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 2gj3_1_B DATA FIRST_RESID 21 DATA SEQUENCE ELLPEIFRQT VEHAPIAISI TDLKANILYA NRAFRTITGY GSEEVLGKNE DATA SEQUENCE SILSNGTTPR LVYQALWGRL AQKKPWSGVL VNRRKDKTLY LAELTVAPVL DATA SEQUENCE NEAGETIYYL GMHRDTSEL 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 21 E HA 0.000 nan 4.350 nan 0.000 0.291 21 E C 0.000 176.635 176.600 0.058 0.000 1.382 21 E CA 0.000 56.432 56.400 0.053 0.000 0.976 21 E CB 0.000 nan 29.700 nan 0.000 0.812 22 L N 1.965 123.236 121.223 0.079 0.000 2.742 22 L HA -0.054 4.290 4.340 0.007 0.000 0.297 22 L C 0.885 177.810 176.870 0.092 0.000 1.238 22 L CA 0.210 55.100 54.840 0.084 0.000 0.895 22 L CB -0.047 42.102 42.059 0.150 0.000 1.166 22 L HN 0.652 nan 8.230 nan 0.000 0.494 23 L N 6.826 128.069 121.223 0.034 0.000 2.534 23 L HA 0.009 4.353 4.340 0.007 0.000 0.271 23 L C -0.862 176.054 176.870 0.077 0.000 1.178 23 L CA -1.193 53.668 54.840 0.036 0.000 0.907 23 L CB 0.203 42.262 42.059 -0.001 0.000 1.164 23 L HN 0.515 nan 8.230 nan 0.000 0.482 24 P HA -0.128 nan 4.420 nan 0.000 0.223 24 P C 0.886 178.301 177.300 0.191 0.000 1.151 24 P CA 0.854 64.089 63.100 0.226 0.000 0.787 24 P CB 0.378 32.155 31.700 0.128 0.000 0.788 25 E N 0.672 120.917 120.200 0.075 0.000 2.171 25 E HA -0.187 4.168 4.350 0.007 0.000 0.197 25 E C 2.043 178.641 176.600 -0.004 0.000 0.997 25 E CA 1.140 57.560 56.400 0.033 0.000 0.810 25 E CB -1.249 28.456 29.700 0.008 0.000 0.738 25 E HN 0.482 nan 8.360 nan 0.000 0.467 26 I N -2.616 117.898 120.570 -0.094 0.000 2.676 26 I HA -0.135 4.039 4.170 0.007 0.000 0.259 26 I C 1.502 177.450 176.117 -0.282 0.000 1.194 26 I CA 0.978 62.142 61.300 -0.225 0.000 1.473 26 I CB -0.285 37.508 38.000 -0.345 0.000 1.096 26 I HN -0.119 nan 8.210 nan 0.000 0.443 27 F N 1.796 121.737 119.950 -0.015 0.000 2.113 27 F HA -0.039 4.491 4.527 0.006 0.000 0.297 27 F C 2.870 178.644 175.800 -0.044 0.000 1.103 27 F CA 1.736 59.720 58.000 -0.027 0.000 1.248 27 F CB -0.695 38.282 39.000 -0.039 0.000 0.999 27 F HN -0.027 nan 8.300 nan 0.000 0.475 28 R N 0.544 121.097 120.500 0.089 0.000 2.091 28 R HA -0.207 4.137 4.340 0.007 0.000 0.238 28 R C 2.095 178.410 176.300 0.025 0.000 1.136 28 R CA 1.839 57.932 56.100 -0.011 0.000 0.959 28 R CB -0.339 29.935 30.300 -0.043 0.000 0.856 28 R HN 0.358 nan 8.270 nan 0.000 0.437 29 Q N -0.721 119.106 119.800 0.046 0.000 2.124 29 Q HA -0.123 4.222 4.340 0.007 0.000 0.202 29 Q C 2.000 178.090 176.000 0.149 0.000 0.977 29 Q CA 2.130 58.002 55.803 0.116 0.000 0.850 29 Q CB 0.017 28.804 28.738 0.081 0.000 0.901 29 Q HN 0.396 nan 8.270 nan 0.000 0.429 30 T N 0.533 115.124 114.554 0.061 0.000 2.708 30 T HA -0.137 4.217 4.350 0.007 0.000 0.266 30 T C 2.036 176.792 174.700 0.094 0.000 1.037 30 T CA 1.389 63.527 62.100 0.063 0.000 1.146 30 T CB -0.333 68.534 68.868 -0.001 0.000 0.865 30 T HN 0.052 nan 8.240 nan 0.000 0.435 31 V N 1.551 121.512 119.914 0.078 0.000 2.252 31 V HA -0.222 3.902 4.120 0.007 0.000 0.249 31 V C 2.613 178.773 176.094 0.110 0.000 1.056 31 V CA 2.215 64.565 62.300 0.083 0.000 1.022 31 V CB -0.702 31.125 31.823 0.007 0.000 0.641 31 V HN 0.451 nan 8.190 nan 0.000 0.445 32 E N -0.067 120.184 120.200 0.085 0.000 2.097 32 E HA -0.234 4.120 4.350 0.007 0.000 0.196 32 E C 1.953 178.413 176.600 -0.234 0.000 1.000 32 E CA 1.727 58.105 56.400 -0.037 0.000 0.804 32 E CB -0.231 29.373 29.700 -0.159 0.000 0.740 32 E HN 0.750 nan 8.360 nan 0.000 0.454 33 H N -0.749 118.364 119.070 0.071 0.000 2.529 33 H HA 0.430 4.991 4.556 0.007 0.000 0.277 33 H C -0.075 175.275 175.328 0.036 0.000 1.004 33 H CA 0.354 56.428 56.048 0.043 0.000 1.167 33 H CB -0.032 29.745 29.762 0.025 0.000 1.445 33 H HN 0.158 nan 8.280 nan 0.000 0.554 34 A N 2.925 125.816 122.820 0.118 0.000 2.407 34 A HA 0.203 4.527 4.320 0.007 0.000 0.248 34 A C -1.616 176.006 177.584 0.062 0.000 1.082 34 A CA -1.075 51.015 52.037 0.087 0.000 0.785 34 A CB 0.240 19.287 19.000 0.079 0.000 1.020 34 A HN 0.048 nan 8.150 nan 0.000 0.489 35 P HA 0.335 nan 4.420 nan 0.000 0.214 35 P C -0.866 176.436 177.300 0.004 0.000 1.807 35 P CA 0.346 63.458 63.100 