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 1i77_1_A DATA FIRST_RESID 1 DATA SEQUENCE APAAPDKPLE FKGSQKTVMF PHAVHAKVEC VTCHHQVDGK ESFAKCGSSG DATA SEQUENCE CHDDLAGKQG EKSLYYVVHT KKELKHTNCI GCHSKVVEGK PELKKDLTAC DATA SEQUENCE AKSKCHP 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.374 177.584 -0.349 0.000 1.274 1 A CA 0.000 51.906 52.037 -0.218 0.000 0.836 1 A CB 0.000 18.873 19.000 -0.211 0.000 0.831 2 P HA 0.560 nan 4.420 nan 0.000 0.272 2 P C 0.116 177.175 177.300 -0.400 0.000 1.254 2 P CA 0.252 63.094 63.100 -0.430 0.000 0.795 2 P CB 0.434 31.846 31.700 -0.481 0.000 1.022 3 A N 0.261 122.917 122.820 -0.274 0.000 2.340 3 A HA 0.543 4.859 4.320 -0.007 0.000 0.268 3 A C 0.359 177.792 177.584 -0.253 0.000 1.100 3 A CA -0.254 51.653 52.037 -0.215 0.000 0.803 3 A CB -0.076 18.836 19.000 -0.147 0.000 1.043 3 A HN 0.737 nan 8.150 nan 0.000 0.488 4 A N 3.100 125.791 122.820 -0.215 0.000 2.409 4 A HA 0.561 4.877 4.320 -0.007 0.000 0.262 4 A C -2.168 175.231 177.584 -0.309 0.000 1.113 4 A CA -1.148 50.710 52.037 -0.299 0.000 0.790 4 A CB -0.758 18.152 19.000 -0.150 0.000 1.046 4 A HN 0.653 nan 8.150 nan 0.000 0.496 5 P HA 0.003 nan 4.420 nan 0.000 0.264 5 P C 0.139 177.369 177.300 -0.117 0.000 1.183 5 P CA 0.045 63.011 63.100 -0.224 0.000 0.763 5 P CB 0.617 32.214 31.700 -0.173 0.000 0.807 6 D N 2.307 122.676 120.400 -0.052 0.000 2.110 6 D HA -0.052 4.584 4.640 -0.007 0.000 0.202 6 D C 0.308 176.616 176.300 0.013 0.000 0.975 6 D CA 1.302 55.292 54.000 -0.016 0.000 0.839 6 D CB 0.218 41.007 40.800 -0.018 0.000 0.996 6 D HN 0.450 nan 8.370 nan 0.000 0.464 7 K N 1.126 121.539 120.400 0.021 0.000 2.090 7 K HA 0.375 4.691 4.320 -0.007 0.000 0.250 7 K C -2.477 174.163 176.600 0.068 0.000 1.004 7 K CA -1.653 54.655 56.287 0.035 0.000 0.919 7 K CB 0.512 33.029 32.500 0.029 0.000 1.045 7 K HN -0.171 nan 8.250 nan 0.000 0.471 8 P HA 0.004 nan 4.420 nan 0.000 0.268 8 P C -1.202 176.169 177.300 0.118 0.000 1.205 8 P CA -0.132 63.009 63.100 0.068 0.000 0.771 8 P CB 0.377 32.097 31.700 0.033 0.000 0.858 9 L N -0.812 120.524 121.223 0.187 0.000 2.301 9 L HA 0.605 4.941 4.340 -0.007 0.000 0.264 9 L C -0.222 176.778 176.870 0.216 0.000 1.016 9 L CA -0.786 54.169 54.840 0.192 0.000 0.821 9 L CB 0.830 43.020 42.059 0.218 0.000 1.346 9 L HN 0.187 nan 8.230 nan 0.000 0.429 10 E N 1.317 121.627 120.200 0.185 0.000 2.180 10 E HA 0.228 4.574 4.350 -0.007 0.000 0.283 10 E C -1.492 175.277 176.600 0.281 0.000 1.061 10 E CA -0.094 56.425 56.400 0.198 0.000 0.861 10 E CB 0.816 30.601 29.700 0.141 0.000 1.056 10 E HN 0.433 nan 8.360 nan 0.000 0.407 11 F N 4.789 124.795 119.950 0.094 0.000 2.308 11 F HA 0.303 4.828 4.527 -0.003 0.000 0.370 11 F C -0.479 175.355 175.800 0.057 0.000 1.100 11 F CA -1.374 56.659 58.000 0.055 0.000 1.108 11 F CB 0.309 39.324 39.000 0.026 0.000 1.293 11 F HN 0.170 nan 8.300 nan 0.000 0.478 12 K N 3.629 124.096 120.400 0.111 0.000 2.123 12 K HA 0.728 5.044 4.320 -0.007 0.000 0.259 12 K C 0.335 176.887 176.600 -0.080 0.000 0.960 12 K CA -0.865 55.422 56.287 0.000 0.000 0.872 12 K CB 1.882 34.423 32.500 0.068 0.000 1.079 12 K HN 0.716 nan 8.250 nan 0.000 0.440 13 G N -0.289 108.484 108.800 -0.044 0.000 2.857 13 G HA2 0.114 4.070 3.960 -0.007 0.000 0.217 13 G HA3 0.114 4.070 3.960 -0.007 0.000 0.217 13 G C 0.591 175.504 174.900 0.021 0.000 1.357 13 G CA -0.460 44.632 45.100 -0.013 0.000 1.033 13 G HN 0.558 nan 8.290 nan 0.000 0.571 14 S N -1.854 113.863 115.700 0.029 0.000 2.501 14 S HA 0.061 4.527 4.470 -0.007 0.000 0.220 14 S C 1.515 176.127 174.600 0.020 0.000 0.997 14 S CA 0.893 59.107 58.200 0.024 0.000 0.919 14 S CB 0.220 63.430 63.200 0.017 