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 2zjp_1_T DATA FIRST_RESID 2 DATA SEQUENCE AHKKGVGSSK NGRDSNPKYL GVKKFGGEVV KAGNILVRQR GTKFKAGQGV DATA SEQUENCE GMGRDHTLFA LSDGKVVFIN KGKGARFISI EAAQ 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.799 177.584 0.358 0.000 1.274 2 A CA 0.000 52.175 52.037 0.230 0.000 0.836 2 A CB 0.000 19.098 19.000 0.164 0.000 0.831 3 H N -1.410 117.660 119.070 -0.000 0.000 5.287 3 H HA 0.316 4.872 4.556 0.000 0.000 0.146 3 H C -0.582 174.745 175.328 -0.000 0.000 1.313 3 H CA 0.549 56.597 56.048 -0.000 0.000 0.229 3 H CB -0.304 29.458 29.762 -0.000 0.000 1.669 3 H HN 1.143 nan 8.280 nan 0.000 0.235 4 K N 0.309 120.474 120.400 -0.392 0.000 3.541 4 K HA 0.388 4.708 4.320 0.000 0.000 0.139 4 K C -1.159 175.290 176.600 -0.252 0.000 1.045 4 K CA -0.368 55.739 56.287 -0.301 0.000 0.839 4 K CB 0.100 32.539 32.500 -0.101 0.000 0.764 4 K HN 0.194 nan 8.250 nan 0.000 0.401 5 K N 0.487 120.637 120.400 -0.417 0.000 1.956 5 K HA 0.615 4.935 4.320 0.000 0.000 0.245 5 K C 0.067 176.624 176.600 -0.072 0.000 1.015 5 K CA -0.289 55.944 56.287 -0.089 0.000 0.864 5 K CB 0.205 32.795 32.500 0.150 0.000 1.570 5 K HN 0.239 nan 8.250 nan 0.000 0.577 6 G N -0.215 108.617 108.800 0.053 0.000 2.448 6 G HA2 0.345 4.305 3.960 0.000 0.000 0.285 6 G HA3 0.345 4.305 3.960 0.000 0.000 0.285 6 G C 0.695 175.671 174.900 0.127 0.000 1.176 6 G CA -0.621 44.512 45.100 0.055 0.000 0.852 6 G HN 0.189 nan 8.290 nan 0.000 0.530 7 V N 2.037 122.003 119.914 0.086 0.000 2.223 7 V HA 0.049 4.169 4.120 0.000 0.000 0.244 7 V C 1.880 178.015 176.094 0.068 0.000 1.045 7 V CA 2.087 64.445 62.300 0.096 0.000 1.000 7 V CB -1.098 30.757 31.823 0.055 0.000 0.635 7 V HN 0.812 nan 8.190 nan 0.000 0.445 8 G N -0.883 107.943 108.800 0.043 0.000 2.420 8 G HA2 0.470 4.430 3.960 0.000 0.000 0.331 8 G HA3 0.470 4.430 3.960 0.000 0.000 0.331 8 G C -0.612 174.303 174.900 0.025 0.000 1.168 8 G CA -0.260 44.856 45.100 0.027 0.000 0.936 8 G HN 0.205 nan 8.290 nan 0.000 0.479 9 S N 0.913 116.624 115.700 0.018 0.000 2.498 9 S HA 0.262 4.732 4.470 0.000 0.000 0.281 9 S C 0.977 175.584 174.600 0.012 0.000 1.265 9 S CA -0.335 57.874 58.200 0.016 0.000 1.071 9 S CB 0.447 63.654 63.200 0.010 0.000 0.894 9 S HN 0.637 nan 8.310 nan 0.000 0.491 10 S N 3.493 119.200 115.700 0.012 0.000 2.580 10 S HA 0.178 4.648 4.470 0.000 0.000 0.266 10 S C 0.157 174.760 174.600 0.006 0.000 1.354 10 S CA -0.512 57.693 58.200 0.008 0.000 1.008 10 S CB 0.066 63.271 63.200 0.008 0.000 0.898 10 S HN 0.683 nan 8.310 nan 0.000 0.555 11 K N 0.748 121.150 120.400 0.004 0.000 3.851 11 K HA -0.138 4.183 4.320 0.000 0.000 0.284 11 K C -0.384 176.217 176.600 0.002 0.000 1.048 11 K CA 0.156 56.444 56.287 0.002 0.000 0.862 11 K CB -1.592 30.910 32.500 0.002 0.000 1.439 11 K HN 0.480 nan 8.250 nan 0.000 0.446 12 N N -0.410 118.291 118.700 0.001 0.000 2.868 12 N HA 0.563 5.303 