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_Z DATA FIRST_RESID 1 DATA SEQUENCE MKKDIHPKYE EITASCSCGN VMKIRSTVGH DLNLDVCSKC HPFFTGKQRD DATA SEQUENCE VATGGRVDRF NKRFNIPGSK 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 0.000 1 M C 0.000 175.420 176.300 -1.466 0.000 0.000 1 M CA 0.000 55.006 55.300 -0.490 0.000 0.000 1 M CB 0.000 32.423 32.600 -0.295 0.000 0.000 2 K N 0.008 120.080 120.400 -0.547 0.000 2.538 2 K HA 0.355 4.675 4.320 -0.000 0.000 0.215 2 K C 0.329 177.049 176.600 0.200 0.000 1.345 2 K CA 0.085 56.191 56.287 -0.302 0.000 0.985 2 K CB 1.199 33.580 32.500 -0.199 0.000 1.116 2 K HN 0.113 nan 8.250 nan 0.000 0.582 3 K N 0.988 121.544 120.400 0.260 0.000 3.548 3 K HA -0.163 4.157 4.320 -0.000 0.000 0.296 3 K C -0.443 176.204 176.600 0.079 0.000 1.324 3 K CA 1.221 57.625 56.287 0.195 0.000 0.976 3 K CB -1.961 30.669 32.500 0.217 0.000 1.294 3 K HN 0.526 nan 8.250 nan 0.000 0.464 4 D N -1.097 119.320 120.400 0.028 0.000 3.044 4 D HA -0.253 4.387 4.640 -0.000 0.000 0.196 4 D C 0.482 176.770 176.300 -0.020 0.000 1.210 4 D CA 2.304 56.291 54.000 -0.022 0.000 0.852 4 D CB -1.375 39.391 40.800 -0.056 0.000 0.951 4 D HN 0.723 nan 8.370 nan 0.000 0.365 5 I N -6.648 113.932 120.570 0.017 0.000 3.021 5 I HA 0.422 4.592 4.170 -0.000 0.000 0.305 5 I C -0.408 175.771 176.117 0.104 0.000 1.434 5 I CA -1.819 59.501 61.300 0.033 0.000 0.969 5 I CB 1.294 39.306 38.000 0.021 0.000 1.328 5 I HN -0.167 nan 8.210 nan 0.000 0.486 6 H N 3.259 122.326 119.070 -0.006 0.000 2.097 6 H HA -0.084 4.472 4.556 -0.000 0.000 0.304 6 H C -2.004 173.335 175.328 0.017 0.000 0.833 6 H CA 0.278 56.327 56.048 0.003 0.000 1.006 6 H CB -0.361 29.402 29.762 0.002 0.000 1.562 6 H HN 0.384 nan 8.280 nan 0.000 0.290 7 P HA -0.115 nan 4.420 nan 0.000 0.191 7 P C -0.371 176.949 177.300 0.034 0.000 1.337 7 P CA 0.753 63.850 63.100 -0.005 0.000 0.945 7 P CB -0.341 31.327 31.700 -0.053 0.000 1.664 8 K N 1.096 121.552 120.400 0.093 0.000 2.237 8 K HA 0.340 4.660 4.320 -0.000 0.000 0.270 8 K C -0.453 176.260 176.600 0.189 0.000 1.015 8 K CA -0.115 56.234 56.287 0.103 0.000 0.949 8 K CB 0.723 33.282 32.500 0.097 0.000 0.976 8 K HN 0.193 nan 8.250 nan 0.000 0.472 9 Y N 0.451 120.757 120.300 0.009 0.000 2.132 9 Y HA -0.055 4.495 4.550 -0.000 0.000 0.315 9 Y C -1.111 174.788 175.900 -0.001 0.000 1.344 9 Y CA -0.333 57.769 58.100 0.005 0.000 1.491 9 Y CB 0.815 39.275 38.460 -0.000 0.000 1.284 9 Y HN 0.871 nan 8.280 nan 0.000 0.394 10 E N 2.371 122.611 120.200 0.067 0.000 2.257 10 E HA -0.196 4.154 4.350 -0.000 0.000 0.217 10 E C -1.162 175.470 176.600 0.054 0.000 1.248 10 E CA 1.125 57.584 56.400 0.098 0.000 0.691 10 E CB -0.439 29.412 29.700 0.251 0.000 1.185 10 E HN 0.602 nan 8.360 nan 0.000 0.377 11 E N 