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 1s1i_1_9 DATA FIRST_RESID 9 DATA SEQUENCE ITGKYGVRYG SSLRRQVKKL EIQQHARYDC SFCGKKTVKR GAAGIWTCSC DATA SEQUENCE CKKTVAGGAY TVSTAAAATV RST 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 9 I HA 0.000 nan 4.170 nan 0.000 0.000 9 I C 0.000 176.069 176.117 -0.081 0.000 0.000 9 I CA 0.000 61.226 61.300 -0.124 0.000 0.000 9 I CB 0.000 37.936 38.000 -0.106 0.000 0.000 10 T N -1.137 113.372 114.554 -0.075 0.000 3.466 10 T HA 0.405 4.753 4.350 -0.003 0.000 0.129 10 T C 0.740 175.409 174.700 -0.051 0.000 0.752 10 T CA 0.548 62.619 62.100 -0.049 0.000 0.777 10 T CB 0.403 69.248 68.868 -0.037 0.000 1.036 10 T HN 0.357 nan 8.240 nan 0.000 0.252 11 G N 0.505 109.273 108.800 -0.053 0.000 2.379 11 G HA2 0.637 4.595 3.960 -0.003 0.000 0.327 11 G HA3 0.637 4.595 3.960 -0.003 0.000 0.327 11 G C -0.239 174.601 174.900 -0.100 0.000 1.145 11 G CA -0.517 44.552 45.100 -0.053 0.000 0.905 11 G HN 0.521 nan 8.290 nan 0.000 0.466 12 K N 0.361 120.650 120.400 -0.184 0.000 2.462 12 K HA 0.144 4.462 4.320 -0.003 0.000 0.201 12 K C -0.426 176.057 176.600 -0.197 0.000 1.268 12 K CA -0.087 56.069 56.287 -0.217 0.000 0.933 12 K CB 0.400 32.719 32.500 -0.302 0.000 1.162 12 K HN 0.504 nan 8.250 nan 0.000 0.527 13 Y N 0.981 121.256 120.300 -0.041 0.000 2.497 13 Y HA 0.077 4.626 4.550 -0.002 0.000 0.334 13 Y C 1.596 177.460 175.900 -0.061 0.000 1.199 13 Y CA 0.035 58.106 58.100 -0.047 0.000 1.425 13 Y CB 0.330 38.757 38.460 -0.055 0.000 1.291 13 Y HN 0.091 nan 8.280 nan 0.000 0.562 14 G N 1.735 110.595 108.800 0.101 0.000 2.752 14 G HA2 0.144 4.103 3.960 -0.003 0.000 0.209 14 G HA3 0.144 4.103 3.960 -0.003 0.000 0.209 14 G C -0.246 174.646 174.900 -0.013 0.000 1.392 14 G CA 0.815 45.928 45.100 0.021 0.000 0.873 14 G HN 0.642 nan 8.290 nan 0.000 0.586 15 V N -0.839 119.040 119.914 -0.059 0.000 2.444 15 V HA 0.836 4.955 4.120 -0.003 0.000 0.294 15 V C -0.239 175.687 176.094 -0.281 0.000 1.022 15 V CA -0.972 61.240 62.300 -0.147 0.000 0.850 15 V CB 1.373 33.120 31.823 -0.127 0.000 0.992 15 V HN 0.835 nan 8.190 nan 0.000 0.426 16 R N 3.455 123.707 120.500 -0.413 0.000 3.415 16 R HA 0.560 4.899 4.340 -0.003 0.000 0.229 16 R C -1.496 174.109 176.300 -1.158 0.000 1.651 16 R CA -0.816 54.943 56.100 -0.568 0.000 0.998 16 R CB 0.461 30.609 30.300 -0.254 0.000 1.805 16 R HN 0.552 nan 8.270 nan 0.000 0.534 17 Y N -0.145 120.141 120.300 -0.023 0.000 2.331 17 Y HA 0.563 5.112 4.550 -0.001 0.000 0.338 17 Y C 1.039 176.940 175.900 0.002 0.000 0.992 17 Y CA 0.244 58.338 