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 1vs6_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 0.000 176.323 176.300 0.038 0.000 0.000 1 M CA 0.000 55.320 55.300 0.034 0.000 0.000 1 M CB 0.000 32.611 32.600 0.019 0.000 0.000 2 K N 1.821 122.246 120.400 0.041 0.000 2.315 2 K HA 0.206 4.526 4.320 -0.000 0.000 0.215 2 K C 0.466 177.103 176.600 0.063 0.000 1.047 2 K CA 0.938 57.250 56.287 0.041 0.000 1.020 2 K CB -0.287 32.228 32.500 0.026 0.000 1.211 2 K HN 0.315 nan 8.250 nan 0.000 0.462 3 K N 1.403 121.845 120.400 0.070 0.000 3.020 3 K HA -0.348 3.972 4.320 -0.000 0.000 0.266 3 K C 0.240 176.899 176.600 0.098 0.000 1.067 3 K CA 1.545 57.887 56.287 0.092 0.000 0.780 3 K CB -2.188 30.384 32.500 0.120 0.000 1.220 3 K HN 0.466 nan 8.250 nan 0.000 0.483 4 D N 0.644 121.090 120.400 0.076 0.000 2.897 4 D HA -0.344 4.296 4.640 -0.000 0.000 0.560 4 D C 1.307 177.668 176.300 0.101 0.000 0.994 4 D CA 3.559 57.606 54.000 0.078 0.000 1.576 4 D CB -0.331 40.516 40.800 0.078 0.000 0.580 4 D HN 0.400 nan 8.370 nan 0.000 0.491 5 I N -0.382 120.261 120.570 0.121 0.000 2.132 5 I HA -0.237 3.933 4.170 -0.000 0.000 0.238 5 I C 1.614 177.845 176.117 0.191 0.000 1.012 5 I CA 2.009 63.398 61.300 0.148 0.000 1.288 5 I CB -1.151 36.936 38.000 0.145 0.000 0.997 5 I HN 0.352 nan 8.210 nan 0.000 0.402 6 H N -0.117 118.983 119.070 0.050 0.000 2.495 6 H HA 0.209 4.765 4.556 -0.000 0.000 0.350 6 H C -1.597 173.760 175.328 0.048 0.000 1.202 6 H CA -1.978 54.097 56.048 0.045 0.000 1.322 6 H CB 0.746 30.535 29.762 0.044 0.000 1.544 6 H HN -0.196 nan 8.280 nan 0.000 0.565 7 P HA -0.149 nan 4.420 nan 0.000 0.201 7 P C -0.442 176.902 177.300 0.074 0.000 1.046 7 P CA 2.484 65.584 63.100 0.001 0.000 0.942 7 P CB 0.396 32.069 31.700 -0.044 0.000 0.733 8 K N -7.402 113.065 120.400 0.112 0.000 5.576 8 K HA 0.157 4.477 4.320 -0.000 0.000 0.749 8 K C -0.179 176.565 176.600 0.240 0.000 0.866 8 K CA -0.473 55.904 56.287 0.150 0.000 1.049 8 K CB -0.541 32.020 32.500 0.102 0.000 2.037 8 K HN 0.131 nan 8.250 nan 0.000 1.025 9 Y N -0.225 120.093 120.300 0.030 0.000 2.394 9 Y HA 0.174 4.724 4.550 -0.000 0.000 0.087 9 Y C -0.823 175.085 175.900 0.013 0.000 0.990 9 Y CA 1.178 59.292 58.100 0.023 0.000 1.793 9 Y CB 0.079 38.557 38.460 0.031 0.000 1.109 9 Y HN 0.690 nan 8.280 nan 0.000 0.185 10 E N 1.692 121.883 120.200 -0.016 0.000 2.604 10 E HA -0.257 4.093 4.350 -0.000 0.000 0.255 10 E C -0.383 176.000 176.600 -0.362 0.000 1.164 10 E CA 1.028 57.356 56.400 -0.119 0.000 0.737 10 E CB -0.964 28.703 29.700 -0.054 0.000 1.317 10 E HN 0.446 nan 8.360 nan 0.000 0.417 11 E N 0.502 120.123 120.200 -0.964 0.000 2.283 11 E HA 0.204 4.554 4.350 -0.000 0.000 0.278 11 E C 0.546 176.867 176.600 -0.466 0.000 1.027 11 E CA -0.578 55.329 56.400 -0.823 0.000 0.843 11 E CB 0.677 29.697 29.700 -1.133 0.000 1.062 11 E HN 0.075 nan 8.360 nan 0.000 0.401 12 I N 0.971 121.416 120.570 -0.208 0.000 3.327 12 I HA 0.317 4.487 4.170 -0.000 0.000 0.280 12 I C 0.562 176.677 176.117 -0.004 0.000 1.207 12 I CA -0.146 61.111 61.300 -0.071 0.000 1.280 12 I CB 0.357 38.327 38.000 -0.051 0.000 1.417 12 I HN 0.381 nan 8.210 nan 0.000 0.639 13 T N 0.840 115.411 114.554 0.028 0.000 3.168 13 T HA 0.660 5.010 4.350 -0.000 0.000 0.373 13 T C -1.407 173.314 174.700 0.035 0.000 1.681 13 T CA -0.286 61.843 62.100 0.049 0.000 1.135 13 T CB 0.323 69.249 68.868 0.096 0.000 1.477 13 T HN 1.212 nan 8.240 nan 0.000 0.480 14 A N 2.813 125.650 122.820 0.028 0.000 2.309 14 A HA 0.660 4.980 4.320 -0.000 0.000 0.290 14 A C 0.608 178.205 177.584 0.022 0.000 1.206 14 A CA -0.142 51.907 52.037 0.020 0.000 0.850 14 A CB 0.480 19.489 19.000 0.015 0.000 1.118 14 A HN 1.193 nan 8.150 nan 0.000 0.523 15 S N 2.804 118.516 115.700 0.019 0.000 2.415 15 S HA 0.376 4.846 4.470 -0.000 0.000 0.313 15 S C 0.105 174.712 174.600 0.013 0.000 1.067 15 S CA -0.607 57.603 58.200 0.018 0.000 1.099 15 S CB -0.887 62.324 63.200 0.017 0.000 0.991 15 S HN 0.738 nan 8.310 nan 0.000 0.491 16 C N 3.364 122.672 119.300 0.012 0.000 2.500 16 C HA 0.658 5.118 4.460 -0.000 0.000 0.367 16 C C 1.669 176.664 174.990 0.008 0.000 1.283 16 C CA -0.500 58.524 59.018 0.010 0.000 2.456 16 C CB 1.023 28.768 27.740 0.009 0.000 2.457 16 C HN 1.009 nan 8.230 nan 0.000 0.632 17 S N -0.674 115.030 115.700 0.007 0.000 3.290 17 S HA 0.202 4.672 4.470 -0.000 0.000 0.176 17 S C 0.031 174.634 174.600 0.005 0.000 0.815 17 S CA 0.117 58.320 58.200 0.006 0.000 1.075 17 S CB -0.059 63.144 63.200 0.005 0.000 0.879 17 S HN 0.780 nan 8.310 nan 0.000 0.795 18 C N 1.637 120.940 119.300 0.004 0.000 2.170 18 C HA 0.735 5.195 4.460 -0.000 0.000 0.339 18 C C 1.237 176.229 174.990 0.004 0.000 1.056 18 C CA 0.121 59.142 59.018 0.004 0.000 1.535 18 C CB -0.904 26.838 27.740 0.003 0.000 1.785 18 C HN 1.048 nan 8.230 nan 0.000 0.440 19 G N 3.112 111.915 108.800 0.004 0.000 3.047 19 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.203 19 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.203 19 G C -0.189 174.714 174.900 0.005 0.000 1.444 19 G CA 0.376 45.479 45.100 0.004 0.000 1.020 19 G HN 0.707 nan 8.290 nan 0.000 0.563 20 N N -0.809 117.894 118.700 0.005 0.000 4.059 20 N HA 0.412 5.152 4.740 -0.000 0.000 0.212 20 N C -2.029 173.484 175.510 0.005 0.000 1.159 20 N CA 0.375 53.429 53.050 0.006 0.000 0.967 20 N CB 1.559 40.049 38.487 0.005 0.000 1.589 20 N HN 0.772 nan 8.380 nan 0.000 0.549 21 V N 3.521 123.439 119.914 0.006 0.000 2.524 21 V