2.052 24 R HA -0.011 4.329 4.340 0.000 0.000 0.224 24 R C 2.204 178.550 176.300 0.076 0.000 1.149 24 R CA 1.091 57.157 56.100 -0.057 0.000 0.962 24 R CB -0.394 29.822 30.300 -0.140 0.000 0.856 24 R HN 0.263 nan 8.270 nan 0.000 0.433 25 Y N 1.145 121.468 120.300 0.037 0.000 2.181 25 Y HA -0.308 4.242 4.550 0.000 0.000 0.284 25 Y C 2.866 178.797 175.900 0.052 0.000 1.179 25 Y CA 1.138 59.256 58.100 0.030 0.000 1.179 25 Y CB -0.641 37.856 38.460 0.062 0.000 0.973 25 Y HN 0.339 nan 8.280 nan 0.000 0.519 26 T N -1.726 112.960 114.554 0.220 0.000 2.668 26 T HA -0.178 4.172 4.350 0.000 0.000 0.262 26 T C 2.126 176.891 174.700 0.109 0.000 1.045 26 T CA 0.980 63.173 62.100 0.155 0.000 1.152 26 T CB -0.894 68.050 68.868 0.127 0.000 0.864 26 T HN 0.340 nan 8.240 nan 0.000 0.419 27 A N 2.194 125.065 122.820 0.084 0.000 1.948 27 A HA 0.161 4.481 4.320 0.000 0.000 0.220 27 A C 2.813 180.434 177.584 0.061 0.000 1.177 27 A CA 2.275 54.348 52.037 0.061 0.000 0.636 27 A CB -1.465 17.561 19.000 0.043 0.000 0.815 27 A HN 0.817 nan 8.150 nan 0.000 0.449 28 A N -0.348 122.518 122.820 0.076 0.000 1.933 28 A HA -0.045 4.275 4.320 0.000 0.000 0.218 28 A C 2.120 179.737 177.584 0.054 0.000 1.175 28 A CA 1.517 53.591 52.037 0.062 0.000 0.628 28 A CB -0.489 18.556 19.000 0.075 0.000 0.814 28 A HN 0.530 nan 8.150 nan 0.000 0.444 29 I N -1.173 119.440 120.570 0.072 0.000 2.185 29 I HA -0.166 4.004 4.170 0.000 0.000 0.235 29 I C 2.616 178.767 176.117 0.056 0.000 1.069 29 I CA 1.667 63.006 61.300 0.065 0.000 1.354 29 I CB -0.946 37.106 38.000 0.087 0.000 1.093 29 I HN 0.206 nan 8.210 nan 0.000 0.411 30 T N 0.812 115.404 114.554 0.064 0.000 2.699 30 T HA -0.173 4.177 4.350 0.000 0.000 0.268 30 T C 1.903 176.627 174.700 0.041 0.000 1.036 30 T CA 1.586 63.718 62.100 0.054 0.000 1.147 30 T CB -0.897 68.007 68.868 0.059 0.000 0.862 30 T HN 0.621 nan 8.240 nan 0.000 0.446 31 G N 1.203 110.027 108.800 0.040 0.000 2.505 31 G HA2 -0.121 3.839 3.960 0.000 0.000 0.220 31 G HA3 -0.121 3.839 3.960 0.000 0.000 0.220 31 G C 1.227 176.142 174.900 0.025 0.000 1.145 31 G CA 0.832 45.950 45.100 0.030 0.000 0.761 31 G HN 0.663 nan 8.290 nan 0.000 0.571 32 A N -0.134 122.701 122.820 0.026 0.000 2.640 32 A HA 0.490 4.810 4.320 0.000 0.000 0.282 32 A C 0.688 178.284 177.584 0.020 0.000 1.357 32 A CA 0.409 52.458 52.037 0.020 0.000 0.946 32 A CB -0.116 18.895 19.000 0.018 0.000 1.065 32 A HN 0.231 nan 8.150 nan 0.000 0.541 33 E N -1.379 118.834 120.200 0.023 0.000 2.513 33 E HA -0.177 4.173 4.350 0.000 0.000 0.257 33 E C 0.725 177.339 176.600 0.024 0.000 1.098 33 E CA 0.947 57.359 56.400 0.021 0.000 0.752 