0.020 0.000 0.921 35 P CB -0.471 31.239 31.700 0.016 0.000 1.835 36 I N -0.765 119.810 120.570 0.009 0.000 2.752 36 I HA 0.610 4.784 4.170 0.007 0.000 0.295 36 I C -1.114 174.997 176.117 -0.009 0.000 1.219 36 I CA -1.224 60.070 61.300 -0.010 0.000 1.030 36 I CB 2.417 40.432 38.000 0.025 0.000 1.259 36 I HN -0.039 nan 8.210 nan 0.000 0.423 37 A N 7.834 130.592 122.820 -0.103 0.000 2.492 37 A HA 0.604 4.928 4.320 0.007 0.000 0.254 37 A C -0.506 177.178 177.584 0.167 0.000 1.091 37 A CA 0.331 52.335 52.037 -0.055 0.000 0.768 37 A CB -0.381 18.305 19.000 -0.523 0.000 1.028 37 A HN 0.616 nan 8.150 nan 0.000 0.498 38 I N 2.678 123.409 120.570 0.270 0.000 2.499 38 I HA 0.348 4.523 4.170 0.007 0.000 0.288 38 I C 0.064 176.278 176.117 0.163 0.000 1.048 38 I CA -0.190 61.255 61.300 0.241 0.000 1.062 38 I CB 2.383 40.504 38.000 0.201 0.000 1.238 38 I HN 0.732 nan 8.210 nan 0.000 0.426 39 S N 6.406 122.173 115.700 0.112 0.000 2.599 39 S HA 0.819 5.293 4.470 0.007 0.000 0.294 39 S C -0.791 173.855 174.600 0.076 0.000 1.094 39 S CA -0.810 57.343 58.200 -0.078 0.000 0.931 39 S CB 2.366 65.366 63.200 -0.334 0.000 1.093 39 S HN 0.440 nan 8.310 nan 0.000 0.488 40 I N 1.945 122.568 120.570 0.088 0.000 2.466 40 I HA 0.514 4.688 4.170 0.007 0.000 0.289 40 I C -0.057 176.106 176.117 0.077 0.000 1.026 40 I CA -0.437 60.907 61.300 0.074 0.000 1.078 40 I CB 2.448 40.435 38.000 -0.021 0.000 1.249 40 I HN 0.959 nan 8.210 nan 0.000 0.429 41 T N 0.334 114.977 114.554 0.148 0.000 2.930 41 T HA 0.532 4.886 4.350 0.007 0.000 0.290 41 T C -0.543 174.315 174.700 0.264 0.000 1.052 41 T CA -0.938 61.271 62.100 0.182 0.000 1.017 41 T CB 1.985 70.977 68.868 0.207 0.000 1.137 41 T HN 0.550 nan 8.240 nan 0.000 0.511 42 D N 0.814 121.347 120.400 0.221 0.000 2.414 42 D HA 0.124 4.768 4.640 0.007 0.000 0.259 42 D C 1.373 177.760 176.300 0.144 0.000 1.269 42 D CA -0.922 53.175 54.000 0.161 0.000 1.028 42 D CB 0.138 41.003 40.800 0.109 0.000 1.093 42 D HN 0.500 nan 8.370 nan 0.000 0.545 43 L N -1.184 120.061 121.223 0.038 0.000 2.549 43 L HA -0.044 4.300 4.340 0.007 0.000 0.229 43 L C 1.779 178.867 176.870 0.363 0.000 1.158 43 L CA 0.853 55.771 54.840 0.130 0.000 0.842 43 L CB -0.493 41.566 42.059 0.001 0.000 0.952 43 L HN 0.325 nan 8.230 nan 0.000 0.452 44 K N 0.140 120.687 120.400 0.246 0.000 2.393 44 K HA 0.290 4.614 4.320 0.007 0.000 0.193 44 K C 1.134 177.912 176.600 0.297 0.000 1.026 44 K CA 0.557 56.976 56.287 0.221 0.000 1.064 44 K CB 0.421 32.975 32.500 0.090 0.000 0.833 44 K HN 0.183 nan 8.250 nan 0.000 0.521 45 A N 1.187 124.230 122.820 0.372 0.000 3.028 45 A HA -0.145 4.180 4.320 0.007 0.000 0.248 45 A C -0.549 177.135 177.584 0.167 0.000 1.316 45 A CA 0.235 52.453 52.037 0.301 0.000 1.003 45 A CB -2.180 17.052 19.000 0.386 0.000 1.148 45 A HN 0.380 nan 8.150 nan 0.000 0.828 46 N N 0.184 118.965 118.700 0.135 0.000 2.497 46 N HA 0.455 5.199 4.740 0.007 0.000 0.271 46 N C 0.052 175.602 175.510 0.066 0.000 1.142 46 N CA 0.112 53.207 53.050 0.076 0.000 0.965 46 N CB 0.552 39.073 38.487 0.058 0.000 1.077 46 N HN 0.549 nan 8.380 nan 0.000 0.462 47 I N 2.945 123.526 120.570 0.019 0.000 2.452 47 I HA -0.025 4.149 4.170 0.007 0.000 0.287 47 I C 1.446 177.551 176.117 -0.020 0.000 1.079 47 I CA 0.004 61.287 61.300 -0.027 0.000 1.387 47 I CB 0.577 38.507 38.000 -0.117 0.000 1.404 47 I HN 0.376 nan 8.210 nan 0.000 0.522 48 L N 6.955 128.183 121.223 0.009 0.000 2.463 48 L HA 0.196 4.540 4.340 0.007 0.000 0.219 48 L C -0.130 176.768 176.870 0.048 0.000 1.088 48 L CA 0.067 54.926 54.840 0.032 0.000 0.849 48 L CB 0.014 42.105 42.059 0.053 0.000 1.012 48 L HN 0.554 nan 8.230 nan 0.000 0.468 49 Y N 0.177 120.397 120.300 -0.133 0.000 2.474 49 Y HA 0.641 5.196 4.550 0.008 0.000 0.326 49 Y C -1.654 174.109 175.900 -0.229 0.000 1.160 49 Y CA -1.008 57.003 58.100 -0.150 0.000 1.056 49 Y CB 1.327 39.703 38.460 -0.140 0.000 1.330 49 Y HN -0.160 nan 8.280 nan 0.000 0.447 50 A N 4.768 126.873 122.820 -1.191 0.000 2.515 50 A HA 0.603 4.927 4.320 0.007 0.000 0.298 50 A C -1.365 175.640 177.584 -0.965 0.000 1.059 50 A CA -0.852 50.605 52.037 -0.965 