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 2vhn_1_W DATA FIRST_RESID 1 DATA SEQUENCE AHKKAGGSTR NGRDSEAKRL GVKRFGGESV LAGSIIVRQR GTKFHAGANV DATA SEQUENCE GCGRDHTLFA KADGKVKFEV KGPKNRKFIS IEAE 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 0.000 177.557 177.584 -0.045 0.000 1.274 1 A CA 0.000 51.968 52.037 -0.115 0.000 0.836 1 A CB 0.000 18.936 19.000 -0.107 0.000 0.831 2 H N -1.553 117.518 119.070 0.002 0.000 3.664 2 H HA 0.622 5.178 4.556 0.000 0.000 0.191 2 H C 0.617 175.946 175.328 0.002 0.000 1.583 2 H CA -0.282 55.767 56.048 0.002 0.000 1.543 2 H CB 0.305 30.068 29.762 0.002 0.000 0.687 2 H HN -0.036 nan 8.280 nan 0.000 0.729 3 K N 0.021 120.560 120.400 0.233 0.000 3.248 3 K HA 0.198 4.518 4.320 0.000 0.000 0.255 3 K C -0.241 176.369 176.600 0.017 0.000 1.395 3 K CA -0.425 55.907 56.287 0.076 0.000 1.139 3 K CB -0.342 32.164 32.500 0.010 0.000 2.091 3 K HN 0.189 nan 8.250 nan 0.000 0.408 4 K N 1.726 122.068 120.400 -0.097 0.000 2.359 4 K HA -0.168 4.152 4.320 0.000 0.000 0.242 4 K C -0.058 176.531 176.600 -0.017 0.000 1.098 4 K CA 0.595 56.832 56.287 -0.083 0.000 1.164 4 K CB -0.488 31.921 32.500 -0.151 0.000 0.720 4 K HN 0.493 nan 8.250 nan 0.000 0.500 5 A N 2.553 125.373 122.820 0.000 0.000 3.458 5 A HA 0.719 5.039 4.320 0.000 0.000 0.205 5 A C 0.890 178.480 177.584 0.010 0.000 1.060 5 A CA -0.203 51.845 52.037 0.018 0.000 0.829 5 A CB 0.188 19.202 19.000 0.024 0.000 1.419 5 A HN 0.633 nan 8.150 nan 0.000 0.644 6 G N -0.886 107.922 108.800 0.012 0.000 3.266 6 G HA2 0.452 4.412 3.960 0.000 0.000 0.238 6 G HA3 0.452 4.412 3.960 0.000 0.000 0.238 6 G C 0.924 175.827 174.900 0.004 0.000 1.076 6 G CA 0.968 46.073 45.100 0.009 0.000 1.804 6 G HN 2.173 nan 8.290 nan 0.000 0.600 7 G N -1.279 107.521 108.800 0.001 0.000 2.227 7 G HA2 -0.039 3.921 3.960 0.000 0.000 0.168 7 G HA3 -0.039 3.921 3.960 0.000 0.000 0.168 7 G C 0.654 175.552 174.900 -0.004 0.000 1.006 7 G CA 0.949 46.048 45.100 -0.002 0.000 0.684 7 G HN 1.532 nan 8.290 nan 0.000 0.489 8 S N -2.013 113.685 115.700 -0.004 0.000 1.630 8 S HA -0.317 4.153 4.470 0.000 0.000 0.242 8 S C 2.997 177.597 174.600 0.001 0.000 0.845 8 S CA 3.250 61.446 58.200 -0.006 0.000 1.337 8 S CB -1.730 61.464 63.200 -0.011 0.000 1.633 8 S HN 2.725 nan 8.310 nan 0.000 0.521 9 T N 0.311 114.865 114.554 0.002 0.000 12.844 9 T HA -0.394 3.956 4.350 0.000 0.000 0.417 9 T C 0.649 175.353 174.700 0.005 0.000 1.443 9 T CA 2.873 64.976 62.100 0.004 0.000 2.363 9 T CB -1.650 67.221 68.868 0.006 0.000 2.817 9 T HN 1.853 nan 8.240 nan 0.000 0.709 10 R N 1.730 122.235 120.500 0.008 0.000 4.015 10 R HA -0.037 4.303 4.340 0.000 0.000 0.412 10 R C 0.271 176.576 176.300 0.009 0.000 0.241 10 R CA 1.214 57.319 56.100 0.009 0.000 1.314 10 R CB -1.828 28.477 30.300 0.009 0.000 1.116 10 R HN 0.809 nan 8.270 nan 0.000 0.506 11 N N -1.545 117.160 118.700 0.009 0.000 2.400 11 N HA 0.714 