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 1x4a_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGMSG GGVIRGPAGN NDCRIYVGNL PPDIRTKDIE DVFYKYGAIR DATA SEQUENCE DIDLKNRRGG PPFAFVEFED PRDAEDAVYG RDGYDYDGYR LRVEFPRSGR DATA SEQUENCE GTGSGPSSG 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 3.954 3.960 -0.009 0.000 0.244 1 G C 0.000 174.892 174.900 -0.014 0.000 0.946 1 G CA 0.000 45.093 45.100 -0.011 0.000 0.502 2 S N -0.293 115.400 115.700 -0.013 0.000 2.595 2 S HA 0.802 5.264 4.470 -0.013 0.000 0.270 2 S C -1.790 172.804 174.600 -0.011 0.000 1.145 2 S CA -0.372 57.819 58.200 -0.014 0.000 0.825 2 S CB 1.982 65.169 63.200 -0.022 0.000 1.107 2 S HN 0.510 8.813 8.310 -0.011 0.000 0.461 3 S N -0.371 115.324 115.700 -0.009 0.000 2.686 3 S HA 0.517 4.984 4.470 -0.006 0.000 0.273 3 S C -1.614 172.987 174.600 0.002 0.000 1.060 3 S CA 0.057 58.255 58.200 -0.003 0.000 0.845 3 S CB 1.165 64.365 63.200 -0.000 0.000 1.086 3 S HN 0.426 8.730 8.310 -0.010 0.000 0.461 4 G N 0.905 109.710 108.800 0.008 0.000 2.489 4 G HA2 0.762 4.735 3.960 0.023 0.000 0.327 4 G HA3 0.762 4.735 3.960 0.022 0.000 0.327 4 G C -1.934 172.979 174.900 0.023 0.000 1.189 4 G CA -0.440 44.671 45.100 0.019 0.000 0.962 4 G HN 0.339 8.633 8.290 0.006 0.000 0.486 5 S N -1.035 114.684 115.700 0.032 0.000 2.587 5 S HA 0.063 4.548 4.470 0.025 0.000 0.269 5 S C -0.972 173.650 174.600 0.035 0.000 1.154 5 S CA -0.019 58.198 58.200 0.029 0.000 0.824 5 S CB 0.803 64.017 63.200 0.023 0.000 1.118 5 S HN -0.026 8.310 8.310 0.043 0.000 0.462 6 S N 1.100 116.818 115.700 0.029 0.000 3.278 6 S HA -0.118 4.366 4.470 0.024 0.000 0.857 6 S C -1.058 173.562 174.600 0.034 0.000 1.108 6 S CA 0.685 58.902 58.200 0.029 0.000 1.109 6 S CB 0.605 63.823 63.200 0.030 0.000 0.774 6 S HN 0.228 8.552 8.310 0.024 0.000 0.261 7 G N 0.472 109.289 108.800 0.029 0.000 3.108 7 G HA2 0.426 4.409 3.960 0.038 0.000 0.268 7 G HA3 0.426 4.403 3.960 0.029 0.000 0.268 7 G C -1.871 173.046 174.900 0.027 0.000 1.361 7 G CA -0.756 44.362 45.100 0.031 0.000 1.047 7 G HN -0.285 8.020 8.290 0.025 0.000 0.540 8 M N -1.251 118.365 119.600 0.027 0.000 2.284 8 M HA 0.297 4.792 4.480 0.026 0.000 0.281 8 M C -1.679 174.636 176.300 0.026 0.000 1.083 8 M CA 0.021 55.337 55.300 0.026 0.000 0.965 8 M CB 2.229 34.843 32.600 0.022 0.000 1.717 8 M HN -0.131 8.176 8.290 0.029 0.000 0.479 9 S N 3.316 119.032 115.700 0.027 0.000 2.686 9 S HA 0.266 4.751 4.470 0.025 0.000 0.273 9 S C -1.159 173.457 174.600 0.026 0.000 1.060 9 S CA 0.359 58.574 58.200 0.025 0.000 0.845 9 S CB 1.641 64.854 63.200 0.021 0.000 1.086 9 S HN 0.404 8.731 8.310 0.029 0.000 0.461 10 G N 0.533 109.347 108.800 0.024 0.000 2.236 10 G HA2 -0.078 3.894 3.960 0.020 0.000 0.231 10 G HA3 -0.078 3.898 3.960 0.026 0.000 0.231 10 G C -2.225 172.689 174.900 0.023 0.000 1.334 10 G CA -0.279 44.835 45.100 0.023 0.000 1.137 10 G HN 0.018 8.320 8.290 0.021 0.000 0.482 11 G N -2.066 106.750 108.800 0.026 0.000 2.716 11 G HA2 0.137 4.113 3.960 0.025 0.000 0.299 11 G HA3 0.137 4.108 3.960 0.018 0.000 0.299 11 G C -1.936 172.982 174.900 0.030 0.000 1.450 11 G CA 0.736 45.851 45.100 0.025 0.000 0.968 11 G HN -0.166 8.141 8.290 0.028 0.000 0.566 12 G N 1.054 109.876 108.800 0.037 0.000 2.364 12 G HA2 0.000 3.980 3.960 0.033 0.000 0.286 12 G HA3 0.000 3.990 3.960 0.050 0.000 0.286 12 G C -1.173 173.761 174.900 0.056 0.000 1.241 12 G CA 0.414 45.541 45.100 0.044 0.000 0.887 12 G HN -0.343 7.968 8.290 0.035 0.000 0.484 13 V N -2.112 117.846 119.914 0.073 0.000 5.726 13 V HA -0.453 3.721 4.120 0.090 0.000 0.260 13 V C -0.707 175.422 176.094 0.059 0.000 0.657 13 V CA 0.153 62.511 62.300 0.097 0.000 0.584 13 V CB -0.804 31.133 31.823 0.191 0.000 0.241 13 V HN 0.108 8.338 8.190 0.067 0.000 0.652 14 I N -0.482 120.110 