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 1dq6_1_A DATA FIRST_RESID 1 DATA SEQUENCE ADTIVAVELD TYPNTDIGDP SYPHIGIDIK SVRSKKTAKW NMQNGKVGTA DATA SEQUENCE HIIYNSVDKR LSAVVSYPNA DSATVSYDVD LDNVLPEWVR VGLSASTGLY DATA SEQUENCE KETNTILSWS FTSKLKSNST HETNALHFMF NQFSKDQKDL ILQGDATTGT DATA SEQUENCE DGNLELTRVS SNGSPQGSSV GRALFYAPVH IWESSAVVAS FEATFTFLIK DATA SEQUENCE SPDSHPADGI AFFISNIDSS IPSGSTGRLL GLFPDAN 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.585 177.584 0.002 0.000 1.274 1 A CA 0.000 52.037 52.037 0.001 0.000 0.836 1 A CB 0.000 18.995 19.000 -0.008 0.000 0.831 2 D N 1.686 122.079 120.400 -0.012 0.000 2.378 2 D HA 0.435 5.076 4.640 0.001 0.000 0.238 2 D C -0.348 175.958 176.300 0.010 0.000 1.180 2 D CA 0.874 54.866 54.000 -0.014 0.000 0.895 2 D CB 0.441 41.205 40.800 -0.060 0.000 1.192 2 D HN 0.340 nan 8.370 nan 0.000 0.438 3 T N 2.134 116.700 114.554 0.020 0.000 2.770 3 T HA 0.416 4.767 4.350 0.001 0.000 0.297 3 T C 0.049 174.776 174.700 0.046 0.000 0.997 3 T CA -0.590 61.536 62.100 0.044 0.000 0.949 3 T CB 0.475 69.369 68.868 0.044 0.000 0.941 3 T HN 0.107 nan 8.240 nan 0.000 0.457 4 I N 3.597 124.211 120.570 0.074 0.000 2.509 4 I HA 0.495 4.665 4.170 0.001 0.000 0.293 4 I C -0.398 175.799 176.117 0.134 0.000 1.020 4 I CA -1.014 60.321 61.300 0.058 0.000 1.088 4 I CB 2.057 39.994 38.000 -0.106 0.000 1.267 4 I HN 0.291 nan 8.210 nan 0.000 0.430 5 V N 4.931 124.913 119.914 0.114 0.000 2.444 5 V HA 0.839 4.960 4.120 0.001 0.000 0.294 5 V C 0.005 176.179 176.094 0.134 0.000 1.022 5 V CA -0.419 61.961 62.300 0.133 0.000 0.850 5 V CB 1.648 33.536 31.823 0.108 0.000 0.992 5 V HN 0.924 nan 8.190 nan 0.000 0.426 6 A N 4.261 127.188 122.820 0.178 0.000 2.556 6 A HA 0.899 5.220 4.320 0.001 0.000 0.294 6 A C -1.311 176.403 177.584 0.217 0.000 1.091 6 A CA -0.599 51.542 52.037 0.174 0.000 0.704 6 A CB 2.225 21.309 19.000 0.141 0.000 1.300 6 A HN 0.579 nan 8.150 nan 0.000 0.406 7 V N 2.523 122.595 119.914 0.264 0.000 2.328 7 V HA 0.337 4.457 4.120 0.001 0.000 0.278 7 V C 0.011 176.202 176.094 0.161 0.000 1.021 7 V CA -0.323 62.120 62.300 0.240 0.000 0.838 7 V CB 0.879 32.885 31.823 0.306 0.000 0.999 7 V HN 0.977 nan 8.190 nan 0.000 0.447 8 E N 5.340 125.597 120.200 0.096 0.000 2.266 8 E HA 0.595 4.946 4.350 0.001 0.000 0.277 8 E C -1.273 175.276 176.600 -0.085 0.000 1.018 8 E CA -0.925 55.494 56.400 0.031 0.000 0.840 8 E CB 1.598 31.334 29.700 0.060 0.000 1.082 8 E HN 0.352 nan 8.360 nan 0.000 0.395 9 L N 3.145 124.274 121.223 -0.156 0.000 2.360 9 L HA 0.227 4.568 4.340 0.001 0.000 0.265 9 L C -0.608 176.238 176.870 -0.040 0.000 1.066 9 L CA -0.273 54.349 54.840 -0.363 0.000 0.929 9 L CB 0.600 42.265 42.059 -0.656 0.000 1.306 9 L HN 0.601 nan 8.230 nan 0.000 0.434 10 D N 0.669 121.021 120.400 -0.081 0.000 2.313 10 D HA 0.150 4.790 4.640 0.001 0.000 0.239 10 D C 1.176 177.510 176.300 0.057 0.000 1.142 10 D CA 0.018 53.953 54.000 -0.108 0.000 0.847 10 D CB 1.434 41.984 40.800 -0.417 0.000 1.082 10 D HN 0.558 nan 8.370 nan 0.000 0.480 11 T N 1.109 115.765 114.554 0.171 0.000 3.057 11 T HA 0.036 4.386 4.350 0.001 0.000 0.254 11 T C 0.533 175.324 174.700 0.152 0.000 1.094 11 T CA 0.132 62.330 62.100 0.163 0.000 1.088 11 T CB -0.083 68.878 68.868 0.156 0.000 0.934 11 T HN 0.346 nan 8.240 nan 0.000 0.497 12 Y N 3.270 123.593 120.300 0.038 0.000 2.331 12 Y HA 0.471 5.021 4.550 0.001 0.000 0.334 12 Y C -2.854 173.075 175.900 0.048 0.000 0.960 12 Y CA -3.088 55.019 58.100 0.011 0.000 1.130 12 Y CB 2.189 40.631 38.460 -0.031 0.000 1.164 12 Y HN -0.091 nan 8.280 nan 0.000 0.458 13 P HA 0.135 nan 4.420 nan 0.000 0.273 13 P C -1.362 175.923 177.300 -0.024 0.000 1.428 13 P CA 0.015 63.064 63.100 -0.085 0.000 0.995 13 P CB 0.033 31.619 31.700 -0.190 0.000 1.286 14 N N 1.680 120.459 118.700 0.133 0.000 2.918 14 N HA 0.056 4.797 4.740 0.001 0.000 0.247 14 N C 1.546 177.070 175.510 0.024 0.000 1.117 14 N CA -0.210 52.919 53.050 0.133 0.000 1.005 14 N CB 0.217 38.793 38.487 0.148 0.000 1.297 14 N HN 0.336 nan 8.380 nan 0.000 0.513 15 T N -2.381 112.159 114.554 -0.023 0.000 2.929 15 T HA -0.214 4.136 4.350 0.001 0.000 0.271 15 T C 1.324 175.999 174.700 -0.041 0.000 1.085 15 T CA 1.059 63.121 62.100 -0.063 0.000 1.125 15 T CB -0.119 68.701 68.868 -0.080 0.000 0.874 15 T HN 0.416 nan 8.240 nan 0.000 0.494 16 D N 2.544 122.935 120.400 -0.014 0.000 2.312 16 D HA -0.077 4.564 4.640 0.001 0.000 0.211 16 D C 1.632 177.921 176.300 -0.018 0.000 0.964 16 D CA 0.603 54.596 54.000 -0.012 0.000 0.877 16 D CB -0.513 40.289 40.800 0.003 0.000 0.924 16 D HN 0.784 nan 8.370 nan 0.000 0.515 17 I N -5.213 115.347 120.570 -0.018 0.000 3.856 17 I HA 0.606 4.776 4.170 0.001 0.000 0.330 17 I C 1.098 177.186 176.117 -0.049 0.000 1.546 17 I CA -0.199 61.084 61.300 -0.029 0.000 1.132 17 I CB 0.734 38.724 38.000 -0.017 0.000 1.157 17 I HN 0.013 nan 8.210 nan 0.000 0.440 18 G N 0.736 109.499 108.800 -0.061 0.000 2.176 18 G HA2 -0.234 3.726 3.960 0.001 0.000 0.232 18 G HA3 -0.234 3.726 3.960 0.001 0.000 0.232 18 G C -0.305 174.512 174.900 -0.139 0.000 0.986 18 G CA 0.028 45.074 45.100 -0.090 0.000 0.643 18 G HN 0.477 nan 8.290 nan 0.000 0.522 19 D N 2.188 122.506 120.400 -0.136 0.000 2.399 19 D HA 0.445 5.085 4.640 0.001 0.000 0.241 19 D C -1.194 174.870 176.300 -0.393 0.000 1.133 19 D CA -0.865 52.972 54.000 -0.273 0.000 0.890 19 D CB 1.161 41.913 40.800 -0.080 0.000 1.201 19 D HN 0.231 nan 8.370 nan 0.000 0.432 20 P HA 0.040 nan 4.420 nan 0.000 0.274 20 P C 0.039 176.926 177.300 -0.689 0.000 1.260 20 P CA -0.335 62.334 63.100 -0.719 0.000 0.793 20 P CB 0.545 31.604 31.700 -1.067 0.000 1.048 21 S N -0.758 114.572 115.700 -0.616 0.000 2.786 21 S HA 0.087 4.558 4.470 0.001 0.000 0.223 21 S C -0.031 174.486 174.600 -0.139 0.000 0.956 21 S CA 0.246 58.273 58.200 -0.287 0.000 0.961 21 S CB -1.290 61.864 63.200 -0.076 0.000 0.784 21 S HN 0.463 nan 8.310 nan 0.000 0.519 22 Y N -2.605 117.709 120.300 0.022 0.000 2.655 22 Y HA 0.640 5.191 4.550 0.001 0.000 0.336 22 Y C -3.449 172.577 175.900 0.210 0.000 1.154 22 Y CA -3.677 54.458 58.100 0.058 0.000 1.055 22 Y CB -0.302 38.190 38.460 0.054 0.000 1.295 22 Y HN -0.261 nan 8.280 nan 0.000 0.465 23 P HA 0.126 nan 4.420 nan 0.000 0.266 23 P C -0.845 176.811 177.300 0.593 0.000 1.195 23 P CA 0.868 64.155 63.100 0.312 0.000 0.768 23 P CB 0.186 31.913 31.700 0.044 0.000 0.838 24 H N 1.273 120.640 119.070 0.495 0.000 2.990 24 H HA 0.549 5.105 4.556 0.001 0.000 0.336 24 H C -0.830 174.696 175.328 0.329 0.000 1.306 24 H CA -1.164 55.164 56.048 0.468 0.000 1.118 24 H CB 0.718 30.662 29.762 0.303 0.000 1.856 24 H HN 0.293 nan 8.280 nan 0.000 0.538 25 I N -0.600 120.123 120.570 0.256 0.000 2.460 25 I HA 0.871 5.042 4.170 0.001 0.000 0.298 25 I C -0.127 176.081 176.117 0.151 0.000 0.989 25 I CA -0.799 60.510 61.300 0.015 0.000 1.173 25 I CB 2.068 39.978 38.000 -0.150 0.000 1.338 25 I HN 0.771 nan 8.210 nan 0.000 0.456 26 G N 5.118 113.985 108.800 0.112 0.000 2.690 26 G HA2 0.682 4.642 3.960 0.001 0.000 0.291 26 G HA3 0.682 4.642 3.960 0.001 0.000 0.291 26 G C -1.494 173.463 174.900 0.095 0.000 1.403 26 G CA -0.841 44.340 45.100 0.135 0.000 0.864 26 G HN 0.633 nan 8.290 nan 0.000 0.480 27 I N 1.515 122.121 120.570 0.059 0.000 2.355 27 I HA 0.259 4.430 4.170 0.001 0.000 0.288 27 I C -1.020 175.098 176.117 0.002 0.000 0.999 27 I CA -0.707 60.631 61.300 0.063 0.000 1.163 27 I CB 1.760 39.810 38.000 0.083 0.000 1.316 27 I HN 0.204 nan 8.210 nan 0.000 0.454 28 D N 8.072 128.516 120.400 0.073 0.000 2.349 28 D HA 0.363 5.004 4.640 0.001 0.000 0.232 28 D C -0.270 176.095 176.300 0.108 0.000 1.071 28 D CA -0.209 53.830 54.000 0.066 0.000 0.832 28 D CB 2.229 43.142 40.800 0.188 0.000 1.086 28 D HN 0.183 nan 8.370 nan 0.000 0.504 29 I N 2.405 123.002 120.570 0.045 0.000 2.371 29 I HA 0.106 4.277 4.170 0.001 0.000 0.282 29 I C 1.013 177.171 176.117 0.068 0.000 1.031 29 I CA -0.414 60.941 61.300 0.091 0.000 1.180 29 I CB 0.594 38.658 38.000 0.107 0.000 1.336 29 I HN 0.411 nan 8.210 nan 0.000 0.467 30 K N 1.800 122.289 120.400 0.147 0.000 3.274 30 K HA -0.208 4.112 4.320 0.001 0.000 0.305 30 K C 0.239 176.834 176.600 -0.009 0.000 1.225 30 K CA 1.101 57.482 56.287 0.156 0.000 0.904 30 K CB -0.773 31.778 32.500 0.086 0.000 1.227 30 K HN 0.678 nan 8.250 nan 0.000 0.453 31 S N -0.933 114.574 115.700 -0.322 0.000 2.537 31 S HA 0.306 4.777 4.470 0.001 0.000 0.271 31 S C 0.194 174.124 174.600 -1.117 0.000 1.148 31 S CA -0.382 57.380 58.200 -0.729 0.000 0.868 31 S CB 2.285 65.285 63.200 -0.333 0.000 1.115 31 S HN 0.038 nan 8.310 nan 0.000 0.461 32 V N 3.641 122.764 119.914 -1.317 0.000 3.141 32 V HA 0.186 4.306 4.120 0.001 0.000 0.265 32 V C 0.987 176.909 176.094 -0.287 0.000 1.126 32 V CA 1.179 63.049 62.300 -0.716 0.000 1.141 32 V CB -0.623 30.982 31.823 -0.363 0.000 0.743 32 V HN 0.714 nan 8.190 nan 0.000 0.492 33 R N 1.573 121.904 120.500 -0.281 0.000 2.429 33 R HA 0.235 4.576 4.340 0.001 0.000 0.302 33 R C 0.484 176.695 176.300 -0.147 0.000 1.268 33 R CA -0.078 55.925 56.100 -0.163 0.000 1.090 33 R CB 0.229 30.442 30.300 -0.145 0.000 1.102 33 R HN 0.354 nan 8.270 nan 0.000 0.522 34 S N 2.607 118.247 115.700 -0.099 0.000 2.561 34 S HA -0.045 4.425 4.470 0.001 0.000 0.294 34 S C 1.223 175.731 174.600 -0.154 0.000 1.294 34 S CA -0.089 58.056 58.200 -0.092 0.000 1.055 34 S CB 0.638 63.830 63.200 -0.014 0.000 0.819 34 S HN 0.423 nan 8.310 nan 0.000 0.503 35 K N 1.224 121.467 120.400 -0.262 0.000 2.228 35 K HA 0.150 4.471 4.320 0.001 0.000 0.202 35 K C 0.494 176.881 176.600 -0.356 0.000 1.051 35 K CA 0.978 57.007 56.287 -0.429 0.000 0.960 35 K CB -0.087 31.798 32.500 -1.025 0.000 0.743 35 K HN 0.503 nan 8.250 nan 0.000 0.458 36 K N -0.146 120.107 120.400 -0.245 0.000 2.546 36 K HA 0.243 4.563 4.320 0.001 0.000 0.264 36 K C -1.413 175.191 176.600 0.007 0.000 0.937 36 K CA -0.348 55.892 56.287 -0.079 0.000 0.833 36 K CB 1.708 34.189 32.500 -0.031 0.000 1.378 36 K HN 0.032 nan 8.250 nan 0.000 0.432 37 T N -0.471 114.117 114.554 0.056 0.000 2.864 37 T HA 0.922 5.272 4.350 0.001 0.000 0.299 37 T C -1.203 173.595 174.700 0.162 0.000 1.166 37 T CA -0.831 61.343 62.100 0.124 0.000 1.007 37 T CB 1.748 70.665 68.868 0.082 0.000 1.219 37 T HN 0.658 nan 8.240 nan 0.000 0.506 38 A N 1.049 124.008 122.820 0.231 0.000 2.515 38 A HA 0.759 5.080 4.320 0.001 0.000 0.298 38 A C -0.465 177.334 177.584 0.359 0.000 1.059 38 A CA -1.033 51.144 52.037 0.233 0.000 0.698 38 A CB 1.584 20.683 19.000 0.165 0.000 1.289 38 A HN 1.053 nan 8.150 nan 0.000 0.404 39 K N 0.714 121.292 120.400 0.296 0.000 2.382 39 K HA 0.212 4.532 4.320 0.001 0.000 0.275 39 K C -1.170 175.622 176.600 0.319 0.000 1.009 39 K CA 0.110 56.537 56.287 0.233 0.000 0.970 39 K CB 0.460 32.767 32.500 -0.322 0.000 0.934 39 K HN 0.647 nan 8.250 nan 0.000 0.479 40 W N 5.155 126.553 121.300 0.164 0.000 2.619 40 W HA 0.321 4.981 4.660 0.001 0.000 0.327 40 W C -1.208 175.391 176.519 0.133 0.000 1.027 40 W CA -1.123 56.310 57.345 0.147 0.000 1.233 40 W CB 0.885 30.441 29.460 0.160 0.000 1.370 40 W HN 0.484 nan 8.180 nan 0.000 0.453 41 N N 7.036 125.785 118.700 0.081 0.000 2.807 41 N HA 0.038 4.778 4.740 0.001 0.000 0.259 41 N C 0.255 175.549 175.510 -0.362 0.000 1.149 41 N CA -0.082 52.896 53.050 -0.120 0.000 1.042 41 N CB 0.411 38.891 38.487 -0.012 0.000 1.367 41 N HN 0.409 nan 8.380 nan 0.000 0.516 42 M N 1.386 120.511 119.600 -0.791 0.000 2.252 42 M HA -0.016 4.464 4.480 0.001 0.000 0.348 42 M C -0.275 175.731 176.300 -0.491 0.000 1.334 42 M CA 0.700 55.428 55.300 -0.953 0.000 1.071 42 M CB 0.148 32.057 32.600 -1.152 0.000 1.763 42 M HN 0.312 nan 8.290 nan 0.000 0.452 43 Q N 3.926 123.423 119.800 -0.505 0.000 2.381 43 Q HA 0.245 4.585 4.340 0.001 0.000 0.263 43 Q C -0.545 175.299 176.000 -0.259 0.000 1.030 43 Q CA -0.553 54.935 55.803 -0.526 0.000 0.772 43 Q CB 1.036 29.192 28.738 -0.970 0.000 1.232 43 Q HN 0.593 nan 8.270 nan 0.000 0.476 44 N N 1.072 119.677 118.700 -0.157 0.000 2.411 44 N HA -0.038 4.702 4.740 0.001 0.000 0.261 44 N C 0.874 176.363 175.510 -0.035 0.000 1.248 44 N CA 1.910 54.926 53.050 -0.056 0.000 0.885 44 N CB 0.717 39.169 38.487 -0.057 0.000 1.062 44 N HN 0.932 nan 8.380 nan 0.000 0.471 45 G N 2.192 111.009 108.800 0.027 0.000 2.179 45 G HA2 -0.237 3.723 3.960 0.001 0.000 0.260 45 G HA3 -0.237 3.723 3.960 0.001 0.000 0.260 45 G C -0.168 174.754 174.900 0.036 0.000 0.977 45 G CA 0.308 45.427 45.100 0.032 0.000 0.641 45 G HN 0.583 nan 8.290 nan 0.000 0.533 46 K N 0.325 120.746 120.400 0.035 0.000 2.123 46 K HA 0.698 5.019 4.320 0.001 0.000 0.259 46 K C 0.259 176.983 176.600 0.205 0.000 0.960 46 K CA -0.990 55.336 56.287 0.065 0.000 0.872 46 K CB 1.990 34.454 32.500 -0.061 0.000 1.079 46 K HN 0.126 nan 8.250 nan 0.000 0.440 47 V N 1.976 121.965 119.914 0.126 0.000 2.455 47 V HA 0.367 4.487 4.120 0.001 0.000 0.273 47 V C 0.873 176.873 176.094 -0.157 0.000 1.045 47 V CA -0.258 62.027 62.300 -0.025 0.000 0.976 47 V CB 0.893 32.695 31.823 -0.035 0.000 0.993 47 V HN 0.843 nan 8.190 nan 0.000 0.475 48 G N 3.422 111.748 108.800 -0.790 0.000 2.552 48 G HA2 0.691 4.651 3.960 0.001 0.000 0.324 48 G HA3 0.691 4.651 3.960 0.001 0.000 0.324 48 G C -0.706 173.515 174.900 -1.132 0.000 1.217 48 G CA -0.469 43.863 45.100 -1.281 0.000 0.989 48 G HN 0.570 nan 8.290 nan 0.000 0.490 49 T N -0.078 114.064 114.554 -0.686 0.000 2.879 49 T HA 0.643 4.993 4.350 0.001 0.000 0.290 49 T C -0.311 174.119 174.700 -0.451 0.000 0.993 49 T CA -0.119 61.693 62.100 -0.480 0.000 0.975 49 T CB 1.591 70.230 68.868 -0.382 0.000 0.981 49 T HN 0.919 nan 8.240 nan 0.000 0.439 50 A N 3.218 125.659 122.820 -0.631 0.000 2.330 50 A HA 0.762 5.083 4.320 0.001 0.000 0.327 50 A C -0.801 176.383 177.584 -0.667 0.000 1.155 50 A CA -0.730 50.893 52.037 -0.689 0.000 0.803 50 A CB 0.715 19.095 19.000 -1.034 0.000 1.208 50 A HN 0.893 nan 8.150 nan 0.000 0.477 51 H N 1.862 120.820 119.070 -0.187 0.000 2.589 51 H HA 0.532 5.089 4.556 0.001 0.000 0.351 51 H C -1.223 174.078 175.328 -0.046 0.000 1.074 51 H CA -0.273 55.720 56.048 -0.092 0.000 1.203 51 H CB 1.641 31.365 29.762 -0.063 0.000 1.558 51 H HN 0.528 nan 8.280 nan 0.000 0.522 52 I N 5.032 125.666 120.570 0.108 0.000 2.498 52 I HA 0.360 4.531 4.170 0.001 0.000 0.290 52 I C -0.019 176.171 176.117 0.122 0.000 1.032 52 I CA -0.729 60.649 61.300 0.131 0.000 1.073 52 I CB 2.075 40.163 38.000 0.146 0.000 1.251 52 I HN 0.432 nan 8.210 nan 0.000 0.426 53 I N 3.262 123.864 120.570 0.054 0.000 2.865 53 I HA 0.692 4.863 4.170 0.001 0.000 0.302 53 I C -1.776 174.230 176.117 -0.185 0.000 1.140 53 I CA -0.965 60.276 61.300 -0.098 0.000 1.021 53 I CB 2.564 40.514 38.000 -0.085 0.000 1.233 53 I HN 0.608 nan 8.210 nan 0.000 0.427 54 Y N 3.578 123.520 120.300 -0.597 0.000 2.604 54 Y HA 0.549 5.100 4.550 0.001 0.000 0.331 54 Y C -2.037 173.622 175.900 -0.402 0.000 1.158 54 Y CA -0.705 57.073 58.100 -0.537 0.000 1.056 54 Y CB 1.959 39.916 38.460 -0.838 0.000 1.330 54 Y HN 0.966 nan 8.280 nan 0.000 0.457 55 N N 0.013 118.032 118.700 -1.135 0.000 2.331 55 N HA 0.330 5.071 4.740 0.001 0.000 0.280 55 N C -0.618 174.354 175.510 -0.896 0.000 1.155 55 N CA -0.263 52.363 53.050 -0.706 0.000 0.822 55 N CB 1.817 40.091 38.487 -0.356 0.000 1.619 55 N HN 0.482 nan 8.380 nan 0.000 0.476 56 S N -0.122 115.357 115.700 -0.367 0.000 2.515 56 S HA -0.052 4.418 4.470 0.001 0.000 0.231 56 S C 1.160 175.684 174.600 -0.126 0.000 0.987 56 S CA 0.643 58.760 58.200 -0.139 0.000 0.936 56 S CB -0.400 62.842 63.200 0.070 0.000 0.766 56 S HN 0.378 nan 8.310 nan 0.000 0.528 57 V N 2.306 122.122 119.914 -0.164 0.000 2.300 57 V HA -0.058 4.062 4.120 0.001 0.000 0.241 57 V C 2.313 178.329 176.094 -0.129 0.000 1.034 57 V CA 1.835 64.066 62.300 -0.113 0.000 1.021 57 V CB -0.599 31.163 31.823 -0.103 0.000 0.662 57 V HN 0.416 nan 8.190 nan 0.000 0.458 58 D N -0.243 120.045 120.400 -0.186 0.000 2.183 58 D HA -0.047 4.593 4.640 0.001 0.000 0.203 58 D C 0.924 177.128 176.300 -0.160 0.000 0.969 58 D CA 0.421 54.323 54.000 -0.163 0.000 0.842 58 D CB -0.180 40.513 40.800 -0.178 0.000 0.957 58 D HN 0.379 nan 8.370 nan 0.000 0.484 59 K N -0.040 120.211 120.400 -0.248 0.000 3.244 59 K HA -0.220 4.100 4.320 0.001 0.000 0.270 59 K C -0.023 176.575 176.600 -0.003 0.000 1.016 59 K CA 0.282 56.505 56.287 -0.106 0.000 0.754 59 K CB -1.050 31.462 32.500 0.020 0.000 1.326 59 K HN 0.111 nan 8.250 nan 0.000 0.465 60 R N 1.359 121.818 120.500 -0.068 0.000 2.514 60 R HA 0.364 4.704 4.340 