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 2vn2_1_A DATA FIRST_RESID 1 DATA SEQUENCE MEKKKVAEWL AQGSIAVPKL LLGHYKQLGL GEGELVLLLH MQSFFEEGVL DATA SEQUENCE FPTPAELAER MTVSAAECME MVRRLLQKGM IAIEEXXXXX XXXXEKYTLE DATA SEQUENCE PLWEKLVHHL YTQAAQQGEL G 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.281 176.300 -0.032 0.000 1.140 1 M CA 0.000 55.305 55.300 0.009 0.000 0.988 1 M CB 0.000 32.609 32.600 0.015 0.000 1.302 2 E N 2.465 122.625 120.200 -0.067 0.000 2.129 2 E HA 0.192 4.542 4.350 -0.000 0.000 0.283 2 E C 0.379 176.879 176.600 -0.167 0.000 1.080 2 E CA 0.118 56.453 56.400 -0.108 0.000 0.867 2 E CB 0.898 30.533 29.700 -0.109 0.000 1.056 2 E HN 0.496 nan 8.360 nan 0.000 0.404 3 K N 3.077 123.406 120.400 -0.119 0.000 2.074 3 K HA -0.220 4.100 4.320 -0.000 0.000 0.209 3 K C 1.776 178.281 176.600 -0.158 0.000 1.048 3 K CA 1.434 57.648 56.287 -0.122 0.000 0.926 3 K CB 0.070 32.525 32.500 -0.075 0.000 0.713 3 K HN 0.214 nan 8.250 nan 0.000 0.444 4 K N 0.956 121.265 120.400 -0.152 0.000 2.283 4 K HA -0.157 4.163 4.320 -0.000 0.000 0.202 4 K C 1.916 178.367 176.600 -0.249 0.000 1.048 4 K CA 1.155 57.348 56.287 -0.156 0.000 0.948 4 K CB 0.145 32.575 32.500 -0.115 0.000 0.742 4 K HN -0.145 nan 8.250 nan 0.000 0.458 5 K N -0.244 119.936 120.400 -0.366 0.000 2.067 5 K HA 0.032 4.352 4.320 -0.000 0.000 0.203 5 K C 1.635 177.612 176.600 -1.038 0.000 1.048 5 K CA 0.885 56.780 56.287 -0.654 0.000 0.954 5 K CB -0.201 31.909 32.500 -0.650 0.000 0.737 5 K HN -0.081 nan 8.250 nan 0.000 0.444 6 V N 1.298 120.752 119.914 -0.767 0.000 2.287 6 V HA -0.283 3.837 4.120 -0.000 0.000 0.248 6 V C 2.302 178.252 176.094 -0.239 0.000 1.053 6 V CA 2.124 64.134 62.300 -0.483 0.000 1.027 6 V CB -0.912 30.790 31.823 -0.203 0.000 0.646 6 V HN 0.448 nan 8.190 nan 0.000 0.447 7 A N -0.361 122.338 122.820 -0.201 0.000 1.908 7 A HA -0.302 4.018 4.320 -0.000 0.000 0.218 7 A C 2.336 179.865 177.584 -0.093 0.000 1.181 7 A CA 2.118 54.091 52.037 -0.106 0.000 0.627 7 A CB -0.561 18.384 19.000 -0.092 0.000 0.818 7 A HN 0.669 nan 8.150 nan 0.000 0.445 8 E N -1.161 118.935 120.200 -0.174 0.000 2.106 8 E HA -0.210 4.140 4.350 -0.000 0.000 0.192 8 E C 1.766 178.383 176.600 0.029 0.000 0.984 8 E CA 1.235 57.576 56.400 -0.099 0.000 0.806 8 E CB -0.245 29.376 29.700 -0.132 0.000 0.750 8 E HN 0.766 nan 8.360 nan 0.000 0.458 9 W N 1.064 122.361 121.300 -0.005 0.000 2.354 9 W HA -0.126 4.534 4.660 -0.000 0.000 0.315 9 W C 2.307 178.822 176.519 -0.008 0.000 1.206 9 W CA 0.473 57.813 57.345 -0.007 0.000 1.290 9 W CB -1.181 28.274 29.460 -0.007 0.000 1.152 9 W HN 0.151 nan 8.180 nan 0.000 0.489 10 L N 0.277 121.613 121.223 0.189 0.000 2.191 10 L HA -0.134 4.206 4.340 -0.000 0.000 0.212 10 L C 2.497 179.411 176.870 0.073 0.000 1.103 10 L CA 1.297 56.205 54.840 0.113 0.000 0.769 10 L CB -1.136 40.966 42.059 0.072 0.000 0.908 10 L HN -0.099 nan 8.230 nan 0.000 0.438 11 A N -1.020 121.835 122.820 0.059 0.000 2.167 11 A HA -0.111 4.209 4.320 -0.000 0.000 0.214 11 A C 2.159 179.771 177.584 0.047 0.000 1.151 11 A CA 0.548 52.609 52.037 0.040 0.000 0.735 11 A CB -0.154 18.860 19.000 0.024 0.000 0.802 11 A HN 0.369 nan 8.150 nan 0.000 0.467 12 Q N -0.363 119.479 119.800 0.069 0.000 2.170 12 Q HA 0.079 4.419 4.340 -0.000 0.000 0.203 12 Q C 1.358 177.377 176.000 0.031 0.000 0.976 12 Q CA 1.000 56.836 55.803 0.055 0.000 0.858 12 Q CB -0.710 28.070 28.738 0.070 0.000 0.907 12 Q HN 0.898 nan 8.270 nan 0.000 0.433 13 G N 0.032 108.850 108.800 0.031 0.000 2.681 13 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.220 13 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.220 13 G C -0.656 174.246 174.900 0.004 0.000 1.353 13 G CA -0.154 44.957 45.100 0.018 0.000 0.872 13 G HN 0.271 nan 8.290 nan 0.000 0.557 14 S N -1.122 114.577 115.700 -0.000 0.000 2.546 14 S HA 0.676 