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 2dmj_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGMAE SSDKLYRVEY AKSGRASCKK CSESIPKDSL RMAIMVQSPM DATA SEQUENCE FDGKVPHWYH FSCFWKVGHS IRHPDVEVDG FSELRWDDQQ KVKKTAEAGG DATA SEQUENCE SGPSSG 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 3.969 3.960 0.016 0.000 0.244 1 G C 0.000 174.912 174.900 0.020 0.000 0.946 1 G CA 0.000 45.112 45.100 0.020 0.000 0.502 2 S N 1.438 117.153 115.700 0.025 0.000 2.563 2 S HA -0.011 4.471 4.470 0.020 0.000 0.284 2 S C 0.770 175.384 174.600 0.023 0.000 1.331 2 S CA -0.745 57.469 58.200 0.024 0.000 1.047 2 S CB 1.348 64.565 63.200 0.029 0.000 0.859 2 S HN -0.083 8.244 8.310 0.029 0.000 0.514 3 S N 2.097 117.809 115.700 0.020 0.000 2.348 3 S HA -0.025 4.455 4.470 0.016 0.000 0.219 3 S C 0.563 175.176 174.600 0.021 0.000 1.033 3 S CA 0.431 58.641 58.200 0.018 0.000 0.974 3 S CB 0.409 63.617 63.200 0.014 0.000 0.868 3 S HN 0.382 8.703 8.310 0.018 0.000 0.459 4 G N 1.026 109.840 108.800 0.023 0.000 2.712 4 G HA2 -0.217 3.760 3.960 0.028 0.000 0.686 4 G HA3 -0.217 3.761 3.960 0.029 0.000 0.686 4 G C -1.495 173.418 174.900 0.021 0.000 1.321 4 G CA -0.740 44.375 45.100 0.026 0.000 0.813 4 G HN -0.501 7.802 8.290 0.021 0.000 0.599 5 S N 0.480 116.193 115.700 0.022 0.000 2.775 5 S HA 0.307 4.787 4.470 0.017 0.000 0.277 5 S C -0.623 173.989 174.600 0.020 0.000 1.156 5 S CA -0.333 57.878 58.200 0.019 0.000 1.081 5 S CB 1.609 64.819 63.200 0.017 0.000 1.054 5 S HN 0.011 8.336 8.310 0.026 0.000 0.482 6 S N 5.000 120.711 115.700 0.018 0.000 2.634 6 S HA 0.257 4.739 4.470 0.020 0.000 0.261 6 S C 0.234 174.843 174.600 0.015 0.000 1.271 6 S CA -0.061 58.149 58.200 0.018 0.000 0.985 6 S CB 0.635 63.844 63.200 0.015 0.000 0.968 6 S HN 0.294 8.614 8.310 0.016 0.000 0.568 7 G N -0.343 108.465 108.800 0.015 0.000 2.468 7 G HA2 -0.205 3.762 3.960 0.011 0.000 0.143 7 G HA3 -0.205 3.762 3.960 0.013 0.000 0.143 7 G C -1.436 173.473 174.900 0.014 0.000 1.065 7 G CA -0.361 44.747 45.100 0.013 0.000 0.776 7 G HN 0.172 8.471 8.290 0.015 0.000 0.486 8 M N 1.381 120.989 119.600 0.015 0.000 2.181 8 M HA 0.261 4.751 4.480 0.016 0.000 0.323 8 M C -1.349 174.959 176.300 0.012 0.000 1.004 8 M CA -0.321 54.989 55.300 0.015 0.000 0.941 8 M CB 1.001 33.612 32.600 0.018 0.000 1.579 8 M HN -0.329 7.970 8.290 0.014 0.000 0.427 9 A N 4.383 127.210 122.820 0.012 0.000 2.303 9 A HA 0.347 4.672 4.320 0.008 0.000 0.320 9 A C -0.927 176.663 177.584 0.010 0.000 1.192 9 A CA -0.380 51.663 52.037 0.010 0.000 0.821 9 A CB 0.880 19.885 19.000 0.009 0.000 1.188 9 A HN 0.341 8.499 8.150 0.014 0.000 0.492 10 E N 3.716 123.920 120.200 0.006 0.000 2.224 10 E HA 0.240 4.596 4.350 0.010 0.000 0.265 10 E C -0.503 176.099 176.600 0.003 0.000 0.878 10 E CA -0.300 56.103 56.400 0.006 0.000 0.759 10 E CB 2.243 31.944 29.700 0.002 0.000 1.164 10 E HN 0.283 8.646 8.360 0.004 0.000 0.414 11 S N 4.334 120.038 115.700 0.006 0.000 2.388 11 S HA -0.064 4.407 4.470 0.002 0.000 0.223 11 S C 0.414 175.015 174.600 0.001 0.000 1.034 11 S CA 1.141 59.343 58.200 0.004 0.000 0.963 11 S CB 0.259 63.463 63.200 0.008 0.000 0.827 11 S HN 0.168 8.483 8.310 0.009 0.000 0.481 12 S N 2.980 118.681 115.700 0.002 0.000 2.566 12 S HA 0.096 4.563 4.470 -0.006 0.000 0.324 12 S C -0.858 173.735 174.600 -0.011 0.000 1.081 12 S CA -0.400 57.799 58.200 -0.002 0.000 1.105 12 S CB 1.220 64.423 63.200 0.005 0.000 0.981 12 S HN -0.322 7.991 8.310 0.006 0.000 0.464 13 D N 7.683 128.070 120.400 -0.022 0.000 3.008 13 D HA 0.010 4.629 4.640 -0.035 0.000 0.242 13 D C -0.767 175.499 176.300 -0.057 0.000 1.222 13 D CA -0.162 53.815 54.000 -0.038 0.000 0.883 13 D CB -0.867 39.908 40.800 -0.042 0.000 1.110 13 D