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 2cto_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGMPN RKASRNAYYF FVQEKIPELR RRGLPVARVA DAIPYCSSDW DATA SEQUENCE ALLREEEKEK YAEMAREWRA AQGKDPGPSE KQKPVFTSGP 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 3.955 3.960 -0.008 0.000 0.244 1 G C 0.000 174.894 174.900 -0.009 0.000 0.946 1 G CA 0.000 45.096 45.100 -0.007 0.000 0.502 2 S N 1.550 117.243 115.700 -0.011 0.000 3.065 2 S HA 0.163 4.627 4.470 -0.010 0.000 0.311 2 S C -0.824 173.766 174.600 -0.016 0.000 1.204 2 S CA 0.472 58.665 58.200 -0.012 0.000 1.040 2 S CB -0.425 62.768 63.200 -0.011 0.000 1.436 2 S HN -0.060 8.244 8.310 -0.010 0.000 0.532 3 S N 3.510 119.199 115.700 -0.017 0.000 2.592 3 S HA 0.161 4.616 4.470 -0.025 0.000 0.275 3 S C -0.514 174.074 174.600 -0.021 0.000 1.169 3 S CA 0.660 58.846 58.200 -0.023 0.000 0.958 3 S CB 1.353 64.534 63.200 -0.031 0.000 1.095 3 S HN -0.376 7.904 8.310 -0.014 0.021 0.471 4 G N 2.666 111.453 108.800 -0.022 0.000 2.590 4 G HA2 -0.026 3.926 3.960 -0.014 0.000 0.276 4 G HA3 -0.026 3.923 3.960 -0.018 0.000 0.276 4 G C -0.833 174.056 174.900 -0.019 0.000 1.337 4 G CA -0.253 44.837 45.100 -0.018 0.000 1.030 4 G HN 0.033 8.309 8.290 -0.024 0.000 0.534 5 S N -1.398 114.293 115.700 -0.015 0.000 2.525 5 S HA 0.114 4.576 4.470 -0.014 0.000 0.290 5 S C -0.683 173.908 174.600 -0.014 0.000 1.152 5 S CA -0.131 58.061 58.200 -0.013 0.000 1.072 5 S CB 0.222 63.418 63.200 -0.007 0.000 1.027 5 S HN -0.069 8.234 8.310 -0.013 0.000 0.500 6 S N 4.497 120.189 115.700 -0.014 0.000 2.588 6 S HA 0.126 4.593 4.470 -0.006 0.000 0.269 6 S C -1.559 173.045 174.600 0.006 0.000 1.157 6 S CA -0.024 58.170 58.200 -0.010 0.000 0.824 6 S CB 0.944 64.127 63.200 -0.027 0.000 1.126 6 S HN 0.238 8.540 8.310 -0.012 0.000 0.464 7 G N 1.854 110.665 108.800 0.019 0.000 3.190 7 G HA2 -0.081 3.905 3.960 0.044 0.000 0.686 7 G HA3 -0.081 3.908 3.960 0.048 0.000 0.686 7 G C -1.671 173.216 174.900 -0.022 0.000 1.033 7 G CA -0.420 44.694 45.100 0.024 0.000 0.797 7 G HN 0.036 8.337 8.290 0.018 0.000 0.567 8 M N 3.709 123.274 119.600 -0.059 0.000 2.457 8 M HA 0.203 4.656 4.480 -0.045 0.000 0.300 8 M C -2.341 173.898 176.300 -0.103 0.000 1.141 8 M CA -3.203 52.060 55.300 -0.061 0.000 0.901 8 M CB 2.557 35.134 32.600 -0.038 0.000 1.687 8 M HN -0.286 7.957 8.290 -0.079 0.000 0.449 9 P HA 0.137 4.494 4.420 -0.104 0.000 0.271 9 P C -1.415 175.851 177.300 -0.057 0.000 1.233 9 P CA 0.130 63.186 63.100 -0.074 0.000 0.764 9 P CB 0.171 31.845 31.700 -0.043 0.000 0.825 10 N N 2.052 120.715 118.700 -0.062 0.000 2.697 10 N HA 0.026 4.756 4.740 -0.016 0.000 0.271 10 N C -1.712 173.797 175.510 -0.001 0.000 1.149 10 N CA 0.645 53.678 53.050 -0.029 0.000 0.939 10 N CB 2.364 40.833 38.487 -0.031 0.000 1.534 10 N HN 0.099 8.426 8.380 -0.088 0.000 0.556 11 R N 3.908 124.419 120.500 0.019 0.000 2.429 11 R HA 0.008 4.391 4.340 0.071 0.000 0.302 11 R C -0.418 175.915 176.300 0.056 0.000 1.268 11 R CA -0.030 56.099 56.100 0.049 0.000 1.090 11 R CB -0.097 30.227 30.300 0.040 0.000 1.102 11 R HN 0.368 8.644 8.270 0.011 0.000 0.522 12 K N 4.768 125.215 120.400 0.077 0.000 2.174 12 K HA 0.073 4.424 4.320 0.051 0.000 0.275 12 K