HA 0.385 4.505 4.120 -0.000 0.000 0.297 21 V C 0.868 176.966 176.094 0.006 0.000 1.035 21 V CA -0.505 61.798 62.300 0.006 0.000 0.867 21 V CB 1.579 33.406 31.823 0.006 0.000 1.004 21 V HN 0.777 nan 8.190 nan 0.000 0.426 22 M N 4.886 124.489 119.600 0.005 0.000 2.752 22 M HA 0.139 4.619 4.480 -0.000 0.000 0.216 22 M C 1.153 177.456 176.300 0.005 0.000 1.261 22 M CA 0.072 55.375 55.300 0.005 0.000 1.020 22 M CB -0.480 32.123 32.600 0.004 0.000 1.686 22 M HN 0.796 nan 8.290 nan 0.000 0.447 23 K N 0.593 120.996 120.400 0.006 0.000 3.015 23 K HA 0.465 4.785 4.320 -0.000 0.000 0.340 23 K C 0.059 176.664 176.600 0.008 0.000 1.002 23 K CA -0.550 55.741 56.287 0.006 0.000 1.190 23 K CB 0.800 33.304 32.500 0.007 0.000 1.241 23 K HN 0.330 nan 8.250 nan 0.000 0.507 24 I N -0.786 119.789 120.570 0.009 0.000 2.785 24 I HA 0.350 4.520 4.170 -0.000 0.000 0.293 24 I C -1.786 174.341 176.117 0.016 0.000 1.446 24 I CA -0.843 60.463 61.300 0.011 0.000 1.028 24 I CB 2.238 40.241 38.000 0.005 0.000 1.349 24 I HN 0.772 nan 8.210 nan 0.000 0.438 25 R N 3.710 124.226 120.500 0.026 0.000 2.939 25 R HA 0.851 5.191 4.340 -0.000 0.000 0.254 25 R C -0.452 175.875 176.300 0.046 0.000 1.123 25 R CA 0.546 56.669 56.100 0.038 0.000 1.020 25 R CB 1.986 32.317 30.300 0.052 0.000 1.206 25 R HN 0.899 nan 8.270 nan 0.000 0.491 26 S N -1.796 113.941 115.700 0.062 0.000 6.738 26 S HA 0.032 4.502 4.470 -0.000 0.000 0.094 26 S C -0.834 173.824 174.600 0.096 0.000 1.459 26 S CA -0.129 58.109 58.200 0.063 0.000 1.010 26 S CB -0.435 62.770 63.200 0.008 0.000 1.538 26 S HN 0.525 nan 8.310 nan 0.000 0.569 27 T N 3.208 117.792 114.554 0.050 0.000 2.525 27 T HA 0.397 4.747 4.350 -0.000 0.000 0.239 27 T C 0.199 174.931 174.700 0.054 0.000 1.047 27 T CA 0.845 62.972 62.100 0.045 0.000 1.215 27 T CB -1.077 67.800 68.868 0.014 0.000 1.025 27 T HN 1.460 nan 8.240 nan 0.000 0.487 28 V N 0.410 120.374 119.914 0.083 0.000 3.165 28 V HA 1.060 5.180 4.120 -0.000 0.000 0.309 28 V C 0.337 176.440 176.094 0.015 0.000 1.267 28 V CA -0.104 62.219 62.300 0.038 0.000 1.067 28 V CB 1.541 33.416 31.823 0.086 0.000 1.082 28 V HN 1.400 nan 8.190 nan 0.000 0.451 29 G N 0.258 109.031 108.800 -0.046 0.000 2.526 29 G HA2 0.208 4.168 3.960 -0.000 0.000 0.250 29 G HA3 0.208 4.168 3.960 -0.000 0.000 0.250 29 G C -0.866 173.924 174.900 -0.185 0.000 1.289 29 G CA 0.502 45.636 45.100 0.056 0.000 0.947 29 G HN 1.896 nan 8.290 nan 0.000 0.517 30 H N 0.136 119.222 119.070 0.027 0.000 4.305 30 H HA 0.753 5.309 4.556 -0.000 0.000 0.439 30 H C -0.270 175.069 175.328 0.019 0.000 1.266 30 H CA 0.456 56.516 56.048 0.020 0.000 0.824 30 H CB 1.046 30.816 29.762 0.013 0.000 0.972 30 H HN 1.102 nan 8.280 nan 0.000 0.791 31 D N -0.056 120.455 