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 2d7n_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGLRP FNLVIPFAVQ KGELTGEVRM PSGKTARPNI TDNKDGTITV DATA SEQUENCE RYAPTEKGLH QMGIKYDGNH IPGSPLQFYV DAINSRHSGP SSG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.964 3.960 0.006 0.000 0.244 1 G C 0.000 174.902 174.900 0.004 0.000 0.946 1 G CA 0.000 45.103 45.100 0.005 0.000 0.502 2 S N 1.278 116.980 115.700 0.004 0.000 2.687 2 S HA 0.246 4.718 4.470 0.003 0.000 0.283 2 S C -0.833 173.768 174.600 0.002 0.000 1.170 2 S CA -0.482 57.720 58.200 0.003 0.000 1.008 2 S CB 1.946 65.148 63.200 0.003 0.000 1.026 2 S HN 0.109 8.422 8.310 0.004 0.000 0.541 3 S N 0.978 116.679 115.700 0.001 0.000 2.664 3 S HA 0.248 4.718 4.470 0.000 0.000 0.262 3 S C -0.256 174.344 174.600 0.000 0.000 1.229 3 S CA -0.288 57.913 58.200 0.001 0.000 1.151 3 S CB 0.987 64.188 63.200 0.001 0.000 1.054 3 S HN 0.079 8.390 8.310 0.001 0.000 0.483 4 G N 6.317 115.117 108.800 -0.001 0.000 1.960 4 G HA2 -0.121 3.838 3.960 -0.001 0.000 0.066 4 G HA3 -0.121 3.838 3.960 -0.001 0.000 0.066 4 G C -0.952 173.947 174.900 -0.003 0.000 0.709 4 G CA 0.260 45.359 45.100 -0.001 0.000 1.109 4 G HN 0.458 8.747 8.290 -0.001 0.000 0.343 5 S N 3.304 119.002 115.700 -0.002 0.000 3.024 5 S HA 0.092 4.559 4.470 -0.005 0.000 0.316 5 S C 0.621 175.218 174.600 -0.004 0.000 1.197 5 S CA -0.272 57.926 58.200 -0.003 0.000 1.097 5 S CB -1.065 62.134 63.200 -0.001 0.000 1.471 5 S HN 0.053 8.363 8.310 -0.001 0.000 0.543 6 S N 6.714 122.410 115.700 -0.007 0.000 2.371 6 S HA 0.030 4.497 4.470 -0.006 0.000 0.219 6 S C -0.566 174.027 174.600 -0.012 0.000 1.040 6 S CA 0.872 59.066 58.200 -0.009 0.000 0.958 6 S CB 0.696 63.889 63.200 -0.012 0.000 0.860 6 S HN -0.229 8.076 8.310 -0.009 0.000 0.487 7 G N 1.174 109.963 108.800 -0.017 0.000 3.168 7 G HA2 -0.317 3.629 3.960 -0.023 0.000 0.268 7 G HA3 -0.317 3.636 3.960 -0.013 0.000 0.268 7 G C -2.167 172.718 174.900 -0.025 0.000 0.800 7 G CA -0.130 44.958 45.100 -0.019 0.000 0.765 7 G HN 0.030 8.309 8.290 -0.018 0.000 0.368 8 L N 2.377 123.577 121.223 -0.038 0.000 2.406 8 L HA 0.294 4.761 4.340 -0.033 -0.148 0.272 8 L C -0.236 176.608 176.870 -0.044 0.000 0.980 8 L CA -1.599 53.213 54.840 -0.046 0.000 0.831 8 L CB 1.999 44.016 42.059 -0.070 0.000 1.253 8 L HN -0.025 8.179 8.230 -0.043 0.000 0.406 9 R N 5.065 125.555 120.500 -0.018 0.000 2.640 9 R HA -0.031 4.300 4.340 -0.015 0.000 0.270 9 R C -1.268 175.035 176.300 0.004 0.000 1.024 9 R CA -0.266 55.832 56.100 -0.003 0.000 1.085 9 R CB -0.651 29.659 30.300 0.017 0.000 0.963 9 R HN -0.065 8.199 8.270 -0.010 0.000 0.426 10 P HA 0.037 4.517 4.420 -0.058 -0.095 0.273 10 P C -1.476 175.891 177.300 0.110 0.000 1.250 10 P CA -0.833 62.267 63.100 0.000 0.000 0.793 10 P CB 0.860 32.546 31.700 -0.023 0.000 1.011 11 F N 2.477 122.385 119.950 -0.069 0.000 2.293 11 F HA 0.171 4.677 4.527 -0.034 0.000 0.370 11 F C -2.261 173.499 175.800 -0.068 0.000 1.090 11 F CA -1.885 56.077 58.000 -0.063 0.000 1.133 11 F CB 1.263 40.184 39.000 -0.132 0.000 1.360 11 F HN 0.245 8.627 8.300 0.136 0.000 0.489 12 N N 7.691 126.178 118.700 -0.355 0.000 2.476 12 N HA 0.633 5.443 4.740 -0.256 -0.223 0.257 12 N C -1.357 173.893 175.510 -0.434 0.000 0.970 12 N CA -1.690 51.173 53.050 -0.312 0.000 0.938 12 N CB 0.810 39.205 38.487 -0.153 0.000 1.144 12 N HN -0.167 8.041 8.380 -0.286 0.000 0.500 13 L N 2.525 123.479 121.223 -0.449 0.000 2.434 13 L HA 0.484 4.657 4.340 -0.279 0.000 0.260 13 L C -2.262 174.496 176.870 -0.187 0.000 0.983 13 L CA -0.432 54.193 54.840 -0.358 0.000 0.820 13 L CB 4.487 46.232 42.059 -0.523 0.000 1.361 13 L HN 0.048 8.044 8.230 -0.389 0.000 0.410 14 V N 5.505 125.350 119.914 -0.115 0.000 2.350 14 V HA 0.639 4.959 4.120 -0.048 -0.228 0.285 14 V C -0.355 175.723 176.094 -0.027 0.000 1.014 14 V CA -1.374 60.892 62.300 -0.056 0.000 0.831 14 V CB 1.078 32.876 31.823 -0.041 0.000 1.000 14 V HN 0.224 8.344 8.190 -0.117 0.000 0.433 15 I N 8.388 128.959 120.570 0.001 0.000 2.365 15 I HA 0.346 4.523 4.170 0.012 0.000 0.291 15 I C -1.396 174.760 176.117 0.064 0.000 1.004 15 I CA -3.217 58.100 61.300 0.027 0.000 1.311 15 I CB 1.544 39.565 38.000 0.035 0.000 1.401 15 I HN 0.412 8.625 8.210 0.005 0.000 0.491 16 P HA 0.033 4.487 4.420 0.057 0.000 0.259 16 P C -1.812 175.592 177.300 0.174 0.000 1.635 16 P CA -0.250 62.897 63.100 0.077 0.000 1.199 16 P CB -1.585 30.144 31.700 0.048 0.000 1.850 17 F N 4.879 124.796 119.950 -0.055 0.000 2.653 17 F HA 0.056 4.522 4.527 -0.101 0.000 0.327 17 F C -2.359 173.382 175.800 -0.098 0.000 1.195 17 F CA -0.922 57.022 58.000 -0.092 0.000 0.993 17 F CB 3.058 41.996 39.000 -0.104 0.000 1.259 17 F HN -0.386 7.982 8.300 0.151 0.023 0.478 18 A N 6.998 129.527 122.820 -0.485 0.000 2.445 18 A HA 0.015 4.107 4.320 -0.247 0.079 0.242 18 A C -1.622 175.575 177.584 -0.645 0.000 1.075 18 A CA 0.142 51.917 52.037 -0.438 0.000 0.777 18 A CB 0.834 19.649 19.000 -0.309 0.000 1.013 18 A HN 0.039 7.954 8.150 -0.392 0.000 0.493 19 V N 1.792 121.526 119.914 -0.299 0.000 2.624 19 V HA 0.064 4.102 4.120 -0.137 0.000 0.294 19 V C -1.620 174.455 176.094 -0.030 0.000 1.077 19 V CA -0.097 62.122 62.300 -0.134 0.000 0.905 19 V CB 1.149 32.961 31.823 -0.018 0.000 1.025 19 V HN 0.007 8.080 8.190 -0.195 0.000 0.440 20 Q N 6.811 126.615 119.800 0.008 0.000 2.474 20 Q HA 0.285 4.623 4.340 -0.003 0.000 0.191 20 Q C 0.876 176.887 176.000 0.019 0.000 0.700 20 Q CA 0.883 56.689 55.803 0.004 0.000 0.849 20 Q CB 1.383 30.113 28.738 -0.013 0.000 1.232 20 Q HN 0.554 8.849 8.270 0.043 0.000 0.563 21 K N 1.575 121.993 120.400 0.031 0.000 3.101 21 K HA 0.206 4.523 4.320 -0.005 0.000 0.229 21 K C -0.865 175.723 176.600 -0.019 0.000 1.232 21 K CA -0.293 55.999 56.287 0.008 0.000 1.210 21 K CB -0.651 31.853 32.500 0.007 0.000 1.284 21 K HN 0.233 8.510 8.250 0.045 0.000 0.448 22 G N -0.545 108.235 108.800 -0.035 0.000 2.704 22 G HA2 0.085 3.875 3.960 -0.283 0.000 0.293 22 G HA3 0.085 3.732 3.960 -0.521 0.000 0.293 22 G C -2.494 172.292 174.900 -0.189 0.000 1.421 22 G CA 0.067 45.014 45.100 -0.256 0.000 0.870 22 G HN -0.548 7.673 8.290 0.018 0.080 0.492 23 E N 0.248 120.284 120.200 -0.272 0.000 2.191 23 E HA 0.233 4.557 4.350 -0.044 0.000 0.278 23 E C -1.589 174.973 176.600 -0.063 0.000 0.972 23 E CA -1.120 55.211 56.400 -0.115 0.000 0.804 23 E CB 1.724 31.367 29.700 -0.094 0.000 1.110 23 E HN 0.211 8.339 8.360 -0.386 0.000 0.394 