120.570 0.037 0.000 2.145 14 I HA -0.329 3.846 4.170 0.009 0.000 0.244 14 I C -0.860 175.266 176.117 0.015 0.000 1.075 14 I CA 2.056 63.367 61.300 0.018 0.000 1.332 14 I CB -0.050 37.958 38.000 0.014 0.000 1.033 14 I HN -0.110 8.122 8.210 0.037 0.000 0.410 15 R N -1.457 119.061 120.500 0.030 0.000 2.604 15 R HA 0.251 4.605 4.340 0.023 0.000 0.281 15 R C -0.839 175.493 176.300 0.054 0.000 1.020 15 R CA -1.118 55.000 56.100 0.030 0.000 0.899 15 R CB 1.924 32.233 30.300 0.015 0.000 1.205 15 R HN -0.687 7.611 8.270 0.037 -0.006 0.450 16 G N 1.572 110.416 108.800 0.074 0.000 2.504 16 G HA2 0.291 4.317 3.960 0.111 0.000 0.288 16 G HA3 0.291 4.345 3.960 0.157 0.000 0.288 16 G C -1.560 173.353 174.900 0.023 0.000 1.182 16 G CA -1.227 43.930 45.100 0.095 0.000 0.894 16 G HN 0.164 8.494 8.290 0.067 0.000 0.521 17 P HA 0.084 4.487 4.420 -0.027 0.000 0.276 17 P C -1.502 175.744 177.300 -0.091 0.000 1.243 17 P CA -0.164 62.913 63.100 -0.039 0.000 0.768 17 P CB 0.454 32.132 31.700 -0.036 0.000 0.856 18 A N 3.991 126.766 122.820 -0.075 0.000 2.413 18 A HA 0.424 4.654 4.320 -0.150 0.000 0.307 18 A C -0.257 177.289 177.584 -0.064 0.000 1.087 18 A CA -0.409 51.572 52.037 -0.094 0.000 0.750 18 A CB 2.312 21.270 19.000 -0.070 0.000 1.296 18 A HN 0.084 8.204 8.150 -0.048 0.000 0.423 19 G N 0.286 109.048 108.800 -0.064 0.000 2.890 19 G HA2 0.083 4.023 3.960 -0.033 0.000 0.199 19 G HA3 0.083 4.018 3.960 -0.042 0.000 0.199 19 G C -1.701 173.184 174.900 -0.026 0.000 1.729 19 G CA 0.361 45.437 45.100 -0.040 0.000 0.767 19 G HN 0.268 8.511 8.290 -0.079 0.000 0.804 20 N N -0.031 118.658 118.700 -0.019 0.000 3.063 20 N HA 0.107 4.845 4.740 -0.002 0.000 0.242 20 N C -1.806 173.706 175.510 0.003 0.000 1.146 20 N CA 0.817 53.864 53.050 -0.005 0.000 0.974 20 N CB 0.401 38.885 38.487 -0.004 0.000 1.584 20 N HN -0.085 8.282 8.380 -0.022 0.000 0.636 21 N N 2.640 121.350 118.700 0.016 0.000 3.533 21 N HA 0.053 4.808 4.740 0.024 0.000 0.229 21 N C -2.125 173.417 175.510 0.054 0.000 1.418 21 N CA 0.099 53.166 53.050 0.029 0.000 0.880 21 N CB 1.452 39.955 38.487 0.027 0.000 1.415 21 N HN -0.224 8.168 8.380 0.021 0.000 0.491 22 D N -0.332 120.107 120.400 0.066 0.000 2.650 22 D HA 0.290 4.993 4.640 0.104 0.000 0.255 22 D C -0.797 175.586 176.300 0.139 0.000 1.135 22 D CA -0.526 53.530 54.000 0.093 0.000 1.099 22 D CB 2.610 43.445 40.800 0.058 0.000 1.273 22 D HN -0.046 8.358 8.370 0.057 0.000 0.628 23 C N -3.699 115.713 119.300 0.187 0.000 4.356 23 C HA -0.338 4.294 4.460 0.286 0.000 0.296 23 C C -1.584 173.577 174.990 0.285 0.000 1.424 23 C CA 0.302 59.469 59.018 0.248 0.000 2.000 23 C CB -1.091 26.767 27.740 0.197 0.000 1.262 23 C HN 0.384 8.716 8.230 0.171 0.000 0.789 24 R N -2.166 118.519 120.500 0.309 0.000 2.387 24 R HA 0.674 5.314 4.340 0.203 -0.178 0.314 24 R C -1.216 175.240 176.300 0.260 0.000 0.958 24 R CA -1.790 54.470 56.100 0.267 0.000 0.846 24 R CB 1.887 32.340 30.300 0.256 0.000 1.147 24 R HN -0.532 7.931 8.270 0.344 0.013 0.447 25 I N -3.215 117.403 120.570 0.079 0.000 2.545 25 I HA 0.395 4.426 4.170 -0.232 0.000 0.292 25 I C -2.889 173.158 176.117 -0.116 0.000 1.040 25 I CA -1.597 59.607 61.300 -0.161 0.000 1.068 25 I CB 3.748 41.540 38.000 -0.347 0.000 1.251 25 I HN 0.426 8.674 8.210 0.065 0.000 0.424 26 Y N 7.117 127.252 120.300 -0.276 0.000 2.320 26 Y HA 0.506 4.756 4.550 -0.742 -0.145 0.334 26 Y C -2.026 173.683 175.900 -0.318 0.000 1.055 26 Y CA -1.655 56.147 58.100 -0.496 0.000 1.143 26 Y CB 2.261 40.420 38.460 -0.501 0.000 1.193 26 Y HN 0.355 8.644 8.280 0.014 0.000 0.477 27 V N 8.564 127.957 119.914 -0.868 0.000 2.417 27 V HA 0.333 4.433 4.120 -0.249 -0.129 0.291 27 V C -1.020 174.640 176.094 -0.724 0.000 1.024 27 V CA -0.858 61.126 62.300 -0.527 0.000 0.861 27 V CB 1.478 33.126 31.823 -0.291 0.000 0.985 27 V HN 0.657 8.205 8.190 -1.071 0.000 0.436 28 G N 3.934 112.536 108.800 -0.329 0.000 2.788 28 G HA2 0.467 4.286 3.960 -0.235 0.000 0.293 28 G HA3 0.467 4.459 3.960 0.053 0.000 0.293 28 G C -1.852 173.015 174.900 -0.056 0.000 1.305 28 G CA -2.316 42.693 45.100 -0.152 0.000 1.005 28 G HN 0.657 8.744 8.290 -0.131 0.124 0.496 29 N N -3.074 115.607 118.700 -0.031 0.000 2.738 29 N HA -0.437 4.260 4.740 -0.072 0.000 0.249 29 N C -0.923 174.519 175.510 -0.113 0.000 1.047 29 N CA 1.057 54.073 53.050 -0.057 0.000 0.707 29 N CB -1.587 36.898 38.487 -0.002 0.000 0.937 29 N HN 0.375 8.754 8.380 -0.002 0.000 0.545 30 L N -2.667 118.470 121.223 -0.143 0.000 2.358 30 L HA 0.241 4.502 4.340 -0.130 0.000 0.268 30 L C -2.486 174.237 176.870 -0.245 0.000 1.032 30 L CA -2.370 52.372 54.840 -0.163 0.000 0.805 30 L CB 1.057 43.026 42.059 -0.151 0.000 1.253 30 L HN -0.889 7.271 8.230 -0.117 0.000 0.452 31 P HA 0.290 4.473 4.420 -0.395 0.000 0.276 31 P C -1.717 175.532 177.300 -0.084 0.000 1.252 31 P CA -2.263 60.742 63.100 -0.158 0.000 0.802 31 P CB -0.505 31.276 31.700 0.135 0.000 1.035 32 P HA -0.061 4.339 4.420 -0.034 0.000 0.224 32 P C -0.398 176.908 177.300 0.010 0.000 1.157 32 P CA 1.067 64.160 63.100 -0.013 0.000 0.799 32 P CB 0.314 32.021 31.700 0.011 0.000 0.809 33 D N -1.498 118.931 120.400 0.047 0.000 3.071 33 D HA 0.062 4.722 4.640 0.032 0.000 0.259 33 D C -0.910 175.429 176.300 0.065 0.000 1.331 33 D CA -1.285 52.748 54.000 0.055 0.000 0.861 33 D CB -0.262 40.584 40.800 0.078 0.000 1.059 33 D HN -0.035 8.363 8.370 0.077 0.018 0.486 34 I N -1.465 119.116 120.570 0.018 0.000 2.664 34 I HA 0.058 4.247 4.170 0.032 0.000 0.308 34 I C -1.069 175.027 176.117 -0.034 0.000 0.984 34 I CA -1.187 60.103 61.300 -0.017 0.000 1.213 34 I CB 2.062 40.005 38.000 -0.094 0.000 1.379 34 I HN -0.594 7.535 8.210 -0.009 0.076 0.501 35 R N 5.756 126.231 120.500 -0.042 0.000 2.807 35 R HA 0.405 4.718 4.340 -0.045 0.000 0.276 35 R C 0.102 176.365 176.300 -0.061 0.000 0.979 35 R CA -1.356 54.720 56.100 -0.039 0.000 0.928 35 R CB 3.559 33.854 30.300 -0.008 0.000 1.191 35 R HN 0.014 8.251 8.270 -0.054 0.000 0.471 36 T N 4.507 119.024 114.554 -0.062 0.000 2.962 36 T HA -0.351 3.945 4.350 -0.089 0.000 0.270 36 T C 1.585 176.256 174.700 -0.050 0.000 1.088 36 T CA 3.291 65.349 62.100 -0.070 0.000 1.127 36 T CB 0.207 69.032 68.868 -0.071 0.000 0.883 36 T HN 0.292 8.499 8.240 -0.056 0.000 0.493 37 K N 0.840 121.220 120.400 -0.033 0.000 1.991 37 K HA -0.259 4.043 4.320 -0.029 0.000 0.207 37 K C 1.717 178.317 176.600 -0.000 0.000 1.045 37 K CA 3.731 60.005 56.287 -0.022 0.000 0.937 37 K CB -0.145 32.342 32.500 -0.020 0.000 0.720 37 K HN -0.173 8.029 8.250 -0.031 0.029 0.438 38 D N -1.192 119.217 120.400 0.014 0.000 2.133 38 D HA -0.300 4.393 4.640 0.088 0.000 0.192 38 D C 2.441 178.771 176.300 0.049 0.000 1.001 38 D CA 3.333 57.366 54.000 0.055 0.000 0.844 38 D CB -0.557 40.281 40.800 0.062 0.000 0.944 38 D HN -0.055 8.320 8.370 0.009 0.000 0.447 39 I N -2.089 118.483 120.570 0.004 0.000 2.394 39 I HA -0.410 3.840 4.170 0.135 0.000 0.251 39 I C 1.362 177.583 176.117 0.173 0.000 1.136 39 I CA 3.369 64.718 61.300 0.083 0.000 1.425 39 I CB -0.139 37.852 38.000 -0.015 0.000 1.079 39 I HN -0.429 7.762 8.210 -0.038 -0.004 0.425 40 E N 1.269 121.510 120.200 0.069 0.000 2.015 40 E HA -0.364 4.018 4.350 0.053 0.000 0.191 40 E C 2.030 178.723 176.600 0.154 0.000 0.991 40 E CA 3.442 59.885 56.400 0.071 0.000 0.802 40 E CB -0.281 29.420 29.700 0.002 0.000 0.759 40 E HN 0.105 8.324 8.360 0.021 0.154 0.447 41 D N -1.576 118.863 120.400 0.065 0.000 2.351 41 D HA -0.203 4.367 4.640 -0.117 0.000 0.216 41 D C 1.962 178.368 176.300 0.177 0.000 0.968 41 D CA 2.839 56.851 54.000 0.020 0.000 0.899 41 D CB -0.352 40.410 