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 1wpl_1_K DATA FIRST_RESID 1 DATA SEQUENCE MPYLLISTQI RMEVGPTMVG DEHSDPELMQ QLGASKRRVL GNNFYEYYVN DATA SEQUENCE DPPRIVLDKL ECRGFRVLSM TGVGQTLVWC LHKE 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.355 176.300 0.091 0.000 1.140 1 M CA 0.000 55.353 55.300 0.088 0.000 0.988 1 M CB 0.000 32.660 32.600 0.101 0.000 1.302 2 P HA 0.012 nan 4.420 nan 0.000 0.219 2 P C -0.113 177.228 177.300 0.069 0.000 1.154 2 P CA 1.183 64.243 63.100 -0.066 0.000 0.826 2 P CB 0.298 31.940 31.700 -0.097 0.000 0.795 3 Y N -0.019 120.458 120.300 0.295 0.000 2.299 3 Y HA 0.388 4.937 4.550 -0.002 0.000 0.326 3 Y C 0.573 176.598 175.900 0.209 0.000 1.164 3 Y CA -0.702 57.566 58.100 0.281 0.000 1.234 3 Y CB 0.807 39.377 38.460 0.183 0.000 1.219 3 Y HN -0.155 nan 8.280 nan 0.000 0.497 4 L N 4.011 125.447 121.223 0.356 0.000 2.422 4 L HA 0.614 4.953 4.340 -0.002 0.000 0.264 4 L C -1.663 175.286 176.870 0.132 0.000 0.984 4 L CA -0.655 54.258 54.840 0.123 0.000 0.819 4 L CB 1.929 43.881 42.059 -0.178 0.000 1.330 4 L HN 0.518 nan 8.230 nan 0.000 0.410 5 L N 5.843 127.118 121.223 0.086 0.000 2.372 5 L HA 0.649 4.988 4.340 -0.002 0.000 0.274 5 L C -0.673 176.255 176.870 0.096 0.000 0.988 5 L CA -0.537 54.364 54.840 0.102 0.000 0.833 5 L CB 1.705 43.811 42.059 0.077 0.000 1.236 5 L HN 0.592 nan 8.230 nan 0.000 0.410 6 I N 0.710 121.371 120.570 0.153 0.000 2.892 6 I HA 0.942 5.111 4.170 -0.002 0.000 0.306 6 I C -0.242 176.051 176.117 0.292 0.000 1.078 6 I CA -0.389 61.012 61.300 0.169 0.000 1.032 6 I CB 2.413 40.471 38.000 0.097 0.000 1.229 6 I HN 0.594 nan 8.210 nan 0.000 0.435 7 S N 1.914 117.773 115.700 0.264 0.000 2.625 7 S HA 0.782 5.250 4.470 -0.002 0.000 0.271 7 S C -0.772 173.990 174.600 0.271 0.000 1.161 7 S CA -0.604 57.770 58.200 0.289 0.000 0.820 7 S CB 1.911 65.199 63.200 0.147 0.000 1.137 7 S HN 1.013 nan 8.310 nan 0.000 0.470 8 T N 0.364 115.075 114.554 0.262 0.000 2.923 8 T HA 0.508 4.857 4.350 -0.002 0.000 0.311 8 T C -1.775 173.001 174.700 0.126 0.000 1.183 8 T CA -0.424 61.798 62.100 0.203 0.000 1.020 8 T CB 1.837 70.864 68.868 0.264 0.000 1.165 8 T HN 0.741 nan 8.240 nan 0.000 0.482 9 Q N 2.802 122.655 119.800 0.089 0.000 2.226 9 Q HA 0.629 4.968 4.340 -0.002 0.000 0.256 9 Q C 1.090 177.118 176.000 0.046 0.000 0.962 9 Q CA -0.663 55.172 55.803 0.054 0.000 0.887 9 Q CB 1.932 30.693 28.738 0.038 0.000 1.282 9 Q HN 0.787 nan 8.270 nan 0.000 0.449 10 I N -1.042 119.545 120.570 0.029 0.000 4.802 10 I HA -0.462 3.707 4.170 -0.002 0.000 0.043 10 I C 0.393 176.529 176.117 0.032 0.000 0.631 10 I CA 1.629 62.944 61.300 0.023 0.000 0.527 10 I CB -0.598 37.414 38.000 0.020 0.000 0.524 10 I HN 0.585 nan 8.210 nan 0.000 0.154 11 R N 1.463 121.989 120.500 0.043 0.000 2.494 11 R HA 0.434 4.773 4.340 -0.002 0.000 0.305 11 R C 0.618 176.964 176.300 0.076 0.000 