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 3kaw_1_A DATA FIRST_RESID 32 DATA SEQUENCE APEERCRLAA QACIRACERY LALCTESSRE QRQHAGDCAD LCRLAALLLE DATA SEQUENCE RRSPWAPAAC ELAARYALAC AERCDGDEPL ERECAGACRR FVEACRPLL 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 32 A HA 0.000 nan 4.320 nan 0.000 0.244 32 A C 0.000 177.589 177.584 0.008 0.000 1.274 32 A CA 0.000 52.041 52.037 0.007 0.000 0.836 32 A CB 0.000 19.005 19.000 0.008 0.000 0.831 33 P HA -0.135 nan 4.420 nan 0.000 0.221 33 P C 0.866 178.173 177.300 0.011 0.000 1.150 33 P CA 1.317 64.419 63.100 0.004 0.000 0.800 33 P CB 0.363 32.062 31.700 -0.002 0.000 0.787 34 E N 0.218 120.428 120.200 0.016 0.000 2.072 34 E HA -0.189 4.162 4.350 0.000 0.000 0.191 34 E C 2.111 178.732 176.600 0.036 0.000 0.985 34 E CA 0.917 57.334 56.400 0.027 0.000 0.801 34 E CB -0.239 29.476 29.700 0.025 0.000 0.750 34 E HN 0.209 nan 8.360 nan 0.000 0.452 35 E N 1.643 121.859 120.200 0.028 0.000 2.110 35 E HA -0.198 4.152 4.350 0.000 0.000 0.193 35 E C 1.986 178.609 176.600 0.037 0.000 0.988 35 E CA 1.225 57.643 56.400 0.030 0.000 0.804 35 E CB -0.087 29.625 29.700 0.021 0.000 0.745 35 E HN 0.086 nan 8.360 nan 0.000 0.458 36 R N -0.547 119.973 120.500 0.032 0.000 2.096 36 R HA -0.118 4.222 4.340 0.000 0.000 0.235 36 R C 2.498 178.831 176.300 0.056 0.000 1.127 36 R CA 1.539 57.659 56.100 0.035 0.000 0.968 36 R CB -0.838 29.473 30.300 0.019 0.000 0.861 36 R HN 0.417 nan 8.270 nan 0.000 0.440 37 C N 0.433 119.768 119.300 0.058 0.000 2.466 37 C HA 0.045 4.505 4.460 0.000 0.000 0.278 37 C C 2.869 177.972 174.990 0.187 0.000 1.288 37 C CA 0.716 59.792 59.018 0.097 0.000 1.722 37 C CB -0.915 26.857 27.740 0.054 0.000 2.017 37 C HN 0.550 nan 8.230 nan 0.000 0.488 38 R N -0.182 120.394 120.500 0.127 0.000 2.081 38 R HA -0.098 4.242 4.340 0.000 0.000 0.235 38 R C 2.110 178.465 176.300 0.092 0.000 1.131 38 R CA 1.569 57.736 56.100 0.111 0.000 0.960 38 R CB -0.475 29.866 30.300 0.068 0.000 0.856 38 R HN 0.455 nan 8.270 nan 0.000 0.436 39 L N 0.706 121.975 121.223 0.077 0.000 2.042 39 L HA -0.122 4.218 4.340 0.000 0.000 0.210 39 L C 2.391 179.308 176.870 0.078 0.000 1.076 39 L CA 2.158 57.034 54.840 0.060 0.000 0.749 39 L CB -0.750 41.338 42.059 0.048 0.000 0.893 39 L HN 0.285 nan 8.230 nan 0.000 0.432 40 A N -1.427 121.470 122.820 0.128 0.000 2.014 40 A HA -0.004 4.316 4.320 0.000 0.000 0.218 40 A C 2.403 180.103 177.584 0.192 0.000 1.163 40 A CA 1.363 53.504 52.037 0.174 0.000 0.652 40 A CB -0.731 18.402 19.000 0.221 0.000 0.808 40 A HN 0.426 nan 8.150 nan 0.000 0.449 41 A N -1.115 121.815 122.820 0.183 0.000 1.929 41 A HA -0.104 4.216 4.320 0.000 0.000 0.216 41 A C 2.108 179.613 177.584 -0.132 0.000 1.176 41 A CA 1.810 53.757 52.037 -0.150 0.000 0.628 41 A CB -0.411 18.521 19.000 -0.112 0.000 0.816 41 A HN 0.443 nan 8.150 nan 0.000 0.444 42 Q N -0.208 119.573 119.800 -0.031 0.000 2.084 42 Q HA -0.036 4.304 4.340 0.000 0.000 0.202 42 Q C 2.221 178.207 176.000 -0.024 0.000 0.978 42 Q CA 2.006 57.792 55.803 -0.027 0.000 0.844 42 Q CB -0.614 28.125 28.738 0.001 0.000 0.898 42 Q HN 0.612 nan 8.270 nan 0.000 0.426 43 A N -0.759 122.060 122.820 -0.001 0.000 1.930 43 A HA -0.195 4.125 4.320 0.000 0.000 0.217 43 A C 2.412 179.991 177.584 -0.008 0.000 1.175 43 A CA 1.450 53.491 52.037 0.007 0.000 0.627 43 A CB -1.262 17.755 19.000 0.029 0.000 0.815 43 A HN 0.594 nan 8.150 nan 0.000 0.443 44 