24 L N 6.958 128.219 121.223 0.063 0.000 2.298 24 L HA 0.586 5.235 4.340 0.187 -0.196 0.284 24 L C -0.412 176.504 176.870 0.076 0.000 1.013 24 L CA -0.957 53.969 54.840 0.144 0.000 0.824 24 L CB 2.065 44.257 42.059 0.222 0.000 1.221 24 L HN 0.340 8.603 8.230 0.055 0.000 0.418 25 T N 2.923 117.509 114.554 0.054 0.000 2.932 25 T HA 0.342 4.709 4.350 0.029 0.000 0.289 25 T C -1.261 173.452 174.700 0.022 0.000 1.039 25 T CA -2.010 60.105 62.100 0.025 0.000 1.024 25 T CB 3.188 72.055 68.868 -0.001 0.000 1.090 25 T HN -0.045 8.231 8.240 0.060 0.000 0.496 26 G N -1.353 107.457 108.800 0.015 0.000 2.682 26 G HA2 0.375 4.534 3.960 0.002 0.000 0.290 26 G HA3 0.375 4.344 3.960 0.016 0.000 0.290 26 G C -3.291 171.609 174.900 0.000 0.000 1.425 26 G CA -0.465 44.641 45.100 0.009 0.000 0.807 26 G HN -0.221 8.079 8.290 0.016 0.000 0.482 27 E N -1.327 118.867 120.200 -0.009 0.000 2.363 27 E HA 0.274 4.613 4.350 -0.018 0.000 0.281 27 E C -2.458 174.114 176.600 -0.047 0.000 0.953 27 E CA -0.697 55.692 56.400 -0.019 0.000 0.778 27 E CB 4.108 33.806 29.700 -0.003 0.000 1.220 27 E HN -0.371 7.986 8.360 -0.005 0.000 0.431 28 V N 3.608 123.469 119.914 -0.089 0.000 2.667 28 V HA 0.720 5.010 4.120 -0.087 -0.222 0.308 28 V C -1.688 174.381 176.094 -0.041 0.000 1.048 28 V CA -1.887 60.327 62.300 -0.143 0.000 0.928 28 V CB 3.349 34.858 31.823 -0.523 0.000 1.004 28 V HN 0.658 8.704 8.190 -0.067 0.104 0.444 29 R N 6.110 126.608 120.500 -0.004 0.000 2.388 29 R HA 0.520 4.988 4.340 0.016 -0.118 0.314 29 R C -1.028 175.271 176.300 -0.002 0.000 0.959 29 R CA -1.989 54.113 56.100 0.003 0.000 0.851 29 R CB 1.777 32.062 30.300 -0.023 0.000 1.168 29 R HN 0.130 8.402 8.270 0.003 0.000 0.472 30 M N 5.042 124.668 119.600 0.043 0.000 2.288 30 M HA 0.747 5.062 4.480 -0.275 0.000 0.334 30 M C -0.968 175.217 176.300 -0.192 0.000 1.150 30 M CA -1.594 53.673 55.300 -0.055 0.000 1.118 30 M CB -0.255 32.433 32.600 0.145 0.000 1.501 30 M HN -0.059 8.270 8.290 0.065 0.000 0.462 31 P HA 0.062 4.370 4.420 -0.187 0.000 0.234 31 P C -0.112 177.121 177.300 -0.112 0.000 1.167 31 P CA 1.318 64.287 63.100 -0.218 0.000 0.763 31 P CB -0.131 31.413 31.700 -0.260 0.000 0.835 32 S N -1.428 114.226 115.700 -0.077 0.000 2.383 32 S HA -0.069 4.380 4.470 -0.035 0.000 0.227 32 S C 0.897 175.482 174.600 -0.026 0.000 1.026 32 S CA 1.858 60.038 58.200 -0.033 0.000 0.981 32 S CB 0.484 63.681 63.200 -0.004 0.000 0.818 32 S HN -0.025 8.164 8.310 -0.081 0.072 0.472 33 G N -0.996 107.789 108.800 -0.025 0.000 2.161 33 G HA2 -0.149 3.796 3.960 -0.025 0.000 0.140 33 G HA3 -0.149 3.803 3.960 -0.014 0.000 0.140 33 G C -1.208 173.689 174.900 -0.004 0.000 1.040 33 G CA -0.403 44.686 45.100 -0.018 0.000 0.735 33 G HN -0.468 7.803 8.290 -0.031 0.000 0.496 34 K N -1.306 119.097 120.400 0.005 0.000 2.283 34 K HA 0.481 4.808 4.320 0.013 0.000 0.257 34 K C -2.604 174.013 176.600 0.028 0.000 1.066 34 K CA -1.758 54.540 56.287 0.019 0.000 0.891 34 K CB 3.131 35.649 32.500 0.030 0.000 1.438 34 K HN -0.663 7.588 8.250 0.002 0.000 0.464 35 T N -3.270 111.306 114.554 0.037 0.000 2.933 35 T HA 0.537 5.024 4.350 0.045 -0.110 0.305 35 T C -1.375 173.359 174.700 0.057 0.000 1.092 35 T CA -1.509 60.615 62.100 