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 3nk5_1_B DATA FIRST_RESID -1 DATA SEQUENCE SHMFRKLAAE CFGTFWLVFG GCGSAVLAAG FPALGIGFAG VALAWGLTVL DATA SEQUENCE TMAFAVGHIS GGHFNPAVTI GLWAGGRFPA KEVVGYVIAQ VVGGIVAAAL DATA SEQUENCE LYLIASGKTG FDAAASGFAS NGYGEHSPGG YSMLSALVVE LVLSAGFLLV DATA SEQUENCE IHGATDKFAP AGFAPIAIGL ALTLIHLISI PVTNTSVNPA RSTAVAIFQG DATA SEQUENCE GWALEQLWFF WVVPIVGGII GGLIYRTLLE KRD 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 0.000 174.723 174.600 0.205 0.000 1.055 -1 S CA 0.000 58.265 58.200 0.109 0.000 1.107 -1 S CB 0.000 63.257 63.200 0.095 0.000 0.593 0 H N 1.156 120.260 119.070 0.057 0.000 2.652 0 H HA 0.307 4.863 4.556 -0.000 0.000 0.349 0 H C 1.323 176.705 175.328 0.089 0.000 1.099 0 H CA -0.008 56.093 56.048 0.089 0.000 1.417 0 H CB 1.080 30.925 29.762 0.137 0.000 1.457 0 H HN 0.133 nan 8.280 nan 0.000 0.568 1 M N 3.663 123.367 119.600 0.173 0.000 2.195 1 M HA -0.213 4.267 4.480 -0.001 0.000 0.260 1 M C 1.699 178.082 176.300 0.139 0.000 1.066 1 M CA 1.571 56.961 55.300 0.149 0.000 1.089 1 M CB -0.714 31.960 32.600 0.123 0.000 1.377 1 M HN 0.660 nan 8.290 nan 0.000 0.411 2 F N 0.666 120.665 119.950 0.082 0.000 2.113 2 F HA -0.114 4.413 4.527 0.000 0.000 0.297 2 F C 1.907 177.734 175.800 0.045 0.000 1.103 2 F CA 1.775 59.808 58.000 0.056 0.000 1.248 2 F CB -0.662 38.375 39.000 0.061 0.000 0.999 2 F HN 0.196 nan 8.300 nan 0.000 0.475 3 R N 0.913 121.004 120.500 -0.681 0.000 2.096 3 R HA -0.082 4.258 4.340 -0.001 0.000 0.235 3 R C 2.118 178.233 176.300 -0.308 0.000 1.127 3 R CA 1.665 57.402 56.100 -0.604 0.000 0.968 3 R CB -0.645 29.476 30.300 -0.298 0.000 0.861 3 R HN 0.313 nan 8.270 nan 0.000 0.440 4 K N 1.098 121.400 120.400 -0.164 0.000 2.057 4 K HA -0.077 4.243 4.320 -0.001 0.000 0.207 4 K C 2.183 178.606 176.600 -0.296 0.000 1.049 4 K CA 1.193 57.388 56.287 -0.154 0.000 0.931 4 K CB -0.251 32.250 32.500 0.003 0.000 0.714 4 K HN 0.155 nan 8.250 nan 0.000 0.440 5 L N 0.767 121.847 121.223 -0.238 0.000 2.042 5 L HA -0.209 4.131 4.340 -0.001 0.000 0.210 5 L C 2.680 179.402 176.870 -0.247 0.000 1.076 5 L CA 1.184 55.877 54.840 -0.244 0.000 0.749 5 L CB -0.698 41.316 42.059 -0.076 0.000 0.893 5 L HN 0.224 nan 8.230 nan 0.000 0.432 6 A N 0.095 122.745 122.820 -0.284 0.000 1.877 6 A HA -0.188 4.131 4.320 -0.001 0.000 0.216 6 A C 2.563 180.057 177.584 -0.150 0.000 1.186 6 A CA 1.790 53.644 52.037 -0.304 0.000 0.620 6 A CB -0.739 18.059 19.000 -0.336 0.000 0.822 6 A HN 0.406 nan 8.150 nan 0.000 0.443 7 A N -0.402 122.365 122.820 -0.088 0.000 1.883 7 A HA -0.195 4.125 4.320 -0.001 0.000 0.217 7 A C 1.950 179.583 177.584 0.082 0.000 1.186 7 A CA 1.811 53.862 52.037 0.023 0.000 0.624 7 A CB -0.491 18.478 19.000 -0.052 0.000 0.822 7 A HN 0.475 nan 8.150 nan 0.000 0.444 8 E N -0.778 119.374 120.200 -0.080 0.000 2.153 8 E HA -0.162 4.187 4.350 -0.001 0.000 0.194 8 E C 2.138 178.784 176.600 0.076 0.000 0.988 8 E CA 1.086 57.480 56.400 -0.009 0.000 0.811 8 E CB -0.761 28.719 29.700 -0.367 0.000 0.746 8 E HN 0.657 nan 8.360 nan 0.000 0.466 9 C N -0.216 119.037 119.300 -0.079 0.000 2.489 9 C HA -0.068 4.392 4.460 -0.001 0.000 0.279 9 C C 2.594 177.539 174.990 -0.075 