4.740 0.000 0.000 0.301 12 N C 1.191 176.700 175.510 -0.002 0.000 1.364 12 N CA 0.334 53.384 53.050 -0.000 0.000 0.767 12 N CB 0.797 39.284 38.487 0.000 0.000 1.120 12 N HN 0.434 nan 8.380 nan 0.000 0.470 13 G N -0.392 108.407 108.800 -0.003 0.000 4.106 13 G HA2 -0.105 3.855 3.960 0.000 0.000 0.220 13 G HA3 -0.105 3.855 3.960 0.000 0.000 0.220 13 G C -0.011 174.886 174.900 -0.005 0.000 0.853 13 G CA -0.418 44.680 45.100 -0.004 0.000 0.920 13 G HN 0.414 nan 8.290 nan 0.000 0.715 14 R N 1.736 122.233 120.500 -0.005 0.000 2.679 14 R HA 0.477 4.817 4.340 0.000 0.000 0.268 14 R C 0.045 176.340 176.300 -0.007 0.000 1.044 14 R CA 0.823 56.919 56.100 -0.006 0.000 1.105 14 R CB -0.082 30.215 30.300 -0.005 0.000 0.989 14 R HN 0.261 nan 8.270 nan 0.000 0.447 15 D N 0.138 120.532 120.400 -0.009 0.000 10.746 15 D HA -0.146 4.494 4.640 0.000 0.000 0.347 15 D C -0.685 175.606 176.300 -0.014 0.000 3.135 15 D CA 1.044 55.037 54.000 -0.011 0.000 2.657 15 D CB -0.939 39.856 40.800 -0.009 0.000 1.219 15 D HN 0.540 nan 8.370 nan 0.000 0.943 16 S N 0.052 115.741 115.700 -0.018 0.000 3.930 16 S HA 0.544 5.014 4.470 0.000 0.000 0.291 16 S C -1.762 172.823 174.600 -0.026 0.000 1.078 16 S CA -0.221 57.967 58.200 -0.021 0.000 1.259 16 S CB 0.920 64.105 63.200 -0.025 0.000 1.724 16 S HN 0.558 nan 8.310 nan 0.000 0.513 17 N N 0.553 119.231 118.700 -0.036 0.000 2.405 17 N HA 0.370 5.110 4.740 0.000 0.000 0.274 17 N C -2.547 172.917 175.510 -0.076 0.000 1.170 17 N CA -0.877 52.146 53.050 -0.045 0.000 0.848 17 N CB 1.450 39.916 38.487 -0.035 0.000 1.629 17 N HN 0.202 nan 8.380 nan 0.000 0.481 18 P HA -0.220 nan 4.420 nan 0.000 0.214 18 P C -0.548 176.590 177.300 -0.271 0.000 1.169 18 P CA 1.764 64.766 63.100 -0.164 0.000 0.908 18 P CB 0.054 31.685 31.700 -0.115 0.000 0.791 19 K N -4.157 116.128 120.400 -0.191 0.000 7.206 19 K HA -0.233 4.087 4.320 0.000 0.000 0.574 19 K C -1.000 175.410 176.600 -0.317 0.000 2.585 19 K CA 0.744 56.931 56.287 -0.166 0.000 2.031 19 K CB -1.654 30.783 32.500 -0.105 0.000 2.135 19 K HN 0.127 nan 8.250 nan 0.000 0.221 20 Y N 0.350 120.651 120.300 0.002 0.000 2.990 20 Y HA 0.640 5.190 4.550 0.000 0.000 0.244 20 Y C 0.034 175.933 175.900 -0.001 0.000 2.223 20 Y CA -0.257 57.844 58.100 0.002 0.000 0.976 20 Y CB 0.296 38.757 38.460 0.003 0.000 2.399 20 Y HN 0.716 nan 8.280 nan 0.000 0.388 21 L N -0.582 120.778 121.223 0.229 0.000 0.584 21 L HA 0.186 4.526 4.340 0.000 0.000 0.356 21 L C -0.114 176.789 176.870 0.056 0.000 0.944 21 L CA 0.551 55.445 54.840 0.089 0.000 1.223 21 L CB -1.554 40.545 42.059 0.065 0.000 0.011 21 L HN 1.142 nan 8.230 nan 0.000 0.091 22 G N -0.054 108.741 108.800 -0.009 0.000 2.439 22 G HA2 0.351 4.311 3.960 0.000 0.000 0.186 22 G HA3 0.351 4.311 3.960 0.000 0.000 0.186 22 G C -1.612 173.191 174.900 -0.161 0.000 1.260 22 G CA -0.120 44.949 45.100 -0.051 0.000 1.020 22 G HN 0.860 nan 8.290 nan 0.000 