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 2ckl_1_A DATA FIRST_RESID 6 DATA SEQUENCE RIKITELNPH LMCVLCGGYF IDATTIIECL HSFCKTCIVR YLETSKYCPI DATA SEQUENCE CDVQVHKTRP LLNIRSDKTL QDIVYKLVPG LFKNEMKRRR DFYAAHPS 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 6 R HA 0.000 nan 4.340 nan 0.000 0.208 6 R C 0.000 176.304 176.300 0.007 0.000 0.893 6 R CA 0.000 56.103 56.100 0.005 0.000 0.921 6 R CB 0.000 30.303 30.300 0.005 0.000 0.687 7 I N 2.707 123.284 120.570 0.010 0.000 2.752 7 I HA 0.354 4.524 4.170 -0.000 0.000 0.295 7 I C -0.720 175.409 176.117 0.021 0.000 1.219 7 I CA -1.098 60.211 61.300 0.015 0.000 1.030 7 I CB 2.486 40.496 38.000 0.016 0.000 1.259 7 I HN 0.407 nan 8.210 nan 0.000 0.423 8 K N 3.397 123.811 120.400 0.025 0.000 2.379 8 K HA 0.176 4.496 4.320 -0.000 0.000 0.284 8 K C 0.923 177.547 176.600 0.041 0.000 1.044 8 K CA -0.267 56.038 56.287 0.029 0.000 0.974 8 K CB 1.033 33.550 32.500 0.028 0.000 0.962 8 K HN 0.494 nan 8.250 nan 0.000 0.474 9 I N 3.418 124.014 120.570 0.044 0.000 2.335 9 I HA -0.308 3.862 4.170 -0.000 0.000 0.251 9 I C 1.863 178.028 176.117 0.080 0.000 1.129 9 I CA 1.910 63.248 61.300 0.062 0.000 1.402 9 I CB -0.237 37.802 38.000 0.065 0.000 1.069 9 I HN 0.858 nan 8.210 nan 0.000 0.424 10 T N -2.549 112.041 114.554 0.060 0.000 2.915 10 T HA -0.110 4.239 4.350 -0.000 0.000 0.269 10 T C 1.791 176.516 174.700 0.043 0.000 1.071 10 T CA 1.045 63.172 62.100 0.045 0.000 1.132 10 T CB -0.427 68.457 68.868 0.026 0.000 0.878 10 T HN 0.365 nan 8.240 nan 0.000 0.479 11 E N 1.164 121.397 120.200 0.054 0.000 2.150 11 E HA 0.056 4.406 4.350 -0.000 0.000 0.193 11 E C 2.180 178.857 176.600 0.129 0.000 0.985 11 E CA 0.694 57.137 56.400 0.072 0.000 0.814 11 E CB -0.173 29.563 29.700 0.061 0.000 0.752 11 E HN 0.569 nan 8.360 nan 0.000 0.466 12 L N 0.843 122.146 121.223 0.132 0.000 2.209 12 L HA -0.061 4.279 4.340 -0.000 0.000 0.207 12 L C 1.978 178.962 176.870 0.191 0.000 1.094 12 L CA 0.272 55.234 54.840 0.203 0.000 0.790 12 L CB -0.430 41.707 42.059 0.129 0.000 0.932 12 L HN -0.006 nan 8.230 nan 0.000 0.447 13 N N 0.715 119.487 118.700 0.120 0.000 2.060 13 N HA -0.173 4.567 4.740 -0.000 0.000 0.195 13 N C -0.825 174.653 175.510 -0.052 0.000 1.028 13 N CA 1.685 54.789 53.050 0.089 0.000 0.861 13 N CB -1.626 36.880 38.487 0.032 0.000 1.029 13 N HN 0.257 nan 8.380 nan 0.000 0.428 14 P HA -0.128 nan 4.420 nan 0.000 0.218 14 P C 0.652 177.728 177.300 -0.372 0.000 1.146 14 P CA 1.422 64.329 63.100 -0.321 0.000 0.813 14 P CB -0.187 31.253 31.700 -0.435 0.000 0.778 15 H N -1.586 117.497 119.070 0.023 0.000 2.539 15 H HA 0.256 4.812 4.556 -0.000 0.000 0.269 15 H C 1.485 176.900 175.328 0.145 0.000 0.980 15 H CA 0.455 56.547 56.048 0.075 0.000 1.152 15 H CB 0.245 30.047 29.762 0.068 0.000 1.407 15 H HN 0.232 nan 8.280 nan 0.000 0.564 16 L N -0.044 121.245 121.223 0.109 0.000 2.959 16 L HA 0.325 4.665 4.340 -0.000 0.000 0.259 16 L C -0.000 176.581 176.870 -0.481 0.000 1.185 16 L CA 0.084 54.977 54.840 0.089 0.000 0.998 16 L CB 0.524 42.710 42.059 0.211 0.000 1.337 16 L HN -0.008 nan 8.230 nan 0.000 0.555 17 M N -0.066 119.066 119.600 -0.780 0.000 2.465 17 M HA 0.342 4.822 4.480 -0.000 0.000 0.316 17 M C -0.934 174.737 176.300 -1.048 0.000 1.121 17 M CA -0.414 54.376 55.300 -0.851 0.000 0.934 17 M CB 3.087 35.401 32.600 -0.477 0.000 1.692 17 M HN 0.029 nan 