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 3mpz_1_C DATA FIRST_RESID 1 DATA SEQUENCE VNWNALRSKA IEVSRHAYAP YSGFPVGAAA LVDDGRTVTG CNVENVSYGL DATA SEQUENCE GLCAECAVVC ALHSGGGGRL VALSCVGPDG GVLMPCGRCR QVLLEHGGPE DATA SEQUENCE LLIDHAHGPR PLRELLPDAF GPD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 175.898 176.094 -0.326 0.000 1.182 1 V CA 0.000 62.097 62.300 -0.338 0.000 1.235 1 V CB 0.000 31.435 31.823 -0.646 0.000 1.184 2 N N 2.774 121.304 118.700 -0.284 0.000 2.602 2 N HA 0.213 4.953 4.740 0.000 0.000 0.238 2 N C 0.553 175.968 175.510 -0.158 0.000 1.084 2 N CA -0.250 52.714 53.050 -0.144 0.000 0.952 2 N CB 0.437 38.876 38.487 -0.080 0.000 1.244 2 N HN 0.754 nan 8.380 nan 0.000 0.512 3 W N 2.184 123.491 121.300 0.011 0.000 2.363 3 W HA -0.040 4.620 4.660 0.000 0.000 0.296 3 W C 1.809 178.334 176.519 0.011 0.000 1.212 3 W CA 0.138 57.491 57.345 0.014 0.000 1.260 3 W CB -0.000 29.471 29.460 0.019 0.000 1.131 3 W HN 0.457 nan 8.180 nan 0.000 0.530 4 N N 0.348 119.180 118.700 0.219 0.000 2.166 4 N HA -0.156 4.584 4.740 0.000 0.000 0.186 4 N C 1.732 177.289 175.510 0.079 0.000 1.019 4 N CA 1.843 54.972 53.050 0.131 0.000 0.856 4 N CB -1.000 37.543 38.487 0.093 0.000 0.993 4 N HN 0.149 nan 8.380 nan 0.000 0.426 5 A N 1.326 124.172 122.820 0.043 0.000 1.902 5 A HA -0.050 4.270 4.320 0.000 0.000 0.217 5 A C 2.415 180.005 177.584 0.010 0.000 1.181 5 A CA 0.858 52.901 52.037 0.010 0.000 0.623 5 A CB -0.723 18.263 19.000 -0.022 0.000 0.818 5 A HN 0.200 nan 8.150 nan 0.000 0.443 6 L N -1.163 120.064 121.223 0.005 0.000 2.046 6 L HA -0.210 4.130 4.340 0.000 0.000 0.208 6 L C 2.927 179.838 176.870 0.068 0.000 1.077 6 L CA 1.632 56.481 54.840 0.016 0.000 0.747 6 L CB -0.464 41.589 42.059 -0.010 0.000 0.896 6 L HN 0.381 nan 8.230 nan 0.000 0.432 7 R N -0.755 119.812 120.500 0.112 0.000 2.081 7 R HA -0.118 4.222 4.340 0.000 0.000 0.235 7 R C 2.494 178.823 176.300 0.048 0.000 1.131 7 R CA 1.518 57.674 56.100 0.092 0.000 0.960 7 R CB -0.347 30.016 30.300 0.104 0.000 0.856 7 R HN 0.236 nan 8.270 nan 0.000 0.436 8 S N 0.808 116.532 115.700 0.040 0.000 2.370 8 S HA -0.137 4.333 4.470 0.000 0.000 0.226 8 S C 1.679 176.287 174.600 0.013 0.000 1.033 8 S CA 1.308 59.520 58.200 0.021 0.000 1.011 8 S CB -0.047 63.164 63.200 0.018 0.000 0.852 8 S HN 0.306 nan 8.310 nan 0.000 0.457 9 K N 1.188 121.597 120.400 0.016 0.000 2.097 9 K HA 0.037 4.357 4.320 0.000 0.000 0.205 9 K C 2.396 179.006 176.600 0.015 0.000 1.050 9 K CA 1.082 57.377 56.287 0.013 0.000 0.938 9 K CB -0.279 32.226 32.500 0.007 0.000 0.718 9 K HN 0.327 nan 8.250 nan 0.000 0.442 10 A N 1.538 124.370 122.820 0.020 0.000 1.898 10 A HA -0.133 4.187 4.320 0.000 0.000 0.216 10 A C 2.116 179.698 177.584 -0.004 0.000 1.181 10 A CA 1.208 53.256 52.037 0.017 0.000 0.620 10 A CB -0.560 18.459 19.000 0.031 0.000 0.819 10 A HN 0.155 nan 8.150 nan 0.000 0.442 11 I N -0.620 119.945 120.570 -0.010 0.000 2.163 11 I HA -0.261 3.909 4.170 0.000 0.000 0.243 11 I C 2.569 178.655 176.117 -0.051 0.000 1.085 11 I CA 1.867 63.147 61.300 -0.034 0.000 1.347 11 I CB -0.293 37.691 38.000 -0.028 0.000 1.044 11 I HN 0.401 nan 8.210 nan 0.000 0.408 12 E N 0.834 121.014 120.200 -0.034 0.000 2.077 12 E HA -0.199 4.151 4.350 0.000 0.000 0.193 12 E C 2.143 178.704 176.600 -0.065 0.000 0.989 12 E CA 1.299 57.669 56.400 -0.049 0.000 0.800 12 E CB -0.356 29.339 29.700 -0.008 0.000 0.746 12 E HN 0.235 nan 8.360 nan 0.000 0.452 13 V N 0.474 120.390 119.914 0.003 0.000 2.626 13 V HA -0.216 3.904 4.120 0.000 0.000 0.252 13 V C 2.207 178.302 176.094 0.002 0.000 1.067 13 V CA 2.150 64.489 62.300 0.064 0.000 1.081 13 V CB -0.660 31.211 31.823 0.080 0.000 0.686 13 V HN 0.570 nan 8.190 nan 0.000 0.468 14 S N 0.829 116.500 115.700 -0.048 0.000 2.419 14 S HA -0.204 4.266 4.470 0.000 0.000 0.233 14 S C 2.203 176.734 174.600 -0.116 0.000 1.016 14 S CA 1.532 59.691 58.200 -0.068 0.000 0.974 14 S CB -0.762 62.385 63.200 -0.089 0.000 0.786 14 S HN 0.728 nan 8.310 nan 0.000 0.492 15 R N 1.005 121.377 120.500 -0.213 0.000 2.241 15 R HA -0.041 4.299 4.340 0.000 0.000 0.224 15 R C 1.887 177.997 176.300 -0.317 0.000 1.101 15 R CA 1.735 57.657 56.100 -0.297 0.000 