HN 0.366 8.724 8.370 -0.020 0.000 0.455 14 K N -0.791 119.584 120.400 -0.042 0.000 2.550 14 K HA -0.283 4.008 4.320 -0.048 0.000 0.280 14 K C 0.588 177.115 176.600 -0.122 0.000 0.987 14 K CA 0.834 57.090 56.287 -0.051 0.000 1.048 14 K CB 0.252 32.751 32.500 -0.001 0.000 0.879 14 K HN -0.432 7.690 8.250 -0.023 0.114 0.491 15 L N 1.196 122.287 121.223 -0.221 0.000 2.072 15 L HA -0.137 4.005 4.340 -0.330 0.000 0.205 15 L C 0.411 176.991 176.870 -0.483 0.000 1.079 15 L CA 2.160 56.737 54.840 -0.437 0.000 0.752 15 L CB 0.530 42.170 42.059 -0.698 0.000 0.906 15 L HN 0.508 8.628 8.230 -0.183 0.000 0.436 16 Y N -5.713 114.561 120.300 -0.044 0.000 2.453 16 Y HA 0.387 5.143 4.550 -0.047 -0.235 0.326 16 Y C -0.280 175.591 175.900 -0.048 0.000 1.186 16 Y CA -1.744 56.334 58.100 -0.037 0.000 1.200 16 Y CB 2.079 40.540 38.460 0.000 0.000 1.247 16 Y HN -0.857 7.314 8.280 -0.181 0.000 0.482 17 R N 0.946 121.509 120.500 0.105 0.000 2.605 17 R HA 0.210 4.739 4.340 0.082 -0.140 0.291 17 R C -2.289 174.070 176.300 0.098 0.000 1.226 17 R CA -0.094 56.049 56.100 0.072 0.000 0.981 17 R CB 3.278 33.599 30.300 0.034 0.000 1.215 17 R HN 0.016 8.358 8.270 0.121 0.000 0.428 18 V N 7.398 127.345 119.914 0.055 0.000 2.427 18 V HA 0.517 4.847 4.120 0.065 -0.171 0.286 18 V C -2.274 173.791 176.094 -0.049 0.000 1.034 18 V CA -1.681 60.626 62.300 0.011 0.000 0.893 18 V CB 2.901 34.693 31.823 -0.051 0.000 0.982 18 V HN 0.387 8.611 8.190 0.056 0.000 0.452 19 E N 6.655 126.810 120.200 -0.075 0.000 2.380 19 E HA 0.173 4.272 4.350 -0.420 0.000 0.281 19 E C -1.796 174.676 176.600 -0.214 0.000 0.999 19 E CA -1.553 54.721 56.400 -0.210 0.000 0.800 19 E CB 3.223 32.896 29.700 -0.046 0.000 1.228 19 E HN -0.097 8.265 8.360 0.004 0.000 0.436 20 Y N 1.578 121.856 120.300 -0.037 0.000 2.770 20 Y HA -0.221 4.439 4.550 -0.066 -0.149 0.342 20 Y C 0.619 176.458 175.900 -0.101 0.000 1.221 20 Y CA 0.110 58.171 58.100 -0.065 0.000 1.560 20 Y CB -1.518 36.906 38.460 -0.060 0.000 1.213 20 Y HN 0.347 8.257 8.280 -0.618 0.000 0.525 21 A N 5.738 128.552 122.820 -0.010 0.000 2.624 21 A HA -0.276 3.878 4.320 -0.277 0.000 0.231 21 A C -0.188 177.339 177.584 -0.095 0.000 1.034 21 A CA 1.250 53.202 52.037 -0.141 0.000 0.754 21 A CB 0.738 19.652 19.000 -0.144 0.000 0.953 21 A HN 0.317 8.374 8.150 0.014 0.102 0.509 22 K N 1.028 121.337 120.400 -0.153 0.000 2.214 22 K HA -0.128 4.158 4.320 -0.056 0.000 0.201 22 K C 0.409 176.953 176.600 -0.092 0.000 1.049 22 K CA 2.125 58.353 56.287 -0.098 0.000 0.978 22 K CB 0.577 33.017 32.500 -0.100 0.000 0.842 22 K HN 0.402 8.503 8.250 -0.249 0.000 0.474 23 S N -5.424 110.201 115.700 -0.127 0.000 2.697 23 S HA 0.235 4.662 4.470 -0.073 0.000 0.289 23 S C -1.333 173.201 174.600 -0.110 0.000 1.149 23 S CA -1.876 56.265 58.200 -0.098 0.000 0.850 23 S CB 2.761 65.910 63.200 -0.085 0.000 1.151 23 S HN -0.590 7.611 8.310 -0.181 0.000 0.491 24 G N -0.565 108.189 108.800 -0.076 0.000 3.882 24 G HA2 0.323 4.470 3.960 -0.076 0.000 0.283 24 G HA3 0.323 4.257 3.960 -0.042 0.000 0.283 24 G C -0.590 174.271 174.900 -0.064 0.000 1.283 24 G CA -0.346 44.715 45.100 -0.065 0.000 1.402 24 G HN 0.294 8.548 8.290 -0.060 0.000 0.618 25 R N -1.418 119.026 120.500 -0.092 0.000 2.194 25 R HA 0.131 4.440 4.340 -0.051 0.000 0.194 25 R C 0.202 176.446 176.300 -0.094 0.000 0.985 25 R CA -0.143 55.911 56.100 -0.075 0.000 1.104 25 R CB 1.204 31.465 30.300 -0.065 0.000 1.092 25 R HN -0.778 7.330 8.270 -0.125 0.087 0.555 26 A N 1.027 123.745 122.820 -0.170 0.000 2.580 26 A HA -0.122 4.127 4.320 -0.118 0.000 0.244 26 A C -1.275 176.236 177.584 -0.122 0.000 1.045 26 A CA 0.236 52.151 52.037 -0.204 0.000 0.761 26 A CB 0.394 19.076 19.000 -0.531 0.000 0.962 26 A