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 1n0f_1_G DATA FIRST_RESID 26 DATA SEQUENCE MLLGTFNITL DAKNRISLPA KLRAFFEGSI VINRGFENCL EVRKPQDFQK DATA SEQUENCE YFEQFNSFPS TQKDTRTLKR LIFANANFVD VDTAGRVLIP NNLINDAKLD DATA SEQUENCE KEIVLIGQFD HLEIWDKKLY EDYLANSESL ETVAERM 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 26 M HA 0.000 nan 4.480 nan 0.000 0.227 26 M C 0.000 175.905 176.300 -0.659 0.000 1.140 26 M CA 0.000 54.854 55.300 -0.744 0.000 0.988 26 M CB 0.000 31.820 32.600 -1.301 0.000 1.302 27 L N 4.075 124.800 121.223 -0.829 0.000 2.261 27 L HA 0.660 5.000 4.340 -0.001 0.000 0.289 27 L C -0.914 175.789 176.870 -0.278 0.000 1.059 27 L CA -0.282 54.197 54.840 -0.602 0.000 0.816 27 L CB 0.856 42.481 42.059 -0.722 0.000 1.191 27 L HN 0.599 nan 8.230 nan 0.000 0.431 28 L N 2.705 123.860 121.223 -0.113 0.000 2.333 28 L HA 0.958 5.298 4.340 -0.001 0.000 0.263 28 L C 0.426 177.369 176.870 0.122 0.000 1.014 28 L CA -0.831 54.013 54.840 0.007 0.000 0.820 28 L CB 2.057 44.121 42.059 0.009 0.000 1.352 28 L HN 0.705 nan 8.230 nan 0.000 0.421 29 G N 0.370 109.201 108.800 0.052 0.000 2.661 29 G HA2 -0.066 3.893 3.960 -0.001 0.000 0.685 29 G HA3 -0.066 3.893 3.960 -0.001 0.000 0.685 29 G C -0.874 173.954 174.900 -0.121 0.000 1.298 29 G CA -0.771 44.282 45.100 -0.078 0.000 0.855 29 G HN 0.559 nan 8.290 nan 0.000 0.560 30 T N 0.410 114.696 114.554 -0.446 0.000 2.856 30 T HA 0.738 5.088 4.350 -0.001 0.000 0.283 30 T C -0.893 173.379 174.700 -0.713 0.000 1.008 30 T CA -0.078 61.827 62.100 -0.326 0.000 0.997 30 T CB 1.032 69.788 68.868 -0.188 0.000 0.992 30 T HN 0.591 nan 8.240 nan 0.000 0.454 31 F N 1.825 121.742 119.950 -0.054 0.000 2.561 31 F HA 0.421 4.948 4.527 -0.001 0.000 0.313 31 F C 0.328 176.108 175.800 -0.033 0.000 1.126 31 F CA -1.093 56.889 58.000 -0.031 0.000 0.918 31 F CB 1.716 40.703 39.000 -0.022 0.000 1.199 31 F HN 0.321 nan 8.300 nan 0.000 0.444 32 N N 4.827 123.599 118.700 0.120 0.000 2.425 32 N HA 0.663 5.403 4.740 -0.001 0.000 0.268 32 N C -0.826 174.738 175.510 0.090 0.000 0.991 32 N CA -0.139 52.958 53.050 0.077 0.000 0.931 32 N CB 1.867 40.380 38.487 0.043 0.000 1.130 32 N HN 0.707 nan 8.380 nan 0.000 0.493 33 I N -1.985 118.628 120.570 0.073 0.000 3.467 33 I HA 0.614 4.784 4.170 -0.001 0.000 0.314 33 I C -0.688 175.453 176.117 0.040 0.000 1.177 33 I CA -0.714 60.620 61.300 0.056 0.000 0.943 33 I CB 2.304 40.333 38.000 0.049 0.000 1.338 33 I HN 0.057 nan 8.210 nan 0.000 0.482 34 T N 2.470 117.041 114.554 0.029 0.000 2.876 34 T HA 0.437 4.786 4.350 -0.001 0.000 0.289 34 T C -0.690 174.017 174.700 0.013 0.000 1.014 34 T CA -0.475 61.639 62.100 0.023 0.000 0.986 34 T CB 1.928 70.808 68.868 0.020 0.000 1.021 34 T HN 0.466 nan 8.240 nan 0.000 0.458 35 L N 4.456 125.686 121.223 0.011 0.000 2.315 35 L HA 0.274 4.613 4.340 -0.001 0.000 0.283 35 L C 0.345 177.216 176.870 0.002 0.000 1.089 35 L CA -0.572 54.269 54.840 0.003 0.000 0.833 35 L CB 0.369 42.430 42.059 0.003 0.000 1.170 35 L HN 0.805 nan 8.230 nan 0.000 0.442 36 D N 3.719 124.118 120.400 -0.002 0.000 2.380 36 D HA 0.028 4.667 4.640 -0.001 0.000 0.254 36 D C 0.987 177.285 176.300 -0.003 0.000 1.288 36 D CA 0.158 54.158 54.000 -0.001 0.000 1.008 36 D CB 0.833 41.631 40.800 -0.003 0.000 1.099 36 D HN 0.471 nan 8.370 nan 0.000 0.537 37 A N -0.260 122.559 122.820 -0.002 0.000 1.972 37 A HA -0.168 4.151 4.320 -0.001 0.000 0.219 37 A C 1.710 179.291 177.584 -0.006 0.000 1.169 37 A CA 1.305 53.341 52.037 -0.003 0.000 0.635 37 A CB -0.593 18.406 19.000 -0.002 0.000 0.810 37 A HN 0.586 nan 8.150 nan 0.000 0.446 38 K N -0.228 120.167 120.400 -0.008 0.000 2.520 38 K HA 0.190 4.509 4.320 -0.001 0.000 0.205 38 K C -0.269 176.323 176.600 -0.014 0.000 1.035 38 K CA 0.118 56.399 56.287 -0.010 0.000 1.188 38 K CB -0.330 32.164 32.500 -0.010 0.000 0.894 38 K HN 0.596 nan 8.250 nan 0.000 0.497 39 N N 1.367 120.058 118.700 -0.013 0.000 2.725 39 N HA -0.212 4.527 4.740 -0.001 0.000 0.249 39 N C -0.900 174.596 175.510 -0.023 0.000 1.103 39 N CA 0.279 53.319 53.050 -0.018 0.000 0.707 39 N CB -0.530 37.945 38.487 -0.020 0.000 1.043 39 N HN 0.236 nan 8.380 nan 0.000 0.553 40 R N 0.240 120.728 120.500 -0.021 0.000 2.720 40 R HA 0.752 5.092 4.340 -0.001 0.000 0.272 40 R C -0.214 176.070 176.300 -0.026 0.000 0.991 40 R CA -0.422 55.662 56.100 -0.027 0.000 1.010 40 R CB 1.746 32.031 30.300 -0.024 0.000 1.141 40 R HN 0.087 nan 8.270 nan 0.000 0.494 41 I N 0.195 120.744 120.570 -0.036 0.000 2.545 41 I HA 0.258 4.428 4.170 -0.001 0.000 0.292 41 I C -0.703 175.390 176.117 -0.040 0.000 1.040 41 I CA -0.525 60.754 61.300 -0.035 0.000 1.068 41 I CB 2.515 40.487 38.000 -0.047 0.000 1.251 41 I HN 0.551 nan 8.210 nan 0.000 0.424 42 S N 6.626 122.308 115.700 -0.030 0.000 2.438 42 S HA 0.484 4.954 4.470 -0.001 0.000 0.293 42 