1.424 121.631 120.200 0.011 0.000 2.290 11 E HA 0.232 4.582 4.350 -0.000 0.000 0.277 11 E C 0.935 177.537 176.600 0.003 0.000 1.035 11 E CA 0.101 56.506 56.400 0.009 0.000 0.873 11 E CB 0.470 30.171 29.700 0.001 0.000 1.029 11 E HN 0.448 nan 8.360 nan 0.000 0.419 12 I N 0.353 120.928 120.570 0.008 0.000 2.886 12 I HA 0.499 4.669 4.170 -0.000 0.000 0.299 12 I C 0.215 176.333 176.117 0.001 0.000 1.044 12 I CA -0.343 60.960 61.300 0.005 0.000 1.310 12 I CB 1.214 39.219 38.000 0.008 0.000 1.441 12 I HN 0.444 nan 8.210 nan 0.000 0.578 13 T N 0.598 115.152 114.554 -0.001 0.000 2.631 13 T HA 0.510 4.860 4.350 -0.000 0.000 0.294 13 T C -1.072 173.626 174.700 -0.002 0.000 1.881 13 T CA -0.427 61.672 62.100 -0.002 0.000 0.964 13 T CB 0.541 69.408 68.868 -0.002 0.000 1.962 13 T HN 0.995 nan 8.240 nan 0.000 0.496 14 A N 1.473 124.291 122.820 -0.002 0.000 2.644 14 A HA 0.722 5.042 4.320 -0.000 0.000 0.343 14 A C 0.435 178.018 177.584 -0.003 0.000 1.324 14 A CA -0.610 51.425 52.037 -0.002 0.000 0.846 14 A CB -0.241 18.759 19.000 -0.001 0.000 1.128 14 A HN 0.896 nan 8.150 nan 0.000 0.484 15 S N -0.073 115.625 115.700 -0.004 0.000 2.540 15 S HA 0.193 4.663 4.470 -0.000 0.000 0.272 15 S C 0.351 174.949 174.600 -0.004 0.000 1.357 15 S CA 0.116 58.313 58.200 -0.005 0.000 1.011 15 S CB 0.234 63.430 63.200 -0.006 0.000 0.852 15 S HN 0.833 nan 8.310 nan 0.000 0.535 16 C N 0.301 119.599 119.300 -0.003 0.000 3.285 16 C HA 0.788 5.248 4.460 -0.000 0.000 0.320 16 C C 0.683 175.671 174.990 -0.002 0.000 1.411 16 C CA -0.173 58.843 59.018 -0.003 0.000 1.429 16 C CB 1.898 29.636 27.740 -0.002 0.000 1.812 16 C HN 1.005 nan 8.230 nan 0.000 0.454 17 S N -0.440 115.259 115.700 -0.002 0.000 3.088 17 S HA 0.220 4.690 4.470 -0.000 0.000 0.249 17 S C 0.480 175.079 174.600 -0.001 0.000 0.877 17 S CA 0.537 58.736 58.200 -0.002 0.000 1.184 17 S CB -0.459 62.740 63.200 -0.002 0.000 1.170 17 S HN 1.134 nan 8.310 nan 0.000 0.603 18 C N 0.250 119.550 119.300 -0.001 0.000 5.885 18 C HA -0.210 4.250 4.460 -0.000 0.000 0.328 18 C C 2.251 177.241 174.990 -0.001 0.000 2.433 18 C CA 0.974 59.991 59.018 -0.001 0.000 2.197 18 C CB -1.700 26.040 27.740 -0.001 0.000 3.236 18 C HN 1.137 nan 8.230 nan 0.000 0.260 19 G N 1.100 109.899 108.800 -0.001 0.000 2.413 19 G HA2 0.250 4.210 3.960 -0.000 0.000 0.300 19 G HA3 0.250 4.210 3.960 -0.000 0.000 0.300 19 G C 0.066 174.966 174.900 -0.001 0.000 1.370 19 G CA 0.880 45.980 45.100 -0.001 0.000 1.110 19 G HN 1.293 nan 8.290 nan 0.000 0.596 20 N N -0.871 117.828 118.700 -0.001 0.000 2.276 20 N HA 0.107 4.847 4.740 -0.000 0.000 0.279 20 N C -0.627 174.883 175.510 -0.001 0.000 1.379 20 N CA 0.853 53.903 53.050 -0.001 0.000 0.886 20 N CB 0.209 38.696 38.487 -0.001 0.000 1.199 20 N HN 0.642 nan 