0.000 1.266 9 C CA 0.281 59.223 59.018 -0.127 0.000 1.707 9 C CB -1.348 26.187 27.740 -0.341 0.000 2.059 9 C HN 0.353 nan 8.230 nan 0.000 0.481 10 F N 1.214 121.159 119.950 -0.009 0.000 2.171 10 F HA 0.029 4.556 4.527 -0.000 0.000 0.300 10 F C 2.589 178.390 175.800 0.001 0.000 1.090 10 F CA 1.288 59.256 58.000 -0.055 0.000 1.293 10 F CB -0.780 38.122 39.000 -0.163 0.000 1.013 10 F HN 0.398 nan 8.300 nan 0.000 0.486 11 G N -0.607 108.252 108.800 0.098 0.000 2.440 11 G HA2 -0.224 3.736 3.960 -0.001 0.000 0.218 11 G HA3 -0.224 3.736 3.960 -0.001 0.000 0.218 11 G C 1.608 176.398 174.900 -0.182 0.000 1.154 11 G CA 1.561 46.443 45.100 -0.363 0.000 0.767 11 G HN 0.289 nan 8.290 nan 0.000 0.552 12 T N 0.409 115.040 114.554 0.129 0.000 3.014 12 T HA 0.027 4.377 4.350 -0.001 0.000 0.263 12 T C 1.848 176.688 174.700 0.233 0.000 1.078 12 T CA 0.572 62.797 62.100 0.208 0.000 1.135 12 T CB -0.161 68.853 68.868 0.244 0.000 0.895 12 T HN 0.247 nan 8.240 nan 0.000 0.480 13 F N 1.197 121.224 119.950 0.128 0.000 2.069 13 F HA -0.106 4.421 4.527 -0.001 0.000 0.298 13 F C 2.226 178.151 175.800 0.209 0.000 1.113 13 F CA 1.252 59.349 58.000 0.162 0.000 1.214 13 F CB -0.433 38.667 39.000 0.166 0.000 0.978 13 F HN 0.240 nan 8.300 nan 0.000 0.474 14 W N 1.032 122.517 121.300 0.307 0.000 2.321 14 W HA -0.280 4.379 4.660 -0.001 0.000 0.306 14 W C 2.280 178.771 176.519 -0.047 0.000 1.217 14 W CA 1.718 59.137 57.345 0.124 0.000 1.257 14 W CB -0.530 28.940 29.460 0.017 0.000 1.145 14 W HN 0.268 nan 8.180 nan 0.000 0.509 15 L N 0.194 121.461 121.223 0.074 0.000 2.027 15 L HA -0.227 4.113 4.340 -0.001 0.000 0.206 15 L C 2.281 179.009 176.870 -0.237 0.000 1.074 15 L CA 1.563 56.381 54.840 -0.037 0.000 0.745 15 L CB -0.888 41.283 42.059 0.187 0.000 0.898 15 L HN -0.241 nan 8.230 nan 0.000 0.433 16 V N -0.591 119.269 119.914 -0.090 0.000 2.358 16 V HA -0.292 3.827 4.120 -0.001 0.000 0.246 16 V C 2.209 178.082 176.094 -0.368 0.000 1.047 16 V CA 2.069 64.280 62.300 -0.148 0.000 1.035 16 V CB -0.692 31.120 31.823 -0.019 0.000 0.658 16 V HN 0.488 nan 8.190 nan 0.000 0.452 17 F N 1.647 121.262 119.950 -0.557 0.000 2.171 17 F HA -0.047 4.480 4.527 -0.001 0.000 0.300 17 F C 2.141 177.554 175.800 -0.645 0.000 1.090 17 F CA 1.730 59.353 58.000 -0.627 0.000 1.293 17 F CB -0.525 38.005 39.000 -0.783 0.000 1.013 17 F HN 0.150 nan 8.300 nan 0.000 0.486 18 G N -0.798 107.638 108.800 -0.607 0.000 2.395 18 G HA2 -0.072 3.887 3.960 -0.001 0.000 0.214 18 G HA3 -0.072 3.887 3.960 -0.001 0.000 0.214 18 G C 1.871 176.218 174.900 -0.921 0.000 1.177 18 G CA 0.561 45.206 45.100 -0.759 0.000 0.794 18 G HN 0.556 nan 8.290 nan 0.000 0.532 19 G N 0.282 108.276 108.800 -1.343 0.000 2.434 19 G HA2 -0.211 3.748 3.960 -0.001 0.000 0.214 19 G HA3 -0.211 3.748 3.960 -0.001 0.000 0.214 19 G C 1.847 176.055 174.900 -1.153 0.000 1.202 19 G CA 1.440 45.164 45.100 -2.294 0.000 0.788 19 G HN 0.439 nan 8.290 nan 0.000 0.539 20 C N 0.934 119.801 119.300 -0.721 0.000 2.457 20 C HA 0.170 4.629 4.460 -0.001 0.000 0.278 20 C C 3.219 177.902 174.990 -0.511 0.000 1.309 20 C CA 0.345 59.119 59.018 -0.406 0.000 1.735 20 C CB -1.075 26.448 27.740 -0.362 0.000 1.992 20 C HN 