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 2dhm_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGMMI RERIEEKLRA AFQPVFLEVV DESYRHNVPA GSESHFKVVL DATA SEQUENCE VSDRFTGERF LNRHRMIYST LAEELSTTVH ALALHTYTIK EWEGLQDTVF DATA SEQUENCE ASPPCRG 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 -0.002 0.000 0.946 1 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 2 S N 2.465 118.164 115.700 -0.002 0.000 2.549 2 S HA 0.068 4.537 4.470 -0.002 0.000 0.286 2 S C 0.489 175.087 174.600 -0.002 0.000 1.314 2 S CA -0.610 57.589 58.200 -0.002 0.000 1.062 2 S CB 1.094 64.293 63.200 -0.001 0.000 0.865 2 S HN 0.001 8.311 8.310 -0.001 0.000 0.498 3 S N 3.588 119.287 115.700 -0.002 0.000 2.563 3 S HA -0.150 4.319 4.470 -0.003 0.000 0.269 3 S C 0.955 175.554 174.600 -0.002 0.000 1.364 3 S CA 1.099 59.297 58.200 -0.002 0.000 1.010 3 S CB 0.428 63.626 63.200 -0.003 0.000 0.877 3 S HN 0.189 8.498 8.310 -0.002 0.000 0.549 4 G N 4.667 113.466 108.800 -0.002 0.000 4.240 4 G HA2 -0.236 3.723 3.960 -0.002 0.000 0.254 4 G HA3 -0.236 3.723 3.960 -0.002 0.000 0.254 4 G C -0.414 174.485 174.900 -0.002 0.000 1.712 4 G CA 0.158 45.257 45.100 -0.002 0.000 1.374 4 G HN 0.252 8.541 8.290 -0.002 0.000 0.631 5 S N 6.138 121.837 115.700 -0.001 0.000 2.405 5 S HA 0.189 4.658 4.470 -0.001 0.000 0.291 5 S C -1.125 173.474 174.600 -0.001 0.000 1.137 5 S CA 0.850 59.049 58.200 -0.001 0.000 1.061 5 S CB -0.263 62.936 63.200 -0.001 0.000 1.001 5 S HN 0.066 8.376 8.310 -0.001 0.000 0.507 6 S N 4.146 119.846 115.700 -0.001 0.000 2.685 6 S HA 0.333 4.804 4.470 0.000 0.000 0.282 6 S C -1.018 173.583 174.600 0.000 0.000 1.159 6 S CA -0.264 57.936 58.200 -0.000 0.000 0.833 6 S CB 2.039 65.239 63.200 -0.001 0.000 1.151 6 S HN -0.274 8.036 8.310 -0.001 0.000 0.485 7 G N 0.029 108.830 108.800 0.002 0.000 2.730 7 G HA2 0.259 4.220 3.960 0.001 0.000 0.289 7 G HA3 0.259 4.222 3.960 0.005 0.000 0.289 7 G C -1.296 173.605 174.900 0.003 0.000 1.341 7 G CA 0.073 45.174 45.100 0.003 0.000 0.932 7 G HN -0.108 8.183 8.290 0.002 0.000 0.481 8 M N -0.161 119.441 119.600 0.003 0.000 2.876 8 M HA 0.268 4.750 4.480 0.002 0.000 0.367 8 M C -0.681 175.622 176.300 0.006 0.000 1.242 8 M CA -0.457 54.845 55.300 0.002 0.000 0.889 8 M CB 0.510 33.109 32.600 -0.001 0.000 1.353 8 M HN -0.080 8.211 8.290 0.003 0.000 0.511 9 M N 2.490 122.098 119.600 0.013 0.000 2.227 9 M HA 0.082 4.575 4.480 0.021 0.000 0.349 9 M C 0.589 176.905 176.300 0.028 0.000 1.443 9 M CA -0.311 55.002 55.300 0.023 0.000 1.110 9 M CB 0.016 32.635 32.600 0.031 0.000 1.773 9 M HN 0.020 8.255 8.290 0.012 0.063 0.463 10 I N 5.064 125.648 120.570 0.022 0.000 2.127 10 I HA -0.520 3.657 4.170 0.012 0.000 0.241 10 I C 1.951 178.118 176.117 0.083 0.000 1.075 10 I CA 3.735 65.049 61.300 0.023 0.000 1.334 10 I CB -0.690 37.288 38.000 -0.037 0.000 1.040 10 I HN 0.553 8.771 8.210 0.013 0.000 0.405 11 R N -0.649 119.932 120.500 0.135 0.000 2.159 11 R HA -0.525 3.993 4.340 0.297 0.000 0.249 11 R C 2.000 178.358 176.300 0.096 0.000 1.136 11 R CA 4.221 60.428 56.100 0.180 0.000 0.951 11 R CB -0.684 29.710 30.300 0.157 0.000 0.876 11 R HN 0.395 8.735 8.270 0.116 0.000 0.440 12 E N -2.124 118.112 120.200 0.060 0.000 2.007 12 E HA -0.380 3.985 4.350 0.025 0.000 0.194 12 E C 2.604 179.221 176.600 0.029 0.000 0.999 12 E CA 2.984 59.404 56.400 0.033 0.000 0.811 12 E CB -0.403 29.311 29.700 0.022 0.000 0.762 12 E HN -0.513 7.886 8.360 0.060 -0.003 0.450 13 R N -1.025 119.492 120.500 0.028 0.000 2.140 13 R HA -0.370 4.098 4.340 0.011 -0.122 0.250 13 R C 2.965 179.281 176.300 0.026 0.000 1.150 13 R CA 3.366 59.478 56.100 0.020 0.000 0.966 13 R CB -0.184 30.124 30.300 0.014 0.000 0.869 13 R HN -0.596 7.691 8.270 0.029 0.000 0.445 14 I N -0.976 119.623 