0.995 15 R CB -1.657 28.411 30.300 -0.386 0.000 0.870 15 R HN 0.855 nan 8.270 nan 0.000 0.463 16 H N -0.622 118.449 119.070 0.003 0.000 2.551 16 H HA 0.471 5.027 4.556 0.000 0.000 0.271 16 H C 0.872 176.226 175.328 0.044 0.000 0.984 16 H CA -0.100 55.961 56.048 0.021 0.000 1.164 16 H CB -0.410 29.363 29.762 0.019 0.000 1.437 16 H HN 0.628 nan 8.280 nan 0.000 0.550 17 A N 1.059 123.937 122.820 0.097 0.000 2.561 17 A HA -0.040 4.280 4.320 0.000 0.000 0.234 17 A C -0.561 177.103 177.584 0.133 0.000 1.055 17 A CA 0.183 52.276 52.037 0.094 0.000 0.756 17 A CB -0.380 18.633 19.000 0.021 0.000 0.986 17 A HN 0.471 nan 8.150 nan 0.000 0.505 18 Y N 2.066 122.388 120.300 0.036 0.000 2.717 18 Y HA 0.478 5.028 4.550 0.000 0.000 0.329 18 Y C 0.436 176.360 175.900 0.040 0.000 1.017 18 Y CA 0.050 58.169 58.100 0.032 0.000 1.275 18 Y CB 0.440 38.926 38.460 0.043 0.000 1.109 18 Y HN 0.722 nan 8.280 nan 0.000 0.511 19 A N 7.662 130.323 122.820 -0.265 0.000 3.176 19 A HA 0.362 4.682 4.320 0.000 0.000 0.265 19 A C -2.361 175.055 177.584 -0.280 0.000 0.936 19 A CA -0.901 51.027 52.037 -0.182 0.000 1.033 19 A CB 0.089 19.071 19.000 -0.030 0.000 1.158 19 A HN 0.566 nan 8.150 nan 0.000 0.485 20 P HA -0.073 nan 4.420 nan 0.000 0.231 20 P C 0.631 177.631 177.300 -0.500 0.000 1.168 20 P CA 1.002 63.768 63.100 -0.556 0.000 0.779 20 P CB 0.025 31.249 31.700 -0.793 0.000 0.844 21 Y N 1.371 121.562 120.300 -0.181 0.000 2.201 21 Y HA -0.083 4.467 4.550 0.000 0.000 0.292 21 Y C 2.963 178.789 175.900 -0.122 0.000 1.119 21 Y CA 1.760 59.779 58.100 -0.136 0.000 1.127 21 Y CB -1.223 37.081 38.460 -0.260 0.000 1.019 21 Y HN 0.032 nan 8.280 nan 0.000 0.514 22 S N -0.856 114.847 115.700 0.004 0.000 2.470 22 S HA 0.146 4.616 4.470 0.000 0.000 0.225 22 S C 1.906 176.539 174.600 0.054 0.000 1.006 22 S CA 0.473 58.680 58.200 0.012 0.000 0.934 22 S CB -0.584 62.623 63.200 0.011 0.000 0.778 22 S HN 0.645 nan 8.310 nan 0.000 0.517 23 G N 0.833 109.643 108.800 0.016 0.000 2.225 23 G HA2 -0.291 3.669 3.960 0.000 0.000 0.267 23 G HA3 -0.291 3.669 3.960 0.000 0.000 0.267 23 G C -0.220 174.738 174.900 0.096 0.000 1.024 23 G CA 0.437 45.548 45.100 0.018 0.000 0.784 23 G HN 0.706 nan 8.290 nan 0.000 0.507 24 F N 2.366 122.279 119.950 -0.062 0.000 2.564 24 F HA 0.480 5.007 4.527 -0.000 0.000 0.361 24 F C -2.045 173.730 175.800 -0.041 0.000 1.161 24 F CA -2.589 55.384 58.000 -0.045 0.000 1.198 24 F CB 1.741 40.718 39.000 -0.039 0.000 1.424 24 F HN 0.002 nan 8.300 nan 0.000 0.517 25 P HA 0.238 nan 4.420 nan 0.000 0.275 25 P C -1.082 176.066 177.300 -0.254 0.000 1.227 25 P CA -0.020 62.978 63.100 -0.168 0.000 0.781 25 P CB 2.279 33.890 31.700 -0.147 0.000 0.906 26 V N 2.244 122.095 119.914 -0.104 0.000 2.709 26 V HA 0.676 4.796 4.120 0.000 0.000 0.308 26 V C 0.599 176.677 176.094 -0.027 0.000 1.062 26 V CA -0.542 61.711 62.300 -0.078 0.000 0.901 26 V CB 2.145 33.981 31.823 0.022 0.000 1.003 26 V HN 0.804 nan 8.190 nan 0.000 0.425 27 G N 2.075 110.856 108.800 -0.031 0.000 2.432 27 G HA2 0.864 4.824 3.960 0.000 0.000 0.331 27 G HA3 0.864 4.824 3.960 0.000 0.000 0.331 27 G C -0.868 174.042 174.900 0.016 0.000 1.170 27 G CA -0.272 44.827 45.100 -0.002 0.000 0.943 27 G HN 1.228 nan 8.290 nan 0.000 0.483 28 A N -0.459 122.378 122.820 0.028 0.000 2.549 28 A HA 0.959 5.279 4.320 0.000 0.000 0.297 28 A C -0.520 177.084 177.584 0.033 0.000 1.061 28 A CA -0.097 51.963 52.037 0.038 0.000 0.690 28 A CB 1.745 20.771 19.000 0.044 0.000 1.287 28 A HN 2.175 nan 8.150 nan 0.000 0.402 29 A N 0.265 123.107 122.820 0.037 0.000 2.486 29 A HA 0.971 5.291 4.320 0.000 0.000 0.300 29 A C -0.429 177.162 177.584 0.012 0.000 1.048 29 A CA 0.049 52.097 52.037 0.019 0.000 0.696 29 A CB 1.483 20.491 19.000 0.013 0.000 1.278 29 A HN 2.562 nan 8.150 nan 0.000 0.405 30 A N 0.959 123.770 122.820 -0.014 0.000 2.449 30 A HA 0.703 5.023 4.320 0.000 0.000 0.302 30 A C -1.234 176.309 177.584 -0.067 0.000 1.048 30 A CA -0.514 51.503 52.037 -0.034 0.000 0.708 30 A CB 1.225 20.217 19.000 -0.013 0.000 1.274 30 A HN 1.746 nan 8.150 nan 0.000 0.410 31 L N 2.713 123.873 121.223 -0.106 0.000 2.305 31 L HA 0.599 4.939 4.340 0.000 0.000 0.281 31 L C -0.363 