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 2py0_1_A DATA FIRST_RESID 24 DATA SEQUENCE EGTAFARSEG ASALASVNPL KTTVEEALSR GWSVKSGTGT EDATKKEVPL DATA SEQUENCE GVAADANKLG TIALKPDPAD GTADITLTFT MGGAGPKNKG KIITLTRTAA DATA SEQUENCE DGLWKcKSDQ DPQFIPKGcS 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 24 E HA 0.000 nan 4.350 nan 0.000 0.291 24 E C 0.000 176.624 176.600 0.040 0.000 1.382 24 E CA 0.000 56.423 56.400 0.039 0.000 0.976 24 E CB 0.000 29.735 29.700 0.058 0.000 0.812 25 G N 1.589 110.414 108.800 0.040 0.000 2.137 25 G HA2 -0.261 3.707 3.960 0.012 0.000 0.237 25 G HA3 -0.261 3.707 3.960 0.012 0.000 0.237 25 G C 0.753 175.690 174.900 0.062 0.000 1.002 25 G CA 1.181 46.306 45.100 0.042 0.000 0.702 25 G HN 0.321 nan 8.290 nan 0.000 0.515 26 T N 0.441 115.074 114.554 0.132 0.000 2.737 26 T HA 0.135 4.492 4.350 0.012 0.000 0.265 26 T C 2.821 177.627 174.700 0.176 0.000 1.038 26 T CA 2.248 64.496 62.100 0.247 0.000 1.144 26 T CB -0.283 68.760 68.868 0.293 0.000 0.866 26 T HN 1.167 nan 8.240 nan 0.000 0.434 27 A N 0.933 123.831 122.820 0.129 0.000 1.902 27 A HA -0.037 4.291 4.320 0.012 0.000 0.217 27 A C 2.010 179.641 177.584 0.078 0.000 1.181 27 A CA 1.349 53.443 52.037 0.094 0.000 0.623 27 A CB -0.942 18.108 19.000 0.083 0.000 0.818 27 A HN 0.492 nan 8.150 nan 0.000 0.443 28 F N 0.991 120.922 119.950 -0.032 0.000 2.102 28 F HA -0.044 4.490 4.527 0.012 0.000 0.298 28 F C 2.510 178.259 175.800 -0.086 0.000 1.105 28 F CA 1.173 59.138 58.000 -0.058 0.000 1.239 28 F CB -0.480 38.477 39.000 -0.071 0.000 0.991 28 F HN 0.241 nan 8.300 nan 0.000 0.474 29 A N 0.727 123.471 122.820 -0.128 0.000 1.933 29 A HA -0.193 4.135 4.320 0.012 0.000 0.218 29 A C 2.331 179.816 177.584 -0.165 0.000 1.175 29 A CA 1.722 53.592 52.037 -0.279 0.000 0.628 29 A CB -0.729 17.900 19.000 -0.618 0.000 0.814 29 A HN 0.470 nan 8.150 nan 0.000 0.444 30 R N 0.159 120.637 120.500 -0.036 0.000 2.091 30 R HA -0.138 4.210 4.340 0.012 0.000 0.238 30 R C 2.655 178.885 176.300 -0.116 0.000 1.136 30 R CA 1.773 57.867 56.100 -0.011 0.000 0.959 30 R CB -0.515 29.808 30.300 0.038 0.000 0.856 30 R HN 0.728 nan 8.270 nan 0.000 0.437 31 S N 0.810 116.393 115.700 -0.195 0.000 2.399 31 S HA -0.152 4.325 4.470 0.012 0.000 0.231 31 S C 1.767 176.173 174.600 -0.322 0.000 1.022 31 S CA 1.086 59.142 58.200 -0.240 0.000 0.983 31 S CB -0.102 62.952 63.200 -0.245 0.000 0.803 31 S HN 0.346 nan 8.310 nan 0.000 0.480 32 E N 1.277 121.206 120.200 -0.450 0.000 2.047 32 E HA -0.019 4.338 4.350 0.012 0.000 0.191 32 E C 2.386 178.831 176.600 -0.259 0.000 0.987 32 E CA 0.846 57.017 56.400 -0.381 0.000 0.799 32 E CB -0.742 28.727 29.700 -0.386 0.000 0.752 32 E HN 0.713 nan 8.360 nan 0.000 0.449 33 G N 1.290 109.979 108.800 -0.186 0.000 2.440 33 G HA2 -0.295 3.672 3.960 0.012 0.000 0.218 33 G HA3 -0.295 3.672 3.960 0.012 0.000 0.218 33 G C 1.688 176.489 174.900 -0.164 0.000 1.154 33 G CA 0.979 45.999 45.100 -0.133 0.000 0.767 33 G HN 0.348 nan 8.290 nan 0.000 0.552 34 A N 1.208 123.935 122.820 -0.155 0.000 1.933 34 A HA -0.011 4.316 4.320 0.012 0.000 0.218 34 A C 2.743 180.213 177.584 -0.190 0.000 1.175 34 A CA 2.482 54.432 52.037 -0.145 0.000 0.628 34 A CB -0.661 18.271 19.000 -0.115 0.000 0.814 34 A HN 0.711 nan 8.150 nan 0.000 0.444 35 S N 0.187 115.747 115.700 -0.234 0.000 2.383 35 S HA 0.077 4.554 4.470 0.012 0.000 0.227 35 S C 2.083 176.424 174.600 -0.433 0.000 1.026 35 S CA 1.179 59.218 58.200 -0.267 0.000 0.981 35 S CB -0.634 62.422 63.200 -0.240 0.000 0.818 35 S HN 0.825 nan 8.310 nan 0.000 0.472 36 A N 2.181 124.637 122.820 -0.607 0.000 1.858 36 A HA 0.081 4.408 4.320 0.012 0.000 0.216 36 A C 2.236 179.485 177.584 -0.557 0.000 1.190 36 A CA 1.565 52.937 52.037 -1.110 0.000 0.617 36 A CB -1.012 17.470 19.000 -0.863 0.000 0.827 36 A HN 0.499 nan 8.150 nan 0.000 0.443 37 L N -0.084 120.964 121.223 -0.292 0.000 2.042 37 L HA -0.092 4.256 4.340 0.012 0.000 0.210 37 L C 2.585 179.368 176.870 -0.145 0.000 1.076 37 L CA 2.265 57.013 54.840 -0.154 0.000 0.749 37 L CB -0.706 41.288 42.059 -0.108 0.000 0.893 37 L HN 0.343 nan 8.230 nan 0.000 0.432 38 A N -1.990 