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 2pvo_1_B DATA FIRST_RESID 1 DATA SEQUENCE MNVGDRVRVT SSVVVYHHPE HKKTAFDLQG MEGEVAAVLT EWQGRPISAN DATA SEQUENCE LPVLVKFEQR FKAHFRPDEV TLIE 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 0.000 176.304 176.300 0.007 0.000 0.000 1 M CA 0.000 55.303 55.300 0.006 0.000 0.000 1 M CB 0.000 32.605 32.600 0.009 0.000 0.000 2 N N -0.430 118.271 118.700 0.002 0.000 3.127 2 N HA 0.407 5.147 4.740 0.000 0.000 0.239 2 N C -1.736 173.771 175.510 -0.005 0.000 1.407 2 N CA -0.459 52.592 53.050 0.002 0.000 0.891 2 N CB 2.372 40.858 38.487 -0.000 0.000 1.447 2 N HN 0.426 nan 8.380 nan 0.000 0.507 3 V N 1.067 120.978 119.914 -0.004 0.000 2.720 3 V HA 0.269 4.389 4.120 0.000 0.000 0.307 3 V C 1.630 177.715 176.094 -0.015 0.000 1.071 3 V CA 1.769 64.063 62.300 -0.011 0.000 1.199 3 V CB 0.306 32.125 31.823 -0.008 0.000 0.900 3 V HN 1.082 nan 8.190 nan 0.000 0.494 4 G N 3.173 111.960 108.800 -0.023 0.000 2.279 4 G HA2 -0.181 3.779 3.960 0.000 0.000 0.223 4 G HA3 -0.181 3.779 3.960 0.000 0.000 0.223 4 G C 0.004 174.889 174.900 -0.025 0.000 1.015 4 G CA 0.030 45.117 45.100 -0.022 0.000 0.621 4 G HN 0.661 nan 8.290 nan 0.000 0.506 5 D N 0.672 121.056 120.400 -0.026 0.000 2.382 5 D HA 0.464 5.104 4.640 0.000 0.000 0.240 5 D C 0.718 176.994 176.300 -0.040 0.000 1.146 5 D CA 0.130 54.114 54.000 -0.027 0.000 0.897 5 D CB 1.003 41.789 40.800 -0.023 0.000 1.197 5 D HN 0.468 nan 8.370 nan 0.000 0.432 6 R N 0.519 120.999 120.500 -0.034 0.000 2.532 6 R HA 0.549 4.889 4.340 0.000 0.000 0.295 6 R C -0.784 175.492 176.300 -0.042 0.000 0.968 6 R CA -0.684 55.392 56.100 -0.040 0.000 0.916 6 R CB 1.041 31.329 30.300 -0.020 0.000 1.124 6 R HN 0.313 nan 8.270 nan 0.000 0.463 7 V N 0.301 120.181 119.914 -0.057 0.000 3.159 7 V HA 0.689 4.809 4.120 0.000 0.000 0.308 7 V C -1.294 174.787 176.094 -0.022 0.000 1.190 7 V CA -1.158 61.109 62.300 -0.055 0.000 1.037 7 V CB 1.989 33.758 31.823 -0.091 0.000 1.060 7 V HN 0.869 nan 8.190 nan 0.000 0.437 8 R N 1.176 121.660 120.500 -0.026 0.000 2.621 8 R HA 0.705 5.045 4.340 0.000 0.000 0.292 8 R C -1.436 174.827 176.300 -0.060 0.000 0.969 8 R CA -0.659 55.444 56.100 0.005 0.000 0.887 8 R CB 2.288 32.591 30.300 0.005 0.000 1.180 8 R HN 0.780 nan 8.270 nan 0.000 0.450 9 V N 4.657 124.535 119.914 -0.060 0.000 2.382 9 V HA -0.016 4.104 4.120 0.000 0.000 0.250 9 V C 1.471 177.516 176.094 -0.081 0.000 1.069 9 V CA 0.656 62.869 62.300 -0.145 0.000 1.130 9 V CB 0.211 31.969 31.823 -0.108 0.000 1.165 9 