0.040 0.000 1.008 35 T CB 2.568 71.449 68.868 0.021 0.000 1.102 35 T HN -0.078 8.183 8.240 0.035 0.000 0.469 36 A N 3.688 126.550 122.820 0.069 0.000 2.393 36 A HA 0.371 4.740 4.320 0.081 0.000 0.306 36 A C -1.641 175.981 177.584 0.064 0.000 1.050 36 A CA -1.378 50.717 52.037 0.097 0.000 0.724 36 A CB 3.008 22.126 19.000 0.196 0.000 1.248 36 A HN 0.684 8.758 8.150 0.051 0.107 0.424 37 R N 5.141 125.680 120.500 0.064 0.000 2.316 37 R HA 0.172 4.524 4.340 0.020 0.000 0.314 37 R C -0.935 175.413 176.300 0.080 0.000 1.069 37 R CA -1.869 54.260 56.100 0.047 0.000 0.959 37 R CB -0.012 30.312 30.300 0.040 0.000 0.987 37 R HN 0.339 8.650 8.270 0.067 0.000 0.446 38 P HA 0.016 4.575 4.420 0.232 0.000 0.306 38 P C -1.369 175.988 177.300 0.095 0.000 1.301 38 P CA -0.484 62.680 63.100 0.105 0.000 0.744 38 P CB 0.668 32.380 31.700 0.019 0.000 1.400 39 N N -1.892 116.866 118.700 0.097 0.000 2.260 39 N HA 0.252 5.026 4.740 0.057 0.000 0.293 39 N C -1.673 173.871 175.510 0.056 0.000 1.058 39 N CA -0.061 53.029 53.050 0.068 0.000 0.824 39 N CB 4.343 42.868 38.487 0.064 0.000 1.551 39 N HN -0.133 8.319 8.380 0.120 0.000 0.475 40 I N 2.156 122.753 120.570 0.046 0.000 2.499 40 I HA 0.671 5.097 4.170 0.040 -0.232 0.288 40 I C -0.220 175.918 176.117 0.035 0.000 1.048 40 I CA -0.973 60.353 61.300 0.044 0.000 1.062 40 I CB 3.786 41.822 38.000 0.059 0.000 1.238 40 I HN 0.413 8.649 8.210 0.043 0.000 0.426 41 T N 9.011 123.581 114.554 0.027 0.000 3.029 41 T HA 0.193 4.555 4.350 0.020 0.000 0.346 41 T C -1.175 173.536 174.700 0.020 0.000 1.211 41 T CA -0.890 61.221 62.100 0.019 0.000 1.009 41 T CB -0.378 68.496 68.868 0.009 0.000 1.084 41 T HN 0.395 8.649 8.240 0.024 0.000 0.536 42 D N 7.027 127.442 120.400 0.025 0.000 2.412 42 D HA -0.154 4.503 4.640 0.029 0.000 0.257 42 D C 0.059 176.364 176.300 0.009 0.000 1.217 42 D CA 0.291 54.304 54.000 0.023 0.000 0.897 42 D CB 0.682 41.498 40.800 0.028 0.000 1.132 42 D HN 0.276 8.662 8.370 0.027 0.000 0.493 43 N N 7.243 125.944 118.700 0.002 0.000 2.392 43 N HA -0.073 4.665 4.740 -0.004 0.000 0.177 43 N C 0.066 175.569 175.510 -0.012 0.000 1.066 43 N CA 0.681 53.727 53.050 -0.005 0.000 0.895 43 N CB 0.582 39.064 38.487 -0.008 0.000 0.988 43 N HN -0.045 8.337 8.380 0.003 0.000 0.457 44 K N -3.867 116.522 120.400 -0.017 0.000 3.069 44 K HA -0.348 4.169 4.320 -0.036 -0.219 0.267 44 K C -1.194 175.388 176.600 -0.030 0.000 1.082 44 K CA 1.366 57.638 56.287 -0.026 0.000 0.782 44 K CB -2.616 29.874 32.500 -0.016 0.000 1.230 44 K HN -0.135 8.305 8.250 -0.016 -0.199 0.488 45 D N -2.544 117.836 120.400 -0.032 0.000 2.498 45 D HA 0.073 4.696 4.640 -0.028 0.000 0.223 45 D C 0.339 176.617 176.300 -0.037 0.000 1.125 45 D CA 0.416 54.398 54.000 -0.029 0.000 0.835 45 D CB 0.813 41.601 40.800 -0.020 0.000 1.086 45 D HN 0.195 8.526 8.370 -0.033 0.019 0.510 46 G N -1.373 107.396 108.800 -0.052 0.000 2.370 46 G HA2 -0.238 3.664 3.960 -0.096 0.000 0.174 46 G HA3 -0.238 3.695 3.960 -0.044 0.000 0.174 46 G C -1.851 173.024 174.900 -0.041 0.000 1.002 46 G CA -0.036 45.028 45.100 -0.061 0.000 0.730 46 G HN 0.079 8.336 8.290 -0.055 0.000 0.497 47 T N -4.545 109.993 114.554 -0.027 0.000 2.841 47 T HA 0.669 5.284 4.350 0.030 -0.247 