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 3mrz_1_T DATA FIRST_RESID 3 DATA SEQUENCE TAYDVILAPV LSEKAYAGFA EGKYTFWVHP KATKTEIKNA VETAFKVKVV DATA SEQUENCE KVNTLHVRGK KKRLGRYLGK RPDRKKAIVQ VAPGQKIEAL EG 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.669 174.700 -0.052 0.000 1.109 3 T CA 0.000 62.097 62.100 -0.005 0.000 1.349 3 T CB 0.000 68.855 68.868 -0.021 0.000 0.612 4 A N 1.679 124.449 122.820 -0.083 0.000 2.590 4 A HA 0.297 4.616 4.320 -0.000 0.000 0.153 4 A C 0.667 178.094 177.584 -0.262 0.000 1.705 4 A CA -0.265 51.654 52.037 -0.196 0.000 1.228 4 A CB -0.489 18.336 19.000 -0.291 0.000 1.463 4 A HN 0.768 nan 8.150 nan 0.000 0.425 5 Y N 1.457 121.723 120.300 -0.058 0.000 2.544 5 Y HA 0.025 4.574 4.550 -0.000 0.000 0.286 5 Y C 1.503 177.374 175.900 -0.049 0.000 1.141 5 Y CA 0.872 58.927 58.100 -0.074 0.000 1.299 5 Y CB 0.232 38.636 38.460 -0.093 0.000 1.030 5 Y HN 0.264 nan 8.280 nan 0.000 0.543 6 D N -0.511 119.934 120.400 0.075 0.000 2.269 6 D HA -0.102 4.538 4.640 -0.000 0.000 0.208 6 D C 2.168 178.479 176.300 0.019 0.000 0.963 6 D CA 0.762 54.779 54.000 0.029 0.000 0.864 6 D CB 0.052 40.837 40.800 -0.025 0.000 0.936 6 D HN 0.211 nan 8.370 nan 0.000 0.505 7 V N 1.186 121.110 119.914 0.017 0.000 2.283 7 V HA -0.148 3.972 4.120 -0.000 0.000 0.243 7 V C 1.035 177.197 176.094 0.114 0.000 1.039 7 V CA 0.769 63.110 62.300 0.068 0.000 1.016 7 V CB -0.144 31.710 31.823 0.051 0.000 0.650 7 V HN 0.052 nan 8.190 nan 0.000 0.449 8 I N 0.467 121.078 120.570 0.069 0.000 2.517 8 I HA 0.047 4.216 4.170 -0.000 0.000 0.285 8 I C 0.956 177.117 176.117 0.072 0.000 1.106 8 I CA 0.743 62.063 61.300 0.034 0.000 1.402 8 I CB 0.433 38.381 38.000 -0.087 0.000 1.399 8 I HN 0.059 nan 8.210 nan 0.000 0.535 9 L N 5.292 126.598 121.223 0.140 0.000 2.187 9 L HA 0.530 4.870 4.340 -0.000 0.000 0.197 9 L C 0.858 177.832 176.870 0.174 0.000 1.090 9 L CA 0.379 55.324 54.840 0.175 0.000 0.781 9 L CB -0.201 42.007 42.059 0.248 0.000 0.956 9 L HN 0.761 nan 8.230 nan 0.000 0.463 10 A N -1.315 121.656 122.820 0.252 0.000 2.590 10 A HA 0.578 4.898 4.320 -0.000 0.000 0.294 10 A C -2.801 174.966 177.584 0.304 0.000 1.046 10 A CA -0.816 51.375 52.037 0.258 0.000 0.684 10 A CB 0.580 19.762 19.000 0.303 0.000 1.279 10 A HN -0.153 nan 8.150 nan 0.000 0.415 11 P HA 0.263 nan 4.420 nan 0.000 0.271 11 P C 0.008 177.404 177.300 0.161 0.000 1.226 11 P CA 0.064 63.349 63.100 0.308 0.000 0.765 11 P CB 0.991 32.877 31.700 0.309 0.000 0.835 12 V N 6.065 125.921 119.914 -0.096 0.000 2.572 12 V HA 0.091 4.211 4.120 -0.000 0.000 0.291 12 V C -0.250 175.801 176.094 -0.072 0.000 1.039 12 V CA 0.048 62.160 62.300 -0.312 0.000 1.055 12 V CB -0.462 30.916 31.823 -0.742 0.000 0.969 12 V HN 0.290 nan 8.190 nan 0.000 0.482 13 L N 7.421 128.645 121.223 0.003 0.000 2.417 13 L HA 0.535 4.875 4.340 -0.000 0.000 0.258 13 L C 0.073 176.749 176.870 -0.323 0.000 1.088 13 L CA 0.224 55.057 54.840 -0.012 0.000 0.975 13 L CB 0.727 42.917 42.059 0.218 0.000 1.341 13 L HN 0.733 nan 8.230 nan 0.000 0.431 14 S N 0.207 115.423 115.700 -0.808 0.000 2.541 14 S HA 0.344 4.814 4.470 -0.000 0.000 0.271 14 S C 0.546 174.573 174.600 -0.956 0.000 1.133 14 S CA -0.546 57.253 58.200 -0.668 0.000 0.876 14 S CB 1.786 64.776 63.200 -0.351 0.000 1.105 14 S HN 0.578 nan 8.310 nan 0.000 0.470 15 E N 2.146 122.058 120.200 -0.481 0.000 2.209 15 E HA -0.104 4.246 4.350 -0.000 0.000 0.196 15 E C 1.550 178.019 176.600 -0.219 0.000 0.993 15 E CA 1.252 57.528 56.400 -0.207 0.000 0.819 15 E CB -0.031 29.643 29.700 -0.043 0.000 0.745 15 E HN 0.621 nan 8.360 nan 0.000 0.477 16 K N 0.098 120.339 120.400 -0.265 0.000 2.103 16 K HA -0.001 4.319 4.320 -0.000 0.000 0.204 16 K C 2.007 178.407 176.600 -0.333 0.000 1.052 16 K CA 1.047 57.191 56.287 -0.238 0.000 0.945 16 K CB -0.064 32.318 32.500 -0.198 0.000 0.722 16 K HN 0.167 nan 8.250 nan 0.000 0.443 17 A N 0.151 122.692 122.820 -0.466 0.000 1.929 17 A HA -0.117 4.203 4.320 -0.000 0.000 0.216 17 A C 1.768 178.878 177.584 -0.790 0.000 1.176 17 A CA 0.985 52.670 52.037 -0.586 0.000 0.628 17 A CB -0.627 18.036 19.000 -0.561 0.000 0.816 17 A HN 0.311 nan 8.150 nan 0.000 0.444 18 Y N -0.072 119.892 120.300 -0.560 0.000 2.200 18 Y HA -0.032 4.518 4.550 -0.000 0.000 0.290 18 Y C 2.935 178.617 175.900 -0.364 0.000 1.137 18 Y CA 0.166 57.972 58.100 -0.488 0.000 1.163 18 Y CB -1.323 37.108 38.460 -0.049 0.000 0.988 18 Y HN 0.312 nan 8.280 nan 0.000 0.518 19 A N 0.250 123.009 122.820 -0.101 0.000 2.024 19 A HA -0.123 4.196 4.320 -0.000 0.000 0.220 19 A C 2.619 180.109 177.584 -0.158 0.000 1.164 19 A CA 1.694 53.679 52.037 -0.086 0.000 0.643 19 A CB -1.389 17.559 19.000 -0.087 0.000 0.806 19 A HN 0.472 nan 8.150 nan 0.000 0.451 20 G N -1.308 107.302 108.800 -0.318 0.000 2.422 20 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.218 20 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.218 20 G C 1.382 176.120 174.900 -0.270 0.000 1.140 20 G CA 0.833 45.730 45.100 -0.337 0.000 0.775 20 G HN 0.560 nan 8.290 nan 0.000 0.545 21 F N 1.527 121.413 119.950 -0.107 0.000 2.171 21 F HA -0.038 4.489 4.527 -0.000 0.000 0.300 21 F C 3.119 178.861 175.800 -0.095 0.000 1.090 21 F CA 0.357 58.301 58.000 -0.093 0.000 1.293 21 F CB -0.022 39.036 39.000 0.097 0.000 1.013 21 F HN 0.236 nan 8.300 nan 0.000 0.486 22 A N -0.522 122.361 122.820 0.105 0.000 1.940 22 A HA -0.185 4.135 4.320 -0.000 0.000 0.219 22 A C 1.237 178.810 177.584 -0.018 0.000 1.176 22 A CA 1.408 53.471 52.037 0.042 0.000 0.631 22 A CB -0.516 18.496 19.000 0.020 0.000 0.814 22 A HN 0.326 nan 8.150 nan 0.000 0.446 23 E N -1.337 118.817 120.200 -0.076 0.000 2.561 23 E HA 0.516 4.866 4.350 -0.000 0.000 0.254 23 E C 0.793 177.272 176.600 -0.202 0.000 1.213 23 E CA 0.080 56.410 56.400 -0.115 0.000 0.995 23 E CB 0.569 30.193 29.700 -0.126 0.000 1.233 23 E HN 0.060 nan 8.360 nan 0.000 0.556 24 G N 1.149 109.828 108.800 -0.202 0.000 3.574 24 G HA2 0.141 4.101 3.960 -0.000 0.000 0.262 24 G HA3 0.141 4.101 3.960 -0.000 0.000 0.262 24 G C -0.552 174.119 174.900 -0.380 0.000 1.231 24 G CA -0.054 44.881 45.100 -0.274 0.000 1.608 24 G HN 0.155 nan 8.290 nan 0.000 0.628 25 K N 1.092 121.186 120.400 -0.511 0.000 2.626 25 K HA 0.253 4.572 4.320 -0.000 0.000 0.223 25 K C -1.271 175.047 176.600 -0.470 0.000 0.992 25 K CA -0.544 55.494 56.287 -0.415 