V HN 0.954 nan 8.190 nan 0.000 0.483 10 T N -0.050 114.459 114.554 -0.074 0.000 3.144 10 T HA 0.186 4.536 4.350 0.000 0.000 0.249 10 T C 0.613 175.297 174.700 -0.026 0.000 1.089 10 T CA -0.048 62.027 62.100 -0.041 0.000 0.989 10 T CB 0.088 68.936 68.868 -0.032 0.000 0.992 10 T HN 0.475 nan 8.240 nan 0.000 0.540 11 S N 0.802 116.491 115.700 -0.018 0.000 2.549 11 S HA 0.565 5.035 4.470 0.000 0.000 0.280 11 S C -0.500 174.109 174.600 0.016 0.000 1.109 11 S CA -0.796 57.408 58.200 0.007 0.000 0.905 11 S CB 1.908 65.126 63.200 0.031 0.000 1.081 11 S HN 0.360 nan 8.310 nan 0.000 0.477 12 S N 1.634 117.337 115.700 0.006 0.000 2.629 12 S HA 0.207 4.677 4.470 0.000 0.000 0.302 12 S C -0.573 174.049 174.600 0.036 0.000 1.244 12 S CA -0.076 58.120 58.200 -0.006 0.000 1.098 12 S CB -0.539 62.652 63.200 -0.014 0.000 0.858 12 S HN 0.490 nan 8.310 nan 0.000 0.502 13 V N 7.138 127.074 119.914 0.037 0.000 2.398 13 V HA 0.303 4.423 4.120 0.000 0.000 0.282 13 V C -0.484 175.623 176.094 0.022 0.000 1.014 13 V CA -0.715 61.654 62.300 0.114 0.000 0.838 13 V CB 1.838 33.862 31.823 0.336 0.000 1.018 13 V HN 0.721 nan 8.190 nan 0.000 0.432 14 V N 6.632 126.544 119.914 -0.003 0.000 2.304 14 V HA 0.364 4.484 4.120 0.000 0.000 0.269 14 V C 0.389 176.451 176.094 -0.054 0.000 1.036 14 V CA -0.286 61.955 62.300 -0.097 0.000 0.840 14 V CB 1.426 33.164 31.823 -0.141 0.000 1.036 14 V HN 0.698 nan 8.190 nan 0.000 0.466 15 V N 3.102 123.026 119.914 0.018 0.000 3.513 15 V HA 0.551 4.671 4.120 0.000 0.000 0.297 15 V C 0.069 176.193 176.094 0.051 0.000 1.058 15 V CA 0.045 62.484 62.300 0.231 0.000 1.003 15 V CB 1.231 33.318 31.823 0.439 0.000 1.236 15 V HN 0.620 nan 8.190 nan 0.000 0.436 16 Y N -0.943 119.602 120.300 0.409 0.000 2.729 16 Y HA 0.307 4.857 4.550 0.000 0.000 0.266 16 Y C 1.331 177.433 175.900 0.337 0.000 1.064 16 Y CA 0.110 58.391 58.100 0.303 0.000 1.251 16 Y CB 0.099 38.685 38.460 0.210 0.000 1.379 16 Y HN 0.869 nan 8.280 nan 0.000 0.569 17 H N -1.998 117.309 119.070 0.396 0.000 2.524 17 H HA 0.232 4.788 4.556 0.000 0.000 0.299 17 H C -0.400 175.178 175.328 0.417 0.000 1.074 17 H CA -0.100 56.149 56.048 0.334 0.000 1.115 17 H CB -0.645 29.271 29.762 0.258 0.000 1.522 17 H HN 0.182 nan 8.280 nan 0.000 0.543 18 H N 4.087 123.185 119.070 0.046 0.000 2.742 18 H HA 0.098 4.654 4.556 0.000 0.000 0.302 18 H C -1.471 173.738 175.328 -0.199 0.000 1.069 18 H CA -2.084 53.813 56.048 -0.251 0.000 1.446 18 H CB 1.967 31.437 29.762 -0.487 0.000 1.462 18 H HN 0.155 nan 8.280 nan 0.000 