S C -0.217 174.356 174.600 -0.045 0.000 1.141 42 S CA -0.604 57.578 58.200 -0.030 0.000 1.080 42 S CB 0.699 63.890 63.200 -0.014 0.000 0.978 42 S HN 0.332 nan 8.310 nan 0.000 0.479 43 L N 4.918 126.109 121.223 -0.052 0.000 2.418 43 L HA 0.177 4.516 4.340 -0.001 0.000 0.274 43 L C -1.579 175.245 176.870 -0.077 0.000 1.135 43 L CA -1.642 53.156 54.840 -0.070 0.000 0.870 43 L CB 0.256 42.299 42.059 -0.027 0.000 1.154 43 L HN 0.428 nan 8.230 nan 0.000 0.462 44 P HA -0.279 nan 4.420 nan 0.000 0.243 44 P C 0.992 178.239 177.300 -0.089 0.000 1.190 44 P CA 1.211 64.211 63.100 -0.166 0.000 0.757 44 P CB 0.161 31.546 31.700 -0.524 0.000 0.870 45 A N -1.894 120.896 122.820 -0.049 0.000 1.467 45 A HA -0.456 3.864 4.320 -0.001 0.000 0.224 45 A C 1.966 179.543 177.584 -0.010 0.000 0.387 45 A CA 2.190 54.222 52.037 -0.009 0.000 1.098 45 A CB -2.173 16.833 19.000 0.010 0.000 1.464 45 A HN 0.280 nan 8.150 nan 0.000 0.719 46 K N -1.178 119.210 120.400 -0.021 0.000 2.020 46 K HA -0.130 4.189 4.320 -0.001 0.000 0.212 46 K C 1.860 178.433 176.600 -0.045 0.000 1.050 46 K CA 1.844 58.130 56.287 -0.003 0.000 0.929 46 K CB -0.322 32.213 32.500 0.059 0.000 0.714 46 K HN 0.481 nan 8.250 nan 0.000 0.443 47 L N 0.919 122.057 121.223 -0.140 0.000 2.056 47 L HA -0.115 4.224 4.340 -0.001 0.000 0.207 47 L C 2.346 179.271 176.870 0.093 0.000 1.078 47 L CA 1.484 56.261 54.840 -0.105 0.000 0.749 47 L CB -0.742 41.186 42.059 -0.218 0.000 0.901 47 L HN 0.149 nan 8.230 nan 0.000 0.433 48 R N -0.314 120.242 120.500 0.092 0.000 2.170 48 R HA -0.235 4.104 4.340 -0.001 0.000 0.242 48 R C 2.148 178.535 176.300 0.146 0.000 1.145 48 R CA 1.278 57.477 56.100 0.164 0.000 0.984 48 R CB -0.150 30.195 30.300 0.076 0.000 0.869 48 R HN 0.380 nan 8.270 nan 0.000 0.455 49 A N 0.860 123.727 122.820 0.078 0.000 1.841 49 A HA -0.251 4.069 4.320 -0.001 0.000 0.216 49 A C 1.956 179.557 177.584 0.029 0.000 1.199 49 A CA 1.600 53.664 52.037 0.045 0.000 0.621 49 A CB -1.100 17.916 19.000 0.026 0.000 0.835 49 A HN 0.524 nan 8.150 nan 0.000 0.445 50 F N -0.285 119.548 119.950 -0.194 0.000 2.111 50 F HA -0.188 4.338 4.527 -0.001 0.000 0.300 50 F C 0.204 175.772 175.800 -0.388 0.000 1.088 50 F CA 1.168 58.941 58.000 -0.379 0.000 1.243 50 F CB -0.288 38.310 39.000 -0.669 0.000 0.996 50 F HN 0.116 nan 8.300 nan 0.000 0.483 51 F N 1.216 121.258 119.950 0.152 0.000 2.411 51 F HA 0.273 4.799 4.527 -0.001 0.000 0.350 51 F C 0.871 176.668 175.800 -0.005 0.000 1.114 51 F CA -0.881 57.156 58.000 0.061 0.000 1.135 51 F CB 0.622 39.696 39.000 0.124 0.000 1.120 51 F HN -0.047 nan 8.300 nan 0.000 0.495 52 E N 1.862 122.142 120.200 0.133 0.000 3.798 52 E HA 0.133 4.483 4.350 -0.001 0.000 0.565 52 E C 1.889 178.544 176.600 0.092 0.000 0.242 52 E CA 0.403 56.846 56.400 0.072 0.000 3.433 52 E CB -0.290 29.426 29.700 0.027 0.000 2.362 52 E HN 0.759 nan 8.360 nan 0.000 0.333 53 G N -0.248 108.592 108.800 0.066 0.000 2.430 53 G HA2 -0.080 3.880 3.960 -0.001 0.000 0.216 53 G HA3 -0.080 3.880 3.960 -0.001 0.000 0.216 53 G C 0.417 175.352 174.900 0.059 0.000 1.146 53 G CA 0.896 46.027 45.100 0.053 0.000 0.793 53 G HN 0.340 nan 8.290 nan 0.000 0.537 54 S N -0.840 114.912 115.700 0.087 0.000 2.651 54 S HA 0.728 5.197 4.470 -0.001 0.000 0.279 54 S C -0.905 173.762 174.600 0.111 0.000 1.148 54 S CA -0.779 57.476 58.200 0.092 0.000 0.837 54 S CB 2.263 65.540 63.200 0.128 0.000 1.138 54 S HN 0.680 nan 8.310 nan 0.000 0.478 55 I N -1.904 118.695 120.570 0.049 0.000 3.174 55 I HA 0.887 5.057 4.170 -0.001 0.000 0.313 55 I C -1.217 174.821 176.117 -0.131 0.000 1.155 55 I CA -1.288 60.002 61.300 -0.018 0.000 0.977 55 I CB 1.476 39.363 38.000 -0.188 0.000 1.248 55 I HN 0.486 nan 8.210 nan 0.000 0.453 56 V N 2.802 122.552 119.914 -0.275 0.000 2.513 56 V HA 0.449 4.568 4.120 -0.001 0.000 0.299 56 V C 0.499 176.366 176.094 -0.377 0.000 1.035 56 V CA -0.150 61.787 62.300 -0.606 0.000 0.889 56 V CB 1.539 32.702 31.823 -1.099 0.000 0.988 56 V HN 0.905 nan 8.190 nan 0.000 0.440 57 I N 3.216 123.580 120.570 -0.344 0.000 3.443 57 I HA 0.196 4.365 4.170 -0.001 0.000 0.277 57 I C 0.924 176.943 176.117 -0.162 0.000 1.169 57 I CA 0.626 61.802 61.300 -0.207 0.000 1.419 57 I CB 0.322 38.224 38.000 -0.164 0.000 1.331 57 I HN 1.111 nan 8.210 nan 0.000 0.458 58 N N 2.160 120.760 118.700 -0.167 0.000 5.058 58 N HA -0.335 4.404 4.740 -0.001 0.000 0.355 58 N C -0.138 175.289 175.510 -0.139 0.000 1.111 58 N CA 1.089 54.068 53.050 -0.119 0.000 2.822 58 N CB -0.353 38.119 38.487 -0.025 0.000 0.477 58 N HN 0.513 nan 8.380 nan 0.000 0.817 59 R N 1.113 121.509 120.500 -0.174 0.000 2.404 59 R HA 0.658 4.997 4.340 -0.001 0.000 0.291 59 R C 0.605 176.722 176.300 -0.305 0.000 1.025 59 R CA -0.294 55.672 56.100 -0.223 0.000 0.991 59 R CB 0.849 31.018 30.300 -0.217 0.000 1.053 59 R HN 