8.290 nan 0.000 0.444 18 C N 3.977 122.808 119.300 -0.781 0.000 2.415 18 C HA 0.409 4.868 4.460 -0.000 0.000 0.369 18 C C 1.740 176.663 174.990 -0.113 0.000 1.279 18 C CA -0.543 58.310 59.018 -0.275 0.000 1.886 18 C CB -0.117 27.615 27.740 -0.013 0.000 2.468 18 C HN 0.858 nan 8.230 nan 0.000 0.553 19 V N 5.057 124.973 119.914 0.004 0.000 2.809 19 V HA -0.049 4.071 4.120 -0.000 0.000 0.256 19 V C 1.695 177.813 176.094 0.041 0.000 1.080 19 V CA 1.502 63.807 62.300 0.008 0.000 1.102 19 V CB -0.929 30.911 31.823 0.029 0.000 0.705 19 V HN 0.901 nan 8.190 nan 0.000 0.475 20 L N 0.473 121.761 121.223 0.108 0.000 2.240 20 L HA -0.023 4.317 4.340 -0.000 0.000 0.211 20 L C 2.463 179.353 176.870 0.033 0.000 1.106 20 L CA 1.432 56.306 54.840 0.057 0.000 0.793 20 L CB -0.236 41.851 42.059 0.047 0.000 0.927 20 L HN 0.720 nan 8.230 nan 0.000 0.446 21 C N -3.466 115.847 119.300 0.022 0.000 3.403 21 C HA 0.567 5.027 4.460 -0.000 0.000 0.317 21 C C 1.665 176.625 174.990 -0.050 0.000 1.346 21 C CA -0.055 58.958 59.018 -0.008 0.000 1.743 21 C CB -0.007 27.735 27.740 0.004 0.000 2.308 21 C HN 0.607 nan 8.230 nan 0.000 0.675 22 G N 0.603 109.354 108.800 -0.082 0.000 2.148 22 G HA2 0.173 4.132 3.960 -0.000 0.000 0.254 22 G HA3 0.173 4.132 3.960 -0.000 0.000 0.254 22 G C 0.360 175.138 174.900 -0.204 0.000 0.981 22 G CA 0.370 45.391 45.100 -0.132 0.000 0.670 22 G HN 1.326 nan 8.290 nan 0.000 0.528 23 G N -1.693 106.979 108.800 -0.213 0.000 3.013 23 G HA2 0.648 4.608 3.960 -0.000 0.000 0.278 23 G HA3 0.648 4.608 3.960 -0.000 0.000 0.278 23 G C -0.400 174.284 174.900 -0.361 0.000 1.353 23 G CA -1.158 43.769 45.100 -0.287 0.000 1.043 23 G HN 0.214 nan 8.290 nan 0.000 0.523 24 Y N -0.381 119.835 120.300 -0.140 0.000 2.480 24 Y HA 0.280 4.830 4.550 -0.000 0.000 0.338 24 Y C 0.689 176.503 175.900 -0.143 0.000 1.220 24 Y CA -0.081 57.907 58.100 -0.187 0.000 1.430 24 Y CB 0.212 38.632 38.460 -0.067 0.000 1.311 24 Y HN 0.197 nan 8.280 nan 0.000 0.575 25 F N 3.371 123.394 119.950 0.123 0.000 2.612 25 F HA 0.007 4.534 4.527 -0.001 0.000 0.389 25 F C 0.199 175.985 175.800 -0.024 0.000 1.055 25 F CA 0.115 58.127 58.000 0.019 0.000 1.232 25 F CB -0.272 38.705 39.000 -0.038 0.000 1.044 25 F HN 0.111 nan 8.300 nan 0.000 0.560 26 I N 4.147 124.842 120.570 0.209 0.000 2.418 26 I HA 0.151 4.321 4.170 -0.000 0.000 0.287 26 I C -0.211 175.976 176.117 0.116 0.000 1.008 26 I CA -0.758 60.619 61.300 0.128 0.000 1.104 26 I CB 1.398 39.493 38.000 0.158 0.000 1.264 26 I HN 0.545 nan 8.210 nan 0.000 0.438 27 D N 3.949 124.396 120.400 0.079 0.000 2.705 27 D HA -0.166 4.474 4.640 -0.000 0.000 0.240 27 D C 0.554 176.868 176.300 0.023 0.000 1.137 27 D CA 0.618 54.658 54.000 0.066 0.000 0.677 27 D CB -0.380 40.474 40.800 0.090 0.000 1.049 27 D HN 0.734 nan 8.370 nan 0.000 0.427 28 A N 0.697 123.488 122.820 -0.049 0.000 2.587 28 A HA 0.313 4.633 4.320 -0.000 0.000 0.235 28 A C 0.776 178.274 177.584 -0.142 0.000 1.044 28 A CA 0.809 52.730 52.037 -0.194 0.000 0.754 28 A CB 0.485 19.233 19.000 -0.419 0.000 0.968 28 A HN 0.202 nan 8.150 nan 0.000 0.509 29 T N 2.286 116.769 114.554 -0.118 0.000 2.921 29 T HA 0.566 4.916 4.350 -0.000 0.000 0.297 29 T C -0.475 174.226 174.700 0.002 0.000 1.013 29 T CA -0.294 61.794 62.100 -0.021 0.000 0.990 29 T CB 1.657 70.560 68.868 0.059 0.000 1.023 29 T HN 0.652 nan 8.240 nan 0.000 0.447 30 T N 3.093 