0.000 0.698 50 A CB 1.178 19.665 19.000 -0.856 0.000 1.289 50 A HN 0.885 nan 8.150 nan 0.000 0.404 51 N N 0.623 119.073 118.700 -0.417 0.000 2.405 51 N HA 0.246 4.990 4.740 0.007 0.000 0.269 51 N C 0.930 176.406 175.510 -0.057 0.000 1.249 51 N CA -0.338 52.615 53.050 -0.161 0.000 0.974 51 N CB 0.316 38.860 38.487 0.095 0.000 1.204 51 N HN 0.290 nan 8.380 nan 0.000 0.565 52 R N -0.713 119.748 120.500 -0.064 0.000 2.083 52 R HA -0.002 4.342 4.340 0.007 0.000 0.237 52 R C 2.261 178.573 176.300 0.020 0.000 1.137 52 R CA 1.600 57.682 56.100 -0.030 0.000 0.951 52 R CB -1.983 28.283 30.300 -0.057 0.000 0.851 52 R HN 0.799 nan 8.270 nan 0.000 0.434 53 A N -0.004 122.831 122.820 0.025 0.000 1.940 53 A HA -0.144 4.180 4.320 0.007 0.000 0.219 53 A C 2.051 179.636 177.584 0.002 0.000 1.176 53 A CA 1.710 53.747 52.037 0.001 0.000 0.631 53 A CB -0.705 18.289 19.000 -0.010 0.000 0.814 53 A HN 0.502 nan 8.150 nan 0.000 0.446 54 F N 0.680 120.588 119.950 -0.070 0.000 2.095 54 F HA -0.211 4.319 4.527 0.005 0.000 0.298 54 F C 2.425 178.230 175.800 0.008 0.000 1.104 54 F CA 2.096 60.079 58.000 -0.030 0.000 1.232 54 F CB -0.226 38.773 39.000 -0.001 0.000 0.987 54 F HN 0.134 nan 8.300 nan 0.000 0.475 55 R N -0.669 119.972 120.500 0.234 0.000 2.081 55 R HA -0.133 4.211 4.340 0.007 0.000 0.235 55 R C 2.136 178.443 176.300 0.012 0.000 1.131 55 R CA 2.028 58.218 56.100 0.150 0.000 0.960 55 R CB -0.991 29.375 30.300 0.111 0.000 0.856 55 R HN 0.271 nan 8.270 nan 0.000 0.436 56 T N 1.192 115.731 114.554 -0.025 0.000 2.701 56 T HA -0.064 4.290 4.350 0.007 0.000 0.263 56 T C 1.924 176.544 174.700 -0.134 0.000 1.040 56 T CA 1.206 63.265 62.100 -0.068 0.000 1.147 56 T CB -0.135 68.696 68.868 -0.062 0.000 0.865 56 T HN 0.125 nan 8.240 nan 0.000 0.426 57 I N 1.683 122.135 120.570 -0.196 0.000 2.315 57 I HA -0.152 4.022 4.170 0.007 0.000 0.248 57 I C 2.837 178.783 176.117 -0.285 0.000 1.117 57 I CA 1.528 62.641 61.300 -0.311 0.000 1.404 57 I CB -0.504 37.253 38.000 -0.405 0.000 1.071 57 I HN 0.406 nan 8.210 nan 0.000 0.419 58 T N -2.869 111.553 114.554 -0.219 0.000 3.051 58 T HA 0.278 4.633 4.350 0.007 0.000 0.255 58 T C 1.678 176.289 174.700 -0.149 0.000 1.085 58 T CA 0.606 62.651 62.100 -0.092 0.000 1.109 58 T CB 0.580 69.393 68.868 -0.093 0.000 0.921 58 T HN 0.494 nan 8.240 nan 0.000 0.488 59 G N 0.432 109.129 108.800 -0.172 0.000 2.195 59 G HA2 -0.226 3.738 3.960 0.007 0.000 0.246 59 G HA3 -0.226 3.738 3.960 0.007 0.000 0.246 59 G C -0.101 174.628 174.900 -0.285 0.000 0.984 59 G CA 0.012 44.958 45.100 -0.257 0.000 0.633 59 G HN 0.643 nan 8.290 nan 0.000 0.525 60 Y N 1.403 121.729 120.300 0.045 0.000 2.319 60 Y HA 0.507 5.060 4.550 0.004 0.000 0.328 60 Y C 1.431 177.378 175.900 0.079 0.000 1.133 60 Y CA 0.219 58.368 58.100 0.081 0.000 1.265 60 Y CB 1.123 39.667 38.460 0.139 0.000 1.218 60 Y HN 0.279 nan 8.280 nan 0.000 0.508 61 G N 0.607 109.524 108.800 0.195 0.000 2.580 61 G HA2 0.206 4.170 3.960 0.007 0.000 0.278 61 G HA3 0.206 4.170 3.960 0.007 0.000 0.278 61 G C 0.622 175.575 174.900 0.088 0.000 1.212 61 G CA -0.565 44.601 45.100 0.110 0.000 0.939 61 G HN 0.686 nan 8.290 nan 0.000 0.513 62 S N 0.015 115.739 115.700 0.040 0.000 2.359 62 S HA -0.118 4.356 4.470 0.007 0.000 0.224 62 S C 2.643 177.241 174.600 -0.003 0.000 1.035 62 S CA 2.089 60.290 58.200 0.001 0.000 1.018 62 S CB -0.248 62.947 63.200 -0.009 0.000 0.876 62 S HN 0.869 nan 8.310 nan 0.000 0.448 63 E N 1.457 121.666 120.200 0.016 0.000 2.190 63 E HA -0.045 4.309 4.350 0.007 0.000 0.191 63 E C 1.698 178.312 176.600 0.023 0.000 0.978 63 E CA 1.018 57.426 56.400 0.013 0.000 0.839 63 E CB -0.723 28.987 29.700 0.017 0.000 0.787 63 E HN 0.847 nan 8.360 nan 0.000 0.473 64 E N 0.084 120.314 120.200 0.049 0.000 2.216 64 E HA -0.055 4.299 4.350 0.007 0.000 0.192 64 E C 2.115 178.744 176.600 0.049 0.000 0.988 64 E CA 1.142 57.580 56.400 0.064 0.000 0.834 64 E CB 0.075 29.840 29.700 0.109 0.000 0.772 64 E HN 0.281 nan 8.360 nan 0.000 0.479 65 V N 1.488 121.435 119.914 0.055 0.000 2.515 65 V HA -0.052 4.072 4.120 0.007 0.000 0.250 65 V C 1.229 177.295 176.094 -0.046 0.000 