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 1quq_1_B DATA FIRST_RESID 3 DATA SEQUENCE DMMDLPRSRI NAGMLAQFID KPVCFVGRLE KIHPTGKMFI LSDGEGKNGT DATA SEQUENCE IELMEPLDEE ISGIVEVVGR VTAKATILCT SYVQFKEDSH PFDLGLYNEA DATA SEQUENCE VKIIHDFPQF YPLG 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 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.316 176.300 0.026 0.000 2.045 3 D CA 0.000 54.014 54.000 0.023 0.000 0.868 3 D CB 0.000 40.810 40.800 0.016 0.000 0.688 4 M N -0.190 119.429 119.600 0.033 0.000 2.888 4 M HA 0.196 4.676 4.480 0.000 0.000 0.216 4 M C 0.353 176.678 176.300 0.042 0.000 1.291 4 M CA -0.118 55.204 55.300 0.037 0.000 1.105 4 M CB -0.021 32.605 32.600 0.043 0.000 1.581 4 M HN 0.047 nan 8.290 nan 0.000 0.439 5 M N 0.264 119.886 119.600 0.036 0.000 2.686 5 M HA 0.007 4.487 4.480 0.000 0.000 0.246 5 M C -0.418 175.902 176.300 0.034 0.000 1.096 5 M CA 1.002 56.325 55.300 0.037 0.000 1.076 5 M CB -1.187 31.432 32.600 0.031 0.000 1.504 5 M HN 0.410 nan 8.290 nan 0.000 0.524 6 D N 0.233 120.653 120.400 0.032 0.000 2.538 6 D HA 0.391 5.031 4.640 0.000 0.000 0.231 6 D C -0.318 176.001 176.300 0.032 0.000 1.229 6 D CA 0.123 54.140 54.000 0.028 0.000 0.828 6 D CB 0.698 41.512 40.800 0.022 0.000 1.035 6 D HN 0.180 nan 8.370 nan 0.000 0.495 7 L N 0.502 121.750 121.223 0.041 0.000 2.350 7 L HA 0.581 4.921 4.340 0.000 0.000 0.260 7 L C -2.356 174.550 176.870 0.060 0.000 1.015 7 L CA -2.235 52.633 54.840 0.047 0.000 0.821 7 L CB 2.104 44.194 42.059 0.052 0.000 1.370 7 L HN -0.241 nan 8.230 nan 0.000 0.416 8 P HA 0.310 nan 4.420 nan 0.000 0.280 8 P C -1.293 176.072 177.300 0.109 0.000 1.244 8 P CA -0.470 62.679 63.100 0.083 0.000 0.784 8 P CB 0.828 32.576 31.700 0.081 0.000 0.913 9 R N 1.396 121.966 120.500 0.118 0.000 2.343 9 R HA 0.392 4.732 4.340 0.000 0.000 0.320 9 R C -0.045 176.345 176.300 0.149 0.000 0.956 9 R CA -0.346 55.833 56.100 0.131 0.000 0.836 9 R CB 1.034 31.404 30.300 0.116 0.000 1.151 9 R HN 0.401 nan 8.270 nan 0.000 0.450 10 S N 2.862 118.659 115.700 0.162 0.000 2.528 10 S HA 0.222 4.692 4.470 0.000 0.000 0.277 10 S C 0.090 174.729 174.600 0.064 0.000 1.297 10 S CA -0.497 57.789 58.200 0.145 0.000 1.052 10 S CB 0.671 63.979 63.200 0.180 0.000 0.917 10 S HN 0.378 nan 8.310 nan 0.000 0.492 11 R N 2.481 123.044 120.500 0.105 0.000 2.267 11 R HA 0.485 4.825 4.340 0.000 0.000 0.319 11 R C 0.238 176.563 176.300 0.040 0.000 1.067 11 R CA -0.087 56.066 56.100 0.089 0.000 0.936 11 R CB 0.060 30.415 30.300 0.092 0.000 1.006 11 R HN 0.673 nan 8.270 nan 0.000 0.452 12 I N -0.635 119.893 120.570 -0.070 0.000 3.466 12 I HA 0.520 4.690 4.170 0.000 0.000 0.311 12 I C -0.782 175.198 176.117 -0.228 0.000 1.155 12 I CA -1.259 59.922 61.300 -0.199 0.000 0.959 12 I CB 2.444 40.244 38.000 -0.332 0.000 1.332 12 I HN 0.607 nan 8.210 nan 0.000 0.483 13 N N 0.508 119.084 118.700 -0.207 0.000 2.761 13 N HA 0.532 5.272 4.740 0.000 0.000 0.283 13 N C 0.579 176.112 175.510 0.038 0.000 1.377 13 N CA -0.412 52.498 53.050 -0.232 0.000 0.791 13 N CB 2.107 40.499 38.487 -0.158 0.000 1.540 13 N HN 0.761 nan 8.380 nan 0.000 0.539 14 A N 0.544 123.470 122.820 0.177 0.000 1.869 14 A HA -0.162 4.158 4.320 0.000 0.000 0.218 14 A C 2.065 179.721 177.584 0.120 0.000 1.203 14 A CA 2.432 54.621 52.037 0.253 0.000 0.638 14 A CB -1.916 17.207 19.000 0.205 0.000 0.831 14 A HN 0.851 nan 8.150 nan 0.000 0.450 15 G N -1.447 107.390 108.800 0.061 0.000 2.564 15 G HA2 -0.085 3.875 3.960 0.000 0.000 0.216 15 G HA3 -0.085 3.875 3.960 0.000 0.000 0.216 15 G C 1.288 176.210 174.900 0.036 0.000 1.124 15 G CA 1.069 46.191 45.100 0.037 0.000 0.764 15 G HN 0.544 nan 8.290 nan 0.000 0.550 16 M N -0.395 119.222 119.600 0.029 0.000 2.371 16 M HA 0.338 4.818 4.480 0.000 0.000 0.246 16 M C 1.950 178.339 176.300 0.148 0.000 1.103 16 M CA -0.119 55.214 55.300 0.054 0.000 1.010 16 M CB 0.240 32.769 32.600 -0.119 