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 2vhp_1_P DATA FIRST_RESID 1 DATA SEQUENCE MVTIRLARHG AKKRPFYQVV VADSRNARNG RFIERVGFFN PIASEKEEGT DATA SEQUENCE RLDLDRIAHW VGQGATISDR VAALIKEVNK A 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 0.000 176.293 176.300 -0.012 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.004 0.000 0.988 1 M CB 0.000 32.597 32.600 -0.006 0.000 1.302 2 V N 3.602 123.508 119.914 -0.012 0.000 2.357 2 V HA 0.883 5.003 4.120 -0.000 0.000 0.281 2 V C -0.776 175.294 176.094 -0.040 0.000 1.015 2 V CA 0.772 63.055 62.300 -0.029 0.000 0.827 2 V CB 1.110 32.930 31.823 -0.004 0.000 1.018 2 V HN 1.111 nan 8.190 nan 0.000 0.432 3 T N 4.304 118.821 114.554 -0.062 0.000 2.773 3 T HA 0.764 5.114 4.350 -0.000 0.000 0.278 3 T C -0.593 174.057 174.700 -0.084 0.000 1.011 3 T CA -0.871 61.195 62.100 -0.056 0.000 1.014 3 T CB 2.108 70.955 68.868 -0.036 0.000 1.293 3 T HN 0.441 nan 8.240 nan 0.000 0.554 4 I N 1.227 121.761 120.570 -0.060 0.000 2.534 4 I HA 0.602 4.772 4.170 -0.000 0.000 0.288 4 I C -0.497 175.593 176.117 -0.045 0.000 1.077 4 I CA -0.947 60.316 61.300 -0.062 0.000 1.051 4 I CB 2.031 40.003 38.000 -0.048 0.000 1.234 4 I HN 0.894 nan 8.210 nan 0.000 0.425 5 R N 4.746 125.220 120.500 -0.044 0.000 2.747 5 R HA 0.584 4.924 4.340 -0.000 0.000 0.272 5 R C -1.390 174.891 176.300 -0.031 0.000 1.032 5 R CA -0.998 55.078 56.100 -0.039 0.000 0.896 5 R CB 1.113 31.395 30.300 -0.030 0.000 1.253 5 R HN 0.160 nan 8.270 nan 0.000 0.461 6 L N 0.147 121.361 121.223 -0.016 0.000 2.699 6 L HA 0.786 5.126 4.340 -0.000 0.000 0.146 6 L C 0.273 177.144 176.870 0.001 0.000 1.639 6 L CA 0.309 55.170 54.840 0.034 0.000 2.637 6 L CB -0.365 41.785 42.059 0.152 0.000 2.909 6 L HN 1.046 nan 8.230 nan 0.000 0.694 7 A N -0.282 122.509 122.820 -0.047 0.000 2.448 7 A HA 0.224 4.544 4.320 -0.000 0.000 0.288 7 A C -0.532 176.730 177.584 -0.537 0.000 0.931 7 A CA -0.699 51.171 52.037 -0.279 0.000 0.739 7 A CB 0.169 19.011 19.000 -0.264 0.000 1.037 7 A HN 0.486 nan 8.150 nan 0.000 0.361 8 R N 1.591 121.701 120.500 -0.650 0.000 2.308 8 R HA 0.438 4.778 4.340 -0.000 0.000 0.325 8 R C -0.201 175.810 176.300 -0.481 0.000 1.161 8 R CA -0.098 55.620 56.100 -0.635 0.000 1.022 8 R CB -0.164 29.842 30.300 -0.491 0.000 1.091 8 R HN 0.839 nan 8.270 nan 0.000 0.497 9 H N 0.996 120.018 119.070 -0.079 0.000 2.549 9 H HA 0.224 4.780 4.556 0.000 0.000 0.279 9 H C 0.832 176.156 175.328 -0.008 0.000 1.018 9 H CA 0.148 56.167 56.048 -0.049 0.000 1.175 9 H CB 1.200 30.905 29.762 -0.095 0.000 1.485 9 H HN 0.613 nan 8.280 nan 0.000 0.543 10 G N 0.184 109.051 108.800 0.112 0.000 2.412 10 G HA2 0.553 4.513 3.960 -0.000 0.000 0.318 10 G HA3 0.553 4.513 3.960 -0.000 0.000 0.318 10 G C 0.144 175.071 174.900 0.045 0.000 1.146 10 G CA -0.103 