5.146 4.470 -0.000 0.000 0.274 14 S C -0.504 174.089 174.600 -0.011 0.000 1.121 14 S CA -0.476 57.718 58.200 -0.010 0.000 0.887 14 S CB 1.865 65.064 63.200 -0.003 0.000 1.094 14 S HN 0.795 nan 8.310 nan 0.000 0.474 15 I N 2.424 122.979 120.570 -0.025 0.000 2.331 15 I HA 0.494 4.664 4.170 -0.000 0.000 0.292 15 I C 0.267 176.380 176.117 -0.007 0.000 0.998 15 I CA -0.023 61.264 61.300 -0.022 0.000 1.267 15 I CB 1.199 39.166 38.000 -0.056 0.000 1.386 15 I HN 0.738 nan 8.210 nan 0.000 0.476 16 A N 7.064 129.893 122.820 0.015 0.000 2.279 16 A HA 0.560 4.880 4.320 -0.000 0.000 0.306 16 A C -0.489 177.123 177.584 0.047 0.000 1.300 16 A CA -0.412 51.641 52.037 0.027 0.000 0.925 16 A CB 0.192 19.212 19.000 0.032 0.000 1.152 16 A HN 0.448 nan 8.150 nan 0.000 0.544 17 V N 6.212 126.151 119.914 0.042 0.000 2.348 17 V HA 0.254 4.374 4.120 -0.000 0.000 0.270 17 V C -1.979 174.176 176.094 0.101 0.000 1.037 17 V CA -1.265 61.071 62.300 0.060 0.000 0.872 17 V CB 0.860 32.692 31.823 0.016 0.000 1.002 17 V HN 0.826 nan 8.190 nan 0.000 0.464 18 P HA 0.181 nan 4.420 nan 0.000 0.268 18 P C 0.695 178.104 177.300 0.181 0.000 1.204 18 P CA -0.169 63.059 63.100 0.213 0.000 0.768 18 P CB 0.689 32.637 31.700 0.414 0.000 0.842 19 K N 1.436 121.927 120.400 0.152 0.000 2.209 19 K HA -0.095 4.225 4.320 -0.000 0.000 0.204 19 K C 1.681 178.389 176.600 0.179 0.000 1.048 19 K CA 1.078 57.446 56.287 0.135 0.000 0.940 19 K CB -0.252 32.311 32.500 0.106 0.000 0.729 19 K HN 0.426 nan 8.250 nan 0.000 0.451 20 L N 0.648 122.015 121.223 0.239 0.000 2.109 20 L HA -0.131 4.209 4.340 -0.000 0.000 0.207 20 L C 2.337 179.377 176.870 0.283 0.000 1.086 20 L CA 0.681 55.709 54.840 0.313 0.000 0.760 20 L CB -0.281 41.960 42.059 0.305 0.000 0.910 20 L HN 0.244 nan 8.230 nan 0.000 0.437 21 L N -0.360 120.968 121.223 0.174 0.000 2.027 21 L HA -0.222 4.118 4.340 -0.000 0.000 0.206 21 L C 2.581 179.559 176.870 0.181 0.000 1.074 21 L CA 1.275 56.150 54.840 0.058 0.000 0.745 21 L CB -0.118 41.928 42.059 -0.022 0.000 0.898 21 L HN 0.232 nan 8.230 nan 0.000 0.433 22 L N 0.535 121.864 121.223 0.176 0.000 2.043 22 L HA -0.161 4.178 4.340 -0.000 0.000 0.212 22 L C 2.291 179.271 176.870 0.183 0.000 1.075 22 L CA 2.166 57.142 54.840 0.227 0.000 0.752 22 L CB -1.128 41.003 42.059 0.121 0.000 0.891 22 L HN 0.270 nan 8.230 nan 0.000 0.432 23 G N -3.041 105.795 108.800 0.060 0.000 2.744 23 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.211 23 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.211 23 G C 1.009 175.572 174.900 -0.561 0.000 1.143 23 G CA 0.605 45.577 45.100 -0.213 0.000 0.788 23 G HN 0.645 nan 8.290 nan 0.000 0.534 24 H N -2.045 116.973 119.070 -0.088 0.000 3.726 24 H HA 0.029 4.585 4.556 -0.000 0.000 0.262 24 H C 1.532 176.705 175.328 -0.258 0.000 1.181 24 H CA -0.048 55.874 56.048 -0.210 0.000 1.143 24 H CB 0.007 29.651 29.762 -0.197 0.000 1.627 24 H HN 0.542 nan 8.280 nan 0.000 0.750 25 Y N 1.889 122.150 120.300 -0.065 0.000 2.224 25 Y HA -0.109 4.441 4.550 -0.000 0.000 0.289 25 Y C 2.330 178.175 175.900 -0.091 0.000 1.146 25 Y CA 1.462 59.504 58.100 -0.097 0.000 1.182 25 Y CB -0.167 38.237 38.460 -0.092 0.000 0.983 25 Y HN -0.093 nan 8.280 nan 0.000 0.524 26 K N 0.914 120.803 120.400 -0.853 0.000 2.002 26 K HA -0.274 4.046 4.320 -0.000 0.000 0.209 26 K C 2.041 178.495 176.600 -0.243 0.000 1.048 26 K CA 2.068 58.067 56.287 -0.479 0.000 0.930 26 K CB -0.418 31.758 32.500 -0.539 0.000 0.714 26 K HN 0.545 nan 8.250 nan 0.000 0.438 27 Q N 0.321 119.967 119.800 -0.257 0.000 2.308 27 Q HA -0.081 4.259 4.340 -0.000 0.000 0.209 27 Q C 1.865 177.760 176.000 -0.174 0.000 0.985 27 Q CA 1.165 56.859 55.803 -0.183 0.000 0.881 27 Q CB -0.022 28.585 28.738 -0.218 0.000 0.917 27 Q HN 0.382 nan 8.270 nan 0.000 0.443 28 L N -1.408 119.715 121.223 -0.167 0.000 2.591 28 L HA 0.135 