C 0.010 176.661 176.600 0.085 0.000 1.015 12 K CA -0.468 55.862 56.287 0.072 0.000 0.933 12 K CB 0.879 33.424 32.500 0.075 0.000 1.025 12 K HN -0.136 8.172 8.250 0.097 0.000 0.463 13 A N 4.429 127.283 122.820 0.057 0.000 1.873 13 A HA -0.048 4.310 4.320 0.062 0.000 0.215 13 A C 0.090 177.689 177.584 0.025 0.000 1.186 13 A CA 1.370 53.435 52.037 0.047 0.000 0.616 13 A CB 0.110 19.128 19.000 0.030 0.000 0.823 13 A HN 0.434 8.611 8.150 0.045 0.000 0.442 14 S N -1.146 114.566 115.700 0.021 0.000 2.576 14 S HA -0.000 4.460 4.470 -0.017 0.000 0.276 14 S C -0.918 173.668 174.600 -0.022 0.000 1.339 14 S CA 0.009 58.212 58.200 0.004 0.000 1.039 14 S CB 0.835 64.053 63.200 0.031 0.000 0.902 14 S HN -0.328 8.001 8.310 0.031 0.000 0.516 15 R N 2.466 122.904 120.500 -0.104 0.000 2.343 15 R HA -0.117 3.934 4.340 -0.481 0.000 0.326 15 R C -0.764 175.671 176.300 0.225 0.000 1.055 15 R CA 0.421 56.386 56.100 -0.226 0.000 0.961 15 R CB -0.713 29.319 30.300 -0.448 0.000 0.978 15 R HN 0.224 8.471 8.270 -0.038 0.000 0.443 16 N N 3.760 122.622 118.700 0.269 0.000 2.483 16 N HA 0.135 4.970 4.740 0.159 0.000 0.285 16 N C 0.845 176.515 175.510 0.266 0.000 1.210 16 N CA -0.545 52.636 53.050 0.219 0.000 0.931 16 N CB 2.553 41.132 38.487 0.153 0.000 1.220 16 N HN -0.359 8.199 8.380 0.297 0.000 0.542 17 A N 1.855 124.778 122.820 0.171 0.000 1.929 17 A HA -0.364 4.207 4.320 0.287 -0.079 0.221 17 A C 1.683 179.270 177.584 0.005 0.000 1.211 17 A CA 3.355 55.537 52.037 0.242 0.000 0.657 17 A CB -0.769 18.474 19.000 0.405 0.000 0.827 17 A HN 0.609 8.842 8.150 0.138 0.000 0.462 18 Y N -2.003 118.008 120.300 -0.481 0.000 2.181 18 Y HA -0.435 2.932 4.550 -1.972 0.000 0.288 18 Y C 1.341 177.071 175.900 -0.284 0.000 1.146 18 Y CA 3.397 60.920 58.100 -0.963 0.000 1.164 18 Y CB -0.236 37.695 38.460 -0.882 0.000 0.982 18 Y HN 0.090 8.329 8.280 -0.058 0.007 0.515 19 Y N 0.175 120.406 120.300 -0.115 0.000 2.181 19 Y HA -0.515 3.900 4.550 -0.224 0.000 0.288 19 Y C 1.592 177.455 175.900 -0.061 0.000 1.146 19 Y CA 3.165 61.213 58.100 -0.086 0.000 1.164 19 Y CB -0.460 38.044 38.460 0.073 0.000 0.982 19 Y HN -0.085 8.256 8.280 0.265 0.099 0.515 20 F N -1.055 119.025 119.950 0.216 0.000 2.134 20 F HA -0.366 4.281 4.527 0.199 0.000 0.299 20 F C 2.245 178.074 175.800 0.048 0.000 1.097 20 F CA 3.592 61.706 58.000 0.189 0.000 1.264 20 F CB -0.334 38.853 39.000 0.313 0.000 1.001 20 F HN 0.095 8.851 8.300 0.759 0.000 0.479 21 F N -0.132 119.761 119.950 -0.095 0.000 2.134 21 F HA -0.463 3.907 4.527 -0.263 0.000 0.299 21 F C 0.733 176.371 175.800 -0.271 0.000 1.097 21 F CA 3.266 61.072 58.000 -0.325 0.000 1.264 21 F CB 0.223 38.960 39.000 -0.439 0.000 1.001 21 F HN -0.413 7.970 8.300 0.139 0.000 0.479 22 V N -2.189 117.425 119.914 -0.500 0.000 2.358 22 V HA -0.487 3.234 4.120 -0.666 0.000 0.246 22 V C 2.499 178.295 176.094 -0.497 0.000 1.047 22 V CA 3.798 65.746 62.300 -0.587 0.000 1.035 22 V CB -0.521 30.941 31.823 -0.601 0.000 0.658 22 V HN -0.497 7.449 8.190 -0.407 0.000 0.452 23 Q N 0.812 120.322 119.800 -0.483 0.000 2.112 23 Q HA -0.331 3.756 4.340 -0.422 0.000 0.206 23 Q C 2.168 177.996 176.000 -0.286 0.000 0.987 23 Q CA 3.396 58.956 55.803 -0.405 0.000 0.858 23 Q