5.454 4.740 0.000 0.000 0.117 11 N C -0.075 175.440 175.510 0.009 0.000 1.809 11 N CA 0.370 53.425 53.050 0.009 0.000 1.267 11 N CB 0.376 38.869 38.487 0.009 0.000 1.107 11 N HN 0.876 nan 8.380 nan 0.000 0.353 12 G N -1.080 107.725 108.800 0.009 0.000 2.441 12 G HA2 0.443 4.403 3.960 0.000 0.000 0.294 12 G HA3 0.443 4.403 3.960 0.000 0.000 0.294 12 G C -0.817 174.089 174.900 0.010 0.000 1.393 12 G CA -0.538 44.568 45.100 0.010 0.000 0.796 12 G HN 0.413 nan 8.290 nan 0.000 0.494 13 R N -0.310 120.197 120.500 0.011 0.000 0.731 13 R HA 0.699 5.039 4.340 0.000 0.000 0.058 13 R C -0.460 175.846 176.300 0.010 0.000 0.705 13 R CA 0.709 56.816 56.100 0.011 0.000 2.145 13 R CB -0.593 29.714 30.300 0.012 0.000 0.622 13 R HN 0.569 nan 8.270 nan 0.000 0.779 14 D N -2.261 118.146 120.400 0.010 0.000 3.773 14 D HA 0.105 4.745 4.640 0.000 0.000 0.213 14 D C -1.112 175.194 176.300 0.010 0.000 1.452 14 D CA -0.367 53.638 54.000 0.010 0.000 1.257 14 D CB -1.101 39.704 40.800 0.008 0.000 1.229 14 D HN 0.356 nan 8.370 nan 0.000 0.805 15 S N 0.344 116.052 115.700 0.013 0.000 2.618 15 S HA 0.482 4.952 4.470 0.000 0.000 0.254 15 S C 0.473 175.082 174.600 0.014 0.000 1.284 15 S CA -0.512 57.697 58.200 0.014 0.000 0.975 15 S CB 0.929 64.140 63.200 0.019 0.000 1.022 15 S HN 0.283 nan 8.310 nan 0.000 0.571 16 E N -0.837 119.373 120.200 0.016 0.000 3.914 16 E HA 0.293 4.643 4.350 0.000 0.000 0.241 16 E C 0.416 177.030 176.600 0.023 0.000 1.127 16 E CA -0.095 56.315 56.400 0.017 0.000 1.369 16 E CB 0.267 29.975 29.700 0.014 0.000 1.231 16 E HN 0.516 nan 8.360 nan 0.000 0.396 17 A N 1.912 124.748 122.820 0.027 0.000 1.841 17 A HA -0.106 4.214 4.320 0.000 0.000 0.214 17 A C 0.993 178.601 177.584 0.040 0.000 1.195 17 A CA 1.759 53.818 52.037 0.036 0.000 0.611 17 A CB -0.342 18.682 19.000 0.040 0.000 0.835 17 A HN 0.435 nan 8.150 nan 0.000 0.443 18 K N -2.272 118.149 120.400 0.035 0.000 1.929 18 K HA -0.275 4.045 4.320 0.000 0.000 0.545 18 K C -0.354 176.274 176.600 0.046 0.000 1.695 18 K CA 1.636 57.944 56.287 0.035 0.000 1.020 18 K CB -0.888 31.630 32.500 0.031 0.000 1.614 18 K HN 0.904 nan 8.250 nan 0.000 0.730 19 R N -0.720 119.808 120.500 0.046 0.000 2.472 19 R HA 0.253 4.593 4.340 0.000 0.000 0.368 19 R C 0.006 176.339 176.300 0.055 0.000 0.825 19 R CA -0.244 55.892 56.100 0.060 0.000 1.025 19 R CB -0.813 29.522 30.300 0.058 0.000 1.541 19 R HN 0.409 nan 8.270 nan 0.000 0.589 20 L N -0.645 120.611 121.223 0.055 0.000 2.453 20 L HA 0.432 4.772 4.340 0.000 0.000 0.283 20 L C 1.200 178.135 176.870 0.108 0.000 1.284 20 L CA 1.002 55.880 54.840 0.062 0.000 0.822 20 L CB -0.261 41.849 42.059 0.086 0.000 1.081 20 L HN 0.367 nan 8.230 nan 0.000 0.562 21 G N -0.281 108.636 108.800 0.195 0.000 2.353 21 G HA2 -0.138 3.822 3.960 0.000 0.000 0.294 21 G HA3 -0.138 3.822 3.960 0.000 0.000 0.294 21 G C -0.131 174.872 174.900 0.171 0.000 1.077 21 G CA -0.116 45.252 45.100 0.447 0.000 1.098 21 G HN 0.703 nan 8.290 nan 0.000 0.511 22 V N 1.324 121.124 119.914 -0.189 0.000 2.425 22 V HA 0.338 4.458 4.120 0.000 0.000 0.276 22 V C 1.405 177.425 176.094 -0.122 0.000 1.017 22 V CA 0.962 63.158 62.300 -0.173 0.000 1.062 22 V CB -0.004 31.676 31.823 -0.238 0.000 0.997 22 V HN 1.474 nan 8.190 nan 0.000 0.476 23 K N 3.581 123.915 120.400 -0.111 0.000 1.867 23 K HA -0.352 3.968 4.320 0.000 0.000 0.140 23 K C 0.804 177.381 176.600 -0.038 0.000 1.408 23 K CA 1.440 57.651 56.287 -0.125 0.000 0.461 23 K CB -0.699 31.733 32.500 -0.112 0.000 0.594 23 K HN 0.578 nan 8.250 nan 0.000 0.888 24 R N 2.121 122.551 120.500 -0.115 0.000 4.510 24 R HA 0.036 4.376 4.340 0.000 0.000 0.170 24 R C 0.886 177.210 176.300 0.040 0.000 1.906 24 R CA 0.521 56.554 56.100 -0.111 0.000 1.492 24 R CB -0.935 29.136 30.300 -0.382 0.000 1.383 24 R HN 0.499 nan 8.270 nan 0.000 0.823 25 F N 0.470 120.401 119.950 -0.031 0.000 2.259 25 F HA 0.014 4.541 4.527 0.000 0.000 0.298 25 F C 1.313 177.129 175.800 0.027 0.000 1.088 25 F CA 0.978 58.969 58.000 -0.014 0.000 1.358 25 F CB 0.445 39.437 39.000 -0.014 0.000 1.040 25 F HN 0.591 nan 8.300 nan 0.000 0.505 26 G N -0.303 108.661 108.800 0.272 0.000 1.775 26 G HA2 0.272 4.232 3.960 0.000 0.000 0.059 26 G HA3 0.272 4.232 3.960 0.000 0.000 0.059 26 G C 0.134 175.083 174.900 0.081 0.000 1.152 26 G CA -0.246 44.946 45.100 0.153 0.000 1.107 26 G HN 0.750 nan 8.290 nan 0.000 0.323 27 G N -0.837 107.900 108.800 -0.104 0.000 2.586 27 G HA2 0.654 4.614 3.960 0.000 0.000 0.105 27 G HA3 0.654 4.614 3.960 0.000 0.000 0.105 27 G C -0.441 174.328 174.900 -0.217 0.000 1.129 27 G CA 1.225 46.236 45.100 -0.149 0.000 1.127 27 G HN 1.995 nan 8.290 nan 0.000 0.532 28 E N -1.407 118.676 120.200 -0.195 0.000 8.078 28 E HA -0.096 4.254 4.350 0.000 0.000 0.466 28 E C 0.177 176.679 176.600 -0.163 0.000 0.790 28 E CA 0.882 57.179 56.400 -0.171 0.000 1.391 28 E CB -1.098 28.494 29.700 -0.181 0.000 0.986 28 E HN 0.983 nan 8.360 nan 0.000 0.262 29 S N 2.325 117.951 115.700 -0.123 0.000 3.305 29 S HA 0.148 4.618 4.470 0.000 0.000 0.248 29 S C 1.143 175.699 174.600 -0.072 0.000 1.288 29 S CA 0.209 58.353 58.200 -0.094 0.000 1.249 29 S CB -0.397 62.764 63.200 -0.067 0.000 1.116 29 S HN 0.370 nan 8.310 nan 0.000 0.465 30 V N 0.427 120.290 119.914 -0.085 0.000 2.686 30 V HA 0.305 4.425 4.120 0.000 0.000 0.213 30 V C 1.248 177.330 176.094 -0.021 0.000 1.163 30 V CA 0.351 62.614 62.300 -0.062 0.000 1.208 30 V CB -0.271 31.496 31.823 -0.094 0.000 0.840 30 V HN 0.445 nan 8.190 nan 0.000 0.505 31 L N -1.885 119.338 121.223 0.001 0.000 3.365 31 L HA 0.665 5.005 4.340 0.000 0.000 0.222 31 L C -0.911 176.007 176.870 0.080 0.000 1.790 31 L CA 0.691 55.556 54.840 0.043 0.000 1.932 31 L CB 0.340 42.429 42.059 0.050 0.000 1.872 31 L HN 0.768 nan 8.230 nan 0.000 0.582 32 A N 0.368 123.253 122.820 0.108 0.000 