120.730 122.820 -0.167 0.000 2.067 38 A HA -0.117 4.210 4.320 0.012 0.000 0.219 38 A C 2.358 179.878 177.584 -0.107 0.000 1.158 38 A CA 1.663 53.624 52.037 -0.128 0.000 0.661 38 A CB -0.616 18.312 19.000 -0.120 0.000 0.801 38 A HN 0.525 nan 8.150 nan 0.000 0.452 39 S N -0.866 114.758 115.700 -0.126 0.000 2.425 39 S HA -0.047 4.430 4.470 0.012 0.000 0.225 39 S C 1.862 176.476 174.600 0.023 0.000 1.024 39 S CA 1.317 59.501 58.200 -0.027 0.000 0.951 39 S CB -0.094 63.131 63.200 0.042 0.000 0.796 39 S HN 0.745 nan 8.310 nan 0.000 0.498 40 V N -0.312 119.608 119.914 0.011 0.000 2.949 40 V HA 0.160 4.287 4.120 0.012 0.000 0.245 40 V C 1.458 177.500 176.094 -0.087 0.000 1.086 40 V CA 0.775 63.082 62.300 0.011 0.000 1.097 40 V CB -1.118 30.750 31.823 0.074 0.000 0.762 40 V HN 0.285 nan 8.190 nan 0.000 0.470 41 N N 1.734 120.366 118.700 -0.113 0.000 2.061 41 N HA -0.123 4.624 4.740 0.012 0.000 0.193 41 N C -0.841 174.557 175.510 -0.187 0.000 1.030 41 N CA 2.072 55.017 53.050 -0.174 0.000 0.856 41 N CB -0.926 37.478 38.487 -0.138 0.000 1.023 41 N HN 0.454 nan 8.380 nan 0.000 0.424 42 P HA -0.090 nan 4.420 nan 0.000 0.225 42 P C 0.807 178.041 177.300 -0.111 0.000 1.148 42 P CA 0.879 63.915 63.100 -0.106 0.000 0.779 42 P CB 0.025 31.684 31.700 -0.068 0.000 0.780 43 L N -1.115 120.036 121.223 -0.120 0.000 2.395 43 L HA -0.023 4.324 4.340 0.012 0.000 0.218 43 L C 2.142 178.922 176.870 -0.151 0.000 1.130 43 L CA 0.905 55.690 54.840 -0.092 0.000 0.826 43 L CB -0.651 41.383 42.059 -0.042 0.000 0.941 43 L HN -0.004 nan 8.230 nan 0.000 0.451 44 K N 0.295 120.496 120.400 -0.332 0.000 2.026 44 K HA -0.159 4.169 4.320 0.012 0.000 0.208 44 K C 2.235 178.733 176.600 -0.169 0.000 1.048 44 K CA 2.016 57.994 56.287 -0.514 0.000 0.929 44 K CB -0.388 31.532 32.500 -0.967 0.000 0.713 44 K HN 0.434 nan 8.250 nan 0.000 0.439 45 T N -1.183 113.293 114.554 -0.131 0.000 2.867 45 T HA -0.100 4.258 4.350 0.012 0.000 0.268 45 T C 2.038 176.733 174.700 -0.009 0.000 1.057 45 T CA 1.644 63.715 62.100 -0.048 0.000 1.136 45 T CB -0.559 68.276 68.868 -0.055 0.000 0.874 45 T HN 0.034 nan 8.240 nan 0.000 0.466 46 T N 1.690 116.235 114.554 -0.016 0.000 2.652 46 T HA -0.083 4.274 4.350 0.012 0.000 0.267 46 T C 2.024 176.756 174.700 0.053 0.000 1.039 46 T CA 1.396 63.501 62.100 0.007 0.000 1.153 46 T CB -0.847 68.024 68.868 0.005 0.000 0.863 46 T HN 0.263 nan 8.240 nan 0.000 0.428 47 V N 1.641 121.618 119.914 0.105 0.000 2.343 47 V HA -0.166 3.962 4.120 0.012 0.000 0.247 47 V C 2.510 178.713 176.094 0.181 0.000 1.051 47 V CA 1.873 64.285 62.300 0.186 0.000 1.036 47 V CB -0.438 31.592 31.823 0.346 0.000 0.654 47 V HN 0.372 nan 8.190 nan 0.000 0.451 48 E N -0.222 120.092 120.200 0.191 0.000 2.077 48 E HA -0.214 4.144 4.350 0.012 0.000 0.193 48 E C 2.238 178.889 176.600 0.084 0.000 0.989 48 E CA 1.458 57.955 56.400 0.161 0.000 0.800 48 E CB -0.471 29.329 29.700 0.166 0.000 0.746 48 E HN 0.706 nan 8.360 nan 0.000 0.452 49 E N 0.821 121.048 120.200 0.046 0.000 2.077 49 E HA -0.140 4.217 4.350 0.012 0.000 0.193 49 E C 1.921 178.513 176.600 -0.013 0.000 0.989 49 E CA 1.077 57.477 56.400 -0.001 0.000 0.800 49 E CB 0.027 29.706 29.700 -0.035 0.000 0.746 49 E HN 0.124 nan 8.360 nan 0.000 0.452 50 A N 1.426 124.255 122.820 0.015 0.000 1.877 50 A HA -0.144 4.183 4.320 0.012 0.000 0.216 50 A C 2.457 180.112 177.584 0.119 0.000 1.186 50 A CA 1.366 53.431 52.037 0.046 0.000 0.620 50 A CB -0.804 18.263 19.000 0.112 0.000 0.822 50 A HN 0.305 nan 8.150 nan 0.000 0.443 51 L N 0.590 121.881 121.223 0.113 0.000 2.131 51 L HA -0.175 4.173 4.340 0.012 0.000 0.210 51 L C 2.949 179.874 176.870 0.092 0.000 1.092 51 L CA 1.485 56.391 54.840 0.109 0.000 0.759 51 L CB -0.568 41.543 42.059 0.086 0.000 0.903 51 L HN 0.638 nan 8.230 nan 0.000 0.435 52 S N 0.125 115.866 115.700 0.069 0.000 2.419 52 S HA -0.187 4.291 4.470 0.012 0.000 0.233 52 S C 1.939 176.576 174.600 0.062 0.000 1.016 52 S CA 0.819 59.051 58.200 0.052 0.000 0.974 52 S CB -0.269 62.950 63.200 0.032 0.000 0.786 52 S HN 0.429 nan 8.310 nan 0.000 0.492 53 R N 0.455 121.002 120.500 0.078 0.000 2.317 53 R HA 0.318 4.665 