8.380 nan 0.000 0.493 21 V N 4.867 124.780 119.914 -0.001 0.000 3.098 21 V HA 0.601 4.721 4.120 -0.000 0.000 0.294 21 V C -0.895 175.198 176.094 -0.001 0.000 1.351 21 V CA -0.690 61.610 62.300 -0.001 0.000 0.999 21 V CB 1.577 33.400 31.823 -0.001 0.000 1.104 21 V HN 0.803 nan 8.190 nan 0.000 0.438 22 M N 5.123 124.722 119.600 -0.001 0.000 5.990 22 M HA 0.140 4.620 4.480 -0.000 0.000 0.703 22 M C -0.558 175.741 176.300 -0.001 0.000 2.505 22 M CA -0.203 55.096 55.300 -0.001 0.000 0.150 22 M CB 0.335 32.935 32.600 -0.001 0.000 1.819 22 M HN 0.705 nan 8.290 nan 0.000 0.748 23 K N 2.331 122.730 120.400 -0.002 0.000 2.355 23 K HA 0.338 4.658 4.320 -0.000 0.000 0.270 23 K C -0.263 176.335 176.600 -0.002 0.000 1.003 23 K CA -0.094 56.192 56.287 -0.002 0.000 0.957 23 K CB 1.007 33.506 32.500 -0.002 0.000 0.939 23 K HN 0.488 nan 8.250 nan 0.000 0.482 24 I N 2.430 122.999 120.570 -0.002 0.000 2.437 24 I HA 0.427 4.597 4.170 -0.000 0.000 0.298 24 I C -0.547 175.568 176.117 -0.003 0.000 0.984 24 I CA -0.460 60.838 61.300 -0.002 0.000 1.214 24 I CB 1.508 39.507 38.000 -0.001 0.000 1.365 24 I HN 0.894 nan 8.210 nan 0.000 0.469 25 R N 3.675 124.172 120.500 -0.005 0.000 3.328 25 R HA 0.688 5.028 4.340 -0.000 0.000 0.232 25 R C -0.354 175.941 176.300 -0.007 0.000 1.606 25 R CA -0.461 55.635 56.100 -0.007 0.000 1.025 25 R CB 1.420 31.714 30.300 -0.010 0.000 1.701 25 R HN 0.845 nan 8.270 nan 0.000 0.526 26 S N -1.380 114.313 115.700 -0.012 0.000 2.788 26 S HA 0.614 5.084 4.470 -0.000 0.000 0.291 26 S C -1.286 173.298 174.600 -0.027 0.000 1.061 26 S CA -0.482 57.709 58.200 -0.015 0.000 0.923 26 S CB 1.803 64.995 63.200 -0.012 0.000 1.339 26 S HN 0.559 nan 8.310 nan 0.000 0.591 27 T N 1.150 115.681 114.554 -0.039 0.000 4.391 27 T HA 0.317 4.667 4.350 -0.000 0.000 0.384 27 T C -0.320 174.334 174.700 -0.076 0.000 1.000 27 T CA -0.409 61.661 62.100 -0.050 0.000 1.038 27 T CB 0.663 69.514 68.868 -0.029 0.000 1.175 27 T HN 0.410 nan 8.240 nan 0.000 0.466 28 V N 0.348 120.188 119.914 -0.124 0.000 3.485 28 V HA 0.753 4.873 4.120 -0.000 0.000 0.280 28 V C 1.270 177.169 176.094 -0.324 0.000 1.495 28 V CA 0.392 62.563 62.300 -0.214 0.000 1.018 28 V CB -0.275 31.423 31.823 -0.207 0.000 0.818 28 V HN 1.377 nan 8.190 nan 0.000 0.436 29 G N 0.890 109.560 108.800 -0.217 0.000 2.642 29 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.231 29 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.231 29 G C -0.506 174.261 174.900 -0.222 0.000 1.338 29 G CA 0.169 45.183 45.100 -0.144 0.000 0.883 29 G HN 0.668 nan 8.290 nan 0.000 0.570 30 H N -0.907 118.084 119.070 -0.133 0.000 2.864 30 H HA 0.611 5.167 4.556 -0.000 0.000 0.354 30 H C 0.297 175.602 175.328 -0.039 0.000 1.208 30 H CA -0.273 55.728 56.048 -0.080 