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 1oy1_1_C DATA FIRST_RESID 5 DATA SEQUENCE KKIGVILSGC GVYDGSEIHE AVLTLLAISR SGAQAVCFAP DKQQVDVINH DATA SEQUENCE LTGEAXTETR NVLIEAARIT RGEIRPLAQA DAAELDALIV PGGFGAAKNL DATA SEQUENCE SNFASLGSEC TVDRELKALA QAXHQAGKPL GFXCIAPAXL PKIFDFPLRL DATA SEQUENCE TIGTDIDTAE VLEEXGAEHV PCPVDDIVVD EDNKIVTTPA YXLAQNIAEA DATA SEQUENCE ASGIDKLVSR VLVLAE 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 5 K HA 0.000 nan 4.320 nan 0.000 0.191 5 K C 0.000 176.615 176.600 0.024 0.000 0.988 5 K CA 0.000 56.299 56.287 0.020 0.000 0.838 5 K CB 0.000 32.512 32.500 0.019 0.000 1.064 6 K N 2.896 123.316 120.400 0.034 0.000 2.285 6 K HA 0.370 4.690 4.320 -0.000 0.000 0.286 6 K C -0.118 176.517 176.600 0.057 0.000 1.072 6 K CA -0.584 55.730 56.287 0.044 0.000 0.913 6 K CB 0.579 33.114 32.500 0.057 0.000 1.067 6 K HN 0.281 nan 8.250 nan 0.000 0.479 7 I N 2.889 123.491 120.570 0.052 0.000 2.330 7 I HA 0.175 4.345 4.170 -0.000 0.000 0.289 7 I C 0.879 177.048 176.117 0.087 0.000 1.001 7 I CA -0.584 60.753 61.300 0.061 0.000 1.193 7 I CB 0.814 38.838 38.000 0.040 0.000 1.345 7 I HN 0.616 nan 8.210 nan 0.000 0.461 8 G N 5.799 114.678 108.800 0.132 0.000 2.406 8 G HA2 0.434 4.393 3.960 -0.000 0.000 0.251 8 G HA3 0.434 4.393 3.960 -0.000 0.000 0.251 8 G C -0.432 174.552 174.900 0.141 0.000 1.271 8 G CA -0.136 45.096 45.100 0.219 0.000 0.859 8 G HN 0.386 nan 8.290 nan 0.000 0.540 9 V N 4.308 124.311 119.914 0.148 0.000 2.443 9 V HA 0.263 4.383 4.120 -0.000 0.000 0.293 9 V C -0.522 175.628 176.094 0.094 0.000 1.021 9 V CA -0.900 61.438 62.300 0.063 0.000 0.848 9 V CB 1.538 33.367 31.823 0.011 0.000 0.998 9 V HN 0.557 nan 8.190 nan 0.000 0.424 10 I N 6.153 126.745 120.570 0.038 0.000 2.304 10 I HA 0.443 4.613 4.170 -0.000 0.000 0.291 10 I C -0.004 176.115 176.117 0.004 0.000 1.018 10 I CA -0.267 61.060 61.300 0.044 0.000 1.260 10 I CB 1.047 39.041 38.000 -0.010 0.000 1.390 10 I HN 0.397 nan 8.210 nan 0.000 0.475 11 L N 5.189 126.429 121.223 0.028 0.000 2.352 11 L HA 0.481 4.821 4.340 -0.000 0.000 0.269 11 L C 0.890 177.774 176.870 0.023 0.000 1.034 11 L CA -0.311 54.536 54.840 0.012 0.000 0.806 11 L CB 1.807 43.869 42.059 0.004 0.000 1.244 11 L HN 0.706 nan 8.230 nan 0.000 0.447 12 S N -0.928 114.784 115.700 0.021 0.000 2.952 12 S HA 0.632 5.102 4.470 -0.000 0.000 0.251 12 S C 0.118 174.741 174.600 0.038 0.000 1.021 12 S CA -0.002 58.219 58.200 0.035 0.000 1.067 12 S CB 0.680 63.907 63.200 0.045 0.000 1.002 12 S HN 1.112 nan 8.310 nan 0.000 0.574 13 G N -0.032 108.781 108.800 0.023 0.000 2.302 13 G HA2 0.206 4.166 3.960 -0.000 0.000 0.276 13 G HA3 0.206 4.166 3.960 -0.000 0.000 0.276 13 G C -1.271 173.625 174.900 -0.005 0.000 1.316 13 G CA -0.256 44.856 45.100 0.021 0.000 0.988 13 G HN 0.788 nan 8.290 nan 0.000 0.479 14 C N 1.464 120.753 119.300 -0.018 0.000 3.188 14 C HA 0.890 5.350 4.460 -0.000 0.000 0.230 14 C C 0.564 175.470 174.990 -0.140 0.000 1.239 14 C CA 1.176 60.154 59.018 -0.066 0.000 1.494 14 C CB -0.862 26.842 27.740 -0.059 0.000 1.798 14 C HN 2.422 nan 8.230 nan 0.000 0.458 15 G N 2.963 111.660 108.800 -0.172 0.000 2.306 15 G HA2 0.217 4.177 3.960 -0.000 0.000 0.340 15 G HA3 0.217 4.177 3.960 -0.000 0.000 0.340 15 G C -0.032 174.752 174.900 -0.194 0.000 1.630 15 G CA -0.124 44.763 45.100 -0.355 0.000 0.937 15 G HN 0.787 nan 8.290 nan 0.000 0.693 16 V N 1.207 120.906 119.914 -0.358 0.000 2.223 16 V HA -0.371 3.749 4.120 -0.000 0.000 0.253 16 V C 2.318 178.229 176.094 -0.306 0.000 1.061 16 V CA 2.787 64.809 62.300 -0.463 0.000 1.035 16 V CB -1.491 29.802 31.823 -0.884 0.000 0.653 16 V HN 0.781 nan 8.190 nan 0.000 0.454 17 Y N 0.003 120.324 120.300 0.034 0.000 2.242 17 Y HA -0.132 4.418 4.550 -0.000 0.000 0.291 17 Y C 2.641 178.619 175.900 0.131 0.000 1.137 17 Y CA 0.984 59.078 58.100 -0.010 0.000 1.181 17 Y CB -0.304 37.997 38.460 -0.266 0.000 0.989 17 Y HN 0.266 nan 8.280 nan 0.000 0.527 18 D N -0.748 119.828 120.400 0.295 0.000 2.183 18 D HA 0.097 4.737 4.640 -0.000 0.000 0.205 18 D C 1.360 177.755 176.300 0.157 0.000 0.962 18 D CA 1.318 55.451 54.000 0.223 0.000 0.849 18 D CB 0.213 41.161 40.800 0.246 0.000 0.978 18 D HN 0.420 nan 8.370 nan 0.000 0.488 19 G N -0.598 108.273 108.800 0.118 0.000 3.319 19 G HA2 0.220 4.179 3.960 -0.000 0.000 0.158 19 G HA3 0.220 4.179 3.960 -0.000 0.000 0.158 19 G C -0.853 174.069 174.900 0.038 0.000 1.205 19 G CA -0.238 44.908 45.100 0.076 0.000 1.252 19 G HN 0.033 nan 8.290 nan 0.000 0.668 20 S N 1.004 116.705 115.700 0.003 0.000 2.564 20 S HA 0.374 4.844 4.470 -0.000 0.000 0.278 20 S C 0.045 174.603 174.600 -0.071 0.000 1.333 20 S CA -0.154 58.035 58.200 -0.019 0.000 1.048 20 S CB 1.499 64.687 63.200 -0.019 0.000 0.900 20 S HN 0.585 nan 8.310 nan 0.000 0.505 21 E N 2.839 122.995 120.200 -0.073 0.000 2.292 21 E HA 0.072 4.422 4.350 -0.000 0.000 0.265 21 E C 0.606 177.149 176.600 -0.095 0.000 1.093 21 E CA 0.198 56.514 56.400 -0.139 0.000 0.922 21 E CB -0.256 29.396 29.700 -0.080 0.000 1.001 21 E HN 0.581 nan 8.360 nan 0.000 0.444 22 I N 4.088 124.567 120.570 -0.152 0.000 2.208 22 I HA -0.359 3.811 4.170 -0.000 0.000 0.245 22 I C 1.801 177.966 176.117 0.079 0.000 1.097 22 I CA 1.375 62.639 61.300 -0.060 0.000 1.363 22 I CB -0.387 37.555 38.000 -0.095 0.000 1.051 22 I HN 0.728 nan 8.210 nan 0.000 0.413 23 H N 0.327 119.360 119.070 -0.061 0.000 2.293 23 H HA -0.164 4.392 4.556 -0.000 0.000 0.300 23 H C 2.234 177.602 175.328 0.067 0.000 1.082 23 H CA 1.247 57.312 56.048 0.028 0.000 1.308 23 H CB -0.001 29.838 29.762 0.129 0.000 1.375 23 H HN 0.377 nan 8.280 nan 0.000 0.495 24 E N 0.723 121.066 120.200 0.238 0.000 2.085 24 E HA -0.204 4.146 4.350 -0.000 0.000 0.194 24 E C 2.473 179.117 176.600 0.072 0.000 0.994 24 E CA 0.751 57.240 56.400 0.148 0.000 0.801 24 E CB -0.065 29.716 29.700 0.135 0.000 0.743 24 E HN 0.433 nan 8.360 nan 0.000 0.453 25 A N 0.852 123.701 122.820 0.048 0.000 1.845 25 A HA -0.165 4.155 4.320 -0.000 0.000 0.215 25 A C 2.532 180.125 177.584 0.015 0.000 1.195 25 A CA 1.451 53.498 52.037 0.016 0.000 0.616 25 A CB -0.852 18.147 19.000 -0.002 0.000 0.832 25 A HN 0.129 nan 8.150 nan 0.000 0.443 26 V N 0.213 120.140 119.914 0.022 0.000 2.332 26 V HA -0.268 3.852 4.120 -0.000 0.000 0.248 26 V C 2.577 178.675 176.094 0.006 0.000 1.055 26 V CA 1.993 64.298 62.300 0.008 0.000 1.038 26 V CB -0.813 31.012 31.823 0.004 0.000 0.651 26 V HN 0.547 nan 8.190 nan 0.000 0.450 27 L N -0.506 120.729 121.223 0.022 0.000 2.083 27 L HA -0.167 4.172 4.340 -0.000 0.000 0.209 27 L C 2.603 179.477 176.870 0.008 0.000 1.083 27 L CA 1.820 56.667 54.840 0.012 0.000 0.752 27 L CB -0.899 41.177 42.059 0.028 0.000 0.899 27 L HN 0.355 nan 8.230 nan 0.000 0.433 28 T N 0.204 114.766 114.554 0.013 0.000 2.737 28 T HA -0.137 4.213 4.350 -0.000 0.000 0.265 28 T C 1.971 176.671 174.700 0.000 0.000 1.038 28 T CA 1.158 63.262 62.100 0.007 0.000 1.144 28 