0.000 0.778 14 S HN 0.570 nan 8.310 nan 0.000 0.523 15 Q N -0.096 119.718 119.800 0.023 0.000 2.384 15 Q HA 0.341 4.677 4.340 -0.007 0.000 0.264 15 Q C -0.235 175.786 176.000 0.034 0.000 0.825 15 Q CA 0.199 56.015 55.803 0.021 0.000 0.984 15 Q CB 0.765 29.506 28.738 0.005 0.000 1.183 15 Q HN 0.355 nan 8.270 nan 0.000 0.537 16 K N 0.799 121.229 120.400 0.051 0.000 2.281 16 K HA 0.545 4.861 4.320 -0.007 0.000 0.242 16 K C -0.939 175.708 176.600 0.078 0.000 0.971 16 K CA -0.410 55.925 56.287 0.079 0.000 0.834 16 K CB 2.197 34.774 32.500 0.127 0.000 1.181 16 K HN -0.201 nan 8.250 nan 0.000 0.435 17 T N 1.045 115.655 114.554 0.093 0.000 2.824 17 T HA 0.354 4.700 4.350 -0.007 0.000 0.282 17 T C -0.908 173.854 174.700 0.104 0.000 0.993 17 T CA -0.636 61.516 62.100 0.088 0.000 0.967 17 T CB 1.432 70.352 68.868 0.087 0.000 0.960 17 T HN 0.149 nan 8.240 nan 0.000 0.441 18 V N 4.811 124.785 119.914 0.100 0.000 2.448 18 V HA 0.412 4.528 4.120 -0.007 0.000 0.295 18 V C -0.286 175.910 176.094 0.170 0.000 1.025 18 V CA -0.972 61.383 62.300 0.092 0.000 0.859 18 V CB 1.778 33.610 31.823 0.016 0.000 0.988 18 V HN 0.798 nan 8.190 nan 0.000 0.431 19 M N 5.511 125.190 119.600 0.133 0.000 2.194 19 M HA 0.314 4.790 4.480 -0.007 0.000 0.347 19 M C -0.690 175.712 176.300 0.170 0.000 1.439 19 M CA -0.162 55.224 55.300 0.145 0.000 1.131 19 M CB -0.095 32.554 32.600 0.082 0.000 1.733 19 M HN 0.562 nan 8.290 nan 0.000 0.467 20 F N 7.986 127.992 119.950 0.095 0.000 2.385 20 F HA 0.609 5.132 4.527 -0.006 0.000 0.360 20 F C -2.236 173.594 175.800 0.051 0.000 1.122 20 F CA -2.144 55.884 58.000 0.048 0.000 1.090 20 F CB 1.256 40.230 39.000 -0.042 0.000 1.150 20 F HN 0.332 nan 8.300 nan 0.000 0.472 21 P HA 0.276 nan 4.420 nan 0.000 0.304 21 P C -0.695 176.224 177.300 -0.635 0.000 1.366 21 P CA -0.233 62.563 63.100 -0.507 0.000 0.859 21 P CB 1.542 33.089 31.700 -0.255 0.000 0.961 22 H N 2.583 121.493 119.070 -0.267 0.000 2.403 22 H HA 0.012 4.564 4.556 -0.007 0.000 0.298 22 H C 2.164 177.505 175.328 0.021 0.000 1.059 22 H CA 2.258 58.300 56.048 -0.010 0.000 1.363 22 H CB -0.351 29.485 29.762 0.123 0.000 1.410 22 H HN 0.487 nan 8.280 nan 0.000 0.528 23 A N 0.328 123.201 122.820 0.089 0.000 1.903 23 A HA -0.214 4.101 4.320 -0.007 0.000 0.219 23 A C 2.485 180.055 177.584 -0.025 0.000 1.191 23 A CA 2.012 54.068 52.037 0.031 0.000 0.638 23 A CB -1.194 17.804 19.000 -0.004 0.000 0.823 23 A HN 0.353 nan 8.150 nan 0.000 0.451 24 V N -0.475 119.371 119.914 -0.114 0.000 2.759 24 V HA -0.174 3.942 4.120 -0.007 0.000 0.256 24 V C 1.470 177.372 176.094 -0.321 0.000 1.080 24 V CA 2.246 64.402 62.300 -0.240 0.000 1.101 24 V CB -0.907 30.700 31.823 -0.359 0.000 0.698 24 V HN 0.764 nan 8.190 nan 0.000 0.477 25 H N -0.631 118.412 119.070 -0.044 0.000 2.507 25 H HA 0.526 5.078 4.556 -0.006 0.000 0.294 25 H C 1.770 177.131 175.328 0.055 0.000 1.064 25 H CA 0.514 56.571 56.048 0.015 0.000 1.138 25 H CB 0.193 29.981 29.762 0.044 0.000 1.515 25 H HN 0.441 nan 8.280 nan 0.000 0.547 26 A N 0.850 123.735 122.820 0.109 0.000 2.070 26 A HA -0.165 4.151 4.320 -0.007 0.000 0.220 26 A C 1.909 179.546 177.584 0.087 0.000 1.159 26 A CA 1.248 53.346 52.037 0.103 0.000 0.656 26 A CB -0.100 18.935 19.000 0.059 0.000 0.800 26 A HN 0.313 nan 8.150 nan 0.000 0.453 27 K N -0.510 119.931 120.400 0.069 0.000 2.487 27 K HA 0.160 4.476 4.320 -0.007 0.000 0.192 27 K C -0.464 176.182 176.600 0.077 0.000 1.027 27 K CA -0.020 56.302 56.287 0.058 0.000 1.054 27 K CB 0.267 32.786 32.500 0.032 0.000 0.824 27 K HN 0.283 nan 8.250 nan 0.000 0.510 28 V N 2.635 122.617 119.914 0.113 0.000 2.407 28 V HA 0.077 4.193 4.120 -0.007 0.000 0.278 