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 3pyu_1_P DATA FIRST_RESID 1 DATA SEQUENCE MVKIRLARFG SKHNPHYRIV VTDARRKRDG KYIEKIGYYD PRKTTPDWLK DATA SEQUENCE VDVERARYWL SVGAQPTDTA RRLLRQAGVF RQE 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 0.000 176.294 176.300 -0.009 0.000 1.140 1 M CA 0.000 55.300 55.300 0.001 0.000 0.988 1 M CB 0.000 32.603 32.600 0.005 0.000 1.302 2 V N 1.836 121.741 119.914 -0.015 0.000 2.999 2 V HA 0.474 4.594 4.120 0.000 0.000 0.307 2 V C -0.314 175.753 176.094 -0.046 0.000 1.084 2 V CA 0.457 62.728 62.300 -0.047 0.000 1.155 2 V CB 0.677 32.461 31.823 -0.065 0.000 0.975 2 V HN 0.880 nan 8.190 nan 0.000 0.490 3 K N 4.678 125.033 120.400 -0.075 0.000 2.466 3 K HA 0.625 4.945 4.320 0.000 0.000 0.260 3 K C -1.460 175.092 176.600 -0.081 0.000 1.011 3 K CA -0.815 55.441 56.287 -0.052 0.000 0.871 3 K CB 2.320 34.804 32.500 -0.026 0.000 1.404 3 K HN 0.696 nan 8.250 nan 0.000 0.450 4 I N 3.129 123.674 120.570 -0.041 0.000 2.476 4 I HA 0.365 4.535 4.170 0.000 0.000 0.281 4 I C -0.258 175.849 176.117 -0.017 0.000 1.040 4 I CA -0.641 60.633 61.300 -0.042 0.000 1.094 4 I CB 1.464 39.461 38.000 -0.005 0.000 1.219 4 I HN 0.541 nan 8.210 nan 0.000 0.450 5 R N 4.444 124.934 120.500 -0.018 0.000 2.766 5 R HA 0.637 4.977 4.340 0.000 0.000 0.270 5 R C -2.002 174.313 176.300 0.025 0.000 1.035 5 R CA -1.006 55.096 56.100 0.002 0.000 0.911 5 R CB 1.409 31.719 30.300 0.017 0.000 1.243 5 R HN 0.202 nan 8.270 nan 0.000 0.460 6 L N 1.311 122.563 121.223 0.048 0.000 2.319 6 L HA 0.448 4.788 4.340 0.000 0.000 0.280 6 L C 0.010 177.015 176.870 0.225 0.000 1.099 6 L CA 0.162 55.086 54.840 0.140 0.000 0.828 6 L CB 1.336 43.483 42.059 0.147 0.000 1.150 6 L HN 0.823 nan 8.230 nan 0.000 0.442 7 A N 5.011 127.985 122.820 0.257 0.000 2.394 7 A HA 0.479 4.799 4.320 0.000 0.000 0.333 7 A C 0.442 178.249 177.584 0.371 0.000 1.397 7 A CA -0.686 51.536 52.037 0.308 0.000 0.884 7 A CB -0.031 19.221 19.000 0.419 0.000 1.147 7 A HN 0.717 nan 8.150 nan 0.000 0.505 8 R N 0.904 121.467 120.500 0.105 0.000 2.802 8 R HA 0.337 4.677 4.340 0.000 0.000 0.264 8 R C -1.083 175.313 176.300 0.159 0.000 0.996 8 R CA 1.332 57.352 56.100 -0.135 0.000 1.123 8 R CB 0.195 30.318 30.300 -0.295 0.000 0.996 8 R HN 0.610 nan 8.270 nan 0.000 0.444 9 F N -1.133 118.742 119.950 -0.126 0.000 2.858 9 F HA 0.351 4.879 4.527 0.000 0.000 0.319 9 F C 0.069 175.866 175.800 -0.006 0.000 1.166 9 F CA 0.142 58.125 58.000 -0.029 0.000 0.899 9 F CB 1.505 40.522 39.000 0.028 0.000 1.332 9 F HN 0.805 nan 8.300 nan 0.000 0.461 10 G N 1.951 110.860 108.800 0.181 0.000 2.880 10 G HA2 -0.063 3.897 3.960 0.000 0.000 0.686 10 G HA3 -0.063 3.897 3.960 0.000 0.000 0.686 10 G C -0.167 174.780 174.900 0.078 0.000 1.505 10 G CA -0.434 44.730 45.100 0.107 0.000 1.057 10 G HN 0.898 nan 8.290 nan 0.000 0.599 