33 E CB -2.160 27.548 29.700 0.014 0.000 1.324 33 E HN 0.790 nan 8.360 nan 0.000 0.403 34 G N 0.157 108.977 108.800 0.033 0.000 2.481 34 G HA2 0.425 4.385 3.960 0.000 0.000 0.251 34 G HA3 0.425 4.385 3.960 0.000 0.000 0.251 34 G C -0.095 174.832 174.900 0.044 0.000 1.492 34 G CA 0.008 45.130 45.100 0.036 0.000 1.060 34 G HN 0.044 nan 8.290 nan 0.000 0.553 35 K N -0.730 119.702 120.400 0.054 0.000 2.535 35 K HA 0.156 4.476 4.320 0.000 0.000 0.310 35 K C -1.258 175.408 176.600 0.110 0.000 1.178 35 K CA -0.332 56.013 56.287 0.096 0.000 1.052 35 K CB 0.975 33.539 32.500 0.107 0.000 1.364 35 K HN 0.358 nan 8.250 nan 0.000 0.475 36 I N 3.614 124.293 120.570 0.181 0.000 2.342 36 I HA 0.205 4.375 4.170 0.000 0.000 0.291 36 I C 1.096 177.431 176.117 0.363 0.000 1.010 36 I CA -0.289 61.134 61.300 0.204 0.000 1.308 36 I CB 0.943 39.044 38.000 0.168 0.000 1.400 36 I HN 0.722 nan 8.210 nan 0.000 0.488 37 H N 5.119 124.264 119.070 0.126 0.000 2.729 37 H HA 0.299 4.855 4.556 0.000 0.000 0.263 37 H C 0.371 175.759 175.328 0.100 0.000 0.961 37 H CA -0.205 55.914 56.048 0.117 0.000 1.217 37 H CB 1.010 30.869 29.762 0.163 0.000 1.447 37 H HN 0.464 nan 8.280 nan 0.000 0.496 38 R N 1.937 122.576 120.500 0.232 0.000 3.325 38 R HA 0.052 4.392 4.340 0.000 0.000 0.296 38 R C -2.188 174.206 176.300 0.156 0.000 1.157 38 R CA -0.446 55.751 56.100 0.161 0.000 1.156 38 R CB 0.611 30.997 30.300 0.142 0.000 1.293 38 R HN 0.097 nan 8.270 nan 0.000 0.405 39 L N 2.152 123.460 121.223 0.143 0.000 2.316 39 L HA 0.633 4.973 4.340 0.000 0.000 0.280 39 L C -0.041 176.905 176.870 0.126 0.000 1.006 39 L CA -0.392 54.541 54.840 0.153 0.000 0.836 39 L CB 0.988 43.150 42.059 0.171 0.000 1.221 39 L HN 0.683 nan 8.230 nan 0.000 0.418 40 E N 2.346 122.631 120.200 0.141 0.000 4.034 40 E HA 0.366 4.716 4.350 0.000 0.000 0.297 40 E C -0.697 175.983 176.600 0.133 0.000 1.372 40 E CA -0.524 55.938 56.400 0.103 0.000 1.555 40 E CB 0.897 30.648 29.700 0.087 0.000 1.488 40 E HN 0.687 nan 8.360 nan 0.000 0.782 41 D N -0.792 119.683 120.400 0.125 0.000 3.171 41 D HA 0.038 4.678 4.640 0.000 0.000 0.240 41 D C -0.437 175.965 176.300 0.170 0.000 1.432 41 D CA -0.124 53.987 54.000 0.184 0.000 0.892 41 D CB -0.569 40.310 40.800 0.132 0.000 1.499 41 D HN 0.404 nan 8.370 nan 0.000 0.597 42 W N 2.296 123.600 121.300 0.006 0.000 2.389 42 W HA 0.073 4.733 4.660 0.000 0.000 0.267 42 W C 1.937 178.389 176.519 -0.113 0.000 1.219 42 W CA 1.319 58.622 57.345 -0.070 0.000 1.189 42 W CB -0.454 28.924 29.460 -0.135 0.000 1.129 42 W HN 0.554 nan 8.180 nan 0.000 0.581 43 G N 0.972 109.854 108.800 0.136 0.000 2.574 43 G HA2 -0.357 