T CB -0.236 68.635 68.868 0.005 0.000 0.866 28 T HN 0.181 nan 8.240 nan 0.000 0.434 29 L N 0.516 121.737 121.223 -0.004 0.000 2.079 29 L HA -0.090 4.249 4.340 -0.000 0.000 0.210 29 L C 2.451 179.315 176.870 -0.010 0.000 1.081 29 L CA 0.793 55.627 54.840 -0.010 0.000 0.752 29 L CB -0.572 41.477 42.059 -0.016 0.000 0.896 29 L HN 0.223 nan 8.230 nan 0.000 0.433 30 L N 0.097 121.314 121.223 -0.010 0.000 2.046 30 L HA -0.127 4.213 4.340 -0.000 0.000 0.208 30 L C 2.602 179.467 176.870 -0.008 0.000 1.077 30 L CA 2.017 56.850 54.840 -0.011 0.000 0.747 30 L CB -0.684 41.367 42.059 -0.014 0.000 0.896 30 L HN 0.131 nan 8.230 nan 0.000 0.432 31 A N -0.177 122.640 122.820 -0.005 0.000 1.898 31 A HA -0.129 4.191 4.320 -0.000 0.000 0.216 31 A C 2.185 179.768 177.584 -0.001 0.000 1.181 31 A CA 1.738 53.773 52.037 -0.003 0.000 0.620 31 A CB -0.726 18.274 19.000 -0.000 0.000 0.819 31 A HN 0.459 nan 8.150 nan 0.000 0.442 32 I N -0.342 120.228 120.570 -0.000 0.000 2.163 32 I HA -0.205 3.965 4.170 -0.000 0.000 0.243 32 I C 2.737 178.853 176.117 -0.002 0.000 1.085 32 I CA 1.925 63.226 61.300 0.001 0.000 1.347 32 I CB -1.261 36.739 38.000 0.000 0.000 1.044 32 I HN 0.407 nan 8.210 nan 0.000 0.408 33 S N 0.548 116.245 115.700 -0.006 0.000 2.368 33 S HA -0.123 4.347 4.470 -0.000 0.000 0.224 33 S C 2.144 176.741 174.600 -0.006 0.000 1.029 33 S CA 1.073 59.269 58.200 -0.007 0.000 0.988 33 S CB -0.092 63.101 63.200 -0.011 0.000 0.838 33 S HN 0.340 nan 8.310 nan 0.000 0.462 34 R N 0.505 121.001 120.500 -0.006 0.000 2.148 34 R HA 0.091 4.431 4.340 -0.000 0.000 0.227 34 R C 1.738 178.036 176.300 -0.004 0.000 1.103 34 R CA 1.269 57.366 56.100 -0.006 0.000 0.983 34 R CB -0.284 30.012 30.300 -0.007 0.000 0.874 34 R HN 0.278 nan 8.270 nan 0.000 0.451 35 S N -0.296 115.403 115.700 -0.002 0.000 2.671 35 S HA 0.109 4.579 4.470 -0.000 0.000 0.220 35 S C 1.026 175.626 174.600 0.001 0.000 0.951 35 S CA 0.542 58.742 58.200 0.000 0.000 0.932 35 S CB 0.779 63.981 63.200 0.003 0.000 0.777 35 S HN 0.646 nan 8.310 nan 0.000 0.508 36 G N 1.277 110.076 108.800 -0.001 0.000 2.168 36 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.257 36 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.257 36 G C 0.200 175.101 174.900 0.001 0.000 0.997 36 G CA 0.267 45.366 45.100 -0.000 0.000 0.708 36 G HN 0.839 nan 8.290 nan 0.000 0.520 37 A N -1.032 121.789 122.820 0.003 0.000 2.248 37 A HA 0.842 5.162 4.320 -0.000 0.000 0.316 37 A C 0.332 177.917 177.584 0.002 0.000 1.101 37 A CA 0.223 52.263 52.037 0.006 0.000 0.875 37 A CB 0.837 19.843 19.000 0.010 0.000 1.207 37 A HN 0.672 nan 8.150 nan 0.000 0.504 38 Q N 0.122 119.925 119.800 0.005 0.000 2.333 38 Q HA 0.573 4.913 4.340 -0.000 0.000 0.265 38 Q C -0.565 175.434 176.000 -0.002 0.000 0.989 38 Q CA -0.696 55.106 55.803 -0.002 0.000 0.842 38 Q CB 1.479 30.217 28.738 -0.001 0.000 1.262 38 Q HN 0.944 nan 8.270 nan 0.000 0.451 39 A N 3.204 126.015 122.820 -0.015 0.000 2.354 39 A HA 0.535 4.855 4.320 -0.000 0.000 0.269 39 A C -0.717 176.835 177.584 -0.053 0.000 1.109 39 A CA -0.378 51.645 52.037 -0.023 0.000 0.800 39 A CB 0.817 19.799 19.000 -0.030 0.000 1.045 39 A HN 0.543 nan 8.150 nan 0.000 0.489 40 V N 2.630 122.506 119.914 -0.063 0.000 2.398 40 V HA 0.191 4.311 4.120 -0.000 0.000 0.282 40 V C -0.396 175.496 176.094 -0.337 0.000 1.014 40 V CA -0.701 61.491 62.300 -0.180 0.000 0.838 40 V CB 0.601 32.388 31.823 -0.059 0.000 1.018 40 V HN 0.994 nan 8.190 nan 0.000 0.432 41 C N 5.157 124.206 119.300 -0.419 0.000 2.463 41 C HA 0.783 5.242 4.460 -0.000 0.000 0.380 41 C C -0.052 174.551 174.990 -0.644 0.000 1.264 41 C CA -0.468 58.330 59.018 -0.366 0.000 2.161 41 C CB -0.339 27.291 27.740 -0.183 0.000 2.515 41 C HN 0.687 nan 8.230 nan 0.000 0.565 42 F N 0.891 120.833 119.950 -0.013 0.000 2.613 42 F HA 0.750 5.276 4.527 -0.000 0.000 0.314 42 F C 0.229 176.022 175.800 -0.012 0.000 1.075 42 F CA -0.546 57.448 58.000 -0.009 0.000 0.945 42 F CB 1.473 40.469 39.000 -0.006 0.000 1.310 42 F HN 0.704 nan 8.300 nan 0.000 0.467 43 A N 1.749 124.687 122.820 0.197 0.000 2.566 43 A HA 0.738 5.058 4.320 -0.000 0.000 0.297 43 A C -3.136 174.503 177.584 0.092 0.000 1.059 43 A CA -1.688 50.413 52.037 0.105 0.000 0.691 43 A CB 1.760 20.795 19.000 0.059 0.000 1.282 43 A HN 0.337 nan 8.150 nan 0.000 0.401 44 P HA 0.067 nan 4.420 nan 0.000 0.267 44 P C -0.868 176.458 177.300 0.044 0.000 1.205 44 P CA 0.299 63.428 63.100 0.048 0.000 0.765 44 P CB 0.801 32.522 31.700 0.036 0.000 0.828 45 D N 4.454 124.879 120.400 0.041 0.000 2.551 45 D HA 0.081 4.721 4.640 -0.000 0.000 0.223 45 D C 0.015 176.332 176.300 0.028 0.000 1.144 45 D CA 0.078 54.099 54.000 0.035 0.000 1.025 45 D CB -0.310 40.511 40.800 0.034 0.000 1.085 45 D HN 0.399 nan 8.370 nan 0.000 0.506 46 K N 1.088 121.505 120.400 0.028 0.000 2.555 46 K HA 0.296 4.616 4.320 -0.000 0.000 0.279 46 K C -0.567 176.049 176.600 0.026 0.000 0.986 46 K CA -1.065 55.237 56.287 0.025 0.000 0.880 46 K CB 1.250 33.764 32.500 0.024 0.000 1.474 46 K HN 0.023 nan 8.250 nan 0.000 0.433 47 Q N 1.518 121.332 119.800 0.024 0.000 2.364 47 Q HA 0.037 4.377 4.340 -0.000 0.000 0.267 47 Q C -0.643 175.375 176.000 0.030 0.000 0.999 47 Q CA 0.063 55.882 55.803 0.025 0.000 0.886 47 Q CB 0.851 29.602 28.738 0.021 0.000 1.243 47 Q HN 0.490 nan 8.270 nan 0.000 0.415 48 Q N 1.560 121.381 119.800 0.035 0.000 2.392 48 Q HA -0.002 4.338 4.340 -0.000 0.000 0.262 48 Q C 1.026 177.051 176.000 0.041 0.000 1.003 48 Q CA -0.357 55.472 55.803 0.044 0.000 0.888 48 Q CB 1.180 29.949 28.738 0.052 0.000 1.260 48 Q HN 0.662 nan 8.270 nan 0.000 0.435 49 V N 1.393 121.335 119.914 0.046 0.000 2.332 49 V HA -0.232 3.888 4.120 -0.000 0.000 0.248 49 V C 0.264 176.380 176.094 0.036 0.000 1.055 49 V CA 2.225 64.548 62.300 0.038 0.000 1.038 49 V CB -0.492 31.357 31.823 0.043 0.000 0.651 49 V HN 0.953 nan 8.190 nan 0.000 0.450 50 D N -3.410 117.018 120.400 0.048 0.000 2.677 50 D HA 0.466 5.106 4.640 -0.000 0.000 0.298 50 D C -1.231 175.103 176.300 0.056 0.000 1.250 50 D CA -0.522 53.504 54.000 0.042 0.000 0.888 50 D CB 2.123 42.945 40.800 0.036 0.000 1.397 50 D HN -0.196 nan 8.370 nan 0.000 0.461 51 V N 0.731 120.674 119.914 0.048 0.000 2.447 51 V HA 0.387 4.507 4.120 -0.000 0.000 0.292 51 V C -0.707 175.415 176.094 0.046 0.000 1.021 51 V CA -0.662 61.674 62.300 0.061 0.000 0.850 51 V CB 1.220 33.074 31.823 0.052 0.000 1.005 51 V HN 0.497 nan 8.190 nan 0.000 0.426 52 I N 3.924 124.522 120.570 0.046 0.000 2.392 52 I HA 0.357 4.527 4.170 -0.000 0.000 0.295 52 I C 0.327 176.432 176.117 -0.020 0.000 0.985 52 I CA -0.387 60.897 61.300 -0.026 0.000 1.221 52 I CB 1.816 39.762 38.000 -0.090 0.000 1.366 52 I HN 0.553 nan 8.210 nan 0.000 0.467 53 N N 5.730 124.424 118.700 -0.010 0.000 2.405 53 N HA 0.020 4.760 4.740 -0.000 0.000 0.260 53 N C 0.876 176.420 175.510 0.056 0.000 1.152 53 N CA 0.079 53.159 53.050 0.050 0.000 0.948 53 N CB 0.421 