0.505 nan 8.230 nan 0.000 0.493 21 G N 1.381 109.785 108.800 -0.659 0.000 2.446 21 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.217 21 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.217 21 G C 1.814 176.426 174.900 -0.480 0.000 1.168 21 G CA 1.605 46.294 45.100 -0.686 0.000 0.771 21 G HN 0.644 nan 8.290 nan 0.000 0.551 22 S N 1.150 116.573 115.700 -0.461 0.000 2.383 22 S HA 0.181 4.651 4.470 -0.001 0.000 0.227 22 S C 2.597 177.082 174.600 -0.193 0.000 1.026 22 S CA 1.489 59.502 58.200 -0.312 0.000 0.981 22 S CB -0.418 62.590 63.200 -0.320 0.000 0.818 22 S HN 0.618 nan 8.310 nan 0.000 0.472 23 A N 1.436 124.146 122.820 -0.184 0.000 1.877 23 A HA 0.073 4.392 4.320 -0.001 0.000 0.216 23 A C 2.437 179.996 177.584 -0.042 0.000 1.186 23 A CA 1.775 53.781 52.037 -0.051 0.000 0.620 23 A CB -1.083 17.913 19.000 -0.006 0.000 0.822 23 A HN 0.477 nan 8.150 nan 0.000 0.443 24 V N -0.190 119.650 119.914 -0.123 0.000 2.407 24 V HA -0.143 3.977 4.120 -0.001 0.000 0.245 24 V C 2.455 178.522 176.094 -0.044 0.000 1.041 24 V CA 1.742 64.004 62.300 -0.063 0.000 1.040 24 V CB -0.578 31.157 31.823 -0.146 0.000 0.671 24 V HN 0.533 nan 8.190 nan 0.000 0.455 25 L N -0.478 120.675 121.223 -0.117 0.000 2.202 25 L HA 0.167 4.507 4.340 -0.001 0.000 0.205 25 L C 2.220 179.093 176.870 0.006 0.000 1.083 25 L CA 1.324 56.117 54.840 -0.078 0.000 0.790 25 L CB -0.412 41.553 42.059 -0.156 0.000 0.942 25 L HN 0.330 nan 8.230 nan 0.000 0.452 26 A N -0.978 121.830 122.820 -0.021 0.000 2.226 26 A HA 0.438 4.757 4.320 -0.001 0.000 0.207 26 A C 2.254 179.868 177.584 0.050 0.000 1.293 26 A CA 0.623 52.665 52.037 0.008 0.000 0.968 26 A CB -0.137 18.812 19.000 -0.085 0.000 1.044 26 A HN 0.163 nan 8.150 nan 0.000 0.493 27 A N 0.263 123.108 122.820 0.042 0.000 1.873 27 A HA 0.067 4.386 4.320 -0.001 0.000 0.218 27 A C 2.037 179.654 177.584 0.055 0.000 1.193 27 A CA 2.032 54.106 52.037 0.062 0.000 0.629 27 A CB -1.145 17.923 19.000 0.112 0.000 0.826 27 A HN 0.979 nan 8.150 nan 0.000 0.447 28 G N -2.294 106.547 108.800 0.068 0.000 3.371 28 G HA2 0.353 4.313 3.960 -0.001 0.000 0.248 28 G HA3 0.353 4.313 3.960 -0.001 0.000 0.248 28 G C 0.106 175.044 174.900 0.063 0.000 1.161 28 G CA -0.452 44.672 45.100 0.041 0.000 0.796 28 G HN 0.299 nan 8.290 nan 0.000 0.539 29 F N 2.862 122.796 119.950 -0.026 0.000 2.608 29 F HA 0.254 4.780 4.527 -0.001 0.000 0.380 29 F C -1.531 174.255 175.800 -0.024 0.000 1.083 29 F CA -2.248 55.737 58.000 -0.024 0.000 1.266 29 F CB 0.739 39.721 39.000 -0.030 0.000 1.076 29 F HN -0.026 nan 8.300 nan 0.000 0.574 30 P HA 0.165 nan 4.420 nan 0.000 0.267 30 P C 0.145 177.501 177.300 0.093 0.000 1.205 30 P CA 1.213 64.249 63.100 -0.106 0.000 0.765 30 P CB 1.113 32.678 31.700 -0.225 0.000 0.828 31 A N 3.526 126.387 122.820 0.067 0.000 2.617 31 A HA -0.266 4.053 4.320 -0.001 0.000 0.236 31 A C 1.158 178.801 177.584 0.098 0.000 0.551 31 A CA 1.875 53.955 52.037 0.073 0.000 1.144 31 A CB -2.504 16.537 19.000 0.067 0.000 1.384 31 A HN 0.490 nan 8.150 nan 0.000 0.694 32 L N -0.122 121.211 121.223 0.183 0.000 2.731 32 L HA 0.416 4.755 4.340 -0.001 0.000 0.240 32 L C 1.572 178.485 176.870 0.072 0.000 1.120 32 L CA 0.136 