0.000 1.024 25 K CB 1.214 33.544 32.500 -0.284 0.000 1.225 25 K HN 0.308 nan 8.250 nan 0.000 0.498 26 Y N 0.542 120.780 120.300 -0.103 0.000 2.308 26 Y HA 0.318 4.868 4.550 -0.000 0.000 0.329 26 Y C 1.001 176.571 175.900 -0.550 0.000 1.111 26 Y CA -0.388 57.647 58.100 -0.108 0.000 1.179 26 Y CB 1.744 40.184 38.460 -0.034 0.000 1.201 26 Y HN 0.286 nan 8.280 nan 0.000 0.483 27 T N 3.965 118.222 114.554 -0.494 0.000 2.906 27 T HA 0.806 5.156 4.350 -0.000 0.000 0.295 27 T C -1.474 172.769 174.700 -0.762 0.000 1.061 27 T CA -0.569 61.054 62.100 -0.795 0.000 1.000 27 T CB 0.672 69.237 68.868 -0.505 0.000 1.103 27 T HN 0.488 nan 8.240 nan 0.000 0.486 28 F N -0.769 119.057 119.950 -0.206 0.000 2.807 28 F HA 0.617 5.143 4.527 -0.000 0.000 0.316 28 F C -1.486 174.167 175.800 -0.245 0.000 1.162 28 F CA -2.543 55.295 58.000 -0.270 0.000 0.910 28 F CB 0.186 39.161 39.000 -0.043 0.000 1.314 28 F HN 0.638 nan 8.300 nan 0.000 0.454 29 W N 0.787 122.285 121.300 0.331 0.000 2.150 29 W HA 0.624 5.284 4.660 -0.000 0.000 0.341 29 W C -0.522 176.118 176.519 0.201 0.000 1.276 29 W CA -0.440 57.024 57.345 0.198 0.000 1.238 29 W CB 0.837 30.377 29.460 0.135 0.000 1.128 29 W HN 0.366 nan 8.180 nan 0.000 0.581 30 V N 0.193 120.379 119.914 0.454 0.000 3.147 30 V HA 0.091 4.211 4.120 -0.000 0.000 0.306 30 V C -0.675 175.566 176.094 0.245 0.000 1.209 30 V CA -1.280 61.201 62.300 0.302 0.000 1.023 30 V CB 1.734 33.708 31.823 0.252 0.000 1.059 30 V HN 0.474 nan 8.190 nan 0.000 0.435 31 H N 4.263 123.409 119.070 0.126 0.000 3.034 31 H HA 0.143 4.699 4.556 -0.000 0.000 0.324 31 H C -1.888 173.496 175.328 0.093 0.000 1.015 31 H CA -0.401 55.703 56.048 0.094 0.000 1.429 31 H CB 1.310 31.116 29.762 0.073 0.000 1.429 31 H HN 0.307 nan 8.280 nan 0.000 0.585 32 P HA -0.193 nan 4.420 nan 0.000 0.214 32 P C -0.505 176.730 177.300 -0.109 0.000 1.169 32 P CA 1.943 64.917 63.100 -0.210 0.000 0.908 32 P CB 0.194 31.737 31.700 -0.262 0.000 0.791 33 K N 0.165 120.436 120.400 -0.216 0.000 2.219 33 K HA 0.544 4.863 4.320 -0.000 0.000 0.280 33 K C -0.506 176.207 176.600 0.188 0.000 1.104 33 K CA -0.256 56.062 56.287 0.051 0.000 0.925 33 K CB 0.402 32.959 32.500 0.095 0.000 1.261 33 K HN 0.015 nan 8.250 nan 0.000 0.445 34 A N 2.451 125.349 122.820 0.130 0.000 2.509 34 A HA 0.231 4.551 4.320 -0.000 0.000 0.282 34 A C -0.395 177.241 177.584 0.086 0.000 1.054 34 A CA -0.855 51.263 52.037 0.136 0.000 0.820 34 A CB 0.795 19.896 19.000 0.168 0.000 1.333 34 A HN 0.458 nan 8.150 nan 0.000 0.409 35 T N 2.479 117.078 114.554 0.075 0.000 2.928 35 T HA 0.089 4.439 4.350 -0.000 0.000 0.305 35 T C 1.480 176.210 174.700 0.051 0.000 1.035 35 T CA 0.265 62.398 62.100 0.056 0.000 1.145 35 T CB 0.764 69.661 68.868 0.048 0.000 0.963 35 T HN 0.650 nan 8.240 nan 0.000 0.545 36 K N 1.612 122.036 120.400 0.040 0.000 2.160 36 K HA -0.145 4.175 4.320 -0.000 0.000 0.206 36 K C 2.417 179.041 176.600 0.041 0.000 1.047 36 K CA 1.486 57.794 56.287 0.037 0.000 0.930 36 K CB -0.212 32.301 32.500 0.022 0.000 0.720 36 K HN 0.522 nan 8.250 nan 0.000 0.450 37 T N 1.198 115.774 114.554 0.036 0.000 2.777 37 T HA -0.156 4.194 4.350 -0.000 0.000 0.266 37 T C 