38.925 38.487 0.028 0.000 1.111 53 N HN 0.448 nan 8.380 nan 0.000 0.485 54 H N 2.638 121.793 119.070 0.142 0.000 2.559 54 H HA -0.073 4.483 4.556 -0.000 0.000 0.273 54 H C 1.245 176.669 175.328 0.160 0.000 1.000 54 H CA 0.390 56.568 56.048 0.217 0.000 1.195 54 H CB 0.755 30.534 29.762 0.028 0.000 1.368 54 H HN 0.444 nan 8.280 nan 0.000 0.592 55 L N -0.044 121.281 121.223 0.171 0.000 2.253 55 L HA 0.018 4.358 4.340 -0.000 0.000 0.205 55 L C 1.959 178.870 176.870 0.068 0.000 1.078 55 L CA 1.349 56.251 54.840 0.104 0.000 0.805 55 L CB -0.127 41.973 42.059 0.069 0.000 0.963 55 L HN -0.043 nan 8.230 nan 0.000 0.459 56 T N -1.240 113.339 114.554 0.042 0.000 2.925 56 T HA 0.360 4.710 4.350 -0.000 0.000 0.245 56 T C 1.309 175.980 174.700 -0.049 0.000 1.025 56 T CA 0.777 62.877 62.100 0.000 0.000 1.149 56 T CB 0.080 68.944 68.868 -0.007 0.000 0.866 56 T HN 0.467 nan 8.240 nan 0.000 0.437 57 G N 1.887 110.632 108.800 -0.093 0.000 2.231 57 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.206 57 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.206 57 G C -0.030 174.758 174.900 -0.187 0.000 0.996 57 G CA 0.008 44.961 45.100 -0.244 0.000 0.645 57 G HN 0.669 nan 8.290 nan 0.000 0.498 58 E N 1.086 121.226 120.200 -0.100 0.000 2.343 58 E HA 0.722 5.072 4.350 -0.000 0.000 0.269 58 E C 0.775 177.343 176.600 -0.054 0.000 1.047 58 E CA -0.256 56.102 56.400 -0.070 0.000 0.874 58 E CB 1.425 31.099 29.700 -0.042 0.000 1.033 58 E HN 0.804 nan 8.360 nan 0.000 0.409 62 E N -0.189 120.020 120.200 0.015 0.000 2.437 62 E HA 0.710 5.059 4.350 -0.000 0.000 0.280 62 E C -1.489 175.123 176.600 0.020 0.000 1.044 62 E CA -1.135 55.275 56.400 0.017 0.000 0.826 62 E CB 1.353 31.065 29.700 0.019 0.000 1.358 62 E HN 0.083 nan 8.360 nan 0.000 0.459 63 T N 0.314 114.880 114.554 0.019 0.000 2.912 63 T HA 0.659 5.009 4.350 -0.000 0.000 0.288 63 T C -0.836 173.878 174.700 0.024 0.000 1.030 63 T CA -0.719 61.394 62.100 0.021 0.000 1.020 63 T CB 1.045 69.924 68.868 0.017 0.000 1.056 63 T HN 0.357 nan 8.240 nan 0.000 0.480 64 R N 1.815 122.331 120.500 0.027 0.000 2.604 64 R HA 0.357 4.697 4.340 -0.000 0.000 0.270 64 R C -1.042 175.274 176.300 0.027 0.000 1.052 64 R CA -0.884 55.233 56.100 0.027 0.000 0.902 64 R CB 1.621 31.942 30.300 0.034 0.000 1.233 64 R HN 0.506 nan 8.270 nan 0.000 0.455 65 N N 1.991 120.704 118.700 0.023 0.000 2.434 65 N HA 0.064 4.804 4.740 -0.000 0.000 0.272 65 N C 0.896 176.421 175.510 0.025 0.000 1.040 65 N CA 0.026 53.090 53.050 0.023 0.000 0.956 65 N CB 1.772 40.271 38.487 0.019 0.000 1.108 65 N HN 0.299 nan 8.380 nan 0.000 0.481 66 V N 4.140 124.072 119.914 0.029 0.000 2.252 66 V HA -0.270 3.850 4.120 -0.000 0.000 0.249 66 V C 2.366 178.475 176.094 0.026 0.000 1.056 66 V CA 1.609 63.928 62.300 0.031 0.000 1.022 66 V CB -0.618 31.227 31.823 0.037 0.000 0.641 66 V HN 0.647 nan 8.190 nan 0.000 0.445 67 L N -0.228 121.012 121.223 0.027 0.000 1.989 67 L HA -0.158 4.181 4.340 -0.000 0.000 0.211 67 L C 2.277 179.156 176.870 0.013 0.000 1.071 67 L CA 1.957 56.812 54.840 0.025 0.000 0.749 67 L CB -0.708 41.369 42.059 0.030 0.000 0.890 67 L HN 0.171 nan 8.230 nan 0.000 0.431 68 I N -0.009 120.568 120.570 0.013 0.000 2.118 68 I HA -0.277 3.892 4.170 -0.000 0.000 0.241 68 I C 2.541 178.659 176.117 0.002 0.000 1.070 68 I CA 1.488 62.792 61.300 0.007 0.000 1.327 68 I CB -1.493 36.512 38.000 0.009 0.000 1.034 68 I HN 0.392 nan 8.210 nan 0.000 0.405 69 E N 0.885 121.088 120.200 0.005 0.000 2.072 69 E HA -0.100 4.250 4.350 -0.000 0.000 0.191 69 E C 2.329 178.924 176.600 -0.009 0.000 0.985 69 E CA 1.335 57.734 56.400 -0.001 0.000 0.801 69 E CB -0.364 29.340 29.700 0.007 0.000 0.750 69 E HN 0.474 nan 8.360 nan 0.000 0.452 70 A N 1.694 124.512 122.820 -0.004 0.000 2.024 70 A HA -0.120 4.200 4.320 -0.000 0.000 0.220 70 A C 2.391 179.963 177.584 -0.020 0.000 1.164 70 A CA 1.858 53.889 52.037 -0.010 0.000 0.643 70 A CB -0.538 18.462 19.000 0.000 0.000 0.806 70 A HN 0.254 nan 8.150 nan 0.000 0.451 71 A N -0.011 122.798 122.820 -0.018 0.000 2.070 71 A HA -0.161 4.159 4.320 -0.000 0.000 0.220 71 A C 2.151 179.718 177.584 -0.027 0.000 1.159 71 A CA 1.377 53.399 52.037 -0.025 0.000 0.656 71 A CB -0.443 18.545 19.000 -0.020 0.000 0.800 71 A HN 0.641 nan 8.150 nan 0.000 0.453 72 R N -0.379 120.105 120.500 -0.026 0.000 2.092 72 R HA 0.024 4.364 4.340 -0.000 0.000 0.231 72 R C 1.761 178.042 176.300 -0.032 0.000 1.119 72 R CA 1.488 57.571 56.100 -0.028 0.000 0.970 72 R CB -0.477 29.805 30.300 -0.030 0.000 0.864 72 R HN 0.542 nan 8.270 nan 0.000 0.440 73 I N 0.960 121.509 120.570 -0.034 0.000 2.493 73 I HA -0.167 4.003 4.170 -0.000 0.000 0.254 73 I C 1.801 177.898 176.117 -0.034 0.000 1.160 73 I CA 1.414 62.694 61.300 -0.034 0.000 1.445 73 I CB -0.312 37.667 38.000 -0.033 0.000 1.086 73 I HN 0.280 nan 8.210 nan 0.000 0.433 74 T N -2.482 112.049 114.554 -0.039 0.000 3.145 74 T HA 0.236 4.585 4.350 -0.000 0.000 0.255 74 T C 0.784 175.459 174.700 -0.042 0.000 1.039 74 T CA -0.499 61.574 62.100 -0.046 0.000 0.928 74 T CB -0.014 68.817 68.868 -0.061 0.000 1.029 74 T HN 0.295 nan 8.240 nan 0.000 0.554 75 R N 0.594 121.073 120.500 -0.035 0.000 3.525 75 R HA -0.201 4.139 4.340 -0.000 0.000 0.276 75 R C 1.365 177.645 176.300 -0.032 0.000 1.116 75 R CA 0.369 56.450 56.100 -0.031 0.000 0.745 75 R CB -2.520 27.762 30.300 -0.029 0.000 1.185 75 R HN 0.892 nan 8.270 nan 0.000 0.454 76 G N -0.431 108.348 108.800 -0.035 0.000 2.253 76 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.251 76 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.251 76 G C 0.095 174.967 174.900 -0.047 0.000 0.998 76 G CA 0.293 45.372 45.100 -0.035 0.000 0.621 76 G HN 0.380 nan 8.290 nan 0.000 0.524 77 E N 0.681 120.847 120.200 -0.057 0.000 1.999 77 E HA 0.485 4.835 4.350 -0.000 0.000 0.296 77 E C 0.151 176.683 176.600 -0.114 0.000 1.187 77 E CA 0.328 56.681 56.400 -0.078 0.000 1.229 77 E CB -0.095 29.562 29.700 -0.073 0.000 1.131 77 E HN 0.674 nan 8.360 nan 0.000 0.478 78 I N 0.399 120.899 120.570 -0.116 0.000 2.918 78 I HA 0.345 4.515 4.170 -0.000 0.000 0.301 78 I C -1.066 174.973 176.117 -0.131 0.000 1.312 78 I CA -0.746 60.460 61.300 -0.157 0.000 1.007 78 I CB 1.881 39.823 38.000 -0.098 0.000 1.281 78 I HN 0.075 nan 8.210 nan 0.000 0.440 79 R N 4.796 125.192 120.500 -0.173 0.000 2.867 79 R HA 0.578 4.918 4.340 -0.000 0.000 0.268 79 R C -2.746 173.649 176.300 0.158 0.000 1.014 79 R CA -1.835 54.257 56.100 -0.013 0.000 0.946 79 R CB 2.137 32.440 30.300 0.005 0.000 1.208 79 R HN 0.274 nan 8.270 nan 0.000 0.477 80 P HA -0.038 nan 4.420 nan 0.000 0.268 80 P C 0.412 177.854 177.300 0.237 0.000 1.205 80 P CA -0.118 63.079 63.100 0.162 0.000 0.771 80 P CB 0.548 32.308 31.700 0.099 0.000 0.858 81 L N 4.812 126.128 121.223 0.154 0.000 2.081 81 L HA -0.233 4.106 4.340 -0.000 0.000 0.212 81 L C 2.083 178.908 176.870 -0.073 0.000 1.080 81 L CA 2.296 57.163 54.840 0.045 0.000 