58.100 -0.010 0.000 1.121 17 Y CB 1.851 40.300 38.460 -0.018 0.000 1.184 17 Y HN 0.817 nan 8.280 nan 0.000 0.469 18 G N 0.071 108.933 108.800 0.105 0.000 2.510 18 G HA2 0.328 4.287 3.960 -0.003 0.000 0.280 18 G HA3 0.328 4.287 3.960 -0.003 0.000 0.280 18 G C 0.329 175.285 174.900 0.094 0.000 1.386 18 G CA -0.162 44.979 45.100 0.069 0.000 1.047 18 G HN 0.828 nan 8.290 nan 0.000 0.527 19 S N -2.146 113.590 115.700 0.059 0.000 3.698 19 S HA -0.170 4.299 4.470 -0.003 0.000 0.338 19 S C 0.971 175.598 174.600 0.044 0.000 1.089 19 S CA 1.434 59.663 58.200 0.047 0.000 0.991 19 S CB -1.373 61.855 63.200 0.048 0.000 0.909 19 S HN 1.282 nan 8.310 nan 0.000 0.485 20 S N -1.684 114.044 115.700 0.046 0.000 5.659 20 S HA 0.277 4.745 4.470 -0.003 0.000 0.135 20 S C -1.027 173.601 174.600 0.046 0.000 1.128 20 S CA 0.119 58.344 58.200 0.042 0.000 1.392 20 S CB -0.040 63.187 63.200 0.044 0.000 1.926 20 S HN 0.316 nan 8.310 nan 0.000 0.537 21 L N 3.925 125.182 121.223 0.056 0.000 2.317 21 L HA 0.822 5.160 4.340 -0.003 0.000 0.281 21 L C 0.314 177.225 176.870 0.068 0.000 1.024 21 L CA 0.000 54.883 54.840 0.071 0.000 0.810 21 L CB 1.312 43.422 42.059 0.085 0.000 1.240 21 L HN 0.544 nan 8.230 nan 0.000 0.427 22 R N 2.239 122.778 120.500 0.065 0.000 4.500 22 R HA 0.115 4.454 4.340 -0.003 0.000 0.250 22 R C -0.940 175.376 176.300 0.027 0.000 0.893 22 R CA -0.768 55.357 56.100 0.042 0.000 0.656 22 R CB 0.116 30.438 30.300 0.036 0.000 2.002 22 R HN 0.328 nan 8.270 nan 0.000 0.384 23 R N 1.824 122.333 120.500 0.015 0.000 3.436 23 R HA 0.250 4.589 4.340 -0.003 0.000 0.247 23 R C 0.501 176.800 176.300 -0.001 0.000 1.434 23 R CA 0.330 56.431 56.100 0.003 0.000 1.543 23 R CB 0.414 30.711 30.300 -0.005 0.000 1.289 23 R HN 0.667 nan 8.270 nan 0.000 0.664 24 Q N -1.250 118.553 119.800 0.005 0.000 2.360 24 Q HA 0.171 4.509 4.340 -0.003 0.000 0.261 24 Q C -0.046 175.954 176.000 -0.000 0.000 0.802 24 Q CA -0.008 55.791 55.803 -0.007 0.000 0.983 24 Q CB 0.780 29.520 28.738 0.003 0.000 1.211 24 Q HN 0.065 nan 8.270 nan 0.000 0.523 25 V N 1.950 121.878 119.914 0.023 0.000 2.769 25 V HA 0.339 4.457 4.120 -0.003 0.000 0.312 25 V C -0.481 175.633 176.094 0.033 0.000 1.058 25 V CA -0.689 61.639 62.300 0.046 0.000 0.952 25 V CB 1.621 33.481 31.823 0.062 0.000 1.019 25 V HN 0.380 nan 8.190 nan 0.000 0.445 26 K N 1.433 121.858 120.400 0.040 0.000 3.274 26 K HA -0.168 4.151 4.320 -0.003 0.000 0.300 26 K C 0.501 177.097 176.600 -0.006 0.000 1.230 26 K CA 1.070 57.352 56.287 -0.009 0.000 0.884 26 K CB -0.930 31.553 32.500 -0.030 0.000 1.242 26 K HN 0.631 nan 8.250 nan 0.000 0.467 27 K N -1.206 119.200 120.400 0.010 0.000 2.524 27 K HA 0.123 4.441 4.320 -0.003 0.000 0.181 27 K C 1.011 177.596 176.600 -0.026 0.000 1.665 27 K CA 0.564 56.845 56.287 -0.010 0.000 1.037 27 K CB 0.129 32.616 32.500 -0.022 0.000 1.476 27 K HN 0.100 nan 8.250 nan 0.000 0.583 28 L N -0.041 121.183 121.223 0.001 0.000 2.046 28 L HA 0.134 4.472 4.340 -0.003 0.000 0.208 28 L C 0.094 176.976 176.870 0.020 0.000 1.077 28 L CA 1.883 56.705 54.840 -0.030 0.000 0.747 28 L CB -0.755 41.331 42.059 0.043 0.000 0.896 28 L HN 0.014 nan 8.230 nan 0.000 0.432 29 E N -1.622 118.641 120.200 0.106 0.000 2.532 29 E HA 0.105 4.453 4.350 -0.003 0.000 0.289 29 E C 0.333 177.052 176.600 0.198 0.000 1.165 29 E CA -0.319 56.158 56.400 0.129 0.000 0.926 29 E CB 0.706 30.497 29.700 0.151 0.000 1.164 29 E HN -0.034 nan 8.360 nan 0.000 0.436 30 I N 1.125 121.755 120.570 0.101 0.000 2.315 30 I HA -0.099 4.069 4.170 -0.003 0.000 0.248 30 I C 1.170 177.405 176.117 0.196 0.000 1.117 30 I CA 1.691 63.026 61.300 0.059 0.000 1.404 30 I CB -0.199 37.804 38.000 0.004 0.000 1.071 30 I HN 0.621 nan 8.210 nan 0.000 0.419 31 Q N 0.392 120.301 119.800 0.180 0.000 2.651 31 Q HA -0.136 4.202 4.340 -0.003 0.000 0.224 31 Q C 0.153 176.278 176.000 0.208 0.000 1.094 31 Q CA 0.325 56.255 55.803 0.211 0.000 1.018 31 Q CB 0.412 29.252 28.738 0.171 0.000 1.292 31 Q HN 0.334 nan 8.270 nan 0.000 0.588 32 Q N -0.502 119.358 119.800 0.100 0.000 2.489 32 Q HA -0.252 4.086 4.340 -0.003 0.000 0.259 32 Q C -0.775 175.060 176.000 -0.275 0.000 0.934 32 Q CA 1.946 57.700 55.803 -0.082 0.000 1.131 32 Q CB -1.840 26.865 28.738 -0.055 0.000 1.472 32 Q HN 0.804 nan 8.270 nan 0.000 0.560 33 H N -3.876 115.220 119.070 0.044 0.000 3.420 33 H HA 0.520 5.074 4.556 -0.003 0.000 0.226 33 H C 0.215 175.541 175.328 -0.003 0.000 0.994 33 H CA 0.085 56.142 56.048 0.017 0.000 1.031 33 H CB 0.243 30.008 29.762 0.006 0.000 1.190 33 H HN 0.250 nan 8.280 nan 0.000 0.686 34 A N 2.260 125.161 122.820 0.135 0.000 2.406 34 A HA 0.353 4.671 4.320 -0.003 0.000 0.243 34 A C 0.501 177.929 177.584 -0.260 0.000 1.082 34 A CA -0.385 51.621 52.037 -0.052 0.000 0.786 34 A CB 0.124 19.091 19.000 -0.055 0.000 1.029 34 A HN 0.468 nan 8.150 nan 0.000 0.495 35 R N 0.366 120.606 120.500 -0.434 0.000 2.438 35 R HA 0.461 4.799 4.340 -0.003 0.000 0.287 35 R C -1.694 174.067 176.300 -0.897 0.000 1.077 35 R CA 0.107 55.956 56.100 -0.419 0.000 1.034 35 R CB 0.267 30.410 30.300 -0.263 0.000 0.993 35 R HN 0.561 nan 8.270 