4.340 0.012 0.000 0.208 53 R C 1.552 178.022 176.300 0.284 0.000 0.914 53 R CA 0.421 56.597 56.100 0.127 0.000 1.060 53 R CB -0.118 30.168 30.300 -0.023 0.000 1.015 53 R HN 0.569 nan 8.270 nan 0.000 0.498 54 G N 0.140 109.076 108.800 0.226 0.000 2.148 54 G HA2 -0.242 3.726 3.960 0.012 0.000 0.254 54 G HA3 -0.242 3.726 3.960 0.012 0.000 0.254 54 G C -0.424 174.625 174.900 0.248 0.000 0.981 54 G CA -0.045 45.174 45.100 0.198 0.000 0.670 54 G HN 0.187 nan 8.290 nan 0.000 0.528 55 W N 1.076 122.384 121.300 0.014 0.000 2.303 55 W HA 0.719 5.380 4.660 0.002 0.000 0.334 55 W C 0.842 177.371 176.519 0.018 0.000 1.197 55 W CA -0.268 57.086 57.345 0.015 0.000 1.262 55 W CB 0.866 30.336 29.460 0.017 0.000 1.153 55 W HN 0.110 nan 8.180 nan 0.000 0.596 56 S N 0.556 116.375 115.700 0.198 0.000 2.693 56 S HA 0.588 5.065 4.470 0.012 0.000 0.276 56 S C -0.341 174.361 174.600 0.169 0.000 1.192 56 S CA -0.907 57.373 58.200 0.134 0.000 0.994 56 S CB 1.057 64.292 63.200 0.058 0.000 1.012 56 S HN 0.321 nan 8.310 nan 0.000 0.550 57 V N -0.133 119.856 119.914 0.124 0.000 2.769 57 V HA 0.886 5.013 4.120 0.012 0.000 0.312 57 V C -0.691 175.456 176.094 0.088 0.000 1.058 57 V CA -0.920 61.451 62.300 0.118 0.000 0.952 57 V CB 1.198 33.091 31.823 0.117 0.000 1.019 57 V HN 1.007 nan 8.190 nan 0.000 0.445 58 K N 1.530 121.980 120.400 0.083 0.000 2.522 58 K HA 0.673 5.000 4.320 0.012 0.000 0.275 58 K C -0.596 176.037 176.600 0.055 0.000 1.006 58 K CA -0.634 55.689 56.287 0.061 0.000 0.890 58 K CB 1.844 34.376 32.500 0.054 0.000 1.475 58 K HN 0.574 nan 8.250 nan 0.000 0.441 59 S N -0.524 115.200 115.700 0.041 0.000 2.600 59 S HA 0.692 5.169 4.470 0.012 0.000 0.265 59 S C 0.153 174.773 174.600 0.033 0.000 1.325 59 S CA 0.653 58.873 58.200 0.034 0.000 1.002 59 S CB 0.764 63.978 63.200 0.023 0.000 0.921 59 S HN 1.017 nan 8.310 nan 0.000 0.554 60 G N 0.017 108.834 108.800 0.028 0.000 2.357 60 G HA2 0.189 4.157 3.960 0.012 0.000 0.643 60 G HA3 0.189 4.157 3.960 0.012 0.000 0.643 60 G C -0.153 174.763 174.900 0.026 0.000 1.358 60 G CA -0.171 44.944 45.100 0.026 0.000 0.986 60 G HN 1.009 nan 8.290 nan 0.000 0.620 61 T N -1.941 112.626 114.554 0.023 0.000 3.288 61 T HA 0.622 4.979 4.350 0.012 0.000 0.293 61 T C 1.230 175.942 174.700 0.021 0.000 1.008 61 T CA 1.140 63.252 62.100 0.020 0.000 0.929 61 T CB 0.514 69.392 68.868 0.016 0.000 1.152 61 T HN 1.708 nan 8.240 nan 0.000 0.517 62 G N 1.785 110.601 108.800 0.026 0.000 2.666 62 G HA2 0.582 4.549 3.960 0.012 0.000 0.207 62 G HA3 0.582 4.549 3.960 0.012 0.000 0.207 62 G C 0.031 174.951 174.900 0.033 0.000 1.481 62 G CA 0.076 45.193 45.100 0.028 0.000 1.071 62 G HN 0.632 nan 8.290 nan 0.000 0.572 63 T N -2.067 112.512 114.554 0.041 0.000 2.910 63 T HA 0.554 4.912 4.350 0.012 0.000 0.287 63 T C -0.094 174.654 174.700 0.080 0.000 1.050 63 T CA -0.572 61.555 62.100 0.045 0.000 1.011 63 T CB 1.698 70.586 68.868 0.033 0.000 1.195 63 T HN 0.774 nan 8.240 nan 0.000 0.540 64 E N 0.359 120.614 120.200 0.091 0.000 2.413 64 E HA 0.181 4.538 4.350 0.012 0.000 0.263 64 E C -0.958 175.811 176.600 0.280 0.000 1.015 64 E CA -0.536 55.985 56.400 0.202 0.000 0.916 64 E CB 0.390 30.152 29.700 0.104 0.000 0.947 64 E HN 0.569 nan 8.360 nan 0.000 0.440 65 D N 2.172 122.782 120.400 0.350 0.000 2.454 65 D HA 0.241 4.889 4.640 0.012 0.000 0.247 65 D C 0.201 176.551 176.300 0.084 0.000 1.129 65 D CA -0.529 53.582 54.000 0.184 0.000 0.877 65 D CB 1.386 42.238 40.800 0.087 0.000 1.082 65 D HN 0.526 nan 8.370 nan 0.000 0.537 66 A N 2.708 125.588 122.820 0.101 0.000 2.121 66 A HA -0.115 4.213 4.320 0.012 0.000 0.218 66 A C 2.019 179.475 177.584 -0.213 0.000 1.154 66 A CA 1.808 53.767 52.037 -0.130 0.000 0.679 66 A CB -0.577 18.496 19.000 0.121 0.000 0.795 66 A HN 0.642 nan 8.150 nan 0.000 0.458 67 T N -2.429 112.059 114.554 -0.110 0.000 2.788 67 T HA -0.107 4.250 4.350 0.012 0.000 0.268 67 T C 1.528 176.134 174.700 -0.157 0.000 1.044 67 T CA 1.573 63.610 62.100 -0.105 0.000 1.139 67 T CB -0.130 68.707 68.868 -0.052 0.000 0.867 67 T HN 0.322 nan 8.240 nan 0.000 0.454 68 K N 0.610 120.896 120.400 -0.189 0.000 2.374 68 K HA 