55.037 54.840 0.101 0.000 0.913 32 L CB 0.296 42.383 42.059 0.048 0.000 1.213 32 L HN 0.653 nan 8.230 nan 0.000 0.515 33 G N 0.902 109.800 108.800 0.164 0.000 2.690 33 G HA2 0.094 4.053 3.960 -0.001 0.000 0.239 33 G HA3 0.094 4.053 3.960 -0.001 0.000 0.239 33 G C 0.964 175.885 174.900 0.035 0.000 1.233 33 G CA -0.117 45.055 45.100 0.121 0.000 0.847 33 G HN 0.369 nan 8.290 nan 0.000 0.588 34 I N -1.218 119.362 120.570 0.017 0.000 3.603 34 I HA 0.426 4.595 4.170 -0.001 0.000 0.297 34 I C 1.145 177.272 176.117 0.018 0.000 1.269 34 I CA 0.374 61.674 61.300 0.001 0.000 1.361 34 I CB -0.575 37.413 38.000 -0.020 0.000 1.063 34 I HN 0.962 nan 8.210 nan 0.000 0.448 35 G N 1.433 110.240 108.800 0.011 0.000 2.877 35 G HA2 -0.303 3.657 3.960 -0.001 0.000 0.279 35 G HA3 -0.303 3.657 3.960 -0.001 0.000 0.279 35 G C 0.129 175.118 174.900 0.148 0.000 1.431 35 G CA 0.163 45.252 45.100 -0.018 0.000 0.883 35 G HN 0.378 nan 8.290 nan 0.000 0.547 36 F N 0.614 120.589 119.950 0.041 0.000 2.154 36 F HA -0.153 4.373 4.527 -0.001 0.000 0.301 36 F C 3.148 178.981 175.800 0.055 0.000 1.087 36 F CA 1.544 59.578 58.000 0.057 0.000 1.274 36 F CB -0.359 38.676 39.000 0.058 0.000 1.009 36 F HN 0.631 nan 8.300 nan 0.000 0.485 37 A N 0.458 123.414 122.820 0.225 0.000 1.898 37 A HA -0.070 4.250 4.320 -0.001 0.000 0.216 37 A C 2.433 180.075 177.584 0.097 0.000 1.181 37 A CA 1.706 53.826 52.037 0.137 0.000 0.620 37 A CB -1.423 17.633 19.000 0.093 0.000 0.819 37 A HN 0.390 nan 8.150 nan 0.000 0.442 38 G N -0.815 108.030 108.800 0.076 0.000 2.421 38 G HA2 -0.002 3.958 3.960 -0.001 0.000 0.217 38 G HA3 -0.002 3.958 3.960 -0.001 0.000 0.217 38 G C 1.452 176.358 174.900 0.010 0.000 1.143 38 G CA 1.042 46.158 45.100 0.028 0.000 0.784 38 G HN 0.287 nan 8.290 nan 0.000 0.541 39 V N 1.557 121.507 119.914 0.060 0.000 2.343 39 V HA -0.139 3.981 4.120 -0.001 0.000 0.247 39 V C 3.302 179.436 176.094 0.067 0.000 1.051 39 V CA 1.987 64.310 62.300 0.038 0.000 1.036 39 V CB -0.738 31.174 31.823 0.148 0.000 0.654 39 V HN 0.455 nan 8.190 nan 0.000 0.451 40 A N -0.281 122.608 122.820 0.114 0.000 1.902 40 A HA -0.189 4.131 4.320 -0.001 0.000 0.217 40 A C 2.159 179.775 177.584 0.054 0.000 1.181 40 A CA 2.024 54.121 52.037 0.100 0.000 0.623 40 A CB -0.570 18.515 19.000 0.142 0.000 0.818 40 A HN 0.434 nan 8.150 nan 0.000 0.443 41 L N -0.114 121.132 121.223 0.038 0.000 1.989 41 L HA -0.102 4.237 4.340 -0.001 0.000 0.211 41 L C 2.765 179.617 176.870 -0.029 0.000 1.071 41 L CA 2.264 57.116 54.840 0.020 0.000 0.749 41 L CB -0.976 41.093 42.059 0.015 0.000 0.890 41 L HN 0.378 nan 8.230 nan 0.000 0.431 42 A N -1.005 121.749 122.820 -0.110 0.000 1.884 42 A HA -0.321 3.999 4.320 -0.001 0.000 0.219 42 A C 2.130 179.548 177.584 -0.276 0.000 1.197 42 A CA 2.381 54.271 52.037 -0.244 0.000 0.637 42 A CB -1.628 17.141 19.000 -0.386 0.000 0.827 42 A HN 0.676 nan 8.150 nan 0.000 0.450 43 W N -0.639 120.496 121.300 -0.274 0.000 2.317 43 W HA -0.139 4.521 4.660 -0.001 0.000 0.318 43 W C 2.630 179.061 176.519 -0.147 0.000 1.227 43 W CA 1.543 58.696 57.345 -0.321 0.000 1.269 43 W CB -0.673 28.334 29.460 -0.755 0.000 1.155 43 W HN 0.414 nan 8.180 nan 0.000 0.484 44 G