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 2cqb_1_A DATA FIRST_RESID -6 DATA SEQUENCE GSSGSSGMAT TKRVLYVGGL AEEVDDKVLH AAFIPFGDIT DIQIPLDYET DATA SEQUENCE EKHRGFAFVE FELAEDAAAA IDNMNESELF GRTIRVNLAK PMRIKESGPS DATA SEQUENCE SG 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 -6 G HA2 0.000 nan 3.960 nan 0.000 0.244 -6 G HA3 0.000 3.956 3.960 -0.006 0.000 0.244 -6 G C 0.000 174.895 174.900 -0.008 0.000 0.946 -6 G CA 0.000 45.096 45.100 -0.006 0.000 0.502 -5 S N 1.235 116.930 115.700 -0.008 0.000 2.615 -5 S HA 0.782 5.246 4.470 -0.011 0.000 0.268 -5 S C -1.678 172.916 174.600 -0.010 0.000 1.146 -5 S CA -0.642 57.552 58.200 -0.010 0.000 0.818 -5 S CB 2.458 65.652 63.200 -0.010 0.000 1.111 -5 S HN 0.876 9.181 8.310 -0.008 0.000 0.465 -4 S N -0.176 115.517 115.700 -0.012 0.000 2.586 -4 S HA 0.096 4.560 4.470 -0.011 0.000 0.277 -4 S C -1.279 173.313 174.600 -0.014 0.000 1.131 -4 S CA 0.666 58.858 58.200 -0.012 0.000 0.848 -4 S CB 0.628 63.821 63.200 -0.011 0.000 1.091 -4 S HN 0.281 8.583 8.310 -0.013 0.000 0.453 -3 G N 2.342 111.133 108.800 -0.014 0.000 2.660 -3 G HA2 0.383 4.332 3.960 -0.018 0.000 0.305 -3 G HA3 0.383 4.334 3.960 -0.016 0.000 0.305 -3 G C -0.029 174.861 174.900 -0.016 0.000 1.329 -3 G CA -0.416 44.675 45.100 -0.016 0.000 1.000 -3 G HN 0.129 8.411 8.290 -0.013 0.000 0.514 -2 S N 4.732 120.422 115.700 -0.018 0.000 2.339 -2 S HA -0.165 4.295 4.470 -0.016 0.000 0.213 -2 S C 1.600 176.188 174.600 -0.020 0.000 1.033 -2 S CA 0.721 58.910 58.200 -0.018 0.000 0.950 -2 S CB 0.372 63.561 63.200 -0.019 0.000 0.893 -2 S HN 0.340 8.638 8.310 -0.019 0.000 0.492 -1 S N 3.124 118.810 115.700 -0.023 0.000 2.390 -1 S HA -0.236 4.218 4.470 -0.026 0.000 0.234 -1 S C 0.560 175.146 174.600 -0.023 0.000 1.063 -1 S CA 2.022 60.206 58.200 -0.026 0.000 1.108 -1 S CB 0.102 63.284 63.200 -0.030 0.000 0.975 -1 S HN 0.333 8.628 8.310 -0.024 0.000 0.442 0 G N -2.228 106.559 108.800 -0.022 0.000 2.553 0 G HA2 -0.101 3.849 3.960 -0.017 0.000 0.106 0 G HA3 -0.101 3.847 3.960 -0.020 0.000 0.106 0 G C -2.201 172.688 174.900 -0.018 0.000 1.126 0 G CA -0.661 44.427 45.100 -0.019 0.000 1.075 0 G HN -0.244 8.037 8.290 -0.022 -0.004 0.472 1 M N 1.967 121.557 119.600 -0.018 0.000 2.142 1 M HA 0.394 4.864 4.480 -0.016 0.000 0.299 1 M C -1.348 174.941 176.300 -0.018 0.000 0.960 1 M CA -0.996 54.294 55.300 -0.016 0.000 0.920 1 M CB 0.617 33.209 32.600 -0.014 0.000 1.541 1 M HN -0.013 8.266 8.290 -0.018 0.000 0.429 2 A N 5.077 127.886 122.820 -0.018 0.000 2.586 2 A HA 0.285 4.594 4.320 -0.017 0.000 0.291 2 A C -1.937 175.636 177.584 -0.018 0.000 1.062 2 A CA 0.031 52.056 52.037 -0.019 0.000 0.666 2 A CB 1.559 20.545 19.000 -0.024 0.000 1.281 2 A HN 0.040 8.179 8.150 -0.018 0.000 0.421 3 T N -3.878 110.666 114.554 -0.016 0.000 3.252 3 T HA 0.129 4.470 4.350 -0.015 0.000 0.286 3 T C -0.635 174.056 174.700 -0.014 0.000 1.013 3 T CA 0.191 62.283 62.100 -0.013 0.000 0.914 3 T CB 0.023 68.886 68.868 -0.007 0.000 1.131 3 T HN 0.030 8.260 8.240 -0.016 0.000 0.529 4 T N 5.034 119.576 114.554 -0.021 0.000 3.607 4 T HA 0.044 4.385 4.350 -0.015 0.000 0.225 4 T C -0.790 173.893 174.700 -0.028 0.000 0.904 4 T CA 0.650 62.736 62.100 -0.023 0.000 0.962 4 T CB -1.024 67.824 68.868 -0.034 0.000 1.221 4 T HN -0.194 7.965 8.240 -0.024 0.067 0.641 5 K N 1.157 121.541 120.400 -0.027 0.000 2.681 5 K HA 0.204 4.496 4.320 -0.048 0.000 0.211 5 K C 0.430 176.997 176.600 -0.055 0.000 1.075 5 K CA -0.936 55.325 56.287 -0.044 0.000 1.141 5 K CB -0.102 32.369 32.500 -0.047 0.000 0.896 5 K HN -0.553 7.601 8.250 -0.020 0.084 