3.309 32 A HA 0.447 4.767 4.320 0.000 0.000 0.255 32 A C 0.511 178.184 177.584 0.148 0.000 1.253 32 A CA 1.165 53.281 52.037 0.131 0.000 0.735 32 A CB -2.180 16.890 19.000 0.117 0.000 1.083 32 A HN 2.326 nan 8.150 nan 0.000 0.378 33 G N -0.014 108.861 108.800 0.125 0.000 2.830 33 G HA2 0.284 4.244 3.960 0.000 0.000 0.298 33 G HA3 0.284 4.244 3.960 0.000 0.000 0.298 33 G C 0.028 174.999 174.900 0.119 0.000 1.031 33 G CA 0.533 45.709 45.100 0.128 0.000 1.179 33 G HN 2.214 nan 8.290 nan 0.000 0.527 34 S N 1.447 117.203 115.700 0.093 0.000 3.729 34 S HA 0.522 4.992 4.470 0.000 0.000 0.235 34 S C 0.907 175.566 174.600 0.098 0.000 1.367 34 S CA -0.511 57.741 58.200 0.085 0.000 0.907 34 S CB -0.229 63.004 63.200 0.055 0.000 1.471 34 S HN 0.767 nan 8.310 nan 0.000 0.476 35 I N 4.039 124.687 120.570 0.130 0.000 3.244 35 I HA 0.387 4.557 4.170 0.000 0.000 0.314 35 I C 1.282 177.508 176.117 0.181 0.000 1.043 35 I CA -0.144 61.232 61.300 0.127 0.000 1.099 35 I CB 0.521 38.584 38.000 0.106 0.000 1.449 35 I HN 0.584 nan 8.210 nan 0.000 0.625 36 I N 2.765 123.422 120.570 0.143 0.000 4.866 36 I HA -0.430 3.740 4.170 0.000 0.000 0.040 36 I C 0.805 177.030 176.117 0.181 0.000 0.634 36 I CA 3.066 64.465 61.300 0.165 0.000 0.370 36 I CB -1.263 36.840 38.000 0.172 0.000 0.414 36 I HN 0.481 nan 8.210 nan 0.000 0.152 37 V N -0.358 119.711 119.914 0.258 0.000 3.331 37 V HA 0.215 4.335 4.120 0.000 0.000 0.259 37 V C 1.659 177.741 176.094 -0.020 0.000 1.735 37 V CA 0.635 63.000 62.300 0.108 0.000 1.032 37 V CB -0.184 31.686 31.823 0.078 0.000 0.892 37 V HN 0.797 nan 8.190 nan 0.000 0.384 38 R N 1.297 121.680 120.500 -0.196 0.000 2.056 38 R HA 0.216 4.556 4.340 0.000 0.000 0.215 38 R C 0.847 176.880 176.300 -0.444 0.000 1.205 38 R CA 1.078 56.792 56.100 -0.644 0.000 1.020 38 R CB 0.046 29.308 30.300 -1.729 0.000 0.911 38 R HN 0.338 nan 8.270 nan 0.000 0.451 39 Q N 1.003 120.585 119.800 -0.364 0.000 2.387 39 Q HA -0.194 4.146 4.340 0.000 0.000 0.342 39 Q C -0.879 175.078 176.000 -0.071 0.000 1.318 39 Q CA 0.704 56.520 55.803 0.021 0.000 0.909 39 Q CB -0.170 28.614 28.738 0.077 0.000 1.032 39 Q HN 0.545 nan 8.270 nan 0.000 0.308 40 R N 3.563 124.083 120.500 0.034 0.000 1.966 40 R HA 0.414 4.754 4.340 0.000 0.000 0.170 40 R C 0.455 176.783 176.300 0.048 0.000 1.036 40 R CA 2.060 58.175 56.100 0.024 0.000 1.316 40 R CB -0.566 29.812 30.300 0.129 0.000 0.696 40 R HN 0.658 nan 8.270 nan 0.000 0.572 41 G N -0.986 107.859 108.800 0.075 0.000 2.524 41 G HA2 0.545 4.505 3.960 0.000 0.000 0.310 41 G HA3 0.545 4.505 3.960 0.000 0.000 0.310 41 G C -1.283 173.661 174.900 0.073 0.000 1.279 41 G CA 0.050 45.185 45.100 0.059 0.000 0.974 41 G HN 0.689 nan 8.290 nan 0.000 0.484 42 T N -1.499 113.101 114.554 0.077 0.000 2.843 42 T HA 0.526 4.876 4.350 0.000 0.000 0.302 42 T C 0.300 175.070 174.700 0.117 0.000 1.232 42 T CA -0.774 61.385 62.100 0.098 0.000 