0.001 0.000 0.296 60 R C -1.554 174.861 176.300 0.191 0.000 1.012 60 R CA -0.953 55.178 56.100 0.051 0.000 0.897 60 R CB 0.949 31.231 30.300 -0.029 0.000 1.184 60 R HN 0.113 nan 8.270 nan 0.000 0.440 61 L N 3.158 124.562 121.223 0.302 0.000 2.264 61 L HA 0.504 4.845 4.340 0.001 0.000 0.289 61 L C -1.157 175.842 176.870 0.214 0.000 1.044 61 L CA 0.451 55.486 54.840 0.326 0.000 0.807 61 L CB 1.609 43.868 42.059 0.334 0.000 1.192 61 L HN 0.583 nan 8.230 nan 0.000 0.425 62 S N 3.371 119.163 115.700 0.153 0.000 2.568 62 S HA 0.974 5.444 4.470 0.001 0.000 0.293 62 S C -0.903 173.765 174.600 0.114 0.000 1.089 62 S CA -0.400 57.869 58.200 0.115 0.000 0.945 62 S CB 1.872 65.109 63.200 0.061 0.000 1.077 62 S HN 0.924 nan 8.310 nan 0.000 0.485 63 A N 1.548 124.426 122.820 0.097 0.000 2.486 63 A HA 0.819 5.140 4.320 0.001 0.000 0.300 63 A C -1.529 176.082 177.584 0.045 0.000 1.048 63 A CA -0.623 51.461 52.037 0.078 0.000 0.696 63 A CB 1.313 20.363 19.000 0.083 0.000 1.278 63 A HN 0.613 nan 8.150 nan 0.000 0.405 64 V N 1.628 121.565 119.914 0.039 0.000 2.588 64 V HA 0.607 4.727 4.120 0.001 0.000 0.304 64 V C -0.646 175.435 176.094 -0.021 0.000 1.042 64 V CA -0.576 61.746 62.300 0.037 0.000 0.877 64 V CB 1.648 33.526 31.823 0.091 0.000 0.996 64 V HN 0.740 nan 8.190 nan 0.000 0.425 65 V N 3.800 123.675 119.914 -0.066 0.000 2.540 65 V HA 0.852 4.973 4.120 0.001 0.000 0.302 65 V C -0.042 176.036 176.094 -0.027 0.000 1.035 65 V CA -0.260 61.953 62.300 -0.144 0.000 0.873 65 V CB 1.897 33.496 31.823 -0.372 0.000 0.992 65 V HN 1.063 nan 8.190 nan 0.000 0.428 66 S N 3.655 119.310 115.700 -0.076 0.000 2.651 66 S HA 0.862 5.333 4.470 0.001 0.000 0.279 66 S C -1.637 172.865 174.600 -0.163 0.000 1.148 66 S CA -0.801 57.395 58.200 -0.006 0.000 0.837 66 S CB 1.964 65.189 63.200 0.043 0.000 1.138 66 S HN 0.419 nan 8.310 nan 0.000 0.478 67 Y N -0.019 120.333 120.300 0.086 0.000 2.512 67 Y HA 0.608 5.159 4.550 0.001 0.000 0.348 67 Y C -2.621 173.295 175.900 0.027 0.000 0.990 67 Y CA -2.142 55.982 58.100 0.040 0.000 1.033 67 Y CB 1.618 40.111 38.460 0.056 0.000 1.259 67 Y HN 0.494 nan 8.280 nan 0.000 0.461 68 P HA 0.066 nan 4.420 nan 0.000 0.266 68 P C -0.538 176.820 177.300 0.097 0.000 1.195 68 P CA 0.633 63.794 63.100 0.101 0.000 0.768 68 P CB 0.246 31.991 31.700 0.074 0.000 0.838 69 N N -1.338 117.403 118.700 0.069 0.000 2.828 69 N HA -0.188 4.553 4.740 0.001 0.000 0.248 69 N C -0.210 175.336 175.510 0.059 0.000 1.044 69 N CA 0.579 53.661 53.050 0.052 0.000 0.851 69 N CB -1.210 37.298 38.487 0.036 0.000 1.136 69 N HN 0.575 nan 8.380 nan 0.000 0.572 70 A N -0.104 122.770 122.820 0.090 0.000 2.430 70 A HA 0.586 4.907 4.320 0.001 0.000 0.300 70 A C -0.844 176.803 177.584 0.106 0.000 1.124 70 A CA -0.630 51.467 52.037 0.100 0.000 0.766 70 A CB 1.286 20.377 19.000 0.152 0.000 1.328 70 A HN 0.073 nan 8.150 nan 0.000 0.424 71 D N 1.417 121.874 120.400 0.096 0.000 2.372 71 D HA 0.382 5.023 4.640 0.001 0.000 0.243 71 D C 0.739 177.115 176.300 0.127 0.000 1.121 71 D CA 0.621 54.675 54.000 0.090 0.000 0.898 71 D CB 1.340 42.182 40.800 0.070 0.000 1.202 71 D HN 0.602 nan 8.370 nan 0.000 0.428 72 S N -0.086 115.680 115.700 0.110 0.000 2.713 72 S HA 0.754 5.224 4.470 0.001 0.000 0.283 72 S C -0.396 174.281 174.600 0.128 0.000 1.161 72 S CA -0.859 57.416 58.200 0.125 0.000 0.999 72 S CB 1.784 65.038 63.200 0.089 0.000 1.039 72 S HN 0.492 nan 8.310 nan 0.000 0.548 73 A N 0.425 123.325 122.820 0.133 0.000 2.355 73 A HA 0.823 5.144 4.320 0.001 0.000 0.324 73 A C -0.132 177.494 177.584 0.069 0.000 1.117 73 A CA -0.720 51.393 52.037 0.125 0.000 0.785 73 A CB 1.603 20.716 19.000 0.188 0.000 1.254 73 A HN 1.043 nan 8.150 nan 0.000 0.453 74 T N 0.025 114.621 114.554 0.070 0.000 2.916 74 T HA 0.592 4.943 4.350 0.001 0.000 0.305 74 T C -1.802 172.941 174.700 0.071 0.000 1.119 74 T CA -0.339 61.795 62.100 0.057 0.000 1.008 74 T CB 1.339 70.238 68.868 0.052 0.000 1.129 74 T HN 1.643 nan 8.240 nan 0.000 0.480 75 V N 2.972 122.932 119.914 0.077 0.000 2.971 75 V HA 0.886 5.007 4.120 0.001 0.000 0.309 75 V C -1.087 175.078 176.094 0.117 0.000 1.130 75 V CA -0.226 62.134 62.300 0.100 0.000 0.964 75 V CB 2.522 34.407 31.823 0.105 0.000 1.029 75 V HN 1.047 nan 8.190 nan 0.000 0.427 76 S N 4.181 119.966 115.700 0.142 0.000 2.546 76 S HA 0.792 5.262 4.470 0.001 0.000 0.274 76 S C -2.049 172.705 174.600 0.257 0.000 1.121 76 S CA -0.419 57.878 58.200 0.162 0.000 0.887 76 S CB 1.850 65.114 63.200 0.106 0.000 1.094 76 S HN 0.852 nan 8.310 nan 0.000 0.474 77 Y N 1.344 121.698 120.300 0.090 0.000 2.479 77 Y HA 0.354 4.904 4.550 0.001 0.000 0.338 77 Y C -1.597 174.361 175.900 0.098 0.000 1.055 77 Y CA -1.045 57.107 58.100 0.087 0.000 1.023 77 Y CB 1.230 39.746 38.460 0.094 0.000 1.287 77 Y HN 0.548 nan 8.280 nan 0.000 0.447 78 D N 4.929 124.967 120.400 -0.605 0.000 2.325 78 D HA 0.383 5.023 4.640 0.001 0.000 0.251 78 D C -0.998 175.032 176.300 -0.450 0.000 1.196 78 D CA 0.557 54.326 54.000 -0.385 0.000 0.866 78 D CB 1.678 42.314 40.800 -0.274 0.000 1.101 78 D HN 0.363 nan 8.370 nan 0.000 0.476 79 V N 2.585 122.441 119.914 -0.097 0.000 2.924 79 V HA 0.144 4.265 4.120 0.001 0.000 0.300 79 V C -1.619 174.575 176.094 0.167 0.000 1.227 79 V CA -0.882 61.430 62.300 0.021 0.000 0.954 79 V CB 2.535 34.449 31.823 0.151 0.000 1.055 79 V HN 0.361 nan 8.190 nan 0.000 0.429 80 D N 5.560 126.036 120.400 0.127 0.000 2.411 80 D HA 0.281 4.922 4.640 0.001 0.000 0.225 80 D C 1.101 177.489 176.300 0.147 0.000 1.156 80 D CA -0.116 53.988 54.000 0.173 0.000 0.874 80 D CB 1.428 42.291 40.800 0.106 0.000 1.034 80 D HN 0.633 nan 8.370 nan 0.000 0.502 81 L N 2.668 123.987 121.223 0.162 0.000 2.275 81 L HA -0.118 4.222 4.340 0.001 0.000 0.215 81 L C 1.458 178.366 176.870 0.064 0.000 1.119 81 L CA 0.577 55.438 54.840 0.034 0.000 0.790 81 L CB -0.026 41.922 42.059 -0.185 0.000 0.919 81 L HN 0.317 nan 8.230 nan 0.000 0.443 82 D N 0.046 120.505 120.400 0.099 0.000 2.218 82 D HA -0.140 4.501 4.640 0.001 0.000 0.204 82 D C 1.581 177.850 176.300 -0.051 0.000 0.976 82 D CA 0.922 54.929 54.000 0.011 0.000 0.853 82 D CB -0.152 40.654 40.800 0.010 0.000 0.939 82 D HN 0.323 nan 8.370 nan 0.000 0.481 83 N N -0.161 118.538 118.700 -0.002 0.000 2.336 83 N HA 0.000 4.741 4.740 0.001 0.000 0.189 83 N C 1.388 176.902 175.510 0.007 0.000 1.113 83 N CA 0.128 53.172 53.050 -0.010 0.000 0.858 83 N CB 1.247 39.741 38.487 0.013 0.000 0.970 83 N HN 0.113 nan 8.380 nan 0.000 0.471 84 V N -0.216 119.711 119.914 0.021 0.000 3.090 84 V HA 0.259 4.380 4.120 0.001 0.000 0.237 84 V C 0.794 176.906 176.094 0.029 0.000 1.209 84 V CA 0.413 62.734 62.300 0.035 0.000 1.209 84 V CB 0.625 32.483 31.823 0.059 0.000 0.971 84 V HN -0.024 nan 8.190 nan 0.000 0.477 85 L N 1.131 122.369 121.223 0.026 0.000 2.332 85 L HA 0.516 4.856 4.340 0.001 0.000 0.269 85 L C -2.283 174.604 176.870 0.028 0.000 1.016 85 L CA -1.831 53.030 54.840 0.034 0.000 0.809 85 L CB 1.212 43.297 42.059 0.044 0.000 1.280 85 L HN 0.090 nan 8.230 nan 0.000 0.447 86 P HA 0.017 nan 4.420 nan 0.000 0.273 86 P C 0.076 177.441 177.300 0.108 0.000 1.250 86 P CA -0.374 62.769 63.100 0.072 0.000 0.793 86 P CB 0.565 32.329 31.700 0.107 0.000 1.011 87 E N -0.265 120.023 120.200 0.146 0.000 2.204 87 E HA -0.125 4.225 4.350 0.001 0.000 0.194 87 E C -0.504 176.168 176.600 0.120 0.000 0.989 87 E CA 0.688 57.200 56.400 0.188 0.000 0.824 87 E CB 0.001 29.883 29.700 0.305 0.000 0.756 87 E HN 0.397 nan 8.360 nan 0.000 0.477 88 W N 0.764 122.193 121.300 0.214 0.000 2.532 88 W HA 0.415 5.076 4.660 0.001 0.000 0.321 88 W C -0.576 175.998 176.519 0.091 0.000 1.037 88 W CA -0.900 56.539 57.345 0.157 0.000 1.220 88 W CB 1.743 31.244 29.460 0.068 0.000 1.361 88 W HN -0.126 nan 8.180 nan 0.000 0.468 89 V N 0.421 120.518 119.914 0.304 0.000 3.156 89 V HA 0.700 4.821 4.120 0.001 0.000 0.310 89 V C -0.709 175.454 176.094 0.114 0.000 1.234 89 V CA -1.790 60.604 62.300 0.156 0.000 1.065 89 V CB 2.181 34.047 31.823 0.071 0.000 1.088 89 V HN 0.525 nan 8.190 nan 0.000 0.451 90 R N 0.073 120.583 120.500 0.017 0.000 2.740 90 R HA 0.836 5.176 4.340 0.001 0.000 0.282 90 R C -1.140 175.045 176.300 -0.191 0.000 0.969 90 R CA -0.596 55.484 56.100 -0.034 0.000 0.918 90 R