0.959 11 R CA -0.307 55.824 56.100 0.051 0.000 0.864 11 R CB 1.621 31.945 30.300 0.040 0.000 1.159 11 R HN 0.545 nan 8.270 nan 0.000 0.446 12 M N 1.180 120.837 119.600 0.096 0.000 2.419 12 M HA 0.028 4.507 4.480 -0.002 0.000 0.264 12 M C 0.765 177.124 176.300 0.099 0.000 1.082 12 M CA 1.288 56.671 55.300 0.138 0.000 1.119 12 M CB 0.060 32.779 32.600 0.197 0.000 1.398 12 M HN 0.255 nan 8.290 nan 0.000 0.453 13 E N 1.682 121.924 120.200 0.070 0.000 2.438 13 E HA 0.149 4.498 4.350 -0.002 0.000 0.192 13 E C 0.162 176.786 176.600 0.040 0.000 1.110 13 E CA 0.112 56.541 56.400 0.049 0.000 0.893 13 E CB -0.209 29.515 29.700 0.039 0.000 0.990 13 E HN 0.414 nan 8.360 nan 0.000 0.490 14 V N -0.819 119.124 119.914 0.048 0.000 3.178 14 V HA 0.602 4.720 4.120 -0.002 0.000 0.302 14 V C -0.040 176.086 176.094 0.053 0.000 1.262 14 V CA -0.317 62.009 62.300 0.042 0.000 1.030 14 V CB 1.979 33.824 31.823 0.037 0.000 1.074 14 V HN 0.210 nan 8.190 nan 0.000 0.438 15 G N 3.180 112.012 108.800 0.052 0.000 2.508 15 G HA2 0.635 4.594 3.960 -0.002 0.000 0.278 15 G HA3 0.635 4.594 3.960 -0.002 0.000 0.278 15 G C -2.438 172.506 174.900 0.072 0.000 1.389 15 G CA -0.883 44.259 45.100 0.070 0.000 1.050 15 G HN 0.714 nan 8.290 nan 0.000 0.522 16 P HA 0.291 nan 4.420 nan 0.000 0.274 16 P C -0.818 176.562 177.300 0.135 0.000 1.246 16 P CA -0.022 63.163 63.100 0.141 0.000 0.795 16 P CB 1.172 32.976 31.700 0.174 0.000 1.006 17 T N 1.746 116.391 114.554 0.152 0.000 2.809 17 T HA 0.399 4.748 4.350 -0.002 0.000 0.284 17 T C 0.066 174.867 174.700 0.169 0.000 0.992 17 T CA -0.335 61.844 62.100 0.133 0.000 0.957 17 T CB 0.495 69.400 68.868 0.062 0.000 0.942 17 T HN 0.202 nan 8.240 nan 0.000 0.439 18 M N 3.531 123.235 119.600 0.174 0.000 2.188 18 M HA 0.239 4.718 4.480 -0.002 0.000 0.354 18 M C 0.969 177.360 176.300 0.152 0.000 1.342 18 M CA -0.374 55.041 55.300 0.191 0.000 1.117 18 M CB 0.778 33.480 32.600 0.170 0.000 1.670 18 M HN 0.514 nan 8.290 nan 0.000 0.466 19 V N 0.426 120.433 119.914 0.155 0.000 3.346 19 V HA 0.825 4.943 4.120 -0.002 0.000 0.309 19 V C 0.345 176.492 176.094 0.089 0.000 1.457 19 V CA 0.286 62.636 62.300 0.083 0.000 1.069 19 V CB -0.342 31.491 31.823 0.018 0.000 0.944 19 V HN 0.879 nan 8.190 nan 0.000 0.449 20 G N 0.428 109.341 108.800 0.188 0.000 2.355 20 G HA2 0.425 4.384 3.960 -0.002 0.000 0.296 20 G HA3 0.425 4.384 3.960 -0.002 0.000 0.296 20 G C -1.792 173.304 174.900 0.326 0.000 1.507 20 G CA -0.003 45.230 45.100 0.221 0.000 0.823 20 G HN 0.372 nan 8.290 nan 0.000 0.569 21 D N -0.792 119.763 120.400 0.258 0.000 2.588 21 D HA 0.302 4.941 4.640 -0.002 0.000 0.268 21 D C 0.684 177.123 176.300 0.232 0.000 1.176 21 D CA -0.450 53.662 54.000 0.187 0.000 1.080 21 D CB 1.699 42.539 40.800 0.067 0.000 1.186 21 D HN 0.450 nan 8.370 nan 0.000 0.619 22 E N -0.732 119.493 120.200 0.042 0.000 2.097 22 E HA -0.194 4.155 4.350 -0.002 0.000 0.196 22 E C 0.989 177.543 176.600 -0.076 0.000 1.000 22 E CA 1.140 57.489 56.400 -0.085 0.000 0.804 22 E CB -0.182 29.330 29.700 -0.313 0.000 0.740 22 E HN 0.425 nan 8.360 nan 0.000 0.454 23 H N 0.193 119.359 119.070 0.161 0.000 2.610 23 H HA 0.275 4.830 4.556 -0.002 0.000 0.302 23 H C 0.108 175.497 175.328 0.101 0.000 1.063 23 H CA -0.092 56.026 56.048 0.116 0.000 1.159 23 H CB -0.022 29.789 29.762 0.081 0.000 1.427 23 H HN -0.091 nan 8.280 nan 0.000 0.553 24 S N 0.932 116.746 115.700 0.190 0.000 2.603 24 S HA -0.030 4.439 4.470 -0.002 0.000 0.268 24 S C 0.524 175.113 174.600 -0.019 0.000 1.317 24 S CA -0.664 57.572 58.200 0.059 0.000 1.012 24 S CB 1.319 64.496 63.200 -0.039 0.000 0.926 24 S HN 0.373 nan 8.310 nan 0.000 0.539 25 D N 1.849 122.223 120.400 -0.044 0.000 2.389 25 D HA 0.064 4.703 4.640 -0.002 0.000 0.263 25 D C -1.671 174.550 176.300 -0.133 0.000 1.255 25 D CA -1.529 52.444 54.000 -0.046 0.000 0.914 25 D CB 0.883 41.676 40.800 -0.013 0.000 1.116 25 D HN 0.080 nan 8.370 nan 0.000 0.502 26 P HA -0.147 nan 4.420 nan 0.000 0.216 26 P C 1.136 178.373 177.300 -0.106 0.000 1.150 26 P CA 0.958 63.991 63.100 -0.112 0.000 0.837 26 P CB 0.294 31.983 31.700 -0.019 0.000 0.786 27 E N -0.643 119.518 120.200 -0.064 0.000 2.047 27 E HA -0.178 4.170 4.350 -0.002 0.000 0.191 27 E C 1.868 178.430 176.600 -0.063 0.000 0.987 27 E CA 0.712 57.083 56.400 -0.048 0.000 0.799 27 E CB -0.557 29.129 29.700 -0.023 0.000 0.752 27 E HN -0.008 nan 8.360 nan 0.000 0.449 28 L N 0.738 121.919 121.223 -0.069 0.000 2.046 28 L HA -0.189 4.150 4.340 -0.002 0.000 0.208 28 L C 2.181 178.970 176.870 -0.135 0.000 1.077 28 L CA 1.698 56.495 54.840 -0.071 0.000 0.747 28 L CB -0.423 41.604 42.059 -0.052 0.000 0.896 28 L HN 0.239 nan 8.230 nan 0.000 0.432 29 M N -0.856 118.607 119.600 -0.228 0.000 2.108 29 M HA -0.246 4.233 4.480 -0.002 0.000 0.261 29 M C 2.305 178.504 176.300 -0.167 0.000 1.066 29 M CA 1.787 56.903 55.300 -0.306 0.000 1.107 29 M CB -1.400 30.781 32.600 -0.699 0.000 1.356 29 M HN 0.527 nan 8.290 nan 0.000 0.406 30 Q N 0.345 120.071 119.800 -0.123 0.000 2.079 30 Q HA -0.200 4.139 4.340 -0.002 0.000 0.200 30 Q C 1.961 177.926 176.000 -0.058 0.000 0.974 30 Q CA 1.453 57.217 55.803 -0.067 0.000 0.840 30 Q CB 0.018 28.730 28.738 -0.045 0.000 0.898 30 Q HN 0.591 nan 8.270 nan 0.000 0.430 31 Q N -0.027 119.739 119.800 -0.058 0.000 2.181 31 Q HA -0.137 4.202 4.340 -0.002 0.000 0.205 31 Q C 1.986 177.956 176.000 -0.051 0.000 0.980 31 Q CA 1.147 56.924 55.803 -0.043 0.000 0.862 31 Q CB 0.009 28.729 28.738 -0.031 0.000 0.905 31 Q HN 0.422 nan 8.270 nan 0.000 0.429 32 L N -1.087 120.094 121.223 -0.070 0.000 2.492 32 L HA 0.100 4.439 4.340 -0.002 0.000 0.223 32 L C 1.158 177.987 176.870 -0.069 0.000 1.132 32 L CA 0.437 55.233 54.840 -0.074 0.000 0.850 32 L CB -0.059 41.944 42.059 -0.094 0.000 0.966 32 L HN 0.412 nan 8.230 nan 0.000 0.454 33 G N 0.395 109.155 108.800 -0.067 0.000 2.149 33 G HA2 -0.237 3.722 3.960 -0.002 0.000 0.235 33 G HA3 -0.237 3.722 3.960 -0.002 0.000 0.235 33 G C 0.278 175.122 174.900 -0.094 0.000 1.018 33 G CA 0.038 45.099 45.100 -0.066 0.000 0.728 33 G HN 0.487 nan 8.290 nan 0.000 0.508 34 A N -0.242 122.525 122.820 -0.088 0.000 2.340 34 A HA 0.823 5.142 4.320 -0.002 0.000 0.268 34 A C 0.715 178.266 177.584 -0.055 0.000 1.100 34 A CA 0.738 52.713 52.037 -0.103 0.000 0.803 34 A CB 0.783 19.773 19.000 -0.016 0.000 1.043 34 A HN 1.041 nan 8.150 nan 0.000 0.488 35 S N 0.507 116.071 115.700 -0.227 0.000 2.638 35 S HA 0.519 4.988 4.470 -0.002 0.000 0.298 35 S C -0.189 174.417 174.600 0.010 0.000 1.111 35 S CA -0.752 57.377 58.200 -0.119 0.000 1.027 35 S CB 1.417 64.475 63.200 -0.237 0.000 1.064 35 S HN 0.695 nan 8.310 nan 0.000 0.525 36 K N 1.374 121.783 120.400 0.014 0.000 2.159 36 K HA 0.548 4.866 4.320 -0.002 0.000 0.266 36 K C -0.430 176.230 176.600 0.101 0.000 0.975 36 K CA -0.644 55.549 56.287 -0.156 0.000 0.865 36 K CB 0.731 33.003 32.500 -0.380 0.000 1.087 36 K HN 0.819 nan 8.250 nan 0.000 0.446 37 R N 1.784 122.381 120.500 0.163 0.000 2.733 37 R HA 0.404 4.743 4.340 -0.002 0.000 0.272 37 R C -1.560 174.748 176.300 0.015 0.000 1.029 37 R CA -1.165 55.026 56.100 0.153 0.000 0.888 37 R CB 1.279 31.648 30.300 0.116 0.000 1.251 37 R HN 0.532 nan 8.270 nan 0.000 0.464 38 R N 2.216 122.606 120.500 -0.183 0.000 2.472 38 R HA 0.291 4.629 4.340 -0.002 0.000 0.294 38 R C -1.204 174.890 176.300 -0.344 0.000 1.243 38 R CA -0.558 55.257 56.100 -0.475 0.000 1.023 38 R CB 1.685 31.426 30.300 -0.931 0.000 1.157 38 R HN 0.481 nan 8.270 nan 0.000 0.530 39 V N 5.056 124.779 119.914 -0.318 0.000 2.655 39 V HA 0.002 4.121 4.120 -0.002 0.000 0.300 39 V C 1.219 177.149 176.094 -0.272 0.000 1.044 39 V CA -0.180 61.965 62.300 -0.258 0.000 1.095 39 V CB 0.934 32.621 31.823 -0.226 0.000 0.952 39 V HN 0.719 nan 8.190 nan 0.000 0.485 40 L N 4.800 125.905 121.223 -0.197 0.000 2.601 40 L HA 0.267 4.606 4.340 -0.002 0.000 0.277 40 L C 1.308 178.073 176.870 -0.175 0.000 1.219 40 L CA 1.459 56.198 54.840 -0.170 0.000 0.915 40 L CB -0.083 41.904 42.059 -0.119 0.000 1.160 40 L HN 1.075 nan 8.230 nan 0.000 0.494 41 G N 2.947 111.637 108.800 -0.182 0.000 2.284 41 G HA2 -0.242 3.716 3.960 -0.002 0.000 0.216 41 G HA3 -0.242 3.716 3.960 -0.002 0.000 0.216 41 G C 0.162 174.930 174.900 -0.220 0.000 1.009 41 G CA -0.274 44.730 45.100 -0.161 0.000 0.625 41 G HN 0.581 nan 8.290 nan 0.000 0.501 42 N N 0.951 119.425 118.700 -0.376 0.000 2.479 42 N HA 0.412 5.151 4.740 -0.002 0.000 0.285 42 N C -0.280 174.851 175.510 -0.632 0.000 1.075 42 N CA -0.295 52.354 53.050 -0.669 0.000 0.967 42 N CB 0.850 38.585 38.487 -1.254 0.000 1.137 42 N HN 0.419 nan 8.380 nan 0.000 0.472 43 N N 1.359 