0.000 1.457 16 M HN 0.087 nan 8.290 nan 0.000 0.486 17 L N 0.546 121.836 121.223 0.112 0.000 2.013 17 L HA -0.199 4.141 4.340 0.000 0.000 0.212 17 L C 2.757 179.710 176.870 0.139 0.000 1.073 17 L CA 1.627 56.541 54.840 0.123 0.000 0.753 17 L CB -0.694 41.412 42.059 0.080 0.000 0.890 17 L HN 0.365 nan 8.230 nan 0.000 0.432 18 A N -0.864 122.016 122.820 0.100 0.000 2.121 18 A HA -0.191 4.129 4.320 0.000 0.000 0.218 18 A C 1.970 179.599 177.584 0.075 0.000 1.154 18 A CA 1.255 53.334 52.037 0.071 0.000 0.679 18 A CB -0.293 18.733 19.000 0.043 0.000 0.795 18 A HN 0.530 nan 8.150 nan 0.000 0.458 19 Q N -2.318 117.562 119.800 0.133 0.000 2.319 19 Q HA 0.294 4.634 4.340 0.000 0.000 0.202 19 Q C -0.417 175.560 176.000 -0.038 0.000 0.896 19 Q CA 0.137 55.977 55.803 0.061 0.000 0.942 19 Q CB 0.278 29.062 28.738 0.078 0.000 1.083 19 Q HN 0.612 nan 8.270 nan 0.000 0.510 20 F N -0.132 119.819 119.950 0.001 0.000 2.835 20 F HA 0.342 4.869 4.527 -0.000 0.000 0.342 20 F C -0.140 175.668 175.800 0.014 0.000 1.202 20 F CA -0.912 57.096 58.000 0.014 0.000 1.240 20 F CB 0.671 39.688 39.000 0.027 0.000 1.005 20 F HN -0.075 nan 8.300 nan 0.000 0.507 21 I N 1.167 121.792 120.570 0.092 0.000 2.668 21 I HA -0.039 4.131 4.170 0.000 0.000 0.285 21 I C 0.863 177.005 176.117 0.041 0.000 1.168 21 I CA 0.992 62.328 61.300 0.059 0.000 1.424 21 I CB 0.257 38.273 38.000 0.027 0.000 1.377 21 I HN 0.278 nan 8.210 nan 0.000 0.560 22 D N 2.923 123.353 120.400 0.049 0.000 2.981 22 D HA -0.181 4.460 4.640 0.000 0.000 0.203 22 D C -0.336 176.000 176.300 0.060 0.000 1.049 22 D CA 1.167 55.191 54.000 0.039 0.000 1.003 22 D CB -0.580 40.230 40.800 0.018 0.000 1.085 22 D HN 0.488 nan 8.370 nan 0.000 0.432 23 K N 0.142 120.606 120.400 0.107 0.000 2.156 23 K HA 0.660 4.980 4.320 0.000 0.000 0.250 23 K C -2.628 174.069 176.600 0.163 0.000 0.955 23 K CA -1.882 54.493 56.287 0.146 0.000 0.855 23 K CB 1.492 34.126 32.500 0.225 0.000 1.101 23 K HN -0.111 nan 8.250 nan 0.000 0.434 24 P HA 0.056 nan 4.420 nan 0.000 0.276 24 P C -1.152 176.238 177.300 0.149 0.000 1.235 24 P CA -0.486 62.687 63.100 0.123 0.000 0.772 24 P CB 0.797 32.560 31.700 0.106 0.000 0.871 25 V N 0.837 120.821 119.914 0.115 0.000 3.181 25 V HA 0.707 4.827 4.120 0.000 0.000 0.308 25 V C -1.289 174.870 176.094 0.109 0.000 1.214 25 V CA -1.052 61.303 62.300 0.092 0.000 1.053 25 V CB 2.080 33.935 31.823 0.052 0.000 1.069 25 V HN 0.674 nan 8.190 nan 0.000 0.441 26 C N 2.915 122.287 119.300 0.119 0.000 2.346 26 C HA 0.786 5.246 4.460 0.000 0.000 0.326 26 C C -0.893 174.216 174.990 0.199 0.000 1.224 26 C CA -0.559 58.553 59.018 0.157 0.000 1.408 26 C CB -0.236 27.600 27.740 0.161 0.000 2.089 26 C HN 0.943 nan 8.230 nan 0.000 0.456 27 F N 6.115 126.081 119.950 0.027 0.000 2.427 27 F HA 0.683 5.210 4.527 -0.000 0.000 0.348 27 F C -0.492 175.277 175.800 -0.051 0.000 1.125 27 F CA -0.466 57.540 58.000 0.010 0.000 0.989 27 F CB 1.419 40.409 39.000 -0.016 0.000 1.165 27 F HN 0.422 nan 8.300 nan 0.000 0.442 28 V N 5.915 125.748 119.914 -0.136 0.000 2.398 28 V HA 0.866 4.986 4.120 0.000 0.000 0.286 28 V C 0.189 176.107 176.094 -0.294 0.000 1.026 28 V CA -0.185 61.903 62.300 -0.354 0.000 0.868 28 V CB 0.867 32.173 31.823 -0.861 0.000 0.982 28 V HN 0.961 nan 8.190 nan 0.000 0.443 29 G N 4.046 112.788 108.800 -0.098 0.000 2.663 29 G HA2 0.602 4.562 3.960 0.000 0.000 0.299 29 G HA3 0.602 4.562 3.960 0.000 0.000 0.299 29 G C -1.552 173.340 174.900 -0.012 0.000 1.372 29 G CA -0.941 44.183 45.100 0.039 0.000 0.781 29 G HN 0.596 nan 8.290 nan 0.000 0.491 30 R N 0.329 120.855 120.500 0.042 0.000 2.407 30 R HA 0.447 4.787 4.340 0.000 0.000 0.303 30 R C -0.367 175.943 176.300 0.017 0.000 0.981 30 R CA -0.772 55.334 56.100 0.009 0.000 0.905 30 R CB 1.139 31.457 30.300 0.031 0.000 1.099 30 R HN 0.419 nan 8.270 nan 0.000 0.459 31 L N 5.177 126.377 121.223 -0.039 0.000 2.530 31 L HA 0.024 4.364 