0.470 6 R N -2.476 118.012 120.500 -0.020 0.000 2.164 6 R HA -0.057 4.270 4.340 -0.021 0.000 0.198 6 R C -0.204 176.120 176.300 0.040 0.000 1.028 6 R CA 0.538 56.648 56.100 0.017 0.000 1.083 6 R CB 0.590 30.936 30.300 0.078 0.000 1.026 6 R HN -0.184 7.992 8.270 -0.010 0.089 0.514 7 V N 1.901 121.842 119.914 0.044 0.000 2.415 7 V HA -0.009 4.432 4.120 0.150 -0.231 0.267 7 V C -0.938 175.211 176.094 0.092 0.000 1.042 7 V CA -0.076 62.276 62.300 0.086 0.000 1.000 7 V CB -1.040 30.802 31.823 0.032 0.000 1.015 7 V HN -0.329 7.873 8.190 0.020 0.000 0.478 8 L N 6.697 127.996 121.223 0.126 0.000 2.360 8 L HA 0.194 4.593 4.340 0.099 0.000 0.271 8 L C -1.403 175.643 176.870 0.294 0.000 1.057 8 L CA -1.192 53.724 54.840 0.128 0.000 0.803 8 L CB 1.245 43.314 42.059 0.017 0.000 1.207 8 L HN 0.815 9.041 8.230 0.162 0.100 0.445 9 Y N 3.499 123.900 120.300 0.167 0.000 2.331 9 Y HA 0.491 5.326 4.550 0.220 -0.153 0.338 9 Y C -1.832 174.085 175.900 0.029 0.000 0.976 9 Y CA -2.151 56.052 58.100 0.172 0.000 1.137 9 Y CB 1.685 40.288 38.460 0.239 0.000 1.172 9 Y HN 0.767 9.142 8.280 0.334 0.105 0.478 10 V N 9.486 128.997 119.914 -0.671 0.000 2.398 10 V HA 0.821 4.952 4.120 -0.358 -0.225 0.286 10 V C -0.819 174.795 176.094 -0.801 0.000 1.026 10 V CA -1.713 60.247 62.300 -0.565 0.000 0.868 10 V CB 1.757 33.393 31.823 -0.313 0.000 0.982 10 V HN 0.371 8.189 8.190 -0.620 0.000 0.443 11 G N 3.788 112.259 108.800 -0.547 0.000 2.600 11 G HA2 0.676 4.634 3.960 -0.233 0.000 0.303 11 G HA3 0.676 4.521 3.960 -0.191 0.000 0.303 11 G C -0.740 174.115 174.900 -0.076 0.000 1.253 11 G CA -1.532 43.399 45.100 -0.281 0.000 0.974 11 G HN 0.745 8.715 8.290 -0.347 0.112 0.483 12 G N -0.463 108.347 108.800 0.016 0.000 2.176 12 G HA2 -0.463 3.534 3.960 0.063 0.000 0.252 12 G HA3 -0.463 3.516 3.960 0.032 0.000 0.252 12 G C -0.423 174.475 174.900 -0.003 0.000 1.024 12 G CA 0.242 45.361 45.100 0.031 0.000 0.755 12 G HN -0.179 8.159 8.290 0.079 0.000 0.507 13 L N -1.602 119.586 121.223 -0.059 0.000 2.472 13 L HA -0.192 4.080 4.340 -0.115 0.000 0.260 13 L C -0.537 176.315 176.870 -0.029 0.000 1.209 13 L CA -0.169 54.599 54.840 -0.121 0.000 0.817 13 L CB 0.915 42.796 42.059 -0.298 0.000 1.106 13 L HN -0.798 7.275 8.230 -0.064 0.118 0.479 14 A N 0.078 122.878 122.820 -0.033 0.000 2.239 14 A HA 0.111 4.487 4.320 0.094 0.000 0.303 14 A C 0.149 177.826 177.584 0.154 0.000 1.114 14 A CA -0.396 51.687 52.037 0.077 0.000 0.871 14 A CB 1.069 20.154 19.000 0.142 0.000 1.201 14 A HN 0.052 8.120 8.150 -0.136 0.000 0.506 15 E N -2.593 117.682 120.200 0.126 0.000 2.427 15 E HA -0.244 4.095 4.350 -0.019 0.000 0.196 15 E C 0.113 176.763 176.600 0.083 0.000 1.028 15 E CA 2.329 58.760 56.400 0.050 0.000 0.864 15 E CB 0.220 29.910 29.700 -0.018 0.000 0.813 15 E HN 0.375 8.803 8.360 0.114 0.000 0.514 16 E N -1.869 118.419 120.200 0.147 0.000 2.364 16 E HA -0.039 4.382 4.350 0.118 0.000 0.196 16 E C -0.089 176.569 176.600 0.097 0.000 0.990 16 E CA -0.350 56.155 56.400 0.175 0.000 0.886 16 E CB 0.804 30.708 29.700 0.339 0.000 0.866 16 E HN -0.205 8.204 8.360 0.176 0.056 0.493 17 V N 1.966 121.845 119.914 -0.058 0.000 2.572 17 V HA -0.188 3.720 4.120 -0.352 0.000 0.291 17 V C -1.377 174.640 176.094 -0.127 0.000 1.039 17 V CA 1.509 63.652 62.300 -0.261 0.000 1.055 17 V CB 0.073 31.639 31.823 -0.429 0.000 0.969 17 V HN -0.483 7.595 8.190 -0.015 0.103 0.482 18 D N 3.853 124.178 120.400 -0.125 0.000 2.744 18 D HA 0.246 4.818 4.640 -0.112 0.000 0.304 18 D C 0.353 176.591 176.300 -0.104 0.000 1.179 18 D CA -1.050 52.896 54.000 -0.089 0.000 1.024 18 D CB 