0.746 nan 8.270 nan 0.000 0.479 60 G N 1.994 110.598 108.800 -0.328 0.000 2.702 60 G HA2 0.424 4.383 3.960 -0.001 0.000 0.254 60 G HA3 0.424 4.383 3.960 -0.001 0.000 0.254 60 G C -1.071 173.535 174.900 -0.490 0.000 1.380 60 G CA -1.021 43.844 45.100 -0.391 0.000 1.042 60 G HN 0.439 nan 8.290 nan 0.000 0.557 61 F N -1.088 118.798 119.950 -0.106 0.000 2.378 61 F HA 0.452 4.979 4.527 -0.001 0.000 0.325 61 F C 0.916 176.627 175.800 -0.149 0.000 1.097 61 F CA -0.125 57.832 58.000 -0.072 0.000 1.079 61 F CB 1.332 40.342 39.000 0.017 0.000 1.240 61 F HN 0.530 nan 8.300 nan 0.000 0.519 62 E N 0.867 121.139 120.200 0.121 0.000 2.586 62 E HA -0.288 4.062 4.350 -0.001 0.000 0.259 62 E C -0.767 175.709 176.600 -0.207 0.000 1.107 62 E CA 0.787 57.208 56.400 0.035 0.000 0.754 62 E CB -1.728 28.054 29.700 0.136 0.000 1.335 62 E HN 0.643 nan 8.360 nan 0.000 0.411 63 N N -2.630 115.935 118.700 -0.224 0.000 2.746 63 N HA -0.240 4.499 4.740 -0.001 0.000 0.250 63 N C 0.480 175.671 175.510 -0.531 0.000 1.055 63 N CA 1.168 54.048 53.050 -0.282 0.000 0.699 63 N CB -1.964 36.436 38.487 -0.145 0.000 0.919 63 N HN 0.620 nan 8.380 nan 0.000 0.548 64 C N -2.654 116.264 119.300 -0.636 0.000 3.637 64 C HA 0.569 5.029 4.460 -0.001 0.000 0.439 64 C C 0.460 175.159 174.990 -0.486 0.000 1.443 64 C CA -0.322 58.184 59.018 -0.854 0.000 2.037 64 C CB -0.274 26.515 27.740 -1.585 0.000 2.957 64 C HN 0.432 nan 8.230 nan 0.000 0.669 65 L N 1.758 122.784 121.223 -0.329 0.000 2.492 65 L HA -0.082 4.258 4.340 -0.001 0.000 0.539 65 L C -0.496 176.286 176.870 -0.148 0.000 1.002 65 L CA 1.069 55.780 54.840 -0.215 0.000 1.255 65 L CB -1.148 40.804 42.059 -0.179 0.000 1.655 65 L HN 0.637 nan 8.230 nan 0.000 0.843 66 E N 2.274 122.412 120.200 -0.102 0.000 2.207 66 E HA 0.815 5.165 4.350 -0.001 0.000 0.270 66 E C -0.831 175.773 176.600 0.007 0.000 0.927 66 E CA -1.052 55.345 56.400 -0.005 0.000 0.799 66 E CB 2.703 32.342 29.700 -0.101 0.000 1.172 66 E HN 0.250 nan 8.360 nan 0.000 0.404 67 V N 2.760 122.724 119.914 0.083 0.000 2.540 67 V HA 0.500 4.620 4.120 -0.001 0.000 0.302 67 V C -0.293 175.929 176.094 0.213 0.000 1.035 67 V CA -0.633 61.683 62.300 0.027 0.000 0.873 67 V CB 1.612 33.362 31.823 -0.122 0.000 0.992 67 V HN 0.610 nan 8.190 nan 0.000 0.428 68 R N 2.666 123.300 120.500 0.224 0.000 2.774 68 R HA 0.527 4.866 4.340 -0.001 0.000 0.272 68 R C -1.068 175.496 176.300 0.439 0.000 1.000 68 R CA -1.110 55.252 56.100 0.437 0.000 0.906 68 R CB 2.639 33.174 30.300 0.391 0.000 1.227 68 R HN 0.538 nan 8.270 nan 0.000 0.468 69 K N 1.746 122.463 120.400 0.528 0.000 2.326 69 K HA 0.087 4.406 4.320 -0.001 0.000 0.275 69 K C -1.775 174.984 176.600 0.265 0.000 1.018 69 K CA -1.448 55.049 56.287 0.351 0.000 0.962 69 K CB 0.756 33.345 32.500 0.148 0.000 0.953 69 K HN 0.203 nan 8.250 nan 0.000 0.475 70 P HA -0.238 nan 4.420 nan 0.000 0.216 70 P C 0.720 178.176 177.300 0.259 0.000 1.157 70 P CA 1.496 64.727 63.100 0.218 0.000 0.880 70 P CB 0.254 32.124 31.700 0.283 0.000 0.791 71 Q N -0.559 119.359 119.800 0.197 0.000 2.112 71 Q HA -0.195 4.145 4.340 -0.001 0.000 0.206 71 Q C 1.916 178.037 176.000 0.202 0.000 0.987 71 Q CA 1.813 57.717 55.803 0.169 0.000 0.858 71 Q CB -0.981 27.819 28.738 0.103 0.000 0.905 71 Q HN 0.357 nan 8.270 nan 0.000 0.420 72 D N -0.518 120.019 120.400 0.228 0.000 2.117 72 D HA -0.128 4.511 4.640 -0.001 0.000 0.198 72 D C 1.596 178.078 176.300 0.304 0.000 0.982 72 D CA 0.694 54.849 54.000 0.258 0.000 0.828 72 D CB -0.296 40.683 40.800 0.297 0.000 0.967 72 D HN 0.173 nan 8.370 nan 0.000 0.464 73 F N 1.864 121.941 119.950 0.211 0.000 2.161 73 F HA -0.253 4.273 4.527 -0.001 0.000 0.300 73 F C 2.492 178.487 175.800 0.325 0.000 1.089 73 F CA 1.471 59.625 58.000 0.257 0.000 1.282 73 F CB -0.109 38.963 39.000 0.120 0.000 1.010 73 F HN -0.147 nan 8.300 nan 0.000 0.485 74 Q N 0.931 120.923 119.800 0.319 0.000 2.030 74 Q HA -0.233 4.106 4.340 -0.001 0.000 0.204 74 Q C 2.142 178.270 176.000 0.213 0.000 0.986 74 Q CA 2.250 58.200 55.803 0.246 0.000 0.843 74 Q CB -0.408 28.458 28.738 0.213 0.000 0.904 74 Q HN 0.393 nan 8.270 nan 0.000 0.420 75 K N -1.009 119.507 120.400 0.193 0.000 2.097 75 K HA -0.189 4.130 4.320 -0.001 0.000 0.206 75 K C 2.128 178.822 176.600 0.157 0.000 1.049 75 K CA 1.321 57.702 56.287 0.157 0.000 0.933 75 K CB -0.413 32.176 32.500 0.148 0.000 0.717 75 K HN 0.304 nan 8.250 nan 0.000 0.442 76 Y N 0.809 121.129 120.300 0.035 0.000 2.128 76 Y HA -0.300 4.250 4.550 -0.001 0.000 0.284 76 Y C 1.976 177.914 175.900 0.064 0.000 1.154 76 Y CA 1.512 59.612 58.100 0.000 0.000 1.149 76 Y CB -0.622 37.817 38.460 -0.036 0.000 0.976 76 Y HN 0.067 nan 8.280 nan 0.000 0.505 77 F N 1.364 121.275 119.950 -0.065 0.000 2.095 77 F HA -0.214 4.313 4.527 -0.001 0.000 0.298 77 F C 2.129 177.951 175.800 0.037 