1.009 42 T CB 2.342 71.290 68.868 0.134 0.000 1.254 42 T HN 0.372 nan 8.240 nan 0.000 0.504 43 K N -0.230 120.262 120.400 0.154 0.000 2.306 43 K HA 0.415 4.735 4.320 0.000 0.000 0.200 43 K C -0.214 176.627 176.600 0.401 0.000 1.083 43 K CA -0.007 56.415 56.287 0.224 0.000 0.959 43 K CB 0.427 32.996 32.500 0.115 0.000 0.994 43 K HN 0.423 nan 8.250 nan 0.000 0.492 44 F N 1.142 121.203 119.950 0.185 0.000 2.495 44 F HA 0.110 4.637 4.527 0.000 0.000 0.355 44 F C -1.696 174.256 175.800 0.253 0.000 1.155 44 F CA -0.385 57.735 58.000 0.200 0.000 0.963 44 F CB -1.156 37.962 39.000 0.197 0.000 1.838 44 F HN 0.304 nan 8.300 nan 0.000 0.451 45 H N 1.218 120.460 119.070 0.286 0.000 3.851 45 H HA 0.168 4.724 4.556 0.000 0.000 0.284 45 H C -0.215 175.157 175.328 0.072 0.000 0.720 45 H CA 0.991 57.144 56.048 0.176 0.000 0.826 45 H CB -0.482 29.419 29.762 0.232 0.000 1.345 45 H HN 0.768 nan 8.280 nan 0.000 0.314 46 A N 4.015 126.657 122.820 -0.296 0.000 2.504 46 A HA 0.453 4.773 4.320 0.000 0.000 0.233 46 A C 1.526 178.968 177.584 -0.237 0.000 1.079 46 A CA 0.487 52.391 52.037 -0.221 0.000 1.080 46 A CB -0.337 18.630 19.000 -0.054 0.000 1.144 46 A HN 1.946 nan 8.150 nan 0.000 0.491 47 G N 1.333 109.943 108.800 -0.316 0.000 2.113 47 G HA2 0.117 4.077 3.960 0.000 0.000 0.253 47 G HA3 0.117 4.077 3.960 0.000 0.000 0.253 47 G C 0.822 175.656 174.900 -0.110 0.000 0.781 47 G CA 1.008 45.995 45.100 -0.188 0.000 1.077 47 G HN 1.750 nan 8.290 nan 0.000 0.396 48 A N 1.098 123.870 122.820 -0.080 0.000 2.199 48 A HA 0.534 4.854 4.320 0.000 0.000 0.300 48 A C 0.919 178.478 177.584 -0.042 0.000 1.308 48 A CA 0.882 52.888 52.037 -0.052 0.000 0.886 48 A CB 0.283 19.259 19.000 -0.039 0.000 1.139 48 A HN 1.095 nan 8.150 nan 0.000 0.513 49 N N -2.780 115.901 118.700 -0.032 0.000 4.937 49 N HA 0.145 4.885 4.740 0.000 0.000 0.165 49 N C -1.081 174.416 175.510 -0.022 0.000 1.017 49 N CA -0.149 52.885 53.050 -0.027 0.000 1.167 49 N CB 1.000 39.472 38.487 -0.026 0.000 1.558 49 N HN 0.607 nan 8.380 nan 0.000 0.908 50 V N 1.116 121.017 119.914 -0.021 0.000 1.909 50 V HA 0.413 4.533 4.120 0.000 0.000 0.253 50 V C 1.010 177.095 176.094 -0.016 0.000 1.734 50 V CA 1.133 63.422 62.300 -0.018 0.000 1.661 50 V CB -0.677 31.136 31.823 -0.017 0.000 1.552 50 V HN 0.848 nan 8.190 nan 0.000 0.506 51 G N -0.480 108.311 108.800 -0.016 0.000 2.789 51 G HA2 0.079 4.039 3.960 0.000 0.000 0.164 51 G HA3 0.079 4.039 3.960 0.000 0.000 0.164 51 G C 0.703 175.595 174.900 -0.013 0.000 1.279 51 G CA 0.951 46.043 45.100 -0.014 0.000 0.741 51 G HN 0.487 nan 8.290 nan 0.000 0.685 52 C N 0.020 119.312 119.300 -0.014 0.000 2.854 52 C HA 0.645 5.105 4.460 0.000 0.000 0.524 52 C C 1.484 176.465 174.990 -0.016 0.000 1.332 52 C CA 0.579 59.589 59.018 -0.014 0.000 2.553 52 C CB 0.134 27.867 27.740 -0.012 0.000 3.360 52 C HN 1.299 nan 8.230 nan 0.000 0.541 53 G N 0.901 109.690 108.800 -0.018 0.000 2.953 53 G HA2 0.034 3.994 3.960 0.000 0.000 0.421 53 G HA3 0.034 3.994 3.960 0.000 0.000 0.421 53 G C -0.492 174.396 174.900 -0.020 0.000 1.531 53 G CA 0.311 45.398 45.100 -0.023 0.000 0.971 53 G HN 0.828 nan 8.290 nan 0.000 0.558 54 R N -0.653 119.832 120.500 -0.025 0.000 2.658 54 R HA -0.062 4.278 4.340 0.000 0.000 0.314 54 R C 0.162 176.466 176.300 0.007 0.000 0.984 54 R CA 1.012 57.103 56.100 -0.015 0.000 0.654 54 R CB -1.616 28.675 30.300 -0.014 0.000 1.784 54 R HN 1.206 nan 8.270 nan 0.000 0.441 55 D N 0.246 120.655 120.400 0.015 0.000 2.289 55 D HA 0.245 4.885 4.640 0.000 0.000 0.266 55 D C -0.012 176.411 176.300 0.205 0.000 1.243 55 D CA 0.243 54.307 54.000 0.107 0.000 1.019 55 D CB 0.514 41.400 40.800 0.144 0.000 1.126 55 D HN 0.486 nan 8.370 nan 0.000 0.541 56 H N -2.674 116.482 119.070 0.143 0.000 2.928 56 H HA 0.414 4.970 4.556 0.000 0.000 0.371 56 H C -0.678 174.703 175.328 0.089 0.000 1.186 56 H CA -0.226 55.869 56.048 0.080 0.000 1.134 56 H CB 1.898 31.678 29.762 0.029 0.000 1.824 56 H HN 0.374 nan 8.280 nan 0.000 0.554 57 T N 2.559 116.950 114.554 -0.271 0.000 3.521 57 T HA -0.080 4.270 4.350 0.000 0.000 0.284 57 T C 1.260 175.877 174.700 -0.139 0.000 0.876 57 T CA 0.628 62.601 62.100 -0.212 0.000 0.803 57 T CB -0.352 68.486 68.868 -0.050 0.000 1.232 57 T HN 0.417 nan 8.240 nan 0.000 0.814 58 L N 1.388 122.425 121.223 -0.310 0.000 2.690 58 L HA -0.211 4.130 4.340 0.000 0.000 0.215 58 L C 0.005 177.212 176.870 0.562 0.000 1.357 58 L CA 2.314 57.184 54.840 0.050 0.000 0.785 58 L CB -1.028 41.111 42.059 0.132 0.000 1.103 58 L HN 0.499 nan 8.230 nan 0.000 0.411 59 F N 0.132 120.203 119.950 0.202 0.000 2.445 59 F HA 0.560 5.087 4.527 0.000 0.000 0.359 59 F C 0.741 176.684 175.800 0.238 0.000 1.101 59 F CA -0.272 57.859 58.000 0.218 0.000 1.177 59 F CB 0.095 39.146 39.000 0.085 0.000 1.110 59 F HN 0.299 nan 8.300 nan 0.000 0.522 60 A N 4.077 126.972 122.820 0.125 0.000 2.610 60 A HA 0.443 4.763 4.320 0.000 0.000 0.291 60 A C 0.432 177.831 177.584 -0.307 0.000 1.086 60 A CA -0.855 50.959 52.037 -0.371 0.000 0.677 60 A CB 1.395 19.482 19.000 -1.522 0.000 1.278 60 A HN 0.584 nan 8.150 nan 0.000 0.414 61 K N -0.257 119.964 120.400 -0.297 0.000 1.993 61 K HA 0.143 4.463 4.320 0.000 0.000 0.222 61 K C 1.185 177.666 176.600 -0.198 0.000 1.021 61 K CA 1.870 58.032 56.287 -0.207 0.000 1.023 61 K CB -0.135 32.261 32.500 -0.174 0.000 0.799 61 K HN 1.040 nan 8.250 nan 0.000 0.444 62 A N -0.331 122.381 122.820 -0.180 0.000 2.664 62 A HA 0.191 4.511 4.320 0.000 0.000 0.222 62 A C -0.923 176.605 177.584 -0.093 0.000 1.320 62 A CA 0.075 52.029 52.037 -0.138 0.000 1.029 62 A CB 0.911 19.852 19.000 -0.099 0.000 1.318 62 A HN 0.573 nan 8.150 nan 0.000 0.589 63 D N -2.540 117.790 120.400 -0.117 0.000 2.266 63 D HA 0.331 4.971 4.640 0.000 0.000 0.174 63 D C 0.606 176.862 176.300 -0.073 0.000 1.096 63 D CA 0.609 