1.760 176.482 174.700 0.037 0.000 1.040 37 T CA 1.642 63.761 62.100 0.033 0.000 1.141 37 T CB -0.130 68.754 68.868 0.027 0.000 0.868 37 T HN 0.531 nan 8.240 nan 0.000 0.444 38 E N 0.972 121.196 120.200 0.040 0.000 2.208 38 E HA -0.095 4.255 4.350 -0.000 0.000 0.193 38 E C 1.939 178.568 176.600 0.050 0.000 0.988 38 E CA 0.734 57.157 56.400 0.038 0.000 0.828 38 E CB -0.280 29.444 29.700 0.040 0.000 0.763 38 E HN 0.317 nan 8.360 nan 0.000 0.478 39 I N 2.024 122.636 120.570 0.069 0.000 2.142 39 I HA -0.243 3.927 4.170 -0.000 0.000 0.240 39 I C 2.592 178.769 176.117 0.100 0.000 1.078 39 I CA 1.591 62.950 61.300 0.099 0.000 1.343 39 I CB -1.314 36.753 38.000 0.112 0.000 1.046 39 I HN 0.174 nan 8.210 nan 0.000 0.405 40 K N 1.989 122.437 120.400 0.079 0.000 2.032 40 K HA -0.252 4.068 4.320 -0.000 0.000 0.218 40 K C 1.714 178.355 176.600 0.069 0.000 1.054 40 K CA 2.502 58.833 56.287 0.074 0.000 0.941 40 K CB -0.497 32.033 32.500 0.050 0.000 0.720 40 K HN 0.441 nan 8.250 nan 0.000 0.449 41 N N -0.454 118.273 118.700 0.045 0.000 2.244 41 N HA -0.123 4.616 4.740 -0.000 0.000 0.183 41 N C 1.721 177.235 175.510 0.007 0.000 1.016 41 N CA 0.664 53.728 53.050 0.023 0.000 0.866 41 N CB -0.165 38.327 38.487 0.008 0.000 0.980 41 N HN 0.382 nan 8.380 nan 0.000 0.430 42 A N 1.029 123.858 122.820 0.016 0.000 1.841 42 A HA -0.074 4.246 4.320 -0.000 0.000 0.214 42 A C 2.342 179.938 177.584 0.021 0.000 1.195 42 A CA 1.046 53.070 52.037 -0.021 0.000 0.611 42 A CB -0.973 18.029 19.000 0.004 0.000 0.835 42 A HN 0.172 nan 8.150 nan 0.000 0.443 43 V N 0.266 120.266 119.914 0.144 0.000 2.626 43 V HA -0.201 3.919 4.120 -0.000 0.000 0.252 43 V C 2.268 178.548 176.094 0.310 0.000 1.067 43 V CA 2.659 65.152 62.300 0.321 0.000 1.081 43 V CB -0.415 31.633 31.823 0.375 0.000 0.686 43 V HN 0.770 nan 8.190 nan 0.000 0.468 44 E N 0.247 120.546 120.200 0.165 0.000 2.051 44 E HA -0.228 4.122 4.350 -0.000 0.000 0.192 44 E C 1.979 178.632 176.600 0.089 0.000 0.991 44 E CA 1.972 58.447 56.400 0.126 0.000 0.799 44 E CB -0.211 29.534 29.700 0.075 0.000 0.748 44 E HN 0.800 nan 8.360 nan 0.000 0.449 45 T N -2.690 111.876 114.554 0.020 0.000 3.129 45 T HA 0.328 4.677 4.350 -0.000 0.000 0.251 45 T C 1.299 175.937 174.700 -0.104 0.000 1.117 45 T CA 0.387 62.462 62.100 -0.041 0.000 1.034 45 T CB 0.719 69.535 68.868 -0.088 0.000 0.968 45 T HN 0.186 nan 8.240 nan 0.000 0.526 46 A N -0.067 122.690 122.820 -0.104 0.000 2.303 46 A HA 0.607 4.927 4.320 -0.000 0.000 0.217 46 A C 0.986 178.240 177.584 -0.551 0.000 1.205 46 A CA -0.237 51.619 52.037 -0.303 0.000 0.875 46 A CB -0.136 18.635 19.000 -0.381 0.000 0.910 46 A HN 0.519 nan 8.150 nan 0.000 0.501 47 F N -0.965 118.994 119.950 0.016 0.000 2.899 47 F HA 0.250 4.777 4.527 -0.000 0.000 0.337 47 F C 0.603 176.408 175.800 0.009 0.000 1.129 47 F CA -0.277 57.729 58.000 0.009 0.000 1.128 47 F CB 0.407 39.410 39.000 0.005 0.000 1.154 47 F HN 0.079 nan 8.300 nan 0.000 0.531 48 K N -0.062 120.416 120.400 0.129 0.000 3.274 48 K HA -0.176 4.144 4.320 -0.000 0.000 0.300 48 K C 0.047 176.706 176.600 0.097 0.000 1.230 48 K CA 0.885 57.223 56.287 0.085 0.000 0.884 48 K CB -2.376 30.159 