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 2qox_1_S DATA FIRST_RESID 1 DATA SEQUENCE METIAKHRHA RSSAQKVRLV ADLIRGKKVS QALDILTYTN KKAAVLVKKV DATA SEQUENCE LESAIANAEH NDGADIDDLK VTKIFVDEGP SMKRIMPRAK GRADRILKRT DATA SEQUENCE SHITVVVSDR 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 0.000 176.309 176.300 0.016 0.000 1.140 1 M CA 0.000 55.306 55.300 0.011 0.000 0.988 1 M CB 0.000 32.605 32.600 0.009 0.000 1.302 2 E N 1.198 121.408 120.200 0.017 0.000 1.998 2 E HA -0.056 4.294 4.350 0.000 0.000 0.196 2 E C 0.186 176.800 176.600 0.023 0.000 1.003 2 E CA 1.958 58.372 56.400 0.023 0.000 0.829 2 E CB -0.123 29.591 29.700 0.024 0.000 0.777 2 E HN 0.857 nan 8.360 nan 0.000 0.460 3 T N 1.342 115.907 114.554 0.019 0.000 2.229 3 T HA -0.160 4.190 4.350 0.000 0.000 0.536 3 T C -0.106 174.606 174.700 0.020 0.000 0.847 3 T CA 0.292 62.402 62.100 0.017 0.000 2.843 3 T CB -1.677 67.200 68.868 0.015 0.000 1.698 3 T HN 0.191 nan 8.240 nan 0.000 0.408 4 I N 1.397 121.979 120.570 0.020 0.000 3.076 4 I HA 1.000 5.170 4.170 0.000 0.000 0.313 4 I C 0.075 176.197 176.117 0.007 0.000 1.053 4 I CA -1.123 60.187 61.300 0.016 0.000 1.048 4 I CB 1.934 39.947 38.000 0.022 0.000 1.264 4 I HN 0.725 nan 8.210 nan 0.000 0.498 5 A N 1.962 124.780 122.820 -0.003 0.000 2.480 5 A HA 0.678 4.998 4.320 0.000 0.000 0.289 5 A C -0.724 176.850 177.584 -0.015 0.000 1.044 5 A CA -0.846 51.188 52.037 -0.004 0.000 0.761 5 A CB 0.993 19.997 19.000 0.007 0.000 1.289 5 A HN 0.810 nan 8.150 nan 0.000 0.401 6 K N 1.530 121.920 120.400 -0.017 0.000 2.316 6 K HA 0.669 4.989 4.320 0.000 0.000 0.234 6 K C -0.962 175.671 176.600 0.055 0.000 1.054 6 K CA -0.873 55.405 56.287 -0.016 0.000 0.879 6 K CB 1.520 33.983 32.500 -0.062 0.000 1.252 6 K HN 0.645 nan 8.250 nan 0.000 0.471 7 H N 1.008 120.065 119.070 -0.023 0.000 2.429 7 H HA 0.234 4.790 4.556 0.000 0.000 0.231 7 H C -0.871 174.513 175.328 0.092 0.000 1.416 7 H CA -0.442 55.618 56.048 0.021 0.000 1.443 7 H CB 0.406 30.173 29.762 0.007 0.000 1.591 7 H HN 0.532 nan 8.280 nan 0.000 0.507 8 R N 1.459 122.031 120.500 0.119 0.000 2.698 8 R HA 0.006 4.346 4.340 0.000 0.000 0.266 8 R C 0.065 176.607 176.300 0.402 0.000 1.026 8 R CA 0.273 56.571 56.100 0.330 0.000 1.102 8 R CB 0.215 30.580 30.300 0.108 0.000 0.978 8 R HN 0.651 nan 8.270 nan 0.000 0.436 9 H N -1.738 117.540 119.070 0.346 0.000 2.819 9 H HA -0.156 4.400 4.556 -0.000 0.000 0.323 9 H C -0.368 175.044 175.328 0.140 0.000 1.243 9 H CA 0.303 56.421 56.048 0.117 0.000 1.163 9 H CB -1.188 28.627 29.762 0.089 0.000 1.493 9 H HN 0.769 nan 8.280 nan 0.000 0.434 10 A N 1.281 124.217 122.820 0.193 0.000 2.498 10 A HA 0.131 4.451 4.320 0.000 0.000 0.239 10 A C 1.554 179.192 177.584 0.090 0.000 1.068 10 A CA -0.084 52.056 52.037 0.171 0.000 0.766 10 A CB 0.447 19.455 19.000 0.014 0.000 1.003 10 A HN 0.418 nan 8.150 nan 0.000 0.497 11 R N 0.963 121.514 120.500 0.084 0.000 2.323 11 R HA 0.038 4.378 4.340 0.000 0.000 0.198 11 R C 0.770 177.074 176.300 0.007 0.000 0.988 11 R CA 0.726 56.856 56.100 0.050 0.000 1.041 11 R CB -0.571 29.760 30.300 0.053 0.000 0.926 11 R HN 0.668 nan 8.270 nan 0.000 0.476 12 S N -0.468 115.221 115.700 -0.018 0.000 2.718 12 S HA 0.317 4.787 4.470 0.000 0.000 0.300 12 S C 1.064 175.644 174.600 -0.034 0.000 1.117 12 S CA -0.299 57.884 58.200 -0.029 0.000 1.002 12 S CB 1.399 64.573 63.200 -0.044 0.000 1.092 12 S HN 0.282 nan 8.310 nan 0.000 0.542 13 S N 2.196 117.877 115.700 -0.030 0.000 2.110 13 S HA 0.461 4.931 4.470 0.000 0.000 0.152 13 S C 1.161 175.737 174.600 -0.040 0.000 1.404 13 S CA 0.594 58.774 58.200 -0.033 0.000 2.390 13 S CB -1.000 62.187 63.200 -0.022 0.000 0.276 13 S HN 1.282 nan 8.310 nan 0.000 0.349 14 A N -0.051 122.752 122.820 -0.029 0.000 1.848 14 A HA 0.240 4.560 4.320 0.000 0.000 0.184 