28 V C 0.160 176.326 176.094 0.119 0.000 1.037 28 V CA -0.706 61.666 62.300 0.119 0.000 0.900 28 V CB 1.193 33.113 31.823 0.162 0.000 0.983 28 V HN 0.178 nan 8.190 nan 0.000 0.459 29 E N 2.373 122.630 120.200 0.095 0.000 2.413 29 E HA -0.006 4.340 4.350 -0.007 0.000 0.263 29 E C 0.853 177.528 176.600 0.125 0.000 1.015 29 E CA -0.289 56.171 56.400 0.101 0.000 0.916 29 E CB 0.571 30.317 29.700 0.077 0.000 0.947 29 E HN 0.809 nan 8.360 nan 0.000 0.440 30 C N 2.195 121.599 119.300 0.174 0.000 2.385 30 C HA -0.185 4.271 4.460 -0.007 0.000 0.275 30 C C 2.543 177.634 174.990 0.168 0.000 1.207 30 C CA 0.601 59.777 59.018 0.263 0.000 1.760 30 C CB -0.828 27.135 27.740 0.372 0.000 2.051 30 C HN 0.751 nan 8.230 nan 0.000 0.467 31 V N 1.098 121.063 119.914 0.084 0.000 2.688 31 V HA -0.217 3.898 4.120 -0.007 0.000 0.256 31 V C 2.299 178.389 176.094 -0.008 0.000 1.084 31 V CA 2.590 64.890 62.300 0.001 0.000 1.103 31 V CB -0.794 31.031 31.823 0.004 0.000 0.688 31 V HN 0.716 nan 8.190 nan 0.000 0.480 32 T N -0.877 113.686 114.554 0.016 0.000 2.699 32 T HA -0.237 4.109 4.350 -0.007 0.000 0.268 32 T C 1.765 176.433 174.700 -0.054 0.000 1.036 32 T CA 2.152 64.254 62.100 0.003 0.000 1.147 32 T CB -0.435 68.444 68.868 0.018 0.000 0.862 32 T HN 0.697 nan 8.240 nan 0.000 0.446 33 C N -0.384 118.837 119.300 -0.131 0.000 2.469 33 C HA 0.150 4.606 4.460 -0.007 0.000 0.309 33 C C 1.305 176.068 174.990 -0.379 0.000 1.385 33 C CA -0.566 58.275 59.018 -0.295 0.000 1.890 33 C CB -0.628 26.817 27.740 -0.490 0.000 2.245 33 C HN 0.531 nan 8.230 nan 0.000 0.530 34 H N 2.436 121.360 119.070 -0.243 0.000 2.998 34 H HA 0.145 4.697 4.556 -0.007 0.000 0.241 34 H C 0.163 175.224 175.328 -0.445 0.000 1.852 34 H CA 0.160 55.958 56.048 -0.417 0.000 1.419 34 H CB -0.786 28.649 29.762 -0.544 0.000 1.793 34 H HN 0.714 nan 8.280 nan 0.000 0.553 35 H N -0.512 118.389 119.070 -0.281 0.000 2.852 35 H HA 0.102 4.654 4.556 -0.008 0.000 0.362 35 H C 0.128 175.276 175.328 -0.300 0.000 1.122 35 H CA -0.519 55.301 56.048 -0.380 0.000 1.419 35 H CB 0.665 29.933 29.762 -0.822 0.000 1.401 35 H HN 0.343 nan 8.280 nan 0.000 0.609 36 Q N 0.946 120.706 119.800 -0.067 0.000 2.432 36 Q HA 0.342 4.678 4.340 -0.007 0.000 0.264 36 Q C -0.736 175.310 176.000 0.076 0.000 1.035 36 Q CA -0.146 55.637 55.803 -0.034 0.000 0.908 36 Q CB 1.120 29.863 28.738 0.008 0.000 1.280 36 Q HN 0.477 nan 8.270 nan 0.000 0.455 37 V N 2.646 122.573 119.914 0.021 0.000 2.525 37 V HA 0.091 4.207 4.120 -0.007 0.000 0.299 37 V C -0.723 175.391 176.094 0.033 0.000 1.034 37 V CA -0.624 61.711 62.300 0.058 0.000 0.863 37 V CB 1.820 33.649 31.823 0.010 0.000 0.999 37 V HN 0.860 nan 8.190 nan 0.000 0.423 38 D N 4.208 124.636 120.400 0.047 0.000 2.708 38 D HA -0.190 4.446 4.640 -0.007 0.000 0.236 38 D C 1.356 177.671 176.300 0.025 0.000 1.146 38 D CA 1.766 55.785 54.000 0.032 0.000 0.662 38 D CB -0.984 39.828 40.800 0.020 0.000 1.059 38 D HN 1.474 nan 8.370 nan 0.000 0.428 39 G N -0.740 108.079 108.800 0.032 0.000 2.189 39 G HA2 -0.378 3.578 3.960 -0.007 0.000 0.267 39 G HA3 -0.378 3.578 3.960 -0.007 0.000 0.267 39 G C 0.350 175.258 174.900 0.014 0.000 0.975 39 G CA 1.118 46.232 45.100 0.025 0.000 0.644 39 G HN 0.533 nan 8.290 nan 0.000 0.537 40 K N 0.709 121.111 120.400 0.004 0.000 2.281 40 K HA 0.520 4.836 4.320 -0.007 0.000 0.242 40 K C 0.405 176.980 176.600 -0.041 0.000 0.971 40 K CA -0.611 55.671 56.287 -0.008 0.000 0.834 40 K CB 1.572 34.070 32.500 -0.004 0.000 1.181 40 K HN 0.508 nan 8.250 nan 0.000 0.435 41 E N 0.306 120.479 120.200 -0.045 0.000 2.404 41 E HA 0.163 4.509 4.350 -0.007 0.000 0.261 41 E C -0.715 175.782 176.600 -0.172 0.000 1.074 