HN 0.014 8.037 8.150 -0.212 0.000 0.512 27 S N -0.884 114.785 115.700 -0.052 0.000 2.687 27 S HA 0.477 5.051 4.470 -0.048 -0.132 0.283 27 S C -1.294 173.251 174.600 -0.093 0.000 1.170 27 S CA -1.751 56.416 58.200 -0.055 0.000 1.008 27 S CB 2.171 65.346 63.200 -0.043 0.000 1.026 27 S HN -0.275 8.032 8.310 -0.006 0.000 0.541 28 C N 0.973 120.220 119.300 -0.090 0.000 2.382 28 C HA 0.543 5.040 4.460 -0.283 -0.207 0.327 28 C C -0.389 174.513 174.990 -0.147 0.000 1.250 28 C CA -1.985 56.947 59.018 -0.144 0.000 1.707 28 C CB 2.743 30.505 27.740 0.035 0.000 2.272 28 C HN -0.141 8.069 8.230 -0.032 0.000 0.506 29 K N 6.129 126.334 120.400 -0.325 0.000 2.675 29 K HA 0.187 4.451 4.320 -0.092 0.000 0.213 29 K C -0.523 176.223 176.600 0.243 0.000 1.074 29 K CA -0.468 55.742 56.287 -0.128 0.000 1.172 29 K CB -1.353 30.953 32.500 -0.323 0.000 0.927 29 K HN 0.271 8.084 8.250 -0.729 0.000 0.471 30 K N -1.389 119.167 120.400 0.261 0.000 2.567 30 K HA 0.053 4.512 4.320 0.233 0.000 0.199 30 K C 0.531 177.230 176.600 0.166 0.000 1.412 30 K CA 0.850 57.303 56.287 0.277 0.000 1.020 30 K CB 1.882 34.613 32.500 0.386 0.000 1.487 30 K HN -0.511 7.748 8.250 0.169 0.093 0.531 31 C N -2.356 117.045 119.300 0.169 0.000 3.336 31 C HA 0.411 4.924 4.460 0.088 0.000 0.291 31 C C 0.446 175.489 174.990 0.087 0.000 1.363 31 C CA -1.615 57.471 59.018 0.114 0.000 1.737 31 C CB 0.514 28.318 27.740 0.107 0.000 2.274 31 C HN -0.455 7.901 8.230 0.210 0.000 0.663 32 S N 0.468 116.218 115.700 0.084 0.000 3.711 32 S HA -0.435 4.209 4.470 0.031 -0.156 0.374 32 S C -1.289 173.346 174.600 0.059 0.000 0.969 32 S CA 1.269 59.499 58.200 0.051 0.000 1.198 32 S CB -1.237 61.984 63.200 0.035 0.000 0.903 32 S HN 0.124 8.492 8.310 0.096 0.000 0.493 33 E N -1.098 119.161 120.200 0.098 0.000 2.393 33 E HA 0.273 4.663 4.350 0.067 0.000 0.265 33 E C -1.510 175.155 176.600 0.108 0.000 0.941 33 E CA -1.767 54.697 56.400 0.108 0.000 0.801 33 E CB 3.643 33.423 29.700 0.133 0.000 1.313 33 E HN -0.266 8.171 8.360 0.128 0.000 0.435 34 S N 0.331 116.084 115.700 0.089 0.000 2.415 34 S HA 0.222 4.703 4.470 0.018 0.000 0.313 34 S C 0.347 174.994 174.600 0.078 0.000 1.067 34 S CA -0.803 57.426 58.200 0.049 0.000 1.099 34 S CB 0.097 63.310 63.200 0.022 0.000 0.991 34 S HN 0.210 8.569 8.310 0.081 0.000 0.491 35 I N 5.116 125.697 120.570 0.018 0.000 2.906 35 I HA -0.193 4.114 4.170 0.228 0.000 0.301 35 I C -0.856 175.267 176.117 0.011 0.000 1.221 35 I CA -0.208 61.089 61.300 -0.004 0.000 1.435 35 I CB -0.456 37.401 38.000 -0.239 0.000 1.345 35 I HN -0.113 8.070 8.210 -0.045 0.000 0.558 36 P HA 0.085 4.516 4.420 0.018 0.000 0.272 36 P C -1.472 175.822 177.300 -0.010 0.000 1.230 36 P CA -0.763 62.356 63.100 0.032 0.000 0.788 36 P CB 0.993 32.728 31.700 0.059 0.000 0.949 37 K N 0.721 121.107 120.400 -0.022 0.000 2.270 37 K HA -0.338 3.946 4.320 -0.059 0.000 0.276 37 K C -0.105 176.480 176.600 -0.025 0.000 1.023 37 K CA 0.866 57.130 56.287 -0.038 0.000 0.955 37 K CB 0.435 32.912 32.500 -0.039 0.000 0.975 37 K HN -0.171 8.070 8.250 -0.015 0.000 0.471 38 D N 1.307 121.693 120.400 -0.024 0.000 2.835 38 D HA -0.379 4.345 4.640 0.000 -0.084 0.230 38 D C -2.101 174.206 176.300 0.012 0.000 1.130 38 D CA 1.434 55.424 54.000 -0.017 0.000 0.738 38 D CB -1.012 39.758 40.800 -0.051 0.000 1.090 38 D HN 0.147 8.497 8.370 -0.034 0.000 0.433 39 S N -4.482 111.244 115.700 0.044 0.000 2.536 39 S HA 0.201 4.708 4.470 0.063 0.000 0.298 39 S C -0.939 173.723 174.600 0.103 0.000 1.083 39 S CA -1.469 56.773 58.200 0.071 0.000 0.995 39 S CB 2.996 66.241 63.200 0.075 0.000 1.058 39 S HN -0.661 7.662 8.310 0.022 0.000 0.488 40 L N 4.243 125.525 121.223 0.097 0.000 2.456 40 L HA 0.038 4.395 4.340 0.028 