4.475 4.340 -0.000 0.000 0.228 28 L C 1.094 177.937 176.870 -0.046 0.000 1.133 28 L CA 0.367 55.145 54.840 -0.102 0.000 0.880 28 L CB 0.128 42.130 42.059 -0.095 0.000 1.033 28 L HN 0.387 nan 8.230 nan 0.000 0.450 29 G N 0.360 109.136 108.800 -0.040 0.000 2.132 29 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.234 29 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.234 29 G C 0.126 175.036 174.900 0.017 0.000 0.989 29 G CA -0.215 44.878 45.100 -0.011 0.000 0.676 29 G HN 0.215 nan 8.290 nan 0.000 0.522 30 L N 0.351 121.608 121.223 0.057 0.000 2.379 30 L HA 0.707 5.047 4.340 -0.000 0.000 0.269 30 L C 1.288 178.276 176.870 0.197 0.000 1.084 30 L CA -0.364 54.548 54.840 0.120 0.000 0.802 30 L CB 1.164 43.310 42.059 0.144 0.000 1.175 30 L HN 0.187 nan 8.230 nan 0.000 0.448 31 G N 0.186 109.060 108.800 0.123 0.000 2.488 31 G HA2 0.316 4.276 3.960 -0.000 0.000 0.318 31 G HA3 0.316 4.276 3.960 -0.000 0.000 0.318 31 G C 0.258 175.189 174.900 0.052 0.000 1.188 31 G CA -0.306 44.867 45.100 0.121 0.000 0.944 31 G HN 0.693 nan 8.290 nan 0.000 0.495 32 E N 0.280 120.503 120.200 0.039 0.000 2.085 32 E HA -0.075 4.275 4.350 -0.000 0.000 0.194 32 E C 2.598 179.122 176.600 -0.126 0.000 0.994 32 E CA 1.641 57.971 56.400 -0.118 0.000 0.801 32 E CB -0.380 29.300 29.700 -0.035 0.000 0.743 32 E HN 0.528 nan 8.360 nan 0.000 0.453 33 G N 0.526 109.291 108.800 -0.058 0.000 2.422 33 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.218 33 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.218 33 G C 1.309 176.172 174.900 -0.063 0.000 1.146 33 G CA 0.843 45.912 45.100 -0.050 0.000 0.769 33 G HN 0.266 nan 8.290 nan 0.000 0.547 34 E N -0.358 119.801 120.200 -0.069 0.000 2.072 34 E HA -0.068 4.282 4.350 -0.000 0.000 0.191 34 E C 2.363 178.889 176.600 -0.122 0.000 0.985 34 E CA 0.650 57.004 56.400 -0.076 0.000 0.801 34 E CB -0.179 29.491 29.700 -0.049 0.000 0.750 34 E HN 0.336 nan 8.360 nan 0.000 0.452 35 L N 0.846 121.947 121.223 -0.204 0.000 1.970 35 L HA -0.214 4.126 4.340 -0.000 0.000 0.212 35 L C 2.292 179.032 176.870 -0.217 0.000 1.071 35 L CA 1.549 56.214 54.840 -0.292 0.000 0.751 35 L CB -0.433 41.260 42.059 -0.610 0.000 0.889 35 L HN -0.032 nan 8.230 nan 0.000 0.432 36 V N -0.195 119.602 119.914 -0.195 0.000 2.392 36 V HA -0.323 3.797 4.120 -0.000 0.000 0.249 36 V C 2.496 178.535 176.094 -0.092 0.000 1.059 36 V CA 2.014 64.212 62.300 -0.170 0.000 1.051 36 V CB -0.774 30.980 31.823 -0.115 0.000 0.658 36 V HN 0.597 nan 8.190 nan 0.000 0.455 37 L N -0.677 120.529 121.223 -0.029 0.000 2.046 37 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 37 L C 2.370 179.212 176.870 -0.047 0.000 1.077 37 L CA 1.681 56.534 54.840 0.021 0.000 0.747 37 L CB -0.185 41.854 42.059 -0.034 0.000 0.896 37 L HN 0.242 nan 8.230 nan 0.000 0.432 38 L N -0.737 120.425 121.223 -0.101 0.000 2.042 38 L HA -0.267 4.073 4.340 -0.000 0.000 0.210 38 L C 2.548 179.336 176.870 -0.136 0.000 1.076 38 L CA 0.849 55.619 54.840 -0.117 0.000 0.749 38 L CB -0.542 41.457 42.059 -0.100 0.000 0.893 38 L HN 0.319 nan 8.230 nan 0.000 0.432 39 L N -0.918 120.210 121.223 -0.159 0.000 2.017 39 L HA -0.222 4.118 4.340 -0.000 0.000 0.208 39 L C 2.692 179.424 176.870 -0.231 0.000 1.073 39 L CA 1.743 56.460 54.840 -0.205 0.000 0.745 39 L CB -1.492 40.399 42.059 -0.280 0.000 0.894 39 L HN 0.280 nan 8.230 nan 0.000 0.432 40 H N -1.081 117.918 119.070 -0.119 0.000 2.352 40 H HA -0.143 4.413 4.556 -0.000 0.000 0.299 40 H C 2.283 177.563 175.328 -0.081 0.000 1.097 40 H CA 1.788 57.773 56.048 -0.105 0.000 1.311 40 H CB -0.230 29.513 29.762 -0.031 0.000 1.377 40 H HN 0.329 nan 8.280 nan 0.000 0.504 41 M N 0.433 120.006 119.600 -0.045 0.000 2.086 41 M HA -0.209 4.271 4.480 -0.000 0.000 0.261 41 M C 2.581 178.454 176.300 -0.712 0.000 1.067 41 M CA 1.486 56.598 55.300 -0.313 0.000 1.116 