14 A C 1.955 179.532 177.584 -0.012 0.000 1.946 14 A CA 0.448 52.471 52.037 -0.024 0.000 1.093 14 A CB -0.872 18.116 19.000 -0.021 0.000 1.014 14 A HN 0.679 nan 8.150 nan 0.000 0.638 15 Q N 1.159 120.955 119.800 -0.007 0.000 2.585 15 Q HA -0.140 4.200 4.340 0.000 0.000 0.219 15 Q C 1.068 177.066 176.000 -0.004 0.000 0.984 15 Q CA 1.537 57.339 55.803 -0.002 0.000 0.915 15 Q CB -0.358 28.379 28.738 -0.001 0.000 0.967 15 Q HN 0.706 nan 8.270 nan 0.000 0.530 16 K N 0.353 120.746 120.400 -0.010 0.000 2.128 16 K HA 0.027 4.347 4.320 0.000 0.000 0.202 16 K C 2.187 178.777 176.600 -0.016 0.000 1.050 16 K CA 1.000 57.279 56.287 -0.013 0.000 0.966 16 K CB 0.314 32.804 32.500 -0.017 0.000 0.759 16 K HN 0.062 nan 8.250 nan 0.000 0.454 17 V N 2.240 122.141 119.914 -0.021 0.000 2.302 17 V HA -0.145 3.975 4.120 0.000 0.000 0.243 17 V C 1.937 178.024 176.094 -0.011 0.000 1.036 17 V CA 1.374 63.658 62.300 -0.027 0.000 1.020 17 V CB -0.744 31.055 31.823 -0.041 0.000 0.657 17 V HN 0.316 nan 8.190 nan 0.000 0.453 18 R N 0.827 121.327 120.500 0.001 0.000 2.362 18 R HA 0.021 4.361 4.340 0.000 0.000 0.204 18 R C 1.518 177.827 176.300 0.015 0.000 1.088 18 R CA 0.733 56.844 56.100 0.019 0.000 1.121 18 R CB -0.384 29.934 30.300 0.031 0.000 0.954 18 R HN 0.481 nan 8.270 nan 0.000 0.478 19 L N -0.852 120.375 121.223 0.006 0.000 2.642 19 L HA 0.147 4.487 4.340 0.000 0.000 0.233 19 L C 1.541 178.414 176.870 0.005 0.000 1.077 19 L CA 0.401 55.245 54.840 0.006 0.000 0.879 19 L CB 0.890 42.950 42.059 0.001 0.000 1.151 19 L HN 0.071 nan 8.230 nan 0.000 0.495 20 V N -0.694 119.220 119.914 0.001 0.000 2.908 20 V HA 0.358 4.478 4.120 0.000 0.000 0.240 20 V C 1.931 178.027 176.094 0.004 0.000 1.117 20 V CA 0.806 63.107 62.300 0.001 0.000 1.133 20 V CB 0.519 32.337 31.823 -0.008 0.000 0.857 20 V HN 0.297 nan 8.190 nan 0.000 0.478 21 A N 0.094 122.915 122.820 0.002 0.000 2.215 21 A HA -0.020 4.300 4.320 0.000 0.000 0.208 21 A C 1.067 178.666 177.584 0.026 0.000 1.296 21 A CA 1.426 53.468 52.037 0.009 0.000 0.918 21 A CB -0.794 18.208 19.000 0.003 0.000 0.806 21 A HN 0.730 nan 8.150 nan 0.000 0.490 22 D N -0.824 119.590 120.400 0.023 0.000 2.470 22 D HA 0.078 4.718 4.640 0.000 0.000 0.238 22 D C 1.600 177.914 176.300 0.023 0.000 1.054 22 D CA 0.175 54.191 54.000 0.027 0.000 0.896 22 D CB -0.112 40.702 40.800 0.023 0.000 1.118 22 D HN 0.431 nan 8.370 nan 0.000 0.497 23 L N 0.462 121.696 121.223 0.019 0.000 2.376 23 L HA 0.076 4.416 4.340 0.000 0.000 0.219 23 L C 1.734 178.616 176.870 0.020 0.000 1.133 23 L CA 0.655 55.506 54.840 0.018 0.000 0.816 23 L CB -0.471 41.599 42.059 0.018 0.000 0.933 23 L HN 0.056 nan 8.230 nan 0.000 0.449 24 I N -0.707 119.874 120.570 0.020 0.000 2.490 24 I HA -0.070 4.100 4.170 0.000 0.000 0.234 24 I C 1.345 177.477 176.117 0.025 0.000 1.066 24 I CA -0.152 61.159 61.300 0.020 0.000 1.405 24 I CB -0.213 37.797 38.000 0.016 0.000 1.191 24 I HN 0.022 nan 8.210 nan 0.000 0.433 25 R N 1.846 122.365 120.500 0.032 0.000 3.701 25 R HA -0.237 4.103 4.340 0.000 0.000 0.137 25 R C 0.749 177.068 176.300 0.032 0.000 0.381 25 R CA 0.813 56.937 56.100 0.039 0.000 0.700 25 R CB -0.914 29.412 30.300 0.044 0.000 1.380 25 R HN 0.818 nan 8.270 nan 0.000 0.416 26 G N 2.785 111.604 108.800 0.030 0.000 4.391 26 G HA2 -0.301 3.659 3.960 0.000 0.000 0.210 26 G HA3 -0.301 3.659 3.960 0.000 0.000 0.210 26 G C -0.588 174.325 174.900 0.021 0.000 1.547 26 G CA -0.061 45.054 45.100 0.025 0.000 1.103 26 G HN 0.487 nan 8.290 nan 0.000 0.637 27 K N 2.979 123.391 120.400 0.020 0.000 1.953 27 K HA -0.054 4.266 4.320 0.000 0.000 0.236 27 K C 1.230 177.841 176.600 0.018 0.000 1.294 27 K CA 1.316 57.614 56.287 0.018 0.000 1.409 27 K CB -0.528 31.983 32.500 0.019 0.000 0.816 27 K HN 0.691 nan 8.250 nan 0.000 0.419 28 K N -0.942 119.468 