117.645 114.554 -0.004 0.000 2.841 30 T HA 0.554 4.904 4.350 -0.000 0.000 0.283 30 T C 0.162 174.904 174.700 0.070 0.000 1.000 30 T CA -0.581 61.521 62.100 0.004 0.000 0.977 30 T CB 0.836 69.657 68.868 -0.078 0.000 0.979 30 T HN 0.450 nan 8.240 nan 0.000 0.446 31 I N 4.333 124.984 120.570 0.136 0.000 2.396 31 I HA 0.193 4.363 4.170 -0.000 0.000 0.289 31 I C 1.937 178.091 176.117 0.062 0.000 1.056 31 I CA -0.274 61.103 61.300 0.128 0.000 1.365 31 I CB 0.846 38.971 38.000 0.208 0.000 1.407 31 I HN 0.745 nan 8.210 nan 0.000 0.509 32 I N 2.273 122.868 120.570 0.043 0.000 2.546 32 I HA -0.094 4.076 4.170 -0.000 0.000 0.255 32 I C 1.685 177.809 176.117 0.012 0.000 1.163 32 I CA 1.156 62.467 61.300 0.017 0.000 1.457 32 I CB -0.160 37.851 38.000 0.019 0.000 1.092 32 I HN 0.544 nan 8.210 nan 0.000 0.434 33 E N 1.544 121.762 120.200 0.029 0.000 2.150 33 E HA -0.143 4.206 4.350 -0.000 0.000 0.193 33 E C 2.072 178.675 176.600 0.005 0.000 0.985 33 E CA 1.782 58.196 56.400 0.024 0.000 0.814 33 E CB -0.093 29.633 29.700 0.042 0.000 0.752 33 E HN 0.867 nan 8.360 nan 0.000 0.466 34 C N -2.354 116.940 119.300 -0.009 0.000 3.931 34 C HA 0.457 4.916 4.460 -0.000 0.000 0.378 34 C C 1.172 176.014 174.990 -0.247 0.000 1.554 34 C CA -0.530 58.432 59.018 -0.093 0.000 1.926 34 C CB -0.179 27.546 27.740 -0.024 0.000 2.837 34 C HN 0.363 nan 8.230 nan 0.000 0.701 35 L N 0.370 121.504 121.223 -0.148 0.000 4.089 35 L HA -0.199 4.140 4.340 -0.000 0.000 0.408 35 L C -0.225 176.507 176.870 -0.229 0.000 1.184 35 L CA 0.630 55.373 54.840 -0.163 0.000 0.947 35 L CB -2.716 39.251 42.059 -0.153 0.000 2.066 35 L HN 0.686 nan 8.230 nan 0.000 0.851 36 H N -0.806 118.258 119.070 -0.010 0.000 2.562 36 H HA 0.534 5.090 4.556 -0.000 0.000 0.352 36 H C 0.304 175.440 175.328 -0.321 0.000 1.125 36 H CA 0.319 56.283 56.048 -0.141 0.000 1.379 36 H CB 1.086 30.835 29.762 -0.022 0.000 1.464 36 H HN 0.090 nan 8.280 nan 0.000 0.563 37 S N 1.840 117.178 115.700 -0.603 0.000 2.568 37 S HA 0.625 5.094 4.470 -0.000 0.000 0.293 37 S C -1.310 172.691 174.600 -0.998 0.000 1.089 37 S CA -0.751 57.052 58.200 -0.662 0.000 0.945 37 S CB 1.086 63.830 63.200 -0.760 0.000 1.077 37 S HN 0.404 nan 8.310 nan 0.000 0.485 38 F N -0.574 119.364 119.950 -0.019 0.000 2.686 38 F HA 0.406 4.933 4.527 0.000 0.000 0.311 38 F C -0.236 175.678 175.800 0.190 0.000 1.128 38 F CA -1.214 56.926 58.000 0.234 0.000 0.946 38 F CB 0.594 39.644 39.000 0.082 0.000 1.336 38 F HN 0.441 nan 8.300 nan 0.000 0.457 39 C N 1.842 121.417 119.300 0.458 0.000 2.679 39 C HA 0.079 4.539 4.460 -0.000 0.000 0.417 39 C C 2.236 177.340 174.990 0.189 0.000 1.302 39 C CA -0.397 58.785 59.018 0.274 0.000 1.973 39 C CB 0.305 28.169 27.740 0.206 0.000 2.715 39 C HN 0.992 nan 8.230 nan 0.000 0.628 40 K N 1.255 121.729 120.400 0.123 0.000 2.020 40 K HA -0.226 4.094 4.320 -0.000 0.000 0.212 40 K C 2.025 178.670 176.600 0.076 0.000 1.050 40 K CA 2.561 58.902 56.287 0.089 0.000 0.929 40 K CB -0.461 32.078 32.500 0.066 0.000 0.714 40 K HN 0.958 nan 8.250 nan 0.000 0.443 41 T N -1.076 113.519 114.554 0.068 0.000 2.746 41 T HA -0.155 4.195 4.350 -0.000 0.000 0.267 41 T C 2.326 177.057 174.700 0.051 0.000 1.039 41 T CA 1.406 63.533 62.100 0.044 0.000 1.142 41 T CB -0.972 67.910 68.868 0.024 0.000 0.866 41 T HN 0.372 nan 8.240 nan 0.000 0.444 42 C N 0.825 120.169 119.300 0.073 0.000 2.413 42 