4.340 0.000 0.000 0.273 31 L C 0.340 177.197 176.870 -0.022 0.000 1.141 31 L CA 0.812 55.615 54.840 -0.062 0.000 0.905 31 L CB 0.803 42.757 42.059 -0.175 0.000 1.202 31 L HN 0.886 nan 8.230 nan 0.000 0.473 32 E N 4.105 124.315 120.200 0.016 0.000 2.110 32 E HA 0.103 4.453 4.350 0.000 0.000 0.193 32 E C -0.082 176.527 176.600 0.014 0.000 0.950 32 E CA 0.715 57.128 56.400 0.021 0.000 0.840 32 E CB 0.543 30.267 29.700 0.040 0.000 0.809 32 E HN 0.492 nan 8.360 nan 0.000 0.465 33 K N -0.074 120.346 120.400 0.033 0.000 2.523 33 K HA 0.500 4.820 4.320 0.000 0.000 0.257 33 K C -0.981 175.661 176.600 0.070 0.000 0.932 33 K CA -0.176 56.133 56.287 0.035 0.000 0.812 33 K CB 2.578 35.104 32.500 0.042 0.000 1.326 33 K HN -0.140 nan 8.250 nan 0.000 0.433 34 I N 2.112 122.709 120.570 0.045 0.000 2.378 34 I HA 0.240 4.410 4.170 0.000 0.000 0.291 34 I C -0.003 176.176 176.117 0.104 0.000 0.992 34 I CA -0.923 60.428 61.300 0.084 0.000 1.154 34 I CB 1.365 39.368 38.000 0.006 0.000 1.315 34 I HN 0.573 nan 8.210 nan 0.000 0.448 35 H N 7.947 127.047 119.070 0.050 0.000 2.848 35 H HA 0.087 4.643 4.556 0.000 0.000 0.341 35 H C -1.794 173.545 175.328 0.018 0.000 1.060 35 H CA -0.952 55.111 56.048 0.025 0.000 1.444 35 H CB 1.670 31.443 29.762 0.019 0.000 1.446 35 H HN 0.350 nan 8.280 nan 0.000 0.583 36 P HA -0.190 nan 4.420 nan 0.000 0.218 36 P C 1.309 178.596 177.300 -0.021 0.000 1.147 36 P CA 2.354 65.346 63.100 -0.180 0.000 0.827 36 P CB 0.108 31.627 31.700 -0.301 0.000 0.778 37 T N -5.987 108.656 114.554 0.148 0.000 3.014 37 T HA 0.215 4.565 4.350 0.000 0.000 0.263 37 T C 1.668 176.451 174.700 0.137 0.000 1.078 37 T CA 0.748 62.957 62.100 0.181 0.000 1.135 37 T CB -0.854 68.170 68.868 0.260 0.000 0.895 37 T HN 0.235 nan 8.240 nan 0.000 0.480 38 G N 1.650 110.547 108.800 0.162 0.000 2.141 38 G HA2 -0.247 3.713 3.960 0.000 0.000 0.242 38 G HA3 -0.247 3.713 3.960 0.000 0.000 0.242 38 G C 0.595 175.568 174.900 0.122 0.000 0.982 38 G CA 0.334 45.507 45.100 0.122 0.000 0.662 38 G HN 0.567 nan 8.290 nan 0.000 0.527 39 K N -0.861 119.599 120.400 0.099 0.000 2.373 39 K HA 0.467 4.787 4.320 0.000 0.000 0.202 39 K C 0.540 177.113 176.600 -0.044 0.000 1.025 39 K CA 0.157 56.462 56.287 0.029 0.000 1.115 39 K CB 0.515 33.009 32.500 -0.010 0.000 0.858 39 K HN 0.395 nan 8.250 nan 0.000 0.525 40 M N 0.982 120.579 119.600 -0.005 0.000 2.603 40 M HA 0.354 4.834 4.480 0.000 0.000 0.275 40 M C -2.063 174.297 176.300 0.100 0.000 1.226 40 M CA -0.806 54.427 55.300 -0.111 0.000 0.870 40 M CB 1.906 34.368 32.600 -0.230 0.000 1.716 40 M HN 0.059 nan 8.290 nan 0.000 0.482 41 F N 1.364 121.261 119.950 -0.088 0.000 2.744 41 F HA 0.746 5.273 4.527 0.000 0.000 0.311 41 F C -2.152 173.583 175.800 -0.109 0.000 1.144 41 F CA -1.162 56.788 58.000 -0.082 0.000 0.938 41 F CB 0.767 39.699 39.000 -0.113 0.000 1.292 41 F HN 0.407 nan 8.300 nan 0.000 0.444 42 I N 3.081 123.776 120.570 0.208 0.000 2.404 42 I HA 0.545 4.715 4.170 0.000 0.000 0.293 42 I C -0.906 175.295 176.117 0.141 0.000 0.992 42 I CA -0.740 60.604 61.300 0.073 0.000 1.149 42 I CB 1.845 39.868 38.000 0.039 0.000 1.315 42 I HN 0.511 nan 8.210 nan 0.000 0.446 43 L N 5.058 126.327 121.223 0.077 0.000 2.346 43 L HA 0.538 4.878 4.340 0.000 0.000 0.276 43 L C -0.112 176.885 176.870 0.210 0.000 1.006 43 L CA -0.612 54.324 54.840 0.160 0.000 0.817 43 L CB 2.049 44.249 42.059 0.236 0.000 1.272 43 L HN 0.638 nan 8.230 nan 0.000 0.421 44 S N -0.522 115.292 115.700 0.189 0.000 2.462 44 S HA 0.460 4.930 4.470 0.000 0.000 0.294 44 S C -0.612 174.100 174.600 0.186 0.000 1.144 44 S CA -1.055 57.253 58.200 0.180 0.000 1.088 44 S CB 1.544 64.805 63.200 0.102 0.000 1.009 44 S HN 0.616 nan 8.310 nan 0.000 0.484 45 D N 1.658 122.158 120.400 0.167 0.000 2.414 45 D HA 0.319 4.959 4.640 0.000 0.000 0.251 45 D C 1.530 177.852 176.300 0.037 0.000 1.252 45 D CA -0.351 53.653 54.000 0.008 0.000 0.999 