0.296 47 T C -2.276 172.433 174.700 0.014 0.000 1.166 47 T CA -2.658 59.445 62.100 0.006 0.000 1.007 47 T CB 3.151 72.022 68.868 0.005 0.000 1.253 47 T HN -0.940 7.281 8.240 -0.032 0.000 0.511 48 I N -5.501 115.094 120.570 0.041 0.000 2.686 48 I HA 0.556 4.745 4.170 0.031 0.000 0.295 48 I C -2.374 173.756 176.117 0.022 0.000 1.114 48 I CA -1.858 59.470 61.300 0.046 0.000 1.038 48 I CB 3.647 41.706 38.000 0.099 0.000 1.238 48 I HN 0.259 8.498 8.210 0.050 0.000 0.420 49 T N 7.211 121.771 114.554 0.010 0.000 2.771 49 T HA 0.423 4.904 4.350 -0.034 -0.152 0.281 49 T C -0.709 173.985 174.700 -0.010 0.000 0.982 49 T CA -0.034 62.056 62.100 -0.015 0.000 0.978 49 T CB 1.250 70.106 68.868 -0.020 0.000 0.930 49 T HN -0.129 8.122 8.240 0.018 0.000 0.447 50 V N 8.085 127.974 119.914 -0.041 0.000 2.370 50 V HA 0.457 4.751 4.120 0.022 -0.160 0.283 50 V C -1.503 174.577 176.094 -0.023 0.000 1.023 50 V CA -0.620 61.671 62.300 -0.014 0.000 0.857 50 V CB 1.204 33.025 31.823 -0.004 0.000 0.985 50 V HN 1.093 9.234 8.190 -0.082 0.000 0.443 51 R N 7.094 127.621 120.500 0.044 0.000 2.476 51 R HA 0.842 5.449 4.340 0.036 -0.245 0.305 51 R C -1.943 174.457 176.300 0.166 0.000 0.965 51 R CA -1.638 54.501 56.100 0.065 0.000 0.867 51 R CB 2.920 33.236 30.300 0.027 0.000 1.176 51 R HN 0.918 9.113 8.270 0.058 0.109 0.447 52 Y N 4.763 125.094 120.300 0.051 0.000 2.492 52 Y HA 0.337 4.899 4.550 0.020 0.000 0.346 52 Y C -3.163 172.758 175.900 0.036 0.000 0.997 52 Y CA -1.575 56.544 58.100 0.032 0.000 1.025 52 Y CB 4.387 42.831 38.460 -0.026 0.000 1.263 52 Y HN -0.131 8.286 8.280 0.228 0.000 0.454 53 A N 7.786 130.182 122.820 -0.707 0.000 2.394 53 A HA 0.387 4.415 4.320 -0.486 0.000 0.333 53 A C -2.289 174.695 177.584 -1.001 0.000 1.397 53 A CA -3.872 47.774 52.037 -0.652 0.000 0.884 53 A CB -0.270 18.569 19.000 -0.269 0.000 1.147 53 A HN 0.091 7.995 8.150 -0.411 0.000 0.505 54 P HA -0.009 4.090 4.420 -0.536 0.000 0.271 54 P C -0.706 176.450 177.300 -0.240 0.000 1.216 54 P CA -0.533 62.194 63.100 -0.621 0.000 0.771 54 P CB 1.192 32.645 31.700 -0.412 0.000 0.864 55 T N 1.913 116.424 114.554 -0.072 0.000 3.040 55 T HA 0.020 4.337 4.350 -0.056 0.000 0.252 55 T C -0.719 173.987 174.700 0.010 0.000 1.064 55 T CA 1.623 63.709 62.100 -0.023 0.000 1.110 55 T CB 0.928 69.805 68.868 0.016 0.000 0.921 55 T HN 0.404 8.655 8.240 0.019 0.000 0.480 56 E N -1.603 118.637 120.200 0.068 0.000 2.336 56 E HA 0.179 4.540 4.350 0.018 0.000 0.267 56 E C -2.018 174.627 176.600 0.075 0.000 0.906 56 E CA -2.208 54.227 56.400 0.060 0.000 0.781 56 E CB 3.187 32.922 29.700 0.059 0.000 1.261 56 E HN -0.470 7.971 8.360 0.134 0.000 0.436 57 K N 0.390 120.781 120.400 -0.014 0.000 2.174 57 K HA 0.179 4.478 4.320 -0.129 -0.057 0.275 57 K C -0.576 175.903 176.600 -0.202 0.000 1.015 57 K CA -0.814 55.401 56.287 -0.119 0.000 0.933 57 K CB 0.905 33.327 32.500 -0.130 0.000 1.025 57 K HN 0.143 8.380 8.250 -0.021 0.000 0.463 58 G N 0.645 109.150 108.800 -0.491 0.000 2.357 58 G HA2 -0.194 3.574 3.960 -0.320 0.000 0.289 58 G HA3 -0.194 3.613 3.960 -0.255 0.000 0.289 58 G C -3.013 171.659 174.900 -0.380 0.000 1.302 58 G CA -0.485 44.354 45.100 -0.435 0.000 0.936 58 G HN -0.278 7.600 8.290 -0.687 0.000 0.513 59 L N 0.276 121.437 121.223 -0.103 0.000 2.313 59 L HA 0.048 4.376 4.340 -0.020 0.000 0.282 59 L C -1.050 175.553 176.870 -0.446 0.000 1.092 59 L CA 0.176 54.949 54.840 -0.112 0.000 0.831 59 L CB 0.584 42.643 42.059 -0.000 0.000 1.159 59 L HN 0.088 8.310 8.230 -0.013 0.000 0.442 60 H N 5.672 124.364 119.070 -0.631 0.000 2.573 60 H HA 0.396 4.886 4.556 -0.369 -0.156 0.351 60 H C -0.997 174.059 175.328 -0.455 0.000 1.163 60 H CA -1.265 54.385 56.048 -0.663 0.000 1.205 60 H CB 3.298 32.410 29.762 -1.084 0.000 1.605 60 H HN -0.138 7.775 8.280 -0.612 0.000 0.525 61 Q N 2.474 122.227 119.800 -0.078 0.000 2.347 61 Q HA 0.307 4.668 4.340 0.035 0.000 0.262 61 Q C -1.694 174.365 176.000 0.099 0.000 0.980 61 Q CA -0.943 54.872 55.803 0.020 0.000 0.867 61 Q CB 1.839 30.570 28.738 -0.010 0.000 1.242 61 Q HN -0.003 8.223 8.270 -0.074 0.000 0.453 62 M N 9.092 128.794 119.600 0.170 0.000 2.114 62 M HA 0.646 5.371 4.480 0.036 -0.224 0.332 62 M C -2.024 174.322 176.300 0.077 0.000 1.014 62 M CA -1.568 53.788 55.300 0.093 0.000 0.956 62 M CB 3.449 36.067 32.600 0.029 0.000 1.551 62 M HN 0.074 8.484 8.290 0.201 0.000 0.427 63 G N 6.737 115.574 108.800 0.062 0.000 2.588 63 G HA2 0.489 4.531 3.960 0.136 0.000 0.312 63 G HA3 0.489 4.523 3.960 0.123 0.000 0.312 63 G C -2.205 172.729 174.900 0.057 0.000 1.257 63 G CA -0.992 44.168 45.100 0.100 0.000 0.994 63 G HN 0.697 9.008 8.290 0.035 0.000 0.498 64 I N 4.568 125.176 120.570 0.063 0.000 2.934 64 I HA 0.695 5.016 4.170 0.019 -0.140 0.315 64 I C -0.571 175.526 176.117 -0.033 0.000 0.997 64 I CA -2.642 58.675 61.300 0.028 0.000 1.184 64 I CB 1.651 39.679 38.000 0.048 0.000 1.400 64 I HN 0.152 8.422 8.210 0.099 0.000 0.549 65 K N -1.550 118.843 120.400 -0.011 0.000 2.533 65 K HA 0.339 4.733 4.320 -0.087 -0.126 0.272 65 K C -1.988 174.697 176.600 0.142 0.000 0.985 65 K CA -2.046 54.221 56.287 -0.032 0.000 0.876 65 K CB 5.214 37.641 32.500 -0.121 0.000 1.452 65 K HN 0.664 8.936 8.250 0.036 0.000 0.439 66 Y N 2.670 122.986 120.300 0.027 0.000 2.333 66 Y HA 0.164 4.964 4.550 0.116 -0.181 0.324 66 Y C -0.705 175.239 175.900 0.073 0.000 1.033 66 Y CA -0.833 57.340 58.100 0.120 0.000 1.224 66 Y CB 1.404 40.059 38.460 0.325 0.000 1.120 66 Y HN 0.104 8.439 8.280 0.150 0.035 0.457 67 D N 8.497 128.691 120.400 -0.344 0.000 2.860 67 D HA -0.361 4.135 4.640 -0.239 0.000 0.229 67 D C -0.430 175.807 176.300 -0.104 0.000 1.169 67 D CA 1.257 55.085 54.000 -0.287 0.000 0.737 67 D CB -0.344 40.192 40.800 -0.440 0.000 1.080 67 D HN 0.561 8.742 8.370 -0.315 0.000 0.424 68 G N -5.900 102.868 108.800 -0.054 0.000 2.288 68 G HA2 -0.388 3.544 3.960 -0.047 0.000 0.205 68 G HA3 -0.388 3.557 3.960 -0.025 0.000 0.205 68 G C -1.997 172.910 174.900 0.012 0.000 1.071 68 G CA 0.065 45.149 45.100 -0.028 0.000 0.788 68 G HN 0.355 8.568 8.290 -0.055 0.044 0.491 69 N N -1.952 116.770 118.700 0.037 0.000 2.493 69 N HA -0.017 4.760 4.740 0.062 0.000 0.279 69 N C -1.611 173.930 175.510 0.052 0.000 1.082 69 N CA -0.820 52.279 53.050 0.081 0.000 0.963 69 N CB 2.249 40.838 38.487 0.171 0.000 1.627 69 N HN -0.484 7.934 8.380 0.034 -0.018 0.499 70 H N 5.676 124.763 119.070 0.029 0.000 3.276 70 H HA -0.012 4.542 