CB -0.154 28.345 28.738 -0.399 0.000 0.905 23 Q HN -0.054 7.919 8.270 -0.494 0.000 0.420 24 E N -3.832 116.215 120.200 -0.255 0.000 2.494 24 E HA -0.049 4.211 4.350 -0.149 0.000 0.193 24 E C 0.139 176.588 176.600 -0.250 0.000 1.074 24 E CA 1.115 57.403 56.400 -0.186 0.000 0.867 24 E CB -0.258 29.402 29.700 -0.068 0.000 0.924 24 E HN -0.617 7.581 8.360 -0.257 0.008 0.502 25 K N -3.014 117.183 120.400 -0.338 0.000 2.464 25 K HA 0.255 4.417 4.320 -0.263 0.000 0.206 25 K C 1.326 177.791 176.600 -0.225 0.000 1.186 25 K CA -0.549 55.545 56.287 -0.323 0.000 0.990 25 K CB 1.688 33.894 32.500 -0.491 0.000 1.003 25 K HN 0.079 7.867 8.250 -0.365 0.243 0.562 26 I N 2.646 123.083 120.570 -0.222 0.000 2.087 26 I HA -0.336 3.743 4.170 -0.152 0.000 0.240 26 I C -1.479 174.561 176.117 -0.129 0.000 1.054 26 I CA 6.739 67.939 61.300 -0.167 0.000 1.311 26 I CB -2.295 35.604 38.000 -0.169 0.000 1.024 26 I HN 0.037 7.982 8.210 -0.261 0.109 0.402 27 P HA -0.169 4.201 4.420 -0.084 0.000 0.223 27 P C 1.296 178.542 177.300 -0.090 0.000 1.151 27 P CA 2.449 65.493 63.100 -0.093 0.000 0.787 27 P CB -0.541 31.109 31.700 -0.083 0.000 0.788 28 E N -0.325 119.812 120.200 -0.105 0.000 2.107 28 E HA -0.189 4.116 4.350 -0.075 0.000 0.191 28 E C 2.132 178.677 176.600 -0.092 0.000 0.982 28 E CA 2.873 59.217 56.400 -0.093 0.000 0.809 28 E CB -0.254 29.382 29.700 -0.106 0.000 0.756 28 E HN -0.016 8.111 8.360 -0.126 0.158 0.459 29 L N -1.354 119.803 121.223 -0.110 0.000 2.095 29 L HA -0.287 3.985 4.340 -0.114 0.000 0.204 29 L C 2.057 178.850 176.870 -0.128 0.000 1.080 29 L CA 2.767 57.532 54.840 -0.125 0.000 0.759 29 L CB -0.285 41.685 42.059 -0.149 0.000 0.914 29 L HN 0.130 8.287 8.230 -0.121 0.000 0.439 30 R N -1.789 118.644 120.500 -0.112 0.000 2.113 30 R HA -0.305 4.123 4.340 -0.107 -0.153 0.244 30 R C 2.407 178.657 176.300 -0.082 0.000 1.142 30 R CA 3.015 59.057 56.100 -0.096 0.000 0.953 30 R CB -0.403 29.850 30.300 -0.078 0.000 0.860 30 R HN -0.619 7.587 8.270 -0.108 0.000 0.438 31 R N -3.441 117.016 120.500 -0.072 0.000 2.075 31 R HA -0.136 4.173 4.340 -0.052 0.000 0.232 31 R C 1.725 177.989 176.300 -0.060 0.000 1.126 31 R CA 1.628 57.693 56.100 -0.058 0.000 0.963 31 R CB -0.233 30.037 30.300 -0.050 0.000 0.858 31 R HN -0.724 7.497 8.270 -0.075 0.004 0.435 32 R N -3.224 117.234 120.500 -0.070 0.000 2.117 32 R HA -0.198 4.110 4.340 -0.053 0.000 0.243 32 R C 1.148 177.404 176.300 -0.075 0.000 1.143 32 R CA 1.527 57.586 56.100 -0.069 0.000 0.968 32 R CB 0.476 30.729 30.300 -0.079 0.000 0.863 32 R HN -0.647 7.495 8.270 -0.077 0.081 0.444 33 G N -3.218 105.525 108.800 -0.094 0.000 2.330 33 G HA2 -0.276 3.637 3.960 -0.079 0.000 0.125 33 G HA3 -0.276 3.640 3.960 -0.074 0.000 0.125 33 G C -1.270 173.551 174.900 -0.130 0.000 1.060 33 G CA -0.416 44.629 45.100 -0.091 0.000 0.743 33 G HN -0.400 7.816 8.290 -0.106 0.011 0.480 34 L N 0.020 121.132 121.223 -0.185 0.000 2.381 34 L HA 0.517 4.705 4.340 -0.253 0.000 0.268 34 L C -2.305 174.418 176.870 -0.245 0.000 0.997 34 L CA -3.725 50.937 54.840 -0.297 0.000 0.818 34 L CB 2.767 44.501 42.059 -0.543 0.000 1.310 34 L HN -0.753 7.376 8.230 -0.168 0.000 0.416 35 P HA 0.040 4.423 4.420 -0.062 0.000 0.264 35 P C -1.618 175.664 177.300 -0.029 0.000 1.537 35 P CA -0.185 62.870 63.100 -0.075 0.000 1.189 35 P CB -1.615 30.084 31.700 -0.002 0.000 1.687 36 V N -1.445 118.437 119.914 -0.054 0.000 2.419 36 V HA 0.440 4.600 4.120 0.067 0.000 0.287 36 V C -1.055 175.024 176.094 -0.025 0.000 1.017 36 V CA -1.925 60.370 62.300 -0.009 0.000 0.844 36 V CB 0.858 32.655 31.823 -0.043 0.000 1.011 36 V HN -0.401 7.741 8.190 -0.080 0.000 0.429 37 A N 8.729 131.543 122.820 -0.009 0.000 1.924 37 A HA 0.183 4.486 4.320 -0.029 0.000 0.211 37 A C -0.319 177.244 177.584 -0.035 0.000 1.198 37 A CA 1.199 53.223 52.037 -0.021 0.000 0.657 37 A CB 0.835 19.830 19.000 -0.009 0.000 0.852 37 A HN 0.474 8.782 8.150 0.014 -0.150 0.454 38 R N -5.265 115.213 120.500 -0.036 0.000 2.947 38 R HA 0.278 4.571 4.340 -0.078 0.000 0.253 38 R C 0.262 176.501 176.300 -0.102 0.000 1.208 38 R CA -1.106 54.956 56.100 -0.064 0.000 1.012 38 R CB 1.308 31.586 30.300 -0.037 0.000 1.267 38 R HN -0.821 7.617 8.270 -0.018 -0.180 0.473 39 V N 0.760 120.569 119.914 -0.176 0.000 2.255 39 V HA -0.434 3.503 4.120 -0.304 0.000 0.247 39 V C 1.554 177.549 176.094 -0.165 0.000 1.051 39 V CA 4.178 66.309 62.300 -0.281 0.000 1.018 39 V CB -0.196 31.290 31.823 -0.561 0.000 0.641 39 V HN 0.497 8.586 8.190 -0.169 0.000 0.445 40 A N -3.476 119.290 122.820 -0.091 0.000 2.009 40 A HA -0.258 4.045 4.320 -0.027 0.000 0.222 40 A C 1.710 179.272 177.584 -0.036 0.000 1.175 40 A CA 2.771 54.786 52.037 -0.037 0.000 0.651 40 A CB -1.250 17.747 19.000 -0.004 0.000 0.815 40 A HN 0.140 8.244 8.150 -0.078 0.000 0.459 41 D N -1.879 118.509 120.400 -0.019 0.000 2.162 41 D HA -0.050 4.596 4.640 0.010 0.000 0.205 41 D C 1.184 177.541 176.300 0.095 0.000 0.964 41 D CA 2.667 56.689 54.000 0.038 0.000 0.847 41 D CB 0.533 41.380 40.800 0.079 0.000 0.988 41 D HN -0.599 7.612 8.370 -0.031 0.140 0.480 42 A N -1.502 121.350 122.820 0.055 0.000 2.276 42 A HA -0.008 4.524 4.320 0.353 0.000 0.212 42 A C 1.008 178.578 177.584 -0.023 0.000 1.230 42 A CA 0.843 52.933 52.037 0.088 0.000 0.844 42 A CB -0.805 18.167 19.000 -0.047 0.000 0.860 42 A HN -0.439 7.610 8.150 -0.022 0.088 0.486 43 I N -0.144 120.388 120.570 -0.064 0.000 2.133 43 I HA -0.318 3.785 4.170 -0.111 0.000 0.238 43 I C 0.105 176.249 176.117 0.046 0.000 1.074 43 I CA 4.439 65.721 61.300 -0.030 0.000 1.342 43 I CB -1.620 36.390 38.000 0.018 0.000 1.053 43 I HN -0.421 7.545 8.210 -0.060 0.208 0.404 44 P HA -0.024 4.391 4.420 -0.008 0.000 0.216 44 P C 1.654 178.911 177.300 -0.072 0.000 1.153 44 P CA 2.176 65.204 63.100 -0.121 0.000 0.844 44 P CB -0.216 31.294 31.700 -0.317 0.000 0.787 45 Y N -4.064 116.262 120.300 0.043 0.000 2.569 45 Y HA -0.188 4.386 4.550 0.040 0.000 0.293 45 Y C 0.483 176.421 175.900 0.063 0.000 1.144 45 Y CA 1.763 59.884 58.100 0.034 0.000 1.321 45 Y CB -0.959 37.499 38.460 -0.004 0.000 0.982 45 Y HN -0.293 7.769 8.280 -0.362 0.000 0.558 46 C N -2.777 116.649 119.300 0.210 0.000 2.859 46 C HA 0.240 4.873 4.460 0.289 0.000 0.256 46 C C -0.216 175.011 174.990 0.394 0.000 1.660 46 C CA -1.055 58.126 59.018 0.272 0.000 1.755 46 C CB 0.535 28.370 27.740 0.158 0.000 3.127 46 C HN -0.695 7.430 8.230 0.155 0.198 0.494 47 S N 2.733 118.620 115.700 0.311 