0.258 4.585 4.320 0.012 0.000 0.202 68 K C 0.194 176.588 176.600 -0.343 0.000 1.040 68 K CA -0.102 56.067 56.287 -0.197 0.000 1.085 68 K CB 0.406 32.841 32.500 -0.109 0.000 0.873 68 K HN 0.455 nan 8.250 nan 0.000 0.539 69 K N 1.973 121.991 120.400 -0.637 0.000 3.451 69 K HA -0.196 4.131 4.320 0.012 0.000 0.273 69 K C -0.963 175.347 176.600 -0.482 0.000 0.944 69 K CA 0.759 56.241 56.287 -1.342 0.000 0.734 69 K CB -1.243 30.319 32.500 -1.564 0.000 1.437 69 K HN 0.311 nan 8.250 nan 0.000 0.454 70 E N 0.345 120.503 120.200 -0.070 0.000 2.176 70 E HA 0.338 4.695 4.350 0.012 0.000 0.267 70 E C -0.587 176.226 176.600 0.356 0.000 0.893 70 E CA -0.886 55.617 56.400 0.172 0.000 0.761 70 E CB 2.153 31.893 29.700 0.066 0.000 1.133 70 E HN -0.022 nan 8.360 nan 0.000 0.409 71 V N 5.321 125.436 119.914 0.335 0.000 2.370 71 V HA 0.292 4.419 4.120 0.012 0.000 0.279 71 V C -2.024 174.149 176.094 0.132 0.000 1.029 71 V CA -1.924 60.509 62.300 0.222 0.000 0.870 71 V CB 1.050 32.960 31.823 0.146 0.000 0.984 71 V HN 0.575 nan 8.190 nan 0.000 0.451 72 P HA 0.208 nan 4.420 nan 0.000 0.275 72 P C 0.817 178.150 177.300 0.055 0.000 1.228 72 P CA -0.237 62.904 63.100 0.069 0.000 0.786 72 P CB 1.415 33.148 31.700 0.056 0.000 0.927 73 L N 1.206 122.459 121.223 0.050 0.000 2.362 73 L HA -0.018 4.329 4.340 0.012 0.000 0.219 73 L C 1.865 178.751 176.870 0.028 0.000 1.134 73 L CA 1.530 56.395 54.840 0.042 0.000 0.807 73 L CB -0.980 41.107 42.059 0.046 0.000 0.927 73 L HN 0.761 nan 8.230 nan 0.000 0.447 74 G N -0.270 108.546 108.800 0.027 0.000 2.176 74 G HA2 -0.234 3.733 3.960 0.012 0.000 0.253 74 G HA3 -0.234 3.733 3.960 0.012 0.000 0.253 74 G C 0.050 174.961 174.900 0.017 0.000 0.979 74 G CA 0.057 45.169 45.100 0.019 0.000 0.641 74 G HN 0.138 nan 8.290 nan 0.000 0.530 75 V N 0.604 120.530 119.914 0.021 0.000 2.638 75 V HA 0.828 4.955 4.120 0.012 0.000 0.306 75 V C 0.684 176.790 176.094 0.021 0.000 1.052 75 V CA -0.567 61.746 62.300 0.023 0.000 0.885 75 V CB 1.661 33.502 31.823 0.030 0.000 0.999 75 V HN 1.197 nan 8.190 nan 0.000 0.424 76 A N 3.071 125.902 122.820 0.018 0.000 2.425 76 A HA 0.624 4.951 4.320 0.012 0.000 0.242 76 A C 1.570 179.156 177.584 0.004 0.000 1.077 76 A CA 0.459 52.502 52.037 0.011 0.000 0.781 76 A CB 0.467 19.473 19.000 0.011 0.000 1.020 76 A HN 1.518 nan 8.150 nan 0.000 0.494 77 A N 1.123 123.937 122.820 -0.011 0.000 1.978 77 A HA -0.128 4.200 4.320 0.012 0.000 0.220 77 A C 1.219 178.769 177.584 -0.057 0.000 1.170 77 A CA 1.942 53.956 52.037 -0.040 0.000 0.636 77 A CB -0.430 18.542 19.000 -0.047 0.000 0.810 77 A HN 0.881 nan 8.150 nan 0.000 0.448 78 D N -1.035 119.349 120.400 -0.026 0.000 2.427 78 D HA 0.435 5.082 4.640 0.012 0.000 0.224 78 D C 1.140 177.454 176.300 0.023 0.000 1.157 78 D CA 0.518 54.509 54.000 -0.015 0.000 0.828 78 D CB -0.290 40.504 40.800 -0.010 0.000 0.974 78 D HN 0.254 nan 8.370 nan 0.000 0.498 79 A N 0.569 123.413 122.820 0.039 0.000 1.978 79 A HA -0.172 4.156 4.320 0.012 0.000 0.220 79 A C 1.229 178.864 177.584 0.085 0.000 1.170 79 A CA 0.882 52.953 52.037 0.057 0.000 0.636 79 A CB -0.433 18.602 19.000 0.059 0.000 0.810 79 A HN 0.297 nan 8.150 nan 0.000 0.448 80 N N -0.208 118.581 118.700 0.149 0.000 2.443 80 N HA 0.178 4.926 4.740 0.012 0.000 0.269 80 N C 0.153 175.782 175.510 0.198 0.000 0.985 80 N CA -0.465 52.697 53.050 0.186 0.000 0.921 80 N CB 1.048 39.714 38.487 0.299 0.000 1.195 80 N HN 0.004 nan 8.380 nan 0.000 0.492 81 K N 2.645 123.117 120.400 0.120 0.000 2.519 81 K HA -0.075 4.252 4.320 0.012 0.000 0.196 81 K C 1.300 177.975 176.600 0.125 0.000 1.041 81 K CA 0.191 56.536 56.287 0.096 0.000 0.954 81 K CB -0.005 32.532 32.500 0.062 0.000 0.774 81 K HN 0.465 nan 8.250 nan 0.000 0.480 82 L N -0.347 120.991 121.223 0.191 0.000 2.191 82 L HA -0.108 4.239 4.340 0.012 0.000 0.212 82 L C 1.016 178.062 176.870 0.294 0.000 1.103 82 L CA 1.736 56.710 54.840 0.225 0.000 0.769 82 L CB -0.129 42.040 42.059 0.182 0.000 0.908 82 L HN 0.279 nan 8.230 nan 0.000 0.438 83 G N -2.901 106.047 108.800 0.248 0.000 2.441 83 G HA2 0.294 4.262 3.960 0.012 0.000 0.225 83 G HA3 0.294 4.262 3.960 0.012 