0.499 19 P HA -0.198 nan 4.420 nan 0.000 0.217 19 P C 1.174 178.415 177.300 -0.098 0.000 1.148 19 P CA 1.047 64.134 63.100 -0.023 0.000 0.828 19 P CB 0.697 32.373 31.700 -0.039 0.000 0.783 20 E N -0.224 119.891 120.200 -0.142 0.000 2.058 20 E HA -0.166 4.184 4.350 0.000 0.000 0.194 20 E C 1.097 177.198 176.600 -0.832 0.000 0.997 20 E CA 1.216 57.230 56.400 -0.644 0.000 0.801 20 E CB -0.436 28.531 29.700 -1.223 0.000 0.746 20 E HN 0.481 nan 8.360 nan 0.000 0.450 21 H N -0.239 118.617 119.070 -0.357 0.000 2.591 21 H HA 0.200 4.756 4.556 0.000 0.000 0.241 21 H C -0.296 174.982 175.328 -0.083 0.000 1.292 21 H CA -0.572 55.327 56.048 -0.247 0.000 1.022 21 H CB 0.144 29.690 29.762 -0.360 0.000 1.875 21 H HN -0.118 nan 8.280 nan 0.000 0.570 22 K N 1.547 121.963 120.400 0.026 0.000 2.600 22 K HA -0.179 4.141 4.320 0.000 0.000 0.280 22 K C 1.146 177.827 176.600 0.135 0.000 0.971 22 K CA 0.427 56.770 56.287 0.094 0.000 1.053 22 K CB 0.788 33.325 32.500 0.062 0.000 0.856 22 K HN 0.534 nan 8.250 nan 0.000 0.495 23 K N -0.552 119.961 120.400 0.189 0.000 3.363 23 K HA -0.233 4.087 4.320 0.000 0.000 0.313 23 K C -0.843 175.917 176.600 0.266 0.000 1.259 23 K CA 1.757 58.164 56.287 0.200 0.000 0.942 23 K CB -0.718 31.854 32.500 0.119 0.000 1.229 23 K HN 0.766 nan 8.250 nan 0.000 0.440 24 T N 0.002 114.726 114.554 0.283 0.000 2.886 24 T HA 0.601 4.951 4.350 0.000 0.000 0.292 24 T C -0.536 174.248 174.700 0.140 0.000 1.012 24 T CA -0.225 62.035 62.100 0.265 0.000 0.982 24 T CB 1.681 70.634 68.868 0.142 0.000 1.018 24 T HN 0.339 nan 8.240 nan 0.000 0.451 25 A N 2.313 125.129 122.820 -0.007 0.000 2.609 25 A HA 0.428 4.748 4.320 0.000 0.000 0.232 25 A C -0.434 177.049 177.584 -0.168 0.000 1.041 25 A CA 0.471 52.232 52.037 -0.459 0.000 0.753 25 A CB -0.462 18.387 19.000 -0.251 0.000 0.966 25 A HN 0.899 nan 8.150 nan 0.000 0.510 26 F N 1.560 121.270 119.950 -0.401 0.000 2.639 26 F HA 0.308 4.835 4.527 0.000 0.000 0.326 26 F C -1.180 174.480 175.800 -0.234 0.000 1.150 26 F CA -1.112 56.687 58.000 -0.336 0.000 1.057 26 F CB 1.382 40.186 39.000 -0.326 0.000 1.300 26 F HN 0.618 nan 8.300 nan 0.000 0.486 27 D N 6.154 126.048 120.400 -0.843 0.000 2.317 27 D HA 0.209 4.849 4.640 0.000 0.000 0.252 27 D C 0.933 176.625 176.300 -1.013 0.000 1.174 27 D CA 0.090 53.680 54.000 -0.683 0.000 0.866 27 D CB 1.243 41.791 40.800 -0.420 0.000 1.127 27 D HN 0.811 nan 8.370 nan 0.000 0.467 28 L N 2.788 123.687 121.223 -0.540 0.000 2.478 28 L HA -0.014 4.326 4.340 0.000 0.000 0.223 28 L C 