0.000 2.421 47 S HA 0.036 4.797 4.470 0.485 0.000 0.224 47 S C 1.273 176.034 174.600 0.267 0.000 1.035 47 S CA 3.086 61.479 58.200 0.322 0.000 0.953 47 S CB 0.097 63.401 63.200 0.172 0.000 0.810 47 S HN -0.072 8.232 8.310 0.224 0.140 0.497 48 S N 0.255 116.077 115.700 0.204 0.000 2.425 48 S HA -0.239 4.301 4.470 0.117 0.000 0.225 48 S C 0.697 175.385 174.600 0.147 0.000 1.024 48 S CA 1.919 60.206 58.200 0.144 0.000 0.951 48 S CB -0.120 63.145 63.200 0.109 0.000 0.796 48 S HN 0.269 8.697 8.310 0.197 0.000 0.498 49 D N 1.280 121.812 120.400 0.220 0.000 2.144 49 D HA -0.184 4.544 4.640 0.145 0.000 0.200 49 D C 1.388 177.744 176.300 0.094 0.000 0.978 49 D CA 2.514 56.648 54.000 0.223 0.000 0.833 49 D CB -0.105 40.932 40.800 0.394 0.000 0.961 49 D HN -0.042 8.486 8.370 0.264 0.000 0.470 50 W N -0.067 121.178 121.300 -0.092 0.000 2.388 50 W HA -0.289 3.766 4.660 -1.008 0.000 0.294 50 W C 1.587 177.978 176.519 -0.212 0.000 1.212 50 W CA 2.414 59.523 57.345 -0.393 0.000 1.271 50 W CB 0.228 29.677 29.460 -0.018 0.000 1.126 50 W HN -0.768 7.673 8.180 0.435 0.000 0.535 51 A N -1.983 120.786 122.820 -0.085 0.000 2.070 51 A HA -0.225 3.931 4.320 -0.272 0.000 0.220 51 A C 1.634 179.087 177.584 -0.218 0.000 1.159 51 A CA 2.286 54.221 52.037 -0.170 0.000 0.656 51 A CB -0.794 18.194 19.000 -0.020 0.000 0.800 51 A HN -0.525 7.691 8.150 0.128 0.011 0.453 52 L N -3.839 117.276 121.223 -0.181 0.000 2.156 52 L HA -0.210 4.065 4.340 -0.108 0.000 0.208 52 L C 0.367 177.106 176.870 -0.217 0.000 1.095 52 L CA 0.554 55.307 54.840 -0.144 0.000 0.770 52 L CB 0.026 42.046 42.059 -0.065 0.000 0.914 52 L HN -0.839 7.147 8.230 -0.136 0.163 0.439 53 L N -2.639 118.357 121.223 -0.377 0.000 2.503 53 L HA -0.265 3.920 4.340 -0.257 0.000 0.287 53 L C -0.760 175.905 176.870 -0.342 0.000 1.252 53 L CA 0.874 55.466 54.840 -0.414 0.000 0.835 53 L CB 0.410 42.014 42.059 -0.758 0.000 1.099 53 L HN -0.857 6.966 8.230 -0.472 0.124 0.516 54 R N -1.335 119.027 120.500 -0.231 0.000 2.643 54 R HA 0.200 4.441 4.340 -0.166 0.000 0.272 54 R C 1.348 177.553 176.300 -0.157 0.000 0.995 54 R CA -1.326 54.676 56.100 -0.162 0.000 1.032 54 R CB 1.041 31.288 30.300 -0.089 0.000 1.126 54 R HN 0.071 8.229 8.270 -0.186 0.000 0.505 55 E N 2.773 122.905 120.200 -0.115 0.000 2.108 55 E HA -0.534 3.759 4.350 -0.095 0.000 0.203 55 E C 2.025 178.600 176.600 -0.041 0.000 1.022 55 E CA 4.218 60.572 56.400 -0.077 0.000 0.823 55 E CB -0.401 29.272 29.700 -0.044 0.000 0.744 55 E HN 0.663 8.962 8.360 -0.102 0.000 0.456 56 E N -1.497 118.686 120.200 -0.027 0.000 2.070 56 E HA -0.360 3.997 4.350 0.012 0.000 0.197 56 E C 2.252 178.866 176.600 0.023 0.000 1.004 56 E CA 3.181 59.583 56.400 0.003 0.000 0.805 56 E CB -0.577 29.127 29.700 0.007 0.000 0.744 56 E HN 0.409 8.744 8.360 -0.036 0.003 0.451 57 E N -1.547 118.658 120.200 0.009 0.000 2.031 57 E HA -0.341 4.083 4.350 0.123 0.000 0.193 57 E C 2.411 179.115 176.600 0.173 0.000 0.994 57 E CA 2.849 59.302 56.400 0.088 0.000 0.800 57 E CB -0.459 29.262 29.700 0.035 0.000 0.752 57 E HN -0.360 7.898 8.360 -0.031 0.083 0.447 58 K N -0.894 119.493 120.400 -0.020 0.000 2.059 58 K HA -0.389 4.041 4.320 0.182 0.000 0.212 58 K C 2.480 179.227 176.600 