45 D CB -0.363 40.358 40.800 -0.132 0.000 1.093 45 D HN 0.541 nan 8.370 nan 0.000 0.515 46 G N -1.117 107.708 108.800 0.042 0.000 2.527 46 G HA2 -0.230 3.730 3.960 0.000 0.000 0.219 46 G HA3 -0.230 3.730 3.960 0.000 0.000 0.219 46 G C 0.683 175.607 174.900 0.040 0.000 1.117 46 G CA 0.847 45.987 45.100 0.068 0.000 0.759 46 G HN 0.741 nan 8.290 nan 0.000 0.556 47 E N -0.903 119.314 120.200 0.029 0.000 2.609 47 E HA 0.401 4.752 4.350 0.000 0.000 0.208 47 E C 1.282 177.901 176.600 0.032 0.000 1.013 47 E CA -0.067 56.347 56.400 0.024 0.000 1.093 47 E CB -0.071 29.637 29.700 0.013 0.000 1.129 47 E HN 0.231 nan 8.360 nan 0.000 0.450 48 G N 1.645 110.470 108.800 0.042 0.000 2.189 48 G HA2 -0.334 3.626 3.960 0.000 0.000 0.267 48 G HA3 -0.334 3.626 3.960 0.000 0.000 0.267 48 G C 0.146 175.080 174.900 0.057 0.000 0.975 48 G CA 0.529 45.656 45.100 0.046 0.000 0.644 48 G HN 0.290 nan 8.290 nan 0.000 0.537 49 K N 0.523 120.964 120.400 0.068 0.000 2.144 49 K HA 0.312 4.632 4.320 0.000 0.000 0.270 49 K C 0.170 176.848 176.600 0.130 0.000 1.005 49 K CA -0.481 55.855 56.287 0.083 0.000 0.932 49 K CB 0.781 33.326 32.500 0.075 0.000 1.021 49 K HN 0.351 nan 8.250 nan 0.000 0.462 50 N N -0.133 118.628 118.700 0.102 0.000 2.509 50 N HA 0.341 5.081 4.740 0.000 0.000 0.287 50 N C -0.499 175.046 175.510 0.059 0.000 1.121 50 N CA -0.559 52.546 53.050 0.093 0.000 0.977 50 N CB 1.490 40.003 38.487 0.044 0.000 1.167 50 N HN 0.585 nan 8.380 nan 0.000 0.476 51 G N 0.011 108.785 108.800 -0.043 0.000 2.591 51 G HA2 0.385 4.345 3.960 0.000 0.000 0.306 51 G HA3 0.385 4.345 3.960 0.000 0.000 0.306 51 G C -0.963 173.747 174.900 -0.317 0.000 1.334 51 G CA -0.322 44.614 45.100 -0.274 0.000 0.981 51 G HN 0.309 nan 8.290 nan 0.000 0.491 52 T N 2.782 117.169 114.554 -0.279 0.000 2.767 52 T HA 0.435 4.785 4.350 0.000 0.000 0.288 52 T C 0.042 174.523 174.700 -0.366 0.000 0.963 52 T CA -0.236 61.703 62.100 -0.268 0.000 1.019 52 T CB 0.834 69.595 68.868 -0.179 0.000 0.923 52 T HN 0.247 nan 8.240 nan 0.000 0.468 53 I N 3.565 123.841 120.570 -0.490 0.000 2.354 53 I HA 0.352 4.522 4.170 0.000 0.000 0.286 53 I C 0.444 176.213 176.117 -0.581 0.000 1.007 53 I CA -0.811 60.109 61.300 -0.633 0.000 1.167 53 I CB 1.034 38.375 38.000 -1.099 0.000 1.320 53 I HN 0.630 nan 8.210 nan 0.000 0.458 54 E N 6.287 126.268 120.200 -0.365 0.000 2.197 54 E HA 0.585 4.935 4.350 0.000 0.000 0.281 54 E C -0.854 175.631 176.600 -0.191 0.000 0.995 54 E CA -0.581 55.666 56.400 -0.255 0.000 0.808 54 E CB 2.090 31.684 29.700 -0.177 0.000 1.093 54 E HN 0.430 nan 8.360 nan 0.000 0.394 55 L N 3.014 124.156 121.223 -0.134 0.000 2.331 55 L HA 0.290 4.630 4.340 0.000 0.000 0.275 55 L C 1.002 177.863 176.870 -0.015 0.000 1.022 55 L CA -0.857 53.959 54.840 -0.041 0.000 0.812 55 L CB 1.121 43.195 42.059 0.025 0.000 1.257 55 L HN 0.554 nan 8.230 nan 0.000 0.435 56 M N 0.160 119.768 119.600 0.012 0.000 2.287 56 M HA 0.107 4.587 4.480 0.000 0.000 0.266 56 M C 0.228 176.542 176.300 0.023 0.000 1.079 56 M CA 1.237 56.544 55.300 0.011 0.000 1.146 56 M CB -0.351 32.258 32.600 0.014 0.000 1.374 56 M HN 0.475 nan 8.290 nan 0.000 0.435 57 E N 0.669 120.897 120.200 0.046 0.000 2.238 57 E HA 0.440 4.790 4.350 0.000 0.000 0.267 57 E C -2.351 174.295 176.600 0.076 0.000 0.887 57 E CA -2.074 54.358 56.400 0.053 0.000 0.769 57 E CB 1.464 31.197 29.700 0.055 0.000 1.187 57 E HN 0.084 nan 8.360 nan 0.000 0.416 58 P HA 0.153 nan 4.420 nan 0.000 0.272 58 P C 0.228 177.590 177.300 0.103 0.000 1.230 58 P CA -0.318 62.831 63.100 0.082 0.000 0.788 58 P CB 0.905 32.643 31.700 0.063 0.000 0.949 59 L N 1.375 122.665 121.223 0.112 0.000 2.482 59 L HA 0.006 4.346 4.340 0.000 0.000 0.273 59 L C 1.164 178.082 176.870 0.080 0.000 1.228 59 L CA 0.676 55.585 54.840 0.115 0.000 0.827 59 L CB -0.179 41.917 42.059 0.063 0.000 1.099 59 L HN 0.363 nan 8.230 nan 0.000 0.494 60 D N -1.393 119.055 