N -0.285 108.603 108.800 0.148 0.000 2.422 44 G HA2 -0.205 3.754 3.960 -0.001 0.000 0.218 44 G HA3 -0.205 3.754 3.960 -0.001 0.000 0.218 44 G C 1.394 176.380 174.900 0.144 0.000 1.140 44 G CA 0.922 46.116 45.100 0.157 0.000 0.775 44 G HN 0.208 nan 8.290 nan 0.000 0.545 45 L N 1.230 122.506 121.223 0.089 0.000 2.179 45 L HA -0.031 4.308 4.340 -0.001 0.000 0.208 45 L C 3.323 180.280 176.870 0.146 0.000 1.096 45 L CA 1.474 56.380 54.840 0.109 0.000 0.779 45 L CB -0.859 41.238 42.059 0.063 0.000 0.922 45 L HN 0.402 nan 8.230 nan 0.000 0.443 46 T N -2.762 111.825 114.554 0.055 0.000 2.720 46 T HA -0.159 4.191 4.350 -0.001 0.000 0.268 46 T C 1.778 176.633 174.700 0.259 0.000 1.037 46 T CA 1.435 63.598 62.100 0.105 0.000 1.144 46 T CB -0.717 68.075 68.868 -0.126 0.000 0.864 46 T HN 0.097 nan 8.240 nan 0.000 0.444 47 V N 1.390 121.449 119.914 0.242 0.000 2.488 47 V HA 0.099 4.218 4.120 -0.001 0.000 0.246 47 V C 2.580 178.825 176.094 0.252 0.000 1.046 47 V CA 1.253 63.736 62.300 0.305 0.000 1.053 47 V CB -0.663 31.386 31.823 0.377 0.000 0.679 47 V HN 0.473 nan 8.190 nan 0.000 0.458 48 L N 0.622 121.968 121.223 0.205 0.000 2.012 48 L HA -0.215 4.124 4.340 -0.001 0.000 0.210 48 L C 2.758 179.762 176.870 0.223 0.000 1.073 48 L CA 2.606 57.538 54.840 0.154 0.000 0.748 48 L CB -0.542 41.632 42.059 0.191 0.000 0.891 48 L HN 0.615 nan 8.230 nan 0.000 0.431 49 T N -3.060 111.659 114.554 0.274 0.000 2.737 49 T HA -0.178 4.172 4.350 -0.001 0.000 0.265 49 T C 1.883 176.681 174.700 0.163 0.000 1.038 49 T CA 1.203 63.465 62.100 0.272 0.000 1.144 49 T CB -0.318 68.732 68.868 0.303 0.000 0.866 49 T HN 0.189 nan 8.240 nan 0.000 0.434 50 M N 1.278 120.940 119.600 0.103 0.000 2.349 50 M HA 0.308 4.788 4.480 -0.001 0.000 0.266 50 M C 2.802 179.231 176.300 0.214 0.000 1.076 50 M CA 1.144 56.430 55.300 -0.023 0.000 1.126 50 M CB -1.297 31.084 32.600 -0.366 0.000 1.392 50 M HN 0.531 nan 8.290 nan 0.000 0.440 51 A N -0.427 122.571 122.820 0.297 0.000 1.930 51 A HA -0.142 4.177 4.320 -0.001 0.000 0.217 51 A C 1.838 179.469 177.584 0.079 0.000 1.175 51 A CA 1.305 53.467 52.037 0.208 0.000 0.627 51 A CB -0.771 18.267 19.000 0.062 0.000 0.815 51 A HN 0.348 nan 8.150 nan 0.000 0.443 52 F N -0.143 119.877 119.950 0.118 0.000 2.259 52 F HA 0.076 4.602 4.527 -0.001 0.000 0.298 52 F C 2.672 178.526 175.800 0.089 0.000 1.088 52 F CA 0.526 58.580 58.000 0.089 0.000 1.358 52 F CB -0.470 38.565 39.000 0.058 0.000 1.040 52 F HN 0.258 nan 8.300 nan 0.000 0.505 53 A N -0.358 122.588 122.820 0.210 0.000 1.898 53 A HA -0.005 4.315 4.320 -0.001 0.000 0.214 53 A C 1.764 179.325 177.584 -0.038 0.000 1.183 53 A CA 2.086 54.171 52.037 0.080 0.000 0.622 53 A CB -0.766 18.198 19.000 -0.060 0.000 0.824 53 A HN 0.258 nan 8.150 nan 0.000 0.444 54 V N -4.261 115.596 119.914 -0.095 0.000 3.337 54 V HA 0.438 4.558 4.120 -0.001 0.000 0.307 54 V C 1.597 177.531 176.094 -0.266 0.000 1.505 54 V CA 0.580 62.717 62.300 -0.272 0.000 1.072 54 V CB -0.380 31.405 31.823 -0.063 0.000 0.929 54 V HN 0.322 nan 8.190 nan 0.000 0.455 55 G N 2.052 110.769 108.800 -0.138 0.000 2.422 55 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.218 55 