120.570 0.049 0.000 2.076 14 I HA -0.574 3.624 4.170 0.048 0.000 0.237 14 I C 1.694 177.837 176.117 0.042 0.000 1.059 14 I CA 4.096 65.431 61.300 0.059 0.000 1.317 14 I CB -0.368 37.701 38.000 0.114 0.000 1.037 14 I HN 0.315 8.556 8.210 0.064 0.007 0.398 15 E N -0.783 119.436 120.200 0.032 0.000 2.023 15 E HA -0.445 3.914 4.350 0.016 0.000 0.196 15 E C 2.446 179.052 176.600 0.010 0.000 1.003 15 E CA 3.561 59.968 56.400 0.011 0.000 0.809 15 E CB -0.310 29.382 29.700 -0.013 0.000 0.755 15 E HN -0.597 7.786 8.360 0.040 0.000 0.449 16 E N -1.447 118.756 120.200 0.005 0.000 2.197 16 E HA -0.435 3.912 4.350 -0.005 0.000 0.205 16 E C 2.684 179.282 176.600 -0.003 0.000 1.029 16 E CA 2.837 59.236 56.400 -0.001 0.000 0.828 16 E CB -0.409 29.291 29.700 -0.000 0.000 0.737 16 E HN 0.206 8.570 8.360 0.008 0.000 0.464 17 K N -1.890 118.511 120.400 0.002 0.000 2.005 17 K HA -0.155 4.152 4.320 -0.022 0.000 0.206 17 K C 2.529 179.124 176.600 -0.008 0.000 1.044 17 K CA 1.989 58.270 56.287 -0.010 0.000 0.942 17 K CB -0.056 32.440 32.500 -0.007 0.000 0.727 17 K HN -0.761 7.373 8.250 0.010 0.121 0.439 18 L N -1.337 119.908 121.223 0.037 0.000 2.051 18 L HA -0.466 3.948 4.340 0.123 0.000 0.214 18 L C 2.150 179.067 176.870 0.078 0.000 1.076 18 L CA 3.596 58.499 54.840 0.106 0.000 0.758 18 L CB -0.743 41.408 42.059 0.153 0.000 0.890 18 L HN -0.257 7.999 8.230 0.043 0.000 0.433 19 R N -1.757 118.765 120.500 0.037 0.000 2.136 19 R HA -0.500 3.858 4.340 0.031 0.000 0.242 19 R C 2.042 178.350 176.300 0.014 0.000 1.131 19 R CA 3.667 59.781 56.100 0.022 0.000 0.937 19 R CB -0.380 29.921 30.300 0.000 0.000 0.863 19 R HN 0.416 8.693 8.270 0.026 0.008 0.435 20 A N -3.759 119.051 122.820 -0.016 0.000 2.147 20 A HA 0.124 4.430 4.320 -0.024 0.000 0.211 20 A C 1.305 178.831 177.584 -0.096 0.000 1.160 20 A CA 0.939 52.952 52.037 -0.040 0.000 0.781 20 A CB -0.729 18.245 19.000 -0.043 0.000 0.842 20 A HN -0.497 7.642 8.150 -0.019 0.000 0.475 21 A N -0.657 122.079 122.820 -0.141 0.000 1.865 21 A HA -0.222 3.881 4.320 -0.361 0.000 0.217 21 A C 1.087 178.325 177.584 -0.577 0.000 1.191 21 A CA 2.643 54.452 52.037 -0.381 0.000 0.623 21 A CB 0.214 18.971 19.000 -0.404 0.000 0.826 21 A HN 0.191 8.057 8.150 -0.080 0.237 0.444 22 F N -6.505 113.447 119.950 0.003 0.000 2.640 22 F HA 0.089 4.606 4.527 -0.017 0.000 0.285 22 F C -0.250 175.547 175.800 -0.004 0.000 1.031 22 F CA 0.669 58.667 58.000 -0.003 0.000 1.240 22 F CB 2.135 41.143 39.000 0.013 0.000 1.011 22 F HN -0.416 7.921 8.300 0.062 0.000 0.656 23 Q N -3.713 116.192 119.800 0.174 0.000 2.461 23 Q HA -0.278 4.261 4.340 0.073 -0.156 0.298 23 Q C -2.333 173.729 176.000 0.103 0.000 1.399 23 Q CA -0.278 55.583 55.803 0.097 0.000 0.778 23 Q CB -2.405 26.366 28.738 0.055 0.000 1.130 23 Q HN -0.451 7.930 8.270 0.185 0.000 0.407 24 P HA -0.046 4.429 4.420 0.092 0.000 0.306 24 P C -0.635 176.708 177.300 0.072 0.000 1.301 24 P CA -0.266 62.893 63.100 0.098 0.000 0.744 24 P CB 0.822 32.588 31.700 0.110 0.000 1.400 25 V N -5.953 114.007 119.914 0.077 0.000 2.922 25 V HA 0.154 4.318 4.120 0.072 0.000 0.242 25 V C -0.419 175.749 176.094 0.122 0.000 1.094 25 V CA -0.043 62.309 62.300 0.087 0.000 1.106 25 V CB 0.695 32.572 31.823 0.090 0.000 0.799 25 V HN -0.380 7.859 8.190 0.081 0.000 0.474 26 F N 1.453 121.350 119.950 -0.087 0.000 2.538 26 F HA 0.293 4.772 4.527 -0.079 0.000 0.325 26 F C -2.091 173.645 175.800 -0.106 0.000 1.066 26 F CA -0.885 57.038 58.000 -0.129 0.000 0.946 26 F CB 3.264 42.084 39.000 -0.299 0.000 1.199 26 F HN -0.922 7.460 8.300 0.136 0.000 0.473 27 L N 4.011 124.776 121.223 -0.763 0.000 2.641 27 L HA 0.462 4.845 4.340 -0.251 -0.193 0.261 27 L C -2.116 174.405 176.870 -0.581 0.000 0.926 27 L CA 0.031 54.599 54.840 -0.452 