120.400 0.184 0.000 2.997 31 D HA 0.362 5.002 4.640 -0.000 0.000 0.276 31 D C -1.396 174.945 176.300 0.068 0.000 1.141 31 D CA -0.546 53.508 54.000 0.090 0.000 0.727 31 D CB 1.198 42.032 40.800 0.058 0.000 1.306 31 D HN 0.648 nan 8.370 nan 0.000 0.439 32 L N -2.614 118.633 121.223 0.041 0.000 3.199 32 L HA 0.606 4.946 4.340 -0.000 0.000 0.300 32 L C -1.749 175.134 176.870 0.022 0.000 0.915 32 L CA -0.678 54.181 54.840 0.031 0.000 1.051 32 L CB 0.208 42.280 42.059 0.022 0.000 1.631 32 L HN 0.980 nan 8.230 nan 0.000 0.369 33 N N -0.941 117.773 118.700 0.024 0.000 3.547 33 N HA 0.428 5.168 4.740 -0.000 0.000 0.347 33 N C -0.682 174.835 175.510 0.010 0.000 1.533 33 N CA -0.290 52.781 53.050 0.035 0.000 0.848 33 N CB 1.371 39.941 38.487 0.138 0.000 2.112 33 N HN 0.801 nan 8.380 nan 0.000 0.527 34 L N 0.471 121.712 121.223 0.030 0.000 3.671 34 L HA -0.160 4.180 4.340 -0.000 0.000 0.609 34 L C -1.524 175.281 176.870 -0.108 0.000 1.251 34 L CA 0.678 55.485 54.840 -0.056 0.000 0.934 34 L CB -1.697 40.320 42.059 -0.070 0.000 1.496 34 L HN 0.640 nan 8.230 nan 0.000 0.854 35 D N 0.602 120.914 120.400 -0.148 0.000 2.412 35 D HA 0.446 5.086 4.640 -0.000 0.000 0.224 35 D C -0.003 176.128 176.300 -0.282 0.000 1.093 35 D CA -0.304 53.545 54.000 -0.251 0.000 0.850 35 D CB 1.051 41.671 40.800 -0.299 0.000 1.046 35 D HN 0.094 nan 8.370 nan 0.000 0.507 36 V N 3.576 123.339 119.914 -0.252 0.000 2.409 36 V HA -0.026 4.094 4.120 -0.000 0.000 0.270 36 V C 0.651 176.624 176.094 -0.202 0.000 1.019 36 V CA -0.619 61.571 62.300 -0.184 0.000 1.066 36 V CB -0.773 30.991 31.823 -0.099 0.000 1.021 36 V HN 0.766 nan 8.190 nan 0.000 0.476 37 C N 3.732 122.942 119.300 -0.150 0.000 2.415 37 C HA 0.404 4.864 4.460 -0.000 0.000 0.369 37 C C 2.055 177.058 174.990 0.021 0.000 1.279 37 C CA -0.189 58.788 59.018 -0.068 0.000 1.886 37 C CB -0.071 27.633 27.740 -0.060 0.000 2.468 37 C HN 0.971 nan 8.230 nan 0.000 0.553 38 S N 2.713 118.461 115.700 0.079 0.000 2.423 38 S HA -0.202 4.268 4.470 -0.000 0.000 0.238 38 S C 1.096 175.742 174.600 0.077 0.000 1.028 38 S CA 1.204 59.456 58.200 0.087 0.000 1.000 38 S CB -0.455 62.813 63.200 0.113 0.000 0.797 38 S HN 0.917 nan 8.310 nan 0.000 0.487 39 K N 0.555 121.003 120.400 0.081 0.000 3.065 39 K HA 0.111 4.431 4.320 -0.000 0.000 0.355 39 K C 2.319 178.969 176.600 0.083 0.000 1.026 39 K CA 0.462 56.798 56.287 0.081 0.000 1.177 39 K CB -0.756 31.799 32.500 0.093 0.000 1.076 39 K HN 0.491 nan 8.250 nan 0.000 0.456 40 C N -0.163 119.193 119.300 0.093 0.000 2.514 40 C HA -0.156 4.304 4.460 -0.000 0.000 0.282 40 C C 1.221 176.319 174.990 0.179 0.000 1.172 40 C CA 1.190 60.278 59.018 0.116 0.000 1.792 40 C CB -1.535 26.280 27.740 0.125 0.000 1.930 40 C