CB 2.307 32.587 30.300 -0.033 0.000 1.175 90 R HN 0.971 nan 8.270 nan 0.000 0.464 91 V N -1.066 118.707 119.914 -0.234 0.000 2.769 91 V HA 1.015 5.135 4.120 0.001 0.000 0.312 91 V C 0.073 175.955 176.094 -0.353 0.000 1.058 91 V CA -0.425 61.606 62.300 -0.448 0.000 0.952 91 V CB 1.661 33.197 31.823 -0.478 0.000 1.019 91 V HN 0.925 nan 8.190 nan 0.000 0.445 92 G N 1.868 110.155 108.800 -0.855 0.000 2.554 92 G HA2 0.636 4.596 3.960 0.001 0.000 0.306 92 G HA3 0.636 4.596 3.960 0.001 0.000 0.306 92 G C -1.957 172.444 174.900 -0.831 0.000 1.320 92 G CA -1.006 43.703 45.100 -0.652 0.000 0.800 92 G HN 0.863 nan 8.290 nan 0.000 0.481 93 L N 0.450 121.340 121.223 -0.555 0.000 2.362 93 L HA 0.786 5.126 4.340 0.001 0.000 0.271 93 L C 0.002 176.835 176.870 -0.062 0.000 1.002 93 L CA -0.819 53.765 54.840 -0.427 0.000 0.818 93 L CB 2.209 43.809 42.059 -0.765 0.000 1.298 93 L HN 0.571 nan 8.230 nan 0.000 0.420 94 S N 1.359 117.029 115.700 -0.049 0.000 2.595 94 S HA 0.964 5.435 4.470 0.001 0.000 0.281 94 S C -1.335 173.187 174.600 -0.129 0.000 1.117 94 S CA -0.183 57.958 58.200 -0.098 0.000 0.873 94 S CB 2.046 65.102 63.200 -0.239 0.000 1.108 94 S HN 0.807 nan 8.310 nan 0.000 0.477 95 A N 1.561 124.311 122.820 -0.117 0.000 2.612 95 A HA 0.889 5.210 4.320 0.001 0.000 0.293 95 A C -0.773 176.771 177.584 -0.068 0.000 1.075 95 A CA -0.323 51.665 52.037 -0.080 0.000 0.680 95 A CB 1.236 20.198 19.000 -0.063 0.000 1.279 95 A HN 1.660 nan 8.150 nan 0.000 0.411 96 S N -0.650 115.027 115.700 -0.038 0.000 2.625 96 S HA 0.931 5.401 4.470 0.001 0.000 0.271 96 S C -0.470 174.127 174.600 -0.006 0.000 1.161 96 S CA 0.084 58.265 58.200 -0.032 0.000 0.820 96 S CB 1.498 64.674 63.200 -0.041 0.000 1.137 96 S HN 2.181 nan 8.310 nan 0.000 0.470 97 T N -2.210 112.339 114.554 -0.008 0.000 2.883 97 T HA 0.920 5.270 4.350 0.001 0.000 0.296 97 T C 0.313 175.005 174.700 -0.013 0.000 1.117 97 T CA -0.223 61.880 62.100 0.005 0.000 1.006 97 T CB 1.273 70.149 68.868 0.013 0.000 1.191 97 T HN 1.374 nan 8.240 nan 0.000 0.508 98 G N -0.161 108.629 108.800 -0.015 0.000 3.418 98 G HA2 0.440 4.400 3.960 0.001 0.000 0.179 98 G HA3 0.440 4.400 3.960 0.001 0.000 0.179 98 G C 0.482 175.349 174.900 -0.054 0.000 1.212 98 G CA -0.660 44.418 45.100 -0.037 0.000 0.935 98 G HN 0.685 nan 8.290 nan 0.000 0.716 99 L N -0.239 120.936 121.223 -0.080 0.000 2.156 99 L HA 0.198 4.538 4.340 0.001 0.000 0.208 99 L C 0.587 177.287 176.870 -0.283 0.000 1.095 99 L CA 0.752 55.479 54.840 -0.189 0.000 0.770 99 L CB -0.263 41.654 42.059 -0.237 0.000 0.914 99 L HN 0.224 nan 8.230 nan 0.000 0.439 100 Y N 0.455 120.688 120.300 -0.112 0.000 2.403 100 Y HA 0.371 4.922 4.550 0.001 0.000 0.323 100 Y C 0.421 176.309 175.900 -0.020 0.000 1.226 100 Y CA -0.725 57.348 58.100 -0.044 0.000 1.235 100 Y CB 1.049 39.486 38.460 -0.039 0.000 1.248 100 Y HN -0.052 nan 8.280 nan 0.000 0.489 101 K N 0.366 120.869 120.400 0.172 0.000 2.466 101 K HA 0.778 5.098 4.320 0.001 0.000 0.277 101 K C -1.688 174.978 176.600 0.111 0.000 1.039 101 K CA -1.009 55.340 56.287 0.103 0.000 0.904 101 K CB 3.196 35.725 32.500 0.048 0.000 1.506 101 K HN 0.773 nan 8.250 nan 0.000 0.441 102 E N -0.324 119.926 120.200 0.083 0.000 2.403 102 E HA 0.144 4.495 4.350 0.001 0.000 0.280 102 E C -1.442 175.201 176.600 0.071 0.000 1.101 102 E CA -0.964 55.487 56.400 0.086 0.000 0.856 102 E CB 1.227 30.992 29.700 0.108 0.000 1.303 102 E HN 0.731 nan 8.360 nan 0.000 0.441 103 T N -0.378 114.222 114.554 0.077 0.000 2.909 103 T HA 0.459 4.809 4.350 0.001 0.000 0.289 103 T C -0.221 174.532 174.700 0.089 0.000 1.005 103 T CA -0.655 61.486 62.100 0.068 0.000 1.084 103 T CB 0.376 69.285 68.868 0.068 0.000 0.975 103 T HN 0.469 nan 8.240 nan 0.000 0.509 104 N N 1.342 120.080 118.700 0.065 0.000 2.886 104 N HA 0.289 5.029 4.740 0.001 0.000 0.285 104 N C -1.032 174.513 175.510 0.058 0.000 1.706 104 N CA -0.511 52.582 53.050 0.072 0.000 0.904 104 N CB 1.051 39.551 38.487 0.023 0.000 1.224 104 N HN 0.633 nan 8.380 nan 0.000 0.488 105 T N 1.120 115.734 114.554 0.100 0.000 2.817 105 T HA 0.353 4.704 4.350 0.001 0.000 0.293 105 T C 0.222 174.994 174.700 0.120 0.000 0.964 105 T CA -0.226 61.919 62.100 0.076 0.000 1.085 105 T CB 1.057 69.981 68.868 0.092 0.000 0.921 105 T HN 0.081 nan 8.240 nan 0.000 0.502 106 I N 4.361 124.950 120.570 0.032 0.000 2.362 106 I HA 0.231 4.402 4.170 0.001 0.000 0.289 106 I C 0.289 176.507 176.117 0.168 0.000 0.994 106 I CA -0.642 60.715 61.300 0.096 0.000 1.158 106 I CB 1.421 39.372 38.000 -0.082 0.000 1.315 106 I HN 0.532 nan 8.210 nan 0.000 0.451 107 L N 4.464 125.858 121.223 0.286 0.000 2.463 107 L HA 0.148 4.488 4.340 0.001 0.000 0.219 107 L C 0.816 177.974 176.870 0.480 0.000 1.088 107 L CA 0.590 55.628 54.840 0.330 0.000 0.849 107 L CB -0.333 41.852 42.059 0.210 0.000 1.012 107 L HN 0.768 nan 8.230 nan 0.000 0.468 108 S N -2.808 113.207 115.700 0.525 0.000 2.567 108 S HA 0.585 5.056 4.470 0.001 0.000 0.270 108 S C -2.091 172.934 174.600 0.708 0.000 1.152 108 S CA -0.760 57.766 58.200 0.544 0.000 0.835 108 S CB 1.835 65.227 63.200 0.320 0.000 1.115 108 S HN 0.097 nan 8.310 nan 0.000 0.459 109 W N 2.295 123.886 121.300 0.485 0.000 3.615 109 W HA 0.679 5.340 4.660 0.001 0.000 0.319 109 W C -1.460 175.286 176.519 0.378 0.000 1.172 109 W CA -0.289 57.358 57.345 0.504 0.000 1.240 109 W CB 1.455 31.308 29.460 0.655 0.000 1.313 109 W HN 1.298 nan 8.180 nan 0.000 0.487 110 S N 4.594 120.450 115.700 0.259 0.000 2.570 110 S HA 0.890 5.360 4.470 0.001 0.000 0.286 110 S C -1.615 172.775 174.600 -0.349 0.000 1.099 110 S CA -0.654 57.423 58.200 -0.204 0.000 0.913 110 S CB 2.706 65.862 63.200 -0.072 0.000 1.085 110 S HN 0.685 nan 8.310 nan 0.000 0.480 111 F N 0.679 119.989 119.950 -1.067 0.000 2.596 111 F HA 0.675 5.202 4.527 0.001 0.000 0.311 111 F C -1.265 174.170 175.800 -0.608 0.000 1.116 111 F CA 0.012 57.477 58.000 -0.891 0.000 0.957 111 F CB 2.133 40.289 39.000 -1.406 0.000 1.250 111 F HN 0.753 nan 8.300 nan 0.000 0.444 112 T N 3.581 117.571 114.554 -0.940 0.000 2.881 112 T HA 0.545 4.895 4.350 0.001 0.000 0.290 112 T C -1.389 172.870 174.700 -0.735 0.000 1.000 112 T CA -0.770 61.004 62.100 -0.544 0.000 0.978 112 T CB 1.647 70.389 68.868 -0.211 0.000 0.997 112 T HN 0.577 nan 8.240 nan 0.000 0.443 113 S N 2.273 117.747 115.700 -0.376 0.000 2.538 113 S HA 0.723 5.193 4.470 0.001 0.000 0.288 113 S C -1.377 173.214 174.600 -0.016 0.000 1.108 113 S CA -0.785 57.334 58.200 -0.135 0.000 0.971 113 S CB 0.701 63.962 63.200 0.102 0.000 1.041 113 S HN 0.600 nan 8.310 nan 0.000 0.483 114 K N 2.995 123.399 120.400 0.007 0.000 2.464 114 K HA 0.582 4.903 4.320 0.001 0.000 0.253 114 K C -1.532 175.062 176.600 -0.009 0.000 0.933 114 K CA -0.589 55.694 56.287 -0.007 0.000 0.801 114 K CB 2.034 34.514 32.500 -0.034 0.000 1.271 114 K HN 0.495 nan 8.250 nan 0.000 0.430 115 L N 3.110 124.315 121.223 -0.030 0.000 2.372 115 L HA 0.417 4.758 4.340 0.001 0.000 0.273 115 L C -0.942 175.886 176.870 -0.069 0.000 0.989 115 L CA -0.712 54.083 54.840 -0.074 0.000 0.841 115 L CB 1.570 43.550 42.059 -0.132 0.000 1.225 115 L HN 0.407 nan 8.230 nan 0.000 0.414 116 K N 2.193 122.549 120.400 -0.072 0.000 2.263 116 K HA 0.443 4.763 4.320 0.001 0.000 0.272 116 K C -0.317 176.238 176.600 -0.076 0.000 1.033 116 K CA -0.303 55.949 56.287 -0.058 0.000 0.884 116 K CB 1.845 34.317 32.500 -0.047 0.000 1.107 116 K HN 0.414 nan 8.250 nan 0.000 0.460 117 S N 1.008 116.668 115.700 -0.067 0.000 2.645 117 S HA 0.022 4.493 4.470 0.001 0.000 0.266 117 S C 1.193 175.756 174.600 -0.062 0.000 1.258 117 S CA -0.774 57.379 58.200 -0.078 0.000 0.990 117 S CB 0.604 63.765 63.200 -0.065 0.000 0.967 117 S HN 0.826 nan 8.310 nan 0.000 0.556 118 N N -0.229 118.431 118.700 -0.067 0.000 2.515 118 N HA -0.028 4.713 4.740 0.001 0.000 0.185 118 N C -0.120 175.359 175.510 -0.052 0.000 1.109 118 N CA -0.035 52.981 53.050 -0.056 0.000 0.903 118 N CB 0.063 38.518 38.487 -0.054 0.000 0.969 118 N HN 0.215 nan 8.380 nan 0.000 0.450 119 S N 0.444 116.115 115.700 -0.049 0.000 2.576 119 S HA -0.003 4.467 4.470 0.001 0.000 0.276 119 S C 0.258 174.820 174.600 -0.064 0.000 1.339 119 S CA -0.614 57.556 58.200 -0.050 0.000 1.039 119 S CB 1.421 64.601 63.200 -0.034 0.000 0.902 