41 M CB -0.350 31.959 32.600 -0.485 0.000 1.348 41 M HN 0.207 nan 8.290 nan 0.000 0.407 42 Q N -0.204 119.285 119.800 -0.519 0.000 2.112 42 Q HA -0.234 4.106 4.340 -0.000 0.000 0.206 42 Q C 2.145 178.045 176.000 -0.166 0.000 0.987 42 Q CA 2.199 57.789 55.803 -0.356 0.000 0.858 42 Q CB -0.127 28.556 28.738 -0.091 0.000 0.905 42 Q HN 0.461 nan 8.270 nan 0.000 0.420 43 S N -0.746 114.862 115.700 -0.153 0.000 2.368 43 S HA -0.134 4.336 4.470 -0.000 0.000 0.225 43 S C 1.586 176.122 174.600 -0.108 0.000 1.030 43 S CA 1.063 59.184 58.200 -0.130 0.000 0.999 43 S CB -0.373 62.705 63.200 -0.204 0.000 0.844 43 S HN 0.461 nan 8.310 nan 0.000 0.459 44 F N 1.280 121.205 119.950 -0.042 0.000 2.095 44 F HA -0.051 4.476 4.527 -0.000 0.000 0.298 44 F C 2.015 177.926 175.800 0.186 0.000 1.104 44 F CA 1.205 59.229 58.000 0.041 0.000 1.232 44 F CB -0.909 38.103 39.000 0.020 0.000 0.987 44 F HN 0.254 nan 8.300 nan 0.000 0.475 45 F N 0.428 120.537 119.950 0.266 0.000 2.161 45 F HA -0.177 4.350 4.527 -0.000 0.000 0.300 45 F C 2.279 178.157 175.800 0.130 0.000 1.089 45 F CA 1.080 59.192 58.000 0.186 0.000 1.282 45 F CB -1.544 37.550 39.000 0.157 0.000 1.010 45 F HN 0.144 nan 8.300 nan 0.000 0.485 46 E N -0.401 119.969 120.200 0.283 0.000 2.427 46 E HA -0.108 4.241 4.350 -0.000 0.000 0.196 46 E C 1.313 177.986 176.600 0.123 0.000 1.028 46 E CA 0.373 56.871 56.400 0.164 0.000 0.864 46 E CB -0.190 29.573 29.700 0.104 0.000 0.813 46 E HN 0.509 nan 8.360 nan 0.000 0.514 47 E N -0.485 119.800 120.200 0.141 0.000 2.463 47 E HA 0.074 4.424 4.350 -0.000 0.000 0.193 47 E C 0.838 177.531 176.600 0.156 0.000 1.041 47 E CA 0.179 56.653 56.400 0.124 0.000 0.879 47 E CB 0.712 30.483 29.700 0.119 0.000 0.997 47 E HN 0.334 nan 8.360 nan 0.000 0.478 48 G N 0.955 109.864 108.800 0.182 0.000 2.179 48 G HA2 -0.271 3.688 3.960 -0.000 0.000 0.260 48 G HA3 -0.271 3.688 3.960 -0.000 0.000 0.260 48 G C 0.356 175.377 174.900 0.201 0.000 0.977 48 G CA 0.199 45.397 45.100 0.163 0.000 0.641 48 G HN 0.176 nan 8.290 nan 0.000 0.533 49 V N 2.316 122.406 119.914 0.293 0.000 2.322 49 V HA 0.387 4.507 4.120 -0.000 0.000 0.258 49 V C 1.610 177.941 176.094 0.396 0.000 1.074 49 V CA -0.135 62.344 62.300 0.299 0.000 0.909 49 V CB 1.004 33.027 31.823 0.334 0.000 1.090 49 V HN 0.318 nan 8.190 nan 0.000 0.486 50 L N 3.794 125.202 121.223 0.309 0.000 2.509 50 L HA 0.266 4.605 4.340 -0.000 0.000 0.222 50 L C 0.661 177.800 176.870 0.449 0.000 1.123 50 L CA 0.898 55.907 54.840 0.282 0.000 0.856 50 L CB 0.023 42.125 42.059 0.072 0.000 0.985 50 L HN 0.546 nan 8.230 nan 0.000 0.456 51 F N 1.751 121.815 119.950 0.191 0.000 2.627 51 F HA 0.394 4.921 4.527 -0.000 0.000 0.344 51 F C -2.314 173.556 175.800 0.117 0.000 1.505 51 F CA -2.746 55.333 58.000 0.132 0.000 1.111 51 F CB 0.469 39.436 39.000 -0.055 0.000 1.585 51 F HN -0.176 nan 8.300 nan 0.000 0.582 52 P HA 0.170 nan 4.420 nan 0.000 0.271 52 P C 0.018 177.121 177.300 -0.329 0.000 1.233 52 P CA 0.082 62.963 63.100 -0.365 0.000 0.789 52 P CB 0.829 32.033 31.700 -0.827 0.000 0.951 53 T N -2.607 111.758 114.554 -0.315 0.000 2.902 53 T HA 0.322 4.672 4.350 -0.000 0.000 0.280 53 T C -1.930 172.645 174.700 -0.208 0.000 0.992 53 T CA -1.832 60.131 62.100 -0.228 0.000 1.015 53 T CB 0.511 69.293 68.868 -0.143 0.000 1.044 53 T HN 0.125 nan 8.240 nan 0.000 0.520 54 P HA 0.033 nan 4.420 nan 0.000 0.218 54 P C 1.597 178.838 177.300 -0.098 0.000 1.149 54 P CA 1.195 64.225 63.100 -0.118 0.000 0.817 54 P CB -0.259 31.392 31.700 -0.082 0.000 0.785 55 A N 0.045 122.814 122.820 -0.085 0.000 1.933 55 A HA -0.230 4.090 4.320 -0.000 0.000 0.218 55 A C 2.115 179.660 177.584 -0.065 0.000 1.175 55 A CA 1.645 53.643 52.037 -0.064 0.000 0.628 55 A CB -1.120 17.853 19.000 -0.046 0.000 0.814 55 A HN 0.183 nan 8.150 nan 0.000 0.444 56 E N -0.088 120.046 120.200 -0.109 