HN 0.946 nan 8.230 nan 0.000 0.417 41 H N -0.408 118.676 119.070 0.023 0.000 3.057 41 H HA 0.428 4.984 4.556 -0.000 0.000 0.308 41 H C -3.229 172.101 175.328 0.003 0.000 1.276 41 H CA -1.050 55.001 56.048 0.005 0.000 1.325 41 H CB 0.122 29.886 29.762 0.003 0.000 1.963 41 H HN 0.218 nan 8.280 nan 0.000 0.524 42 P HA -0.025 nan 4.420 nan 0.000 0.261 42 P C -0.909 176.118 177.300 -0.455 0.000 1.165 42 P CA 0.539 63.368 63.100 -0.451 0.000 0.759 42 P CB 0.227 31.746 31.700 -0.302 0.000 0.772 43 F N 4.826 124.582 119.950 -0.323 0.000 2.507 43 F HA 0.494 5.021 4.527 -0.000 0.000 0.327 43 F C -0.183 175.626 175.800 0.016 0.000 1.068 43 F CA -1.568 56.362 58.000 -0.117 0.000 0.965 43 F CB 1.164 40.062 39.000 -0.170 0.000 1.192 43 F HN 0.190 nan 8.300 nan 0.000 0.476 44 F N 2.831 122.238 119.950 -0.905 0.000 2.384 44 F HA 0.397 4.924 4.527 -0.000 0.000 0.359 44 F C 0.098 175.739 175.800 -0.265 0.000 1.143 44 F CA -1.642 56.063 58.000 -0.492 0.000 1.216 44 F CB -1.520 37.215 39.000 -0.443 0.000 1.512 44 F HN 0.396 nan 8.300 nan 0.000 0.573 45 T N -0.829 113.700 114.554 -0.042 0.000 2.900 45 T HA 0.440 4.790 4.350 -0.000 0.000 0.307 45 T C 0.869 175.519 174.700 -0.082 0.000 1.065 45 T CA -0.135 61.962 62.100 -0.006 0.000 1.105 45 T CB 1.473 70.369 68.868 0.046 0.000 0.979 45 T HN 0.869 nan 8.240 nan 0.000 0.544 46 G N 2.237 110.992 108.800 -0.074 0.000 4.178 46 G HA2 0.305 4.265 3.960 -0.000 0.000 0.287 46 G HA3 0.305 4.265 3.960 -0.000 0.000 0.287 46 G C 0.392 175.296 174.900 0.007 0.000 1.293 46 G CA -0.965 44.105 45.100 -0.050 0.000 1.393 46 G HN 0.943 nan 8.290 nan 0.000 0.623 47 K N -0.547 119.866 120.400 0.021 0.000 2.233 47 K HA 0.523 4.843 4.320 -0.000 0.000 0.239 47 K C -0.077 176.554 176.600 0.052 0.000 1.064 47 K CA -0.315 55.999 56.287 0.045 0.000 0.884 47 K CB 0.656 33.184 32.500 0.046 0.000 1.166 47 K HN 0.306 nan 8.250 nan 0.000 0.512 48 Q N -0.925 118.909 119.800 0.057 0.000 3.019 48 Q HA 0.311 4.651 4.340 -0.000 0.000 0.337 48 Q C -0.988 174.998 176.000 -0.024 0.000 0.900 48 Q CA -1.313 54.530 55.803 0.067 0.000 0.800 48 Q CB 0.813 29.649 28.738 0.163 0.000 1.437 48 Q HN 0.380 nan 8.270 nan 0.000 0.505 49 R N 1.062 121.466 120.500 -0.160 0.000 2.784 49 R HA -0.054 4.286 4.340 -0.000 0.000 0.266 49 R C -0.157 176.077 176.300 -0.111 0.000 1.044 49 R CA 1.703 57.665 56.100 -0.231 0.000 1.151 49 R CB 0.228 30.236 30.300 -0.487 0.000 1.037 49 R HN 0.896 nan 8.270 nan 0.000 0.478 50 D N 0.435 120.765 120.400 -0.117 0.000 2.593 50 D HA -0.227 4.413 4.640 -0.000 0.000 0.176 50 D C 1.022 177.221 176.300 -0.170 0.000 1.580 50 D CA 2.011 55.927 54.000 -0.140 0.000 1.831 50 D CB -0.917 39.810 40.800 -0.123 0.000 1.384 50 D HN 0.312 nan 8.370 nan 0.000 