120.400 0.017 0.000 2.326 28 K HA -0.287 4.033 4.320 0.000 0.000 0.145 28 K C 1.308 177.918 176.600 0.016 0.000 1.453 28 K CA 1.372 57.668 56.287 0.016 0.000 0.694 28 K CB -1.274 31.235 32.500 0.015 0.000 0.547 28 K HN 0.253 nan 8.250 nan 0.000 0.982 29 V N -1.188 118.735 119.914 0.014 0.000 3.449 29 V HA -0.044 4.076 4.120 0.000 0.000 0.208 29 V C 2.210 178.311 176.094 0.010 0.000 1.269 29 V CA 1.136 63.443 62.300 0.012 0.000 1.301 29 V CB 0.103 31.933 31.823 0.011 0.000 1.306 29 V HN 0.676 nan 8.190 nan 0.000 0.531 30 S N 0.189 115.895 115.700 0.011 0.000 2.374 30 S HA -0.278 4.192 4.470 0.000 0.000 0.227 30 S C 1.923 176.533 174.600 0.016 0.000 1.037 30 S CA 1.748 59.954 58.200 0.011 0.000 1.024 30 S CB -0.292 62.916 63.200 0.013 0.000 0.861 30 S HN 0.446 nan 8.310 nan 0.000 0.456 31 Q N 0.596 120.407 119.800 0.019 0.000 2.079 31 Q HA 0.001 4.341 4.340 0.000 0.000 0.200 31 Q C 2.544 178.558 176.000 0.024 0.000 0.974 31 Q CA 1.399 57.217 55.803 0.025 0.000 0.840 31 Q CB -0.629 28.122 28.738 0.022 0.000 0.898 31 Q HN 0.565 nan 8.270 nan 0.000 0.430 32 A N 1.088 123.918 122.820 0.017 0.000 1.851 32 A HA -0.196 4.124 4.320 0.000 0.000 0.216 32 A C 2.256 179.845 177.584 0.008 0.000 1.195 32 A CA 1.563 53.608 52.037 0.014 0.000 0.622 32 A CB -0.956 18.051 19.000 0.011 0.000 0.831 32 A HN 0.362 nan 8.150 nan 0.000 0.444 33 L N -0.504 120.719 121.223 0.001 0.000 2.043 33 L HA -0.254 4.086 4.340 0.000 0.000 0.212 33 L C 2.198 179.056 176.870 -0.019 0.000 1.075 33 L CA 1.681 56.511 54.840 -0.016 0.000 0.752 33 L CB -1.119 40.928 42.059 -0.020 0.000 0.891 33 L HN 0.255 nan 8.230 nan 0.000 0.432 34 D N 0.383 120.788 120.400 0.009 0.000 2.133 34 D HA -0.208 4.432 4.640 0.000 0.000 0.192 34 D C 2.156 178.502 176.300 0.076 0.000 1.001 34 D CA 1.438 55.468 54.000 0.050 0.000 0.844 34 D CB -0.136 40.712 40.800 0.080 0.000 0.944 34 D HN 0.223 nan 8.370 nan 0.000 0.447 35 I N 0.456 121.060 120.570 0.057 0.000 2.072 35 I HA -0.208 3.962 4.170 0.000 0.000 0.235 35 I C 2.608 178.747 176.117 0.036 0.000 1.058 35 I CA 0.763 62.102 61.300 0.064 0.000 1.320 35 I CB -1.475 36.550 38.000 0.040 0.000 1.047 35 I HN 0.082 nan 8.210 nan 0.000 0.397 36 L N 1.004 122.227 121.223 0.001 0.000 2.030 36 L HA -0.325 4.015 4.340 0.000 0.000 0.222 36 L C 2.920 179.753 176.870 -0.062 0.000 1.082 36 L CA 3.246 58.071 54.840 -0.025 0.000 0.785 36 L CB -1.861 40.177 42.059 -0.035 0.000 0.895 36 L HN 0.537 nan 8.230 nan 0.000 0.439 37 T N -3.153 111.325 114.554 -0.127 0.000 2.720 37 T HA -0.272 4.078 4.350 0.000 0.000 0.268 37 T C 1.156 175.654 174.700 -0.336 0.000 1.037 37 T CA 1.211 63.140 62.100 -0.286 0.000 1.144 37 T CB -0.650 67.943 68.868 -0.457 0.000 0.864 37 T HN 0.358 nan 8.240 nan 0.000 0.444 38 Y N 2.797 123.095 120.300 -0.003 0.000 2.783 38 Y HA 0.414 4.964 4.550 -0.000 0.000 0.382 38 Y C 0.226 176.124 175.900 -0.003 0.000 1.076 38 Y CA -0.864 57.234 58.100 -0.003 0.000 1.530 38 Y CB 0.223 38.682 38.460 -0.002 0.000 1.546 38 Y HN 0.346 nan 8.280 nan 0.000 0.537 39 T N -2.283 112.331 114.554 0.101 0.000 3.523 39 T HA 0.102 4.452 4.350 0.000 0.000 0.265 39 T C -0.982 173.737 174.700 0.033 0.000 0.986 39 T CA -1.092 61.045 62.100 0.062 0.000 1.616 39 T CB -0.634 68.259 68.868 0.042 0.000 0.803 39 T HN 0.321 nan 8.240 nan 0.000 0.603 40 N N 2.686 121.409 118.700 0.040 0.000 2.429 40 N HA 0.153 4.893 4.740 0.000 0.000 0.271 40 N C -0.339 175.178 175.510 0.011 0.000 1.272 40 N CA -0.104 52.959 53.050 0.022 0.000 0.921 40 N CB 0.606 39.111 38.487 0.030 0.000 1.128 40 N HN 0.621 nan 8.380 nan 0.000 0.481 41 K N 1.882 122.282 120.400 0.000 0.000 2.429 41 K HA -0.051 4.269 4.320 0.000 0.000 0.286 41 K C -0.028 176.564 176.600 -0.014 0.000 1.592 41 K CA -0.323 55.962 56.287 -0.004 0.000 0.894 41 K CB 0.570 33.069 32.500 -0.002 0.000 1.417 41 K HN 0.476 nan 8.250 nan 0.000 0.457 42 K N 0.903 121.294 120.400 -0.015 0.000 6.280 42 K HA -0.409 3.911 4.320 0.000 0.000 0.381 42 K C 1.319 177.898 176.600 -0.036 0.000 0.627 42 K CA 3.224 59.497 56.287 -0.023 0.000 1.297 42 K CB -1.459 31.028 32.500 -0.021 0.000 0.809 42 K HN 0.580 nan 8.250 nan 0.000 0.885 43 A N 0.334 123.129 122.820 -0.041 0.000 2.001 43 A HA -0.229 4.091 4.320 0.000 0.000 0.224 43 A C 2.393 179.941 177.584 -0.061 0.000 1.203 43 A CA 4.110 56.111 52.037 -0.059 0.000 0.667 43 A CB -1.477 17.494 19.000 -0.049 0.000 0.823 43 A HN 1.072 nan 8.150 nan 0.000 0.473 44 A N -0.163 122.631 122.820 -0.043 0.000 1.873 44 A HA -0.221 4.099 4.320 0.000 0.000 0.219 44 A C 2.448 180.001 177.584 -0.052 0.000 1.269 44 A CA 3.743 55.756 52.037 -0.040 0.000 0.671 44 A CB -1.735 17.247 19.000 -0.029 0.000 0.842 44 A HN 1.443 nan 8.150 nan 0.000 0.460 45 V N -0.940 118.943 119.914 -0.051 0.000 2.277 45 V HA -0.350 3.770 4.120 0.000 0.000 0.253 45 V C 2.329 178.384 176.094 -0.066 0.000 1.067 45 V CA 2.371 64.639 62.300 -0.052 0.000 1.047 45 V CB -1.553 30.245 31.823 -0.042 0.000 0.649 45 V HN 0.535 nan 8.190 nan 0.000 0.447 46 L N 0.256 121.421 121.223 -0.098 0.000 1.924 46 L HA -0.148 4.192 4.340 0.000 0.000 0.222 46 L C 2.662 179.453 176.870 -0.131 0.000 1.081 46 L CA 2.200 56.938 54.840 -0.169 0.000 0.780 46 L CB -1.420 40.485 42.059 -0.257 0.000 0.891 46 L HN 0.311 nan 8.230 nan 0.000 0.434 47 V N 0.082 119.927 119.914 -0.115 0.000 2.252 47 V HA -0.381 3.739 4.120 0.000 0.000 0.255 47 V C 2.589 178.654 176.094 -0.049 0.000 1.071 47 V CA 2.564 64.819 62.300 -0.075 0.000 1.050 47 V CB -1.005 30.784 31.823 -0.057 0.000 0.654 47 V HN 0.490 nan 8.190 nan 0.000 0.448 48 K N 0.856 121.228 120.400 -0.047 0.000 2.030 48 K HA -0.297 4.023 4.320 0.000 0.000 0.222 48 K C 2.103 178.687 176.600 -0.027 0.000 1.056 48 K CA 2.407 58.671 56.287 -0.038 0.000 0.957 48 K CB -0.473 31.999 32.500 -0.046 0.000 0.727 48 K HN 0.485 nan 8.250 nan 0.000 0.452 49 K N -0.348 120.038 120.400 -0.023 0.000 2.002 49 K HA -0.070 4.250 4.320 0.000 0.000 0.209 49 K C 1.896 178.503 176.600 0.013 0.000 1.048 49 K CA 1.575 57.861 56.287 -0.002 0.000 0.930 49 K CB -0.196 32.312 32.500 0.014 0.000 0.714 49 K HN 0.035 nan 8.250 nan 0.000 0.438 50 V N 1.835 121.758 119.914 0.015 0.000 2.944 50 V HA -0.203 3.917 4.120 0.000 0.000 0.265 50 V C 1.895 177.993 176.094 0.007 0.000 1.125 50 V CA 1.099 63.417 62.300 0.031 0.000 1.145 50 V CB -0.560 31.273 31.823 0.017 0.000 0.725 50 V HN 0.254 nan 8.190 nan 0.000 0.510 51 L N 1.039 122.260 121.223 -0.003 0.000 2.262 51 L HA 0.089 4.429 4.340 0.000 0.000 0.197 51 L C 2.383 179.253 176.870 0.001 0.000 1.073 51 L CA 1.812 56.649 54.840 -0.004 0.000 0.800 51 L CB -0.560 41.493 42.059 -0.010 0.000 0.987 51 L HN 0.518 nan 8.230 nan 0.000 0.470 52 E N -1.541 118.658 120.200 -0.002 0.000 2.516 52 E HA -0.047 4.303 4.350 0.000 0.000 0.199 52 E C 1.234 177.837 176.600 0.005 0.000 1.069 52 E CA 0.799 57.199 56.400 0.000 0.000 0.876 52 E CB -0.117 29.579 29.700 -0.006 0.000 0.843 52 E HN 0.373 nan 8.360 nan 0.000 0.530 53 S N -0.067 115.639 115.700 0.010 0.000 2.492 53 S HA 0.215 4.685 4.470 0.000 0.000 0.218 53 S C 1.757 176.366 174.600 0.015 0.000 1.016 53 S CA 0.353 58.562 58.200 0.013 0.000 0.916 53 S CB 0.493 63.706 63.200 0.021 0.000 0.791 53 S HN 0.501 nan 8.310 nan 0.000 0.513 54 A N 1.050 123.878 122.820 0.013 0.000 1.901 54 A HA 0.243 4.563 4.320 0.000 0.000 0.210 54 A C 1.816 179.410 177.584 0.017 0.000 1.208 54 A CA 0.381 52.427 52.037 0.014 0.000 0.644 54 A CB -0.572 18.434 19.000 0.010 0.000 0.863 54 A HN 0.371 nan 8.150 nan 0.000 0.454 55 I N 0.289 120.868 120.570 0.014 0.000 2.657 55 I HA -0.194 3.976 4.170 0.000 0.000 0.261 55 I C 2.379 178.508 176.117 