41 E CA -0.473 55.855 56.400 -0.121 0.000 0.917 41 E CB 1.162 30.850 29.700 -0.020 0.000 0.965 41 E HN 0.301 nan 8.360 nan 0.000 0.433 42 S N 1.882 117.342 115.700 -0.400 0.000 2.592 42 S HA 0.397 4.863 4.470 -0.007 0.000 0.275 42 S C -1.411 172.824 174.600 -0.608 0.000 1.169 42 S CA -0.791 57.211 58.200 -0.331 0.000 0.958 42 S CB 0.448 63.504 63.200 -0.241 0.000 1.095 42 S HN 0.537 nan 8.310 nan 0.000 0.471 43 F N 2.524 122.389 119.950 -0.143 0.000 2.764 43 F HA 0.502 5.024 4.527 -0.007 0.000 0.310 43 F C 1.142 176.876 175.800 -0.110 0.000 1.124 43 F CA -0.171 57.688 58.000 -0.235 0.000 1.252 43 F CB 0.492 39.286 39.000 -0.344 0.000 1.010 43 F HN 0.680 nan 8.300 nan 0.000 0.518 44 A N 0.704 123.545 122.820 0.035 0.000 2.406 44 A HA 0.281 4.597 4.320 -0.007 0.000 0.243 44 A C 0.600 178.214 177.584 0.050 0.000 1.082 44 A CA -0.448 51.611 52.037 0.037 0.000 0.786 44 A CB 0.347 19.351 19.000 0.006 0.000 1.029 44 A HN 0.272 nan 8.150 nan 0.000 0.495 45 K N 0.357 120.791 120.400 0.057 0.000 2.436 45 K HA 0.060 4.376 4.320 -0.007 0.000 0.275 45 K C 0.957 177.607 176.600 0.083 0.000 0.999 45 K CA -0.104 56.225 56.287 0.070 0.000 0.980 45 K CB 0.300 32.852 32.500 0.088 0.000 0.919 45 K HN 0.738 nan 8.250 nan 0.000 0.484 46 C N 1.741 121.106 119.300 0.108 0.000 2.401 46 C HA -0.116 4.340 4.460 -0.007 0.000 0.276 46 C C 2.057 177.198 174.990 0.252 0.000 1.233 46 C CA 1.108 60.248 59.018 0.202 0.000 1.753 46 C CB -0.967 26.924 27.740 0.252 0.000 2.029 46 C HN 1.017 nan 8.230 nan 0.000 0.478 47 G N 0.720 109.652 108.800 0.220 0.000 3.371 47 G HA2 0.272 4.228 3.960 -0.007 0.000 0.248 47 G HA3 0.272 4.228 3.960 -0.007 0.000 0.248 47 G C 0.460 175.423 174.900 0.104 0.000 1.161 47 G CA 0.501 45.704 45.100 0.171 0.000 0.796 47 G HN 0.635 nan 8.290 nan 0.000 0.539 48 S N -0.267 115.481 115.700 0.079 0.000 2.600 48 S HA 0.368 4.834 4.470 -0.007 0.000 0.265 48 S C 0.608 175.225 174.600 0.027 0.000 1.325 48 S CA -0.444 57.785 58.200 0.049 0.000 1.002 48 S CB 1.194 64.416 63.200 0.038 0.000 0.921 48 S HN 0.071 nan 8.310 nan 0.000 0.554 49 S N 1.346 117.058 115.700 0.021 0.000 2.626 49 S HA 0.413 4.879 4.470 -0.007 0.000 0.303 49 S C 1.504 176.101 174.600 -0.004 0.000 1.256 49 S CA 0.556 58.762 58.200 0.011 0.000 1.069 49 S CB -0.387 62.819 63.200 0.011 0.000 0.807 49 S HN 1.669 nan 8.310 nan 0.000 0.500 50 G N 1.562 110.354 108.800 -0.013 0.000 2.234 50 G HA2 -0.272 3.684 3.960 -0.007 0.000 0.235 50 G HA3 -0.272 3.684 3.960 -0.007 0.000 0.235 50 G C 0.615 175.476 174.900 -0.065 0.000 0.997 50 G CA 0.076 45.160 45.100 -0.028 0.000 0.623 50 G HN 0.713 nan 8.290 nan 0.000 0.514 51 C N -0.356 118.893 119.300 -0.085 0.000 2.144 51 C HA 0.588 5.044 4.460 -0.007 0.000 0.072 51 C C 1.080 175.887 174.990 -0.304 0.000 2.481 51 C CA -0.071 58.820 59.018 -0.211 0.000 1.786 51 C CB -0.320 27.340 27.740 -0.133 0.000 2.654 51 C HN 0.475 nan 8.230 nan 0.000 0.295 52 H N 1.936 121.056 119.070 0.085 0.000 2.553 52 H HA 0.140 4.691 4.556 -0.009 0.000 0.222 52 H C -0.171 175.206 175.328 0.082 0.000 1.779 52 H CA 0.152 56.258 56.048 0.096 0.000 1.241 52 H CB -0.662 29.172 29.762 0.120 0.000 1.647 52 H HN 0.640 nan 8.280 nan 0.000 0.523 53 D N -0.878 119.572 120.400 0.084 0.000 2.319 53 D HA -0.093 4.543 4.640 -0.007 0.000 0.230 53 D C 0.187 176.529 176.300 0.071 0.000 1.094 53 D CA -0.162 53.882 54.000 0.073 0.000 0.856 53 D CB 0.158 40.981 40.800 0.038 0.000 0.915 53 D HN 0.121 nan 8.370 nan 0.000 0.517 54 D N 0.852 121.305 120.400 0.089 0.000 2.428 54 D HA 0.099 4.735 4.640 -0.007 0.000 0.221 54 D C 0.679 177.030 176.300 0.086 0.000 1.123 54 D CA -0.479 53.564 54.000 0.071 0.000 0.869 54 