54.584 54.000 -0.042 0.000 0.853 63 D CB 0.161 41.000 40.800 0.065 0.000 3.128 63 D HN 0.060 nan 8.370 nan 0.000 0.484 64 G N 2.423 111.175 108.800 -0.081 0.000 2.662 64 G HA2 0.198 4.158 3.960 0.000 0.000 0.207 64 G HA3 0.198 4.158 3.960 0.000 0.000 0.207 64 G C 0.294 175.200 174.900 0.010 0.000 1.154 64 G CA 0.609 45.674 45.100 -0.059 0.000 0.837 64 G HN 0.705 nan 8.290 nan 0.000 0.580 65 K N -1.008 119.427 120.400 0.059 0.000 6.984 65 K HA -0.123 4.197 4.320 0.000 0.000 0.664 65 K C -0.811 175.837 176.600 0.080 0.000 2.558 65 K CA 0.411 56.743 56.287 0.076 0.000 1.934 65 K CB -0.686 31.844 32.500 0.050 0.000 2.338 65 K HN 0.773 nan 8.250 nan 0.000 0.216 66 V N 2.495 122.470 119.914 0.102 0.000 6.543 66 V HA 0.283 4.403 4.120 0.000 0.000 0.081 66 V C -1.204 174.965 176.094 0.125 0.000 0.913 66 V CA 0.929 63.293 62.300 0.108 0.000 1.006 66 V CB -0.050 31.855 31.823 0.135 0.000 1.948 66 V HN 1.138 nan 8.190 nan 0.000 0.546 67 K N 0.229 120.720 120.400 0.152 0.000 5.910 67 K HA -0.213 4.107 4.320 0.000 0.000 0.580 67 K C -0.579 176.166 176.600 0.242 0.000 2.530 67 K CA 1.891 58.275 56.287 0.162 0.000 1.946 67 K CB -0.746 31.826 32.500 0.121 0.000 1.720 67 K HN 0.764 nan 8.250 nan 0.000 0.309 68 F N 1.973 121.941 119.950 0.030 0.000 2.915 68 F HA 0.116 4.643 4.527 0.000 0.000 0.347 68 F C 1.246 177.053 175.800 0.012 0.000 1.104 68 F CA 0.929 58.941 58.000 0.020 0.000 1.126 68 F CB 0.575 39.588 39.000 0.020 0.000 1.145 68 F HN 0.790 nan 8.300 nan 0.000 0.541 69 E N -1.930 118.227 120.200 -0.072 0.000 2.926 69 E HA -0.134 4.216 4.350 0.000 0.000 0.177 69 E C 0.584 177.129 176.600 -0.091 0.000 0.574 69 E CA 1.121 57.432 56.400 -0.147 0.000 2.516 69 E CB -1.717 27.797 29.700 -0.311 0.000 2.782 69 E HN 0.093 nan 8.360 nan 0.000 0.716 70 V N 1.809 121.685 119.914 -0.063 0.000 2.220 70 V HA -0.079 4.041 4.120 0.000 0.000 0.246 70 V C 1.567 177.648 176.094 -0.021 0.000 1.049 70 V CA 2.202 64.481 62.300 -0.034 0.000 1.003 70 V CB -0.613 31.208 31.823 -0.004 0.000 0.634 70 V HN 0.133 nan 8.190 nan 0.000 0.444 71 K N 1.162 121.562 120.400 0.001 0.000 2.307 71 K HA 0.366 4.686 4.320 0.000 0.000 0.285 71 K C 0.523 177.097 176.600 -0.044 0.000 1.073 71 K CA 0.758 57.037 56.287 -0.013 0.000 0.996 71 K CB -0.479 32.038 32.500 0.028 0.000 0.994 71 K HN 0.540 nan 8.250 nan 0.000 0.452 72 G N 5.507 114.269 108.800 -0.063 0.000 3.772 72 G HA2 -0.190 3.770 3.960 0.000 0.000 0.339 72 G HA3 -0.190 3.770 3.960 0.000 0.000 0.339 72 G C -1.703 173.164 174.900 -0.055 0.000 1.036 72 G CA -0.820 44.241 45.100 -0.065 0.000 1.296 72 G HN 0.553 nan 8.290 nan 0.000 0.557 73 P HA 0.051 nan 4.420 nan 0.000 0.249 73 P C 0.653 177.932 177.300 -0.035 0.000 1.227 73 P CA 1.299 64.365 63.100 -0.056 0.000 0.753 73 P CB 0.060 31.728 31.700 -0.053 0.000 0.966 74 K N -0.916 119.466 120.400 -0.031 0.000 2.078 74 K HA 0.345 4.665 4.320 0.000 0.000 0.250 74 