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 1zvv_1_W DATA FIRST_RESID 1 DATA SEQUENCE MVQQKVEVRL KTGLQARPAA LFVQEANRFT SDIFLEKDGK KVNAKXIMGL DATA SEQUENCE MSLAISTGTE ITLIAQGEDE QEALEKLAAY VQEE 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 0.000 176.298 176.300 -0.003 0.000 1.140 1 M CA 0.000 55.301 55.300 0.002 0.000 0.988 1 M CB 0.000 32.600 32.600 -0.000 0.000 1.302 2 V N 3.480 123.391 119.914 -0.004 0.000 2.427 2 V HA 0.681 4.801 4.120 -0.000 0.000 0.286 2 V C -0.294 175.800 176.094 -0.001 0.000 1.034 2 V CA -0.205 62.090 62.300 -0.009 0.000 0.893 2 V CB 1.674 33.484 31.823 -0.022 0.000 0.982 2 V HN 0.950 nan 8.190 nan 0.000 0.452 3 Q N 3.387 123.188 119.800 0.001 0.000 2.351 3 Q HA 0.757 5.097 4.340 -0.000 0.000 0.273 3 Q C -1.107 174.899 176.000 0.010 0.000 1.077 3 Q CA -0.700 55.108 55.803 0.009 0.000 0.843 3 Q CB 2.366 31.107 28.738 0.005 0.000 1.367 3 Q HN 0.779 nan 8.270 nan 0.000 0.449 4 Q N 1.475 121.286 119.800 0.019 0.000 2.443 4 Q HA 0.311 4.651 4.340 -0.000 0.000 0.258 4 Q C -1.960 174.056 176.000 0.027 0.000 0.967 4 Q CA -0.588 55.227 55.803 0.020 0.000 0.951 4 Q CB 1.520 30.270 28.738 0.020 0.000 1.459 4 Q HN 0.524 nan 8.270 nan 0.000 0.415 5 K N 2.223 122.635 120.400 0.020 0.000 2.183 5 K HA 0.669 4.989 4.320 -0.000 0.000 0.274 5 K C -0.942 175.670 176.600 0.019 0.000 1.009 5 K CA -0.565 55.734 56.287 0.020 0.000 0.888 5 K CB 1.766 34.274 32.500 0.013 0.000 1.078 5 K HN 0.379 nan 8.250 nan 0.000 0.459 6 V N 1.152 121.079 119.914 0.021 0.000 3.078 6 V HA 0.305 4.425 4.120 -0.000 0.000 0.311 6 V C -0.010 176.088 176.094 0.007 0.000 1.138 6 V CA -1.078 61.232 62.300 0.016 0.000 1.007 6 V CB 1.915 33.753 31.823 0.025 0.000 1.045 6 V HN 0.762 nan 8.190 nan 0.000 0.432 7 E N 1.176 121.377 120.200 0.001 0.000 3.655 7 E HA 0.563 4.913 4.350 -0.000 0.000 0.280 7 E C -0.703 175.886 176.600 -0.018 0.000 1.425 7 E CA -0.098 56.298 56.400 -0.007 0.000 1.341 7 E CB 1.399 31.095 29.700 -0.008 0.000 1.349 7 E HN 0.611 nan 8.360 nan 0.000 0.775 8 V N 1.953 121.851 119.914 -0.027 0.000 2.811 8 V HA 0.283 4.403 4.120 -0.000 0.000 0.266 8 V C -0.303 175.765 176.094 -0.044 0.000 0.872 8 V CA -0.254 62.020 62.300 -0.044 0.000 0.992 8 V CB 0.056 31.845 31.823 -0.056 0.000 1.016 8 V HN 0.676 nan 8.190 nan 0.000 0.496 9 R N 2.375 122.851 120.500 -0.040 0.000 2.447 9 R HA 0.069 4.409 4.340 -0.000 0.000 0.215 9 R C 0.672 176.941 176.300 -0.053 0.000 1.130 9 R CA 0.536 56.612 56.100 -0.040 0.000 1.075 9 R CB -0.281 29.998 30.300 -0.034 0.000 0.824 9 R HN 0.571 nan 8.270 nan 0.000 0.484 10 L N 1.129 122.312 121.223 -0.067 0.000 2.483 10 L HA -0.048 4.292 4.340 -0.000 0.000 0.276 10 L C 1.451 178.288 176.870 -0.055 0.000 1.213 10 L CA 0.202 54.995 54.840 -0.079 0.000 0.843 10 L CB 0.530 42.533 42.059 -0.093 0.000 1.107 10 L HN 0.092 