0.020 0.000 1.212 55 I CA 0.923 62.232 61.300 0.015 0.000 1.453 55 I CB -0.177 37.829 38.000 0.010 0.000 1.092 55 I HN 0.328 nan 8.210 nan 0.000 0.452 56 A N 0.135 122.968 122.820 0.022 0.000 1.843 56 A HA -0.168 4.152 4.320 0.000 0.000 0.213 56 A C 2.102 179.716 177.584 0.051 0.000 1.202 56 A CA 1.755 53.810 52.037 0.030 0.000 0.607 56 A CB -0.968 18.044 19.000 0.020 0.000 0.847 56 A HN 0.535 nan 8.150 nan 0.000 0.445 57 N N 0.656 119.384 118.700 0.047 0.000 2.192 57 N HA -0.148 4.592 4.740 0.000 0.000 0.188 57 N C 1.742 177.277 175.510 0.042 0.000 1.013 57 N CA 0.925 54.009 53.050 0.056 0.000 0.863 57 N CB -0.275 38.235 38.487 0.039 0.000 0.990 57 N HN 0.501 nan 8.380 nan 0.000 0.430 58 A N 0.836 123.675 122.820 0.031 0.000 2.186 58 A HA -0.153 4.167 4.320 0.000 0.000 0.219 58 A C 1.811 179.409 177.584 0.024 0.000 1.159 58 A CA 1.282 53.333 52.037 0.023 0.000 0.680 58 A CB -0.000 19.012 19.000 0.020 0.000 0.787 58 A HN 0.208 nan 8.150 nan 0.000 0.467 59 E N -1.058 119.166 120.200 0.039 0.000 2.343 59 E HA 0.037 4.387 4.350 0.000 0.000 0.223 59 E C 0.600 177.234 176.600 0.056 0.000 0.977 59 E CA -0.071 56.357 56.400 0.046 0.000 1.027 59 E CB -0.807 28.927 29.700 0.058 0.000 1.769 59 E HN 0.604 nan 8.360 nan 0.000 0.531 60 H N 2.115 121.185 119.070 0.000 0.000 3.792 60 H HA 0.067 4.623 4.556 0.000 0.000 0.229 60 H C 0.068 175.396 175.328 -0.000 0.000 1.632 60 H CA 0.726 56.774 56.048 -0.000 0.000 1.522 60 H CB -0.596 29.165 29.762 -0.001 0.000 1.822 60 H HN 0.206 nan 8.280 nan 0.000 0.672 61 N N 1.590 120.210 118.700 -0.133 0.000 2.621 61 N HA -0.132 4.608 4.740 0.000 0.000 0.369 61 N C -1.171 174.301 175.510 -0.062 0.000 0.709 61 N CA -0.254 52.736 53.050 -0.100 0.000 1.974 61 N CB -0.133 38.353 38.487 -0.002 0.000 1.260 61 N HN 0.387 nan 8.380 nan 0.000 1.899 62 D N 2.090 122.477 120.400 -0.023 0.000 2.316 62 D HA 0.444 5.084 4.640 0.000 0.000 0.245 62 D C 1.083 177.377 176.300 -0.011 0.000 1.171 62 D CA 0.815 54.806 54.000 -0.015 0.000 0.856 62 D CB 0.870 41.669 40.800 -0.002 0.000 1.090 62 D HN 0.699 nan 8.370 nan 0.000 0.476 63 G N 2.248 111.039 108.800 -0.015 0.000 2.581 63 G HA2 0.039 3.999 3.960 0.000 0.000 0.289 63 G HA3 0.039 3.999 3.960 0.000 0.000 0.289 63 G C -0.166 174.731 174.900 -0.006 0.000 1.303 63 G CA 0.238 45.332 45.100 -0.009 0.000 0.931 63 G HN 0.905 nan 8.290 nan 0.000 0.555 64 A N -2.225 120.595 122.820 0.000 0.000 2.594 64 A HA 0.773 5.093 4.320 0.000 0.000 0.307 64 A C -0.162 177.427 177.584 0.008 0.000 1.203 64 A CA 1.273 53.313 52.037 0.006 0.000 0.644 64 A CB 0.492 19.494 19.000 0.004 0.000 1.349 64 A HN 2.573 nan 8.150 nan 0.000 0.510 65 D N -2.376 118.030 120.400 0.010 0.000 10.788 65 D HA -0.114 4.526 4.640 0.000 0.000 0.346 65 D C 0.568 176.875 176.300 0.011 0.000 3.133 65 D CA 1.182 55.188 54.000 0.010 0.000 2.671 65 D CB -0.040 40.765 40.800 0.008 0.000 1.209 65 D HN 1.349 nan 8.370 nan 0.000 0.941 66 I N -1.602 118.974 120.570 0.011 0.000 4.398 66 I HA 0.160 4.330 4.170 0.000 0.000 0.310 66 I C 1.284 177.407 176.117 0.010 0.000 1.232 66 I CA 0.355 61.662 61.300 0.011 0.000 1.312 66 I CB -0.868 37.139 38.000 0.011 0.000 1.347 66 I HN 0.372 nan 8.210 nan 0.000 0.454 67 D N 3.173 123.579 120.400 0.010 0.000 2.280 67 D HA -0.179 4.461 4.640 0.000 0.000 0.206 67 D C 0.568 176.873 176.300 0.010 0.000 0.988 67 D CA 1.830 55.836 54.000 0.009 0.000 0.886 67 D CB -0.066 40.740 40.800 0.009 0.000 0.914 67 D HN 0.657 nan 8.370 nan 0.000 0.473 68 D N 0.021 120.426 120.400 0.009 0.000 2.755 68 D HA 0.125 4.765 4.640 0.000 0.000 0.257 68 D C -0.060 176.246 176.300 0.010 0.000 1.291 68 D CA -0.364 53.641 54.000 0.009 0.000 0.836 68 D CB -0.016 40.789 40.800 0.008 0.000 1.059 68 D HN -0.013 nan 8.370 nan 0.000 0.486 69 L N 0.727 121.956 121.223 0.011 0.000 