0.000 0.917 27 L CB 3.026 44.946 42.059 -0.232 0.000 1.361 27 L HN 0.180 7.484 8.230 -1.544 0.000 0.417 28 E N 5.489 125.496 120.200 -0.321 0.000 2.506 28 E HA 0.212 4.568 4.350 -0.207 -0.129 0.308 28 E C -2.924 173.605 176.600 -0.118 0.000 0.931 28 E CA -0.328 55.944 56.400 -0.215 0.000 0.800 28 E CB 3.674 33.263 29.700 -0.184 0.000 1.292 28 E HN 0.183 8.420 8.360 -0.206 0.000 0.401 29 V N 5.448 125.296 119.914 -0.110 0.000 2.581 29 V HA 0.257 4.351 4.120 -0.206 -0.098 0.303 29 V C -0.797 175.227 176.094 -0.118 0.000 1.041 29 V CA -1.288 60.919 62.300 -0.155 0.000 0.907 29 V CB 2.099 33.836 31.823 -0.143 0.000 0.994 29 V HN 0.240 8.373 8.190 -0.095 0.000 0.442 30 V N 7.181 126.985 119.914 -0.184 0.000 2.275 30 V HA 0.109 4.234 4.120 0.008 0.000 0.272 30 V C -2.082 174.028 176.094 0.026 0.000 1.028 30 V CA -0.486 61.786 62.300 -0.046 0.000 0.810 30 V CB 0.300 32.135 31.823 0.019 0.000 1.043 30 V HN 0.769 8.762 8.190 -0.328 0.000 0.453 31 D N 6.391 126.896 120.400 0.175 0.000 2.175 31 D HA 0.127 5.195 4.640 0.713 0.000 0.248 31 D C -0.797 175.658 176.300 0.260 0.000 1.047 31 D CA -0.539 53.703 54.000 0.404 0.000 0.883 31 D CB 2.547 43.583 40.800 0.392 0.000 1.180 31 D HN 0.102 8.546 8.370 0.123 0.000 0.438 32 E N 4.049 124.412 120.200 0.272 0.000 2.176 32 E HA 0.286 4.696 4.350 0.100 0.000 0.267 32 E C -1.271 175.390 176.600 0.102 0.000 0.893 32 E CA -0.901 55.581 56.400 0.137 0.000 0.761 32 E CB 1.229 30.975 29.700 0.077 0.000 1.133 32 E HN 0.136 8.717 8.360 0.369 0.000 0.409 33 S N 3.343 119.102 115.700 0.099 0.000 2.686 33 S HA 0.065 4.644 4.470 0.181 0.000 0.270 33 S C 0.374 175.062 174.600 0.147 0.000 1.194 33 S CA -0.717 57.574 58.200 0.151 0.000 0.990 33 S CB 0.803 64.093 63.200 0.149 0.000 1.029 33 S HN -0.063 8.299 8.310 0.087 0.000 0.560 34 Y N -0.061 120.254 120.300 0.025 0.000 2.610 34 Y HA -0.056 4.509 4.550 0.024 0.000 0.332 34 Y C 0.855 176.786 175.900 0.051 0.000 1.201 34 Y CA 1.703 59.822 58.100 0.031 0.000 1.465 34 Y CB 0.106 38.584 38.460 0.030 0.000 1.283 34 Y HN 0.174 8.802 8.280 0.580 0.000 0.563 35 R N 2.502 123.099 120.500 0.161 0.000 2.194 35 R HA 0.049 4.493 4.340 0.173 0.000 0.194 35 R C -0.409 176.102 176.300 0.352 0.000 0.985 35 R CA 0.403 56.630 56.100 0.212 0.000 1.104 35 R CB 1.129 31.527 30.300 0.163 0.000 1.092 35 R HN 0.330 8.640 8.270 0.065 0.000 0.555 36 H N -0.804 118.298 119.070 0.054 0.000 2.573 36 H HA 0.245 4.828 4.556 0.046 0.000 0.351 36 H C -0.448 174.937 175.328 0.095 0.000 1.163 36 H CA -1.031 55.049 56.048 0.053 0.000 1.205 36 H CB 2.338 32.114 29.762 0.024 0.000 1.605 36 H HN -0.206 8.221 8.280 0.244 0.000 0.525 37 N N 0.283 119.083 118.700 0.168 0.000 2.106 37 N HA -0.180 4.646 4.740 0.143 0.000 0.188 37 N C 0.406 176.000 175.510 0.139 0.000 1.029 37 N CA 0.838 53.965 53.050 0.129 0.000 0.848 37 N CB -0.151 38.373 38.487 0.061 0.000 1.007 37 N HN 0.251 8.690 8.380 0.098 0.000 0.423 38 V N -3.526 116.463 119.914 0.126 0.000 2.953 38 V HA 0.025 4.193 4.120 0.079 0.000 0.304 38 V C -1.353 174.805 176.094 0.107 0.000 1.138 38 V CA -1.528 60.833 62.300 0.101 0.000 1.266 38 V CB 0.311 32.191 31.823 0.094 0.000 0.923 38 V HN -0.594 7.671 8.190 0.125 0.000 0.505 39 P HA 0.020 4.515 4.420 0.125 0.000 0.271 39 P C -1.315 176.004 177.300 0.032 0.000 1.233 39 P CA 0.059 63.206 63.100 0.078 0.000 0.764 39 P CB -0.271 31.465 31.700 0.060 0.000 0.825 40 A N 4.711 127.529 122.820 -0.004 0.000 2.267 40 A HA 0.271 4.567 4.320 -0.041 0.000 0.315 40 A C -0.224 177.320 177.584 -0.066 0.000 1.297 40 A CA -0.233 51.767 52.037 -0.061 0.000 0.865 40 A CB 1.088 20.008 19.000 -0.134 0.000 1.165 40 A HN 0.096 8.253 8.150 0.012 0.000 0.513 41 G N 1.285 110.059 108.800 -0.043 0.000 4.864 41 G HA2 0.308 4.238 3.960 -0.051 0.000 0.280 41 G HA3 0.308 4.252 3.960 -0.027 0.000 0.280 41 G C -0.780 174.092 174.900 -0.047 0.000 1.239 41 G CA 0.428 45.503 45.100 -0.042 0.000 0.951 41 G HN 0.391 8.661 8.290 -0.034 0.000 0.583 42 S N -0.408 115.261 115.700 -0.052 0.000 2.877 42 S HA 0.172 4.613 4.470 -0.048 0.000 0.230 42 S C 0.501 175.073 174.600 -0.047 0.000 0.999 42 S CA 0.182 58.354 58.200 -0.047 0.000 0.866 42 S CB 0.622 63.799 63.200 -0.038 0.000 0.819 42 S HN 0.100 8.373 8.310 -0.061 0.000 0.607 43 E N 0.685 120.861 120.200 -0.040 0.000 2.369 43 E HA 0.281 4.619 4.350 -0.019 0.000 0.270 43 E C -1.668 174.921 176.600 -0.019 0.000 0.909 43 E CA -1.026 55.362 56.400 -0.019 0.000 0.775 43 E CB 1.786 31.488 29.700 0.003 0.000 1.270 43 E HN -0.282 8.048 8.360 -0.049 0.000 0.445 44 S N 2.011 117.716 115.700 0.009 0.000 2.399 44 S HA 0.231 4.694 4.470 -0.012 0.000 0.215 44 S C -0.687 173.973 174.600 0.101 0.000 1.456 44 S CA -0.787 57.421 58.200 0.012 0.000 1.199 44 S CB 0.321 63.496 63.200 -0.041 0.000 1.063 44 S HN 0.250 8.574 8.310 0.024 0.000 0.476 45 H N 6.227 125.322 119.070 0.041 0.000 3.192 45 H HA -0.246 4.370 4.556 0.101 0.000 0.295 45 H C -1.787 173.687 175.328 0.245 0.000 0.943 45 H CA 1.251 57.361 56.048 0.104 0.000 1.416 45 H CB 0.558 30.358 29.762 0.063 0.000 1.434 45 H HN 0.241 8.629 8.280 0.180 0.000 0.565 46 F N 5.627 125.394 119.950 -0.305 0.000 2.628 46 F HA 0.279 4.806 4.527 0.000 0.000 0.309 46 F C -2.736 172.938 175.800 -0.211 0.000 1.108 46 F CA -1.228 56.686 58.000 -0.143 0.000 0.971 46 F CB 3.616 42.587 39.000 -0.049 0.000 1.279 46 F HN 0.009 8.161 8.300 -0.247 0.000 0.441 47 K N 4.131 124.211 120.400 -0.533 0.000 2.527 47 K HA 0.396 4.671 4.320 -0.275 -0.120 0.260 47 K C -2.967 173.368 176.600 -0.441 0.000 0.937 47 K CA -0.963 55.114 56.287 -0.351 0.000 0.826 47 K CB 4.659 37.090 32.500 -0.114 0.000 1.359 47 K HN -0.067 7.717 8.250 -0.778 0.000 0.434 48 V N 3.796 123.559 119.914 -0.252 0.000 2.760 48 V HA 0.359 4.451 4.120 -0.230 -0.110 0.309 48 V C -2.234 173.819 176.094 -0.069 0.000 1.077 48 V CA -1.318 60.861 62.300 -0.202 0.000 0.910 48 V CB 4.105 35.802 31.823 -0.211 0.000 1.008 48 V HN -0.214 7.872 8.190 -0.174 0.000 0.424 49 V N 4.889 124.774 119.914 -0.048 0.000 2.459 49 V HA 0.323 4.440 4.120 -0.005 0.000 0.295 49 V C -1.849 174.232 176.094 -0.022 0.000 1.029 49 V CA -1.823 60.472 62.300 -0.009 0.000 0.874 49 V CB 1.677 33.540 31.823 0.067 0.000 0.985 49 V HN 0.862 8.901 8.190 -0.075 0.106 0.438 50 L N 7.871 129.058 121.223 -0.060 0.000 2.611 50 L HA 0.511 5.034 4.340 0.007 -0.179 0.263 50 L C -2.194 174.630 176.870 -0.077 0.000 0.969 50 L CA -0.361 54.453 54.840 -0.044 0.000 0.894 50 L CB 3.108 45.138 42.059 -0.048 0.000 1.229 50 L HN -0.333 7.837 8.230 -0.100 0.000 0.416 51 V N 7.808 127.698 119.914 -0.039 0.000 2.432 51 V HA 0.320 4.537 4.120 -0.070 -0.139 0.275 51 V C -1.348 174.800 176.094 0.090 0.000 1.043 51 V CA -0.124 62.137 62.300 -0.064 0.000 0.925 51 V CB 1.079 32.730 31.823 -0.286 0.000 0.985 51 V HN -0.202 8.009 8.190 0.035 0.000 0.466 52 S N 4.683 120.519 115.700 0.226 0.000 2.537 52 S HA 0.161 4.696 4.470 0.108 0.000 0.271 52 S C -0.952 173.750 174.600 0.170 0.000 1.148 52 S CA -1.694 56.627 58.200 0.202 0.000 0.868 52 S CB 2.843 66.149 63.200 0.177 0.000 1.115 52 S HN 0.038 8.512 8.310 0.274 0.000 0.461 53 D N 4.396 124.820 120.400 0.041 0.000 2.178 53 D HA -0.253 4.421 4.640 0.056 0.000 0.202 53 D C 1.495 177.752 176.300 -0.071 0.000 0.974 53 D CA 2.759 56.767 54.000 0.013 0.000 0.841 53 D CB -0.219 40.582 40.800 0.002 0.000 0.953 53 D HN 0.572 8.957 8.370 0.024 0.000 0.478 54 R N -1.744 118.620 120.500 -0.226 0.000 2.185 54 R HA -0.267 3.930 4.340 -0.239 0.000 0.247 54 R C 1.175 177.210 176.300 -0.441 0.000 