40.800 -0.062 0.000 0.907 41 D HN 0.242 8.524 8.370 0.025 0.103 0.514 42 V N -0.402 119.633 119.914 0.201 0.000 2.249 42 V HA -0.373 3.815 4.120 0.113 0.000 0.239 42 V C 1.215 177.417 176.094 0.180 0.000 1.038 42 V CA 3.639 66.035 62.300 0.160 0.000 1.005 42 V CB 0.212 32.128 31.823 0.155 0.000 0.646 42 V HN -0.551 7.655 8.190 0.198 0.102 0.455 43 F N -1.990 118.074 119.950 0.190 0.000 2.604 43 F HA -0.239 4.597 4.527 0.515 0.000 0.298 43 F C 2.685 178.701 175.800 0.360 0.000 1.131 43 F CA 3.337 61.534 58.000 0.329 0.000 1.457 43 F CB -0.437 38.642 39.000 0.132 0.000 1.095 43 F HN -0.161 8.525 8.300 0.644 0.000 0.574 44 Y N 1.520 121.973 120.300 0.254 0.000 2.333 44 Y HA -0.483 4.166 4.550 0.165 0.000 0.290 44 Y C 0.659 176.643 175.900 0.141 0.000 1.144 44 Y CA 3.035 61.232 58.100 0.162 0.000 1.228 44 Y CB -0.622 37.887 38.460 0.081 0.000 0.985 44 Y HN 0.663 9.074 8.280 0.472 0.152 0.542 45 K N -2.406 118.085 120.400 0.152 0.000 2.360 45 K HA -0.274 3.958 4.320 -0.148 0.000 0.201 45 K C 0.516 176.962 176.600 -0.257 0.000 1.046 45 K CA 2.203 58.423 56.287 -0.111 0.000 0.945 45 K CB -0.340 32.075 32.500 -0.142 0.000 0.750 45 K HN -0.602 7.795 8.250 0.282 0.022 0.464 46 Y N -1.191 119.125 120.300 0.027 0.000 2.645 46 Y HA -0.076 4.454 4.550 -0.034 0.000 0.307 46 Y C -0.493 175.449 175.900 0.070 0.000 1.151 46 Y CA -0.197 57.926 58.100 0.038 0.000 1.291 46 Y CB -0.569 37.951 38.460 0.100 0.000 1.135 46 Y HN -0.515 7.795 8.280 0.344 0.176 0.523 47 G N -0.743 108.087 108.800 0.050 0.000 2.433 47 G HA2 -0.199 3.713 3.960 -0.079 0.000 0.211 47 G HA3 -0.199 3.845 3.960 0.141 0.000 0.211 47 G C -2.283 172.563 174.900 -0.089 0.000 1.214 47 G CA -0.353 44.753 45.100 0.010 0.000 1.271 47 G HN -0.371 7.677 8.290 -0.145 0.155 0.503 48 A N 0.146 123.029 122.820 0.104 0.000 2.593 48 A HA 0.418 4.771 4.320 0.054 0.000 0.290 48 A C -2.540 175.058 177.584 0.024 0.000 1.126 48 A CA -0.769 51.307 52.037 0.065 0.000 0.695 48 A CB 2.647 21.681 19.000 0.056 0.000 1.290 48 A HN -0.040 8.265 8.150 0.259 0.000 0.414 49 I N -2.627 117.923 120.570 -0.034 0.000 2.646 49 I HA 0.220 4.185 4.170 -0.341 0.000 0.299 49 I C -0.353 175.718 176.117 -0.077 0.000 1.036 49 I CA -0.599 60.590 61.300 -0.185 0.000 1.074 49 I CB 3.210 41.064 38.000 -0.243 0.000 1.258 49 I HN 0.190 8.429 8.210 0.048 0.000 0.430 50 R N 6.094 126.543 120.500 -0.085 0.000 2.105 50 R HA 0.042 4.375 4.340 -0.012 0.000 0.214 50 R C -0.541 175.733 176.300 -0.043 0.000 1.091 50 R CA 0.857 56.937 56.100 -0.033 0.000 1.007 50 R CB 1.871 32.167 30.300 -0.006 0.000 0.912 50 R HN 1.135 9.207 8.270 -0.134 0.118 0.450 51 D N -4.160 116.198 120.400 -0.071 0.000 2.734 51 D HA 0.098 4.704 4.640 -0.057 0.000 0.224 51 D C -2.464 173.784 176.300 -0.086 0.000 1.222 51 D CA -0.020 53.942 54.000 -0.063 0.000 0.761 51 D CB 3.379 44.156 40.800 -0.040 0.000 1.569 51 D HN -0.693 7.615 8.370 -0.102 0.000 0.477 52 I N 2.421 122.942 120.570 -0.081 0.000 2.436 52 I HA 0.586 4.902 4.170 -0.095 -0.203 0.289 52 I C -1.387 174.699 176.117 -0.052 0.000 1.010 52 I CA -1.160 60.087 61.300 -0.089 0.000 1.098 52 I CB 3.002 40.927 38.000 -0.125 0.000 1.266 52 I HN 0.148 8.317 8.210 -0.068 0.000 0.434 53 D N 7.230 127.626 120.400 -0.007 0.000 2.440 53 D HA 0.350 4.972 4.640 -0.030 0.000 0.239 53 D C -2.229 174.086 176.300 0.025 0.000 1.084 53 D CA -0.739 53.267 54.000 0.010 0.000 0.843 53 D CB 3.079 43.891 40.800 0.019 0.000 1.097 53 D HN 0.555 8.838 8.370 0.033 0.107 0.531 54 L N 4.988 126.170 121.223 -0.068 0.000 2.325 54 L HA 0.440 4.805 4.340 -0.174 -0.130 0.281 54 L C -0.858 175.871 176.870 -0.234 0.000 1.004 54 L CA -1.023 53.720 54.840 -0.161 0.000 0.823 54 L CB 2.533 44.493 42.059 -0.165 0.000 1.236 54 L HN 0.340 8.525 8.230 -0.075 0.000 0.415 55 K N 6.264 126.385 