119 S HN 0.251 nan 8.310 nan 0.000 0.516 120 T N 1.736 116.221 114.554 -0.115 0.000 2.829 120 T HA 0.046 4.397 4.350 0.001 0.000 0.293 120 T C 0.505 175.090 174.700 -0.191 0.000 0.970 120 T CA 0.621 62.582 62.100 -0.232 0.000 1.168 120 T CB -0.846 67.798 68.868 -0.374 0.000 0.911 120 T HN 0.859 nan 8.240 nan 0.000 0.535 121 H N 0.427 119.484 119.070 -0.022 0.000 3.237 121 H HA -0.141 4.416 4.556 0.001 0.000 0.231 121 H C 0.035 175.350 175.328 -0.020 0.000 1.148 121 H CA 0.568 56.603 56.048 -0.021 0.000 1.155 121 H CB -0.996 28.756 29.762 -0.016 0.000 1.210 121 H HN 0.551 nan 8.280 nan 0.000 0.317 122 E N 1.931 122.177 120.200 0.077 0.000 1.865 122 E HA 0.192 4.543 4.350 0.001 0.000 0.269 122 E C -0.622 175.987 176.600 0.016 0.000 1.177 122 E CA 0.093 56.514 56.400 0.036 0.000 0.932 122 E CB 0.568 30.271 29.700 0.005 0.000 1.066 122 E HN 0.199 nan 8.360 nan 0.000 0.405 123 T N 3.862 118.428 114.554 0.020 0.000 2.824 123 T HA 0.446 4.796 4.350 0.001 0.000 0.282 123 T C -0.637 174.071 174.700 0.013 0.000 0.993 123 T CA -0.961 61.141 62.100 0.004 0.000 0.967 123 T CB 0.826 69.692 68.868 -0.003 0.000 0.960 123 T HN 0.214 nan 8.240 nan 0.000 0.441 124 N N 1.664 120.371 118.700 0.012 0.000 2.399 124 N HA 0.787 5.527 4.740 0.001 0.000 0.295 124 N C -0.885 174.649 175.510 0.039 0.000 1.048 124 N CA -0.473 52.602 53.050 0.040 0.000 0.886 124 N CB 1.739 40.261 38.487 0.058 0.000 1.185 124 N HN 0.855 nan 8.380 nan 0.000 0.487 125 A N 1.108 123.964 122.820 0.060 0.000 2.556 125 A HA 0.795 5.115 4.320 0.001 0.000 0.294 125 A C -1.802 175.841 177.584 0.099 0.000 1.091 125 A CA -0.525 51.545 52.037 0.055 0.000 0.704 125 A CB 1.254 20.265 19.000 0.019 0.000 1.300 125 A HN 0.540 nan 8.150 nan 0.000 0.406 126 L N 0.989 122.277 121.223 0.109 0.000 2.464 126 L HA 0.824 5.164 4.340 0.001 0.000 0.266 126 L C -1.242 175.695 176.870 0.112 0.000 0.965 126 L CA -0.061 54.876 54.840 0.161 0.000 0.833 126 L CB 2.106 44.320 42.059 0.259 0.000 1.296 126 L HN 0.990 nan 8.230 nan 0.000 0.405 127 H N 4.083 123.140 119.070 -0.023 0.000 2.856 127 H HA 0.728 5.285 4.556 0.001 0.000 0.355 127 H C -1.852 173.390 175.328 -0.144 0.000 1.079 127 H CA -0.598 55.356 56.048 -0.157 0.000 1.240 127 H CB 1.376 31.050 29.762 -0.146 0.000 1.701 127 H HN 0.536 nan 8.280 nan 0.000 0.527 128 F N 3.144 122.447 119.950 -1.078 0.000 2.599 128 F HA 0.634 5.162 4.527 0.001 0.000 0.311 128 F C -1.598 173.519 175.800 -1.138 0.000 1.076 128 F CA -1.366 55.996 58.000 -1.064 0.000 0.937 128 F CB 1.826 40.108 39.000 -1.198 0.000 1.282 128 F HN 0.600 nan 8.300 nan 0.000 0.460 129 M N 3.752 122.946 119.600 -0.676 0.000 2.277 129 M HA 0.608 5.089 4.480 0.001 0.000 0.282 129 M C -2.594 173.432 176.300 -0.457 0.000 1.074 129 M CA -0.292 54.746 55.300 -0.438 0.000 0.954 129 M CB 1.804 34.287 32.600 -0.196 0.000 1.672 129 M HN 0.693 nan 8.290 nan 0.000 0.471 130 F N 3.877 123.807 119.950 -0.034 0.000 2.449 130 F HA 0.472 4.999 4.527 0.001 0.000 0.342 130 F C 0.763 176.450 175.800 -0.188 0.000 1.127 130 F CA -0.547 57.315 58.000 -0.229 0.000 0.975 130 F CB 1.288 39.965 39.000 -0.538 0.000 1.146 130 F HN 0.624 nan 8.300 nan 0.000 0.444 131 N N 1.503 120.197 118.700 -0.010 0.000 2.181 131 N HA 0.034 4.774 4.740 0.001 0.000 0.207 131 N C -0.507 175.013 175.510 0.016 0.000 1.182 131 N CA 0.284 53.363 53.050 0.048 0.000 0.893 131 N CB 0.965 39.488 38.487 0.060 0.000 1.032 131 N HN 0.637 nan 8.380 nan 0.000 0.513 132 Q N 0.006 119.742 119.800 -0.107 0.000 2.268 132 Q HA 0.333 4.674 4.340 0.001 0.000 0.266 132 Q C -1.784 174.108 176.000 -0.181 0.000 1.006 132 Q CA -0.429 55.351 55.803 -0.038 0.000 0.824 132 Q CB 1.418 30.173 28.738 0.027 0.000 1.306 132 Q HN -0.116 nan 8.270 nan 0.000 0.424 133 F N 1.259 121.278 119.950 0.116 0.000 2.443 133 F HA 0.491 5.018 4.527 0.001 0.000 0.335 133 F C 0.589 176.419 175.800 0.050 0.000 1.104 133 F CA -0.483 57.555 58.000 0.063 0.000 1.013 133 F CB 1.957 40.961 39.000 0.005 0.000 1.136 133 F HN 0.436 nan 8.300 nan 0.000 0.470 134 S N 1.252 117.065 115.700 0.188 0.000 2.681 134 S HA 0.459 4.930 4.470 0.001 0.000 0.299 134 S C 0.785 175.443 174.600 0.097 0.000 1.113 134 S CA -0.900 57.371 58.200 0.119 0.000 1.013 134 S CB 1.899 65.149 63.200 0.083 0.000 1.076 134 S HN 0.557 nan 8.310 nan 0.000 0.534 135 K N 0.561 121.000 120.400 0.066 0.000 2.113 135 K HA -0.072 4.249 4.320 0.001 0.000 0.208 135 K C 0.253 176.872 176.600 0.032 0.000 1.047 135 K CA 1.865 58.178 56.287 0.044 0.000 0.928 135 K CB -0.251 32.268 32.500 0.032 0.000 0.716 135 K HN 0.791 nan 8.250 nan 0.000 0.446 136 D N -0.102 120.316 120.400 0.030 0.000 2.432 136 D HA 0.059 4.699 4.640 0.001 0.000 0.265 136 D C -1.302 175.008 176.300 0.017 0.000 1.160 136 D CA -0.494 53.515 54.000 0.014 0.000 0.911 136 D CB 0.668 41.471 40.800 0.004 0.000 1.052 136 D HN -0.201 nan 8.370 nan 0.000 0.508 137 Q N 2.982 122.796 119.800 0.024 0.000 2.566 137 Q HA 0.210 4.551 4.340 0.001 0.000 0.221 137 Q C 0.550 176.542 176.000 -0.014 0.000 1.195 137 Q CA -0.126 55.697 55.803 0.034 0.000 0.967 137 Q CB 0.630 29.405 28.738 0.062 0.000 1.337 137 Q HN 0.341 nan 8.270 nan 0.000 0.553 138 K N 1.310 121.679 120.400 -0.053 0.000 2.515 138 K HA -0.093 4.227 4.320 0.001 0.000 0.196 138 K C 0.128 176.571 176.600 -0.262 0.000 1.038 138 K CA 1.059 57.256 56.287 -0.150 0.000 0.967 138 K CB 0.383 32.785 32.500 -0.165 0.000 0.780 138 K HN 0.608 nan 8.250 nan 0.000 0.483 139 D N 0.325 120.635 120.400 -0.151 0.000 2.342 139 D HA 0.015 4.655 4.640 0.001 0.000 0.221 139 D C 0.277 176.504 176.300 -0.121 0.000 1.101 139 D CA 0.050 53.924 54.000 -0.209 0.000 0.837 139 D CB 0.034 40.800 40.800 -0.057 0.000 0.938 139 D HN 0.073 nan 8.370 nan 0.000 0.508 140 L N 0.364 121.572 121.223 -0.026 0.000 2.354 140 L HA 0.493 4.833 4.340 0.001 0.000 0.269 140 L C -0.283 176.626 176.870 0.064 0.000 1.005 140 L CA -1.119 53.741 54.840 0.033 0.000 0.819 140 L CB 2.662 44.738 42.059 0.027 0.000 1.311 140 L HN -0.239 nan 8.230 nan 0.000 0.423 141 I N 3.562 124.176 120.570 0.073 0.000 2.312 141 I HA 0.325 4.496 4.170 0.001 0.000 0.290 141 I C -0.535 175.600 176.117 0.030 0.000 1.008 141 I CA -0.268 61.067 61.300 0.058 0.000 1.226 141 I CB 1.246 39.264 38.000 0.030 0.000 1.371 141 I HN 0.308 nan 8.210 nan 0.000 0.468 142 L N 7.211 128.440 121.223 0.011 0.000 2.295 142 L HA 0.483 4.823 4.340 0.001 0.000 0.285 142 L C -0.322 176.539 176.870 -0.015 0.000 1.035 142 L CA -0.451 54.383 54.840 -0.011 0.000 0.806 142 L CB 1.237 43.282 42.059 -0.024 0.000 1.214 142 L HN 0.568 nan 8.230 nan 0.000 0.426 143 Q N 1.600 121.386 119.800 -0.024 0.000 2.394 143 Q HA 0.625 4.966 4.340 0.001 0.000 0.273 143 Q C 0.368 176.341 176.000 -0.045 0.000 1.089 143 Q CA -0.262 55.522 55.803 -0.032 0.000 0.812 143 Q CB 2.589 31.308 28.738 -0.032 0.000 1.353 143 Q HN 0.814 nan 8.270 nan 0.000 0.438 144 G N 2.095 110.868 108.800 -0.045 0.000 2.550 144 G HA2 -0.302 3.658 3.960 0.001 0.000 0.277 144 G HA3 -0.302 3.658 3.960 0.001 0.000 0.277 144 G C -0.141 174.732 174.900 -0.044 0.000 1.190 144 G CA 0.278 45.348 45.100 -0.049 0.000 0.971 144 G HN 0.739 nan 8.290 nan 0.000 0.559 145 D N 1.918 122.290 120.400 -0.047 0.000 2.328 145 D HA 0.442 5.082 4.640 0.001 0.000 0.226 145 D C 1.393 177.665 176.300 -0.047 0.000 1.066 145 D CA 0.905 54.880 54.000 -0.042 0.000 0.861 145 D CB -0.226 40.551 40.800 -0.038 0.000 0.912 145 D HN 0.871 nan 8.370 nan 0.000 0.521 146 A N 0.989 123.775 122.820 -0.057 0.000 2.477 146 A HA 0.434 4.754 4.320 0.001 0.000 0.246 146 A C 0.795 178.340 177.584 -0.065 0.000 1.078 146 A CA 0.068 52.062 52.037 -0.072 0.000 0.770 146 A CB 0.113 19.063 19.000 -0.085 0.000 1.011 146 A HN 0.167 nan 8.150 nan 0.000 0.494 147 T N -0.652 113.858 114.554 -0.074 0.000 2.896 147 T HA 0.794 5.145 4.350 0.001 0.000 0.297 147 T C -0.237 174.418 174.700 -0.075 0.000 1.108 147 T CA -0.075 61.991 62.100 -0.056 0.000 1.004 147 T CB 1.555 70.402 68.868 -0.034 0.000 1.159 147 T HN 1.183 nan 8.240 nan 0.000 0.499 148 T N -2.499 112.030 114.554 -0.042 0.000 2.926 148 T HA 0.765 5.115 4.350 0.001 0.000 0.289 148 T C 1.129 175.848 174.700 0.031 0.000 1.054 148 T CA -0.121 61.965 62.100 -0.024 0.000 1.015 148 T CB 1.159 70.043 68.868 0.028 0.000 1.167 