1.426 178.158 176.870 -0.231 0.000 1.140 28 L CA 0.179 54.809 54.840 -0.349 0.000 0.842 28 L CB -0.222 41.869 42.059 0.053 0.000 0.953 28 L HN 0.462 nan 8.230 nan 0.000 0.452 29 Q N 0.493 120.175 119.800 -0.196 0.000 2.308 29 Q HA 0.066 4.406 4.340 0.000 0.000 0.313 29 Q C 1.084 177.013 176.000 -0.118 0.000 1.075 29 Q CA 1.214 56.943 55.803 -0.124 0.000 0.995 29 Q CB 0.308 28.981 28.738 -0.107 0.000 1.107 29 Q HN 0.386 nan 8.270 nan 0.000 0.380 30 G N 2.948 111.707 108.800 -0.068 0.000 2.259 30 G HA2 -0.241 3.719 3.960 0.000 0.000 0.217 30 G HA3 -0.241 3.719 3.960 0.000 0.000 0.217 30 G C 0.053 174.951 174.900 -0.003 0.000 1.001 30 G CA 0.037 45.114 45.100 -0.038 0.000 0.627 30 G HN 0.583 nan 8.290 nan 0.000 0.501 31 M N 1.284 120.876 119.600 -0.012 0.000 2.242 31 M HA 0.469 4.949 4.480 0.000 0.000 0.344 31 M C 0.000 176.445 176.300 0.241 0.000 1.140 31 M CA 0.535 55.866 55.300 0.051 0.000 1.160 31 M CB 0.687 33.190 32.600 -0.162 0.000 1.491 31 M HN 0.160 nan 8.290 nan 0.000 0.459 32 E N 1.501 121.886 120.200 0.309 0.000 2.141 32 E HA 0.444 4.794 4.350 0.000 0.000 0.259 32 E C -0.039 176.764 176.600 0.339 0.000 0.883 32 E CA -0.516 56.055 56.400 0.285 0.000 0.744 32 E CB 1.673 31.453 29.700 0.135 0.000 1.150 32 E HN 0.881 nan 8.360 nan 0.000 0.420 33 G N 2.412 111.284 108.800 0.121 0.000 3.194 33 G HA2 0.407 4.367 3.960 0.000 0.000 0.160 33 G HA3 0.407 4.367 3.960 0.000 0.000 0.160 33 G C -0.688 174.062 174.900 -0.249 0.000 1.267 33 G CA -0.233 44.660 45.100 -0.345 0.000 0.962 33 G HN 0.442 nan 8.290 nan 0.000 0.612 34 E N -0.911 119.090 120.200 -0.333 0.000 2.347 34 E HA 0.343 4.693 4.350 0.000 0.000 0.285 34 E C -1.438 175.054 176.600 -0.179 0.000 0.925 34 E CA -0.633 55.658 56.400 -0.181 0.000 0.779 34 E CB 2.416 32.051 29.700 -0.109 0.000 1.233 34 E HN 0.216 nan 8.360 nan 0.000 0.414 35 V N 3.662 123.506 119.914 -0.117 0.000 2.493 35 V HA 0.092 4.212 4.120 0.000 0.000 0.292 35 V C 1.005 177.062 176.094 -0.062 0.000 1.016 35 V CA 1.426 63.680 62.300 -0.077 0.000 1.097 35 V CB 0.753 32.554 31.823 -0.037 0.000 0.947 35 V HN 0.811 nan 8.190 nan 0.000 0.479 36 A N 4.372 127.155 122.820 -0.063 0.000 2.197 36 A HA 0.791 5.111 4.320 0.000 0.000 0.210 36 A C 0.809 178.385 177.584 -0.015 0.000 1.180 36 A CA 0.713 52.723 52.037 -0.045 0.000 0.846 36 A CB 0.312 19.273 19.000 -0.064 0.000 0.884 36 A HN 1.335 nan 8.150 nan 0.000 0.487 37 A N -1.397 121.423 122.820 0.001 0.000 2.590 37 A HA 0.546 4.866 4.320 0.000 0.000 0.294 37 A C -1.659 175.957 177.584 