0.470 23 V N 2.185 121.957 119.914 -0.237 0.000 2.357 23 V HA 0.466 4.586 4.120 0.000 0.000 0.284 23 V C 0.626 176.447 176.094 -0.454 0.000 1.018 23 V CA -0.602 61.421 62.300 -0.463 0.000 0.841 23 V CB 1.497 32.853 31.823 -0.778 0.000 0.991 23 V HN 0.660 nan 8.190 nan 0.000 0.437 24 K N 2.198 122.414 120.400 -0.306 0.000 2.166 24 K HA 0.222 4.542 4.320 0.000 0.000 0.201 24 K C 0.373 176.896 176.600 -0.128 0.000 1.052 24 K CA 0.699 56.889 56.287 -0.161 0.000 0.969 24 K CB 0.238 32.685 32.500 -0.088 0.000 0.761 24 K HN 0.318 nan 8.250 nan 0.000 0.459 25 K N 0.858 121.148 120.400 -0.183 0.000 2.545 25 K HA 0.310 4.630 4.320 0.000 0.000 0.252 25 K C -0.654 175.931 176.600 -0.024 0.000 0.948 25 K CA -0.516 55.758 56.287 -0.021 0.000 0.827 25 K CB 0.909 33.438 32.500 0.048 0.000 1.128 25 K HN -0.181 nan 8.250 nan 0.000 0.429 26 F N 0.106 120.081 119.950 0.041 0.000 2.375 26 F HA 0.341 4.868 4.527 0.000 0.000 0.313 26 F C 1.822 177.563 175.800 -0.099 0.000 1.176 26 F CA -0.284 57.631 58.000 -0.142 0.000 1.142 26 F CB 0.421 39.292 39.000 -0.215 0.000 1.275 26 F HN 0.548 nan 8.300 nan 0.000 0.544 27 G N -0.009 108.603 108.800 -0.313 0.000 2.272 27 G HA2 0.375 4.335 3.960 0.000 0.000 0.247 27 G HA3 0.375 4.335 3.960 0.000 0.000 0.247 27 G C 0.835 175.779 174.900 0.073 0.000 1.272 27 G CA 0.190 45.290 45.100 0.000 0.000 0.921 27 G HN 1.350 nan 8.290 nan 0.000 0.495 28 G N 1.566 110.446 108.800 0.132 0.000 2.176 28 G HA2 -0.225 3.735 3.960 0.000 0.000 0.232 28 G HA3 -0.225 3.735 3.960 0.000 0.000 0.232 28 G C 0.230 175.179 174.900 0.081 0.000 0.986 28 G CA 0.223 45.374 45.100 0.086 0.000 0.643 28 G HN 0.736 nan 8.290 nan 0.000 0.522 29 E N 0.778 121.044 120.200 0.110 0.000 2.152 29 E HA 0.401 4.751 4.350 0.000 0.000 0.285 29 E C 0.651 177.302 176.600 0.085 0.000 1.043 29 E CA -0.611 55.847 56.400 0.097 0.000 0.839 29 E CB 1.513 31.290 29.700 0.129 0.000 1.069 29 E HN 0.115 nan 8.360 nan 0.000 0.399 30 V N 6.035 125.986 119.914 0.062 0.000 2.519 30 V HA -0.116 4.004 4.120 0.000 0.000 0.258 30 V C 0.997 177.123 176.094 0.054 0.000 0.989 30 V CA 0.238 62.570 62.300 0.052 0.000 1.170 30 V CB -1.224 30.623 31.823 0.039 0.000 1.066 30 V HN 0.437 nan 8.190 nan 0.000 0.469 31 V N 3.755 123.705 119.914 0.059 0.000 4.084 31 V HA 0.216 4.336 4.120 0.000 0.000 0.270 31 V C 0.343 176.465 176.094 0.047 0.000 0.912 31 V CA 0.007 62.340 62.300 0.056 0.000 0.918 31 V CB -0.081 31.773 31.823 0.052 0.000 1.196 31 V HN 0.879 nan 8.190 nan 0.000 0.422 32 K N -1.813 118.615 120.400 0.047 0.000 2.736 32 K HA 0.564 4.884 4.320 0.000 0.000 0.290 32 K C -1.312 175.320 176.600 0.053 0.000 1.033 32 K CA -0.209 56.104 56.287 0.043 0.000 0.852 32 K CB 1.376 33.898 32.500 0.037 0.000 1.494 32 K HN 1.054 nan 8.250 nan 0.000 0.378 33 A N 1.193 124.041 122.820 0.047 0.000 2.476 33 A HA 0.492 4.812 4.320 0.000 0.000 0.275 33 A C 1.064 178.681 177.584 0.055 0.000 