148 T HN 2.092 nan 8.240 nan 0.000 0.526 149 G N 0.380 109.230 108.800 0.083 0.000 2.258 149 G HA2 -0.232 3.729 3.960 0.001 0.000 0.233 149 G HA3 -0.232 3.729 3.960 0.001 0.000 0.233 149 G C 0.310 175.251 174.900 0.069 0.000 1.006 149 G CA 0.033 45.184 45.100 0.085 0.000 0.620 149 G HN 1.099 nan 8.290 nan 0.000 0.511 150 T N 2.436 117.019 114.554 0.049 0.000 2.775 150 T HA 0.436 4.786 4.350 0.001 0.000 0.281 150 T C 0.642 175.378 174.700 0.060 0.000 0.908 150 T CA 0.868 62.994 62.100 0.043 0.000 1.123 150 T CB 0.332 69.215 68.868 0.025 0.000 0.879 150 T HN 0.412 nan 8.240 nan 0.000 0.547 151 D N 2.496 122.934 120.400 0.064 0.000 3.090 151 D HA -0.182 4.459 4.640 0.001 0.000 0.215 151 D C 1.167 177.529 176.300 0.103 0.000 1.140 151 D CA 1.424 55.468 54.000 0.073 0.000 0.937 151 D CB -1.258 39.582 40.800 0.067 0.000 1.108 151 D HN 1.086 nan 8.370 nan 0.000 0.420 152 G N -0.244 108.629 108.800 0.121 0.000 2.160 152 G HA2 -0.325 3.636 3.960 0.001 0.000 0.251 152 G HA3 -0.325 3.636 3.960 0.001 0.000 0.251 152 G C 0.176 175.244 174.900 0.279 0.000 1.008 152 G CA 0.614 45.819 45.100 0.175 0.000 0.724 152 G HN 0.433 nan 8.290 nan 0.000 0.514 153 N N -0.955 117.868 118.700 0.204 0.000 2.531 153 N HA 0.703 5.443 4.740 0.001 0.000 0.290 153 N C -0.609 174.869 175.510 -0.052 0.000 1.257 153 N CA -0.791 52.362 53.050 0.173 0.000 0.863 153 N CB 1.593 40.136 38.487 0.093 0.000 1.320 153 N HN 0.296 nan 8.380 nan 0.000 0.538 154 L N 1.028 122.039 121.223 -0.353 0.000 2.280 154 L HA 0.384 4.724 4.340 0.001 0.000 0.287 154 L C -0.587 176.130 176.870 -0.256 0.000 1.023 154 L CA -0.177 54.337 54.840 -0.543 0.000 0.819 154 L CB 0.560 41.926 42.059 -1.154 0.000 1.212 154 L HN 0.289 nan 8.230 nan 0.000 0.420 155 E N 6.081 126.184 120.200 -0.162 0.000 2.035 155 E HA 0.195 4.546 4.350 0.001 0.000 0.271 155 E C 0.753 177.292 176.600 -0.101 0.000 0.953 155 E CA -0.145 56.200 56.400 -0.092 0.000 0.777 155 E CB 1.534 31.204 29.700 -0.049 0.000 1.104 155 E HN 0.779 nan 8.360 nan 0.000 0.408 156 L N 1.384 122.546 121.223 -0.102 0.000 2.156 156 L HA -0.072 4.268 4.340 0.001 0.000 0.208 156 L C 1.252 178.080 176.870 -0.070 0.000 1.095 156 L CA 1.089 55.867 54.840 -0.103 0.000 0.770 156 L CB -0.123 41.865 42.059 -0.118 0.000 0.914 156 L HN 0.386 nan 8.230 nan 0.000 0.439 157 T N -3.351 111.176 114.554 -0.046 0.000 2.916 157 T HA 0.403 4.754 4.350 0.001 0.000 0.292 157 T C -0.232 174.454 174.700 -0.023 0.000 1.055 157 T CA -0.911 61.169 62.100 -0.033 0.000 1.009 157 T CB 2.243 71.098 68.868 -0.022 0.000 1.118 157 T HN -0.068 nan 8.240 nan 0.000 0.497 158 R N 0.585 121.073 120.500 -0.020 0.000 2.570 158 R HA 0.456 4.796 4.340 0.001 0.000 0.277 158 R C -1.021 175.276 176.300 -0.005 0.000 1.039 158 R CA -0.011 56.080 56.100 -0.015 0.000 1.065 158 R CB -0.029 30.262 30.300 -0.016 0.000 0.964 158 R HN 0.567 nan 8.270 nan 0.000 0.428 159 V N 4.040 123.952 119.914 -0.003 0.000 2.638 159 V HA 0.254 4.374 4.120 0.001 0.000 0.306 159 V C -0.173 175.924 176.094 0.004 0.000 1.052 159 V CA -0.885 61.418 62.300 0.005 0.000 0.885 159 V CB 1.844 33.673 31.823 0.010 0.000 0.999 159 V HN 1.005 nan 8.190 nan 0.000 0.424 160 S N 2.736 118.439 115.700 0.005 0.000 2.632 160 S HA 0.267 4.738 4.470 0.001 0.000 0.267 160 S C 1.349 175.953 174.600 0.007 0.000 1.276 160 S CA 0.035 58.237 58.200 0.004 0.000 0.998 160 S CB 1.309 64.510 63.200 0.002 0.000 0.953 160 S HN 0.691 nan 8.310 nan 0.000 0.547 161 S N 2.195 117.899 115.700 0.006 0.000 2.381 161 S HA -0.282 4.189 4.470 0.001 0.000 0.230 161 S C 1.705 176.311 174.600 0.011 0.000 1.052 161 S CA 2.006 60.211 58.200 0.008 0.000 1.068 161 S CB -1.216 61.988 63.200 0.007 0.000 0.918 161 S HN 0.927 nan 8.310 nan 0.000 0.448 162 N N 1.196 119.902 118.700 0.010 0.000 2.585 162 N HA 0.042 4.782 4.740 0.001 0.000 0.188 162 N C 1.186 176.704 175.510 0.014 0.000 1.102 162 N CA 0.532 53.588 53.050 0.011 0.000 0.920 162 N CB -0.281 38.212 38.487 0.009 0.000 0.963 162 N HN 0.566 nan 8.380 nan 0.000 0.447 163 G N -0.017 108.792 108.800 0.015 0.000 2.141 163 G HA2 -0.261 3.700 3.960 0.001 0.000 0.231 163 G HA3 -0.261 3.700 3.960 0.001 0.000 0.231 163 G C -0.172 174.740 174.900 0.020 0.000 0.984 163 G CA -0.016 45.096 45.100 0.019 0.000 0.660 163 G HN 0.381 nan 8.290 nan 0.000 0.525 164 S N 2.579 118.289 115.700 0.017 0.000 2.537 164 S HA 0.597 5.067 4.470 0.001 0.000 0.275 164 S C -1.864 172.746 174.600 0.017 0.000 1.272 164 S CA -0.796 57.414 58.200 0.018 0.000 1.050 164 S CB 1.983 65.191 63.200 0.013 0.000 0.961 164 S HN 0.351 nan 8.310 nan 0.000 0.496 165 P HA 0.217 nan 4.420 nan 0.000 0.279 165 P C -1.078 176.230 177.300 0.014 0.000 1.239 165 P CA -0.602 62.511 63.100 0.022 0.000 0.789 165 P CB 0.587 32.308 31.700 0.035 0.000 0.933 166 Q N 1.018 120.822 119.800 0.006 0.000 2.226 166 Q HA 0.548 4.888 4.340 0.001 0.000 0.256 166 Q C 0.758 176.755 176.000 -0.006 0.000 0.962 166 Q CA -0.508 55.294 55.803 -0.003 0.000 0.887 166 Q CB 1.459 30.192 28.738 -0.008 0.000 1.282 166 Q HN 0.559 nan 8.270 nan 0.000 0.449 167 G N -0.053 108.737 108.800 -0.016 0.000 2.588 167 G HA2 0.309 4.269 3.960 0.001 0.000 0.281 167 G HA3 0.309 4.269 3.960 0.001 0.000 0.281 167 G C -0.449 174.435 174.900 -0.026 0.000 1.236 167 G CA -0.479 44.607 45.100 -0.023 0.000 0.969 167 G HN 0.655 nan 8.290 nan 0.000 0.504 168 S N -1.490 114.191 115.700 -0.031 0.000 3.378 168 S HA -0.153 4.317 4.470 0.001 0.000 0.365 168 S C 0.354 174.936 174.600 -0.030 0.000 0.951 168 S CA 0.942 59.123 58.200 -0.032 0.000 1.274 168 S CB -1.424 61.755 63.200 -0.035 0.000 0.915 168 S HN 1.132 nan 8.310 nan 0.000 0.513 169 S N -0.257 115.427 115.700 -0.027 0.000 2.566 169 S HA 0.843 5.314 4.470 0.001 0.000 0.298 169 S C -0.627 173.950 174.600 -0.038 0.000 1.083 169 S CA -0.307 57.875 58.200 -0.030 0.000 0.978 169 S CB 2.190 65.375 63.200 -0.024 0.000 1.073 169 S HN 0.931 nan 8.310 nan 0.000 0.491 170 V N 2.578 122.464 119.914 -0.047 0.000 2.851 170 V HA 0.906 5.027 4.120 0.001 0.000 0.307 170 V C -0.262 175.791 176.094 -0.069 0.000 1.129 170 V CA 0.425 62.687 62.300 -0.063 0.000 0.932 170 V CB 1.545 33.325 31.823 -0.072 0.000 1.024 170 V HN 1.223 nan 8.190 nan 0.000 0.426 171 G N 5.622 114.373 108.800 -0.081 0.000 2.718 171 G HA2 0.779 4.740 3.960 0.001 0.000 0.295 171 G HA3 0.779 4.740 3.960 0.001 0.000 0.295 171 G C -1.752 173.093 174.900 -0.092 0.000 1.421 171 G CA -0.902 44.150 45.100 -0.080 0.000 0.902 171 G HN 0.797 nan 8.290 nan 0.000 0.501 172 R N -0.378 120.078 120.500 -0.073 0.000 2.740 172 R HA 0.796 5.136 4.340 0.001 0.000 0.273 172 R C -1.122 175.162 176.300 -0.027 0.000 0.998 172 R CA -1.024 55.055 56.100 -0.036 0.000 0.900 172 R CB 2.620 32.924 30.300 0.006 0.000 1.223 172 R HN 0.819 nan 8.270 nan 0.000 0.466 173 A N 2.510 125.310 122.820 -0.033 0.000 2.359 173 A HA 0.668 4.989 4.320 0.001 0.000 0.303 173 A C -1.300 176.320 177.584 0.059 0.000 1.066 173 A CA -0.613 51.413 52.037 -0.018 0.000 0.730 173 A CB 0.907 19.857 19.000 -0.082 0.000 1.211 173 A HN 0.415 nan 8.150 nan 0.000 0.439 174 L N 1.829 123.122 121.223 0.117 0.000 2.362 174 L HA 0.555 4.895 4.340 0.001 0.000 0.271 174 L C -0.248 176.745 176.870 0.205 0.000 1.002 174 L CA -0.390 54.538 54.840 0.146 0.000 0.818 174 L CB 1.474 43.559 42.059 0.044 0.000 1.298 174 L HN 0.694 nan 8.230 nan 0.000 0.420 175 F N 1.130 121.108 119.950 0.046 0.000 2.538 175 F HA 0.024 4.551 4.527 0.001 0.000 0.371 175 F C 1.132 176.901 175.800 -0.051 0.000 1.087 175 F CA 0.117 58.014 58.000 -0.171 0.000 1.250 175 F CB 0.438 39.098 39.000 -0.566 0.000 1.110 175 F HN 0.519 nan 8.300 nan 0.000 0.570 176 Y N 4.744 124.541 120.300 -0.838 0.000 2.114 176 Y HA -0.056 4.494 4.550 0.001 0.000 0.282 176 Y C 1.174 176.823 175.900 -0.418 0.000 1.165 176 Y CA 1.512 59.274 58.100 -0.563 0.000 1.148 176 Y CB -0.540 37.563 38.460 -0.594 0.000 0.972 176 Y HN 0.572 nan 8.280 nan 0.000 0.504 177 A N 1.002 123.550 122.820 -0.453 0.000 2.363 177 A HA 0.407 4.728 4.320 0.001 0.000 0.270 177 A C -2.414 175.223 177.584 0.088 0.000 1.121 177 A CA -1.480 50.498 52.037 -0.099 0.000 0.800 177 A CB -0.305 18.773 19.000 0.130 0.000 1.052 177 A HN 0.191 nan 8.150 nan 0.000 0.493 178 P HA 0.259 nan 4.420 nan 0.000 0.269 178 P