120.400 0.079 0.000 2.498 60 D HA 0.064 4.704 4.640 0.000 0.000 0.223 60 D C -0.192 176.130 176.300 0.038 0.000 1.125 60 D CA 0.127 54.158 54.000 0.051 0.000 0.835 60 D CB 0.692 41.520 40.800 0.048 0.000 1.086 60 D HN 0.617 nan 8.370 nan 0.000 0.510 61 E N -0.245 119.981 120.200 0.044 0.000 2.393 61 E HA 0.357 4.707 4.350 0.000 0.000 0.273 61 E C -0.834 175.763 176.600 -0.005 0.000 0.918 61 E CA -0.908 55.506 56.400 0.023 0.000 0.773 61 E CB 1.811 31.532 29.700 0.035 0.000 1.275 61 E HN -0.156 nan 8.360 nan 0.000 0.451 62 E N 2.744 122.928 120.200 -0.026 0.000 2.194 62 E HA 0.217 4.567 4.350 0.000 0.000 0.284 62 E C -0.059 176.486 176.600 -0.092 0.000 1.035 62 E CA -0.556 55.806 56.400 -0.063 0.000 0.836 62 E CB 0.634 30.306 29.700 -0.048 0.000 1.070 62 E HN 0.482 nan 8.360 nan 0.000 0.401 63 I N 1.616 122.078 120.570 -0.180 0.000 2.577 63 I HA 0.575 4.745 4.170 0.000 0.000 0.300 63 I C -0.144 175.850 176.117 -0.206 0.000 0.990 63 I CA -0.479 60.688 61.300 -0.223 0.000 1.283 63 I CB 1.544 39.279 38.000 -0.441 0.000 1.411 63 I HN 0.475 nan 8.210 nan 0.000 0.515 64 S N 2.612 118.221 115.700 -0.151 0.000 2.636 64 S HA 0.844 5.314 4.470 0.000 0.000 0.268 64 S C -0.112 174.438 174.600 -0.084 0.000 1.159 64 S CA -0.145 57.988 58.200 -0.111 0.000 0.815 64 S CB 0.955 64.114 63.200 -0.067 0.000 1.130 64 S HN 2.150 nan 8.310 nan 0.000 0.471 65 G N 0.644 109.411 108.800 -0.055 0.000 2.562 65 G HA2 -0.112 3.848 3.960 0.000 0.000 0.250 65 G HA3 -0.112 3.848 3.960 0.000 0.000 0.250 65 G C -0.599 174.258 174.900 -0.071 0.000 1.269 65 G CA -0.182 44.900 45.100 -0.031 0.000 0.919 65 G HN 1.237 nan 8.290 nan 0.000 0.574 66 I N 0.955 121.469 120.570 -0.092 0.000 2.441 66 I HA 0.464 4.634 4.170 0.000 0.000 0.287 66 I C 0.753 176.649 176.117 -0.368 0.000 1.049 66 I CA -0.211 60.936 61.300 -0.255 0.000 1.381 66 I CB 0.627 38.407 38.000 -0.367 0.000 1.409 66 I HN 0.401 nan 8.210 nan 0.000 0.523 67 V N 6.024 125.706 119.914 -0.387 0.000 2.604 67 V HA 0.337 4.457 4.120 0.000 0.000 0.305 67 V C 0.004 175.881 176.094 -0.362 0.000 1.043 67 V CA -0.808 61.319 62.300 -0.289 0.000 0.888 67 V CB 2.271 34.010 31.823 -0.140 0.000 0.995 67 V HN 0.727 nan 8.190 nan 0.000 0.429 68 E N 3.320 123.347 120.200 -0.288 0.000 2.092 68 E HA 0.562 4.912 4.350 0.000 0.000 0.271 68 E C -1.485 175.170 176.600 0.091 0.000 0.919 68 E CA -0.349 55.947 56.400 -0.174 0.000 0.760 68 E CB 1.720 31.371 29.700 -0.081 0.000 1.106 68 E HN 0.498 nan 8.360 nan 0.000 0.408 69 V N 4.850 124.844 119.914 0.134 0.000 2.472 69 V HA 0.336 4.456 4.120 0.000 0.000 0.290 69 V C -0.207 175.975 176.094 0.147 0.000 1.037 69 V CA -0.685 61.719 62.300 0.174 0.000 0.908 69 V CB 1.756 33.650 31.823 0.118 0.000 0.985 69 V HN 0.487 nan 8.190 nan 0.000 0.454 70 V N 3.881 123.873 119.914 0.131 0.000 2.495 70 V HA 1.007 5.127 4.120 0.000 0.000 0.298 70 V C 0.484 176.625 176.094 0.077 0.000 1.031 70 V CA 0.403 62.766 62.300 0.105 0.000 0.871 70 V CB 1.338 33.218 31.823 0.096 0.000 0.988 70 V HN 1.138 nan 8.190 nan 0.000 0.432 71 G N 4.019 112.857 108.800 0.064 0.000 2.341 71 G HA2 0.548 4.508 3.960 0.000 0.000 0.299 71 G HA3 0.548 4.508 3.960 0.000 0.000 0.299 71 G C -1.671 173.255 174.900 0.043 0.000 1.274 71 G CA -0.965 44.158 45.100 0.038 0.000 0.853 71 G HN 0.720 nan 8.290 nan 0.000 0.493 72 R N -0.140 120.375 120.500 0.026 0.000 2.437 72 R HA 0.639 4.979 4.340 0.000 0.000 0.310 72 R C -0.632 175.681 176.300 0.022 0.000 0.955 72 R CA -0.468 55.655 56.100 0.037 0.000 0.851 72 R CB 1.748 32.067 30.300 0.032 0.000 1.161 72 R HN 0.407 nan 8.270 nan 0.000 0.446 73 V N 5.015 124.958 119.914 0.048 0.000 2.485 73 V HA 0.096 4.216 4.120 0.000 0.000 0.287 73 V C 0.820 176.925 176.094 0.019 0.000 1.022 73 V CA 0.128 62.449 62.300 0.035 0.000 1.067 73 V CB 0.620 32.495 31.823 0.087 0.000 0.967 73 V HN 1.025 nan 8.190 nan 0.000 0.479 74 T N 2.717 117.266 114.554 -0.008 