K C 0.036 176.628 176.600 -0.014 0.000 0.774 74 K CA 0.084 56.361 56.287 -0.017 0.000 0.630 74 K CB 0.140 32.627 32.500 -0.021 0.000 1.548 74 K HN -0.006 nan 8.250 nan 0.000 0.424 75 N N -1.917 116.783 118.700 -0.000 0.000 2.523 75 N HA 0.075 4.815 4.740 0.000 0.000 0.294 75 N C 0.192 175.750 175.510 0.080 0.000 0.764 75 N CA 0.200 53.277 53.050 0.045 0.000 1.116 75 N CB 0.295 38.841 38.487 0.100 0.000 2.231 75 N HN 0.475 nan 8.380 nan 0.000 1.362 76 R N 0.435 120.976 120.500 0.068 0.000 3.731 76 R HA -0.383 3.957 4.340 0.000 0.000 0.488 76 R C -0.474 175.946 176.300 0.201 0.000 0.241 76 R CA 2.481 58.622 56.100 0.069 0.000 1.531 76 R CB -1.183 29.140 30.300 0.038 0.000 0.923 76 R HN 0.547 nan 8.270 nan 0.000 0.596 77 K N 0.832 121.344 120.400 0.186 0.000 2.852 77 K HA -0.217 4.103 4.320 0.000 0.000 0.248 77 K C 0.510 177.358 176.600 0.413 0.000 0.967 77 K CA 1.470 57.861 56.287 0.173 0.000 0.724 77 K CB -1.697 30.762 32.500 -0.068 0.000 1.223 77 K HN 0.426 nan 8.250 nan 0.000 0.480 78 F N 0.160 120.256 119.950 0.243 0.000 2.706 78 F HA 0.192 4.719 4.527 0.000 0.000 0.315 78 F C 0.083 176.052 175.800 0.281 0.000 1.286 78 F CA -0.951 57.233 58.000 0.306 0.000 1.424 78 F CB -0.346 38.752 39.000 0.162 0.000 1.262 78 F HN 0.051 nan 8.300 nan 0.000 0.547 79 I N -2.036 118.717 120.570 0.305 0.000 2.722 79 I HA 0.556 4.726 4.170 0.000 0.000 0.295 79 I C 0.344 176.687 176.117 0.378 0.000 1.161 79 I CA -0.801 60.571 61.300 0.121 0.000 1.032 79 I CB 1.565 39.538 38.000 -0.045 0.000 1.244 79 I HN 0.078 nan 8.210 nan 0.000 0.421 80 S N 5.743 121.599 115.700 0.260 0.000 2.074 80 S HA 0.346 4.816 4.470 0.000 0.000 0.169 80 S C 0.959 175.663 174.600 0.173 0.000 1.394 80 S CA -0.083 58.312 58.200 0.324 0.000 1.971 80 S CB -0.206 63.006 63.200 0.021 0.000 0.449 80 S HN 0.813 nan 8.310 nan 0.000 0.364 81 I N 2.256 122.820 120.570 -0.010 0.000 3.363 81 I HA 0.022 4.192 4.170 0.000 0.000 0.234 81 I C 1.444 177.579 176.117 0.030 0.000 1.263 81 I CA -0.103 61.199 61.300 0.003 0.000 0.921 81 I CB 0.449 38.315 38.000 -0.223 0.000 1.614 81 I HN 0.840 nan 8.210 nan 0.000 0.879 82 E N 1.913 122.144 120.200 0.051 0.000 2.359 82 E HA 0.305 4.655 4.350 0.000 0.000 0.187 82 E C -0.448 176.157 176.600 0.008 0.000 1.081 82 E CA -0.162 56.260 56.400 0.036 0.000 0.929 82 E CB 0.159 29.891 29.700 0.053 0.000 1.086 82 E HN 0.460 nan 8.360 nan 0.000 0.462 83 A N 1.749 124.559 122.820 -0.017 0.000 2.611 83 A HA 0.167 4.487 4.320 0.000 0.000 0.282 83 A C -0.188 177.363 177.584 -0.056 0.000 1.114 83 A CA -0.713 51.306 52.037 -0.030 0.000 0.800 83 A CB 0.652 19.637 19.000 -0.025 0.000 1.325 83 A HN 0.266 nan 8.150 nan 0.000 0.411 84 E N 0.000 120.168 120.200 -0.053 0.000 2.725 84 E HA 0.000 4.350 4.350 0.000 0.000 0.291 84 E CA 0.000 56.358 56.400 -0.070 0.000 0.976 84 E CB 0.000 29.660 29.700 -0.066 0.000 0.812 84 E HN 0.000 nan 8.360 nan 0.000 0.440