0.000 1.191 30 H CB 2.275 32.014 29.762 -0.039 0.000 1.889 30 H HN 0.530 nan 8.280 nan 0.000 0.574 31 D N -0.687 119.803 120.400 0.150 0.000 3.300 31 D HA 0.266 4.906 4.640 -0.000 0.000 0.214 31 D C -0.271 176.101 176.300 0.120 0.000 1.227 31 D CA 0.178 54.258 54.000 0.133 0.000 1.341 31 D CB 0.616 41.492 40.800 0.127 0.000 0.921 31 D HN 0.202 nan 8.370 nan 0.000 0.175 32 L N 0.073 121.360 121.223 0.106 0.000 0.586 32 L HA -0.147 4.193 4.340 -0.000 0.000 0.356 32 L C -0.739 176.182 176.870 0.085 0.000 0.969 32 L CA 0.369 55.261 54.840 0.087 0.000 1.223 32 L CB -1.691 40.407 42.059 0.066 0.000 0.020 32 L HN 0.730 nan 8.230 nan 0.000 0.091 33 N N -0.441 118.312 118.700 0.090 0.000 3.106 33 N HA 0.886 5.626 4.740 -0.000 0.000 0.253 33 N C -0.941 174.633 175.510 0.107 0.000 1.506 33 N CA -0.584 52.531 53.050 0.109 0.000 0.876 33 N CB 2.565 41.170 38.487 0.196 0.000 1.452 33 N HN 0.480 nan 8.380 nan 0.000 0.542 34 L N -0.484 120.814 121.223 0.125 0.000 2.626 34 L HA 0.351 4.691 4.340 -0.000 0.000 0.280 34 L C -1.587 175.344 176.870 0.101 0.000 0.798 34 L CA 0.269 55.160 54.840 0.086 0.000 1.129 34 L CB -0.182 41.880 42.059 0.004 0.000 1.650 34 L HN 0.877 nan 8.230 nan 0.000 0.341 35 D N -0.243 120.170 120.400 0.023 0.000 8.719 35 D HA 0.041 4.681 4.640 -0.000 0.000 0.263 35 D C -1.024 175.295 176.300 0.032 0.000 2.428 35 D CA 0.491 54.474 54.000 -0.029 0.000 2.301 35 D CB -0.270 40.497 40.800 -0.056 0.000 0.911 35 D HN 0.302 nan 8.370 nan 0.000 0.614 36 V N 2.045 121.992 119.914 0.055 0.000 2.604 36 V HA 0.578 4.698 4.120 -0.000 0.000 0.305 36 V C 0.369 176.564 176.094 0.168 0.000 1.043 36 V CA -0.814 61.547 62.300 0.103 0.000 0.888 36 V CB 2.074 33.980 31.823 0.137 0.000 0.995 36 V HN 0.942 nan 8.190 nan 0.000 0.429 37 C N 3.182 122.523 119.300 0.070 0.000 2.466 37 C HA 0.494 4.954 4.460 -0.000 0.000 0.379 37 C C 1.811 176.838 174.990 0.061 0.000 1.251 37 C CA 0.379 59.435 59.018 0.063 0.000 2.263 37 C CB 1.325 29.041 27.740 -0.040 0.000 2.511 37 C HN 1.004 nan 8.230 nan 0.000 0.573 38 S N 2.078 117.798 115.700 0.034 0.000 2.540 38 S HA 0.203 4.673 4.470 -0.000 0.000 0.218 38 S C 1.117 175.714 174.600 -0.004 0.000 0.977 38 S CA 0.174 58.375 58.200 0.001 0.000 0.918 38 S CB -0.185 62.982 63.200 -0.055 0.000 0.806 38 S HN 0.876 nan 8.310 nan 0.000 0.496 39 K N 0.373 120.770 120.400 -0.005 0.000 2.786 39 K HA 0.236 4.556 4.320 -0.000 0.000 0.224 39 K C 2.058 178.667 176.600 0.014 0.000 1.089 39 K CA 0.806 57.088 56.287 -0.009 0.000 1.162 39 K CB -0.863 31.618 32.500 -0.033 0.000 1.585 39 K HN 0.438 nan 8.250 nan 0.000 0.466 40 C N 0.579 119.885 119.300 0.010 0.000 7.308 40 C HA 0.129 4.589 4.460 -0.000 0.000 0.282 40 C C 1.095 176.182 174.990 0.160 0.000 1.251 40 C CA 0.319 59.378 