0.000 0.225 83 G C -1.239 173.412 174.900 -0.415 0.000 1.200 83 G CA -0.014 45.032 45.100 -0.089 0.000 0.947 83 G HN -0.098 nan 8.290 nan 0.000 0.484 84 T N 0.762 114.880 114.554 -0.727 0.000 2.848 84 T HA 0.629 4.987 4.350 0.012 0.000 0.285 84 T C -0.363 173.943 174.700 -0.657 0.000 0.995 84 T CA -0.161 61.627 62.100 -0.520 0.000 0.970 84 T CB 1.508 70.216 68.868 -0.266 0.000 0.976 84 T HN 0.489 nan 8.240 nan 0.000 0.441 85 I N 2.627 122.966 120.570 -0.385 0.000 2.353 85 I HA 0.680 4.857 4.170 0.012 0.000 0.293 85 I C 0.239 176.298 176.117 -0.098 0.000 0.992 85 I CA -0.527 60.655 61.300 -0.197 0.000 1.268 85 I CB 1.184 39.160 38.000 -0.039 0.000 1.387 85 I HN 0.703 nan 8.210 nan 0.000 0.478 86 A N 6.477 129.267 122.820 -0.049 0.000 2.449 86 A HA 0.791 5.118 4.320 0.012 0.000 0.302 86 A C -1.504 176.095 177.584 0.025 0.000 1.048 86 A CA -0.517 51.511 52.037 -0.016 0.000 0.708 86 A CB 1.723 20.707 19.000 -0.027 0.000 1.274 86 A HN 0.588 nan 8.150 nan 0.000 0.410 87 L N 1.567 122.810 121.223 0.033 0.000 2.322 87 L HA 0.798 5.146 4.340 0.012 0.000 0.281 87 L C -0.829 176.067 176.870 0.042 0.000 1.014 87 L CA -0.112 54.761 54.840 0.056 0.000 0.815 87 L CB 1.293 43.389 42.059 0.061 0.000 1.247 87 L HN 0.554 nan 8.230 nan 0.000 0.421 88 K N 5.408 125.836 120.400 0.047 0.000 2.498 88 K HA 0.582 4.910 4.320 0.012 0.000 0.254 88 K C -2.756 173.860 176.600 0.027 0.000 0.933 88 K CA -1.906 54.399 56.287 0.030 0.000 0.806 88 K CB 2.066 34.579 32.500 0.022 0.000 1.301 88 K HN 0.322 nan 8.250 nan 0.000 0.432 89 P HA 0.128 nan 4.420 nan 0.000 0.273 89 P C -0.751 176.563 177.300 0.023 0.000 1.250 89 P CA -0.064 63.044 63.100 0.014 0.000 0.793 89 P CB 0.511 32.215 31.700 0.006 0.000 1.011 90 D N 0.262 120.674 120.400 0.019 0.000 2.336 90 D HA 0.286 4.933 4.640 0.012 0.000 0.248 90 D C -2.398 173.912 176.300 0.017 0.000 1.326 90 D CA -1.836 52.178 54.000 0.024 0.000 0.973 90 D CB 0.385 41.199 40.800 0.023 0.000 1.255 90 D HN 0.158 nan 8.370 nan 0.000 0.558 91 P HA 0.600 nan 4.420 nan 0.000 0.276 91 P C -1.169 176.145 177.300 0.025 0.000 1.244 91 P CA -0.711 62.405 63.100 0.026 0.000 0.801 91 P CB 1.495 33.206 31.700 0.020 0.000 1.006 92 A N 1.357 124.199 122.820 0.036 0.000 2.330 92 A HA 0.467 4.794 4.320 0.012 0.000 0.313 92 A C 0.256 177.862 177.584 0.037 0.000 1.124 92 A CA -0.512 51.544 52.037 0.031 0.000 0.774 92 A CB 0.814 19.837 19.000 0.038 0.000 1.198 92 A HN 0.607 nan 8.150 nan 0.000 0.465 93 D N 1.198 121.611 120.400 0.021 0.000 2.398 93 D HA 0.302 4.949 4.640 0.012 0.000 0.210 93 D C 1.059 177.371 176.300 0.021 0.000 1.094 93 D CA 0.770 54.785 54.000 0.025 0.000 0.839 93 D CB 0.214 41.020 40.800 0.010 0.000 0.963 93 D HN 1.401 nan 8.370 nan 0.000 0.506 94 G N 0.424 109.227 108.800 0.005 0.000 2.195 94 G HA2 -0.344 3.623 3.960 0.012 0.000 0.246 94 G HA3 -0.344 3.623 3.960 0.012 0.000 0.246 94 G C 1.158 176.042 174.900 -0.028 0.000 0.984 94 G CA 0.782 45.874 45.100 -0.014 0.000 0.633 94 G HN 0.654 nan 8.290 nan 0.000 0.525 95 T N -2.162 112.380 114.554 -0.020 0.000 3.129 95 T HA 0.708 5.065 4.350 0.012 0.000 0.251 95 T C 0.823 175.505 174.700 -0.030 0.000 1.117 95 T CA 1.397 63.484 62.100 -0.023 0.000 1.034 95 T CB 0.521 69.380 68.868 -0.015 0.000 0.968 95 T HN 1.803 nan 8.240 nan 0.000 0.526 96 A N 0.674 123.472 122.820 -0.037 0.000 2.515 96 A HA 0.633 4.960 4.320 0.012 0.000 0.296 96 A C -1.222 176.323 177.584 -0.065 0.000 1.094 96 A CA -0.950 51.062 52.037 -0.042 0.000 0.718 96 A CB 1.024 20.006 19.000 -0.029 0.000 1.307 96 A HN 0.227 nan 8.150 nan 0.000 0.408 97 D N 0.547 120.905 120.400 -0.070 0.000 2.472 97 D HA 0.326 4.974 4.640 0.012 0.000 0.237 97 D C -0.346 175.901 176.300 -0.088 0.000 1.141 97 D CA 1.132 55.073 54.000 -0.098 0.000 0.875 97 D CB 0.482 41.236 40.800 -0.076 0.000 1.192 97 D HN 0.377 nan 8.370 nan 0.000 0.450 98 I N 1.146 121.634 120.570 -0.137 0.000 2.474 98 I HA 0.218 4.395 4.170 0.012 0.000 0.294 98 I C 0.289 176.384 176.117 -0.037 0.000 1.005 98 I CA -0.605 60.647 61.300 -0.079 0.000 1.113 98 I CB 1.913 39.858 38.000 -0.093 0.000 1.289 98 I HN 0.258 nan 8.210 nan 0.000 0.436 99 T N 