176.457 176.870 -0.082 0.000 1.085 31 L CA 0.159 54.931 54.840 -0.114 0.000 0.813 31 L CB 1.149 43.103 42.059 -0.176 0.000 1.157 31 L HN 0.478 nan 8.230 nan 0.000 0.436 32 V N 4.363 124.235 119.914 -0.070 0.000 2.716 32 V HA 0.256 4.376 4.120 0.000 0.000 0.304 32 V C 0.752 176.815 176.094 -0.051 0.000 1.053 32 V CA -0.262 62.003 62.300 -0.059 0.000 0.984 32 V CB 1.485 33.270 31.823 -0.064 0.000 1.021 32 V HN 0.891 nan 8.190 nan 0.000 0.467 33 D N 1.682 122.059 120.400 -0.039 0.000 2.350 33 D HA -0.194 4.446 4.640 0.000 0.000 0.216 33 D C 1.040 177.323 176.300 -0.029 0.000 0.968 33 D CA 1.063 55.045 54.000 -0.030 0.000 0.894 33 D CB -0.232 40.557 40.800 -0.017 0.000 0.909 33 D HN 0.762 nan 8.370 nan 0.000 0.520 34 D N -0.956 119.425 120.400 -0.032 0.000 2.340 34 D HA 0.129 4.769 4.640 0.000 0.000 0.220 34 D C 1.740 178.021 176.300 -0.033 0.000 1.039 34 D CA 0.707 54.690 54.000 -0.029 0.000 0.866 34 D CB -0.190 40.593 40.800 -0.028 0.000 0.913 34 D HN 0.343 nan 8.370 nan 0.000 0.523 35 G N 0.778 109.553 108.800 -0.041 0.000 2.194 35 G HA2 -0.297 3.663 3.960 0.000 0.000 0.236 35 G HA3 -0.297 3.663 3.960 0.000 0.000 0.236 35 G C 0.392 175.263 174.900 -0.048 0.000 0.987 35 G CA 0.101 45.174 45.100 -0.045 0.000 0.635 35 G HN 0.743 nan 8.290 nan 0.000 0.520 36 R N 0.178 120.651 120.500 -0.046 0.000 2.546 36 R HA 0.680 5.020 4.340 0.000 0.000 0.266 36 R C -0.849 175.419 176.300 -0.053 0.000 1.086 36 R CA 0.078 56.151 56.100 -0.045 0.000 1.160 36 R CB 0.686 30.963 30.300 -0.039 0.000 1.138 36 R HN 0.042 nan 8.270 nan 0.000 0.567 37 T N 1.591 116.117 114.554 -0.048 0.000 2.797 37 T HA 0.390 4.740 4.350 0.000 0.000 0.279 37 T C -0.271 174.406 174.700 -0.039 0.000 0.991 37 T CA -0.722 61.348 62.100 -0.049 0.000 0.979 37 T CB 1.459 70.298 68.868 -0.047 0.000 0.943 37 T HN 0.526 nan 8.240 nan 0.000 0.444 38 V N 1.156 121.047 119.914 -0.039 0.000 2.881 38 V HA 1.003 5.123 4.120 0.000 0.000 0.316 38 V C 0.026 176.110 176.094 -0.016 0.000 1.070 38 V CA -0.855 61.427 62.300 -0.031 0.000 0.976 38 V CB 1.591 33.388 31.823 -0.044 0.000 1.038 38 V HN 1.000 nan 8.190 nan 0.000 0.446 39 T N -0.650 113.900 114.554 -0.006 0.000 2.883 39 T HA 0.950 5.300 4.350 0.000 0.000 0.296 39 T C -0.168 174.542 174.700 0.016 0.000 1.117 39 T CA -0.219 61.887 62.100 0.010 0.000 1.006 39 T CB 1.671 70.551 68.868 0.021 0.000 1.191 39 T HN 1.955 nan 8.240 nan 0.000 0.508 40 G N -0.577 108.240 108.800 0.028 0.000 2.673 40 G HA2 0.598 4.558 3.960 0.000 0.000 0.292 40 G HA3 0.598 4.558 3.960 0.000 0.000 0.292 40 G C -0.734 174.194 174.900 0.047 0.000 1.450 40 G CA -0.315 44.806 45.100 0.035 0.000 0.837 40 G HN 1.579 nan 8.290 nan 0.000 0.505 41 C N 0.444 119.778 119.300 0.058 0.000 2.889 41 C HA 0.871 5.331 4.460 0.000 0.000 0.307 41 C C 0.086 175.121 174.990 0.074 0.000 1.251 41 C CA -1.525 57.532 59.018 0.064 0.000 1.593 41 C CB 1.403 29.192 27.740 0.081 0.000 2.104 41 C HN 0.981 nan 8.230 nan 0.000 0.476 42 N N 0.443 119.189 118.700 0.077 0.000 2.479 42 N HA 0.373 5.113 4.740 0.000 0.000 0.257 42 N C -0.932 174.658 175.510 0.135 0.000 1.232 42 N CA -0.153 52.954 53.050 0.094 0.000 0.920 42 N CB 0.767 39.311 38.487 0.095 0.000 1.105 42 N HN 0.736 nan 8.380 nan 0.000 0.444 43 V N 0.982 120.985 119.914 0.150 0.000 2.445 43 V HA 0.203 4.323 4.120 0.000 0.000 0.283 43 V C 0.106 176.348 176.094 0.247 0.000 1.014 43 V CA -0.745 61.696 62.300 0.235 0.000 0.852 43 V CB 0.625 32.530 31.823 0.137 0.000 1.021 43 V HN 0.667 nan 8.190 nan 0.000 0.435 44 E N 3.106 123.506 120.200 0.334 0.000 2.369 44 E HA 0.328 4.678 4.350 0.000 0.000 0.255 44 E C -0.303 176.514 176.600 0.362 0.000 1.172 44 E CA -0.280 56.277 56.400 0.261 0.000 0.932 44 E CB 1.016 30.859 29.700 0.238 0.000 1.040 44 E HN 0.638 nan 8.360 nan 0.000 0.454 45 N N 0.177 118.956 118.700 0.131 0.000 2.284 45 N HA 0.054 4.794 4.740 0.000 0.000 0.289 45 N C 0.349 175.687 175.510 -0.287 0.000 1.179 45 N CA -0.318 52.779 53.050 0.078 0.000 0.774 45 N CB 2.143 40.660 38.487 0.050 0.000 1.548 45 N HN 0.273 nan 8.380 nan 0.000 0.473 46 V N 1.858 121.665 119.914 -0.178 0.000 2.380 46 V HA -0.110 4.010 4.120 0.000 0.000 0.251 46 V C 0.973 176.993 176.094 -0.123 