0.000 1.104 77 F CA 2.352 60.358 58.000 0.011 0.000 1.232 77 F CB -0.659 38.235 39.000 -0.176 0.000 0.987 77 F HN 0.174 nan 8.300 nan 0.000 0.475 78 E N -0.107 119.995 120.200 -0.164 0.000 2.097 78 E HA -0.311 4.039 4.350 -0.001 0.000 0.196 78 E C 2.091 178.485 176.600 -0.344 0.000 1.000 78 E CA 1.669 57.921 56.400 -0.246 0.000 0.804 78 E CB -0.391 29.291 29.700 -0.030 0.000 0.740 78 E HN 0.632 nan 8.360 nan 0.000 0.454 79 Q N -0.722 118.879 119.800 -0.332 0.000 2.443 79 Q HA -0.160 4.180 4.340 -0.001 0.000 0.213 79 Q C 1.415 177.053 176.000 -0.603 0.000 0.982 79 Q CA 0.819 56.359 55.803 -0.437 0.000 0.894 79 Q CB -0.011 28.471 28.738 -0.426 0.000 0.947 79 Q HN 0.280 nan 8.270 nan 0.000 0.480 80 F N 0.042 119.747 119.950 -0.409 0.000 2.274 80 F HA 0.022 4.548 4.527 -0.001 0.000 0.288 80 F C 1.829 177.499 175.800 -0.216 0.000 1.069 80 F CA 0.389 58.291 58.000 -0.163 0.000 1.343 80 F CB -0.256 38.627 39.000 -0.196 0.000 1.089 80 F HN -0.032 nan 8.300 nan 0.000 0.517 81 N N 0.091 118.601 118.700 -0.317 0.000 2.405 81 N HA -0.180 4.559 4.740 -0.001 0.000 0.189 81 N C 1.625 177.062 175.510 -0.121 0.000 1.021 81 N CA 1.308 54.233 53.050 -0.208 0.000 0.891 81 N CB -0.345 37.994 38.487 -0.247 0.000 0.955 81 N HN 0.210 nan 8.380 nan 0.000 0.443 82 S N -1.349 114.211 115.700 -0.234 0.000 2.650 82 S HA 0.093 4.563 4.470 -0.001 0.000 0.219 82 S C 0.097 174.520 174.600 -0.296 0.000 0.960 82 S CA -0.244 57.785 58.200 -0.284 0.000 0.925 82 S CB -0.347 62.609 63.200 -0.407 0.000 0.775 82 S HN 0.020 nan 8.310 nan 0.000 0.525 83 F N 2.071 122.000 119.950 -0.034 0.000 2.420 83 F HA 0.483 5.009 4.527 -0.001 0.000 0.342 83 F C -1.175 174.633 175.800 0.014 0.000 1.113 83 F CA -2.311 55.694 58.000 0.007 0.000 1.059 83 F CB 0.858 39.899 39.000 0.068 0.000 1.128 83 F HN -0.066 nan 8.300 nan 0.000 0.475 84 P HA -0.395 nan 4.420 nan 0.000 0.218 84 P C 1.204 178.567 177.300 0.104 0.000 1.018 84 P CA 3.391 66.567 63.100 0.128 0.000 1.016 84 P CB 0.125 31.893 31.700 0.114 0.000 0.748 85 S N -4.897 110.867 115.700 0.106 0.000 1.895 85 S HA -0.213 4.257 4.470 -0.001 0.000 0.245 85 S C 1.347 175.982 174.600 0.059 0.000 1.057 85 S CA 1.768 60.018 58.200 0.085 0.000 1.369 85 S CB -2.613 60.638 63.200 0.085 0.000 1.690 85 S HN 0.569 nan 8.310 nan 0.000 0.555 86 T N -0.489 114.097 114.554 0.054 0.000 3.065 86 T HA 0.274 4.623 4.350 -0.001 0.000 0.252 86 T C 0.496 175.217 174.700 0.035 0.000 1.099 86 T CA 0.185 62.309 62.100 0.040 0.000 1.063 86 T CB 0.021 68.911 68.868 0.036 0.000 0.948 86 T HN 0.323 nan 8.240 nan 0.000 0.506 87 Q N 1.645 121.469 119.800 0.040 0.000 2.279 87 Q HA 0.278 4.618 4.340 -0.001 0.000 0.256 87 Q C 1.060 177.070 176.000 0.017 0.000 0.937 87 Q CA -0.138 55.683 55.803 0.029 0.000 0.933 87 Q CB 1.901 30.660 28.738 0.034 0.000 1.189 87 Q HN 0.411 nan 8.270 nan 0.000 0.417 88 K N 2.831 123.237 120.400 0.010 0.000 2.044 88 K HA -0.229 4.091 4.320 -0.001 0.000 0.210 88 K C 0.546 177.142 176.600 -0.008 0.000 1.049 88 K CA 1.820 58.110 56.287 0.004 0.000 0.927 88 K CB 0.320 32.822 32.500 0.003 0.000 0.713 88 K HN 0.517 nan 8.250 nan 0.000 0.443 89 D N -0.100 120.289 120.400 -0.017 0.000 2.123 89 D HA -0.129 4.510 4.640 -0.001 0.000 0.196 89 D C 1.826 178.087 176.300 -0.065 0.000 0.992 89 D CA 1.487 55.464 54.000 -0.039 0.000 0.833 89 D CB -0.521 40.250 40.800 -0.048 0.000 0.954 89 D HN 0.289 nan 8.370 nan 0.000 0.455 90 T N 0.951 115.465 114.554 -0.065 0.000 2.759 90 T HA -0.135 4.215 4.350 -0.001 0.000 0.269 90 T C 1.965 176.646 174.700 -0.031 0.000 1.042 90 T CA 0.965 63.018 62.100 -0.078 0.000 1.140 90 T CB 0.015 68.885 68.868 0.004 0.000 0.864 90 T HN 0.201 nan 8.240 nan 0.000 0.455 91 R N 0.350 120.847 120.500 -0.005 0.000 2.093 91 R HA 0.010 4.349 4.340 -0.001 0.000 0.224 91 R C 2.727 179.022 176.300 -0.007 0.000 1.101 91 R CA 1.319 57.426 56.100 0.013 0.000 0.979 91 R CB -0.528 29.785 30.300 0.021 0.000 0.877 91 R HN 0.310 nan 8.270 nan 0.000 0.441 92 T N 2.022 116.561 114.554 -0.024 0.000 2.737 92 T HA -0.125 4.224 4.350 -0.001 0.000 0.265 92 T C 1.755 176.417 174.700 -0.064 0.000 1.038 92 T CA 1.005 63.085 62.100 -0.033 0.000 1.144 92 T CB -0.244 68.607 68.868 -0.029 0.000 0.866 92 T HN 0.055 nan 8.240 nan 0.000 0.434 93 L N 1.307 122.478 121.223 -0.085 0.000 2.012 93 L HA -0.083 4.256 4.340 -0.001 0.000 0.210 93 L C 2.192 178.918 176.870 -0.240 0.000 1.073 93 L CA 1.873 56.630 54.840 -0.138 0.000 0.748 93 L CB -0.504 41.471 42.059 -0.139 0.000 0.891 93 L HN 0.112 nan 8.230 nan 0.000 0.431 94 K N -1.123 119.175 120.400 -0.169 0.000 2.148 94 K HA -0.132 4.187 4.320 -0.001 0.000 0.204 94 K C 2.212 178.823 176.600 0.018 0.000 1.050 94 K CA 1.362 57.611 56.287 -0.063 0.000 0.942 94 K CB -0.112 32.495 32.500 0.178 0.000 0.724 94 K HN 0.289 nan 8.250 nan 0.000 0.446 95 R N 