3.603 3.960 0.000 0.000 0.282 43 G HA3 -0.357 3.603 3.960 0.000 0.000 0.282 43 G C 0.186 174.860 174.900 -0.376 0.000 1.257 43 G CA 0.268 45.170 45.100 -0.329 0.000 0.956 43 G HN 0.421 nan 8.290 nan 0.000 0.560 44 R N 0.384 120.613 120.500 -0.451 0.000 2.458 44 R HA 0.465 4.805 4.340 0.000 0.000 0.303 44 R C 0.384 176.617 176.300 -0.111 0.000 1.013 44 R CA 0.406 56.371 56.100 -0.225 0.000 1.026 44 R CB 0.488 30.681 30.300 -0.179 0.000 0.948 44 R HN 0.748 nan 8.270 nan 0.000 0.417 45 R N 2.393 122.857 120.500 -0.060 0.000 2.668 45 R HA 0.079 4.419 4.340 0.000 0.000 0.272 45 R C -1.099 175.182 176.300 -0.032 0.000 1.019 45 R CA -0.824 55.222 56.100 -0.089 0.000 0.894 45 R CB 2.082 32.226 30.300 -0.261 0.000 1.228 45 R HN 0.890 nan 8.270 nan 0.000 0.460 46 Q N 4.107 123.886 119.800 -0.036 0.000 2.288 46 Q HA 0.311 4.651 4.340 0.000 0.000 0.254 46 Q C -0.686 175.317 176.000 0.004 0.000 0.932 46 Q CA -0.437 55.371 55.803 0.008 0.000 0.902 46 Q CB 1.145 29.892 28.738 0.015 0.000 1.203 46 Q HN 0.399 nan 8.270 nan 0.000 0.415 47 L N 2.017 123.270 121.223 0.051 0.000 2.436 47 L HA 0.256 4.596 4.340 0.000 0.000 0.265 47 L C 1.184 177.979 176.870 -0.124 0.000 1.168 47 L CA -0.260 54.562 54.840 -0.030 0.000 0.815 47 L CB 0.578 42.643 42.059 0.010 0.000 1.109 47 L HN 0.985 nan 8.230 nan 0.000 0.462 48 A N 2.388 125.011 122.820 -0.330 0.000 2.168 48 A HA 0.029 4.349 4.320 0.000 0.000 0.215 48 A C 0.220 177.676 177.584 -0.212 0.000 1.152 48 A CA 0.956 52.813 52.037 -0.301 0.000 0.716 48 A CB -0.542 18.232 19.000 -0.377 0.000 0.794 48 A HN 0.736 nan 8.150 nan 0.000 0.465 49 Y N -5.030 115.261 120.300 -0.015 0.000 2.662 49 Y HA 0.523 5.073 4.550 0.000 0.000 0.334 49 Y C -3.208 172.665 175.900 -0.044 0.000 1.185 49 Y CA -2.528 55.528 58.100 -0.072 0.000 1.074 49 Y CB 0.833 39.262 38.460 -0.052 0.000 1.330 49 Y HN -0.135 nan 8.280 nan 0.000 0.458 50 P HA 0.163 nan 4.420 nan 0.000 0.268 50 P C -0.567 176.872 177.300 0.231 0.000 1.485 50 P CA 0.632 63.850 63.100 0.198 0.000 1.102 50 P CB 0.672 32.424 31.700 0.087 0.000 1.501 51 I N 3.215 123.959 120.570 0.290 0.000 2.312 51 I HA 0.185 4.355 4.170 0.000 0.000 0.291 51 I C 0.453 176.656 176.117 0.144 0.000 1.031 51 I CA -0.146 61.285 61.300 0.219 0.000 1.293 51 I CB -0.074 38.106 38.000 0.300 0.000 1.403 51 I HN 0.252 nan 8.210 nan 0.000 0.484 52 N N 6.010 124.765 118.700 0.092 0.000 2.783 52 N HA -0.243 4.497 4.740 0.000 0.000 0.247 52 N C -0.626 174.941 175.510 0.094 0.000 1.089 52 N CA 1.363 54.454 53.050 0.068 0.000 0.690 52 N CB -0.483 38.036 38.487 0.054 0.000 0.991 52 N HN 0.807 nan 8.380 nan 0.000 0.552 53 K N -0.127 