0.000 1.063 46 V CA 1.757 63.896 62.300 -0.268 0.000 1.055 46 V CB -0.223 31.643 31.823 0.072 0.000 0.657 46 V HN 0.645 nan 8.190 nan 0.000 0.455 47 S N -0.859 114.818 115.700 -0.038 0.000 2.400 47 S HA 0.212 4.682 4.470 0.000 0.000 0.295 47 S C 0.617 175.263 174.600 0.076 0.000 1.113 47 S CA -0.539 57.662 58.200 0.001 0.000 1.064 47 S CB 0.178 63.378 63.200 -0.001 0.000 0.990 47 S HN 0.490 nan 8.310 nan 0.000 0.502 48 Y N 3.859 124.065 120.300 -0.156 0.000 2.165 48 Y HA -0.053 4.497 4.550 -0.000 0.000 0.286 48 Y C 2.532 178.389 175.900 -0.073 0.000 1.155 48 Y CA 1.415 59.431 58.100 -0.140 0.000 1.164 48 Y CB -1.061 37.334 38.460 -0.108 0.000 0.978 48 Y HN 0.761 nan 8.280 nan 0.000 0.513 49 G N -0.625 108.245 108.800 0.117 0.000 2.708 49 G HA2 -0.092 3.868 3.960 0.000 0.000 0.210 49 G HA3 -0.092 3.868 3.960 0.000 0.000 0.210 49 G C 1.199 176.121 174.900 0.037 0.000 1.141 49 G CA 0.407 45.542 45.100 0.058 0.000 0.788 49 G HN 0.399 nan 8.290 nan 0.000 0.531 50 L N 0.616 121.860 121.223 0.035 0.000 2.667 50 L HA 0.281 4.621 4.340 0.000 0.000 0.232 50 L C 1.579 178.469 176.870 0.034 0.000 1.138 50 L CA -0.466 54.391 54.840 0.029 0.000 0.921 50 L CB 0.055 42.129 42.059 0.026 0.000 1.180 50 L HN 0.115 nan 8.230 nan 0.000 0.487 51 G N 1.211 110.029 108.800 0.030 0.000 2.491 51 G HA2 0.431 4.391 3.960 0.000 0.000 0.242 51 G HA3 0.431 4.391 3.960 0.000 0.000 0.242 51 G C -0.495 174.432 174.900 0.045 0.000 1.266 51 G CA -0.253 44.871 45.100 0.040 0.000 0.844 51 G HN 0.072 nan 8.290 nan 0.000 0.571 52 L N 1.408 122.667 121.223 0.060 0.000 2.313 52 L HA 0.288 4.628 4.340 0.000 0.000 0.283 52 L C 0.175 177.083 176.870 0.063 0.000 1.013 52 L CA -0.954 53.919 54.840 0.055 0.000 0.816 52 L CB 1.622 43.713 42.059 0.053 0.000 1.236 52 L HN 0.423 nan 8.230 nan 0.000 0.419 53 C N 1.690 121.024 119.300 0.057 0.000 2.657 53 C HA 0.257 4.717 4.460 0.000 0.000 0.404 53 C C 2.004 177.030 174.990 0.061 0.000 1.291 53 C CA -0.020 59.036 59.018 0.063 0.000 2.218 53 C CB 0.941 28.717 27.740 0.060 0.000 2.687 53 C HN 1.040 nan 8.230 nan 0.000 0.634 54 A N 1.657 124.515 122.820 0.063 0.000 1.927 54 A HA -0.214 4.106 4.320 0.000 0.000 0.220 54 A C 1.885 179.498 177.584 0.048 0.000 1.185 54 A CA 2.238 54.308 52.037 0.055 0.000 0.639 54 A CB -0.531 18.500 19.000 0.051 0.000 0.820 54 A HN 0.948 nan 8.150 nan 0.000 0.451 55 E N -0.884 119.348 120.200 0.053 0.000 2.150 55 E HA -0.122 4.228 4.350 0.000 0.000 0.193 55 E C 1.933 178.562 176.600 0.048 0.000 0.985 55 E CA 1.191 57.623 56.400 0.053 0.000 0.814 55 E CB -0.645 29.093 29.700 0.064 0.000 0.752 55 E HN 0.674 nan 8.360 nan 0.000 0.466 56 C N 0.748 120.078 119.300 0.049 0.000 2.432 56 C HA -0.085 4.375 4.460 0.000 0.000 0.277 56 C C 2.863 177.869 174.990 0.027 0.000 1.249 56 C CA 0.822 59.866 59.018 0.043 0.000 1.725 56 C CB -1.088 26.679 27.740 0.046 0.000 2.028 56 C HN 0.563 nan 8.230 nan 0.000 0.477 57 A N 0.248 123.086 122.820 0.030 0.000 1.908 57 A HA -0.139 4.181 4.320 0.000 0.000 0.218 57 A C 2.307 179.895 177.584 0.008 0.000 1.181 57 A CA 2.230 54.280 52.037 0.021 0.000 0.627 57 A CB -0.840 18.178 19.000 0.030 0.000 0.818 57 A HN 0.370 nan 8.150 nan 0.000 0.445 58 V N -0.485 119.434 119.914 0.010 0.000 2.287 58 V HA -0.248 3.872 4.120 0.000 0.000 0.248 58 V C 2.578 178.651 176.094 -0.035 0.000 1.053 58 V CA 2.114 64.411 62.300 -0.006 0.000 1.027 58 V CB -0.648 31.180 31.823 0.009 0.000 0.646 58 V HN 0.388 nan 8.190 nan 0.000 0.447 59 V N -1.254 118.639 119.914 -0.035 0.000 2.427 59 V HA -0.266 3.854 4.120 0.000 0.000 0.248 59 V C 2.472 178.526 176.094 -0.067 0.000 1.051 59 V CA 2.079 64.320 62.300 -0.098 0.000 1.048 59 V CB -0.595 31.167 31.823 -0.102 0.000 0.666 59 V HN 0.660 nan 8.190 nan 0.000 0.456 60 C N 0.156 119.443 119.300 -0.021 0.000 2.446 60 C HA -0.061 4.399 4.460 0.000 0.000 0.277 60 C C 3.060 178.050 174.990 -0.000 0.000 1.275 60 C CA 0.797 59.819 59.018 0.007 0.000 1.727 60 C CB -1.265 26.479 27.740 0.008 0.000 2.010 60 C HN 0.623 nan 8.230 nan 0.000 0.486 61 A N 0.213 123.018 122.820 -0.024 0.000 1.969 61 A HA -0.090 4.230 4.320 0.000 0.000 0.218 61 A C 2.014 179.555 177.584 -0.073 0.000 1.169 61 A CA 1.443 