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.218 55 G C 1.182 176.033 174.900 -0.082 0.000 1.146 55 G CA 1.614 46.667 45.100 -0.077 0.000 0.769 55 G HN 0.960 nan 8.290 nan 0.000 0.547 56 H N -0.764 118.331 119.070 0.040 0.000 2.556 56 H HA 0.357 4.912 4.556 -0.001 0.000 0.268 56 H C 1.941 177.285 175.328 0.027 0.000 0.996 56 H CA 0.347 56.414 56.048 0.031 0.000 1.157 56 H CB -0.169 29.611 29.762 0.031 0.000 1.355 56 H HN 0.424 nan 8.280 nan 0.000 0.597 57 I N 0.119 120.564 120.570 -0.208 0.000 2.726 57 I HA -0.071 4.099 4.170 -0.001 0.000 0.243 57 I C 2.016 178.115 176.117 -0.030 0.000 1.082 57 I CA 1.001 62.258 61.300 -0.071 0.000 1.447 57 I CB -0.065 37.851 38.000 -0.141 0.000 1.250 57 I HN 0.414 nan 8.210 nan 0.000 0.453 58 S N -0.299 115.352 115.700 -0.083 0.000 2.502 58 S HA 0.325 4.794 4.470 -0.001 0.000 0.215 58 S C 1.561 176.152 174.600 -0.016 0.000 1.009 58 S CA 0.424 58.592 58.200 -0.053 0.000 0.908 58 S CB 0.970 64.015 63.200 -0.258 0.000 0.801 58 S HN 0.628 nan 8.310 nan 0.000 0.505 59 G N 1.017 109.785 108.800 -0.054 0.000 2.213 59 G HA2 0.064 4.024 3.960 -0.001 0.000 0.226 59 G HA3 0.064 4.024 3.960 -0.001 0.000 0.226 59 G C 0.895 175.727 174.900 -0.114 0.000 0.992 59 G CA -0.023 45.070 45.100 -0.012 0.000 0.632 59 G HN 1.791 nan 8.290 nan 0.000 0.511 60 G N -0.247 108.334 108.800 -0.364 0.000 2.363 60 G HA2 -0.246 3.714 3.960 -0.001 0.000 0.286 60 G HA3 -0.246 3.714 3.960 -0.001 0.000 0.286 60 G C 0.579 174.844 174.900 -1.058 0.000 0.975 60 G CA 1.413 45.948 45.100 -0.942 0.000 1.309 60 G HN 1.026 nan 8.290 nan 0.000 0.491 61 H N -0.063 118.414 119.070 -0.989 0.000 2.320 61 H HA 0.163 4.718 4.556 -0.001 0.000 0.309 61 H C 1.689 176.822 175.328 -0.326 0.000 1.057 61 H CA 0.234 55.967 56.048 -0.525 0.000 1.374 61 H CB 0.182 29.797 29.762 -0.247 0.000 1.421 61 H HN 0.694 nan 8.280 nan 0.000 0.532 62 F N 0.502 120.559 119.950 0.179 0.000 3.057 62 F HA -0.250 4.277 4.527 -0.001 0.000 0.287 62 F C 0.011 175.902 175.800 0.153 0.000 0.834 62 F CA 0.236 58.323 58.000 0.145 0.000 1.147 62 F CB -1.526 37.578 39.000 0.172 0.000 1.245 62 F HN 0.312 nan 8.300 nan 0.000 0.509 63 N N -0.791 118.056 118.700 0.245 0.000 3.063 63 N HA 0.201 4.940 4.740 -0.001 0.000 0.242 63 N C -2.335 173.235 175.510 0.098 0.000 1.146 63 N CA -1.483 51.663 53.050 0.160 0.000 0.974 63 N CB 1.594 40.202 38.487 0.202 0.000 1.584 63 N HN -0.378 nan 8.380 nan 0.000 0.636 64 P HA -0.029 nan 4.420 nan 0.000 0.219 64 P C 0.925 178.243 177.300 0.029 0.000 1.146 64 P CA 1.332 64.460 63.100 0.046 0.000 0.808 64 P CB 0.343 32.022 31.700 -0.035 0.000 0.779 65 A N -0.976 121.842 122.820 -0.003 0.000 2.014 65 A HA -0.074 4.245 4.320 -0.001 0.000 0.218 65 A C 2.186 179.783 177.584 0.021 0.000 1.163 65 A CA 1.220 53.270 52.037 0.022 0.000 0.652 65 A CB -1.398 17.612 19.000 0.016 0.000 0.808 65 A HN 0.026 nan 8.150 nan 0.000 0.449 66 V N -0.550 119.359 119.914 -0.008 0.000 2.323 66 V HA -0.186 3.934 4.120 -0.001 0.000 0.244 66 V C 2.695 178.621 176.094 -0.280 0.000 1.041 66 V CA 2.388 64.591 62.300 -0.163 0.000 1.025 66 V CB -1.361 30.332 31.823 -0.218 0.000 0.656 66 V HN 0.541 nan 8.190 nan 0.000 0.451 67 T N 0.674 115.125 114.554 -0.172 