0.245 0.000 1.050 58 K CA 3.483 59.815 56.287 0.076 0.000 0.927 58 K CB -0.301 32.144 32.500 -0.091 0.000 0.714 58 K HN -0.071 8.085 8.250 -0.156 0.000 0.447 59 E N -1.254 119.023 120.200 0.127 0.000 2.110 59 E HA -0.316 4.104 4.350 0.116 0.000 0.193 59 E C 1.930 178.590 176.600 0.100 0.000 0.988 59 E CA 2.957 59.419 56.400 0.104 0.000 0.804 59 E CB -0.140 29.593 29.700 0.054 0.000 0.745 59 E HN -0.067 8.331 8.360 0.068 0.003 0.458 60 K N 0.412 120.869 120.400 0.095 0.000 2.002 60 K HA -0.301 4.014 4.320 -0.008 0.000 0.209 60 K C 2.296 178.888 176.600 -0.013 0.000 1.048 60 K CA 3.313 59.608 56.287 0.014 0.000 0.930 60 K CB -0.235 32.242 32.500 -0.038 0.000 0.714 60 K HN -0.400 7.808 8.250 0.108 0.106 0.438 61 Y N -1.537 118.825 120.300 0.105 0.000 2.242 61 Y HA -0.182 4.387 4.550 0.032 0.000 0.291 61 Y C 2.464 178.337 175.900 -0.045 0.000 1.137 61 Y CA 2.970 61.125 58.100 0.092 0.000 1.181 61 Y CB -0.209 38.443 38.460 0.321 0.000 0.989 61 Y HN -0.113 8.416 8.280 0.414 0.000 0.527 62 A N -1.852 121.087 122.820 0.199 0.000 1.968 62 A HA -0.302 4.128 4.320 0.068 -0.069 0.217 62 A C 2.029 179.612 177.584 -0.002 0.000 1.169 62 A CA 2.986 55.080 52.037 0.093 0.000 0.638 62 A CB -0.919 18.168 19.000 0.145 0.000 0.812 62 A HN 0.081 8.313 8.150 0.286 0.089 0.446 63 E N -0.267 119.930 120.200 -0.004 0.000 2.028 63 E HA -0.276 4.068 4.350 -0.010 0.000 0.190 63 E C 2.140 178.701 176.600 -0.065 0.000 0.984 63 E CA 3.211 59.596 56.400 -0.025 0.000 0.800 63 E CB 0.046 29.736 29.700 -0.016 0.000 0.758 63 E HN -0.035 8.135 8.360 0.027 0.206 0.448 64 M N -2.495 117.035 119.600 -0.118 0.000 2.213 64 M HA -0.424 4.203 4.480 -0.051 -0.177 0.263 64 M C 2.006 178.160 176.300 -0.243 0.000 1.062 64 M CA 3.832 59.048 55.300 -0.141 0.000 1.105 64 M CB -0.303 32.195 32.600 -0.170 0.000 1.385 64 M HN 0.011 8.233 8.290 -0.114 0.000 0.417 65 A N 0.217 122.710 122.820 -0.545 0.000 1.873 65 A HA -0.283 3.295 4.320 -1.237 0.000 0.215 65 A C 1.874 179.431 177.584 -0.046 0.000 1.186 65 A CA 2.928 54.504 52.037 -0.769 0.000 0.616 65 A CB -0.885 17.547 19.000 -0.947 0.000 0.823 65 A HN -0.037 7.822 8.150 -0.457 0.017 0.442 66 R N -1.702 118.776 120.500 -0.037 0.000 2.080 66 R HA -0.414 3.959 4.340 0.056 0.000 0.236 66 R C 2.511 178.844 176.300 0.055 0.000 1.137 66 R CA 4.075 60.195 56.100 0.032 0.000 0.943 66 R CB 0.032 30.340 30.300 0.014 0.000 0.846 66 R HN -0.185 8.031 8.270 -0.090 0.000 0.431 67 E N -1.022 119.208 120.200 0.050 0.000 2.153 67 E HA -0.356 4.012 4.350 0.030 0.000 0.194 67 E C 2.021 178.691 176.600 0.116 0.000 0.988 67 E CA 2.555 58.991 56.400 0.060 0.000 0.811 67 E CB -0.832 28.896 29.700 0.047 0.000 0.746 67 E HN -0.020 8.353 8.360 0.021 0.000 0.466 68 W N 2.532 123.830 121.300 -0.003 0.000 2.355 68 W HA -0.297 4.399 4.660 0.060 0.000 0.309 68 W C 1.708 178.266 176.519 0.065 0.000 1.206 68 W CA 4.371 61.755 57.345 0.065 0.000 1.284 68 W CB 0.005 29.574 29.460 0.181 0.000 1.145 68 W HN -0.360 7.880 8.180 0.277 0.107 0.502 69 R N -1.941 118.549 120.500 -0.017 0.000 2.075 69 R HA -0.483 3.461 4.340 -0.660 0.000 0.232 69 R C 2.527 178.701 176.300 -0.210 0.000 1.126 69 R CA 3.417 59.360 56.100 -0.263 0.000 0.963 69 R CB -0.211 30.072 