1.133 33 A CA 1.367 53.438 52.037 0.056 0.000 0.797 33 A CB -0.939 18.084 19.000 0.039 0.000 1.081 33 A HN 1.238 nan 8.150 nan 0.000 0.510 34 G N 2.705 111.557 108.800 0.088 0.000 2.279 34 G HA2 -0.233 3.727 3.960 0.000 0.000 0.223 34 G HA3 -0.233 3.727 3.960 0.000 0.000 0.223 34 G C 0.343 175.283 174.900 0.068 0.000 1.015 34 G CA 0.016 45.147 45.100 0.053 0.000 0.621 34 G HN 0.760 nan 8.290 nan 0.000 0.506 35 N N 0.795 119.541 118.700 0.077 0.000 2.344 35 N HA 0.396 5.136 4.740 0.000 0.000 0.236 35 N C 0.305 175.885 175.510 0.116 0.000 1.279 35 N CA 0.506 53.598 53.050 0.070 0.000 0.882 35 N CB 0.584 39.104 38.487 0.056 0.000 1.110 35 N HN 0.467 nan 8.380 nan 0.000 0.436 36 I N 1.494 122.112 120.570 0.080 0.000 2.493 36 I HA 0.132 4.302 4.170 0.000 0.000 0.298 36 I C 0.510 176.641 176.117 0.023 0.000 0.998 36 I CA -0.513 60.842 61.300 0.092 0.000 1.137 36 I CB 1.433 39.473 38.000 0.066 0.000 1.310 36 I HN 0.282 nan 8.210 nan 0.000 0.445 37 L N 6.222 127.439 121.223 -0.011 0.000 2.717 37 L HA 0.325 4.665 4.340 0.000 0.000 0.239 37 L C -0.095 176.686 176.870 -0.148 0.000 1.086 37 L CA 0.330 55.128 54.840 -0.070 0.000 0.897 37 L CB 0.343 42.365 42.059 -0.061 0.000 1.214 37 L HN 0.257 nan 8.230 nan 0.000 0.508 38 V N 0.398 120.233 119.914 -0.131 0.000 2.577 38 V HA 0.369 4.489 4.120 0.000 0.000 0.294 38 V C -0.554 175.488 176.094 -0.087 0.000 1.052 38 V CA -0.662 61.533 62.300 -0.176 0.000 0.891 38 V CB 2.221 33.877 31.823 -0.278 0.000 1.017 38 V HN 0.100 nan 8.190 nan 0.000 0.436 39 R N 4.549 125.006 120.500 -0.073 0.000 2.247 39 R HA 0.509 4.849 4.340 0.000 0.000 0.329 39 R C -0.008 176.287 176.300 -0.009 0.000 1.014 39 R CA -0.301 55.790 56.100 -0.015 0.000 0.907 39 R CB 1.207 31.502 30.300 -0.009 0.000 1.146 39 R HN 0.860 nan 8.270 nan 0.000 0.499 40 Q N 1.474 121.286 119.800 0.020 0.000 2.572 40 Q HA 0.478 4.818 4.340 0.000 0.000 0.284 40 Q C 0.071 176.080 176.000 0.015 0.000 1.091 40 Q CA -1.117 54.700 55.803 0.024 0.000 0.840 40 Q CB 1.437 30.207 28.738 0.054 0.000 1.433 40 Q HN 0.125 nan 8.270 nan 0.000 0.471 41 R N 0.036 120.512 120.500 -0.040 0.000 2.038 41 R HA 0.258 4.598 4.340 0.000 0.000 0.214 41 R C 1.287 177.343 176.300 -0.406 0.000 1.249 41 R CA 1.341 57.353 56.100 -0.146 0.000 1.025 41 R CB -0.889 29.351 30.300 -0.100 0.000 0.911 41 R HN 0.820 nan 8.270 nan 0.000 0.456 42 G N -0.384 108.254 108.800 -0.270 0.000 2.975 42 G HA2 0.110 4.070 3.960 0.000 0.000 0.159 42 G HA3 0.110 4.070 3.960 0.000 0.000 0.159 42 G C -0.630 174.301 174.900 0.051 0.000 1.525 42 G CA -0.053 44.865 45.100 -0.304 0.000 1.075 42 G HN 0.205 nan 8.290 nan 0.000 0.574 43 T N 0.408 115.030 114.554 0.113 0.000 3.368 43 T HA 0.270 4.620 4.350 0.000 0.000 0.321 43 T C 1.113 175.820 174.700 0.012 0.000 1.830 43 T CA -0.382 61.786 62.100 0.113 0.000 1.494 43 T CB 0.978 69.888 68.868 0.069 0.000 1.045 43 T HN 0.498 nan 8.240 nan 