11 S N 0.752 116.487 115.700 0.059 0.000 3.160 11 S HA -0.007 4.464 4.470 0.000 0.000 0.262 11 S C 1.164 175.781 174.600 0.029 0.000 1.508 11 S CA 0.833 59.055 58.200 0.037 0.000 1.071 11 S CB 0.193 63.423 63.200 0.050 0.000 0.842 11 S HN 0.925 nan 8.310 nan 0.000 0.507 12 K N 0.345 120.748 120.400 0.005 0.000 2.401 12 K HA -0.019 4.301 4.320 0.000 0.000 0.278 12 K C 0.137 176.765 176.600 0.046 0.000 1.018 12 K CA -0.001 56.252 56.287 -0.056 0.000 0.981 12 K CB -0.022 32.422 32.500 -0.093 0.000 0.933 12 K HN 0.682 nan 8.250 nan 0.000 0.477 13 H N 0.325 119.424 119.070 0.047 0.000 3.898 13 H HA -0.212 4.344 4.556 0.000 0.000 0.171 13 H C -0.450 174.923 175.328 0.075 0.000 0.920 13 H CA 1.392 57.474 56.048 0.056 0.000 1.238 13 H CB -1.031 28.758 29.762 0.044 0.000 0.997 13 H HN 0.693 nan 8.280 nan 0.000 0.380 14 N N 1.637 120.453 118.700 0.193 0.000 2.990 14 N HA 0.216 4.957 4.740 0.000 0.000 0.288 14 N C -2.737 172.908 175.510 0.225 0.000 1.624 14 N CA -1.805 51.365 53.050 0.201 0.000 0.961 14 N CB 0.741 39.356 38.487 0.213 0.000 1.259 14 N HN 0.073 nan 8.380 nan 0.000 0.489 15 P HA 0.112 nan 4.420 nan 0.000 0.272 15 P C -0.820 176.608 177.300 0.215 0.000 1.248 15 P CA 0.488 63.675 63.100 0.146 0.000 0.799 15 P CB 0.384 32.282 31.700 0.329 0.000 0.997 16 H N -2.101 117.055 119.070 0.144 0.000 5.344 16 H HA 0.157 4.713 4.556 0.000 0.000 0.763 16 H C -0.615 174.882 175.328 0.281 0.000 1.853 16 H CA -0.285 55.941 56.048 0.297 0.000 1.447 16 H CB -0.928 28.953 29.762 0.197 0.000 3.938 16 H HN 0.227 nan 8.280 nan 0.000 0.697 17 Y N 0.218 120.740 120.300 0.370 0.000 2.142 17 Y HA 0.156 4.706 4.550 0.000 0.000 0.367 17 Y C 1.678 177.708 175.900 0.218 0.000 1.278 17 Y CA 0.101 58.359 58.100 0.264 0.000 1.724 17 Y CB 0.503 39.017 38.460 0.091 0.000 1.476 17 Y HN 0.389 nan 8.280 nan 0.000 0.685 18 R N -0.206 120.458 120.500 0.274 0.000 2.519 18 R HA 0.274 4.615 4.340 0.000 0.000 0.375 18 R C -0.943 175.382 176.300 0.041 0.000 0.926 18 R CA -0.186 55.971 56.100 0.095 0.000 1.166 18 R CB 0.275 30.488 30.300 -0.144 0.000 1.626 18 R HN 0.720 nan 8.270 nan 0.000 0.529 19 I N 1.978 122.586 120.570 0.064 0.000 4.677 19 I HA -0.309 3.861 4.170 0.000 0.000 0.126 19 I C -0.688 175.385 176.117 -0.072 0.000 1.143 19 I CA 0.808 62.107 61.300 -0.002 0.000 2.672 19 I CB -0.395 37.607 38.000 0.003 0.000 1.811 19 I HN -0.055 nan 8.210 nan 0.000 0.328 20 V N 7.360 127.215 119.914 -0.098 0.000 3.147 20 V HA 0.753 4.873 4.120 0.000 0.000 0.306 20 V C -0.760 175.222 176.094 -0.186 0.000 1.209 20 V CA -0.259 61.908 62.300 -0.222 0.000 1.023 20 V CB 2.637 34.234 31.823 -0.378 0.000 1.059 20 V HN 0.435 nan 8.190 nan 0.000 0.435 21 V N 2.430 122.173 119.914 -0.284 0.000 2.318 21 V HA 0.839 4.959 4.120 0.000 0.000 0.271 21 V C 0.142 176.085 176.094 -0.251 0.000 1.030 21 V CA 0.487 