45.069 45.100 0.121 0.000 0.882 10 G HN 0.369 nan 8.290 nan 0.000 0.501 11 A N 1.321 124.170 122.820 0.049 0.000 2.296 11 A HA 0.517 4.837 4.320 -0.000 0.000 0.276 11 A C 1.041 178.642 177.584 0.028 0.000 1.356 11 A CA -0.249 51.804 52.037 0.027 0.000 0.825 11 A CB -0.028 18.988 19.000 0.027 0.000 1.308 11 A HN 0.715 nan 8.150 nan 0.000 0.515 12 K N -0.404 120.009 120.400 0.022 0.000 2.620 12 K HA -0.123 4.197 4.320 -0.000 0.000 0.278 12 K C 0.592 177.215 176.600 0.038 0.000 0.967 12 K CA 1.545 57.846 56.287 0.024 0.000 1.017 12 K CB 0.040 32.552 32.500 0.020 0.000 0.853 12 K HN 0.746 nan 8.250 nan 0.000 0.504 13 K N -0.047 120.376 120.400 0.040 0.000 3.860 13 K HA -0.374 3.946 4.320 -0.000 0.000 0.215 13 K C 0.014 176.659 176.600 0.075 0.000 0.729 13 K CA 2.210 58.528 56.287 0.052 0.000 0.634 13 K CB -1.078 31.450 32.500 0.045 0.000 0.774 13 K HN 0.842 nan 8.250 nan 0.000 0.793 14 R N 4.351 124.898 120.500 0.079 0.000 2.446 14 R HA 0.153 4.493 4.340 -0.000 0.000 0.325 14 R C -2.504 173.879 176.300 0.139 0.000 0.997 14 R CA -0.852 55.313 56.100 0.107 0.000 1.010 14 R CB 0.245 30.601 30.300 0.093 0.000 0.946 14 R HN 0.226 nan 8.270 nan 0.000 0.422 15 P HA 0.311 nan 4.420 nan 0.000 0.298 15 P C -1.736 175.795 177.300 0.385 0.000 1.341 15 P CA -0.868 62.368 63.100 0.226 0.000 1.032 15 P CB 1.497 33.327 31.700 0.217 0.000 1.386 16 F N 2.480 122.545 119.950 0.192 0.000 2.500 16 F HA 0.434 4.961 4.527 -0.000 0.000 0.349 16 F C -1.400 174.592 175.800 0.319 0.000 1.127 16 F CA -1.142 57.049 58.000 0.318 0.000 0.998 16 F CB 0.668 39.811 39.000 0.238 0.000 1.237 16 F HN 0.093 nan 8.300 nan 0.000 0.439 17 Y N 4.061 124.560 120.300 0.333 0.000 2.404 17 Y HA 0.310 4.860 4.550 -0.000 0.000 0.344 17 Y C 0.410 176.558 175.900 0.412 0.000 0.995 17 Y CA -0.551 57.704 58.100 0.258 0.000 1.201 17 Y CB 0.743 39.158 38.460 -0.075 0.000 1.151 17 Y HN 0.525 nan 8.280 nan 0.000 0.517 18 Q N 3.260 123.441 119.800 0.635 0.000 2.456 18 Q HA 0.371 4.711 4.340 -0.000 0.000 0.234 18 Q C -0.695 175.450 176.000 0.242 0.000 1.061 18 Q CA -0.521 55.584 55.803 0.504 0.000 0.896 18 Q CB 0.727 29.645 28.738 0.301 0.000 1.233 18 Q HN 0.682 nan 8.270 nan 0.000 0.506 19 V N 4.495 124.521 119.914 0.186 0.000 2.681 19 V HA 0.033 4.153 4.120 -0.000 0.000 0.306 19 V C -0.574 175.537 176.094 0.027 0.000 1.077 19 V CA 0.923 63.266 62.300 0.072 0.000 1.224 19 V CB 1.059 32.916 31.823 0.057 0.000 0.879 19 V HN 0.600 nan 8.190 nan 0.000 0.494 20 V N 7.731 127.628 119.914 -0.029 0.000 2.707 20 V HA 0.301 4.421 4.120 -0.000 0.000 0.271 20 V C -0.144 175.900 176.094 -0.084 0.000 1.013 20 V CA -0.450 61.797 62.300 -0.089 0.000 0.908 20 V CB 1.787 33.465 31.823 -0.241 0.000 1.051 20 V HN 0.811 nan 8.190 nan 0.000 0.476 21 V N 5.299 125.151 119.914 -0.104 0.000 3.005 21 V HA 