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 1p9u_1_E DATA FIRST_RESID 1 DATA SEQUENCE SGLRKMAQPS GLVEPCIVRV SYGNNVLNGL WLGDEVICPR HVIASDTTRV DATA SEQUENCE INYENEMSSV RLHNFSVSKN NVFLGVVSAR YKGVNLVLKV NQVNPNTPEH DATA SEQUENCE KFKSIKAGES FNILACYEGC PGSVYGVNMR SQGTIKGSFI AGTCGSVGYV DATA SEQUENCE LENGILYFVY MHHLELGNGS HVGSNFEGEM YGGYEDQPSM QLEGTNVMSS DATA SEQUENCE DNVVAFLYAA LINGERWFVT NTSMSLESYN TWAKTNSFTE LSSTDAFSML DATA SEQUENCE AAKTGQSVEK LLDSIVRLNK GFGGRTILSY GSLCDEFTPT EVIRQMYGV 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.582 174.600 -0.030 0.000 1.055 1 S CA 0.000 58.177 58.200 -0.038 0.000 1.107 1 S CB 0.000 63.161 63.200 -0.065 0.000 0.593 2 G N 1.250 110.025 108.800 -0.041 0.000 2.690 2 G HA2 0.052 4.012 3.960 0.000 0.000 0.686 2 G HA3 0.052 4.012 3.960 0.000 0.000 0.686 2 G C -1.143 173.725 174.900 -0.052 0.000 1.277 2 G CA -0.257 44.822 45.100 -0.035 0.000 0.799 2 G HN 1.232 nan 8.290 nan 0.000 0.613 3 L N 0.891 122.069 121.223 -0.075 0.000 2.275 3 L HA 0.883 5.223 4.340 0.000 0.000 0.288 3 L C 0.545 177.395 176.870 -0.033 0.000 1.046 3 L CA -0.505 54.256 54.840 -0.132 0.000 0.805 3 L CB 1.223 43.083 42.059 -0.331 0.000 1.193 3 L HN 0.729 nan 8.230 nan 0.000 0.426 4 R N 2.804 123.345 120.500 0.068 0.000 2.621 4 R HA 0.432 4.772 4.340 0.000 0.000 0.292 4 R C -1.061 175.443 176.300 0.340 0.000 0.969 4 R CA -1.109 55.094 56.100 0.172 0.000 0.887 4 R CB 1.715 32.071 30.300 0.093 0.000 1.180 4 R HN 0.449 nan 8.270 nan 0.000 0.450 5 K N 3.509 124.107 120.400 0.330 0.000 2.322 5 K HA 0.236 4.556 4.320 0.000 0.000 0.283 5 K C -0.672 175.964 176.600 0.060 0.000 1.042 5 K CA 0.559 56.931 56.287 0.141 0.000 0.958 5 K CB 0.619 33.044 32.500 -0.126 0.000 0.984 5 K HN 0.447 nan 8.250 nan 0.000 0.473 6 M N 2.364 121.984 119.600 0.034 0.000 2.777 6 M HA 0.644 5.124 4.480 0.000 0.000 0.307 6 M C -0.676 175.608 176.300 -0.026 0.000 1.228 6 M CA -1.299 54.013 55.300 0.021 0.000 0.871 6 M CB 2.314 34.942 32.600 0.047 0.000 1.721 6 M HN 0.654 nan 8.290 nan 0.000 0.487 7 A N 0.868 123.682 122.820 -0.011 0.000 2.413 7 A HA 0.664 4.984 4.320 0.000 0.000 0.307 7 A C -1.210 176.379 177.584 0.008 0.000 1.087 7 A CA -0.734 51.280 52.037 -0.039 0.000 0.750 7 A CB 1.418 20.402 19.000 -0.026 0.000 1.296 7 A HN 0.810 nan 8.150 nan 0.000 0.423 8 Q N 0.953 120.758 119.800 0.008 0.000 2.259 8 Q HA 0.371 4.711 4.340 0.000 0.000 0.246 8 Q C -2.286 173.813 176.000 0.164 0.000 0.920 8 Q CA -1.645 54.206 55.803 0.079 0.000 0.895 8 Q CB 0.410 29.202 28.738 0.091 0.000 1.220 8 Q HN 0.449 nan 8.270 nan 0.000 0.439 9 P HA -0.132 nan 4.420 nan 0.000 0.264 9 P C -0.092 177.296 177.300 0.147 0.000 1.173 9 P CA 0.579 63.746 63.100 0.112 0.000 0.761 9 P CB 0.529 32.267 31.700 0.063 0.000 0.794 10 S N 0.570 116.325 115.700 0.092 0.000 2.556 10 S HA 0.081 4.551 4.470 0.000 0.000 0.216 10 S C 2.084 176.629 174.600 -0.092 0.000 0.970 10 S CA 0.287 58.483 58.200 -0.007 0.000 0.912 10 S CB -0.695 62.545 63.200 0.066 0.000 0.790 10 S HN 0.523 nan 8.310 nan 0.000 0.504 11 G N 3.184 111.957 108.800 -0.045 0.000 2.606 11 G HA2 -0.250 3.710 3.960 0.000 0.000 0.221 11 G HA3 -0.250 3.710 3.960 0.000 0.000 0.221 11 G C 1.256 176.107 174.900 -0.081 0.000 1.152 11 G CA 1.383 46.454 45.100 -0.049 0.000 0.765 11 G HN 0.544 nan 8.290 nan 0.000 0.595 12 L N 0.013 121.162 121.223 -0.125 0.000 2.201 12 L HA -0.031 4.309 4.340 0.000 0.000 0.212 12 L C 2.853 179.639 176.870 -0.139 0.000 1.105 12 L CA 0.286 55.043 54.840 -0.138 0.000 0.775 12 L CB -0.187 41.767 42.059 -0.174 0.000 0.913 12 L HN 0.160 nan 8.230 nan 0.000 0.440 13 V N -0.913 118.879 119.914 -0.203 0.000 2.500 13 V HA -0.129 3.991 4.120 0.000 0.000 0.243 13 V C 2.179 178.246 176.094 -0.044 0.000 1.039 13 V CA 1.004 63.227 62.300 -0.127 0.000 1.053 13 V CB -0.366 31.267 31.823 -0.316 0.000 0.695 13 V HN 0.358 nan 8.190 nan 0.000 0.463 14 E N 0.661 120.833 120.200 -0.046 0.000 2.108 14 E HA -0.250 4.100 4.350 0.000 0.000 0.203 14 E C -0.461 176.150 176.600 0.018 0.000 1.022 14 E CA 2.162 58.563 56.400 0.002 0.000 0.823 14 E CB -1.179 28.523 29.700 0.004 0.000 0.744 14 E HN 0.543 nan 8.360 nan 0.000 0.456 15 P HA -0.073 nan 4.420 nan 0.000 0.230 15 P C 0.378 177.695 177.300 0.029 0.000 1.158 15 P CA 0.928 64.031 63.100 0.007 0.000 0.769 15 P CB 0.141 31.817 31.700 -0.040 0.000 0.807 16 C N -1.737 117.572 119.300 0.014 0.000 2.696 16 C HA 0.196 4.657 4.460 0.000 0.000 0.264 16 C C 1.016 176.072 174.990 0.111 0.000 1.288 16 C CA -0.452 58.583 59.018 0.029 0.000 1.717 16 C CB -0.878 26.812 27.740 -0.083 0.000 1.893 16 C HN 0.106 nan 8.230 nan 0.000 0.577 17 I N 3.032 123.659 120.570 0.094 0.000 2.471 17 I HA 0.317 4.487 4.170 0.000 0.000 0.286 17 I C 0.259 176.427 176.117 0.086 0.000 1.079 17 I CA 0.495 61.847 61.300 0.087 0.000 1.398 17 I CB 0.104 38.150 38.000 0.077 0.000 1.403 17 I HN 0.083 nan 8.210 nan 0.000 0.530 18 V N 4.523 124.466 119.914 0.048 0.000 3.078 18 V HA 0.630 4.750 4.120 0.000 0.000 0.311 18 V C -0.227 175.845 176.094 -0.037 0.000 1.138 18 V CA -1.276 61.012 62.300 -0.020 0.000 1.007 18 V CB 2.212 33.975 31.823 -0.099 0.000 1.045 18 V HN 0.808 nan 8.190 nan 0.000 0.432 19 R N 1.527 121.988 120.500 -0.065 0.000 2.265 19 R HA 0.740 5.080 4.340 0.000 0.000 0.314 19 R C -1.537 174.745 176.300 -0.030 0.000 1.053 19 R CA -0.291 55.780 56.100 -0.048 0.000 0.931 19 R CB 1.437 31.703 30.300 -0.056 0.000 1.024 19 R HN 0.758 nan 8.270 nan 0.000 0.457 20 V N 4.131 124.044 119.914 -0.003 0.000 2.531 20 V HA 0.406 4.527 4.120 0.000 0.000 0.301 20 V C -0.584 175.567 176.094 0.094 0.000 1.034 20 V CA -0.632 61.697 62.300 0.048 0.000 0.865 20 V CB 1.677 33.515 31.823 0.024 0.000 0.995 20 V HN 0.998 nan 8.190 nan 0.000 0.424 21 S N 3.866 119.662 115.700 0.160 0.000 2.595 21 S HA 0.866 5.336 4.470 0.000 0.000 0.281 21 S C -1.439 173.302 174.600 0.235 0.000 1.117 21 S CA -0.777 57.514 58.200 0.151 0.000 0.873 21 S CB 2.421 65.670 63.200 0.082 0.000 1.108 21 S HN 0.817 nan 8.310 nan 0.000 0.477 22 Y N 0.590 120.889 120.300 -0.001 0.000 2.287 22 Y HA 0.514 5.064 4.550 0.000 0.000 0.321 22 Y C 0.497 176.331 175.900 -0.109 0.000 1.173 22 Y CA 0.644 58.664 58.100 -0.133 0.000 1.124 22 Y CB 0.833 39.149 38.460 -0.239 0.000 1.201 22 Y HN 1.604 nan 8.280 nan 0.000 0.421 23 G N 4.507 113.054 108.800 -0.422 0.000 2.556 23 G HA2 -0.370 3.591 3.960 0.000 0.000 0.283 23 G HA3 -0.370 3.591 3.960 0.000 0.000 0.283 23 G C 0.502 175.341 174.900 -0.101 0.000 1.177 23 G CA 0.473 45.415 45.100 -0.262 0.000 0.978 23 G HN 0.666 nan 8.290 nan 0.000 0.554 24 N N 2.266 120.942 118.700 -0.041 0.000 2.398 24 N HA 0.033 4.773 4.740 0.000 0.000 0.188 24 N C 0.124 175.649 175.510 0.026 0.000 1.122 24 N CA 0.299 53.344 53.050 -0.008 0.000 0.866 24 N CB -0.127 38.359 38.487 -0.003 0.000 0.970 24 N HN 0.448 nan 8.380 nan 0.000 0.462 25 N N 0.958 119.690 118.700 0.055 0.000 2.434 25 N HA 0.221 4.961 4.740 0.000 0.000 0.272 25 N C -0.570 174.985 175.510 0.075 0.000 1.040 25 N CA -0.072 53.031 53.050 0.087 0.000 0.956 25 N CB 2.273 40.846 38.487 0.143 0.000 1.108 25 N HN -0.225 nan 8.380 nan 0.000 0.481 26 V N 3.447 123.390 119.914 0.048 0.000 2.525 26 V HA 0.540 4.660 4.120 0.000 0.000 0.299 26 V C -0.245 175.841 176.094 -0.012 0.000 1.034 26 V CA -0.789 61.518 62.300 0.012 0.000 0.863 26 V CB 1.179 32.983 31.823 -0.032 0.000 0.999 26 V HN 0.528 nan 8.190 nan 0.000 0.423 27 L N 2.517 123.732 121.223 -0.014 0.000 2.630 27 L HA 0.762 5.103 4.340 0.000 0.000 0.249 27 L C -0.660 176.190 176.870 -0.034 0.000 1.130 27 L CA -0.860 53.963 54.840 -0.028 0.000 0.987 27 L CB 1.278 43.326 42.059 -0.018 0.000 1.575 27 L HN 0.344 nan 8.230 nan 0.000 0.386 28 N N -0.503 118.183 118.700 -0.024 0.000 2.466 28 N HA 0.737 5.477 4.740 0.000 0.000 0.294 28 N C -0.698 174.800 175.510 -0.021 0.000 1.129 28 N CA -0.037 53.009 53.050 -0.006 0.000 0.931 28 N CB 2.026 40.539 38.487 0.042 0.000 1.193 28 N HN 0.996 nan 8.380 nan 0.000 0.500 29 G N -0.008 108.788 108.800 -0.007 0.000 2.574 29 G HA2 0.540 4.500 3.960 0.000 0.000 0.299 29 G HA3 0.540 4.500 3.960 0.000 0.000 0.299 29 G C -1.570 173.350 174.900 0.032 0.000 1.298 29 G CA -0.411 44.684 45.100 -0.008 0.000 0.952 29 G HN 0.357 nan 8.290 nan 0.000 0.477 30 L N 0.922 122.172 121.223 0.045 0.000 2.280 30 L HA 0.659 4.999 4.340 0.000 0.000 0.287 30 L C -1.269 175.638 176.870 0.060 0.000 1.023 30 L CA -1.015 53.829 54.840 0.007 0.000 0.819 30 L CB 1.146 43.152 42.059 -0.088 0.000 1.212 30 L HN 0.568 nan 8.230 nan 0.000 0.420 31 W N 8.055 129.268 121.300 -0.144 0.000 2.317 31 W HA 0.561 5.221 4.660 0.000 0.000 0.327 31 W C -1.766 174.666 176.519 -0.145 0.000 1.036 31 W CA -1.227 56.047 57.345 -0.118 0.000 1.419 31 W CB 0.426 29.837 29.460 -0.083 0.000 1.253 31 W HN 0.341 nan 8.180 nan 0.000 0.392 32 L N 7.652 128.840 121.223 -0.058 0.000 2.356 32 L HA 0.654 4.995 4.340 0.000 0.000 0.277 32 L C 1.145 177.946 176.870 -0.115 0.000 0.996 32 L CA -0.356 54.357 54.840 -0.212 0.000 0.822 32 L CB 1.410 43.337 42.059 -0.220 0.000 1.256 32 L HN 0.744 nan 8.230 nan 0.000 0.413 33 G N 2.996 111.678 108.800 -0.195 0.000 2.622 33 G HA2 -0.361 3.599 3.960 0.000 0.000 0.307 33 G HA3 -0.361 3.599 3.960 0.000 0.000 0.307 33 G C 0.338 175.232 174.900 -0.009 0.000 1.226 33 G CA 0.573 45.618 45.100 -0.090 0.000 0.997 33 G HN 0.923 nan 8.290 nan 0.000 0.551 34 D N 1.658 122.117 120.400 0.098 0.000 2.463 34 D HA 0.237 4.877 4.640 0.000 0.000 0.224 34 D C 0.372 176.789 176.300 0.195 0.000 1.174 34 D CA 0.423 54.541 54.000 0.196 0.000 0.829 34 D CB 0.101 40.972 40.800 0.119 0.000 0.993 34 D HN 0.700 nan 8.370 nan 0.000 0.497 35 E N -0.184 120.136 120.200 0.201 0.000 2.238 35 E HA 0.525 4.875 4.350 0.000 0.000 0.267 35 E C -1.034 175.679 176.600 0.189 0.000 0.887 35 E CA -1.130 55.352 56.400 0.137 0.000 0.769 35 E CB 3.149 32.896 29.700 0.077 0.000 1.187 35 E HN -0.128 nan 8.360 nan 0.000 0.416 36 V N 3.724 123.678 119.914 0.066 0.000 2.495 36 V HA 0.430 4.550 4.120 0.000 0.000 0.298 36 V C -0.374 175.712 176.094 -0.013 0.000 1.031 36 V CA -0.572 61.744 62.300 0.028 0.000 0.871 36 V CB 1.320 33.081 31.823 -0.103 0.000 0.988 36 V HN 0.551 nan 8.190 nan 0.000 0.432 37 I N 5.361 125.946 120.570 0.025 0.000 2.406 37 I HA 0.686 4.856 4.170 0.000 0.000 0.290 37 I C -0.130 175.983 176.117 -0.008 0.000 0.999 37 I CA -0.343 60.975 61.300 0.031 0.000 1.124 37 I CB 1.584 39.686 38.000 0.170 0.000 1.289 37 I HN 0.841 nan 8.210 nan 0.000 0.441 38 C N 4.190 123.438 119.300 -0.087 0.000 3.291 38 C HA 0.706 5.166 4.460 0.000 0.000 0.316 38 C C -3.005 171.825 174.990 -0.267 0.000 1.391 38 C CA -2.321 56.600 59.018 -0.162 0.000 1.394 38 C CB 1.861 29.519 27.740 -0.136 0.000 1.744 38 C HN 0.376 nan 8.230 nan 0.000 0.461 39 P HA 0.293 nan 4.420 nan 0.000 0.271 39 P C 0.526 177.588 177.300 -0.397 0.000 1.216 39 P CA -0.093 62.602 63.100 -0.675 0.000 0.771 39 P CB 0.464 31.442 31.700 -1.202 0.000 0.864 40 R N 3.645 124.018 120.500 -0.211 0.000 2.280 40 R HA -0.109 4.231 4.340 0.000 0.000 0.207 40 R C 1.488 177.858 176.300 0.116 0.000 1.043 40 R CA 0.978 57.038 56.100 -0.067 0.000 1.006 40 R CB -0.897 29.265 30.300 -0.230 0.000 0.885 40 R HN 0.625 nan 8.270 nan 0.000 0.467 41 H N -0.283 118.875 119.070 0.147 0.000 2.567 41 H HA 0.034 4.590 4.556 0.000 0.000 0.276 41 H C 1.548 176.960 175.328 0.140 0.000 1.016 41 H CA 0.642 56.837 56.048 0.244 0.000 1.186 41 H CB 0.103 29.978 29.762 0.189 0.000 1.351 41 H HN 0.161 nan 8.280 nan 0.000 0.605 42 V N 1.052 121.022 119.914 0.094 0.000 2.626 42 V HA -0.148 3.972 4.120 0.000 0.000 0.252 42 V C 2.104 178.290 176.094 0.154 0.000 1.067 42 V CA 0.775 63.157 62.300 0.137 0.000 1.081 42 V CB -0.583 31.291 31.823 0.085 0.000 0.686 42 V HN 0.418 nan 8.190 nan 0.000 0.468 43 I N 0.714 121.336 120.570 0.087 0.000 2.928 43 I HA 0.198 4.368 4.170 0.000 0.000 0.266 43 I C 1.365 177.510 176.117 0.046 0.000 1.234 43 I CA 0.926 62.154 61.300 -0.119 0.000 1.483 43 I CB -0.933 37.020 38.000 -0.078 0.000 1.097 43 I HN 0.374 nan 8.210 nan 0.000 0.455 44 A N 0.603 123.485 122.820 0.103 0.000 2.492 44 A HA 0.182 4.502 4.320 0.000 0.000 0.254 44 A C 1.579 179.196 177.584 0.056 0.000 1.091 44 A CA 0.611 52.666 52.037 0.030 0.000 0.768 44 A CB 0.137 19.133 19.000 -0.007 0.000 1.028 44 A HN 0.506 nan 8.150 nan 0.000 0.498 45 S N 1.218 116.934 115.700 0.026 0.000 2.402 45 S HA -0.071 4.399 4.470 0.000 0.000 0.229 45 S C 0.390 174.994 174.600 0.006 0.000 1.021 45 S CA 1.243 59.458 58.200 0.025 0.000 0.974 45 S CB -0.175 63.030 63.200 0.007 0.000 0.800 45 S HN 0.830 nan 8.310 nan 0.000 0.484 46 D N 0.829 121.222 120.400 -0.012 0.000 2.479 46 D HA 0.302 4.942 4.640 0.000 0.000 0.246 46 D C 0.525 176.807 176.300 -0.029 0.000 1.336 46 D CA -0.148 53.842 54.000 -0.017 0.000 0.967 46 D CB 1.637 42.423 40.800 -0.023 0.000 1.275 46 D HN 0.090 nan 8.370 nan 0.000 0.577 47 T N -0.311 114.231 114.554 -0.021 0.000 3.148 47 T HA -0.015 4.335 4.350 0.000 0.000 0.253 47 T C 1.407 176.078 174.700 -0.047 0.000 1.134 47 T CA 0.969 63.044 62.100 -0.041 0.000 1.051 47 T CB -0.257 68.583 68.868 -0.046 0.000 0.959 47 T HN 0.385 nan 8.240 nan 0.000 0.525 48 T N -1.358 113.176 114.554 -0.033 0.000 3.037 48 T HA 0.331 4.681 4.350 0.000 0.000 0.251 48 T C 0.866 175.549 174.700 -0.029 0.000 1.079 48 T CA -0.524 61.559 62.100 -0.027 0.000 1.067 48 T CB 0.185 69.043 68.868 -0.017 0.000 0.948 48 T HN 0.328 nan 8.240 nan 0.000 0.496 49 R N 0.506 120.984 120.500 -0.036 0.000 2.873 49 R HA 0.654 4.994 4.340 0.000 0.000 0.264 49 R C -0.770 175.497 176.300 -0.054 0.000 1.026 49 R CA -1.044 55.033 56.100 -0.038 0.000 1.002 49 R CB 1.754 32.034 30.300 -0.033 0.000 1.174 49 R HN 0.001 nan 8.270 nan 0.000 0.488 50 V N 3.208 123.093 119.914 -0.049 0.000 2.681 50 V HA -0.093 4.027 4.120 0.000 0.000 0.306 50 V C 0.490 176.518 176.094 -0.110 0.000 1.077 50 V CA 0.867 63.129 62.300 -0.062 0.000 1.224 50 V CB -0.131 31.666 31.823 -0.043 0.000 0.879 50 V HN 0.426 nan 8.190 nan 0.000 0.494 51 I N 4.784 125.246 120.570 -0.179 0.000 2.359 51 I HA 0.293 4.463 4.170 0.000 0.000 0.294 51 I C 0.335 176.240 176.117 -0.353 0.000 0.987 51 I CA -0.396 60.692 61.300 -0.352 0.000 1.225 51 I CB 1.219 38.787 38.000 -0.720 0.000 1.366 51 I HN 0.601 nan 8.210 nan 0.000 0.466 52 N N 5.954 124.497 118.700 -0.261 0.000 2.678 52 N HA 0.125 4.865 4.740 0.000 0.000 0.231 52 N C 0.544 175.977 175.510 -0.127 0.000 1.038 52 N CA -0.195 52.777 53.050 -0.131 0.000 0.932 52 N CB 0.357 38.811 38.487 -0.055 0.000 1.176 52 N HN 0.377 nan 8.380 nan 0.000 0.511 53 Y N 1.199 121.507 120.300 0.015 0.000 2.256 53 Y HA -0.160 4.390 4.550 0.000 0.000 0.288 53 Y C 2.288 178.311 175.900 0.206 0.000 1.155 53 Y CA 1.169 59.302 58.100 0.056 0.000 1.203 53 Y CB 0.263 38.615 38.460 -0.180 0.000 0.980 53 Y HN 0.572 nan 8.280 nan 0.000 0.530 54 E N 0.357 120.713 120.200 0.261 0.000 2.051 54 E HA -0.224 4.126 4.350 0.000 0.000 0.192 54 E C 1.681 178.360 176.600 0.133 0.000 0.991 54 E CA 1.319 57.842 56.400 0.205 0.000 0.799 54 E CB -0.046 29.729 29.700 0.124 0.000 0.748 54 E HN 0.493 nan 8.360 nan 0.000 0.449 55 N N 0.771 119.521 118.700 0.083 0.000 2.142 55 N HA -0.140 4.600 4.740 0.000 0.000 0.186 55 N C 1.663 177.203 175.510 0.051 0.000 1.023 55 N CA 0.909 53.987 53.050 0.048 0.000 0.852 55 N CB -0.300 38.197 38.487 0.018 0.000 0.998 55 N HN 0.219 nan 8.380 nan 0.000 0.424 56 E N 0.723 120.961 120.200 0.063 0.000 2.118 56 E HA -0.184 4.166 4.350 0.000 0.000 0.195 56 E C 1.880 178.520 176.600 0.067 0.000 0.992 56 E CA 0.803 57.240 56.400 0.062 0.000 0.804 56 E CB -0.255 29.483 29.700 0.063 0.000 0.741 56 E HN 0.307 nan 8.360 nan 0.000 0.458 57 M N 1.096 120.762 119.600 0.111 0.000 2.123 57 M HA -0.095 4.385 4.480 0.000 0.000 0.263 57 M C 2.188 178.471 176.300 -0.028 0.000 1.069 57 M CA 1.834 57.119 55.300 -0.025 0.000 1.133 57 M CB -0.376 32.114 32.600 -0.183 0.000 1.356 57 M HN 0.032 nan 8.290 nan 0.000 0.415 58 S N -0.956 114.750 115.700 0.009 0.000 2.469 58 S HA -0.063 4.407 4.470 0.000 0.000 0.238 58 S C 1.616 176.224 174.600 0.013 0.000 0.998 58 S CA 1.152 59.356 58.200 0.007 0.000 0.957 58 S CB -1.074 62.138 63.200 0.019 0.000 0.764 58 S HN 0.649 nan 8.310 nan 0.000 0.514 59 S N -0.046 115.665 115.700 0.019 0.000 2.602 59 S HA 0.378 4.848 4.470 0.000 0.000 0.240 59 S C 0.124 174.743 174.600 0.033 0.000 0.992 59 S CA -0.402 57.813 58.200 0.025 0.000 0.971 59 S CB -0.087 63.128 63.200 0.025 0.000 0.855 59 S HN 0.327 nan 8.310 nan 0.000 0.481 60 V N 3.279 123.203 119.914 0.018 0.000 2.740 60 V HA 0.387 4.507 4.120 0.000 0.000 0.303 60 V C -0.514 175.616 176.094 0.060 0.000 1.054 60 V CA -0.171 62.138 62.300 0.014 0.000 1.106 60 V CB 0.427 32.224 31.823 -0.042 0.000 0.957 60 V HN 0.445 nan 8.190 nan 0.000 0.486 61 R N 6.843 127.384 120.500 0.068 0.000 2.275 61 R HA 0.349 4.689 4.340 0.000 0.000 0.326 61 R C 0.768 177.081 176.300 0.021 0.000 0.973 61 R CA -0.513 55.590 56.100 0.005 0.000 0.854 61 R CB 0.986 31.129 30.300 -0.261 0.000 1.156 61 R HN 0.780 nan 8.270 nan 0.000 0.487 62 L N 2.425 123.776 121.223 0.214 0.000 2.043 62 L HA -0.250 4.091 4.340 0.000 0.000 0.212 62 L C 2.189 179.235 176.870 0.293 0.000 1.075 62 L CA 1.522 56.571 54.840 0.348 0.000 0.752 62 L CB -0.444 41.776 42.059 0.268 0.000 0.891 62 L HN 0.674 nan 8.230 nan 0.000 0.432 63 H N -1.666 117.479 119.070 0.125 0.000 2.567 63 H HA -0.068 4.488 4.556 0.000 0.000 0.276 63 H C 1.425 176.763 175.328 0.017 0.000 1.016 63 H CA 0.614 56.700 56.048 0.064 0.000 1.186 63 H CB -0.688 29.081 29.762 0.012 0.000 1.351 63 H HN 0.433 nan 8.280 nan 0.000 0.605 64 N N 0.192 118.657 118.700 -0.393 0.000 2.424 64 N HA -0.018 4.722 4.740 0.000 0.000 0.178 64 N C -0.278 175.048 175.510 -0.306 0.000 1.060 64 N CA -0.114 52.630 53.050 -0.509 0.000 0.901 64 N CB 0.145 38.125 38.487 -0.845 0.000 0.979 64 N HN 0.115 nan 8.380 nan 0.000 0.451 65 F N 0.528 120.534 119.950 0.094 0.000 2.418 65 F HA 0.099 4.626 4.527 0.000 0.000 0.341 65 F C 1.009 176.849 175.800 0.066 0.000 1.120 65 F CA -0.083 58.026 58.000 0.181 0.000 1.232 65 F CB 1.132 40.223 39.000 0.152 0.000 1.175 65 F HN -0.266 nan 8.300 nan 0.000 0.569 66 S N 2.703 118.591 115.700 0.313 0.000 2.756 66 S HA 0.639 5.109 4.470 0.000 0.000 0.303 66 S C -1.370 173.355 174.600 0.208 0.000 1.135 66 S CA -0.573 57.762 58.200 0.225 0.000 1.066 66 S CB 0.615 63.919 63.200 0.174 0.000 1.008 66 S HN 0.350 nan 8.310 nan 0.000 0.482 67 V N 4.909 124.923 119.914 0.167 0.000 2.444 67 V HA 0.824 4.944 4.120 0.000 0.000 0.294 67 V C -0.287 175.771 176.094 -0.059 0.000 1.022 67 V CA -0.505 61.798 62.300 0.004 0.000 0.850 67 V CB 1.519 33.275 31.823 -0.111 0.000 0.992 67 V HN 0.968 nan 8.190 nan 0.000 0.426 68 S N 3.673 119.257 115.700 -0.194 0.000 2.570 68 S HA 0.748 5.218 4.470 0.000 0.000 0.270 68 S C -1.291 173.118 174.600 -0.317 0.000 1.149 68 S CA -0.973 56.989 58.200 -0.396 0.000 0.837 68 S CB 2.625 65.341 63.200 -0.805 0.000 1.124 68 S HN 0.441 nan 8.310 nan 0.000 0.465 69 K N 1.687 121.900 120.400 -0.312 0.000 2.572 69 K HA 0.449 4.769 4.320 0.000 0.000 0.244 69 K C 0.066 176.578 176.600 -0.147 0.000 0.965 69 K CA -0.080 56.117 56.287 -0.151 0.000 0.943 69 K CB -0.303 32.174 32.500 -0.040 0.000 1.154 69 K HN 1.087 nan 8.250 nan 0.000 0.447 70 N N 1.682 120.304 118.700 -0.129 0.000 1.339 70 N HA -0.279 4.462 4.740 0.000 0.000 0.161 70 N C -0.008 175.379 175.510 -0.206 0.000 0.847 70 N CA 1.121 54.105 53.050 -0.109 0.000 1.038 70 N CB -0.910 37.544 38.487 -0.055 0.000 1.322 70 N HN 0.557 nan 8.380 nan 0.000 0.494 71 N N 0.639 119.236 118.700 -0.171 0.000 2.251 71 N HA 0.205 4.945 4.740 0.000 0.000 0.217 71 N C -1.136 174.205 175.510 -0.282 0.000 1.124 71 N CA 0.309 53.230 53.050 -0.216 0.000 0.843 71 N CB 0.698 39.153 38.487 -0.053 0.000 1.024 71 N HN 0.103 nan 8.380 nan 0.000 0.501 72 V N 1.895 121.622 119.914 -0.311 0.000 2.370 72 V HA 0.359 4.479 4.120 0.000 0.000 0.279 72 V C -0.203 175.660 176.094 -0.385 0.000 1.029 72 V CA -0.612 61.561 62.300 -0.211 0.000 0.870 72 V CB 0.464 32.237 31.823 -0.085 0.000 0.984 72 V HN -0.038 nan 8.190 nan 0.000 0.451 73 F N 4.863 124.777 119.950 -0.059 0.000 2.394 73 F HA 0.548 5.075 4.527 0.000 0.000 0.340 73 F C 0.282 176.009 175.800 -0.122 0.000 1.105 73 F CA -0.505 57.443 58.000 -0.087 0.000 1.124 73 F CB 1.103 40.074 39.000 -0.048 0.000 1.145 73 F HN 0.206 nan 8.300 nan 0.000 0.505 74 L N 2.959 124.160 121.223 -0.038 0.000 2.295 74 L HA 0.548 4.889 4.340 0.000 0.000 0.285 74 L C 0.555 177.405 176.870 -0.033 0.000 1.035 74 L CA -0.840 53.917 54.840 -0.137 0.000 0.806 74 L CB 1.245 43.050 42.059 -0.423 0.000 1.214 74 L HN 0.734 nan 8.230 nan 0.000 0.426 75 G N 2.488 111.284 108.800 -0.008 0.000 2.370 75 G HA2 0.438 4.398 3.960 0.000 0.000 0.272 75 G HA3 0.438 4.398 3.960 0.000 0.000 0.272 75 G C -0.312 174.586 174.900 -0.004 0.000 1.208 75 G CA -0.342 44.769 45.100 0.018 0.000 0.856 75 G HN 0.321 nan 8.290 nan 0.000 0.500 76 V N 3.440 123.362 119.914 0.014 