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 2cs3_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGSPM ANSGPLCCTI CHERLEDTHF VQCPSVPSHK FCFPCSRESI DATA SEQUENCE KAQGATGEVY CPSGEKCPLV GSNVPWAFMQ GEIATILSGP SSG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 1 G C 0.000 174.899 174.900 -0.001 0.000 0.946 1 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 2 S N 3.983 119.683 115.700 -0.001 0.000 2.416 2 S HA 0.090 4.560 4.470 0.000 0.000 0.302 2 S C -0.725 173.874 174.600 -0.001 0.000 1.120 2 S CA 0.304 58.504 58.200 -0.000 0.000 1.067 2 S CB -1.362 61.839 63.200 0.001 0.000 1.057 2 S HN 0.049 8.359 8.310 -0.001 0.000 0.518 3 S N 7.621 123.320 115.700 -0.001 0.000 2.594 3 S HA 0.164 4.633 4.470 -0.003 0.000 0.296 3 S C -0.739 173.860 174.600 -0.001 0.000 1.124 3 S CA -0.369 57.830 58.200 -0.002 0.000 1.011 3 S CB 1.014 64.212 63.200 -0.002 0.000 1.016 3 S HN -0.384 7.926 8.310 -0.001 0.000 0.485 4 G N 4.569 113.368 108.800 -0.001 0.000 2.347 4 G HA2 -0.076 3.884 3.960 -0.001 0.000 0.321 4 G HA3 -0.076 3.884 3.960 0.000 0.000 0.321 4 G C -0.387 174.513 174.900 0.000 0.000 1.412 4 G CA -0.504 44.596 45.100 -0.001 0.000 0.990 4 G HN -0.139 8.150 8.290 -0.002 0.000 0.637 5 S N -0.350 115.350 115.700 0.001 0.000 2.359 5 S HA -0.232 4.239 4.470 0.001 0.000 0.224 5 S C 0.478 175.079 174.600 0.003 0.000 1.035 5 S CA 1.883 60.083 58.200 0.001 0.000 1.018 5 S CB 0.187 63.388 63.200 0.002 0.000 0.876 5 S HN 0.183 8.493 8.310 0.000 0.000 0.448 6 S N 1.056 116.758 115.700 0.003 0.000 2.414 6 S HA 0.027 4.500 4.470 0.005 0.000 0.290 6 S C -0.309 174.294 174.600 0.005 0.000 1.160 6 S CA 0.064 58.266 58.200 0.004 0.000 1.069 6 S CB 0.096 63.299 63.200 0.004 0.000 1.012 6 S HN -0.385 7.927 8.310 0.003 0.000 0.510 7 G N 4.378 113.181 108.800 0.006 0.000 2.466 7 G HA2 -0.214 3.751 3.960 0.009 0.000 0.316 7 G HA3 -0.214 3.750 3.960 0.006 0.000 0.316 7 G C -1.386 173.517 174.900 0.006 0.000 1.270 7 G CA -0.659 44.446 45.100 0.007 0.000 0.982 7 G HN -0.193 8.101 8.290 0.007 0.000 0.506 8 S N 2.514 118.217 115.700 0.005 0.000 2.516 8 S HA 0.181 4.654 4.470 0.004 0.000 0.282 8 S C -0.497 174.103 174.600 -0.001 0.000 1.286 8 S CA -1.020 57.182 58.200 0.003 0.000 1.066 8 S CB 0.538 63.740 63.200 0.003 0.000 0.884 8 S HN 0.137 8.451 8.310 0.006 0.000 0.491 9 P HA -0.037 4.380 4.420 -0.005 0.000 0.239 9 P C -1.743 175.552 177.300 -0.009 0.000 1.184 9 P CA 0.597 63.693 63.100 -0.007 0.000 0.760 9 P CB 0.446 32.140 31.700 -0.010 0.000 0.884 10 M N -2.989 116.606 119.600 -0.008 0.000 2.691 10 M HA 0.183 4.657 4.480 -0.009 0.000 0.293 10 M C -1.637 174.659 176.300 -0.006 0.000 1.259 10 M CA -1.542 53.752 55.300 -0.009 0.000 0.827 10 M CB 3.745 36.337 32.600 -0.013 0.000 1.753 10 M HN -0.870 7.305 8.290 -0.006 0.112 0.465 11 A N 0.088 122.904 122.820 -0.006 0.000 2.248 11 A HA 0.203 4.521 4.320 -0.003 0.000 0.316 11 A C -1.157 176.424 177.584 -0.005 0.000 1.101 11 A CA -0.876 51.158 52.037 -0.005 0.000 0.875 11 A CB 1.266 20.263 19.000 -0.005 0.000 1.207 11 A HN 0.054 8.199 8.150 -0.008 0.000 0.504 12 N N 0.591 119.288 118.700 -0.004 0.000 2.454 12 N HA -0.154 4.583 4.740 -0.005 0.000 0.285 12 N C -0.908 174.598 