1.058 65 V CA 0.783 63.089 62.300 0.011 0.000 1.064 65 V CB -0.331 31.520 31.823 0.046 0.000 0.675 65 V HN 0.218 nan 8.190 nan 0.000 0.461 66 L N 1.151 122.349 121.223 -0.042 0.000 2.499 66 L HA 0.341 4.685 4.340 0.007 0.000 0.273 66 L C 1.558 178.412 176.870 -0.026 0.000 1.195 66 L CA 0.887 55.701 54.840 -0.044 0.000 0.882 66 L CB -0.124 41.915 42.059 -0.033 0.000 1.133 66 L HN 0.475 nan 8.230 nan 0.000 0.483 67 G N 1.681 110.468 108.800 -0.022 0.000 2.205 67 G HA2 -0.283 3.681 3.960 0.007 0.000 0.261 67 G HA3 -0.283 3.681 3.960 0.007 0.000 0.261 67 G C 0.413 175.305 174.900 -0.014 0.000 0.980 67 G CA 0.255 45.351 45.100 -0.007 0.000 0.632 67 G HN 0.423 nan 8.290 nan 0.000 0.533 68 K N 0.473 120.854 120.400 -0.033 0.000 2.258 68 K HA 0.349 4.673 4.320 0.007 0.000 0.264 68 K C 0.640 177.225 176.600 -0.026 0.000 1.007 68 K CA -0.329 55.931 56.287 -0.046 0.000 0.941 68 K CB 0.866 33.306 32.500 -0.100 0.000 0.966 68 K HN 0.482 nan 8.250 nan 0.000 0.480 69 N N 1.342 120.031 118.700 -0.017 0.000 2.530 69 N HA -0.009 4.735 4.740 0.007 0.000 0.277 69 N C 0.939 176.460 175.510 0.019 0.000 1.168 69 N CA -0.147 52.910 53.050 0.012 0.000 0.979 69 N CB 0.857 39.347 38.487 0.006 0.000 1.141 69 N HN 0.486 nan 8.380 nan 0.000 0.459 70 E N 0.868 121.105 120.200 0.061 0.000 2.171 70 E HA -0.193 4.161 4.350 0.007 0.000 0.197 70 E C 1.690 178.315 176.600 0.041 0.000 0.997 70 E CA 1.230 57.681 56.400 0.085 0.000 0.810 70 E CB -0.288 29.470 29.700 0.096 0.000 0.738 70 E HN 0.717 nan 8.360 nan 0.000 0.467 71 S N 1.206 116.906 115.700 0.001 0.000 2.440 71 S HA -0.197 4.277 4.470 0.007 0.000 0.240 71 S C 1.989 176.581 174.600 -0.013 0.000 1.014 71 S CA 0.918 59.093 58.200 -0.040 0.000 0.980 71 S CB -0.447 62.706 63.200 -0.079 0.000 0.775 71 S HN 0.163 nan 8.310 nan 0.000 0.499 72 I N 1.420 121.979 120.570 -0.019 0.000 2.502 72 I HA -0.054 4.120 4.170 0.007 0.000 0.258 72 I C 1.752 177.890 176.117 0.035 0.000 1.172 72 I CA 1.095 62.372 61.300 -0.037 0.000 1.430 72 I CB -0.286 37.597 38.000 -0.195 0.000 1.086 72 I HN 0.365 nan 8.210 nan 0.000 0.440 73 L N -0.259 120.997 121.223 0.056 0.000 2.591 73 L HA 0.104 4.449 4.340 0.007 0.000 0.228 73 L C 0.858 177.754 176.870 0.043 0.000 1.133 73 L CA 0.027 54.916 54.840 0.081 0.000 0.880 73 L CB -0.612 41.479 42.059 0.054 0.000 1.033 73 L HN 0.266 nan 8.230 nan 0.000 0.450 74 S N -0.427 115.304 115.700 0.052 0.000 2.475 74 S HA 0.172 4.646 4.470 0.007 0.000 0.281 74 S C 0.118 174.752 174.600 0.057 0.000 1.198 74 S CA -0.800 57.443 58.200 0.071 0.000 1.063 74 S CB 1.165 64.441 63.200 0.126 0.000 0.972 74 S HN 0.213 nan 8.310 nan 0.000 0.486 75 N N 3.193 121.914 118.700 0.036 0.000 2.498 75 N HA 0.102 4.846 4.740 0.007 0.000 0.277 75 N C 1.209 176.748 175.510 0.048 0.000 1.208 75 N CA -0.026 53.045 53.050 0.034 0.000 1.029 75 N CB -0.423 38.072 38.487 0.013 0.000 1.403 75 N HN 0.938 nan 8.380 nan 0.000 0.500 76 G N 2.184 111.019 108.800 0.059 0.000 3.674 76 G HA2 -0.255 3.710 3.960 0.007 0.000 0.199 76 G HA3 -0.255 3.710 3.960 0.007 0.000 0.199 76 G C 0.747 175.684 174.900 0.062 0.000 1.066 76 G CA 1.060 46.201 45.100 0.068 0.000 1.141 76 G HN 0.595 nan 8.290 nan 0.000 0.619 77 T N -0.848 113.738 114.554 0.053 0.000 3.084 77 T HA 0.236 4.591 4.350 0.007 0.000 0.270 77 T C 1.042 175.749 174.700 0.011 0.000 1.008 77 T CA 0.080 62.197 62.100 0.029 0.000 0.900 77 T CB 0.049 68.924 68.868 0.012 0.000 1.084 77 T HN 0.185 nan 8.240 nan 0.000 0.538 78 T N 4.703 119.274 114.554 0.028 0.000 2.851 78 T HA 0.376 4.730 4.350 0.007 0.000 0.298 78 T C -2.484 172.152 174.700 -0.107 0.000 0.977 78 T CA -0.785 61.251 62.100 -0.108 0.000 1.126 78 T CB 1.161 69.873 68.868 -0.261 0.000 0.916 78 T HN 0.187 nan 8.240 nan 0.000 0.529 79 P HA 0.213 nan 4.420 nan 0.000 0.266 79 P C 0.807 178.053 177.300 -0.090 0.000 1.195 79 P CA -0.354 62.702 63.100 -0.074 0.000 0.768 79 P CB 0.652 32.311 31.700 -0.068 0.000 0.838 80 R N 1.636 122.149 120.500 0.022 0.000 2.127 80 R HA -0.139 4.205 4.340 0.007 0.000 0.238 80 R C 1.592 177.921 176.300 0.048 0.000 1.134 80 R CA 1.305 57.465 56.100 0.101 0.000 0.975 