0.615 121.111 120.500 -0.006 0.000 2.062 95 R HA 0.021 4.361 4.340 -0.001 0.000 0.229 95 R C 2.272 178.536 176.300 -0.059 0.000 1.128 95 R CA 0.928 57.033 56.100 0.008 0.000 0.960 95 R CB -0.251 30.052 30.300 0.005 0.000 0.855 95 R HN 0.092 nan 8.270 nan 0.000 0.432 96 L N 0.364 121.520 121.223 -0.110 0.000 2.042 96 L HA -0.220 4.119 4.340 -0.001 0.000 0.210 96 L C 2.248 178.984 176.870 -0.222 0.000 1.076 96 L CA 1.379 56.133 54.840 -0.143 0.000 0.749 96 L CB -0.402 41.572 42.059 -0.141 0.000 0.893 96 L HN 0.232 nan 8.230 nan 0.000 0.432 97 I N -1.223 119.129 120.570 -0.363 0.000 2.185 97 I HA -0.227 3.942 4.170 -0.001 0.000 0.235 97 I C 2.224 178.082 176.117 -0.432 0.000 1.069 97 I CA 1.199 62.180 61.300 -0.531 0.000 1.354 97 I CB -0.327 37.105 38.000 -0.948 0.000 1.093 97 I HN 0.032 nan 8.210 nan 0.000 0.411 98 F N 1.191 121.139 119.950 -0.003 0.000 2.451 98 F HA -0.028 4.498 4.527 -0.001 0.000 0.299 98 F C 2.438 178.243 175.800 0.008 0.000 1.101 98 F CA 0.774 58.807 58.000 0.055 0.000 1.436 98 F CB -1.008 38.032 39.000 0.066 0.000 1.074 98 F HN 0.011 nan 8.300 nan 0.000 0.553 99 A N -0.255 122.620 122.820 0.090 0.000 2.167 99 A HA -0.034 4.286 4.320 -0.001 0.000 0.214 99 A C 1.677 179.265 177.584 0.007 0.000 1.151 99 A CA 1.055 53.121 52.037 0.049 0.000 0.735 99 A CB -0.445 18.566 19.000 0.019 0.000 0.802 99 A HN 0.311 nan 8.150 nan 0.000 0.467 100 N N -0.406 118.279 118.700 -0.024 0.000 2.184 100 N HA 0.245 4.985 4.740 -0.001 0.000 0.206 100 N C 0.444 175.915 175.510 -0.065 0.000 1.151 100 N CA 0.584 53.601 53.050 -0.055 0.000 0.878 100 N CB 0.335 38.767 38.487 -0.092 0.000 1.014 100 N HN 0.387 nan 8.380 nan 0.000 0.512 101 A N 0.795 123.592 122.820 -0.037 0.000 2.366 101 A HA 0.345 4.665 4.320 -0.001 0.000 0.249 101 A C 0.719 178.219 177.584 -0.141 0.000 1.084 101 A CA 0.162 52.129 52.037 -0.116 0.000 0.794 101 A CB 0.370 19.326 19.000 -0.074 0.000 1.034 101 A HN 0.290 nan 8.150 nan 0.000 0.491 102 N N -1.762 116.800 118.700 -0.230 0.000 2.249 102 N HA 0.269 5.009 4.740 -0.001 0.000 0.239 102 N C -1.356 174.160 175.510 0.010 0.000 1.185 102 N CA -0.056 52.932 53.050 -0.104 0.000 0.825 102 N CB 0.477 38.922 38.487 -0.069 0.000 1.372 102 N HN 0.504 nan 8.380 nan 0.000 0.472 103 F N 0.691 120.538 119.950 -0.172 0.000 2.173 103 F HA -0.168 4.359 4.527 -0.001 0.000 0.477 103 F C -1.114 174.627 175.800 -0.099 0.000 1.237 103 F CA -0.321 57.600 58.000 -0.131 0.000 1.543 103 F CB -1.053 37.883 39.000 -0.105 0.000 2.432 103 F HN -0.291 nan 8.300 nan 0.000 0.736 104 V N 3.419 123.389 119.914 0.092 0.000 2.914 104 V HA 0.562 4.682 4.120 -0.001 0.000 0.314 104 V C -0.143 175.970 176.094 0.031 0.000 1.084 104 V CA -1.099 61.219 62.300 0.030 0.000 0.963 104 V CB 2.401 34.203 31.823 -0.035 0.000 1.025 104 V HN 0.419 nan 8.190 nan 0.000 0.432 105 D N 1.344 121.750 120.400 0.010 0.000 2.177 105 D HA 0.423 5.063 4.640 -0.001 0.000 0.247 105 D C -0.605 175.687 176.300 -0.013 0.000 1.063 105 D CA -0.128 53.876 54.000 0.007 0.000 0.867 105 D CB 2.389 43.189 40.800 0.001 0.000 1.168 105 D HN 0.236 nan 8.370 nan 0.000 0.445 106 V N 3.159 123.067 119.914 -0.010 0.000 2.432 106 V HA 0.041 4.160 4.120 -0.001 0.000 0.271 106 V C 0.564 176.654 176.094 -0.006 0.000 1.046 106 V CA -0.707 61.581 62.300 -0.020 0.000 0.945 106 V CB 0.988 32.807 31.823 -0.007 0.000 0.992 106 V HN 0.536 nan 8.190 nan 0.000 0.471 107 D N 3.235 123.628 120.400 -0.012 0.000 2.384 107 D HA 0.048 4.687 4.640 -0.001 0.000 0.244 107 D C 1.476 177.776 176.300 -0.001 0.000 1.251 107 D CA 0.269 54.265 54.000 -0.007 0.000 0.961 107 D CB 0.503 41.296 40.800 -0.010 0.000 1.116 107 D HN 0.548 nan 8.370 nan 0.000 0.484 108 T N -2.391 112.164 114.554 0.000 0.000 2.699 108 T HA -0.185 4.165 4.350 -0.001 0.000 0.268 108 T C 1.811 176.514 174.700 0.004 0.000 1.036 108 T CA 1.460 63.562 62.100 0.003 0.000 1.147 108 T CB -0.875 67.994 68.868 0.002 0.000 0.862 108 T HN 0.580 nan 8.240 nan 0.000 0.446 109 A N 1.101 123.921 122.820 0.001 0.000 2.252 109 A HA 0.528 4.848 4.320 -0.001 0.000 0.207 109 A C 1.900 179.484 177.584 -0.000 0.000 1.194 109 A CA 0.566 52.603 52.037 0.001 0.000 0.809 109 A CB -1.389 17.610 19.000 -0.002 0.000 0.814 109 A HN 1.476 nan 8.150 nan 0.000 0.482 110 G N -0.560 108.240 108.800 0.001 0.000 2.198 110 G HA2 -0.263 3.697 3.960 -0.001 0.000 0.257 110 G HA3 -0.263 3.697 3.960 -0.001 0.000 0.257 110 G C 0.055 174.943 174.900 -0.019 0.000 1.042 110 G CA 0.424 45.524 45.100 0.000 0.000 0.791 110 G HN 0.694 nan 8.290 nan 0.000 0.502 111 R N -1.329 119.157 120.500 -0.023 0.000 2.604 111 R HA 0.740 5.079 4.340 -0.001 0.000 0.287 111 R C -0.256 176.015 176.300 -0.048 0.000 0.970 111 R CA -0.799 55.279 56.100 -0.035 0.000 0.946 111 R CB 2.315 32.599 30.300 -0.025 0.000 1.127 111 R HN 0.124 nan 8.270 nan 0.000 