0.000 0.729 44 K N 1.256 121.703 120.400 0.079 0.000 2.228 44 K HA 0.110 4.430 4.320 0.000 0.000 0.202 44 K C -0.537 176.028 176.600 -0.058 0.000 1.051 44 K CA 0.862 57.196 56.287 0.079 0.000 0.960 44 K CB 0.257 32.922 32.500 0.275 0.000 0.743 44 K HN 0.315 nan 8.250 nan 0.000 0.458 45 F N 0.859 120.718 119.950 -0.151 0.000 2.557 45 F HA 0.368 4.895 4.527 -0.000 0.000 0.316 45 F C -0.947 174.676 175.800 -0.295 0.000 1.141 45 F CA -0.957 56.896 58.000 -0.245 0.000 0.922 45 F CB 1.975 40.856 39.000 -0.198 0.000 1.194 45 F HN -0.329 nan 8.300 nan 0.000 0.443 46 K N 2.014 122.171 120.400 -0.404 0.000 2.159 46 K HA 0.740 5.060 4.320 0.000 0.000 0.266 46 K C -0.268 176.247 176.600 -0.142 0.000 0.975 46 K CA -0.960 55.107 56.287 -0.367 0.000 0.865 46 K CB 1.645 33.739 32.500 -0.677 0.000 1.087 46 K HN 0.682 nan 8.250 nan 0.000 0.446 47 A N 2.719 125.511 122.820 -0.048 0.000 2.540 47 A HA 0.144 4.464 4.320 0.000 0.000 0.264 47 A C 0.774 178.429 177.584 0.118 0.000 1.080 47 A CA 0.545 52.568 52.037 -0.024 0.000 0.776 47 A CB -0.597 18.350 19.000 -0.089 0.000 1.011 47 A HN 0.879 nan 8.150 nan 0.000 0.514 48 G N 1.033 109.900 108.800 0.111 0.000 2.735 48 G HA2 0.347 4.307 3.960 0.000 0.000 0.192 48 G HA3 0.347 4.307 3.960 0.000 0.000 0.192 48 G C 0.317 175.217 174.900 -0.001 0.000 1.547 48 G CA -0.159 45.010 45.100 0.116 0.000 1.080 48 G HN 0.881 nan 8.290 nan 0.000 0.569 49 Q N 0.202 119.983 119.800 -0.032 0.000 2.369 49 Q HA 0.437 4.777 4.340 0.000 0.000 0.247 49 Q C 0.663 176.640 176.000 -0.039 0.000 1.083 49 Q CA 0.510 56.289 55.803 -0.041 0.000 0.905 49 Q CB -0.101 28.610 28.738 -0.044 0.000 1.305 49 Q HN 1.105 nan 8.270 nan 0.000 0.465 50 G N 2.433 111.204 108.800 -0.047 0.000 2.163 50 G HA2 -0.187 3.773 3.960 0.000 0.000 0.213 50 G HA3 -0.187 3.773 3.960 0.000 0.000 0.213 50 G C -0.401 174.444 174.900 -0.092 0.000 0.991 50 G CA -0.086 44.985 45.100 -0.049 0.000 0.653 50 G HN 0.534 nan 8.290 nan 0.000 0.518 51 V N 1.251 121.085 119.914 -0.133 0.000 2.357 51 V HA 0.753 4.873 4.120 0.000 0.000 0.284 51 V C 1.096 176.962 176.094 -0.380 0.000 1.018 51 V CA -0.203 61.945 62.300 -0.254 0.000 0.841 51 V CB 1.250 32.946 31.823 -0.211 0.000 0.991 51 V HN 0.685 nan 8.190 nan 0.000 0.437 52 G N 3.709 112.062 108.800 -0.745 0.000 2.572 52 G HA2 0.540 4.500 3.960 0.000 0.000 0.261 52 G HA3 0.540 4.500 3.960 0.000 0.000 0.261 52 G C -0.556 173.753 174.900 -0.985 0.000 1.197 52 G CA -0.508 44.065 45.100 -0.879 0.000 0.870 52 G HN 0.648 nan 8.290 nan 0.000 0.548 53 M N 2.082 121.484 119.600 -0.330 0.000 2.067 53 M HA 0.430 4.910 4.480 0.000 0.000 0.286 53 M C 0.538 176.938 176.300 0.165 0.000 0.922 53 M CA -0.540 54.699 55.300 -0.102 0.000 0.937 53 M CB 0.975 33.508 32.600 -0.112 0.000 1.550 53 M HN 0.687 nan 8.290 nan 0.000 0.433 54 G N 2.639 111.645 108.800 0.343 0.000 2.690 54 G HA2 0.033 3.993 3.960 0.000 0.000 0.239 54 G HA3 0.033 