0.000 2.665 67 T HA -0.180 4.169 4.350 -0.001 0.000 0.268 67 T C 1.812 176.500 174.700 -0.019 0.000 1.035 67 T CA 2.070 64.077 62.100 -0.155 0.000 1.151 67 T CB -0.332 68.582 68.868 0.077 0.000 0.862 67 T HN 0.351 nan 8.240 nan 0.000 0.438 68 I N 0.862 121.481 120.570 0.082 0.000 2.439 68 I HA -0.016 4.154 4.170 -0.001 0.000 0.251 68 I C 2.837 179.130 176.117 0.294 0.000 1.139 68 I CA 1.003 62.429 61.300 0.211 0.000 1.438 68 I CB -0.546 37.545 38.000 0.153 0.000 1.085 68 I HN 0.297 nan 8.210 nan 0.000 0.427 69 G N 0.969 109.859 108.800 0.150 0.000 2.408 69 G HA2 -0.135 3.825 3.960 -0.001 0.000 0.217 69 G HA3 -0.135 3.825 3.960 -0.001 0.000 0.217 69 G C 1.712 176.735 174.900 0.205 0.000 1.150 69 G CA 0.326 45.516 45.100 0.149 0.000 0.776 69 G HN 0.241 nan 8.290 nan 0.000 0.542 70 L N -1.132 120.134 121.223 0.073 0.000 2.056 70 L HA 0.001 4.341 4.340 -0.001 0.000 0.207 70 L C 2.573 179.565 176.870 0.203 0.000 1.078 70 L CA 1.114 55.968 54.840 0.023 0.000 0.749 70 L CB -0.371 41.520 42.059 -0.279 0.000 0.901 70 L HN 0.466 nan 8.230 nan 0.000 0.433 71 W N 1.151 122.519 121.300 0.114 0.000 2.315 71 W HA -0.311 4.349 4.660 -0.000 0.000 0.323 71 W C 2.509 179.093 176.519 0.109 0.000 1.233 71 W CA 2.053 59.488 57.345 0.150 0.000 1.267 71 W CB -0.369 29.178 29.460 0.145 0.000 1.160 71 W HN 0.097 nan 8.180 nan 0.000 0.474 72 A N 0.519 123.264 122.820 -0.125 0.000 1.972 72 A HA -0.009 4.311 4.320 -0.001 0.000 0.219 72 A C 2.153 179.561 177.584 -0.293 0.000 1.169 72 A CA 1.741 53.490 52.037 -0.479 0.000 0.635 72 A CB -1.617 17.325 19.000 -0.096 0.000 0.810 72 A HN 0.498 nan 8.150 nan 0.000 0.446 73 G N -1.837 106.932 108.800 -0.052 0.000 2.848 73 G HA2 0.327 4.286 3.960 -0.001 0.000 0.208 73 G HA3 0.327 4.286 3.960 -0.001 0.000 0.208 73 G C 1.189 176.123 174.900 0.056 0.000 1.152 73 G CA 0.546 45.678 45.100 0.053 0.000 0.789 73 G HN 1.641 nan 8.290 nan 0.000 0.531 74 G N -0.073 108.690 108.800 -0.062 0.000 2.143 74 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.248 74 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.248 74 G C 1.232 176.148 174.900 0.027 0.000 0.991 74 G CA 0.406 45.473 45.100 -0.056 0.000 0.689 74 G HN 0.459 nan 8.290 nan 0.000 0.522 75 R N -1.304 119.244 120.500 0.080 0.000 2.334 75 R HA 0.401 4.740 4.340 -0.001 0.000 0.212 75 R C 0.134 176.546 176.300 0.186 0.000 0.897 75 R CA 0.181 56.329 56.100 0.081 0.000 1.056 75 R CB 0.390 30.680 30.300 -0.018 0.000 1.046 75 R HN 0.531 nan 8.270 nan 0.000 0.513 76 F N 2.075 122.038 119.950 0.022 0.000 2.596 76 F HA 0.399 4.926 4.527 -0.000 0.000 0.311 76 F C -2.482 173.393 175.800 0.126 0.000 1.116 76 F CA -2.424 55.604 58.000 0.048 0.000 0.957 76 F CB 2.346 41.379 39.000 0.055 0.000 1.250 76 F HN -0.182 nan 8.300 nan 0.000 0.444 77 P HA 0.167 nan 4.420 nan 0.000 0.271 77 P C 0.054 177.353 177.300 -0.001 0.000 1.216 77 P CA 0.183 63.193 63.100 -0.151 0.000 0.771 77 P CB 1.414 32.943 31.700 -0.286 0.000 0.864 78 A N 5.490 128.446 122.820 0.226 0.000 1.929 78 A HA -0.286 4.034 4.320 -0.001 0.000 0.221 78 A C 1.992 179.545 177.584 -0.051 0.000 1.211 78 A CA 2.743 54.798 52.037 0.029 0.000 0.657 78 A CB -1.299 17.750 19.000 0.082 0.000 