0.754 81 L CB -1.604 40.469 42.059 0.023 0.000 0.893 81 L HN 0.429 nan 8.230 nan 0.000 0.433 82 A N -1.106 121.707 122.820 -0.012 0.000 1.917 82 A HA -0.303 4.017 4.320 -0.000 0.000 0.219 82 A C 2.158 179.715 177.584 -0.043 0.000 1.182 82 A CA 2.009 54.030 52.037 -0.028 0.000 0.633 82 A CB -0.654 18.348 19.000 0.004 0.000 0.819 82 A HN 0.684 nan 8.150 nan 0.000 0.448 83 Q N -0.474 119.331 119.800 0.010 0.000 2.515 83 Q HA 0.219 4.558 4.340 -0.000 0.000 0.212 83 Q C 0.636 176.609 176.000 -0.046 0.000 0.970 83 Q CA 0.126 55.953 55.803 0.040 0.000 0.941 83 Q CB -0.317 28.510 28.738 0.147 0.000 0.998 83 Q HN 0.641 nan 8.270 nan 0.000 0.518 84 A N 1.791 124.385 122.820 -0.377 0.000 2.404 84 A HA 0.111 4.431 4.320 -0.000 0.000 0.273 84 A C -0.670 176.720 177.584 -0.323 0.000 1.144 84 A CA -0.331 51.236 52.037 -0.785 0.000 0.806 84 A CB 0.255 18.358 19.000 -1.495 0.000 1.080 84 A HN 0.057 nan 8.150 nan 0.000 0.509 85 D N 2.700 123.004 120.400 -0.161 0.000 2.414 85 D HA 0.534 5.173 4.640 -0.000 0.000 0.232 85 D C 1.006 177.282 176.300 -0.040 0.000 1.070 85 D CA 0.206 54.165 54.000 -0.068 0.000 0.839 85 D CB 1.425 42.218 40.800 -0.011 0.000 1.079 85 D HN 0.427 nan 8.370 nan 0.000 0.521 86 A N 4.036 126.834 122.820 -0.037 0.000 1.958 86 A HA -0.142 4.178 4.320 -0.000 0.000 0.221 86 A C 2.123 179.717 177.584 0.017 0.000 1.178 86 A CA 2.131 54.166 52.037 -0.003 0.000 0.642 86 A CB -0.846 18.161 19.000 0.012 0.000 0.816 86 A HN 0.707 nan 8.150 nan 0.000 0.453 87 A N -0.635 122.194 122.820 0.014 0.000 2.024 87 A HA -0.159 4.161 4.320 -0.000 0.000 0.220 87 A C 1.797 179.398 177.584 0.027 0.000 1.164 87 A CA 1.626 53.675 52.037 0.020 0.000 0.643 87 A CB -0.392 18.617 19.000 0.016 0.000 0.806 87 A HN 0.670 nan 8.150 nan 0.000 0.451 88 E N -1.046 119.174 120.200 0.034 0.000 2.479 88 E HA 0.244 4.594 4.350 -0.000 0.000 0.193 88 E C -0.550 176.088 176.600 0.065 0.000 1.049 88 E CA -0.231 56.199 56.400 0.050 0.000 0.870 88 E CB 0.133 29.871 29.700 0.063 0.000 0.944 88 E HN 0.536 nan 8.360 nan 0.000 0.492 89 L N 0.116 121.376 121.223 0.061 0.000 2.334 89 L HA 0.287 4.627 4.340 -0.000 0.000 0.276 89 L C 0.066 176.971 176.870 0.058 0.000 1.014 89 L CA -0.449 54.435 54.840 0.074 0.000 0.815 89 L CB 1.774 43.886 42.059 0.087 0.000 1.268 89 L HN -0.136 nan 8.230 nan 0.000 0.428 90 D N 0.893 121.326 120.400 0.057 0.000 2.346 90 D HA 0.320 4.960 4.640 -0.000 0.000 0.206 90 D C 0.264 176.596 176.300 0.053 0.000 1.001 90 D CA 0.470 54.498 54.000 0.046 0.000 0.871 90 D CB 0.747 41.569 40.800 0.038 0.000 0.943 90 D HN 0.585 nan 8.370 nan 0.000 0.518 91 A N -0.205 122.654 122.820 0.065 0.000 2.536 91 A HA 0.663 4.983 4.320 -0.000 0.000 0.293 91 A C -2.264 175.373 177.584 0.088 0.000 1.119 91 A CA -0.628 51.455 52.037 0.076 0.000 0.654 91 A CB 0.946 19.985 19.000 0.065 0.000 1.291 91 A HN 0.026 nan 8.150 nan 0.000 0.439 92 L N 0.601 121.883 121.223 0.099 0.000 2.464 92 L HA 0.745 5.085 4.340 -0.000 0.000 0.266 92 L C -1.700 175.205 176.870 0.059 0.000 0.965 92 L CA -0.239 54.655 54.840 0.089 0.000 0.833 92 L CB 1.773 43.902 42.059 0.117 0.000 1.296 92 L HN 0.618 nan 8.230 nan 0.000 0.405 93 I N 5.460 126.029 120.570 -0.001 0.000 2.545 93 I HA 0.511 4.681 4.170 -0.000 0.000 0.292 93 I C -0.788 175.223 176.117 -0.177 0.000 1.040 93 I CA -0.758 60.505 61.300 -0.061 0.000 1.068 93 I CB 2.097 40.087 38.000 -0.017 0.000 1.251 93 I HN 0.236 nan 8.210 nan 0.000 0.424 94 V N 7.289 126.994 119.914 -0.348 0.000 2.357 94 V HA 0.310 4.430 4.120 -0.000 0.000 0.281 94 V C -2.231 173.727 176.094 -0.226 0.000 1.015 94 V CA -1.482 60.576 62.300 -0.405 0.000 0.827 94 V CB 1.530 32.819 31.823 -0.890 0.000 1.018 94 V HN 0.581 nan 8.190 nan 0.000 0.432 95 P HA 0.230 nan 4.420 nan 0.000 0.271 95 P C 0.677 177.969 177.300 -0.014 0.000 1.244 95 P CA 0.321 63.400 63.100 -0.035 0.000 0.793 95 P CB 0.695 32.387 31.700 -0.013 0.000 0.984 96 G N -0.700 108.121 108.800 0.035 0.000 2.546 96 G HA2 0.532 4.492 3.960 -0.000 0.000 0.239 96 G HA3 0.532 4.492 3.960 -0.000 0.000 0.239 96 G C -0.013 174.925 174.900 0.063 0.000 1.476 96 G CA -0.166 44.976 45.100 0.070 0.000 1.064 96 G HN 0.844 nan 8.290 nan 0.000 0.561 97 G N -2.865 105.989 108.800 0.090 0.000 2.617 97 G HA2 -0.078 3.882 3.960 -0.000 0.000 0.686 97 G HA3 -0.078 3.882 3.960 -0.000 0.000 0.686 97 G C 0.361 175.411 174.900 0.250 0.000 1.214 97 G CA -0.145 44.981 45.100 0.043 0.000 0.796 97 G HN 0.574 nan 8.290 nan 0.000 0.654 98 F N 1.047 121.054 119.950 0.096 0.000 2.408 98 F HA -0.024 4.503 4.527 -0.000 0.000 0.300 98 F C 2.733 178.595 175.800 0.103 0.000 1.090 98 F CA 0.726 58.799 58.000 0.123 0.000 1.427 98 F CB 0.139 39.235 39.000 0.160 0.000 1.070 98 F HN 0.666 nan 8.300 nan 0.000 0.549 99 G N 0.031 108.988 108.800 0.261 0.000 2.471 99 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.219 99 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.219 99 G C 1.744 176.725 174.900 0.135 0.000 1.125 99 G CA 0.684 45.884 45.100 0.166 0.000 0.775 99 G HN 0.403 nan 8.290 nan 0.000 0.548 100 A N 0.475 123.380 122.820 0.143 0.000 2.066 100 A HA 0.495 4.815 4.320 -0.000 0.000 0.218 100 A C 2.387 180.049 177.584 0.130 0.000 1.157 100 A CA 1.704 53.806 52.037 0.108 0.000 0.670 100 A CB -0.157 18.899 19.000 0.094 0.000 0.804 100 A HN 0.668 nan 8.150 nan 0.000 0.453 101 A N -1.390 121.535 122.820 0.175 0.000 2.348 101 A HA 0.340 4.660 4.320 -0.000 0.000 0.224 101 A C 1.606 179.284 177.584 0.156 0.000 1.227 101 A CA 0.587 52.746 52.037 0.203 0.000 0.885 101 A CB 0.126 19.278 19.000 0.253 0.000 0.933 101 A HN 0.429 nan 8.150 nan 0.000 0.506 102 K N -1.211 119.268 120.400 0.131 0.000 2.493 102 K HA 0.166 4.486 4.320 -0.000 0.000 0.201 102 K C 0.563 177.211 176.600 0.080 0.000 1.355 102 K CA 0.242 56.587 56.287 0.096 0.000 0.953 102 K CB 0.329 32.891 32.500 0.103 0.000 1.316 102 K HN 0.200 nan 8.250 nan 0.000 0.522 103 N N 0.446 119.196 118.700 0.084 0.000 2.294 103 N HA 0.142 4.882 4.740 -0.000 0.000 0.186 103 N C 1.238 176.782 175.510 0.057 0.000 1.107 103 N CA 0.465 53.554 53.050 0.065 0.000 0.884 103 N CB 0.942 39.467 38.487 0.064 0.000 1.030 103 N HN 0.053 nan 8.380 nan 0.000 0.482 104 L N 0.272 121.534 121.223 0.065 0.000 2.616 104 L HA 0.229 4.569 4.340 -0.000 0.000 0.229 104 L C 0.350 177.256 176.870 0.061 0.000 1.110 104 L CA 0.015 54.888 54.840 0.054 0.000 0.884 104 L CB 0.165 42.254 42.059 0.051 0.000 1.115 104 L HN 0.047 nan 8.230 nan 0.000 0.481 105 S N -1.096 114.649 115.700 0.075 0.000 2.663 105 S HA 0.170 4.640 4.470 -0.000 0.000 0.264 105 S C -1.068 173.591 174.600 0.097 0.000 1.112 105 S CA -0.744 57.507 58.200 0.085 0.000 0.823 105 S CB 0.838 64.103 63.200 0.108 0.000 1.111 105 S HN 0.162 nan 8.310 nan 0.000 0.476 106 N N 0.239 118.997 118.700 0.098 0.000 2.480 106 N HA 0.185 4.925 4.740 -0.000 0.000 0.281 106 N C 0.314 175.872 175.510 0.080 0.000 1.381 106 N CA -0.562 52.531 53.050 0.071 