1.159 54 R CA 1.698 57.562 56.100 -0.394 0.000 0.988 54 R CB -0.557 29.375 30.300 -0.613 0.000 0.871 54 R HN -0.691 7.438 8.270 -0.208 0.017 0.458 55 F N -3.580 116.322 119.950 -0.080 0.000 2.757 55 F HA 0.099 4.573 4.527 -0.089 0.000 0.292 55 F C -0.388 175.378 175.800 -0.057 0.000 1.204 55 F CA -1.341 56.609 58.000 -0.083 0.000 1.417 55 F CB -1.223 37.715 39.000 -0.103 0.000 1.001 55 F HN -0.784 7.240 8.300 -0.202 0.154 0.508 56 T N 3.689 118.273 114.554 0.049 0.000 3.826 56 T HA -0.152 4.228 4.350 0.051 0.000 0.239 56 T C 0.522 175.242 174.700 0.033 0.000 1.007 56 T CA 0.891 63.013 62.100 0.036 0.000 1.171 56 T CB -0.878 67.994 68.868 0.007 0.000 1.153 56 T HN -0.219 7.889 8.240 -0.022 0.118 0.854 57 G N 7.099 115.926 108.800 0.045 0.000 2.441 57 G HA2 -0.316 3.671 3.960 0.045 0.000 0.298 57 G HA3 -0.316 3.659 3.960 0.025 0.000 0.298 57 G C -0.397 174.525 174.900 0.038 0.000 0.949 57 G CA 0.924 46.047 45.100 0.038 0.000 1.072 57 G HN 0.148 8.443 8.290 0.055 0.027 0.512 58 E N -2.018 118.210 120.200 0.046 0.000 2.024 58 E HA -0.077 4.283 4.350 0.017 0.000 0.190 58 E C 0.269 176.897 176.600 0.046 0.000 0.974 58 E CA 1.314 57.731 56.400 0.029 0.000 0.810 58 E CB 0.741 30.444 29.700 0.006 0.000 0.775 58 E HN 0.317 8.711 8.360 0.065 0.005 0.453 59 R N -4.415 116.128 120.500 0.071 0.000 2.733 59 R HA 0.119 4.522 4.340 0.105 0.000 0.272 59 R C -1.762 174.624 176.300 0.143 0.000 1.029 59 R CA -0.903 55.256 56.100 0.098 0.000 0.888 59 R CB 2.126 32.465 30.300 0.065 0.000 1.251 59 R HN -0.671 7.712 8.270 0.081 -0.064 0.464 60 F N 0.154 120.113 119.950 0.015 0.000 2.446 60 F HA 0.009 4.537 4.527 0.003 0.000 0.292 60 F C -0.244 175.582 175.800 0.044 0.000 1.096 60 F CA 1.626 59.634 58.000 0.014 0.000 1.438 60 F CB 1.162 40.163 39.000 0.001 0.000 1.107 60 F HN 0.159 8.621 8.300 0.271 0.000 0.546 61 L N -3.293 118.038 121.223 0.179 0.000 2.202 61 L HA -0.160 4.364 4.340 0.306 0.000 0.205 61 L C 1.742 178.591 176.870 -0.035 0.000 1.083 61 L CA 2.332 57.286 54.840 0.190 0.000 0.790 61 L CB -0.555 41.627 42.059 0.204 0.000 0.942 61 L HN -0.378 7.976 8.230 0.207 0.000 0.452 62 N N -0.093 118.578 118.700 -0.048 0.000 2.334 62 N HA -0.280 4.351 4.740 -0.181 0.000 0.187 62 N C 1.428 176.900 175.510 -0.063 0.000 1.016 62 N CA 2.970 55.962 53.050 -0.098 0.000 0.879 62 N CB -1.130 37.338 38.487 -0.032 0.000 0.965 62 N HN 0.396 8.787 8.380 0.019 0.000 0.438 63 R N -2.295 118.200 120.500 -0.009 0.000 2.148 63 R HA -0.229 4.353 4.340 0.404 0.000 0.223 63 R C 1.238 177.552 176.300 0.023 0.000 1.088 63 R CA 2.676 58.823 56.100 0.077 0.000 0.985 63 R CB -0.358 29.847 30.300 -0.159 0.000 0.880 63 R HN 0.025 8.220 8.270 -0.035 0.055 0.451 64 H N 0.064 119.097 119.070 -0.062 0.000 2.388 64 H HA 0.125 4.708 4.556 0.045 0.000 0.304 64 H C 1.545 176.884 175.328 0.018 0.000 1.049 64 H CA 2.260 58.279 56.048 -0.048 0.000 1.371 64 H CB 0.377 29.995 29.762 -0.239 0.000 1.436 64 H HN 0.167 8.242 8.280 -0.086 0.154 0.544 65 R N 0.121 119.984 120.500 -1.062 0.000 2.119 65 R HA -0.452 3.582 4.340 -0.510 0.000 0.246 65 R C 2.247 178.503 176.300 -0.073 0.000 1.146 65 R CA 3.289 59.037 56.100 -0.585 0.000 0.962 65 R CB -0.812 29.185 30.300 -0.505 0.000 0.863 65 R HN -0.071 7.304 8.270 -1.492 0.000 0.442 66 M N -1.309 118.289 119.600 -0.003 0.000 2.077 66 M HA -0.322 4.275 4.480 0.196 0.000 0.261 66 M C 2.314 178.845 176.300 0.385 0.000 1.070 66 M CA 3.523 58.937 55.300 0.189 0.000 1.125 66 M CB 0.103 32.755 32.600 0.087 0.000 1.339 66 M HN -0.790 7.442 8.290 -0.083 0.009 0.409 67 I N -0.964 119.787 120.570 0.302 0.000 2.076 67 I HA -0.437 4.033 4.170 0.500 0.000 0.237 67 I C 2.544 178.865 176.117 0.340 0.000 1.059 67 I CA 2.374 63.889 61.300 0.358 0.000 1.317 67 I CB -1.345 