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 1we6_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGKFD ESALVPEDQF LAQHPGPATI RVSKPNENDG QFMEITVQSL DATA SEQUENCE SENVGSLKEK IAGEIQIPAN KQKLSGKAGF LKDNMSLAHY NVGAGEILTL DATA SEQUENCE SLRERSGPSS G 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 3.955 3.960 -0.008 0.000 0.244 1 G C 0.000 174.895 174.900 -0.009 0.000 0.946 1 G CA 0.000 45.095 45.100 -0.008 0.000 0.502 2 S N -0.119 115.575 115.700 -0.011 0.000 2.656 2 S HA 0.827 5.292 4.470 -0.009 0.000 0.265 2 S C -1.817 172.775 174.600 -0.014 0.000 1.132 2 S CA -0.524 57.670 58.200 -0.011 0.000 0.819 2 S CB 1.448 64.642 63.200 -0.010 0.000 1.119 2 S HN 0.555 8.858 8.310 -0.012 0.000 0.476 3 S N -0.755 114.937 115.700 -0.014 0.000 2.715 3 S HA 0.184 4.642 4.470 -0.020 0.000 0.290 3 S C -1.801 172.790 174.600 -0.014 0.000 1.008 3 S CA 0.322 58.512 58.200 -0.016 0.000 0.850 3 S CB 0.866 64.056 63.200 -0.016 0.000 1.059 3 S HN 0.357 8.660 8.310 -0.011 0.000 0.455 4 G N 2.228 111.018 108.800 -0.016 0.000 2.321 4 G HA2 0.324 4.277 3.960 -0.012 0.000 0.298 4 G HA3 0.324 4.278 3.960 -0.010 0.000 0.298 4 G C -2.282 172.610 174.900 -0.013 0.000 1.385 4 G CA -0.583 44.510 45.100 -0.012 0.000 0.856 4 G HN 0.357 8.634 8.290 -0.020 0.000 0.584 5 S N -0.647 115.048 115.700 -0.009 0.000 2.722 5 S HA 0.279 4.743 4.470 -0.010 0.000 0.292 5 S C -0.551 174.049 174.600 0.001 0.000 1.135 5 S CA -0.063 58.133 58.200 -0.006 0.000 1.003 5 S CB 0.793 63.990 63.200 -0.004 0.000 1.067 5 S HN 0.025 8.331 8.310 -0.007 0.000 0.546 6 S N 1.140 116.845 115.700 0.008 0.000 2.618 6 S HA 0.208 4.685 4.470 0.013 0.000 0.277 6 S C -0.442 174.173 174.600 0.025 0.000 1.138 6 S CA 0.320 58.532 58.200 0.019 0.000 0.844 6 S CB 0.696 63.917 63.200 0.034 0.000 1.127 6 S HN -0.110 8.204 8.310 0.007 0.000 0.474 7 G N 2.022 110.839 108.800 0.028 0.000 2.652 7 G HA2 0.165 4.148 3.960 0.040 0.000 0.187 7 G HA3 0.165 4.134 3.960 0.016 0.000 0.187 7 G C -0.703 174.225 174.900 0.048 0.000 1.219 7 G CA 0.753 45.872 45.100 0.032 0.000 0.667 7 G HN 0.348 8.652 8.290 0.023 0.000 0.781 8 K N 0.907 121.308 120.400 0.001 0.000 2.154 8 K HA 0.133 4.460 4.320 0.012 0.000 0.264 8 K C -0.616 175.969 176.600 -0.025 0.000 1.008 8 K CA -0.527 55.725 56.287 -0.059 0.000 0.937 8 K CB 0.669 33.053 32.500 -0.194 0.000 1.002 8 K HN -0.239 8.000 8.250 -0.018 0.000 0.469 9 F N 0.482 120.450 119.950 0.030 0.000 2.445 9 F HA 0.086 4.641 4.527 0.047 0.000 0.359 9 F C -0.758 175.059 175.800 0.029 0.000 1.101 9 F CA -0.737 57.285 58.000 0.037 0.000 1.177 9 F CB 0.502 39.525 39.000 0.039 0.000 1.110 9 F HN -0.030 8.132 8.300 -0.230 0.000 0.522 10 D N 5.259 125.721 120.400 0.102 0.000 2.278 10 D HA 0.186 4.807 4.640 -0.032 0.000 0.245 10 D C -0.501 175.862 176.300 0.106 0.000 1.052 10 D CA -0.675 53.349 54.000 0.040 0.000 0.834 10 D CB 2.821 43.625 40.800 0.007 0.000 1.194 10 D HN 0.135 8.593 8.370 0.146 0.000 0.481 11 E N 2.730 122.986 120.200 0.094 0.000 2.076 11 E HA -0.227 4.192 4.350 0.115 0.000 0.190 11 E C 0.412 177.046 176.600 0.057 0.000 0.979 11 E CA 2.204 58.660 56.400 0.092 0.000 0.807 11 E CB 0.539 30.291 29.700 0.087 0.000 0.761 11 E HN 0.445 8.843 8.360 0.064 0.000 0.454 12 S N 0.012 115.735 115.700 0.038 0.000 2.994 12 S HA 0.013 4.500 4.470 0.028 0.000 0.247 12 S C -1.324 173.289 174.600 0.021 0.000 1.323 12 S CA 0.127 58.342 58.200 0.026 0.000 1.246 12 S CB -1.299 61.911 63.200 0.017 0.000 0.994 12 S HN 0.084 8.414 8.310 0.032 0.000 0.484 13 A N -0.209 122.628 122.820 0.029 0.000 2.240 13 A HA 0.030 4.361 4.320 0.018 0.000 0.225 13 A C -0.982 176.625 177.584 0.039 0.000 2.778 13 A CA 0.057 52.109 52.037 0.026 0.000 1.834 13 A CB -0.064 18.948 19.000 0.019 0.000 0.363 13 A HN -0.472 7.605 8.150 0.039 0.097 0.767 14 L N -0.683 120.566 121.223 0.042 0.000 2.467 14 L HA -0.042 4.350 4.340 0.087 0.000 0.270 14 L C 