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 2zzs_1_L DATA FIRST_RESID 22 DATA SEQUENCE GDAAAGQAKA AVCAACHGAD GNATIPGYPN LKGQNEQYIV SSIKAYKNKE DATA SEQUENCE RSGGLAAVMQ AQASLLSDDD IANLAAYYSS L 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 22 G HA2 0.000 nan 3.960 nan 0.000 0.244 22 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 22 G C 0.000 174.917 174.900 0.028 0.000 0.946 22 G CA 0.000 45.118 45.100 0.029 0.000 0.502 23 D N 0.120 120.535 120.400 0.025 0.000 2.414 23 D HA 0.581 5.222 4.640 0.000 0.000 0.232 23 D C 1.177 177.493 176.300 0.026 0.000 1.070 23 D CA 0.177 54.188 54.000 0.019 0.000 0.839 23 D CB 1.525 42.329 40.800 0.007 0.000 1.079 23 D HN 0.544 nan 8.370 nan 0.000 0.521 24 A N 3.858 126.704 122.820 0.043 0.000 1.933 24 A HA -0.001 4.319 4.320 0.000 0.000 0.218 24 A C 2.060 179.666 177.584 0.037 0.000 1.175 24 A CA 1.786 53.873 52.037 0.084 0.000 0.628 24 A CB -0.489 18.573 19.000 0.102 0.000 0.814 24 A HN 0.638 nan 8.150 nan 0.000 0.444 25 A N -0.043 122.776 122.820 -0.002 0.000 1.877 25 A HA 0.156 4.476 4.320 0.000 0.000 0.216 25 A C 2.516 180.040 177.584 -0.101 0.000 1.186 25 A CA 2.086 54.090 52.037 -0.054 0.000 0.620 25 A CB -1.050 17.931 19.000 -0.032 0.000 0.822 25 A HN 1.061 nan 8.150 nan 0.000 0.443 26 A N -0.446 122.335 122.820 -0.064 0.000 1.902 26 A HA 0.107 4.427 4.320 0.000 0.000 0.217 26 A C 2.424 179.945 177.584 -0.104 0.000 1.181 26 A CA 1.975 53.971 52.037 -0.069 0.000 0.623 26 A CB -1.438 17.542 19.000 -0.033 0.000 0.818 26 A HN 0.753 nan 8.150 nan 0.000 0.443 27 G N -0.779 107.967 108.800 -0.090 0.000 2.446 27 G HA2 -0.327 3.633 3.960 0.000 0.000 0.217 27 G HA3 -0.327 3.633 3.960 0.000 0.000 0.217 27 G C 1.646 176.278 174.900 -0.447 0.000 1.168 27 G CA 1.186 46.216 45.100 -0.117 0.000 0.771 27 G HN 0.651 nan 8.290 nan 0.000 0.551 28 Q N 0.180 119.527 119.800 -0.756 0.000 2.084 28 Q HA 0.003 4.343 4.340 0.000 0.000 0.202 28 Q C 2.791 178.462 176.000 -0.548 0.000 0.978 28 Q CA 1.540 56.619 55.803 -1.207 0.000 0.844 28 Q CB -0.336 27.853 28.738 -0.914 0.000 0.898 28 Q HN 0.402 nan 8.270 nan 0.000 0.426 29 A N 0.901 123.532 122.820 -0.315 0.000 1.908 29 A HA -0.204 4.116 4.320 0.000 0.000 0.218 29 A C 2.029 179.529 177.584 -0.140 0.000 1.181 29 A CA 1.857 53.786 52.037 -0.181 0.000 0.627 29 A CB -0.455 18.472 19.000 -0.121 0.000 0.818 29 A HN 0.259 nan 8.150 nan 0.000 0.445 30 K N 0.107 120.427 120.400 -0.134 0.000 2.365 30 K HA 0.186 4.506 4.320 0.000 0.000 0.199 30 K C 1.466 178.040 176.600 -0.043 0.000 1.045 30 K CA 1.076 57.322 56.287 -0.068 0.000 0.962 30 K CB -0.408 32.070 32.500 -0.037 0.000 0.759 30 K HN 0.329 nan 8.250 nan 0.000 0.469 31 A N -0.253 122.504 122.820 -0.104 0.000 2.251 31 A HA 0.297 4.617 4.320 0.000 0.000 0.209 31 A C 1.996 179.613 177.584 