80 R CB -0.507 29.841 30.300 0.080 0.000 0.865 80 R HN 0.339 nan 8.270 nan 0.000 0.447 81 L N -0.249 120.974 121.223 -0.001 0.000 2.275 81 L HA -0.098 4.246 4.340 0.007 0.000 0.215 81 L C 1.970 178.826 176.870 -0.024 0.000 1.119 81 L CA 1.133 55.974 54.840 0.002 0.000 0.790 81 L CB -0.322 41.741 42.059 0.007 0.000 0.919 81 L HN 0.018 nan 8.230 nan 0.000 0.443 82 V N -1.508 118.342 119.914 -0.107 0.000 2.270 82 V HA -0.323 3.801 4.120 0.007 0.000 0.245 82 V C 2.208 178.161 176.094 -0.236 0.000 1.043 82 V CA 1.726 63.941 62.300 -0.141 0.000 1.014 82 V CB -0.750 30.918 31.823 -0.259 0.000 0.645 82 V HN 0.364 nan 8.190 nan 0.000 0.447 83 Y N -0.001 120.252 120.300 -0.078 0.000 2.224 83 Y HA -0.270 4.285 4.550 0.008 0.000 0.289 83 Y C 2.773 178.648 175.900 -0.041 0.000 1.146 83 Y CA 1.573 59.620 58.100 -0.089 0.000 1.182 83 Y CB -0.211 38.278 38.460 0.048 0.000 0.983 83 Y HN 0.252 nan 8.280 nan 0.000 0.524 84 Q N 0.646 120.521 119.800 0.126 0.000 2.135 84 Q HA -0.228 4.116 4.340 0.007 0.000 0.204 84 Q C 2.357 178.351 176.000 -0.010 0.000 0.981 84 Q CA 1.432 57.279 55.803 0.073 0.000 0.856 84 Q CB -0.201 28.563 28.738 0.045 0.000 0.902 84 Q HN 0.504 nan 8.270 nan 0.000 0.425 85 A N 1.026 123.792 122.820 -0.091 0.000 1.873 85 A HA -0.153 4.171 4.320 0.007 0.000 0.215 85 A C 2.028 179.285 177.584 -0.544 0.000 1.186 85 A CA 1.152 53.116 52.037 -0.121 0.000 0.616 85 A CB -0.807 18.258 19.000 0.109 0.000 0.823 85 A HN 0.547 nan 8.150 nan 0.000 0.442 86 L N -1.676 118.853 121.223 -1.157 0.000 1.970 86 L HA -0.211 4.133 4.340 0.007 0.000 0.212 86 L C 2.469 178.887 176.870 -0.753 0.000 1.071 86 L CA 2.058 55.856 54.840 -1.738 0.000 0.751 86 L CB -0.358 40.752 42.059 -1.582 0.000 0.889 86 L HN 0.610 nan 8.230 nan 0.000 0.432 87 W N -0.003 121.040 121.300 -0.430 0.000 2.425 87 W HA -0.039 4.625 4.660 0.006 0.000 0.277 87 W C 2.426 178.840 176.519 -0.175 0.000 1.231 87 W CA 1.053 58.237 57.345 -0.268 0.000 1.248 87 W CB -0.682 28.660 29.460 -0.198 0.000 1.117 87 W HN 0.282 nan 8.180 nan 0.000 0.568 88 G N 0.030 108.857 108.800 0.045 0.000 2.408 88 G HA2 -0.191 3.773 3.960 0.007 0.000 0.217 88 G HA3 -0.191 3.773 3.960 0.007 0.000 0.217 88 G C 1.679 176.605 174.900 0.044 0.000 1.150 88 G CA 0.516 45.647 45.100 0.050 0.000 0.776 88 G HN 0.122 nan 8.290 nan 0.000 0.542 89 R N -0.221 120.282 120.500 0.006 0.000 2.073 89 R HA 0.141 4.485 4.340 0.007 0.000 0.229 89 R C 2.636 178.961 176.300 0.042 0.000 1.120 89 R CA 0.493 56.627 56.100 0.058 0.000 0.967 89 R CB -0.549 29.831 30.300 0.134 0.000 0.862 89 R HN 0.349 nan 8.270 nan 0.000 0.436 90 L N 0.314 121.512 121.223 -0.041 0.000 2.079 90 L HA -0.175 4.169 4.340 0.007 0.000 0.210 90 L C 2.563 179.517 176.870 0.140 0.000 1.081 90 L CA 1.410 56.242 54.840 -0.013 0.000 0.752 90 L CB -0.612 41.229 42.059 -0.364 0.000 0.896 90 L HN 0.204 nan 8.230 nan 0.000 0.433 91 A N -0.896 122.008 122.820 0.140 0.000 2.119 91 A HA -0.123 4.201 4.320 0.007 0.000 0.217 91 A C 1.939 179.588 177.584 0.108 0.000 1.153 91 A CA 0.874 53.001 52.037 0.150 0.000 0.692 91 A CB -0.144 18.933 19.000 0.128 0.000 0.799 91 A HN 0.455 nan 8.150 nan 0.000 0.458 92 Q N -0.377 119.478 119.800 0.093 0.000 2.320 92 Q HA 0.115 4.459 4.340 0.007 0.000 0.201 92 Q C -0.525 175.522 176.000 0.078 0.000 0.910 92 Q CA 0.253 56.101 55.803 0.075 0.000 0.946 92 Q CB -0.022 28.756 28.738 0.067 0.000 1.062 92 Q HN 0.721 nan 8.270 nan 0.000 0.503 93 K N 0.814 121.275 120.400 0.101 0.000 3.117 93 K HA -0.179 4.146 4.320 0.007 0.000 0.269 93 K C -0.512 176.143 176.600 0.091 0.000 1.098 93 K CA 0.758 57.107 56.287 0.103 0.000 0.785 93 K CB -1.233 31.310 32.500 0.072 0.000 1.242 93 K HN 0.182 nan 8.250 nan 0.000 0.491 94 K N 0.215 120.671 120.400 0.095 0.000 2.328 94 K HA 0.429 4.753 4.320 0.007 0.000 0.246 94 K C -2.529 174.131 176.600 0.100 0.000 0.955 94 K CA -2.306 54.033 56.287 0.087 0.000 0.817 94 K CB 2.128 34.677 32.500 0.082 0.000 1.208 94 K HN -0.194 nan 8.250 nan 0.000 0.432 95 P HA 0.120 nan 4.420 nan 0.000 0.274 95 P C -1.265 176.140 177.300 0.176 0.000 1.246 95 P CA -0.282 62.885 63.100 0.112 0.000 0.795 