3.629 44.416 40.800 -0.021 0.000 1.453 18 D HN -0.330 7.957 8.370 -0.138 0.000 0.529 19 D N -0.759 119.594 120.400 -0.077 0.000 2.190 19 D HA -0.409 4.177 4.640 -0.089 0.000 0.200 19 D C 1.314 177.602 176.300 -0.019 0.000 0.992 19 D CA 3.803 57.768 54.000 -0.058 0.000 0.854 19 D CB -0.611 40.170 40.800 -0.032 0.000 0.936 19 D HN 0.337 8.670 8.370 -0.062 0.000 0.462 20 K N -1.512 118.873 120.400 -0.026 0.000 2.007 20 K HA -0.238 4.050 4.320 -0.054 0.000 0.206 20 K C 1.924 178.540 176.600 0.027 0.000 1.047 20 K CA 2.750 59.023 56.287 -0.024 0.000 0.937 20 K CB -0.294 32.182 32.500 -0.039 0.000 0.718 20 K HN -0.335 7.867 8.250 -0.033 0.028 0.438 21 V N 1.186 121.100 119.914 0.001 0.000 2.332 21 V HA -0.323 3.837 4.120 0.066 0.000 0.248 21 V C 2.394 178.504 176.094 0.026 0.000 1.055 21 V CA 3.105 65.407 62.300 0.004 0.000 1.038 21 V CB -0.755 30.993 31.823 -0.124 0.000 0.651 21 V HN -0.429 7.746 8.190 -0.024 0.000 0.450 22 L N -3.217 117.988 121.223 -0.031 0.000 2.109 22 L HA -0.377 3.983 4.340 0.034 0.000 0.207 22 L C 1.882 178.791 176.870 0.065 0.000 1.086 22 L CA 2.677 57.482 54.840 -0.058 0.000 0.760 22 L CB -0.517 41.373 42.059 -0.281 0.000 0.910 22 L HN 0.202 8.379 8.230 -0.074 0.008 0.437 23 H N 1.144 120.196 119.070 -0.030 0.000 2.253 23 H HA -0.440 4.109 4.556 -0.011 0.000 0.296 23 H C 1.679 177.048 175.328 0.068 0.000 1.074 23 H CA 3.763 59.815 56.048 0.005 0.000 1.263 23 H CB 0.223 29.975 29.762 -0.016 0.000 1.363 23 H HN -0.385 7.890 8.280 0.135 0.087 0.489 24 A N -2.231 120.892 122.820 0.505 0.000 2.216 24 A HA -0.206 4.298 4.320 0.306 0.000 0.214 24 A C 0.952 178.630 177.584 0.156 0.000 1.160 24 A CA 2.011 54.243 52.037 0.326 0.000 0.725 24 A CB -0.828 18.322 19.000 0.250 0.000 0.784 24 A HN -0.208 8.223 8.150 0.468 0.000 0.472 25 A N -3.161 119.791 122.820 0.220 0.000 2.095 25 A HA 0.091 4.474 4.320 0.105 0.000 0.212 25 A C 0.202 177.936 177.584 0.251 0.000 1.162 25 A CA 1.362 53.544 52.037 0.241 0.000 0.753 25 A CB 0.777 19.987 19.000 0.351 0.000 0.840 25 A HN -0.332 7.765 8.150 0.256 0.206 0.468 26 F N -5.134 114.811 119.950 -0.007 0.000 2.706 26 F HA 0.253 4.904 4.527 0.206 0.000 0.313 26 F C 0.163 175.899 175.800 -0.107 0.000 1.096 26 F CA -1.070 56.990 58.000 0.100 0.000 1.219 26 F CB 1.799 40.926 39.000 0.212 0.000 1.051 26 F HN -0.641 7.779 8.300 0.408 0.125 0.568 27 I N 2.291 122.816 120.570 -0.076 0.000 2.335 27 I HA -0.223 3.766 4.170 -0.302 0.000 0.251 27 I C -1.653 174.373 176.117 -0.152 0.000 1.129 27 I CA 2.183 63.353 61.300 -0.217 0.000 1.402 27 I CB -1.419 36.432 38.000 -0.247 0.000 1.069 27 I HN -0.196 7.996 8.210 -0.030 0.000 0.424 28 P HA -0.195 4.133 4.420 -0.153 0.000 0.214 28 P C 1.288 178.490 177.300 -0.164 0.000 1.162 28 P CA 1.922 64.883 63.100 -0.232 0.000 0.879 28 P CB -0.437 31.022 31.700 -0.401 0.000 0.786 29 F N -3.489 116.442 119.950 -0.032 0.000 2.045 29 F HA -0.357 4.200 4.527 0.049 0.000 0.297 29 F C 0.970 176.786 175.800 0.025 0.000 1.114 29 F CA 2.484 60.513 58.000 0.048 0.000 1.207 29 F CB -0.433 38.705 39.000 0.229 0.000 0.964 29 F HN -0.185 7.793 8.300 -0.536 0.000 0.486 30 G N -5.189 103.676 108.800 0.109 0.000 3.000 30 G HA2 0.103 4.090 3.960 0.044 0.000 0.170 30 G HA3 0.103 4.083 3.960 0.032 0.000 0.170 30 G C -2.526 172.308 174.900 -0.109 0.000 1.160 30 G CA -0.325 44.779 45.100 0.007 0.000 0.945 30 G HN -0.842 7.471 8.290 0.038 0.000 0.593 31 D N 1.498 121.818 120.400 -0.132 0.000 2.438 31 D HA 0.227 4.778 4.640 -0.148 0.000 0.257 31 D C -0.878 175.316 176.300 -0.178 0.000 1.148 31 D CA -0.495 53.426 54.000 -0.132 0.000 