0.000 2.432 76 V HA 0.122 4.243 4.120 0.000 0.000 0.271 76 V C 1.385 177.488 176.094 0.015 0.000 1.046 76 V CA -0.036 62.253 62.300 -0.018 0.000 0.945 76 V CB 1.176 32.983 31.823 -0.027 0.000 0.992 76 V HN 0.755 nan 8.190 nan 0.000 0.471 77 V N 2.223 122.134 119.914 -0.006 0.000 3.431 77 V HA 0.402 4.522 4.120 0.000 0.000 0.253 77 V C 0.639 176.735 176.094 0.003 0.000 1.184 77 V CA 1.131 63.438 62.300 0.010 0.000 1.104 77 V CB 0.889 32.717 31.823 0.009 0.000 0.799 77 V HN 0.759 nan 8.190 nan 0.000 0.462 78 S N -0.596 115.088 115.700 -0.027 0.000 2.537 78 S HA 0.813 5.283 4.470 0.000 0.000 0.271 78 S C -0.982 173.561 174.600 -0.094 0.000 1.148 78 S CA 0.096 58.273 58.200 -0.038 0.000 0.868 78 S CB 1.575 64.756 63.200 -0.032 0.000 1.115 78 S HN 1.523 nan 8.310 nan 0.000 0.461 79 A N 3.253 126.016 122.820 -0.095 0.000 2.449 79 A HA 0.984 5.304 4.320 0.000 0.000 0.302 79 A C -0.587 176.899 177.584 -0.164 0.000 1.048 79 A CA -0.818 51.124 52.037 -0.159 0.000 0.708 79 A CB 1.394 20.316 19.000 -0.131 0.000 1.274 79 A HN 1.128 nan 8.150 nan 0.000 0.410 80 R N 1.058 121.446 120.500 -0.185 0.000 2.692 80 R HA 0.528 4.868 4.340 0.000 0.000 0.269 80 R C -1.966 174.254 176.300 -0.134 0.000 1.030 80 R CA -0.749 55.227 56.100 -0.207 0.000 0.882 80 R CB 0.826 31.059 30.300 -0.111 0.000 1.250 80 R HN 0.614 nan 8.270 nan 0.000 0.465 81 Y N 0.765 121.029 120.300 -0.060 0.000 2.352 81 Y HA 0.389 4.939 4.550 0.000 0.000 0.326 81 Y C 0.232 176.078 175.900 -0.090 0.000 1.166 81 Y CA -0.841 57.206 58.100 -0.088 0.000 1.182 81 Y CB 1.997 40.399 38.460 -0.096 0.000 1.216 81 Y HN 0.431 nan 8.280 nan 0.000 0.474 82 K N 2.451 122.890 120.400 0.066 0.000 2.675 82 K HA 0.443 4.763 4.320 0.000 0.000 0.224 82 K C 0.202 176.757 176.600 -0.076 0.000 1.003 82 K CA 0.226 56.502 56.287 -0.018 0.000 1.034 82 K CB 0.476 32.948 32.500 -0.046 0.000 1.218 82 K HN 0.948 nan 8.250 nan 0.000 0.507 83 G N 1.297 110.041 108.800 -0.093 0.000 2.561 83 G HA2 -0.351 3.609 3.960 0.000 0.000 0.289 83 G HA3 -0.351 3.609 3.960 0.000 0.000 0.289 83 G C 0.523 175.276 174.900 -0.245 0.000 1.169 83 G CA 0.293 45.297 45.100 -0.159 0.000 0.980 83 G HN 0.933 nan 8.290 nan 0.000 0.550 84 V N -1.111 118.637 119.914 -0.277 0.000 3.596 84 V HA 0.420 4.540 4.120 0.000 0.000 0.289 84 V C 0.518 176.495 176.094 -0.193 0.000 1.336 84 V CA 0.788 62.879 62.300 -0.348 0.000 1.137 84 V CB -0.172 31.413 31.823 -0.397 0.000 0.966 84 V HN 0.517 nan 8.190 nan 0.000 0.428 85 N N 1.599 120.211 118.700 -0.146 0.000 2.443 85 N HA 0.579 5.319 4.740 0.000 0.000 0.295 85 N C -0.994 174.494 175.510 -0.037 0.000 1.076 85 N CA -0.383 52.613 53.050 -0.091 0.000 0.919 85 N CB 2.291 40.704 38.487 -0.122 0.000 1.176 85 N HN 0.319 nan 8.380 nan 0.000 0.487 86 L N 2.006 123.213 121.223 -0.026 0.000 2.289 86 L HA 0.470 4.810 4.340 0.000 0.000 0.285 86 L C -1.012 175.830 176.870 -0.046 0.000 1.049 86 L CA -0.513 54.350 54.840 0.038 0.000 0.804 86 L CB 1.156 43.233 42.059 0.031 0.000 1.195 86 L HN 0.220 nan 8.230 nan 0.000 0.428 87 V N 6.899 126.780 119.914 -0.055 0.000 2.357 87 V HA 0.421 4.541 4.120 0.000 0.000 0.284 87 V C -0.173 175.842 176.094 -0.132 0.000 1.018 87 V CA -0.489 61.766 62.300 -0.075 0.000 0.841 87 V CB 1.422 33.218 31.823 -0.045 0.000 0.991 87 V HN 0.588 nan 8.190 nan 0.000 0.437 88 L N 5.885 127.011 121.223 -0.161 0.000 2.298 88 L HA 0.544 4.884 4.340 0.000 0.000 0.284 88 L C 0.108 176.905 176.870 -0.122 0.000 1.013 88 L CA -0.758 53.950 54.840 -0.221 0.000 0.824 88 L CB 1.374 43.212 42.059 -0.368 0.000 1.221 88 L HN 0.410 nan 8.230 nan 0.000 0.418 89 K N 3.827 124.173 120.400 -0.090 0.000 2.349 89 K HA 0.359 4.679 4.320 0.000 0.000 0.288 89 K C -0.165 176.412 176.600 -0.039 0.000 1.058 89 K CA -0.190 56.078 56.287 -0.033 0.000 0.953 89 K CB 1.797 34.285 32.500 -0.019 0.000 0.997 89 K HN 0.442 nan 8.250 nan 0.000 0.477 90 V N -0.536 119.374 119.914 -0.006 0.000 3.093 90 V HA 0.346 4.466 4.120 0.000 0.000 0.320 90 V C 0.803 176.916 176.094 0.032 0.000 1.093 90 V CA -0.988 61.299 62.300 -0.022 0.000 1.016 90 V CB 1.399 33.166 31.823 -0.093 0.000 1.096 90 V HN 0.824 nan 8.190 nan 0.000 0.452 91 N N -0.188 118.526 118.700 0.024 0.000 2.346 91 N HA 0.208 4.948 4.740 0.000 0.000 0.225 91 N C 0.008 175.568 175.510 0.084 0.000 1.144 91 N CA -0.401 52.678 53.050 0.048 0.000 0.837 91 N CB 0.397 38.904 38.487 0.034 0.000 1.069 91 N HN 0.818 nan 8.380 nan 0.000 0.487 92 Q N 1.003 120.890 119.800 0.144 0.000 2.313 92 Q HA 0.192 4.532 4.340 0.000 0.000 0.255 92 Q C -1.615 174.632 176.000 0.413 0.000 0.944 92 Q CA -0.634 55.309 55.803 0.234 0.000 0.881 92 Q CB 2.422 31.296 28.738 0.226 0.000 1.375 92 Q HN 0.061 nan 8.270 nan 0.000 0.422 93 V N 3.421 123.480 119.914 0.243 0.000 2.637 93 V HA 0.076 4.196 4.120 0.000 0.000 0.296 93 V C 0.405 176.469 176.094 -0.049 0.000 1.046 93 V CA -0.219 62.153 62.300 0.120 0.000 1.066 93 V CB 1.019 32.855 31.823 0.022 0.000 0.968 93 V HN 0.688 nan 8.190 nan 0.000 0.483 94 N N 7.540 125.894 118.700 -0.576 0.000 2.399 94 N HA 0.162 4.902 4.740 0.000 0.000 0.259 94 N C -1.002 174.161 175.510 -0.578 0.000 1.160 94 N CA -1.881 50.395 53.050 -1.289 0.000 0.946 94 N CB 1.102 38.339 38.487 -2.084 0.000 1.156 94 N HN 0.355 nan 8.380 nan 0.000 0.489 95 P HA -0.081 nan 4.420 nan 0.000 0.225 95 P C -0.331 176.853 177.300 -0.192 0.000 1.148 95 P CA 0.954 63.938 63.100 -0.193 0.000 0.779 95 P CB 0.397 32.036 31.700 -0.103 0.000 0.780 96 N N -0.402 118.141 118.700 -0.262 0.000 2.320 96 N HA 0.051 4.791 4.740 0.000 0.000 0.237 96 N C -0.126 175.259 175.510 -0.207 0.000 1.129 96 N CA 0.207 53.142 53.050 -0.192 0.000 0.854 96 N CB -0.108 38.288 38.487 -0.152 0.000 1.083 96 N HN 0.037 nan 8.380 nan 0.000 0.504 97 T N 3.906 118.314 114.554 -0.242 0.000 2.784 97 T HA 0.128 4.478 4.350 0.000 0.000 0.291 97 T C -1.869 172.779 174.700 -0.087 0.000 0.942 97 T CA -0.566 61.417 62.100 -0.194 0.000 1.161 97 T CB 0.924 69.683 68.868 -0.182 0.000 0.885 97 T HN 0.211 nan 8.240 nan 0.000 0.534 98 P HA 0.300 nan 4.420 nan 0.000 0.279 98 P C -0.236 177.104 177.300 0.067 0.000 1.252 98 P CA -0.677 62.406 63.100 -0.029 0.000 0.811 98 P CB 0.908 32.567 31.700 -0.068 0.000 1.035 99 E N 1.837 122.027 120.200 -0.017 0.000 2.384 99 E HA 0.089 4.439 4.350 0.000 0.000 0.266 99 E C 0.369 176.914 176.600 -0.092 0.000 1.012 99 E CA 0.623 56.984 56.400 -0.065 0.000 0.901 99 E CB 0.222 29.851 29.700 -0.118 0.000 0.967 99 E HN 0.639 nan 8.360 nan 0.000 0.435 100 H N -0.015 118.894 119.070 -0.269 0.000 2.948 100 H HA 0.575 5.131 4.556 0.000 0.000 0.315 100 H C -0.842 174.214 175.328 -0.453 0.000 1.360 100 H CA -0.928 54.864 56.048 -0.427 0.000 1.125 100 H CB 1.289 30.799 29.762 -0.420 0.000 1.844 100 H HN 0.269 nan 8.280 nan 0.000 0.529 101 K N 0.203 120.261 120.400 -0.571 0.000 2.495 101 K HA 0.529 4.849 4.320 0.000 0.000 0.268 101 K C -1.560 174.861 176.600 -0.297 0.000 1.008 101 K CA -0.699 55.330 56.287 -0.430 0.000 0.882 101 K CB 2.520 34.815 32.500 -0.341 0.000 1.443 101 K HN 0.239 nan 8.250 nan 0.000 0.447 102 F N 1.451 121.544 119.950 0.239 0.000 2.508 102 F HA 0.502 5.029 4.527 0.000 0.000 0.325 102 F C -0.100 175.886 175.800 0.310 0.000 1.090 102 F CA -0.619 57.572 58.000 0.320 0.000 0.945 102 F CB 1.928 41.099 39.000 0.285 0.000 1.156 102 F HN 0.392 nan 8.300 nan 0.000 0.463 103 K N -0.013 120.673 120.400 0.476 0.000 2.575 103 K HA 0.677 4.997 4.320 0.000 0.000 0.279 103 K C -1.731 175.005 176.600 0.227 0.000 0.969 103 K CA -0.900 55.547 56.287 0.266 0.000 0.868 103 K CB 1.775 34.336 32.500 0.101 0.000 1.457 103 K HN 0.449 nan 8.250 nan 0.000 0.426 104 S N 1.791 117.583 115.700 0.152 0.000 2.554 104 S HA 0.404 4.874 4.470 0.000 0.000 0.278 104 S C 0.120 174.821 174.600 0.168 0.000 1.242 104 S CA -0.917 57.401 58.200 0.198 0.000 1.051 104 S CB 0.473 63.729 63.200 0.094 0.000 0.986 104 S HN 0.402 nan 8.310 nan 0.000 0.502 105 I N 2.739 123.435 120.570 0.211 0.000 2.532 105 I HA 0.298 4.468 4.170 0.000 0.000 0.292 105 I C 0.527 176.707 176.117 0.106 0.000 1.014 105 I CA -0.224 61.082 61.300 0.011 0.000 1.340 105 I CB 0.919 38.729 38.000 -0.316 0.000 1.422 105 I HN 0.573 nan 8.210 nan 0.000 0.528 106 K N 3.242 123.680 120.400 0.062 0.000 2.166 106 K HA 0.629 4.950 4.320 0.000 0.000 0.245 106 K C -0.294 176.347 176.600 0.070 0.000 0.967 106 K CA -0.780 55.556 56.287 0.082 0.000 0.863 106 K CB 1.490 34.028 32.500 0.062 0.000 1.107 106 K HN 0.685 nan 8.250 nan 0.000 0.436 107 A N 0.707 123.573 122.820 0.077 0.000 2.567 107 A HA 0.318 4.638 4.320 0.000 0.000 0.240 107 A C 1.213 178.834 177.584 0.061 0.000 1.053 107 A CA 1.235 53.312 52.037 0.066 0.000 0.755 107 A CB -0.973 18.066 19.000 0.065 0.000 0.978 107 A HN 0.952 nan 8.150 nan 0.000 0.507 108 G N 1.527 110.359 108.800 0.053 0.000 2.217 108 G HA2 -0.210 3.750 3.960 0.000 0.000 0.246 108 G HA3 -0.210 3.750 3.960 0.000 0.000 0.246 108 G C 0.074 175.007 174.900 0.054 0.000 0.990 108 G CA 0.488 45.621 45.100 0.055 0.000 0.627 108 G HN 0.892 nan 8.290 nan 0.000 0.522 109 E N 0.928 121.166 120.200 0.062 0.000 2.301 109 E HA 0.556 4.906 4.350 0.000 0.000 0.275 109 E C -0.168 176.491 176.600 0.099 0.000 1.030 109 E CA -0.135 56.305 56.400 0.068 0.000 0.852 109 E CB 1.259 30.994 29.700 0.059 0.000 1.060 109 E HN 0.168 nan 8.360 nan 0.000 0.401 110 S N 1.697 117.435 115.700 0.063 0.000 2.617 110 S HA 0.644 5.114 4.470 0.000 0.000 0.283 110 S C -0.654 174.027 174.600 0.135 0.000 1.189 110 S CA -0.651 57.556 58.200 0.012 0.000 1.036 110 S CB 0.340 63.495 63.200 -0.075 0.000 1.014 110 S HN 0.462 nan 8.310 nan 0.000 0.522 111 F N -0.440 119.403 119.950 -0.177 0.000 2.831 111 F HA 0.603 5.130 4.527 0.000 0.000 0.318 111 F C -1.117 174.499 175.800 -0.306 0.000 1.174 111 F CA -1.323 56.549 58.000 -0.214 0.000 0.918 111 F CB 0.967 39.869 39.000 -0.163 0.000 1.364 111 F HN 0.312 nan 8.300 nan 0.000 0.475 112 N N 1.447 119.983 118.700 -0.273 0.000 2.417 112 N HA 0.519 5.260 4.740 0.000 0.000 0.300 112 N C -1.478 173.792 175.510 -0.399 0.000 1.102 112 N CA -0.410 52.307 53.050 -0.555 0.000 0.886 112 N CB 2.538 40.422 38.487 -1.005 0.000 1.203 112 N HN 0.402 nan 8.380 nan 0.000 0.496 113 I N 2.165 122.458 120.570 -0.462 0.000 2.406 113 I HA 0.237 4.407 4.170 0.000 0.000 0.290 113 I C -0.419 175.580 176.117 -0.198 0.000 0.999 113 I CA -0.701 60.402 61.300 -0.329 0.000 1.124 113 I CB 1.634 39.145 38.000 -0.815 0.000 1.289 113 I HN 0.324 nan 8.210 nan 0.000 0.441 114 L N 7.352 128.667 121.223 0.154 0.000 