nan 0.000 0.459 36 Y N 0.683 120.958 120.300 -0.042 0.000 2.512 36 Y HA 0.138 4.687 4.550 -0.003 0.000 0.348 36 Y C -0.379 175.511 175.900 -0.017 0.000 0.990 36 Y CA -1.254 56.819 58.100 -0.045 0.000 1.033 36 Y CB 1.760 40.166 38.460 -0.089 0.000 1.259 36 Y HN 0.765 nan 8.280 nan 0.000 0.461 37 D N 0.668 121.178 120.400 0.183 0.000 2.424 37 D HA 0.036 4.674 4.640 -0.003 0.000 0.244 37 D C 0.078 176.450 176.300 0.119 0.000 1.134 37 D CA -0.114 53.947 54.000 0.101 0.000 0.881 37 D CB 1.215 42.060 40.800 0.073 0.000 1.191 37 D HN 0.462 nan 8.370 nan 0.000 0.445 38 C N 2.271 121.627 119.300 0.093 0.000 2.500 38 C HA 0.198 4.657 4.460 -0.003 0.000 0.367 38 C C 2.348 177.399 174.990 0.101 0.000 1.283 38 C CA 0.027 59.118 59.018 0.122 0.000 2.456 38 C CB 0.645 28.463 27.740 0.130 0.000 2.457 38 C HN 0.867 nan 8.230 nan 0.000 0.632 39 S N 1.613 117.389 115.700 0.126 0.000 2.343 39 S HA -0.117 4.352 4.470 -0.003 0.000 0.219 39 S C 0.503 175.169 174.600 0.110 0.000 1.033 39 S CA 1.135 59.402 58.200 0.111 0.000 1.014 39 S CB -0.372 62.903 63.200 0.125 0.000 0.915 39 S HN 0.702 nan 8.310 nan 0.000 0.435 40 F N 1.693 121.664 119.950 0.035 0.000 2.309 40 F HA 0.453 4.978 4.527 -0.003 0.000 0.366 40 F C 0.527 176.343 175.800 0.027 0.000 1.104 40 F CA -0.253 57.762 58.000 0.025 0.000 1.179 40 F CB 0.516 39.527 39.000 0.018 0.000 1.437 40 F HN 0.519 nan 8.300 nan 0.000 0.528 41 C N 1.330 120.428 119.300 -0.337 0.000 6.061 41 C HA 0.194 4.652 4.460 -0.003 0.000 0.239 41 C C 1.733 176.624 174.990 -0.166 0.000 0.565 41 C CA -0.032 58.858 59.018 -0.212 0.000 2.362 41 C CB -0.716 27.031 27.740 0.011 0.000 1.501 41 C HN 1.607 nan 8.230 nan 0.000 0.318 42 G N 2.082 110.823 108.800 -0.098 0.000 2.186 42 G HA2 -0.356 3.603 3.960 -0.003 0.000 0.266 42 G HA3 -0.356 3.603 3.960 -0.003 0.000 0.266 42 G C 0.632 175.508 174.900 -0.040 0.000 0.982 42 G CA 1.621 46.682 45.100 -0.065 0.000 0.670 42 G HN 0.860 nan 8.290 nan 0.000 0.533 43 K N -0.270 120.114 120.400 -0.028 0.000 1.973 43 K HA 0.152 4.471 4.320 -0.003 0.000 0.212 43 K C 2.123 178.714 176.600 -0.016 0.000 1.047 43 K CA 1.878 58.154 56.287 -0.019 0.000 0.937 43 K CB -0.131 32.368 32.500 -0.003 0.000 0.721 43 K HN 0.394 nan 8.250 nan 0.000 0.440 44 K N -1.065 119.332 120.400 -0.005 0.000 1.317 44 K HA -0.094 4.224 4.320 -0.003 0.000 0.092 44 K C -1.010 175.581 176.600 -0.015 0.000 2.323 44 K CA 1.049 57.320 56.287 -0.027 0.000 0.990 44 K CB -1.258 31.214 32.500 -0.048 0.000 2.612 44 K HN 0.381 nan 8.250 nan 0.000 0.377 45 T N 0.850 115.410 114.554 