120.340 120.400 0.112 0.000 7.055 53 K HA -0.182 4.138 4.320 0.000 0.000 0.623 53 K C -0.444 176.269 176.600 0.187 0.000 2.571 53 K CA 0.682 57.050 56.287 0.135 0.000 1.982 53 K CB -0.548 32.012 32.500 0.100 0.000 2.344 53 K HN 0.588 nan 8.250 nan 0.000 0.202 54 L N 2.512 123.867 121.223 0.220 0.000 0.585 54 L HA -0.231 4.109 4.340 0.000 0.000 0.356 54 L C -0.006 177.058 176.870 0.324 0.000 0.973 54 L CA 1.789 56.724 54.840 0.157 0.000 1.223 54 L CB -0.427 41.662 42.059 0.049 0.000 0.012 54 L HN 1.059 nan 8.230 nan 0.000 0.091 55 H N 1.024 120.128 119.070 0.057 0.000 2.624 55 H HA 0.518 5.074 4.556 0.000 0.000 0.233 55 H C -0.418 174.927 175.328 0.029 0.000 1.376 55 H CA -0.403 55.674 56.048 0.048 0.000 1.137 55 H CB 0.202 29.989 29.762 0.042 0.000 1.867 55 H HN 0.351 nan 8.280 nan 0.000 0.547 56 K N 1.324 121.748 120.400 0.041 0.000 2.705 56 K HA 0.647 4.967 4.320 0.000 0.000 0.238 56 K C -0.760 175.865 176.600 0.042 0.000 0.996 56 K CA -0.325 55.968 56.287 0.011 0.000 1.007 56 K CB 2.348 34.811 32.500 -0.062 0.000 1.206 56 K HN 0.396 nan 8.250 nan 0.000 0.488 57 A N 1.540 124.435 122.820 0.125 0.000 2.281 57 A HA 0.452 4.772 4.320 0.000 0.000 0.329 57 A C -1.139 176.597 177.584 0.255 0.000 1.122 57 A CA -0.545 51.591 52.037 0.165 0.000 0.850 57 A CB 0.548 19.634 19.000 0.144 0.000 1.207 57 A HN 0.824 nan 8.150 nan 0.000 0.495 58 H N 0.630 119.769 119.070 0.115 0.000 2.645 58 H HA 0.488 5.044 4.556 0.000 0.000 0.257 58 H C -1.184 174.201 175.328 0.096 0.000 1.269 58 H CA -0.545 55.581 56.048 0.131 0.000 1.409 58 H CB -0.030 29.764 29.762 0.054 0.000 1.434 58 H HN 0.608 nan 8.280 nan 0.000 0.505 59 Y N 2.369 122.718 120.300 0.081 0.000 2.385 59 Y HA 0.274 4.824 4.550 0.000 0.000 0.346 59 Y C 0.259 176.116 175.900 -0.071 0.000 1.270 59 Y CA -0.323 57.724 58.100 -0.089 0.000 1.472 59 Y CB 0.662 38.989 38.460 -0.221 0.000 1.354 59 Y HN 0.247 nan 8.280 nan 0.000 0.611 60 V N 2.892 122.702 119.914 -0.173 0.000 3.000 60 V HA 0.255 4.375 4.120 0.000 0.000 0.300 60 V C -0.922 175.066 176.094 -0.177 0.000 1.251 60 V CA -1.060 61.089 62.300 -0.252 0.000 0.972 60 V CB 2.336 33.668 31.823 -0.818 0.000 1.065 60 V HN 0.474 nan 8.190 nan 0.000 0.431 61 L N 2.453 123.720 121.223 0.074 0.000 2.304 61 L HA 0.645 4.985 4.340 0.000 0.000 0.268 61 L C 0.252 177.230 176.870 0.181 0.000 1.010 61 L CA -0.205 54.724 54.840 0.148 0.000 0.813 61 L CB 1.976 44.186 42.059 0.253 0.000 1.315 61 L HN 0.892 nan 8.230 nan 0.000 0.445 62 M N 0.337 120.057 119.600 0.199 0.000 1.788 62 M HA 0.223 4.703 4.480 0.000 0.000 0.181 62 M C 0.375 176.787 176.300 0.187 0.000 1.472 62 M CA 0.504 