119.801 118.700 -0.430 0.000 2.920 43 N HA 0.232 4.971 4.740 -0.002 0.000 0.310 43 N C -1.255 174.235 175.510 -0.033 0.000 1.384 43 N CA -0.342 52.596 53.050 -0.186 0.000 1.083 43 N CB -0.158 38.318 38.487 -0.018 0.000 1.389 43 N HN 0.436 nan 8.380 nan 0.000 0.521 44 F N -3.041 116.821 119.950 -0.146 0.000 2.769 44 F HA 0.401 4.928 4.527 -0.001 0.000 0.313 44 F C -1.685 173.987 175.800 -0.213 0.000 1.146 44 F CA -1.686 56.251 58.000 -0.104 0.000 0.934 44 F CB 0.482 39.463 39.000 -0.033 0.000 1.283 44 F HN -0.200 nan 8.300 nan 0.000 0.443 45 Y N 1.114 121.533 120.300 0.198 0.000 2.354 45 Y HA 0.594 5.142 4.550 -0.002 0.000 0.322 45 Y C 0.224 176.214 175.900 0.150 0.000 1.253 45 Y CA -0.154 57.980 58.100 0.056 0.000 1.272 45 Y CB 1.463 39.875 38.460 -0.079 0.000 1.255 45 Y HN 0.725 nan 8.280 nan 0.000 0.500 46 E N 0.090 120.405 120.200 0.191 0.000 2.408 46 E HA 0.440 4.789 4.350 -0.002 0.000 0.275 46 E C -2.200 174.440 176.600 0.067 0.000 0.935 46 E CA -1.036 55.473 56.400 0.181 0.000 0.775 46 E CB 1.775 31.631 29.700 0.260 0.000 1.277 46 E HN 0.523 nan 8.360 nan 0.000 0.455 47 Y N 0.769 121.194 120.300 0.208 0.000 2.360 47 Y HA 0.463 5.012 4.550 -0.001 0.000 0.337 47 Y C -0.604 175.424 175.900 0.213 0.000 1.039 47 Y CA -0.487 57.712 58.100 0.164 0.000 1.109 47 Y CB 1.571 40.071 38.460 0.067 0.000 1.201 47 Y HN 0.580 nan 8.280 nan 0.000 0.458 48 Y N 0.759 121.171 120.300 0.187 0.000 2.655 48 Y HA 0.851 5.400 4.550 -0.002 0.000 0.336 48 Y C -1.704 174.249 175.900 0.088 0.000 1.154 48 Y CA -1.737 56.432 58.100 0.115 0.000 1.055 48 Y CB 1.020 39.529 38.460 0.083 0.000 1.295 48 Y HN 0.378 nan 8.280 nan 0.000 0.465 49 V N -1.009 118.919 119.914 0.022 0.000 3.049 49 V HA 0.510 4.629 4.120 -0.002 0.000 0.309 49 V C -0.716 175.443 176.094 0.108 0.000 1.148 49 V CA -1.011 61.247 62.300 -0.070 0.000 0.990 49 V CB 2.086 33.879 31.823 -0.049 0.000 1.039 49 V HN 0.930 nan 8.190 nan 0.000 0.430 50 N N 0.736 119.479 118.700 0.072 0.000 2.461 50 N HA 0.059 4.798 4.740 -0.002 0.000 0.188 50 N C 0.023 175.569 175.510 0.060 0.000 1.134 50 N CA 0.270 53.385 53.050 0.108 0.000 0.878 50 N CB -0.017 38.526 38.487 0.092 0.000 0.972 50 N HN 0.772 nan 8.380 nan 0.000 0.456 51 D N 1.597 122.015 120.400 0.030 0.000 2.339 51 D HA 0.207 4.846 4.640 -0.002 0.000 0.245 51 D C -2.204 174.101 176.300 0.008 0.000 1.115 51 D CA -1.168 52.837 54.000 0.007 0.000 0.917 51 D CB 0.901 41.689 40.800 -0.020 0.000 1.192 51 D HN 0.001 nan 8.370 nan 0.000 0.428 52 P HA 0.078 nan 4.420 nan 0.000 0.274 52 P C -1.701 175.564 177.300 -0.058 0.000 1.237 52 P CA -0.994 62.105 63.100 -0.003 0.000 0.793 52 P CB 0.267 31.966 31.700 -0.001 0.000 0.977 53 P HA -0.178 nan 4.420 nan 0.000 0.218 53 P C 1.478 178.566 177.300 -0.353 0.000 1.148 53 P CA 1.537 64.465 63.100 -0.286 0.000 0.822 53 P CB 0.155 31.587 31.700 -0.447 0.000 0.784 54 R N -0.176 120.193 120.500 -0.219 0.000 2.083 54 R HA -0.112 4.227 4.340 -0.002 0.000 0.237 54 R C 2.300 178.512 176.300 -0.148 0.000 1.137 54 R CA 1.377 57.370 56.100 -0.178 0.000 0.951 54 R CB -0.540 29.711 30.300 -0.082 0.000 0.851 54 R HN 0.075 nan 8.270 nan 0.000 0.434 55 I N 0.719 121.224 120.570 -0.108 0.000 2.226 55 I HA -0.215 3.953 4.170 -0.002 0.000 0.245 55 I C 2.368 178.423 176.117 -0.104 0.000 1.100 55 I CA 1.117 62.367 61.300 -0.083 0.000 1.374 55 I CB -0.892 37.074 38.000 -0.056 0.000 1.057 55 I HN 0.053 nan 8.210 nan 0.000 0.413 56 V N 0.730 120.562 119.914 -0.137 0.000 2.515 56 V HA -0.200 3.919 4.120 -0.002 0.000 0.250 56 V C 2.521 178.507 176.094 -0.180 0.000 1.058 56 V CA 1.083 63.295 62.300 -0.148 0.000 1.064 56 V CB -0.446 31.283 31.823 -0.156 0.000 0.675 56 V HN 0.324 nan 8.190 nan 0.000 0.461 57 L N -0.373 120.708 121.223 -0.236 0.000 2.093 57 L HA -0.128 4.211 4.340 -0.002 0.000 0.208 57 L C 2.342 179.140 176.870 -0.120 0.000 1.085 57 L CA 1.363 56.066 54.840 -0.228 0.000 0.755 57 L CB -0.600 41.270 42.059 -0.315 0.000 0.904 57 L HN 0.315 nan 8.230 nan 0.000 0.435 58 D N 0.238 120.579 120.400 -0.099 0.000 2.117 58 D HA -0.150 4.489 4.640 -0.002 0.000 0.198 58 D C 2.177 178.453 176.300 -0.040 0.000 0.982 58 D CA 1.076 55.042 54.000 -0.056 0.000 0.828 58 D CB -0.005 40.766 40.800 -0.049 0.000 0.967 58 D HN 0.236 nan 8.370 nan 0.000 0.464 59 K N 0.251 120.619 120.400 -0.053 0.000 2.097 59 K HA -0.043 4.276 4.320 -0.002 0.000 0.206 59 K C 2.243 178.834 176.600 -0.014 0.000 1.049 59 K CA 0.572 56.837 56.287 -0.038 0.000 0.933 59 K CB -0.117 32.350 32.500 -0.054 0.000 0.717 59 K HN 0.176 nan 8.250 nan 0.000 0.442 60 L N 0.671 121.876 121.223 -0.031 0.000 2.217 60 L HA -0.147 4.192 4.340 -0.002 0.000 0.211 60 L C 2.474 179.439 176.870 0.159 0.000 1.107 60 L CA 0.825 55.684 54.840 0.031 0.000 0.783 60 L CB -0.294 41.697 42.059 -0.113 0.000 0.919 60 L HN 0.226 nan 8.230 nan 0.000 0.442 61 E N 0.181 120.423 120.200 0.069 0.000 2.051 61 E HA -0.227 4.122 4.350 -0.002 0.000 0.192 61 E C 2.252 178.880 176.600 0.046 0.000 0.991 61 E CA 1.921 58.356 56.400 0.058 0.000 0.799 61 E CB -0.212 29.498 29.700 0.018 0.000 0.748 61 E HN 0.450 nan 8.360 nan 0.000 0.449 62 C N 0.507 119.827 119.300 0.033 0.000 2.422 62 C HA 0.015 4.473 4.460 -0.002 0.000 0.279 62 C C 2.106 177.113 174.990 0.028 0.000 1.305 62 C CA 0.708 59.737 59.018 0.018 0.000 1.757 62 C CB -1.060 26.685 27.740 0.008 0.000 1.962 62 C HN 0.298 nan 8.230 nan 0.000 0.499 63 R N 0.465 121.016 120.500 0.085 0.000 2.391 63 R HA 0.297 4.636 4.340 -0.002 0.000 0.249 63 R C 1.308 177.613 176.300 0.009 0.000 0.957 63 R CA 0.524 56.684 56.100 0.101 0.000 1.093 63 R CB -0.581 29.850 30.300 0.219 0.000 1.156 63 R HN 0.495 nan 8.270 nan 0.000 0.526 64 G N -0.104 108.675 108.800 -0.034 0.000 2.182 64 G HA2 -0.285 3.673 3.960 -0.002 