2.341 69 L HA 0.531 4.871 4.340 0.000 0.000 0.267 69 L C -0.078 176.801 176.870 0.014 0.000 1.009 69 L CA -0.611 54.236 54.840 0.013 0.000 0.819 69 L CB 2.185 44.252 42.059 0.013 0.000 1.323 69 L HN 0.058 nan 8.230 nan 0.000 0.425 70 K N 0.359 120.768 120.400 0.016 0.000 2.523 70 K HA 0.499 4.819 4.320 0.000 0.000 0.257 70 K C -1.041 175.572 176.600 0.021 0.000 0.932 70 K CA -0.845 55.453 56.287 0.017 0.000 0.812 70 K CB 2.180 34.690 32.500 0.017 0.000 1.326 70 K HN 0.238 nan 8.250 nan 0.000 0.433 71 V N 4.551 124.479 119.914 0.022 0.000 2.399 71 V HA -0.068 4.052 4.120 0.000 0.000 0.245 71 V C 0.982 177.097 176.094 0.036 0.000 1.089 71 V CA 0.962 63.279 62.300 0.028 0.000 1.196 71 V CB -1.061 30.778 31.823 0.027 0.000 1.221 71 V HN 0.989 nan 8.190 nan 0.000 0.482 72 T N 3.903 118.479 114.554 0.038 0.000 2.652 72 T HA -0.058 4.292 4.350 0.000 0.000 0.267 72 T C 0.787 175.522 174.700 0.059 0.000 1.039 72 T CA 1.094 63.219 62.100 0.042 0.000 1.153 72 T CB -0.012 68.880 68.868 0.039 0.000 0.863 72 T HN 0.505 nan 8.240 nan 0.000 0.428 73 K N 0.236 120.687 120.400 0.085 0.000 2.502 73 K HA 0.775 5.095 4.320 0.000 0.000 0.257 73 K C -1.452 175.254 176.600 0.177 0.000 0.938 73 K CA -1.137 55.234 56.287 0.141 0.000 0.819 73 K CB 2.742 35.347 32.500 0.175 0.000 1.333 73 K HN 0.258 nan 8.250 nan 0.000 0.434 74 I N 2.294 123.014 120.570 0.250 0.000 2.775 74 I HA 0.705 4.875 4.170 0.000 0.000 0.295 74 I C -2.092 174.237 176.117 0.353 0.000 1.287 74 I CA -0.560 60.848 61.300 0.180 0.000 1.029 74 I CB 1.529 39.574 38.000 0.076 0.000 1.282 74 I HN 0.550 nan 8.210 nan 0.000 0.426 75 F N 6.230 126.191 119.950 0.018 0.000 2.714 75 F HA 0.610 5.137 4.527 -0.000 0.000 0.313 75 F C -1.655 174.162 175.800 0.029 0.000 1.104 75 F CA -1.116 56.896 58.000 0.019 0.000 1.005 75 F CB -0.081 38.930 39.000 0.018 0.000 1.268 75 F HN 0.399 nan 8.300 nan 0.000 0.449 76 V N -0.669 119.299 119.914 0.091 0.000 2.769 76 V HA 0.941 5.061 4.120 0.000 0.000 0.312 76 V C -1.333 174.834 176.094 0.121 0.000 1.058 76 V CA -0.453 61.862 62.300 0.026 0.000 0.952 76 V CB 1.938 33.761 31.823 0.000 0.000 1.019 76 V HN 0.810 nan 8.190 nan 0.000 0.445 77 D N 1.310 121.769 120.400 0.099 0.000 2.896 77 D HA 0.375 5.015 4.640 0.000 0.000 0.241 77 D C -0.856 175.443 176.300 -0.003 0.000 1.188 77 D CA -0.431 53.633 54.000 0.107 0.000 0.879 77 D CB 1.637 42.556 40.800 0.198 0.000 1.553 77 D HN 0.791 nan 8.370 nan 0.000 0.515 78 E N 0.982 121.171 120.200 -0.019 0.000 2.900 78 E HA 0.249 4.599 4.350 0.000 0.000 0.259 78 E C 0.473 176.975 176.600 -0.164 0.000 0.918 78 E CA 0.327 56.681 56.400 -0.076 0.000 0.960 78 E CB 0.399 30.078 29.700 -0.035 0.000 0.908 78 E HN 0.460 nan 8.360 nan 0.000 0.511 79 G N 3.688 112.313 108.800 -0.292 0.000 2.552 79 G HA2 0.390 4.350 3.960 0.000 0.000 0.324 79 G HA3 0.390 4.350 3.960 0.000 0.000 0.324 79 G C -2.551 172.205 174.900 -0.240 0.000 1.217 79 G CA -1.644 43.175 45.100 -0.469 0.000 0.989 79 G HN 0.264 nan 8.290 nan 0.000 0.490 80 P HA 0.069 nan 4.420 nan 0.000 0.256 80 P C 0.204 177.481 177.300 -0.038 0.000 1.189 80 P CA 0.147 63.205 63.100 -0.070 0.000 0.808 80 P CB 0.257 31.953 31.700 -0.007 0.000 0.793 81 S N 3.830 119.515 115.700 -0.026 0.000 2.601 81 S HA 0.455 4.925 4.470 0.000 0.000 0.271 81 S C 0.170 174.775 174.600 0.008 0.000 1.305 81 S CA -0.799 57.394 58.200 -0.012 0.000 1.022 81 S CB 0.605 63.796 63.200 -0.015 0.000 0.940 81 S HN 0.248 nan 8.310 nan 0.000 0.525 82 M N 2.945 122.552 119.600 0.012 0.000 2.113 82 M HA 0.311 4.791 4.480 0.000 0.000 0.352 82 M C -0.122 176.184 176.300 0.011 0.000 1.170 82 M CA -0.646 54.664 55.300 0.017 0.000 1.053 82 M CB 1.012 33.624 32.600 0.021 0.000 1.601 82 M HN 0.505 nan 8.290 nan 0.000 0.459 83 K N 3.193 123.599 120.400 0.011 0.000 2.326 83 K HA 0.424 4.744 