0.000 2.072 56 E HA -0.129 4.221 4.350 -0.000 0.000 0.191 56 E C 1.934 178.546 176.600 0.020 0.000 0.985 56 E CA 1.159 57.510 56.400 -0.082 0.000 0.801 56 E CB -0.338 29.158 29.700 -0.340 0.000 0.750 56 E HN 0.634 nan 8.360 nan 0.000 0.452 57 L N 0.743 121.913 121.223 -0.088 0.000 2.042 57 L HA -0.212 4.128 4.340 -0.000 0.000 0.210 57 L C 2.533 179.342 176.870 -0.102 0.000 1.076 57 L CA 1.305 56.132 54.840 -0.022 0.000 0.749 57 L CB -0.505 41.506 42.059 -0.079 0.000 0.893 57 L HN 0.130 nan 8.230 nan 0.000 0.432 58 A N -0.034 122.732 122.820 -0.090 0.000 2.119 58 A HA -0.165 4.155 4.320 -0.000 0.000 0.217 58 A C 2.286 179.810 177.584 -0.100 0.000 1.153 58 A CA 1.211 53.190 52.037 -0.096 0.000 0.692 58 A CB -0.518 18.442 19.000 -0.067 0.000 0.799 58 A HN 0.613 nan 8.150 nan 0.000 0.458 59 E N 0.430 120.585 120.200 -0.076 0.000 2.150 59 E HA -0.189 4.161 4.350 -0.000 0.000 0.193 59 E C 1.436 177.984 176.600 -0.086 0.000 0.985 59 E CA 1.007 57.376 56.400 -0.051 0.000 0.814 59 E CB -0.231 29.468 29.700 -0.002 0.000 0.752 59 E HN 0.618 nan 8.360 nan 0.000 0.466 60 R N -0.009 120.385 120.500 -0.177 0.000 2.359 60 R HA 0.324 4.664 4.340 -0.000 0.000 0.231 60 R C 0.358 176.524 176.300 -0.223 0.000 0.913 60 R CA -0.063 55.911 56.100 -0.210 0.000 1.075 60 R CB 0.304 30.468 30.300 -0.227 0.000 1.087 60 R HN 0.231 nan 8.270 nan 0.000 0.515 61 M N -0.713 118.769 119.600 -0.196 0.000 2.777 61 M HA 0.213 4.693 4.480 -0.000 0.000 0.307 61 M C 1.168 177.437 176.300 -0.051 0.000 1.228 61 M CA -0.535 54.708 55.300 -0.096 0.000 0.871 61 M CB 1.757 34.297 32.600 -0.099 0.000 1.721 61 M HN -0.091 nan 8.290 nan 0.000 0.487 62 T N -1.931 112.608 114.554 -0.026 0.000 3.148 62 T HA 0.167 4.517 4.350 -0.000 0.000 0.253 62 T C 0.484 175.169 174.700 -0.026 0.000 1.134 62 T CA -0.151 61.935 62.100 -0.023 0.000 1.051 62 T CB -0.970 67.889 68.868 -0.015 0.000 0.959 62 T HN 0.555 nan 8.240 nan 0.000 0.525 63 V N 0.628 120.523 119.914 -0.032 0.000 2.837 63 V HA 0.754 4.874 4.120 -0.000 0.000 0.310 63 V C 0.439 176.512 176.094 -0.035 0.000 1.059 63 V CA -1.113 61.169 62.300 -0.031 0.000 1.004 63 V CB 1.198 33.003 31.823 -0.030 0.000 1.045 63 V HN 0.450 nan 8.190 nan 0.000 0.465 64 S N 2.625 118.308 115.700 -0.030 0.000 2.608 64 S HA 0.506 4.976 4.470 -0.000 0.000 0.261 64 S C 1.411 175.990 174.600 -0.035 0.000 1.314 64 S CA 0.014 58.197 58.200 -0.030 0.000 0.992 64 S CB 1.013 64.199 63.200 -0.023 0.000 0.935 64 S HN 1.827 nan 8.310 nan 0.000 0.564 65 A N 1.597 124.396 122.820 -0.035 0.000 1.940 65 A HA 0.090 4.410 4.320 -0.000 0.000 0.219 65 A C 2.399 179.962 177.584 -0.036 0.000 1.176 65 A CA 1.937 53.950 52.037 -0.039 0.000 0.631 65 A CB -1.699 17.281 19.000 -0.034 0.000 0.814 65 A HN 1.349 nan 8.150 nan 0.000 0.446 66 A N -0.309 122.495 122.820 -0.027 0.000 1.898 66 A HA -0.139 4.181 4.320 -0.000 0.000 0.216 66 A C 1.921 179.491 177.584 -0.023 0.000 1.181 66 A CA 1.592 53.615 52.037 -0.022 0.000 0.620 66 A CB -0.477 18.513 19.000 -0.016 0.000 0.819 66 A HN 0.639 nan 8.150 nan 0.000 0.442 67 E N -1.008 119.177 120.200 -0.025 0.000 2.047 67 E HA -0.189 4.161 4.350 -0.000 0.000 0.191 67 E C 2.102 178.683 176.600 -0.032 0.000 0.987 67 E CA 1.121 57.506 56.400 -0.025 0.000 0.799 67 E CB -0.437 29.249 29.700 -0.024 0.000 0.752 67 E HN 0.671 nan 8.360 nan 0.000 0.449 68 C N 0.831 120.106 119.300 -0.041 0.000 2.413 68 C HA -0.184 4.276 4.460 -0.000 0.000 0.276 68 C C 2.758 177.713 174.990 -0.058 0.000 1.236 68 C CA 1.290 60.275 59.018 -0.055 0.000 1.735 68 C CB -0.633 27.067 27.740 -0.066 0.000 2.031 68 C HN 0.452 nan 8.230 nan 0.000 0.474 69 M N 1.099 120.670 119.600 -0.048 0.000 2.159 69 M HA -0.092 4.388 4.480 -0.000 0.000 0.263 69 M C 1.855 178.140 176.300 -0.025 0.000 1.063 69 M CA 2.318 57.596 55.300 -0.038 0.000 1.110 69 M CB -0.819 31.766 32.600 -0.025 