32.500 0.060 0.000 1.242 48 K HN 0.283 nan 8.250 nan 0.000 0.467 49 V N -2.705 117.291 119.914 0.136 0.000 3.267 49 V HA 0.687 4.807 4.120 -0.000 0.000 0.317 49 V C 0.073 176.226 176.094 0.100 0.000 1.131 49 V CA -1.026 61.342 62.300 0.114 0.000 1.031 49 V CB 2.192 34.092 31.823 0.128 0.000 1.159 49 V HN 0.016 nan 8.190 nan 0.000 0.454 50 K N 1.397 121.848 120.400 0.085 0.000 2.483 50 K HA 0.569 4.889 4.320 -0.000 0.000 0.256 50 K C -1.135 175.506 176.600 0.068 0.000 0.961 50 K CA -0.409 55.919 56.287 0.069 0.000 0.873 50 K CB 1.476 34.006 32.500 0.051 0.000 1.107 50 K HN 0.710 nan 8.250 nan 0.000 0.432 51 V N 3.486 123.442 119.914 0.070 0.000 2.834 51 V HA 0.206 4.326 4.120 -0.000 0.000 0.301 51 V C 1.254 177.370 176.094 0.038 0.000 1.066 51 V CA -0.415 61.921 62.300 0.060 0.000 1.052 51 V CB 1.564 33.429 31.823 0.070 0.000 1.021 51 V HN 0.541 nan 8.190 nan 0.000 0.480 52 V N 1.612 121.540 119.914 0.023 0.000 3.219 52 V HA 0.263 4.383 4.120 -0.000 0.000 0.240 52 V C 0.426 176.522 176.094 0.003 0.000 1.222 52 V CA 0.477 62.784 62.300 0.012 0.000 1.181 52 V CB 0.292 32.118 31.823 0.005 0.000 0.941 52 V HN 0.876 nan 8.190 nan 0.000 0.471 53 K N 0.926 121.322 120.400 -0.006 0.000 2.565 53 K HA 0.601 4.921 4.320 -0.000 0.000 0.249 53 K C -2.007 174.579 176.600 -0.023 0.000 0.958 53 K CA -0.269 56.009 56.287 -0.015 0.000 0.806 53 K CB 2.524 35.008 32.500 -0.026 0.000 1.194 53 K HN -0.003 nan 8.250 nan 0.000 0.434 54 V N 3.567 123.471 119.914 -0.016 0.000 2.555 54 V HA 0.432 4.552 4.120 -0.000 0.000 0.302 54 V C -0.477 175.599 176.094 -0.031 0.000 1.038 54 V CA -0.850 61.437 62.300 -0.022 0.000 0.887 54 V CB 1.677 33.502 31.823 0.004 0.000 0.991 54 V HN 0.861 nan 8.190 nan 0.000 0.434 55 N N 1.507 120.177 118.700 -0.051 0.000 2.328 55 N HA 0.839 5.579 4.740 -0.000 0.000 0.299 55 N C -0.919 174.558 175.510 -0.055 0.000 1.179 55 N CA -0.727 52.292 53.050 -0.051 0.000 0.793 55 N CB 2.532 40.981 38.487 -0.064 0.000 1.366 55 N HN 0.809 nan 8.380 nan 0.000 0.493 56 T N -0.994 113.532 114.554 -0.046 0.000 2.900 56 T HA 0.717 5.067 4.350 -0.000 0.000 0.303 56 T C -1.234 173.432 174.700 -0.057 0.000 1.142 56 T CA -0.717 61.350 62.100 -0.056 0.000 1.007 56 T CB 1.251 70.084 68.868 -0.058 0.000 1.156 56 T HN 0.133 nan 8.240 nan 0.000 0.490 57 L N 1.387 122.568 121.223 -0.069 0.000 2.409 57 L HA 0.535 4.875 4.340 -0.000 0.000 0.262 57 L C -0.454 176.370 176.870 -0.077 0.000 0.992 57 L CA -0.849 53.972 54.840 -0.031 0.000 0.817 57 L CB 2.028 44.094 42.059 0.013 0.000 1.350 57 L HN 0.726 nan 8.230 nan 0.000 0.411 58 H N 1.106 120.212 119.070 0.061 0.000 2.473 58 H HA 0.625 5.181 4.556 -0.000 0.000 0.327 58 H C -1.058 174.308 175.328 0.064 0.000 1.105 58 H CA -0.372 55.712 56.048 0.059 0.000 1.280 58 H CB 2.361 32.141 29.762 0.029 0.000 1.450 58 H HN 0.248 nan 8.280 nan 0.000 0.492 59 V N 5.305 125.337 119.914 0.198 0.000 2.305 59 V HA 0.189 4.309 4.120 -0.000 0.000 0.275 59 V C 0.530 176.661 176.094 0.061 0.000 1.020 59 V CA -0.736 61.638 62.300 0.122 0.000 0.811 59 V CB 0.646 32.549 31.823 0.134 0.000 1.031 59 V HN 0.634 nan 8.190 nan 0.000 0.439 60 R N 3.085 123.613 120.500 0.047 0.000 2.513 