C HA 0.069 4.528 4.460 -0.000 0.000 0.277 42 C C 2.636 177.650 174.990 0.040 0.000 1.228 42 C CA 0.444 59.504 59.018 0.070 0.000 1.731 42 C CB -1.446 26.361 27.740 0.111 0.000 2.042 42 C HN 0.600 nan 8.230 nan 0.000 0.468 43 I N 0.350 120.936 120.570 0.026 0.000 2.500 43 I HA -0.048 4.122 4.170 -0.000 0.000 0.252 43 I C 2.270 178.400 176.117 0.022 0.000 1.142 43 I CA 1.304 62.558 61.300 -0.078 0.000 1.451 43 I CB -0.328 37.597 38.000 -0.125 0.000 1.093 43 I HN 0.110 nan 8.210 nan 0.000 0.430 44 V N 1.089 121.025 119.914 0.036 0.000 2.295 44 V HA -0.259 3.861 4.120 -0.000 0.000 0.246 44 V C 2.668 178.780 176.094 0.030 0.000 1.049 44 V CA 1.973 64.291 62.300 0.030 0.000 1.024 44 V CB -0.790 31.047 31.823 0.023 0.000 0.648 44 V HN 0.366 nan 8.190 nan 0.000 0.447 45 R N -1.105 119.417 120.500 0.036 0.000 2.073 45 R HA -0.214 4.125 4.340 -0.000 0.000 0.234 45 R C 2.337 178.659 176.300 0.037 0.000 1.134 45 R CA 2.173 58.290 56.100 0.028 0.000 0.952 45 R CB -0.648 29.671 30.300 0.030 0.000 0.850 45 R HN 0.646 nan 8.270 nan 0.000 0.433 46 Y N 1.612 121.870 120.300 -0.069 0.000 2.128 46 Y HA -0.178 4.372 4.550 0.000 0.000 0.284 46 Y C 1.861 177.714 175.900 -0.077 0.000 1.154 46 Y CA 1.522 59.571 58.100 -0.085 0.000 1.149 46 Y CB -0.242 38.128 38.460 -0.150 0.000 0.976 46 Y HN -0.039 nan 8.280 nan 0.000 0.505 47 L N 0.416 121.678 121.223 0.065 0.000 2.622 47 L HA -0.104 4.236 4.340 -0.000 0.000 0.233 47 L C 1.942 178.759 176.870 -0.089 0.000 1.156 47 L CA 0.735 55.561 54.840 -0.023 0.000 0.866 47 L CB -0.462 41.625 42.059 0.046 0.000 0.980 47 L HN 0.334 nan 8.230 nan 0.000 0.448 48 E N -0.052 120.097 120.200 -0.085 0.000 2.153 48 E HA -0.183 4.167 4.350 -0.000 0.000 0.194 48 E C 1.461 177.993 176.600 -0.113 0.000 0.988 48 E CA 1.750 58.101 56.400 -0.082 0.000 0.811 48 E CB 0.035 29.700 29.700 -0.057 0.000 0.746 48 E HN 0.525 nan 8.360 nan 0.000 0.466 49 T N -3.062 111.377 114.554 -0.191 0.000 3.170 49 T HA 0.262 4.612 4.350 -0.000 0.000 0.288 49 T C 0.030 174.579 174.700 -0.252 0.000 0.992 49 T CA -0.499 61.486 62.100 -0.191 0.000 0.909 49 T CB 0.926 69.693 68.868 -0.168 0.000 1.133 49 T HN -0.037 nan 8.240 nan 0.000 0.530 50 S N 1.168 116.679 115.700 -0.314 0.000 2.537 50 S HA 0.480 4.950 4.470 -0.000 0.000 0.270 50 S C -0.449 174.079 174.600 -0.121 0.000 1.142 50 S CA -0.853 57.214 58.200 -0.222 0.000 0.870 50 S CB 1.588 64.512 63.200 -0.460 0.000 1.112 50 S HN 0.476 nan 8.310 nan 0.000 0.466 51 K N 1.906 122.241 120.400 -0.108 0.000 2.440 51 K HA 0.282 4.602 4.320 -0.000 0.000 0.206 51 K C -1.105 175.240 176.600 -0.425 0.000 1.025 51 K CA -0.291 55.839 56.287 -0.262 0.000 1.135 51 K CB 0.001 32.292 32.500 -0.348 0.000 0.856 51 K HN 0.477 nan 8.250 nan 0.000 0.502 52 Y N 0.334 120.705 120.300 0.119 0.000 2.446 52 Y HA 0.256 4.806 4.550 -0.000 0.000 0.345 52 Y C 0.133 176.154 175.900 0.201 0.000 0.984 52 Y CA -1.613 56.571 58.100 0.139 0.000 1.058 52 Y CB 1.269 39.793 38.460 0.107 0.000 1.220 52 Y HN 0.088 nan 8.280 nan 0.000 0.455 53 C N 5.859 125.329 119.300 0.283 0.000 2.596 53 C HA 0.072 4.532 4.460 -0.000 0.000 0.414 53 C C -1.010 174.036 174.990 0.092 0.000 1.396 53 C CA -1.200 57.925 59.018 0.178 0.000 1.698 53 C CB 0.115 28.016 27.740 0.268 0.000 2.572 53 C HN 0.720 nan 8.230 nan 0.000 0.604 54 P HA -0.098 nan 4.420 nan 0.000 0.219 54 P C 1.172 178.447 177.300 -0.042 