0.000 0.277 40 L C -1.469 175.460 176.870 0.097 0.000 1.124 40 L CA 0.248 55.111 54.840 0.039 0.000 0.880 40 L CB 0.132 42.109 42.059 -0.136 0.000 1.192 40 L HN 0.528 8.798 8.230 0.066 0.000 0.463 41 R N 3.995 124.537 120.500 0.071 0.000 2.837 41 R HA 0.493 4.946 4.340 0.188 0.000 0.271 41 R C -1.858 174.539 176.300 0.161 0.000 0.993 41 R CA -2.046 54.131 56.100 0.128 0.000 0.931 41 R CB 3.475 33.803 30.300 0.047 0.000 1.206 41 R HN -0.605 7.672 8.270 0.012 0.000 0.474 42 M N -0.674 119.043 119.600 0.195 0.000 2.762 42 M HA 0.448 5.073 4.480 0.068 -0.104 0.306 42 M C -1.689 174.808 176.300 0.328 0.000 1.223 42 M CA -1.034 54.329 55.300 0.105 0.000 0.896 42 M CB 4.043 36.375 32.600 -0.446 0.000 1.684 42 M HN 0.435 8.865 8.290 0.233 0.000 0.491 43 A N -0.620 122.300 122.820 0.167 0.000 2.435 43 A HA 0.931 5.373 4.320 -0.160 -0.218 0.304 43 A C -2.114 175.538 177.584 0.113 0.000 1.064 43 A CA -1.821 50.148 52.037 -0.113 0.000 0.727 43 A CB 3.408 21.982 19.000 -0.711 0.000 1.284 43 A HN 0.212 8.428 8.150 0.110 0.000 0.415 44 I N 0.157 120.729 120.570 0.004 0.000 2.569 44 I HA 0.269 4.419 4.170 -0.034 0.000 0.290 44 I C -1.154 174.833 176.117 -0.217 0.000 1.088 44 I CA -0.983 60.306 61.300 -0.018 0.000 1.047 44 I CB 4.623 42.661 38.000 0.064 0.000 1.237 44 I HN 0.612 8.701 8.210 -0.130 0.043 0.421 45 M N 7.290 126.709 119.600 -0.301 0.000 2.094 45 M HA 0.223 4.510 4.480 -0.321 0.000 0.348 45 M C -0.524 175.606 176.300 -0.283 0.000 1.267 45 M CA -1.073 54.046 55.300 -0.302 0.000 1.125 45 M CB -0.956 31.482 32.600 -0.270 0.000 1.527 45 M HN 0.165 8.231 8.290 -0.373 0.000 0.447 46 V N 1.233 120.939 119.914 -0.347 0.000 3.001 46 V HA 0.476 4.482 4.120 -0.191 0.000 0.314 46 V C -1.676 174.279 176.094 -0.233 0.000 1.099 46 V CA -2.931 59.199 62.300 -0.283 0.000 0.989 46 V CB 3.063 34.689 31.823 -0.328 0.000 1.040 46 V HN 0.071 7.989 8.190 -0.454 0.000 0.434 47 Q N 3.110 122.833 119.800 -0.128 0.000 2.349 47 Q HA 0.397 4.907 4.340 -0.064 -0.208 0.254 47 Q C -0.204 175.779 176.000 -0.029 0.000 0.980 47 Q CA -0.989 54.775 55.803 -0.065 0.000 0.924 47 Q CB 0.413 29.131 28.738 -0.034 0.000 1.209 47 Q HN 0.227 8.435 8.270 -0.104 0.000 0.445 48 S N 8.289 123.992 115.700 0.005 0.000 2.545 48 S HA 0.342 4.845 4.470 0.055 0.000 0.275 48 S C -0.917 173.736 174.600 0.089 0.000 1.299 48 S CA -1.822 56.417 58.200 0.067 0.000 1.048 48 S CB 0.597 63.868 63.200 0.118 0.000 0.938 48 S HN 0.562 8.875 8.310 0.004 0.000 0.496 49 P HA -0.018 4.428 4.420 0.044 0.000 0.219 49 P C -0.188 177.151 177.300 0.064 0.000 1.150 49 P CA 2.215 65.350 63.100 0.057 0.000 0.814 49 P CB 0.341 32.069 31.700 0.047 0.000 0.787 50 M N -3.377 116.280 119.600 0.094 0.000 2.248 50 M HA -0.091 4.419 4.480 0.050 0.000 0.265 50 M C 1.221 177.583 176.300 0.103 0.000 1.079 50 M CA 1.745 57.098 55.300 0.088 0.000 1.150 50 M CB -0.611 32.051 32.600 0.102 0.000 1.366 50 M HN -0.098 8.257 8.290 0.109 0.000 0.433 51 F N -1.388 118.568 119.950 0.010 0.000 2.802 51 F HA -0.107 4.423 4.527 0.006 0.000 0.300 51 F C -0.420 175.377 175.800 -0.005 0.000 1.168 51 F CA 0.122 58.124 58.000 0.004 0.000 1.433 51 F CB -0.019 38.984 39.000 0.006 0.000 1.115 51 F HN -0.592 7.884 8.300 0.293 0.000 0.582 52 D N -1.605 118.850 120.400 0.091 0.000 2.733 52 D HA -0.394 4.319 4.640 0.041 -0.048 0.232 52 D C -0.865 175.475 176.300 0.068 0.000 1.161 52 D CA 1.253 55.276 54.000 0.038 0.000 0.653 52 D CB -1.048 39.735 40.800 -0.028 0.000 1.052 52 D HN -0.597 7.646 8.370 0.105 0.190 0.424 53 G N -4.988 103.910 108.800 0.164 0.000 2.650 53 G HA2 0.103 4.112 3.960 0.081 0.000 0.310 53 G HA3 0.103 4.208 3.960 0.241 0.000 0.310 53 G C -2.909 172.055 174.900 0.107 0.000 1.270 53 G CA -0.407 44.790 