53.459 52.037 -0.035 0.000 0.635 61 A CB -0.589 18.394 19.000 -0.029 0.000 0.810 61 A HN 0.526 nan 8.150 nan 0.000 0.445 62 L N -0.625 120.518 121.223 -0.133 0.000 2.013 62 L HA -0.230 4.110 4.340 0.000 0.000 0.212 62 L C 2.320 178.998 176.870 -0.319 0.000 1.073 62 L CA 2.413 57.102 54.840 -0.252 0.000 0.753 62 L CB -0.710 41.125 42.059 -0.372 0.000 0.890 62 L HN 0.521 nan 8.230 nan 0.000 0.432 63 H N -0.979 118.049 119.070 -0.071 0.000 2.384 63 H HA 0.051 4.607 4.556 -0.000 0.000 0.300 63 H C 2.442 177.752 175.328 -0.031 0.000 1.057 63 H CA 1.446 57.464 56.048 -0.049 0.000 1.370 63 H CB -0.395 29.329 29.762 -0.063 0.000 1.417 63 H HN 0.566 nan 8.280 nan 0.000 0.527 64 S N 0.288 116.026 115.700 0.064 0.000 2.419 64 S HA -0.071 4.399 4.470 0.000 0.000 0.233 64 S C 2.189 176.794 174.600 0.008 0.000 1.016 64 S CA 1.003 59.222 58.200 0.032 0.000 0.974 64 S CB -0.610 62.599 63.200 0.016 0.000 0.786 64 S HN 0.408 nan 8.310 nan 0.000 0.492 65 G N -0.102 108.690 108.800 -0.013 0.000 3.181 65 G HA2 0.467 4.427 3.960 0.000 0.000 0.219 65 G HA3 0.467 4.427 3.960 0.000 0.000 0.219 65 G C 0.874 175.761 174.900 -0.022 0.000 1.182 65 G CA -0.042 45.045 45.100 -0.022 0.000 0.791 65 G HN 1.328 nan 8.290 nan 0.000 0.537 66 G N -1.876 106.918 108.800 -0.009 0.000 2.183 66 G HA2 0.359 4.319 3.960 0.000 0.000 0.168 66 G HA3 0.359 4.319 3.960 0.000 0.000 0.168 66 G C 0.856 175.757 174.900 0.002 0.000 1.008 66 G CA 0.448 45.549 45.100 0.002 0.000 0.677 66 G HN 1.982 nan 8.290 nan 0.000 0.498 67 G N -1.136 107.643 108.800 -0.035 0.000 2.725 67 G HA2 0.506 4.466 3.960 0.000 0.000 0.220 67 G HA3 0.506 4.466 3.960 0.000 0.000 0.220 67 G C 1.035 175.873 174.900 -0.103 0.000 1.357 67 G CA 1.051 46.113 45.100 -0.062 0.000 0.866 67 G HN 2.695 nan 8.290 nan 0.000 0.548 68 G N -1.684 107.080 108.800 -0.059 0.000 2.373 68 G HA2 0.496 4.456 3.960 0.000 0.000 0.634 68 G HA3 0.496 4.456 3.960 0.000 0.000 0.634 68 G C -0.859 174.025 174.900 -0.027 0.000 1.267 68 G CA 0.235 45.311 45.100 -0.040 0.000 1.008 68 G HN 1.375 nan 8.290 nan 0.000 0.497 69 R N -0.509 119.985 120.500 -0.011 0.000 2.670 69 R HA 0.587 4.927 4.340 0.000 0.000 0.289 69 R C -0.070 176.231 176.300 0.001 0.000 0.965 69 R CA -0.871 55.240 56.100 0.018 0.000 0.899 69 R CB 1.497 31.812 30.300 0.025 0.000 1.173 69 R HN 0.536 nan 8.270 nan 0.000 0.456 70 L N 2.151 123.388 121.223 0.023 0.000 2.349 70 L HA 0.199 4.539 4.340 0.000 0.000 0.275 70 L C 1.296 178.174 176.870 0.014 0.000 1.115 70 L CA -0.289 54.558 54.840 0.012 0.000 0.820 70 L CB 1.060 43.144 42.059 0.041 0.000 1.135 70 L HN 0.365 nan 8.230 nan 0.000 0.445 71 V N 2.061 121.968 119.914 -0.012 0.000 2.922 71 V HA 0.303 4.423 4.120 0.000 0.000 0.242 71 V C 0.566 176.655 176.094 -0.009 0.000 1.094 71 V CA 0.838 63.130 62.300 -0.014 0.000 1.106 71 V CB 0.715 32.510 31.823 -0.047 0.000 0.799 71 V HN 0.836 nan 8.190 nan 0.000 0.474 72 A N 0.050 122.839 122.820 -0.050 0.000 2.547 72 A HA 0.789 5.109 4.320 0.000 0.000 0.297 72 A C -1.750 175.818 177.584 -0.026 0.000 1.056 72 A CA -0.284 51.717 52.037 -0.060 0.000 0.688 72 A CB 1.911 20.660 19.000 -0.418 0.000 1.282 72 A HN 0.195 nan 8.150 nan 0.000 0.400 73 L N 1.233 122.542 121.223 0.144 0.000 2.436 73 L HA 0.746 5.086 4.340 0.000 0.000 0.268 73 L C -0.787 176.261 176.870 0.298 0.000 0.974 73 L CA -0.051 54.883 54.840 0.156 0.000 0.826 73 L CB 2.259 44.393 42.059 0.125 0.000 1.291 73 L HN 0.629 nan 8.230 nan 0.000 0.406 74 S N 3.484 119.324 115.700 0.233 0.000 2.449 74 S HA 0.488 4.958 4.470 0.000 0.000 0.310 74 S C -1.098 173.572 174.600 0.117 0.000 1.096 74 S CA -0.483 57.852 58.200 0.224 0.000 1.095 74 S CB 1.349 64.699 63.200 0.250 0.000 1.007 74 S HN 0.693 nan 8.310 nan 0.000 0.474 75 C N 5.108 124.459 119.300 0.085 0.000 2.379 75 C HA 0.869 5.329 4.460 0.000 0.000 0.323 75 C C -0.383 174.620 174.990 0.022 0.000 1.262 75 C CA -0.347 58.700 59.018 0.049 0.000 1.581 75 C CB -0.645 27.124 27.740 0.049 0.000 2.221 75 C HN 0.763 nan 8.230 nan 0.000 0.497 76 V N 4.353 124.268 119.914 0.001 0.000 2.735 76 V HA 0.992 5.112 4.120 0.000 0.000 0.310 76 V C 0.301 176.346 176.094 -0.081 0.000 1.061 76 V CA 0.064 62.346 62.300 -0.031 