C N -0.427 118.853 119.300 -0.033 0.000 2.425 44 C HA -0.047 4.413 4.460 0.000 0.000 0.277 44 C C 2.551 177.497 174.990 -0.074 0.000 1.280 44 C CA 1.027 60.009 59.018 -0.060 0.000 1.744 44 C CB -1.414 26.240 27.740 -0.144 0.000 1.989 44 C HN 0.592 nan 8.230 nan 0.000 0.491 45 I N 0.286 120.800 120.570 -0.094 0.000 2.179 45 I HA -0.173 3.997 4.170 0.000 0.000 0.242 45 I C 2.874 178.975 176.117 -0.026 0.000 1.088 45 I CA 1.606 62.865 61.300 -0.069 0.000 1.357 45 I CB -0.558 37.398 38.000 -0.073 0.000 1.051 45 I HN 0.274 nan 8.210 nan 0.000 0.409 46 R N 0.754 121.244 120.500 -0.017 0.000 2.080 46 R HA -0.178 4.162 4.340 0.000 0.000 0.236 46 R C 2.473 178.783 176.300 0.017 0.000 1.137 46 R CA 1.864 57.966 56.100 0.002 0.000 0.943 46 R CB -0.591 29.712 30.300 0.005 0.000 0.846 46 R HN 0.406 nan 8.270 nan 0.000 0.431 47 A N 0.153 122.982 122.820 0.015 0.000 1.883 47 A HA -0.231 4.089 4.320 0.000 0.000 0.217 47 A C 2.424 180.042 177.584 0.056 0.000 1.186 47 A CA 1.786 53.841 52.037 0.030 0.000 0.624 47 A CB -1.087 17.920 19.000 0.012 0.000 0.822 47 A HN 0.534 nan 8.150 nan 0.000 0.444 48 C N -0.615 118.706 119.300 0.035 0.000 2.413 48 C HA -0.117 4.343 4.460 0.000 0.000 0.276 48 C C 2.687 177.753 174.990 0.126 0.000 1.236 48 C CA 1.235 60.294 59.018 0.070 0.000 1.735 48 C CB -1.420 26.336 27.740 0.026 0.000 2.031 48 C HN 0.690 nan 8.230 nan 0.000 0.474 49 E N 0.259 120.500 120.200 0.070 0.000 2.051 49 E HA -0.187 4.163 4.350 0.000 0.000 0.192 49 E C 2.383 179.021 176.600 0.064 0.000 0.991 49 E CA 0.971 57.405 56.400 0.056 0.000 0.799 49 E CB -0.252 29.463 29.700 0.026 0.000 0.748 49 E HN 0.584 nan 8.360 nan 0.000 0.449 50 R N -0.199 120.343 120.500 0.070 0.000 2.120 50 R HA -0.158 4.182 4.340 0.000 0.000 0.234 50 R C 2.236 178.591 176.300 0.090 0.000 1.123 50 R CA 1.191 57.328 56.100 0.063 0.000 0.975 50 R CB -0.284 30.052 30.300 0.059 0.000 0.866 50 R HN 0.274 nan 8.270 nan 0.000 0.446 51 Y N 2.085 122.386 120.300 0.001 0.000 2.092 51 Y HA -0.215 4.334 4.550 -0.001 0.000 0.282 51 Y C 2.032 177.933 175.900 0.001 0.000 1.126 51 Y CA 1.671 59.773 58.100 0.003 0.000 1.111 51 Y CB -0.484 37.979 38.460 0.006 0.000 0.987 51 Y HN -0.035 nan 8.280 nan 0.000 0.489 52 L N 0.091 121.326 121.223 0.019 0.000 2.353 52 L HA 0.096 4.436 4.340 0.000 0.000 0.220 52 L C 2.049 178.853 176.870 -0.109 0.000 1.133 52 L CA 1.879 56.656 54.840 -0.106 0.000 0.798 52 L CB -1.607 40.483 42.059 0.050 0.000 0.922 52 L HN 0.208 nan 8.230 nan 0.000 0.445 53 A N -0.688 122.095 122.820 -0.062 0.000 1.956 53 A HA 0.262 4.582 4.320 0.000 0.000 0.212 53 A C 1.995 179.539 177.584 -0.067 0.000 1.188 53 A CA 0.870 52.876 52.037 -0.050 0.000 0.675 53 A CB -0.292 18.697 19.000 -0.018 0.000 0.845 53 A HN 0.334 nan 8.150 nan 0.000 0.455 54 L N -0.991 120.188 121.223 -0.073 0.000 2.470 54 L HA 0.215 4.555 4.340 0.000 0.000 0.219 54 L C 1.241 178.049 176.870 -0.103 0.000 1.071 54 L CA -0.101 54.700 54.840 -0.065 0.000 0.850 54 L CB -1.031 41.012 42.059 -0.026 0.000 1.040 54 L HN 0.446 nan 8.230 nan 0.000 0.475 55 C N 1.007 120.191 119.300 -0.193 0.000 2.662 55 C HA 0.266 4.726 4.460 0.000 0.000 0.420 55 C C 1.930 176.799 174.990 -0.202 0.000 1.314 55 C CA 0.655 59.531 59.018 -0.237 0.000 1.963 55 C CB -0.014 27.405 27.740 -0.534 0.000 2.686 55 C HN 0.690 nan 8.230 nan 0.000 0.609 56 T N 0.311 114.789 114.554 -0.126 0.000 3.040 56 T HA 0.252 4.602 4.350 0.000 