0.479 51 V N 0.090 119.953 119.914 -0.085 0.000 2.446 51 V HA 0.166 4.286 4.120 -0.000 0.000 0.244 51 V C 2.690 178.782 176.094 -0.004 0.000 1.039 51 V CA 2.032 64.316 62.300 -0.028 0.000 1.045 51 V CB -0.749 31.101 31.823 0.045 0.000 0.681 51 V HN 0.469 nan 8.190 nan 0.000 0.459 52 A N -0.490 122.324 122.820 -0.010 0.000 1.930 52 A HA -0.157 4.163 4.320 -0.000 0.000 0.215 52 A C 2.376 179.972 177.584 0.019 0.000 1.176 52 A CA 2.016 54.065 52.037 0.019 0.000 0.632 52 A CB -0.783 18.215 19.000 -0.003 0.000 0.819 52 A HN 0.412 nan 8.150 nan 0.000 0.445 53 T N -0.727 113.809 114.554 -0.030 0.000 2.962 53 T HA 0.033 4.383 4.350 -0.000 0.000 0.270 53 T C 1.709 176.385 174.700 -0.039 0.000 1.088 53 T CA 1.592 63.669 62.100 -0.038 0.000 1.127 53 T CB -0.396 68.432 68.868 -0.066 0.000 0.883 53 T HN 0.487 nan 8.240 nan 0.000 0.493 54 G N 0.222 108.995 108.800 -0.045 0.000 2.394 54 G HA2 0.025 3.985 3.960 -0.000 0.000 0.215 54 G HA3 0.025 3.985 3.960 -0.000 0.000 0.215 54 G C 1.636 176.539 174.900 0.005 0.000 1.165 54 G CA 0.671 45.748 45.100 -0.039 0.000 0.784 54 G HN 0.538 nan 8.290 nan 0.000 0.535 55 G N 0.074 108.914 108.800 0.067 0.000 2.653 55 G HA2 -0.038 3.922 3.960 -0.000 0.000 0.212 55 G HA3 -0.038 3.922 3.960 -0.000 0.000 0.212 55 G C 1.727 176.575 174.900 -0.088 0.000 1.138 55 G CA 0.424 45.593 45.100 0.115 0.000 0.782 55 G HN 0.418 nan 8.290 nan 0.000 0.535 56 R N -0.228 120.230 120.500 -0.069 0.000 2.040 56 R HA 0.037 4.377 4.340 -0.000 0.000 0.219 56 R C 2.837 179.051 176.300 -0.143 0.000 1.216 56 R CA 1.316 57.339 56.100 -0.128 0.000 0.952 56 R CB -0.956 29.308 30.300 -0.060 0.000 0.833 56 R HN 0.277 nan 8.270 nan 0.000 0.456 57 V N 0.219 120.081 119.914 -0.087 0.000 2.380 57 V HA -0.250 3.870 4.120 -0.000 0.000 0.251 57 V C 1.464 177.510 176.094 -0.080 0.000 1.063 57 V CA 1.739 63.996 62.300 -0.072 0.000 1.055 57 V CB -0.592 31.204 31.823 -0.046 0.000 0.657 57 V HN 0.239 nan 8.190 nan 0.000 0.455 58 D N -0.495 119.859 120.400 -0.075 0.000 1.976 58 D HA 0.097 4.737 4.640 -0.000 0.000 0.285 58 D C 1.551 177.780 176.300 -0.120 0.000 1.092 58 D CA 0.284 54.248 54.000 -0.060 0.000 0.993 58 D CB 0.553 41.346 40.800 -0.011 0.000 1.167 58 D HN 0.230 nan 8.370 nan 0.000 0.454 59 R N -1.153 119.288 120.500 -0.098 0.000 2.151 59 R HA 0.363 4.703 4.340 -0.000 0.000 0.121 59 R C 1.011 177.163 176.300 -0.245 0.000 1.786 59 R CA -0.098 55.910 56.100 -0.153 0.000 1.534 59 R CB -0.153 30.145 30.300 -0.003 0.000 1.290 59 R HN 0.526 nan 8.270 nan 0.000 0.464 60 F N -1.333 118.651 119.950 0.055 0.000 2.995 60 F HA 0.115 4.642 4.527 -0.000 0.000 0.435 60 F C 1.140 177.004 175.800 0.106 0.000 0.965 60 F CA -0.292 57.743 58.000 0.060 0.000 0.717 60 F CB 0.367 