nan 8.230 nan 0.000 0.487 11 K N 0.949 121.317 120.400 -0.053 0.000 2.137 11 K HA -0.003 4.317 4.320 -0.000 0.000 0.202 11 K C 1.536 178.119 176.600 -0.030 0.000 1.052 11 K CA 1.074 57.339 56.287 -0.037 0.000 0.961 11 K CB 0.038 32.517 32.500 -0.035 0.000 0.741 11 K HN 0.651 nan 8.250 nan 0.000 0.452 12 T N 0.123 114.659 114.554 -0.032 0.000 3.065 12 T HA 0.160 4.510 4.350 -0.000 0.000 0.252 12 T C 0.902 175.590 174.700 -0.020 0.000 1.099 12 T CA 0.575 62.663 62.100 -0.020 0.000 1.063 12 T CB 0.364 69.224 68.868 -0.013 0.000 0.948 12 T HN 0.517 nan 8.240 nan 0.000 0.506 13 G N 1.719 110.499 108.800 -0.034 0.000 2.525 13 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.248 13 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.248 13 G C -0.276 174.601 174.900 -0.038 0.000 1.238 13 G CA -0.513 44.564 45.100 -0.039 0.000 0.926 13 G HN 0.403 nan 8.290 nan 0.000 0.574 14 L N 1.752 122.953 121.223 -0.038 0.000 2.923 14 L HA 0.410 4.750 4.340 -0.000 0.000 0.231 14 L C 0.821 177.706 176.870 0.024 0.000 1.300 14 L CA 0.024 54.848 54.840 -0.026 0.000 1.184 14 L CB -0.114 41.899 42.059 -0.077 0.000 1.511 14 L HN 0.502 nan 8.230 nan 0.000 0.448 15 Q N 0.053 119.870 119.800 0.028 0.000 2.683 15 Q HA 0.777 5.117 4.340 -0.000 0.000 0.302 15 Q C 0.053 176.078 176.000 0.041 0.000 1.042 15 Q CA -0.505 55.320 55.803 0.035 0.000 0.773 15 Q CB 2.534 31.285 28.738 0.021 0.000 1.508 15 Q HN 0.316 nan 8.270 nan 0.000 0.459 16 A N 0.310 123.152 122.820 0.037 0.000 6.359 16 A HA -0.293 4.027 4.320 -0.000 0.000 0.256 16 A C 0.755 178.370 177.584 0.051 0.000 2.122 16 A CA 1.337 53.395 52.037 0.035 0.000 0.707 16 A CB -0.916 18.099 19.000 0.026 0.000 1.048 16 A HN 0.931 nan 8.150 nan 0.000 0.373 17 R N 0.123 120.652 120.500 0.048 0.000 2.117 17 R HA -0.129 4.211 4.340 -0.000 0.000 0.243 17 R C -0.685 175.675 176.300 0.100 0.000 1.143 17 R CA 2.119 58.257 56.100 0.063 0.000 0.968 17 R CB -1.243 29.087 30.300 0.049 0.000 0.863 17 R HN 0.614 nan 8.270 nan 0.000 0.444 18 P HA -0.225 nan 4.420 nan 0.000 0.215 18 P C 0.944 178.391 177.300 0.245 0.000 1.163 18 P CA 2.299 65.491 63.100 0.153 0.000 0.894 18 P CB -0.154 31.587 31.700 0.068 0.000 0.791 19 A N 0.126 123.048 122.820 0.169 0.000 1.859 19 A HA -0.278 4.042 4.320 -0.000 0.000 0.218 19 A C 2.401 180.113 177.584 0.213 0.000 1.209 19 A CA 3.055 55.208 52.037 0.192 0.000 0.639 19 A CB -1.842 17.230 19.000 0.121 0.000 0.835 19 A HN 0.212 nan 8.150 nan 0.000 0.450 20 A N -0.866 122.036 122.820 0.135 0.000 1.997 20 A HA -0.145 4.175 4.320 -0.000 0.000 0.221 20 A C 2.203 179.843 177.584 0.094 0.000 1.172 20 A CA 1.796 53.889 52.037 0.093 0.000 0.645 20 A CB -0.624 18.415 19.000 0.063 0.000 0.813 20 A HN 0.532 nan 8.150 nan 0.000 0.454 21 L N -2.378 118.937 121.223 0.153 0.000 2.072 21 L HA -0.106 4.234 4.340 -0.000 