4.554 119.137 114.554 0.048 0.000 2.856 99 T HA 0.707 5.064 4.350 0.012 0.000 0.283 99 T C -0.656 174.142 174.700 0.163 0.000 1.008 99 T CA -0.796 61.371 62.100 0.112 0.000 0.997 99 T CB 1.500 70.412 68.868 0.075 0.000 0.992 99 T HN 0.314 nan 8.240 nan 0.000 0.454 100 L N 2.819 124.178 121.223 0.227 0.000 2.298 100 L HA 0.516 4.864 4.340 0.012 0.000 0.284 100 L C -0.124 176.830 176.870 0.141 0.000 1.013 100 L CA -0.662 54.282 54.840 0.174 0.000 0.824 100 L CB 1.768 43.934 42.059 0.178 0.000 1.221 100 L HN 0.804 nan 8.230 nan 0.000 0.418 101 T N 2.744 117.358 114.554 0.101 0.000 2.792 101 T HA 0.404 4.761 4.350 0.012 0.000 0.280 101 T C -0.842 173.906 174.700 0.080 0.000 0.990 101 T CA -0.312 61.842 62.100 0.090 0.000 0.960 101 T CB 1.290 70.188 68.868 0.049 0.000 0.939 101 T HN 0.161 nan 8.240 nan 0.000 0.439 102 F N 3.142 123.104 119.950 0.021 0.000 2.361 102 F HA 0.425 4.960 4.527 0.013 0.000 0.364 102 F C 0.206 176.013 175.800 0.011 0.000 1.117 102 F CA -0.485 57.522 58.000 0.010 0.000 1.071 102 F CB 0.927 39.927 39.000 -0.000 0.000 1.188 102 F HN 0.387 nan 8.300 nan 0.000 0.464 103 T N 7.678 122.089 114.554 -0.239 0.000 2.743 103 T HA 0.278 4.635 4.350 0.012 0.000 0.292 103 T C 0.456 175.132 174.700 -0.041 0.000 0.972 103 T CA -0.474 61.584 62.100 -0.070 0.000 0.967 103 T CB 0.626 69.431 68.868 -0.105 0.000 0.926 103 T HN 0.508 nan 8.240 nan 0.000 0.459 104 M N 3.048 122.734 119.600 0.143 0.000 3.690 104 M HA 0.230 4.717 4.480 0.012 0.000 0.209 104 M C 1.755 178.113 176.300 0.097 0.000 1.403 104 M CA -0.428 54.996 55.300 0.206 0.000 1.621 104 M CB -0.071 32.652 32.600 0.204 0.000 1.056 104 M HN 0.779 nan 8.290 nan 0.000 0.593 105 G N 0.240 109.065 108.800 0.041 0.000 2.534 105 G HA2 -0.055 3.912 3.960 0.012 0.000 0.217 105 G HA3 -0.055 3.912 3.960 0.012 0.000 0.217 105 G C 1.239 176.161 174.900 0.038 0.000 1.128 105 G CA 0.521 45.636 45.100 0.025 0.000 0.784 105 G HN 0.706 nan 8.290 nan 0.000 0.542 106 G N -0.215 108.621 108.800 0.060 0.000 3.337 106 G HA2 0.513 4.480 3.960 0.012 0.000 0.246 106 G HA3 0.513 4.480 3.960 0.012 0.000 0.246 106 G C 0.642 175.588 174.900 0.076 0.000 1.131 106 G CA 0.651 45.789 45.100 0.064 0.000 0.773 106 G HN 0.610 nan 8.290 nan 0.000 0.544 107 A N -0.030 122.837 122.820 0.079 0.000 2.259 107 A HA 0.744 5.071 4.320 0.012 0.000 0.278 107 A C 1.149 178.778 177.584 0.076 0.000 1.107 107 A CA 0.231 52.312 52.037 0.074 0.000 0.828 107 A CB 0.079 19.112 19.000 0.054 0.000 1.111 107 A HN 0.487 nan 8.150 nan 0.000 0.498 108 G N -1.044 107.821 108.800 0.109 0.000 2.631 108 G HA2 0.393 4.361 3.960 0.012 0.000 0.271 108 G HA3 0.393 4.361 3.960 0.012 0.000 0.271 108 G C -1.668 173.262 174.900 0.050 0.000 1.302 108 G CA -0.458 44.705 45.100 0.105 0.000 1.002 108 G HN 0.433 nan 8.290 nan 0.000 0.519 109 P HA -0.046 nan 4.420 nan 0.000 0.216 109 P C 1.664 178.961 177.300 -0.005 0.000 1.150 109 P CA 1.373 64.478 63.100 0.008 0.000 0.837 109 P CB 0.171 31.869 31.700 -0.002 0.000 0.786 110 K N -1.197 119.168 120.400 -0.059 0.000 2.148 110 K HA -0.030 4.297 4.320 0.012 0.000 0.204 110 K C 1.267 177.848 176.600 -0.032 0.000 1.050 110 K CA 0.984 57.198 56.287 -0.121 0.000 0.942 110 K CB -0.195 32.002 32.500 -0.506 0.000 0.724 110 K HN 0.103 nan 8.250 nan 0.000 0.446 111 N N 0.297 118.982 118.700 -0.025 0.000 2.184 111 N HA -0.036 4.711 4.740 0.012 0.000 0.206 111 N C -0.239 175.298 175.510 0.046 0.000 1.151 111 N CA 0.071 53.134 53.050 0.022 0.000 0.878 111 N CB 0.529 39.011 38.487 -0.009 0.000 1.014 111 N HN -0.028 nan 8.380 nan 0.000 0.512 112 K N 1.048 121.473 120.400 0.041 0.000 2.472 112 K HA 0.075 4.402 4.320 0.012 0.000 0.280 112 K C 0.858 177.487 176.600 0.048 0.000 1.028 112 K CA 0.914 57.229 56.287 0.046 0.000 1.045 112 K CB 0.018 32.541 32.500 0.038 0.000 0.902 112 K HN 0.392 nan 8.250 nan 0.000 0.478 113 G N 3.444 112.274 108.800 0.050 0.000 2.175 113 G HA2 -0.193 3.774 3.960 0.012 0.000 0.244 113 G HA3 -0.193 3.774 3.960 0.012 0.000 0.244 113 G C -0.033 174.900 174.900 0.054 0.000 0.982 113 G CA 0.008 45.135 45.100 0.044 0.000 0.641 113 G HN 0.534 nan 8.290 nan 0.000 0.527 