0.473 112 V N 3.244 123.119 119.914 -0.064 0.000 2.487 112 V HA 0.299 4.419 4.120 -0.001 0.000 0.298 112 V C -0.479 175.578 176.094 -0.061 0.000 1.028 112 V CA -0.835 61.419 62.300 -0.076 0.000 0.860 112 V CB 1.863 33.613 31.823 -0.122 0.000 0.991 112 V HN 0.575 nan 8.190 nan 0.000 0.427 113 L N 5.986 127.179 121.223 -0.051 0.000 2.281 113 L HA 0.517 4.856 4.340 -0.001 0.000 0.285 113 L C -0.461 176.379 176.870 -0.050 0.000 1.074 113 L CA -0.281 54.533 54.840 -0.042 0.000 0.817 113 L CB 0.785 42.824 42.059 -0.032 0.000 1.168 113 L HN 0.567 nan 8.230 nan 0.000 0.434 114 I N 7.430 127.970 120.570 -0.050 0.000 2.352 114 I HA 0.224 4.394 4.170 -0.001 0.000 0.290 114 I C -1.898 174.190 176.117 -0.049 0.000 1.036 114 I CA -1.912 59.354 61.300 -0.057 0.000 1.336 114 I CB 0.992 38.957 38.000 -0.058 0.000 1.407 114 I HN 0.420 nan 8.210 nan 0.000 0.497 115 P HA -0.040 nan 4.420 nan 0.000 0.264 115 P C 0.395 177.670 177.300 -0.042 0.000 1.179 115 P CA 0.189 63.263 63.100 -0.044 0.000 0.763 115 P CB 0.481 32.151 31.700 -0.049 0.000 0.806 116 N N 2.525 121.205 118.700 -0.034 0.000 2.069 116 N HA -0.190 4.549 4.740 -0.001 0.000 0.191 116 N C 1.368 176.857 175.510 -0.035 0.000 1.031 116 N CA 2.073 55.105 53.050 -0.031 0.000 0.852 116 N CB -0.794 37.678 38.487 -0.024 0.000 1.018 116 N HN 0.608 nan 8.380 nan 0.000 0.423 117 N N 0.369 119.047 118.700 -0.037 0.000 2.149 117 N HA -0.133 4.606 4.740 -0.001 0.000 0.188 117 N C 1.516 176.994 175.510 -0.054 0.000 1.019 117 N CA 0.954 53.979 53.050 -0.042 0.000 0.857 117 N CB -0.380 38.082 38.487 -0.041 0.000 0.997 117 N HN 0.021 nan 8.380 nan 0.000 0.426 118 L N 0.752 121.938 121.223 -0.062 0.000 2.072 118 L HA 0.043 4.383 4.340 -0.001 0.000 0.205 118 L C 2.231 179.058 176.870 -0.072 0.000 1.079 118 L CA 0.888 55.681 54.840 -0.078 0.000 0.752 118 L CB -0.836 41.171 42.059 -0.087 0.000 0.906 118 L HN 0.309 nan 8.230 nan 0.000 0.436 119 I N 0.107 120.643 120.570 -0.056 0.000 2.315 119 I HA -0.316 3.854 4.170 -0.001 0.000 0.251 119 I C 2.018 178.111 176.117 -0.041 0.000 1.125 119 I CA 1.254 62.527 61.300 -0.045 0.000 1.392 119 I CB -0.946 37.034 38.000 -0.033 0.000 1.065 119 I HN 0.428 nan 8.210 nan 0.000 0.424 120 N N 0.568 119.243 118.700 -0.041 0.000 2.251 120 N HA -0.111 4.629 4.740 -0.001 0.000 0.181 120 N C 1.410 176.894 175.510 -0.044 0.000 1.019 120 N CA 0.845 53.874 53.050 -0.035 0.000 0.862 120 N CB -0.293 38.177 38.487 -0.030 0.000 0.992 120 N HN 0.286 nan 8.380 nan 0.000 0.429 121 D N 1.728 122.092 120.400 -0.061 0.000 2.137 121 D HA -0.113 4.526 4.640 -0.001 0.000 0.189 121 D C 0.686 176.936 176.300 -0.083 0.000 0.998 121 D CA 1.053 55.007 54.000 -0.076 0.000 0.839 121 D CB -0.391 40.349 40.800 -0.100 0.000 0.962 121 D HN 0.214 nan 8.370 nan 0.000 0.446 122 A N 0.873 123.632 122.820 -0.102 0.000 2.366 122 A HA 0.165 4.484 4.320 -0.001 0.000 0.272 122 A C 0.379 177.931 177.584 -0.053 0.000 1.135 122 A CA -0.417 51.554 52.037 -0.110 0.000 0.804 122 A CB 0.449 19.356 19.000 -0.155 0.000 1.064 122 A HN -0.090 nan 8.150 nan 0.000 0.499 123 K N 3.117 123.505 120.400 -0.019 0.000 3.245 123 K HA 0.092 4.412 4.320 -0.001 0.000 0.285 123 K C -0.286 176.322 176.600 0.013 0.000 1.156 123 K CA -0.108 56.181 56.287 0.003 0.000 1.162 123 K CB -1.189 31.325 32.500 0.024 0.000 1.365 123 K HN 0.479 nan 8.250 nan 0.000 0.316 124 L N 1.132 122.354 121.223 -0.003 0.000 2.506 124 L HA -0.085 4.255 4.340 -0.001 0.000 0.281 124 L C 1.336 178.212 176.870 0.010 0.000 1.228 124 L CA 1.102 55.946 54.840 0.006 0.000 0.850 124 L CB 0.180 42.231 42.059 -0.013 0.000 1.110 124 L HN 0.435 nan 8.230 nan 0.000 0.496 125 D N 0.583 120.994 120.400 0.018 0.000 2.617 125 D HA 0.154 4.794 4.640 -0.001 0.000 0.124 125 D C -0.592 175.718 176.300 0.017 0.000 1.490 125 D CA 0.039 54.050 54.000 0.017 0.000 1.487 125 D CB 0.573 41.388 40.800 0.024 0.000 1.992 125 D HN 0.335 nan 8.370 nan 0.000 0.237 126 K N 0.468 120.883 120.400 0.025 0.000 2.582 126 K HA 0.311 4.631 4.320 -0.001 0.000 0.259 126 K C -1.796 174.824 176.600 0.034 0.000 0.973 126 K CA -0.289 56.012 56.287 0.024 0.000 0.880 126 K CB 0.975 33.487 32.500 0.020 0.000 1.310 126 K HN 0.171 nan 8.250 nan 0.000 0.443 127 E N 4.022 124.244 120.200 0.036 0.000 7.243 127 E HA -0.097 4.253 4.350 -0.001 0.000 0.192 127 E C -0.823 175.812 176.600 0.059 0.000 0.948 127 E CA 0.063 56.490 56.400 0.046 0.000 1.637 127 E CB -0.258 29.472 29.700 0.050 0.000 0.907 127 E HN 0.357 nan 8.360 nan 0.000 0.281 128 I N 1.776 122.378 120.570 0.054 0.000 2.822 128 I HA 0.559 4.729 4.170 -0.001 0.000 0.312 128 I C 0.649 176.803 176.117 0.062 0.000 1.011 128 I CA -0.958 60.380 61.300 0.063 0.000 1.105 128 I CB 1.783 39.808 38.000 0.042 0.000 1.291 128 I HN 0.179 nan 8.210 nan 0.000 0.474 129 V N 4.961 124.912 119.914 0.061 0.000 