0.000 0.205 21 L C 2.444 179.360 176.870 0.076 0.000 1.079 21 L CA 1.267 56.198 54.840 0.151 0.000 0.752 21 L CB -0.546 41.670 42.059 0.261 0.000 0.906 21 L HN 0.489 nan 8.230 nan 0.000 0.436 22 F N 0.824 120.711 119.950 -0.105 0.000 2.063 22 F HA -0.273 4.254 4.527 -0.000 0.000 0.298 22 F C 2.287 177.945 175.800 -0.238 0.000 1.109 22 F CA 1.832 59.584 58.000 -0.413 0.000 1.212 22 F CB -0.649 38.234 39.000 -0.195 0.000 0.973 22 F HN -0.227 nan 8.300 nan 0.000 0.480 23 V N 0.351 120.157 119.914 -0.179 0.000 2.295 23 V HA -0.307 3.813 4.120 -0.000 0.000 0.246 23 V C 2.540 178.503 176.094 -0.218 0.000 1.049 23 V CA 2.140 64.287 62.300 -0.255 0.000 1.024 23 V CB -0.798 30.961 31.823 -0.105 0.000 0.648 23 V HN 0.357 nan 8.190 nan 0.000 0.447 24 Q N -0.391 119.330 119.800 -0.133 0.000 2.124 24 Q HA -0.234 4.106 4.340 -0.000 0.000 0.202 24 Q C 2.296 178.194 176.000 -0.169 0.000 0.977 24 Q CA 1.781 57.511 55.803 -0.121 0.000 0.850 24 Q CB -0.245 28.453 28.738 -0.066 0.000 0.901 24 Q HN 0.729 nan 8.270 nan 0.000 0.429 25 E N 0.585 120.668 120.200 -0.195 0.000 2.077 25 E HA -0.130 4.220 4.350 -0.000 0.000 0.193 25 E C 1.757 178.210 176.600 -0.245 0.000 0.989 25 E CA 1.443 57.714 56.400 -0.216 0.000 0.800 25 E CB -0.278 29.274 29.700 -0.246 0.000 0.746 25 E HN 0.295 nan 8.360 nan 0.000 0.452 26 A N 0.799 123.442 122.820 -0.294 0.000 1.940 26 A HA -0.216 4.104 4.320 -0.000 0.000 0.219 26 A C 1.904 179.423 177.584 -0.109 0.000 1.176 26 A CA 1.734 53.653 52.037 -0.196 0.000 0.631 26 A CB -0.758 17.997 19.000 -0.408 0.000 0.814 26 A HN 0.386 nan 8.150 nan 0.000 0.446 27 N N -0.573 118.015 118.700 -0.186 0.000 2.571 27 N HA -0.050 4.690 4.740 -0.000 0.000 0.189 27 N C 0.910 176.288 175.510 -0.219 0.000 1.154 27 N CA 0.208 53.161 53.050 -0.161 0.000 0.907 27 N CB -0.065 38.337 38.487 -0.141 0.000 0.977 27 N HN 0.466 nan 8.380 nan 0.000 0.449 28 R N 0.285 120.538 120.500 -0.411 0.000 2.325 28 R HA 0.113 4.453 4.340 -0.000 0.000 0.214 28 R C -0.647 175.221 176.300 -0.720 0.000 0.961 28 R CA 0.351 56.108 56.100 -0.572 0.000 1.086 28 R CB 0.038 29.914 30.300 -0.706 0.000 1.037 28 R HN 0.010 nan 8.270 nan 0.000 0.493 29 F N -1.514 118.391 119.950 -0.076 0.000 2.556 29 F HA 0.208 4.735 4.527 -0.000 0.000 0.314 29 F C 1.333 177.096 175.800 -0.063 0.000 1.106 29 F CA -1.113 56.849 58.000 -0.064 0.000 0.911 29 F CB 1.880 40.838 39.000 -0.070 0.000 1.190 29 F HN -0.192 nan 8.300 nan 0.000 0.448 30 T N -1.547 113.093 114.554 0.142 0.000 2.951 30 T HA -0.071 4.279 4.350 -0.000 0.000 0.268 30 T C 0.758 175.489 174.700 0.052 0.000 1.073 30 T CA 0.516 62.653 62.100 0.062 0.000 1.134 30 T CB -0.274 68.621 68.868 0.045 0.000 0.884 30 T HN 0.407 nan 8.240 nan 0.000 0.479 31 S N 2.822 118.564 115.700 0.071 0.000 2.515 31 S HA 0.123 4.592 4.470 -0.000 0.000 0.285 31 S C -0.167 174.437 174.600 0.005 0.000 1.265 31 S CA -0.584 57.633 58.200 0.027 0.000 1.079 31 S CB 0.010 63.203 63.200 -0.011 0.000 0.877 31 S HN 0.356 nan 8.310 nan 0.000 0.493 32 D N 2.368 122.774 120.400 0.009 0.000 2.531 32 D HA 0.151 4.791 4.640 -0.000 0.000 0.239 32 D C 0.044 176.322 176.300 -0.037 0.000 1.144 32 D CA 0.844 54.829 54.000 -0.025 0.000 0.869 32 D CB 0.194 41.048 40.800 0.089 0.000 1.160 32 D HN 0.365 nan 8.370 nan 0.000 0.484 33 I N 1.868 122.312 120.570 -0.210 0.000 2.740 33 I HA 0.523 4.693 4.170 -0.000 0.000 0.303 33 I C -0.562 175.321 176.117 -0.391 0.000 1.044 33 I CA -0.840 60.366 61.300 -0.157 0.000 1.064 33 I CB 1.348 39.263 38.000 -0.142 0.000 1.249 33 I HN 0.188 nan 8.210 nan 0.000 0.433 34 F N 3.850 123.789 119.950 -0.019 0.000 2.643 34 F HA 0.628 5.154 4.527 -0.000 0.000 0.314 34 F C -0.914 174.907 175.800 0.036 0.000 1.096 34 F CA -0.701 57.301 58.000 0.003 0.000 0.953 34 F CB 2.133 41.136 39.000 0.005 0.000 1.345 34 F HN 0.164 nan 8.300 nan 0.000 0.468 35 L N 1.783 123.183 121.223 0.294 0.000 2.439 35 L HA 0.522 4.862 4.340 -0.000 0.000 0.270 35 L C -1.284 175.693 176.870 0.179 0.000 0.972 35 L CA -0.148 54.824 54.840 0.220 0.000 0.836 35 L CB 1.593 43.795 42.059 0.238 0.000 1.255 35 L HN 0.582 nan 8.230 nan 0.000 0.404 36 E N 4.608 124.884 120.200 0.126 0.000 2.216 36 E HA 0.353 4.703 4.350 -0.000 0.000 0.279 36 E C -1.071 175.567 176.600 0.064 0.000 0.997 36 E CA -0.811 55.637 56.400 0.080 0.000 0.817 36 E CB 1.803 31.530 29.700 0.046 0.000 1.096 36 E HN 0.199 nan 8.360 nan 0.000 0.393 37 K N 3.170 123.601 120.400 0.051 0.000 2.613 37 K HA 0.120 4.440 4.320 -0.000 0.000 0.248 37 K C -1.259 175.357 176.600 0.027 0.000 0.959 37 K CA -0.408 55.902 56.287 0.039 0.000 0.855 37 K CB 0.639 33.164 32.500 0.043 0.000 1.143 37 K HN 0.455 nan 8.250 nan 0.000 0.437 38 D N 3.322 123.734 120.400 0.020 0.000 2.782 38 D HA -0.249 4.391 4.640 -0.000 0.000 0.231 38 D C 0.805 177.113 176.300 0.012 0.000 1.163 38 D CA 2.085 56.094 54.000 0.014 0.000 0.680 38 D CB -0.892 39.915 40.800 0.012 0.000 1.062 38 D HN 1.018 nan 8.370 nan 0.000 0.425 39 G N -1.446 107.362 108.800 0.013 0.000 2.612 39 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.200 39 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.200 39 G C 0.171 175.077 174.900 0.011 0.000 1.053 39 G CA -0.148 44.956 45.100 0.008 0.000 0.707 39 G HN 0.390 nan 8.290 nan 0.000 0.497 40 K N 1.588 122.000 120.400 0.021 0.000 2.183 40 K HA 0.521 4.841 4.320 -0.000 0.000 0.274 40 K C -0.173 176.455 176.600 0.046 0.000 1.009 40 K CA -0.368 55.936 56.287 0.028 0.000 0.888 40 K CB 1.241 33.760 32.500 0.031 0.000 1.078 40 K HN 0.520 nan 8.250 nan 0.000 0.459 41 K N 0.658 121.090 120.400 0.054 0.000 2.324 41 K HA 0.539 4.859 4.320 -0.000 0.000 0.253 41 K C -0.549 176.150 176.600 