95 P CB 0.652 32.401 31.700 0.082 0.000 1.006 96 W N 0.533 121.804 121.300 -0.048 0.000 3.083 96 W HA 0.556 5.221 4.660 0.007 0.000 0.333 96 W C -1.579 174.915 176.519 -0.042 0.000 1.217 96 W CA -0.185 57.129 57.345 -0.051 0.000 1.170 96 W CB 1.965 31.373 29.460 -0.087 0.000 1.437 96 W HN 0.211 nan 8.180 nan 0.000 0.557 97 S N 1.545 116.831 115.700 -0.690 0.000 2.540 97 S HA 0.876 5.350 4.470 0.007 0.000 0.275 97 S C -0.489 173.159 174.600 -1.587 0.000 1.123 97 S CA -0.196 57.560 58.200 -0.740 0.000 0.907 97 S CB 1.696 64.665 63.200 -0.386 0.000 1.081 97 S HN 0.934 nan 8.310 nan 0.000 0.476 98 G N 0.413 108.509 108.800 -1.173 0.000 2.554 98 G HA2 0.638 4.602 3.960 0.007 0.000 0.306 98 G HA3 0.638 4.602 3.960 0.007 0.000 0.306 98 G C -1.440 173.263 174.900 -0.329 0.000 1.320 98 G CA -0.098 44.435 45.100 -0.945 0.000 0.800 98 G HN 1.216 nan 8.290 nan 0.000 0.481 99 V N -1.267 118.558 119.914 -0.148 0.000 2.680 99 V HA 0.936 5.061 4.120 0.007 0.000 0.309 99 V C -0.195 175.900 176.094 0.002 0.000 1.052 99 V CA -0.855 61.416 62.300 -0.048 0.000 0.908 99 V CB 0.989 32.784 31.823 -0.046 0.000 1.001 99 V HN 1.394 nan 8.190 nan 0.000 0.431 100 L N 1.615 122.830 121.223 -0.014 0.000 2.540 100 L HA 0.855 5.200 4.340 0.007 0.000 0.256 100 L C -1.105 175.700 176.870 -0.107 0.000 1.001 100 L CA -1.049 53.766 54.840 -0.041 0.000 0.843 100 L CB 1.953 44.002 42.059 -0.017 0.000 1.436 100 L HN 0.430 nan 8.230 nan 0.000 0.410 101 V N 2.279 122.125 119.914 -0.114 0.000 2.408 101 V HA 0.335 4.459 4.120 0.007 0.000 0.267 101 V C -0.041 175.916 176.094 -0.229 0.000 1.047 101 V CA -0.124 62.074 62.300 -0.169 0.000 0.937 101 V CB 0.584 32.349 31.823 -0.097 0.000 0.999 101 V HN 0.679 nan 8.190 nan 0.000 0.472 102 N N 3.694 122.098 118.700 -0.493 0.000 2.482 102 N HA 0.506 5.250 4.740 0.007 0.000 0.279 102 N C -0.293 175.007 175.510 -0.350 0.000 1.182 102 N CA -0.661 52.095 53.050 -0.491 0.000 0.969 102 N CB 1.627 39.611 38.487 -0.839 0.000 1.201 102 N HN 0.611 nan 8.380 nan 0.000 0.523 103 R N 1.007 121.456 120.500 -0.085 0.000 2.445 103 R HA 0.388 4.732 4.340 0.007 0.000 0.308 103 R C -0.258 176.153 176.300 0.185 0.000 0.961 103 R CA -0.567 55.571 56.100 0.063 0.000 0.862 103 R CB 1.125 31.466 30.300 0.068 0.000 1.144 103 R HN 0.542 nan 8.270 nan 0.000 0.447 104 R N 2.213 122.831 120.500 0.197 0.000 2.580 104 R HA 0.093 4.437 4.340 0.007 0.000 0.267 104 R C 1.008 177.291 176.300 -0.028 0.000 1.125 104 R CA -0.561 55.606 56.100 0.111 0.000 1.188 104 R CB 0.563 30.887 30.300 0.038 0.000 1.155 104 R HN 0.593 nan 8.270 nan 0.000 0.586 105 K N 1.061 121.242 120.400 -0.366 0.000 2.103 105 K HA -0.182 4.142 4.320 0.007 0.000 0.207 105 K C 1.026 177.523 176.600 -0.172 0.000 1.048 105 K CA 2.148 58.123 56.287 -0.520 0.000 0.930 105 K CB -0.102 31.808 32.500 -0.983 0.000 0.716 105 K HN 0.622 nan 8.250 nan 0.000 0.444 106 D N -0.262 120.056 120.400 -0.136 0.000 2.352 106 D HA -0.059 4.586 4.640 0.007 0.000 0.232 106 D C 0.672 176.960 176.300 -0.019 0.000 1.055 106 D CA 1.246 55.206 54.000 -0.066 0.000 0.891 106 D CB 0.012 40.774 40.800 -0.064 0.000 0.897 106 D HN 0.315 nan 8.370 nan 0.000 0.529 107 K N -0.917 119.484 120.400 0.002 0.000 3.547 107 K HA -0.184 4.140 4.320 0.007 0.000 0.309 107 K C 0.813 177.435 176.600 0.038 0.000 1.324 107 K CA 1.542 57.847 56.287 0.031 0.000 0.988 107 K CB -3.257 29.258 32.500 0.026 0.000 1.261 107 K HN 0.879 nan 8.250 nan 0.000 0.444 108 T N -1.542 113.036 114.554 0.039 0.000 2.813 108 T HA 0.665 5.019 4.350 0.007 0.000 0.297 108 T C 0.543 175.310 174.700 0.112 0.000 1.036 108 T CA -0.134 62.002 62.100 0.059 0.000 1.044 108 T CB 1.066 69.961 68.868 0.045 0.000 0.993 108 T HN 0.705 nan 8.240 nan 0.000 0.535 109 L N 1.909 123.201 121.223 0.117 0.000 2.354 109 L HA 0.685 5.029 4.340 0.007 0.000 0.269 109 L C -1.072 175.914 176.870 0.194 0.000 1.005 109 L CA -1.456 53.444 54.840 0.099 0.000 0.819 109 L CB 1.962 44.038 42.059 0.028 0.000 1.311 109 L HN 0.952 nan 8.230 nan 0.000 0.423 110 Y N 0.603 120.914 120.300 0.018 0.000 2.544 110 Y HA 0.588 5.142 4.550 0.006 0.000 0.342 110 Y C -1.186 174.729 