175.510 -0.007 0.000 1.233 12 N CA 0.463 53.510 53.050 -0.005 0.000 1.036 12 N CB -0.659 37.825 38.487 -0.004 0.000 1.423 12 N HN 0.082 8.460 8.380 -0.004 0.000 0.495 13 S N 2.844 118.539 115.700 -0.008 0.000 2.540 13 S HA 0.169 4.634 4.470 -0.008 0.000 0.275 13 S C -0.780 173.814 174.600 -0.011 0.000 1.123 13 S CA -0.443 57.752 58.200 -0.008 0.000 0.907 13 S CB 1.805 65.000 63.200 -0.007 0.000 1.081 13 S HN -0.199 8.090 8.310 -0.009 0.015 0.476 14 G N 4.413 113.208 108.800 -0.010 0.000 2.841 14 G HA2 -0.063 3.894 3.960 -0.005 0.000 0.684 14 G HA3 -0.063 3.888 3.960 -0.015 0.000 0.684 14 G C -1.904 172.988 174.900 -0.014 0.000 1.273 14 G CA -0.502 44.592 45.100 -0.011 0.000 0.811 14 G HN -0.138 8.148 8.290 -0.008 0.000 0.631 15 P HA -0.057 4.357 4.420 -0.011 0.000 0.215 15 P C 0.436 177.722 177.300 -0.023 0.000 1.157 15 P CA 0.393 63.486 63.100 -0.011 0.000 0.859 15 P CB 0.303 32.001 31.700 -0.003 0.000 0.786 16 L N -3.208 117.994 121.223 -0.035 0.000 2.379 16 L HA 0.304 4.606 4.340 -0.064 0.000 0.269 16 L C -1.327 175.468 176.870 -0.126 0.000 1.084 16 L CA -0.286 54.507 54.840 -0.077 0.000 0.802 16 L CB 0.972 42.982 42.059 -0.082 0.000 1.175 16 L HN -0.556 7.660 8.230 -0.023 0.000 0.448 17 C N -1.512 117.691 119.300 -0.161 0.000 3.340 17 C HA 0.270 4.616 4.460 -0.190 0.000 0.333 17 C C -1.060 173.775 174.990 -0.258 0.000 1.464 17 C CA -1.872 57.045 59.018 -0.167 0.000 1.337 17 C CB 3.445 31.159 27.740 -0.043 0.000 1.740 17 C HN -0.056 8.084 8.230 -0.150 0.000 0.450 18 C N 0.186 119.348 119.300 -0.231 0.000 2.595 18 C HA 0.015 4.379 4.460 -0.366 -0.124 0.384 18 C C 0.881 175.648 174.990 -0.372 0.000 1.289 18 C CA -0.289 58.560 59.018 -0.281 0.000 2.372 18 C CB 1.835 29.474 27.740 -0.169 0.000 2.593 18 C HN 0.097 8.232 8.230 -0.158 0.000 0.639 19 T N 6.464 120.762 114.554 -0.427 0.000 3.009 19 T HA -0.083 3.822 4.350 -0.742 0.000 0.258 19 T C 0.601 174.942 174.700 -0.597 0.000 1.063 19 T CA 3.235 65.002 62.100 -0.555 0.000 1.139 19 T CB 0.499 69.170 68.868 -0.328 0.000 0.890 19 T HN 0.763 8.668 8.240 -0.382 0.106 0.471 20 I N -0.526 119.895 120.570 -0.249 0.000 2.494 20 I HA -0.165 3.968 4.170 -0.062 0.000 0.250 20 I C 1.052 177.114 176.117 -0.093 0.000 1.112 20 I CA 2.558 63.806 61.300 -0.087 0.000 1.438 20 I CB 0.403 38.447 38.000 0.073 0.000 1.111 20 I HN -0.378 7.733 8.210 -0.165 0.000 0.431 21 C N -1.190 118.054 119.300 -0.092 0.000 2.522 21 C HA -0.163 4.309 4.460 0.021 0.000 0.280 21 C C -0.043 174.975 174.990 0.046 0.000 1.303 21 C CA 1.208 60.218 59.018 -0.014 0.000 1.709 21 C CB 0.220 27.958 27.740 -0.003 0.000 2.071 21 C HN -0.485 7.680 8.230 -0.108 0.000 0.492 22 H N -2.908 116.152 119.070 -0.015 0.000 2.839 22 H HA -0.268 4.428 4.556 -0.044 -0.166 0.298 22 H C -0.946 174.366 175.328 -0.027 0.000 1.224 22 H CA 1.166 57.198 56.048 -0.026 0.000 1.144 22 H CB -1.813 27.943 29.762 -0.010 0.000 1.372 22 H HN 0.007 8.076 8.280 -0.186 0.099 0.408 23 E N -3.292 116.946 120.200 0.063 0.000 3.100 23 E HA 0.111 4.484 4.350 0.038 0.000 0.191 23 E C -0.938 175.661 176.600 -0.001 0.000 1.097 23 E CA 0.651 57.069 56.400 0.030 0.000 1.339 23 E CB 1.375 31.089 29.700 0.022 0.000 1.330 23 E HN 0.092 8.454 