0.054 0.000 1.046 37 A CA -0.273 51.784 52.037 0.033 0.000 0.684 37 A CB 0.680 19.712 19.000 0.054 0.000 1.279 37 A HN 0.592 nan 8.150 nan 0.000 0.415 38 V N 2.217 122.168 119.914 0.061 0.000 2.398 38 V HA 0.333 4.453 4.120 0.000 0.000 0.282 38 V C -1.054 175.088 176.094 0.082 0.000 1.014 38 V CA -0.286 62.056 62.300 0.070 0.000 0.838 38 V CB 0.980 32.833 31.823 0.050 0.000 1.018 38 V HN 0.662 nan 8.190 nan 0.000 0.432 39 L N 5.180 126.464 121.223 0.101 0.000 2.433 39 L HA 0.384 4.724 4.340 0.000 0.000 0.284 39 L C 1.356 178.278 176.870 0.087 0.000 1.120 39 L CA 0.889 55.795 54.840 0.109 0.000 0.879 39 L CB 0.354 42.477 42.059 0.107 0.000 1.232 39 L HN 0.868 nan 8.230 nan 0.000 0.454 40 T N -1.858 112.748 114.554 0.087 0.000 2.980 40 T HA 0.349 4.699 4.350 0.000 0.000 0.252 40 T C 0.586 175.335 174.700 0.082 0.000 0.962 40 T CA -0.154 61.987 62.100 0.069 0.000 0.932 40 T CB 0.543 69.441 68.868 0.050 0.000 1.188 40 T HN 0.396 nan 8.240 nan 0.000 0.500 41 E N -0.596 119.667 120.200 0.105 0.000 2.445 41 E HA 0.501 4.851 4.350 0.000 0.000 0.273 41 E C -1.976 174.761 176.600 0.229 0.000 0.961 41 E CA -1.108 55.365 56.400 0.121 0.000 0.807 41 E CB 2.260 31.992 29.700 0.053 0.000 1.362 41 E HN 0.264 nan 8.360 nan 0.000 0.453 42 W N 1.856 123.155 121.300 -0.001 0.000 2.533 42 W HA 0.087 4.747 4.660 0.000 0.000 0.293 42 W C -1.079 175.438 176.519 -0.002 0.000 1.052 42 W CA -0.039 57.305 57.345 -0.002 0.000 1.118 42 W CB 0.527 29.984 29.460 -0.004 0.000 0.972 42 W HN 0.763 nan 8.180 nan 0.000 0.300 43 Q N 2.565 122.162 119.800 -0.338 0.000 2.501 43 Q HA -0.190 4.150 4.340 0.000 0.000 0.275 43 Q C 1.087 177.051 176.000 -0.059 0.000 1.074 43 Q CA 1.575 57.259 55.803 -0.198 0.000 0.974 43 Q CB -1.467 27.220 28.738 -0.085 0.000 1.307 43 Q HN 1.135 nan 8.270 nan 0.000 0.513 44 G N -0.269 108.503 108.800 -0.047 0.000 2.284 44 G HA2 -0.314 3.646 3.960 0.000 0.000 0.247 44 G HA3 -0.314 3.646 3.960 0.000 0.000 0.247 44 G C 0.033 174.948 174.900 0.024 0.000 1.012 44 G CA 0.350 45.443 45.100 -0.012 0.000 0.618 44 G HN 0.154 nan 8.290 nan 0.000 0.521 45 R N 1.234 121.768 120.500 0.057 0.000 2.297 45 R HA 0.488 4.828 4.340 0.000 0.000 0.308 45 R C -2.658 173.698 176.300 0.093 0.000 1.029 45 R CA -2.295 53.848 56.100 0.072 0.000 0.929 45 R CB 0.370 30.722 30.300 0.086 0.000 1.046 45 R HN 0.166 nan 8.270 nan 0.000 0.461 46 P HA 0.015 nan 4.420 nan 0.000 0.268 46 P C -0.204 177.137 177.300 0.069 0.000 1.205 46 P CA -0.089 63.050 63.100 0.065 0.000 0.771 46 P CB 0.464 32.188 