36.807 38.000 0.253 0.000 1.037 67 I HN -0.833 7.495 8.210 0.197 0.000 0.398 68 Y N -1.208 119.181 120.300 0.147 0.000 2.030 68 Y HA -0.529 4.083 4.550 0.103 0.000 0.272 68 Y C 1.958 177.915 175.900 0.094 0.000 1.185 68 Y CA 3.101 61.274 58.100 0.121 0.000 1.120 68 Y CB -0.762 37.795 38.460 0.163 0.000 0.955 68 Y HN 0.313 8.889 8.280 0.657 0.099 0.495 69 S N -3.456 112.400 115.700 0.260 0.000 2.393 69 S HA -0.377 4.170 4.470 0.129 0.000 0.234 69 S C 2.859 177.512 174.600 0.087 0.000 1.064 69 S CA 3.258 61.545 58.200 0.145 0.000 1.088 69 S CB -0.244 63.027 63.200 0.118 0.000 0.939 69 S HN -0.457 8.026 8.310 0.288 0.000 0.448 70 T N 4.018 118.629 114.554 0.096 0.000 2.614 70 T HA -0.286 4.046 4.350 -0.030 0.000 0.263 70 T C 0.842 175.550 174.700 0.013 0.000 1.055 70 T CA 3.790 65.903 62.100 0.022 0.000 1.162 70 T CB 0.212 69.097 68.868 0.028 0.000 0.863 70 T HN -0.438 7.808 8.240 0.175 0.099 0.414 71 L N -0.520 120.713 121.223 0.017 0.000 2.928 71 L HA 0.268 4.596 4.340 -0.021 0.000 0.236 71 L C 0.053 176.889 176.870 -0.057 0.000 1.290 71 L CA -1.544 53.279 54.840 -0.029 0.000 1.099 71 L CB -1.163 40.867 42.059 -0.048 0.000 1.437 71 L HN -0.648 7.610 8.230 0.047 0.000 0.493 72 A N 1.578 124.396 122.820 -0.003 0.000 1.873 72 A HA -0.456 3.932 4.320 0.061 -0.032 0.219 72 A C 1.875 179.450 177.584 -0.016 0.000 1.269 72 A CA 3.622 55.672 52.037 0.022 0.000 0.671 72 A CB -0.548 18.481 19.000 0.048 0.000 0.842 72 A HN -0.584 7.475 8.150 0.020 0.103 0.460 73 E N -2.039 118.153 120.200 -0.013 0.000 2.166 73 E HA -0.241 4.099 4.350 -0.016 0.000 0.192 73 E C 2.115 178.695 176.600 -0.033 0.000 0.967 73 E CA 2.357 58.746 56.400 -0.017 0.000 0.840 73 E CB -0.406 29.291 29.700 -0.005 0.000 0.795 73 E HN 0.307 8.664 8.360 -0.006 0.000 0.470 74 E N -1.026 119.154 120.200 -0.033 0.000 2.113 74 E HA -0.382 3.952 4.350 -0.026 0.000 0.210 74 E C 2.471 179.039 176.600 -0.052 0.000 1.040 74 E CA 2.973 59.352 56.400 -0.034 0.000 0.847 74 E CB -0.481 29.203 29.700 -0.027 0.000 0.755 74 E HN 0.266 8.610 8.360 -0.026 0.000 0.459 75 L N -5.907 115.266 121.223 -0.083 0.000 2.095 75 L HA -0.020 4.262 4.340 -0.097 0.000 0.204 75 L C 1.995 178.800 176.870 -0.107 0.000 1.080 75 L CA 2.816 57.587 54.840 -0.114 0.000 0.759 75 L CB -0.472 41.476 42.059 -0.184 0.000 0.914 75 L HN -0.373 7.806 8.230 -0.092 -0.004 0.439 76 S N -1.178 114.464 115.700 -0.097 0.000 2.440 76 S HA -0.294 4.288 4.470 -0.066 -0.152 0.240 76 S C 1.694 176.283 174.600 -0.017 0.000 1.014 76 S CA 2.429 60.596 58.200 -0.054 0.000 0.980 76 S CB -0.667 62.514 63.200 -0.032 0.000 0.775 76 S HN -0.452 7.733 8.310 -0.104 0.063 0.499 77 T N 2.144 116.680 114.554 -0.030 0.000 2.570 77 T HA -0.292 4.053 4.350 -0.008 0.000 0.266 77 T C 1.195 175.885 174.700 -0.017 0.000 1.071 77 T CA 3.654 65.743 62.100 -0.019 0.000 1.172 77 T CB 0.265 69.117 68.868 -0.027 0.000 0.864 77 T HN 0.063 8.123 8.240 -0.043 0.154 0.421 78 T N -1.567 112.962 114.554 -0.042 0.000 3.019 78 T HA 0.068 4.405 4.350 -0.021 0.000 0.247 78 T C -0.320 174.341 174.700 -0.064 0.000 0.992 78 T CA 0.222 62.294 62.100 -0.047 0.000 1.036 78 T CB 1.199 70.029 68.868 -0.063 0.000 1.063 78 T HN -0.353 7.850 8.240 -0.061 0.000 0.476 79 V N 2.318 122.166 119.914 -0.110 0.000 2.686 79 V HA -0.022 4.020 4.120 -0.130 0.000 0.295 79 V C -1.388 174.698 176.094 -0.014 0.000 1.057 79 V CA -0.136 62.089 62.300 -0.126 0.000 1.012 79 V CB 1.288 32.961 31.823 -0.249 0.000 1.006 79 V HN -0.170 7.948 8.190 -0.120 0.000 0.477 80 H N 6.607 125.640 119.070 -0.062 0.000 2.258 80 H HA -0.001 4.550 4.556 -0.008 0.000 0.250 80 H C -0.506 174.844 175.328 0.037 0.000 0.908 80 H CA 0.456 56.498 56.048 -0.010 0.000 1.096 80 H CB 2.026 31.786 29.762 -0.003 0.000 1.422 80 H HN 0.326 