62.572 62.300 -0.357 0.000 0.844 21 V CB 0.040 31.380 31.823 -0.806 0.000 1.015 21 V HN 1.172 nan 8.190 nan 0.000 0.460 22 T N 0.691 115.168 114.554 -0.128 0.000 2.875 22 T HA 0.470 4.820 4.350 0.000 0.000 0.280 22 T C -0.398 174.258 174.700 -0.074 0.000 1.018 22 T CA -0.597 61.479 62.100 -0.040 0.000 0.997 22 T CB 1.993 70.886 68.868 0.041 0.000 1.227 22 T HN 0.769 nan 8.240 nan 0.000 0.572 23 D N -0.432 119.946 120.400 -0.036 0.000 2.255 23 D HA 0.334 4.974 4.640 0.000 0.000 0.249 23 D C 1.536 177.828 176.300 -0.014 0.000 1.078 23 D CA -0.112 53.870 54.000 -0.030 0.000 0.896 23 D CB 1.742 42.531 40.800 -0.018 0.000 1.194 23 D HN 0.696 nan 8.370 nan 0.000 0.429 24 A N 5.143 127.955 122.820 -0.013 0.000 1.971 24 A HA -0.277 4.043 4.320 0.000 0.000 0.222 24 A C 2.131 179.715 177.584 0.001 0.000 1.182 24 A CA 1.592 53.626 52.037 -0.005 0.000 0.649 24 A CB -0.267 18.731 19.000 -0.003 0.000 0.818 24 A HN 0.744 nan 8.150 nan 0.000 0.458 25 R N -1.335 119.165 120.500 -0.000 0.000 2.055 25 R HA 0.026 4.366 4.340 0.000 0.000 0.228 25 R C 0.434 176.735 176.300 0.002 0.000 1.143 25 R CA 0.253 56.354 56.100 0.001 0.000 0.945 25 R CB -0.279 30.021 30.300 -0.001 0.000 0.841 25 R HN 0.280 nan 8.270 nan 0.000 0.429 26 R N 3.263 123.765 120.500 0.003 0.000 2.531 26 R HA -0.132 4.208 4.340 0.000 0.000 0.269 26 R C 0.246 176.551 176.300 0.008 0.000 0.898 26 R CA 0.832 56.935 56.100 0.005 0.000 1.111 26 R CB -0.036 30.274 30.300 0.016 0.000 0.865 26 R HN 0.359 nan 8.270 nan 0.000 0.427 27 K N 2.902 123.301 120.400 -0.001 0.000 2.188 27 K HA -0.032 4.288 4.320 0.000 0.000 0.246 27 K C 0.969 177.576 176.600 0.010 0.000 1.026 27 K CA -0.198 56.087 56.287 -0.003 0.000 0.871 27 K CB 0.704 33.193 32.500 -0.018 0.000 1.042 27 K HN 0.480 nan 8.250 nan 0.000 0.509 28 R N 0.340 120.845 120.500 0.009 0.000 2.092 28 R HA -0.133 4.207 4.340 0.000 0.000 0.226 28 R C 0.557 176.879 176.300 0.037 0.000 1.140 28 R CA 2.168 58.285 56.100 0.029 0.000 0.910 28 R CB -0.333 29.977 30.300 0.016 0.000 0.822 28 R HN 0.706 nan 8.270 nan 0.000 0.433 29 D N 0.653 121.036 120.400 -0.029 0.000 2.644 29 D HA 0.073 4.713 4.640 0.000 0.000 0.252 29 D C 0.229 176.478 176.300 -0.084 0.000 1.254 29 D CA 0.485 54.425 54.000 -0.099 0.000 0.884 29 D CB -0.212 40.456 40.800 -0.220 0.000 1.034 29 D HN 0.392 nan 8.370 nan 0.000 0.473 30 G N -0.121 108.667 108.800 -0.020 0.000 2.532 30 G HA2 0.210 4.170 3.960 0.000 0.000 0.291 30 G HA3 0.210 4.170 3.960 0.000 0.000 0.291 30 G C 0.034 174.856 174.900 -0.131 0.000 1.349 30 G CA -0.671 44.396 45.100 -0.055 0.000 1.038 30 G HN 0.094 nan 8.290 nan 0.000 0.518 31 K N -0.814 119.494 120.400 -0.154 0.000 2.202 31 K HA 0.434 4.755 4.320 0.000 0.000 0.264 31 K C -0.982 175.524 176.600 -0.157 0.000 1.010 31 K CA -0.384 55.741 56.287 -0.270 0.000 0.940 31 K CB 0.551 32.958 