D CB 0.655 41.496 40.800 0.067 0.000 1.032 54 D HN 0.102 nan 8.370 nan 0.000 0.506 55 L N 2.429 123.692 121.223 0.066 0.000 2.611 55 L HA 0.282 4.618 4.340 -0.007 0.000 0.229 55 L C 1.597 178.495 176.870 0.047 0.000 1.137 55 L CA 0.059 54.938 54.840 0.066 0.000 0.901 55 L CB 0.113 42.204 42.059 0.053 0.000 1.098 55 L HN 0.394 nan 8.230 nan 0.000 0.456 56 A N -0.232 122.605 122.820 0.028 0.000 2.026 56 A HA 0.391 4.707 4.320 -0.007 0.000 0.198 56 A C 1.336 178.897 177.584 -0.037 0.000 1.390 56 A CA 0.484 52.517 52.037 -0.007 0.000 0.915 56 A CB -0.240 18.753 19.000 -0.013 0.000 0.974 56 A HN 0.270 nan 8.150 nan 0.000 0.477 57 G N -0.135 108.657 108.800 -0.014 0.000 2.544 57 G HA2 0.398 4.354 3.960 -0.007 0.000 0.242 57 G HA3 0.398 4.354 3.960 -0.007 0.000 0.242 57 G C 0.229 175.110 174.900 -0.031 0.000 1.247 57 G CA -0.296 44.784 45.100 -0.034 0.000 0.840 57 G HN 0.336 nan 8.290 nan 0.000 0.578 58 K N -0.011 120.338 120.400 -0.086 0.000 2.374 58 K HA 0.128 4.444 4.320 -0.007 0.000 0.202 58 K C 0.435 177.114 176.600 0.133 0.000 1.040 58 K CA 0.234 56.481 56.287 -0.065 0.000 1.085 58 K CB 0.624 32.866 32.500 -0.430 0.000 0.873 58 K HN 0.552 nan 8.250 nan 0.000 0.539 59 Q N -0.193 119.610 119.800 0.005 0.000 2.421 59 Q HA 0.569 4.905 4.340 -0.007 0.000 0.280 59 Q C -0.501 175.337 176.000 -0.270 0.000 1.085 59 Q CA -1.034 54.659 55.803 -0.184 0.000 0.807 59 Q CB 2.560 31.195 28.738 -0.172 0.000 1.405 59 Q HN 0.171 nan 8.270 nan 0.000 0.419 60 G N 0.898 109.336 108.800 -0.604 0.000 2.629 60 G HA2 -0.200 3.756 3.960 -0.007 0.000 0.686 60 G HA3 -0.200 3.756 3.960 -0.007 0.000 0.686 60 G C 0.194 175.016 174.900 -0.130 0.000 1.232 60 G CA -0.171 44.734 45.100 -0.325 0.000 0.803 60 G HN 0.688 nan 8.290 nan 0.000 0.638 61 E N 0.123 120.332 120.200 0.014 0.000 2.153 61 E HA -0.140 4.206 4.350 -0.007 0.000 0.194 61 E C 1.998 178.784 176.600 0.310 0.000 0.988 61 E CA 1.416 57.937 56.400 0.203 0.000 0.811 61 E CB -0.092 29.697 29.700 0.147 0.000 0.746 61 E HN 0.476 nan 8.360 nan 0.000 0.466 62 K N 0.647 121.156 120.400 0.181 0.000 2.366 62 K HA 0.016 4.332 4.320 -0.007 0.000 0.198 62 K C 1.030 177.768 176.600 0.230 0.000 1.044 62 K CA 0.092 56.485 56.287 0.177 0.000 0.973 62 K CB -0.050 32.496 32.500 0.076 0.000 0.767 62 K HN -0.079 nan 8.250 nan 0.000 0.475 63 S N 1.772 117.608 115.700 0.226 0.000 2.481 63 S HA 0.058 4.524 4.470 -0.007 0.000 0.276 63 S C 1.155 175.918 174.600 0.271 0.000 1.247 63 S CA -0.481 57.858 58.200 0.231 0.000 1.053 63 S CB 0.431 63.768 63.200 0.229 0.000 0.925 63 S HN 0.141 nan 8.310 nan 0.000 0.491 64 L N 7.069 128.427 121.223 0.225 0.000 2.056 64 L HA 0.036 4.372 4.340 -0.007 0.000 0.207 64 L C 1.791 178.740 176.870 0.133 0.000 1.078 64 L CA 1.951 56.883 54.840 0.153 0.000 0.749 64 L CB -1.206 40.920 42.059 0.113 0.000 0.901 64 L HN 0.940 nan 8.230 nan 0.000 0.433 65 Y N -1.229 119.133 120.300 0.104 0.000 2.097 65 Y HA -0.390 4.159 4.550 -0.001 0.000 0.282 65 Y C 2.572 178.628 175.900 0.259 0.000 1.152 65 Y CA 2.371 60.579 58.100 0.180 0.000 1.136 65 Y CB -0.680 37.822 38.460 0.070 0.000 0.975 65 Y HN 0.368 nan 8.280 nan 0.000 0.498 66 Y N 0.664 121.131 120.300 0.279 0.000 2.097 66 Y HA -0.259 4.287 4.550 -0.007 0.000 0.282 66 Y C 2.560 178.467 175.900 0.011 0.000 1.152 66 Y CA 2.584 60.783 58.100 0.165 0.000 1.136 66 Y CB -0.944 37.607 38.460 0.151 0.000 0.975 66 Y HN 0.079 nan 8.280 nan 0.000 0.498 67 V N -2.750 117.104 119.914 -0.099 0.000 2.759 67 V HA -0.135 3.981 4.120 -0.007 0.000 0.256 67 V C 1.921 177.836 176.094 -0.298 0.000 1.080 67 V CA 1.527 63.658 62.300 -0.282 0.000 1.101 67 V CB -1.207 30.414 31.823 -0.337 0.000 0.698 67 V