8.360 0.021 0.010 0.511 24 R N -4.426 116.059 120.500 -0.024 0.000 2.765 24 R HA 0.204 4.508 4.340 -0.060 0.000 0.277 24 R C -1.922 174.339 176.300 -0.064 0.000 1.028 24 R CA -0.320 55.753 56.100 -0.046 0.000 0.860 24 R CB 0.709 30.993 30.300 -0.026 0.000 1.270 24 R HN -0.419 7.837 8.270 -0.023 0.000 0.484 25 L N 1.614 122.789 121.223 -0.080 0.000 2.349 25 L HA 0.326 4.645 4.340 -0.035 0.000 0.278 25 L C 0.338 177.213 176.870 0.007 0.000 0.996 25 L CA -1.249 53.557 54.840 -0.057 0.000 0.825 25 L CB 2.324 44.267 42.059 -0.194 0.000 1.243 25 L HN 0.471 8.655 8.230 -0.077 0.000 0.412 26 E N 2.938 123.140 120.200 0.003 0.000 2.108 26 E HA -0.360 3.966 4.350 -0.040 0.000 0.203 26 E C -0.163 176.427 176.600 -0.017 0.000 1.022 26 E CA 1.981 58.359 56.400 -0.037 0.000 0.823 26 E CB 0.168 29.805 29.700 -0.104 0.000 0.744 26 E HN 0.339 8.701 8.360 0.002 0.000 0.456 27 D N -2.768 117.671 120.400 0.066 0.000 2.742 27 D HA 0.011 4.735 4.640 0.140 0.000 0.262 27 D C 0.188 176.686 176.300 0.330 0.000 1.240 27 D CA -0.434 53.646 54.000 0.133 0.000 0.752 27 D CB 1.055 41.849 40.800 -0.010 0.000 1.290 27 D HN -0.672 7.767 8.370 0.120 0.003 0.420 28 T N 2.175 116.887 114.554 0.264 0.000 2.774 28 T HA -0.421 3.920 4.350 -0.014 0.000 0.264 28 T C 0.699 175.217 174.700 -0.303 0.000 1.037 28 T CA 2.636 64.713 62.100 -0.037 0.000 1.152 28 T CB 0.045 68.869 68.868 -0.072 0.000 0.842 28 T HN 0.417 8.784 8.240 0.212 0.000 0.483 29 H N -2.342 116.644 119.070 -0.140 0.000 2.414 29 H HA -0.332 4.188 4.556 -0.059 0.000 0.290 29 H C 1.159 176.496 175.328 0.014 0.000 1.125 29 H CA 1.417 57.410 56.048 -0.091 0.000 1.207 29 H CB 0.129 29.770 29.762 -0.201 0.000 1.356 29 H HN -0.258 8.224 8.280 0.406 0.041 0.494 30 F N -3.669 116.419 119.950 0.230 0.000 2.646 30 F HA -0.290 4.471 4.527 0.390 0.000 0.363 30 F C -0.558 175.402 175.800 0.267 0.000 1.143 30 F CA 0.313 58.472 58.000 0.266 0.000 1.356 30 F CB -0.177 38.909 39.000 0.144 0.000 1.055 30 F HN -0.334 8.158 8.300 0.364 0.026 0.606 31 V N 3.061 123.268 119.914 0.489 0.000 2.415 31 V HA -0.155 4.057 4.120 0.154 0.000 0.267 31 V C -0.958 175.381 176.094 0.409 0.000 1.042 31 V CA 0.350 62.864 62.300 0.357 0.000 1.000 31 V CB 0.092 32.211 31.823 0.494 0.000 1.015 31 V HN 0.399 8.893 8.190 0.615 0.065 0.478 32 Q N 6.635 126.509 119.800 0.124 0.000 2.316 32 Q HA 0.156 4.795 4.340 0.298 -0.120 0.264 32 Q C -1.027 174.957 176.000 -0.028 0.000 0.987 32 Q CA -1.612 54.288 55.803 0.161 0.000 0.852 32 Q CB 1.974 30.788 28.738 0.126 0.000 1.287 32 Q HN 0.031 8.257 8.270 -0.072 0.000 0.448 33 C N 7.122 126.464 119.300 0.071 0.000 2.590 33 C HA -0.062 4.132 4.460 -0.442 0.000 0.411 33 C C -0.794 174.070 174.990 -0.210 0.000 1.420 33 C CA -0.664 58.313 59.018 -0.069 0.000 1.643 33 C CB 0.327 28.280 27.740 0.355 0.000 2.528 33 C HN -0.018 8.326 8.230 0.191 0.000 0.606 34 P HA -0.062 4.207 4.420 -0.252 0.000 0.239 34 P C -0.944 176.259 177.300 -0.162 0.000 1.184 34 P CA 1.133 64.032 63.100 -0.335 0.000 0.760 34 P CB 0.230 31.639 31.700 -0.486 0.000 0.884 35 S N -5.362 110.293 115.700 -0.075 0.000 2.818 35 S HA -0.051 4.415 4.470 -0.008 0.000 0.251 35 S C -0.905 173.711 174.600 0.026 0.000 1.083 35 