0.000 0.266 56 T C 0.716 175.371 174.700 -0.076 0.000 1.005 56 T CA 0.115 62.160 62.100 -0.093 0.000 0.906 56 T CB -0.144 68.689 68.868 -0.057 0.000 1.082 56 T HN 0.856 nan 8.240 nan 0.000 0.531 57 E N 1.860 122.011 120.200 -0.082 0.000 2.526 57 E HA 0.162 4.512 4.350 0.000 0.000 0.208 57 E C 0.520 177.094 176.600 -0.044 0.000 0.997 57 E CA -0.201 56.172 56.400 -0.044 0.000 0.961 57 E CB 0.627 30.319 29.700 -0.013 0.000 1.030 57 E HN 0.588 nan 8.360 nan 0.000 0.483 58 S N 1.357 116.993 115.700 -0.107 0.000 2.568 58 S HA 0.125 4.595 4.470 0.000 0.000 0.282 58 S C 0.500 175.080 174.600 -0.034 0.000 1.338 58 S CA -0.543 57.610 58.200 -0.078 0.000 1.045 58 S CB 1.103 64.151 63.200 -0.254 0.000 0.873 58 S HN 0.133 nan 8.310 nan 0.000 0.516 59 S N 2.336 118.040 115.700 0.006 0.000 2.738 59 S HA 0.438 4.909 4.470 0.000 0.000 0.284 59 S C 1.017 175.620 174.600 0.006 0.000 1.146 59 S CA -0.985 57.215 58.200 -0.000 0.000 0.997 59 S CB 1.008 64.209 63.200 0.000 0.000 1.081 59 S HN 0.855 nan 8.310 nan 0.000 0.553 60 R N 0.428 120.931 120.500 0.005 0.000 2.073 60 R HA -0.091 4.249 4.340 0.000 0.000 0.234 60 R C 2.078 178.397 176.300 0.032 0.000 1.134 60 R CA 1.834 57.943 56.100 0.014 0.000 0.952 60 R CB -0.445 29.862 30.300 0.011 0.000 0.850 60 R HN 0.826 nan 8.270 nan 0.000 0.433 61 E N -0.003 120.210 120.200 0.022 0.000 2.153 61 E HA -0.219 4.131 4.350 0.000 0.000 0.194 61 E C 2.062 178.661 176.600 -0.001 0.000 0.988 61 E CA 1.096 57.514 56.400 0.030 0.000 0.811 61 E CB 0.071 29.762 29.700 -0.015 0.000 0.746 61 E HN 0.522 nan 8.360 nan 0.000 0.466 62 Q N 0.007 119.802 119.800 -0.009 0.000 2.172 62 Q HA -0.083 4.257 4.340 0.000 0.000 0.200 62 Q C 2.117 178.233 176.000 0.192 0.000 0.964 62 Q CA 0.701 56.531 55.803 0.044 0.000 0.855 62 Q CB 0.004 28.828 28.738 0.144 0.000 0.918 62 Q HN 0.040 nan 8.270 nan 0.000 0.444 63 R N 0.470 121.056 120.500 0.143 0.000 2.090 63 R HA -0.119 4.221 4.340 0.000 0.000 0.228 63 R C 2.408 178.780 176.300 0.120 0.000 1.110 63 R CA 1.118 57.294 56.100 0.127 0.000 0.973 63 R CB 0.056 30.384 30.300 0.046 0.000 0.869 63 R HN 0.183 nan 8.270 nan 0.000 0.440 64 Q N 0.059 119.931 119.800 0.119 0.000 2.046 64 Q HA -0.205 4.135 4.340 0.000 0.000 0.200 64 Q C 1.637 177.715 176.000 0.130 0.000 0.975 64 Q CA 1.717 57.581 55.803 0.102 0.000 0.836 64 Q CB -0.223 28.578 28.738 0.104 0.000 0.896 64 Q HN 0.618 nan 8.270 nan 0.000 0.428 65 H N -0.263 118.817 119.070 0.017 0.000 2.290 65 H HA -0.134 4.423 4.556 0.002 0.000 0.298 65 H C 1.976 177.312 175.328 0.013 0.000 1.087 65 H CA 1.303 57.356 56.048 0.009 0.000 1.291 65 H CB 0.154 29.930 29.762 0.023 0.000 1.369 65 H HN 0.458 nan 8.280 nan 0.000 0.492 66 A N 0.749 123.683 122.820 0.190 0.000 1.933 66 A HA -0.103 4.217 4.320 0.000 0.000 0.218 66 A C 2.712 180.347 177.584 0.084 0.000 1.175 66 A CA 1.522 53.636 52.037 0.129 0.000 0.628 66 A CB -1.024 18.124 19.000 0.247 0.000 0.814 66 A HN 0.493 nan 8.150 nan 0.000 0.444 67 G N -0.352 108.495 108.800 0.078 0.000 2.394 67 G HA2 -0.173 3.787 3.960 0.000 0.000 0.215 67 G HA3 -0.173 3.787 3.960 0.000 0.000 0.215 67 G C 1.118 176.016 174.900 -0.003 0.000 1.165 67 G CA 1.143 46.264 45.100 0.034 0.000 0.784 67 G HN 0.436 nan 8.290 nan 0.000 0.535 68 D N -0.222 120.164 120.400 -0.023 0.000 2.117 68 D HA -0.105 4.535 4.640 0.000 0.000 0.198 68 D C 2.391 178.652 176.300 -0.065 0.000 0.982 68 D CA 0.940 54.895 54.000 -0.075 