0.454 177.348 176.870 0.039 0.000 1.205 14 L CA 0.278 55.150 54.840 0.055 0.000 0.828 14 L CB 0.711 42.793 42.059 0.039 0.000 1.101 14 L HN -0.658 7.594 8.230 0.036 0.000 0.479 15 V N 2.214 122.177 119.914 0.083 0.000 2.555 15 V HA 0.077 4.230 4.120 0.055 0.000 0.286 15 V C -1.428 174.683 176.094 0.028 0.000 1.044 15 V CA -2.102 60.253 62.300 0.092 0.000 1.026 15 V CB -0.481 31.467 31.823 0.209 0.000 0.981 15 V HN 0.052 8.318 8.190 0.128 0.000 0.480 16 P HA 0.140 4.439 4.420 -0.202 0.000 0.271 16 P C 0.728 177.998 177.300 -0.050 0.000 1.216 16 P CA -0.962 62.082 63.100 -0.093 0.000 0.776 16 P CB 1.094 32.759 31.700 -0.060 0.000 0.881 17 E N 2.720 122.828 120.200 -0.154 0.000 2.233 17 E HA -0.549 3.797 4.350 -0.007 0.000 0.199 17 E C 1.442 178.072 176.600 0.051 0.000 1.004 17 E CA 4.003 60.380 56.400 -0.039 0.000 0.819 17 E CB -0.252 29.434 29.700 -0.023 0.000 0.738 17 E HN 0.541 8.698 8.360 -0.337 0.000 0.478 18 D N -2.708 117.702 120.400 0.017 0.000 2.097 18 D HA -0.194 4.464 4.640 0.029 0.000 0.197 18 D C 2.238 178.552 176.300 0.023 0.000 0.984 18 D CA 2.870 56.882 54.000 0.021 0.000 0.826 18 D CB -0.284 40.518 40.800 0.003 0.000 0.973 18 D HN 0.156 8.471 8.370 -0.019 0.043 0.460 19 Q N -0.663 119.150 119.800 0.023 0.000 2.062 19 Q HA -0.213 4.107 4.340 -0.033 0.000 0.196 19 Q C 2.477 178.466 176.000 -0.019 0.000 0.967 19 Q CA 2.769 58.568 55.803 -0.006 0.000 0.832 19 Q CB 0.344 29.079 28.738 -0.005 0.000 0.899 19 Q HN -0.428 7.767 8.270 0.022 0.088 0.442 20 F N 0.847 120.753 119.950 -0.074 0.000 2.202 20 F HA -0.358 4.108 4.527 -0.103 0.000 0.301 20 F C 1.715 177.482 175.800 -0.056 0.000 1.082 20 F CA 3.619 61.590 58.000 -0.049 0.000 1.313 20 F CB 0.122 39.150 39.000 0.046 0.000 1.024 20 F HN 0.339 8.768 8.300 0.215 0.000 0.495 21 L N -1.555 119.773 121.223 0.175 0.000 1.961 21 L HA -0.461 4.017 4.340 0.229 0.000 0.210 21 L C 1.961 178.814 176.870 -0.028 0.000 1.072 21 L CA 3.541 58.453 54.840 0.120 0.000 0.749 21 L CB -0.164 41.953 42.059 0.096 0.000 0.889 21 L HN -0.642 7.673 8.230 0.177 0.022 0.432 22 A N -1.645 121.133 122.820 -0.070 0.000 1.883 22 A HA -0.365 3.918 4.320 -0.061 0.000 0.217 22 A C 1.758 179.211 177.584 -0.219 0.000 1.186 22 A CA 2.514 54.489 52.037 -0.103 0.000 0.624 22 A CB -0.659 18.293 19.000 -0.079 0.000 0.822 22 A HN -0.708 7.418 8.150 -0.039 0.000 0.444 23 Q N -3.818 115.750 119.800 -0.387 0.000 2.268 23 Q HA -0.318 3.795 4.340 -0.379 0.000 0.213 23 Q C 0.433 176.017 176.000 -0.694 0.000 0.995 23 Q CA 2.297 57.718 55.803 -0.635 0.000 0.901 23 Q CB 0.406 28.544 28.738 -1.000 0.000 0.921 23 Q HN -0.198 7.879 8.270 -0.321 0.000 0.421 24 H N -3.057 115.918 119.070 -0.159 0.000 2.854 24 H HA 0.456 4.948 4.556 -0.107 0.000 0.275 24 H C -1.875 173.418 175.328 -0.058 0.000 1.198 24 H CA -3.044 52.931 56.048 -0.122 0.000 1.489 24 H CB 0.017 29.679 29.762 -0.167 0.000 1.519 24 H HN -0.627 7.183 8.280 -0.541 0.146 0.503 25 P HA -0.044 4.385 4.420 0.016 0.000 0.215 25 P C 0.588 177.909 177.300 0.034 0.000 1.157 25 P CA 0.733 63.845 63.100 0.020 0.000 0.859 25 P CB 0.491 32.191 31.700 0.000 0.000 0.786 26 G N -0.679 108.142 108.800 0.034 0.000 2.653 26 G HA2 0.222 4.195 3.960 0.022 0.000 0.265 26 G HA3 0.222 4.194 3.960 0.020 0.000 0.265 26 G C -1.957 172.963 174.900 0.033 0.000 1.237 26 G CA -1.582 43.534 45.100 0.027 0.000 0.946 26 G HN -0.074 8.237 8.290 0.034 0.000 0.522 27 P HA -0.153 4.559 4.420 0.029 -0.275 0.271 27 P C -1.714 175.589 177.300 0.005 0.000 1.216 27 P CA -0.265 62.846 63.100 0.019 0.000 0.776 27 P CB 0.576 32.283 31.700 0.012 0.000 0.881 28 A N 3.915 126.737 122.820 0.004 0.000 2.273 28 A HA 0.428 4.721 4.320 -0.044 0.000 0.315 28 A C -1.102 176.468 177.584 -0.023 0.000 1.256 28 A CA -1.395 50.627 52.037 -0.026 0.000 0.851 28 A CB 1.910 20.887 19.000 -0.039 0.000 1.172 28 A HN -0.134 8.029 8.150 0.021 0.000 0.508 29 T N 8.232 