0.000 0.248 64 G HA3 -0.285 3.673 3.960 -0.002 0.000 0.248 64 G C -0.266 174.430 174.900 -0.340 0.000 1.042 64 G CA -0.250 44.736 45.100 -0.190 0.000 0.775 64 G HN 0.243 nan 8.290 nan 0.000 0.501 65 F N -0.606 119.301 119.950 -0.071 0.000 2.470 65 F HA 0.809 5.335 4.527 -0.002 0.000 0.329 65 F C 0.729 176.509 175.800 -0.032 0.000 1.072 65 F CA -0.950 57.011 58.000 -0.065 0.000 0.989 65 F CB 1.746 40.719 39.000 -0.045 0.000 1.193 65 F HN 0.131 nan 8.300 nan 0.000 0.481 66 R N 1.126 121.745 120.500 0.197 0.000 2.686 66 R HA 0.635 4.974 4.340 -0.002 0.000 0.283 66 R C -1.898 174.515 176.300 0.188 0.000 0.978 66 R CA -0.730 55.456 56.100 0.144 0.000 0.897 66 R CB 1.962 32.319 30.300 0.094 0.000 1.192 66 R HN 0.530 nan 8.270 nan 0.000 0.457 67 V N 5.958 125.969 119.914 0.163 0.000 2.479 67 V HA 0.016 4.135 4.120 -0.002 0.000 0.281 67 V C 0.804 177.014 176.094 0.192 0.000 1.031 67 V CA 0.178 62.601 62.300 0.204 0.000 1.038 67 V CB 1.132 33.087 31.823 0.220 0.000 0.981 67 V HN 0.754 nan 8.190 nan 0.000 0.478 68 L N 4.347 125.697 121.223 0.212 0.000 2.316 68 L HA 0.317 4.655 4.340 -0.002 0.000 0.207 68 L C 0.975 177.926 176.870 0.135 0.000 1.070 68 L CA 1.275 56.220 54.840 0.174 0.000 0.820 68 L CB 0.313 42.498 42.059 0.210 0.000 0.992 68 L HN 0.706 nan 8.230 nan 0.000 0.466 69 S N -0.904 114.882 115.700 0.142 0.000 2.547 69 S HA 0.639 5.108 4.470 -0.002 0.000 0.270 69 S C -1.308 173.323 174.600 0.051 0.000 1.150 69 S CA -0.610 57.638 58.200 0.080 0.000 0.850 69 S CB 1.142 64.366 63.200 0.041 0.000 1.118 69 S HN 0.036 nan 8.310 nan 0.000 0.461 70 M N 3.296 122.867 119.600 -0.048 0.000 2.393 70 M HA 0.646 5.125 4.480 -0.002 0.000 0.299 70 M C -1.245 174.902 176.300 -0.255 0.000 1.103 70 M CA -0.073 55.064 55.300 -0.271 0.000 0.910 70 M CB 2.047 34.428 32.600 -0.365 0.000 1.659 70 M HN 0.702 nan 8.290 nan 0.000 0.445 71 T N 2.100 116.460 114.554 -0.323 0.000 2.816 71 T HA 0.800 5.149 4.350 -0.002 0.000 0.299 71 T C -1.045 173.509 174.700 -0.244 0.000 1.230 71 T CA -0.397 61.570 62.100 -0.221 0.000 1.007 71 T CB 1.909 70.695 68.868 -0.136 0.000 1.289 71 T HN 0.893 nan 8.240 nan 0.000 0.508 72 G N 0.548 109.249 108.800 -0.165 0.000 2.415 72 G HA2 0.622 4.581 3.960 -0.002 0.000 0.327 72 G HA3 0.622 4.581 3.960 -0.002 0.000 0.327 72 G C -1.286 173.558 174.900 -0.094 0.000 1.182 72 G CA -0.465 44.552 45.100 -0.139 0.000 0.924 72 G HN 0.828 nan 8.290 nan 0.000 0.470 73 V N 3.589 123.456 119.914 -0.079 0.000 2.462 73 V HA 0.723 4.842 4.120 -0.002 0.000 0.288 73 V C 0.755 176.826 176.094 -0.039 0.000 1.020 73 V CA 1.199 63.467 62.300 -0.054 0.000 0.857 73 V CB 0.532 32.326 31.823 -0.049 0.000 1.013 73 V HN 2.266 nan 8.190 nan 0.000 0.431 74 G N 6.288 115.069 108.800 -0.032 0.000 2.536 74 G HA2 -0.254 3.705 3.960 -0.002 0.000 0.280 74 G HA3 -0.254 3.705 3.960 -0.002 0.000 0.280 74 G C 0.280 175.166 