S CA 0.478 58.687 58.200 0.015 0.000 0.871 35 S CB 1.376 64.637 63.200 0.102 0.000 0.831 35 S HN -0.160 8.005 8.310 -0.076 0.099 0.470 36 V N 4.506 124.453 119.914 0.054 0.000 2.350 36 V HA 0.315 4.408 4.120 -0.046 0.000 0.276 36 V C -1.449 174.642 176.094 -0.006 0.000 1.028 36 V CA -3.503 58.786 62.300 -0.018 0.000 0.860 36 V CB 0.934 32.655 31.823 -0.171 0.000 0.990 36 V HN -0.519 7.738 8.190 0.111 0.000 0.453 37 P HA 0.063 4.489 4.420 0.011 0.000 0.219 37 P C 0.649 177.942 177.300 -0.011 0.000 1.150 37 P CA 1.665 64.761 63.100 -0.006 0.000 0.814 37 P CB 0.792 32.486 31.700 -0.011 0.000 0.787 38 S N -2.810 112.863 115.700 -0.045 0.000 2.371 38 S HA -0.207 4.245 4.470 -0.030 0.000 0.224 38 S C 0.714 175.292 174.600 -0.037 0.000 1.029 38 S CA 1.903 60.078 58.200 -0.041 0.000 0.978 38 S CB -0.427 62.745 63.200 -0.047 0.000 0.833 38 S HN -0.137 8.129 8.310 -0.074 0.000 0.466 39 H N 3.930 122.936 119.070 -0.106 0.000 3.217 39 H HA -0.195 4.094 4.556 -0.446 0.000 0.272 39 H C -1.032 173.956 175.328 -0.567 0.000 0.929 39 H CA 0.696 56.540 56.048 -0.340 0.000 1.425 39 H CB -0.954 28.827 29.762 0.031 0.000 1.505 39 H HN 0.014 8.252 8.280 -0.070 0.000 0.542 40 K N 6.128 126.069 120.400 -0.765 0.000 2.621 40 K HA 0.332 4.536 4.320 -0.193 0.000 0.233 40 K C -1.751 174.500 176.600 -0.581 0.000 0.972 40 K CA -0.791 55.185 56.287 -0.518 0.000 0.988 40 K CB 1.588 33.826 32.500 -0.436 0.000 1.187 40 K HN -0.214 7.523 8.250 -0.855 0.000 0.471 41 F N 2.210 122.286 119.950 0.211 0.000 2.426 41 F HA 0.662 5.245 4.527 0.094 0.000 0.348 41 F C 0.244 176.227 175.800 0.305 0.000 1.124 41 F CA -2.062 56.050 58.000 0.187 0.000 1.008 41 F CB 0.998 40.107 39.000 0.182 0.000 1.139 41 F HN 0.526 8.806 8.300 -0.034 0.000 0.452 42 C N 2.421 121.955 119.300 0.390 0.000 2.644 42 C HA 0.143 4.953 4.460 0.584 0.000 0.330 42 C C 0.492 175.773 174.990 0.484 0.000 1.606 42 C CA -1.478 57.805 59.018 0.442 0.000 2.115 42 C CB 1.288 29.192 27.740 0.274 0.000 1.990 42 C HN -0.259 8.137 8.230 0.277 0.000 0.581 43 F N -1.275 118.785 119.950 0.184 0.000 2.069 43 F HA -0.214 4.394 4.527 0.134 0.000 0.298 43 F C -0.055 175.794 175.800 0.080 0.000 1.113 43 F CA 3.560 61.636 58.000 0.127 0.000 1.214 43 F CB -2.489 36.575 39.000 0.107 0.000 0.978 43 F HN 0.579 9.259 8.300 0.634 0.000 0.474 44 P HA -0.040 4.448 4.420 0.114 0.000 0.259 44 P C -1.545 175.822 177.300 0.112 0.000 1.307 44 P CA 1.148 64.336 63.100 0.147 0.000 0.768 44 P CB -1.213 30.561 31.700 0.124 0.000 1.199 45 C N -3.319 116.064 119.300 0.138 0.000 2.854 45 C HA 0.186 4.698 4.460 0.085 0.000 0.524 45 C C 1.685 176.707 174.990 0.054 0.000 1.332 45 C CA 1.208 60.301 59.018 0.126 0.000 2.553 45 C CB 1.898 29.779 27.740 0.235 0.000 3.360 45 C HN -0.343 7.755 8.230 0.181 0.241 0.541 46 S N 1.983 117.716 115.700 0.055 0.000 2.357 46 S HA -0.281 4.134 4.470 -0.092 0.000 0.221 46 S C 1.685 176.127 174.600 -0.263 0.000 1.031 46 S CA 3.726 61.869 58.200 -0.095 0.000 0.982 46 S CB -0.022 63.146 63.200 -0.053 0.000 0.853 46 S HN 0.004 8.394 8.310 0.134 0.000 0.458 47 R N 0.385 120.755 120.500 -0.215 0.000 2.122 47 R HA -0.486 3.670 4.340 -0.307 0.000 0.236 47 R C 2.077 178.278 176.300 -0.165 