120.400 -0.465 0.000 1.997 55 K HA -0.012 4.147 4.320 -0.269 0.000 0.212 55 K C 0.418 176.768 176.600 -0.416 0.000 1.033 55 K CA 0.951 56.920 56.287 -0.531 0.000 0.950 55 K CB 0.573 32.454 32.500 -1.032 0.000 0.751 55 K HN 0.631 8.488 8.250 -0.655 0.000 0.444 56 N N -1.618 116.747 118.700 -0.558 0.000 2.411 56 N HA -0.244 4.374 4.740 -0.203 0.000 0.286 56 N C -1.522 173.928 175.510 -0.100 0.000 1.382 56 N CA 0.957 53.863 53.050 -0.240 0.000 0.630 56 N CB -0.930 37.458 38.487 -0.166 0.000 0.904 56 N HN -0.048 7.711 8.380 -1.034 0.000 0.516 57 R N 2.414 122.921 120.500 0.012 0.000 2.829 57 R HA -0.010 4.351 4.340 0.033 0.000 0.283 57 R C -1.705 174.675 176.300 0.133 0.000 1.013 57 R CA -1.117 55.023 56.100 0.067 0.000 0.848 57 R CB 1.640 31.979 30.300 0.065 0.000 1.291 57 R HN -0.012 8.309 8.270 0.085 0.000 0.496 58 R N 2.050 122.605 120.500 0.091 0.000 2.474 58 R HA -0.177 4.206 4.340 0.072 0.000 0.290 58 R C -0.112 176.255 176.300 0.112 0.000 0.918 58 R CA 1.432 57.582 56.100 0.084 0.000 1.130 58 R CB -0.421 29.913 30.300 0.057 0.000 0.881 58 R HN 0.142 8.452 8.270 0.066 0.000 0.416 59 G N 2.280 111.135 108.800 0.092 0.000 2.441 59 G HA2 -0.052 3.927 3.960 0.031 0.000 0.233 59 G HA3 -0.052 3.951 3.960 0.071 0.000 0.233 59 G C -0.476 174.456 174.900 0.053 0.000 1.703 59 G CA -0.567 44.571 45.100 0.064 0.000 1.020 59 G HN 0.268 8.603 8.290 0.075 0.000 0.600 60 G N 1.749 110.574 108.800 0.041 0.000 2.598 60 G HA2 -0.289 3.684 3.960 0.021 0.000 0.244 60 G HA3 -0.289 3.677 3.960 0.009 0.000 0.244 60 G C -2.521 172.420 174.900 0.068 0.000 1.302 60 G CA -0.457 44.663 45.100 0.033 0.000 0.903 60 G HN -0.013 8.298 8.290 0.036 0.000 0.575 61 P HA 0.337 4.773 4.420 0.026 0.000 0.277 61 P C -2.398 175.008 177.300 0.177 0.000 1.271 61 P CA -1.687 61.446 63.100 0.054 0.000 0.795 61 P CB -0.364 31.328 31.700 -0.013 0.000 1.101 62 P HA 0.111 4.605 4.420 0.123 0.000 0.280 62 P C -1.818 175.540 177.300 0.097 0.000 1.244 62 P CA -0.176 62.965 63.100 0.069 0.000 0.784 62 P CB 0.487 32.148 31.700 -0.065 0.000 0.913 63 F N -2.308 117.572 119.950 -0.117 0.000 2.577 63 F HA 0.919 5.338 4.527 -0.445 -0.158 0.318 63 F C -2.185 173.466 175.800 -0.247 0.000 1.065 63 F CA -3.673 54.157 58.000 -0.283 0.000 0.929 63 F CB 3.535 42.478 39.000 -0.095 0.000 1.237 63 F HN -0.313 7.707 8.300 -0.466 0.000 0.468 64 A N -1.694 120.870 122.820 -0.426 0.000 2.612 64 A HA 0.757 5.185 4.320 -0.005 -0.111 0.293 64 A C -2.803 174.537 177.584 -0.406 0.000 1.075 64 A CA -0.610 51.276 52.037 -0.251 0.000 0.680 64 A CB 3.717 22.583 19.000 -0.223 0.000 1.279 64 A HN 0.090 7.809 8.150 -0.719 0.000 0.411 65 F N -2.223 117.644 119.950 -0.140 0.000 2.495 65 F HA 0.809 5.435 4.527 -0.130 -0.177 0.327 65 F C -0.817 174.865 175.800 -0.197 0.000 1.103 65 F CA -1.997 55.937 58.000 -0.110 0.000 0.949 65 F CB 3.408 42.417 39.000 0.015 0.000 1.142 65 F HN 0.904 9.313 8.300 0.380 0.119 0.457 66 V N 2.064 121.890 119.914 -0.146 0.000 2.384 66 V HA 0.269 4.235 4.120 -0.256 0.000 0.287 66 V C -1.337 174.656 176.094 -0.170 0.000 1.020 66 V CA -1.797 60.320 62.300 -0.306 0.000 0.850 66 V CB 0.922 32.318 31.823 -0.712 0.000 0.987 66 V HN 1.072 9.049 8.190 -0.178 0.106 0.436 67 E N 8.006 128.119 120.200 -0.146 0.000 2.055 67 E HA 0.598 5.202 4.350 0.065 -0.215 0.274 67 E C -1.104 175.448 176.600 -0.080 0.000 0.949 67 E CA -1.880 54.501 56.400 -0.032 0.000 0.775 67 E CB 1.775 31.475 29.700 0.001 0.000 1.097 67 E HN 0.500 8.758 8.360 -0.169 0.000 0.404 68 F N 6.571 126.527 119.950 0.009 0.000 2.375 68 F HA 0.157 4.699 4.527 0.025 0.000 0.313 68 F C 1.055 176.872 175.800 0.028 0.000 1.176 68 F CA 0.941 58.955 58.000 0.024 0.000 1.142 68 F CB 1.482 40.501 39.000 0.031 0.000 1.275 68 F HN 0.731 9.237 8.300 0.343 0.000 0.544 69 E N -0.873 119.491 