0.902 31 D CB 0.127 40.894 40.800 -0.055 0.000 1.062 31 D HN 0.088 8.398 8.370 -0.099 0.000 0.518 32 I N 2.996 123.404 120.570 -0.271 0.000 2.821 32 I HA -0.360 3.824 4.170 -0.302 -0.195 0.294 32 I C 1.159 177.224 176.117 -0.087 0.000 1.210 32 I CA 1.409 62.568 61.300 -0.236 0.000 1.430 32 I CB -0.272 37.582 38.000 -0.243 0.000 1.356 32 I HN 0.268 8.289 8.210 -0.316 0.000 0.563 33 T N 6.073 120.606 114.554 -0.036 0.000 3.009 33 T HA 0.050 4.403 4.350 0.004 0.000 0.258 33 T C -0.281 174.433 174.700 0.024 0.000 1.063 33 T CA 0.396 62.501 62.100 0.007 0.000 1.139 33 T CB 1.106 69.990 68.868 0.026 0.000 0.890 33 T HN 0.003 8.223 8.240 -0.034 0.000 0.471 34 D N -0.127 120.292 120.400 0.030 0.000 2.683 34 D HA 0.159 4.824 4.640 0.042 0.000 0.246 34 D C -2.540 173.789 176.300 0.047 0.000 1.238 34 D CA 0.003 54.028 54.000 0.042 0.000 0.759 34 D CB 3.733 44.559 40.800 0.043 0.000 1.349 34 D HN -0.610 7.776 8.370 0.026 0.000 0.426 35 I N -1.215 119.383 120.570 0.046 0.000 2.647 35 I HA 0.327 4.658 4.170 0.054 -0.129 0.295 35 I C -1.064 175.086 176.117 0.055 0.000 1.078 35 I CA -1.284 60.041 61.300 0.041 0.000 1.048 35 I CB 3.290 41.295 38.000 0.008 0.000 1.239 35 I HN 0.076 8.312 8.210 0.044 0.000 0.421 36 Q N 4.810 124.663 119.800 0.089 0.000 2.353 36 Q HA 0.429 4.819 4.340 0.084 0.000 0.268 36 Q C -1.771 174.275 176.000 0.076 0.000 1.045 36 Q CA -1.223 54.652 55.803 0.120 0.000 0.811 36 Q CB 3.270 32.139 28.738 0.218 0.000 1.305 36 Q HN 0.587 8.920 8.270 0.105 0.000 0.447 37 I N 3.074 123.670 120.570 0.043 0.000 2.466 37 I HA 0.371 4.477 4.170 -0.107 0.000 0.289 37 I C -2.178 173.946 176.117 0.012 0.000 1.026 37 I CA -3.789 57.491 61.300 -0.032 0.000 1.078 37 I CB 2.310 40.276 38.000 -0.056 0.000 1.249 37 I HN 0.325 8.570 8.210 0.059 0.000 0.429 38 P HA 0.202 4.704 4.420 0.137 0.000 0.269 38 P C -2.044 175.254 177.300 -0.003 0.000 1.263 38 P CA -0.082 63.043 63.100 0.042 0.000 0.813 38 P CB -0.493 31.236 31.700 0.050 0.000 0.868 39 L N 3.084 124.332 121.223 0.043 0.000 2.303 39 L HA 0.443 5.020 4.340 -0.008 -0.242 0.256 39 L C -0.689 176.208 176.870 0.046 0.000 1.034 39 L CA -2.040 52.812 54.840 0.022 0.000 0.832 39 L CB 3.561 45.630 42.059 0.017 0.000 1.403 39 L HN -0.336 7.939 8.230 0.076 0.000 0.419 40 D N -1.341 119.060 120.400 0.001 0.000 2.549 40 D HA 0.187 4.869 4.640 0.070 0.000 0.270 40 D C 0.168 176.476 176.300 0.013 0.000 1.181 40 D CA -1.096 52.888 54.000 -0.027 0.000 1.070 40 D CB 2.432 43.119 40.800 -0.188 0.000 1.154 40 D HN -0.148 8.192 8.370 -0.031 0.010 0.602 41 Y N -5.277 115.031 120.300 0.014 0.000 2.458 41 Y HA 0.296 4.852 4.550 0.010 0.000 0.254 41 Y C 0.049 175.953 175.900 0.005 0.000 1.120 41 Y CA 0.868 58.974 58.100 0.010 0.000 1.282 41 Y CB 0.440 38.908 38.460 0.013 0.000 1.109 41 Y HN 0.219 8.178 8.280 -0.535 0.000 0.526 42 E N 1.006 120.973 120.200 -0.389 0.000 2.132 42 E HA -0.052 4.248 4.350 -0.084 0.000 0.193 42 E C 1.439 177.959 176.600 -0.134 0.000 0.951 42 E CA 1.659 57.921 56.400 -0.230 0.000 0.843 42 E CB 0.495 29.992 29.700 -0.337 0.000 0.807 42 E HN -0.248 7.872 8.360 -0.685 -0.171 0.467 43 T N -4.427 110.032 114.554 -0.158 0.000 3.034 43 T HA 0.012 4.313 4.350 -0.081 0.000 0.248 43 T C -0.417 174.235 174.700 -0.079 0.000 1.040 43 T CA 0.256 62.294 62.100 -0.103 0.000 1.107 43 T CB 1.315 70.117 68.868 -0.109 0.000 0.932 43 T HN -0.472 7.632 8.240 -0.227 0.000 0.474 44 E N -2.584 117.568 120.200 -0.079 0.000 2.513 44 E HA -0.370 4.167 4.350 -0.024 -0.201 0.257 44 E C -1.543 175.024 176.600 -0.055 0.000 1.098 44 E CA 1.123 57.498 56.400 -0.041 0.000 