0.000 0.903 106 N CB -0.326 38.179 38.487 0.030 0.000 1.274 106 N HN 0.538 nan 8.380 nan 0.000 0.505 107 F N 2.053 121.999 119.950 -0.006 0.000 2.250 107 F HA -0.015 4.512 4.527 -0.000 0.000 0.301 107 F C 2.069 177.848 175.800 -0.035 0.000 1.077 107 F CA 1.216 59.208 58.000 -0.013 0.000 1.348 107 F CB 0.067 39.069 39.000 0.003 0.000 1.040 107 F HN 0.254 nan 8.300 nan 0.000 0.509 108 A N -1.214 121.597 122.820 -0.014 0.000 2.015 108 A HA -0.090 4.230 4.320 -0.000 0.000 0.219 108 A C 2.280 179.745 177.584 -0.198 0.000 1.163 108 A CA 1.935 53.891 52.037 -0.135 0.000 0.646 108 A CB -0.760 18.199 19.000 -0.067 0.000 0.806 108 A HN 0.437 nan 8.150 nan 0.000 0.448 109 S N -1.127 114.483 115.700 -0.151 0.000 2.527 109 S HA 0.153 4.623 4.470 -0.000 0.000 0.225 109 S C 1.246 175.753 174.600 -0.155 0.000 1.046 109 S CA 0.526 58.647 58.200 -0.132 0.000 0.929 109 S CB -0.180 62.976 63.200 -0.073 0.000 0.851 109 S HN 0.319 nan 8.310 nan 0.000 0.565 110 L N 2.055 123.196 121.223 -0.138 0.000 2.591 110 L HA 0.308 4.648 4.340 -0.000 0.000 0.228 110 L C 1.718 178.475 176.870 -0.187 0.000 1.133 110 L CA 0.644 55.410 54.840 -0.123 0.000 0.880 110 L CB -1.495 40.527 42.059 -0.061 0.000 1.033 110 L HN 0.435 nan 8.230 nan 0.000 0.450 111 G N -0.134 108.436 108.800 -0.382 0.000 2.690 111 G HA2 -0.510 3.450 3.960 -0.000 0.000 0.334 111 G HA3 -0.510 3.450 3.960 -0.000 0.000 0.334 111 G C 1.379 176.154 174.900 -0.208 0.000 1.250 111 G CA 0.955 45.694 45.100 -0.602 0.000 0.994 111 G HN 0.330 nan 8.290 nan 0.000 0.549 112 S N 0.286 115.935 115.700 -0.084 0.000 2.442 112 S HA -0.057 4.413 4.470 -0.000 0.000 0.236 112 S C 1.603 176.218 174.600 0.024 0.000 1.007 112 S CA 2.080 60.301 58.200 0.035 0.000 0.965 112 S CB -0.295 62.914 63.200 0.015 0.000 0.773 112 S HN 0.518 nan 8.310 nan 0.000 0.504 113 E N 1.283 121.474 120.200 -0.014 0.000 2.451 113 E HA 0.145 4.495 4.350 -0.000 0.000 0.194 113 E C 0.846 177.447 176.600 0.002 0.000 1.027 113 E CA -0.023 56.372 56.400 -0.009 0.000 0.914 113 E CB -0.745 28.939 29.700 -0.026 0.000 1.054 113 E HN 0.719 nan 8.360 nan 0.000 0.461 114 C N 0.104 119.423 119.300 0.032 0.000 2.639 114 C HA 0.620 5.080 4.460 -0.000 0.000 0.360 114 C C 0.634 175.654 174.990 0.049 0.000 1.351 114 C CA -0.488 58.564 59.018 0.055 0.000 2.408 114 C CB 0.419 28.249 27.740 0.150 0.000 2.517 114 C HN 0.129 nan 8.230 nan 0.000 0.696 115 T N 1.736 116.316 114.554 0.043 0.000 2.861 115 T HA 0.544 4.894 4.350 -0.000 0.000 0.287 115 T C -0.182 174.535 174.700 0.028 0.000 1.003 115 T CA -0.340 61.773 62.100 0.022 0.000 0.977 115 T CB 1.464 70.338 68.868 0.010 0.000 0.996 115 T HN 0.735 nan 8.240 nan 0.000 0.448 116 V N 2.036 121.955 119.914 0.008 0.000 3.036 116 V HA 0.245 4.365 4.120 -0.000 0.000 0.308 116 V C 0.587 176.683 176.094 0.003 0.000 1.070 116 V CA -0.730 61.575 62.300 0.009 0.000 1.056 116 V CB 1.280 33.091 31.823 -0.021 0.000 1.084 116 V HN 0.950 nan 8.190 nan 0.000 0.471 117 D N 1.230 121.637 120.400 0.012 0.000 2.458 117 D HA 0.065 4.705 4.640 -0.000 0.000 0.243 117 D C 1.344 177.639 176.300 -0.009 0.000 1.146 117 D CA 0.147 54.152 54.000 0.007 0.000 0.877 117 D CB 0.650 41.458 40.800 0.014 0.000 1.176 117 D HN 0.412 nan 8.370 nan 0.000 0.461 118 R N 2.606 123.099 120.500 -0.011 0.000 2.122 118 R HA -0.247 4.093 4.340 -0.000 0.000 0.236 118 R C 1.841 178.125 176.300 -0.026 0.000 1.129 118 R CA 2.104 58.192 56.100 -0.020 0.000 0.925 118 R CB -0.324 29.968 30.300 -0.014 0.000 0.850 118 R HN 0.663 nan 8.270 nan 0.000 0.431 119 E N 0.524 120.710 120.200 -0.023 0.000 2.058 119 E HA -0.223 4.127 4.350 -0.000 0.000 0.194 119 E C 1.997 178.573 176.600 -0.040 0.000 0.997 119 E CA 1.181 57.561 56.400 -0.035 0.000 0.801 119 E CB -0.235 29.444 29.700 -0.035 0.000 0.746 119 E HN 0.116 nan 8.360 nan 0.000 0.450 120 L N 1.835 123.042 121.223 -0.027 0.000 2.012 120 L HA -0.214 4.126 4.340 -0.000 0.000 0.210 120 L C 2.168 179.028 176.870 -0.017 0.000 1.073 120 L CA 1.979 56.810 54.840 -0.014 0.000 0.748 120 L CB -0.464 41.600 42.059 0.009 0.000 0.891 120 L HN -0.059 nan 8.230 nan 0.000 0.431 121 K N -0.828 119.545 120.400 -0.044 0.000 2.026 121 K HA -0.179 4.141 4.320 -0.000 0.000 0.208 121 K C 2.009 178.552 176.600 -0.095 0.000 1.048 121 K CA 1.474 57.699 56.287 -0.104 0.000 0.929 121 K CB -0.299 32.133 32.500 -0.114 0.000 0.713 121 K HN 0.458 nan 8.250 nan 0.000 0.439 122 A N 1.442 124.228 122.820 -0.057 0.000 1.865 122 A HA -0.202 4.118 4.320 -0.000 0.000 0.217 122 A C 2.104 179.679 177.584 -0.015 0.000 1.191 122 A CA 1.715 53.731 52.037 -0.034 0.000 0.623 122 A CB -0.862 18.121 19.000 -0.029 0.000 0.826 122 A HN 0.410 nan 8.150 nan 0.000 0.444 123 L N -0.232 120.976 121.223 -0.024 0.000 2.012 123 L HA -0.130 4.210 4.340 -0.000 0.000 0.210 123 L C 2.726 179.626 176.870 0.049 0.000 1.073 123 L CA 2.410 57.242 54.840 -0.014 0.000 0.748 123 L CB -0.845 41.176 42.059 -0.063 0.000 0.891 123 L HN 0.385 nan 8.230 nan 0.000 0.431 124 A N -1.120 121.737 122.820 0.062 0.000 1.892 124 A HA -0.303 4.017 4.320 -0.000 0.000 0.218 124 A C 2.198 179.924 177.584 0.237 0.000 1.188 124 A CA 2.129 54.260 52.037 0.157 0.000 0.631 124 A CB -0.689 18.363 19.000 0.086 0.000 0.822 124 A HN 0.687 nan 8.150 nan 0.000 0.447 125 Q N -0.269 119.593 119.800 0.103 0.000 2.050 125 Q HA 0.065 4.405 4.340 -0.000 0.000 0.202 125 Q C 1.580 177.741 176.000 0.269 0.000 0.980 125 Q CA 0.541 56.491 55.803 0.244 0.000 0.840 125 Q CB -0.532 28.255 28.738 0.082 0.000 0.898 125 Q HN 0.695 nan 8.270 nan 0.000 0.424 129 Q N 1.229 121.094 119.800 0.108 0.000 2.364 129 Q HA 0.094 4.434 4.340 -0.000 0.000 0.209 129 Q C 1.207 177.179 176.000 -0.046 0.000 0.977 129 Q CA 1.251 57.064 55.803 0.017 0.000 0.885 129 Q CB 0.128 28.939 28.738 0.120 0.000 0.941 129 Q HN 0.444 nan 8.270 nan 0.000 0.464 130 A N -1.101 121.703 122.820 -0.027 0.000 2.503 130 A HA 0.447 4.767 4.320 -0.000 0.000 0.263 130 A C 1.139 178.694 177.584 -0.049 0.000 1.258 130 A CA 0.382 52.403 52.037 -0.027 0.000 0.936 130 A CB 0.052 19.056 19.000 0.008 0.000 1.070 130 A HN 0.450 nan 8.150 nan 0.000 0.522 131 G N 0.229 108.966 108.800 -0.104 0.000 2.153 131 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.252 131 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.252 131 G C 0.063 174.941 174.900 -0.035 0.000 0.994 131 G CA 0.471 45.511 45.100 -0.100 0.000 0.698 131 G HN 0.444 nan 8.290 nan 0.000 0.521 132 K N 0.698 121.101 120.400 0.004 0.000 2.249 132 K HA 0.404 4.724 4.320 -0.000 0.000 0.280 132 K C -2.446 174.196 176.600 0.070 0.000 1.033 132 K CA -1.788 54.524 56.287 0.042 0.000 0.946 132 K CB 1.205 33.742 32.500 0.062 0.000 1.005 132 K HN 0.087 nan 8.250 nan 0.000 0.469 133 P HA 0.233 nan 4.420 nan 0.000 0.275 133 P C -0.558 176.821 177.300 0.133 0.000 1.228 133 P CA -0.175 62.977 63.100 0.086 0.000 0.786 133 P CB 0.581 32.319 31.700 0.063 0.000 0.927 134 L N 1.656 122.980 121.223 0.167 