175.900 0.024 0.000 1.062 110 Y CA -1.488 56.624 58.100 0.020 0.000 1.023 110 Y CB 1.264 39.738 38.460 0.024 0.000 1.308 110 Y HN 0.357 nan 8.280 nan 0.000 0.457 111 L N 3.718 124.992 121.223 0.085 0.000 2.369 111 L HA 0.711 5.055 4.340 0.007 0.000 0.279 111 L C -0.065 176.871 176.870 0.109 0.000 1.108 111 L CA -0.017 54.833 54.840 0.018 0.000 0.852 111 L CB -0.062 42.018 42.059 0.034 0.000 1.169 111 L HN 0.874 nan 8.230 nan 0.000 0.452 112 A N 4.936 127.751 122.820 -0.008 0.000 2.290 112 A HA 0.414 4.738 4.320 0.007 0.000 0.310 112 A C -0.178 177.462 177.584 0.093 0.000 1.202 112 A CA -0.570 51.543 52.037 0.126 0.000 0.837 112 A CB 0.313 19.281 19.000 -0.054 0.000 1.139 112 A HN 0.742 nan 8.150 nan 0.000 0.509 113 E N 2.211 122.497 120.200 0.142 0.000 2.081 113 E HA 0.420 4.774 4.350 0.007 0.000 0.281 113 E C -1.502 175.168 176.600 0.117 0.000 0.986 113 E CA -0.504 55.938 56.400 0.069 0.000 0.796 113 E CB 0.752 30.481 29.700 0.049 0.000 1.085 113 E HN 0.554 nan 8.360 nan 0.000 0.398 114 L N 4.603 125.871 121.223 0.074 0.000 2.322 114 L HA 0.467 4.812 4.340 0.007 0.000 0.281 114 L C -0.698 176.225 176.870 0.089 0.000 1.014 114 L CA -0.216 54.706 54.840 0.137 0.000 0.815 114 L CB 1.764 43.923 42.059 0.167 0.000 1.247 114 L HN 0.507 nan 8.230 nan 0.000 0.421 115 T N 2.669 117.300 114.554 0.128 0.000 2.807 115 T HA 0.735 5.089 4.350 0.007 0.000 0.279 115 T C -0.438 174.352 174.700 0.150 0.000 0.993 115 T CA -0.592 61.573 62.100 0.108 0.000 0.970 115 T CB 1.292 70.201 68.868 0.069 0.000 0.950 115 T HN 0.722 nan 8.240 nan 0.000 0.441 116 V N -0.230 119.784 119.914 0.165 0.000 2.604 116 V HA 1.016 5.140 4.120 0.007 0.000 0.305 116 V C -0.326 175.816 176.094 0.079 0.000 1.043 116 V CA -1.248 61.100 62.300 0.080 0.000 0.888 116 V CB 0.953 32.738 31.823 -0.064 0.000 0.995 116 V HN 1.439 nan 8.190 nan 0.000 0.429 117 A N 5.375 128.256 122.820 0.102 0.000 2.422 117 A HA 0.993 5.317 4.320 0.007 0.000 0.302 117 A C -3.071 174.648 177.584 0.226 0.000 1.041 117 A CA -1.799 50.316 52.037 0.131 0.000 0.708 117 A CB 2.141 21.204 19.000 0.105 0.000 1.257 117 A HN 0.752 nan 8.150 nan 0.000 0.414 118 P HA 0.361 nan 4.420 nan 0.000 0.278 118 P C -0.571 176.801 177.300 0.120 0.000 1.238 118 P CA -0.122 63.134 63.100 0.259 0.000 0.794 118 P CB 1.283 33.118 31.700 0.225 0.000 0.955 119 V N 4.229 124.184 119.914 0.068 0.000 2.407 119 V HA 0.275 4.399 4.120 0.007 0.000 0.278 119 V C 0.597 176.696 176.094 0.008 0.000 1.037 119 V CA -0.454 61.880 62.300 0.056 0.000 0.900 119 V CB 0.729 32.624 31.823 0.120 0.000 0.983 119 V HN 0.357 nan 8.190 nan 0.000 0.459 120 L N 5.344 126.571 121.223 0.007 0.000 2.325 120 L HA 0.554 4.898 4.340 0.007 0.000 0.278 120 L C 0.670 177.531 176.870 -0.016 0.000 1.023 120 L CA -0.533 54.299 54.840 -0.013 0.000 0.811 120 L CB 1.559 43.618 42.059 -0.000 0.000 1.249 120 L HN 0.814 nan 8.230 nan 0.000 0.431 121 N N 0.605 119.285 118.700 -0.033 0.000 2.366 121 N HA 0.036 4.781 4.740 0.007 0.000 0.277 121 N C 0.570 176.068 175.510 -0.020 0.000 1.275 121 N CA -0.751 52.282 53.050 -0.028 0.000 0.964 121 N CB 1.016 39.478 38.487 -0.043 0.000 1.167 121 N HN 0.721 nan 8.380 nan 0.000 0.568 122 E N -0.436 119.753 120.200 -0.018 0.000 2.118 122 E HA -0.222 4.132 4.350 0.007 0.000 0.195 122 E C 1.624 178.216 176.600 -0.013 0.000 0.992 122 E CA 1.288 57.679 56.400 -0.014 0.000 0.804 122 E CB -0.262 29.430 29.700 -0.013 0.000 0.741 122 E HN 0.704 nan 8.360 nan 0.000 0.458 123 A N -0.229 122.582 122.820 -0.016 0.000 2.235 123 A HA 0.202 4.526 4.320 0.007 0.000 0.208 123 A C 1.621 179.199 177.584 -0.012 0.000 1.172 123 A CA 0.985 53.014 52.037 -0.014 0.000 0.786 123 A CB -0.340 18.650 19.000 -0.018 0.000 0.804 123 A HN 0.465 nan 8.150 nan 0.000 0.479 124 G N -0.754 108.039 108.800 -0.011 0.000 2.141 124 G HA2 -0.224 3.741 3.960 0.007 0.000 0.242 124 G HA3 -0.224 3.741 3.960 0.007 0.000 0.242 124 G C -0.185 174.710 174.900 -0.009 0.000 0.982 124 G CA 0.311 45.408 45.100 -0.005 0.000 0.662 124 G HN 0.625 nan 8.290 nan 0.000 0.527 125 E N 0.835 121.021 120.200 -0.024 0.000 2.266 125 E HA 0.491 4.845 4.350 