0.341 4.461 4.120 -0.000 0.000 0.287 21 V C 0.868 176.887 176.094 -0.125 0.000 1.344 21 V CA 1.736 63.914 62.300 -0.202 0.000 1.410 21 V CB 0.749 32.302 31.823 -0.451 0.000 0.913 21 V HN 1.582 nan 8.190 nan 0.000 0.525 22 A N 3.290 126.019 122.820 -0.152 0.000 2.544 22 A HA 0.559 4.879 4.320 -0.000 0.000 0.291 22 A C -1.094 176.434 177.584 -0.093 0.000 1.055 22 A CA -0.430 51.569 52.037 -0.063 0.000 0.651 22 A CB 1.018 20.053 19.000 0.058 0.000 1.296 22 A HN 0.821 nan 8.150 nan 0.000 0.431 23 D N 0.504 120.871 120.400 -0.055 0.000 2.316 23 D HA 0.438 5.078 4.640 -0.000 0.000 0.245 23 D C 1.546 177.831 176.300 -0.024 0.000 1.171 23 D CA 0.675 54.648 54.000 -0.044 0.000 0.856 23 D CB 1.004 41.782 40.800 -0.036 0.000 1.090 23 D HN 0.767 nan 8.370 nan 0.000 0.476 24 S N 4.564 120.250 115.700 -0.024 0.000 2.470 24 S HA -0.430 4.040 4.470 -0.000 0.000 0.255 24 S C 1.871 176.466 174.600 -0.008 0.000 1.058 24 S CA 1.306 59.497 58.200 -0.015 0.000 1.310 24 S CB -0.440 62.752 63.200 -0.013 0.000 1.222 24 S HN 0.618 nan 8.310 nan 0.000 0.431 25 R N 2.671 123.166 120.500 -0.009 0.000 2.196 25 R HA -0.074 4.266 4.340 -0.000 0.000 0.259 25 R C 0.726 177.022 176.300 -0.006 0.000 1.154 25 R CA 1.571 57.667 56.100 -0.007 0.000 0.976 25 R CB -1.679 28.616 30.300 -0.009 0.000 0.888 25 R HN 0.748 nan 8.270 nan 0.000 0.453 26 N N 0.223 118.919 118.700 -0.006 0.000 2.294 26 N HA 0.117 4.857 4.740 -0.000 0.000 0.248 26 N C 0.043 175.562 175.510 0.014 0.000 1.242 26 N CA 0.064 53.113 53.050 -0.001 0.000 0.848 26 N CB 0.494 38.978 38.487 -0.006 0.000 1.084 26 N HN 0.358 nan 8.380 nan 0.000 0.457 27 A N 2.314 125.144 122.820 0.016 0.000 2.251 27 A HA 0.090 4.410 4.320 -0.000 0.000 0.277 27 A C 1.384 178.986 177.584 0.031 0.000 1.313 27 A CA 0.054 52.100 52.037 0.016 0.000 0.813 27 A CB 0.153 19.157 19.000 0.008 0.000 1.210 27 A HN 0.862 nan 8.150 nan 0.000 0.509 28 R N -0.372 120.134 120.500 0.008 0.000 2.083 28 R HA -0.120 4.220 4.340 -0.000 0.000 0.237 28 R C 0.888 177.192 176.300 0.007 0.000 1.137 28 R CA 2.478 58.569 56.100 -0.014 0.000 0.951 28 R CB -0.697 29.571 30.300 -0.054 0.000 0.851 28 R HN 0.792 nan 8.270 nan 0.000 0.434 29 N N -0.599 118.128 118.700 0.046 0.000 2.166 29 N HA 0.186 4.926 4.740 -0.000 0.000 0.213 29 N C 0.996 176.686 175.510 0.300 0.000 1.222 29 N CA 0.147 53.265 53.050 0.113 0.000 0.900 29 N CB 0.868 39.359 38.487 0.008 0.000 1.055 29 N HN 0.295 nan 8.380 nan 0.000 0.515 30 G N 1.652 110.556 108.800 0.174 0.000 2.474 30 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.157 30 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.157 30 G C 0.246 175.104 174.900 -0.070 0.000 1.720 30 G CA 0.119 45.263 45.100 0.072 0.000 0.931 30 G HN 0.131 nan 8.290 nan 0.000 0.376 31 R N -0.557 119.846 120.500 -0.162 0.000 