120.200 0.275 0.000 2.122 69 E HA -0.104 4.312 4.350 0.111 0.000 0.190 69 E C -0.213 176.463 176.600 0.127 0.000 0.977 69 E CA 2.084 58.575 56.400 0.151 0.000 0.820 69 E CB 0.724 30.494 29.700 0.117 0.000 0.770 69 E HN 0.543 9.129 8.360 0.376 0.000 0.462 70 D N -3.533 116.951 120.400 0.140 0.000 2.527 70 D HA 0.472 5.146 4.640 0.057 0.000 0.233 70 D C -1.572 174.747 176.300 0.031 0.000 1.063 70 D CA -2.127 51.910 54.000 0.062 0.000 0.880 70 D CB 2.281 43.094 40.800 0.023 0.000 1.457 70 D HN -0.453 8.040 8.370 0.205 0.000 0.475 71 P HA 0.014 4.455 4.420 0.035 0.000 0.215 71 P C 1.020 178.263 177.300 -0.095 0.000 1.157 71 P CA 1.954 65.049 63.100 -0.008 0.000 0.856 71 P CB 0.524 32.221 31.700 -0.006 0.000 0.786 72 R N -2.202 118.237 120.500 -0.102 0.000 2.154 72 R HA -0.343 4.083 4.340 -0.166 -0.186 0.248 72 R C 1.799 177.961 176.300 -0.230 0.000 1.155 72 R CA 3.621 59.632 56.100 -0.149 0.000 0.979 72 R CB -0.841 29.402 30.300 -0.096 0.000 0.869 72 R HN 0.353 8.584 8.270 -0.065 0.000 0.452 73 D N -1.813 118.444 120.400 -0.238 0.000 2.144 73 D HA -0.062 4.408 4.640 -0.284 0.000 0.207 73 D C 1.415 177.281 176.300 -0.723 0.000 0.970 73 D CA 2.786 56.563 54.000 -0.371 0.000 0.853 73 D CB -0.611 40.024 40.800 -0.275 0.000 1.007 73 D HN -0.406 7.847 8.370 -0.170 0.015 0.469 74 A N 0.182 122.561 122.820 -0.735 0.000 1.997 74 A HA -0.429 2.735 4.320 -1.926 0.000 0.221 74 A C 2.106 179.448 177.584 -0.404 0.000 1.172 74 A CA 3.243 54.823 52.037 -0.761 0.000 0.645 74 A CB -0.489 18.496 19.000 -0.026 0.000 0.813 74 A HN 0.099 7.844 8.150 -0.417 0.155 0.454 75 E N -2.508 117.514 120.200 -0.297 0.000 2.086 75 E HA -0.294 4.083 4.350 0.045 0.000 0.190 75 E C 2.223 178.404 176.600 -0.698 0.000 0.975 75 E CA 2.852 59.041 56.400 -0.352 0.000 0.813 75 E CB -0.066 29.324 29.700 -0.517 0.000 0.768 75 E HN 0.226 8.387 8.360 -0.305 0.015 0.457 76 D N 0.171 120.182 120.400 -0.648 0.000 2.182 76 D HA -0.299 4.084 4.640 -0.428 0.000 0.201 76 D C 1.093 177.081 176.300 -0.521 0.000 0.986 76 D CA 3.056 56.788 54.000 -0.446 0.000 0.847 76 D CB -0.541 40.112 40.800 -0.245 0.000 0.942 76 D HN -0.547 7.414 8.370 -0.552 0.078 0.467 77 A N -2.113 120.255 122.820 -0.753 0.000 1.832 77 A HA -0.162 2.736 4.320 -2.371 0.000 0.214 77 A C 1.832 179.126 177.584 -0.482 0.000 1.204 77 A CA 2.704 54.103 52.037 -1.064 0.000 0.606 77 A CB -0.027 18.647 19.000 -0.543 0.000 0.849 77 A HN 0.061 7.771 8.150 -0.707 0.015 0.445 78 V N -0.430 119.385 119.914 -0.165 0.000 2.469 78 V HA -0.473 3.675 4.120 0.046 0.000 0.251 78 V C 2.251 178.410 176.094 0.109 0.000 1.064 78 V CA 4.306 66.604 62.300 -0.002 0.000 1.066 78 V CB 0.145 31.898 31.823 -0.117 0.000 0.667 78 V HN -0.647 7.421 8.190 -0.204 0.000 0.461 79 Y N -1.074 119.153 120.300 -0.121 0.000 2.465 79 Y HA -0.278 4.268 4.550 -0.006 0.000 0.289 79 Y C 1.281 177.143 175.900 -0.062 0.000 1.150 79 Y CA 1.471 59.535 58.100 -0.059 0.000 1.293 79 Y CB -0.579 37.847 38.460 -0.058 0.000 0.977 79 Y HN 0.773 9.034 8.280 0.188 0.132 0.556 80 G N -1.870 106.942 108.800 0.019 0.000 2.766 80 G HA2 0.164 4.156 3.960 0.054 0.000 0.201 80 G HA3 0.164 4.143 3.960 0.033 0.000 0.201 80 G C 0.713 175.601 174.900 -0.019 0.000 1.177 80 G CA 0.268 45.375 45.100 0.012 0.000 0.773 80 G HN -0.084 7.950 8.290 -0.101 0.195 0.648 81 R N -1.092 119.317 120.500 -0.152 0.000 2.174 81 R HA -0.296 3.935 4.340 -0.182 0.000 0.253 81 R C -0.401 175.925 176.300 0.043 0.000 1.165 81 R CA 1.118 57.122 56.100 -0.160 0.000 0.984 81 R CB -0.388 29.636 30.300 -0.459 0.000 0.873 81 R HN 0.039 8.032 8.270 -0.326 0.081 0.456 82 D N -1.680 118.749 120.400 0.047 0.000 2.380 82 D HA -0.247 4.537 4.640 0.099 -0.085 0.270 82 D C 0.045 176.398 176.300 0.089 0.000 1.363 82 D CA 1.222 55.269 54.000 0.080 0.000 1.057 82 D CB -1.066 