0.000 1.146 54 P CA 1.686 64.615 63.100 -0.285 0.000 0.808 54 P CB 0.067 31.314 31.700 -0.754 0.000 0.779 55 I N -1.185 119.392 120.570 0.011 0.000 2.499 55 I HA -0.085 4.084 4.170 -0.000 0.000 0.243 55 I C 2.155 178.231 176.117 -0.069 0.000 1.085 55 I CA 1.151 62.390 61.300 -0.101 0.000 1.422 55 I CB -0.348 37.406 38.000 -0.411 0.000 1.165 55 I HN 0.051 nan 8.210 nan 0.000 0.440 56 C N -1.593 117.716 119.300 0.016 0.000 3.070 56 C HA 0.340 4.800 4.460 -0.000 0.000 0.280 56 C C 1.132 176.197 174.990 0.125 0.000 1.264 56 C CA -0.321 58.761 59.018 0.106 0.000 1.690 56 C CB -0.064 27.835 27.740 0.265 0.000 2.049 56 C HN 0.648 nan 8.230 nan 0.000 0.636 57 D N -0.380 120.107 120.400 0.145 0.000 3.046 57 D HA -0.184 4.456 4.640 -0.000 0.000 0.210 57 D C 0.037 176.487 176.300 0.250 0.000 1.124 57 D CA 1.075 55.174 54.000 0.165 0.000 0.986 57 D CB -1.382 39.448 40.800 0.049 0.000 1.118 57 D HN 0.531 nan 8.370 nan 0.000 0.416 58 V N 0.933 120.991 119.914 0.240 0.000 2.715 58 V HA 0.073 4.193 4.120 -0.000 0.000 0.299 58 V C 0.636 176.897 176.094 0.279 0.000 1.054 58 V CA 0.143 62.584 62.300 0.235 0.000 1.077 58 V CB 1.399 33.320 31.823 0.164 0.000 0.972 58 V HN 0.241 nan 8.190 nan 0.000 0.484 59 Q N 3.882 123.831 119.800 0.248 0.000 2.247 59 Q HA 0.058 4.397 4.340 -0.000 0.000 0.288 59 Q C 0.618 176.604 176.000 -0.025 0.000 1.079 59 Q CA 0.003 55.791 55.803 -0.024 0.000 0.932 59 Q CB 1.223 29.939 28.738 -0.037 0.000 1.133 59 Q HN 0.762 nan 8.270 nan 0.000 0.377 60 V N 3.670 123.547 119.914 -0.062 0.000 2.346 60 V HA -0.052 4.068 4.120 -0.000 0.000 0.244 60 V C 0.791 176.922 176.094 0.062 0.000 1.037 60 V CA 1.297 63.610 62.300 0.023 0.000 1.029 60 V CB -0.335 31.510 31.823 0.036 0.000 0.663 60 V HN 0.806 nan 8.190 nan 0.000 0.454 61 H N -1.302 117.706 119.070 -0.103 0.000 3.064 61 H HA 0.249 4.805 4.556 -0.000 0.000 0.352 61 H C 0.616 175.880 175.328 -0.108 0.000 1.260 61 H CA -0.535 55.466 56.048 -0.078 0.000 1.160 61 H CB 1.943 31.672 29.762 -0.054 0.000 1.879 61 H HN -0.111 nan 8.280 nan 0.000 0.544 62 K N 0.523 120.718 120.400 -0.342 0.000 2.074 62 K HA -0.158 4.162 4.320 -0.000 0.000 0.209 62 K C 1.075 177.694 176.600 0.032 0.000 1.048 62 K CA 2.804 59.002 56.287 -0.148 0.000 0.926 62 K CB 0.208 32.584 32.500 -0.208 0.000 0.713 62 K HN 0.726 nan 8.250 nan 0.000 0.444 63 T N -4.606 110.112 114.554 0.274 0.000 3.211 63 T HA 0.217 4.567 4.350 -0.000 0.000 0.261 63 T C 0.422 175.167 174.700 0.075 0.000 0.880 63 T CA -0.693 61.493 62.100 0.143 0.000 0.903 63 T CB 0.318 69.252 68.868 0.110 0.000 1.264 63 T HN 0.002 nan 8.240 nan 0.000 0.532 64 R N 2.114 122.627 120.500 0.022 0.000 2.585 64 R HA 0.358 4.698 4.340 -0.000 0.000 0.278 64 R C -2.320 173.783 176.300 -0.328 0.000 1.663 64 R CA -1.854 54.107 56.100 -0.232 0.000 1.592 64 R CB 1.540 31.644 30.300 -0.327 0.000 1.200 64 R HN 0.187 nan 8.270 nan 0.000 0.611 65 P HA -0.199 nan 4.420 nan 0.000 0.217 65 P C 1.080 178.345 177.300 -0.059 0.000 1.148 65 P CA 1.155 64.234 63.100 -0.035 0.000 0.828 65 P CB 0.340 32.028 31.700 -0.021 0.000 0.783 66 L N -1.203 119.969 121.223 -0.085 0.000 2.261 66 L HA -0.128 4.212 4.340 -0.000 0.000 0.216 66 L C 2.657 179.480 176.870 -0.078 0.000 1.114 66 L CA 0.858 55.660 54.840 -0.062 0.000 0.777 66 L CB -0.853 41.171 42.059 -0.057 0.000 0.910 66 L HN -0.056 nan 8.230 nan 0.000 0.440 67 L N -0.354 120.774 