0.165 0.000 0.932 41 K CA -0.931 55.416 56.287 0.101 0.000 0.799 41 K CB 1.671 34.209 32.500 0.063 0.000 1.154 41 K HN 0.316 nan 8.250 nan 0.000 0.425 42 V N -0.981 119.064 119.914 0.218 0.000 3.126 42 V HA 0.509 4.629 4.120 -0.000 0.000 0.314 42 V C -0.586 175.641 176.094 0.222 0.000 1.138 42 V CA -1.211 61.220 62.300 0.218 0.000 1.034 42 V CB 1.771 33.663 31.823 0.115 0.000 1.075 42 V HN 0.941 nan 8.190 nan 0.000 0.442 43 N N 1.124 119.843 118.700 0.031 0.000 2.483 43 N HA 0.248 4.988 4.740 -0.000 0.000 0.264 43 N C 0.768 176.143 175.510 -0.224 0.000 1.197 43 N CA 0.674 53.512 53.050 -0.354 0.000 0.927 43 N CB 1.756 40.066 38.487 -0.296 0.000 1.065 43 N HN 1.064 nan 8.380 nan 0.000 0.461 44 A N 3.791 126.430 122.820 -0.301 0.000 2.251 44 A HA 0.076 4.396 4.320 -0.000 0.000 0.209 44 A C 0.766 178.172 177.584 -0.297 0.000 1.187 44 A CA 0.573 52.468 52.037 -0.237 0.000 0.823 44 A CB 0.131 18.974 19.000 -0.261 0.000 0.846 44 A HN 0.648 nan 8.150 nan 0.000 0.486 48 M N 1.126 120.729 119.600 0.005 0.000 2.163 48 M HA -0.146 4.334 4.480 -0.000 0.000 0.258 48 M C 2.314 178.628 176.300 0.023 0.000 1.071 48 M CA 2.763 58.070 55.300 0.013 0.000 1.093 48 M CB -1.483 31.122 32.600 0.009 0.000 1.285 48 M HN 0.490 nan 8.290 nan 0.000 0.420 49 G N 0.459 109.272 108.800 0.022 0.000 2.552 49 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.216 49 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.216 49 G C 1.575 176.507 174.900 0.053 0.000 1.240 49 G CA 0.794 45.917 45.100 0.037 0.000 0.796 49 G HN 0.448 nan 8.290 nan 0.000 0.568 50 L N -0.312 120.947 121.223 0.060 0.000 2.064 50 L HA -0.154 4.186 4.340 -0.000 0.000 0.216 50 L C 2.826 179.749 176.870 0.088 0.000 1.077 50 L CA 2.164 57.064 54.840 0.101 0.000 0.766 50 L CB -0.199 41.941 42.059 0.134 0.000 0.890 50 L HN 0.322 nan 8.230 nan 0.000 0.435 51 M N -1.214 118.427 119.600 0.067 0.000 2.476 51 M HA -0.129 4.351 4.480 -0.000 0.000 0.262 51 M C 2.045 178.371 176.300 0.043 0.000 1.079 51 M CA 0.965 56.298 55.300 0.055 0.000 1.104 51 M CB 0.170 32.797 32.600 0.045 0.000 1.409 51 M HN 0.137 nan 8.290 nan 0.000 0.467 52 S N 0.016 115.742 115.700 0.042 0.000 2.481 52 S HA 0.030 4.500 4.470 -0.000 0.000 0.231 52 S C 1.521 176.142 174.600 0.036 0.000 0.996 52 S CA 0.611 58.832 58.200 0.035 0.000 0.942 52 S CB -0.003 63.218 63.200 0.034 0.000 0.768 52 S HN 0.321 nan 8.310 nan 0.000 0.520 53 L N 0.696 121.945 121.223 0.043 0.000 2.270 53 L HA 0.293 4.633 4.340 -0.000 0.000 0.210 53 L C 1.271 178.160 176.870 0.031 0.000 1.104 53 L CA 0.750 55.614 54.840 0.040 0.000 0.804 53 L CB -1.963 40.127 42.059 0.051 0.000 0.937 53 L HN 0.320 nan 8.230 nan 0.000 0.450 54 A N 1.117 123.956 122.820 0.032 0.000 2.136 54 A HA -0.210 4.110 4.320 -0.000 0.000 0.274 54 A C 0.032 177.626 177.584 0.017 0.000 1.388 54 A CA 