39.389 39.000 0.036 0.000 1.625 60 F HN 0.054 nan 8.300 nan 0.000 0.495 61 N N 1.145 120.018 118.700 0.287 0.000 2.513 61 N HA 0.062 4.802 4.740 -0.000 0.000 0.196 61 N C 1.396 177.023 175.510 0.194 0.000 1.041 61 N CA 0.660 53.856 53.050 0.244 0.000 0.916 61 N CB -0.077 38.509 38.487 0.166 0.000 1.172 61 N HN 0.169 nan 8.380 nan 0.000 0.444 62 K N 1.200 121.674 120.400 0.122 0.000 2.063 62 K HA -0.002 4.318 4.320 -0.000 0.000 0.208 62 K C 1.828 178.490 176.600 0.104 0.000 1.048 62 K CA 0.942 57.276 56.287 0.078 0.000 0.928 62 K CB 0.008 32.537 32.500 0.048 0.000 0.713 62 K HN 0.058 nan 8.250 nan 0.000 0.442 63 R N -0.246 120.345 120.500 0.152 0.000 2.249 63 R HA -0.120 4.220 4.340 -0.000 0.000 0.230 63 R C 1.654 178.102 176.300 0.246 0.000 1.121 63 R CA 0.932 57.139 56.100 0.179 0.000 0.997 63 R CB -0.174 30.252 30.300 0.210 0.000 0.867 63 R HN 0.255 nan 8.270 nan 0.000 0.465 64 F N -0.120 119.869 119.950 0.065 0.000 2.746 64 F HA 0.212 4.739 4.527 -0.000 0.000 0.313 64 F C 1.401 177.213 175.800 0.019 0.000 1.095 64 F CA -0.500 57.523 58.000 0.038 0.000 1.224 64 F CB -0.247 38.778 39.000 0.041 0.000 1.060 64 F HN -0.106 nan 8.300 nan 0.000 0.584 65 N N 0.555 119.207 118.700 -0.080 0.000 2.609 65 N HA -0.067 4.673 4.740 -0.000 0.000 0.190 65 N C 1.376 176.778 175.510 -0.180 0.000 1.157 65 N CA 0.970 53.916 53.050 -0.173 0.000 0.918 65 N CB 0.140 38.594 38.487 -0.054 0.000 0.978 65 N HN 0.413 nan 8.380 nan 0.000 0.448 66 I N -0.487 119.999 120.570 -0.141 0.000 3.366 66 I HA 0.128 4.298 4.170 -0.000 0.000 0.267 66 I C -1.175 174.869 176.117 -0.122 0.000 1.149 66 I CA -0.269 60.974 61.300 -0.096 0.000 1.436 66 I CB -1.055 36.932 38.000 -0.020 0.000 1.379 66 I HN -0.144 nan 8.210 nan 0.000 0.460 67 P HA -0.126 nan 4.420 nan 0.000 0.220 67 P C 1.227 178.432 177.300 -0.159 0.000 1.144 67 P CA 1.488 64.578 63.100 -0.017 0.000 0.800 67 P CB -0.091 31.735 31.700 0.210 0.000 0.772 68 G N -0.981 107.541 108.800 -0.464 0.000 3.056 68 G HA2 -0.001 3.959 3.960 -0.000 0.000 0.175 68 G HA3 -0.001 3.959 3.960 -0.000 0.000 0.175 68 G C 0.025 174.771 174.900 -0.257 0.000 1.894 68 G CA -0.100 44.701 45.100 -0.499 0.000 0.910 68 G HN 0.055 nan 8.290 nan 0.000 0.462 69 S N 0.924 116.483 115.700 -0.235 0.000 2.552 69 S HA 0.388 4.858 4.470 -0.000 0.000 0.289 69 S C 0.013 174.546 174.600 -0.113 0.000 1.304 69 S CA 0.491 58.607 58.200 -0.140 0.000 1.063 69 S CB 0.448 63.577 63.200 -0.118 0.000 0.848 69 S HN 0.554 nan 8.310 nan 0.000 0.499 70 K N 0.000 120.353 120.400 -0.078 0.000 2.780 70 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 70 K CA 0.000 56.252 56.287 -0.058 0.000 0.838 70 K CB 0.000 32.468 32.500 -0.054 0.000 1.064 70 K HN 0.000 nan 8.250 nan 0.000 0.543