0.055 0.000 1.187 31 A CA 0.845 52.885 52.037 0.005 0.000 0.823 31 A CB -0.530 18.411 19.000 -0.097 0.000 0.846 31 A HN 0.307 nan 8.150 nan 0.000 0.486 32 A N 0.391 123.212 122.820 0.002 0.000 1.884 32 A HA -0.175 4.145 4.320 0.000 0.000 0.219 32 A C 2.273 179.889 177.584 0.053 0.000 1.197 32 A CA 2.480 54.529 52.037 0.020 0.000 0.637 32 A CB -1.270 17.727 19.000 -0.005 0.000 0.827 32 A HN 1.216 nan 8.150 nan 0.000 0.450 33 V N -2.869 117.078 119.914 0.055 0.000 2.809 33 V HA -0.200 3.920 4.120 0.000 0.000 0.256 33 V C 2.227 178.376 176.094 0.091 0.000 1.080 33 V CA 1.605 63.940 62.300 0.058 0.000 1.102 33 V CB -1.819 30.031 31.823 0.044 0.000 0.705 33 V HN 0.586 nan 8.190 nan 0.000 0.475 34 C N 1.388 120.779 119.300 0.153 0.000 2.422 34 C HA 0.130 4.590 4.460 0.000 0.000 0.279 34 C C 3.289 178.412 174.990 0.221 0.000 1.305 34 C CA 0.820 59.981 59.018 0.239 0.000 1.757 34 C CB -1.635 26.320 27.740 0.358 0.000 1.962 34 C HN 0.696 nan 8.230 nan 0.000 0.499 35 A N 0.924 123.858 122.820 0.190 0.000 2.024 35 A HA 0.023 4.343 4.320 0.000 0.000 0.220 35 A C 2.348 179.970 177.584 0.063 0.000 1.164 35 A CA 1.915 54.042 52.037 0.150 0.000 0.643 35 A CB -0.699 18.375 19.000 0.124 0.000 0.806 35 A HN 0.614 nan 8.150 nan 0.000 0.451 36 A N -1.815 121.023 122.820 0.030 0.000 2.024 36 A HA -0.135 4.186 4.320 0.000 0.000 0.220 36 A C 2.080 179.607 177.584 -0.096 0.000 1.164 36 A CA 1.874 53.895 52.037 -0.027 0.000 0.643 36 A CB -0.698 18.289 19.000 -0.021 0.000 0.806 36 A HN 0.618 nan 8.150 nan 0.000 0.451 37 C N -3.529 115.703 119.300 -0.113 0.000 2.937 37 C HA 0.273 4.733 4.460 0.000 0.000 0.426 37 C C 1.872 176.695 174.990 -0.278 0.000 1.321 37 C CA 0.097 58.963 59.018 -0.253 0.000 2.082 37 C CB -0.549 27.033 27.740 -0.263 0.000 2.834 37 C HN 0.691 nan 8.230 nan 0.000 0.593 38 H N 0.779 119.876 119.070 0.044 0.000 2.586 38 H HA 0.328 4.884 4.556 0.000 0.000 0.273 38 H C 1.261 176.616 175.328 0.046 0.000 0.997 38 H CA 1.205 57.273 56.048 0.032 0.000 1.177 38 H CB 0.169 29.905 29.762 -0.043 0.000 1.471 38 H HN 0.543 nan 8.280 nan 0.000 0.538 39 G N 0.270 109.143 108.800 0.122 0.000 2.705 39 G HA2 -0.128 3.832 3.960 0.000 0.000 0.686 39 G HA3 -0.128 3.832 3.960 0.000 0.000 0.686 39 G C 0.884 175.874 174.900 0.150 0.000 1.285 39 G CA -0.122 45.037 45.100 0.100 0.000 0.800 39 G HN 0.384 nan 8.290 nan 0.000 0.611 40 A N 0.315 123.203 122.820 0.113 0.000 2.019 40 A HA 0.120 4.440 4.320 0.000 0.000 0.219 40 A C 1.882 179.565 177.584 0.164 0.000 1.164 40 A CA 2.340 54.455 52.037 0.130 0.000 0.644 40 A CB -0.239 18.810 19.000 0.082 0.000 0.805 40 A HN 1.410 nan 8.150 nan 0.000 0.449 41 D N -2.356 118.127 120.400 0.139 0.000 2.368 41 D HA 0.303 4.943 4.640 0.000 0.000 0.218 41 D C 1.097 177.493 176.300 0.160 0.000 1.112 41 D CA 0.558 54.634 