31.700 0.041 0.000 0.858 47 I N -0.647 119.967 120.570 0.073 0.000 3.205 47 I HA 0.691 4.861 4.170 0.000 0.000 0.310 47 I C 0.128 176.260 176.117 0.026 0.000 1.089 47 I CA -0.780 60.549 61.300 0.049 0.000 1.023 47 I CB 1.325 39.365 38.000 0.068 0.000 1.269 47 I HN 0.238 nan 8.210 nan 0.000 0.512 48 S N 0.094 115.796 115.700 0.002 0.000 2.825 48 S HA 0.721 5.191 4.470 0.000 0.000 0.242 48 S C 0.038 174.628 174.600 -0.016 0.000 0.980 48 S CA -0.243 57.956 58.200 -0.002 0.000 1.107 48 S CB -0.351 62.846 63.200 -0.005 0.000 1.172 48 S HN 1.059 nan 8.310 nan 0.000 0.483 49 A N 2.650 125.458 122.820 -0.020 0.000 2.515 49 A HA 0.345 4.665 4.320 0.000 0.000 0.263 49 A C 1.248 178.819 177.584 -0.022 0.000 1.096 49 A CA -0.130 51.880 52.037 -0.044 0.000 0.769 49 A CB -0.248 18.720 19.000 -0.052 0.000 1.040 49 A HN 0.725 nan 8.150 nan 0.000 0.505 50 N N 2.198 120.880 118.700 -0.031 0.000 2.571 50 N HA 0.005 4.745 4.740 0.000 0.000 0.189 50 N C -0.152 175.366 175.510 0.013 0.000 1.154 50 N CA 0.814 53.861 53.050 -0.006 0.000 0.907 50 N CB -0.258 38.223 38.487 -0.009 0.000 0.977 50 N HN 0.513 nan 8.380 nan 0.000 0.449 51 L N 0.035 121.260 121.223 0.003 0.000 2.574 51 L HA 0.359 4.699 4.340 0.000 0.000 0.258 51 L C -1.767 175.161 176.870 0.097 0.000 1.520 51 L CA -1.074 53.799 54.840 0.054 0.000 0.775 51 L CB 1.746 43.821 42.059 0.027 0.000 1.028 51 L HN -0.084 nan 8.230 nan 0.000 0.516 52 P HA -0.098 nan 4.420 nan 0.000 0.228 52 P C 0.509 177.897 177.300 0.146 0.000 1.151 52 P CA 0.830 63.995 63.100 0.108 0.000 0.770 52 P CB 0.389 32.135 31.700 0.076 0.000 0.786 53 V N 2.119 122.137 119.914 0.174 0.000 2.348 53 V HA 0.164 4.284 4.120 0.000 0.000 0.270 53 V C 0.387 176.594 176.094 0.188 0.000 1.037 53 V CA -0.737 61.663 62.300 0.167 0.000 0.872 53 V CB 0.951 32.880 31.823 0.176 0.000 1.002 53 V HN -0.076 nan 8.190 nan 0.000 0.464 54 L N 7.651 128.929 121.223 0.092 0.000 2.264 54 L HA 0.627 4.967 4.340 0.000 0.000 0.289 54 L C -0.356 176.478 176.870 -0.060 0.000 1.044 54 L CA 0.321 55.120 54.840 -0.068 0.000 0.807 54 L CB 1.431 43.423 42.059 -0.111 0.000 1.192 54 L HN 0.421 nan 8.230 nan 0.000 0.425 55 V N 5.180 125.064 119.914 -0.051 0.000 2.459 55 V HA 0.463 4.583 4.120 0.000 0.000 0.295 55 V C -0.070 175.814 176.094 -0.350 0.000 1.029 55 V CA -0.861 61.331 62.300 -0.180 0.000 0.874 55 V CB 1.623 33.343 31.823 -0.171 0.000 0.985 55 V HN 0.629 nan 8.190 nan 0.000 0.438 56 K N 3.779 123.959 120.400 -0.367 0.000 2.240 56 K HA 0.579 4.899 4.320 0.000 0.000 0.271 