59.018 0.068 0.000 1.960 40 C CB -1.265 26.505 27.740 0.048 0.000 1.904 40 C HN 0.638 nan 8.230 nan 0.000 0.355 41 H N 0.905 120.054 119.070 0.131 0.000 2.768 41 H HA 0.494 5.050 4.556 -0.000 0.000 0.371 41 H C -3.197 172.287 175.328 0.261 0.000 1.151 41 H CA -1.787 54.364 56.048 0.172 0.000 1.165 41 H CB 1.184 31.045 29.762 0.164 0.000 1.722 41 H HN 0.057 nan 8.280 nan 0.000 0.543 42 P HA 0.011 nan 4.420 nan 0.000 0.238 42 P C -0.705 176.272 177.300 -0.537 0.000 1.679 42 P CA 0.241 63.111 63.100 -0.383 0.000 1.080 42 P CB -0.971 30.668 31.700 -0.101 0.000 1.961 43 F N 1.942 121.540 119.950 -0.586 0.000 2.586 43 F HA 0.102 4.629 4.527 0.000 0.000 0.344 43 F C 1.351 177.196 175.800 0.075 0.000 1.188 43 F CA 0.091 58.017 58.000 -0.125 0.000 1.359 43 F CB -0.176 38.805 39.000 -0.032 0.000 1.129 43 F HN 0.173 nan 8.300 nan 0.000 0.609 44 F N -0.557 119.469 119.950 0.127 0.000 2.629 44 F HA 0.831 5.358 4.527 0.000 0.000 0.386 44 F C -0.128 175.743 175.800 0.119 0.000 1.135 44 F CA -0.468 57.583 58.000 0.084 0.000 1.116 44 F CB 1.825 40.853 39.000 0.047 0.000 1.426 44 F HN 0.478 nan 8.300 nan 0.000 0.501 45 T N -0.787 113.362 114.554 -0.676 0.000 3.066 45 T HA 0.381 4.731 4.350 -0.000 0.000 0.358 45 T C -1.333 173.196 174.700 -0.284 0.000 1.838 45 T CA -0.255 61.401 62.100 -0.739 0.000 1.057 45 T CB 0.135 68.796 68.868 -0.344 0.000 1.814 45 T HN 1.418 nan 8.240 nan 0.000 0.515 46 G N 3.377 112.053 108.800 -0.208 0.000 2.522 46 G HA2 0.625 4.585 3.960 -0.000 0.000 0.318 46 G HA3 0.625 4.585 3.960 -0.000 0.000 0.318 46 G C -0.223 174.671 174.900 -0.011 0.000 1.192 46 G CA -0.639 44.437 45.100 -0.040 0.000 0.988 46 G HN 0.868 nan 8.290 nan 0.000 0.480 47 K N 1.283 121.681 120.400 -0.003 0.000 2.380 47 K HA 0.663 4.983 4.320 -0.000 0.000 0.243 47 K C -0.395 176.227 176.600 0.036 0.000 1.071 47 K CA -1.044 55.251 56.287 0.013 0.000 0.942 47 K CB 1.091 33.582 32.500 -0.016 0.000 1.324 47 K HN 0.298 nan 8.250 nan 0.000 0.517 48 Q N 1.168 120.989 119.800 0.035 0.000 2.204 48 Q HA 0.143 4.483 4.340 -0.000 0.000 0.254 48 Q C -0.296 175.677 176.000 -0.044 0.000 0.981 48 Q CA -0.670 55.143 55.803 0.017 0.000 0.897 48 Q CB 1.565 30.329 28.738 0.043 0.000 1.273 48 Q HN 0.677 nan 8.270 nan 0.000 0.464 49 R N 1.280 121.713 120.500 -0.112 0.000 2.995 49 R HA -0.105 4.235 4.340 -0.000 0.000 0.287 49 R C 0.032 176.273 176.300 -0.098 0.000 1.168 49 R CA 1.128 57.155 56.100 -0.120 0.000 1.183 49 R CB -0.249 29.947 30.300 -0.173 0.000 1.157 49 R HN 0.920 nan 8.270 nan 0.000 0.577 50 D N -1.962 118.381 120.400 -0.095 0.000 2.990 50 D HA -0.194 4.446 4.640 -0.000 0.000 0.209 50 D C 0.685 176.922 176.300 -0.105 0.000 1.136 50 D CA 1.835 55.777 54.000 -0.097 0.000 0.973 50 D CB -0.251 40.494 40.800 -0.091 0.000 