54.000 0.126 0.000 0.834 41 D CB -0.668 40.178 40.800 0.076 0.000 0.953 41 D HN 0.628 nan 8.370 nan 0.000 0.505 42 G N 0.474 109.425 108.800 0.253 0.000 2.168 42 G HA2 -0.305 3.655 3.960 0.000 0.000 0.263 42 G HA3 -0.305 3.655 3.960 0.000 0.000 0.263 42 G C -0.064 174.907 174.900 0.117 0.000 0.977 42 G CA -0.091 45.154 45.100 0.242 0.000 0.659 42 G HN 0.404 nan 8.290 nan 0.000 0.533 43 N N 1.169 119.932 118.700 0.106 0.000 2.457 43 N HA 0.632 5.372 4.740 0.000 0.000 0.250 43 N C 0.505 176.061 175.510 0.076 0.000 0.982 43 N CA 0.613 53.708 53.050 0.076 0.000 0.941 43 N CB 1.377 39.897 38.487 0.055 0.000 1.120 43 N HN 0.634 nan 8.380 nan 0.000 0.505 44 A N 1.297 124.168 122.820 0.085 0.000 2.366 44 A HA 0.370 4.690 4.320 0.000 0.000 0.249 44 A C 1.183 178.785 177.584 0.029 0.000 1.084 44 A CA -0.005 52.073 52.037 0.068 0.000 0.794 44 A CB 0.222 19.297 19.000 0.124 0.000 1.034 44 A HN 0.701 nan 8.150 nan 0.000 0.491 45 T N -1.295 113.247 114.554 -0.021 0.000 2.954 45 T HA 0.305 4.655 4.350 0.000 0.000 0.252 45 T C 0.421 175.092 174.700 -0.048 0.000 0.983 45 T CA 0.062 62.145 62.100 -0.028 0.000 0.941 45 T CB -0.328 68.516 68.868 -0.039 0.000 1.141 45 T HN 0.407 nan 8.240 nan 0.000 0.500 46 I N 3.241 123.743 120.570 -0.115 0.000 2.395 46 I HA 0.337 4.507 4.170 0.000 0.000 0.289 46 I C -2.485 173.672 176.117 0.066 0.000 1.023 46 I CA -2.564 58.660 61.300 -0.126 0.000 1.350 46 I CB 0.914 38.640 38.000 -0.457 0.000 1.409 46 I HN -0.073 nan 8.210 nan 0.000 0.507 47 P HA 0.080 nan 4.420 nan 0.000 0.265 47 P C 0.739 178.171 177.300 0.220 0.000 1.193 47 P CA 0.616 63.788 63.100 0.120 0.000 0.765 47 P CB 0.671 32.413 31.700 0.070 0.000 0.823 48 G N 1.287 110.186 108.800 0.166 0.000 2.194 48 G HA2 -0.238 3.722 3.960 0.000 0.000 0.236 48 G HA3 -0.238 3.722 3.960 0.000 0.000 0.236 48 G C -0.326 174.581 174.900 0.011 0.000 0.987 48 G CA -0.480 44.672 45.100 0.086 0.000 0.635 48 G HN 0.469 nan 8.290 nan 0.000 0.520 49 Y N 2.089 122.387 120.300 -0.003 0.000 2.342 49 Y HA 0.550 5.100 4.550 0.000 0.000 0.334 49 Y C -1.630 174.297 175.900 0.045 0.000 1.067 49 Y CA -2.011 56.081 58.100 -0.012 0.000 1.128 49 Y CB 1.811 40.222 38.460 -0.082 0.000 1.200 49 Y HN 0.021 nan 8.280 nan 0.000 0.464 50 P HA 0.139 nan 4.420 nan 0.000 0.282 50 P C -1.028 176.398 177.300 0.210 0.000 1.249 50 P CA -0.541 62.665 63.100 0.177 0.000 0.806 50 P CB 0.963 32.753 31.700 0.150 0.000 0.984 51 N N 1.729 120.497 118.700 0.113 0.000 2.508 51 N HA 0.126 4.866 4.740 0.000 0.000 0.264 51 N C 0.955 176.458 175.510 -0.011 0.000 1.216 51 N CA -0.104 52.987 53.050 0.069 0.000 0.943 51 N CB 0.757 39.272 38.487 0.045 0.000 1.113 51 N HN 0.422 nan 8.380 nan 0.000 0.447 52 L N 0.035 121.194 121.223 -0.107 0.000 2.701 52 L HA 0.210 4.550 4.340 0.000 0.000 0.238 52 L C 