C -0.799 176.771 177.300 0.449 0.000 1.215 178 P CA -0.050 63.179 63.100 0.214 0.000 0.780 178 P CB 0.639 32.398 31.700 0.098 0.000 0.898 179 V N 2.386 122.572 119.914 0.453 0.000 2.495 179 V HA 0.215 4.336 4.120 0.001 0.000 0.298 179 V C -0.046 176.208 176.094 0.267 0.000 1.031 179 V CA -0.498 62.038 62.300 0.393 0.000 0.871 179 V CB 1.190 33.179 31.823 0.278 0.000 0.988 179 V HN 0.574 nan 8.190 nan 0.000 0.432 180 H N 4.836 123.805 119.070 -0.167 0.000 2.705 180 H HA 0.376 4.933 4.556 0.001 0.000 0.291 180 H C 0.778 175.952 175.328 -0.256 0.000 1.085 180 H CA -0.530 55.083 56.048 -0.725 0.000 1.357 180 H CB 1.107 30.225 29.762 -1.074 0.000 1.419 180 H HN 0.767 nan 8.280 nan 0.000 0.462 181 I N 1.678 122.200 120.570 -0.080 0.000 4.018 181 I HA 0.316 4.486 4.170 0.001 0.000 0.337 181 I C -0.391 175.751 176.117 0.042 0.000 1.327 181 I CA -0.353 60.969 61.300 0.036 0.000 1.100 181 I CB 0.367 38.460 38.000 0.156 0.000 1.025 181 I HN 0.341 nan 8.210 nan 0.000 0.396 182 W N 1.272 122.354 121.300 -0.364 0.000 3.296 182 W HA 0.628 5.288 4.660 0.000 0.000 0.314 182 W C -1.790 174.420 176.519 -0.516 0.000 1.238 182 W CA -0.384 56.789 57.345 -0.286 0.000 1.193 182 W CB 1.398 30.792 29.460 -0.110 0.000 1.383 182 W HN -0.149 nan 8.180 nan 0.000 0.545 183 E N 1.755 121.208 120.200 -1.245 0.000 2.335 183 E HA 0.157 4.507 4.350 0.001 0.000 0.280 183 E C 0.634 176.215 176.600 -1.697 0.000 0.918 183 E CA 0.327 56.020 56.400 -1.178 0.000 0.765 183 E CB 2.392 31.677 29.700 -0.691 0.000 1.218 183 E HN 0.541 nan 8.360 nan 0.000 0.425 184 S N 1.489 116.330 115.700 -1.431 0.000 2.400 184 S HA -0.179 4.292 4.470 0.001 0.000 0.232 184 S C 1.371 175.704 174.600 -0.445 0.000 1.025 184 S CA 1.772 59.457 58.200 -0.858 0.000 0.993 184 S CB -0.207 62.882 63.200 -0.185 0.000 0.808 184 S HN 0.386 nan 8.310 nan 0.000 0.478 185 S N 0.780 116.261 115.700 -0.366 0.000 2.572 185 S HA 0.661 5.131 4.470 0.001 0.000 0.228 185 S C 0.506 174.964 174.600 -0.236 0.000 0.963 185 S CA -0.200 57.868 58.200 -0.219 0.000 0.939 185 S CB -0.225 62.896 63.200 -0.133 0.000 0.804 185 S HN 0.741 nan 8.310 nan 0.000 0.480 186 A N 1.478 124.085 122.820 -0.354 0.000 2.477 186 A HA 0.535 4.855 4.320 0.001 0.000 0.246 186 A C 1.260 178.740 177.584 -0.173 0.000 1.078 186 A CA -0.096 51.777 52.037 -0.272 0.000 0.770 186 A CB 0.349 19.135 19.000 -0.357 0.000 1.011 186 A HN 1.051 nan 8.150 nan 0.000 0.494 187 V N 1.241 121.087 119.914 -0.115 0.000 3.125 187 V HA 0.384 4.504 4.120 0.001 0.000 0.249 187 V C 0.599 176.655 176.094 -0.064 0.000 1.113 187 V CA 0.983 63.238 62.300 -0.075 0.000 1.106 187 V CB -0.359 31.427 31.823 -0.060 0.000 0.768 187 V HN 1.061 nan 8.190 nan 0.000 0.468 188 V N 0.385 120.257 119.914 -0.071 0.000 2.777 188 V HA 0.885 5.006 4.120 0.001 0.000 0.306 188 V C -0.822 175.238 176.094 -0.056 0.000 1.112 188 V CA 0.105 62.368 62.300 -0.062 0.000 0.917 188 V CB 1.510 33.294 31.823 -0.065 0.000 1.018 188 V HN 0.827 nan 8.190 nan 0.000 0.426 189 A N 4.859 127.663 122.820 -0.026 0.000 2.343 189 A HA 1.018 5.338 4.320 0.001 0.000 0.316 189 A C -0.256 177.355 177.584 0.045 0.000 1.104 189 A CA 0.121 52.171 52.037 0.021 0.000 0.768 189 A CB 1.787 20.836 19.000 0.082 0.000 1.213 189 A HN 1.883 nan 8.150 nan 0.000 0.456 190 S N 0.609 116.344 115.700 0.058 0.000 2.596 190 S HA 0.918 5.388 4.470 0.001 0.000 0.270 190 S C -0.779 173.890 174.600 0.115 0.000 1.155 190 S CA -0.634 57.582 58.200 0.026 0.000 0.827 190 S CB 1.341 64.489 63.200 -0.088 0.000 1.130 190 S HN 1.813 nan 8.310 nan 0.000 0.467 191 F N -1.152 118.825 119.950 0.045 0.000 2.662 191 F HA 0.929 5.456 4.527 0.001 0.000 0.312 191 F C -1.222 174.514 175.800 -0.107 0.000 1.113 191 F CA -0.859 57.075 58.000 -0.110 0.000 0.951 191 F CB 1.267 40.255 39.000 -0.019 0.000 1.344 191 F HN 0.957 nan 8.300 nan 0.000 0.462 192 E N 1.554 121.775 120.200 0.035 0.000 2.335 192 E HA 0.793 5.144 4.350 0.001 0.000 0.280 192 E C -2.129 174.485 176.600 0.024 0.000 0.918 192 E CA -1.274 55.145 56.400 0.030 0.000 0.765 192 E CB 2.075 31.739 29.700 -0.060 0.000 1.218 192 E HN 1.217 nan 8.360 nan 0.000 0.425 193 A N 2.174 125.064 122.820 0.118 0.000 2.449 193 A HA 0.798 5.118 4.320 0.001 0.000 0.302 193 A C -0.882 176.776 177.584 0.124 0.000 1.048 193 A CA -0.638 51.465 52.037 0.109 0.000 0.708 193 A CB 2.277 21.182 19.000 -0.157 0.000 1.274 193 A HN 0.525 nan 8.150 nan 0.000 0.410 194 T N 1.811 116.501 114.554 0.228 0.000 2.912 194 T HA 0.737 5.087 4.350 0.001 0.000 0.299 194 T C -1.113 173.807 174.700 0.366 0.000 1.052 194 T CA -0.167 62.032 62.100 0.165 0.000 0.996 194 T CB 0.875 69.842 68.868 0.164 0.000 1.070 194 T HN 1.003 nan 8.240 nan 0.000 0.465 195 F N -0.660 119.347 119.950 0.096 0.000 2.631 195 F HA 0.814 5.341 4.527 0.001 0.000 0.308 195 F C -0.344 175.541 175.800 0.143 0.000 1.097 195 F CA -1.187 56.933 58.000 0.199 0.000 0.952 195 F CB 1.070 40.163 39.000 0.154 0.000 1.307 195 F HN 0.526 nan 8.300 nan 0.000 0.450 196 T N 0.459 115.196 114.554 0.305 0.000 2.829 196 T HA 0.826 5.176 4.350 0.001 0.000 0.280 196 T C -1.055 173.795 174.700 0.249 0.000 0.999 196 T CA -0.565 61.576 62.100 0.067 0.000 0.983 196 T CB 1.503 70.370 68.868 -0.002 0.000 0.968 196 T HN 0.933 nan 8.240 nan 0.000 0.446 197 F N 1.326 121.361 119.950 0.141 0.000 2.603 197 F HA 0.868 5.396 4.527 0.001 0.000 0.317 197 F C -1.735 174.164 175.800 0.164 0.000 1.066 197 F CA -1.945 56.166 58.000 0.184 0.000 0.941 197 F CB 1.492 40.643 39.000 0.252 0.000 1.291 197 F HN 0.582 nan 8.300 nan 0.000 0.472 198 L N 3.679 125.089 121.223 0.311 0.000 2.415 198 L HA 0.600 4.941 4.340 0.001 0.000 0.268 198 L C -1.531 175.521 176.870 0.302 0.000 0.984 198 L CA -1.068 53.911 54.840 0.233 0.000 0.853 198 L CB 1.036 43.180 42.059 0.142 0.000 1.215 198 L HN 0.711 nan 8.230 nan 0.000 0.419 199 I N 5.027 125.819 120.570 0.370 0.000 2.330 199 I HA 0.434 4.604 4.170 0.001 0.000 0.289 199 I C -0.169 176.059 176.117 0.185 0.000 1.001 199 I CA -0.372 61.103 61.300 0.292 0.000 1.193 199 I CB 1.204 39.413 38.000 0.348 0.000 1.345 199 I HN 0.537 nan 8.210 nan 0.000 0.461 200 K N 4.485 124.964 120.400 0.131 0.000 2.427 200 K HA 0.643 4.964 4.320 0.001 0.000 0.252 200 K C -1.347 175.296 176.600 0.073 0.000 0.931 200 K CA -0.429 55.910 56.287 0.086 0.000 0.793 200 K CB 2.133 34.676 32.500 0.072 0.000 1.211 200 K HN 0.535 nan 8.250 nan 0.000 0.426 201 S N 3.121 118.855 115.700 0.057 0.000 2.540 201 S HA 0.464 4.935 4.470 0.001 0.000 0.275 201 S C -2.174 172.452 174.600 0.042 0.000 1.123 201 S CA -1.429 56.806 58.200 0.059 0.000 0.907 201 S CB 1.425 64.672 63.200 0.079 0.000 1.081 201 S HN 0.574 nan 8.310 nan 0.000 0.476 202 P HA 0.119 nan 4.420 nan 0.000 0.229 202 P C -0.433 176.888 177.300 0.035 0.000 1.160 202 P CA 0.605 63.724 63.100 0.031 0.000 0.777 202 P CB -0.065 31.653 31.700 0.030 0.000 0.814 203 D N -0.729 119.705 120.400 0.057 0.000 2.277 203 D HA 0.149 4.790 4.640 0.001 0.000 0.250 203 D C 1.054 177.372 176.300 0.031 0.000 1.032 203 D CA -0.543 53.502 54.000 0.075 0.000 0.947 203 D CB 1.406 42.306 40.800 0.166 0.000 1.159 203 D HN -0.191 nan 8.370 nan 0.000 0.460 204 S N -0.433 115.255 115.700 -0.021 0.000 2.428 204 S HA -0.083 4.387 4.470 0.001 0.000 0.230 204 S C 0.470 174.842 174.600 -0.381 0.000 1.014 204 S CA 0.656 58.730 58.200 -0.210 0.000 0.957 204 S CB -0.062 62.935 63.200 -0.337 0.000 0.784 204 S HN 0.357 nan 8.310 nan 0.000 0.499 205 H N 1.139 120.275 119.070 0.110 0.000 2.418 205 H HA 0.318 4.874 4.556 0.001 0.000 0.238 205 H C -2.720 172.718 175.328 0.183 0.000 1.403 205 H CA -2.168 53.924 56.048 0.074 0.000 1.419 205 H CB 0.364 30.112 29.762 -0.025 0.000 1.463 205 H HN 0.311 nan 8.280 nan 0.000 0.515 206 P HA 0.351 nan 4.420 nan 0.000 0.272 206 P C -0.502 176.957 177.300 0.264 0.000 1.230 206 P CA -0.274 62.950 63.100 0.207 0.000 0.788 206 P CB 1.795 33.564 31.700 0.115 0.000 0.949 207 A N 1.183 124.134 122.820 0.219 0.000 2.604 207 A HA 0.426 4.747 4.320 0.001 0.000 0.295 207 A C -0.055 177.595 177.584 0.111 0.000 1.067 207 A CA -0.476 51.667 52.037 0.178 0.000 0.683 207 A CB 0.946 19.970 19.000 0.040 0.000 1.281 207 A HN 0.479 nan 8.150 nan 0.000 0.407 208 D N -0.017 120.431 120.400 0.081 0.000 2.455 208 D HA 