55.937 55.300 0.221 0.000 0.866 62 M CB 0.123 32.888 32.600 0.275 0.000 1.577 62 M HN 0.597 nan 8.290 nan 0.000 0.593 63 N N -0.239 118.562 118.700 0.170 0.000 2.732 63 N HA -0.141 4.599 4.740 0.000 0.000 0.250 63 N C -0.582 175.001 175.510 0.122 0.000 1.097 63 N CA 0.782 53.916 53.050 0.139 0.000 0.812 63 N CB -1.470 37.099 38.487 0.137 0.000 1.148 63 N HN 0.266 nan 8.380 nan 0.000 0.572 64 V N 0.469 120.467 119.914 0.139 0.000 3.209 64 V HA -0.047 4.073 4.120 0.000 0.000 0.305 64 V C 1.020 177.141 176.094 0.046 0.000 1.127 64 V CA 0.609 62.959 62.300 0.083 0.000 1.235 64 V CB 1.138 33.041 31.823 0.133 0.000 0.987 64 V HN 0.251 nan 8.190 nan 0.000 0.499 65 E N 1.705 121.844 120.200 -0.101 0.000 2.675 65 E HA 0.606 4.956 4.350 0.000 0.000 0.236 65 E C -0.638 175.886 176.600 -0.128 0.000 1.059 65 E CA -0.274 56.029 56.400 -0.162 0.000 0.775 65 E CB 0.940 30.405 29.700 -0.393 0.000 1.356 65 E HN 0.872 nan 8.360 nan 0.000 0.403 66 A N 3.912 126.698 122.820 -0.057 0.000 2.435 66 A HA 0.771 5.091 4.320 0.000 0.000 0.296 66 A C -2.659 174.909 177.584 -0.027 0.000 1.147 66 A CA -1.682 50.345 52.037 -0.016 0.000 0.775 66 A CB 1.255 20.287 19.000 0.054 0.000 1.340 66 A HN 0.435 nan 8.150 nan 0.000 0.427 67 P HA 0.035 nan 4.420 nan 0.000 0.271 67 P C 0.366 177.711 177.300 0.074 0.000 1.233 67 P CA 0.171 63.273 63.100 0.005 0.000 0.764 67 P CB 0.822 32.523 31.700 0.002 0.000 0.825 68 Q N 3.045 122.916 119.800 0.117 0.000 2.207 68 Q HA -0.297 4.043 4.340 0.000 0.000 0.215 68 Q C 1.238 177.292 176.000 0.089 0.000 1.006 68 Q CA 2.014 57.932 55.803 0.192 0.000 0.903 68 Q CB -0.988 27.853 28.738 0.171 0.000 0.947 68 Q HN 0.484 nan 8.270 nan 0.000 0.414 69 E N 0.602 120.832 120.200 0.050 0.000 2.108 69 E HA -0.264 4.086 4.350 0.000 0.000 0.203 69 E C 2.229 178.835 176.600 0.011 0.000 1.022 69 E CA 2.315 58.729 56.400 0.023 0.000 0.823 69 E CB -0.389 29.320 29.700 0.015 0.000 0.744 69 E HN 0.602 nan 8.360 nan 0.000 0.456 70 V N -1.034 118.891 119.914 0.018 0.000 2.725 70 V HA -0.052 4.068 4.120 0.000 0.000 0.247 70 V C 2.221 178.298 176.094 -0.028 0.000 1.058 70 V CA 0.782 63.081 62.300 -0.002 0.000 1.080 70 V CB -0.364 31.464 31.823 0.009 0.000 0.713 70 V HN 0.081 nan 8.190 nan 0.000 0.465 71 I N 2.120 122.693 120.570 0.004 0.000 2.423 71 I HA -0.203 3.967 4.170 0.000 0.000 0.254 71 I C 1.882 177.909 176.117 -0.149 0.000 1.151 71 I CA 1.766 63.033 61.300 -0.055 0.000 1.421 71 I CB -0.544 37.468 38.000 0.020 0.000 1.079 71 I HN 0.348 nan 8.210 nan 0.000 0.431 72 D N 0.268 120.607 120.400 -0.102 0.000 2.097 72 D HA -0.175 4.465 4.640 0.000 0.000 0.197 72 D C 2.121 178.332 