0.752 44 E CB -1.980 27.710 29.700 -0.017 0.000 1.324 44 E HN 0.168 8.461 8.360 -0.112 0.000 0.403 45 K N -2.985 117.364 120.400 -0.084 0.000 2.221 45 K HA 0.320 4.563 4.320 -0.128 0.000 0.243 45 K C -0.531 175.993 176.600 -0.127 0.000 0.968 45 K CA -1.784 54.425 56.287 -0.131 0.000 0.846 45 K CB 2.423 34.824 32.500 -0.166 0.000 1.141 45 K HN -0.836 7.360 8.250 -0.090 0.000 0.434 46 H N 0.971 119.940 119.070 -0.169 0.000 2.525 46 H HA 0.524 5.094 4.556 -0.301 -0.195 0.340 46 H C 0.434 175.578 175.328 -0.306 0.000 1.168 46 H CA -1.066 54.808 56.048 -0.290 0.000 1.247 46 H CB 1.825 31.379 29.762 -0.347 0.000 1.568 46 H HN 0.276 8.332 8.280 -0.373 0.000 0.536 47 R N 1.244 121.650 120.500 -0.156 0.000 2.112 47 R HA 0.049 4.365 4.340 -0.039 0.000 0.216 47 R C 0.479 176.828 176.300 0.082 0.000 1.080 47 R CA 0.358 56.420 56.100 -0.063 0.000 0.996 47 R CB 1.029 31.364 30.300 0.058 0.000 0.902 47 R HN 0.558 8.521 8.270 -0.512 0.000 0.449 48 G N -2.470 106.209 108.800 -0.201 0.000 2.812 48 G HA2 -0.013 3.816 3.960 -0.219 0.000 0.232 48 G HA3 -0.013 3.998 3.960 0.086 0.000 0.232 48 G C -2.127 172.660 174.900 -0.188 0.000 2.283 48 G CA -0.246 44.768 45.100 -0.144 0.000 0.929 48 G HN -0.255 7.502 8.290 -0.888 0.000 0.471 49 F N -5.047 114.651 119.950 -0.420 0.000 2.829 49 F HA 0.754 5.082 4.527 -0.538 -0.124 0.319 49 F C -3.054 172.392 175.800 -0.590 0.000 1.153 49 F CA -1.463 56.232 58.000 -0.509 0.000 0.912 49 F CB 1.592 40.327 39.000 -0.442 0.000 1.292 49 F HN -0.883 6.716 8.300 -1.168 0.000 0.447 50 A N -2.734 119.779 122.820 -0.512 0.000 2.493 50 A HA 0.324 4.298 4.320 -0.576 0.000 0.300 50 A C -3.137 173.988 177.584 -0.766 0.000 1.152 50 A CA 0.044 51.728 52.037 -0.589 0.000 0.643 50 A CB 3.097 21.861 19.000 -0.393 0.000 1.316 50 A HN 0.269 8.082 8.150 -0.563 0.000 0.469 51 F N -2.982 116.951 119.950 -0.028 0.000 2.536 51 F HA 0.925 5.683 4.527 -0.000 -0.232 0.322 51 F C -0.863 174.921 175.800 -0.027 0.000 1.144 51 F CA -1.695 56.306 58.000 0.001 0.000 0.924 51 F CB 3.497 42.533 39.000 0.060 0.000 1.181 51 F HN 0.087 8.325 8.300 -0.104 0.000 0.438 52 V N 2.244 122.245 119.914 0.144 0.000 2.513 52 V HA 0.306 4.467 4.120 0.068 0.000 0.299 52 V C -1.241 175.011 176.094 0.264 0.000 1.035 52 V CA -1.286 61.081 62.300 0.112 0.000 0.889 52 V CB 2.474 34.282 31.823 -0.025 0.000 0.988 52 V HN 0.435 8.721 8.190 0.161 0.000 0.440 53 E N 4.972 125.307 120.200 0.225 0.000 2.214 53 E HA 0.327 5.001 4.350 0.298 -0.145 0.274 53 E C -1.643 175.172 176.600 0.358 0.000 0.977 53 E CA -1.486 55.076 56.400 0.271 0.000 0.827 53 E CB 3.337 33.120 29.700 0.140 0.000 1.130 53 E HN 0.021 8.460 8.360 0.131 0.000 0.394 54 F N -0.178 119.796 119.950 0.040 0.000 2.495 54 F HA 0.182 4.743 4.527 0.056 0.000 0.327 54 F C 0.016 175.836 175.800 0.034 0.000 1.103 54 F CA -1.805 56.222 58.000 0.045 0.000 0.949 54 F CB 2.279 41.305 39.000 0.043 0.000 1.142 54 F HN 0.112 8.672 8.300 0.433 0.000 0.457 55 E N 1.914 122.188 120.200 0.123 0.000 2.171 55 E HA -0.294 4.095 4.350 0.066 0.000 0.197 55 E C -0.561 176.102 176.600 0.106 0.000 0.997 55 E CA 2.153 58.603 56.400 0.084 0.000 0.810 55 E CB 0.279 30.005 29.700 0.042 0.000 0.738 55 E HN 0.329 8.706 8.360 0.028 0.000 0.467 56 L N -5.578 115.738 121.223 0.155 0.000 2.250 56 L HA 0.227 4.617 4.340 0.084 0.000 0.252 56 L C 0.158 177.099 176.870 0.118 0.000 1.054 56 L CA -1.291 53.619 54.840 0.116 0.000 0.856 56 L CB 1.591 43.708 42.059 0.096 0.000 1.443 56 L HN -0.866 7.471 8.230 0.224 0.028 0.427 57 A N -0.459 122.396 122.820 0.058 0.000 1.911 57 A HA 0.132 4.452 4.320 0.000 