0.000 2.362 134 L HA 0.760 5.100 4.340 -0.000 0.000 0.271 134 L C 0.482 177.519 176.870 0.278 0.000 1.002 134 L CA -0.647 54.353 54.840 0.267 0.000 0.818 134 L CB 2.376 44.657 42.059 0.371 0.000 1.298 134 L HN 0.446 nan 8.230 nan 0.000 0.420 135 G N 1.805 110.791 108.800 0.310 0.000 2.702 135 G HA2 0.687 4.647 3.960 -0.000 0.000 0.295 135 G HA3 0.687 4.647 3.960 -0.000 0.000 0.295 135 G C -1.449 173.628 174.900 0.296 0.000 1.446 135 G CA -0.095 45.161 45.100 0.260 0.000 0.983 135 G HN 0.201 nan 8.290 nan 0.000 0.520 139 I N 2.427 123.078 120.570 0.136 0.000 3.226 139 I HA 0.341 4.510 4.170 -0.000 0.000 0.277 139 I C 2.154 178.283 176.117 0.020 0.000 1.243 139 I CA 1.949 63.301 61.300 0.087 0.000 1.459 139 I CB -0.253 37.842 38.000 0.158 0.000 1.093 139 I HN 0.575 nan 8.210 nan 0.000 0.453 140 A N 1.642 124.518 122.820 0.093 0.000 1.958 140 A HA -0.147 4.173 4.320 -0.000 0.000 0.221 140 A C 0.040 177.778 177.584 0.257 0.000 1.178 140 A CA 1.971 54.104 52.037 0.160 0.000 0.642 140 A CB -2.144 16.939 19.000 0.138 0.000 0.816 140 A HN 0.378 nan 8.150 nan 0.000 0.453 141 P HA -0.022 nan 4.420 nan 0.000 0.221 141 P C 0.914 178.138 177.300 -0.127 0.000 1.145 141 P CA 1.252 64.366 63.100 0.023 0.000 0.795 141 P CB -0.176 31.535 31.700 0.017 0.000 0.775 145 P HA -0.136 nan 4.420 nan 0.000 0.221 145 P C 1.137 178.366 177.300 -0.118 0.000 1.145 145 P CA 1.263 64.295 63.100 -0.113 0.000 0.795 145 P CB 0.129 31.791 31.700 -0.063 0.000 0.775 146 K N -1.343 118.983 120.400 -0.124 0.000 2.356 146 K HA 0.203 4.523 4.320 -0.000 0.000 0.195 146 K C 1.831 178.307 176.600 -0.207 0.000 1.037 146 K CA 0.436 56.653 56.287 -0.117 0.000 1.014 146 K CB -0.131 32.334 32.500 -0.058 0.000 0.815 146 K HN 0.272 nan 8.250 nan 0.000 0.507 147 I N -0.398 119.967 120.570 -0.342 0.000 2.585 147 I HA -0.038 4.132 4.170 -0.000 0.000 0.254 147 I C 0.186 175.774 176.117 -0.880 0.000 1.129 147 I CA 0.623 61.546 61.300 -0.628 0.000 1.455 147 I CB 0.232 37.722 38.000 -0.849 0.000 1.111 147 I HN -0.144 nan 8.210 nan 0.000 0.433 148 F N -0.297 119.437 119.950 -0.359 0.000 2.532 148 F HA 0.222 4.749 4.527 -0.000 0.000 0.321 148 F C 0.775 176.274 175.800 -0.501 0.000 1.089 148 F CA -0.765 56.888 58.000 -0.578 0.000 0.926 148 F CB 1.403 39.689 39.000 -1.189 0.000 1.168 148 F HN -0.283 nan 8.300 nan 0.000 0.459 149 D N 1.365 121.669 120.400 -0.161 0.000 2.213 149 D HA -0.009 4.631 4.640 -0.000 0.000 0.205 149 D C 0.323 176.605 176.300 -0.030 0.000 0.961 149 D CA 0.633 54.602 54.000 -0.051 0.000 0.853 149 D CB 0.085 40.923 40.800 0.063 0.000 0.967 149 D HN 0.251 nan 8.370 nan 0.000 0.496 150 F N -0.322 119.655 119.950 0.045 0.000 2.410 150 F HA 0.551 5.078 4.527 -0.000 0.000 0.334 150 F C -2.212 173.582 175.800 -0.011 0.000 1.134 150 F CA -2.699 55.305 58.000 0.008 0.000 1.227 150 F CB -0.783 38.211 39.000 -0.011 0.000 1.194 150 F HN -0.245 nan 8.300 nan 0.000 0.571 151 P HA 0.260 nan 4.420 nan 0.000 0.267 151 P C -0.881 176.458 177.300 0.065 0.000 1.200 151 P CA 0.061 63.195 63.100 0.058 0.000 0.772 151 P CB 0.650 32.392 31.700 0.070 0.000 0.855 152 L N 2.344 123.554 121.223 -0.023 0.000 2.393 152 L HA 0.505 4.845 4.340 -0.000 0.000 0.260 152 L C 0.311 177.156 176.870 -0.041 0.000 1.002 152 L CA -0.951 53.864 54.840 -0.042 0.000 0.818 152 L CB 2.372 44.346 42.059 -0.141 0.000 1.369 152 L HN 0.195 nan 8.230 nan 0.000 0.412 153 R N 2.689 123.163 120.500 -0.042 0.000 2.207 153 R HA 0.655 4.995 4.340 -0.000 0.000 0.334 153 R C -1.134 175.113 176.300 -0.087 0.000 1.013 153 R CA -0.490 55.577 56.100 -0.055 0.000 0.858 153 R CB 0.912 31.187 30.300 -0.042 0.000 1.094 153 R HN 0.370 nan 8.270 nan 0.000 0.457 154 L N -1.264 119.884 121.223 -0.124 0.000 2.503 154 L HA 0.743 5.083 4.340 -0.000 0.000 0.248 154 L C -0.514 176.187 176.870 -0.282 0.000 1.126 154 L CA -0.802 53.950 54.840 -0.146 0.000 0.929 154 L CB 1.816 43.808 42.059 -0.112 0.000 1.544 154 L HN 0.307 nan 8.230 nan 0.000 0.404 155 T N -0.058 114.366 114.554 -0.216 0.000 2.843 155 T HA 0.707 5.057 4.350 -0.000 0.000 0.302 155 T C -0.304 174.401 174.700 0.009 0.000 1.232 155 T CA 0.218 62.146 62.100 -0.287 0.000 1.009 155 T CB 1.905 70.661 68.868 -0.187 0.000 1.254 155 T HN 0.888 nan 8.240 nan 0.000 0.504 156 I N -2.046 118.647 120.570 0.206 0.000 4.050 156 I HA 0.695 4.864 4.170 -0.000 0.000 0.328 156 I C 0.817 177.048 176.117 0.189 0.000 1.439 156 I CA 0.035 61.444 61.300 0.182 0.000 1.099 156 I CB 0.275 38.377 38.000 0.171 0.000 1.469 156 I HN 1.063 nan 8.210 nan 0.000 0.572 157 G N 2.209 111.129 108.800 0.200 0.000 2.964 157 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.229 157 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.229 157 G C 0.617 175.631 174.900 0.190 0.000 1.395 157 G CA 0.765 45.954 45.100 0.148 0.000 1.060 157 G HN 0.803 nan 8.290 nan 0.000 0.568 158 T N -1.987 112.640 114.554 0.122 0.000 3.041 158 T HA 0.401 4.751 4.350 -0.000 0.000 0.276 158 T C 0.325 175.038 174.700 0.022 0.000 0.948 158 T CA 1.185 63.337 62.100 0.086 0.000 0.885 158 T CB 0.633 69.540 68.868 0.065 0.000 1.175 158 T HN 0.704 nan 8.240 nan 0.000 0.529 159 D N 2.726 123.141 120.400 0.025 0.000 2.455 159 D HA 0.059 4.699 4.640 -0.000 0.000 0.265 159 D C 1.690 177.955 176.300 -0.060 0.000 1.284 159 D CA 0.038 54.040 54.000 0.003 0.000 0.944 159 D CB 0.066 40.886 40.800 0.034 0.000 1.121 159 D HN 0.568 nan 8.370 nan 0.000 0.525 160 I N 1.073 121.611 120.570 -0.052 0.000 2.151 160 I HA -0.250 3.919 4.170 -0.000 0.000 0.243 160 I C 1.372 177.446 176.117 -0.071 0.000 1.080 160 I CA 1.131 62.385 61.300 -0.077 0.000 1.339 160 I CB -0.247 37.729 38.000 -0.039 0.000 1.039 160 I HN 0.264 nan 8.210 nan 0.000 0.409 161 D N 1.291 121.671 120.400 -0.034 0.000 2.116 161 D HA -0.161 4.479 4.640 -0.000 0.000 0.193 161 D C 2.275 178.570 176.300 -0.007 0.000 0.998 161 D CA 2.402 56.391 54.000 -0.018 0.000 0.836 161 D CB -0.205 40.592 40.800 -0.004 0.000 0.951 161 D HN 0.485 nan 8.370 nan 0.000 0.449 162 T N 0.855 115.412 114.554 0.004 0.000 2.857 162 T HA -0.023 4.327 4.350 -0.000 0.000 0.266 162 T C 2.078 176.779 174.700 0.001 0.000 1.048 162 T CA 1.108 63.240 62.100 0.054 0.000 1.139 162 T CB -0.154 68.769 68.868 0.092 0.000 0.874 162 T HN 0.167 nan 8.240 nan 0.000 0.455 163 A N 1.540 124.270 122.820 -0.151 0.000 1.940 163 A HA -0.177 4.143 4.320 -0.000 0.000 0.219 163 A C 2.207 179.721 177.584 -0.116 0.000 1.176 163 A CA 1.880 53.722 52.037 -0.325 0.000 0.631 163 A CB -0.609 17.909 19.000 -0.804 0.000 0.814 163 A HN 0.596 nan 8.150 nan 0.000 0.446 164 E N -0.064 120.091 120.200 -0.074 0.000 2.012 164 E HA -0.176 4.174 4.350 -0.000 0.000 0.197 164 E C 1.946 178.553 176.600 0.013 0.000 1.007 164 E CA 1.930 58.316 56.400 -0.025 0.000 0.816 164 E CB -0.233 29.455 29.700 -0.020 0.000 0.762 164 E HN 0.324 nan 8.360 nan 0.000 0.451 165 V N 1.662 121.598 119.914 0.036 0.000 2.370 165 V HA -0.302 3.818 4.120 -0.000 