4.556 -0.003 0.000 0.247 70 H C 0.645 175.916 175.328 -0.094 0.000 0.991 70 H CA 1.432 57.471 56.048 -0.016 0.000 1.431 70 H CB -0.647 29.102 29.762 -0.021 0.000 1.548 70 H HN 0.341 8.715 8.280 0.155 0.000 0.513 71 I N 0.917 121.443 120.570 -0.073 0.000 3.058 71 I HA -0.083 3.690 4.170 -0.662 0.000 0.299 71 I C -0.726 175.168 176.117 -0.372 0.000 1.238 71 I CA -1.541 59.494 61.300 -0.442 0.000 1.423 71 I CB -0.180 37.509 38.000 -0.517 0.000 1.330 71 I HN -0.496 7.695 8.210 -0.031 0.000 0.589 72 P HA -0.130 4.182 4.420 -0.180 0.000 0.259 72 P C -1.037 176.142 177.300 -0.201 0.000 1.635 72 P CA 0.480 63.404 63.100 -0.293 0.000 1.199 72 P CB -1.878 29.660 31.700 -0.270 0.000 1.850 73 G N 3.686 112.412 108.800 -0.123 0.000 3.272 73 G HA2 -0.134 3.801 3.960 -0.041 0.000 0.219 73 G HA3 -0.134 3.788 3.960 -0.063 0.000 0.219 73 G C -1.477 173.412 174.900 -0.019 0.000 0.952 73 G CA 0.336 45.400 45.100 -0.061 0.000 0.833 73 G HN 0.230 8.432 8.290 -0.107 0.023 0.608 74 S N 1.922 117.615 115.700 -0.012 0.000 2.621 74 S HA 0.517 5.018 4.470 0.052 0.000 0.302 74 S C -1.944 172.681 174.600 0.042 0.000 1.093 74 S CA -2.354 55.877 58.200 0.052 0.000 1.017 74 S CB 2.335 65.592 63.200 0.096 0.000 1.077 74 S HN -0.594 7.690 8.310 -0.043 0.000 0.517 75 P HA 0.221 4.797 4.420 0.110 -0.089 0.282 75 P C -1.348 175.992 177.300 0.065 0.000 1.286 75 P CA -0.363 62.782 63.100 0.075 0.000 0.777 75 P CB 0.909 32.647 31.700 0.063 0.000 1.184 76 L N -5.199 116.085 121.223 0.102 0.000 2.472 76 L HA 0.535 4.939 4.340 0.106 0.000 0.260 76 L C -1.441 175.548 176.870 0.199 0.000 0.963 76 L CA -0.282 54.641 54.840 0.137 0.000 0.829 76 L CB 2.635 44.793 42.059 0.165 0.000 1.348 76 L HN 0.515 8.812 8.230 0.112 0.000 0.408 77 Q N 1.339 121.250 119.800 0.184 0.000 2.256 77 Q HA 0.637 5.224 4.340 0.144 -0.161 0.257 77 Q C -0.425 175.738 176.000 0.273 0.000 0.936 77 Q CA -0.550 55.354 55.803 0.168 0.000 0.903 77 Q CB 1.768 30.553 28.738 0.077 0.000 1.263 77 Q HN 0.166 8.526 8.270 0.151 0.000 0.440 78 F N 1.582 121.517 119.950 -0.026 0.000 2.607 78 F HA 0.376 4.967 4.527 0.106 0.000 0.322 78 F C -2.152 173.690 175.800 0.069 0.000 1.176 78 F CA -1.418 56.563 58.000 -0.031 0.000 0.977 78 F CB 1.879 40.584 39.000 -0.491 0.000 1.242 78 F HN -0.087 8.110 8.300 -0.171 0.000 0.465 79 Y N 5.207 125.505 120.300 -0.003 0.000 2.304 79 Y HA 0.151 4.812 4.550 -0.106 -0.175 0.327 79 Y C -0.920 175.015 175.900 0.058 0.000 1.209 79 Y CA -0.125 57.959 58.100 -0.026 0.000 1.299 79 Y CB 1.235 39.702 38.460 0.012 0.000 1.249 79 Y HN 0.202 8.680 8.280 0.329 0.000 0.519 80 V N 6.730 126.307 119.914 -0.561 0.000 2.448 80 V HA 0.177 4.253 4.120 -0.074 0.000 0.295 80 V C -1.349 174.497 176.094 -0.414 0.000 1.025 80 V CA -2.027 60.089 62.300 -0.307 0.000 0.859 80 V CB 1.719 33.426 31.823 -0.194 0.000 0.988 80 V HN 0.111 7.563 8.190 -1.056 0.105 0.431 81 D N 5.041 125.371 120.400 -0.117 0.000 2.477 81 D HA 0.068 4.664 4.640 -0.073 0.000 0.234 81 D C -1.118 175.179 176.300 -0.006 0.000 1.048 81 D CA -1.707 52.278 54.000 -0.025 0.000 0.959 81 D CB 2.385 43.258 40.800 0.121 0.000 1.408 81 D HN 0.005 8.359 8.370 -0.026 0.000 0.496 82 A N -1.015 121.809 122.820 0.007 0.000 2.561 82 A HA 