0.926 177.750 176.870 -0.077 0.000 1.106 52 L CA -0.093 54.609 54.840 -0.231 0.000 0.898 52 L CB 0.082 41.691 42.059 -0.751 0.000 1.188 52 L HN 0.408 nan 8.230 nan 0.000 0.508 53 K N 1.666 122.070 120.400 0.006 0.000 2.453 53 K HA 0.099 4.419 4.320 0.000 0.000 0.280 53 K C 1.126 177.739 176.600 0.022 0.000 1.045 53 K CA 1.013 57.333 56.287 0.056 0.000 1.059 53 K CB 0.227 32.755 32.500 0.047 0.000 0.901 53 K HN 0.242 nan 8.250 nan 0.000 0.475 54 G N 2.476 111.285 108.800 0.015 0.000 2.155 54 G HA2 -0.311 3.649 3.960 0.000 0.000 0.257 54 G HA3 -0.311 3.649 3.960 0.000 0.000 0.257 54 G C 0.003 174.911 174.900 0.015 0.000 0.983 54 G CA 0.645 45.747 45.100 0.004 0.000 0.676 54 G HN 0.668 nan 8.290 nan 0.000 0.528 55 Q N 0.668 120.486 119.800 0.030 0.000 2.392 55 Q HA 0.416 4.756 4.340 0.000 0.000 0.262 55 Q C 0.741 176.782 176.000 0.068 0.000 1.003 55 Q CA -0.112 55.718 55.803 0.045 0.000 0.888 55 Q CB 0.438 29.220 28.738 0.073 0.000 1.260 55 Q HN 0.542 nan 8.270 nan 0.000 0.435 56 N N 2.069 120.811 118.700 0.070 0.000 2.294 56 N HA -0.156 4.584 4.740 0.000 0.000 0.263 56 N C 0.503 176.085 175.510 0.121 0.000 1.281 56 N CA 0.977 54.077 53.050 0.083 0.000 0.846 56 N CB 0.565 39.088 38.487 0.061 0.000 1.061 56 N HN 0.830 nan 8.380 nan 0.000 0.478 57 E N 2.684 122.934 120.200 0.083 0.000 2.038 57 E HA -0.296 4.054 4.350 0.000 0.000 0.195 57 E C 1.132 177.778 176.600 0.076 0.000 1.000 57 E CA 1.323 57.769 56.400 0.077 0.000 0.803 57 E CB 0.041 29.775 29.700 0.056 0.000 0.750 57 E HN 0.817 nan 8.360 nan 0.000 0.448 58 Q N -0.877 118.968 119.800 0.076 0.000 2.170 58 Q HA -0.206 4.134 4.340 0.000 0.000 0.203 58 Q C 1.932 177.976 176.000 0.074 0.000 0.976 58 Q CA 1.478 57.319 55.803 0.063 0.000 0.858 58 Q CB -0.212 28.560 28.738 0.057 0.000 0.907 58 Q HN 0.427 nan 8.270 nan 0.000 0.433 59 Y N 0.931 121.233 120.300 0.004 0.000 2.242 59 Y HA -0.165 4.385 4.550 0.000 0.000 0.291 59 Y C 1.759 177.661 175.900 0.003 0.000 1.137 59 Y CA 1.106 59.205 58.100 -0.002 0.000 1.181 59 Y CB -0.054 38.402 38.460 -0.006 0.000 0.989 59 Y HN 0.008 nan 8.280 nan 0.000 0.527 60 I N -1.152 119.415 120.570 -0.005 0.000 2.179 60 I HA -0.313 3.857 4.170 0.000 0.000 0.242 60 I C 2.226 178.281 176.117 -0.105 0.000 1.088 60 I CA 1.288 62.541 61.300 -0.077 0.000 1.357 60 I CB -0.592 37.429 38.000 0.034 0.000 1.051 60 I HN 0.062 nan 8.210 nan 0.000 0.409 61 V N 1.044 120.929 119.914 -0.047 0.000 2.255 61 V HA -0.311 3.809 4.120 0.000 0.000 0.247 61 V C 2.654 178.696 176.094 -0.088 0.000 1.051 61 V CA 2.439 64.715 62.300 -0.039 0.000 1.018 61 V CB -0.959 30.859 31.823 -0.008 0.000 0.641 61 V HN 0.618 nan 8.190 nan 0.000 0.445 62 S N 0.935 116.554 115.700 -0.135 0.000 2.402 62 S HA -0.173 4.298 4.470 0.000 0.000 0.229 62 S C 2.095 176.557 174.600 -0.230 0.000 