39.773 40.800 0.065 0.000 1.096 82 D HN -0.637 7.617 8.370 0.016 0.126 0.524 83 G N 3.651 112.522 108.800 0.120 0.000 2.145 83 G HA2 -0.346 3.734 3.960 0.096 0.000 0.145 83 G HA3 -0.346 3.670 3.960 0.092 0.000 0.145 83 G C -1.309 173.693 174.900 0.170 0.000 1.017 83 G CA -0.298 44.871 45.100 0.115 0.000 0.682 83 G HN -0.314 8.059 8.290 0.138 0.000 0.504 84 Y N 1.286 121.614 120.300 0.047 0.000 2.301 84 Y HA -0.010 4.572 4.550 0.054 0.000 0.328 84 Y C -2.165 173.790 175.900 0.093 0.000 1.242 84 Y CA -0.873 57.262 58.100 0.059 0.000 1.323 84 Y CB 2.137 40.621 38.460 0.041 0.000 1.266 84 Y HN -0.201 8.250 8.280 0.285 0.000 0.527 85 D N 5.083 125.147 120.400 -0.560 0.000 2.440 85 D HA 0.093 4.734 4.640 -0.232 -0.140 0.239 85 D C -1.962 173.869 176.300 -0.782 0.000 1.084 85 D CA -0.769 52.955 54.000 -0.460 0.000 0.843 85 D CB 1.254 41.931 40.800 -0.204 0.000 1.097 85 D HN -0.107 7.948 8.370 -0.525 0.000 0.531 86 Y N 6.732 126.688 120.300 -0.574 0.000 2.350 86 Y HA 0.163 4.470 4.550 -0.406 0.000 0.338 86 Y C -1.246 174.599 175.900 -0.092 0.000 0.961 86 Y CA 0.007 57.893 58.100 -0.356 0.000 1.100 86 Y CB 3.209 41.557 38.460 -0.188 0.000 1.179 86 Y HN 0.809 9.028 8.280 -0.101 0.000 0.454 87 D N 7.079 127.196 120.400 -0.473 0.000 3.012 87 D HA -0.424 4.006 4.640 -0.350 0.000 0.222 87 D C 0.250 176.470 176.300 -0.134 0.000 1.167 87 D CA 0.838 54.673 54.000 -0.274 0.000 0.854 87 D CB -0.420 40.349 40.800 -0.050 0.000 1.107 87 D HN 0.865 8.839 8.370 -0.660 0.000 0.421 88 G N -5.806 102.906 108.800 -0.146 0.000 2.253 88 G HA2 -0.454 3.490 3.960 -0.139 0.000 0.251 88 G HA3 -0.454 3.386 3.960 -0.200 0.000 0.251 88 G C -0.785 174.043 174.900 -0.120 0.000 0.998 88 G CA 0.149 45.156 45.100 -0.155 0.000 0.621 88 G HN -0.306 7.978 8.290 -0.177 -0.100 0.524 89 Y N 2.429 122.712 120.300 -0.028 0.000 2.304 89 Y HA 0.037 4.583 4.550 -0.005 0.000 0.328 89 Y C -0.915 174.974 175.900 -0.019 0.000 1.123 89 Y CA -1.448 56.652 58.100 0.001 0.000 1.218 89 Y CB 1.211 39.700 38.460 0.049 0.000 1.207 89 Y HN -0.218 7.962 8.280 0.146 0.187 0.495 90 R N 3.494 124.126 120.500 0.219 0.000 2.490 90 R HA 0.315 4.814 4.340 0.042 -0.134 0.280 90 R C -1.430 174.924 176.300 0.089 0.000 1.077 90 R CA -0.567 55.594 56.100 0.102 0.000 1.065 90 R CB 0.811 31.163 30.300 0.088 0.000 1.003 90 R HN 0.163 8.610 8.270 0.294 0.000 0.470 91 L N 1.159 122.429 121.223 0.077 0.000 2.334 91 L HA 0.352 5.017 4.340 0.046 -0.298 0.273 91 L C -0.974 175.949 176.870 0.089 0.000 1.013 91 L CA -1.368 53.520 54.840 0.081 0.000 0.816 91 L CB 2.915 45.050 42.059 0.127 0.000 1.278 91 L HN 0.641 8.819 8.230 0.075 0.097 0.431 92 R N 2.029 122.570 120.500 0.069 0.000 2.352 92 R HA 0.344 4.735 4.340 0.085 0.000 0.304 92 R C -1.362 174.989 176.300 0.085 0.000 1.104 92 R CA -0.994 55.153 56.100 0.080 0.000 0.991 92 R CB 1.609 31.957 30.300 0.080 0.000 1.140 92 R HN 0.728 8.901 8.270 0.039 0.120 0.540 93 V N 7.143 127.116 119.914 0.098 0.000 2.407 93 V HA 0.401 4.737 4.120 0.062 -0.179 0.278 93 V C -0.761 175.373 176.094 0.066 0.000 1.037 93 V CA -0.189 62.166 62.300 0.092 0.000 0.900 93 V CB 1.146 33.065 31.823 0.160 0.000 0.983 93 V HN -0.081 8.268 8.190 0.103 -0.097 0.459 94 E N 4.127 124.360 120.200 0.054 0.000 2.388 94 E HA 0.164 4.537 4.350 0.039 0.000 0.280 94 E C -2.125 174.494 176.600 0.033 0.000 1.019 94 E CA -1.856 54.581 56.400 0.060 0.000 0.806 94 E CB 3.131 32.900 29.700 0.115 0.000 1.246 94 E HN 0.493 8.894 8.360 0.069 0.000 0.443 95 F N 0.686 120.708 119.950 0.119 0.000 2.410 95 F HA 0.137 4.752 4.527 0.147 0.000 0.334 95 F C -0.544 175.306 175.800 0.083 0.000 1.134 95 F CA -1.317 56.753 58.000 0.117 0.000 1.227 95 F CB -0.103 38.955 39.000 0.097 0.000 1.194 95 F HN 0.226 8.747 8.300 0.367 0.000 0.571 96 P HA 0.128 4.598 4.420 