2.297 114 L HA 0.610 4.950 4.340 0.000 0.000 0.277 114 L C 0.275 177.250 176.870 0.175 0.000 1.040 114 L CA -0.336 54.615 54.840 0.186 0.000 0.867 114 L CB 0.712 42.932 42.059 0.268 0.000 1.244 114 L HN 0.644 nan 8.230 nan 0.000 0.433 115 A N 4.721 127.622 122.820 0.136 0.000 2.404 115 A HA 0.535 4.855 4.320 0.000 0.000 0.273 115 A C -0.164 177.551 177.584 0.218 0.000 1.144 115 A CA -0.250 51.923 52.037 0.226 0.000 0.806 115 A CB -0.352 18.798 19.000 0.250 0.000 1.080 115 A HN 0.805 nan 8.150 nan 0.000 0.509 116 C N 1.350 120.792 119.300 0.236 0.000 2.561 116 C HA 0.596 5.057 4.460 0.000 0.000 0.319 116 C C -0.532 174.603 174.990 0.241 0.000 1.198 116 C CA -0.699 58.443 59.018 0.206 0.000 1.665 116 C CB 0.859 28.694 27.740 0.158 0.000 2.258 116 C HN 0.802 nan 8.230 nan 0.000 0.493 117 Y N 1.843 122.203 120.300 0.099 0.000 2.356 117 Y HA 0.342 4.892 4.550 0.000 0.000 0.334 117 Y C 0.766 176.710 175.900 0.073 0.000 0.958 117 Y CA -0.152 58.002 58.100 0.090 0.000 1.196 117 Y CB 0.256 38.761 38.460 0.075 0.000 1.137 117 Y HN 0.940 nan 8.280 nan 0.000 0.485 118 E N 4.330 124.287 120.200 -0.405 0.000 2.199 118 E HA -0.286 4.064 4.350 0.000 0.000 0.208 118 E C 1.040 177.584 176.600 -0.094 0.000 1.310 118 E CA 0.892 57.114 56.400 -0.296 0.000 0.709 118 E CB -1.439 27.995 29.700 -0.442 0.000 1.127 118 E HN 1.218 nan 8.360 nan 0.000 0.354 119 G N -1.505 107.276 108.800 -0.032 0.000 2.176 119 G HA2 -0.362 3.598 3.960 0.000 0.000 0.253 119 G HA3 -0.362 3.598 3.960 0.000 0.000 0.253 119 G C 0.208 175.128 174.900 0.033 0.000 0.979 119 G CA 0.121 45.221 45.100 -0.001 0.000 0.641 119 G HN 0.485 nan 8.290 nan 0.000 0.530 120 C N 1.361 120.704 119.300 0.071 0.000 2.340 120 C HA 0.602 5.062 4.460 0.000 0.000 0.323 120 C C -2.062 172.998 174.990 0.117 0.000 1.260 120 C CA -1.749 57.324 59.018 0.092 0.000 1.464 120 C CB 1.660 29.466 27.740 0.110 0.000 2.156 120 C HN 0.268 nan 8.230 nan 0.000 0.476 121 P HA 0.204 nan 4.420 nan 0.000 0.267 121 P C 0.546 177.910 177.300 0.107 0.000 1.209 121 P CA 0.774 63.937 63.100 0.106 0.000 0.763 121 P CB 0.668 32.417 31.700 0.082 0.000 0.816 122 G N 1.836 110.711 108.800 0.125 0.000 2.798 122 G HA2 0.191 4.151 3.960 0.000 0.000 0.200 122 G HA3 0.191 4.151 3.960 0.000 0.000 0.200 122 G C -0.013 174.945 174.900 0.096 0.000 1.092 122 G CA 0.211 45.375 45.100 0.107 0.000 0.800 122 G HN 0.594 nan 8.290 nan 0.000 0.566 123 S N -1.671 114.103 115.700 0.124 0.000 2.596 123 S HA 0.679 5.149 4.470 0.000 0.000 0.270 123 S C -1.800 172.896 174.600 0.160 0.000 1.155 123 S CA -0.715 57.566 58.200 0.136 0.000 0.827 123 S CB 2.332 65.616 63.200 0.140 0.000 1.130 123 S HN 0.733 nan 8.310 nan 0.000 0.467 124 V N 2.498 122.507 119.914 0.157 0.000 2.638 124 V HA 0.897 5.017 4.120 0.000 0.000 0.306 124 V C -2.056 174.121 176.094 0.138 0.000 1.052 124 V CA -0.558 61.799 62.300 0.096 0.000 0.885 124 V CB 1.446 33.337 31.823 0.113 0.000 0.999 124 V HN 1.205 nan 8.190 nan 0.000 0.424 125 Y N 3.203 123.463 120.300 -0.067 0.000 2.592 125 Y HA 0.865 5.416 4.550 0.000 0.000 0.334 125 Y C -0.094 175.684 175.900 -0.205 0.000 1.136 125 Y CA -0.714 57.308 58.100 -0.130 0.000 1.042 125 Y CB 1.208 39.573 38.460 -0.159 0.000 1.325 125 Y HN 0.810 nan 8.280 nan 0.000 0.457 126 G N 1.011 109.767 108.800 -0.073 0.000 2.377 126 G HA2 0.578 4.539 3.960 0.000 0.000 0.299 126 G HA3 0.578 4.539 3.960 0.000 0.000 0.299 126 G C -0.706 174.026 174.900 -0.281 0.000 1.150 126 G CA -0.245 44.706 45.100 -0.250 0.000 0.847 126 G HN 1.369 nan 8.290 nan 0.000 0.501 127 V N -0.349 119.259 119.914 -0.510 0.000 3.156 127 V HA 0.740 4.860 4.120 0.000 0.000 0.311 127 V C -0.674 175.078 176.094 -0.570 0.000 1.208 127 V CA -1.488 60.491 62.300 -0.535 0.000 1.063 127 V CB 2.250 33.669 31.823 -0.674 0.000 1.098 127 V HN 0.725 nan 8.190 nan 0.000 0.452 128 N N 1.021 119.475 118.700 -0.411 0.000 2.336 128 N HA 0.383 5.124 4.740 0.000 0.000 0.290 128 N C -1.242 174.204 175.510 -0.108 0.000 1.058 128 N CA -0.548 52.363 53.050 -0.232 0.000 0.865 128 N CB 2.168 40.539 38.487 -0.194 0.000 1.581 128 N HN 0.934 nan 8.380 nan 0.000 0.480 129 M N 3.047 122.675 119.600 0.047 0.000 2.246 129 M HA 0.187 4.667 4.480 0.000 0.000 0.350 129 M C -0.078 176.241 176.300 0.031 0.000 1.406 129 M CA 0.403 55.749 55.300 0.078 0.000 1.089 129 M CB -0.003 32.653 32.600 0.095 0.000 1.782 129 M HN 0.372 nan 8.290 nan 0.000 0.457 130 R N 2.019 122.537 120.500 0.030 0.000 2.528 130 R HA 0.298 4.638 4.340 0.000 0.000 0.271 130 R C 1.468 177.799 176.300 0.051 0.000 1.056 130 R CA 0.298 56.413 56.100 0.025 0.000 1.117 130 R CB 0.573 30.886 30.300 0.021 0.000 1.085 130 R HN 0.959 nan 8.270 nan 0.000 0.530 131 S N 0.979 116.700 115.700 0.036 0.000 2.387 131 S HA -0.209 4.261 4.470 0.000 0.000 0.230 131 S C 1.167 175.812 174.600 0.075 0.000 1.035 131 S CA 1.117 59.345 58.200 0.047 0.000 1.014 131 S CB -0.041 63.171 63.200 0.020 0.000 0.836 131 S HN 0.536 nan 8.310 nan 0.000 0.466 132 Q N 0.824 120.682 119.800 0.097 0.000 2.365 132 Q HA 0.281 4.621 4.340 0.000 0.000 0.203 132 Q C 1.390 177.536 176.000 0.243 0.000 0.929 132 Q CA 0.635 56.528 55.803 0.150 0.000 0.948 132 Q CB -0.116 28.733 28.738 0.185 0.000 1.043 132 Q HN 0.866 nan 8.270 nan 0.000 0.505 133 G N 1.457 110.384 108.800 0.213 0.000 2.136 133 G HA2 -0.273 3.687 3.960 0.000 0.000 0.242 133 G HA3 -0.273 3.687 3.960 0.000 0.000 0.242 133 G C 0.406 175.483 174.900 0.294 0.000 0.989 133 G CA 0.654 45.923 45.100 0.282 0.000 0.682 133 G HN 0.468 nan 8.290 nan 0.000 0.522 134 T N -1.576 113.103 114.554 0.208 0.000 2.937 134 T HA 0.860 5.210 4.350 0.000 0.000 0.283 134 T C -0.043 174.721 174.700 0.107 0.000 1.012 134 T CA -0.288 61.906 62.100 0.157 0.000 0.997 134 T CB 2.486 71.392 68.868 0.063 0.000 1.136 134 T HN 1.518 nan 8.240 nan 0.000 0.551 135 I N -2.654 117.992 120.570 0.126 0.000 2.894 135 I HA 0.640 4.810 4.170 0.000 0.000 0.302 135 I C -1.091 175.104 176.117 0.131 0.000 1.188 135 I CA -1.277 60.064 61.300 0.069 0.000 1.014 135 I CB 2.197 40.183 38.000 -0.023 0.000 1.242 135 I HN 0.317 nan 8.210 nan 0.000 0.430 136 K N 3.464 123.899 120.400 0.057 0.000 2.290 136 K HA 0.586 4.906 4.320 0.000 0.000 0.250 136 K C -0.024 176.646 176.600 0.118 0.000 1.092 136 K CA -0.152 56.181 56.287 0.077 0.000 1.006 136 K CB 0.972 33.461 32.500 -0.018 0.000 1.549 136 K HN 1.008 nan 8.250 nan 0.000 0.436 137 G N -0.043 108.983 108.800 0.378 0.000 2.795 137 G HA2 0.276 4.236 3.960 0.000 0.000 0.267 137 G HA3 0.276 4.236 3.960 0.000 0.000 0.267 137 G C -0.851 173.922 174.900 -0.212 0.000 1.362 137 G CA -0.422 44.679 45.100 0.003 0.000 1.048 137 G HN 0.277 nan 8.290 nan 0.000 0.547 138 S N -0.345 114.912 115.700 -0.738 0.000 2.542 138 S HA 0.631 5.101 4.470 0.000 0.000 0.245 138 S C -1.411 172.771 174.600 -0.696 0.000 1.325 138 S CA -0.731 57.141 58.200 -0.546 0.000 1.176 138 S CB -0.533 62.315 63.200 -0.585 0.000 1.045 138 S HN 0.292 nan 8.310 nan 0.000 0.481 139 F N 4.637 124.430 119.950 -0.262 0.000 2.508 139 F HA 0.696 5.223 4.527 0.000 0.000 0.325 139 F C 0.392 176.197 175.800 0.009 0.000 1.090 139 F CA -1.042 56.839 58.000 -0.198 0.000 0.945 139 F CB 1.603 40.296 39.000 -0.513 0.000 1.156 139 F HN 0.445 nan 8.300 nan 0.000 0.463 140 I N -0.422 120.304 120.570 0.260 0.000 3.239 140 I HA 0.872 5.042 4.170 0.000 0.000 0.314 140 I C -0.418 175.856 176.117 0.262 0.000 1.126 140 I CA -1.767 59.666 61.300 0.221 0.000 0.973 140 I CB 1.631 39.719 38.000 0.147 0.000 1.252 140 I HN 0.614 nan 8.210 nan 0.000 0.463 141 A N 1.914 124.870 122.820 0.228 0.000 2.572 141 A HA 0.372 4.692 4.320 0.000 0.000 0.256 141 A C 1.281 179.039 177.584 0.289 0.000 1.041 141 A CA 1.063 53.235 52.037 0.225 0.000 0.790 141 A CB -1.461 17.654 19.000 0.193 0.000 0.947 141 A HN 2.096 nan 8.150 nan 0.000 0.518 142 G N 1.654 110.557 108.800 0.171 0.000 2.176 142 G HA2 -0.212 3.749 3.960 0.000 0.000 0.232 142 G HA3 -0.212 3.749 3.960 0.000 0.000 0.232 142 G C 0.790 175.740 174.900 0.083 0.000 0.986 142 G CA 0.936 46.042 45.100 0.009 0.000 0.643 142 G HN 2.022 nan 8.290 nan 0.000 0.522 143 T N -1.872 112.824 114.554 0.237 0.000 3.086 143 T HA 0.386 4.736 4.350 0.000 0.000 0.250 143 T C 1.244 176.108 174.700 0.273 0.000 1.074 143 T CA 0.502 62.781 62.100 0.298 0.000 0.988 143 T CB -0.192 68.941 68.868 0.441 0.000 0.988 143 T HN 0.618 nan 8.240 nan 0.000 0.530 144 C N 2.027 121.451 119.300 0.206 0.000 2.634 144 C HA 0.560 5.020 4.460 0.000 0.000 0.417 144 C C 2.121 177.121 174.990 0.017 0.000 1.334 144 C CA 0.698 59.787 59.018 0.119 0.000 1.829 144 C CB -0.740 27.063 27.740 0.105 0.000 2.665 144 C HN 0.968 nan 8.230 nan 0.000 0.614 145 G N 2.718 111.474 108.800 -0.073 0.000 2.195 145 G HA2 -0.225 3.735 3.960 0.000 0.000 0.246 145 G HA3 -0.225 3.735 3.960 0.000 0.000 0.246 145 G C 0.281 175.225 174.900 0.074 0.000 0.984 145 G CA 0.245 45.295 45.100 -0.083 0.000 0.633 145 G HN 0.794 nan 8.290 nan 0.000 0.525 146 S N -0.398 115.407 115.700 0.176 0.000 2.558 146 S HA 0.382 4.852 4.470 0.000 0.000 0.287 146 S C 0.677 175.487 174.600 0.352 0.000 1.321 146 S CA 0.246 58.621 58.200 0.291 0.000 1.048 146 S CB 1.608 65.075 63.200 0.445 0.000 0.844 146 S HN 0.738 nan 8.310 nan 0.000 0.512 147 V N 2.162 122.309 119.914 0.389 0.000 2.472 147 V HA 0.649 4.769 4.120 0.000 0.000 0.290 147 V C 0.758 177.231 176.094 0.632 0.000 1.037 147 V CA -0.533 62.073 62.300 0.511 0.000 0.908 147 V CB 1.627 33.718 31.823 0.446 0.000 0.985 147 V HN 0.947 nan 8.190 nan 0.000 0.454 148 G N 3.700 112.958 108.800 0.763 0.000 2.416 148 G HA2 0.704 4.664 3.960 0.000 0.000 0.324 148 G HA3 0.704 4.664 3.960 0.000 0.000 0.324 148 G C -1.330 173.973 174.900 0.672 0.000 1.194 148 G CA -0.370 45.165 45.100 0.726 0.000 0.922 148 G HN 0.839 nan 8.290 nan 0.000 0.467 149 Y N -0.336 120.199 120.300 0.391 0.000 2.625 149 Y HA 0.772 5.322 4.550 0.000 0.000 0.338 149 Y C -0.876 175.131 175.900 0.178 0.000 1.123 149 Y CA -1.765 56.466 58.100 0.218 0.000 1.046 149 Y CB 1.735 40.236 38.460 0.069 0.000 1.299 149 Y HN 0.840 nan 8.280 nan 0.000 0.464 150 V N 0.178 120.195 119.914 0.173 0.000 2.888 150 V HA 0.661 4.781 4.120 0.000 0.000 0.309 150 V C -1.475 174.749 176.094 0.217 0.000 1.114 150 V CA -1.232 61.135 62.300 0.111 0.000 0.940 150 V CB 1.713 33.589 31.823 0.089 0.000 1.021 150 V HN 0.912 nan 8.190 nan 0.000 0.426 151 L N 3.197 124.518 121.223 0.165 0.000 2.280 151 L HA 0.676 5.016 4.340 0.000 0.000 0.287 151 L C -0.075 176.878 176.870 0.137 0.000 1.023 151 L CA -0.128 54.799 54.840 0.144 0.000 0.819 151 L CB 1.320 43.445 42.059 0.110 0.000 1.212 151 L HN 0.777 nan 8.230 nan 0.000 0.420 152 E N 3.669 123.987 120.200 0.197 0.000 2.218 152 E HA 0.162 4.512 4.350 0.000 0.000 0.263 152 E C -0.632 176.052 176.600 0.141 0.000 0.879 152 E CA -0.781 55.719 56.400 0.167 0.000 0.762 152 E CB 1.577 31.387 29.700 0.183 0.000 1.166 152 E HN 0.458 nan 8.360 nan 0.000 0.415 153 N N 2.347 121.094 118.700 0.078 0.000 2.666 153 N HA -0.259 4.481 4.740 0.000 0.000 0.274 153 N C 0.681 176.211 175.510 0.034 0.000 1.043 153 N CA 1.395 54.476 53.050 0.051 0.000 0.782 153 N CB -0.837 37.682 38.487 0.054 0.000 0.912 153 N HN 1.054 nan 8.380 nan 0.000 0.556 154 G N -0.329 108.481 108.800 0.017 0.000 2.196 154 G HA2 -0.303 3.657 3.960 0.000 0.000 0.268 154 G HA3 -0.303 3.657 3.960 0.000 0.000 0.268 154 G C 0.232 175.100 174.900 -0.054 0.000 0.975 154 G CA 0.724 45.815 45.100 -0.015 0.000 0.648 154 G HN 0.515 nan 8.290 nan 0.000 0.538 155 I N 0.632 121.171 120.570 -0.051 0.000 2.377 155 I HA 0.512 4.683 4.170 0.000 0.000 0.293 155 I C 0.180 176.140 176.117 -0.262 0.000 0.987 155 I CA -1.586 59.590 61.300 -0.208 0.000 1.185 155 I CB 1.363 39.182 38.000 -0.301 0.000 1.341 155 I HN 0.104 nan 8.210 nan 0.000 0.455 156 L N 8.492 129.489 121.223 -0.377 0.000 2.265 156 L HA 0.394 4.734 4.340 0.000 0.000 0.288 156 L C -1.383 175.142 176.870 -0.575 0.000 1.058 156 L CA 0.087 54.710 54.840 -0.363 0.000 0.809 156 L CB 0.267 42.090 42.059 -0.393 0.000 1.179 156 L HN 0.276 nan 8.230 nan 0.000 0.429 157 Y N 4.890 125.042 120.300 -0.247 0.000 2.352 157 Y HA 0.473 5.023 4.550 0.000 0.000 0.339 157 Y C -0.566 175.197 175.900 -0.228 0.000 0.992 157 Y CA -0.320 57.653 58.100 -0.213 0.000 1.100 157 Y CB 1.411 39.846 38.460 -0.042 0.000 1.192 157 Y HN 0.440 nan 8.280 nan 0.000 0.458 158 F N 2.908 122.911 119.950 0.089 0.000 2.405 158 F HA 0.341 4.868 4.527 0.000 0.000 0.355 158 F C 0.883 176.935 175.800 0.421 0.000 1.121 158 F CA -0.432 57.631 58.000 0.105 0.000 1.112 158 F CB 1.127 39.873 39.000 -0.424 0.000 1.126 158 F HN 0.424 nan 8.300 nan 0.000 0.481 159 V N 1.499 121.805 119.914 0.654 0.000 3.497 159 V HA 0.346 4.466 4.120 0.000 0.000 0.272 159 V C -0.899 175.533 176.094 0.563 0.000 1.474 159 V CA -0.153 62.455 62.300 0.513 0.000 1.025 159 V CB -0.198 31.699 31.823 0.124 0.000 0.820 159 V HN 0.627 nan 8.190 nan 0.000 0.437 160 Y N 0.808 121.389 120.300 0.469 0.000 2.513 160 Y HA 0.754 5.305 4.550 0.000 0.000 0.340 160 Y C -0.976 175.129 175.900 0.341 0.000 1.055 160 Y CA -1.129 57.168 58.100 0.329 0.000 1.020 160 Y CB 2.303 40.859 38.460 0.160 0.000 1.301 160 Y HN 0.214 nan 8.280 nan 0.000 0.453 161 M N 6.055 125.375 119.600 -0.467 0.000 2.165 161 M HA 0.322 4.802 4.480 0.000 0.000 0.283 161 M C -1.937 174.010 176.300 -0.588 0.000 0.978 161 M CA -0.692 54.392 55.300 -0.360 0.000 0.948 161 M CB 0.819 33.140 32.600 -0.465 0.000 1.599 161 M HN 0.935 nan 8.290 nan 0.000 0.450 162 H N 3.387 122.196 119.070 -0.436 0.000 2.886 162 H HA 0.189 4.746 4.556 0.000 0.000 0.329 162 H C -0.168 174.997 175.328 -0.270 0.000 1.044 162 H CA 1.330 57.156 56.048 -0.370 0.000 1.456 162 H CB 0.578 30.043 29.762 -0.496 0.000 1.464 162 H HN 0.714 nan 8.280 nan 0.000 0.573 163 H N 4.188 122.793 119.070 -0.775 0.000 2.326 163 H HA 0.137 4.694 4.556 0.000 0.000 0.272 163 H C 0.089 175.156 175.328 -0.434 0.000 0.949 163 H CA 0.710 56.511 56.048 -0.412 0.000 1.175 163 H CB 0.768 30.407 29.762 -0.205 0.000 1.462 163 H HN 0.450 nan 8.280 nan 0.000 0.514 164 L N -0.547 120.427 121.223 -0.416 0.000 2.801 164 L HA 0.530 4.870 4.340 0.000 0.000 0.264 164 L C -0.928 175.967 176.870 0.042 0.000 1.086 164 L CA -0.818 53.911 54.840 -0.185 0.000 0.920 164 L CB 2.369 44.378 42.059 -0.083 0.000 1.529 164 L HN 0.061 nan 8.230 nan 0.000 0.399 165 E N 0.830 121.112 120.200 0.137 0.000 2.191 165 E HA 0.596 4.947 4.350 0.000 0.000 0.263 165 E C -1.100 175.515 176.600 0.026 0.000 0.881 165 E CA -0.700 55.815 56.400 0.192 0.000 0.757 165 E CB 1.969 31.848 29.700 0.298 0.000 1.147 165 E HN 0.628 nan 8.360 nan 0.000 0.414 166 L N 2.966 124.156 121.223 -0.056 0.000 2.472 166 L HA 0.192 4.532 4.340 0.000 0.000 0.260 166 L C 1.838 178.675 176.870 -0.055 0.000 1.209 166 L CA 0.287 55.074 54.840 -0.089 0.000 0.817 166 L CB 0.508 42.465 42.059 -0.170 0.000 1.106 166 L HN 0.904 nan 8.230 nan 0.000 0.479 167 G N 0.808 109.585 108.800 -0.039 0.000 2.475 167 G HA2 -0.305 3.656 3.960 0.000 0.000 0.220 167 G HA3 -0.305 3.656 3.960 0.000 0.000 0.220 167 G C 1.063 175.945 174.900 -0.030 0.000 1.125 167 G CA 0.971 46.057 45.100 -0.023 0.000 0.755 167 G HN 0.845 nan 8.290 nan 0.000 0.565 168 N N 0.165 118.838 118.700 -0.045 0.000 2.461 168 N HA 0.221 4.961 4.740 0.000 0.000 0.188 168 N C 1.499 176.967 175.510 -0.069 0.000 1.134 168 N CA 0.905 53.927 53.050 -0.047 0.000 0.878 168 N CB -0.196 38.265 38.487 -0.043 0.000 0.972 168 N HN 0.557 nan 8.380 nan 0.000 0.456 169 G N -1.306 107.442 108.800 -0.087 0.000 2.175 169 G HA2 -0.270 3.690 3.960 0.000 0.000 0.244 169 G HA3 -0.270 3.690 3.960 0.000 0.000 0.244 169 G C -0.116 174.606 174.900 -0.297 0.000 0.982 169 G CA 0.253 45.270 45.100 -0.139 0.000 0.641 169 G HN 0.449 nan 8.290 nan 0.000 0.527 170 S N 0.263 115.824 115.700 -0.231 0.000 2.580 170 S HA 0.508 4.978 4.470 0.000 0.000 0.274 170 S C 0.047 174.502 174.600 -0.240 0.000 1.329 170 S CA -0.259 57.796 58.200 -0.242 0.000 1.036 170 S CB 0.441 63.559 63.200 -0.137 0.000 0.919 170 S HN 0.479 nan 8.310 nan 0.000 0.515 171 H N 0.316 119.476 119.070 0.151 0.000 2.517 171 H HA 0.499 5.056 4.556 0.000 0.000 0.317 171 H C -0.628 174.858 175.328 0.263 0.000 1.080 171 H CA -0.629 55.595 56.048 0.292 0.000 1.301 171 H CB 0.873 30.914 29.762 0.465 0.000 1.425 171 H HN 0.202 nan 8.280 nan 0.000 0.471 172 V N 3.253 123.366 119.914 0.332 0.000 2.495 172 V HA 0.673 4.793 4.120 0.000 0.000 0.298 172 V C 0.510 176.725 176.094 0.202 0.000 1.031 172 V CA -0.364 62.065 62.300 0.215 0.000 0.871 172 V CB 1.615 33.417 31.823 -0.035 0.000 0.988 172 V HN 0.996 nan 8.190 nan 0.000 0.432 173 G N 2.717 111.675 108.800 0.263 0.000 2.788 173 G HA2 0.799 4.759 3.960 0.000 0.000 0.293 173 G HA3 0.799 4.759 3.960 0.000 0.000 0.293 173 G C -0.823 174.060 174.900 -0.029 0.000 1.392 173 G CA -0.024 44.997 45.100 -0.131 0.000 0.810 173 G HN 0.901 nan 8.290 nan 0.000 0.508 174 S N -0.948 114.636 115.700 -0.194 0.000 2.709 174 S HA 0.720 5.190 4.470 0.000 0.000 0.302 174 S C -0.281 174.217 174.600 -0.169 0.000 1.127 174 S CA -0.740 57.347 58.200 -0.188 0.000 0.905 174 S CB 1.848 64.828 63.200 -0.366 0.000 1.151 174 S HN 1.032 nan 8.310 nan 0.000 0.510 175 N N -0.470 118.040 118.700 -0.316 0.000 2.476 175 N HA 0.370 5.110 4.740 0.000 0.000 0.287 175 N C -0.380 174.962 175.510 -0.280 0.000 1.262 175 N CA -1.050 51.915 53.050 -0.142 0.000 0.980 175 N CB -0.588 37.790 38.487 -0.183 0.000 1.163 175 N HN 0.544 nan 8.380 nan 0.000 0.592 176 F N -1.016 118.953 119.950 0.031 0.000 2.773 176 F HA 0.223 4.750 4.527 0.000 0.000 0.304 176 F C 1.431 177.084 175.800 -0.245 0.000 1.129 176 F CA 0.095 58.028 58.000 -0.111 0.000 1.378 176 F CB 0.013 38.930 39.000 -0.137 0.000 1.095 176 F HN 0.412 nan 8.300 nan 0.000 0.565 177 E N -0.190 119.950 120.200 -0.100 0.000 2.479 177 E HA 0.148 4.499 4.350 0.000 0.000 0.193 177 E C 1.894 178.407 176.600 -0.146 0.000 1.049 177 E CA 0.620 56.947 56.400 -0.120 0.000 0.870 177 E CB 0.030 29.676 29.700 -0.090 0.000 0.944 177 E HN 0.369 nan 8.360 nan 0.000 0.492 178 G N 2.053 110.739 108.800 -0.190 0.000 2.143 178 G HA2 -0.289 3.671 3.960 0.000 0.000 0.249 178 G HA3 -0.289 3.671 3.960 0.000 0.000 0.249 178 G C -0.110 174.651 174.900 -0.232 0.000 0.981 178 G CA 0.162 45.139 45.100 -0.205 0.000 0.665 178 G HN 0.301 nan 8.290 nan 0.000 0.528 179 E N -0.284 119.766 120.200 -0.251 0.000 2.200 179 E HA 0.560 4.910 4.350 0.000 0.000 0.283 179 E C 0.336 176.739 176.600 -0.328 0.000 1.015 179 E CA -0.794 55.447 56.400 -0.265 0.000 0.819 179 E CB 1.089 30.638 29.700 -0.253 0.000 1.081 179 E HN 0.246 nan 8.360 nan 0.000 0.397 180 M N 3.448 122.885 119.600 -0.271 0.000 2.188 180 M HA 0.131 4.611 4.480 0.000 0.000 0.354 180 M C -1.240 174.999 176.300 -0.102 0.000 1.342 180 M CA -0.034 55.139 55.300 -0.211 0.000 1.117 180 M CB 0.157 32.656 32.600 -0.169 0.000 1.670 180 M HN 0.384 nan 8.290 nan 0.000 0.466 181 Y N 3.816 124.128 120.300 0.020 0.000 2.610 181 Y HA 0.321 4.871 4.550 0.000 0.000 0.332 181 Y C 1.549 177.534 175.900 0.141 0.000 1.201 181 Y CA 1.359 59.517 58.100 0.095 0.000 1.465 181 Y CB 0.454 39.029 38.460 0.193 0.000 1.283 181 Y HN 0.962 nan 8.280 nan 0.000 0.563 182 G N 1.325 110.228 108.800 0.171 0.000 2.267 182 G HA2 -0.209 3.751 3.960 0.000 0.000 0.257 182 G HA3 -0.209 3.751 3.960 0.000 0.000 0.257 182 G C 1.068 175.685 174.900 -0.471 0.000 0.998 182 G CA 0.405 45.449 45.100 -0.093 0.000 0.620 182 G HN 1.868 nan 8.290 nan 0.000 0.529 183 G N -1.603 107.035 108.800 -0.270 0.000 2.159 183 G HA2 -0.233 3.727 3.960 0.000 0.000 0.256 183 G HA3 -0.233 3.727 3.960 0.000 0.000 0.256 183 G C 0.403 175.131 174.900 -0.287 0.000 0.977 183 G CA 0.710 45.647 45.100 -0.272 0.000 0.652 183 G HN 1.437 nan 8.290 nan 0.000 0.531 184 Y N 1.584 121.867 120.300 -0.029 0.000 2.457 184 Y HA 0.391 4.941 4.550 0.000 0.000 0.341 184 Y C 1.269 177.130 175.900 -0.065 0.000 1.240 184 Y CA 0.187 58.268 58.100 -0.031 0.000 1.437 184 Y CB 0.471 38.926 38.460 -0.009 0.000 1.328 184 Y HN 0.502 nan 8.280 nan 0.000 0.588 185 E N 1.211 121.473 120.200 0.104 0.000 2.313 185 E HA 0.139 4.489 4.350 0.000 0.000 0.272 185 E C -0.999 175.623 176.600 0.037 0.000 1.038 185 E CA -0.914 55.505 56.400 0.031 0.000 0.863 185 E CB 0.888 30.607 29.700 0.032 0.000 1.060 185 E HN 0.598 nan 8.360 nan 0.000 0.402 186 D N 3.400 123.805 120.400 0.007 0.000 2.713 186 D HA 0.055 4.695 4.640 0.000 0.000 0.229 186 D C -0.497 175.900 176.300 0.161 0.000 1.136 186 D CA -0.254 53.785 54.000 0.064 0.000 1.010 186 D CB 0.130 40.945 40.800 0.025 0.000 1.084 186 D HN 0.253 nan 8.370 nan 0.000 0.495 187 Q N 0.757 120.610 119.800 0.088 0.000 2.456 187 Q HA 0.349 4.690 4.340 0.000 0.000 0.283 187 Q C -2.504 173.503 176.000 0.010 0.000 1.084 187 Q CA -1.722 54.116 55.803 0.060 0.000 0.801 187 Q CB 2.668 31.437 28.738 0.051 0.000 1.434 187 Q HN 0.144 nan 8.270 nan 0.000 0.419 188 P HA 0.049 nan 4.420 nan 0.000 0.214 188 P C -0.320 176.973 177.300 -0.011 0.000 1.807 188 P CA 0.111 63.196 63.100 -0.026 0.000 0.921 188 P CB -0.094 31.582 31.700 -0.039 0.000 1.835 189 S N -0.194 115.508 115.700 0.002 0.000 2.693 189 S HA 0.467 4.937 4.470 0.000 0.000 0.276 189 S C 0.761 175.368 174.600 0.011 0.000 1.192 189 S CA -0.813 57.392 58.200 0.009 0.000 0.994 189 S CB 0.926 64.138 63.200 0.020 0.000 1.012 189 S HN 0.028 nan 8.310 nan 0.000 0.550 190 M N 1.488 121.096 119.600 0.013 0.000 2.854 190 M HA 0.120 4.600 4.480 0.000 0.000 0.251 190 M C 0.568 176.883 176.300 0.025 0.000 1.301 190 M CA -0.286 55.021 55.300 0.012 0.000 1.059 190 M CB -0.581 32.024 32.600 0.008 0.000 1.419 190 M HN 0.709 nan 8.290 nan 0.000 0.467 191 Q N 1.001 120.827 119.800 0.043 0.000 2.386 191 Q HA 0.316 4.656 4.340 0.000 0.000 0.282 191 Q C -0.875 175.176 176.000 0.084 0.000 1.050 191 Q CA 0.255 56.106 55.803 0.081 0.000 0.918 191 Q CB 0.797 29.619 28.738 0.140 0.000 1.266 191 Q HN 0.468 nan 8.270 nan 0.000 0.423 192 L N 1.809 123.094 121.223 0.105 0.000 2.343 192 L HA 0.216 4.556 4.340 0.000 0.000 0.275 192 L C 1.450 178.435 176.870 0.192 0.000 1.056 192 L CA -0.494 54.404 54.840 0.096 0.000 0.804 192 L CB 1.134 43.231 42.059 0.064 0.000 1.203 192 L HN 0.905 nan 8.230 nan 0.000 0.440 193 E N 1.720 122.002 120.200 0.136 0.000 2.028 193 E HA 0.106 4.456 4.350 0.000 0.000 0.190 193 E C 0.645 177.367 176.600 0.204 0.000 0.984 193 E CA 0.833 57.361 56.400 0.213 0.000 0.800 193 E CB 0.240 29.976 29.700 0.061 0.000 0.758 193 E HN 0.851 nan 8.360 nan 0.000 0.448 194 G N -0.505 108.357 108.800 0.103 0.000 2.555 194 G HA2 -0.171 3.789 3.960 0.000 0.000 0.686 194 G HA3 -0.171 3.789 3.960 0.000 0.000 0.686 194 G C -0.536 174.389 174.900 0.041 0.000 1.275 194 G CA -0.398 44.742 45.100 0.066 0.000 0.871 194 G HN 0.132 nan 8.290 nan 0.000 0.603 195 T N 1.570 116.135 114.554 0.019 0.000 2.867 195 T HA 0.212 4.562 4.350 0.000 0.000 0.297 195 T C 1.003 175.701 174.700 -0.004 0.000 0.989 195 T CA 0.401 62.502 62.100 0.001 0.000 1.159 195 T CB 0.314 69.177 68.868 -0.010 0.000 0.928 195 T HN 0.648 nan 8.240 nan 0.000 0.538 196 N N 2.720 121.408 118.700 -0.020 0.000 2.488 196 N HA 0.198 4.938 4.740 0.000 0.000 0.274 196 N C -1.006 174.458 175.510 -0.077 0.000 1.111 196 N CA -0.381 52.647 53.050 -0.037 0.000 0.974 196 N CB 0.660 39.119 38.487 -0.047 0.000 1.089 196 N HN 0.229 nan 8.380 nan 0.000 0.465 197 V N 5.430 125.297 119.914 -0.078 0.000 2.334 197 V HA 0.245 4.366 4.120 0.000 0.000 0.281 197 V C 0.615 176.605 176.094 -0.173 0.000 1.016 197 V CA -0.750 61.478 62.300 -0.119 0.000 0.832 197 V CB 1.222 33.016 31.823 -0.049 0.000 0.999 197 V HN 0.714 nan 8.190 nan 0.000 0.439 198 M N 2.753 122.123 119.600 -0.383 0.000 2.252 198 M HA 0.117 4.597 4.480 0.000 0.000 0.333 198 M C 0.759 176.947 176.300 -0.186 0.000 1.111 198 M CA 0.620 55.662 55.300 -0.429 0.000 1.140 198 M CB 0.802 32.793 32.600 -1.016 0.000 1.538 198 M HN 0.656 nan 8.290 nan 0.000 0.448 199 S N 1.525 117.208 115.700 -0.030 0.000 2.400 199 S HA 0.147 4.617 4.470 0.000 0.000 0.295 199 S C 1.059 175.799 174.600 0.234 0.000 1.113 199 S CA -0.567 57.698 58.200 0.109 0.000 1.064 199 S CB 0.454 63.715 63.200 0.102 0.000 0.990 199 S HN 0.665 nan 8.310 nan 0.000 0.502 200 S N 4.526 120.443 115.700 0.363 0.000 2.370 200 S HA -0.118 4.352 4.470 0.000 0.000 0.226 200 S C 1.320 176.092 174.600 0.287 0.000 1.033 200 S CA 1.563 60.039 58.200 0.460 0.000 1.011 200 S CB -0.453 63.093 63.200 0.576 0.000 0.852 200 S HN 0.823 nan 8.310 nan 0.000 0.457 201 D N 1.589 122.175 120.400 0.310 0.000 2.116 201 D HA -0.096 4.544 4.640 0.000 0.000 0.193 201 D C 1.806 178.350 176.300 0.407 0.000 0.998 201 D CA 1.086 55.346 54.000 0.433 0.000 0.836 201 D CB -0.584 40.441 40.800 0.376 0.000 0.951 201 D HN 0.245 nan 8.370 nan 0.000 0.449 202 N N -0.215 118.663 118.700 0.297 0.000 2.142 202 N HA -0.091 4.649 4.740 0.000 0.000 0.186 202 N C 1.946 177.634 175.510 0.297 0.000 1.023 202 N CA 0.406 53.625 53.050 0.282 0.000 0.852 202 N CB -0.449 38.156 38.487 0.197 0.000 0.998 202 N HN 0.091 nan 8.380 nan 0.000 0.424 203 V N 0.453 120.524 119.914 0.262 0.000 2.358 203 V HA -0.135 3.985 4.120 0.000 0.000 0.246 203 V C 2.318 178.523 176.094 0.185 0.000 1.047 203 V CA 1.038 63.502 62.300 0.273 0.000 1.035 203 V CB -0.500 31.516 31.823 0.322 0.000 0.658 203 V HN 0.076 nan 8.190 nan 0.000 0.452 204 V N 0.428 120.371 119.914 0.049 0.000 2.407 204 V HA -0.261 3.859 4.120 0.000 0.000 0.248 204 V C 2.704 178.819 176.094 0.034 0.000 1.055 204 V CA 1.978 64.165 62.300 -0.188 0.000 1.049 204 V CB -1.117 30.324 31.823 -0.636 0.000 0.662 204 V HN 0.561 nan 8.190 nan 0.000 0.455 205 A N -0.308 122.703 122.820 0.318 0.000 1.877 205 A HA -0.241 4.079 4.320 0.000 0.000 0.216 205 A C 2.111 179.868 177.584 0.289 0.000 1.186 205 A CA 1.981 54.280 52.037 0.437 0.000 0.620 205 A CB -0.730 18.535 19.000 0.441 0.000 0.822 205 A HN 0.523 nan 8.150 nan 0.000 0.443 206 F N 0.768 120.773 119.950 0.092 0.000 2.126 206 F HA -0.159 4.368 4.527 0.000 0.000 0.299 206 F C 1.854 177.611 175.800 -0.073 0.000 1.096 206 F CA 1.698 59.688 58.000 -0.017 0.000 1.255 206 F CB -0.327 38.691 39.000 0.029 0.000 0.997 206 F HN 0.144 nan 8.300 nan 0.000 0.479 207 L N -1.393 119.690 121.223 -0.233 0.000 2.093 207 L HA -0.243 4.097 4.340 0.000 0.000 0.208 207 L C 2.374 179.094 176.870 -0.251 0.000 1.085 207 L CA 1.381 55.938 54.840 -0.472 0.000 0.755 207 L CB -1.035 40.721 42.059 -0.505 0.000 0.904 207 L HN 0.157 nan 8.230 nan 0.000 0.435 208 Y N -0.054 120.202 120.300 -0.074 0.000 2.181 208 Y HA -0.279 4.271 4.550 0.000 0.000 0.288 208 Y C 2.701 178.584 175.900 -0.029 0.000 1.146 208 Y CA 0.898 58.996 58.100 -0.004 0.000 1.164 208 Y CB -0.250 38.248 38.460 0.063 0.000 0.982 208 Y HN 0.166 nan 8.280 nan 0.000 0.515 209 A N 0.145 123.004 122.820 0.065 0.000 1.908 209 A HA -0.243 4.078 4.320 0.000 0.000 0.218 209 A C 2.373 179.893 177.584 -0.106 0.000 1.181 209 A CA 1.905 53.913 52.037 -0.048 0.000 0.627 209 A CB -1.232 17.675 19.000 -0.154 0.000 0.818 209 A HN 0.449 nan 8.150 nan 0.000 0.445 210 A N -0.540 122.157 122.820 -0.206 0.000 1.933 210 A HA 0.009 4.329 4.320 0.000 0.000 0.218 210 A C 2.183 179.775 177.584 0.015 0.000 1.175 210 A CA 1.396 53.353 52.037 -0.133 0.000 0.628 210 A CB -0.516 18.351 19.000 -0.223 0.000 0.814 210 A HN 0.478 nan 8.150 nan 0.000 0.444 211 L N -0.628 120.633 121.223 0.062 0.000 1.994 211 L HA -0.168 4.172 4.340 0.000 0.000 0.208 211 L C 2.458 179.346 176.870 0.031 0.000 1.071 211 L CA 1.427 56.288 54.840 0.034 0.000 0.745 211 L CB -0.491 41.619 42.059 0.085 0.000 0.892 211 L HN 0.361 nan 8.230 nan 0.000 0.431 212 I N -0.044 120.565 120.570 0.064 0.000 2.335 212 I HA -0.333 3.837 4.170 0.000 0.000 0.251 212 I C 2.154 178.267 176.117 -0.005 0.000 1.129 212 I CA 1.248 62.575 61.300 0.046 0.000 1.402 212 I CB -0.402 37.625 38.000 0.045 0.000 1.069 212 I HN 0.412 nan 8.210 nan 0.000 0.424 213 N N 0.522 119.211 118.700 -0.019 0.000 2.461 213 N HA -0.053 4.687 4.740 0.000 0.000 0.188 213 N C 1.331 176.836 175.510 -0.009 0.000 1.134 213 N CA 0.955 53.991 53.050 -0.024 0.000 0.878 213 N CB 0.528 38.995 38.487 -0.033 0.000 0.972 213 N HN 0.489 nan 8.380 nan 0.000 0.456 214 G N 0.629 109.423 108.800 -0.010 0.000 2.213 214 G HA2 -0.203 3.757 3.960 0.000 0.000 0.226 214 G HA3 -0.203 3.757 3.960 0.000 0.000 0.226 214 G C -0.312 174.575 174.900 -0.021 0.000 0.992 214 G CA -0.304 44.788 45.100 -0.014 0.000 0.632 214 G HN 0.445 nan 8.290 nan 0.000 0.511 215 E N 0.368 120.564 120.200 -0.006 0.000 2.289 215 E HA 0.547 4.897 4.350 0.000 0.000 0.278 215 E C 1.002 177.445 176.600 -0.262 0.000 1.032 215 E CA -0.105 56.298 56.400 0.005 0.000 0.854 215 E CB 0.447 30.244 29.700 0.162 0.000 1.046 215 E HN 0.639 nan 8.360 nan 0.000 0.409 216 R N 2.766 123.034 120.500 -0.387 0.000 2.504 216 R HA 0.086 4.426 4.340 0.000 0.000 0.396 216 R C 1.116 176.984 176.300 -0.720 0.000 0.896 216 R CA -0.458 55.185 56.100 -0.761 0.000 1.152 216 R CB -0.307 29.746 30.300 -0.412 0.000 1.681 216 R HN 0.674 nan 8.270 nan 0.000 0.537 217 W N 1.618 122.637 121.300 -0.469 0.000 2.387 217 W HA -0.115 4.545 4.660 0.000 0.000 0.272 217 W C 0.407 176.771 176.519 -0.258 0.000 1.224 217 W CA 0.528 57.711 57.345 -0.269 0.000 1.210 217 W CB -0.632 28.757 29.460 -0.119 0.000 1.125 217 W HN 0.141 nan 8.180 nan 0.000 0.572 218 F N 0.906 120.328 119.950 -0.879 0.000 2.797 218 F HA 0.433 4.960 4.527 0.000 0.000 0.302 218 F C 0.360 175.890 175.800 -0.450 0.000 1.130 218 F CA -0.861 56.609 58.000 -0.883 0.000 1.387 218 F CB -1.395 36.775 39.000 -1.383 0.000 1.107 218 F HN -0.341 nan 8.300 nan 0.000 0.577 219 V N 2.484 122.068 119.914 -0.550 0.000 2.383 219 V HA 0.366 4.486 4.120 0.000 0.000 0.275 219 V C 0.556 176.535 176.094 -0.192 0.000 1.036 219 V CA -0.069 62.043 62.300 -0.314 0.000 0.889 219 V CB 0.778 32.380 31.823 -0.368 0.000 0.985 219 V HN 0.521 nan 8.190 nan 0.000 0.459 220 T N 0.872 115.351 114.554 -0.125 0.000 2.780 220 T HA 0.294 4.645 4.350 0.000 0.000 0.263 220 T C 0.700 175.354 174.700 -0.076 0.000 0.993 220 T CA -0.526 61.524 62.100 -0.083 0.000 1.010 220 T CB 1.009 69.843 68.868 -0.057 0.000 1.642 220 T HN 0.425 nan 8.240 nan 0.000 0.587 221 N N 0.811 119.477 118.700 -0.056 0.000 2.280 221 N HA 0.133 4.873 4.740 0.000 0.000 0.192 221 N C -0.150 175.331 175.510 -0.049 0.000 1.109 221 N CA -0.024 52.996 53.050 -0.050 0.000 0.855 221 N CB 0.322 38.786 38.487 -0.038 0.000 0.974 221 N HN 0.746 nan 8.380 nan 0.000 0.482 222 T N -1.561 112.959 114.554 -0.056 0.000 2.867 222 T HA 0.568 4.918 4.350 0.000 0.000 0.282 222 T C 0.049 174.707 174.700 -0.071 0.000 1.000 222 T CA -0.562 61.504 62.100 -0.056 0.000 1.042 222 T CB 2.291 71.125 68.868 -0.056 0.000 0.973 222 T HN -0.251 nan 8.240 nan 0.000 0.465 223 S N 1.511 117.173 115.700 -0.063 0.000 2.709 223 S HA 0.793 5.263 4.470 0.000 0.000 0.302 223 S C -0.953 173.609 174.600 -0.064 0.000 1.127 223 S CA -1.053 57.104 58.200 -0.071 0.000 0.905 223 S CB 1.713 64.880 63.200 -0.055 0.000 1.151 223 S HN 0.950 nan 8.310 nan 0.000 0.510 224 M N 2.394 121.956 119.600 -0.064 0.000 2.277 224 M HA 0.382 4.862 4.480 0.000 0.000 0.282 224 M C -0.545 175.750 176.300 -0.008 0.000 1.074 224 M CA -0.415 54.864 55.300 -0.036 0.000 0.954 224 M CB 1.712 34.282 32.600 -0.049 0.000 1.672 224 M HN 0.815 nan 8.290 nan 0.000 0.471 225 S N 3.095 118.806 115.700 0.018 0.000 2.584 225 S HA 0.125 4.595 4.470 0.000 0.000 0.270 225 S C 0.851 175.498 174.600 0.078 0.000 1.346 225 S CA -0.651 57.571 58.200 0.036 