2.457 31 R HA 0.523 4.863 4.340 -0.000 0.000 0.284 31 R C -1.456 174.712 176.300 -0.219 0.000 1.024 31 R CA -0.516 55.332 56.100 -0.421 0.000 1.025 31 R CB 0.482 30.637 30.300 -0.241 0.000 1.063 31 R HN 0.458 nan 8.270 nan 0.000 0.493 32 F N 3.030 122.964 119.950 -0.027 0.000 2.925 32 F HA 0.267 4.794 4.527 -0.000 0.000 0.347 32 F C -0.156 175.613 175.800 -0.052 0.000 1.187 32 F CA -1.188 56.783 58.000 -0.048 0.000 1.189 32 F CB -0.466 38.517 39.000 -0.028 0.000 1.479 32 F HN 0.314 nan 8.300 nan 0.000 0.645 33 I N 0.361 120.973 120.570 0.071 0.000 2.126 33 I HA -0.152 4.018 4.170 -0.000 0.000 0.200 33 I C 1.015 177.210 176.117 0.130 0.000 1.014 33 I CA 1.040 62.364 61.300 0.040 0.000 1.339 33 I CB -0.136 37.825 38.000 -0.065 0.000 1.086 33 I HN 0.760 nan 8.210 nan 0.000 0.393 34 E N 2.399 122.622 120.200 0.039 0.000 2.081 34 E HA 0.118 4.468 4.350 -0.000 0.000 0.281 34 E C 0.013 176.651 176.600 0.063 0.000 0.986 34 E CA -0.712 55.757 56.400 0.115 0.000 0.796 34 E CB 0.708 30.560 29.700 0.253 0.000 1.085 34 E HN 0.138 nan 8.360 nan 0.000 0.398 35 R N 3.911 124.464 120.500 0.089 0.000 2.594 35 R HA 0.116 4.456 4.340 -0.000 0.000 0.272 35 R C -0.559 175.788 176.300 0.078 0.000 1.074 35 R CA 0.119 56.235 56.100 0.026 0.000 1.105 35 R CB 1.386 31.670 30.300 -0.027 0.000 1.008 35 R HN 0.524 nan 8.270 nan 0.000 0.472 36 V N 1.929 121.891 119.914 0.079 0.000 3.392 36 V HA 0.334 4.454 4.120 -0.000 0.000 0.294 36 V C 0.001 176.172 176.094 0.128 0.000 1.561 36 V CA 0.730 63.100 62.300 0.117 0.000 1.056 36 V CB 0.549 32.447 31.823 0.125 0.000 0.882 36 V HN 1.023 nan 8.190 nan 0.000 0.440 37 G N 0.148 109.033 108.800 0.143 0.000 2.384 37 G HA2 0.351 4.311 3.960 -0.000 0.000 0.300 37 G HA3 0.351 4.311 3.960 -0.000 0.000 0.300 37 G C -1.048 174.015 174.900 0.271 0.000 1.582 37 G CA -0.231 44.992 45.100 0.205 0.000 0.875 37 G HN 0.353 nan 8.290 nan 0.000 0.628 38 F N -0.372 119.692 119.950 0.189 0.000 2.364 38 F HA 0.936 5.463 4.527 -0.000 0.000 0.316 38 F C -0.391 175.548 175.800 0.232 0.000 1.133 38 F CA -1.571 56.620 58.000 0.318 0.000 1.051 38 F CB 1.472 40.750 39.000 0.463 0.000 1.342 38 F HN 0.577 nan 8.300 nan 0.000 0.507 39 F N 1.601 121.325 119.950 -0.378 0.000 3.572 39 F HA 0.208 4.735 4.527 0.000 0.000 0.375 39 F C -1.684 173.752 175.800 -0.607 0.000 1.152 39 F CA -0.639 57.016 58.000 -0.574 0.000 1.445 39 F CB 0.467 39.292 39.000 -0.291 0.000 1.917 39 F HN 0.757 nan 8.300 nan 0.000 0.797 40 N N 7.317 125.621 118.700 -0.661 0.000 2.462 40 N HA 0.388 5.128 4.740 -0.000 0.000 0.242 40 N C -2.519 172.791 175.510 -0.333 0.000 1.010 40 N CA -1.880 50.914 53.050 -0.426 0.000 0.939 40 N CB 1.241 39.518 38.487 -0.349 0.000 1.127 40 N HN 0.131 nan 8.380 nan 0.000 0.509 41 P HA 0.169 nan 4.420 nan 0.000 0.244 41 P C -0.325 176.982 