0.405 5.046 4.640 0.001 0.000 0.228 208 D C 0.812 177.172 176.300 0.099 0.000 1.070 208 D CA 1.582 55.632 54.000 0.084 0.000 0.881 208 D CB 1.386 42.207 40.800 0.035 0.000 1.087 208 D HN 1.289 nan 8.370 nan 0.000 0.498 209 G N 0.500 109.349 108.800 0.081 0.000 2.369 209 G HA2 0.190 4.150 3.960 0.001 0.000 0.307 209 G HA3 0.190 4.150 3.960 0.001 0.000 0.307 209 G C -1.780 173.132 174.900 0.020 0.000 1.327 209 G CA -0.883 44.264 45.100 0.079 0.000 0.963 209 G HN 0.020 nan 8.290 nan 0.000 0.590 210 I N 0.287 120.846 120.570 -0.018 0.000 2.730 210 I HA 0.738 4.909 4.170 0.001 0.000 0.298 210 I C 0.269 176.348 176.117 -0.063 0.000 1.089 210 I CA -0.988 60.271 61.300 -0.068 0.000 1.041 210 I CB 2.203 40.142 38.000 -0.102 0.000 1.235 210 I HN 1.086 nan 8.210 nan 0.000 0.423 211 A N 4.493 127.271 122.820 -0.069 0.000 2.449 211 A HA 0.711 5.032 4.320 0.001 0.000 0.302 211 A C -1.478 176.114 177.584 0.014 0.000 1.048 211 A CA -0.416 51.626 52.037 0.009 0.000 0.708 211 A CB 1.468 20.474 19.000 0.010 0.000 1.274 211 A HN 0.561 nan 8.150 nan 0.000 0.410 212 F N 3.224 123.153 119.950 -0.034 0.000 2.404 212 F HA 0.731 5.258 4.527 0.001 0.000 0.345 212 F C -0.775 175.087 175.800 0.104 0.000 1.110 212 F CA -1.283 56.664 58.000 -0.088 0.000 1.130 212 F CB 0.581 39.629 39.000 0.079 0.000 1.129 212 F HN 0.572 nan 8.300 nan 0.000 0.500 213 F N 5.138 124.522 119.950 -0.943 0.000 2.629 213 F HA 0.827 5.354 4.527 0.001 0.000 0.316 213 F C -1.901 173.439 175.800 -0.768 0.000 1.081 213 F CA -1.843 55.745 58.000 -0.687 0.000 0.954 213 F CB 1.174 39.938 39.000 -0.392 0.000 1.337 213 F HN 0.269 nan 8.300 nan 0.000 0.474 214 I N 2.274 122.644 120.570 -0.333 0.000 2.498 214 I HA 0.638 4.808 4.170 0.001 0.000 0.290 214 I C -0.683 175.428 176.117 -0.011 0.000 1.032 214 I CA -0.587 60.532 61.300 -0.302 0.000 1.073 214 I CB 2.088 39.944 38.000 -0.240 0.000 1.251 214 I HN 0.918 nan 8.210 nan 0.000 0.426 215 S N 4.053 119.759 115.700 0.010 0.000 2.705 215 S HA 0.499 4.970 4.470 0.001 0.000 0.280 215 S C -0.939 173.695 174.600 0.056 0.000 1.174 215 S CA -1.109 57.143 58.200 0.086 0.000 0.823 215 S CB 1.553 64.873 63.200 0.201 0.000 1.162 215 S HN 0.655 nan 8.310 nan 0.000 0.487 216 N N 0.953 119.685 118.700 0.055 0.000 2.374 216 N HA 0.034 4.774 4.740 0.001 0.000 0.241 216 N C 1.710 177.247 175.510 0.045 0.000 1.262 216 N CA 0.157 53.239 53.050 0.053 0.000 0.880 216 N CB 0.106 38.615 38.487 0.038 0.000 1.105 216 N HN 0.906 nan 8.380 nan 0.000 0.438 217 I N -2.321 118.276 120.570 0.044 0.000 2.454 217 I HA -0.202 3.968 4.170 0.001 0.000 0.254 217 I C 0.582 176.688 176.117 -0.018 0.000 1.156 217 I CA 1.480 62.787 61.300 0.012 0.000 1.433 217 I CB -0.410 37.589 38.000 -0.002 0.000 1.082 217 I HN 0.404 nan 8.210 nan 0.000 0.432 218 D N 1.338 121.729 120.400 -0.015 0.000 2.395 218 D HA 0.055 4.695 4.640 0.001 0.000 0.226 218 D C 0.807 177.095 176.300 -0.019 0.000 1.146 218 D CA -0.137 53.846 54.000 -0.028 0.000 0.830 218 D CB -0.166 40.615 40.800 -0.031 0.000 0.958 218 D HN 0.291 nan 8.370 nan 0.000 0.501 219 S N 0.658 116.357 115.700 -0.001 0.000 2.558 219 S HA 0.269 4.740 4.470 0.001 0.000 0.288 219 S C 0.216 174.800 174.600 -0.026 0.000 1.318 219 S CA -0.199 57.996 58.200 -0.009 0.000 1.056 219 S CB 0.334 63.556 63.200 0.036 0.000 0.853 219 S HN 0.448 nan 8.310 nan 0.000 0.505 220 S N 3.983 119.646 115.700 -0.061 0.000 2.627 220 S HA 0.573 5.043 4.470 0.001 0.000 0.283 220 S C -0.536 173.995 174.600 -0.114 0.000 1.127 220 S CA -1.058 57.100 58.200 -0.071 0.000 0.863 220 S CB 0.551 63.719 63.200 -0.054 0.000 1.121 220 S HN 0.695 nan 8.310 nan 0.000 0.479 221 I N 2.634 123.134 120.570 -0.115 0.000 2.662 221 I HA 0.187 4.357 4.170 0.001 0.000 0.285 221 I C -2.054 173.993 176.117 -0.116 0.000 1.161 221 I CA -1.279 59.935 61.300 -0.144 0.000 1.415 221 I CB -0.025 37.901 38.000 -0.123 0.000 1.385 221 I HN 0.480 nan 8.210 nan 0.000 0.552 222 P HA 0.097 nan 4.420 nan 0.000 0.271 222 P C -0.618 176.641 177.300 -0.067 0.000 1.216 222 P CA -0.335 62.712 63.100 -0.088 0.000 0.776 222 P CB 0.465 32.113 31.700 -0.088 0.000 0.881 223 S N 1.441 117.112 115.700 -0.048 0.000 2.552 223 S HA 0.327 4.798 4.470 0.001 0.000 0.289 223 S C 1.418 175.998 174.600 -0.033 0.000 1.304 223 S CA 0.654 58.830 58.200 -0.039 0.000 1.063 223 S CB -0.445 62.737 63.200 -0.029 0.000 0.848 223 S HN 0.955 nan 8.310 nan 0.000 0.499 224 G N 1.867 110.647 108.800 -0.033 0.000 2.249 224 G HA2 -0.292 3.669 3.960 0.001 0.000 0.273 224 G HA3 -0.292 3.669 3.960 0.001 0.000 0.273 224 G C 0.433 175.317 174.900 -0.026 0.000 1.036 224 G CA 0.304 45.388 45.100 -0.027 0.000 0.824 224 G HN 1.176 nan 8.290 nan 0.000 0.504 225 S N -0.798 114.877 115.700 -0.041 0.000 2.583 225 S HA 0.422 4.892 4.470 0.001 0.000 0.239 225 S C 1.136 175.708 174.600 -0.047 0.000 0.966 225 S CA 0.692 58.866 58.200 -0.042 0.000 0.973 225 S CB 0.151 63.303 63.200 -0.079 0.000 0.794 225 S HN 1.283 nan 8.310 nan 0.000 0.463 226 T N -1.211 113.319 114.554 -0.041 0.000 2.698 226 T HA 0.613 4.964 4.350 0.001 0.000 0.295 226 T C 1.321 176.004 174.700 -0.028 0.000 1.007 226 T CA 0.022 62.099 62.100 -0.039 0.000 0.980 226 T CB -0.115 68.731 68.868 -0.036 0.000 1.036 226 T HN 1.201 nan 8.240 nan 0.000 0.526 227 G N 1.680 110.464 108.800 -0.028 0.000 2.574 227 G HA2 -0.387 3.574 3.960 0.001 0.000 0.286 227 G HA3 -0.387 3.574 3.960 0.001 0.000 0.286 227 G C 0.803 175.697 174.900 -0.010 0.000 1.212 227 G CA 0.849 45.933 45.100 -0.027 0.000 0.979 227 G HN 1.231 nan 8.290 nan 0.000 0.557 228 R N 0.655 121.152 120.500 -0.004 0.000 2.293 228 R HA 0.193 4.533 4.340 0.001 0.000 0.219 228 R C 2.116 178.451 176.300 0.059 0.000 1.091 228 R CA 1.798 57.917 56.100 0.031 0.000 1.004 228 R CB -0.367 29.953 30.300 0.033 0.000 0.865 228 R HN 0.484 nan 8.270 nan 0.000 0.469 229 L N 1.222 122.475 121.223 0.049 0.000 2.611 229 L HA 0.229 4.569 4.340 0.001 0.000 0.229 229 L C 0.526 177.438 176.870 0.070 0.000 1.137 229 L CA -0.136 54.766 54.840 0.103 0.000 0.901 229 L CB -0.105 42.009 42.059 0.092 0.000 1.098 229 L HN 0.188 nan 8.230 nan 0.000 0.456 230 L N 0.542 121.772 121.223 0.011 0.000 4.312 230 L HA -0.334 4.007 4.340 0.001 0.000 0.427 230 L C 1.268 178.047 176.870 -0.151 0.000 1.149 230 L CA 0.494 55.304 54.840 -0.049 0.000 0.978 230 L CB -2.255 39.793 42.059 -0.017 0.000 1.963 230 L HN 0.602 nan 8.230 nan 0.000 0.970 231 G N -1.223 107.481 108.800 -0.160 0.000 2.162 231 G HA2 -0.329 3.631 3.960 0.001 0.000 0.260 231 G HA3 -0.329 3.631 3.960 0.001 0.000 0.260 231 G C 0.644 175.311 174.900 -0.389 0.000 0.976 231 G CA 0.541 45.504 45.100 -0.227 0.000 0.655 231 G HN 0.420 nan 8.290 nan 0.000 0.533 232 L N -2.127 118.800 121.223 -0.494 0.000 2.467 232 L HA 0.457 4.797 4.340 0.001 0.000 0.213 232 L C 0.747 177.046 176.870 -0.951 0.000 1.053 232 L CA 0.273 54.580 54.840 -0.887 0.000 0.847 232 L CB 0.134 41.409 42.059 -1.307 0.000 1.075 232 L HN 0.138 nan 8.230 nan 0.000 0.479 233 F N -0.121 119.749 119.950 -0.134 0.000 2.522 233 F HA 0.407 4.934 4.527 0.001 0.000 0.324 233 F C -1.647 174.108 175.800 -0.076 0.000 1.077 233 F CA -2.215 55.729 58.000 -0.093 0.000 0.944 233 F CB 0.347 39.305 39.000 -0.070 0.000 1.175 233 F HN -0.289 nan 8.300 nan 0.000 0.468 234 P HA 0.033 nan 4.420 nan 0.000 0.227 234 P C -0.794 176.534 177.300 0.048 0.000 1.161 234 P CA 1.022 64.150 63.100 0.047 0.000 0.788 234 P CB 0.182 31.900 31.700 0.029 0.000 0.822 235 D N -2.349 118.093 120.400 0.069 0.000 2.692 235 D HA 0.422 5.063 4.640 0.001 0.000 0.303 235 D C -0.567 175.737 176.300 0.007 0.000 1.278 235 D CA -0.973 53.044 54.000 0.029 0.000 0.852 235 D CB -0.056 40.749 40.800 0.009 0.000 1.375 235 D HN -0.166 nan 8.370 nan 0.000 0.453 236 A N -0.096 122.711 122.820 -0.021 0.000 2.476 236 A HA 0.275 4.596 4.320 0.001 0.000 0.263 236 A C -0.004 177.530 177.584 -0.083 0.000 1.342 236 A CA -0.393 51.610 52.037 -0.057 0.000 0.926 236 A CB -1.453 17.526 19.000 -0.035 0.000 1.019 236 A HN 0.456 nan 8.150 nan 0.000 0.515 237 N N 0.000 118.651 118.700 -0.081 0.000 1.763 237 N HA 0.000 4.740 4.740 0.001 0.000 0.220 237 N CA 0.000 53.001 53.050 -0.082 0.000 0.885 237 N CB 0.000 38.456 38.487 -0.051 0.000 1.341 237 N HN 0.000 nan 8.380 nan 0.000 0.667