56 K C -1.030 175.382 176.600 -0.313 0.000 1.018 56 K CA -0.181 55.955 56.287 -0.252 0.000 0.874 56 K CB 1.143 33.569 32.500 -0.124 0.000 1.098 56 K HN 0.457 nan 8.250 nan 0.000 0.458 57 F N 0.993 121.013 119.950 0.117 0.000 2.390 57 F HA 0.254 4.781 4.527 0.000 0.000 0.314 57 F C 0.827 176.718 175.800 0.152 0.000 1.012 57 F CA -0.713 57.400 58.000 0.189 0.000 1.122 57 F CB 0.492 39.717 39.000 0.375 0.000 1.829 57 F HN 0.340 nan 8.300 nan 0.000 0.557 58 E N 0.413 120.868 120.200 0.426 0.000 2.259 58 E HA 0.259 4.609 4.350 0.000 0.000 0.281 58 E C -1.049 175.666 176.600 0.192 0.000 1.027 58 E CA -0.163 56.376 56.400 0.232 0.000 0.838 58 E CB 0.765 30.574 29.700 0.182 0.000 1.066 58 E HN 0.381 nan 8.360 nan 0.000 0.401 59 Q N 2.293 122.170 119.800 0.129 0.000 2.404 59 Q HA -0.167 4.173 4.340 0.000 0.000 0.281 59 Q C -0.970 175.098 176.000 0.115 0.000 1.269 59 Q CA -0.060 55.795 55.803 0.087 0.000 0.751 59 Q CB -1.032 27.730 28.738 0.039 0.000 1.153 59 Q HN 0.634 nan 8.270 nan 0.000 0.419 60 R N -0.468 120.102 120.500 0.117 0.000 2.828 60 R HA -0.200 4.140 4.340 0.000 0.000 0.233 60 R C -0.620 175.776 176.300 0.159 0.000 0.821 60 R CA 1.372 57.536 56.100 0.108 0.000 0.563 60 R CB -1.526 28.815 30.300 0.068 0.000 1.117 60 R HN 0.338 nan 8.270 nan 0.000 0.508 61 F N 0.997 120.959 119.950 0.019 0.000 2.569 61 F HA 0.522 5.049 4.527 -0.000 0.000 0.312 61 F C -0.821 175.063 175.800 0.140 0.000 1.109 61 F CA -0.994 57.003 58.000 -0.005 0.000 0.919 61 F CB 1.458 40.332 39.000 -0.210 0.000 1.211 61 F HN 0.087 nan 8.300 nan 0.000 0.446 62 K N 4.747 124.775 120.400 -0.620 0.000 2.508 62 K HA 0.979 5.299 4.320 0.000 0.000 0.260 62 K C -2.095 174.172 176.600 -0.555 0.000 0.949 62 K CA -1.085 54.949 56.287 -0.421 0.000 0.834 62 K CB 2.272 34.632 32.500 -0.232 0.000 1.365 62 K HN 0.873 nan 8.250 nan 0.000 0.437 63 A N 1.293 123.938 122.820 -0.292 0.000 2.594 63 A HA 0.531 4.851 4.320 0.000 0.000 0.291 63 A C -1.589 175.654 177.584 -0.568 0.000 1.105 63 A CA -0.891 50.959 52.037 -0.312 0.000 0.694 63 A CB 1.142 20.034 19.000 -0.179 0.000 1.291 63 A HN 0.775 nan 8.150 nan 0.000 0.410 64 H N -0.053 118.724 119.070 -0.489 0.000 2.458 64 H HA 0.656 5.212 4.556 0.000 0.000 0.330 64 H C -1.370 173.577 175.328 -0.635 0.000 1.111 64 H CA 0.388 56.203 56.048 -0.389 0.000 1.245 64 H CB 1.077 30.720 29.762 -0.199 0.000 1.456 64 H HN 0.486 nan 8.280 nan 0.000 0.488 65 F N 0.187 120.242 119.950 0.175 0.000 2.650 65 F HA 0.471 4.998 4.527 0.000 0.000 0.320 65 F C 0.571 176.431 