30.300 -0.028 0.000 0.858 69 R HN -0.091 8.339 8.270 0.267 0.000 0.435 70 A N -1.018 121.745 122.820 -0.095 0.000 1.877 70 A HA -0.220 4.055 4.320 -0.075 0.000 0.216 70 A C 1.845 179.371 177.584 -0.098 0.000 1.186 70 A CA 2.998 54.990 52.037 -0.075 0.000 0.620 70 A CB -0.862 18.118 19.000 -0.032 0.000 0.822 70 A HN 0.022 8.152 8.150 -0.034 0.000 0.443 71 A N -3.234 119.527 122.820 -0.098 0.000 1.969 71 A HA -0.233 4.048 4.320 -0.064 0.000 0.218 71 A C 2.659 180.151 177.584 -0.153 0.000 1.169 71 A CA 2.766 54.748 52.037 -0.091 0.000 0.635 71 A CB -0.687 18.287 19.000 -0.043 0.000 0.810 71 A HN 0.027 8.131 8.150 -0.076 0.000 0.445 72 Q N -2.758 116.871 119.800 -0.286 0.000 2.245 72 Q HA -0.115 4.075 4.340 -0.251 0.000 0.201 72 Q C 2.022 177.876 176.000 -0.243 0.000 0.955 72 Q CA 1.940 57.536 55.803 -0.345 0.000 0.870 72 Q CB 0.015 28.332 28.738 -0.701 0.000 0.945 72 Q HN -0.109 7.854 8.270 -0.350 0.097 0.461 73 G N -0.897 107.779 108.800 -0.207 0.000 2.557 73 G HA2 -0.158 3.717 3.960 -0.142 0.000 0.213 73 G HA3 -0.158 3.724 3.960 -0.130 0.000 0.213 73 G C 0.517 175.360 174.900 -0.096 0.000 1.221 73 G CA 0.445 45.460 45.100 -0.142 0.000 0.832 73 G HN -0.105 7.831 8.290 -0.218 0.224 0.556 74 K N -0.051 120.300 120.400 -0.081 0.000 2.148 74 K HA -0.354 3.937 4.320 -0.049 0.000 0.213 74 K C 0.106 176.674 176.600 -0.052 0.000 1.050 74 K CA 2.308 58.561 56.287 -0.057 0.000 0.932 74 K CB 0.111 32.582 32.500 -0.048 0.000 0.717 74 K HN -0.347 7.851 8.250 -0.087 0.000 0.462 75 D N -5.126 115.237 120.400 -0.061 0.000 2.738 75 D HA 0.387 5.001 4.640 -0.043 0.000 0.237 75 D C -2.106 174.156 176.300 -0.062 0.000 1.123 75 D CA -2.230 51.739 54.000 -0.051 0.000 0.856 75 D CB 2.723 43.500 40.800 -0.039 0.000 1.552 75 D HN -0.816 7.499 8.370 -0.076 0.010 0.480 76 P HA -0.021 4.361 4.420 -0.063 0.000 0.226 76 P C -0.304 176.972 177.300 -0.040 0.000 1.153 76 P CA 0.396 63.467 63.100 -0.049 0.000 0.777 76 P CB 0.607 32.286 31.700 -0.034 0.000 0.794 77 G N 0.334 109.115 108.800 -0.032 0.000 2.522 77 G HA2 0.408 4.361 3.960 -0.012 0.000 0.304 77 G HA3 0.408 4.360 3.960 -0.013 0.000 0.304 77 G C -2.354 172.535 174.900 -0.019 0.000 1.210 77 G CA -2.657 42.432 45.100 -0.018 0.000 0.960 77 G HN -0.376 7.843 8.290 -0.033 0.052 0.497 78 P HA 0.065 4.496 4.420 0.018 0.000 0.272 78 P C -1.655 175.653 177.300 0.013 0.000 1.230 78 P CA -0.131 62.979 63.100 0.017 0.000 0.788 78 P CB 0.672 32.394 31.700 0.037 0.000 0.949 79 S N -0.539 115.176 115.700 0.025 0.000 2.550 79 S HA 0.098 4.580 4.470 0.020 0.000 0.274 79 S C -1.869 172.757 174.600 0.043 0.000 1.110 79 S CA 0.079 58.292 58.200 0.022 0.000 1.013 79 S CB 1.850 65.050 63.200 0.000 0.000 1.152 79 S HN -0.152 8.184 8.310 0.044 0.000 0.450 80 E N 3.718 123.945 120.200 0.044 0.000 2.248 80 E HA 0.318 4.707 4.350 0.065 0.000 0.267 80 E C -1.410 175.210 176.600 0.033 0.000 0.877 80 E CA -0.515 55.917 56.400 0.053 0.000 0.759 80 E CB 1.908 31.647 29.700 0.064 0.000 1.182 80 E HN 0.063 8.444 8.360 0.035 0.000 0.418 81 K N 2.421 122.837 120.400 0.028 0.000 2.642 81 K HA 0.141 4.469 4.320 0.012 0.000 0.290 81 K C -2.127 174.475 176.600 0.003 0.000 1.006 81 K CA -0.781 55.513 56.287 0.013 0.000 0.869 81 