1.100 50 D HN 0.318 nan 8.370 nan 0.000 0.386 51 V N -1.520 118.355 119.914 -0.064 0.000 3.455 51 V HA 0.394 4.514 4.120 -0.000 0.000 0.250 51 V C 2.256 178.321 176.094 -0.048 0.000 1.230 51 V CA 0.855 63.135 62.300 -0.034 0.000 1.105 51 V CB 0.166 32.001 31.823 0.020 0.000 0.850 51 V HN 0.344 nan 8.190 nan 0.000 0.461 52 A N 0.001 122.782 122.820 -0.064 0.000 1.843 52 A HA -0.138 4.182 4.320 -0.000 0.000 0.213 52 A C 2.318 179.857 177.584 -0.075 0.000 1.202 52 A CA 2.324 54.312 52.037 -0.081 0.000 0.607 52 A CB -1.003 17.945 19.000 -0.086 0.000 0.847 52 A HN 0.343 nan 8.150 nan 0.000 0.445 53 T N -0.122 114.391 114.554 -0.067 0.000 2.597 53 T HA -0.122 4.228 4.350 -0.000 0.000 0.267 53 T C 1.381 176.058 174.700 -0.040 0.000 1.053 53 T CA 1.917 63.987 62.100 -0.050 0.000 1.165 53 T CB -0.515 68.320 68.868 -0.055 0.000 0.863 53 T HN 0.512 nan 8.240 nan 0.000 0.427 54 G N -0.596 108.170 108.800 -0.058 0.000 3.639 54 G HA2 0.457 4.417 3.960 -0.000 0.000 0.279 54 G HA3 0.457 4.417 3.960 -0.000 0.000 0.279 54 G C 0.648 175.528 174.900 -0.032 0.000 1.312 54 G CA 0.230 45.301 45.100 -0.049 0.000 1.355 54 G HN 0.568 nan 8.290 nan 0.000 0.595 55 G N -0.021 108.761 108.800 -0.031 0.000 3.979 55 G HA2 0.352 4.312 3.960 -0.000 0.000 0.287 55 G HA3 0.352 4.312 3.960 -0.000 0.000 0.287 55 G C 0.866 175.745 174.900 -0.036 0.000 1.011 55 G CA -0.381 44.698 45.100 -0.036 0.000 0.818 55 G HN 0.539 nan 8.290 nan 0.000 0.470 56 R N -1.816 118.699 120.500 0.025 0.000 2.517 56 R HA 0.171 4.511 4.340 -0.000 0.000 0.228 56 R C 1.258 177.642 176.300 0.141 0.000 0.950 56 R CA -0.127 56.063 56.100 0.151 0.000 1.314 56 R CB -0.196 30.238 30.300 0.223 0.000 1.739 56 R HN -0.016 nan 8.270 nan 0.000 0.481 57 V N 1.977 121.933 119.914 0.071 0.000 2.594 57 V HA -0.207 3.913 4.120 -0.000 0.000 0.253 57 V C 1.230 177.353 176.094 0.048 0.000 1.069 57 V CA 2.336 64.665 62.300 0.049 0.000 1.082 57 V CB -0.379 31.455 31.823 0.018 0.000 0.680 57 V HN 0.259 nan 8.190 nan 0.000 0.469 58 D N -0.077 120.354 120.400 0.052 0.000 2.089 58 D HA 0.107 4.747 4.640 -0.000 0.000 0.246 58 D C 0.874 177.227 176.300 0.089 0.000 1.015 58 D CA 0.805 54.839 54.000 0.056 0.000 0.917 58 D CB 0.202 41.031 40.800 0.048 0.000 1.015 58 D HN 0.361 nan 8.370 nan 0.000 0.425 59 R N -0.815 119.759 120.500 0.124 0.000 2.644 59 R HA 0.142 4.482 4.340 -0.000 0.000 0.257 59 R C 0.236 176.701 176.300 0.275 0.000 1.082 59 R CA -0.502 55.714 56.100 0.193 0.000 0.927 59 R CB -0.489 29.883 30.300 0.120 0.000 1.258 59 R HN 0.123 nan 8.270 nan 0.000 0.459 60 F N 0.998 120.956 119.950 0.013 0.000 2.250 60 F HA -0.209 4.318 4.527 -0.000 0.000 0.301 60 F C 1.870 177.683 175.800 0.023 0.000 1.077 60 F CA 1.881 59.890 58.000 0.015 0.000 1.348 60 F CB -0.007 