0.007 0.000 0.277 125 E C 0.169 176.733 176.600 -0.060 0.000 1.018 125 E CA -0.326 56.053 56.400 -0.035 0.000 0.840 125 E CB 0.905 30.576 29.700 -0.048 0.000 1.082 125 E HN 0.131 nan 8.360 nan 0.000 0.395 126 T N 2.847 117.361 114.554 -0.067 0.000 2.870 126 T HA 0.125 4.480 4.350 0.007 0.000 0.300 126 T C 1.151 175.710 174.700 -0.235 0.000 0.989 126 T CA 0.082 62.103 62.100 -0.132 0.000 1.139 126 T CB 0.104 68.896 68.868 -0.126 0.000 0.920 126 T HN 0.489 nan 8.240 nan 0.000 0.537 127 I N -1.399 118.992 120.570 -0.299 0.000 4.456 127 I HA 0.450 4.624 4.170 0.007 0.000 0.329 127 I C -0.614 175.015 176.117 -0.813 0.000 1.313 127 I CA -0.359 60.644 61.300 -0.495 0.000 1.205 127 I CB 0.521 38.261 38.000 -0.434 0.000 1.179 127 I HN 0.406 nan 8.210 nan 0.000 0.419 128 Y N -0.292 119.846 120.300 -0.270 0.000 2.670 128 Y HA 0.596 5.150 4.550 0.006 0.000 0.334 128 Y C -1.238 174.429 175.900 -0.390 0.000 1.185 128 Y CA -1.228 56.715 58.100 -0.263 0.000 1.053 128 Y CB 1.322 39.718 38.460 -0.107 0.000 1.298 128 Y HN -0.183 nan 8.280 nan 0.000 0.459 129 Y N 0.950 121.366 120.300 0.193 0.000 2.485 129 Y HA 0.678 5.232 4.550 0.006 0.000 0.345 129 Y C -0.725 175.219 175.900 0.073 0.000 0.998 129 Y CA -1.167 56.982 58.100 0.081 0.000 1.059 129 Y CB 1.702 40.161 38.460 -0.001 0.000 1.234 129 Y HN 0.180 nan 8.280 nan 0.000 0.461 130 L N 2.381 123.747 121.223 0.238 0.000 2.296 130 L HA 0.675 5.019 4.340 0.007 0.000 0.286 130 L C 0.262 177.219 176.870 0.145 0.000 1.023 130 L CA -0.699 54.233 54.840 0.154 0.000 0.812 130 L CB 1.447 43.576 42.059 0.117 0.000 1.223 130 L HN 0.817 nan 8.230 nan 0.000 0.421 131 G N 4.240 113.132 108.800 0.153 0.000 2.422 131 G HA2 0.715 4.679 3.960 0.007 0.000 0.317 131 G HA3 0.715 4.679 3.960 0.007 0.000 0.317 131 G C -0.720 174.330 174.900 0.250 0.000 1.210 131 G CA -0.452 44.759 45.100 0.184 0.000 0.930 131 G HN 0.469 nan 8.290 nan 0.000 0.468 132 M N 2.985 122.734 119.600 0.247 0.000 2.106 132 M HA 0.322 4.806 4.480 0.007 0.000 0.288 132 M C -0.853 175.621 176.300 0.290 0.000 0.941 132 M CA -0.737 54.706 55.300 0.239 0.000 0.934 132 M CB 2.251 34.944 32.600 0.154 0.000 1.551 132 M HN 0.931 nan 8.290 nan 0.000 0.437 133 H N -0.535 118.628 119.070 0.156 0.000 2.895 133 H HA 0.941 5.501 4.556 0.006 0.000 0.373 133 H C -0.930 174.464 175.328 0.111 0.000 1.174 133 H CA -0.938 55.191 56.048 0.135 0.000 1.144 133 H CB 1.127 30.988 29.762 0.166 0.000 1.793 133 H HN 0.654 nan 8.280 nan 0.000 0.551 134 R N 1.132 121.741 120.500 0.182 0.000 2.664 134 R HA 0.375 4.720 4.340 0.007 0.000 0.286 134 R C -0.914 175.511 176.300 0.209 0.000 0.967 134 R CA -0.530 55.621 56.100 0.086 0.000 0.933 134 R CB 0.730 31.068 30.300 0.064 0.000 1.146 134 R HN 0.919 nan 8.270 nan 0.000 0.468 135 D N 1.212 121.669 120.400 0.095 0.000 2.316 135 D HA 0.064 4.708 4.640 0.007 0.000 0.245 135 D C 1.079 177.444 176.300 0.108 0.000 1.171 135 D CA 0.556 54.640 54.000 0.139 0.000 0.856 135 D CB 1.560 42.224 40.800 -0.227 0.000 1.090 135 D HN 0.565 nan 8.370 nan 0.000 0.476 136 T N 0.088 114.740 114.554 0.164 0.000 3.129 136 T HA 0.046 4.400 4.350 0.007 0.000 0.251 136 T C 0.826 175.567 174.700 0.069 0.000 1.117 136 T CA -0.169 61.985 62.100 0.090 0.000 1.034 136 T CB -0.420 68.495 68.868 0.080 0.000 0.968 136 T HN 0.306 nan 8.240 nan 0.000 0.526 137 S N 1.396 117.145 115.700 0.081 0.000 2.568 137 S HA 0.132 4.606 4.470 0.007 0.000 0.282 137 S C 0.376 174.987 174.600 0.018 0.000 1.338 137 S CA -0.605 57.626 58.200 0.051 0.000 1.045 137 S CB 0.732 63.961 63.200 0.048 0.000 0.873 137 S HN 0.581 nan 8.310 nan 0.000 0.516 138 E N 1.949 122.158 120.200 0.014 0.000 2.501 138 E HA 0.368 4.722 4.350 0.007 0.000 0.201 138 E C -0.071 176.528 176.600 -0.002 0.000 1.016 138 E CA -0.457 55.944 56.400 0.003 0.000 0.920 138 E CB -0.125 29.577 29.700 0.004 0.000 1.023 138 E HN 0.442 nan 8.360 nan 0.000 0.474 139 L N 0.000 121.223 121.223 -0.000 0.000 2.949 139 L HA 0.000 4.344 4.340 0.007 0.000 0.249 139 L CA 0.000 54.838 54.840 -0.004 0.000 0.813 139 L CB 0.000 42.051 42.059 -0.014 0.000 0.961 139 L HN 0.000 nan 8.230 nan 0.000 0.502