0.000 2.788 74 T HA 0.468 4.818 4.350 0.000 0.000 0.280 74 T C 1.373 176.069 174.700 -0.007 0.000 0.984 74 T CA -0.071 62.021 62.100 -0.014 0.000 0.972 74 T CB 1.324 70.171 68.868 -0.034 0.000 1.039 74 T HN 0.734 nan 8.240 nan 0.000 0.530 75 A N 0.300 123.115 122.820 -0.010 0.000 2.125 75 A HA -0.005 4.315 4.320 0.000 0.000 0.219 75 A C 1.871 179.449 177.584 -0.010 0.000 1.156 75 A CA 0.925 52.958 52.037 -0.007 0.000 0.671 75 A CB -0.676 18.318 19.000 -0.009 0.000 0.794 75 A HN 0.853 nan 8.150 nan 0.000 0.459 76 K N -0.989 119.400 120.400 -0.019 0.000 2.446 76 K HA 0.489 4.809 4.320 0.000 0.000 0.203 76 K C 0.529 177.114 176.600 -0.025 0.000 1.027 76 K CA 0.373 56.646 56.287 -0.023 0.000 1.166 76 K CB 0.094 32.575 32.500 -0.032 0.000 0.869 76 K HN 0.607 nan 8.250 nan 0.000 0.504 77 A N 1.446 124.256 122.820 -0.017 0.000 2.872 77 A HA -0.190 4.130 4.320 0.000 0.000 0.273 77 A C 0.629 178.185 177.584 -0.046 0.000 1.442 77 A CA 1.337 53.366 52.037 -0.013 0.000 0.801 77 A CB -2.639 16.361 19.000 0.000 0.000 1.031 77 A HN 0.550 nan 8.150 nan 0.000 0.582 78 T N -2.513 111.999 114.554 -0.070 0.000 2.922 78 T HA 0.828 5.178 4.350 0.000 0.000 0.281 78 T C 0.030 174.655 174.700 -0.126 0.000 1.005 78 T CA -0.523 61.503 62.100 -0.123 0.000 0.982 78 T CB 1.730 70.519 68.868 -0.131 0.000 1.158 78 T HN 0.701 nan 8.240 nan 0.000 0.566 79 I N 1.184 121.642 120.570 -0.186 0.000 2.406 79 I HA 0.338 4.508 4.170 0.000 0.000 0.290 79 I C -0.516 175.509 176.117 -0.153 0.000 0.999 79 I CA -1.085 60.123 61.300 -0.154 0.000 1.124 79 I CB 1.946 39.825 38.000 -0.202 0.000 1.289 79 I HN 0.440 nan 8.210 nan 0.000 0.441 80 L N 6.936 128.104 121.223 -0.092 0.000 2.270 80 L HA 0.293 4.633 4.340 0.000 0.000 0.286 80 L C -0.136 176.701 176.870 -0.056 0.000 1.059 80 L CA -0.178 54.613 54.840 -0.082 0.000 0.839 80 L CB 0.832 42.860 42.059 -0.052 0.000 1.221 80 L HN 0.767 nan 8.230 nan 0.000 0.431 81 C N 4.492 123.748 119.300 -0.074 0.000 2.633 81 C HA 0.101 4.561 4.460 0.000 0.000 0.415 81 C C 1.805 176.812 174.990 0.029 0.000 1.393 81 C CA 0.012 59.020 59.018 -0.016 0.000 1.700 81 C CB 0.235 27.965 27.740 -0.018 0.000 2.541 81 C HN 0.977 nan 8.230 nan 0.000 0.603 82 T N 2.597 117.180 114.554 0.048 0.000 3.039 82 T HA 0.178 4.528 4.350 0.000 0.000 0.250 82 T C 0.287 175.021 174.700 0.056 0.000 1.052 82 T CA 1.081 63.208 62.100 0.045 0.000 1.125 82 T CB -0.044 68.848 68.868 0.040 0.000 0.908 82 T HN 0.993 nan 8.240 nan 0.000 0.473 83 S N 0.454 116.206 115.700 0.086 0.000 2.597 83 S HA 0.590 5.060 4.470 0.000 0.000 0.274 83 S C -1.898 172.794 174.600 0.154 0.000 1.132 83 S CA -1.229 57.009 58.200 0.064 0.000 0.835 83 S CB 1.186 64.389 63.200 0.005 0.000 1.092 83 S HN 0.413 nan 8.310 nan 0.000 0.457 84 Y N -0.970 119.371 120.300 0.069 0.000 2.571 84 Y HA 0.893 5.443 4.550 0.000 0.000 0.341 84 Y C -1.724 174.213 175.900 0.061 0.000 1.076 84 Y CA -1.332 56.815 58.100 0.079 0.000 1.029 84 Y CB 0.927 39.468 38.460 0.134 0.000 1.308 84 Y HN 0.665 nan 8.280 nan 0.000 0.461 85 V N 2.427 122.475 119.914 0.223 0.000 2.962 85 V HA 0.427 4.547 4.120 0.000 0.000 0.313 85 V C -1.050 175.172 176.094 0.213 0.000 1.099 85 V CA -0.905 61.487 62.300 0.155 0.000 0.971 85 V CB 2.050 33.958 31.823 0.140 0.000 1.028 85 V HN 0.862 nan 8.190 nan 0.000 0.430 86 Q N 2.154 122.061 119.800 0.179 0.000 2.347 86 Q HA 0.457 4.797 4.340 0.000 0.000 0.262 86 Q C -1.270 174.846 176.000 0.194 0.000 0.980 86 Q CA -0.644 55.228 55.803 0.116 0.000 0.867 86 Q CB 0.920 29.711 28.738 0.088 0.000 1.242 86 Q HN 0.571 nan 8.270 nan 0.000 0.453 87 F N 3.669 123.555 119.950 -0.107 0.000 2.563 87 F HA 0.027 4.554 4.527 0.000 0.000 0.363 87 F C 0.962 176.714 175.800 -0.080 0.000 1.123 87 F CA -0.176 57.736 58.000 -0.147 0.000 1.307 87 F CB 0.281 39.081 39.000 -0.332 0.000 1.115 87 F HN 0.414 nan 8.300 nan 0.000 0.592 88 K N 2.101 122.560 120.400 0.099 0.000 2.087 88 