8.654 8.280 0.080 0.000 0.469 81 A N -0.330 122.597 122.820 0.178 0.000 2.337 81 A HA 0.208 4.613 4.320 0.142 0.000 0.329 81 A C -1.641 176.019 177.584 0.127 0.000 1.146 81 A CA -0.985 51.140 52.037 0.146 0.000 0.800 81 A CB 1.736 20.827 19.000 0.151 0.000 1.220 81 A HN -0.229 8.036 8.150 0.191 0.000 0.472 82 L N 1.735 123.032 121.223 0.123 0.000 2.482 82 L HA 0.215 4.633 4.340 0.130 0.000 0.263 82 L C -1.733 175.138 176.870 0.003 0.000 0.957 82 L CA 0.501 55.404 54.840 0.106 0.000 0.836 82 L CB 4.251 46.396 42.059 0.144 0.000 1.324 82 L HN 0.172 8.486 8.230 0.139 0.000 0.406 83 A N 6.979 129.740 122.820 -0.099 0.000 2.650 83 A HA 0.424 4.628 4.320 -0.193 0.000 0.320 83 A C -1.160 176.179 177.584 -0.409 0.000 1.466 83 A CA -1.265 50.632 52.037 -0.234 0.000 1.099 83 A CB -0.404 18.467 19.000 -0.216 0.000 1.136 83 A HN 0.351 8.442 8.150 -0.099 0.000 0.532 84 L N 3.311 124.331 121.223 -0.338 0.000 2.416 84 L HA -0.040 4.149 4.340 -0.253 0.000 0.272 84 L C 0.368 176.931 176.870 -0.511 0.000 1.161 84 L CA 0.106 54.748 54.840 -0.330 0.000 0.845 84 L CB 0.505 42.442 42.059 -0.203 0.000 1.119 84 L HN -0.105 7.986 8.230 -0.232 0.000 0.464 85 H N 4.200 123.190 119.070 -0.134 0.000 2.423 85 H HA 0.338 4.891 4.556 -0.005 0.000 0.237 85 H C -0.569 174.715 175.328 -0.073 0.000 1.391 85 H CA -1.542 54.478 56.048 -0.046 0.000 1.453 85 H CB -0.283 29.468 29.762 -0.018 0.000 1.484 85 H HN -0.039 8.157 8.280 -0.140 0.000 0.505 86 T N 0.796 115.235 114.554 -0.191 0.000 2.749 86 T HA 0.241 4.527 4.350 -0.464 -0.215 0.295 86 T C -0.957 173.661 174.700 -0.136 0.000 0.936 86 T CA -0.429 61.375 62.100 -0.494 0.000 1.060 86 T CB 0.500 68.494 68.868 -1.457 0.000 0.904 86 T HN -0.087 7.981 8.240 -0.287 0.000 0.500 87 Y N 4.883 125.020 120.300 -0.271 0.000 2.630 87 Y HA 0.183 4.704 4.550 -0.049 0.000 0.337 87 Y C -1.092 174.791 175.900 -0.029 0.000 1.051 87 Y CA -1.077 56.960 58.100 -0.106 0.000 1.121 87 Y CB 4.077 42.483 38.460 -0.090 0.000 1.299 87 Y HN -0.356 7.915 8.280 -0.015 0.000 0.498 88 T N -2.935 111.719 114.554 0.167 0.000 2.952 88 T HA 0.367 4.800 4.350 0.139 0.000 0.286 88 T C 0.879 175.683 174.700 0.175 0.000 1.024 88 T CA -2.352 59.833 62.100 0.142 0.000 1.029 88 T CB 1.478 70.405 68.868 0.098 0.000 1.094 88 T HN 0.021 8.358 8.240 0.162 0.000 0.515 89 I N 2.274 122.925 120.570 0.135 0.000 2.091 89 I HA -0.562 3.710 4.170 0.170 0.000 0.239 89 I C 1.903 178.130 176.117 0.184 0.000 1.061 89 I CA 4.406 65.798 61.300 0.153 0.000 1.317 89 I CB -0.685 37.378 38.000 0.105 0.000 1.031 89 I HN 0.320 8.595 8.210 0.108 0.000 0.401 90 K N -1.542 118.935 120.400 0.129 0.000 1.977 90 K HA -0.360 4.160 4.320 0.088 -0.148 0.218 90 K C 2.724 179.405 176.600 0.134 0.000 1.051 90 K CA 3.159 59.508 56.287 0.104 0.000 0.953 90 K CB -0.840 31.699 32.500 0.066 0.000 0.727 90 K HN -0.156 8.157 8.250 0.105 0.000 0.445 91 E N -1.298 118.992 120.200 0.149 0.000 2.164 91 E HA -0.329 4.092 4.350 0.118 0.000 0.206 91 E C 1.996 178.765 176.600 0.282 0.000 1.032 91 E CA 2.796 59.309 56.400 0.188 0.000 0.832 91 E CB -0.751 29.063 29.700 0.189 0.000 0.742 91 E HN -0.506 7.927 8.360 0.122 0.000 0.460 92 W N -2.069 119.278 121.300 0.079 0.000 2.381 92 W HA -0.310 4.347 4.660 -0.005 0.000 0.301 92 W C 2.274 178.776 176.519 -0.028 0.000 1.205 92 W CA 1.891 59.238 57.345 0.004 0.000 1.285 92 W CB 0.360 29.793 29.460 -0.046 0.000 1.133 92 W HN -0.048 8.297 8.180 0.433 0.095 0.521 93 E N -2.474 117.780 120.200 0.090 0.000 2.208 93 E HA -0.319 4.011 4.350 -0.035 0.000 0.202 93 E C 0.530 177.064 176.600 -0.111 0.000 1.014 93 E CA 2.160 58.549 56.400 -0.019 0.000 0.819 93 E CB 0.080 29.799 29.700 0.031 0.000 0.735 93 E HN -0.186 8.194 8.360 0.198 0.098 0.469 94 G N -3.998 104.743 108.800 -0.099 