32.500 -0.154 0.000 0.983 31 K HN 0.641 nan 8.250 nan 0.000 0.475 32 Y N -0.089 120.219 120.300 0.014 0.000 2.638 32 Y HA 0.312 4.862 4.550 0.000 0.000 0.335 32 Y C 0.561 176.444 175.900 -0.028 0.000 1.155 32 Y CA -1.484 56.608 58.100 -0.015 0.000 1.046 32 Y CB 0.512 38.970 38.460 -0.003 0.000 1.303 32 Y HN 0.230 nan 8.280 nan 0.000 0.460 33 I N 0.429 121.115 120.570 0.192 0.000 2.394 33 I HA 0.005 4.175 4.170 0.000 0.000 0.251 33 I C 0.539 176.736 176.117 0.132 0.000 1.136 33 I CA 1.613 62.955 61.300 0.071 0.000 1.425 33 I CB -0.785 37.108 38.000 -0.178 0.000 1.079 33 I HN 0.883 nan 8.210 nan 0.000 0.425 34 E N 0.237 120.457 120.200 0.035 0.000 2.389 34 E HA 0.165 4.515 4.350 0.000 0.000 0.281 34 E C -1.235 175.170 176.600 -0.326 0.000 1.111 34 E CA -0.653 55.739 56.400 -0.012 0.000 0.869 34 E CB 1.695 31.494 29.700 0.165 0.000 1.259 34 E HN -0.004 nan 8.360 nan 0.000 0.434 35 K N 3.243 123.495 120.400 -0.246 0.000 2.211 35 K HA 0.401 4.721 4.320 0.000 0.000 0.275 35 K C 0.366 176.915 176.600 -0.085 0.000 1.024 35 K CA -0.364 55.756 56.287 -0.278 0.000 0.887 35 K CB 0.512 32.900 32.500 -0.188 0.000 1.084 35 K HN 0.480 nan 8.250 nan 0.000 0.463 36 I N 0.788 121.314 120.570 -0.073 0.000 3.569 36 I HA 0.467 4.637 4.170 0.000 0.000 0.334 36 I C 0.032 176.130 176.117 -0.031 0.000 1.570 36 I CA -0.607 60.688 61.300 -0.007 0.000 1.082 36 I CB 0.689 38.718 38.000 0.049 0.000 1.323 36 I HN 0.709 nan 8.210 nan 0.000 0.489 37 G N 1.514 110.298 108.800 -0.026 0.000 2.742 37 G HA2 -0.122 3.839 3.960 0.000 0.000 0.686 37 G HA3 -0.122 3.839 3.960 0.000 0.000 0.686 37 G C -0.525 174.368 174.900 -0.011 0.000 1.220 37 G CA -0.538 44.533 45.100 -0.048 0.000 0.783 37 G HN 0.531 nan 8.290 nan 0.000 0.646 38 Y N 0.098 120.412 120.300 0.023 0.000 2.296 38 Y HA 0.804 5.354 4.550 0.000 0.000 0.396 38 Y C 0.590 176.613 175.900 0.204 0.000 1.347 38 Y CA -0.281 57.875 58.100 0.093 0.000 1.875 38 Y CB 0.430 38.942 38.460 0.086 0.000 1.685 38 Y HN 1.324 nan 8.280 nan 0.000 0.642 39 Y N -1.125 119.342 120.300 0.279 0.000 2.687 39 Y HA 0.325 4.875 4.550 0.000 0.000 0.338 39 Y C -2.394 173.676 175.900 0.283 0.000 1.189 39 Y CA -1.321 56.887 58.100 0.180 0.000 1.097 39 Y CB 1.851 40.380 38.460 0.116 0.000 1.342 39 Y HN 0.808 nan 8.280 nan 0.000 0.461 40 D N 4.923 125.096 120.400 -0.377 0.000 2.890 40 D HA 0.334 4.974 4.640 0.000 0.000 0.233 40 D C -2.391 173.671 176.300 -0.398 0.000 1.306 40 D CA -1.993 51.918 54.000 -0.148 0.000 0.929 40 D CB 3.160 43.926 40.800 -0.056 0.000 1.512 40 D HN 0.345 nan 8.370 nan 0.000 0.568 41 P HA 0.005 nan 4.420 nan 0.000 0.222 41 P C 0.874 178.154 177.300 -0.033 0.000 1.153 41 P CA 0.596 63.767 63.100 0.119 0.000 0.798 41 P CB 0.769 32.628 31.700 0.264 0.000 0.796 42 R N -0.251 120.219 120.500 -0.051 0.000 2.237 42 R HA 0.143 4.483 4.340 0.000 0.000 