0.000 0.252 165 V C 2.511 178.667 176.094 0.103 0.000 1.068 165 V CA 1.667 64.014 62.300 0.078 0.000 1.061 165 V CB -0.553 31.350 31.823 0.133 0.000 0.656 165 V HN 0.344 nan 8.190 nan 0.000 0.455 166 L N -0.645 120.634 121.223 0.094 0.000 2.072 166 L HA -0.128 4.212 4.340 -0.000 0.000 0.205 166 L C 2.647 179.553 176.870 0.060 0.000 1.079 166 L CA 1.561 56.450 54.840 0.081 0.000 0.752 166 L CB -0.552 41.563 42.059 0.092 0.000 0.906 166 L HN 0.368 nan 8.230 nan 0.000 0.436 167 E N -0.066 120.167 120.200 0.055 0.000 2.106 167 E HA -0.127 4.222 4.350 -0.000 0.000 0.192 167 E C 0.678 177.297 176.600 0.032 0.000 0.984 167 E CA 0.531 56.959 56.400 0.046 0.000 0.806 167 E CB 0.100 29.825 29.700 0.043 0.000 0.750 167 E HN 0.520 nan 8.360 nan 0.000 0.458 171 A N 0.252 123.078 122.820 0.009 0.000 2.520 171 A HA 0.804 5.124 4.320 -0.000 0.000 0.298 171 A C -0.684 176.919 177.584 0.031 0.000 1.051 171 A CA -0.653 51.387 52.037 0.005 0.000 0.690 171 A CB 1.713 20.709 19.000 -0.007 0.000 1.281 171 A HN 0.298 nan 8.150 nan 0.000 0.402 172 E N 2.266 122.479 120.200 0.021 0.000 2.001 172 E HA 0.142 4.492 4.350 -0.000 0.000 0.279 172 E C -0.752 175.870 176.600 0.036 0.000 1.045 172 E CA -0.402 56.018 56.400 0.034 0.000 0.833 172 E CB 0.232 29.942 29.700 0.016 0.000 1.077 172 E HN 0.715 nan 8.360 nan 0.000 0.397 173 H N 4.250 123.319 119.070 -0.002 0.000 2.646 173 H HA 0.216 4.772 4.556 -0.000 0.000 0.325 173 H C -1.226 174.104 175.328 0.003 0.000 1.075 173 H CA -0.271 55.777 56.048 -0.001 0.000 1.421 173 H CB 1.001 30.766 29.762 0.005 0.000 1.461 173 H HN 0.226 nan 8.280 nan 0.000 0.525 174 V N 8.678 128.307 119.914 -0.474 0.000 2.350 174 V HA 0.206 4.326 4.120 -0.000 0.000 0.285 174 V C -2.137 173.840 176.094 -0.194 0.000 1.014 174 V CA -1.827 60.358 62.300 -0.191 0.000 0.831 174 V CB 1.250 32.986 31.823 -0.145 0.000 1.000 174 V HN 0.764 nan 8.190 nan 0.000 0.433 175 P HA 0.071 nan 4.420 nan 0.000 0.264 175 P C -0.535 176.798 177.300 0.054 0.000 1.183 175 P CA 0.227 63.438 63.100 0.185 0.000 0.763 175 P CB 0.385 32.170 31.700 0.141 0.000 0.807 176 C N 5.199 124.534 119.300 0.059 0.000 2.782 176 C HA 0.599 5.059 4.460 -0.000 0.000 0.328 176 C C -2.721 172.287 174.990 0.029 0.000 1.145 176 C CA -2.159 56.870 59.018 0.020 0.000 1.358 176 C CB 1.376 29.107 27.740 -0.016 0.000 1.841 176 C HN 0.461 nan 8.230 nan 0.000 0.477 177 P HA 0.216 nan 4.420 nan 0.000 0.276 177 P C 0.716 178.017 177.300 0.002 0.000 1.252 177 P CA -0.276 62.831 63.100 0.013 0.000 0.802 177 P CB 0.629 32.333 31.700 0.007 0.000 1.035 178 V N 0.849 120.760 119.914 -0.006 0.000 2.324 178 V HA -0.247 3.873 4.120 -0.000 0.000 0.250 178 V C 1.518 177.594 176.094 -0.031 0.000 1.060 178 V CA 2.491 64.775 62.300 -0.027 0.000 1.042 178 V CB -1.369 30.428 31.823 -0.043 0.000 0.650 178 V HN 0.659 nan 8.190 nan 0.000 0.450 179 D N -1.325 119.062 120.400 -0.022 0.000 2.324 179 D HA 0.065 4.705 4.640 -0.000 0.000 0.235 179 D C 0.277 176.569 176.300 -0.013 0.000 1.095 179 D CA 0.210 54.198 54.000 -0.020 0.000 0.871 179 D CB -0.024 40.766 40.800 -0.016 0.000 0.906 179 D HN 0.514 nan 8.370 nan 0.000 0.522 180 D N -0.141 120.252 120.400 -0.010 0.000 2.531 180 D HA 0.434 5.074 4.640 -0.000 0.000 0.244 180 D C -0.599 175.697 176.300 -0.007 0.000 1.090 180 D CA -0.871 53.124 54.000 -0.008 0.000 0.989 180 D CB 2.042 42.838 40.800 -0.006 0.000 1.433 180 D HN -0.038 nan 8.370 nan 0.000 0.492 181 I N -1.223 119.343 120.570 -0.007 0.000 3.206 181 I HA 0.722 4.892 4.170 -0.000 0.000 0.313 181 I C -1.405 174.703 176.117 -0.015 0.000 1.103 181 I CA -0.830 60.466 61.300 -0.007 0.000 0.985 181 I CB 1.177 39.179 38.000 0.002 0.000 1.240 181 I HN 0.198 nan 8.210 nan 0.000 0.464 182 V N 2.870 122.771 119.914 -0.022 0.000 2.604 182 V HA 0.633 4.753 4.120 -0.000 0.000 0.305 182 V C -0.341 175.738 176.094 -0.024 0.000 1.043 182 V CA -0.573 61.706 62.300 -0.035 0.000 0.888 182 V CB 2.110 33.890 31.823 -0.072 0.000 0.995 182 V HN 0.609 nan 8.190 nan 0.000 0.429 183 V N 2.947 122.848 119.914 -0.021 0.000 2.588 183 V HA 0.435 4.554 4.120 -0.000 0.000 0.304 183 V C -0.392 175.692 176.094 -0.017 0.000 1.042 183 V CA -0.623 61.669 62.300 -0.013 0.000 0.877 183 V CB 2.082 33.903 31.823 -0.004 0.000 0.996 183 V HN 0.897 nan 8.190 nan 0.000 0.425 184 D N 3.782 124.172 120.400 -0.017 0.000 2.524 184 D HA 0.125 4.765 4.640 -0.000 0.000 0.222 184 D C 1.124 177.420 176.300 -0.006 0.000 1.142 184 D CA -0.267 53.724 54.000 -0.015 0.000 0.973 184 D CB 0.905 41.692 40.800 -0.022 0.000 1.025 184 D HN 0.539 nan 8.370 nan 0.000 0.519 185 E N 2.096 122.291 120.200 -0.008 0.000 2.113 185 E HA -0.247 4.103 4.350 -0.000 0.000 0.210 185 E C 1.153 177.746 176.600 -0.011 0.000 1.040 185 E CA 1.406 57.801 56.400 -0.008 0.000 0.847 185 E CB 0.060 29.754 29.700 -0.011 0.000 0.755 185 E HN 0.642 nan 8.360 nan 0.000 0.459 186 D N 0.353 120.744 120.400 -0.014 0.000 2.092 186 D HA -0.147 4.493 4.640 -0.000 0.000 0.193 186 D C 1.299 177.589 176.300 -0.018 0.000 0.994 186 D CA 1.244 55.228 54.000 -0.026 0.000 0.828 186 D CB -0.574 40.206 40.800 -0.033 0.000 0.963 186 D HN 0.257 nan 8.370 nan 0.000 0.450 187 N N 0.284 118.998 118.700 0.024 0.000 2.322 187 N HA 0.051 4.791 4.740 -0.000 0.000 0.194 187 N C -0.525 175.033 175.510 0.080 0.000 1.126 187 N CA -0.031 53.081 53.050 0.103 0.000 0.845 187 N CB 0.163 38.749 38.487 0.165 0.000 0.976 187 N HN 0.052 nan 8.380 nan 0.000 0.475 188 K N 0.581 120.997 120.400 0.027 0.000 3.451 188 K HA -0.180 4.140 4.320 -0.000 0.000 0.273 188 K C -1.023 175.605 176.600 0.046 0.000 0.944 188 K CA 0.545 56.849 56.287 0.028 0.000 0.734 188 K CB -1.569 30.944 32.500 0.022 0.000 1.437 188 K HN 0.370 nan 8.250 nan 0.000 0.454 189 I N 1.222 121.806 120.570 0.023 0.000 2.410 189 I HA 0.238 4.408 4.170 -0.000 0.000 0.286 189 I C 0.011 176.141 176.117 0.022 0.000 1.009 189 I CA -1.209 60.104 61.300 0.020 0.000 1.111 189 I CB 1.731 39.697 38.000 -0.058 0.000 1.262 189 I HN -0.161 nan 8.210 nan 0.000 0.443 190 V N 4.715 124.665 119.914 0.061 0.000 2.483 190 V HA 0.660 4.780 4.120 -0.000 0.000 0.295 190 V C 0.210 176.351 176.094 0.078 0.000 1.035 190 V CA -0.387 61.944 62.300 0.052 0.000 0.896 190 V CB 1.843 33.697 31.823 0.053 0.000 0.986 190 V HN 0.862 nan 8.190 nan 0.000 0.447 191 T N 0.126 114.707 114.554 0.045 0.000 2.900 191 T HA 0.778 5.128 4.350 -0.000 0.000 0.303 191 T C -0.658 174.061 174.700 0.031 0.000 1.142 191 T CA -0.689 61.446 62.100 0.059 0.000 1.007 191 T CB 2.195 71.082 68.868 0.031 0.000 1.156 191 T HN 0.582 nan 8.240 nan 0.000 0.490 192 T N 2.734 117.314 114.554 0.042 0.000 2.956 192 T HA 0.613 4.963 4.350 -0.000 0.000 0.312 192 T C -3.051 171.668 174.700 0.032 0.000 1.151 192 T CA -1.025 61.089 62.100 0.023 0.000 1.024 192 T CB 1.989 70.866 68.868 0.016 0.000 1.140 192 T HN 0.489 nan 8.240 nan 0.000 0.473 193 P HA 0.545 nan 4.420 nan 0.000 0.281 193 P C -0.513 176.788 177.300 