0.010 0.000 2.779 45 T HA 0.588 4.936 4.350 -0.003 0.000 0.296 45 T C 0.075 174.812 174.700 0.062 0.000 0.938 45 T CA -0.104 62.011 62.100 0.025 0.000 1.119 45 T CB 1.404 70.290 68.868 0.030 0.000 0.891 45 T HN 0.187 nan 8.240 nan 0.000 0.526 46 V N 2.086 122.043 119.914 0.072 0.000 3.077 46 V HA 0.835 4.953 4.120 -0.003 0.000 0.299 46 V C -1.906 174.249 176.094 0.102 0.000 1.276 46 V CA -0.905 61.470 62.300 0.125 0.000 0.993 46 V CB 2.632 34.553 31.823 0.164 0.000 1.076 46 V HN 1.204 nan 8.190 nan 0.000 0.434 47 K N 4.532 125.018 120.400 0.143 0.000 2.561 47 K HA 0.540 4.859 4.320 -0.003 0.000 0.254 47 K C -0.976 175.739 176.600 0.192 0.000 0.942 47 K CA -0.637 55.710 56.287 0.101 0.000 0.818 47 K CB 1.382 33.927 32.500 0.076 0.000 1.306 47 K HN 0.750 nan 8.250 nan 0.000 0.435 48 R N 2.680 123.250 120.500 0.116 0.000 2.296 48 R HA 0.448 4.786 4.340 -0.003 0.000 0.323 48 R C 0.282 176.738 176.300 0.261 0.000 1.067 48 R CA -0.321 55.976 56.100 0.328 0.000 0.946 48 R CB 0.145 30.518 30.300 0.121 0.000 0.991 48 R HN 0.636 nan 8.270 nan 0.000 0.448 49 G N 1.708 110.680 108.800 0.286 0.000 2.611 49 G HA2 0.382 4.340 3.960 -0.003 0.000 0.273 49 G HA3 0.382 4.340 3.960 -0.003 0.000 0.273 49 G C -0.454 174.535 174.900 0.147 0.000 1.305 49 G CA -0.307 44.881 45.100 0.147 0.000 1.010 49 G HN 0.883 nan 8.290 nan 0.000 0.509 50 A N -0.969 121.902 122.820 0.084 0.000 2.498 50 A HA 0.643 4.962 4.320 -0.003 0.000 0.239 50 A C 1.140 178.773 177.584 0.081 0.000 1.068 50 A CA 1.050 53.135 52.037 0.079 0.000 0.766 50 A CB -0.697 18.332 19.000 0.049 0.000 1.003 50 A HN 2.778 nan 8.150 nan 0.000 0.497 51 A N 0.847 123.730 122.820 0.106 0.000 4.772 51 A HA 0.246 4.564 4.320 -0.003 0.000 0.553 51 A C 0.924 178.598 177.584 0.150 0.000 1.107 51 A CA 0.296 52.391 52.037 0.097 0.000 0.419 51 A CB -1.433 17.583 19.000 0.026 0.000 3.151 51 A HN 2.710 nan 8.150 nan 0.000 0.491 52 G N -0.544 108.312 108.800 0.093 0.000 2.789 52 G HA2 0.505 4.463 3.960 -0.003 0.000 0.281 52 G HA3 0.505 4.463 3.960 -0.003 0.000 0.281 52 G C -0.062 174.415 174.900 -0.706 0.000 0.708 52 G CA 0.915 46.008 45.100 -0.012 0.000 2.067 52 G HN 1.628 nan 8.290 nan 0.000 0.554 53 I N 2.003 122.047 120.570 -0.876 0.000 2.710 53 I HA 0.645 4.813 4.170 -0.003 0.000 0.290 53 I C -2.038 173.745 176.117 -0.557 0.000 1.318 53 I CA -1.099 59.637 61.300 -0.941 0.000 1.045 53 I CB 2.000 39.764 38.000 -0.394 0.000 1.307 53 I HN 0.557 nan 8.210 nan 0.000 0.424 54 W N 4.951 126.241 121.300 -0.016 0.000 3.464 54 W HA 0.725 5.383 4.660 -0.003 