1.021 62 S CA 1.466 59.577 58.200 -0.150 0.000 0.974 62 S CB -0.598 62.531 63.200 -0.119 0.000 0.800 62 S HN 0.736 nan 8.310 nan 0.000 0.484 63 S N 2.537 118.005 115.700 -0.386 0.000 2.371 63 S HA 0.084 4.554 4.470 0.000 0.000 0.224 63 S C 1.908 176.430 174.600 -0.130 0.000 1.029 63 S CA 0.863 58.824 58.200 -0.399 0.000 0.978 63 S CB -0.965 61.841 63.200 -0.658 0.000 0.833 63 S HN 0.554 nan 8.310 nan 0.000 0.466 64 I N 1.891 122.451 120.570 -0.017 0.000 2.226 64 I HA -0.166 4.004 4.170 0.000 0.000 0.245 64 I C 2.668 178.832 176.117 0.078 0.000 1.100 64 I CA 1.335 62.712 61.300 0.128 0.000 1.374 64 I CB -0.348 37.689 38.000 0.061 0.000 1.057 64 I HN 0.270 nan 8.210 nan 0.000 0.413 65 K N 0.982 121.375 120.400 -0.010 0.000 2.097 65 K HA -0.110 4.210 4.320 0.000 0.000 0.206 65 K C 2.311 178.884 176.600 -0.045 0.000 1.049 65 K CA 1.333 57.610 56.287 -0.017 0.000 0.933 65 K CB -0.221 32.261 32.500 -0.031 0.000 0.717 65 K HN 0.314 nan 8.250 nan 0.000 0.442 66 A N 0.804 123.550 122.820 -0.123 0.000 1.908 66 A HA -0.192 4.128 4.320 0.000 0.000 0.218 66 A C 1.865 179.336 177.584 -0.188 0.000 1.181 66 A CA 1.376 53.296 52.037 -0.195 0.000 0.627 66 A CB -0.784 18.029 19.000 -0.312 0.000 0.818 66 A HN 0.250 nan 8.150 nan 0.000 0.445 67 Y N -0.110 120.163 120.300 -0.044 0.000 2.128 67 Y HA -0.210 4.340 4.550 0.000 0.000 0.284 67 Y C 2.422 178.311 175.900 -0.020 0.000 1.154 67 Y CA 1.895 59.978 58.100 -0.029 0.000 1.149 67 Y CB -0.437 38.008 38.460 -0.025 0.000 0.976 67 Y HN 0.298 nan 8.280 nan 0.000 0.505 68 K N 0.148 120.630 120.400 0.138 0.000 2.103 68 K HA -0.174 4.146 4.320 0.000 0.000 0.207 68 K C 0.962 177.587 176.600 0.042 0.000 1.048 68 K CA 1.645 57.978 56.287 0.076 0.000 0.930 68 K CB -0.125 32.406 32.500 0.052 0.000 0.716 68 K HN 0.257 nan 8.250 nan 0.000 0.444 69 N N 1.041 119.751 118.700 0.018 0.000 2.314 69 N HA 0.008 4.748 4.740 0.000 0.000 0.200 69 N C -0.684 174.824 175.510 -0.004 0.000 1.135 69 N CA 0.352 53.402 53.050 0.000 0.000 0.835 69 N CB 0.583 39.060 38.487 -0.017 0.000 0.989 69 N HN 0.157 nan 8.380 nan 0.000 0.478 70 K N -0.034 120.372 120.400 0.012 0.000 3.160 70 K HA -0.200 4.120 4.320 0.000 0.000 0.280 70 K C 0.099 176.688 176.600 -0.019 0.000 1.154 70 K CA 0.657 56.951 56.287 0.011 0.000 0.822 70 K CB -1.283 31.225 32.500 0.012 0.000 1.239 70 K HN 0.350 nan 8.250 nan 0.000 0.489 71 E N 0.224 120.390 120.200 -0.057 0.000 2.479 71 E HA 0.049 4.399 4.350 0.000 0.000 0.193 71 E C -0.166 176.361 176.600 -0.122 0.000 1.049 71 E CA 0.149 56.499 56.400 -0.083 0.000 0.870 71 E CB 0.370 30.013 29.700 -0.094 0.000 0.944 71 E HN 0.214 nan 8.360 nan 0.000 0.492 72 R N 0.599 121.012 120.500 -0.146 0.000 2.476 72 R HA 0.322 4.662 4.340 0.000 0.000 0.305 72 R C -0.665 175.629 176.300 -0.010 0.000 0.965 72 R CA -0.380 