0.000 1.018 225 S CB 0.969 64.191 63.200 0.038 0.000 0.899 225 S HN 0.854 nan 8.310 nan 0.000 0.542 226 L N 1.066 122.335 121.223 0.076 0.000 2.012 226 L HA -0.090 4.251 4.340 0.000 0.000 0.210 226 L C 2.461 179.425 176.870 0.156 0.000 1.073 226 L CA 1.975 56.886 54.840 0.119 0.000 0.748 226 L CB -1.213 40.904 42.059 0.097 0.000 0.891 226 L HN 0.783 nan 8.230 nan 0.000 0.431 227 E N -0.446 119.820 120.200 0.109 0.000 2.051 227 E HA -0.160 4.190 4.350 0.000 0.000 0.192 227 E C 2.277 178.940 176.600 0.105 0.000 0.991 227 E CA 1.487 57.946 56.400 0.099 0.000 0.799 227 E CB -0.528 29.214 29.700 0.070 0.000 0.748 227 E HN 0.528 nan 8.360 nan 0.000 0.449 228 S N 0.528 116.288 115.700 0.100 0.000 2.368 228 S HA -0.165 4.305 4.470 0.000 0.000 0.225 228 S C 1.838 176.515 174.600 0.129 0.000 1.030 228 S CA 1.116 59.373 58.200 0.095 0.000 0.999 228 S CB -0.439 62.802 63.200 0.068 0.000 0.844 228 S HN 0.348 nan 8.310 nan 0.000 0.459 229 Y N 3.109 123.441 120.300 0.054 0.000 2.181 229 Y HA -0.170 4.380 4.550 0.000 0.000 0.288 229 Y C 2.021 178.031 175.900 0.184 0.000 1.146 229 Y CA 1.606 59.753 58.100 0.079 0.000 1.164 229 Y CB -0.518 37.943 38.460 0.001 0.000 0.982 229 Y HN 0.175 nan 8.280 nan 0.000 0.515 230 N N -0.625 118.175 118.700 0.166 0.000 2.223 230 N HA -0.149 4.591 4.740 0.000 0.000 0.185 230 N C 1.733 177.256 175.510 0.022 0.000 1.016 230 N CA 1.862 54.973 53.050 0.103 0.000 0.863 230 N CB -0.629 37.954 38.487 0.160 0.000 0.983 230 N HN 0.395 nan 8.380 nan 0.000 0.429 231 T N -0.590 113.989 114.554 0.042 0.000 2.857 231 T HA -0.110 4.240 4.350 0.000 0.000 0.266 231 T C 1.503 176.200 174.700 -0.004 0.000 1.048 231 T CA 0.681 62.795 62.100 0.024 0.000 1.139 231 T CB -0.223 68.672 68.868 0.045 0.000 0.874 231 T HN 0.434 nan 8.240 nan 0.000 0.455 232 W N 2.015 123.201 121.300 -0.190 0.000 2.381 232 W HA -0.008 4.652 4.660 0.000 0.000 0.301 232 W C 2.500 178.844 176.519 -0.291 0.000 1.205 232 W CA 1.133 58.337 57.345 -0.235 0.000 1.285 232 W CB -0.447 28.837 29.460 -0.292 0.000 1.133 232 W HN 0.221 nan 8.180 nan 0.000 0.521 233 A N 0.720 123.413 122.820 -0.212 0.000 1.883 233 A HA -0.241 4.079 4.320 0.000 0.000 0.217 233 A C 1.923 179.403 177.584 -0.173 0.000 1.186 233 A CA 2.095 53.987 52.037 -0.241 0.000 0.624 233 A CB -0.856 18.059 19.000 -0.143 0.000 0.822 233 A HN 0.368 nan 8.150 nan 0.000 0.444 234 K N -0.561 119.772 120.400 -0.111 0.000 2.360 234 K HA -0.089 4.231 4.320 0.000 0.000 0.201 234 K C 1.273 177.794 176.600 -0.130 0.000 1.046 234 K CA 1.518 57.761 56.287 -0.074 0.000 0.945 234 K CB -0.215 32.265 32.500 -0.033 0.000 0.750 234 K HN 0.732 nan 8.250 nan 0.000 0.464 235 T N -2.813 111.599 114.554 -0.236 0.000 3.129 235 T HA 0.194 4.544 4.350 0.000 0.000 0.267 235 T C 0.539 175.009 174.700 -0.384 0.000 1.018 235 T CA -0.480 61.469 62.100 -0.252 0.000 0.903 235 T CB 0.133 68.872 68.868 -0.215 0.000 1.067 235 T HN -0.030 nan 8.240 nan 0.000 0.549 236 N N 0.765 119.176 118.700 -0.481 0.000 2.301 236 N HA 0.165 4.905 4.740 0.000 0.000 0.247 236 N C -0.485 174.947 175.510 -0.130 0.000 1.347 236 N CA -0.049 52.679 53.050 -0.536 0.000 0.844 236 N CB 1.168 38.776 38.487 -1.465 0.000 1.332 236 N HN 0.209 nan 8.380 nan 0.000 0.494 237 S N 0.370 116.030 115.700 -0.068 0.000 3.698 237 S HA -0.181 4.289 4.470 0.000 0.000 0.338 237 S C -0.544 174.056 174.600 -0.000 0.000 1.089 237 S CA 0.693 58.882 58.200 -0.018 0.000 0.991 237 S CB -1.443 61.728 63.200 -0.048 0.000 0.909 237 S HN 0.370 nan 8.310 nan 0.000 0.485 238 F N 0.922 120.824 119.950 -0.080 0.000 2.577 238 F HA 0.547 5.074 4.527 0.000 0.000 0.318 238 F C 0.914 176.746 175.800 0.054 0.000 1.065 238 F CA -0.346 57.680 58.000 0.043 0.000 0.929 238 F CB 1.378 40.466 39.000 0.147 0.000 1.237 238 F HN 0.085 nan 8.300 nan 0.000 0.468 239 T N -1.385 113.332 114.554 0.270 0.000 2.849 239 T HA 0.358 4.708 4.350 0.000 0.000 0.284 239 T C -0.139 174.728 174.700 0.280 0.000 1.004 239 T CA -0.923 61.303 62.100 0.209 0.000 1.021 239 T CB 0.722 69.694 68.868 0.174 0.000 1.013 239 T HN 0.527 nan 8.240 nan 0.000 0.527 240 E N 0.259 120.588 120.200 0.214 0.000 2.383 240 E HA 0.229 4.579 4.350 0.000 0.000 0.264 240 E C -0.396 176.378 176.600 0.291 0.000 1.050 240 E CA -0.709 55.837 56.400 0.244 0.000 0.896 240 E CB 0.669 30.469 29.700 0.167 0.000 0.982 240 E HN 0.437 nan 8.360 nan 0.000 0.424 241 L N 2.685 124.116 121.223 0.347 0.000 2.410 241 L HA -0.055 4.285 4.340 0.000 0.000 0.273 241 L C 1.407 178.418 176.870 0.236 0.000 1.152 241 L CA 0.611 55.624 54.840 0.288 0.000 0.855 241 L CB 0.971 43.155 42.059 0.208 0.000 1.129 241 L HN 0.656 nan 8.230 nan 0.000 0.463 242 S N 2.098 117.935 115.700 0.228 0.000 2.368 242 S HA -0.034 4.436 4.470 0.000 0.000 0.225 242 S C 0.801 175.491 174.600 0.151 0.000 1.030 242 S CA 0.778 59.077 58.200 0.164 0.000 0.999 242 S CB -0.291 62.987 63.200 0.130 0.000 0.844 242 S HN 0.802 nan 8.310 nan 0.000 0.459 243 S N -1.238 114.581 115.700 0.199 0.000 2.622 243 S HA 0.383 4.853 4.470 0.000 0.000 0.275 243 S C 0.298 175.064 174.600 0.276 0.000 1.112 243 S CA 0.001 58.304 58.200 0.172 0.000 0.837 243 S CB 0.759 64.018 63.200 0.097 0.000 1.082 243 S HN 0.566 nan 8.310 nan 0.000 0.456 244 T N -0.382 114.308 114.554 0.227 0.000 3.081 244 T HA 0.152 4.502 4.350 0.000 0.000 0.255 244 T C 0.816 175.678 174.700 0.271 0.000 1.113 244 T CA 1.011 63.297 62.100 0.309 0.000 1.082 244 T CB -0.346 68.620 68.868 0.164 0.000 0.939 244 T HN 0.494 nan 8.240 nan 0.000 0.506 245 D N 2.326 122.803 120.400 0.130 0.000 2.117 245 D HA 0.047 4.687 4.640 0.000 0.000 0.198 245 D C 2.373 178.647 176.300 -0.043 0.000 0.982 245 D CA 1.359 55.385 54.000 0.043 0.000 0.828 245 D CB -0.607 40.199 40.800 0.010 0.000 0.967 245 D HN 0.575 nan 8.370 nan 0.000 0.464 246 A N -0.094 122.628 122.820 -0.163 0.000 2.139 246 A HA -0.165 4.155 4.320 0.000 0.000 0.221 246 A C 1.343 178.533 177.584 -0.658 0.000 1.159 246 A CA 1.014 52.774 52.037 -0.462 0.000 0.662 246 A CB -0.751 17.842 19.000 -0.679 0.000 0.796 246 A HN 0.235 nan 8.150 nan 0.000 0.463 247 F N -2.004 117.940 119.950 -0.010 0.000 2.682 247 F HA 0.223 4.750 4.527 0.000 0.000 0.308 247 F C 2.155 177.856 175.800 -0.165 0.000 1.093 247 F CA 0.294 58.252 58.000 -0.070 0.000 1.244 247 F CB -0.261 38.773 39.000 0.056 0.000 1.052 247 F HN 0.107 nan 8.300 nan 0.000 0.573 248 S N 0.906 116.609 115.700 0.005 0.000 2.372 248 S HA -0.271 4.199 4.470 0.000 0.000 0.227 248 S C 2.176 176.705 174.600 -0.117 0.000 1.044 248 S CA 1.879 60.056 58.200 -0.038 0.000 1.050 248 S CB -0.189 62.990 63.200 -0.036 0.000 0.901 248 S HN 0.384 nan 8.310 nan 0.000 0.447 249 M N 0.500 120.009 119.600 -0.152 0.000 2.073 249 M HA -0.147 4.333 4.480 0.000 0.000 0.258 249 M C 2.141 178.270 176.300 -0.285 0.000 1.070 249 M CA 1.615 56.788 55.300 -0.211 0.000 1.103 249 M CB -0.685 31.784 32.600 -0.218 0.000 1.321 249 M HN 0.335 nan 8.290 nan 0.000 0.405 250 L N -0.259 120.757 121.223 -0.345 0.000 2.042 250 L HA -0.196 4.144 4.340 0.000 0.000 0.210 250 L C 2.863 179.364 176.870 -0.615 0.000 1.076 250 L CA 1.272 55.781 54.840 -0.552 0.000 0.749 250 L CB -1.029 40.481 42.059 -0.915 0.000 0.893 250 L HN 0.330 nan 8.230 nan 0.000 0.432 251 A N 0.065 122.583 122.820 -0.503 0.000 1.902 251 A HA -0.149 4.171 4.320 0.000 0.000 0.217 251 A C 2.550 180.087 177.584 -0.078 0.000 1.181 251 A CA 1.725 53.671 52.037 -0.151 0.000 0.623 251 A CB -0.697 18.302 19.000 -0.002 0.000 0.818 251 A HN 0.400 nan 8.150 nan 0.000 0.443 252 A N -0.295 122.456 122.820 -0.115 0.000 1.902 252 A HA -0.154 4.166 4.320 0.000 0.000 0.217 252 A C 2.120 179.650 177.584 -0.089 0.000 1.181 252 A CA 1.907 53.890 52.037 -0.090 0.000 0.623 252 A CB -0.380 18.556 19.000 -0.107 0.000 0.818 252 A HN 0.540 nan 8.150 nan 0.000 0.443 253 K N -0.754 119.566 120.400 -0.133 0.000 2.062 253 K HA -0.070 4.250 4.320 0.000 0.000 0.205 253 K C 2.049 178.649 176.600 0.000 0.000 1.051 253 K CA 1.686 57.918 56.287 -0.092 0.000 0.941 253 K CB -0.193 32.197 32.500 -0.183 0.000 0.719 253 K HN 0.686 nan 8.250 nan 0.000 0.440 254 T N -3.148 111.421 114.554 0.025 0.000 3.081 254 T HA 0.151 4.501 4.350 0.000 0.000 0.255 254 T C 1.452 176.185 174.700 0.055 0.000 1.113 254 T CA 0.441 62.589 62.100 0.080 0.000 1.082 254 T CB 0.353 69.333 68.868 0.188 0.000 0.939 254 T HN 0.317 nan 8.240 nan 0.000 0.506 255 G N 1.145 109.966 108.800 0.035 0.000 2.155 255 G HA2 -0.214 3.746 3.960 0.000 0.000 0.257 255 G HA3 -0.214 3.746 3.960 0.000 0.000 0.257 255 G C -0.153 174.769 174.900 0.037 0.000 0.983 255 G CA 0.035 45.148 45.100 0.022 0.000 0.676 255 G HN 0.627 nan 8.290 nan 0.000 0.528 256 Q N 0.759 120.615 119.800 0.094 0.000 2.322 256 Q HA 0.558 4.899 4.340 0.000 0.000 0.265 256 Q C 0.583 176.669 176.000 0.142 0.000 0.985 256 Q CA 0.182 56.035 55.803 0.084 0.000 0.849 256 Q CB 1.751 30.520 28.738 0.052 0.000 1.274 256 Q HN 0.710 nan 8.270 nan 0.000 0.449 257 S N 0.240 115.977 115.700 0.061 0.000 2.579 257 S HA 0.149 4.619 4.470 0.000 0.000 0.275 257 S C 1.326 175.960 174.600 0.057 0.000 1.345 257 S CA -0.631 57.608 58.200 0.065 0.000 1.031 257 S CB 0.753 63.961 63.200 0.014 0.000 0.892 257 S HN 0.382 nan 8.310 nan 0.000 0.529 258 V N 2.105 122.066 119.914 0.079 0.000 2.343 258 V HA -0.153 3.967 4.120 0.000 0.000 0.247 258 V C 2.586 178.591 176.094 -0.147 0.000 1.051 258 V CA 2.332 64.617 62.300 -0.024 0.000 1.036 258 V CB -1.330 30.488 31.823 -0.008 0.000 0.654 258 V HN 0.888 nan 8.190 nan 0.000 0.451 259 E N -0.033 120.115 120.200 -0.088 0.000 2.130 259 E HA -0.203 4.147 4.350 0.000 0.000 0.196 259 E C 2.265 178.787 176.600 -0.129 0.000 0.998 259 E CA 1.019 57.359 56.400 -0.101 0.000 0.806 259 E CB -0.266 29.404 29.700 -0.050 0.000 0.738 259 E HN 0.387 nan 8.360 nan 0.000 0.459 260 K N 0.072 120.402 120.400 -0.118 0.000 2.097 260 K HA -0.048 4.272 4.320 0.000 0.000 0.206 260 K C 2.054 178.544 176.600 -0.183 0.000 1.049 260 K CA 0.859 57.068 56.287 -0.130 0.000 0.933 260 K CB -0.251 32.183 32.500 -0.110 0.000 0.717 260 K HN 0.255 nan 8.250 nan 0.000 0.442 261 L N 0.630 121.702 121.223 -0.251 0.000 2.240 261 L HA -0.064 4.277 4.340 0.000 0.000 0.211 261 L C 2.340 179.000 176.870 -0.351 0.000 1.106 261 L CA 0.472 55.118 54.840 -0.323 0.000 0.793 261 L CB -0.418 41.341 42.059 -0.500 0.000 0.927 261 L HN 0.090 nan 8.230 nan 0.000 0.446 262 L N -0.052 120.946 121.223 -0.375 0.000 2.056 262 L HA -0.236 4.104 4.340 0.000 0.000 0.207 262 L C 2.193 178.890 176.870 -0.287 0.000 1.078 