121.223 -0.158 0.000 2.191 67 L HA -0.170 4.170 4.340 -0.000 0.000 0.212 67 L C 1.147 177.996 176.870 -0.035 0.000 1.103 67 L CA 0.906 55.663 54.840 -0.139 0.000 0.769 67 L CB -0.285 41.591 42.059 -0.305 0.000 0.908 67 L HN 0.352 nan 8.230 nan 0.000 0.438 68 N N -0.056 118.643 118.700 -0.001 0.000 2.275 68 N HA 0.248 4.988 4.740 -0.000 0.000 0.236 68 N C -0.167 175.370 175.510 0.044 0.000 1.154 68 N CA -0.017 53.066 53.050 0.056 0.000 0.866 68 N CB 0.433 38.993 38.487 0.122 0.000 1.093 68 N HN 0.305 nan 8.380 nan 0.000 0.515 69 I N -2.551 118.036 120.570 0.028 0.000 2.693 69 I HA 0.677 4.846 4.170 -0.000 0.000 0.303 69 I C -0.510 175.619 176.117 0.020 0.000 1.025 69 I CA -0.867 60.454 61.300 0.036 0.000 1.086 69 I CB 1.908 39.934 38.000 0.044 0.000 1.268 69 I HN -0.353 nan 8.210 nan 0.000 0.440 70 R N 2.768 123.278 120.500 0.017 0.000 2.651 70 R HA 0.421 4.761 4.340 -0.000 0.000 0.278 70 R C -1.073 175.225 176.300 -0.003 0.000 1.010 70 R CA -0.949 55.153 56.100 0.004 0.000 0.896 70 R CB 2.202 32.500 30.300 -0.003 0.000 1.211 70 R HN 0.808 nan 8.270 nan 0.000 0.456 71 S N 1.216 116.914 115.700 -0.003 0.000 2.549 71 S HA 0.002 4.472 4.470 -0.000 0.000 0.286 71 S C 0.082 174.663 174.600 -0.030 0.000 1.314 71 S CA -0.001 58.193 58.200 -0.010 0.000 1.062 71 S CB 0.352 63.554 63.200 0.003 0.000 0.865 71 S HN 0.361 nan 8.310 nan 0.000 0.498 72 D N 1.514 121.879 120.400 -0.059 0.000 2.460 72 D HA 0.160 4.800 4.640 -0.000 0.000 0.268 72 D C 0.821 177.075 176.300 -0.076 0.000 1.153 72 D CA -0.391 53.559 54.000 -0.084 0.000 0.929 72 D CB 0.414 41.126 40.800 -0.146 0.000 1.015 72 D HN 0.556 nan 8.370 nan 0.000 0.502 73 K N 1.186 121.561 120.400 -0.042 0.000 2.097 73 K HA -0.114 4.206 4.320 -0.000 0.000 0.206 73 K C 1.212 177.793 176.600 -0.032 0.000 1.049 73 K CA 1.217 57.491 56.287 -0.021 0.000 0.933 73 K CB 0.337 32.834 32.500 -0.004 0.000 0.717 73 K HN 0.158 nan 8.250 nan 0.000 0.442 74 T N 1.983 116.512 114.554 -0.041 0.000 2.708 74 T HA -0.146 4.204 4.350 -0.000 0.000 0.266 74 T C 1.681 176.350 174.700 -0.053 0.000 1.037 74 T CA 1.296 63.372 62.100 -0.040 0.000 1.146 74 T CB -0.196 68.648 68.868 -0.040 0.000 0.865 74 T HN 0.191 nan 8.240 nan 0.000 0.435 75 L N 1.295 122.468 121.223 -0.084 0.000 2.017 75 L HA -0.034 4.306 4.340 -0.000 0.000 0.208 75 L C 2.467 179.278 176.870 -0.098 0.000 1.073 75 L CA 1.863 56.640 54.840 -0.105 0.000 0.745 75 L CB -0.924 41.014 42.059 -0.202 0.000 0.894 75 L HN 0.096 nan 8.230 nan 0.000 0.432 76 Q N -0.245 119.481 119.800 -0.123 0.000 2.084 76 Q HA -0.214 4.126 4.340 -0.000 0.000 0.202 76 Q C 1.883 177.807 176.000 -0.127 0.000 0.978 76 Q CA 2.054 57.759 55.803 -0.163 0.000 0.844 76 Q CB -0.399 28.256 28.738 -0.138 0.000 0.898 76 Q HN 0.567 nan 8.270 nan 0.000 0.426 77 D N -0.387 119.996 120.400 -0.030 0.000 2.123 77 D HA -0.158 4.481 4.640 -0.000 0.000 0.196 77 D C 1.702 178.007 176.300 0.009 0.000 0.992 77 D CA 0.993 55.004 54.000 0.019 0.000 0.833 77 D CB -0.121 40.680 40.800 0.000 0.000 0.954 77 D HN 0.272 nan 8.370 nan 0.000 0.455 78 I N 0.589 121.151 120.570 -0.013 0.000 2.179 78 I HA -0.206 3.964 4.170 -0.000 0.000 0.242 78 I C 2.487 178.604 176.117 -0.001 0.000 1.088 78 I CA 0.695 61.991 61.300 -0.006 0.000 1.357 78 I CB -0.941 37.056 38.000 -0.005 0.000 1.051 78 I HN -0.061 nan 8.210 nan 0.000 0.409 79 V N 0.318 120.220 119.914 -0.019 