0.194 52.245 52.037 0.024 0.000 0.741 54 A CB -2.365 16.646 19.000 0.019 0.000 1.173 54 A HN 0.215 nan 8.150 nan 0.000 0.329 55 I N 2.288 122.866 120.570 0.014 0.000 2.301 55 I HA 0.406 4.576 4.170 -0.000 0.000 0.292 55 I C 0.984 177.096 176.117 -0.009 0.000 1.046 55 I CA 0.650 61.951 61.300 0.002 0.000 1.282 55 I CB 1.201 39.198 38.000 -0.006 0.000 1.409 55 I HN 0.552 nan 8.210 nan 0.000 0.484 56 S N 2.679 118.375 115.700 -0.007 0.000 2.713 56 S HA 0.560 5.030 4.470 -0.000 0.000 0.283 56 S C 0.315 174.905 174.600 -0.017 0.000 1.161 56 S CA -0.929 57.264 58.200 -0.011 0.000 0.999 56 S CB 0.634 63.830 63.200 -0.006 0.000 1.039 56 S HN 0.572 nan 8.310 nan 0.000 0.548 57 T N 1.206 115.749 114.554 -0.019 0.000 2.854 57 T HA 0.368 4.718 4.350 -0.000 0.000 0.336 57 T C 1.636 176.326 174.700 -0.017 0.000 1.095 57 T CA 1.187 63.274 62.100 -0.022 0.000 1.118 57 T CB -0.586 68.269 68.868 -0.021 0.000 1.025 57 T HN 1.599 nan 8.240 nan 0.000 0.549 58 G N 1.682 110.472 108.800 -0.017 0.000 2.284 58 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.261 58 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.261 58 G C 0.411 175.305 174.900 -0.010 0.000 0.997 58 G CA 0.469 45.562 45.100 -0.012 0.000 0.621 58 G HN 0.917 nan 8.290 nan 0.000 0.534 59 T N 1.245 115.793 114.554 -0.011 0.000 2.907 59 T HA 0.470 4.820 4.350 -0.000 0.000 0.298 59 T C 0.136 174.831 174.700 -0.007 0.000 1.017 59 T CA 0.362 62.458 62.100 -0.007 0.000 1.118 59 T CB 1.927 70.793 68.868 -0.005 0.000 0.948 59 T HN 0.470 nan 8.240 nan 0.000 0.531 60 E N 2.219 122.418 120.200 -0.001 0.000 2.191 60 E HA 0.497 4.847 4.350 -0.000 0.000 0.278 60 E C -1.145 175.460 176.600 0.008 0.000 0.972 60 E CA -0.857 55.544 56.400 0.002 0.000 0.804 60 E CB 0.648 30.350 29.700 0.003 0.000 1.110 60 E HN 0.538 nan 8.360 nan 0.000 0.394 61 I N 0.029 120.606 120.570 0.013 0.000 2.722 61 I HA 0.347 4.517 4.170 -0.000 0.000 0.295 61 I C -0.596 175.543 176.117 0.036 0.000 1.161 61 I CA -0.710 60.605 61.300 0.025 0.000 1.032 61 I CB 1.876 39.894 38.000 0.030 0.000 1.244 61 I HN 0.178 nan 8.210 nan 0.000 0.421 62 T N 6.094 120.673 114.554 0.041 0.000 2.817 62 T HA 0.671 5.021 4.350 -0.000 0.000 0.293 62 T C -0.215 174.529 174.700 0.073 0.000 0.964 62 T CA -0.282 61.845 62.100 0.045 0.000 1.085 62 T CB 0.612 69.500 68.868 0.033 0.000 0.921 62 T HN 0.706 nan 8.240 nan 0.000 0.502 63 L N 1.373 122.644 121.223 0.080 0.000 2.346 63 L HA 0.907 5.247 4.340 -0.000 0.000 0.276 63 L C -1.204 175.721 176.870 0.091 0.000 1.006 63 L CA -0.901 54.008 54.840 0.114 0.000 0.817 63 L CB 0.912 43.058 42.059 0.144 0.000 1.272 63 L HN 0.346 nan 8.230 nan 0.000 0.421 64 I N 2.722 123.367 120.570 0.126 0.000 2.603 64 I HA 0.904 5.074 4.170 -0.000 0.000 0.300 64 I C -0.082 176.106 176.117 0.119 0.000 1.017 64 I CA -0.556 60.810 61.300 