0.000 0.913 76 V CB 1.179 32.987 31.823 -0.026 0.000 1.005 76 V HN 1.085 nan 8.190 nan 0.000 0.428 77 G N 2.177 110.905 108.800 -0.121 0.000 2.532 77 G HA2 0.593 4.553 3.960 0.000 0.000 0.291 77 G HA3 0.593 4.553 3.960 0.000 0.000 0.291 77 G C -1.818 172.892 174.900 -0.315 0.000 1.349 77 G CA -1.267 43.666 45.100 -0.278 0.000 1.038 77 G HN 0.603 nan 8.290 nan 0.000 0.518 78 P HA -0.073 nan 4.420 nan 0.000 0.216 78 P C 1.006 178.195 177.300 -0.186 0.000 1.150 78 P CA 1.613 64.505 63.100 -0.345 0.000 0.843 78 P CB 0.153 31.607 31.700 -0.409 0.000 0.787 79 D N -2.619 117.695 120.400 -0.143 0.000 2.339 79 D HA 0.120 4.760 4.640 0.000 0.000 0.217 79 D C 1.390 177.651 176.300 -0.065 0.000 1.050 79 D CA 0.535 54.486 54.000 -0.080 0.000 0.856 79 D CB -0.711 40.061 40.800 -0.048 0.000 0.922 79 D HN 0.230 nan 8.370 nan 0.000 0.518 80 G N -0.658 108.096 108.800 -0.078 0.000 2.175 80 G HA2 -0.156 3.804 3.960 0.000 0.000 0.244 80 G HA3 -0.156 3.804 3.960 0.000 0.000 0.244 80 G C 0.638 175.517 174.900 -0.036 0.000 0.982 80 G CA -0.044 45.026 45.100 -0.051 0.000 0.641 80 G HN 0.780 nan 8.290 nan 0.000 0.527 81 G N -0.444 108.332 108.800 -0.040 0.000 2.444 81 G HA2 0.592 4.552 3.960 0.000 0.000 0.268 81 G HA3 0.592 4.552 3.960 0.000 0.000 0.268 81 G C 0.292 175.170 174.900 -0.037 0.000 1.203 81 G CA 0.195 45.278 45.100 -0.028 0.000 0.835 81 G HN 0.905 nan 8.290 nan 0.000 0.543 82 V N 2.084 121.974 119.914 -0.040 0.000 2.614 82 V HA 0.244 4.364 4.120 0.000 0.000 0.291 82 V C 0.513 176.548 176.094 -0.098 0.000 1.049 82 V CA 0.066 62.332 62.300 -0.056 0.000 1.038 82 V CB 0.779 32.566 31.823 -0.061 0.000 0.980 82 V HN 0.453 nan 8.190 nan 0.000 0.481 83 L N 4.807 125.990 121.223 -0.068 0.000 2.342 83 L HA 0.570 4.910 4.340 0.000 0.000 0.271 83 L C -0.126 176.702 176.870 -0.070 0.000 1.008 83 L CA -0.724 54.083 54.840 -0.055 0.000 0.818 83 L CB 1.903 43.983 42.059 0.036 0.000 1.296 83 L HN 0.424 nan 8.230 nan 0.000 0.427 84 M N 2.394 121.944 119.600 -0.083 0.000 2.146 84 M HA 0.316 4.796 4.480 0.000 0.000 0.357 84 M C -2.213 174.095 176.300 0.012 0.000 1.261 84 M CA -1.782 53.491 55.300 -0.044 0.000 1.106 84 M CB 0.488 33.060 32.600 -0.047 0.000 1.612 84 M HN 0.156 nan 8.290 nan 0.000 0.470 85 P HA 0.038 nan 4.420 nan 0.000 0.266 85 P C -0.302 177.021 177.300 0.039 0.000 1.195 85 P CA -0.354 62.774 63.100 0.047 0.000 0.768 85 P CB 0.176 31.911 31.700 0.059 0.000 0.838 86 C N 1.344 120.666 119.300 0.037 0.000 2.745 86 C HA 0.348 4.808 4.460 0.000 0.000 0.387 86 C C 2.240 177.249 174.990 0.033 0.000 1.312 86 C CA 0.429 59.463 59.018 0.027 0.000 2.204 86 C CB -0.552 27.201 27.740 0.021 0.000 2.686 86 C HN 0.780 nan 8.230 nan 0.000 0.705 87 G N 0.768 109.584 108.800 0.026 0.000 2.432 87 G HA2 -0.200 3.760 3.960 0.000 0.000 0.219 87 G HA3 -0.200 3.760 3.960 0.000 0.000 0.219 87 G C 1.789 176.711 174.900 0.038 0.000 1.135 87 G CA 0.767 45.885 45.100 0.030 0.000 0.767 87 G HN 0.944 nan 8.290 nan 0.000 0.550 88 R N 0.322 120.842 120.500 0.034 0.000 2.081 88 R HA -0.077 4.263 4.340 0.000 0.000 0.235 88 R C 2.396 178.731 176.300 0.057 0.000 1.131 88 R CA 1.758 57.883 56.100 0.041 0.000 0.960 88 R CB -1.140 29.181 30.300 0.035 0.000 0.856 88 R HN 0.354 nan 8.270 nan 0.000 0.436 89 C N 0.367 119.702 119.300 0.058 0.000 2.440 89 C HA 0.080 4.540 4.460 0.000 0.000 0.278 89 C C 2.776 177.812 174.990 0.077 0.000 1.295 89 C CA 0.416 59.476 59.018 0.070 0.000 1.738 89 C CB -0.872 26.907 27.740 0.064 0.000 1.987 89 C HN 0.512 nan 8.230 nan 0.000 0.492 90 R N 0.534 121.075 120.500 0.068 0.000 2.083 90 R HA -0.210 4.130 4.340 0.000 0.000 0.237 90 R C 2.248 178.593 176.300 0.076 0.000 1.137 90 R CA 1.788 57.930 56.100 0.070 0.000 0.951 90 R CB -0.425 29.911 30.300 0.060 0.000 0.851 90 R HN 0.490 nan 8.270 nan 0.000 0.434 91 Q N 0.646 120.492 119.800 0.076 0.000 2.050 91 Q HA -0.106 4.234 4.340 0.000 0.000 0.202 91 Q C 2.013 178.069 176.000 0.093 0.000 0.980 91 Q CA 1.528 57.383 55.803 0.086 0.000 0.840 91 Q CB -0.049 28.745 28.738 0.093 0.000 0.898 91 Q HN 0.126 nan 8.270 nan 0.000 0.424 92 V N 0.433 120.413 119.914 0.110 0.000 2.295 92 V HA -0.268 3.852 4.120 0.000 0.000 0.246 92 V C 2.278 178.500 