122.763 114.554 -0.039 0.000 2.761 29 T HA -0.194 4.137 4.350 -0.031 0.000 0.287 29 T C -1.138 173.525 174.700 -0.061 0.000 0.931 29 T CA 0.777 62.850 62.100 -0.045 0.000 1.164 29 T CB -0.062 68.773 68.868 -0.054 0.000 0.876 29 T HN 0.417 8.630 8.240 -0.046 0.000 0.534 30 I N 7.552 128.093 120.570 -0.048 0.000 2.304 30 I HA 0.166 4.298 4.170 -0.064 0.000 0.291 30 I C -0.578 175.487 176.117 -0.087 0.000 1.018 30 I CA -2.960 58.306 61.300 -0.055 0.000 1.260 30 I CB -0.827 37.160 38.000 -0.022 0.000 1.390 30 I HN -0.085 8.017 8.210 -0.032 0.089 0.475 31 R N 6.891 127.304 120.500 -0.145 0.000 2.357 31 R HA 0.153 4.519 4.340 -0.199 -0.145 0.296 31 R C -1.140 175.089 176.300 -0.118 0.000 1.052 31 R CA 0.172 56.141 56.100 -0.218 0.000 0.988 31 R CB 1.111 31.137 30.300 -0.457 0.000 1.025 31 R HN 0.428 8.611 8.270 -0.146 0.000 0.469 32 V N 3.191 123.076 119.914 -0.048 0.000 2.638 32 V HA 0.716 5.053 4.120 -0.004 -0.220 0.306 32 V C -0.840 175.306 176.094 0.086 0.000 1.052 32 V CA -1.840 60.468 62.300 0.013 0.000 0.885 32 V CB 2.792 34.624 31.823 0.016 0.000 0.999 32 V HN -0.362 7.806 8.190 -0.038 0.000 0.424 33 S N 6.267 122.018 115.700 0.085 0.000 2.585 33 S HA -0.037 4.544 4.470 0.184 0.000 0.273 33 S C -0.268 174.378 174.600 0.076 0.000 1.339 33 S CA 0.293 58.560 58.200 0.112 0.000 1.028 33 S CB 0.620 63.867 63.200 0.079 0.000 0.906 33 S HN -0.208 8.132 8.310 0.050 0.000 0.528 34 K N 3.057 123.497 120.400 0.067 0.000 2.258 34 K HA 0.136 4.483 4.320 0.044 0.000 0.264 34 K C -1.500 175.118 176.600 0.029 0.000 1.007 34 K CA -2.066 54.245 56.287 0.041 0.000 0.941 34 K CB -0.910 31.605 32.500 0.025 0.000 0.966 34 K HN 0.311 8.604 8.250 0.072 0.000 0.480 35 P HA 0.002 4.619 4.420 0.023 -0.184 0.269 35 P C -0.120 177.189 177.300 0.014 0.000 1.263 35 P CA 0.223 63.335 63.100 0.019 0.000 0.813 35 P CB -0.493 31.217 31.700 0.016 0.000 0.868 36 N N 2.907 121.616 118.700 0.015 0.000 2.862 36 N HA -0.369 4.378 4.740 0.012 0.000 0.246 36 N C -1.875 173.638 175.510 0.006 0.000 1.111 36 N CA 1.346 54.402 53.050 0.010 0.000 0.688 36 N CB -0.120 38.372 38.487 0.008 0.000 1.018 36 N HN 0.447 8.838 8.380 0.019 0.000 0.556 37 E N -4.111 116.093 120.200 0.007 0.000 2.442 37 E HA 0.231 4.579 4.350 -0.003 0.000 0.278 37 E C -2.495 174.108 176.600 0.004 0.000 1.082 37 E CA -0.397 56.003 56.400 0.001 0.000 0.861 37 E CB 3.414 33.111 29.700 -0.004 0.000 1.462 37 E HN -0.404 7.964 8.360 0.013 0.000 0.458 38 N N -2.528 116.167 118.700 -0.007 0.000 2.473 38 N HA 0.074 4.822 4.740 0.014 0.000 0.319 38 N C 0.308 175.798 175.510 -0.034 0.000 0.632 38 N CA 0.947 53.995 53.050 -0.004 0.000 0.968 38 N CB 0.001 38.490 38.487 0.003 0.000 2.133 38 N HN 0.027 8.396 8.380 -0.018 0.000 1.457 39 D N 2.057 122.435 120.400 -0.037 0.000 2.144 39 D HA -0.082 4.524 4.640 -0.057 0.000 0.199 39 D C 1.449 177.696 176.300 -0.089 0.000 0.984 39 D CA 2.113 56.080 54.000 -0.055 0.000 0.834 39 D CB 0.140 40.917 40.800 -0.038 0.000 0.955 39 D HN 0.010 8.365 8.370 -0.025 0.000 0.465 40 G N -0.318 108.435 108.800 -0.078 0.000 2.941 40 G HA2 -0.237 3.674 3.960 -0.080 0.000 0.206 40 G HA3 -0.237 3.801 3.960 -0.072 -0.122 0.206 40 G C -1.748 173.054 174.900 -0.163 0.000 1.403 40 G CA 1.193 46.237 45.100 -0.093 0.000 0.805 40 G HN -0.471 7.966 8.290 -0.055 -0.180 0.689 41 Q N -2.416 117.273 119.800 -0.185 0.000 2.617 41 Q HA -0.011 3.976 4.340 -0.588 0.000 0.270 41 Q C -2.214 173.656 176.000 -0.216 0.000 0.967 41 Q CA -0.943 54.653 55.803 -0.345 0.000 0.887 41 Q CB 1.981 30.565 28.738 -0.256 0.000 1.516 41 Q HN -0.365 7.834 8.270 -0.118 0.000 0.395 42 F N -2.451 117.497 119.950 -0.004 0.000 2.375 42 F HA 0.462 4.986 4.527 -0.004 0.000 0.317 42 F C -0.539 175.260 175.800 -0.002 0.000 1.124 42 F CA -3.007 54.990 58.000 -0.004 0.000 1.050 42 F CB 1.327 40.323 39.000 -0.006 0.000 1.314 42 F HN -0.314 7.130 8.300 -1.427 0.000 0.511 