174.900 -0.024 0.000 1.152 74 G CA 0.577 45.664 45.100 -0.022 0.000 0.970 74 G HN 0.874 nan 8.290 nan 0.000 0.549 75 Q N 1.209 121.000 119.800 -0.016 0.000 2.198 75 Q HA 0.283 4.622 4.340 -0.002 0.000 0.209 75 Q C 0.477 176.469 176.000 -0.013 0.000 0.848 75 Q CA 0.601 56.396 55.803 -0.013 0.000 0.974 75 Q CB 0.672 29.407 28.738 -0.004 0.000 1.115 75 Q HN 0.518 nan 8.270 nan 0.000 0.494 76 T N 1.119 115.660 114.554 -0.022 0.000 2.829 76 T HA 0.428 4.776 4.350 -0.002 0.000 0.282 76 T C -0.621 174.036 174.700 -0.071 0.000 0.990 76 T CA -0.448 61.640 62.100 -0.020 0.000 1.028 76 T CB 1.281 70.146 68.868 -0.005 0.000 0.951 76 T HN -0.026 nan 8.240 nan 0.000 0.460 77 L N 4.558 125.726 121.223 -0.091 0.000 2.282 77 L HA 0.655 4.994 4.340 -0.002 0.000 0.288 77 L C -0.829 175.850 176.870 -0.318 0.000 1.033 77 L CA -0.360 54.313 54.840 -0.278 0.000 0.807 77 L CB 1.293 43.161 42.059 -0.320 0.000 1.209 77 L HN 0.436 nan 8.230 nan 0.000 0.423 78 V N 3.799 123.456 119.914 -0.428 0.000 2.680 78 V HA 0.511 4.630 4.120 -0.002 0.000 0.309 78 V C -0.940 174.938 176.094 -0.361 0.000 1.052 78 V CA -0.814 61.346 62.300 -0.232 0.000 0.908 78 V CB 2.153 33.917 31.823 -0.099 0.000 1.001 78 V HN 0.644 nan 8.190 nan 0.000 0.431 79 W N 2.215 123.528 121.300 0.020 0.000 2.656 79 W HA 0.471 5.130 4.660 -0.002 0.000 0.327 79 W C -0.583 175.961 176.519 0.042 0.000 1.041 79 W CA -0.726 56.637 57.345 0.030 0.000 1.229 79 W CB 1.960 31.436 29.460 0.026 0.000 1.397 79 W HN 0.586 nan 8.180 nan 0.000 0.479 80 C N 6.254 125.709 119.300 0.257 0.000 2.251 80 C HA 0.703 5.162 4.460 -0.002 0.000 0.323 80 C C -0.252 174.911 174.990 0.289 0.000 1.241 80 C CA -0.224 58.929 59.018 0.225 0.000 1.601 80 C CB -1.283 26.547 27.740 0.149 0.000 2.251 80 C HN 0.490 nan 8.230 nan 0.000 0.488 81 L N 5.316 126.719 121.223 0.301 0.000 2.330 81 L HA 0.608 4.947 4.340 -0.002 0.000 0.271 81 L C -0.142 176.997 176.870 0.447 0.000 1.013 81 L CA -0.293 54.741 54.840 0.323 0.000 0.816 81 L CB 1.310 43.496 42.059 0.211 0.000 1.287 81 L HN 0.683 nan 8.230 nan 0.000 0.435 82 H N 1.637 120.854 119.070 0.245 0.000 2.637 82 H HA 0.390 4.945 4.556 -0.002 0.000 0.363 82 H C -0.873 174.426 175.328 -0.048 0.000 1.131 82 H CA -0.860 55.186 56.048 -0.003 0.000 1.183 82 H CB 1.492 31.152 29.762 -0.170 0.000 1.637 82 H HN 0.250 nan 8.280 nan 0.000 0.531 83 K N 3.710 123.613 120.400 -0.829 0.000 2.294 83 K HA 0.120 4.439 4.320 -0.002 0.000 0.288 83 K C -0.574 175.483 176.600 -0.905 0.000 1.072 83 K CA 0.362 56.039 56.287 -1.016 0.000 0.960 83 K CB -0.203 31.755 32.500 -0.904 0.000 1.043 83 K HN 0.778 nan 8.250 nan 0.000 0.455 84 E N 0.000 119.873 120.200 -0.545 0.000 2.725 84 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 84 E CA 0.000 56.215 56.400 -0.308 0.000 0.976 84 E CB 0.000 29.627 29.700 -0.121 0.000 0.812 84 E HN 0.000 nan 8.360 nan 0.000 0.440