60 R HA 0.113 4.453 4.340 -0.000 0.000 0.333 60 R C 1.052 177.349 176.300 -0.006 0.000 0.925 60 R CA 0.288 56.394 56.100 0.011 0.000 1.072 60 R CB 0.384 30.687 30.300 0.006 0.000 0.914 60 R HN 0.880 nan 8.270 nan 0.000 0.408 61 G N 4.069 112.853 108.800 -0.027 0.000 2.272 61 G HA2 -0.074 3.886 3.960 -0.000 0.000 0.247 61 G HA3 -0.074 3.886 3.960 -0.000 0.000 0.247 61 G C -0.032 174.852 174.900 -0.026 0.000 1.272 61 G CA -0.411 44.663 45.100 -0.044 0.000 0.921 61 G HN 0.522 nan 8.290 nan 0.000 0.495 62 K N 1.488 121.876 120.400 -0.021 0.000 2.397 62 K HA 0.088 4.408 4.320 -0.000 0.000 0.265 62 K C 0.049 176.642 176.600 -0.011 0.000 0.982 62 K CA 0.073 56.354 56.287 -0.011 0.000 0.931 62 K CB 0.426 32.923 32.500 -0.005 0.000 0.943 62 K HN 0.249 nan 8.250 nan 0.000 0.501 63 K N 2.950 123.347 120.400 -0.005 0.000 2.281 63 K HA 0.191 4.511 4.320 -0.000 0.000 0.272 63 K C -0.128 176.473 176.600 0.002 0.000 1.048 63 K CA -0.254 56.032 56.287 -0.003 0.000 0.898 63 K CB 1.322 33.821 32.500 -0.001 0.000 1.128 63 K HN 0.451 nan 8.250 nan 0.000 0.460 64 K N 2.547 122.949 120.400 0.003 0.000 2.210 64 K HA 0.432 4.752 4.320 -0.000 0.000 0.236 64 K C -0.207 176.403 176.600 0.017 0.000 1.016 64 K CA -0.682 55.610 56.287 0.008 0.000 0.913 64 K CB 1.126 33.630 32.500 0.006 0.000 1.141 64 K HN 0.683 nan 8.250 nan 0.000 0.462 65 R N 1.606 122.120 120.500 0.024 0.000 2.692 65 R HA 0.459 4.798 4.340 -0.000 0.000 0.269 65 R C -2.071 174.258 176.300 0.049 0.000 1.030 65 R CA -0.902 55.222 56.100 0.040 0.000 0.882 65 R CB 0.626 30.946 30.300 0.034 0.000 1.250 65 R HN 0.639 nan 8.270 nan 0.000 0.465 66 L N 1.517 122.789 121.223 0.083 0.000 2.470 66 L HA 0.547 4.887 4.340 -0.000 0.000 0.268 66 L C 0.398 177.366 176.870 0.162 0.000 0.964 66 L CA 0.618 55.516 54.840 0.096 0.000 0.839 66 L CB 1.814 43.921 42.059 0.081 0.000 1.276 66 L HN 1.127 nan 8.230 nan 0.000 0.403 67 G N 4.341 113.205 108.800 0.107 0.000 2.574 67 G HA2 -0.407 3.553 3.960 -0.000 0.000 0.282 67 G HA3 -0.407 3.553 3.960 -0.000 0.000 0.282 67 G C 0.209 175.086 174.900 -0.038 0.000 1.257 67 G CA 0.702 45.848 45.100 0.077 0.000 0.956 67 G HN 1.093 nan 8.290 nan 0.000 0.560 68 R N -0.409 119.935 120.500 -0.261 0.000 2.346 68 R HA 0.421 4.761 4.340 -0.000 0.000 0.225 68 R C -0.040 175.965 176.300 -0.491 0.000 0.987 68 R CA 0.350 56.214 56.100 -0.392 0.000 1.106 68 R CB -0.467 29.560 30.300 -0.455 0.000 1.090 68 R HN 0.479 nan 8.270 nan 0.000 0.502 69 Y N 0.407 120.705 120.300 -0.003 0.000 2.328 69 Y HA 0.314 4.864 4.550 -0.000 0.000 0.337 69 Y C 0.309 176.206 175.900 -0.004 0.000 0.966 69 Y CA -1.509 56.589 58.100 -0.003 0.000 1.136 69 Y CB 1.153 39.611 38.460 -0.003 0.000 1.170 69 Y HN -0.025 nan 8.280 nan 0.000 0.470 70 L N 2.837 124.129 121.223 0.115 0.000 2.473 70 L HA 0.610 4.950 4.340 -0.000 0.000 0.268 70 L C 0.485 177.396 176.870 0.069 0.000 1.215 70 L CA 0.373 55.252 54.840 0.066 0.000 0.823 70 L CB 0.458 42.540 42.059 0.039 0.000 1.099 70 L HN 0.873 nan 8.230 nan 0.000 0.483 71 G N 2.327 111.152 108.800 0.041 0.000 2.696 71 G HA2 0.557 4.517 3.960 -0.000 0.000 0.295 71 G HA3 0.557 4.517 3.960 -0.000 0.000 0.295 71 G C -1.909 172.998 174.900 0.012 0.000 1.398 71 G CA -0.667 44.449 45.100 0.027 0.000 0.920 71 G HN 0.525 nan 8.290 nan 0.000 0.492 72 K N 1.424 121.825 120.400 0.002 0.000 2.637 72 K HA 0.326 4.646 4.320 -0.000 0.000 0.248 72 K C -0.188 176.403 176.600 -0.016 0.000 0.971 72 K CA -0.772 55.511 56.287 -0.007 0.000 0.858 72 K CB 2.798 35.294 32.500 -0.007 0.000 1.170 72 K HN 0.410 nan 8.250 nan 0.000 0.443 73 R N 2.622 123.109 120.500 -0.022 0.000 2.694 73 R HA 0.153 4.493 4.340 -0.000 0.000 0.268 73 R C -1.947 174.326 176.300 -0.045 0.000 1.061 73 R CA -1.260 54.818 56.100 -0.036 0.000 1.133 73 R CB 0.094 30.368 30.300 -0.043 0.000 1.020 73 R HN 0.392 nan 8.270 nan 0.000 0.475 74 P HA 0.027 nan 4.420 nan 0.000 0.271 74 P C -1.065 176.189 177.300 -0.078 0.000 1.233 74 P CA -0.069 62.995 63.100 -0.061 0.000 0.789 74 P CB 0.513 32.173 31.700 -0.067 0.000 0.951 75 D N 0.087 120.449 120.400 -0.064 0.000 2.193 75 D HA 0.416 5.056 4.640 -0.000 0.000 0.249 75 D C 0.550 176.807 176.300 -0.072 0.000 1.034 75 D CA -0.223 53.745 54.000 -0.054 0.000 0.902 75 D CB 0.843 41.631 40.800 -0.020 0.000 1.182 75 D HN 0.338 nan 8.370 nan 0.000 0.436 76 R N -0.294 120.161 120.500 -0.076 0.000 2.867 76 R HA 0.650 4.990 4.340 -0.000 0.000 0.268 76 R C -0.954 175.385 176.300 0.065 0.000 1.014 76 R CA -1.215 54.819 56.100 -0.110 0.000 0.946 76 R CB 1.726 31.737 30.300 -0.482 0.000 1.208 76 R HN 0.179 nan 8.270 nan 0.000 0.477 77 K N 1.801 122.294 120.400 0.155 0.000 2.507 77 K HA 0.259 4.578 4.320 -0.000 0.000 0.253 77 K C -0.920 175.885 176.600 0.341 0.000 0.969 77 K CA -0.544 55.826 56.287 0.138 0.000 0.908 77 K CB 1.478 33.962 32.500 -0.028 0.000 1.127 77 K HN 0.490 nan 8.250 nan 0.000 0.437 78 K N 1.619 122.222 120.400 0.340 0.000 2.319 78 K HA 0.314 4.634 4.320 -0.000 0.000 0.265 78 K C -0.863 175.742 176.600 0.008 0.000 1.000 78 K CA 0.021 56.382 56.287 0.124 0.000 0.943 78 K CB 1.022 33.523 32.500 0.002 0.000 0.950 78 K HN 0.643 nan 8.250 nan 0.000 0.485 79 A N 3.635 126.410 122.820 -0.074 0.000 2.465 79 A HA 0.437 4.757 4.320 -0.000 0.000 0.292 79 A C -1.330 176.118 177.584 -0.226 0.000 1.041 79 A CA -0.716 51.278 52.037 -0.073 0.000 0.718 79 A CB 0.772 19.810 19.000 0.064 0.000 1.266 79 A HN 0.767 nan 8.150 nan 0.000 0.403 80 I N 3.888 124.335 120.570 -0.205 0.000 2.382 80 I HA 0.684 4.854 4.170 -0.000 0.000 0.286 80 I C -0.891 175.108 176.117 -0.196 0.000 1.002 80 I CA -0.886 60.254 61.300 -0.267 0.000 1.135 80 I CB 1.390 39.252 38.000 -0.230 0.000 1.288 80 I HN 0.609 nan 8.210 nan 0.000 0.448 81 V N 3.850 123.629 119.914 -0.224 0.000 2.581 81 V HA 0.563 4.683 4.120 -0.000 0.000 0.303 81 V C -0.479 175.555 176.094 -0.100 0.000 1.041 81 V CA -0.614 61.619 62.300 -0.111 0.000 0.907 81 V CB 1.546 33.345 31.823 -0.039 0.000 0.994 81 V HN 0.854 nan 8.190 nan 0.000 0.442 82 Q N 3.977 123.739 119.800 -0.063 0.000 2.509 82 Q HA 0.486 4.826 4.340 -0.000 0.000 0.236 82 Q C -0.376 175.615 176.000 -0.015 0.000 1.073 82 Q CA -0.490 55.273 55.803 -0.066 0.000 0.867 82 Q CB 0.697 29.397 28.738 -0.063 0.000 1.181 82 Q HN 1.210 nan 8.270 nan 0.000 0.526 83 V N 1.393 121.317 119.914 0.016 0.000 2.999 83 V HA 