176.094 0.213 0.000 1.049 92 V CA 1.793 64.190 62.300 0.161 0.000 1.024 92 V CB -0.601 31.313 31.823 0.152 0.000 0.648 92 V HN 0.391 nan 8.190 nan 0.000 0.447 93 L N -0.824 120.495 121.223 0.161 0.000 2.079 93 L HA -0.205 4.135 4.340 0.000 0.000 0.210 93 L C 2.436 179.376 176.870 0.117 0.000 1.081 93 L CA 1.194 56.129 54.840 0.158 0.000 0.752 93 L CB -0.596 41.532 42.059 0.115 0.000 0.896 93 L HN 0.334 nan 8.230 nan 0.000 0.433 94 L N 0.219 121.485 121.223 0.073 0.000 2.083 94 L HA -0.231 4.109 4.340 0.000 0.000 0.209 94 L C 2.417 179.267 176.870 -0.034 0.000 1.083 94 L CA 1.758 56.617 54.840 0.030 0.000 0.752 94 L CB -0.420 41.658 42.059 0.031 0.000 0.899 94 L HN 0.232 nan 8.230 nan 0.000 0.433 95 E N -1.713 118.424 120.200 -0.106 0.000 2.204 95 E HA -0.213 4.137 4.350 0.000 0.000 0.195 95 E C 1.418 177.724 176.600 -0.490 0.000 0.990 95 E CA 1.285 57.486 56.400 -0.332 0.000 0.821 95 E CB 0.046 29.469 29.700 -0.462 0.000 0.750 95 E HN 0.649 nan 8.360 nan 0.000 0.477 96 H N -2.967 116.148 119.070 0.075 0.000 2.827 96 H HA 0.299 4.855 4.556 -0.000 0.000 0.269 96 H C 1.207 176.563 175.328 0.046 0.000 1.031 96 H CA 0.811 56.909 56.048 0.084 0.000 1.202 96 H CB 1.525 31.354 29.762 0.112 0.000 1.511 96 H HN 0.264 nan 8.280 nan 0.000 0.517 97 G N -0.381 108.476 108.800 0.095 0.000 2.797 97 G HA2 0.367 4.327 3.960 0.000 0.000 0.209 97 G HA3 0.367 4.327 3.960 0.000 0.000 0.209 97 G C 0.738 175.663 174.900 0.042 0.000 1.080 97 G CA 0.296 45.437 45.100 0.068 0.000 0.897 97 G HN 0.603 nan 8.290 nan 0.000 0.641 98 G N 0.813 109.628 108.800 0.024 0.000 2.796 98 G HA2 -0.135 3.825 3.960 0.000 0.000 0.226 98 G HA3 -0.135 3.825 3.960 0.000 0.000 0.226 98 G C -1.042 173.874 174.900 0.027 0.000 1.381 98 G CA -0.011 45.098 45.100 0.014 0.000 0.867 98 G HN 0.150 nan 8.290 nan 0.000 0.552 99 P HA -0.027 nan 4.420 nan 0.000 0.222 99 P C 1.348 178.670 177.300 0.038 0.000 1.147 99 P CA 1.929 65.046 63.100 0.028 0.000 0.790 99 P CB 0.019 31.730 31.700 0.019 0.000 0.780 100 E N -0.142 120.081 120.200 0.038 0.000 2.478 100 E HA -0.010 4.340 4.350 0.000 0.000 0.194 100 E C 0.792 177.430 176.600 0.065 0.000 1.045 100 E CA -0.352 56.076 56.400 0.047 0.000 0.868 100 E CB -0.972 28.751 29.700 0.038 0.000 0.885 100 E HN 0.157 nan 8.360 nan 0.000 0.505 101 L N 2.208 123.471 121.223 0.066 0.000 2.601 101 L HA 0.042 4.382 4.340 0.000 0.000 0.277 101 L C -0.350 176.592 176.870 0.121 0.000 1.219 101 L CA 0.228 55.119 54.840 0.085 0.000 0.915 101 L CB 0.064 42.172 42.059 0.082 0.000 1.160 101 L HN 0.051 nan 8.230 nan 0.000 0.494 102 L N 6.521 127.849 121.223 0.174 0.000 2.305 102 L HA 0.358 4.698 4.340 0.000 0.000 0.281 102 L C -0.192 176.880 176.870 0.337 0.000 1.085 102 L CA -0.332 54.673 54.840 0.275 0.000 0.813 102 L CB 0.819 43.148 42.059 0.451 0.000 1.157 102 L HN 0.502 nan 8.230 nan 0.000 0.436 103 I N 2.436 123.143 120.570 0.227 0.000 2.378 103 I HA 0.223 4.393 4.170 0.000 0.000 0.291 103 I C -0.006 176.166 176.117 0.091 0.000 0.992 103 I CA -0.549 60.865 61.300 0.191 0.000 1.154 103 I CB 1.453 39.528 38.000 0.125 0.000 1.315 103 I HN 0.493 nan 8.210 nan 0.000 0.448 104 D N 5.460 125.920 120.400 0.099 0.000 2.443 104 D HA 0.072 4.712 4.640 0.000 0.000 0.239 104 D C -0.487 175.806 176.300 -0.012 0.000 1.136 104 D CA 0.823 54.758 54.000 -0.110 0.000 0.879 104 D CB 0.657 41.478 40.800 0.035 0.000 1.195 104 D HN 0.421 nan 8.370 nan 0.000 0.443 105 H N 1.620 120.599 119.070 -0.151 0.000 2.851 105 H HA 0.384 4.940 4.556 -0.000 0.000 0.372 105 H C 0.208 175.495 175.328 -0.067 0.000 1.158 105 H CA -0.219 55.776 56.048 -0.089 0.000 1.159 105 H CB 2.052 31.765 29.762 -0.083 0.000 1.757 105 H HN 0.360 nan 8.280 nan 0.000 0.546 106 A N 2.974 125.709 122.820 -0.142 0.000 2.009 106 A HA -0.212 4.108 4.320 0.000 0.000 0.222 106 A C 1.079 178.877 177.584 0.356 0.000 1.175 106 A CA 1.863 53.935 52.037 0.060 0.000 0.651 106 A CB -0.739 18.223 19.000 -0.063 0.000 0.815 106 A HN 0.850 nan 8.150 nan 0.000 0.459 107 H N -1.669 117.619 119.070 0.363 0.000 2.542 107 H HA 0.414 4.970 4.556 -0.000 0.000 0.283 107 H C 0.659 175.974 175.328 -0.022 0.000 1.059 107 H CA -0.194 55.918 56.048 0.107 0.000 1.162 