43 M N -3.263 116.521 119.600 0.307 0.000 2.649 43 M HA 0.419 5.004 4.480 0.176 0.000 0.294 43 M C -0.875 175.490 176.300 0.110 0.000 1.206 43 M CA -0.527 54.877 55.300 0.173 0.000 0.928 43 M CB 2.116 34.771 32.600 0.093 0.000 1.571 43 M HN 0.616 9.061 8.290 0.260 0.000 0.501 44 E N -0.155 120.084 120.200 0.065 0.000 2.207 44 E HA 0.253 4.587 4.350 -0.026 0.000 0.250 44 E C -1.332 175.272 176.600 0.007 0.000 0.890 44 E CA -0.421 55.988 56.400 0.016 0.000 0.749 44 E CB 1.197 30.914 29.700 0.028 0.000 1.193 44 E HN 0.175 8.577 8.360 0.069 0.000 0.423 45 I N 7.676 128.241 120.570 -0.009 0.000 2.437 45 I HA 0.256 4.429 4.170 0.005 0.000 0.279 45 I C -1.089 175.023 176.117 -0.008 0.000 1.028 45 I CA -1.691 59.608 61.300 -0.002 0.000 1.142 45 I CB 0.012 38.014 38.000 0.003 0.000 1.266 45 I HN 0.067 8.260 8.210 -0.027 0.000 0.461 46 T N 8.763 123.315 114.554 -0.003 0.000 2.918 46 T HA 0.244 4.719 4.350 -0.008 -0.131 0.283 46 T C -0.979 173.726 174.700 0.008 0.000 1.001 46 T CA -0.364 61.735 62.100 -0.002 0.000 1.041 46 T CB 1.503 70.369 68.868 -0.003 0.000 1.028 46 T HN 0.475 8.715 8.240 0.001 0.000 0.511 47 V N -1.247 118.676 119.914 0.014 0.000 2.482 47 V HA 0.494 4.626 4.120 0.020 0.000 0.295 47 V C 0.528 176.639 176.094 0.028 0.000 1.026 47 V CA -2.066 60.248 62.300 0.023 0.000 0.856 47 V CB 1.709 33.551 31.823 0.032 0.000 1.001 47 V HN -0.438 7.759 8.190 0.012 0.000 0.424 48 Q N 4.923 124.738 119.800 0.024 0.000 2.182 48 Q HA -0.410 3.943 4.340 0.022 0.000 0.213 48 Q C 0.004 176.025 176.000 0.035 0.000 1.000 48 Q CA 3.201 59.020 55.803 0.025 0.000 0.889 48 Q CB 0.076 28.827 28.738 0.022 0.000 0.932 48 Q HN 0.706 8.989 8.270 0.021 0.000 0.415 49 S N -5.631 110.095 115.700 0.043 0.000 2.599 49 S HA 0.098 4.607 4.470 0.065 0.000 0.287 49 S C -0.295 174.351 174.600 0.077 0.000 1.105 49 S CA -1.299 56.937 58.200 0.060 0.000 0.899 49 S CB 0.890 64.121 63.200 0.051 0.000 1.100 49 S HN -0.784 7.541 8.310 0.039 0.009 0.482 50 L N 3.475 124.767 121.223 0.114 0.000 2.209 50 L HA 0.020 4.434 4.340 0.124 0.000 0.207 50 L C 1.521 178.460 176.870 0.114 0.000 1.094 50 L CA 1.839 56.767 54.840 0.147 0.000 0.790 50 L CB 0.141 42.364 42.059 0.273 0.000 0.932 50 L HN 0.649 8.953 8.230 0.124 0.000 0.447 51 S N -1.278 114.481 115.700 0.099 0.000 2.423 51 S HA -0.353 4.161 4.470 0.074 0.000 0.238 51 S C 0.099 174.729 174.600 0.050 0.000 1.028 51 S CA 2.504 60.746 58.200 0.070 0.000 1.000 51 S CB 0.019 63.253 63.200 0.057 0.000 0.797 51 S HN -0.833 7.539 8.310 0.102 0.000 0.487 52 E N -0.357 119.873 120.200 0.050 0.000 2.537 52 E HA -0.202 4.167 4.350 0.032 0.000 0.269 52 E C -0.790 175.831 176.600 0.036 0.000 1.038 52 E CA 0.808 57.231 56.400 0.039 0.000 0.977 52 E CB 0.239 29.963 29.700 0.040 0.000 0.973 52 E HN -0.465 7.891 8.360 0.058 0.039 0.456 53 N N 0.021 118.739 118.700 0.028 0.000 2.472 53 N HA 0.021 4.895 4.740 0.025 -0.119 0.277 53 N C 1.964 177.497 175.510 0.039 0.000 1.081 53 N CA -0.161 52.906 53.050 0.027 0.000 0.973 53 N CB 0.891 39.388 38.487 0.017 0.000 1.105 53 N HN 0.041 8.436 8.380 0.025 0.000 0.470 54 V N 3.109 123.058 119.914 0.057 0.000 2.418 54 V HA -0.503 3.655 4.120 0.064 0.000 0.258 54 V C 1.243 177.362 176.094 0.042 0.000 1.088 54 V CA 4.486 66.825 62.300 0.065 0.000 1.091 54 V CB -0.327 31.555 31.823 0.098 0.000 0.669 54 V HN 0.002 8.231 8.190 0.064 0.000 0.461 55 G N -2.539 106.281 108.800 0.033 0.000 2.433 55 G HA2 -0.408 3.564 3.960 0.021 0.000 0.216 55 G HA3 -0.408 3.563 3.960 0.018 0.000 0.216 55 G C 0.902 175.814 174.900 0.019 0.000 1.186 55 G CA 2.109 47.222 45.100 0.022 0.000 0.779 55 G HN -0.647 7.630 8.290 0.035 0.034 0.543 56 S N 1.337 117.049 115.700 0.020 0.000 2.407 56 S HA -0.376 4.102 4.470 0.015 0.000 0.235 56 S C 1.534 176.145 174.600 0.019 0.000 1.036 56 S CA 2.983 61.194 58.200 0.018 0.000 1.013 56 S CB -0.318 62.893 63.200 0.019 0.000 