0.000 1.129 47 R CA 4.323 60.294 56.100 -0.215 0.000 0.925 47 R CB -0.443 29.782 30.300 -0.126 0.000 0.850 47 R HN -0.638 7.547 8.270 -0.141 0.000 0.431 48 E N -2.956 117.184 120.200 -0.100 0.000 2.208 48 E HA -0.327 3.983 4.350 -0.067 0.000 0.202 48 E C 2.647 179.185 176.600 -0.102 0.000 1.014 48 E CA 2.812 59.165 56.400 -0.078 0.000 0.819 48 E CB -1.003 28.670 29.700 -0.045 0.000 0.735 48 E HN 0.422 8.739 8.360 -0.070 0.000 0.469 49 S N -1.092 114.523 115.700 -0.142 0.000 2.425 49 S HA -0.122 4.276 4.470 -0.120 0.000 0.225 49 S C 1.888 176.389 174.600 -0.164 0.000 1.024 49 S CA 3.016 61.126 58.200 -0.151 0.000 0.951 49 S CB 0.140 63.233 63.200 -0.179 0.000 0.796 49 S HN -0.222 7.840 8.310 -0.157 0.154 0.498 50 I N 2.414 122.839 120.570 -0.242 0.000 2.286 50 I HA -0.448 3.592 4.170 -0.217 0.000 0.248 50 I C 1.642 177.678 176.117 -0.135 0.000 1.115 50 I CA 3.891 65.046 61.300 -0.242 0.000 1.392 50 I CB -0.432 37.352 38.000 -0.359 0.000 1.065 50 I HN 0.249 8.167 8.210 -0.283 0.122 0.418 51 K N -1.578 118.752 120.400 -0.118 0.000 2.098 51 K HA -0.182 4.096 4.320 -0.071 0.000 0.203 51 K C 2.534 179.095 176.600 -0.066 0.000 1.051 51 K CA 2.786 59.026 56.287 -0.079 0.000 0.957 51 K CB -0.154 32.305 32.500 -0.069 0.000 0.738 51 K HN -0.192 7.965 8.250 -0.133 0.013 0.447 52 A N -0.621 122.157 122.820 -0.071 0.000 1.883 52 A HA -0.211 4.077 4.320 -0.053 0.000 0.217 52 A C 1.984 179.530 177.584 -0.062 0.000 1.186 52 A CA 2.420 54.420 52.037 -0.062 0.000 0.624 52 A CB -0.670 18.290 19.000 -0.066 0.000 0.822 52 A HN -0.497 7.603 8.150 -0.083 0.000 0.444 53 Q N -2.480 117.280 119.800 -0.068 0.000 1.969 53 Q HA -0.131 4.166 4.340 -0.072 0.000 0.198 53 Q C 0.671 176.646 176.000 -0.041 0.000 0.978 53 Q CA 1.647 57.415 55.803 -0.059 0.000 0.830 53 Q CB 1.342 30.055 28.738 -0.043 0.000 0.896 53 Q HN -0.120 7.996 8.270 -0.078 0.108 0.431 54 G N -3.763 105.018 108.800 -0.032 0.000 2.287 54 G HA2 0.165 4.109 3.960 -0.026 0.000 0.303 54 G HA3 0.165 4.122 3.960 -0.004 0.000 0.303 54 G C -1.623 173.264 174.900 -0.022 0.000 2.212 54 G CA -0.167 44.921 45.100 -0.020 0.000 0.928 54 G HN -0.657 7.608 8.290 -0.042 0.000 0.440 55 A N 4.100 126.899 122.820 -0.036 0.000 1.917 55 A HA -0.251 4.119 4.320 -0.062 -0.088 0.219 55 A C -0.169 177.402 177.584 -0.021 0.000 1.182 55 A CA 2.576 54.588 52.037 -0.042 0.000 0.633 55 A CB 0.117 19.092 19.000 -0.042 0.000 0.819 55 A HN 0.003 8.131 8.150 -0.037 0.000 0.448 56 T N -3.486 111.061 114.554 -0.011 0.000 3.040 56 T HA 0.004 4.354 4.350 -0.000 0.000 0.252 56 T C 0.738 175.444 174.700 0.010 0.000 1.064 56 T CA 0.340 62.439 62.100 -0.001 0.000 1.110 56 T CB 0.097 68.963 68.868 -0.003 0.000 0.921 56 T HN -0.236 7.991 8.240 -0.014 0.005 0.480 57 G N 1.860 110.667 108.800 0.011 0.000 2.582 57 G HA2 0.104 4.078 3.960 0.024 0.000 0.232 57 G HA3 0.104 4.076 3.960 0.020 0.000 0.232 57 G C -1.545 173.384 174.900 0.047 0.000 1.458 57 G CA -1.446 43.669 45.100 0.025 0.000 1.062 57 G HN -0.341 7.872 8.290 0.003 0.078 0.566 58 E N -0.424 119.818 120.200 0.071 0.000 2.349 58 E HA -0.096 4.307 4.350 0.088 0.000 0.265 58 E C -1.647 175.042 176.600 0.147 0.000 1.064 58 E CA -0.493 55.974 56.400 0.113 0.000 