4.320 0.000 0.000 0.275 83 K C -0.343 176.261 176.600 0.007 0.000 1.018 83 K CA -0.037 56.255 56.287 0.008 0.000 0.962 83 K CB 0.993 33.498 32.500 0.008 0.000 0.953 83 K HN 0.597 nan 8.250 nan 0.000 0.475 84 R N 0.887 121.391 120.500 0.005 0.000 2.810 84 R HA 0.576 4.916 4.340 0.000 0.000 0.266 84 R C -0.933 175.370 176.300 0.004 0.000 1.061 84 R CA -0.630 55.472 56.100 0.005 0.000 0.943 84 R CB 1.259 31.562 30.300 0.005 0.000 1.237 84 R HN 0.590 nan 8.270 nan 0.000 0.459 85 I N 1.015 121.587 120.570 0.003 0.000 2.530 85 I HA 0.503 4.673 4.170 0.000 0.000 0.297 85 I C -0.695 175.424 176.117 0.002 0.000 1.011 85 I CA -0.846 60.456 61.300 0.003 0.000 1.107 85 I CB 2.044 40.046 38.000 0.003 0.000 1.285 85 I HN 0.255 nan 8.210 nan 0.000 0.436 86 M N 6.333 125.934 119.600 0.002 0.000 2.035 86 M HA 0.420 4.900 4.480 0.000 0.000 0.286 86 M C -2.740 173.561 176.300 0.001 0.000 0.907 86 M CA -2.437 52.864 55.300 0.002 0.000 0.935 86 M CB 1.536 34.136 32.600 0.001 0.000 1.557 86 M HN 0.117 nan 8.290 nan 0.000 0.426 87 P HA 0.155 nan 4.420 nan 0.000 0.260 87 P C -0.728 176.573 177.300 0.001 0.000 1.207 87 P CA 0.147 63.248 63.100 0.001 0.000 0.780 87 P CB 0.333 32.033 31.700 0.001 0.000 0.789 88 R N 3.242 123.743 120.500 0.001 0.000 2.589 88 R HA 0.679 5.019 4.340 0.000 0.000 0.293 88 R C -0.289 176.012 176.300 0.001 0.000 0.963 88 R CA -1.063 55.038 56.100 0.001 0.000 0.905 88 R CB 0.822 31.123 30.300 0.001 0.000 1.144 88 R HN 0.453 nan 8.270 nan 0.000 0.459 89 A N 2.823 125.643 122.820 0.001 0.000 2.624 89 A HA 0.007 4.327 4.320 0.000 0.000 0.231 89 A C -0.301 177.283 177.584 0.001 0.000 1.034 89 A CA 0.906 52.943 52.037 0.001 0.000 0.754 89 A CB -0.240 18.761 19.000 0.001 0.000 0.953 89 A HN 0.810 nan 8.150 nan 0.000 0.509 90 K N 0.741 121.142 120.400 0.001 0.000 3.200 90 K HA -0.200 4.120 4.320 0.000 0.000 0.272 90 K C 1.111 177.712 176.600 0.001 0.000 1.150 90 K CA 0.851 57.138 56.287 0.001 0.000 0.801 90 K CB -2.199 30.301 32.500 0.001 0.000 1.269 90 K HN 2.474 nan 8.250 nan 0.000 0.500 91 G N 0.155 108.956 108.800 0.001 0.000 2.451 91 G HA2 -0.444 3.516 3.960 0.000 0.000 0.253 91 G HA3 -0.444 3.516 3.960 0.000 0.000 0.253 91 G C 0.375 175.276 174.900 0.001 0.000 1.033 91 G CA 0.979 46.080 45.100 0.001 0.000 0.633 91 G HN 0.453 nan 8.290 nan 0.000 0.537 92 R N 0.976 121.476 120.500 0.001 0.000 2.740 92 R HA 0.440 4.780 4.340 0.000 0.000 0.263 92 R C 0.511 176.812 176.300 0.001 0.000 0.997 92 R CA 0.763 56.864 56.100 0.001 0.000 1.108 92 R CB 0.262 30.563 30.300 0.001 0.000 0.969 92 R HN 0.846 nan 8.270 nan 0.000 0.431 93 A N 1.541 124.362 122.820 0.001 0.000 2.423 93 A HA 0.520 4.840 4.320 0.000 0.000 0.304 93 A C -1.219 176.366 177.584 0.001 0.000 1.104 93 A CA -0.855 51.183 52.037 0.001 0.000 0.757 93 A CB 1.599 20.600 19.000 0.002 0.000 1.313 93 A HN 0.619 nan 8.150 nan 0.000 0.423 94 D N -0.829 119.572 120.400 0.001 0.000 2.450 94 D HA 0.479 5.119 4.640 0.000 0.000 0.238 94 D C 0.846 177.146 176.300 0.002 0.000 1.020 94 D CA -0.551 53.450 54.000 0.001 0.000 1.010 94 D CB 1.911 42.712 40.800 0.001 0.000 1.342 94 D HN 0.442 nan 8.370 nan 0.000 0.530 95 R N 0.594 121.095 120.500 0.002 0.000 2.057 95 R HA 0.136 4.476 4.340 0.000 0.000 0.229 95 R C 0.524 176.825 176.300 0.002 0.000 1.136 95 R CA 0.501 56.602 56.100 0.002 0.000 0.952 95 R CB -0.656 29.644 30.300 0.001 0.000 0.848 95 R HN 0.659 nan 8.270 nan 0.000 0.430 96 I N 1.494 122.064 120.570 0.001 0.000 6.313 96 I HA -0.241 3.929 4.170 0.000 0.000 0.126 96 I C -1.513 174.605 176.117 0.001 0.000 1.413 96 I CA -0.047 61.254 61.300 0.001 0.000 2.511 96 I CB 0.120 38.120 38.000 0.001 0.000 2.664 96 I HN 0.040 nan 8.210 nan 0.000 0.292 97 L N 8.667 129.890 121.223 -0.000 0.000 2.331 97 L HA 0.513 4.853 4.340 0.000 0.000 0.275 97 L C 