3.993 3.960 0.000 0.000 0.239 54 G C 0.448 175.396 174.900 0.080 0.000 1.233 54 G CA -0.341 44.904 45.100 0.242 0.000 0.847 54 G HN 0.978 nan 8.290 nan 0.000 0.588 55 R N -0.077 120.454 120.500 0.053 0.000 2.127 55 R HA -0.121 4.219 4.340 0.000 0.000 0.238 55 R C 1.282 177.627 176.300 0.075 0.000 1.134 55 R CA 1.780 57.896 56.100 0.026 0.000 0.975 55 R CB -0.108 30.210 30.300 0.030 0.000 0.865 55 R HN 0.696 nan 8.270 nan 0.000 0.447 56 D N -0.901 119.567 120.400 0.113 0.000 2.413 56 D HA -0.055 4.585 4.640 0.000 0.000 0.237 56 D C -0.620 175.850 176.300 0.283 0.000 1.171 56 D CA -0.159 53.953 54.000 0.187 0.000 0.839 56 D CB -0.427 40.438 40.800 0.108 0.000 0.950 56 D HN 0.348 nan 8.370 nan 0.000 0.499 57 H N -1.708 117.382 119.070 0.033 0.000 2.862 57 H HA -0.147 4.409 4.556 0.000 0.000 0.290 57 H C -0.293 175.046 175.328 0.020 0.000 1.211 57 H CA 1.118 57.179 56.048 0.022 0.000 1.140 57 H CB -2.377 27.393 29.762 0.013 0.000 1.341 57 H HN 0.164 nan 8.280 nan 0.000 0.392 58 T N 0.541 115.164 114.554 0.116 0.000 2.934 58 T HA 0.687 5.037 4.350 0.000 0.000 0.283 58 T C 0.725 175.473 174.700 0.079 0.000 1.005 58 T CA -0.763 61.395 62.100 0.097 0.000 1.041 58 T CB 1.318 70.256 68.868 0.116 0.000 1.042 58 T HN 0.156 nan 8.240 nan 0.000 0.505 59 L N 2.929 124.165 121.223 0.022 0.000 2.342 59 L HA 0.796 5.136 4.340 0.000 0.000 0.271 59 L C -0.867 176.004 176.870 0.003 0.000 1.008 59 L CA -1.009 53.757 54.840 -0.124 0.000 0.818 59 L CB 1.338 43.292 42.059 -0.175 0.000 1.296 59 L HN 0.706 nan 8.230 nan 0.000 0.427 60 F N -0.028 119.898 119.950 -0.040 0.000 2.789 60 F HA 0.900 5.427 4.527 0.000 0.000 0.319 60 F C -0.811 174.975 175.800 -0.023 0.000 1.168 60 F CA -1.319 56.662 58.000 -0.031 0.000 0.934 60 F CB 1.390 40.375 39.000 -0.025 0.000 1.375 60 F HN 0.374 nan 8.300 nan 0.000 0.480 61 A N 1.418 124.365 122.820 0.212 0.000 2.304 61 A HA 0.642 4.962 4.320 0.000 0.000 0.323 61 A C 0.253 177.964 177.584 0.213 0.000 1.195 61 A CA -0.614 51.485 52.037 0.103 0.000 0.826 61 A CB 0.725 19.766 19.000 0.069 0.000 1.184 61 A HN 0.824 nan 8.150 nan 0.000 0.496 62 L N 1.418 122.719 121.223 0.130 0.000 2.240 62 L HA 0.028 4.368 4.340 0.000 0.000 0.211 62 L C 1.351 178.274 176.870 0.088 0.000 1.106 62 L CA 1.701 56.630 54.840 0.149 0.000 0.793 62 L CB -1.734 40.381 42.059 0.093 0.000 0.927 62 L HN 0.871 nan 8.230 nan 0.000 0.446 63 S N -2.180 113.557 115.700 0.060 0.000 3.081 63 S HA 0.553 5.023 4.470 0.000 0.000 0.316 63 S C -0.601 174.024 174.600 0.040 0.000 1.089 63 S CA -0.891 57.335 58.200 0.043 0.000 0.897 63 S CB 1.599 64.816 63.200 0.029 0.000 1.358 63 S HN -0.025 nan 8.310 nan 0.000 0.678 64 D N -0.650 119.768 120.400 0.031 0.000 2.567 64 D HA 0.841 5.481 4.640 0.000 0.000 0.275 64 D C 0.665 176.982 176.300 0.029 0.000 1.195 64 D CA 0.632 54.650 54.000 0.031 0.000 1.087 64 D CB 0.290 41.106 40.800 0.026 0.000 1.165 64 D HN 