2.577 129 V HA 0.436 4.556 4.120 -0.001 0.000 0.303 129 V C -0.341 175.761 176.094 0.013 0.000 1.042 129 V CA -0.591 61.702 62.300 -0.011 0.000 0.872 129 V CB 2.392 34.107 31.823 -0.180 0.000 0.998 129 V HN 0.386 nan 8.190 nan 0.000 0.423 130 L N 6.358 127.619 121.223 0.063 0.000 2.305 130 L HA 0.671 5.010 4.340 -0.001 0.000 0.284 130 L C -0.471 176.486 176.870 0.145 0.000 1.013 130 L CA -0.521 54.384 54.840 0.109 0.000 0.819 130 L CB 1.650 43.772 42.059 0.105 0.000 1.227 130 L HN 0.676 nan 8.230 nan 0.000 0.417 131 I N -0.126 120.486 120.570 0.070 0.000 2.465 131 I HA 0.678 4.848 4.170 -0.001 0.000 0.291 131 I C 0.409 176.563 176.117 0.062 0.000 1.014 131 I CA -0.649 60.679 61.300 0.047 0.000 1.093 131 I CB 1.865 39.812 38.000 -0.088 0.000 1.267 131 I HN 0.530 nan 8.210 nan 0.000 0.431 132 G N 4.753 113.603 108.800 0.083 0.000 2.406 132 G HA2 0.289 4.248 3.960 -0.001 0.000 0.251 132 G HA3 0.289 4.248 3.960 -0.001 0.000 0.251 132 G C 0.016 174.868 174.900 -0.080 0.000 1.271 132 G CA -0.250 44.836 45.100 -0.025 0.000 0.859 132 G HN 0.740 nan 8.290 nan 0.000 0.540 133 Q N 1.983 121.649 119.800 -0.224 0.000 2.129 133 Q HA 0.168 4.508 4.340 -0.001 0.000 0.274 133 Q C 0.632 176.597 176.000 -0.059 0.000 0.854 133 Q CA -0.826 54.831 55.803 -0.244 0.000 1.123 133 Q CB -0.064 28.217 28.738 -0.761 0.000 1.226 133 Q HN 0.759 nan 8.270 nan 0.000 0.454 134 F N 0.584 120.419 119.950 -0.191 0.000 2.555 134 F HA -0.499 4.027 4.527 -0.000 0.000 0.706 134 F C 1.116 176.849 175.800 -0.112 0.000 0.486 134 F CA 2.513 60.437 58.000 -0.126 0.000 0.722 134 F CB -0.580 38.400 39.000 -0.033 0.000 1.605 134 F HN 0.249 nan 8.300 nan 0.000 0.268 135 D N -0.742 119.837 120.400 0.298 0.000 2.162 135 D HA 0.020 4.660 4.640 -0.001 0.000 0.203 135 D C 0.781 177.256 176.300 0.292 0.000 0.967 135 D CA 1.890 56.098 54.000 0.346 0.000 0.840 135 D CB -0.102 40.962 40.800 0.441 0.000 0.972 135 D HN 0.723 nan 8.370 nan 0.000 0.482 136 H N -2.488 116.623 119.070 0.067 0.000 3.015 136 H HA 0.510 5.065 4.556 -0.001 0.000 0.282 136 H C -1.364 173.996 175.328 0.052 0.000 1.508 136 H CA -0.890 55.209 56.048 0.084 0.000 1.209 136 H CB 0.651 30.450 29.762 0.062 0.000 1.869 136 H HN -0.148 nan 8.280 nan 0.000 0.591 137 L N 0.643 121.959 121.223 0.157 0.000 2.362 137 L HA 0.371 4.710 4.340 -0.001 0.000 0.271 137 L C -0.405 176.553 176.870 0.147 0.000 1.002 137 L CA -0.272 54.613 54.840 0.076 0.000 0.818 137 L CB 1.900 44.044 42.059 0.141 0.000 1.298 137 L HN 0.681 nan 8.230 nan 0.000 0.420 138 E N 4.077 124.353 120.200 0.127 0.000 2.187 138 E HA 0.493 4.842 4.350 -0.001 0.000 0.268 138 E C -1.119 175.571 176.600 0.150 0.000 0.896 138 E CA -0.524 55.977 56.400 0.169 0.000 0.766 138 E CB 2.400 32.301 29.700 0.334 0.000 1.142 138 E HN 0.409 nan 8.360 nan 0.000 0.408 139 I N 2.862 123.436 120.570 0.007 0.000 2.336 139 I HA 0.343 4.513 4.170 -0.001 0.000 0.292 139 I C -0.767 175.337 176.117 -0.022 0.000 0.991 139 I CA -0.516 60.796 61.300 0.020 0.000 1.227 139 I CB 0.628 38.600 38.000 -0.046 0.000 1.366 139 I HN 0.378 nan 8.210 nan 0.000 0.466 140 W N 3.725 124.966 121.300 -0.098 0.000 2.902 140 W HA 0.322 4.981 4.660 -0.001 0.000 0.346 140 W C -0.374 176.132 176.519 -0.021 0.000 1.139 140 W CA -0.548 56.759 57.345 -0.063 0.000 1.139 140 W CB 0.879 30.280 29.460 -0.098 0.000 1.439 140 W HN 0.335 nan 8.180 nan 0.000 0.558 141 D N 1.276 121.864 120.400 0.313 0.000 2.295 141 D HA 0.105 4.744 4.640 -0.001 0.000 0.248 141 D C 1.183 177.643 176.300 0.266 0.000 1.154 141 D CA -0.019 54.105 54.000 0.208 0.000 0.857 141 D CB 1.317 42.214 40.800 0.162 0.000 1.117 141 D HN 0.398 nan 8.370 nan 0.000 0.468 142 K N 3.310 123.821 120.400 0.185 0.000 2.059 142 K HA -0.325 3.995 4.320 -0.001 0.000 0.212 142 K C 1.617 178.331 176.600 0.191 0.000 1.050 142 K CA 1.690 58.085 56.287 0.179 0.000 0.927 142 K CB 0.035 32.604 32.500 0.115 0.000 0.714 142 K HN 0.276 nan 8.250 nan 0.000 0.447 143 K N 0.675 121.167 120.400 0.153 0.000 2.026 143 K HA -0.123 4.197 4.320 -0.001 0.000 0.208 143 K C 1.943 178.643 176.600 0.167 0.000 1.048 143 K CA 1.371 57.736 56.287 0.130 0.000 0.929 143 K CB -0.406 32.153 32.500 0.100 0.000 0.713 143 K HN 0.129 nan 8.250 nan 0.000 0.439 144 L N 0.003 121.366 121.223 0.233 0.000 2.017 144 L HA -0.137 4.202 4.340 -0.001 0.000 0.208 144 L C 2.286 179.389 176.870 0.389 0.000 1.073 144 L CA 1.746 56.773 54.840 0.311 0.000 0.745 144 L CB -0.918 41.353 42.059 0.354 0.000 0.894 144 L HN 0.288 nan 8.230 nan 0.000 0.432 145 Y N 0.736 121.179 120.300 0.238 0.000 2.145 145 Y HA -0.267 4.283 4.550 -0.001 0.000 0.286 145 Y C 2.447 178.286 175.900 -0.102 0.000 1.145 145 Y CA 1.904 59.899 58.100 -0.175 0.000 1.148 145 Y CB -0.230 38.009 38.460 -0.369 0.000 0.981 145 Y HN 0.306 nan 8.280 nan 0.000 0.507 146 E N -0.354 119.817 