55.638 56.100 -0.138 0.000 0.867 72 R CB 1.912 31.998 30.300 -0.356 0.000 1.176 72 R HN -0.016 nan 8.270 nan 0.000 0.447 73 S N 0.903 116.605 115.700 0.003 0.000 2.689 73 S HA 0.958 5.428 4.470 0.000 0.000 0.306 73 S C 0.275 174.892 174.600 0.029 0.000 1.104 73 S CA -0.223 57.991 58.200 0.023 0.000 0.973 73 S CB 2.340 65.544 63.200 0.007 0.000 1.121 73 S HN 0.927 nan 8.310 nan 0.000 0.523 74 G N -0.891 107.924 108.800 0.025 0.000 2.434 74 G HA2 0.403 4.363 3.960 0.000 0.000 0.671 74 G HA3 0.403 4.363 3.960 0.000 0.000 0.671 74 G C -0.249 174.662 174.900 0.019 0.000 1.280 74 G CA -0.428 44.683 45.100 0.018 0.000 0.975 74 G HN 1.823 nan 8.290 nan 0.000 0.510 75 G N -1.081 107.721 108.800 0.005 0.000 2.883 75 G HA2 0.669 4.629 3.960 0.000 0.000 0.285 75 G HA3 0.669 4.629 3.960 0.000 0.000 0.285 75 G C 0.360 175.245 174.900 -0.025 0.000 1.526 75 G CA -0.124 44.972 45.100 -0.006 0.000 1.062 75 G HN 0.877 nan 8.290 nan 0.000 0.550 76 L N 1.876 123.068 121.223 -0.051 0.000 2.803 76 L HA 0.190 4.530 4.340 0.000 0.000 0.246 76 L C 2.667 179.480 176.870 -0.096 0.000 1.100 76 L CA 0.589 55.364 54.840 -0.109 0.000 0.919 76 L CB 0.392 42.315 42.059 -0.227 0.000 1.285 76 L HN 0.564 nan 8.230 nan 0.000 0.522 77 A N 0.745 123.556 122.820 -0.015 0.000 1.948 77 A HA -0.249 4.071 4.320 0.000 0.000 0.220 77 A C 2.365 179.982 177.584 0.055 0.000 1.177 77 A CA 2.096 54.188 52.037 0.092 0.000 0.636 77 A CB -0.466 18.642 19.000 0.178 0.000 0.815 77 A HN 0.395 nan 8.150 nan 0.000 0.449 78 A N -0.840 121.995 122.820 0.025 0.000 1.968 78 A HA 0.110 4.430 4.320 0.000 0.000 0.217 78 A C 2.174 179.751 177.584 -0.011 0.000 1.169 78 A CA 1.434 53.484 52.037 0.022 0.000 0.638 78 A CB -0.733 18.277 19.000 0.017 0.000 0.812 78 A HN 0.367 nan 8.150 nan 0.000 0.446 79 V N -0.554 119.337 119.914 -0.039 0.000 2.287 79 V HA -0.305 3.815 4.120 0.000 0.000 0.248 79 V C 2.565 178.604 176.094 -0.092 0.000 1.053 79 V CA 2.456 64.725 62.300 -0.051 0.000 1.027 79 V CB -0.604 31.187 31.823 -0.052 0.000 0.646 79 V HN 0.662 nan 8.190 nan 0.000 0.447 80 M N -0.249 119.237 119.600 -0.190 0.000 2.200 80 M HA -0.124 4.356 4.480 0.000 0.000 0.265 80 M C 2.160 178.334 176.300 -0.210 0.000 1.066 80 M CA 1.743 56.842 55.300 -0.335 0.000 1.127 80 M CB -0.718 31.380 32.600 -0.836 0.000 1.379 80 M HN 0.398 nan 8.290 nan 0.000 0.420 81 Q N -0.443 119.320 119.800 -0.063 0.000 2.096 81 Q HA -0.196 4.145 4.340 0.000 0.000 0.204 81 Q C 1.876 177.890 176.000 0.024 0.000 0.982 81 Q CA 2.202 58.045 55.803 0.066 0.000 0.850 81 Q CB -0.267 28.532 28.738 0.102 0.000 0.901 81 Q HN 0.614 nan 8.270 nan 0.000 0.422 82 A N 0.403 123.222 122.820 -0.000 0.000 1.877 82 A HA -0.276 4.044 4.320 0.000 0.000 0.216 82 A C 1.995 179.580 177.584 0.001 0.000 1.186 82 A CA 1.749 53.788 52.037 0.003 