0.820 56 S HN -0.424 7.899 8.310 0.021 0.000 0.476 57 L N 0.195 121.432 121.223 0.022 0.000 2.005 57 L HA -0.365 3.986 4.340 0.019 0.000 0.207 57 L C 1.137 178.018 176.870 0.017 0.000 1.072 57 L CA 3.348 58.200 54.840 0.021 0.000 0.744 57 L CB -0.056 42.017 42.059 0.024 0.000 0.895 57 L HN -0.328 7.800 8.230 0.026 0.118 0.433 58 K N -2.016 118.395 120.400 0.018 0.000 2.228 58 K HA -0.448 3.881 4.320 0.015 0.000 0.205 58 K C 2.644 179.251 176.600 0.012 0.000 1.045 58 K CA 3.477 59.773 56.287 0.014 0.000 0.931 58 K CB -0.562 31.946 32.500 0.013 0.000 0.727 58 K HN -0.579 7.683 8.250 0.020 0.000 0.458 59 E N -1.693 118.514 120.200 0.012 0.000 2.046 59 E HA -0.319 4.035 4.350 0.008 0.000 0.190 59 E C 1.822 178.429 176.600 0.011 0.000 0.982 59 E CA 2.759 59.165 56.400 0.010 0.000 0.800 59 E CB -0.246 29.460 29.700 0.010 0.000 0.756 59 E HN -0.482 7.739 8.360 0.013 0.147 0.449 60 K N -0.958 119.449 120.400 0.012 0.000 2.034 60 K HA -0.293 4.034 4.320 0.012 0.000 0.214 60 K C 3.097 179.705 176.600 0.013 0.000 1.051 60 K CA 2.873 59.168 56.287 0.013 0.000 0.931 60 K CB -0.216 32.292 32.500 0.013 0.000 0.715 60 K HN -0.427 7.747 8.250 0.013 0.084 0.446 61 I N -1.265 119.314 120.570 0.014 0.000 2.252 61 I HA -0.400 3.780 4.170 0.018 0.000 0.245 61 I C 1.278 177.403 176.117 0.014 0.000 1.102 61 I CA 3.360 64.669 61.300 0.016 0.000 1.385 61 I CB -0.186 37.825 38.000 0.018 0.000 1.064 61 I HN -0.740 7.478 8.210 0.014 0.000 0.414 62 A N -1.119 121.708 122.820 0.011 0.000 2.104 62 A HA -0.298 4.091 4.320 0.008 -0.064 0.223 62 A C 2.092 179.681 177.584 0.008 0.000 1.164 62 A CA 2.742 54.784 52.037 0.009 0.000 0.659 62 A CB -0.843 18.160 19.000 0.007 0.000 0.808 62 A HN -0.054 8.041 8.150 0.011 0.062 0.465 63 G N -3.163 105.643 108.800 0.009 0.000 2.395 63 G HA2 -0.228 3.737 3.960 0.007 0.000 0.214 63 G HA3 -0.228 3.738 3.960 0.009 0.000 0.214 63 G C 0.993 175.899 174.900 0.009 0.000 1.177 63 G CA 1.412 46.517 45.100 0.009 0.000 0.794 63 G HN -0.583 7.550 8.290 0.010 0.163 0.532 64 E N 0.294 120.501 120.200 0.012 0.000 2.031 64 E HA -0.167 4.191 4.350 0.012 0.000 0.193 64 E C 2.034 178.641 176.600 0.012 0.000 0.994 64 E CA 1.820 58.228 56.400 0.013 0.000 0.800 64 E CB -0.082 29.629 29.700 0.017 0.000 0.752 64 E HN -0.444 7.841 8.360 0.013 0.083 0.447 65 I N -6.982 113.596 120.570 0.012 0.000 3.111 65 I HA -0.090 4.086 4.170 0.010 0.000 0.272 65 I C 0.153 176.274 176.117 0.007 0.000 1.268 65 I CA 0.924 62.230 61.300 0.010 0.000 1.467 65 I CB 0.406 38.413 38.000 0.012 0.000 1.087 65 I HN -0.570 7.648 8.210 0.013 0.000 0.467 66 Q N -2.934 116.870 119.800 0.007 0.000 2.478 66 Q HA -0.381 4.038 4.340 0.005 -0.076 0.286 66 Q C -1.742 174.260 176.000 0.003 0.000 1.299 66 Q CA 1.047 56.852 55.803 0.005 0.000 0.826 66 Q CB -1.766 26.975 28.738 0.004 0.000 1.199 66 Q HN -0.230 7.883 8.270 0.008 0.161 0.451 67 I N -1.241 119.331 120.570 0.004 0.000 2.545 67 I HA 0.454 4.624 4.170 0.000 0.000 0.292 67 I C -2.399 173.718 176.117 0.001 0.000 1.040 67 I CA -3.497 57.804 61.300 0.002 0.000 1.068 67 I CB 2.855 40.856 38.000 0.002 0.000 1.251 67 I HN -0.505 7.620 8.210 0.005 0.088 0.424 68 P HA 0.128 4.548 4.420 -0.001 0.000 0.271 68 P C 0.148 177.445 177.300 -0.005 0.000 1.216 68 P CA -0.236 62.862 63.100 -0.003 0.000 0.771 68 P CB 0.672 32.368 31.700 -0.006 0.000 0.864 69 A N 5.351 128.169 122.820 -0.003 0.000 2.009 69 A HA -0.457 3.863 4.320 -0.000 0.000 0.222 69 A C 2.195 179.772 177.584 -0.011 0.000 1.175 69 A CA 3.459 55.494 52.037 -0.003 0.000 0.651 69 A CB -0.617 18.383 19.000 -0.000 0.000 0.815 69 A HN 0.659 8.808 8.150 -0.001 0.000 0.459 70 N N -4.477 114.215 118.700 -0.014 0.000 2.084 70 N HA -0.283 4.440 4.740 -0.028 0.000 0.190 70 N C 1.299 176.792 175.510 -0.029 0.000 1.030 70 N CA 2.833 55.869 53.050 -0.023 0.000 0.849 70 N CB -0.301 38.174 38.487 -0.021 0.000 1.012 70 N HN 0.032 