0.000 0.828 68 D CB -0.671 40.035 40.800 -0.157 0.000 0.967 68 D HN 0.271 nan 8.370 nan 0.000 0.464 69 C N 0.986 120.264 119.300 -0.037 0.000 2.425 69 C HA -0.009 4.451 4.460 0.000 0.000 0.277 69 C C 2.828 177.786 174.990 -0.055 0.000 1.280 69 C CA 1.332 60.338 59.018 -0.020 0.000 1.744 69 C CB -1.060 26.687 27.740 0.011 0.000 1.989 69 C HN 0.315 nan 8.230 nan 0.000 0.491 70 A N 0.422 123.218 122.820 -0.041 0.000 1.877 70 A HA -0.174 4.146 4.320 0.000 0.000 0.216 70 A C 1.943 179.491 177.584 -0.060 0.000 1.186 70 A CA 2.245 54.250 52.037 -0.053 0.000 0.620 70 A CB -0.792 18.195 19.000 -0.021 0.000 0.822 70 A HN 0.649 nan 8.150 nan 0.000 0.443 71 D N -0.009 120.365 120.400 -0.043 0.000 2.117 71 D HA -0.104 4.536 4.640 0.000 0.000 0.197 71 D C 1.990 178.267 176.300 -0.037 0.000 0.987 71 D CA 1.037 55.015 54.000 -0.037 0.000 0.829 71 D CB -0.340 40.442 40.800 -0.031 0.000 0.961 71 D HN 0.451 nan 8.370 nan 0.000 0.460 72 L N 0.251 121.451 121.223 -0.038 0.000 2.017 72 L HA -0.192 4.148 4.340 0.000 0.000 0.208 72 L C 2.659 179.501 176.870 -0.047 0.000 1.073 72 L CA 0.911 55.745 54.840 -0.010 0.000 0.745 72 L CB -0.366 41.714 42.059 0.034 0.000 0.894 72 L HN 0.115 nan 8.230 nan 0.000 0.432 73 C N -0.971 118.238 119.300 -0.151 0.000 2.432 73 C HA -0.101 4.359 4.460 0.000 0.000 0.280 73 C C 2.934 177.822 174.990 -0.169 0.000 1.353 73 C CA 0.353 59.186 59.018 -0.309 0.000 1.766 73 C CB -0.876 26.553 27.740 -0.519 0.000 1.924 73 C HN 0.425 nan 8.230 nan 0.000 0.509 74 R N 0.925 121.366 120.500 -0.099 0.000 2.061 74 R HA -0.070 4.270 4.340 0.000 0.000 0.230 74 R C 2.270 178.559 176.300 -0.019 0.000 1.140 74 R CA 1.284 57.353 56.100 -0.053 0.000 0.940 74 R CB -0.750 29.528 30.300 -0.036 0.000 0.839 74 R HN 0.386 nan 8.270 nan 0.000 0.429 75 L N 0.448 121.668 121.223 -0.004 0.000 2.013 75 L HA -0.153 4.187 4.340 0.000 0.000 0.212 75 L C 2.029 178.927 176.870 0.047 0.000 1.073 75 L CA 2.515 57.372 54.840 0.027 0.000 0.753 75 L CB -1.318 40.763 42.059 0.037 0.000 0.890 75 L HN 0.397 nan 8.230 nan 0.000 0.432 76 A N -0.112 122.738 122.820 0.049 0.000 1.902 76 A HA -0.126 4.194 4.320 0.000 0.000 0.217 76 A C 2.504 180.135 177.584 0.080 0.000 1.181 76 A CA 1.951 54.046 52.037 0.096 0.000 0.623 76 A CB -0.880 18.219 19.000 0.165 0.000 0.818 76 A HN 0.605 nan 8.150 nan 0.000 0.443 77 A N -0.251 122.589 122.820 0.034 0.000 1.940 77 A HA -0.070 4.250 4.320 0.000 0.000 0.219 77 A C 2.169 179.773 177.584 0.034 0.000 1.176 77 A CA 1.532 53.588 52.037 0.032 0.000 0.631 77 A CB -0.598 18.399 19.000 -0.003 0.000 0.814 77 A HN 0.486 nan 8.150 nan 0.000 0.446 78 L N -0.690 120.550 121.223 0.029 0.000 2.046 78 L HA -0.165 4.175 4.340 0.000 0.000 0.208 78 L C 2.497 179.388 176.870 0.035 0.000 1.077 78 L CA 1.041 55.898 54.840 0.028 0.000 0.747 78 L CB -0.483 41.592 42.059 0.027 0.000 0.896 78 L HN 0.383 nan 8.230 nan 0.000 0.432 79 L N -1.047 120.209 121.223 0.055 0.000 2.156 79 L HA -0.187 4.153 4.340 0.000 0.000 0.208 79 L C 2.434 179.334 176.870 0.050 0.000 1.095 79 L CA 0.562 55.439 54.840 0.061 0.000 0.770 79 L CB -0.321 41.800 42.059 0.104 0.000 0.914 79 L HN 0.252 nan 8.230 nan 0.000 0.439 80 L N -0.136 121.122 121.223 0.059 0.000 2.109 80 L HA -0.141 4.199 4.340 0.000 0.000 0.207 80 L C 2.456 179.346 176.870 0.033 0.000 1.086 80 L CA 1.532 56.404 54.840 0.053 0.000 0.760 80 L CB -0.651 41.452 42.059 0.073 0.000 0.910 80 L HN 0.204 