176.300 -0.148 0.000 0.984 72 D CA 1.295 55.223 54.000 -0.120 0.000 0.826 72 D CB -0.035 40.725 40.800 -0.066 0.000 0.973 72 D HN 0.456 nan 8.370 nan 0.000 0.460 73 E N 0.154 120.284 120.200 -0.117 0.000 2.097 73 E HA -0.184 4.166 4.350 0.000 0.000 0.196 73 E C 2.071 178.543 176.600 -0.212 0.000 1.000 73 E CA 0.511 56.844 56.400 -0.112 0.000 0.804 73 E CB -0.186 29.470 29.700 -0.073 0.000 0.740 73 E HN 0.295 nan 8.360 nan 0.000 0.454 74 L N 1.502 122.537 121.223 -0.314 0.000 2.109 74 L HA -0.112 4.228 4.340 0.000 0.000 0.207 74 L C 2.258 178.597 176.870 -0.886 0.000 1.086 74 L CA 1.803 56.280 54.840 -0.606 0.000 0.760 74 L CB -0.457 41.253 42.059 -0.581 0.000 0.910 74 L HN 0.037 nan 8.230 nan 0.000 0.437 75 E N 0.344 120.213 120.200 -0.552 0.000 2.267 75 E HA -0.185 4.165 4.350 0.000 0.000 0.197 75 E C 1.614 178.001 176.600 -0.356 0.000 0.998 75 E CA 2.014 58.157 56.400 -0.429 0.000 0.830 75 E CB -0.139 29.413 29.700 -0.247 0.000 0.751 75 E HN 0.621 nan 8.360 nan 0.000 0.491 76 T N -3.266 111.092 114.554 -0.326 0.000 3.014 76 T HA 0.015 4.365 4.350 0.000 0.000 0.250 76 T C 1.771 176.368 174.700 -0.172 0.000 1.060 76 T CA 0.522 62.483 62.100 -0.232 0.000 1.040 76 T CB -0.347 68.450 68.868 -0.120 0.000 0.971 76 T HN 0.231 nan 8.240 nan 0.000 0.497 77 T N 0.452 114.856 114.554 -0.249 0.000 2.915 77 T HA 0.047 4.397 4.350 0.000 0.000 0.269 77 T C 1.636 176.334 174.700 -0.003 0.000 1.071 77 T CA 0.537 62.582 62.100 -0.092 0.000 1.132 77 T CB -0.988 67.761 68.868 -0.198 0.000 0.878 77 T HN 0.444 nan 8.240 nan 0.000 0.479 78 F N 1.919 121.794 119.950 -0.125 0.000 2.075 78 F HA -0.018 4.509 4.527 0.000 0.000 0.297 78 F C 2.804 178.552 175.800 -0.087 0.000 1.113 78 F CA 0.278 58.202 58.000 -0.127 0.000 1.218 78 F CB -0.144 38.742 39.000 -0.189 0.000 0.984 78 F HN -0.033 nan 8.300 nan 0.000 0.472 79 R N -0.078 120.438 120.500 0.028 0.000 2.285 79 R HA -0.087 4.253 4.340 0.000 0.000 0.213 79 R C 0.344 176.547 176.300 -0.162 0.000 1.068 79 R CA 0.610 56.629 56.100 -0.135 0.000 1.004 79 R CB -1.067 29.046 30.300 -0.311 0.000 0.873 79 R HN 0.222 nan 8.270 nan 0.000 0.467 80 F N 0.649 120.613 119.950 0.024 0.000 2.983 80 F HA 0.267 4.794 4.527 0.000 0.000 0.307 80 F C -0.012 175.806 175.800 0.030 0.000 1.218 80 F CA -1.504 56.503 58.000 0.012 0.000 1.323 80 F CB -0.257 38.737 39.000 -0.011 0.000 0.989 80 F HN -0.082 nan 8.300 nan 0.000 0.509 81 N N -0.066 118.757 118.700 0.204 0.000 2.932 81 N HA 0.096 4.836 4.740 0.000 0.000 0.242 81 N C 0.211 175.782 175.510 0.101 0.000 1.351 81 N CA -0.121 53.019 53.050 0.149 0.000 0.785 81 N CB 0.512 39.101 38.487 0.171 0.000 