8.372 8.380 -0.011 0.034 0.423 71 K N -2.408 117.979 120.400 -0.022 0.000 1.965 71 K HA -0.193 4.110 4.320 -0.027 0.000 0.214 71 K C 0.818 177.405 176.600 -0.023 0.000 1.046 71 K CA 1.387 57.661 56.287 -0.022 0.000 0.944 71 K CB 0.491 32.983 32.500 -0.014 0.000 0.726 71 K HN -0.211 7.946 8.250 -0.016 0.084 0.441 72 Q N -2.455 117.337 119.800 -0.013 0.000 2.364 72 Q HA -0.110 4.350 4.340 -0.004 -0.122 0.267 72 Q C -0.757 175.237 176.000 -0.010 0.000 0.999 72 Q CA 0.476 56.275 55.803 -0.006 0.000 0.886 72 Q CB 0.931 29.671 28.738 0.004 0.000 1.243 72 Q HN -0.592 7.673 8.270 -0.009 0.000 0.415 73 K N 1.076 121.476 120.400 -0.000 0.000 2.345 73 K HA 0.410 4.721 4.320 -0.015 0.000 0.255 73 K C -1.543 175.096 176.600 0.066 0.000 0.934 73 K CA -1.555 54.734 56.287 0.004 0.000 0.801 73 K CB 3.280 35.748 32.500 -0.053 0.000 1.137 73 K HN 0.210 8.467 8.250 0.011 0.000 0.424 74 L N 4.750 126.017 121.223 0.074 0.000 2.295 74 L HA 0.574 5.112 4.340 0.059 -0.162 0.285 74 L C -0.445 176.496 176.870 0.118 0.000 1.035 74 L CA -1.063 53.820 54.840 0.072 0.000 0.806 74 L CB 2.299 44.378 42.059 0.033 0.000 1.214 74 L HN 0.545 8.806 8.230 0.053 0.000 0.426 75 S N 3.608 119.342 115.700 0.056 0.000 2.502 75 S HA 0.295 4.751 4.470 -0.024 0.000 0.304 75 S C -1.318 173.201 174.600 -0.134 0.000 1.097 75 S CA -0.643 57.530 58.200 -0.045 0.000 1.045 75 S CB 2.818 65.946 63.200 -0.120 0.000 1.019 75 S HN 0.486 8.816 8.310 0.033 0.000 0.481 76 G N 1.306 109.974 108.800 -0.221 0.000 2.511 76 G HA2 0.411 4.267 3.960 -0.173 0.000 0.318 76 G HA3 0.411 4.188 3.960 -0.306 0.000 0.318 76 G C -1.378 173.382 174.900 -0.234 0.000 1.210 76 G CA -1.938 43.020 45.100 -0.236 0.000 0.969 76 G HN 0.303 8.306 8.290 -0.262 0.131 0.484 77 K N 0.958 121.245 120.400 -0.189 0.000 2.071 77 K HA -0.420 3.805 4.320 -0.158 0.000 0.217 77 K C 1.793 178.294 176.600 -0.165 0.000 1.054 77 K CA 2.909 59.097 56.287 -0.166 0.000 0.937 77 K CB -0.120 32.288 32.500 -0.154 0.000 0.719 77 K HN 0.494 8.642 8.250 -0.170 0.000 0.454 78 A N -3.048 119.667 122.820 -0.175 0.000 1.898 78 A HA -0.111 4.158 4.320 -0.085 0.000 0.216 78 A C -0.027 177.447 177.584 -0.183 0.000 1.181 78 A CA 1.327 53.282 52.037 -0.137 0.000 0.620 78 A CB 0.168 19.118 19.000 -0.083 0.000 0.819 78 A HN 0.160 8.190 8.150 -0.199 -0.000 0.442 79 G N -4.809 103.826 108.800 -0.276 0.000 2.356 79 G HA2 -0.154 3.561 3.960 -0.410 0.000 0.288 79 G HA3 -0.154 3.652 3.960 -0.256 0.000 0.288 79 G C -1.776 172.941 174.900 -0.305 0.000 1.302 79 G CA -0.620 44.284 45.100 -0.325 0.000 0.887 79 G HN -0.921 7.086 8.290 -0.327 0.087 0.521 80 F N 0.245 120.120 119.950 -0.125 0.000 2.433 80 F HA -0.248 4.363 4.527 -0.109 -0.150 0.398 80 F C 0.556 176.264 175.800 -0.153 0.000 1.002 80 F CA 0.899 58.831 58.000 -0.113 0.000 1.053 80 F CB -0.763 38.199 39.000 -0.063 0.000 0.928 80 F HN 0.102 8.048 8.300 -0.590 0.000 0.529 81 L N 5.186 126.395 121.223 -0.023 0.000 2.453 81 L HA -0.125 4.020 4.340 -0.325 0.000 0.272 81 L C 0.110 177.017 176.870 0.061 0.000 1.182 81 L CA 0.436 55.208 54.840 -0.114 0.000 0.858 81 L CB -0.303 41.677 42.059 -0.132 0.000 1.120 81 L HN -0.251 7.980 8.230 0.002 0.000 0.474 82 K N 2.815 123.304 120.400 0.149 0.000 2.183 82 K HA 0.158 4.521 4.320 0.072 0.000 0.274 82 K C 0.749 177.408 176.600 0.099 0.000 1.009 82 K CA -1.219 55.136 56.287 0.113 0.000 0.888 82 K CB 0.853 33.418 32.500 0.109 0.000 1.078 82 K HN -0.361 8.050 8.250 0.268 0.000 0.459 83 D N 5.081 125.513 120.400 0.053 0.000 2.149 83 D HA -0.365 4.382 4.640 0.047 -0.078 0.198 83 D C 0.992 177.308 176.300 0.027 0.000 0.990 83 D CA 3.551 57.573 54.000 0.038 0.000 0.839 83 D CB -0.400 40.411 40.800 0.019 0.000 0.948 83 D HN 0.541 8.933 8.370 0.038 0.000 0.460 84 N N -1.608 117.101 118.700 0.016 0.000 2.309 84 N HA -0.179 4.556 4.740 -0.007 0.000 0.182 84 N C 0.164 175.655 175.510 -0.032 0.000 1.018 84 N