K HA 0.564 4.884 4.320 0.000 0.000 0.255 88 K C -1.071 175.577 176.600 0.080 0.000 0.988 88 K CA -0.683 55.642 56.287 0.064 0.000 0.915 88 K CB 1.514 34.030 32.500 0.026 0.000 1.043 88 K HN 0.598 nan 8.250 nan 0.000 0.457 89 E N 1.777 122.023 120.200 0.077 0.000 2.302 89 E HA 0.044 4.394 4.350 0.000 0.000 0.263 89 E C -0.981 175.651 176.600 0.053 0.000 0.897 89 E CA -0.660 55.798 56.400 0.097 0.000 0.809 89 E CB 1.462 31.237 29.700 0.126 0.000 1.270 89 E HN 0.728 nan 8.360 nan 0.000 0.410 90 D N 1.171 121.596 120.400 0.042 0.000 2.233 90 D HA -0.082 4.558 4.640 0.000 0.000 0.281 90 D C 1.297 177.546 176.300 -0.083 0.000 1.175 90 D CA -0.042 53.945 54.000 -0.022 0.000 1.034 90 D CB -0.244 40.539 40.800 -0.029 0.000 1.133 90 D HN 0.295 nan 8.370 nan 0.000 0.519 91 S N -2.158 113.401 115.700 -0.235 0.000 2.595 91 S HA -0.110 4.360 4.470 0.000 0.000 0.235 91 S C 0.203 174.579 174.600 -0.373 0.000 0.974 91 S CA 0.107 58.115 58.200 -0.320 0.000 0.942 91 S CB -0.791 62.174 63.200 -0.391 0.000 0.766 91 S HN 0.453 nan 8.310 nan 0.000 0.536 92 H N 2.304 121.395 119.070 0.035 0.000 2.646 92 H HA 0.501 5.057 4.556 0.000 0.000 0.328 92 H C -2.804 172.562 175.328 0.064 0.000 0.998 92 H CA -2.333 53.738 56.048 0.038 0.000 1.225 92 H CB 1.335 31.116 29.762 0.032 0.000 1.457 92 H HN 0.284 nan 8.280 nan 0.000 0.505 93 P HA 0.092 nan 4.420 nan 0.000 0.277 93 P C -0.197 177.214 177.300 0.186 0.000 1.240 93 P CA -0.547 62.647 63.100 0.156 0.000 0.798 93 P CB 1.133 32.898 31.700 0.108 0.000 0.979 94 F N 2.192 122.201 119.950 0.098 0.000 2.504 94 F HA 0.107 4.634 4.527 0.000 0.000 0.369 94 F C 0.688 176.543 175.800 0.091 0.000 1.082 94 F CA 0.035 58.103 58.000 0.114 0.000 1.216 94 F CB 0.132 39.232 39.000 0.167 0.000 1.108 94 F HN 0.184 nan 8.300 nan 0.000 0.554 95 D N 6.713 126.773 120.400 -0.567 0.000 2.441 95 D HA 0.031 4.672 4.640 0.000 0.000 0.221 95 D C 0.822 176.837 176.300 -0.475 0.000 1.156 95 D CA -0.132 53.644 54.000 -0.374 0.000 0.896 95 D CB 0.812 41.444 40.800 -0.280 0.000 1.028 95 D HN 0.657 nan 8.370 nan 0.000 0.509 96 L N 4.438 125.606 121.223 -0.091 0.000 2.217 96 L HA 0.128 4.468 4.340 0.000 0.000 0.211 96 L C 2.164 179.089 176.870 0.091 0.000 1.107 96 L CA 1.588 56.506 54.840 0.129 0.000 0.783 96 L CB -0.456 41.716 42.059 0.188 0.000 0.919 96 L HN 0.535 nan 8.230 nan 0.000 0.442 97 G N -0.565 108.243 108.800 0.013 0.000 2.421 97 G HA2 -0.221 3.739 3.960 0.000 0.000 0.216 97 G HA3 -0.221 3.739 3.960 0.000 0.000 0.216 97 G C 1.514 176.411 174.900 -0.004 0.000 1.171 97 G CA 0.676 45.782 45.100 0.009 0.000 0.775 97 G HN 0.302 nan 8.290 nan 0.000 0.543 98 L N -0.534 120.663 121.223 -0.043 0.000 2.141 98 L HA 0.012 4.352 4.340 0.000 0.000 0.209 98 L C 2.510 179.365 176.870 -0.025 0.000 1.094 98 L CA 1.371 56.179 54.840 -0.052 0.000 0.763 98 L CB -0.868 41.137 42.059 -0.091 0.000 0.908 98 L HN 0.417 nan 8.230 nan 0.000 0.437 99 Y N 1.139 121.389 120.300 -0.083 0.000 2.224 99 Y HA -0.288 4.262 4.550 0.000 0.000 0.289 99 Y C 2.483 178.388 175.900 0.009 0.000 1.146 99 Y CA 2.068 60.184 58.100 0.027 0.000 1.182 99 Y CB -0.176 38.414 38.460 0.217 0.000 0.983 99 Y HN 0.250 nan 8.280 nan 0.000 0.524 100 N N 0.455 119.176 118.700 0.034 0.000 2.166 100 N HA -0.185 4.555 4.740 0.000 0.000 0.186 100 N C 1.605 177.039 175.510 -0.126 0.000 1.019 100 N CA 1.875 54.893 53.050 -0.054 0.000 0.856 100 N CB -0.184 38.310 38.487 0.013 0.000 0.993 100 N HN 0.553 nan 8.380 nan 0.000 0.426 101 E N -0.603 119.539 120.200 -0.096 0.000 2.106 101 E HA -0.061 4.290 4.350 0.000 0.000 0.192 101 E C 1.790 178.320 176.600 -0.116 0.000 0.984 101 E CA 0.960 57.312 56.400 -0.080 0.000 0.806 101 E CB -0.141 29.530 29.700 -0.048 0.000 0.750 101 E HN 0.478 nan 8.360 nan 0.000 0.458 102 A N 0.745 123.450 122.820 -0.191 0.000 2.015 102 A HA -0.100 4.220 4.320 0.000 0.000 0.219 102 A C 2.374 179.775 177.584 -0.303 0.000 1.163 