1.501 81 N HN -0.115 nan 8.380 nan 0.000 0.584 82 D N 1.568 122.011 120.400 0.072 0.000 2.218 82 D HA -0.172 4.468 4.640 0.000 0.000 0.194 82 D C 0.696 177.004 176.300 0.013 0.000 1.007 82 D CA 1.663 55.680 54.000 0.028 0.000 0.879 82 D CB -0.128 40.677 40.800 0.009 0.000 0.918 82 D HN 0.654 nan 8.370 nan 0.000 0.449 83 A N 0.667 123.515 122.820 0.047 0.000 3.052 83 A HA 0.401 4.721 4.320 0.000 0.000 0.266 83 A C 0.023 177.667 177.584 0.100 0.000 1.855 83 A CA 0.025 52.105 52.037 0.072 0.000 1.473 83 A CB -0.289 18.767 19.000 0.093 0.000 1.038 83 A HN 0.057 nan 8.150 nan 0.000 0.619 84 V N 1.064 121.021 119.914 0.072 0.000 3.265 84 V HA 0.457 4.577 4.120 0.000 0.000 0.275 84 V C -1.125 174.983 176.094 0.023 0.000 1.684 84 V CA -0.560 61.776 62.300 0.061 0.000 1.032 84 V CB 1.637 33.487 31.823 0.045 0.000 1.250 84 V HN 0.550 nan 8.190 nan 0.000 0.468 85 I N 1.025 121.591 120.570 -0.006 0.000 4.425 85 I HA 0.566 4.736 4.170 0.000 0.000 0.215 85 I C 0.145 176.224 176.117 -0.062 0.000 0.887 85 I CA -1.221 60.068 61.300 -0.018 0.000 1.645 85 I CB 0.636 38.640 38.000 0.006 0.000 1.175 85 I HN 0.426 nan 8.210 nan 0.000 0.375 86 R N 1.898 122.358 120.500 -0.067 0.000 2.638 86 R HA 0.167 4.507 4.340 0.000 0.000 0.268 86 R C -0.373 175.841 176.300 -0.144 0.000 1.006 86 R CA 0.474 56.523 56.100 -0.086 0.000 1.088 86 R CB 0.282 30.538 30.300 -0.072 0.000 0.950 86 R HN 0.634 nan 8.270 nan 0.000 0.419 87 S N 2.897 118.526 115.700 -0.118 0.000 2.536 87 S HA 0.598 5.068 4.470 0.000 0.000 0.271 87 S C -0.912 173.648 174.600 -0.066 0.000 1.134 87 S CA -0.861 57.258 58.200 -0.136 0.000 0.897 87 S CB 1.615 64.689 63.200 -0.210 0.000 1.094 87 S HN 0.578 nan 8.310 nan 0.000 0.473 88 M N 3.680 123.251 119.600 -0.049 0.000 2.658 88 M HA 0.796 5.276 4.480 0.000 0.000 0.295 88 M C -1.968 174.336 176.300 0.005 0.000 1.248 88 M CA -0.764 54.522 55.300 -0.023 0.000 0.843 88 M CB 2.157 34.735 32.600 -0.036 0.000 1.749 88 M HN 0.718 nan 8.290 nan 0.000 0.464 89 V N 4.142 124.048 119.914 -0.013 0.000 2.735 89 V HA 0.335 4.455 4.120 0.000 0.000 0.276 89 V C -1.385 174.679 176.094 -0.050 0.000 1.083 89 V CA -0.253 62.026 62.300 -0.034 0.000 0.923 89 V CB 1.689 33.456 31.823 -0.093 0.000 1.053 89 V HN 1.054 nan 8.190 nan 0.000 0.471 90 M N 4.810 124.414 119.600 0.008 0.000 2.321 90 M HA 0.761 5.241 4.480 0.000 0.000 0.216 90 M C 0.108 176.495 176.300 0.146 0.000 0.937 90 M CA -0.544 54.783 55.300 0.045 0.000 1.636 90 M CB 1.090 33.717 32.600 0.045 0.000 1.144 90 M HN 0.802 nan 8.290 nan 0.000 0.821 91 R N -1.859 118.738 120.500 0.162 0.000 2.716 91 R HA 0.606 4.946 4.340 0.000 0.000 0.271 