0.000 0.292 54 W C -1.569 174.953 176.519 0.004 0.000 1.262 54 W CA -0.735 56.606 57.345 -0.007 0.000 1.202 54 W CB 0.368 29.822 29.460 -0.010 0.000 1.334 54 W HN 0.718 nan 8.180 nan 0.000 0.561 55 T N -1.417 113.281 114.554 0.240 0.000 2.775 55 T HA 0.458 4.806 4.350 -0.003 0.000 0.320 55 T C 0.635 175.415 174.700 0.133 0.000 1.597 55 T CA -0.173 62.028 62.100 0.169 0.000 1.022 55 T CB 0.533 69.443 68.868 0.069 0.000 1.485 55 T HN 2.287 nan 8.240 nan 0.000 0.494 56 C N 0.115 119.486 119.300 0.119 0.000 2.650 56 C HA -0.251 4.208 4.460 -0.003 0.000 0.148 56 C C 1.893 176.930 174.990 0.078 0.000 1.104 56 C CA 2.585 61.658 59.018 0.092 0.000 1.084 56 C CB -2.222 25.561 27.740 0.072 0.000 3.217 56 C HN 3.018 nan 8.230 nan 0.000 1.005 57 S N -1.684 114.053 115.700 0.062 0.000 2.857 57 S HA -0.197 4.272 4.470 -0.003 0.000 0.268 57 S C -0.094 174.530 174.600 0.040 0.000 1.297 57 S CA 1.431 59.659 58.200 0.047 0.000 1.280 57 S CB -1.895 61.332 63.200 0.046 0.000 1.562 57 S HN 2.376 nan 8.310 nan 0.000 0.661 58 C N -0.307 119.021 119.300 0.047 0.000 3.247 58 C HA 0.570 5.029 4.460 -0.003 0.000 0.375 58 C C 0.768 175.795 174.990 0.062 0.000 1.102 58 C CA -0.431 58.614 59.018 0.045 0.000 1.227 58 C CB 0.380 28.142 27.740 0.037 0.000 1.586 58 C HN 1.497 nan 8.230 nan 0.000 0.544 59 C N 4.173 123.512 119.300 0.066 0.000 3.268 59 C HA -0.102 4.356 4.460 -0.003 0.000 0.277 59 C C 0.861 175.898 174.990 0.077 0.000 1.259 59 C CA 0.427 59.498 59.018 0.089 0.000 2.353 59 C CB -1.757 26.070 27.740 0.144 0.000 1.482 59 C HN 1.000 nan 8.230 nan 0.000 0.513 60 K N 3.080 123.511 120.400 0.052 0.000 2.367 60 K HA 0.110 4.428 4.320 -0.003 0.000 0.275 60 K C 0.449 177.070 176.600 0.034 0.000 1.125 60 K CA 0.997 57.308 56.287 0.040 0.000 1.133 60 K CB 0.226 32.741 32.500 0.025 0.000 0.875 60 K HN 0.870 nan 8.250 nan 0.000 0.467 61 K N 1.454 121.879 120.400 0.043 0.000 2.261 61 K HA 0.518 4.836 4.320 -0.003 0.000 0.242 61 K C -0.718 175.887 176.600 0.009 0.000 1.083 61 K CA -0.655 55.648 56.287 0.028 0.000 0.880 61 K CB 0.815 33.349 32.500 0.056 0.000 1.353 61 K HN 0.649 nan 8.250 nan 0.000 0.486 62 T N -2.466 112.075 114.554 -0.021 0.000 2.952 62 T HA 0.585 4.933 4.350 -0.003 0.000 0.305 62 T C -1.035 173.601 174.700 -0.106 0.000 1.064 62 T CA -0.751 61.309 62.100 -0.067 0.000 1.008 62 T CB 1.233 70.052 68.868 -0.081 0.000 1.078 62 T HN 0.298 nan 8.240 nan 0.000 0.459 63 V N 2.000 121.788 119.914 -0.211 0.000 2.623 63 V HA 0.786 4.904 4.120 -0.003 0.000 0.304 63 V C 0.540 176.337 176.094 -0.495 0.000 