HN 0.266 nan 8.190 nan 0.000 0.477 68 V N 0.804 120.553 119.914 -0.274 0.000 2.500 68 V HA -0.039 4.077 4.120 -0.007 0.000 0.243 68 V C 2.327 178.099 176.094 -0.537 0.000 1.039 68 V CA 2.201 64.265 62.300 -0.393 0.000 1.053 68 V CB -0.687 30.846 31.823 -0.482 0.000 0.695 68 V HN 0.656 nan 8.190 nan 0.000 0.463 69 H N -1.547 117.262 119.070 -0.435 0.000 2.654 69 H HA 0.182 4.734 4.556 -0.006 0.000 0.264 69 H C 1.231 176.387 175.328 -0.286 0.000 0.954 69 H CA 0.489 56.301 56.048 -0.395 0.000 1.199 69 H CB 0.131 29.522 29.762 -0.618 0.000 1.446 69 H HN 0.275 nan 8.280 nan 0.000 0.516 70 T N 0.691 115.092 114.554 -0.255 0.000 2.926 70 T HA 0.023 4.369 4.350 -0.007 0.000 0.307 70 T C 1.025 175.625 174.700 -0.167 0.000 1.059 70 T CA -0.041 61.916 62.100 -0.238 0.000 1.122 70 T CB 0.534 69.071 68.868 -0.553 0.000 0.972 70 T HN 0.323 nan 8.240 nan 0.000 0.545 71 K N 2.307 122.660 120.400 -0.079 0.000 2.374 71 K HA 0.168 4.484 4.320 -0.007 0.000 0.196 71 K C 0.667 177.241 176.600 -0.042 0.000 1.023 71 K CA -0.030 56.227 56.287 -0.051 0.000 1.103 71 K CB 0.372 32.865 32.500 -0.012 0.000 0.848 71 K HN 0.485 nan 8.250 nan 0.000 0.528 72 K N 1.856 122.229 120.400 -0.046 0.000 2.276 72 K HA -0.007 4.309 4.320 -0.007 0.000 0.259 72 K C 0.036 176.613 176.600 -0.037 0.000 1.001 72 K CA 0.070 56.348 56.287 -0.015 0.000 0.927 72 K CB 0.536 33.056 32.500 0.034 0.000 0.969 72 K HN 0.067 nan 8.250 nan 0.000 0.490 73 E N 2.392 122.580 120.200 -0.020 0.000 2.217 73 E HA 0.034 4.380 4.350 -0.007 0.000 0.279 73 E C -0.877 175.699 176.600 -0.040 0.000 1.068 73 E CA -0.434 55.947 56.400 -0.031 0.000 0.882 73 E CB 0.408 30.095 29.700 -0.022 0.000 1.039 73 E HN 0.165 nan 8.360 nan 0.000 0.418 74 L N 4.394 125.578 121.223 -0.066 0.000 2.335 74 L HA 0.280 4.616 4.340 -0.007 0.000 0.268 74 L C 1.372 178.160 176.870 -0.137 0.000 1.016 74 L CA -0.182 54.607 54.840 -0.086 0.000 0.805 74 L CB 0.987 42.986 42.059 -0.100 0.000 1.311 74 L HN 0.572 nan 8.230 nan 0.000 0.456 75 K N -0.570 119.691 120.400 -0.231 0.000 2.148 75 K HA -0.025 4.291 4.320 -0.007 0.000 0.204 75 K C -0.215 176.047 176.600 -0.563 0.000 1.050 75 K CA 1.057 57.090 56.287 -0.423 0.000 0.942 75 K CB 0.180 32.328 32.500 -0.586 0.000 0.724 75 K HN 0.487 nan 8.250 nan 0.000 0.446 76 H N -0.707 118.296 119.070 -0.112 0.000 2.797 76 H HA 0.189 4.741 4.556 -0.007 0.000 0.372 76 H C -0.683 174.591 175.328 -0.091 0.000 1.168 76 H CA -0.723 55.262 56.048 -0.105 0.000 1.163 76 H CB 1.658 31.326 29.762 -0.158 0.000 1.778 76 H HN -0.121 nan 8.280 nan 0.000 0.551 77 T N 3.083 117.674 114.554 0.061 0.000 2.901 77 T HA 0.104 4.450 4.350 -0.007 0.000 0.301 77 T C 0.918 175.589 174.700 -0.048 0.000 1.012 77 T CA -0.409 61.687 62.100 -0.007 0.000 1.135 77 T CB 0.110 68.978 68.868 0.001 0.000 0.936 77 T HN 0.609 nan 8.240 nan 0.000 0.539 78 N N 0.806 119.449 118.700 -0.094 0.000 2.890 78 N HA 0.267 5.003 4.740 -0.007 0.000 0.317 78 N C 0.970 176.365 175.510 -0.192 0.000 1.355 78 N CA -0.949 52.008 53.050 -0.155 0.000 0.803 78 N CB 0.017 38.388 38.487 -0.193 0.000 1.465 78 N HN 0.476 nan 8.380 nan 0.000 0.591 79 C N -0.275 118.864 119.300 -0.268 0.000 2.418 79 C HA 0.009 4.465 4.460 -0.007 0.000 0.280 79 C C 2.651 177.384 174.990 -0.430 0.000 1.223 79 C CA 0.305 59.090 59.018 -0.388 0.000 1.736 79 C CB -1.137 26.360 27.740 -0.404 0.000 2.056 79 C HN 0.638 nan 8.230 nan 0.000 0.459 80 I N 1.747 122.129 120.570 -0.314 0.000 2.361 80 I HA -0.083 4.083 4.170 -0.007 0.000 0.251 80 I C 2.633 178.698 176.117 -0.086 0.000 1.133 80 I CA 1.934 63.125 61.300 -0.180 0.000 1.413 80 I CB -2.030 35.887 38.000 -0.137 0.000 1.073 80 I HN 0.460 nan 8.210 nan 