0.000 1.374 69 M HN 0.476 nan 8.290 nan 0.000 0.411 70 E N -0.150 120.036 120.200 -0.022 0.000 2.058 70 E HA -0.203 4.147 4.350 -0.000 0.000 0.194 70 E C 1.843 178.431 176.600 -0.019 0.000 0.997 70 E CA 2.215 58.605 56.400 -0.015 0.000 0.801 70 E CB -0.236 29.455 29.700 -0.015 0.000 0.746 70 E HN 0.643 nan 8.360 nan 0.000 0.450 71 M N -0.749 118.832 119.600 -0.031 0.000 2.132 71 M HA -0.143 4.337 4.480 -0.000 0.000 0.263 71 M C 2.180 178.451 176.300 -0.049 0.000 1.065 71 M CA 1.050 56.328 55.300 -0.038 0.000 1.122 71 M CB -0.138 32.435 32.600 -0.046 0.000 1.365 71 M HN 0.038 nan 8.290 nan 0.000 0.411 72 V N 0.227 120.101 119.914 -0.067 0.000 2.295 72 V HA -0.272 3.848 4.120 -0.000 0.000 0.246 72 V C 2.390 178.474 176.094 -0.016 0.000 1.049 72 V CA 2.000 64.248 62.300 -0.087 0.000 1.024 72 V CB -0.874 30.876 31.823 -0.122 0.000 0.648 72 V HN 0.450 nan 8.190 nan 0.000 0.447 73 R N 0.194 120.697 120.500 0.004 0.000 2.112 73 R HA -0.281 4.059 4.340 -0.000 0.000 0.242 73 R C 2.516 178.827 176.300 0.018 0.000 1.137 73 R CA 2.503 58.617 56.100 0.024 0.000 0.944 73 R CB -0.335 29.976 30.300 0.018 0.000 0.857 73 R HN 0.440 nan 8.270 nan 0.000 0.435 74 R N 0.254 120.756 120.500 0.003 0.000 2.096 74 R HA -0.070 4.270 4.340 -0.000 0.000 0.235 74 R C 2.203 178.505 176.300 0.003 0.000 1.127 74 R CA 1.337 57.438 56.100 0.003 0.000 0.968 74 R CB -0.258 30.040 30.300 -0.004 0.000 0.861 74 R HN 0.289 nan 8.270 nan 0.000 0.440 75 L N 0.150 121.370 121.223 -0.006 0.000 2.056 75 L HA -0.158 4.182 4.340 -0.000 0.000 0.207 75 L C 2.290 179.174 176.870 0.024 0.000 1.078 75 L CA 1.071 55.908 54.840 -0.005 0.000 0.749 75 L CB -0.400 41.638 42.059 -0.034 0.000 0.901 75 L HN 0.248 nan 8.230 nan 0.000 0.433 76 L N -0.241 121.010 121.223 0.046 0.000 2.012 76 L HA -0.266 4.074 4.340 -0.000 0.000 0.210 76 L C 2.916 179.818 176.870 0.054 0.000 1.073 76 L CA 1.785 56.672 54.840 0.078 0.000 0.748 76 L CB -0.694 41.429 42.059 0.106 0.000 0.891 76 L HN 0.453 nan 8.230 nan 0.000 0.431 77 Q N 0.719 120.542 119.800 0.038 0.000 2.079 77 Q HA -0.239 4.101 4.340 -0.000 0.000 0.200 77 Q C 1.848 177.860 176.000 0.020 0.000 0.974 77 Q CA 1.501 57.320 55.803 0.027 0.000 0.840 77 Q CB -0.281 28.470 28.738 0.022 0.000 0.898 77 Q HN 0.407 nan 8.270 nan 0.000 0.430 78 K N 0.321 120.730 120.400 0.015 0.000 2.515 78 K HA 0.021 4.341 4.320 -0.000 0.000 0.196 78 K C 0.920 177.527 176.600 0.011 0.000 1.038 78 K CA 0.576 56.868 56.287 0.009 0.000 0.967 78 K CB -0.207 32.294 32.500 0.003 0.000 0.780 78 K HN 0.558 nan 8.250 nan 0.000 0.483 79 G N 1.076 109.889 108.800 0.022 0.000 2.198 79 G HA2 -0.259 3.700 3.960 -0.000 0.000 0.257 79 G HA3 -0.259 3.700 3.960 -0.000 0.000 0.257 79 G C 0.668 175.583 174.900 0.026 0.000 1.042 79 G CA 0.293 45.410 45.100 0.028 0.000 0.791 79 G HN 0.095 nan 8.290 nan 0.000 0.502 80 M N -0.683 118.930 119.600 0.021 0.000 2.388 80 M HA 0.305 4.784 4.480 -0.000 0.000 0.265 80 M C 1.565 177.892 176.300 0.046 0.000 1.088 80 M CA 1.223 56.529 55.300 0.010 0.000 1.134 80 M CB -0.582 32.007 32.600 -0.018 0.000 1.384 80 M HN 0.728 nan 8.290 nan 0.000 0.447 81 I N -2.919 117.698 120.570 0.077 0.000 3.074 81 I HA 0.877 5.046 4.170 -0.000 0.000 0.310 81 I C -1.142 175.083 176.117 0.179 0.000 1.153 81 I CA -1.182 60.206 61.300 0.146 0.000 0.993 81 I CB 2.199 40.282 38.000 0.138 0.000 1.237 81 I HN -0.125 nan 8.210 nan 0.000 0.443 82 A N 3.897 126.855 122.820 0.230 0.000 2.515 82 A HA 0.850 5.170 4.320 -0.000 0.000 0.296 82 A C -1.045 176.677 177.584 0.231 0.000 1.094 82 A CA -0.739 51.413 52.037 0.191 0.000 0.718 82 A CB 1.523 20.596 19.000 0.121 0.000 1.307 82 A HN 0.701 nan 8.150 nan 0.000 0.408 83 I N 1.285 121.944 120.570 0.148 0.000 2.331 83 I HA 0.346 4.516 4.170 -0.000 0.000 0.292 83 I C -0.136 175.972 176.117 -0.014 0.000 0.998 83 I CA -0.028 61.297 