1.054 63 V CA -1.044 61.112 62.300 -0.241 0.000 0.882 63 V CB 1.629 33.393 31.823 -0.098 0.000 1.002 63 V HN 1.370 nan 8.190 nan 0.000 0.424 64 A N 3.197 125.815 122.820 -0.337 0.000 2.407 64 A HA 0.873 5.192 4.320 -0.003 0.000 0.248 64 A C 0.649 178.023 177.584 -0.350 0.000 1.082 64 A CA 0.716 52.523 52.037 -0.384 0.000 0.785 64 A CB 0.609 19.488 19.000 -0.202 0.000 1.020 64 A HN 1.408 nan 8.150 nan 0.000 0.489 65 G N -0.618 107.949 108.800 -0.388 0.000 2.753 65 G HA2 0.619 4.578 3.960 -0.003 0.000 0.303 65 G HA3 0.619 4.578 3.960 -0.003 0.000 0.303 65 G C -0.403 174.626 174.900 0.216 0.000 1.242 65 G CA -0.006 45.189 45.100 0.158 0.000 0.810 65 G HN 1.469 nan 8.290 nan 0.000 0.515 66 G N -0.576 108.464 108.800 0.401 0.000 2.782 66 G HA2 0.753 4.711 3.960 -0.003 0.000 0.289 66 G HA3 0.753 4.711 3.960 -0.003 0.000 0.289 66 G C 0.437 175.362 174.900 0.042 0.000 1.463 66 G CA 1.128 46.323 45.100 0.158 0.000 1.019 66 G HN 2.147 nan 8.290 nan 0.000 0.536 67 A N 2.372 125.300 122.820 0.180 0.000 6.182 67 A HA -0.017 4.301 4.320 -0.003 0.000 0.285 67 A C 0.667 178.139 177.584 -0.186 0.000 1.979 67 A CA 1.040 53.142 52.037 0.109 0.000 0.740 67 A CB -1.630 17.515 19.000 0.242 0.000 1.172 67 A HN 2.461 nan 8.150 nan 0.000 0.388 68 Y N -0.603 119.679 120.300 -0.030 0.000 3.073 68 Y HA 0.317 4.866 4.550 -0.002 0.000 0.343 68 Y C 1.022 176.777 175.900 -0.243 0.000 1.274 68 Y CA 1.090 59.103 58.100 -0.144 0.000 1.554 68 Y CB -1.117 37.301 38.460 -0.071 0.000 1.250 68 Y HN 2.773 nan 8.280 nan 0.000 0.622 69 T N 0.393 114.550 114.554 -0.661 0.000 0.564 69 T HA -0.211 4.137 4.350 -0.003 0.000 0.771 69 T C 0.163 174.341 174.700 -0.870 0.000 0.992 69 T CA 0.092 61.764 62.100 -0.714 0.000 4.064 69 T CB -1.450 67.091 68.868 -0.545 0.000 2.295 69 T HN 2.023 nan 8.240 nan 0.000 0.396 70 V N 3.160 122.520 119.914 -0.924 0.000 2.261 70 V HA 0.079 4.197 4.120 -0.003 0.000 0.246 70 V C 1.794 177.819 176.094 -0.115 0.000 1.047 70 V CA 2.631 64.528 62.300 -0.672 0.000 1.015 70 V CB -0.561 30.991 31.823 -0.451 0.000 0.642 70 V HN 1.802 nan 8.190 nan 0.000 0.446 71 S N -0.348 115.215 115.700 -0.228 0.000 2.652 71 S HA 0.582 5.050 4.470 -0.003 0.000 0.270 71 S C -0.108 174.406 174.600 -0.142 0.000 1.243 71 S CA -0.066 58.066 58.200 -0.112 0.000 0.999 71 S CB 1.627 64.760 63.200 -0.112 0.000 0.973 71 S HN 0.589 nan 8.310 nan 0.000 0.544 72 T N 0.364 114.875 114.554 -0.071 0.000 2.812 72 T HA 0.761 5.109 4.350 -0.003 0.000 0.294 72 T C -0.121 174.566 174.700 -0.022 0.000 1.159 72 T CA -0.374 61.688 