0.000 0.620 82 A CB -0.822 18.177 19.000 -0.001 0.000 0.822 82 A HN 0.552 nan 8.150 nan 0.000 0.443 83 Q N 0.075 119.867 119.800 -0.013 0.000 2.050 83 Q HA -0.055 4.285 4.340 0.000 0.000 0.202 83 Q C 1.969 177.974 176.000 0.009 0.000 0.980 83 Q CA 2.378 58.180 55.803 -0.002 0.000 0.840 83 Q CB -0.656 28.076 28.738 -0.010 0.000 0.898 83 Q HN 0.534 nan 8.270 nan 0.000 0.424 84 A N 0.121 122.945 122.820 0.006 0.000 2.024 84 A HA -0.189 4.131 4.320 0.000 0.000 0.220 84 A C 2.244 179.850 177.584 0.037 0.000 1.164 84 A CA 1.900 53.958 52.037 0.036 0.000 0.643 84 A CB -1.042 18.006 19.000 0.080 0.000 0.806 84 A HN 0.640 nan 8.150 nan 0.000 0.451 85 S N -0.072 115.646 115.700 0.030 0.000 2.442 85 S HA -0.034 4.436 4.470 0.000 0.000 0.236 85 S C 1.566 176.179 174.600 0.021 0.000 1.007 85 S CA 1.277 59.492 58.200 0.026 0.000 0.965 85 S CB -0.611 62.602 63.200 0.022 0.000 0.773 85 S HN 0.491 nan 8.310 nan 0.000 0.504 86 L N 0.489 121.725 121.223 0.021 0.000 2.554 86 L HA 0.337 4.677 4.340 0.000 0.000 0.226 86 L C 0.242 177.124 176.870 0.021 0.000 1.137 86 L CA 0.165 55.016 54.840 0.019 0.000 0.863 86 L CB -0.373 41.696 42.059 0.018 0.000 0.985 86 L HN 0.279 nan 8.230 nan 0.000 0.451 87 L N 0.069 121.307 121.223 0.025 0.000 2.307 87 L HA 0.310 4.650 4.340 0.000 0.000 0.284 87 L C 0.636 177.520 176.870 0.023 0.000 1.023 87 L CA -0.415 54.442 54.840 0.027 0.000 0.810 87 L CB 1.735 43.815 42.059 0.036 0.000 1.231 87 L HN 0.073 nan 8.230 nan 0.000 0.423 88 S N 0.202 115.914 115.700 0.020 0.000 2.614 88 S HA 0.128 4.598 4.470 0.000 0.000 0.265 88 S C 0.587 175.198 174.600 0.018 0.000 1.303 88 S CA -0.710 57.500 58.200 0.017 0.000 1.000 88 S CB 1.353 64.561 63.200 0.013 0.000 0.935 88 S HN 0.588 nan 8.310 nan 0.000 0.551 89 D N 0.886 121.295 120.400 0.015 0.000 2.149 89 D HA -0.099 4.541 4.640 0.000 0.000 0.198 89 D C 1.303 177.613 176.300 0.017 0.000 0.990 89 D CA 1.519 55.528 54.000 0.015 0.000 0.839 89 D CB -0.472 40.335 40.800 0.011 0.000 0.948 89 D HN 0.701 nan 8.370 nan 0.000 0.460 90 D N 0.268 120.677 120.400 0.015 0.000 2.117 90 D HA -0.117 4.523 4.640 0.000 0.000 0.197 90 D C 1.526 177.838 176.300 0.020 0.000 0.987 90 D CA 0.856 54.865 54.000 0.015 0.000 0.829 90 D CB -0.033 40.773 40.800 0.010 0.000 0.961 90 D HN 0.065 nan 8.370 nan 0.000 0.460 91 D N -0.098 120.315 120.400 0.021 0.000 2.116 91 D HA -0.156 4.484 4.640 0.000 0.000 0.193 91 D C 2.214 178.540 176.300 0.043 0.000 0.998 91 D CA 0.673 54.689 54.000 0.027 0.000 0.836 91 D CB -0.297 40.519 40.800 0.027 0.000 0.951 91 D HN 0.306 nan 8.370 nan 0.000 0.449 92 I N 1.098 121.692 120.570 0.041 0.000 2.179 92 I HA -0.278 3.892 4.170 0.000 0.000 0.242 92 I C 2.515 178.665 176.117 0.054 0.000 1.088 92 I CA 1.179 62.508 61.300 0.048 0.000 1.357 92 I CB -0.212 37.808 38.000 