114 K N 0.103 120.545 120.400 0.070 0.000 2.098 114 K HA 0.781 5.108 4.320 0.012 0.000 0.257 114 K C 0.298 176.955 176.600 0.094 0.000 0.999 114 K CA -0.481 55.853 56.287 0.079 0.000 0.924 114 K CB 1.406 33.958 32.500 0.087 0.000 1.028 114 K HN 0.334 nan 8.250 nan 0.000 0.466 115 I N 2.367 122.991 120.570 0.089 0.000 2.499 115 I HA 0.350 4.527 4.170 0.012 0.000 0.288 115 I C -0.370 175.808 176.117 0.102 0.000 1.048 115 I CA -0.631 60.730 61.300 0.100 0.000 1.062 115 I CB 1.725 39.766 38.000 0.068 0.000 1.238 115 I HN 0.288 nan 8.210 nan 0.000 0.426 116 I N 5.100 125.751 120.570 0.135 0.000 2.336 116 I HA 0.349 4.526 4.170 0.012 0.000 0.292 116 I C -0.374 175.815 176.117 0.120 0.000 0.991 116 I CA -0.147 61.220 61.300 0.111 0.000 1.227 116 I CB 1.773 39.828 38.000 0.092 0.000 1.366 116 I HN 0.511 nan 8.210 nan 0.000 0.466 117 T N 7.257 121.871 114.554 0.099 0.000 2.812 117 T HA 0.516 4.873 4.350 0.012 0.000 0.282 117 T C -0.229 174.548 174.700 0.129 0.000 0.990 117 T CA -0.523 61.643 62.100 0.109 0.000 0.960 117 T CB 1.176 70.097 68.868 0.088 0.000 0.948 117 T HN 0.272 nan 8.240 nan 0.000 0.438 118 L N 3.409 124.737 121.223 0.175 0.000 2.264 118 L HA 0.484 4.832 4.340 0.012 0.000 0.289 118 L C 0.213 177.303 176.870 0.366 0.000 1.044 118 L CA -0.593 54.413 54.840 0.278 0.000 0.807 118 L CB 1.043 43.254 42.059 0.253 0.000 1.192 118 L HN 0.595 nan 8.230 nan 0.000 0.425 119 T N 3.221 117.949 114.554 0.289 0.000 2.786 119 T HA 0.313 4.670 4.350 0.012 0.000 0.283 119 T C -0.148 174.468 174.700 -0.140 0.000 0.992 119 T CA -0.541 61.608 62.100 0.083 0.000 0.954 119 T CB 1.491 70.375 68.868 0.026 0.000 0.934 119 T HN 0.436 nan 8.240 nan 0.000 0.440 120 R N 3.266 123.389 120.500 -0.628 0.000 2.204 120 R HA 0.323 4.670 4.340 0.012 0.000 0.341 120 R C -0.074 175.922 176.300 -0.506 0.000 1.035 120 R CA -0.475 54.985 56.100 -1.065 0.000 0.887 120 R CB 0.219 29.408 30.300 -1.852 0.000 1.114 120 R HN 0.728 nan 8.270 nan 0.000 0.473 121 T N 1.731 116.083 114.554 -0.335 0.000 2.851 121 T HA 0.213 4.570 4.350 0.012 0.000 0.298 121 T C 1.392 175.981 174.700 -0.185 0.000 0.977 121 T CA -0.381 61.600 62.100 -0.197 0.000 1.126 121 T CB 1.803 70.600 68.868 -0.119 0.000 0.916 121 T HN 0.609 nan 8.240 nan 0.000 0.529 122 A N 2.577 125.315 122.820 -0.137 0.000 2.015 122 A HA 0.259 4.586 4.320 0.012 0.000 0.219 122 A C 2.478 180.015 177.584 -0.079 0.000 1.163 122 A CA 1.104 53.076 52.037 -0.108 0.000 0.646 122 A CB -1.051 17.902 19.000 -0.079 0.000 0.806 122 A HN 1.088 nan 8.150 nan 0.000 0.448 123 A N 0.573 123.352 122.820 -0.068 0.000 2.015 123 A HA -0.063 4.264 4.320 0.012 0.000 0.219 123 A C 1.566 179.123 177.584 -0.045 0.000 1.163 123 A CA 1.850 53.858 52.037 -0.048 0.000 0.646 123 A CB -0.238 18.739 19.000 -0.039 0.000 0.806 123 A HN 0.633 nan 8.150 nan 0.000 0.448 124 D N -3.948 116.416 120.400 -0.059 0.000 2.498 124 D HA 0.243 4.891 4.640 0.012 0.000 0.223 124 D C 1.117 177.382 176.300 -0.058 0.000 1.125 124 D CA 0.816 54.787 54.000 -0.047 0.000 0.835 124 D CB -0.785 39.993 40.800 -0.036 0.000 1.086 124 D HN 0.752 nan 8.370 nan 0.000 0.510 125 G N 0.851 109.590 108.800 -0.101 0.000 2.179 125 G HA2 -0.259 3.708 3.960 0.012 0.000 0.257 125 G HA3 -0.259 3.708 3.960 0.012 0.000 0.257 125 G C -0.101 174.711 174.900 -0.146 0.000 1.010 125 G CA 0.737 45.760 45.100 -0.128 0.000 0.736 125 G HN 0.414 nan 8.290 nan 0.000 0.513 126 L N -1.828 119.303 121.223 -0.153 0.000 2.322 126 L HA 0.794 5.141 4.340 0.012 0.000 0.269 126 L C 0.176 176.949 176.870 -0.161 0.000 1.012 126 L CA -1.401 53.399 54.840 -0.066 0.000 0.815 126 L CB 1.164 43.228 42.059 0.009 0.000 1.295 126 L HN 0.129 nan 8.230 nan 0.000 0.438 127 W N 1.222 122.526 121.300 0.007 0.000 2.551 127 W HA 0.562 5.228 4.660 0.009 0.000 0.330 127 W C -0.298 176.226 176.519 0.007 0.000 1.063 127 W CA -0.449 56.901 57.345 0.008 0.000 1.222 127 W CB 1.354 30.819 29.460 0.009 0.000 1.349 127 W HN 0.119 nan 8.180 nan 0.000 0.536 128 K N 2.280 122.833 120.400 0.255 0.000 2.422 128 K HA 0.500 4.828 4.320 0.012 0.000 0.251 128 K C -1.286 175.411 176.600 0.161 0.000 0.933 128 K CA -0.843 