177.300 0.013 0.000 1.769 41 P CA 0.144 63.274 63.100 0.049 0.000 1.102 41 P CB 0.141 31.951 31.700 0.183 0.000 1.937 42 I N -0.447 120.095 120.570 -0.046 0.000 3.967 42 I HA 0.011 4.181 4.170 -0.000 0.000 0.400 42 I C 0.343 176.447 176.117 -0.021 0.000 0.945 42 I CA -0.286 61.012 61.300 -0.003 0.000 1.194 42 I CB -0.574 37.457 38.000 0.052 0.000 2.989 42 I HN 0.048 nan 8.210 nan 0.000 0.874 43 A N 1.675 124.454 122.820 -0.068 0.000 2.488 43 A HA -0.021 4.299 4.320 -0.000 0.000 0.285 43 A C 0.958 178.526 177.584 -0.026 0.000 1.059 43 A CA 0.984 52.989 52.037 -0.054 0.000 0.977 43 A CB -0.622 18.318 19.000 -0.100 0.000 0.908 43 A HN 0.328 nan 8.150 nan 0.000 0.514 44 S N 3.139 118.838 115.700 -0.003 0.000 4.117 44 S HA 0.211 4.681 4.470 -0.000 0.000 0.191 44 S C 0.807 175.406 174.600 -0.001 0.000 1.308 44 S CA 0.510 58.712 58.200 0.003 0.000 0.906 44 S CB -0.731 62.478 63.200 0.016 0.000 1.565 44 S HN 0.839 nan 8.310 nan 0.000 0.439 45 E N -0.449 119.745 120.200 -0.010 0.000 3.426 45 E HA -0.324 4.026 4.350 -0.000 0.000 0.291 45 E C 0.736 177.332 176.600 -0.007 0.000 0.898 45 E CA 1.433 57.827 56.400 -0.010 0.000 0.970 45 E CB -1.228 28.469 29.700 -0.005 0.000 1.489 45 E HN 0.849 nan 8.360 nan 0.000 0.461 46 K N 0.727 121.124 120.400 -0.005 0.000 2.894 46 K HA 0.290 4.610 4.320 -0.000 0.000 0.325 46 K C 1.050 177.650 176.600 0.000 0.000 0.984 46 K CA -0.473 55.815 56.287 0.002 0.000 1.266 46 K CB 0.401 32.907 32.500 0.010 0.000 1.423 46 K HN -0.070 nan 8.250 nan 0.000 0.614 47 E N 0.723 120.929 120.200 0.009 0.000 2.013 47 E HA -0.062 4.288 4.350 -0.000 0.000 0.196 47 E C 0.154 176.764 176.600 0.017 0.000 0.964 47 E CA 0.556 56.963 56.400 0.012 0.000 0.854 47 E CB 0.020 29.730 29.700 0.016 0.000 0.816 47 E HN 0.488 nan 8.360 nan 0.000 0.489 48 E N -0.810 119.418 120.200 0.046 0.000 2.313 48 E HA 0.204 4.554 4.350 -0.000 0.000 0.272 48 E C 0.089 176.724 176.600 0.058 0.000 1.038 48 E CA -0.092 56.358 56.400 0.084 0.000 0.863 48 E CB 1.435 31.250 29.700 0.192 0.000 1.060 48 E HN 0.318 nan 8.360 nan 0.000 0.402 49 G N 1.840 110.614 108.800 -0.044 0.000 2.759 49 G HA2 0.109 4.069 3.960 -0.000 0.000 0.197 49 G HA3 0.109 4.069 3.960 -0.000 0.000 0.197 49 G C -0.336 174.240 174.900 -0.541 0.000 1.067 49 G CA 0.143 45.103 45.100 -0.233 0.000 0.742 49 G HN 0.515 nan 8.290 nan 0.000 0.651 50 T N 0.112 114.331 114.554 -0.559 0.000 3.767 50 T HA 0.364 4.714 4.350 -0.000 0.000 0.360 50 T C -1.187 173.186 174.700 -0.545 0.000 1.181 50 T CA -0.765 60.783 62.100 -0.921 0.000 1.110 50 T CB 2.501 70.911 68.868 -0.763 0.000 1.201 50 T HN 0.312 nan 8.240 nan 0.000 0.474 51 R N 2.826 122.951 120.500 -0.625 0.000 2.349 51 R HA 0.669 5.009 4.340 -0.000 0.000 0.299 51 R C -1.491 174.784 176.300 -0.041 0.000 1.027 51 R CA -0.703 55.370 56.100 -0.044 0.000 0.958 51 R CB 0.417 30.939 30.300 0.371 0.000 1.047 51 R HN 0.483 nan 8.270 nan 0.000 0.468 52 L N 4.403 125.636 121.223 0.017 0.000 2.457 52 L HA 0.144 4.484 4.340 -0.000 0.000 0.259 52 L C -0.882 176.025 176.870 0.062 0.000 1.377 52 L CA -0.573 54.292 54.840 0.040 0.000 0.887 52 L CB 1.175 43.247 42.059 0.021 0.000 1.085 52 L HN 0.650 nan 8.230 nan 0.000 0.509 53 D N 1.378 121.829 120.400 0.085 0.000 2.536 53 D HA -0.105 4.535 4.640 -0.000 0.000 0.260 53 D C 1.078 177.432 176.300 0.090 0.000 1.270 53 D CA 0.724 54.776 54.000 0.087 0.000 0.934 53 D CB 0.773 41.634 40.800 0.102 0.000 1.129 53 D HN 0.440 nan 8.370 nan 0.000 0.533 54 L N 3.353 124.619 121.223 0.072 0.000 1.976 54 L HA -0.200 4.140 4.340 -0.000 0.000 0.209 54 L C 1.719 178.642 176.870 0.089 0.000 1.071 54 L CA 1.400 56.284 54.840 0.073 0.000 0.746 54 L CB -0.324 41.766 42.059 0.052 0.000 0.890 54 L HN 0.474 nan 8.230 nan 0.000 0.432 55 D N -0.565 119.878 120.400 0.073 0.000 2.653 55 D HA -0.289 4.351 4.640 -0.000 0.000 0.199 55 D C 2.230 178.591 176.300 0.102 0.000 1.042 55 D CA 1.689 55.729 54.000 0.067 0.000 0.876 55 D CB -0.038 40.790 40.800 0.046 0.000 1.010 55 D HN 0.048 nan 8.370 nan 0.000 0.473 56 R N -0.023 120.554 120.500 0.129 0.000 2.109 56 R HA -0.087 4.253 4.340 -0.000 0.000 0.227 56 R C 2.458 178.953 176.300 0.326 0.000 1.132 56 R CA 0.482 56.712 56.100 0.217 0.000 0.907 56 R CB -1.358 29.093 30.300 0.251 0.000 0.825 56 R HN 0.346 nan 8.270 nan 0.000 0.432 57 I N 0.781 121.529 120.570 0.297 0.000 2.237 57 I HA -0.401 3.769 4.170 -0.000 0.000 0.245 57 I C 2.157 178.403 176.117 0.215 0.000 1.013 57 I CA 2.164 63.616 61.300 0.254 0.000 1.298 57 I CB -1.120 36.970 38.000 0.150 0.000 0.995 57 I HN 0.227 nan 8.210 nan 0.000 0.422 58 A N -0.218 122.697 122.820 0.159 0.000 1.823 58 A HA -0.259 4.061 4.320 -0.000 0.000 0.214 58 A C 2.145 179.787 177.584 0.096 0.000 1.225 58 A CA 1.856 53.959 52.037 0.110 0.000 0.604 58 A CB -1.295 17.756 19.000 0.084 0.000 0.878 58 A HN 0.635 nan 8.150 nan 0.000 0.450 59 H N -1.536 117.532 119.070 -0.004 0.000 2.322 59 H HA -0.327 4.229 4.556 0.000 0.000 0.282 59 H C 1.736 177.013 175.328 -0.084 0.000 1.130 59 H CA 2.739 58.724 56.048 -0.104 0.000 1.160 59 H CB -1.030 28.591 29.762 -0.235 0.000 1.352 59 H HN 0.645 nan 8.280 nan 0.000 0.469 60 W N -0.284 120.744 121.300 -0.453 0.000 2.364 60 W HA -0.091 4.569 4.660 -0.000 0.000 0.281 60 W C 2.344 178.711 176.519 -0.253 0.000 1.219 60 W CA 1.535 58.592 57.345 -0.479 0.000 1.220 60 W CB 0.128 29.478 29.460 -0.184 0.000 1.127 60 W HN 0.188 nan 8.180 nan 0.000 0.556 61 V N -1.571 118.379 119.914 0.061 0.000 3.660 61 V HA 0.243 4.363 4.120 -0.000 0.000 0.276 61 V C 1.800 177.897 176.094 0.005 0.000 1.317 61 V CA 1.054 63.381 62.300 0.045 0.000 1.097 61 V