0.000 4.613 94 G HA2 0.170 4.029 3.960 -0.169 0.000 0.232 94 G HA3 0.170 4.123 3.960 -0.072 -0.036 0.232 94 G C -1.306 173.533 174.900 -0.102 0.000 0.947 94 G CA -0.607 44.423 45.100 -0.117 0.000 0.715 94 G HN -0.764 7.471 8.290 -0.036 0.033 0.518 95 L N -0.156 120.963 121.223 -0.174 0.000 1.955 95 L HA -0.282 4.155 4.340 0.047 -0.069 0.213 95 L C 1.255 178.078 176.870 -0.078 0.000 1.072 95 L CA 2.826 57.615 54.840 -0.086 0.000 0.755 95 L CB 0.287 42.223 42.059 -0.205 0.000 0.888 95 L HN -0.669 7.366 8.230 -0.325 0.000 0.432 96 Q N -1.104 118.608 119.800 -0.146 0.000 2.013 96 Q HA -0.221 4.081 4.340 -0.062 0.000 0.195 96 Q C -0.205 175.750 176.000 -0.075 0.000 0.974 96 Q CA 0.817 56.561 55.803 -0.099 0.000 0.826 96 Q CB -0.050 28.615 28.738 -0.122 0.000 0.895 96 Q HN -0.105 8.024 8.270 -0.236 0.000 0.448 97 D N -0.920 119.424 120.400 -0.094 0.000 2.414 97 D HA -0.022 4.591 4.640 -0.046 0.000 0.242 97 D C -1.405 174.866 176.300 -0.049 0.000 1.129 97 D CA 0.990 54.951 54.000 -0.064 0.000 0.885 97 D CB 0.957 41.714 40.800 -0.072 0.000 1.198 97 D HN -0.216 8.076 8.370 -0.131 0.000 0.437 98 T N -1.218 113.322 114.554 -0.023 0.000 2.937 98 T HA 0.204 4.539 4.350 -0.024 0.000 0.297 98 T C -0.376 174.331 174.700 0.011 0.000 0.991 98 T CA -0.856 61.236 62.100 -0.014 0.000 0.990 98 T CB 1.917 70.776 68.868 -0.015 0.000 0.991 98 T HN -0.317 7.914 8.240 -0.014 0.000 0.440 99 V N 5.323 125.243 119.914 0.011 0.000 2.465 99 V HA 0.123 4.285 4.120 0.071 0.000 0.279 99 V C 0.246 176.381 176.094 0.068 0.000 1.045 99 V CA -0.636 61.693 62.300 0.049 0.000 0.938 99 V CB 0.831 32.675 31.823 0.034 0.000 0.986 99 V HN 0.181 8.367 8.190 -0.007 0.000 0.467 100 F N 8.991 128.935 119.950 -0.010 0.000 2.650 100 F HA -0.143 4.380 4.527 -0.006 0.000 0.338 100 F C -0.921 174.876 175.800 -0.005 0.000 1.311 100 F CA 0.348 58.344 58.000 -0.007 0.000 1.106 100 F CB -0.670 38.326 39.000 -0.007 0.000 1.500 100 F HN 0.547 9.003 8.300 0.260 0.000 0.670 101 A N 7.546 130.325 122.820 -0.069 0.000 2.511 101 A HA 0.275 4.635 4.320 0.068 0.000 0.340 101 A C -1.108 176.413 177.584 -0.105 0.000 1.396 101 A CA -0.321 51.702 52.037 -0.024 0.000 0.887 101 A CB 0.216 19.206 19.000 -0.016 0.000 1.145 101 A HN -0.022 8.008 8.150 -0.165 0.021 0.497 102 S N 3.319 118.988 115.700 -0.052 0.000 2.130 102 S HA 0.256 4.670 4.470 -0.094 0.000 0.165 102 S C -2.171 172.441 174.600 0.020 0.000 1.677 102 S CA -1.818 56.343 58.200 -0.065 0.000 1.227 102 S CB 0.613 63.734 63.200 -0.132 0.000 1.115 102 S HN 0.188 8.542 8.310 0.074 0.000 0.452 103 P HA 0.298 4.739 4.420 0.035 0.000 0.271 103 P C -2.325 174.985 177.300 0.016 0.000 1.218 103 P CA -0.830 62.282 63.100 0.021 0.000 0.780 103 P CB -0.214 31.494 31.700 0.012 0.000 0.901 104 P HA 0.084 4.515 4.420 0.018 0.000 0.272 104 P C -0.842 176.464 177.300 0.010 0.000 1.223 104 P CA -0.489 62.621 63.100 0.017 0.000 0.784 104 P CB 0.832 32.543 31.700 0.019 0.000 0.923 105 C N 1.177 120.482 119.300 0.008 0.000 2.345 105 C HA 0.319 4.781 4.460 0.003 0.000 0.369 105 C C -0.326 174.667 174.990 0.005 0.000 1.273 105 C CA -1.035 57.986 59.018 0.004 0.000 2.310 105 C CB 0.843 28.585 27.740 0.002 0.000 2.219 105 C HN 0.108 8.343 8.230 0.009 0.000 0.587 106 R N -0.412 120.090 120.500 0.004 0.000 2.837 106 R HA 0.413 4.756 4.340 0.005 0.000 0.271 106 R C -0.195 176.107 176.300 0.003 0.000 0.993 106 R CA -0.474 55.628 56.100 0.004 0.000 0.931 106 R CB 1.702 32.004 30.300 0.004 0.000 1.206 106 R HN 0.694 8.965 8.270 0.003 0.000 0.474 107 G N 0.000 108.802 108.800 0.003 0.000 5.446 107 G HA2 0.000 nan 3.960 nan 0.000 0.244 107 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 107 G CA 0.000 45.101 45.100 0.002 0.000 0.502 107 G HN 0.000 8.292 8.290 0.003 0.000 0.925