K CB 0.842 33.346 32.500 0.007 0.000 1.499 81 K HN 0.071 8.342 8.250 0.035 0.000 0.403 82 Q N 0.433 120.227 119.800 -0.010 0.000 2.617 82 Q HA 0.105 4.426 4.340 -0.031 0.000 0.270 82 Q C -1.405 174.568 176.000 -0.045 0.000 0.967 82 Q CA 0.498 56.283 55.803 -0.029 0.000 0.887 82 Q CB 1.380 30.100 28.738 -0.030 0.000 1.516 82 Q HN 0.322 8.587 8.270 -0.008 0.000 0.395 83 K N 3.875 124.233 120.400 -0.070 0.000 2.138 83 K HA 0.461 4.744 4.320 -0.061 0.000 0.263 83 K C -1.672 174.838 176.600 -0.150 0.000 0.965 83 K CA -2.627 53.610 56.287 -0.084 0.000 0.868 83 K CB 0.065 32.521 32.500 -0.073 0.000 1.083 83 K HN 0.078 8.284 8.250 -0.075 0.000 0.443 84 P HA -0.020 4.213 4.420 -0.311 0.000 0.266 84 P C -1.459 175.649 177.300 -0.320 0.000 1.419 84 P CA -0.022 62.947 63.100 -0.219 0.000 1.112 84 P CB -0.863 30.800 31.700 -0.061 0.000 1.438 85 V N 3.207 122.763 119.914 -0.596 0.000 2.656 85 V HA 0.246 4.206 4.120 -0.265 0.000 0.307 85 V C -1.861 173.750 176.094 -0.806 0.000 1.051 85 V CA -0.309 61.705 62.300 -0.477 0.000 0.893 85 V CB 1.876 33.540 31.823 -0.266 0.000 0.999 85 V HN -0.410 7.331 8.190 -0.748 0.000 0.426 86 F N 6.307 126.257 119.950 -0.001 0.000 2.689 86 F HA 0.324 4.850 4.527 -0.002 0.000 0.332 86 F C -0.674 175.126 175.800 -0.001 0.000 1.209 86 F CA 0.542 58.541 58.000 -0.001 0.000 1.028 86 F CB 1.641 40.641 39.000 -0.001 0.000 1.291 86 F HN 0.283 8.569 8.300 -0.022 0.000 0.500 87 T N 3.921 118.581 114.554 0.177 0.000 3.097 87 T HA 0.142 4.550 4.350 0.097 0.000 0.332 87 T C -1.430 173.315 174.700 0.076 0.000 1.269 87 T CA -0.322 61.837 62.100 0.098 0.000 1.076 87 T CB 1.029 69.931 68.868 0.055 0.000 1.209 87 T HN -0.082 8.271 8.240 0.189 0.000 0.474 88 S N 2.582 118.313 115.700 0.053 0.000 2.541 88 S HA 0.257 4.748 4.470 0.035 0.000 0.271 88 S C -1.191 173.423 174.600 0.023 0.000 1.133 88 S CA 0.452 58.674 58.200 0.036 0.000 0.876 88 S CB 0.772 63.992 63.200 0.033 0.000 1.105 88 S HN 0.148 8.488 8.310 0.049 0.000 0.470 89 G N 3.748 112.557 108.800 0.016 0.000 2.712 89 G HA2 -0.185 3.779 3.960 0.007 0.000 0.686 89 G HA3 -0.185 3.781 3.960 0.010 0.000 0.686 89 G C -2.780 172.126 174.900 0.010 0.000 1.181 89 G CA -0.671 44.435 45.100 0.010 0.000 0.762 89 G HN 0.139 8.438 8.290 0.016 0.000 0.641 90 P HA 0.493 4.916 4.420 0.006 0.000 0.271 90 P C -1.156 176.147 177.300 0.006 0.000 1.218 90 P CA -0.432 62.672 63.100 0.005 0.000 0.780 90 P CB 1.525 33.227 31.700 0.003 0.000 0.901 91 S N 0.152 115.855 115.700 0.005 0.000 2.809 91 S HA 0.154 4.628 4.470 0.005 0.000 0.248 91 S C -0.477 174.125 174.600 0.004 0.000 1.071 91 S CA 0.091 58.294 58.200 0.005 0.000 1.059 91 S CB -0.198 63.006 63.200 0.007 0.000 0.923 91 S HN 0.359 8.672 8.310 0.005 0.000 0.516 92 S N -0.151 115.551 115.700 0.003 0.000 2.681 92 S HA 0.800 5.271 4.470 0.002 0.000 0.299 92 S C 0.125 174.726 174.600 0.002 0.000 1.113 92 S CA -0.704 57.497 58.200 0.002 0.000 1.013 92 S CB 2.150 65.351 63.200 0.002 0.000 1.076 92 S HN -0.070 8.180 8.310 0.003 0.061 0.534 93 G N 0.000 108.801 108.800 0.001 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 0.001 0.000 0.244 93 G CA 0.000 45.101 45.100 0.001 0.000 0.502 93 G HN 0.000 8.291 8.290 0.001 0.000 0.925