0.000 0.212 57 A C 1.500 179.076 177.584 -0.015 0.000 1.189 57 A CA 2.333 54.377 52.037 0.011 0.000 0.639 57 A CB -0.118 18.881 19.000 -0.000 0.000 0.839 57 A HN 0.434 8.614 8.150 0.049 0.000 0.449 58 E N -1.910 118.296 120.200 0.011 0.000 2.058 58 E HA -0.359 3.980 4.350 -0.020 0.000 0.194 58 E C 1.301 177.905 176.600 0.006 0.000 0.997 58 E CA 3.058 59.460 56.400 0.003 0.000 0.801 58 E CB -1.297 28.417 29.700 0.023 0.000 0.746 58 E HN 0.574 8.950 8.360 0.026 0.000 0.450 59 D N -1.388 119.062 120.400 0.084 0.000 2.123 59 D HA -0.278 4.460 4.640 0.163 0.000 0.196 59 D C 1.935 178.237 176.300 0.005 0.000 0.992 59 D CA 3.144 57.259 54.000 0.192 0.000 0.833 59 D CB -0.656 40.379 40.800 0.393 0.000 0.954 59 D HN 0.232 8.665 8.370 0.105 0.000 0.455 60 A N 0.034 122.691 122.820 -0.272 0.000 1.858 60 A HA -0.370 2.571 4.320 -2.298 0.000 0.216 60 A C 1.565 178.797 177.584 -0.587 0.000 1.190 60 A CA 3.039 54.495 52.037 -0.968 0.000 0.617 60 A CB -0.586 18.026 19.000 -0.646 0.000 0.827 60 A HN -0.702 7.312 8.150 -0.065 0.096 0.443 61 A N -1.816 120.822 122.820 -0.303 0.000 1.917 61 A HA -0.434 3.762 4.320 -0.206 0.000 0.219 61 A C 1.665 179.121 177.584 -0.213 0.000 1.182 61 A CA 3.229 55.140 52.037 -0.209 0.000 0.633 61 A CB -0.633 18.296 19.000 -0.118 0.000 0.819 61 A HN -0.203 7.812 8.150 -0.225 0.000 0.448 62 A N -2.939 119.766 122.820 -0.192 0.000 1.933 62 A HA -0.275 3.988 4.320 -0.096 0.000 0.218 62 A C 1.911 179.293 177.584 -0.336 0.000 1.175 62 A CA 2.677 54.623 52.037 -0.150 0.000 0.628 62 A CB -0.691 18.294 19.000 -0.025 0.000 0.814 62 A HN -0.180 7.868 8.150 -0.161 0.005 0.444 63 A N -1.412 120.999 122.820 -0.682 0.000 1.933 63 A HA -0.299 2.477 4.320 -2.574 0.000 0.218 63 A C 1.950 179.124 177.584 -0.683 0.000 1.175 63 A CA 2.811 54.005 52.037 -1.405 0.000 0.628 63 A CB -0.722 17.473 19.000 -1.343 0.000 0.814 63 A HN -0.413 7.283 8.150 -0.573 0.111 0.444 64 I N -1.517 118.809 120.570 -0.405 0.000 2.133 64 I HA -0.661 3.428 4.170 -0.136 0.000 0.238 64 I C 1.857 177.901 176.117 -0.122 0.000 1.074 64 I CA 4.480 65.664 61.300 -0.194 0.000 1.342 64 I CB -0.300 37.612 38.000 -0.146 0.000 1.053 64 I HN -0.212 7.637 8.210 -0.438 0.099 0.404 65 D N -1.454 118.876 120.400 -0.117 0.000 2.203 65 D HA -0.319 4.296 4.640 -0.041 0.000 0.199 65 D C 1.394 177.676 176.300 -0.030 0.000 0.997 65 D CA 3.737 57.702 54.000 -0.058 0.000 0.863 65 D CB -0.144 40.626 40.800 -0.049 0.000 0.928 65 D HN -0.359 7.922 8.370 -0.149 0.000 0.458 66 N N -2.628 116.049 118.700 -0.038 0.000 2.335 66 N HA -0.085 4.681 4.740 0.043 0.000 0.197 66 N C 1.139 176.673 175.510 0.040 0.000 1.045 66 N CA 1.628 54.702 53.050 0.041 0.000 0.928 66 N CB 1.071 39.663 38.487 0.175 0.000 1.118 66 N HN -0.783 7.401 8.380 -0.113 0.129 0.471 67 M N -3.031 116.587 119.600 0.030 0.000 2.252 67 M HA -0.280 4.228 4.480 0.046 0.000 0.257 67 M C 0.091 176.415 176.300 0.041 0.000 1.077 67 M CA 0.046 55.362 55.300 0.027 0.000 1.066 67 M CB -0.655 31.925 32.600 -0.033 0.000 1.380 67 M HN -0.080 8.202 8.290 -0.013 0.000 0.412 68 N N -0.067 118.645 118.700 0.020 0.000 2.301 68 N HA -0.324 4.443 4.740 0.045 0.000 0.267 68 N C -0.456 175.076 175.510 0.037 0.000 1.304 68 N CA 1.602 54.670 53.050 0.030 0.000 0.851 68 N CB 0.382 38.876 38.487 0.013 0.000 1.070 68 N HN -0.147 8.082 8.380 -0.010 0.145 0.483 69 E N -0.559 119.669 120.200 0.045 0.000 2.440 69 E HA -0.449 4.034 4.350 0.046 -0.105 0.246 69 E C -1.137 175.488 176.600 0.042 0.000 1.165 69 E CA 1.186 57.611 56.400 0.042 0.000 0.726 69 E CB -2.528 27.193 29.700 0.034 0.000 1.271 69 E HN 