0.316 177.185 176.870 -0.002 0.000 1.022 97 L CA -0.293 54.547 54.840 -0.000 0.000 0.812 97 L CB 1.505 43.562 42.059 -0.002 0.000 1.257 97 L HN 0.505 nan 8.230 nan 0.000 0.435 98 K N 2.944 123.344 120.400 -0.000 0.000 2.606 98 K HA 0.296 4.616 4.320 0.000 0.000 0.196 98 K C -0.334 176.263 176.600 -0.005 0.000 1.048 98 K CA -0.522 55.765 56.287 -0.001 0.000 1.017 98 K CB 1.037 33.540 32.500 0.005 0.000 1.413 98 K HN 0.544 nan 8.250 nan 0.000 0.568 99 R N 0.251 120.742 120.500 -0.014 0.000 2.643 99 R HA 0.186 4.526 4.340 0.000 0.000 0.270 99 R C 0.383 176.658 176.300 -0.042 0.000 1.061 99 R CA -0.179 55.902 56.100 -0.030 0.000 1.107 99 R CB -0.005 30.274 30.300 -0.035 0.000 0.999 99 R HN 0.230 nan 8.270 nan 0.000 0.460 100 T N -1.028 113.480 114.554 -0.077 0.000 2.855 100 T HA 0.664 5.014 4.350 0.000 0.000 0.275 100 T C -0.021 174.571 174.700 -0.180 0.000 1.022 100 T CA -0.666 61.372 62.100 -0.103 0.000 0.977 100 T CB 1.317 70.119 68.868 -0.109 0.000 1.559 100 T HN 0.767 nan 8.240 nan 0.000 0.600 101 S N -1.055 114.499 115.700 -0.243 0.000 2.611 101 S HA 0.501 4.971 4.470 0.000 0.000 0.268 101 S C -1.854 172.551 174.600 -0.326 0.000 1.156 101 S CA -1.080 56.954 58.200 -0.278 0.000 0.817 101 S CB 1.044 64.174 63.200 -0.115 0.000 1.122 101 S HN 0.852 nan 8.310 nan 0.000 0.466 102 H N 0.693 119.742 119.070 -0.034 0.000 2.791 102 H HA 0.459 5.015 4.556 0.000 0.000 0.272 102 H C -0.804 174.470 175.328 -0.090 0.000 1.188 102 H CA -0.594 55.430 56.048 -0.040 0.000 1.436 102 H CB 0.265 29.995 29.762 -0.053 0.000 1.467 102 H HN 0.492 nan 8.280 nan 0.000 0.500 103 I N 2.929 123.527 120.570 0.047 0.000 2.517 103 I HA 0.018 4.188 4.170 0.000 0.000 0.285 103 I C 0.262 176.289 176.117 -0.151 0.000 1.106 103 I CA 0.557 61.815 61.300 -0.070 0.000 1.402 103 I CB 0.460 38.425 38.000 -0.058 0.000 1.399 103 I HN 0.297 nan 8.210 nan 0.000 0.535 104 T N 6.161 120.484 114.554 -0.385 0.000 2.791 104 T HA 0.449 4.799 4.350 0.000 0.000 0.288 104 T C -0.129 174.354 174.700 -0.362 0.000 0.999 104 T CA -0.517 61.285 62.100 -0.496 0.000 0.952 104 T CB 1.375 69.598 68.868 -1.076 0.000 0.938 104 T HN 0.172 nan 8.240 nan 0.000 0.444 105 V N 3.423 123.242 119.914 -0.158 0.000 2.532 105 V HA 0.647 4.767 4.120 0.000 0.000 0.295 105 V C -0.219 175.867 176.094 -0.014 0.000 1.041 105 V CA -0.800 61.462 62.300 -0.064 0.000 0.926 105 V CB 1.885 33.688 31.823 -0.032 0.000 0.992 105 V HN 0.689 nan 8.190 nan 0.000 0.457 106 V N 4.530 124.462 119.914 0.030 0.000 2.462 106 V HA 0.379 4.499 4.120 0.000 0.000 0.288 106 V C -0.258 175.861 176.094 0.042 0.000 1.020 106 V CA -0.498 61.833 62.300 0.052 0.000 0.857 106 V CB 1.619 33.502 31.823 0.100 0.000 1.013 106 V HN 0.648 nan 8.190 nan 0.000 0.431 107 V N 4.210 124.142 119.914 0.030 0.000 2.716 107 V HA 0.928 5.048 4.120 0.000 0.000 0.304 107 V C 0.149 176.258 176.094 0.025 0.000 1.053 107 V CA 0.705 63.020 62.300 0.025 0.000 0.984 107 V CB 2.115 33.950 31.823 0.019 0.000 1.021 107 V HN 1.040 nan 8.190 nan 0.000 0.467 108 S N 2.314 118.027 115.700 0.022 0.000 2.815 108 S HA 0.400 4.870 4.470 0.000 0.000 0.296 108 S C -0.123 174.487 174.600 0.016 0.000 1.224 108 S CA 0.341 58.553 58.200 0.019 0.000 0.938 108 S CB 1.067 64.280 63.200 0.022 0.000 1.285 108 S HN 0.834 nan 8.310 nan 0.000 0.549 109 D N 0.239 120.647 120.400 0.014 0.000 2.355 109 D HA 0.362 5.002 4.640 0.000 0.000 0.233 109 D C 0.934 177.241 176.300 0.012 0.000 0.997 109 D CA 0.326 54.333 54.000 0.012 0.000 0.920 109 D CB 0.208 41.013 40.800 0.009 0.000 1.063 109 D HN 0.353 nan 8.370 nan 0.000 0.465 110 R N 0.000 120.507 120.500 0.012 0.000 2.786 110 R HA 0.000 4.340 4.340 0.000 0.000 0.208 110 R CA 0.000 56.107 56.100 0.011 0.000 0.921 110 R CB 0.000 30.305 30.300 0.009 0.000 0.687 110 R HN 0.000 nan 8.270 nan 0.000 0.535