CA 0.817 53.862 53.050 -0.008 0.000 0.876 84 N CB -0.025 38.453 38.487 -0.015 0.000 0.972 84 N HN 0.172 8.546 8.380 0.020 0.018 0.434 85 M N -1.408 118.178 119.600 -0.023 0.000 2.227 85 M HA 0.087 4.446 4.480 -0.202 0.000 0.316 85 M C -1.132 175.131 176.300 -0.061 0.000 1.144 85 M CA 0.202 55.432 55.300 -0.117 0.000 1.121 85 M CB 1.577 34.088 32.600 -0.148 0.000 1.440 85 M HN -0.451 7.706 8.290 0.029 0.150 0.473 86 S N -1.410 114.208 115.700 -0.138 0.000 2.758 86 S HA 0.412 5.006 4.470 0.009 -0.119 0.292 86 S C 1.252 175.851 174.600 -0.003 0.000 1.131 86 S CA -0.801 57.377 58.200 -0.037 0.000 0.997 86 S CB 1.969 65.158 63.200 -0.019 0.000 1.111 86 S HN 0.320 8.467 8.310 -0.273 0.000 0.552 87 L N 0.809 122.058 121.223 0.043 0.000 2.102 87 L HA -0.096 4.332 4.340 0.145 0.000 0.202 87 L C 1.637 178.450 176.870 -0.094 0.000 1.076 87 L CA 2.825 57.698 54.840 0.055 0.000 0.761 87 L CB -0.329 41.773 42.059 0.072 0.000 0.921 87 L HN -0.024 8.234 8.230 0.046 0.000 0.444 88 A N -1.063 121.715 122.820 -0.070 0.000 1.917 88 A HA -0.379 3.577 4.320 -0.607 0.000 0.219 88 A C 2.009 179.350 177.584 -0.406 0.000 1.182 88 A CA 2.993 54.897 52.037 -0.221 0.000 0.633 88 A CB -0.931 18.180 19.000 0.186 0.000 0.819 88 A HN -0.322 7.851 8.150 0.039 0.000 0.448 89 H N -1.817 117.072 119.070 -0.302 0.000 2.319 89 H HA -0.304 4.111 4.556 -0.234 0.000 0.297 89 H C 1.060 176.163 175.328 -0.374 0.000 1.097 89 H CA 3.063 58.906 56.048 -0.342 0.000 1.285 89 H CB -0.050 29.449 29.762 -0.439 0.000 1.368 89 H HN 0.229 8.472 8.280 -0.051 0.006 0.495 90 Y N -5.864 114.395 120.300 -0.068 0.000 2.578 90 Y HA -0.093 4.442 4.550 -0.025 0.000 0.297 90 Y C -1.093 174.634 175.900 -0.288 0.000 1.176 90 Y CA 0.332 58.364 58.100 -0.114 0.000 1.315 90 Y CB -0.463 37.947 38.460 -0.084 0.000 1.031 90 Y HN -0.802 7.291 8.280 -0.176 0.081 0.524 91 N N -4.098 114.280 118.700 -0.537 0.000 2.780 91 N HA -0.413 2.917 4.740 -2.466 -0.069 0.247 91 N C -1.743 173.404 175.510 -0.606 0.000 1.076 91 N CA 0.810 53.268 53.050 -0.985 0.000 0.688 91 N CB -1.947 36.422 38.487 -0.197 0.000 0.957 91 N HN -0.121 7.640 8.380 -0.625 0.244 0.551 92 V N -0.371 119.197 119.914 -0.576 0.000 2.328 92 V HA 0.032 4.177 4.120 0.042 0.000 0.278 92 V C -1.052 175.209 176.094 0.280 0.000 1.021 92 V CA -0.379 61.902 62.300 -0.031 0.000 0.838 92 V CB 0.225 32.040 31.823 -0.012 0.000 0.999 92 V HN -0.569 7.136 8.190 -0.809 0.000 0.447 93 G N 5.685 114.693 108.800 0.346 0.000 2.524 93 G HA2 -0.072 3.932 3.960 0.074 0.000 0.306 93 G HA3 -0.072 3.946 3.960 0.097 0.000 0.306 93 G C -1.287 173.540 174.900 -0.121 0.000 1.420 93 G CA 0.396 45.567 45.100 0.117 0.000 1.086 93 G HN -0.396 8.055 8.290 0.268 0.000 0.591 94 A N 1.492 124.237 122.820 -0.125 0.000 2.154 94 A HA -0.380 3.880 4.320 -0.099 0.000 0.274 94 A C -0.282 177.245 177.584 -0.095 0.000 1.373 94 A CA 1.096 53.056 52.037 -0.129 0.000 0.751 94 A CB -1.300 17.596 19.000 -0.173 0.000 1.149 94 A HN 0.488 8.587 8.150 -0.086 0.000 0.337 95 G N -1.397 107.367 108.800 -0.059 0.000 4.203 95 G HA2 -0.195 3.739 3.960 -0.042 0.000 0.197 95 G HA3 -0.195 3.756 3.960 -0.013 0.000 0.197 95 G C -1.078 173.799 174.900 -0.037 0.000 1.112 95 G CA 0.106 45.185 45.100 -0.036 0.000 0.856 95 G HN 0.262 8.515 8.290 -0.062 0.000 0.317 96 E N 1.702 121.893 120.200 -0.016 0.000 2.366 96 E HA -0.014 4.298 4.350 -0.062 0.000 0.266 96 E C -1.086 175.476 176.600 -0.063 0.000 1.051 96 E CA 0.085 56.461 56.400 -0.040 0.000 0.884 96 E CB 0.753 30.443 29.700 -0.017 0.000 1.006 96 E HN -0.180 8.192 8.360 0.019 0.000 0.417 97 I N 2.272 122.796 120.570 -0.078 0.000 2.465 97 I HA 0.197 4.313 4.170 -0.090 0.000 0.291 97 I C -0.450 175.624 176.117 -0.071 0.000 1.014 97 I CA -1.113 60.139 61.300 -0.081 0.000 1.093 97 I CB 2.045 39.996 38.000 -0.081 0.000 1.267 97 I HN 0.018 8.178 8.210 -0.084 0.000 0.431 98 L N 6.020 127.207 121.223 -0.059 0.000 2.344 98 L HA 0.502 4.800 4.340 -0.071 0.000 0.272 98 L C -0.504 176.349 176.870 -0.029 0.000 1.035 98 L CA -1.217 53.591 54.840 -0.052 0.000 0.807 98 L CB 1.860 43.893 42.059 -0.043 0.000 1.237 98 L HN -0.006 8.188 8.230 -0.060 0.000 0.442 99 T N 3.290 117.827 114.554 -0.028 0.000 2.888 99 T HA 0.339 4.694 4.350 0.009 0.000 0.284 99 T C -1.919 172.789 174.700 0.015 0.000 1.017 99 T CA -0.446 61.651 62.100 -0.004 0.000 1.022 99 T CB 1.510 70.369 68.868 -0.015 0.000 1.013 99 T HN 0.321 8.533 8.240 -0.046 0.000 0.465 100 L N 6.561 127.800 121.223 0.027 0.000 2.325 100 L HA 0.530 5.031 4.340 0.039 -0.137 0.281 100 L C -1.760 175.133 176.870 0.039 0.000 1.004 100 L CA -0.850 54.011 54.840 0.034 0.000 0.823 100 L CB 2.296 44.373 42.059 0.030 0.000 1.236 100 L HN 0.478 8.725 8.230 0.028 0.000 0.415 101 S N 6.550 122.281 115.700 0.051 0.000 2.472 101 S HA 0.420 4.914 4.470 0.041 0.000 0.303 101 S C -1.705 172.915 174.600 0.032 0.000 1.099 101 S CA -0.737 57.494 58.200 0.051 0.000 1.077 101 S CB 2.284 65.537 63.200 0.088 0.000 1.031 101 S HN 0.496 8.843 8.310 0.061 0.000 0.487 102 L N 2.584 123.820 121.223 0.023 0.000 2.292 102 L HA 0.159 4.504 4.340 0.008 0.000 0.284 102 L C -0.975 175.897 176.870 0.004 0.000 1.065 102 L CA -0.875 53.971 54.840 0.011 0.000 0.806 102 L CB 1.606 43.671 42.059 0.009 0.000 1.175 102 L HN 0.419 8.664 8.230 0.024 0.000 0.431 103 R N 4.855 125.351 120.500 -0.006 0.000 2.345 103 R HA -0.174 4.155 4.340 -0.018 0.000 0.331 103 R C -0.310 175.984 176.300 -0.011 0.000 1.067 103 R CA 0.765 56.856 56.100 -0.016 0.000 0.962 103 R CB -0.174 30.110 30.300 -0.028 0.000 0.987 103 R HN 0.406 8.671 8.270 -0.008 0.000 0.451 104 E N 1.975 122.171 120.200 -0.007 0.000 4.675 104 E HA -0.245 4.103 4.350 -0.003 0.000 0.163 104 E C -1.040 175.559 176.600 -0.002 0.000 1.720 104 E CA 0.500 56.897 56.400 -0.005 0.000 1.052 104 E CB -0.332 29.363 29.700 -0.008 0.000 1.047 104 E HN 0.225 8.581 8.360 -0.006 0.000 0.344 105 R N 2.645 123.146 120.500 0.002 0.000 2.537 105 R HA -0.099 4.242 4.340 0.003 0.000 0.281 105 R C 0.013 176.314 176.300 0.000 0.000 0.988 105 R CA 0.748 56.849 56.100 0.002 0.000 1.077 105 R CB 0.417 30.719 30.300 0.004 0.000 0.932 105 R HN 0.244 8.516 8.270 0.003 0.000 0.409 106 S N 5.136 120.836 115.700 0.000 0.000 2.343 106 S HA -0.181 4.289 4.470 -0.001 0.000 0.212 106 S C 0.700 175.300 174.600 -0.000 0.000 1.033 106 S CA 2.080 60.279 58.200 -0.001 0.000 1.004 106 S CB 0.381 63.581 63.200 -0.000 0.000 0.977 106 S HN 0.309 8.619 8.310 0.001 0.000 0.427 107 G N -0.835 107.964 108.800 -0.000 0.000 2.906 107 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.196 107 G HA3 -0.138 3.822 3.960 -0.001 0.000 0.196 107 G C -2.340 172.560 174.900 -0.001 0.000 2.215 107 G CA -0.151 44.949 45.100 -0.000 0.000 1.518 107 G HN 0.027 8.317 8.290 0.000 0.000 0.495 108 P HA 0.098 4.517 4.420 -0.001 0.000 0.239 108 P C -0.832 176.467 177.300 -0.001 0.000 1.184 108 P CA 0.518 63.617 63.100 -0.001 0.000 0.760 108 P CB 0.222 31.921 31.700 -0.001 0.000 0.884 109 S N -0.048 115.652 115.700 -0.001 0.000 2.665 109 S HA 0.121 4.590 4.470 -0.001 0.000 0.230 109 S C -0.322 174.278 174.600 -0.001 0.000 1.326 109 S CA -0.594 57.605 58.200 -0.000 0.000 1.055 109 S CB -0.323 62.877 63.200 0.000 0.000 1.178 109 S HN -0.314 7.890 8.310 -0.001 0.106 0.489 110 S N 4.736 120.435 115.700 -0.001 0.000 2.713 110 S HA 0.182 4.651 4.470 -0.002 0.000 0.283 110 S C 0.650 175.248 174.600 -0.003 0.000 1.161 110 S CA -0.156 58.043 58.200 -0.002 0.000 0.999 110 S CB 1.109 64.307 63.200 -0.003 0.000 1.039 110 S HN -0.191 8.118 8.310 -0.002 0.000 0.548 111 G N 0.000 108.797 108.800 -0.004 0.000 5.446 111 G HA2 0.000 nan 3.960 nan 0.000 0.244 111 G HA3 0.000 3.955 3.960 -0.008 0.000 0.244 111 G CA 0.000 45.096 45.100 -0.006 0.000 0.502 111 G HN 0.000 8.287 8.290 -0.005 0.000 0.925