CB -0.579 31.276 31.823 0.054 0.000 0.863 61 V HN 0.177 nan 8.190 nan 0.000 0.438 62 G N -0.793 107.988 108.800 -0.031 0.000 3.262 62 G HA2 0.088 4.048 3.960 -0.000 0.000 0.228 62 G HA3 0.088 4.048 3.960 -0.000 0.000 0.228 62 G C 1.135 175.992 174.900 -0.071 0.000 1.197 62 G CA 0.133 45.217 45.100 -0.027 0.000 0.819 62 G HN 0.357 nan 8.290 nan 0.000 0.531 63 Q N -1.374 118.365 119.800 -0.101 0.000 2.527 63 Q HA 0.225 4.565 4.340 -0.000 0.000 0.252 63 Q C 1.597 177.608 176.000 0.019 0.000 0.827 63 Q CA 1.134 56.889 55.803 -0.081 0.000 0.979 63 Q CB 1.353 29.959 28.738 -0.220 0.000 1.248 63 Q HN 0.469 nan 8.270 nan 0.000 0.578 64 G N 0.098 108.927 108.800 0.049 0.000 3.254 64 G HA2 0.010 3.970 3.960 -0.000 0.000 0.219 64 G HA3 0.010 3.970 3.960 -0.000 0.000 0.219 64 G C 0.383 175.320 174.900 0.060 0.000 0.964 64 G CA 0.041 45.172 45.100 0.052 0.000 0.823 64 G HN 0.455 nan 8.290 nan 0.000 0.579 65 A N 0.450 123.326 122.820 0.094 0.000 2.482 65 A HA 0.620 4.940 4.320 -0.000 0.000 0.249 65 A C 1.073 178.674 177.584 0.028 0.000 1.114 65 A CA 1.711 53.779 52.037 0.052 0.000 0.797 65 A CB 0.009 19.034 19.000 0.041 0.000 1.067 65 A HN 0.724 nan 8.150 nan 0.000 0.514 66 T N -1.049 113.506 114.554 0.002 0.000 2.850 66 T HA 0.654 5.004 4.350 -0.000 0.000 0.269 66 T C -0.337 174.360 174.700 -0.005 0.000 1.075 66 T CA 0.312 62.412 62.100 0.001 0.000 0.987 66 T CB 0.577 69.442 68.868 -0.006 0.000 1.889 66 T HN 1.256 nan 8.240 nan 0.000 0.584 67 I N 0.874 121.438 120.570 -0.010 0.000 2.651 67 I HA 0.256 4.426 4.170 -0.000 0.000 0.259 67 I C -0.343 175.762 176.117 -0.020 0.000 1.453 67 I CA -0.140 61.151 61.300 -0.014 0.000 1.278 67 I CB 0.699 38.698 38.000 -0.001 0.000 1.641 67 I HN 0.616 nan 8.210 nan 0.000 0.415 68 S N 4.482 120.165 115.700 -0.028 0.000 2.549 68 S HA -0.016 4.454 4.470 -0.000 0.000 0.278 68 S C 1.139 175.717 174.600 -0.036 0.000 1.344 68 S CA 0.851 59.032 58.200 -0.032 0.000 1.025 68 S CB 0.492 63.669 63.200 -0.038 0.000 0.851 68 S HN 0.742 nan 8.310 nan 0.000 0.530 69 D N 2.207 122.587 120.400 -0.034 0.000 2.108 69 D HA -0.184 4.456 4.640 -0.000 0.000 0.190 69 D C 2.023 178.295 176.300 -0.046 0.000 0.995 69 D CA 1.886 55.865 54.000 -0.034 0.000 0.834 69 D CB -0.269 40.513 40.800 -0.030 0.000 0.967 69 D HN 0.665 nan 8.370 nan 0.000 0.446 70 R N 1.266 121.727 120.500 -0.066 0.000 2.083 70 R HA -0.146 4.194 4.340 -0.000 0.000 0.237 70 R C 2.416 178.649 176.300 -0.113 0.000 1.137 70 R CA 2.015 58.056 56.100 -0.098 0.000 0.951 70 R CB -0.991 29.224 30.300 -0.141 0.000 0.851 70 R HN 0.213 nan 8.270 nan 0.000 0.434 71 V N -1.024 118.822 119.914 -0.113 0.000 2.527 71 V HA -0.151 3.969 4.120 -0.000 0.000 0.255 71 V C 1.924 177.984 176.094 -0.056 0.000 1.081 71 V CA 2.130 64.365 62.300 -0.107 0.000 1.092 71 V CB -1.005 30.772 