62.100 -0.063 0.000 1.008 72 T CB 1.211 70.057 68.868 -0.037 0.000 1.289 72 T HN 1.065 nan 8.240 nan 0.000 0.514 73 A N 0.278 123.100 122.820 0.003 0.000 2.313 73 A HA 0.668 4.987 4.320 -0.003 0.000 0.261 73 A C 1.168 178.759 177.584 0.011 0.000 1.090 73 A CA 0.234 52.277 52.037 0.010 0.000 0.807 73 A CB -0.904 18.110 19.000 0.022 0.000 1.055 73 A HN 2.204 nan 8.150 nan 0.000 0.492 74 A N -1.526 121.300 122.820 0.010 0.000 2.872 74 A HA 0.146 4.465 4.320 -0.003 0.000 0.273 74 A C 0.872 178.461 177.584 0.008 0.000 1.442 74 A CA 2.022 54.066 52.037 0.011 0.000 0.801 74 A CB -1.783 17.226 19.000 0.015 0.000 1.031 74 A HN 2.650 nan 8.150 nan 0.000 0.582 75 A N -1.113 121.710 122.820 0.005 0.000 1.770 75 A HA 0.837 5.155 4.320 -0.003 0.000 0.169 75 A C 1.108 178.695 177.584 0.005 0.000 1.750 75 A CA 0.570 52.610 52.037 0.005 0.000 1.687 75 A CB -0.699 18.301 19.000 0.001 0.000 1.516 75 A HN 2.188 nan 8.150 nan 0.000 0.956 76 A N 1.159 123.979 122.820 -0.000 0.000 2.655 76 A HA 0.539 4.858 4.320 -0.003 0.000 0.297 76 A C 0.607 178.192 177.584 0.003 0.000 1.461 76 A CA 1.162 53.200 52.037 0.002 0.000 1.146 76 A CB -1.397 17.601 19.000 -0.003 0.000 1.108 76 A HN 1.585 nan 8.150 nan 0.000 0.550 77 T N -2.111 112.446 114.554 0.005 0.000 2.558 77 T HA 0.171 4.519 4.350 -0.003 0.000 0.223 77 T C 0.138 174.842 174.700 0.006 0.000 1.344 77 T CA 0.366 62.469 62.100 0.006 0.000 1.124 77 T CB -0.688 68.184 68.868 0.006 0.000 2.089 77 T HN 1.338 nan 8.240 nan 0.000 0.420 78 V N 1.739 121.656 119.914 0.006 0.000 2.324 78 V HA 0.821 4.939 4.120 -0.003 0.000 0.244 78 V C -0.025 176.073 176.094 0.006 0.000 1.144 78 V CA -0.121 62.182 62.300 0.006 0.000 1.158 78 V CB -1.591 30.236 31.823 0.005 0.000 1.254 78 V HN 0.888 nan 8.190 nan 0.000 0.492 79 R N 2.354 122.859 120.500 0.007 0.000 3.263 79 R HA 0.536 4.875 4.340 -0.003 0.000 0.262 79 R C -0.040 176.266 176.300 0.009 0.000 0.996 79 R CA 0.055 56.160 56.100 0.008 0.000 0.858 79 R CB 0.516 30.822 30.300 0.009 0.000 1.538 79 R HN 0.738 nan 8.270 nan 0.000 0.419 80 S N -0.440 115.267 115.700 0.012 0.000 2.573 80 S HA 0.122 4.590 4.470 -0.003 0.000 0.277 80 S C 0.559 175.166 174.600 0.012 0.000 1.346 80 S CA -0.150 58.058 58.200 0.013 0.000 1.034 80 S CB 1.009 64.220 63.200 0.018 0.000 0.879 80 S HN 0.506 nan 8.310 nan 0.000 0.528 81 T N 0.000 114.561 114.554 0.011 0.000 3.816 81 T HA 0.000 4.348 4.350 -0.003 0.000 0.228 81 T CA 0.000 62.106 62.100 0.010 0.000 1.349 81 T CB 0.000 68.873 68.868 0.009 0.000 0.612 81 T HN 0.000 nan 8.240 nan 0.000 0.658