nan 8.230 nan 0.000 0.437 81 E N -0.364 119.853 120.200 0.028 0.000 2.058 81 E HA -0.202 4.148 4.350 0.000 0.000 0.194 81 E C 1.866 178.469 176.600 0.006 0.000 0.997 81 E CA 1.147 57.556 56.400 0.016 0.000 0.801 81 E CB -0.171 29.537 29.700 0.013 0.000 0.746 81 E HN 0.427 nan 8.360 nan 0.000 0.450 82 R N 0.603 121.103 120.500 0.001 0.000 2.319 82 R HA 0.131 4.471 4.340 0.000 0.000 0.204 82 R C -0.148 176.139 176.300 -0.022 0.000 0.954 82 R CA -0.105 55.986 56.100 -0.015 0.000 1.066 82 R CB 0.102 30.387 30.300 -0.024 0.000 0.991 82 R HN -0.040 nan 8.270 nan 0.000 0.486 83 R N 0.774 121.270 120.500 -0.008 0.000 3.225 83 R HA -0.153 4.187 4.340 0.000 0.000 0.245 83 R C -0.241 176.042 176.300 -0.029 0.000 0.928 83 R CA 0.635 56.730 56.100 -0.009 0.000 0.632 83 R CB -2.139 28.154 30.300 -0.011 0.000 1.038 83 R HN 0.153 nan 8.270 nan 0.000 0.461 84 S N 0.689 116.372 115.700 -0.028 0.000 2.580 84 S HA 0.374 4.845 4.470 0.000 0.000 0.274 84 S C -0.714 173.862 174.600 -0.039 0.000 1.329 84 S CA -1.167 56.988 58.200 -0.075 0.000 1.036 84 S CB 0.917 64.079 63.200 -0.062 0.000 0.919 84 S HN 0.256 nan 8.310 nan 0.000 0.515 85 P HA 0.058 nan 4.420 nan 0.000 0.233 85 P C 0.341 177.774 177.300 0.221 0.000 1.167 85 P CA 0.596 63.700 63.100 0.008 0.000 0.770 85 P CB 0.025 31.690 31.700 -0.058 0.000 0.837 86 W N 0.024 121.332 121.300 0.013 0.000 3.278 86 W HA 0.442 5.102 4.660 0.000 0.000 0.308 86 W C 2.084 178.616 176.519 0.022 0.000 1.253 86 W CA -0.491 56.863 57.345 0.016 0.000 1.759 86 W CB -1.321 28.148 29.460 0.016 0.000 1.093 86 W HN -0.004 nan 8.180 nan 0.000 0.648 87 A N 2.358 125.307 122.820 0.215 0.000 1.883 87 A HA -0.170 4.150 4.320 0.000 0.000 0.217 87 A C 0.325 177.985 177.584 0.126 0.000 1.186 87 A CA 1.885 54.011 52.037 0.149 0.000 0.624 87 A CB -1.874 17.186 19.000 0.101 0.000 0.822 87 A HN 0.056 nan 8.150 nan 0.000 0.444 88 P HA -0.202 nan 4.420 nan 0.000 0.216 88 P C 1.600 178.937 177.300 0.061 0.000 1.153 88 P CA 2.123 65.265 63.100 0.069 0.000 0.858 88 P CB -0.214 31.520 31.700 0.057 0.000 0.789 89 A N 0.516 123.379 122.820 0.070 0.000 1.933 89 A HA -0.053 4.268 4.320 0.000 0.000 0.218 89 A C 2.523 180.137 177.584 0.049 0.000 1.175 89 A CA 2.221 54.278 52.037 0.032 0.000 0.628 89 A CB -1.495 17.498 19.000 -0.012 0.000 0.814 89 A HN 0.258 nan 8.150 nan 0.000 0.444 90 A N -1.244 121.629 122.820 0.088 0.000 1.929 90 A HA -0.092 4.228 4.320 0.000 0.000 0.216 90 A C 2.243 179.906 177.584 0.133 0.000 1.176 90 A CA 1.496 53.596 52.037 0.105 0.000 0.628 90 A CB -1.104 17.971 19.000 0.126 0.000 0.816 90 A HN 0.587 nan 8.150 nan 0.000 0.444 91 C N -0.764 118.615 119.300 0.132 0.000 2.440 91 C HA -0.056 4.404 4.460 0.000 0.000 0.278 91 C C 2.608 177.650 174.990 0.087 0.000 1.295 91 C CA 1.132 60.244 59.018 0.157 0.000 1.738 91 C CB -1.047 26.739 27.740 0.076 0.000 1.987 91 C HN 0.780 nan 8.230 nan 0.000 0.492 92 E N 0.392 120.614 120.200 0.037 0.000 2.110 92 E HA -0.173 4.177 4.350 0.000 0.000 0.193 92 E C 2.153 178.757 176.600 0.006 0.000 0.988 92 E CA 0.809 57.207 56.400 -0.004 0.000 0.804 92 E CB -0.135 29.554 29.700 -0.017 0.000 0.745 92 E HN 0.604 nan 8.360 nan 0.000 0.458 93 L N 0.142 121.395 121.223 0.049 0.000 2.072 93 L HA -0.080 4.260 4.340 0.000 0.000 0.205 93 L C 2.487 179.447 176.870 0.151 0.000 1.079 93 L CA 1.229 56.110 54.840 0.069 0.000 0.752 93 L CB -0.438 41.684 42.059 0.107 0.000 0.906 93 L HN 