0.083 0.000 0.278 96 P C -1.163 176.224 177.300 0.144 0.000 1.238 96 P CA -0.563 62.656 63.100 0.198 0.000 0.794 96 P CB 0.399 32.290 31.700 0.319 0.000 0.955 97 R N 2.076 122.615 120.500 0.066 0.000 2.698 97 R HA -0.144 4.223 4.340 0.046 0.000 0.266 97 R C -0.823 175.504 176.300 0.045 0.000 1.026 97 R CA 0.941 57.066 56.100 0.041 0.000 1.102 97 R CB 0.203 30.507 30.300 0.007 0.000 0.978 97 R HN 0.186 8.470 8.270 0.023 0.000 0.436 98 S N 0.814 116.531 115.700 0.028 0.000 3.798 98 S HA 0.126 4.608 4.470 0.020 0.000 0.227 98 S C -1.203 173.400 174.600 0.005 0.000 1.126 98 S CA 0.227 58.438 58.200 0.019 0.000 1.030 98 S CB 0.742 63.955 63.200 0.022 0.000 1.189 98 S HN 0.487 8.809 8.310 0.021 0.000 0.464 99 G N 0.772 109.572 108.800 -0.000 0.000 2.316 99 G HA2 -0.193 3.764 3.960 -0.004 0.000 0.349 99 G HA3 -0.193 3.764 3.960 -0.005 0.000 0.349 99 G C -1.679 173.213 174.900 -0.014 0.000 1.274 99 G CA -0.576 44.521 45.100 -0.006 0.000 1.018 99 G HN -0.181 8.109 8.290 0.001 0.000 0.486 100 R N -0.435 120.057 120.500 -0.013 0.000 2.553 100 R HA 0.124 4.450 4.340 -0.023 0.000 0.263 100 R C -0.594 175.695 176.300 -0.017 0.000 1.066 100 R CA -0.536 55.554 56.100 -0.017 0.000 1.135 100 R CB 0.594 30.885 30.300 -0.014 0.000 1.148 100 R HN 0.080 8.344 8.270 -0.010 0.000 0.558 101 G N 1.342 110.129 108.800 -0.020 0.000 2.299 101 G HA2 -0.121 3.830 3.960 -0.015 0.000 0.219 101 G HA3 -0.121 3.828 3.960 -0.017 0.000 0.219 101 G C -1.242 173.644 174.900 -0.023 0.000 2.786 101 G CA -0.663 44.426 45.100 -0.018 0.000 1.025 101 G HN 0.217 8.494 8.290 -0.023 0.000 0.582 102 T N 2.150 116.691 114.554 -0.021 0.000 3.089 102 T HA 0.277 4.612 4.350 -0.025 0.000 0.340 102 T C -0.225 174.465 174.700 -0.017 0.000 1.008 102 T CA 0.215 62.301 62.100 -0.023 0.000 1.096 102 T CB 0.637 69.487 68.868 -0.029 0.000 1.024 102 T HN -0.129 8.100 8.240 -0.018 0.000 0.477 103 G N 3.416 112.207 108.800 -0.015 0.000 2.521 103 G HA2 0.346 4.300 3.960 -0.010 0.000 0.323 103 G HA3 0.346 4.300 3.960 -0.010 0.000 0.323 103 G C -1.159 173.735 174.900 -0.011 0.000 1.211 103 G CA -0.168 44.925 45.100 -0.011 0.000 0.979 103 G HN 0.063 8.343 8.290 -0.015 0.000 0.490 104 S N -2.311 113.384 115.700 -0.008 0.000 2.645 104 S HA 0.369 4.834 4.470 -0.008 0.000 0.268 104 S C -0.914 173.682 174.600 -0.006 0.000 1.110 104 S CA -0.553 57.643 58.200 -0.008 0.000 0.823 104 S CB 1.519 64.714 63.200 -0.008 0.000 1.091 104 S HN 0.726 9.031 8.310 -0.008 0.000 0.466 105 G N 0.613 109.410 108.800 -0.005 0.000 2.685 105 G HA2 0.282 4.240 3.960 -0.004 0.000 0.298 105 G HA3 0.282 4.240 3.960 -0.004 0.000 0.298 105 G C -1.372 173.526 174.900 -0.003 0.000 1.277 105 G CA -0.775 44.323 45.100 -0.004 0.000 0.986 105 G HN 0.039 8.326 8.290 -0.005 0.000 0.487 106 P HA 0.029 4.447 4.420 -0.002 0.000 0.214 106 P C -0.340 176.959 177.300 -0.002 0.000 1.162 106 P CA 0.576 63.675 63.100 -0.002 0.000 0.871 106 P CB 1.391 33.090 31.700 -0.002 0.000 0.783 107 S N -5.060 110.639 115.700 -0.002 0.000 5.361 107 S HA -0.028 4.441 4.470 -0.002 0.000 0.140 107 S C -1.442 173.157 174.600 -0.002 0.000 1.100 107 S CA -0.126 58.073 58.200 -0.002 0.000 1.373 107 S CB 0.333 63.533 63.200 -0.001 0.000 1.803 107 S HN -0.619 7.689 8.310 -0.002 0.000 0.495 108 S N 2.111 117.811 115.700 -0.001 0.000 3.516 108 S HA -0.049 4.420 4.470 -0.001 0.000 0.562 108 S C 0.078 174.678 174.600 -0.001 0.000 0.655 108 S CA -0.023 58.176 58.200 -0.001 0.000 1.400 108 S CB 0.280 63.479 63.200 -0.001 0.000 0.946 108 S HN -0.351 7.958 8.310 -0.001 0.000 0.871 109 G N 0.000 108.799 108.800 -0.001 0.000 5.446 109 G HA2 0.000 nan 3.960 nan 0.000 0.244 109 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 109 G CA 0.000 45.100 45.100 -0.001 0.000 0.502 109 G HN 0.000 8.289 8.290 -0.001 0.000 0.925