38.994 39.000 0.001 0.000 1.040 60 F HN 0.643 nan 8.300 nan 0.000 0.509 61 N N 0.051 118.881 118.700 0.218 0.000 2.418 61 N HA 0.007 4.747 4.740 -0.000 0.000 0.199 61 N C 0.569 176.155 175.510 0.126 0.000 1.044 61 N CA 0.163 53.288 53.050 0.125 0.000 0.943 61 N CB 0.145 38.675 38.487 0.071 0.000 1.154 61 N HN -0.065 nan 8.380 nan 0.000 0.467 62 K N 0.459 120.919 120.400 0.100 0.000 2.968 62 K HA 0.144 4.464 4.320 -0.000 0.000 0.249 62 K C 0.337 176.983 176.600 0.077 0.000 1.062 62 K CA 0.151 56.487 56.287 0.082 0.000 1.215 62 K CB 0.522 33.055 32.500 0.055 0.000 1.097 62 K HN -0.012 nan 8.250 nan 0.000 0.462 63 R N -0.457 120.102 120.500 0.098 0.000 2.509 63 R HA 0.192 4.532 4.340 -0.000 0.000 0.297 63 R C -0.029 176.306 176.300 0.058 0.000 0.951 63 R CA -0.171 55.964 56.100 0.059 0.000 1.103 63 R CB 0.007 30.335 30.300 0.046 0.000 1.283 63 R HN 0.159 nan 8.270 nan 0.000 0.534 64 F N 0.765 120.699 119.950 -0.027 0.000 2.693 64 F HA 0.248 4.775 4.527 -0.000 0.000 0.303 64 F C 1.383 177.159 175.800 -0.041 0.000 1.143 64 F CA 0.162 58.132 58.000 -0.050 0.000 1.389 64 F CB -0.160 38.793 39.000 -0.078 0.000 1.060 64 F HN 0.170 nan 8.300 nan 0.000 0.535 65 N N 0.253 118.987 118.700 0.057 0.000 2.105 65 N HA -0.159 4.581 4.740 -0.000 0.000 0.190 65 N C 1.929 177.408 175.510 -0.053 0.000 1.066 65 N CA 1.403 54.464 53.050 0.018 0.000 0.861 65 N CB 0.061 38.560 38.487 0.021 0.000 1.048 65 N HN 0.033 nan 8.380 nan 0.000 0.442 66 I N 1.355 121.888 120.570 -0.061 0.000 2.087 66 I HA -0.181 3.989 4.170 -0.000 0.000 0.240 66 I C -0.672 175.359 176.117 -0.142 0.000 1.054 66 I CA 1.666 62.918 61.300 -0.080 0.000 1.311 66 I CB -2.974 34.988 38.000 -0.063 0.000 1.024 66 I HN 0.276 nan 8.210 nan 0.000 0.402 67 P HA -0.074 nan 4.420 nan 0.000 0.221 67 P C 1.794 178.856 177.300 -0.398 0.000 1.145 67 P CA 1.629 64.523 63.100 -0.343 0.000 0.795 67 P CB -0.287 31.110 31.700 -0.506 0.000 0.775 68 G N -0.395 108.188 108.800 -0.361 0.000 2.545 68 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.217 68 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.217 68 G C 1.094 175.929 174.900 -0.108 0.000 1.218 68 G CA 0.654 45.641 45.100 -0.188 0.000 0.787 68 G HN 0.241 nan 8.290 nan 0.000 0.571 69 S N 1.298 116.949 115.700 -0.081 0.000 2.945 69 S HA 0.239 4.709 4.470 -0.000 0.000 0.227 69 S C 0.731 175.287 174.600 -0.073 0.000 1.353 69 S CA -0.458 57.707 58.200 -0.058 0.000 1.236 69 S CB -0.222 62.957 63.200 -0.035 0.000 1.069 69 S HN 0.626 nan 8.310 nan 0.000 0.509 70 K N 0.000 120.338 120.400 -0.104 0.000 2.780 70 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 70 K CA 0.000 56.226 56.287 -0.101 0.000 0.838 70 K CB 0.000 32.421 32.500 -0.131 0.000 1.064 70 K HN 0.000 nan 8.250 nan 0.000 0.543