0.231 nan 8.230 nan 0.000 0.436 94 A N -0.283 122.665 122.820 0.214 0.000 1.930 94 A HA -0.149 4.171 4.320 0.000 0.000 0.217 94 A C 2.432 180.243 177.584 0.379 0.000 1.175 94 A CA 1.548 53.766 52.037 0.301 0.000 0.627 94 A CB -0.630 18.562 19.000 0.321 0.000 0.815 94 A HN 0.505 nan 8.150 nan 0.000 0.443 95 A N 0.998 123.999 122.820 0.302 0.000 1.883 95 A HA -0.191 4.129 4.320 0.000 0.000 0.217 95 A C 2.188 179.803 177.584 0.052 0.000 1.186 95 A CA 2.237 54.353 52.037 0.132 0.000 0.624 95 A CB -0.549 18.393 19.000 -0.096 0.000 0.822 95 A HN 0.704 nan 8.150 nan 0.000 0.444 96 R N -1.797 118.673 120.500 -0.050 0.000 2.091 96 R HA -0.152 4.188 4.340 0.000 0.000 0.238 96 R C 1.626 177.817 176.300 -0.182 0.000 1.136 96 R CA 2.173 58.168 56.100 -0.176 0.000 0.959 96 R CB -0.908 29.196 30.300 -0.326 0.000 0.856 96 R HN 0.465 nan 8.270 nan 0.000 0.437 97 Y N 0.309 120.627 120.300 0.031 0.000 2.475 97 Y HA 0.348 4.898 4.550 -0.000 0.000 0.289 97 Y C 2.509 178.425 175.900 0.027 0.000 1.121 97 Y CA 0.261 58.360 58.100 -0.002 0.000 1.257 97 Y CB -0.274 38.166 38.460 -0.034 0.000 1.026 97 Y HN 0.286 nan 8.280 nan 0.000 0.555 98 A N 0.474 123.425 122.820 0.218 0.000 1.898 98 A HA -0.137 4.183 4.320 0.000 0.000 0.216 98 A C 2.112 179.782 177.584 0.143 0.000 1.181 98 A CA 1.768 53.922 52.037 0.195 0.000 0.620 98 A CB -1.049 18.153 19.000 0.335 0.000 0.819 98 A HN 0.484 nan 8.150 nan 0.000 0.442 99 L N -2.029 119.261 121.223 0.111 0.000 2.217 99 L HA 0.212 4.552 4.340 0.000 0.000 0.211 99 L C 2.259 179.179 176.870 0.083 0.000 1.107 99 L CA 1.972 56.856 54.840 0.072 0.000 0.783 99 L CB -0.929 41.150 42.059 0.033 0.000 0.919 99 L HN 0.169 nan 8.230 nan 0.000 0.442 100 A N -0.614 122.274 122.820 0.112 0.000 1.929 100 A HA -0.178 4.142 4.320 0.000 0.000 0.216 100 A C 2.493 180.231 177.584 0.257 0.000 1.176 100 A CA 1.348 53.484 52.037 0.165 0.000 0.628 100 A CB -1.406 17.700 19.000 0.177 0.000 0.816 100 A HN 0.710 nan 8.150 nan 0.000 0.444 101 C N -0.519 118.914 119.300 0.223 0.000 2.446 101 C HA 0.124 4.584 4.460 0.000 0.000 0.277 101 C C 3.077 178.111 174.990 0.074 0.000 1.275 101 C CA 1.214 60.361 59.018 0.216 0.000 1.727 101 C CB -1.270 26.541 27.740 0.119 0.000 2.010 101 C HN 0.658 nan 8.230 nan 0.000 0.486 102 A N 0.045 122.896 122.820 0.050 0.000 1.969 102 A HA -0.132 4.188 4.320 0.000 0.000 0.218 102 A C 2.043 179.628 177.584 0.001 0.000 1.169 102 A CA 1.706 53.745 52.037 0.002 0.000 0.635 102 A CB -0.632 18.379 19.000 0.018 0.000 0.810 102 A HN 0.800 nan 8.150 nan 0.000 0.445 103 E N -0.914 119.307 120.200 0.034 0.000 2.208 103 E HA -0.096 4.254 4.350 0.000 0.000 0.193 103 E C 1.801 178.401 176.600 0.000 0.000 0.988 103 E CA 0.551 56.966 56.400 0.025 0.000 0.828 103 E CB 0.027 29.756 29.700 0.049 0.000 0.763 103 E HN 0.319 nan 8.360 nan 0.000 0.478 104 R N -0.666 119.823 120.500 -0.019 0.000 2.282 104 R HA 0.158 4.498 4.340 0.000 0.000 0.195 104 R C 1.694 177.935 176.300 -0.099 0.000 0.909 104 R CA 0.303 56.346 56.100 -0.095 0.000 1.039 104 R CB -0.161 29.970 30.300 -0.282 0.000 1.015 104 R HN 0.190 nan 8.270 nan 0.000 0.513 105 C N 0.662 119.893 119.300 -0.115 0.000 2.791 105 C HA 0.156 4.616 4.460 0.000 0.000 0.288 105 C C 0.867 175.762 174.990 -0.158 0.000 1.271 105 C CA -0.897 58.004 59.018 -0.194 0.000 1.726 105 C CB -0.289 27.184 27.740 -0.446 0.000 2.145 105 C HN 0.331 nan 8.230 nan 0.000 0.572 106 D N 0.717 121.057 