91 R C -0.391 175.964 176.300 0.092 0.000 1.028 91 R CA -0.297 55.947 56.100 0.241 0.000 0.883 91 R CB -0.087 30.399 30.300 0.310 0.000 1.250 91 R HN 0.704 nan 8.270 nan 0.000 0.465 92 T N 1.156 115.751 114.554 0.067 0.000 4.020 92 T HA -0.300 4.050 4.350 0.000 0.000 0.128 92 T C -0.022 174.625 174.700 -0.088 0.000 1.679 92 T CA 1.771 63.872 62.100 0.000 0.000 0.878 92 T CB -0.841 68.041 68.868 0.024 0.000 1.020 92 T HN 0.864 nan 8.240 nan 0.000 0.391 93 K N 0.478 120.835 120.400 -0.072 0.000 3.512 93 K HA -0.174 4.146 4.320 0.000 0.000 0.309 93 K C 0.088 176.704 176.600 0.027 0.000 1.350 93 K CA 1.657 57.916 56.287 -0.047 0.000 0.960 93 K CB -2.348 30.142 32.500 -0.016 0.000 1.290 93 K HN 1.078 nan 8.250 nan 0.000 0.454 94 H N -0.830 118.224 119.070 -0.026 0.000 3.779 94 H HA -0.033 4.523 4.556 0.000 0.000 0.326 94 H C 0.342 175.632 175.328 -0.064 0.000 0.891 94 H CA 0.077 56.141 56.048 0.027 0.000 0.974 94 H CB -0.435 29.367 29.762 0.066 0.000 1.425 94 H HN 0.549 nan 8.280 nan 0.000 0.346 95 A N 3.329 126.144 122.820 -0.008 0.000 2.212 95 A HA 0.015 4.335 4.320 0.000 0.000 0.321 95 A C 0.633 178.263 177.584 0.076 0.000 0.822 95 A CA 1.066 53.130 52.037 0.045 0.000 1.377 95 A CB -0.191 19.111 19.000 0.503 0.000 0.654 95 A HN 0.430 nan 8.150 nan 0.000 0.282 96 V N 3.418 123.356 119.914 0.040 0.000 2.644 96 V HA 0.650 4.770 4.120 0.000 0.000 0.295 96 V C 0.664 176.806 176.094 0.079 0.000 1.053 96 V CA 0.136 62.471 62.300 0.058 0.000 0.987 96 V CB 1.781 33.635 31.823 0.052 0.000 1.006 96 V HN 0.932 nan 8.190 nan 0.000 0.472 97 T N 3.771 118.362 114.554 0.062 0.000 3.298 97 T HA 0.479 4.829 4.350 0.000 0.000 0.318 97 T C -0.105 174.616 174.700 0.035 0.000 1.165 97 T CA -0.473 61.661 62.100 0.056 0.000 1.557 97 T CB 0.137 69.031 68.868 0.044 0.000 0.898 97 T HN 0.978 nan 8.240 nan 0.000 0.585 98 E N 1.012 121.234 120.200 0.036 0.000 3.427 98 E HA 0.521 4.871 4.350 0.000 0.000 0.167 98 E C -0.586 176.016 176.600 0.003 0.000 1.742 98 E CA -0.703 55.703 56.400 0.010 0.000 1.262 98 E CB -0.277 29.428 29.700 0.009 0.000 2.092 98 E HN 0.795 nan 8.360 nan 0.000 0.922 99 A N 1.280 124.110 122.820 0.016 0.000 1.888 99 A HA 0.119 4.439 4.320 0.000 0.000 0.243 99 A C 0.376 177.882 177.584 -0.132 0.000 1.351 99 A CA 0.759 52.814 52.037 0.030 0.000 0.702 99 A CB -2.055 17.034 19.000 0.148 0.000 1.185 99 A HN 1.435 nan 8.150 nan 0.000 0.265 100 S N 0.000 115.620 115.700 -0.134 0.000 2.498 100 S HA 0.000 4.470 4.470 0.000 0.000 0.327 100 S CA 0.000 58.065 58.200 -0.226 0.000 1.107 100 S CB 0.000 62.900 63.200 -0.500 0.000 0.593 100 S HN 0.000 nan 8.310 nan 0.000 0.517