45.100 0.161 0.000 0.810 53 G HN -0.696 7.722 8.290 0.215 0.002 0.493 54 K N 0.317 120.745 120.400 0.048 0.000 2.185 54 K HA 0.841 5.344 4.320 -0.105 -0.246 0.269 54 K C -0.691 175.819 176.600 -0.151 0.000 0.987 54 K CA -0.802 55.441 56.287 -0.073 0.000 0.865 54 K CB 1.807 34.255 32.500 -0.088 0.000 1.090 54 K HN -0.049 8.246 8.250 0.074 0.000 0.450 55 V N -0.860 118.893 119.914 -0.268 0.000 2.709 55 V HA 0.556 4.487 4.120 -0.314 0.000 0.308 55 V C -2.991 172.901 176.094 -0.336 0.000 1.062 55 V CA -4.467 57.633 62.300 -0.332 0.000 0.901 55 V CB 2.311 33.901 31.823 -0.388 0.000 1.003 55 V HN 0.545 8.557 8.190 -0.297 0.000 0.425 56 P HA 0.112 4.371 4.420 -0.440 -0.103 0.269 56 P C -1.271 175.784 177.300 -0.408 0.000 1.252 56 P CA -0.277 62.564 63.100 -0.432 0.000 0.780 56 P CB -0.516 30.892 31.700 -0.487 0.000 0.829 57 H N 5.327 124.099 119.070 -0.496 0.000 2.597 57 H HA 0.183 4.499 4.556 -0.400 0.000 0.303 57 H C -0.560 174.469 175.328 -0.498 0.000 1.057 57 H CA -1.108 54.688 56.048 -0.420 0.000 1.261 57 H CB 1.876 31.550 29.762 -0.146 0.000 1.397 57 H HN 0.740 8.736 8.280 -0.281 0.116 0.461 58 W N 4.328 125.494 121.300 -0.223 0.000 2.316 58 W HA 0.279 5.157 4.660 -0.025 -0.233 0.311 58 W C -0.815 175.448 176.519 -0.426 0.000 1.217 58 W CA -1.311 55.913 57.345 -0.202 0.000 1.199 58 W CB 1.153 30.503 29.460 -0.183 0.000 1.202 58 W HN 0.601 8.655 8.180 -0.211 0.000 0.528 59 Y N -0.021 120.431 120.300 0.253 0.000 2.406 59 Y HA 0.310 4.924 4.550 0.107 0.000 0.340 59 Y C -0.120 175.873 175.900 0.155 0.000 0.975 59 Y CA -1.277 56.926 58.100 0.171 0.000 1.056 59 Y CB 3.343 41.921 38.460 0.197 0.000 1.210 59 Y HN 0.776 9.201 8.280 0.432 0.114 0.448 60 H N 4.363 123.619 119.070 0.310 0.000 3.044 60 H HA -0.223 4.468 4.556 0.225 0.000 0.356 60 H C 1.225 176.711 175.328 0.264 0.000 1.134 60 H CA 2.652 58.850 56.048 0.250 0.000 1.387 60 H CB 0.763 30.648 29.762 0.206 0.000 1.325 60 H HN 0.409 8.866 8.280 0.294 0.000 0.609 61 F N 3.667 123.766 119.950 0.249 0.000 2.147 61 F HA -0.448 4.113 4.527 0.056 0.000 0.301 61 F C 0.343 176.294 175.800 0.252 0.000 1.084 61 F CA 3.793 61.897 58.000 0.174 0.000 1.268 61 F CB 0.265 39.381 39.000 0.193 0.000 1.009 61 F HN -0.016 8.618 8.300 0.557 0.000 0.486 62 S N -2.168 113.700 115.700 0.279 0.000 2.398 62 S HA -0.127 4.542 4.470 0.332 0.000 0.220 62 S C 1.568 176.296 174.600 0.213 0.000 1.046 62 S CA 2.037 60.385 58.200 0.248 0.000 0.953 62 S CB -0.064 63.268 63.200 0.220 0.000 0.856 62 S HN -0.227 8.300 8.310 0.393 0.019 0.506 63 C N 3.736 123.183 119.300 0.245 0.000 2.375 63 C HA -0.337 4.226 4.460 0.172 0.000 0.274 63 C C 2.053 177.098 174.990 0.091 0.000 1.190 63 C CA 4.313 63.468 59.018 0.229 0.000 1.775 63 C CB -1.885 26.100 27.740 0.408 0.000 2.067 63 C HN -0.128 8.286 8.230 0.306 0.000 0.463 64 F N 0.584 120.466 119.950 -0.112 0.000 2.154 64 F HA -0.403 3.882 4.527 -0.403 0.000 0.301 64 F C 0.948 176.480 175.800 -0.446 0.000 1.087 64 F CA 4.045 61.806 58.000 -0.399 0.000 1.274 64 F CB -0.116 38.520 39.000 -0.608 0.000 1.009 64 F HN 0.189 8.636 8.300 0.249 0.002 0.485 65 W N -4.012 117.375 121.300 0.145 0.000 2.523 65 W HA -0.300 4.394 4.660 0.056 0.000 0.278 65 W C 1.602 178.080 176.519 -0.068 0.000 1.236 65 W CA 1.105 58.465 57.345 0.026 0.000 1.306 65 W CB 0.289 29.733 29.460 -0.028 0.000 1.101 65 W HN -0.068 7.948 8.180 -0.036 0.142 0.577 66 K N -1.176 119.307 120.400 0.138 0.000 2.020 66 K HA -0.436 3.925 4.320 0.068 0.000 0.212 66 K C 2.321 178.893 176.600 -0.047 0.000 1.050 66 K CA 3.085 59.402 56.287 0.049 0.000 0.929 66 K CB -0.047 32.484 32.500 0.051 0.000 0.714 66 K HN -0.335 7.912 8.250 0.154 0.096 0.443 67 V N -8.000 111.820 119.914 -0.155 0.000 2.380 