0.886 58 E CB 1.005 30.809 29.700 0.172 0.000 1.036 58 E HN -0.153 8.246 8.360 0.066 0.000 0.413 59 V N 1.281 121.295 119.914 0.166 0.000 2.462 59 V HA 0.161 4.371 4.120 0.149 0.000 0.288 59 V C -1.332 174.831 176.094 0.115 0.000 1.020 59 V CA -0.913 61.496 62.300 0.182 0.000 0.857 59 V CB 1.416 33.349 31.823 0.184 0.000 1.013 59 V HN 0.187 8.450 8.190 0.122 0.000 0.431 60 Y N 5.356 125.523 120.300 -0.223 0.000 2.289 60 Y HA 0.152 4.451 4.550 -0.689 -0.162 0.332 60 Y C 0.712 176.256 175.900 -0.594 0.000 1.324 60 Y CA -0.686 57.123 58.100 -0.484 0.000 1.478 60 Y CB 0.972 39.217 38.460 -0.357 0.000 1.378 60 Y HN -0.021 8.609 8.280 0.372 -0.127 0.558 61 C N 0.133 118.971 119.300 -0.770 0.000 2.275 61 C HA -0.115 3.957 4.460 -0.647 0.000 0.391 61 C C 0.504 175.297 174.990 -0.329 0.000 1.503 61 C CA 0.258 58.962 59.018 -0.524 0.000 1.502 61 C CB -0.281 27.394 27.740 -0.108 0.000 2.529 61 C HN 0.490 8.177 8.230 -0.904 0.000 0.588 62 P HA -0.047 4.193 4.420 -0.301 0.000 0.239 62 P C -0.645 176.326 177.300 -0.548 0.000 1.184 62 P CA 1.157 63.938 63.100 -0.531 0.000 0.760 62 P CB -0.301 30.984 31.700 -0.692 0.000 0.884 63 S N -2.494 112.898 115.700 -0.513 0.000 2.483 63 S HA -0.062 4.329 4.470 -0.132 0.000 0.221 63 S C 0.632 175.183 174.600 -0.081 0.000 1.030 63 S CA 0.453 58.522 58.200 -0.217 0.000 0.925 63 S CB 0.948 64.025 63.200 -0.205 0.000 0.795 63 S HN -0.418 7.468 8.310 -0.516 0.115 0.511 64 G N 2.110 110.857 108.800 -0.089 0.000 2.141 64 G HA2 -0.242 3.673 3.960 -0.074 0.000 0.195 64 G HA3 -0.242 3.695 3.960 -0.037 0.000 0.195 64 G C -0.175 174.729 174.900 0.007 0.000 1.012 64 G CA 0.415 45.487 45.100 -0.047 0.000 0.696 64 G HN -0.504 7.703 8.290 -0.138 0.000 0.508 65 E N -1.375 118.857 120.200 0.054 0.000 2.465 65 E HA 0.068 4.468 4.350 0.083 0.000 0.209 65 E C -0.654 176.007 176.600 0.103 0.000 0.951 65 E CA -0.841 55.627 56.400 0.112 0.000 0.997 65 E CB 0.895 30.735 29.700 0.234 0.000 1.025 65 E HN -0.249 8.133 8.360 0.038 0.000 0.500 66 K N -2.278 118.170 120.400 0.080 0.000 3.150 66 K HA -0.384 4.016 4.320 0.133 0.000 0.267 66 K C -1.397 175.268 176.600 0.108 0.000 1.028 66 K CA 0.423 56.790 56.287 0.134 0.000 0.753 66 K CB -2.441 30.167 32.500 0.180 0.000 1.288 66 K HN 0.101 8.374 8.250 0.038 0.000 0.473 67 C N -1.203 118.189 119.300 0.153 0.000 2.633 67 C HA 0.018 4.608 4.460 0.216 0.000 0.415 67 C C -0.722 174.423 174.990 0.257 0.000 1.393 67 C CA -1.713 57.469 59.018 0.274 0.000 1.700 67 C CB -2.170 25.864 27.740 0.490 0.000 2.541 67 C HN 0.038 8.368 8.230 0.166 0.000 0.603 68 P HA -0.053 4.429 4.420 0.104 0.000 0.272 68 P C -1.547 175.906 177.300 0.256 0.000 1.230 68 P CA -0.757 62.443 63.100 0.166 0.000 0.788 68 P CB 0.872 32.636 31.700 0.106 0.000 0.949 69 L N 0.608 121.960 121.223 0.216 0.000 2.453 69 L HA -0.145 4.309 4.340 0.190 0.000 0.272 69 L C 0.500 177.411 176.870 0.069 0.000 1.182 69 L CA 0.101 55.035 54.840 0.157 0.000 0.858 69 L CB 0.402 42.520 42.059 0.099 0.000 1.120 69 L HN 0.036 8.234 8.230 0.151 0.124 0.474 70 V N 4.197 124.122 119.914 0.018 0.000 2.583 70 V HA -0.205 3.926 4.120 0.018 0.000 0.302 70 V C 1.357 177.454 176.094 0.004 0.000 1.033 70 V CA 1.538 63.839 62.300 