107 H CB 0.227 30.001 29.762 0.020 0.000 1.539 107 H HN 0.683 nan 8.280 nan 0.000 0.543 108 G N 1.672 110.520 108.800 0.080 0.000 2.764 108 G HA2 -0.135 3.825 3.960 0.000 0.000 0.678 108 G HA3 -0.135 3.825 3.960 0.000 0.000 0.678 108 G C -3.245 171.559 174.900 -0.160 0.000 1.341 108 G CA -1.390 43.653 45.100 -0.095 0.000 0.836 108 G HN -0.132 nan 8.290 nan 0.000 0.632 109 P HA 0.454 nan 4.420 nan 0.000 0.269 109 P C -0.047 177.155 177.300 -0.164 0.000 1.215 109 P CA -0.100 62.766 63.100 -0.390 0.000 0.780 109 P CB 0.565 31.683 31.700 -0.970 0.000 0.898 110 R N 0.709 121.173 120.500 -0.060 0.000 2.692 110 R HA 0.563 4.903 4.340 0.000 0.000 0.269 110 R C -3.397 172.929 176.300 0.044 0.000 1.030 110 R CA -2.404 53.691 56.100 -0.009 0.000 0.882 110 R CB 0.174 30.453 30.300 -0.035 0.000 1.250 110 R HN 0.093 nan 8.270 nan 0.000 0.465 111 P HA 0.041 nan 4.420 nan 0.000 0.271 111 P C 0.729 178.063 177.300 0.056 0.000 1.218 111 P CA -0.569 62.568 63.100 0.062 0.000 0.780 111 P CB 0.563 32.292 31.700 0.047 0.000 0.901 112 L N 4.221 125.484 121.223 0.066 0.000 2.127 112 L HA -0.178 4.162 4.340 0.000 0.000 0.211 112 L C 2.318 179.216 176.870 0.047 0.000 1.089 112 L CA 1.721 56.598 54.840 0.062 0.000 0.757 112 L CB -0.917 41.183 42.059 0.068 0.000 0.899 112 L HN 0.323 nan 8.230 nan 0.000 0.434 113 R N -0.706 119.818 120.500 0.039 0.000 2.127 113 R HA -0.187 4.153 4.340 0.000 0.000 0.238 113 R C 1.784 178.099 176.300 0.026 0.000 1.134 113 R CA 1.825 57.943 56.100 0.030 0.000 0.975 113 R CB -0.939 29.376 30.300 0.024 0.000 0.865 113 R HN 0.486 nan 8.270 nan 0.000 0.447 114 E N 0.832 121.046 120.200 0.024 0.000 2.208 114 E HA -0.046 4.304 4.350 0.000 0.000 0.193 114 E C 1.782 178.393 176.600 0.020 0.000 0.988 114 E CA 0.881 57.290 56.400 0.015 0.000 0.828 114 E CB 0.066 29.769 29.700 0.005 0.000 0.763 114 E HN 0.420 nan 8.360 nan 0.000 0.478 115 L N -0.068 121.174 121.223 0.032 0.000 2.554 115 L HA 0.130 4.470 4.340 0.000 0.000 0.225 115 L C 0.518 177.412 176.870 0.040 0.000 1.104 115 L CA -0.000 54.864 54.840 0.040 0.000 0.866 115 L CB 0.656 42.749 42.059 0.056 0.000 1.047 115 L HN 0.042 nan 8.230 nan 0.000 0.468 116 L N 0.938 122.185 121.223 0.040 0.000 2.511 116 L HA 0.456 4.796 4.340 0.000 0.000 0.252 116 L C -2.584 174.308 176.870 0.038 0.000 1.542 116 L CA -1.395 53.470 54.840 0.042 0.000 0.822 116 L CB 0.611 42.700 42.059 0.050 0.000 1.050 116 L HN -0.209 nan 8.230 nan 0.000 0.516 117 P HA 0.271 nan 4.420 nan 0.000 0.272 117 P C -0.498 176.821 177.300 0.032 0.000 1.223 117 P CA 0.170 63.286 63.100 0.027 0.000 0.784 117 P CB 0.467 32.179 31.700 0.021 0.000 0.923 118 D N -1.256 119.160 120.400 0.028 0.000 2.689 118 D HA -0.170 4.470 4.640 0.000 0.000 0.237 118 D C 0.065 176.395 176.300 0.049 0.000 1.148 118 D CA 1.129 55.148 54.000 0.031 0.000 0.656 118 D CB -1.311 39.507 40.800 0.031 0.000 1.050 118 D HN 0.518 nan 8.370 nan 0.000 0.426 119 A N 0.247 123.095 122.820 0.047 0.000 2.445 119 A HA 0.384 4.704 4.320 0.000 0.000 0.242 119 A C 0.396 178.040 177.584 0.100 0.000 1.075 119 A CA -0.396 51.688 52.037 0.077 0.000 0.777 119 A CB 0.233 19.269 19.000 0.059 0.000 1.013 119 A HN 0.259 nan 8.150 nan 0.000 0.493 120 F N 1.925 121.877 119.950 0.003 0.000 2.608 120 F HA 0.427 4.954 4.527 0.000 0.000 0.380 120 F C 0.777 176.576 175.800 -0.002 0.000 1.083 120 F CA 1.422 59.422 58.000 0.001 0.000 1.266 120 F CB 0.160 39.161 39.000 0.003 0.000 1.076 120 F HN 0.740 nan 8.300 nan 0.000 0.574 121 G N 5.193 113.552 108.800 -0.735 0.000 2.663 121 G HA2 0.388 4.348 3.960 0.000 0.000 0.299 121 G HA3 0.388 4.348 3.960 0.000 0.000 0.299 121 G C -2.295 172.272 174.900 -0.555 0.000 1.372 121 G CA -0.643 44.139 45.100 -0.531 0.000 0.781 121 G HN 0.370 nan 8.290 nan 0.000 0.491 122 P HA 0.117 nan 4.420 nan 0.000 0.218 122 P C 0.983 178.177 177.300 -0.177 0.000 1.148 122 P CA 1.730 64.700 63.100 -0.216 0.000 0.822 122 P CB -0.607 31.014 31.700 -0.131 0.000 0.784 123 D N 0.000 120.304 120.400 -0.160 0.000 6.856 123 D HA 0.000 4.640 4.640 0.000 0.000 0.175 123 D CA 0.000 53.932 54.000 -0.113 0.000 0.868 123 D CB 0.000 40.748 40.800 -0.087 0.000 0.688 123 D HN 0.000 nan 8.370 nan 0.000 0.683