67 V HA -0.275 3.734 4.120 -0.186 0.000 0.251 67 V C 0.810 176.739 176.094 -0.275 0.000 1.063 67 V CA 2.100 64.246 62.300 -0.258 0.000 1.055 67 V CB 0.164 31.714 31.823 -0.454 0.000 0.657 67 V HN -0.412 7.669 8.190 -0.181 0.000 0.455 68 G N -1.247 107.414 108.800 -0.231 0.000 2.337 68 G HA2 -0.274 3.715 3.960 -0.049 0.000 0.134 68 G HA3 -0.274 3.569 3.960 -0.194 0.000 0.134 68 G C -0.927 173.821 174.900 -0.252 0.000 1.052 68 G CA -0.551 44.443 45.100 -0.177 0.000 0.737 68 G HN -0.710 7.352 8.290 -0.176 0.122 0.485 69 H N 1.047 120.029 119.070 -0.147 0.000 2.702 69 H HA 0.220 4.701 4.556 -0.126 0.000 0.252 69 H C -0.615 174.803 175.328 0.150 0.000 1.493 69 H CA -1.830 54.103 56.048 -0.192 0.000 1.273 69 H CB -1.093 28.192 29.762 -0.795 0.000 1.537 69 H HN -0.468 7.754 8.280 -0.097 0.000 0.547 70 S N 3.177 119.035 115.700 0.264 0.000 2.585 70 S HA -0.035 4.691 4.470 0.426 0.000 0.273 70 S C -0.746 174.006 174.600 0.252 0.000 1.339 70 S CA 0.440 58.810 58.200 0.282 0.000 1.028 70 S CB 0.794 64.058 63.200 0.107 0.000 0.906 70 S HN -0.090 8.307 8.310 0.144 0.000 0.528 71 I N 4.991 125.702 120.570 0.235 0.000 2.512 71 I HA 0.134 4.369 4.170 0.109 0.000 0.287 71 I C -1.021 175.106 176.117 0.016 0.000 1.069 71 I CA -0.550 60.830 61.300 0.133 0.000 1.056 71 I CB 2.292 40.386 38.000 0.156 0.000 1.229 71 I HN 0.322 8.661 8.210 0.216 0.000 0.429 72 R N 4.883 125.362 120.500 -0.034 0.000 2.056 72 R HA -0.074 4.136 4.340 -0.215 0.000 0.227 72 R C -0.082 175.990 176.300 -0.381 0.000 1.149 72 R CA 1.395 57.370 56.100 -0.208 0.000 0.937 72 R CB 1.218 31.415 30.300 -0.171 0.000 0.835 72 R HN 0.213 8.497 8.270 0.022 0.000 0.430 73 H N -2.497 116.549 119.070 -0.041 0.000 2.539 73 H HA 0.490 4.964 4.556 -0.137 0.000 0.247 73 H C -1.532 173.695 175.328 -0.168 0.000 1.363 73 H CA -2.684 53.297 56.048 -0.112 0.000 1.371 73 H CB 0.904 30.609 29.762 -0.095 0.000 1.438 73 H HN -0.531 7.899 8.280 0.033 -0.130 0.523 74 P HA -0.084 4.307 4.420 -0.048 0.000 0.239 74 P C -0.666 176.273 177.300 -0.603 0.000 1.184 74 P CA 1.204 64.191 63.100 -0.188 0.000 0.760 74 P CB 0.230 31.930 31.700 0.000 0.000 0.884 75 D N -4.043 115.792 120.400 -0.942 0.000 2.183 75 D HA -0.246 3.005 4.640 -2.314 0.000 0.203 75 D C 0.741 176.841 176.300 -0.335 0.000 0.969 75 D CA 2.609 55.918 54.000 -1.151 0.000 0.842 75 D CB 0.342 40.696 40.800 -0.743 0.000 0.957 75 D HN 0.110 8.025 8.370 -0.614 0.086 0.484 76 V N -6.114 113.692 119.914 -0.181 0.000 3.151 76 V HA 0.109 4.208 4.120 -0.034 0.000 0.241 76 V C 1.303 177.396 176.094 -0.002 0.000 1.173 76 V CA 1.759 64.025 62.300 -0.058 0.000 1.154 76 V CB 1.425 33.215 31.823 -0.055 0.000 0.898 76 V HN -0.907 7.157 8.190 -0.182 0.017 0.473 77 E N -0.459 119.754 120.200 0.021 0.000 2.077 77 E HA -0.236 4.165 4.350 0.086 0.000 0.193 77 E C -0.143 176.549 176.600 0.152 0.000 0.989 77 E CA 3.029 59.489 56.400 0.099 0.000 0.800 77 E CB 0.576 30.364 29.700 0.146 0.000 0.746 77 E HN -0.398 7.961 8.360 -0.003 0.000 0.452 78 V N -2.552 117.432 119.914 0.118 0.000 2.383 78 V HA -0.085 4.177 4.120 0.237 0.000 0.275 78 V C -0.725 175.451 176.094 0.136 0.000 1.036 78 V CA -0.100 62.294 62.300 0.156 0.000 0.889 78 V CB 0.655 32.541 31.823 0.106 0.000 0.985 78 V HN -0.679 7.427 8.190 0.040 0.108 0.459 79 D N 7.495 127.965 120.400 0.117 0.000 2.361 79 D HA -0.107 4.591 4.640 0.097 0.000 0.239 79 D C 1.409 177.775 176.300 0.110 0.000 1.200 79 D CA 1.532 55.591 54.000 0.098 0.000 0.915 79 D CB 1.483 42.321 40.800 0.064 0.000 1.170 79 D HN 0.015 8.359 8.370 0.119 0.098 0.444 80 G N 3.332 112.188 108.800 0.094 0.000 2.458 80 G HA2 -0.482 3.696 3.960 0.040 0.000 0.237 80 G HA3 -0.482 3.714 3.960 0.022 -0.222 0.237 80 G C 0.826 175.769 