1.065 nan 8.370 nan 0.000 0.609 65 G N -0.862 107.956 108.800 0.030 0.000 2.362 65 G HA2 0.011 3.971 3.960 0.000 0.000 0.517 65 G HA3 0.011 3.971 3.960 0.000 0.000 0.517 65 G C -1.276 173.648 174.900 0.039 0.000 1.256 65 G CA -0.791 44.327 45.100 0.031 0.000 1.027 65 G HN 0.494 nan 8.290 nan 0.000 0.491 66 K N -0.192 120.234 120.400 0.044 0.000 2.182 66 K HA 0.628 4.948 4.320 0.000 0.000 0.262 66 K C 0.237 176.883 176.600 0.078 0.000 0.957 66 K CA -0.703 55.620 56.287 0.059 0.000 0.842 66 K CB 1.738 34.271 32.500 0.055 0.000 1.099 66 K HN 0.502 nan 8.250 nan 0.000 0.438 67 V N 4.348 124.327 119.914 0.108 0.000 2.529 67 V HA 0.067 4.187 4.120 0.000 0.000 0.292 67 V C -0.078 176.150 176.094 0.222 0.000 1.028 67 V CA -0.185 62.212 62.300 0.162 0.000 1.074 67 V CB 0.907 32.864 31.823 0.224 0.000 0.958 67 V HN 0.433 nan 8.190 nan 0.000 0.481 68 V N 5.951 125.989 119.914 0.208 0.000 2.680 68 V HA 0.566 4.686 4.120 0.000 0.000 0.309 68 V C -0.610 175.663 176.094 0.299 0.000 1.052 68 V CA -0.662 61.784 62.300 0.243 0.000 0.908 68 V CB 1.877 33.776 31.823 0.127 0.000 1.001 68 V HN 0.607 nan 8.190 nan 0.000 0.431 69 F N 3.869 123.878 119.950 0.097 0.000 2.508 69 F HA 0.734 5.261 4.527 0.000 0.000 0.325 69 F C 0.027 175.906 175.800 0.132 0.000 1.090 69 F CA -1.014 57.070 58.000 0.139 0.000 0.945 69 F CB 1.796 40.893 39.000 0.162 0.000 1.156 69 F HN 0.194 nan 8.300 nan 0.000 0.463 70 I N 3.422 124.146 120.570 0.256 0.000 2.534 70 I HA 0.229 4.399 4.170 0.000 0.000 0.286 70 I C -1.155 175.090 176.117 0.214 0.000 1.094 70 I CA -0.657 60.767 61.300 0.206 0.000 1.055 70 I CB 1.955 40.037 38.000 0.137 0.000 1.225 70 I HN 0.478 nan 8.210 nan 0.000 0.435 71 N N 7.011 125.804 118.700 0.155 0.000 2.483 71 N HA 0.310 5.050 4.740 0.000 0.000 0.267 71 N C -1.266 174.290 175.510 0.077 0.000 0.998 71 N CA -0.554 52.547 53.050 0.086 0.000 0.918 71 N CB 1.886 40.404 38.487 0.052 0.000 1.215 71 N HN 0.546 nan 8.380 nan 0.000 0.500 72 K N 2.178 122.631 120.400 0.088 0.000 2.299 72 K HA 0.265 4.585 4.320 0.000 0.000 0.268 72 K C 0.513 177.133 176.600 0.033 0.000 1.075 72 K CA -0.436 55.888 56.287 0.062 0.000 0.936 72 K CB 0.747 33.292 32.500 0.075 0.000 1.228 72 K HN 0.803 nan 8.250 nan 0.000 0.454 73 G N 3.876 112.688 108.800 0.020 0.000 2.402 73 G HA2 -0.349 3.611 3.960 0.000 0.000 0.300 73 G HA3 -0.349 3.611 3.960 0.000 0.000 0.300 73 G C 0.107 175.001 174.900 -0.009 0.000 0.987 73 G CA 0.998 46.103 45.100 0.008 0.000 0.881 73 G HN 0.707 nan 8.290 nan 0.000 0.512 74 K N -3.188 117.195 120.400 -0.028 0.000 2.543 74 K HA -0.216 4.104 4.320 0.000 0.000 0.628 74 K C 2.005 178.552 176.600 -0.088 0.000 1.930 74 K CA 1.878 58.124 56.287 -0.069 0.000 0.936 74 K CB -1.661 30.811 32.500 -0.046 0.000 1.663 74 K HN 1.870 nan 8.250 nan 0.000 0.505 75 G N 0.233 108.978 108.800 -0.093 0.000 3.713 75 G HA2 -0.360 3.600 3.960 0.000 0.000 0.224 75 G HA3 -0.360 