55.538 56.287 0.158 0.000 0.798 128 K CB 2.438 34.990 32.500 0.087 0.000 1.238 128 K HN 0.485 nan 8.250 nan 0.000 0.428 129 c N 3.306 121.973 118.600 0.112 0.000 2.341 129 c HA 0.553 5.131 4.570 0.012 0.000 0.338 129 c C -0.829 173.300 174.090 0.065 0.000 1.257 129 c CA -0.320 56.062 56.329 0.089 0.000 1.883 129 c CB -0.468 42.076 42.510 0.057 0.000 2.334 129 c HN 0.907 nan 8.230 nan 0.000 0.524 130 K N 3.388 123.826 120.400 0.064 0.000 2.477 130 K HA 0.755 5.082 4.320 0.012 0.000 0.255 130 K C -1.250 175.380 176.600 0.050 0.000 0.952 130 K CA -0.339 55.977 56.287 0.049 0.000 0.826 130 K CB 1.784 34.312 32.500 0.045 0.000 1.331 130 K HN 0.542 nan 8.250 nan 0.000 0.437 131 S N 0.436 116.162 115.700 0.042 0.000 2.536 131 S HA 0.241 4.719 4.470 0.012 0.000 0.287 131 S C -0.834 173.792 174.600 0.043 0.000 1.101 131 S CA -0.609 57.619 58.200 0.047 0.000 0.950 131 S CB 1.342 64.568 63.200 0.043 0.000 1.056 131 S HN 0.791 nan 8.310 nan 0.000 0.481 132 D N 2.476 122.907 120.400 0.051 0.000 2.368 132 D HA 0.116 4.763 4.640 0.012 0.000 0.218 132 D C 0.328 176.663 176.300 0.057 0.000 1.112 132 D CA -0.089 53.938 54.000 0.046 0.000 0.834 132 D CB -0.175 40.651 40.800 0.044 0.000 0.953 132 D HN 0.550 nan 8.370 nan 0.000 0.505 133 Q N 0.690 120.533 119.800 0.072 0.000 2.469 133 Q HA 0.039 4.386 4.340 0.012 0.000 0.279 133 Q C -0.189 175.861 176.000 0.084 0.000 1.097 133 Q CA 0.065 55.933 55.803 0.109 0.000 0.951 133 Q CB 0.494 29.315 28.738 0.139 0.000 1.297 133 Q HN 0.189 nan 8.270 nan 0.000 0.465 134 D N 2.210 122.687 120.400 0.130 0.000 2.493 134 D HA -0.038 4.610 4.640 0.012 0.000 0.240 134 D C -1.590 174.612 176.300 -0.163 0.000 1.142 134 D CA -1.115 52.883 54.000 -0.002 0.000 0.872 134 D CB 0.631 41.454 40.800 0.037 0.000 1.173 134 D HN 0.295 nan 8.370 nan 0.000 0.467 135 P HA -0.134 nan 4.420 nan 0.000 0.219 135 P C 1.045 178.197 177.300 -0.246 0.000 1.146 135 P CA 1.000 64.005 63.100 -0.158 0.000 0.808 135 P CB 0.325 31.954 31.700 -0.118 0.000 0.779 136 Q N -1.733 117.768 119.800 -0.499 0.000 2.436 136 Q HA 0.019 4.366 4.340 0.012 0.000 0.209 136 Q C 1.321 177.100 176.000 -0.369 0.000 0.965 136 Q CA 0.976 56.478 55.803 -0.503 0.000 0.910 136 Q CB -0.625 27.751 28.738 -0.604 0.000 0.980 136 Q HN 0.483 nan 8.270 nan 0.000 0.491 137 F N -0.536 119.415 119.950 0.002 0.000 2.678 137 F HA 0.288 4.823 4.527 0.012 0.000 0.305 137 F C 0.725 176.513 175.800 -0.019 0.000 1.090 137 F CA -0.647 57.349 58.000 -0.006 0.000 1.272 137 F CB 0.594 39.594 39.000 -0.000 0.000 1.060 137 F HN -0.135 nan 8.300 nan 0.000 0.576 138 I N 4.451 125.070 120.570 0.081 0.000 2.533 138 I HA 0.065 4.243 4.170 0.012 0.000 0.284 138 I C -1.860 174.274 176.117 0.029 0.000 1.109 138 I CA -1.764 59.563 61.300 0.045 0.000 1.412 138 I CB 0.383 38.392 38.000 0.014 0.000 1.396 138 I HN -0.188 nan 8.210 nan 0.000 0.543 139 P HA 0.143 nan 4.420 nan 0.000 0.276 139 P C -1.002 176.293 177.300 -0.009 0.000 1.261 139 P CA -0.759 62.338 63.100 -0.005 0.000 0.800 139 P CB 0.594 32.275 31.700 -0.032 0.000 1.066 140 K N 0.211 120.603 120.400 -0.013 0.000 2.511 140 K HA 0.203 4.530 4.320 0.012 0.000 0.280 140 K C 1.169 177.758 176.600 -0.018 0.000 1.008 140 K CA 1.276 57.555 56.287 -0.014 0.000 1.050 140 K CB -0.723 31.767 32.500 -0.017 0.000 0.889 140 K HN 0.894 nan 8.250 nan 0.000 0.484 141 G N 1.325 110.117 108.800 -0.012 0.000 2.157 141 G HA2 -0.257 3.710 3.960 0.012 0.000 0.239 141 G HA3 -0.257 3.710 3.960 0.012 0.000 0.239 141 G C -0.070 174.826 174.900 -0.006 0.000 0.982 141 G CA -0.087 45.006 45.100 -0.013 0.000 0.650 141 G HN 0.670 nan 8.290 nan 0.000 0.527 142 c N -0.026 118.573 118.600 -0.001 0.000 3.154 142 c HA 0.984 5.561 4.570 0.012 0.000 0.312 142 c C 0.470 174.566 174.090 0.011 0.000 1.349 142 c CA 0.690 57.025 56.329 0.010 0.000 1.518 142 c CB 1.648 44.163 42.510 0.009 0.000 1.934 142 c HN 1.521 nan 8.230 nan 0.000 0.462 143 S N 0.000 115.710 115.700 0.017 0.000 2.498 143 S HA 0.000 4.477 4.470 0.012 0.000 0.327 143 S CA 0.000 58.208 58.200 0.013 0.000 1.107 143 S CB 0.000 63.208 63.200 0.013 0.000 0.593 143 S HN 0.000 nan 8.310 nan 0.000 0.517