0.000 2.255 79 V HA -0.319 3.801 4.120 -0.000 0.000 0.247 79 V C 2.415 178.493 176.094 -0.026 0.000 1.051 79 V CA 1.950 64.223 62.300 -0.045 0.000 1.018 79 V CB -0.928 30.863 31.823 -0.053 0.000 0.641 79 V HN 0.253 nan 8.190 nan 0.000 0.445 80 Y N 0.470 120.770 120.300 0.001 0.000 2.352 80 Y HA -0.086 4.463 4.550 -0.001 0.000 0.292 80 Y C 2.394 178.259 175.900 -0.059 0.000 1.136 80 Y CA 0.839 58.933 58.100 -0.009 0.000 1.227 80 Y CB -0.498 37.946 38.460 -0.027 0.000 0.991 80 Y HN 0.277 nan 8.280 nan 0.000 0.545 81 K N -0.604 119.848 120.400 0.086 0.000 2.167 81 K HA 0.011 4.330 4.320 -0.000 0.000 0.203 81 K C 1.772 178.375 176.600 0.006 0.000 1.052 81 K CA 0.767 57.063 56.287 0.015 0.000 0.956 81 K CB -0.040 32.455 32.500 -0.007 0.000 0.735 81 K HN 0.275 nan 8.250 nan 0.000 0.451 82 L N 0.530 121.751 121.223 -0.003 0.000 2.298 82 L HA 0.048 4.388 4.340 -0.000 0.000 0.209 82 L C 0.384 177.223 176.870 -0.052 0.000 1.084 82 L CA 0.105 54.931 54.840 -0.023 0.000 0.816 82 L CB 0.519 42.566 42.059 -0.019 0.000 0.967 82 L HN -0.150 nan 8.230 nan 0.000 0.460 83 V N 1.877 121.732 119.914 -0.097 0.000 2.353 83 V HA 0.199 4.318 4.120 -0.000 0.000 0.264 83 V C -2.133 173.918 176.094 -0.071 0.000 1.049 83 V CA -1.586 60.600 62.300 -0.189 0.000 0.896 83 V CB 0.287 31.804 31.823 -0.509 0.000 1.025 83 V HN 0.021 nan 8.190 nan 0.000 0.475 84 P HA 0.209 nan 4.420 nan 0.000 0.263 84 P C 1.115 178.429 177.300 0.023 0.000 1.195 84 P CA 1.273 64.377 63.100 0.006 0.000 0.762 84 P CB 0.639 32.345 31.700 0.010 0.000 0.799 85 G N 2.290 111.119 108.800 0.047 0.000 2.267 85 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.257 85 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.257 85 G C 0.730 175.676 174.900 0.077 0.000 0.998 85 G CA 0.377 45.511 45.100 0.056 0.000 0.620 85 G HN 0.559 nan 8.290 nan 0.000 0.529 86 L N 0.136 121.419 121.223 0.100 0.000 1.994 86 L HA 0.289 4.629 4.340 -0.000 0.000 0.208 86 L C 2.348 179.339 176.870 0.202 0.000 1.071 86 L CA 2.950 57.884 54.840 0.157 0.000 0.745 86 L CB -0.793 41.351 42.059 0.143 0.000 0.892 86 L HN 0.350 nan 8.230 nan 0.000 0.431 87 F N 0.532 120.482 119.950 0.001 0.000 2.075 87 F HA -0.207 4.320 4.527 0.000 0.000 0.297 87 F C 2.372 178.059 175.800 -0.189 0.000 1.113 87 F CA 1.989 59.782 58.000 -0.345 0.000 1.218 87 F CB -0.353 38.334 39.000 -0.523 0.000 0.984 87 F HN 0.035 nan 8.300 nan 0.000 0.472 88 K N 0.086 120.437 120.400 -0.081 0.000 2.044 88 K HA -0.261 4.058 4.320 -0.000 0.000 0.210 88 K C 2.137 178.647 176.600 -0.151 0.000 1.049 88 K CA 1.504 57.703 56.287 -0.147 0.000 0.927 88 K CB -0.603 31.891 32.500 -0.010 0.000 0.713 88 K HN 0.324 nan 8.250 nan 0.000 0.443 89 N N 1.429 120.091 118.700 -0.063 0.000 2.043 89 N HA -0.229 4.510 4.740 -0.000 0.000 0.193 89 N C 1.860 177.335 175.510 -0.058 0.000 1.037 89 N CA 1.759 54.791 53.050 -0.030 0.000 0.851 89 N CB 0.023 38.528 38.487 0.031 0.000 1.027 89 N HN 0.137 nan 8.380 nan 0.000 0.422 90 E N 0.334 120.489 120.200 -0.074 0.000 2.072 90 E HA -0.075 4.274 4.350 -0.000 0.000 0.191 90 E C 2.084 178.594 176.600 -0.151 0.000 0.985 90 E CA 1.131 57.496 56.400 -0.057 0.000 0.801 90 E CB -0.247 29.481 29.700 0.047 0.000 0.750 90 E HN 0.272 nan 8.360 nan 0.000 0.452 91 M N 0.613 120.005 119.600 -0.347 0.000 2.108 91 M HA -0.145 4.334 4.480 -0.000 0.000 0.261 91 M C 2.266 178.477 176.300 -0.148 