102 A CA 0.789 52.687 52.037 -0.233 0.000 0.646 102 A CB -0.293 18.548 19.000 -0.264 0.000 0.806 102 A HN 0.097 nan 8.150 nan 0.000 0.448 103 V N 0.125 119.826 119.914 -0.355 0.000 2.379 103 V HA -0.222 3.898 4.120 0.000 0.000 0.245 103 V C 2.374 178.443 176.094 -0.042 0.000 1.044 103 V CA 2.182 64.332 62.300 -0.251 0.000 1.036 103 V CB -0.534 31.132 31.823 -0.262 0.000 0.664 103 V HN 0.541 nan 8.190 nan 0.000 0.453 104 K N -0.235 120.131 120.400 -0.056 0.000 2.148 104 K HA -0.052 4.268 4.320 0.000 0.000 0.204 104 K C 2.018 178.626 176.600 0.013 0.000 1.050 104 K CA 1.343 57.629 56.287 -0.001 0.000 0.942 104 K CB -0.221 32.267 32.500 -0.020 0.000 0.724 104 K HN 0.399 nan 8.250 nan 0.000 0.446 105 I N 1.107 121.678 120.570 0.002 0.000 2.233 105 I HA -0.254 3.916 4.170 0.000 0.000 0.243 105 I C 2.250 178.412 176.117 0.075 0.000 1.093 105 I CA 1.070 62.434 61.300 0.108 0.000 1.380 105 I CB -0.228 37.839 38.000 0.112 0.000 1.067 105 I HN 0.077 nan 8.210 nan 0.000 0.413 106 I N 0.363 120.850 120.570 -0.138 0.000 2.185 106 I HA -0.391 3.779 4.170 0.000 0.000 0.246 106 I C 2.446 178.385 176.117 -0.296 0.000 1.088 106 I CA 1.552 62.648 61.300 -0.342 0.000 1.347 106 I CB -0.585 37.026 38.000 -0.649 0.000 1.041 106 I HN 0.386 nan 8.210 nan 0.000 0.415 107 H N -0.538 118.504 119.070 -0.048 0.000 2.512 107 H HA -0.035 4.522 4.556 0.000 0.000 0.279 107 H C 1.475 176.739 175.328 -0.107 0.000 0.999 107 H CA 0.792 56.821 56.048 -0.032 0.000 1.283 107 H CB 0.031 29.781 29.762 -0.020 0.000 1.421 107 H HN 0.334 nan 8.280 nan 0.000 0.554 108 D N 0.180 120.500 120.400 -0.134 0.000 2.234 108 D HA -0.043 4.597 4.640 0.000 0.000 0.205 108 D C -0.028 175.789 176.300 -0.805 0.000 0.962 108 D CA 0.726 54.438 54.000 -0.481 0.000 0.855 108 D CB 0.043 40.459 40.800 -0.640 0.000 0.951 108 D HN 0.213 nan 8.370 nan 0.000 0.500 109 F N 0.436 120.392 119.950 0.011 0.000 2.471 109 F HA 0.262 4.789 4.527 0.000 0.000 0.318 109 F C -1.553 174.237 175.800 -0.016 0.000 1.308 109 F CA -1.691 56.307 58.000 -0.004 0.000 1.162 109 F CB 1.463 40.557 39.000 0.157 0.000 1.383 109 F HN -0.150 nan 8.300 nan 0.000 0.552 110 P HA -0.243 nan 4.420 nan 0.000 0.219 110 P C 1.268 178.584 177.300 0.025 0.000 1.146 110 P CA 1.410 64.535 63.100 0.041 0.000 0.808 110 P CB 0.280 31.986 31.700 0.010 0.000 0.779 111 Q N -0.320 119.417 119.800 -0.106 0.000 2.378 111 Q HA -0.050 4.290 4.340 0.000 0.000 0.205 111 Q C 1.329 177.269 176.000 -0.100 0.000 0.954 111 Q CA 1.108 56.788 55.803 -0.206 0.000 0.901 111 Q CB -0.972 27.513 28.738 -0.422 0.000 0.981 111 Q HN 0.362 nan 8.270 nan 0.000 0.483 112 F N -0.980 119.062 119.950 0.154 0.000 2.661 112 F HA 0.287 4.814 4.527 0.000 0.000 0.306 112 F C -0.183 175.717 175.800 0.168 0.000 1.094 112 F CA -0.678 57.396 58.000 0.124 0.000 1.254 112 F CB 0.768 39.831 39.000 0.104 0.000 1.040 112 F HN -0.055 nan 8.300 nan 0.000 0.562 113 Y N 1.541 121.944 120.300 0.172 0.000 2.720 113 Y HA 0.295 4.845 4.550 0.000 0.000 0.279 113 Y C -2.745 173.179 175.900 0.041 0.000 1.013 113 Y CA -2.541 55.611 58.100 0.088 0.000 1.170 113 Y CB 0.230 38.727 38.460 0.062 0.000 1.150 113 Y HN -0.139 nan 8.280 nan 0.000 0.596 114 P HA 0.031 nan 4.420 nan 0.000 0.267 114 P C -0.627 176.681 177.300 0.013 0.000 1.200 114 P CA -0.131 62.979 63.100 0.017 0.000 0.772 114 P CB 1.010 32.707 31.700 -0.005 0.000 0.855 115 L N 3.117 124.376 121.223 0.060 0.000 2.352 115 L HA 0.543 4.883 4.340 0.000 0.000 0.272 115 L C 0.643 177.545 176.870 0.054 0.000 1.109 115 L CA 0.684 55.574 54.840 0.083 0.000 0.952 115 L CB -0.716 41.421 42.059 0.131 0.000 1.314 115 L HN 0.781 nan 8.230 nan 0.000 0.427 116 G N 0.000 108.817 108.800 0.028 0.000 5.446 116 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 116 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 116 G CA 0.000 45.113 45.100 0.022 0.000 0.502 116 G HN 0.000 nan 8.290 nan 0.000 0.925