31.823 -0.077 0.000 0.673 71 V HN 0.433 nan 8.190 nan 0.000 0.470 72 A N -0.307 122.488 122.820 -0.041 0.000 2.169 72 A HA 0.668 4.988 4.320 -0.000 0.000 0.210 72 A C 2.245 179.820 177.584 -0.015 0.000 1.168 72 A CA 0.813 52.839 52.037 -0.018 0.000 0.813 72 A CB -0.452 18.540 19.000 -0.013 0.000 0.861 72 A HN 1.037 nan 8.150 nan 0.000 0.481 73 A N -0.381 122.422 122.820 -0.027 0.000 2.248 73 A HA 0.257 4.577 4.320 -0.000 0.000 0.210 73 A C 1.404 178.990 177.584 0.002 0.000 1.174 73 A CA 0.881 52.907 52.037 -0.019 0.000 0.750 73 A CB -0.510 18.470 19.000 -0.033 0.000 0.780 73 A HN 0.464 nan 8.150 nan 0.000 0.478 74 L N -1.909 119.322 121.223 0.014 0.000 2.966 74 L HA 0.353 4.693 4.340 -0.000 0.000 0.262 74 L C 1.524 178.417 176.870 0.039 0.000 1.165 74 L CA -0.023 54.857 54.840 0.067 0.000 0.978 74 L CB 0.228 42.385 42.059 0.163 0.000 1.337 74 L HN 0.250 nan 8.230 nan 0.000 0.563 75 I N -0.209 120.372 120.570 0.018 0.000 3.035 75 I HA -0.010 4.160 4.170 -0.000 0.000 0.271 75 I C 1.914 178.036 176.117 0.008 0.000 1.190 75 I CA 0.602 61.911 61.300 0.014 0.000 1.472 75 I CB 0.292 38.300 38.000 0.014 0.000 1.116 75 I HN 0.141 nan 8.210 nan 0.000 0.443 76 K N 0.657 121.060 120.400 0.004 0.000 2.367 76 K HA 0.117 4.437 4.320 -0.000 0.000 0.194 76 K C 1.074 177.671 176.600 -0.005 0.000 1.027 76 K CA 0.347 56.634 56.287 -0.000 0.000 1.075 76 K CB 0.210 32.709 32.500 -0.001 0.000 0.845 76 K HN 0.260 nan 8.250 nan 0.000 0.529 77 E N 0.825 121.023 120.200 -0.004 0.000 2.438 77 E HA 0.005 4.355 4.350 -0.000 0.000 0.192 77 E C -0.529 176.057 176.600 -0.024 0.000 1.110 77 E CA 0.115 56.506 56.400 -0.015 0.000 0.893 77 E CB 0.393 30.085 29.700 -0.013 0.000 0.990 77 E HN -0.194 nan 8.360 nan 0.000 0.490 78 V N 3.373 123.279 119.914 -0.014 0.000 2.357 78 V HA 0.035 4.155 4.120 -0.000 0.000 0.281 78 V C -0.202 175.889 176.094 -0.006 0.000 1.015 78 V CA -0.887 61.404 62.300 -0.014 0.000 0.827 78 V CB 1.171 32.989 31.823 -0.010 0.000 1.018 78 V HN 0.237 nan 8.190 nan 0.000 0.432 79 N N 5.689 124.384 118.700 -0.008 0.000 3.117 79 N HA -0.047 4.693 4.740 -0.000 0.000 0.323 79 N C 0.939 176.448 175.510 -0.000 0.000 1.245 79 N CA -0.121 52.927 53.050 -0.004 0.000 1.191 79 N CB 0.032 38.515 38.487 -0.006 0.000 1.451 79 N HN 0.671 nan 8.380 nan 0.000 0.555 80 K N 1.083 121.485 120.400 0.003 0.000 2.006 80 K HA -0.108 4.212 4.320 -0.000 0.000 0.233 80 K C 0.809 177.414 176.600 0.008 0.000 0.974 80 K CA 1.830 58.121 56.287 0.008 0.000 1.058 80 K CB -0.172 32.335 32.500 0.012 0.000 0.697 80 K HN 0.496 nan 8.250 nan 0.000 0.518 81 A N 0.000 122.825 122.820 0.009 0.000 0.000 81 A HA 0.000 4.320 4.320 -0.000 0.000 0.000 81 A CA 0.000 nan 52.037 nan 0.000 0.000 81 A CB 0.000 19.000 19.000 -0.000 0.000 0.000 81 A HN 0.000 nan 8.150 nan 0.000 0.000