0.000 0.424 81 G N -0.032 108.705 108.800 -0.105 0.000 2.480 81 G HA2 -0.322 3.633 3.960 -0.007 0.000 0.216 81 G HA3 -0.322 3.633 3.960 -0.007 0.000 0.216 81 G C 2.016 176.912 174.900 -0.005 0.000 1.200 81 G CA 1.035 46.102 45.100 -0.055 0.000 0.782 81 G HN 0.489 nan 8.290 nan 0.000 0.554 82 C N 0.112 119.414 119.300 0.003 0.000 2.446 82 C HA 0.014 4.470 4.460 -0.007 0.000 0.277 82 C C 2.531 177.621 174.990 0.166 0.000 1.275 82 C CA 1.344 60.407 59.018 0.074 0.000 1.727 82 C CB -1.459 26.338 27.740 0.095 0.000 2.010 82 C HN 0.607 nan 8.230 nan 0.000 0.486 83 H N -0.123 118.950 119.070 0.004 0.000 2.387 83 H HA -0.116 4.437 4.556 -0.006 0.000 0.299 83 H C 2.547 177.875 175.328 0.001 0.000 1.099 83 H CA 1.521 57.574 56.048 0.008 0.000 1.315 83 H CB 0.013 29.779 29.762 0.006 0.000 1.380 83 H HN 0.498 nan 8.280 nan 0.000 0.513 84 S N 0.443 116.218 115.700 0.124 0.000 2.382 84 S HA -0.106 4.360 4.470 -0.007 0.000 0.228 84 S C 1.917 176.542 174.600 0.042 0.000 1.027 84 S CA 1.020 59.258 58.200 0.063 0.000 0.991 84 S CB 0.018 63.240 63.200 0.037 0.000 0.823 84 S HN 0.405 nan 8.310 nan 0.000 0.469 85 K N 0.719 121.145 120.400 0.043 0.000 2.057 85 K HA -0.004 4.312 4.320 -0.007 0.000 0.206 85 K C 2.050 178.663 176.600 0.022 0.000 1.050 85 K CA 1.058 57.362 56.287 0.028 0.000 0.935 85 K CB -0.386 32.132 32.500 0.029 0.000 0.715 85 K HN 0.141 nan 8.250 nan 0.000 0.439 86 V N 1.661 121.591 119.914 0.027 0.000 2.287 86 V HA -0.220 3.896 4.120 -0.007 0.000 0.248 86 V C 2.313 178.399 176.094 -0.013 0.000 1.053 86 V CA 2.004 64.304 62.300 0.000 0.000 1.027 86 V CB -0.545 31.264 31.823 -0.025 0.000 0.646 86 V HN 0.290 nan 8.190 nan 0.000 0.447 87 V N -2.010 117.900 119.914 -0.007 0.000 3.305 87 V HA -0.090 4.026 4.120 -0.007 0.000 0.269 87 V C 1.959 178.052 176.094 -0.002 0.000 1.157 87 V CA 1.583 63.877 62.300 -0.010 0.000 1.157 87 V CB -0.751 31.070 31.823 -0.003 0.000 0.772 87 V HN 0.604 nan 8.190 nan 0.000 0.498 88 E N 1.466 121.668 120.200 0.003 0.000 2.106 88 E HA -0.014 4.332 4.350 -0.007 0.000 0.192 88 E C 2.204 178.804 176.600 -0.000 0.000 0.984 88 E CA 1.281 57.683 56.400 0.004 0.000 0.806 88 E CB -0.323 29.381 29.700 0.007 0.000 0.750 88 E HN 0.736 nan 8.360 nan 0.000 0.458 89 G N 0.375 109.173 108.800 -0.003 0.000 2.662 89 G HA2 -0.036 3.919 3.960 -0.007 0.000 0.212 89 G HA3 -0.036 3.919 3.960 -0.007 0.000 0.212 89 G C 0.579 175.473 174.900 -0.011 0.000 1.141 89 G CA -0.133 44.963 45.100 -0.006 0.000 0.797 89 G HN -0.026 nan 8.290 nan 0.000 0.531 90 K N 0.854 121.244 120.400 -0.015 0.000 2.762 90 K HA 0.252 4.568 4.320 -0.007 0.000 0.180 90 K C -2.137 174.451 176.600 -0.020 0.000 1.067 90 K CA -1.551 54.723 56.287 -0.021 0.000 0.973 90 K CB 2.413 34.894 32.500 -0.033 0.000 1.290 90 K HN -0.072 nan 8.250 nan 0.000 0.604 91 P HA -0.267 nan 4.420 nan 0.000 0.219 91 P C 1.109 178.403 177.300 -0.010 0.000 1.146 91 P CA 1.098 64.193 63.100 -0.008 0.000 0.808 91 P CB 0.234 31.931 31.700 -0.005 0.000 0.779 92 E N 0.278 120.470 120.200 -0.014 0.000 2.401 92 E HA -0.138 4.208 4.350 -0.007 0.000 0.199 92 E C 1.292 177.879 176.600 -0.021 0.000 1.023 92 E CA 0.993 57.384 56.400 -0.015 0.000 0.859 92 E CB -0.869 28.820 29.700 -0.017 0.000 0.780 92 E HN 0.329 nan 8.360 nan 0.000 0.523 93 L N 0.390 121.596 121.223 -0.029 0.000 2.667 93 L HA 0.204 4.540 4.340 -0.007 0.000 0.232 93 L C 2.396 179.247 176.870 -0.031 0.000 1.138 93 L CA -0.171 54.644 54.840 -0.041 0.000 0.921 93 L CB 0.006 42.024 42.059 -0.069 0.000 1.180 93 L HN 0.010 nan 8.230 nan 0.000 0.487 94 K N 1.278 121.670 120.400 -0.013 0.000 2.032 94 K HA -0.248 4.068 4.320 -0.007 0.000 0.209 94 K C 2.138 178.746 