174.900 0.072 0.000 1.113 80 G CA 1.216 46.349 45.100 0.055 0.000 0.655 80 G HN 0.384 8.726 8.290 0.087 0.000 0.513 81 F N 2.152 122.090 119.950 -0.020 0.000 2.053 81 F HA -0.497 4.009 4.527 -0.035 0.000 0.295 81 F C 0.277 176.077 175.800 0.000 0.000 1.102 81 F CA 4.167 62.158 58.000 -0.015 0.000 1.225 81 F CB -0.110 38.895 39.000 0.007 0.000 0.961 81 F HN -0.415 7.912 8.300 0.253 0.125 0.495 82 S N -2.637 113.266 115.700 0.339 0.000 2.383 82 S HA -0.306 4.339 4.470 0.291 0.000 0.229 82 S C 1.149 175.807 174.600 0.098 0.000 1.030 82 S CA 2.669 61.003 58.200 0.224 0.000 1.002 82 S CB -0.047 63.257 63.200 0.173 0.000 0.829 82 S HN 0.139 8.662 8.310 0.356 0.000 0.467 83 E N -0.495 119.743 120.200 0.064 0.000 2.077 83 E HA -0.222 4.160 4.350 0.055 0.000 0.193 83 E C 0.876 177.485 176.600 0.014 0.000 0.989 83 E CA 1.158 57.581 56.400 0.038 0.000 0.800 83 E CB 0.292 30.009 29.700 0.029 0.000 0.746 83 E HN -0.337 7.955 8.360 0.080 0.115 0.452 84 L N -1.477 119.705 121.223 -0.069 0.000 2.503 84 L HA -0.281 4.048 4.340 -0.018 0.000 0.287 84 L C 0.284 177.141 176.870 -0.022 0.000 1.252 84 L CA 0.911 55.693 54.840 -0.097 0.000 0.835 84 L CB 0.159 42.041 42.059 -0.295 0.000 1.099 84 L HN -0.274 7.816 8.230 -0.095 0.083 0.516 85 R N -0.493 120.043 120.500 0.060 0.000 2.726 85 R HA -0.072 4.333 4.340 0.108 0.000 0.272 85 R C 0.717 177.061 176.300 0.075 0.000 1.097 85 R CA -0.282 55.875 56.100 0.096 0.000 1.198 85 R CB 0.848 31.223 30.300 0.125 0.000 1.114 85 R HN -0.212 8.142 8.270 0.139 0.000 0.550 86 W N 1.990 123.276 121.300 -0.023 0.000 2.317 86 W HA -0.374 4.273 4.660 -0.021 0.000 0.318 86 W C 1.283 177.782 176.519 -0.033 0.000 1.227 86 W CA 4.472 61.805 57.345 -0.020 0.000 1.269 86 W CB -0.275 29.186 29.460 0.002 0.000 1.155 86 W HN 0.627 8.997 8.180 0.317 0.000 0.484 87 D N -2.713 117.803 120.400 0.195 0.000 2.137 87 D HA -0.479 4.055 4.640 -0.178 0.000 0.189 87 D C 2.002 178.175 176.300 -0.212 0.000 0.998 87 D CA 4.019 58.003 54.000 -0.026 0.000 0.839 87 D CB -0.704 40.173 40.800 0.128 0.000 0.962 87 D HN 0.038 8.667 8.370 0.431 0.000 0.446 88 D N 0.327 120.650 120.400 -0.129 0.000 2.126 88 D HA -0.415 4.134 4.640 -0.152 0.000 0.190 88 D C 2.477 178.578 176.300 -0.331 0.000 1.001 88 D CA 3.816 57.707 54.000 -0.182 0.000 0.841 88 D CB -0.524 40.203 40.800 -0.120 0.000 0.949 88 D HN 0.206 8.555 8.370 -0.035 0.000 0.446 89 Q N -0.889 118.616 119.800 -0.491 0.000 2.082 89 Q HA -0.504 2.956 4.340 -1.466 0.000 0.211 89 Q C 2.874 178.655 176.000 -0.366 0.000 1.002 89 Q CA 3.151 58.488 55.803 -0.776 0.000 0.868 89 Q CB -0.057 28.325 28.738 -0.593 0.000 0.931 89 Q HN -0.031 8.006 8.270 -0.388 0.000 0.414 90 Q N -2.332 117.201 119.800 -0.446 0.000 2.084 90 Q HA -0.278 3.919 4.340 -0.238 0.000 0.202 90 Q C 2.136 178.033 176.000 -0.171 0.000 0.978 90 Q CA 2.241 57.824 55.803 -0.367 0.000 0.844 90 Q CB -0.704 27.613 28.738 -0.701 0.000 0.898 90 Q HN -0.163 7.733 8.270 -0.624 0.000 0.426 91 K N 0.578 120.884 120.400 -0.157 0.000 1.991 91 K HA -0.342 3.969 4.320 -0.015 0.000 0.212 91 K C 2.337 179.009 176.600 0.120 0.000 1.049 91 K CA 3.416 59.692 56.287 -0.017 0.000 0.932 91 K CB -0.097 32.382 32.500 -0.034 0.000 0.717 91 K HN -0.162 7.870 8.250 -0.238 0.075 0.441 92 V N -1.354 118.656 119.914 0.160 0.000 2.380 92 V HA -0.494 3.937 4.120 0.518 0.000 0.251 92 V C 1.932 178.161 176.094 0.224 0.000 1.063 92 V CA 4.678 67.173 62.300 0.324 0.000 1.055 92 V CB -0.730 31.289 31.823 0.327 0.000 0.657 92 V HN 0.198 8.403 8.190 0.026 0.000 0.455 93 K N -0.449 120.061 120.400 0.183 0.000 2.002 93 K HA -0.393 3.990 4.320 0.106 0.000 0.209 93 K C 2.534 179.121 176.600 -0.021 0.000 1.048 93 K CA 4.154 60.498 56.287 0.096 0.000 