120.200 -0.049 0.000 2.110 146 E HA -0.215 4.134 4.350 -0.001 0.000 0.193 146 E C 1.684 178.221 176.600 -0.106 0.000 0.988 146 E CA 1.314 57.634 56.400 -0.134 0.000 0.804 146 E CB -0.162 29.530 29.700 -0.014 0.000 0.745 146 E HN 0.540 nan 8.360 nan 0.000 0.458 147 D N 0.031 120.431 120.400 0.001 0.000 2.144 147 D HA -0.161 4.478 4.640 -0.001 0.000 0.200 147 D C 1.669 177.977 176.300 0.014 0.000 0.978 147 D CA 0.799 54.812 54.000 0.022 0.000 0.833 147 D CB -0.354 40.497 40.800 0.084 0.000 0.961 147 D HN 0.225 nan 8.370 nan 0.000 0.470 148 Y N 1.026 121.270 120.300 -0.093 0.000 2.145 148 Y HA -0.184 4.365 4.550 -0.001 0.000 0.286 148 Y C 1.958 177.737 175.900 -0.201 0.000 1.145 148 Y CA 1.111 59.154 58.100 -0.094 0.000 1.148 148 Y CB -0.241 38.155 38.460 -0.106 0.000 0.981 148 Y HN -0.136 nan 8.280 nan 0.000 0.507 149 L N 0.379 121.405 121.223 -0.328 0.000 2.056 149 L HA -0.090 4.250 4.340 -0.001 0.000 0.207 149 L C 2.703 179.405 176.870 -0.280 0.000 1.078 149 L CA 1.861 56.467 54.840 -0.389 0.000 0.749 149 L CB -1.755 40.033 42.059 -0.452 0.000 0.901 149 L HN 0.374 nan 8.230 nan 0.000 0.433 150 A N -0.660 122.038 122.820 -0.203 0.000 1.908 150 A HA -0.152 4.168 4.320 -0.001 0.000 0.218 150 A C 1.658 179.160 177.584 -0.138 0.000 1.181 150 A CA 1.412 53.367 52.037 -0.137 0.000 0.627 150 A CB -0.496 18.451 19.000 -0.088 0.000 0.818 150 A HN 0.509 nan 8.150 nan 0.000 0.445 151 N N -0.316 118.287 118.700 -0.161 0.000 2.465 151 N HA 0.319 5.059 4.740 -0.001 0.000 0.294 151 N C 0.164 175.531 175.510 -0.238 0.000 1.333 151 N CA 0.994 53.953 53.050 -0.153 0.000 0.932 151 N CB -0.158 38.260 38.487 -0.114 0.000 1.092 151 N HN 0.777 nan 8.380 nan 0.000 0.519 152 S N -0.962 114.593 115.700 -0.243 0.000 3.215 152 S HA -0.162 4.307 4.470 -0.001 0.000 0.857 152 S C -0.233 174.259 174.600 -0.181 0.000 1.076 152 S CA 0.110 58.143 58.200 -0.278 0.000 1.173 152 S CB -1.388 61.489 63.200 -0.537 0.000 0.827 152 S HN 0.502 nan 8.310 nan 0.000 0.258 153 E N 2.362 122.487 120.200 -0.125 0.000 2.816 153 E HA 0.477 4.826 4.350 -0.001 0.000 0.260 153 E C 0.983 177.536 176.600 -0.078 0.000 1.414 153 E CA -0.150 56.199 56.400 -0.086 0.000 1.074 153 E CB 0.292 29.956 29.700 -0.058 0.000 1.123 153 E HN 1.020 nan 8.360 nan 0.000 0.664 154 S N 0.124 115.791 115.700 -0.056 0.000 2.585 154 S HA -0.002 4.467 4.470 -0.001 0.000 0.273 154 S C 0.903 175.482 174.600 -0.035 0.000 1.339 154 S CA -0.660 57.513 58.200 -0.046 0.000 1.028 154 S CB 0.835 64.014 63.200 -0.036 0.000 0.906 154 S HN 0.527 nan 8.310 nan 0.000 0.528 155 L N 1.009 122.214 121.223 -0.029 0.000 2.042 155 L HA -0.067 4.272 4.340 -0.001 0.000 0.210 155 L C 2.132 178.994 176.870 -0.014 0.000 1.076 155 L CA 2.009 56.839 54.840 -0.017 0.000 0.749 155 L CB -1.165 40.886 42.059 -0.013 0.000 0.893 155 L HN 0.805 nan 8.230 nan 0.000 0.432 156 E N -0.894 119.296 120.200 -0.016 0.000 2.047 156 E HA -0.127 4.222 4.350 -0.001 0.000 0.191 156 E C 2.107 178.698 176.600 -0.014 0.000 0.987 156 E CA 1.750 58.142 56.400 -0.014 0.000 0.799 156 E CB -0.722 28.970 29.700 -0.014 0.000 0.752 156 E HN 0.459 nan 8.360 nan 0.000 0.449 157 T N 0.349 114.892 114.554 -0.018 0.000 2.708 157 T HA -0.126 4.223 4.350 -0.001 0.000 0.266 157 T C 1.997 176.689 174.700 -0.015 0.000 1.037 157 T CA 1.269 63.358 62.100 -0.018 0.000 1.146 157 T CB -0.339 68.515 68.868 -0.023 0.000 0.865 157 T HN -0.037 nan 8.240 nan 0.000 0.435 158 V N 1.418 121.323 119.914 -0.015 0.000 2.427 158 V HA -0.110 4.009 4.120 -0.001 0.000 0.248 158 V C 2.820 178.912 176.094 -0.003 0.000 1.051 158 V CA 1.553 63.848 62.300 -0.008 0.000 1.048 158 V CB -1.077 30.744 31.823 -0.005 0.000 0.666 158 V HN 0.523 nan 8.190 nan 0.000 0.456 159 A N -0.142 122.676 122.820 -0.003 0.000 1.873 159 A HA -0.242 4.077 4.320 -0.001 0.000 0.215 159 A C 2.143 179.724 177.584 -0.005 0.000 1.186 159 A CA 1.887 53.922 52.037 -0.002 0.000 0.616 159 A CB -0.554 18.444 19.000 -0.003 0.000 0.823 159 A HN 0.512 nan 8.150 nan 0.000 0.442 160 E N 0.174 120.370 120.200 -0.007 0.000 2.273 160 E HA -0.162 4.187 4.350 -0.001 0.000 0.198 160 E C 1.953 178.549 176.600 -0.006 0.000 1.002 160 E CA 1.187 57.582 56.400 -0.007 0.000 0.828 160 E CB -0.183 29.512 29.700 -0.008 0.000 0.747 160 E HN 0.605 nan 8.360 nan 0.000 0.491 161 R N -0.703 119.794 120.500 -0.005 0.000 2.297 161 R HA 0.090 4.430 4.340 -0.001 0.000 0.197 161 R C 0.515 176.813 176.300 -0.003 0.000 0.943 161 R CA -0.056 56.041 56.100 -0.004 0.000 1.038 161 R CB 0.043 30.340 30.300 -0.004 0.000 0.957 161 R HN 0.216 nan 8.270 nan 0.000 0.484 162 M N 0.000 119.598 119.600 -0.003 0.000 2.572 162 M HA 0.000 4.479 4.480 -0.001 0.000 0.227 162 M CA 0.000 55.298 55.300 -0.004 0.000 0.988 162 M CB 0.000 32.598 32.600 -0.003 0.000 1.302 162 M HN 0.000 nan 8.290 nan 0.000 0.411