61.300 0.042 0.000 1.267 83 I CB 1.389 39.397 38.000 0.015 0.000 1.386 83 I HN 0.620 nan 8.210 nan 0.000 0.476 84 E N 5.282 125.447 120.200 -0.059 0.000 2.222 84 E HA 0.790 5.140 4.350 -0.000 0.000 0.267 84 E C -0.331 176.188 176.600 -0.134 0.000 0.884 84 E CA -0.449 55.908 56.400 -0.071 0.000 0.764 84 E CB 2.220 31.896 29.700 -0.040 0.000 1.169 84 E HN 0.710 nan 8.360 nan 0.000 0.413 96 K N 1.549 121.706 120.400 -0.406 0.000 2.568 96 K HA 0.410 4.730 4.320 -0.000 0.000 0.273 96 K C -1.520 175.074 176.600 -0.009 0.000 0.951 96 K CA -0.889 55.323 56.287 -0.126 0.000 0.854 96 K CB 0.890 33.312 32.500 -0.131 0.000 1.424 96 K HN 0.106 nan 8.250 nan 0.000 0.427 97 Y N 0.726 121.203 120.300 0.295 0.000 2.346 97 Y HA 0.375 4.925 4.550 -0.000 0.000 0.330 97 Y C 0.822 176.782 175.900 0.100 0.000 1.178 97 Y CA 0.336 58.602 58.100 0.277 0.000 1.331 97 Y CB 1.868 40.595 38.460 0.445 0.000 1.253 97 Y HN 0.728 nan 8.280 nan 0.000 0.529 98 T N 2.345 117.092 114.554 0.322 0.000 2.906 98 T HA 0.427 4.777 4.350 -0.000 0.000 0.295 98 T C -0.065 174.813 174.700 0.297 0.000 1.061 98 T CA -0.605 61.631 62.100 0.228 0.000 1.000 98 T CB 0.844 69.779 68.868 0.113 0.000 1.103 98 T HN 0.513 nan 8.240 nan 0.000 0.486 99 L N 2.756 124.177 121.223 0.329 0.000 2.640 99 L HA 0.348 4.688 4.340 -0.000 0.000 0.230 99 L C 2.255 179.348 176.870 0.371 0.000 1.123 99 L CA 0.341 55.381 54.840 0.333 0.000 0.900 99 L CB -0.171 42.127 42.059 0.399 0.000 1.146 99 L HN 0.659 nan 8.230 nan 0.000 0.484 100 E N 0.544 120.939 120.200 0.325 0.000 2.113 100 E HA -0.257 4.093 4.350 -0.000 0.000 0.210 100 E C -0.429 176.315 176.600 0.241 0.000 1.040 100 E CA 2.007 58.580 56.400 0.287 0.000 0.847 100 E CB -1.710 28.089 29.700 0.164 0.000 0.755 100 E HN 0.352 nan 8.360 nan 0.000 0.459 101 P HA -0.148 nan 4.420 nan 0.000 0.216 101 P C 1.780 179.121 177.300 0.068 0.000 1.150 101 P CA 0.855 64.017 63.100 0.104 0.000 0.843 101 P CB -0.167 31.583 31.700 0.083 0.000 0.787 102 L N -1.545 119.697 121.223 0.032 0.000 2.046 102 L HA -0.057 4.283 4.340 -0.000 0.000 0.208 102 L C 2.098 178.842 176.870 -0.209 0.000 1.077 102 L CA 1.640 56.403 54.840 -0.128 0.000 0.747 102 L CB -1.560 40.364 42.059 -0.225 0.000 0.896 102 L HN -0.076 nan 8.230 nan 0.000 0.432 103 W N 0.382 121.720 121.300 0.062 0.000 2.363 103 W HA -0.127 4.533 4.660 0.000 0.000 0.296 103 W C 2.561 179.115 176.519 0.058 0.000 1.212 103 W CA 1.360 58.740 57.345 0.059 0.000 1.260 103 W CB -0.107 29.387 29.460 0.056 0.000 1.131 103 W HN 0.215 nan 8.180 nan 0.000 0.530 104 E N 0.305 120.645 120.200 0.233 0.000 2.072 104 E HA -0.191 4.159 4.350 -0.000 0.000 0.191 104 E C 1.972 178.651 176.600 0.132 0.000 0.985 104 E CA 1.115 57.611 56.400 0.160 0.000 0.801 104 E CB -0.214 29.552 29.700 0.109 0.000 0.750 104 E HN 0.295 nan 8.360 nan 0.000 0.452 105 K N 0.506 120.953 120.400 0.079 0.000 2.057 105 K HA -0.161 4.159 4.320 -0.000 0.000 0.207 105 K C 2.198 178.854 176.600 0.093 0.000 1.049 105 K CA 0.780 57.108 56.287 0.068 0.000 0.931 105 K CB -0.137 32.367 32.500 0.005 0.000 0.714 105 K HN 0.029 nan 8.250 nan 0.000 0.440 106 L N 0.718 121.951 121.223 0.017 0.000 2.109 106 L HA -0.105 4.235 4.340 -0.000 0.000 0.207 106 L C 1.907 178.857 176.870 0.133 0.000 1.086 106 L CA 1.343 56.183 54.840 0.000 0.000 0.760 106 L CB -0.147 41.793 42.059 -0.199 0.000 0.910 106 L HN -0.117 nan 8.230 nan 0.000 0.437 107 V N -0.727 119.303 119.914 0.193 0.000 2.427 107 V HA -0.299 3.820 4.120 -0.000 0.000 0.248 107 V C 2.488 178.697 176.094 0.191 0.000 1.051 107 V CA 1.939 64.356 62.300 0.196 0.000 1.048 107 V CB -0.787 31.143 31.823 0.178 0.000 0.666 107 V HN 0.677 nan 8.190 nan 0.000 0.456 108 H N -0.700 118.434 119.070 0.107 0.000 2.389 108 H HA -0.196 4.359 4.556 -0.000 0.000 0.299 108 H C 2.313 177.722 175.328 0.135 0.000 1.081 108 H CA 2.221 