0.930 93 K CB -0.346 32.209 32.500 0.092 0.000 0.714 93 K HN -0.561 7.697 8.250 0.166 0.092 0.438 94 K N -1.871 118.512 120.400 -0.028 0.000 2.074 94 K HA -0.349 3.928 4.320 -0.072 0.000 0.209 94 K C 2.825 179.339 176.600 -0.143 0.000 1.048 94 K CA 3.382 59.629 56.287 -0.067 0.000 0.926 94 K CB -0.153 32.324 32.500 -0.039 0.000 0.713 94 K HN -0.222 8.024 8.250 -0.007 0.000 0.444 95 T N 1.264 115.716 114.554 -0.171 0.000 2.668 95 T HA -0.305 3.803 4.350 -0.405 0.000 0.262 95 T C 1.491 175.755 174.700 -0.727 0.000 1.045 95 T CA 4.490 66.323 62.100 -0.446 0.000 1.152 95 T CB -0.371 68.201 68.868 -0.494 0.000 0.864 95 T HN -0.405 7.796 8.240 -0.053 0.007 0.419 96 A N 1.662 124.105 122.820 -0.629 0.000 1.915 96 A HA -0.457 3.189 4.320 -1.124 0.000 0.220 96 A C 1.900 179.246 177.584 -0.397 0.000 1.198 96 A CA 3.053 54.742 52.037 -0.579 0.000 0.647 96 A CB -0.803 18.130 19.000 -0.112 0.000 0.825 96 A HN 0.302 8.254 8.150 -0.330 0.000 0.456 97 E N -2.755 117.283 120.200 -0.270 0.000 2.058 97 E HA -0.359 3.887 4.350 -0.172 0.000 0.194 97 E C 2.594 179.066 176.600 -0.214 0.000 0.997 97 E CA 2.125 58.406 56.400 -0.198 0.000 0.801 97 E CB -0.455 29.158 29.700 -0.144 0.000 0.746 97 E HN -0.322 7.895 8.360 -0.233 0.003 0.450 98 A N -2.734 119.928 122.820 -0.264 0.000 1.908 98 A HA -0.145 4.074 4.320 -0.168 0.000 0.218 98 A C 0.973 178.407 177.584 -0.250 0.000 1.181 98 A CA 1.212 53.107 52.037 -0.238 0.000 0.627 98 A CB 0.094 18.941 19.000 -0.255 0.000 0.818 98 A HN -0.644 7.252 8.150 -0.294 0.079 0.445 99 G N -0.949 107.622 108.800 -0.382 0.000 2.289 99 G HA2 -0.305 3.461 3.960 -0.323 0.000 0.280 99 G HA3 -0.305 3.559 3.960 -0.159 0.000 0.280 99 G C -0.821 173.967 174.900 -0.186 0.000 1.089 99 G CA 0.363 45.299 45.100 -0.272 0.000 0.939 99 G HN -0.058 7.897 8.290 -0.557 0.000 0.499 100 G N -1.974 106.648 108.800 -0.296 0.000 2.318 100 G HA2 -0.064 3.926 3.960 0.049 0.000 0.302 100 G HA3 -0.064 3.859 3.960 -0.062 0.000 0.302 100 G C -0.974 173.835 174.900 -0.151 0.000 1.633 100 G CA -0.615 44.420 45.100 -0.109 0.000 0.965 100 G HN -0.855 7.079 8.290 -0.593 0.000 0.698 101 S N 0.688 116.369 115.700 -0.033 0.000 2.345 101 S HA -0.057 4.370 4.470 -0.072 0.000 0.220 101 S C 1.208 175.792 174.600 -0.026 0.000 1.031 101 S CA 1.593 59.780 58.200 -0.021 0.000 0.996 101 S CB 0.362 63.598 63.200 0.060 0.000 0.882 101 S HN 0.365 8.708 8.310 0.055 0.000 0.445 102 G N 0.171 108.965 108.800 -0.011 0.000 2.258 102 G HA2 -0.047 3.899 3.960 -0.024 0.000 0.182 102 G HA3 -0.047 3.905 3.960 -0.014 0.000 0.182 102 G C -2.377 172.523 174.900 -0.000 0.000 1.790 102 G CA -0.626 44.466 45.100 -0.013 0.000 1.128 102 G HN -0.563 7.729 8.290 0.004 0.000 0.606 103 P HA 0.033 4.457 4.420 0.008 0.000 0.239 103 P C -0.758 176.542 177.300 -0.000 0.000 1.184 103 P CA -0.450 62.652 63.100 0.002 0.000 0.760 103 P CB 0.527 32.227 31.700 -0.001 0.000 0.884 104 S N -0.078 115.620 115.700 -0.003 0.000 3.159 104 S HA -0.238 4.229 4.470 -0.005 0.000 0.375 104 S C -0.155 174.446 174.600 0.001 0.000 1.068 104 S CA 1.106 59.305 58.200 -0.003 0.000 1.678 104 S CB -1.051 62.146 63.200 -0.004 0.000 1.160 104 S HN -0.220 7.969 8.310 -0.005 0.118 0.605 105 S N 5.886 121.586 115.700 0.000 0.000 2.565 105 S HA 0.106 4.579 4.470 0.003 0.000 0.290 105 S C -0.018 174.583 174.600 0.001 0.000 1.150 105 S CA 0.034 58.236 58.200 0.002 0.000 1.058 105 S CB 1.285 64.486 63.200 0.002 0.000 1.032 105 S HN -0.205 8.104 8.310 -0.001 0.000 0.510 106 G N 0.000 108.801 108.800 0.002 0.000 5.446 106 G HA2 0.000 nan 3.960 nan 0.000 0.244 106 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 106 G CA 0.000 45.101 45.100 0.001 0.000 0.502 106 G HN 0.000 8.292 8.290 0.003 0.000 0.925