3.600 3.960 0.000 0.000 0.224 75 G C 0.372 175.186 174.900 -0.144 0.000 1.745 75 G CA 2.189 47.235 45.100 -0.090 0.000 1.826 75 G HN 1.629 nan 8.290 nan 0.000 0.779 76 A N 0.846 123.584 122.820 -0.136 0.000 2.285 76 A HA 0.774 5.094 4.320 0.000 0.000 0.310 76 A C 0.341 177.715 177.584 -0.351 0.000 1.266 76 A CA -0.390 51.507 52.037 -0.233 0.000 0.832 76 A CB 0.848 19.881 19.000 0.054 0.000 1.163 76 A HN 0.418 nan 8.150 nan 0.000 0.499 77 R N 0.971 121.037 120.500 -0.724 0.000 2.828 77 R HA 0.777 5.117 4.340 0.000 0.000 0.264 77 R C -1.664 174.115 176.300 -0.869 0.000 1.022 77 R CA -0.401 55.302 56.100 -0.663 0.000 1.021 77 R CB 1.365 30.966 30.300 -1.166 0.000 1.163 77 R HN 0.603 nan 8.270 nan 0.000 0.494 78 F N 0.808 120.680 119.950 -0.131 0.000 2.605 78 F HA 0.441 4.968 4.527 0.000 0.000 0.320 78 F C -0.111 175.598 175.800 -0.153 0.000 1.159 78 F CA -0.622 57.319 58.000 -0.098 0.000 0.999 78 F CB 1.423 40.376 39.000 -0.079 0.000 1.258 78 F HN 0.163 nan 8.300 nan 0.000 0.464 79 I N 2.195 122.723 120.570 -0.070 0.000 2.437 79 I HA 0.624 4.794 4.170 0.000 0.000 0.298 79 I C -0.047 176.001 176.117 -0.115 0.000 0.984 79 I CA -0.185 60.924 61.300 -0.318 0.000 1.214 79 I CB 1.903 39.576 38.000 -0.546 0.000 1.365 79 I HN 0.568 nan 8.210 nan 0.000 0.469 80 S N 5.314 120.970 115.700 -0.072 0.000 2.900 80 S HA 0.696 5.166 4.470 0.000 0.000 0.320 80 S C -0.530 174.066 174.600 -0.006 0.000 1.130 80 S CA -0.603 57.581 58.200 -0.027 0.000 0.863 80 S CB 2.181 65.380 63.200 -0.002 0.000 1.295 80 S HN 0.446 nan 8.310 nan 0.000 0.596 81 I N 1.608 122.179 120.570 0.002 0.000 2.642 81 I HA 0.207 4.377 4.170 0.000 0.000 0.273 81 I C -0.989 175.139 176.117 0.018 0.000 1.208 81 I CA 0.001 61.310 61.300 0.016 0.000 1.037 81 I CB 1.420 39.422 38.000 0.004 0.000 1.253 81 I HN 0.538 nan 8.210 nan 0.000 0.504 82 E N 4.787 125.004 120.200 0.028 0.000 1.852 82 E HA 0.374 4.724 4.350 0.000 0.000 0.276 82 E C 0.694 177.309 176.600 0.024 0.000 1.163 82 E CA -0.375 56.038 56.400 0.023 0.000 1.117 82 E CB 0.604 30.321 29.700 0.028 0.000 1.124 82 E HN 0.661 nan 8.360 nan 0.000 0.458 83 A N 1.956 124.788 122.820 0.019 0.000 2.632 83 A HA 0.039 4.359 4.320 0.000 0.000 0.229 83 A C 1.301 178.897 177.584 0.019 0.000 1.047 83 A CA 0.861 52.910 52.037 0.020 0.000 0.754 83 A CB 0.324 19.334 19.000 0.016 0.000 0.969 83 A HN 0.666 nan 8.150 nan 0.000 0.509 84 A N 0.937 123.769 122.820 0.020 0.000 1.833 84 A HA 0.245 4.565 4.320 0.000 0.000 0.215 84 A C 1.117 178.710 177.584 0.014 0.000 1.275 84 A CA 1.518 53.566 52.037 0.018 0.000 0.602 84 A CB -0.784 18.227 19.000 0.019 0.000 0.929 84 A HN 1.100 nan 8.150 nan 0.000 0.462 85 Q N 0.000 119.808 119.800 0.013 0.000 2.315 85 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 85 Q CA 0.000 55.809 55.803 0.011 0.000 1.022 85 Q CB 0.000 28.744 28.738 0.010 0.000 1.108 85 Q HN 0.000 nan 8.270 nan 0.000 0.481