120.400 -0.100 0.000 2.548 106 D HA 0.390 5.030 4.640 0.000 0.000 0.231 106 D C 0.366 176.654 176.300 -0.019 0.000 1.142 106 D CA 1.552 55.518 54.000 -0.057 0.000 0.866 106 D CB 0.476 41.257 40.800 -0.032 0.000 1.190 106 D HN 0.494 nan 8.370 nan 0.000 0.469 107 G N 1.689 110.489 108.800 0.000 0.000 2.606 107 G HA2 0.279 4.239 3.960 0.000 0.000 0.300 107 G HA3 0.279 4.239 3.960 0.000 0.000 0.300 107 G C -0.194 174.720 174.900 0.024 0.000 1.360 107 G CA -0.083 45.031 45.100 0.023 0.000 0.783 107 G HN 0.447 nan 8.290 nan 0.000 0.484 108 D N -0.800 119.616 120.400 0.027 0.000 2.348 108 D HA 0.049 4.689 4.640 0.000 0.000 0.211 108 D C 0.496 176.813 176.300 0.028 0.000 0.998 108 D CA 0.367 54.380 54.000 0.022 0.000 0.873 108 D CB 0.185 40.995 40.800 0.018 0.000 0.925 108 D HN 0.474 nan 8.370 nan 0.000 0.524 109 E N 1.693 121.918 120.200 0.041 0.000 2.338 109 E HA 0.078 4.428 4.350 0.000 0.000 0.272 109 E C -1.438 175.193 176.600 0.051 0.000 1.029 109 E CA -1.742 54.685 56.400 0.046 0.000 0.872 109 E CB 1.193 30.927 29.700 0.058 0.000 1.015 109 E HN 0.050 nan 8.360 nan 0.000 0.417 110 P HA -0.232 nan 4.420 nan 0.000 0.217 110 P C 1.225 178.559 177.300 0.057 0.000 1.158 110 P CA 1.142 64.266 63.100 0.041 0.000 0.887 110 P CB 0.249 31.968 31.700 0.032 0.000 0.792 111 L N -0.131 121.143 121.223 0.085 0.000 2.141 111 L HA -0.084 4.257 4.340 0.000 0.000 0.209 111 L C 2.525 179.501 176.870 0.176 0.000 1.094 111 L CA 1.670 56.590 54.840 0.135 0.000 0.763 111 L CB -1.462 40.693 42.059 0.160 0.000 0.908 111 L HN 0.004 nan 8.230 nan 0.000 0.437 112 E N -1.119 119.180 120.200 0.164 0.000 2.072 112 E HA -0.185 4.165 4.350 0.000 0.000 0.190 112 E C 2.243 178.830 176.600 -0.022 0.000 0.982 112 E CA 0.666 57.116 56.400 0.083 0.000 0.803 112 E CB -0.104 29.674 29.700 0.130 0.000 0.755 112 E HN 0.327 nan 8.360 nan 0.000 0.453 113 R N 1.272 121.779 120.500 0.012 0.000 2.090 113 R HA -0.125 4.215 4.340 0.000 0.000 0.228 113 R C 1.800 178.096 176.300 -0.007 0.000 1.110 113 R CA 1.224 57.323 56.100 -0.002 0.000 0.973 113 R CB 0.119 30.425 30.300 0.011 0.000 0.869 113 R HN 0.146 nan 8.270 nan 0.000 0.440 114 E N -0.285 119.919 120.200 0.007 0.000 2.150 114 E HA -0.199 4.151 4.350 0.000 0.000 0.193 114 E C 2.078 178.672 176.600 -0.010 0.000 0.985 114 E CA 1.028 57.433 56.400 0.008 0.000 0.814 114 E CB -0.135 29.580 29.700 0.025 0.000 0.752 114 E HN 0.377 nan 8.360 nan 0.000 0.466 115 C N 0.619 119.892 119.300 -0.046 0.000 2.453 115 C HA -0.046 4.414 4.460 0.000 0.000 0.277 115 C C 2.868 177.805 174.990 -0.087 0.000 1.262 115 C CA 1.263 60.220 59.018 -0.102 0.000 1.718 115 C CB -0.800 26.761 27.740 -0.298 0.000 2.031 115 C HN 0.484 nan 8.230 nan 0.000 0.480 116 A N 0.227 122.994 122.820 -0.088 0.000 1.897 116 A HA 0.154 4.475 4.320 0.000 0.000 0.215 116 A C 2.459 180.038 177.584 -0.008 0.000 1.181 116 A CA 1.927 53.935 52.037 -0.048 0.000 0.620 116 A CB -1.433 17.538 19.000 -0.049 0.000 0.821 116 A HN 0.684 nan 8.150 nan 0.000 0.443 117 G N -0.412 108.385 108.800 -0.005 0.000 2.418 117 G HA2 0.017 3.977 3.960 0.000 0.000 0.217 117 G HA3 0.017 3.977 3.960 0.000 0.000 0.217 117 G C 1.707 176.624 174.900 0.028 0.000 1.158 117 G CA 1.369 46.476 45.100 0.012 0.000 0.771 117 G HN 0.760 nan 8.290 nan 0.000 0.545 118 A N -0.179 122.657 122.820 0.027 0.000 1.930 118 A HA -0.023 4.297 4.320 0.000 0.000 0.217 118 A C 2.576 180.212 177.584 0.087 0.000 