0.111 0.000 1.098 64 I CB 2.128 40.197 38.000 0.115 0.000 1.279 64 I HN 0.921 nan 8.210 nan 0.000 0.437 65 A N 4.984 127.843 122.820 0.065 0.000 2.429 65 A HA 0.743 5.063 4.320 -0.000 0.000 0.289 65 A C -1.239 176.362 177.584 0.028 0.000 1.043 65 A CA -0.606 51.450 52.037 0.031 0.000 0.722 65 A CB 1.137 20.106 19.000 -0.053 0.000 1.243 65 A HN 0.682 nan 8.150 nan 0.000 0.415 66 Q N 2.293 122.125 119.800 0.052 0.000 2.397 66 Q HA 0.668 5.008 4.340 -0.000 0.000 0.260 66 Q C -0.142 175.876 176.000 0.030 0.000 1.002 66 Q CA -0.519 55.309 55.803 0.040 0.000 0.716 66 Q CB 1.776 30.550 28.738 0.061 0.000 1.258 66 Q HN 1.655 nan 8.270 nan 0.000 0.477 67 G N 0.968 109.773 108.800 0.009 0.000 2.325 67 G HA2 -0.029 3.931 3.960 -0.000 0.000 0.297 67 G HA3 -0.029 3.931 3.960 -0.000 0.000 0.297 67 G C -0.141 174.761 174.900 0.003 0.000 1.448 67 G CA -0.261 44.845 45.100 0.010 0.000 0.838 67 G HN 0.498 nan 8.290 nan 0.000 0.579 68 E N -0.376 119.830 120.200 0.011 0.000 2.200 68 E HA -0.269 4.081 4.350 -0.000 0.000 0.211 68 E C 0.831 177.436 176.600 0.008 0.000 1.048 68 E CA 2.160 58.568 56.400 0.013 0.000 0.851 68 E CB -0.090 29.623 29.700 0.022 0.000 0.747 68 E HN 0.518 nan 8.360 nan 0.000 0.462 69 D N -0.532 119.873 120.400 0.010 0.000 2.755 69 D HA -0.014 4.626 4.640 -0.000 0.000 0.257 69 D C 0.833 177.060 176.300 -0.122 0.000 1.291 69 D CA 0.077 54.068 54.000 -0.015 0.000 0.836 69 D CB -0.021 40.826 40.800 0.079 0.000 1.059 69 D HN 0.506 nan 8.370 nan 0.000 0.486 70 E N 0.216 120.359 120.200 -0.094 0.000 2.110 70 E HA -0.294 4.056 4.350 -0.000 0.000 0.193 70 E C 1.639 178.147 176.600 -0.154 0.000 0.988 70 E CA 0.833 57.158 56.400 -0.124 0.000 0.804 70 E CB -0.080 29.585 29.700 -0.059 0.000 0.745 70 E HN 0.140 nan 8.360 nan 0.000 0.458 71 Q N 1.005 120.739 119.800 -0.109 0.000 1.990 71 Q HA -0.171 4.169 4.340 -0.000 0.000 0.200 71 Q C 1.908 177.823 176.000 -0.142 0.000 0.980 71 Q CA 2.031 57.779 55.803 -0.093 0.000 0.832 71 Q CB 0.072 28.780 28.738 -0.049 0.000 0.897 71 Q HN 0.280 nan 8.270 nan 0.000 0.427 72 E N 0.312 120.424 120.200 -0.145 0.000 2.048 72 E HA -0.281 4.069 4.350 -0.000 0.000 0.202 72 E C 1.731 178.048 176.600 -0.473 0.000 1.021 72 E CA 1.531 57.838 56.400 -0.156 0.000 0.825 72 E CB -0.573 29.112 29.700 -0.026 0.000 0.756 72 E HN 0.447 nan 8.360 nan 0.000 0.454 73 A N 0.875 123.109 122.820 -0.977 0.000 1.849 73 A HA -0.266 4.054 4.320 -0.000 0.000 0.216 73 A C 2.251 179.450 177.584 -0.642 0.000 1.225 73 A CA 1.903 52.946 52.037 -1.657 0.000 0.653 73 A CB -1.232 17.110 19.000 -1.096 0.000 0.844 73 A HN 0.244 nan 8.150 nan 0.000 0.453 74 L N -0.308 120.710 121.223 -0.343 0.000 2.054 74 L HA -0.319 4.021 4.340 -0.000 0.000 0.220 74 L C 2.482 179.311 176.870 -0.069 0.000 1.081 74 L CA 2.760 57.518 54.840 -0.136 0.000 0.780 74 L CB -0.618 41.388 42.059 -0.088 0.000 0.893 74 L HN 0.684 nan 8.230 nan 0.000 0.438 75 E N -1.051 119.100 120.200 -0.081 0.000 2.068 75 E HA -0.304 4.046 4.350 -0.000 0.000 0.207 75 E C 2.227 178.850 176.600 0.038 0.000 1.032 75 E CA 1.768 58.160 56.400 -0.014 0.000 0.839 75 E CB -0.014 29.678 29.700 -0.013 0.000 0.758 75 E HN 0.267 nan 8.360 nan 0.000 0.457 76 K N 0.295 120.727 120.400 0.054 0.000 1.985 76 K HA -0.135 4.185 4.320 -0.000 0.000 0.210 76 K C 2.317 179.037 176.600 0.199 0.000 1.047 76 K CA 0.958 57.343 56.287 0.164 0.000 0.932 76 K CB -0.673 32.013 32.500 0.310 0.000 0.716 76 K HN 0.237 nan 8.250 nan 0.000 0.439 77 L N 0.458 121.780 121.223 0.165 0.000 1.944 77 L HA -0.250 4.090 4.340 -0.000 0.000 0.218 77 L C 2.615 179.649 176.870 0.273 0.000 1.075 77 L CA 1.856 56.859 54.840 0.271 0.000 0.767 77 L CB -1.062 41.135 42.059 0.230 0.000 0.890 77 L HN 0.182 nan 8.230 nan 0.000 0.434 78 A N 0.045 122.965 122.820 0.167 0.000 1.903 78 A HA -0.294 4.026 4.320 -0.000 0.000 0.219 78 A C 2.533 180.192 177.584 0.126 0.000 1.191 78 A CA 2.452 54.561 52.037 0.120 0.000 0.638 78 A CB -0.900 18.143 19.000 0.072 0.000 0.823 78 A HN 0.522 nan 8.150 nan 0.000 0.451 79 A N -1.482 121.418 122.820 0.134 0.000 1.892 79 A HA -0.206 4.114 4.320 -0.000 0.000 0.218 79 A C 2.175 179.856 177.584 0.162 0.000 1.188 79 A CA 1.924 54.037 52.037 0.126 0.000 0.631 79 A CB -0.991 18.085 19.000 0.127 0.000 0.822 79 A HN 0.851 nan 8.150 nan 0.000 0.447 80 Y N 0.474 120.821 120.300 0.077 0.000 2.070 80 Y HA -0.199 4.351 4.550 -0.000 0.000 0.280 80 Y C 2.331 178.231 175.900 0.000 0.000 1.148 80 Y CA 2.240 60.382 58.100 0.070 0.000 1.125 80 Y CB -0.352 38.204 38.460 0.160 0.000 0.975 80 Y HN 0.055 nan 8.280 nan 0.000 0.492 81 V N 1.137 121.215 119.914 0.273 0.000 2.720 81 V HA -0.276 3.844 4.120 -0.000 0.000 0.256 81 V C 2.024 178.105 176.094 -0.021 0.000 1.082 81 V CA 1.744 64.070 62.300 0.043 0.000 1.101 81 V CB -0.635 31.159 31.823 -0.048 0.000 0.693 81 V HN 0.507 nan 8.190 nan 0.000 0.479 82 Q N -0.492 119.314 119.800 0.010 0.000 2.488 82 Q HA -0.146 4.194 4.340 -0.000 0.000 0.211 82 Q C 1.735 177.712 176.000 -0.038 0.000 0.967 82 Q CA 1.009 56.807 55.803 -0.008 0.000 0.926 82 Q CB -0.119 28.628 28.738 0.015 0.000 0.992 82 Q HN 0.883 nan 8.270 nan 0.000 0.506 83 E N -0.218 119.935 120.200 -0.079 0.000 5.171 83 E HA -0.274 4.076 4.350 -0.000 0.000 0.184 83 E C -0.429 176.127 176.600 -0.073 0.000 1.101 83 E CA 1.623 57.960 56.400 -0.105 0.000 2.026 83 E CB -0.819 28.834 29.700 -0.079 0.000 1.810 83 E HN 0.495 nan 8.360 nan 0.000 0.414 84 E N 0.000 120.176 120.200 -0.039 0.000 2.725 84 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 84 E CA 0.000 56.388 56.400 -0.020 0.000 0.976 84 E CB 0.000 29.694 29.700 -0.009 0.000 0.812 84 E HN 0.000 nan 8.360 nan 0.000 0.440