0.003 0.000 1.194 70 V CB 0.524 32.328 31.823 -0.031 0.000 0.879 70 V HN 0.086 8.264 8.190 -0.019 0.000 0.482 71 G N 7.873 116.680 108.800 0.012 0.000 2.609 71 G HA2 -0.408 3.557 3.960 0.009 0.000 0.235 71 G HA3 -0.408 3.553 3.960 0.002 0.000 0.235 71 G C -0.463 174.445 174.900 0.014 0.000 1.177 71 G CA 0.548 45.653 45.100 0.009 0.000 0.707 71 G HN 0.463 8.764 8.290 0.017 0.000 0.513 72 S N 1.912 117.622 115.700 0.017 0.000 2.601 72 S HA 0.028 4.507 4.470 0.014 0.000 0.271 72 S C -0.966 173.652 174.600 0.031 0.000 1.305 72 S CA 0.025 58.237 58.200 0.020 0.000 1.022 72 S CB 1.131 64.341 63.200 0.017 0.000 0.940 72 S HN -0.291 7.905 8.310 0.016 0.123 0.525 73 N N 1.594 120.309 118.700 0.025 0.000 2.455 73 N HA 0.103 4.866 4.740 0.037 0.000 0.258 73 N C -1.754 173.773 175.510 0.028 0.000 1.158 73 N CA 0.028 53.096 53.050 0.030 0.000 0.893 73 N CB -0.678 37.823 38.487 0.024 0.000 1.173 73 N HN 0.239 8.630 8.380 0.019 0.000 0.503 74 V N 1.747 121.677 119.914 0.026 0.000 2.760 74 V HA 0.405 4.528 4.120 0.005 0.000 0.309 74 V C -2.083 174.001 176.094 -0.017 0.000 1.077 74 V CA -3.990 58.312 62.300 0.003 0.000 0.910 74 V CB 3.491 35.310 31.823 -0.006 0.000 1.008 74 V HN -0.607 7.508 8.190 0.035 0.096 0.424 75 P HA 0.131 4.433 4.420 -0.197 0.000 0.271 75 P C -0.789 176.283 177.300 -0.380 0.000 1.216 75 P CA -0.714 62.184 63.100 -0.337 0.000 0.776 75 P CB 0.463 31.751 31.700 -0.686 0.000 0.881 76 W N 0.525 121.635 121.300 -0.317 0.000 2.311 76 W HA 0.133 4.642 4.660 -0.253 0.000 0.310 76 W C -2.120 174.181 176.519 -0.365 0.000 1.274 76 W CA -1.840 55.326 57.345 -0.298 0.000 1.215 76 W CB -0.310 28.998 29.460 -0.255 0.000 1.227 76 W HN -0.259 7.622 8.180 -0.499 0.000 0.523 77 A N 4.820 127.542 122.820 -0.164 0.000 2.340 77 A HA 0.548 5.054 4.320 -0.160 -0.282 0.297 77 A C -1.090 176.514 177.584 0.033 0.000 1.195 77 A CA -1.605 50.358 52.037 -0.123 0.000 0.769 77 A CB 1.753 20.674 19.000 -0.130 0.000 1.163 77 A HN 0.021 8.123 8.150 -0.080 0.000 0.472 78 F N 2.614 122.598 119.950 0.058 0.000 2.569 78 F HA -0.324 4.255 4.527 0.086 0.000 0.372 78 F C 0.180 175.990 175.800 0.017 0.000 1.053 78 F CA 1.843 59.876 58.000 0.055 0.000 1.282 78 F CB 0.914 39.934 39.000 0.033 0.000 0.956 78 F HN -0.199 8.290 8.300 0.315 0.000 0.591 79 M N 2.689 122.387 119.600 0.164 0.000 2.423 79 M HA 0.251 4.778 4.480 0.078 0.000 0.335 79 M C 1.135 177.486 176.300 0.085 0.000 1.177 79 M CA -0.613 54.741 55.300 0.090 0.000 1.038 79 M CB 2.758 35.385 32.600 0.045 0.000 1.641 79 M HN -0.163 8.220 8.290 0.155 0.000 0.455 80 Q N 4.118 123.951 119.800 0.054 0.000 2.207 80 Q HA -0.415 3.945 4.340 0.033 0.000 0.215 80 Q C 1.852 177.872 176.000 0.033 0.000 1.006 80 Q CA 3.867 59.691 55.803 0.036 0.000 0.903 80 Q CB -0.750 28.002 28.738 0.023 0.000 0.947 80 Q HN 0.657 8.955 8.270 0.047 0.000 0.414 81 G N -1.431 107.389 108.800 0.034 0.000 2.639 81 G HA2 -0.309 3.664 3.960 0.022 0.000 0.216 81 G HA3 -0.309 3.667 3.960 0.027 0.000 0.216 81 G C 1.529 176.449 174.900 0.034 0.000 1.267 81 G CA 1.720 46.837 45.100 0.029 0.000 0.801 81 G HN 0.074 8.369 8.290 0.035 0.016 0.592 82 E N 2.183 122.417 120.200 0.057 0.000 2.058 82 E HA -0.289 4.081 4.350 0.034 