262 L CA 1.598 56.152 54.840 -0.477 0.000 0.749 262 L CB -0.532 41.250 42.059 -0.462 0.000 0.901 262 L HN 0.286 nan 8.230 nan 0.000 0.433 263 D N -0.400 119.866 120.400 -0.224 0.000 2.144 263 D HA -0.166 4.474 4.640 0.000 0.000 0.199 263 D C 2.206 178.366 176.300 -0.233 0.000 0.984 263 D CA 1.275 55.148 54.000 -0.212 0.000 0.834 263 D CB 0.226 40.934 40.800 -0.154 0.000 0.955 263 D HN 0.076 nan 8.370 nan 0.000 0.465 264 S N -0.221 115.351 115.700 -0.213 0.000 2.370 264 S HA -0.132 4.338 4.470 0.000 0.000 0.226 264 S C 1.921 176.388 174.600 -0.222 0.000 1.033 264 S CA 0.625 58.709 58.200 -0.194 0.000 1.011 264 S CB -0.191 62.909 63.200 -0.166 0.000 0.852 264 S HN 0.331 nan 8.310 nan 0.000 0.457 265 I N 1.435 121.851 120.570 -0.257 0.000 2.127 265 I HA -0.131 4.039 4.170 0.000 0.000 0.241 265 I C 2.335 178.239 176.117 -0.356 0.000 1.075 265 I CA 1.156 62.318 61.300 -0.230 0.000 1.334 265 I CB -1.724 36.156 38.000 -0.200 0.000 1.040 265 I HN 0.156 nan 8.210 nan 0.000 0.405 266 V N 1.126 120.656 119.914 -0.640 0.000 2.324 266 V HA -0.286 3.834 4.120 0.000 0.000 0.250 266 V C 2.709 178.618 176.094 -0.309 0.000 1.060 266 V CA 1.897 63.660 62.300 -0.895 0.000 1.042 266 V CB -0.796 30.408 31.823 -1.032 0.000 0.650 266 V HN 0.406 nan 8.190 nan 0.000 0.450 267 R N -0.625 119.760 120.500 -0.191 0.000 2.080 267 R HA 0.097 4.437 4.340 0.000 0.000 0.222 267 R C 2.266 178.597 176.300 0.053 0.000 1.107 267 R CA 0.925 56.997 56.100 -0.047 0.000 0.980 267 R CB -0.288 29.986 30.300 -0.044 0.000 0.879 267 R HN 0.394 nan 8.270 nan 0.000 0.439 268 L N 0.941 122.190 121.223 0.043 0.000 2.201 268 L HA -0.127 4.213 4.340 0.000 0.000 0.212 268 L C 1.973 179.050 176.870 0.345 0.000 1.105 268 L CA 0.882 55.842 54.840 0.200 0.000 0.775 268 L CB -0.439 41.683 42.059 0.105 0.000 0.913 268 L HN 0.223 nan 8.230 nan 0.000 0.440 269 N N 1.241 120.085 118.700 0.240 0.000 2.381 269 N HA -0.204 4.536 4.740 0.000 0.000 0.182 269 N C 1.664 177.336 175.510 0.270 0.000 1.025 269 N CA 0.990 54.228 53.050 0.312 0.000 0.888 269 N CB 0.051 38.768 38.487 0.383 0.000 0.965 269 N HN 0.397 nan 8.380 nan 0.000 0.438 270 K N -1.514 119.021 120.400 0.226 0.000 2.444 270 K HA 0.267 4.587 4.320 0.000 0.000 0.193 270 K C 0.009 176.716 176.600 0.178 0.000 1.024 270 K CA 0.345 56.742 56.287 0.184 0.000 1.077 270 K CB 0.272 32.863 32.500 0.151 0.000 0.833 270 K HN 0.075 nan 8.250 nan 0.000 0.517 271 G N 0.699 109.646 108.800 0.245 0.000 2.521 271 G HA2 -0.015 3.946 3.960 0.000 0.000 0.589 271 G HA3 -0.015 3.946 3.960 0.000 0.000 0.589 271 G C -0.692 174.472 174.900 0.441 0.000 1.501 271 G CA -0.928 44.330 45.100 0.263 0.000 0.887 271 G HN -0.007 nan 8.290 nan 0.000 0.654 272 F N 1.705 121.736 119.950 0.135 0.000 2.748 272 F HA 0.280 4.807 4.527 0.000 0.000 0.299 272 F C 2.314 178.154 175.800 0.066 0.000 1.154 272 F CA 0.910 59.030 58.000 0.201 0.000 1.446 272 F CB -0.020 39.091 39.000 0.185 0.000 1.112 272 F HN 1.644 nan 8.300 nan 0.000 0.584 273 G N 0.382 109.306 108.800 0.207 0.000 2.305 273 G HA2 -0.078 3.882 3.960 0.000 0.000 0.287 273 G HA3 -0.078 3.882 3.960 0.000 0.000 0.287 273 G C 1.352 176.256 174.900 0.006 0.000 1.036 273 G CA 0.434 45.578 45.100 0.074 0.000 0.887 273 G HN 1.169 nan 8.290 nan 0.000 0.505 274 G N -1.882 106.944 108.800 0.043 0.000 2.199 274 G HA2 -0.280 3.680 3.960 0.000 0.000 0.254 274 G HA3 -0.280 3.680 3.960 0.000 0.000 0.254 274 G C 0.679 175.556 174.900 -0.039 0.000 0.982 274 G CA 1.078 46.178 45.100 -0.002 0.000 0.632 274 G HN 0.957 nan 8.290 nan 0.000 0.529 275 R N 0.340 120.779 120.500 -0.103 0.000 2.541 275 R HA 0.682 5.022 4.340 0.000 0.000 0.254 275 R C 0.433 176.804 176.300 0.119 0.000 1.130 275 R CA 0.376 56.324 56.100 -0.255 0.000 1.152 275 R CB 0.765 30.458 30.300 -1.012 0.000 1.222 275 R HN 0.456 nan 8.270 nan 0.000 0.579 276 T N -2.261 112.391 114.554 0.163 0.000 2.896 276 T HA 0.599 4.949 4.350 0.000 0.000 0.297 276 T C -0.229 174.824 174.700 0.587 0.000 1.108 276 T CA -0.810 61.566 62.100 0.460 0.000 1.004 276 T CB 1.240 70.285 68.868 0.295 0.000 1.159 276 T HN 0.366 nan 8.240 nan 0.000 0.499 277 I N 2.819 123.783 120.570 0.656 0.000 2.411 277 I HA 0.339 4.509 4.170 0.000 0.000 0.284 277 I C 0.052 176.412 176.117 0.406 0.000 1.012 277 I CA -0.983 60.598 61.300 0.468 0.000 1.119 277 I CB 1.249 39.420 38.000 0.285 0.000 1.261 277 I HN 0.779 nan 8.210 nan 0.000 0.448 278 L N 5.411 126.781 121.223 0.244 0.000 3.717 278 L HA -0.329 4.011 4.340 0.000 0.000 0.411 278 L C 0.927 177.957 176.870 0.268 0.000 1.233 278 L CA 0.462 55.416 54.840 0.189 0.000 0.917 278 L CB -1.839 40.291 42.059 0.119 0.000 1.902 278 L HN 0.965 nan 8.230 nan 0.000 0.894 279 S N -3.794 112.070 115.700 0.274 0.000 2.857 279 S HA -0.273 4.197 4.470 0.000 0.000 0.268 279 S C 0.141 174.944 174.600 0.339 0.000 1.297 279 S CA 1.559 59.909 58.200 0.251 0.000 1.280 279 S CB -1.099 62.211 63.200 0.183 0.000 1.562 279 S HN 0.674 nan 8.310 nan 0.000 0.661 280 Y N 0.884 121.343 120.300 0.264 0.000 2.320 280 Y HA 0.511 5.061 4.550 0.000 0.000 0.324 280 Y C 1.331 177.380 175.900 0.248 0.000 1.190 280 Y CA 0.005 58.240 58.100 0.225 0.000 1.215 280 Y CB 1.195 39.812 38.460 0.263 0.000 1.221 280 Y HN 0.096 nan 8.280 nan 0.000 0.486 281 G N 1.656 110.269 108.800 -0.312 0.000 3.337 281 G HA2 0.259 4.219 3.960 0.000 0.000 0.246 281 G HA3 0.259 4.219 3.960 0.000 0.000 0.246 281 G C -0.700 173.630 174.900 -0.950 0.000 1.131 281 G CA 0.470 45.374 45.100 -0.327 0.000 0.773 281 G HN 0.557 nan 8.290 nan 0.000 0.544 282 S N -1.067 113.888 115.700 -1.241 0.000 2.611 282 S HA 0.519 4.989 4.470 0.000 0.000 0.268 282 S C -0.669 173.631 174.600 -0.500 0.000 1.156 282 S CA -0.933 56.467 58.200 -1.333 0.000 0.817 282 S CB 0.950 63.695 63.200 -0.757 0.000 1.122 282 S HN 0.041 nan 8.310 nan 0.000 0.466 283 L N 1.021 122.178 121.223 -0.110 0.000 2.540 283 L HA 0.233 4.573 4.340 0.000 0.000 0.276 283 L C 0.333 177.263 176.870 0.099 0.000 1.212 283 L CA -0.298 54.689 54.840 0.245 0.000 0.893 283 L CB 0.101 42.363 42.059 0.339 0.000 1.138 283 L HN 0.857 nan 8.230 nan 0.000 0.491 284 C N 4.434 123.589 119.300 -0.241 0.000 2.322 284 C HA 0.415 4.875 4.460 0.000 0.000 0.324 284 C C 0.466 175.277 174.990 -0.297 0.000 1.284 284 C CA -0.622 58.119 59.018 -0.462 0.000 1.606 284 C CB 0.540 27.539 27.740 -1.235 0.000 2.251 284 C HN 0.920 nan 8.230 nan 0.000 0.502 285 D N 3.388 123.724 120.400 -0.106 0.000 2.696 285 D HA 0.086 4.726 4.640 0.000 0.000 0.269 285 D C 0.727 177.016 176.300 -0.018 0.000 1.319 285 D CA -0.041 53.962 54.000 0.005 0.000 0.826 285 D CB -0.062 40.749 40.800 0.019 0.000 1.086 285 D HN 0.668 nan 8.370 nan 0.000 0.481 286 E N -0.168 119.983 120.200 -0.082 0.000 2.371 286 E HA 0.063 4.413 4.350 0.000 0.000 0.194 286 E C -0.206 176.169 176.600 -0.375 0.000 1.012 286 E CA 0.341 56.570 56.400 -0.285 0.000 0.860 286 E CB 0.242 29.634 29.700 -0.514 0.000 0.811 286 E HN 0.330 nan 8.360 nan 0.000 0.502 287 F N 1.248 121.189 119.950 -0.015 0.000 2.427 287 F HA 0.175 4.703 4.527 0.000 0.000 0.346 287 F C 1.060 176.914 175.800 0.090 0.000 1.120 287 F CA -1.003 57.025 58.000 0.046 0.000 1.033 287 F CB 1.106 40.167 39.000 0.101 0.000 1.126 287 F HN -0.299 nan 8.300 nan 0.000 0.462 288 T N 0.033 114.718 114.554 0.218 0.000 2.849 288 T HA 0.280 4.630 4.350 0.000 0.000 0.284 288 T C -2.055 172.768 174.700 0.205 0.000 1.004 288 T CA -1.838 60.370 62.100 0.179 0.000 1.021 288 T CB 1.484 70.413 68.868 0.101 0.000 1.013 288 T HN 0.263 nan 8.240 nan 0.000 0.527 289 P HA -0.061 nan 4.420 nan 0.000 0.216 289 P C 1.617 178.962 177.300 0.075 0.000 1.150 289 P CA 1.121 64.295 63.100 0.124 0.000 0.837 289 P CB -0.218 31.419 31.700 -0.104 0.000 0.786 290 T N -0.414 114.168 114.554 0.048 0.000 2.708 290 T HA -0.162 4.188 4.350 0.000 0.000 0.266 290 T C 1.608 176.357 174.700 0.082 0.000 1.037 290 T CA 1.399 63.524 62.100 0.042 0.000 1.146 290 T CB -0.741 68.142 68.868 0.026 0.000 0.865 290 T HN 0.319 nan 8.240 nan 0.000 0.435 291 E N 0.477 120.746 120.200 0.115 0.000 2.058 291 E HA -0.119 4.231 4.350 0.000 0.000 0.194 291 E C 2.378 179.075 176.600 0.162 0.000 0.997 291 E CA 1.165 57.654 56.400 0.148 0.000 0.801 291 E CB -0.357 29.470 29.700 0.212 0.000 0.746 291 E HN 0.224 nan 8.360 nan 0.000 0.450 292 V N 1.506 121.530 119.914 0.185 0.000 2.332 292 V HA -0.274 3.846 4.120 0.000 0.000 0.248 292 V C 2.262 178.434 176.094 0.129 0.000 1.055 292 V CA 1.619 64.006 62.300 0.145 0.000 1.038 292 V CB -0.425 31.504 31.823 0.177 0.000 0.651 292 V HN 0.271 nan 8.190 nan 0.000 0.450 293 I N -0.648 120.000 120.570 0.130 0.000 2.179 293 I HA -0.250 3.921 4.170 0.000 0.000 0.242 293 I C 2.771 178.978 176.117 0.151 0.000 1.088 293 I CA 1.631 63.018 61.300 0.145 0.000 1.357 293 I CB -0.418 37.624 38.000 0.069 0.000 1.051 293 I HN 0.247 nan 8.210 nan 0.000 0.409 294 R N 0.477 121.037 120.500 0.100 0.000 2.096 294 R HA -0.258 4.082 4.340 0.000 0.000 0.229 294 R C 2.288 178.628 176.300 0.066 0.000 1.134 294 R CA 1.895 58.043 56.100 0.081 0.000 0.917 294 R CB -0.720 29.618 30.300 0.064 0.000 0.832 294 R HN 0.377 nan 8.270 nan 0.000 0.430 295 Q N 0.052 119.885 119.800 0.055 0.000 2.376 295 Q HA -0.171 4.169 4.340 0.000 0.000 0.211 295 Q C 1.619 177.589 176.000 -0.051 0.000 0.986 295 Q CA 1.290 57.105 55.803 0.020 0.000 0.886 295 Q CB 0.204 28.970 28.738 0.047 0.000 0.927 295 Q HN 0.272 nan 8.270 nan 0.000 0.457 296 M N -1.739 117.823 119.600 -0.065 0.000 2.545 296 M HA 0.071 4.552 4.480 0.000 0.000 0.264 296 M C 0.351 176.246 176.300 -0.674 0.000 1.155 296 M CA 0.980 56.085 55.300 -0.325 0.000 1.162 296 M CB 0.212 32.684 32.600 -0.212 0.000 1.330 296 M HN 0.238 nan 8.290 nan 0.000 0.479 297 Y N -0.988 119.312 120.300 -0.000 0.000 3.326 297 Y HA 0.524 5.075 4.550 0.000 0.000 0.172 297 Y C 1.283 177.182 175.900 -0.001 0.000 0.896 297 Y CA -0.269 57.829 58.100 -0.004 0.000 1.808 297 Y CB -0.298 38.154 38.460 -0.013 0.000 1.427 297 Y HN 0.060 nan 8.280 nan 0.000 0.334 298 G N 0.027 108.940 108.800 0.189 0.000 2.725 298 G HA2 0.519 4.479 3.960 0.000 0.000 0.288 298 G HA3 0.519 4.479 3.960 0.000 0.000 0.288 298 G C -0.691 174.251 174.900 0.069 0.000 1.399 298 G CA -0.268 44.890 45.100 0.097 0.000 0.859 298 G HN 0.293 nan 8.290 nan 0.000 0.479 299 V N 0.000 119.941 119.914 0.046 0.000 2.409 299 V HA 0.000 4.120 4.120 0.000 0.000 0.244 299 V CA 0.000 62.321 62.300 0.035 0.000 1.235 299 V CB 0.000 31.839 31.823 0.026 0.000 1.184 299 V HN 0.000 nan 8.190 nan 0.000 0.556