0.033 0.000 1.051 92 I HN -0.068 nan 8.210 nan 0.000 0.409 93 A N 0.912 123.756 122.820 0.041 0.000 1.877 93 A HA -0.225 4.095 4.320 0.000 0.000 0.216 93 A C 2.076 179.693 177.584 0.054 0.000 1.186 93 A CA 2.051 54.113 52.037 0.042 0.000 0.620 93 A CB -0.696 18.322 19.000 0.029 0.000 0.822 93 A HN 0.417 nan 8.150 nan 0.000 0.443 94 N N 0.107 118.837 118.700 0.049 0.000 2.120 94 N HA -0.085 4.655 4.740 0.000 0.000 0.188 94 N C 1.654 177.215 175.510 0.085 0.000 1.024 94 N CA 1.385 54.465 53.050 0.049 0.000 0.852 94 N CB -0.546 37.954 38.487 0.022 0.000 1.003 94 N HN 0.492 nan 8.380 nan 0.000 0.424 95 L N 0.664 121.952 121.223 0.109 0.000 2.083 95 L HA -0.092 4.248 4.340 0.000 0.000 0.209 95 L C 2.382 179.409 176.870 0.262 0.000 1.083 95 L CA 1.120 56.080 54.840 0.199 0.000 0.752 95 L CB -0.444 41.752 42.059 0.228 0.000 0.899 95 L HN 0.111 nan 8.230 nan 0.000 0.433 96 A N -0.054 122.872 122.820 0.175 0.000 1.902 96 A HA -0.178 4.142 4.320 0.000 0.000 0.217 96 A C 2.531 180.191 177.584 0.127 0.000 1.181 96 A CA 1.724 53.850 52.037 0.148 0.000 0.623 96 A CB -0.750 18.303 19.000 0.088 0.000 0.818 96 A HN 0.395 nan 8.150 nan 0.000 0.443 97 A N -1.363 121.520 122.820 0.105 0.000 1.902 97 A HA -0.092 4.228 4.320 0.000 0.000 0.217 97 A C 2.148 179.788 177.584 0.093 0.000 1.181 97 A CA 1.766 53.853 52.037 0.083 0.000 0.623 97 A CB -0.786 18.255 19.000 0.068 0.000 0.818 97 A HN 0.769 nan 8.150 nan 0.000 0.443 98 Y N -0.895 119.385 120.300 -0.034 0.000 2.092 98 Y HA -0.219 4.331 4.550 0.000 0.000 0.282 98 Y C 2.178 178.012 175.900 -0.109 0.000 1.126 98 Y CA 1.753 59.780 58.100 -0.121 0.000 1.111 98 Y CB -0.893 37.416 38.460 -0.252 0.000 0.987 98 Y HN 0.331 nan 8.280 nan 0.000 0.489 99 Y N 0.742 120.900 120.300 -0.237 0.000 2.224 99 Y HA -0.214 4.336 4.550 0.000 0.000 0.289 99 Y C 3.042 178.814 175.900 -0.212 0.000 1.146 99 Y CA 1.882 59.774 58.100 -0.347 0.000 1.182 99 Y CB -0.916 37.463 38.460 -0.136 0.000 0.983 99 Y HN 0.339 nan 8.280 nan 0.000 0.524 100 S N -1.164 114.560 115.700 0.040 0.000 2.423 100 S HA -0.160 4.310 4.470 0.000 0.000 0.231 100 S C 1.953 176.542 174.600 -0.019 0.000 1.014 100 S CA 1.014 59.229 58.200 0.026 0.000 0.965 100 S CB -0.818 62.411 63.200 0.047 0.000 0.785 100 S HN 0.450 nan 8.310 nan 0.000 0.495 101 S N 0.773 116.437 115.700 -0.059 0.000 2.593 101 S HA 0.331 4.801 4.470 0.000 0.000 0.217 101 S C 0.688 175.239 174.600 -0.083 0.000 0.966 101 S CA -0.584 57.584 58.200 -0.052 0.000 0.914 101 S CB -0.620 62.563 63.200 -0.029 0.000 0.776 101 S HN 0.472 nan 8.310 nan 0.000 0.523 102 L N 0.000 121.138 121.223 -0.141 0.000 0.000 102 L HA 0.000 4.340 4.340 0.000 0.000 0.000 102 L CA 0.000 54.760 54.840 -0.134 0.000 0.000 102 L CB 0.000 41.943 42.059 -0.194 0.000 0.000 102 L HN 0.000 nan 8.230 nan 0.000 0.000