0.002 0.000 1.252 193 P CA -0.185 62.936 63.100 0.035 0.000 0.778 193 P CB 1.058 32.780 31.700 0.036 0.000 0.895 194 A N 3.192 126.017 122.820 0.008 0.000 2.899 194 A HA 0.361 4.681 4.320 -0.000 0.000 0.209 194 A C -0.033 177.464 177.584 -0.144 0.000 2.128 194 A CA 0.136 52.130 52.037 -0.073 0.000 1.768 194 A CB -0.709 18.299 19.000 0.012 0.000 1.238 194 A HN 0.406 nan 8.150 nan 0.000 0.375 198 A N 0.730 123.498 122.820 -0.087 0.000 2.540 198 A HA 0.187 4.507 4.320 -0.000 0.000 0.239 198 A C 0.904 178.480 177.584 -0.014 0.000 1.061 198 A CA 0.510 52.436 52.037 -0.185 0.000 0.758 198 A CB 0.392 19.017 19.000 -0.625 0.000 0.991 198 A HN 0.315 nan 8.150 nan 0.000 0.502 199 Q N 0.390 120.200 119.800 0.016 0.000 2.392 199 Q HA 0.092 4.432 4.340 -0.000 0.000 0.219 199 Q C -0.243 175.839 176.000 0.137 0.000 0.895 199 Q CA 0.955 56.813 55.803 0.091 0.000 0.929 199 Q CB 0.186 28.958 28.738 0.056 0.000 1.077 199 Q HN 1.019 nan 8.270 nan 0.000 0.532 200 N N -1.925 116.840 118.700 0.109 0.000 2.825 200 N HA 0.201 4.941 4.740 -0.000 0.000 0.253 200 N C 0.051 175.644 175.510 0.137 0.000 1.426 200 N CA -0.621 52.521 53.050 0.153 0.000 0.851 200 N CB 0.358 38.893 38.487 0.081 0.000 1.470 200 N HN -0.123 nan 8.380 nan 0.000 0.517 201 I N -0.374 120.308 120.570 0.188 0.000 2.493 201 I HA -0.104 4.066 4.170 -0.000 0.000 0.254 201 I C 1.892 178.015 176.117 0.010 0.000 1.160 201 I CA 1.378 62.766 61.300 0.147 0.000 1.445 201 I CB -0.251 37.754 38.000 0.009 0.000 1.086 201 I HN 0.778 nan 8.210 nan 0.000 0.433 202 A N 0.209 123.028 122.820 -0.002 0.000 1.902 202 A HA -0.246 4.074 4.320 -0.000 0.000 0.217 202 A C 2.165 179.726 177.584 -0.039 0.000 1.181 202 A CA 1.763 53.788 52.037 -0.021 0.000 0.623 202 A CB -0.602 18.391 19.000 -0.012 0.000 0.818 202 A HN 0.516 nan 8.150 nan 0.000 0.443 203 E N -0.382 119.788 120.200 -0.050 0.000 2.031 203 E HA -0.139 4.211 4.350 -0.000 0.000 0.193 203 E C 2.367 178.895 176.600 -0.119 0.000 0.994 203 E CA 1.042 57.397 56.400 -0.075 0.000 0.800 203 E CB -0.288 29.364 29.700 -0.079 0.000 0.752 203 E HN 0.597 nan 8.360 nan 0.000 0.447 204 A N 1.298 123.995 122.820 -0.205 0.000 1.908 204 A HA -0.215 4.105 4.320 -0.000 0.000 0.218 204 A C 2.370 179.889 177.584 -0.109 0.000 1.181 204 A CA 1.976 53.859 52.037 -0.257 0.000 0.627 204 A CB -0.792 17.933 19.000 -0.460 0.000 0.818 204 A HN 0.339 nan 8.150 nan 0.000 0.445 205 A N -0.720 122.060 122.820 -0.066 0.000 1.908 205 A HA -0.135 4.185 4.320 -0.000 0.000 0.218 205 A C 2.451 180.014 177.584 -0.034 0.000 1.181 205 A CA 2.286 54.302 52.037 -0.035 0.000 0.627 205 A CB -1.155 17.828 19.000 -0.029 0.000 0.818 205 A HN 0.680 nan 8.150 nan 0.000 0.445 206 S N -0.593 115.083 115.700 -0.040 0.000 2.380 206 S HA -0.170 4.300 4.470 -0.000 0.000 0.229 206 S C 2.051 176.635 174.600 -0.027 0.000 1.050 206 S CA 2.406 60.588 58.200 -0.031 0.000 1.100 206 S CB -0.883 62.297 63.200 -0.033 0.000 0.984 206 S HN 0.763 nan 8.310 nan 0.000 0.434 207 G N 0.931 109.710 108.800 -0.035 0.000 2.394 207 G HA2 -0.023 3.937 3.960 -0.000 0.000 0.215 207 G HA3 -0.023 3.937 3.960 -0.000 0.000 0.215 207 G C 1.490 176.382 174.900 -0.014 0.000 1.165 207 G CA 0.773 45.858 45.100 -0.025 0.000 0.784 207 G HN 0.585 nan 8.290 nan 0.000 0.535 208 I N 1.206 121.765 120.570 -0.018 0.000 2.264 208 I HA -0.165 4.005 4.170 -0.000 0.000 0.248 208 I C 2.195 178.312 176.117 -0.000 0.000 1.111 208 I CA 1.188 62.486 61.300 -0.004 0.000 1.382 208 I CB -0.224 37.776 38.000 -0.000 0.000 1.060 208 I HN 0.074 nan 8.210 nan 0.000 0.418 209 D N 1.177 121.574 120.400 -0.006 0.000 2.097 209 D HA -0.161 4.479 4.640 -0.000 0.000 0.195 209 D C 2.171 178.471 176.300 0.000 0.000 0.989 209 D CA 1.254 55.252 54.000 -0.003 0.000 0.827 209 D CB -0.191 40.605 40.800 -0.007 0.000 0.966 209 D HN 0.321 nan 8.370 nan 0.000 0.456 210 K N 0.384 120.783 120.400 -0.002 0.000 2.057 210 K HA -0.103 4.217 4.320 -0.000 0.000 0.207 210 K C 2.280 178.884 176.600 0.007 0.000 1.049 210 K CA 0.409 56.697 56.287 0.001 0.000 0.931 210 K CB -0.234 32.265 32.500 -0.002 0.000 0.714 210 K HN 0.103 nan 8.250 nan 0.000 0.440 211 L N 0.873 122.103 121.223 0.011 0.000 1.994 211 L HA -0.213 4.127 4.340 -0.000 0.000 0.208 211 L C 2.136 179.020 176.870 0.024 0.000 1.071 211 L CA 1.258 56.111 54.840 0.021 0.000 0.745 211 L CB -0.198 41.877 42.059 0.027 0.000 0.892 211 L HN -0.062 nan 8.230 nan 0.000 0.431 212 V N -0.796 119.129 119.914 0.019 0.000 2.343 212 V HA -0.284 3.836 4.120 -0.000 0.000 0.247 212 V C 2.638 178.742 176.094 0.017 0.000 1.051 212 V CA 1.981 64.292 62.300 0.019 0.000 1.036 212 V CB -0.456 31.375 31.823 0.012 0.000 0.654 212 V HN 0.464 nan 8.190 nan 0.000 0.451 213 S N -0.619 115.088 115.700 0.012 0.000 2.370 213 S HA -0.231 4.239 4.470 -0.000 0.000 0.226 213 S C 2.163 176.770 174.600 0.012 0.000 1.033 213 S CA 1.773 59.979 58.200 0.010 0.000 1.011 213 S CB -0.326 62.877 63.200 0.006 0.000 0.852 213 S HN 0.457 nan 8.310 nan 0.000 0.457 214 R N 1.316 121.825 120.500 0.014 0.000 2.090 214 R HA 0.076 4.416 4.340 -0.000 0.000 0.228 214 R C 1.944 178.258 176.300 0.023 0.000 1.110 214 R CA 1.166 57.276 56.100 0.016 0.000 0.973 214 R CB -1.047 29.262 30.300 0.016 0.000 0.869 214 R HN 0.273 nan 8.270 nan 0.000 0.440 215 V N 0.791 120.723 119.914 0.030 0.000 2.343 215 V HA -0.211 3.909 4.120 -0.000 0.000 0.247 215 V C 2.311 178.424 176.094 0.032 0.000 1.051 215 V CA 1.737 64.061 62.300 0.040 0.000 1.036 215 V CB -0.435 31.419 31.823 0.050 0.000 0.654 215 V HN 0.275 nan 8.190 nan 0.000 0.451 216 L N -0.685 120.553 121.223 0.025 0.000 2.046 216 L HA -0.149 4.191 4.340 -0.000 0.000 0.208 216 L C 2.484 179.364 176.870 0.017 0.000 1.077 216 L CA 1.115 55.968 54.840 0.021 0.000 0.747 216 L CB -0.611 41.458 42.059 0.016 0.000 0.896 216 L HN 0.200 nan 8.230 nan 0.000 0.432 217 V N 0.282 120.204 119.914 0.014 0.000 2.261 217 V HA -0.305 3.814 4.120 -0.000 0.000 0.246 217 V C 2.404 178.504 176.094 0.010 0.000 1.047 217 V CA 1.739 64.045 62.300 0.010 0.000 1.015 217 V CB -0.392 31.436 31.823 0.008 0.000 0.642 217 V HN 0.355 nan 8.190 nan 0.000 0.446 218 L N 0.127 121.358 121.223 0.014 0.000 2.187 218 L HA -0.182 4.158 4.340 -0.000 0.000 0.213 218 L C 2.660 179.538 176.870 0.014 0.000 1.100 218 L CA 1.305 56.153 54.840 0.013 0.000 0.765 218 L CB -0.851 41.219 42.059 0.018 0.000 0.904 218 L HN 0.399 nan 8.230 nan 0.000 0.437 219 A N -0.589 122.242 122.820 0.019 0.000 2.024 219 A HA -0.130 4.190 4.320 -0.000 0.000 0.220 219 A C 1.319 178.911 177.584 0.013 0.000 1.164 219 A CA 1.116 53.165 52.037 0.020 0.000 0.643 219 A CB -0.246 18.769 19.000 0.024 0.000 0.806 219 A HN 0.412 nan 8.150 nan 0.000 0.451 220 E N 0.000 120.206 120.200 0.009 0.000 2.725 220 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 220 E CA 0.000 56.403 56.400 0.005 0.000 0.976 220 E CB 0.000 29.703 29.700 0.005 0.000 0.812 220 E HN 0.000 nan 8.360 nan 0.000 0.440