175.800 0.099 0.000 1.091 65 F CA -1.147 56.932 58.000 0.131 0.000 0.962 65 F CB 1.285 40.357 39.000 0.120 0.000 1.363 65 F HN 0.246 nan 8.300 nan 0.000 0.482 66 R N 0.650 121.324 120.500 0.290 0.000 2.549 66 R HA 0.352 4.692 4.340 0.000 0.000 0.267 66 R C -2.016 174.375 176.300 0.152 0.000 1.045 66 R CA -1.496 54.706 56.100 0.169 0.000 1.115 66 R CB 0.215 30.589 30.300 0.124 0.000 1.121 66 R HN 0.246 nan 8.270 nan 0.000 0.543 67 P HA -0.185 nan 4.420 nan 0.000 0.216 67 P C 0.237 177.568 177.300 0.052 0.000 1.150 67 P CA 1.422 64.564 63.100 0.070 0.000 0.837 67 P CB 0.088 31.819 31.700 0.052 0.000 0.786 68 D N -0.622 119.811 120.400 0.055 0.000 2.317 68 D HA -0.140 4.500 4.640 0.000 0.000 0.211 68 D C 1.249 177.570 176.300 0.035 0.000 0.966 68 D CA 0.806 54.829 54.000 0.038 0.000 0.876 68 D CB -1.065 39.757 40.800 0.037 0.000 0.927 68 D HN 0.221 nan 8.370 nan 0.000 0.519 69 E N -0.009 120.229 120.200 0.063 0.000 2.502 69 E HA 0.087 4.437 4.350 0.000 0.000 0.194 69 E C 0.084 176.648 176.600 -0.060 0.000 1.062 69 E CA 0.083 56.515 56.400 0.052 0.000 0.867 69 E CB 0.455 30.264 29.700 0.183 0.000 0.888 69 E HN 0.380 nan 8.360 nan 0.000 0.510 70 V N -2.666 117.212 119.914 -0.061 0.000 2.971 70 V HA 0.544 4.664 4.120 0.000 0.000 0.309 70 V C -0.529 175.531 176.094 -0.057 0.000 1.130 70 V CA -0.928 61.303 62.300 -0.115 0.000 0.964 70 V CB 2.160 33.877 31.823 -0.177 0.000 1.029 70 V HN -0.188 nan 8.190 nan 0.000 0.427 71 T N 5.120 119.641 114.554 -0.056 0.000 2.841 71 T HA 0.587 4.937 4.350 0.000 0.000 0.285 71 T C -0.514 174.168 174.700 -0.030 0.000 0.991 71 T CA -0.356 61.724 62.100 -0.032 0.000 0.966 71 T CB 1.448 70.302 68.868 -0.024 0.000 0.962 71 T HN 1.044 nan 8.240 nan 0.000 0.438 72 L N 4.009 125.219 121.223 -0.022 0.000 2.483 72 L HA 0.436 4.776 4.340 0.000 0.000 0.275 72 L C -0.774 176.087 176.870 -0.015 0.000 1.220 72 L CA 0.261 55.089 54.840 -0.020 0.000 0.833 72 L CB -0.039 42.012 42.059 -0.014 0.000 1.102 72 L HN 0.599 nan 8.230 nan 0.000 0.490 73 I N 4.472 125.035 120.570 -0.013 0.000 2.418 73 I HA 0.537 4.707 4.170 0.000 0.000 0.287 73 I C -0.190 175.924 176.117 -0.005 0.000 1.008 73 I CA -0.470 60.826 61.300 -0.007 0.000 1.104 73 I CB 1.101 39.099 38.000 -0.004 0.000 1.264 73 I HN 0.761 nan 8.210 nan 0.000 0.438 74 E N 0.000 120.198 120.200 -0.003 0.000 0.000 74 E HA 0.000 4.350 4.350 0.000 0.000 0.000 74 E CA 0.000 56.399 56.400 -0.002 0.000 0.000 74 E CB 0.000 29.698 29.700 -0.003 0.000 0.000 74 E HN 0.000 nan 8.360 nan 0.000 0.000