0.563 4.683 4.120 -0.000 0.000 0.307 83 V C 0.614 176.732 176.094 0.041 0.000 1.084 83 V CA -0.511 61.833 62.300 0.075 0.000 1.155 83 V CB -0.015 31.919 31.823 0.186 0.000 0.975 83 V HN 0.825 nan 8.190 nan 0.000 0.490 84 A N 5.301 128.150 122.820 0.049 0.000 2.561 84 A HA 0.334 4.654 4.320 -0.000 0.000 0.234 84 A C -1.480 176.122 177.584 0.029 0.000 1.055 84 A CA -0.583 51.473 52.037 0.033 0.000 0.756 84 A CB -0.750 18.271 19.000 0.036 0.000 0.986 84 A HN 0.942 nan 8.150 nan 0.000 0.505 85 P HA 0.215 nan 4.420 nan 0.000 0.262 85 P C 0.405 177.716 177.300 0.019 0.000 1.455 85 P CA 1.204 64.310 63.100 0.010 0.000 1.217 85 P CB -0.239 31.462 31.700 0.002 0.000 1.625 86 G N 2.355 111.173 108.800 0.030 0.000 2.507 86 G HA2 0.040 4.000 3.960 -0.000 0.000 0.225 86 G HA3 0.040 4.000 3.960 -0.000 0.000 0.225 86 G C -0.561 174.368 174.900 0.048 0.000 1.078 86 G CA -0.517 44.603 45.100 0.034 0.000 0.939 86 G HN 0.614 nan 8.290 nan 0.000 0.538 87 Q N -0.957 118.886 119.800 0.070 0.000 2.738 87 Q HA 0.746 5.086 4.340 -0.000 0.000 0.301 87 Q C -1.256 174.832 176.000 0.145 0.000 0.901 87 Q CA -1.262 54.593 55.803 0.087 0.000 0.756 87 Q CB 1.333 30.120 28.738 0.082 0.000 1.463 87 Q HN 0.531 nan 8.270 nan 0.000 0.432 88 K N -0.295 120.178 120.400 0.121 0.000 2.607 88 K HA 0.558 4.877 4.320 -0.000 0.000 0.287 88 K C -1.300 175.234 176.600 -0.110 0.000 0.996 88 K CA -0.997 55.367 56.287 0.127 0.000 0.876 88 K CB 1.409 33.985 32.500 0.127 0.000 1.496 88 K HN 0.472 nan 8.250 nan 0.000 0.415 89 I N 2.499 122.790 120.570 -0.466 0.000 2.388 89 I HA 0.148 4.318 4.170 -0.000 0.000 0.281 89 I C 0.699 176.630 176.117 -0.311 0.000 1.046 89 I CA -0.245 60.789 61.300 -0.444 0.000 1.187 89 I CB 0.492 38.018 38.000 -0.790 0.000 1.351 89 I HN 0.852 nan 8.210 nan 0.000 0.472 90 E N 3.651 123.766 120.200 -0.142 0.000 2.209 90 E HA -0.183 4.167 4.350 -0.000 0.000 0.196 90 E C 2.032 178.565 176.600 -0.111 0.000 0.993 90 E CA 1.401 57.736 56.400 -0.108 0.000 0.819 90 E CB 0.392 30.061 29.700 -0.053 0.000 0.745 90 E HN 0.791 nan 8.360 nan 0.000 0.477 91 A N 0.908 123.681 122.820 -0.078 0.000 1.897 91 A HA -0.107 4.213 4.320 -0.000 0.000 0.215 91 A C 2.119 179.646 177.584 -0.094 0.000 1.181 91 A CA 0.849 52.864 52.037 -0.037 0.000 0.620 91 A CB -0.406 18.635 19.000 0.069 0.000 0.821 91 A HN 0.137 nan 8.150 nan 0.000 0.443 92 L N -0.481 120.619 121.223 -0.205 0.000 2.217 92 L HA -0.117 4.223 4.340 -0.000 0.000 0.211 92 L C 2.531 179.063 176.870 -0.563 0.000 1.107 92 L CA 0.679 55.328 54.840 -0.318 0.000 0.783 92 L CB -0.417 41.390 42.059 -0.420 0.000 0.919 92 L HN 0.353 nan 8.230 nan 0.000 0.442 93 E N 0.690 120.600 120.200 -0.483 0.000 2.023 93 E HA -0.123 4.227 4.350 -0.000 0.000 0.196 93 E C 1.412 177.836 176.600 -0.293 0.000 1.003 93 E CA 0.875 57.020 56.400 -0.425 0.000 0.809 93 E CB -0.873 28.693 29.700 -0.223 0.000 0.755 93 E HN 0.409 nan 8.360 nan 0.000 0.449 94 G N 0.000 108.691 108.800 -0.182 0.000 5.446 94 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 94 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 94 G CA 0.000 45.030 45.100 -0.116 0.000 0.502 94 G HN 0.000 nan 8.290 nan 0.000 0.925