58.331 56.048 0.103 0.000 1.345 108 H CB -0.075 29.727 29.762 0.068 0.000 1.393 108 H HN 0.623 nan 8.280 nan 0.000 0.520 109 H N -0.137 119.006 119.070 0.121 0.000 2.293 109 H HA -0.094 4.462 4.556 -0.000 0.000 0.300 109 H C 2.185 177.493 175.328 -0.033 0.000 1.082 109 H CA 2.084 58.151 56.048 0.030 0.000 1.308 109 H CB -0.289 29.470 29.762 -0.004 0.000 1.375 109 H HN 0.337 nan 8.280 nan 0.000 0.495 110 L N -0.860 120.394 121.223 0.051 0.000 2.079 110 L HA -0.244 4.095 4.340 -0.000 0.000 0.210 110 L C 2.167 179.009 176.870 -0.046 0.000 1.081 110 L CA 1.444 56.264 54.840 -0.033 0.000 0.752 110 L CB -0.596 41.482 42.059 0.032 0.000 0.896 110 L HN 0.343 nan 8.230 nan 0.000 0.433 111 Y N 0.673 120.896 120.300 -0.128 0.000 2.181 111 Y HA -0.260 4.290 4.550 -0.000 0.000 0.288 111 Y C 2.801 178.589 175.900 -0.187 0.000 1.146 111 Y CA 2.000 60.014 58.100 -0.142 0.000 1.164 111 Y CB -0.470 37.895 38.460 -0.157 0.000 0.982 111 Y HN 0.091 nan 8.280 nan 0.000 0.515 112 T N -0.542 113.912 114.554 -0.167 0.000 2.737 112 T HA -0.242 4.108 4.350 -0.000 0.000 0.265 112 T C 1.819 176.375 174.700 -0.239 0.000 1.038 112 T CA 1.617 63.587 62.100 -0.217 0.000 1.144 112 T CB -0.290 68.440 68.868 -0.229 0.000 0.866 112 T HN 0.328 nan 8.240 nan 0.000 0.434 113 Q N 0.386 120.002 119.800 -0.307 0.000 2.135 113 Q HA -0.106 4.234 4.340 -0.000 0.000 0.204 113 Q C 2.441 178.338 176.000 -0.170 0.000 0.981 113 Q CA 1.576 57.240 55.803 -0.231 0.000 0.856 113 Q CB -0.303 28.297 28.738 -0.230 0.000 0.902 113 Q HN 0.566 nan 8.270 nan 0.000 0.425 114 A N 0.281 122.974 122.820 -0.211 0.000 1.877 114 A HA -0.131 4.189 4.320 -0.000 0.000 0.216 114 A C 2.230 179.688 177.584 -0.210 0.000 1.186 114 A CA 1.670 53.578 52.037 -0.214 0.000 0.620 114 A CB -1.015 17.795 19.000 -0.317 0.000 0.822 114 A HN 0.503 nan 8.150 nan 0.000 0.443 115 A N -0.850 121.818 122.820 -0.253 0.000 1.930 115 A HA -0.172 4.148 4.320 -0.000 0.000 0.217 115 A C 2.074 179.584 177.584 -0.122 0.000 1.175 115 A CA 1.547 53.468 52.037 -0.193 0.000 0.627 115 A CB -0.473 18.409 19.000 -0.196 0.000 0.815 115 A HN 0.663 nan 8.150 nan 0.000 0.443 116 Q N -0.959 118.773 119.800 -0.114 0.000 2.378 116 Q HA -0.045 4.295 4.340 -0.000 0.000 0.205 116 Q C 1.239 177.200 176.000 -0.066 0.000 0.954 116 Q CA 0.864 56.619 55.803 -0.079 0.000 0.901 116 Q CB 0.049 28.740 28.738 -0.079 0.000 0.981 116 Q HN 0.750 nan 8.270 nan 0.000 0.483 117 Q N -0.532 119.223 119.800 -0.075 0.000 2.246 117 Q HA 0.147 4.487 4.340 -0.000 0.000 0.202 117 Q C 0.390 176.356 176.000 -0.056 0.000 0.883 117 Q CA 0.161 55.930 55.803 -0.056 0.000 0.952 117 Q CB 0.842 29.551 28.738 -0.048 0.000 1.078 117 Q HN 0.448 nan 8.270 nan 0.000 0.493 118 G N 1.584 110.344 108.800 -0.067 0.000 2.283 118 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.280 118 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.280 118 G C 0.415 175.276 174.900 -0.065 0.000 1.029 118 G CA 0.705 45.769 45.100 -0.061 0.000 0.840 118 G HN 0.407 nan 8.290 nan 0.000 0.505 119 E N -1.057 119.091 120.200 -0.087 0.000 2.479 119 E HA 0.338 4.688 4.350 -0.000 0.000 0.193 119 E C 2.456 179.000 176.600 -0.092 0.000 1.049 119 E CA -0.010 56.342 56.400 -0.079 0.000 0.870 119 E CB 0.023 29.675 29.700 -0.080 0.000 0.944 119 E HN 0.609 nan 8.360 nan 0.000 0.492 120 L N -0.966 120.188 121.223 -0.114 0.000 2.509 120 L HA 0.307 4.646 4.340 -0.000 0.000 0.222 120 L C 1.034 177.869 176.870 -0.059 0.000 1.123 120 L CA 0.315 55.090 54.840 -0.109 0.000 0.856 120 L CB 0.312 42.272 42.059 -0.165 0.000 0.985 120 L HN 0.111 nan 8.230 nan 0.000 0.456 121 G N 0.000 108.772 108.800 -0.047 0.000 5.446 121 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 121 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 121 G CA 0.000 nan 45.100 nan 0.000 0.502 121 G HN 0.000 nan 8.290 nan 0.000 0.925