0.000 0.194 82 E C 2.610 179.231 176.600 0.036 0.000 0.997 82 E CA 2.495 58.935 56.400 0.068 0.000 0.801 82 E CB -0.208 29.581 29.700 0.149 0.000 0.746 82 E HN -0.651 7.747 8.360 0.064 0.000 0.450 83 I N -1.853 118.758 120.570 0.069 0.000 2.231 83 I HA -0.519 3.589 4.170 -0.104 0.000 0.251 83 I C 1.868 177.942 176.117 -0.071 0.000 1.076 83 I CA 3.218 64.503 61.300 -0.025 0.000 1.347 83 I CB -0.276 37.726 38.000 0.004 0.000 1.038 83 I HN 0.121 8.406 8.210 0.126 0.000 0.429 84 A N -2.780 120.021 122.820 -0.033 0.000 1.956 84 A HA -0.047 4.248 4.320 -0.041 0.000 0.212 84 A C 1.732 179.297 177.584 -0.032 0.000 1.188 84 A CA 2.796 54.815 52.037 -0.030 0.000 0.675 84 A CB -0.269 18.728 19.000 -0.006 0.000 0.845 84 A HN -0.500 7.515 8.150 -0.006 0.132 0.455 85 T N 1.484 116.024 114.554 -0.024 0.000 2.720 85 T HA -0.283 4.096 4.350 0.049 0.000 0.268 85 T C 1.398 176.047 174.700 -0.086 0.000 1.037 85 T CA 4.678 66.778 62.100 0.000 0.000 1.144 85 T CB -0.166 68.717 68.868 0.025 0.000 0.864 85 T HN -0.617 7.525 8.240 -0.013 0.089 0.444 86 I N -2.272 118.105 120.570 -0.322 0.000 2.333 86 I HA -0.245 2.997 4.170 -1.548 0.000 0.246 86 I C 1.192 177.116 176.117 -0.322 0.000 1.106 86 I CA 2.107 62.948 61.300 -0.764 0.000 1.411 86 I CB 0.076 37.603 38.000 -0.788 0.000 1.082 86 I HN -0.182 7.887 8.210 -0.234 0.000 0.420 87 L N -2.601 118.510 121.223 -0.188 0.000 1.971 87 L HA -0.274 4.006 4.340 -0.101 0.000 0.215 87 L C 0.971 177.835 176.870 -0.009 0.000 1.072 87 L CA 1.824 56.609 54.840 -0.092 0.000 0.758 87 L CB 0.471 42.482 42.059 -0.080 0.000 0.889 87 L HN -0.627 7.487 8.230 -0.194 0.000 0.433 88 S N -3.684 112.024 115.700 0.014 0.000 3.698 88 S HA -0.256 4.248 4.470 0.058 0.000 0.338 88 S C -0.877 173.745 174.600 0.037 0.000 1.089 88 S CA 1.061 59.295 58.200 0.057 0.000 0.991 88 S CB -0.638 62.633 63.200 0.118 0.000 0.909 88 S HN -0.028 8.277 8.310 -0.008 0.000 0.485 89 G N -1.471 107.338 108.800 0.015 0.000 2.225 89 G HA2 -0.043 3.924 3.960 0.012 0.000 0.184 89 G HA3 -0.043 3.926 3.960 0.015 0.000 0.184 89 G C -2.451 172.447 174.900 -0.003 0.000 2.549 89 G CA -0.213 44.893 45.100 0.010 0.000 0.925 89 G HN -0.426 7.852 8.290 0.004 0.015 0.550 90 P HA -0.036 4.372 4.420 -0.020 0.000 0.219 90 P C -0.002 177.292 177.300 -0.010 0.000 1.150 90 P CA 0.374 63.467 63.100 -0.012 0.000 0.814 90 P CB 0.678 32.372 31.700 -0.009 0.000 0.787 91 S N 0.094 115.792 115.700 -0.004 0.000 2.528 91 S HA 0.056 4.523 4.470 -0.005 0.000 0.277 91 S C -0.098 174.501 174.600 -0.003 0.000 1.297 91 S CA -0.023 58.175 58.200 -0.003 0.000 1.052 91 S CB 0.686 63.886 63.200 -0.000 0.000 0.917 91 S HN -0.327 7.983 8.310 -0.001 0.000 0.492 92 S N 3.706 119.403 115.700 -0.005 0.000 2.596 92 S HA 0.133 4.601 4.470 -0.003 0.000 0.248 92 S C 1.024 175.623 174.600 -0.002 0.000 1.162 92 S CA -0.413 57.784 58.200 -0.004 0.000 1.185 92 S CB 0.324 63.519 63.200 -0.008 0.000 0.833 92 S HN 0.238 8.544 8.310 -0.006 0.000 0.472 93 G N 0.000 108.800 108.800 -0.000 0.000 5.446 93 G HA2 0.000 nan 3.960 nan 0.000 0.244 93 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 93 G CA 0.000 45.101 45.100 0.001 0.000 0.502 93 G HN 0.000 8.198 8.290 0.000 0.092 0.925