1.175 118 A CA 1.677 53.742 52.037 0.047 0.000 0.627 118 A CB -0.920 18.096 19.000 0.026 0.000 0.815 118 A HN 0.409 nan 8.150 nan 0.000 0.443 119 C N -0.869 118.473 119.300 0.070 0.000 2.436 119 C HA -0.076 4.384 4.460 0.000 0.000 0.277 119 C C 2.863 177.945 174.990 0.154 0.000 1.241 119 C CA 1.142 60.232 59.018 0.120 0.000 1.721 119 C CB -1.235 26.547 27.740 0.070 0.000 2.043 119 C HN 0.602 nan 8.230 nan 0.000 0.472 120 R N 0.167 120.717 120.500 0.083 0.000 2.120 120 R HA -0.090 4.250 4.340 0.000 0.000 0.234 120 R C 2.362 178.691 176.300 0.048 0.000 1.123 120 R CA 1.072 57.204 56.100 0.053 0.000 0.975 120 R CB -0.316 30.000 30.300 0.027 0.000 0.866 120 R HN 0.567 nan 8.270 nan 0.000 0.446 121 R N -0.344 120.199 120.500 0.070 0.000 2.115 121 R HA -0.109 4.231 4.340 0.000 0.000 0.230 121 R C 2.009 178.362 176.300 0.088 0.000 1.111 121 R CA 1.210 57.348 56.100 0.063 0.000 0.976 121 R CB -0.208 30.132 30.300 0.067 0.000 0.870 121 R HN 0.169 nan 8.270 nan 0.000 0.445 122 F N 0.694 120.646 119.950 0.004 0.000 2.163 122 F HA -0.133 4.394 4.527 -0.000 0.000 0.297 122 F C 1.802 177.605 175.800 0.006 0.000 1.094 122 F CA 1.034 59.038 58.000 0.007 0.000 1.290 122 F CB -0.437 38.569 39.000 0.011 0.000 1.017 122 F HN -0.290 nan 8.300 nan 0.000 0.483 123 V N 2.152 121.933 119.914 -0.222 0.000 2.233 123 V HA -0.354 3.766 4.120 0.000 0.000 0.247 123 V C 2.535 178.471 176.094 -0.264 0.000 1.050 123 V CA 2.461 64.572 62.300 -0.314 0.000 1.010 123 V CB -1.182 30.587 31.823 -0.089 0.000 0.637 123 V HN 0.579 nan 8.190 nan 0.000 0.444 124 E N 1.411 121.527 120.200 -0.140 0.000 2.160 124 E HA -0.214 4.136 4.350 0.000 0.000 0.195 124 E C 1.978 178.505 176.600 -0.121 0.000 0.991 124 E CA 1.572 57.910 56.400 -0.103 0.000 0.810 124 E CB -0.447 29.221 29.700 -0.053 0.000 0.742 124 E HN 0.539 nan 8.360 nan 0.000 0.466 125 A N 0.555 123.286 122.820 -0.148 0.000 2.119 125 A HA -0.010 4.310 4.320 0.000 0.000 0.217 125 A C 2.164 179.642 177.584 -0.177 0.000 1.153 125 A CA 0.771 52.734 52.037 -0.122 0.000 0.692 125 A CB -0.508 18.454 19.000 -0.064 0.000 0.799 125 A HN 0.493 nan 8.150 nan 0.000 0.458 126 C N -1.237 117.879 119.300 -0.306 0.000 2.485 126 C HA 0.056 4.516 4.460 0.000 0.000 0.277 126 C C 2.681 177.574 174.990 -0.162 0.000 1.376 126 C CA 0.204 59.047 59.018 -0.292 0.000 1.759 126 C CB -1.118 26.349 27.740 -0.456 0.000 1.970 126 C HN 0.628 nan 8.230 nan 0.000 0.509 127 R N 1.402 121.818 120.500 -0.140 0.000 2.162 127 R HA -0.188 4.152 4.340 0.000 0.000 0.245 127 R C -0.427 175.835 176.300 -0.064 0.000 1.129 127 R CA 2.261 58.307 56.100 -0.090 0.000 0.940 127 R CB -1.917 28.339 30.300 -0.073 0.000 0.875 127 R HN 0.479 nan 8.270 nan 0.000 0.437 128 P HA -0.126 nan 4.420 nan 0.000 0.228 128 P C 1.046 178.329 177.300 -0.029 0.000 1.151 128 P CA 1.352 64.430 63.100 -0.036 0.000 0.770 128 P CB 0.042 31.724 31.700 -0.030 0.000 0.786 129 L N -1.864 119.336 121.223 -0.038 0.000 2.425 129 L HA 0.152 4.492 4.340 0.000 0.000 0.215 129 L C 1.699 178.558 176.870 -0.018 0.000 1.065 129 L CA 0.025 54.853 54.840 -0.021 0.000 0.842 129 L CB -0.310 41.738 42.059 -0.018 0.000 1.033 129 L HN -0.125 nan 8.230 nan 0.000 0.474 130 L N 0.000 121.201 121.223 -0.036 0.000 2.949 130 L HA 0.000 4.340 4.340 0.000 0.000 0.249 130 L CA 0.000 54.821 54.840 -0.032 0.000 0.813 130 L CB 0.000 42.028 42.059 -0.052 0.000 0.961 130 L HN 0.000 nan 8.230 nan 0.000 0.502