0.079 8.471 8.360 0.053 0.000 0.397 70 S N -2.447 113.282 115.700 0.049 0.000 2.640 70 S HA 0.011 4.505 4.470 0.041 0.000 0.262 70 S C -1.092 173.540 174.600 0.053 0.000 1.232 70 S CA -0.395 57.833 58.200 0.048 0.000 0.988 70 S CB 2.247 65.477 63.200 0.050 0.000 1.034 70 S HN -0.295 8.031 8.310 0.055 0.017 0.569 71 E N 2.407 122.640 120.200 0.055 0.000 2.141 71 E HA 0.586 5.195 4.350 0.067 -0.218 0.259 71 E C -1.602 175.053 176.600 0.091 0.000 0.883 71 E CA -1.214 55.225 56.400 0.066 0.000 0.744 71 E CB 1.829 31.562 29.700 0.054 0.000 1.150 71 E HN 0.181 8.570 8.360 0.048 0.000 0.420 72 L N 6.985 128.277 121.223 0.115 0.000 2.385 72 L HA 0.401 4.861 4.340 0.199 0.000 0.273 72 L C -0.756 176.289 176.870 0.291 0.000 0.990 72 L CA -0.606 54.337 54.840 0.171 0.000 0.821 72 L CB 2.633 44.744 42.059 0.087 0.000 1.279 72 L HN 0.893 9.085 8.230 0.099 0.097 0.412 73 F N 5.329 125.298 119.950 0.032 0.000 3.067 73 F HA -0.337 4.204 4.527 0.023 0.000 0.279 73 F C 0.098 175.912 175.800 0.023 0.000 0.945 73 F CA -0.171 57.845 58.000 0.026 0.000 0.948 73 F CB -1.923 37.094 39.000 0.029 0.000 0.898 73 F HN 0.762 9.412 8.300 0.583 0.000 0.746 74 G N -5.027 103.865 108.800 0.154 0.000 2.225 74 G HA2 -0.413 3.588 3.960 0.067 0.000 0.267 74 G HA3 -0.413 3.584 3.960 0.062 0.000 0.267 74 G C -0.588 174.368 174.900 0.094 0.000 1.024 74 G CA 0.199 45.352 45.100 0.089 0.000 0.784 74 G HN 0.414 8.788 8.290 0.154 0.008 0.507 75 R N -2.789 117.779 120.500 0.114 0.000 2.808 75 R HA 0.287 4.671 4.340 0.073 0.000 0.272 75 R C -1.926 174.419 176.300 0.074 0.000 0.995 75 R CA -2.156 53.997 56.100 0.089 0.000 0.917 75 R CB 3.422 33.781 30.300 0.097 0.000 1.217 75 R HN -0.325 7.881 8.270 0.139 0.147 0.471 76 T N 4.473 119.063 114.554 0.059 0.000 2.781 76 T HA 0.724 5.366 4.350 0.055 -0.259 0.305 76 T C 0.029 174.758 174.700 0.048 0.000 1.001 76 T CA -0.205 61.927 62.100 0.052 0.000 0.950 76 T CB 0.069 68.964 68.868 0.046 0.000 0.955 76 T HN 0.227 8.501 8.240 0.056 0.000 0.471 77 I N 3.695 124.294 120.570 0.048 0.000 2.577 77 I HA 0.507 4.797 4.170 0.024 -0.105 0.300 77 I C -1.793 174.351 176.117 0.045 0.000 0.990 77 I CA -1.912 59.409 61.300 0.035 0.000 1.283 77 I CB 1.797 39.815 38.000 0.031 0.000 1.411 77 I HN -0.370 7.873 8.210 0.055 0.000 0.515 78 R N 1.953 122.473 120.500 0.034 0.000 2.589 78 R HA 0.388 4.769 4.340 0.069 0.000 0.293 78 R C -1.771 174.568 176.300 0.066 0.000 0.963 78 R CA -1.787 54.353 56.100 0.068 0.000 0.905 78 R CB 2.466 32.834 30.300 0.113 0.000 1.144 78 R HN 0.112 8.261 8.270 0.004 0.123 0.459 79 V N 4.841 124.817 119.914 0.103 0.000 2.588 79 V HA 0.916 5.369 4.120 0.117 -0.263 0.304 79 V C -1.372 174.808 176.094 0.143 0.000 1.042 79 V CA -1.687 60.686 62.300 0.122 0.000 0.877 79 V CB 2.734 34.617 31.823 0.100 0.000 0.996 79 V HN 0.235 8.480 8.190 0.091 0.000 0.425 80 N N 4.701 123.529 118.700 0.213 0.000 3.127 80 N HA 0.119 4.894 4.740 0.059 0.000 0.239 80 N C -2.386 173.204 175.510 0.133 0.000 1.407 80 N CA -0.763 52.368 53.050 0.134 0.000 0.891 80 N CB 3.927 42.477 38.487 0.105 0.000 1.447 80 N HN 0.073 8.629 8.380 0.293 0.000 0.507 81 L N 0.140 121.386 121.223 0.040 0.000 2.559 81 L HA -0.258 4.095 4.340 0.022 0.000 0.282 81 L C -0.024 176.870 176.870 0.040 0.000 1.232 81 L CA 1.414 56.267 54.840 0.021 0.000 0.885 81 L CB 0.242 42.287 42.059 -0.023 0.000 1.131 81 L HN 0.356 8.591 8.230 0.010 0.000 0.498 82 A N 4.387 127.250 122.820 0.071 0.000 2.566 82 A HA -0.123 4.327 4.320 0.217 0.000 0.245 82 A C -0.537 177.010 177.584 -0.062 0.000 1.056 82 A CA 0.769 52.840 52.037 0.055 0.000 