0.195 42 R C 0.516 176.724 176.300 -0.153 0.000 0.956 42 R CA 0.000 56.050 56.100 -0.084 0.000 1.029 42 R CB -0.167 30.113 30.300 -0.034 0.000 0.972 42 R HN -0.032 nan 8.270 nan 0.000 0.493 43 K N 0.036 120.352 120.400 -0.139 0.000 3.129 43 K HA -0.152 4.168 4.320 0.000 0.000 0.273 43 K C 0.815 177.375 176.600 -0.067 0.000 1.123 43 K CA 0.991 57.191 56.287 -0.146 0.000 0.800 43 K CB -2.085 30.045 32.500 -0.618 0.000 1.238 43 K HN 0.447 nan 8.250 nan 0.000 0.492 44 T N -2.954 111.593 114.554 -0.012 0.000 2.897 44 T HA -0.171 4.179 4.350 0.000 0.000 0.271 44 T C 1.025 175.756 174.700 0.052 0.000 1.084 44 T CA 1.405 63.515 62.100 0.016 0.000 1.123 44 T CB -0.478 68.416 68.868 0.044 0.000 0.865 44 T HN 0.522 nan 8.240 nan 0.000 0.496 45 T N -2.116 112.499 114.554 0.101 0.000 2.916 45 T HA 0.544 4.894 4.350 0.000 0.000 0.292 45 T C -2.353 172.467 174.700 0.200 0.000 1.055 45 T CA -2.007 60.171 62.100 0.129 0.000 1.009 45 T CB 2.296 71.249 68.868 0.142 0.000 1.118 45 T HN -0.213 nan 8.240 nan 0.000 0.497 46 P HA -0.011 nan 4.420 nan 0.000 0.221 46 P C 0.407 177.861 177.300 0.257 0.000 1.145 46 P CA 0.873 64.112 63.100 0.231 0.000 0.795 46 P CB 0.034 31.814 31.700 0.134 0.000 0.775 47 D N -0.205 120.317 120.400 0.204 0.000 2.434 47 D HA -0.006 4.634 4.640 0.000 0.000 0.232 47 D C 1.089 177.472 176.300 0.139 0.000 1.166 47 D CA -0.276 53.809 54.000 0.143 0.000 0.830 47 D CB -0.740 40.186 40.800 0.211 0.000 0.960 47 D HN 0.353 nan 8.370 nan 0.000 0.497 48 W N 0.791 122.098 121.300 0.012 0.000 3.228 48 W HA 0.200 4.860 4.660 0.000 0.000 0.257 48 W C -0.530 175.891 176.519 -0.163 0.000 1.338 48 W CA -0.171 57.133 57.345 -0.068 0.000 1.472 48 W CB -1.036 28.342 29.460 -0.137 0.000 1.080 48 W HN -0.057 nan 8.180 nan 0.000 0.730 49 L N 0.268 121.227 121.223 -0.441 0.000 3.075 49 L HA 0.579 4.919 4.340 0.000 0.000 0.274 49 L C -1.309 175.196 176.870 -0.608 0.000 1.006 49 L CA -0.974 53.538 54.840 -0.546 0.000 0.972 49 L CB 1.407 43.028 42.059 -0.731 0.000 1.515 49 L HN -0.106 nan 8.230 nan 0.000 0.402 50 K N 1.153 121.206 120.400 -0.578 0.000 2.818 50 K HA 0.690 5.010 4.320 0.000 0.000 0.287 50 K C -2.408 173.991 176.600 -0.334 0.000 1.061 50 K CA -0.390 55.604 56.287 -0.489 0.000 0.858 50 K CB 1.655 33.748 32.500 -0.679 0.000 1.456 50 K HN 0.559 nan 8.250 nan 0.000 0.364 51 V N 2.461 122.249 119.914 -0.209 0.000 2.775 51 V HA 0.115 4.235 4.120 0.000 0.000 0.295 51 V C -1.044 174.997 176.094 -0.088 0.000 1.226 51 V CA -0.892 61.331 62.300 -0.127 0.000 0.934 51 V CB 1.743 33.508 31.823 -0.097 0.000 1.056 51 V HN 0.796 nan 8.190 nan 0.000 0.436 52 D N 3.603 123.969 120.400 -0.057 0.000 2.597 52 D HA 0.055 4.695 4.640 0.000 0.000 0.228 52 D C 1.496 177.771 176.300 -0.041 0.000 1.120 52 D CA 0.451 54.426 54.000 -0.042 0.000 1.083 52 D CB 0.830 41.617 40.800 -0.022 