176.600 0.014 0.000 1.048 94 K CA 1.597 57.885 56.287 0.003 0.000 0.927 94 K CB 0.139 32.644 32.500 0.008 0.000 0.712 94 K HN 0.145 nan 8.250 nan 0.000 0.441 95 K N 0.303 120.710 120.400 0.012 0.000 2.001 95 K HA -0.153 4.163 4.320 -0.007 0.000 0.208 95 K C 1.613 178.229 176.600 0.025 0.000 1.048 95 K CA 1.912 58.213 56.287 0.023 0.000 0.932 95 K CB -0.060 32.451 32.500 0.019 0.000 0.715 95 K HN 0.155 nan 8.250 nan 0.000 0.437 96 D N 0.749 121.152 120.400 0.006 0.000 2.149 96 D HA -0.157 4.479 4.640 -0.007 0.000 0.198 96 D C 1.825 178.126 176.300 0.003 0.000 0.990 96 D CA 1.150 55.149 54.000 -0.002 0.000 0.839 96 D CB 0.064 40.846 40.800 -0.030 0.000 0.948 96 D HN 0.279 nan 8.370 nan 0.000 0.460 97 L N -0.420 120.796 121.223 -0.011 0.000 2.515 97 L HA 0.090 4.426 4.340 -0.007 0.000 0.223 97 L C 1.880 178.861 176.870 0.185 0.000 1.079 97 L CA 0.886 55.733 54.840 0.012 0.000 0.857 97 L CB 0.222 42.135 42.059 -0.242 0.000 1.050 97 L HN 0.051 nan 8.230 nan 0.000 0.476 98 T N -4.090 110.530 114.554 0.110 0.000 2.986 98 T HA 0.370 4.716 4.350 -0.007 0.000 0.264 98 T C 0.763 175.524 174.700 0.102 0.000 0.964 98 T CA 0.177 62.346 62.100 0.114 0.000 0.895 98 T CB 0.291 69.212 68.868 0.087 0.000 1.163 98 T HN 0.056 nan 8.240 nan 0.000 0.517 99 A N 0.593 123.469 122.820 0.093 0.000 2.445 99 A HA 0.442 4.758 4.320 -0.007 0.000 0.242 99 A C 1.601 179.270 177.584 0.142 0.000 1.075 99 A CA -0.358 51.736 52.037 0.096 0.000 0.777 99 A CB -0.203 18.842 19.000 0.075 0.000 1.013 99 A HN 0.587 nan 8.150 nan 0.000 0.493 100 C N 1.366 120.745 119.300 0.131 0.000 2.468 100 C HA 0.421 4.877 4.460 -0.007 0.000 0.277 100 C C 1.462 176.536 174.990 0.139 0.000 1.400 100 C CA 0.748 59.861 59.018 0.157 0.000 1.770 100 C CB -1.632 26.160 27.740 0.086 0.000 1.905 100 C HN 0.947 nan 8.230 nan 0.000 0.519 101 A N -0.413 122.473 122.820 0.109 0.000 2.449 101 A HA 0.648 4.964 4.320 -0.007 0.000 0.302 101 A C 0.055 177.694 177.584 0.091 0.000 1.048 101 A CA -0.266 51.827 52.037 0.093 0.000 0.708 101 A CB 0.709 19.736 19.000 0.046 0.000 1.274 101 A HN 0.162 nan 8.150 nan 0.000 0.410 102 K N -0.372 120.084 120.400 0.092 0.000 3.129 102 K HA -0.137 4.179 4.320 -0.007 0.000 0.273 102 K C 0.406 177.047 176.600 0.067 0.000 1.123 102 K CA 1.324 57.653 56.287 0.069 0.000 0.800 102 K CB -2.543 29.985 32.500 0.048 0.000 1.238 102 K HN 1.375 nan 8.250 nan 0.000 0.492 103 S N -1.205 114.549 115.700 0.090 0.000 2.768 103 S HA 0.538 5.003 4.470 -0.007 0.000 0.300 103 S C 1.114 175.743 174.600 0.049 0.000 1.122 103 S CA -0.975 57.266 58.200 0.068 0.000 0.995 103 S CB 1.794 65.046 63.200 0.088 0.000 1.195 103 S HN -0.012 nan 8.310 nan 0.000 0.547 104 K N -0.234 120.184 120.400 0.029 0.000 2.365 104 K HA 0.102 4.418 4.320 -0.007 0.000 0.199 104 K C 1.797 178.399 176.600 0.003 0.000 1.045 104 K CA 0.519 56.816 56.287 0.015 0.000 0.962 104 K CB -0.939 31.563 32.500 0.003 0.000 0.759 104 K HN 0.610 nan 8.250 nan 0.000 0.469 105 C N -0.183 119.099 119.300 -0.031 0.000 2.522 105 C HA 0.030 4.486 4.460 -0.007 0.000 0.280 105 C C 0.978 175.794 174.990 -0.291 0.000 1.303 105 C CA 0.083 58.994 59.018 -0.178 0.000 1.709 105 C CB -0.418 27.147 27.740 -0.292 0.000 2.071 105 C HN 0.366 nan 8.230 nan 0.000 0.492 106 H N 0.170 119.282 119.070 0.071 0.000 2.530 106 H HA 0.332 4.884 4.556 -0.006 0.000 0.246 106 H C -2.527 172.831 175.328 0.050 0.000 1.346 106 H CA -1.887 54.199 56.048 0.063 0.000 1.424 106 H CB -0.024 29.779 29.762 0.069 0.000 1.445 106 H HN 0.274 nan 8.280 nan 0.000 0.511 107 P HA 0.000 nan 4.420 nan 0.000 0.216 107 P CA 0.000 63.152 63.100 0.086 0.000 0.800 107 P CB 0.000 31.738 31.700 0.064 0.000 0.726