0.757 82 A CB 0.405 19.367 19.000 -0.063 0.000 0.979 82 A HN -0.327 7.861 8.150 0.064 0.000 0.508 83 K N 2.840 123.180 120.400 -0.100 0.000 2.319 83 K HA 0.099 4.350 4.320 -0.116 0.000 0.265 83 K C -1.337 175.195 176.600 -0.112 0.000 1.000 83 K CA -1.842 54.370 56.287 -0.125 0.000 0.943 83 K CB -0.492 31.910 32.500 -0.164 0.000 0.950 83 K HN -0.101 8.101 8.250 -0.080 0.000 0.485 84 P HA 0.093 4.462 4.420 -0.085 0.000 0.269 84 P C -0.482 176.774 177.300 -0.073 0.000 1.252 84 P CA -0.053 62.999 63.100 -0.080 0.000 0.780 84 P CB -0.388 31.274 31.700 -0.062 0.000 0.829 85 M N 2.991 122.543 119.600 -0.080 0.000 2.095 85 M HA -0.029 4.418 4.480 -0.055 0.000 0.254 85 M C 0.076 176.352 176.300 -0.041 0.000 1.249 85 M CA 1.116 56.380 55.300 -0.061 0.000 1.084 85 M CB 0.592 33.152 32.600 -0.066 0.000 1.327 85 M HN 0.030 8.263 8.290 -0.096 0.000 0.416 86 R N 1.726 122.210 120.500 -0.026 0.000 3.072 86 R HA 0.385 4.712 4.340 -0.021 0.000 0.293 86 R C -2.346 173.949 176.300 -0.008 0.000 1.210 86 R CA -0.180 55.909 56.100 -0.019 0.000 1.121 86 R CB 0.734 31.022 30.300 -0.020 0.000 1.286 86 R HN 0.551 8.809 8.270 -0.020 0.000 0.393 87 I N 0.476 121.041 120.570 -0.008 0.000 3.023 87 I HA 0.616 4.788 4.170 0.003 0.000 0.312 87 I C -1.082 175.034 176.117 -0.003 0.000 1.056 87 I CA -1.237 60.062 61.300 -0.002 0.000 1.033 87 I CB 2.854 40.853 38.000 -0.001 0.000 1.233 87 I HN 0.282 8.484 8.210 -0.012 0.000 0.462 88 K N 0.482 120.882 120.400 -0.000 0.000 2.522 88 K HA 0.249 4.567 4.320 -0.003 0.000 0.275 88 K C -1.461 175.139 176.600 -0.001 0.000 1.006 88 K CA -0.841 55.445 56.287 -0.001 0.000 0.890 88 K CB 2.453 34.953 32.500 -0.000 0.000 1.475 88 K HN 0.076 8.328 8.250 0.003 0.000 0.441 89 E N 0.623 120.822 120.200 -0.002 0.000 2.234 89 E HA 0.250 4.598 4.350 -0.002 0.000 0.266 89 E C -0.582 176.017 176.600 -0.002 0.000 0.877 89 E CA -0.567 55.832 56.400 -0.003 0.000 0.758 89 E CB 1.660 31.357 29.700 -0.004 0.000 1.170 89 E HN 0.190 8.548 8.360 -0.003 0.000 0.415 90 S N 2.836 118.535 115.700 -0.002 0.000 2.489 90 S HA 0.254 4.724 4.470 -0.000 0.000 0.277 90 S C 0.008 174.606 174.600 -0.002 0.000 1.230 90 S CA 0.353 58.552 58.200 -0.001 0.000 1.053 90 S CB 0.418 63.618 63.200 0.000 0.000 0.955 90 S HN 0.360 8.669 8.310 -0.002 0.000 0.488 91 G N 3.379 112.178 108.800 -0.002 0.000 2.646 91 G HA2 0.136 4.095 3.960 -0.002 0.000 0.291 91 G HA3 0.136 4.094 3.960 -0.003 0.000 0.291 91 G C -3.092 171.807 174.900 -0.002 0.000 1.445 91 G CA -0.202 44.897 45.100 -0.002 0.000 0.814 91 G HN 0.065 8.354 8.290 -0.001 0.000 0.495 92 P HA 0.167 4.587 4.420 -0.001 0.000 0.271 92 P C -1.000 176.299 177.300 -0.002 0.000 1.220 92 P CA -0.337 62.763 63.100 -0.001 0.000 0.768 92 P CB 0.647 32.346 31.700 -0.001 0.000 0.848 93 S N 0.953 116.653 115.700 -0.001 0.000 2.632 93 S HA 0.021 4.490 4.470 -0.002 0.000 0.289 93 S C -0.277 174.322 174.600 -0.001 0.000 1.115 93 S CA -0.642 57.557 58.200 -0.002 0.000 0.889 93 S CB 2.306 65.505 63.200 -0.002 0.000 1.116 93 S HN -0.327 7.982 8.310 -0.001 0.000 0.486 94 S N 1.733 117.432 115.700 -0.001 0.000 3.425 94 S HA -0.238 4.231 4.470 -0.001 0.000 0.377 94 S C -0.353 174.246 174.600 -0.001 0.000 0.989 94 S CA 0.272 58.471 58.200 -0.001 0.000 1.183 94 S CB -0.645 62.555 63.200 -0.001 0.000 0.908 94 S HN 0.344 8.653 8.310 -0.002 0.000 0.472 95 G N 0.000 108.799 108.800 -0.001 0.000 5.446 95 G HA2 0.000 nan 3.960 nan 0.000 0.244 95 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 95 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 95 G HN 0.000 8.277 8.290 -0.001 0.012 0.925