0.000 1.116 52 D HN 0.527 nan 8.370 nan 0.000 0.487 53 V N 0.896 120.775 119.914 -0.059 0.000 2.439 53 V HA -0.273 3.847 4.120 0.000 0.000 0.253 53 V C 1.957 178.009 176.094 -0.069 0.000 1.074 53 V CA 1.330 63.586 62.300 -0.073 0.000 1.076 53 V CB -0.393 31.380 31.823 -0.084 0.000 0.664 53 V HN 0.279 nan 8.190 nan 0.000 0.461 54 E N 1.267 121.431 120.200 -0.060 0.000 2.013 54 E HA -0.222 4.128 4.350 0.000 0.000 0.202 54 E C 2.473 179.037 176.600 -0.060 0.000 1.018 54 E CA 2.216 58.579 56.400 -0.061 0.000 0.834 54 E CB -0.379 29.284 29.700 -0.062 0.000 0.770 54 E HN 0.676 nan 8.360 nan 0.000 0.459 55 R N 0.417 120.878 120.500 -0.064 0.000 2.092 55 R HA 0.008 4.348 4.340 0.000 0.000 0.231 55 R C 2.403 178.700 176.300 -0.004 0.000 1.119 55 R CA 0.906 56.950 56.100 -0.094 0.000 0.970 55 R CB -0.431 29.799 30.300 -0.116 0.000 0.864 55 R HN 0.126 nan 8.270 nan 0.000 0.440 56 A N 1.891 124.741 122.820 0.050 0.000 1.917 56 A HA -0.211 4.109 4.320 0.000 0.000 0.219 56 A C 2.132 179.734 177.584 0.030 0.000 1.182 56 A CA 1.286 53.381 52.037 0.096 0.000 0.633 56 A CB -0.410 18.603 19.000 0.021 0.000 0.819 56 A HN 0.129 nan 8.150 nan 0.000 0.448 57 R N -1.715 118.757 120.500 -0.045 0.000 2.096 57 R HA -0.214 4.126 4.340 0.000 0.000 0.240 57 R C 2.047 178.317 176.300 -0.050 0.000 1.139 57 R CA 1.992 58.043 56.100 -0.081 0.000 0.952 57 R CB -1.133 29.115 30.300 -0.086 0.000 0.854 57 R HN 0.790 nan 8.270 nan 0.000 0.436 58 Y N -0.224 119.964 120.300 -0.187 0.000 2.097 58 Y HA -0.284 4.266 4.550 0.000 0.000 0.282 58 Y C 2.202 177.970 175.900 -0.220 0.000 1.152 58 Y CA 1.847 59.778 58.100 -0.281 0.000 1.136 58 Y CB -0.693 37.469 38.460 -0.496 0.000 0.975 58 Y HN 0.053 nan 8.280 nan 0.000 0.498 59 W N 0.216 121.565 121.300 0.082 0.000 2.363 59 W HA -0.174 4.486 4.660 0.000 0.000 0.296 59 W C 2.197 178.653 176.519 -0.105 0.000 1.212 59 W CA 0.897 58.231 57.345 -0.018 0.000 1.260 59 W CB -0.425 29.093 29.460 0.096 0.000 1.131 59 W HN 0.097 nan 8.180 nan 0.000 0.530 60 L N -0.081 121.221 121.223 0.132 0.000 2.141 60 L HA -0.229 4.112 4.340 0.000 0.000 0.209 60 L C 2.727 179.582 176.870 -0.025 0.000 1.094 60 L CA 1.552 56.425 54.840 0.054 0.000 0.763 60 L CB -0.976 41.099 42.059 0.026 0.000 0.908 60 L HN -0.017 nan 8.230 nan 0.000 0.437 61 S N 0.143 115.771 115.700 -0.119 0.000 2.368 61 S HA -0.118 4.352 4.470 0.000 0.000 0.224 61 S C 1.695 176.177 174.600 -0.197 0.000 1.029 61 S CA 1.299 59.395 58.200 -0.173 0.000 0.988 61 S CB -0.295 62.758 63.200 -0.245 0.000 0.838 61 S HN 0.292 nan 8.310 nan 0.000 0.462 62 V N -0.799 118.940 119.914 -0.292 0.000 3.563 62 V HA 0.563 4.683 4.120 0.000 0.000 0.299 62 V C 0.958 177.029 176.094 -0.039 0.000 1.290 62 V CA -0.192 61.988 62.300 -0.200 0.000 1.201 62 V CB -1.493 30.150 31.823 -0.299 0.000 1.045 62 V HN 0.773 nan 8.190 nan 0.000 