0.084 4.651 4.320 -0.008 -0.252 0.234 82 A C 0.769 178.358 177.584 0.008 0.000 1.055 82 A CA 0.426 52.466 52.037 0.005 0.000 0.756 82 A CB 0.470 19.478 19.000 0.013 0.000 0.986 82 A HN 0.194 8.357 8.150 0.021 0.000 0.505 83 I N 3.936 124.506 120.570 0.000 0.000 2.598 83 I HA -0.318 3.852 4.170 -0.001 0.000 0.284 83 I C 0.134 176.254 176.117 0.005 0.000 1.140 83 I CA 0.810 62.110 61.300 -0.000 0.000 1.420 83 I CB 0.299 38.295 38.000 -0.005 0.000 1.387 83 I HN -0.309 7.801 8.210 -0.005 0.098 0.553 84 N N 7.339 126.040 118.700 0.002 0.000 2.415 84 N HA -0.068 4.683 4.740 0.017 0.000 0.248 84 N C -0.427 175.095 175.510 0.020 0.000 1.271 84 N CA 0.644 53.700 53.050 0.011 0.000 0.913 84 N CB 0.504 38.991 38.487 0.001 0.000 1.129 84 N HN 0.037 8.412 8.380 -0.008 0.000 0.444 85 S N 0.206 115.923 115.700 0.029 0.000 2.339 85 S HA -0.044 4.440 4.470 0.024 0.000 0.213 85 S C 0.290 174.917 174.600 0.045 0.000 1.033 85 S CA 1.215 59.434 58.200 0.031 0.000 0.950 85 S CB 0.297 63.513 63.200 0.027 0.000 0.893 85 S HN 0.077 8.406 8.310 0.031 0.000 0.492 86 R N -0.497 120.038 120.500 0.059 0.000 2.856 86 R HA 0.474 4.858 4.340 0.073 0.000 0.258 86 R C -1.636 174.757 176.300 0.155 0.000 1.066 86 R CA -0.518 55.629 56.100 0.079 0.000 1.045 86 R CB 1.561 31.892 30.300 0.052 0.000 1.178 86 R HN -0.165 8.138 8.270 0.055 0.000 0.499 87 H N -0.293 118.783 119.070 0.010 0.000 3.153 87 H HA 0.036 4.599 4.556 0.012 0.000 0.323 87 H C -2.047 173.286 175.328 0.008 0.000 1.096 87 H CA -0.598 55.457 56.048 0.011 0.000 1.385 87 H CB 1.612 31.381 29.762 0.012 0.000 2.027 87 H HN 0.206 8.547 8.280 0.100 0.000 0.499 88 S N 5.137 120.537 115.700 -0.501 0.000 2.580 88 S HA 0.126 4.458 4.470 -0.229 0.000 0.274 88 S C -0.600 173.664 174.600 -0.561 0.000 1.329 88 S CA -0.270 57.694 58.200 -0.394 0.000 1.036 88 S CB 1.109 64.178 63.200 -0.219 0.000 0.919 88 S HN 0.346 8.425 8.310 -0.385 0.000 0.515 89 G N 1.287 109.928 108.800 -0.265 0.000 2.496 89 G HA2 -0.139 3.746 3.960 -0.125 0.000 0.220 89 G HA3 -0.139 3.706 3.960 -0.191 0.000 0.220 89 G C -2.494 172.361 174.900 -0.076 0.000 3.253 89 G CA -0.574 44.427 45.100 -0.166 0.000 0.843 89 G HN 0.163 8.346 8.290 -0.179 0.000 0.512 90 P HA 0.251 4.655 4.420 -0.026 0.000 0.272 90 P C -1.249 176.041 177.300 -0.016 0.000 1.240 90 P CA -0.792 62.290 63.100 -0.030 0.000 0.791 90 P CB 1.567 33.251 31.700 -0.027 0.000 0.978 91 S N -1.012 114.682 115.700 -0.009 0.000 2.593 91 S HA 0.261 4.729 4.470 -0.002 0.000 0.297 91 S C -0.670 173.927 174.600 -0.004 0.000 1.112 91 S CA -0.581 57.617 58.200 -0.004 0.000 1.043 91 S CB 0.495 63.695 63.200 0.000 0.000 1.054 91 S HN 0.079 8.384 8.310 -0.009 0.000 0.516 92 S N 2.824 118.522 115.700 -0.003 0.000 2.671 92 S HA 0.406 4.873 4.470 -0.004 0.000 0.299 92 S C 0.070 174.669 174.600 -0.002 0.000 1.116 92 S CA -0.805 57.393 58.200 -0.003 0.000 0.912 92 S CB 0.906 64.104 63.200 -0.004 0.000 1.130 92 S HN 0.203 8.512 8.310 -0.002 0.000 0.501 93 G N 0.000 108.799 108.800 -0.002 0.000 5.446 93 G HA2 0.000 nan 3.960 nan 0.000 0.244 93 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 93 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 93 G HN 0.000 8.288 8.290 -0.003 0.000 0.925