0.000 1.066 91 M CA 1.675 56.774 55.300 -0.335 0.000 1.107 91 M CB -1.051 31.199 32.600 -0.582 0.000 1.356 91 M HN 0.142 nan 8.290 nan 0.000 0.406 92 K N 0.110 120.437 120.400 -0.121 0.000 2.057 92 K HA -0.139 4.181 4.320 -0.000 0.000 0.207 92 K C 2.144 178.740 176.600 -0.006 0.000 1.049 92 K CA 1.198 57.457 56.287 -0.046 0.000 0.931 92 K CB 0.044 32.523 32.500 -0.037 0.000 0.714 92 K HN 0.241 nan 8.250 nan 0.000 0.440 93 R N 0.270 120.764 120.500 -0.011 0.000 2.091 93 R HA -0.132 4.208 4.340 -0.000 0.000 0.238 93 R C 2.509 178.830 176.300 0.035 0.000 1.136 93 R CA 1.771 57.879 56.100 0.013 0.000 0.959 93 R CB -0.272 30.026 30.300 -0.002 0.000 0.856 93 R HN 0.228 nan 8.270 nan 0.000 0.437 94 R N 0.263 120.779 120.500 0.026 0.000 2.073 94 R HA -0.096 4.244 4.340 -0.000 0.000 0.234 94 R C 2.428 178.846 176.300 0.197 0.000 1.134 94 R CA 1.432 57.584 56.100 0.088 0.000 0.952 94 R CB -0.254 30.112 30.300 0.110 0.000 0.850 94 R HN 0.225 nan 8.270 nan 0.000 0.433 95 R N 0.483 121.068 120.500 0.142 0.000 2.081 95 R HA -0.118 4.222 4.340 -0.000 0.000 0.235 95 R C 1.747 178.128 176.300 0.135 0.000 1.131 95 R CA 1.515 57.707 56.100 0.153 0.000 0.960 95 R CB -0.291 30.054 30.300 0.074 0.000 0.856 95 R HN 0.256 nan 8.270 nan 0.000 0.436 96 D N 0.337 120.794 120.400 0.094 0.000 2.117 96 D HA -0.174 4.466 4.640 -0.000 0.000 0.197 96 D C 1.572 177.926 176.300 0.090 0.000 0.987 96 D CA 0.972 55.017 54.000 0.075 0.000 0.829 96 D CB -0.312 40.524 40.800 0.060 0.000 0.961 96 D HN 0.077 nan 8.370 nan 0.000 0.460 97 F N 0.740 120.658 119.950 -0.053 0.000 2.069 97 F HA -0.283 4.244 4.527 -0.000 0.000 0.298 97 F C 2.047 177.813 175.800 -0.058 0.000 1.113 97 F CA 1.420 59.342 58.000 -0.130 0.000 1.214 97 F CB -0.550 38.192 39.000 -0.429 0.000 0.978 97 F HN -0.072 nan 8.300 nan 0.000 0.474 98 Y N 0.227 120.599 120.300 0.119 0.000 2.421 98 Y HA 0.001 4.551 4.550 -0.000 0.000 0.292 98 Y C 2.482 178.355 175.900 -0.045 0.000 1.136 98 Y CA 0.743 58.855 58.100 0.019 0.000 1.255 98 Y CB -1.295 37.243 38.460 0.130 0.000 0.991 98 Y HN 0.195 nan 8.280 nan 0.000 0.552 99 A N -0.512 122.362 122.820 0.090 0.000 1.970 99 A HA 0.092 4.412 4.320 -0.000 0.000 0.216 99 A C 2.323 179.872 177.584 -0.059 0.000 1.170 99 A CA 1.314 53.366 52.037 0.025 0.000 0.645 99 A CB -0.796 18.219 19.000 0.025 0.000 0.816 99 A HN 0.314 nan 8.150 nan 0.000 0.447 100 A N -1.365 121.378 122.820 -0.128 0.000 2.132 100 A HA 0.170 4.490 4.320 -0.000 0.000 0.213 100 A C 0.588 177.833 177.584 -0.565 0.000 1.154 100 A CA 0.521 52.384 52.037 -0.290 0.000 0.753 100 A CB -0.307 18.526 19.000 -0.278 0.000 0.826 100 A HN 0.558 nan 8.150 nan 0.000 0.469 101 H N 0.329 119.188 119.070 -0.352 0.000 2.340 101 H HA 0.312 4.868 4.556 -0.000 0.000 0.233 101 H C -2.599 172.675 175.328 -0.091 0.000 1.435 101 H CA -1.900 53.949 56.048 -0.332 0.000 1.389 101 H CB 0.222 29.523 29.762 -0.767 0.000 1.491 101 H HN 0.304 nan 8.280 nan 0.000 0.518 102 P HA 0.110 nan 4.420 nan 0.000 0.271 102 P C 0.004 177.345 177.300 0.068 0.000 1.233 102 P CA -0.132 62.996 63.100 0.048 0.000 0.789 102 P CB 1.607 33.309 31.700 0.003 0.000 0.951 103 S N 0.000 115.730 115.700 0.051 0.000 2.498 103 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 103 S CA 0.000 58.224 58.200 0.039 0.000 1.107 103 S CB 0.000 63.216 63.200 0.026 0.000 0.593 103 S HN 0.000 nan 8.310 nan 0.000 0.517