0.425 63 G N -0.225 108.564 108.800 -0.019 0.000 3.129 63 G HA2 0.377 4.337 3.960 0.000 0.000 0.686 63 G HA3 0.377 4.337 3.960 0.000 0.000 0.686 63 G C -0.104 174.830 174.900 0.058 0.000 0.989 63 G CA -0.259 44.855 45.100 0.022 0.000 0.810 63 G HN 2.189 nan 8.290 nan 0.000 0.539 64 A N 3.000 125.856 122.820 0.060 0.000 2.883 64 A HA 0.507 4.827 4.320 0.000 0.000 0.238 64 A C 0.286 177.899 177.584 0.050 0.000 1.307 64 A CA 0.116 52.189 52.037 0.060 0.000 1.267 64 A CB 0.028 19.092 19.000 0.107 0.000 1.294 64 A HN 1.387 nan 8.150 nan 0.000 0.834 65 Q N 0.478 120.301 119.800 0.039 0.000 2.478 65 Q HA 0.063 4.403 4.340 0.000 0.000 0.323 65 Q C -2.466 173.552 176.000 0.030 0.000 1.087 65 Q CA 0.025 55.850 55.803 0.037 0.000 1.056 65 Q CB -0.224 28.529 28.738 0.024 0.000 1.018 65 Q HN 0.440 nan 8.270 nan 0.000 0.387 66 P HA 0.184 nan 4.420 nan 0.000 0.282 66 P C -0.132 177.179 177.300 0.018 0.000 1.287 66 P CA -0.482 62.637 63.100 0.032 0.000 0.792 66 P CB 0.533 32.268 31.700 0.059 0.000 1.163 67 T N -0.303 114.256 114.554 0.008 0.000 2.640 67 T HA 0.011 4.361 4.350 0.000 0.000 0.316 67 T C 0.938 175.636 174.700 -0.003 0.000 1.036 67 T CA 0.111 62.211 62.100 -0.001 0.000 1.009 67 T CB -0.094 68.767 68.868 -0.012 0.000 1.017 67 T HN 0.371 nan 8.240 nan 0.000 0.530 68 D N 1.033 121.426 120.400 -0.012 0.000 2.146 68 D HA -0.036 4.604 4.640 0.000 0.000 0.209 68 D C 2.056 178.340 176.300 -0.027 0.000 0.973 68 D CA 1.369 55.359 54.000 -0.018 0.000 0.860 68 D CB -0.765 40.024 40.800 -0.018 0.000 1.015 68 D HN 0.687 nan 8.370 nan 0.000 0.465 69 T N -1.210 113.319 114.554 -0.041 0.000 3.802 69 T HA 0.417 4.767 4.350 0.000 0.000 0.243 69 T C 0.683 175.323 174.700 -0.101 0.000 0.934 69 T CA 0.440 62.500 62.100 -0.068 0.000 0.931 69 T CB -0.246 68.568 68.868 -0.090 0.000 1.167 69 T HN 0.077 nan 8.240 nan 0.000 0.655 70 A N 1.097 123.885 122.820 -0.053 0.000 1.999 70 A HA 0.310 4.630 4.320 0.000 0.000 0.190 70 A C 2.260 179.855 177.584 0.019 0.000 1.737 70 A CA -0.405 51.607 52.037 -0.042 0.000 1.257 70 A CB 0.162 19.145 19.000 -0.028 0.000 1.401 70 A HN 0.356 nan 8.150 nan 0.000 0.430 71 R N 0.747 121.264 120.500 0.029 0.000 2.081 71 R HA -0.078 4.262 4.340 0.000 0.000 0.235 71 R C 1.954 178.279 176.300 0.041 0.000 1.131 71 R CA 1.309 57.440 56.100 0.051 0.000 0.960 71 R CB -0.570 29.720 30.300 -0.018 0.000 0.856 71 R HN 0.485 nan 8.270 nan 0.000 0.436 72 R N 1.556 122.064 120.500 0.014 0.000 2.371 72 R HA -0.100 4.240 4.340 0.000 0.000 0.226 72 R C 0.650 176.992 176.300 0.071 0.000 1.132 72 R CA 0.970 57.088 56.100 0.030 0.000 1.027 72 R CB 0.003 30.314 30.300 0.018 0.000 0.848 72 R HN 0.255 nan 8.270 nan 0.000 0.479 73 L N -0.500 120.765 121.223 0.071 0.000 3.429 73 L HA 0.194 4.534 4.340 0.000 0.000 0.311 73 L C 1.155 178.071 176.870 0.077 0.000 1.274 73 L CA -0.361 54.532 54.840 0.089 0.000 1.037 73 L CB 0.582 42.710 42.059 0.114 0.000 1.433 73 L HN 0.001 nan 8.230 nan 0.000 0.614 74 L N -0.570 120.731 121.223 0.131 0.000 2.526 74 L HA 0.198 4.538 4.340 0.000 0.000 0.210 74 L C 2.466 179.516 176.870 0.300 0.000 1.048 74 L CA 0.550 55.511 54.840 0.203 0.000 0.852 74 L CB -0.051 42.206 42.059 0.330 0.000 1.128 74 L HN 0.322 nan 8.230 nan 0.000 0.482 75 R N 0.876 121.551 120.500 0.292 0.000 2.075 75 R HA -0.168 4.172 4.340 0.000 0.000 0.230 75 R C 1.690 178.061 176.300 0.120 0.000 1.140 75 R CA 1.288 57.509 56.100 0.201 0.000 0.928 75 R CB -0.133 30.176 30.300 0.015 0.000 0.834 75 R HN 0.182 nan 8.270 nan 0.000 0.429 76 Q N -0.084 119.764 119.800 0.080 0.000 2.271 76 Q HA 0.006 4.346 4.340 0.000 0.000 0.206 76 Q C -0.681 175.327 176.000 0.014 0.000 0.860 76 Q CA 0.607 56.444 55.803 0.057 0.000 0.991 76 Q CB 0.266 29.052 28.738 0.081 0.000 1.232 76 Q HN 0.515 nan 8.270 nan 0.000 0.410 77 A N -0.892 121.939 122.820 0.019 0.000 2.500 77 A HA 0.334 4.654 4.320 0.000 0.000 0.210 77 A C 0.535 178.111 177.584 -0.014 0.000 1.342 77 A CA 0.239 52.255 52.037 -0.036 0.000 1.079 77 A CB -0.022 18.947 19.000 -0.053 0.000 1.112 77 A HN 0.488 nan 8.150 nan 0.000 0.470 78 G N -0.398 108.425 108.800 0.038 0.000 2.487 78 G HA2 0.038 3.998 3.960 0.000 0.000 0.243 78 G HA3 0.038 3.998 3.960 0.000 0.000 0.243 78 G C 0.376 175.271 174.900 -0.008 0.000 0.918 78 G CA 0.320 45.444 45.100 0.039 0.000 1.260 78 G HN 1.162 nan 8.290 nan 0.000 0.408 79 V N 0.820 120.727 119.914 -0.012 0.000 3.431 79 V HA 0.252 4.372 4.120 0.000 0.000 0.255 79 V C 1.680 177.543 176.094 -0.384 0.000 1.403 79 V CA 1.118 63.249 62.300 -0.280 0.000 1.101 79 V CB -0.170 31.326 31.823 -0.545 0.000 0.891 79 V HN 0.518 nan 8.190 nan 0.000 0.446 80 F N 0.384 120.331 119.950 -0.006 0.000 2.695 80 F HA 0.407 4.934 4.527 0.000 0.000 0.303 80 F C 1.216 177.012 175.800 -0.005 0.000 1.091 80 F CA -0.418 57.580 58.000 -0.004 0.000 1.300 80 F CB 0.081 39.079 39.000 -0.002 0.000 1.071 80 F HN -0.103 nan 8.300 nan 0.000 0.578 81 R N 2.802 123.384 120.500 0.137 0.000 2.242 81 R HA 0.063 4.403 4.340 0.000 0.000 0.334 81 R C 1.141 177.465 176.300 0.039 0.000 1.071 81 R CA 0.071 56.219 56.100 0.080 0.000 0.922 81 R CB 0.452 30.788 30.300 0.059 0.000 1.023 81 R HN 0.336 nan 8.270 nan 0.000 0.458 82 Q N 2.313 122.135 119.800 0.038 0.000 2.471 82 Q HA 0.101 4.441 4.340 0.000 0.000 0.241 82 Q C -0.300 175.708 176.000 0.015 0.000 0.886 82 Q CA -0.042 55.773 55.803 0.019 0.000 0.953 82 Q CB 0.287 29.036 28.738 0.019 0.000 1.108 82 Q HN 0.593 nan 8.270 nan 0.000 0.575 83 E N 0.000 120.211 120.200 0.019 0.000 2.725 83 E HA 0.000 4.350 4.350 0.000 0.000 0.291 83 E CA 0.000 56.408 56.400 0.014 0.000 0.976 83 E CB 0.000 29.707 29.700 0.011 0.000 0.812 83 E HN 0.000 nan 8.360 nan 0.000 0.440