0.827 78 A HN 0.719 nan 8.150 nan 0.000 0.462 79 K N -0.337 120.034 120.400 -0.048 0.000 2.280 79 K HA -0.136 4.184 4.320 -0.001 0.000 0.202 79 K C 1.202 177.770 176.600 -0.052 0.000 1.047 79 K CA 1.717 57.974 56.287 -0.050 0.000 0.942 79 K CB -0.234 32.239 32.500 -0.045 0.000 0.739 79 K HN 0.647 nan 8.250 nan 0.000 0.457 80 E N 0.874 121.005 120.200 -0.115 0.000 2.452 80 E HA 0.002 4.351 4.350 -0.001 0.000 0.197 80 E C 1.775 178.445 176.600 0.117 0.000 1.022 80 E CA 0.026 56.390 56.400 -0.061 0.000 0.890 80 E CB 0.330 29.843 29.700 -0.312 0.000 0.918 80 E HN 0.047 nan 8.360 nan 0.000 0.496 81 V N 1.213 121.212 119.914 0.140 0.000 2.219 81 V HA -0.305 3.814 4.120 -0.001 0.000 0.248 81 V C 2.329 178.521 176.094 0.164 0.000 1.053 81 V CA 1.726 64.132 62.300 0.177 0.000 1.009 81 V CB -0.528 31.315 31.823 0.034 0.000 0.636 81 V HN 0.148 nan 8.190 nan 0.000 0.445 82 V N 0.716 120.689 119.914 0.099 0.000 2.278 82 V HA -0.300 3.820 4.120 -0.001 0.000 0.251 82 V C 2.599 178.790 176.094 0.162 0.000 1.062 82 V CA 2.461 64.826 62.300 0.108 0.000 1.038 82 V CB -1.489 30.369 31.823 0.057 0.000 0.646 82 V HN 0.678 nan 8.190 nan 0.000 0.447 83 G N -2.084 106.829 108.800 0.188 0.000 2.446 83 G HA2 -0.294 3.666 3.960 -0.001 0.000 0.217 83 G HA3 -0.294 3.666 3.960 -0.001 0.000 0.217 83 G C 1.496 176.565 174.900 0.281 0.000 1.168 83 G CA 1.122 46.352 45.100 0.217 0.000 0.771 83 G HN 0.550 nan 8.290 nan 0.000 0.551 84 Y N 0.153 120.518 120.300 0.107 0.000 2.145 84 Y HA -0.158 4.391 4.550 -0.001 0.000 0.286 84 Y C 3.131 179.086 175.900 0.091 0.000 1.145 84 Y CA 0.757 58.902 58.100 0.074 0.000 1.148 84 Y CB -0.118 38.365 38.460 0.039 0.000 0.981 84 Y HN 0.056 nan 8.280 nan 0.000 0.507 85 V N 0.254 120.341 119.914 0.289 0.000 2.407 85 V HA -0.330 3.790 4.120 -0.001 0.000 0.248 85 V C 2.041 178.268 176.094 0.222 0.000 1.055 85 V CA 1.818 64.266 62.300 0.247 0.000 1.049 85 V CB -0.578 31.402 31.823 0.262 0.000 0.662 85 V HN 0.401 nan 8.190 nan 0.000 0.455 86 I N 0.362 121.042 120.570 0.184 0.000 2.179 86 I HA -0.229 3.941 4.170 -0.001 0.000 0.242 86 I C 2.698 178.885 176.117 0.116 0.000 1.088 86 I CA 1.454 62.841 61.300 0.145 0.000 1.357 86 I CB -0.625 37.443 38.000 0.112 0.000 1.051 86 I HN 0.283 nan 8.210 nan 0.000 0.409 87 A N 0.273 123.145 122.820 0.086 0.000 1.917 87 A HA -0.298 4.021 4.320 -0.001 0.000 0.219 87 A C 2.237 179.856 177.584 0.059 0.000 1.182 87 A CA 1.909 53.963 52.037 0.028 0.000 0.633 87 A CB -0.677 18.289 19.000 -0.057 0.000 0.819 87 A HN 0.491 nan 8.150 nan 0.000 0.448 88 Q N -0.772 119.090 119.800 0.103 0.000 2.046 88 Q HA -0.075 4.264 4.340 -0.001 0.000 0.200 88 Q C 2.176 178.273 176.000 0.161 0.000 0.975 88 Q CA 1.530 57.418 55.803 0.143 0.000 0.836 88 Q CB -0.364 28.472 28.738 0.164 0.000 0.896 88 Q HN 0.459 nan 8.270 nan 0.000 0.428 89 V N 0.221 120.244 119.914 0.182 0.000 2.255 89 V HA -0.273 3.846 4.120 -0.001 0.000 0.247 89 V C 2.219 178.420 176.094 0.177 0.000 1.051 89 V CA 1.624 64.049 62.300 0.209 0.000 1.018 89 V CB -0.551 31.432 31.823 0.266 0.000 0.641 89 V HN 0.207 nan 8.190 nan 0.000 0.445 90 V N 0.704 120.704 119.914 0.143 0.000 2.255 90 V HA -0.245 3.875 4.120 -0.001 0.000 0.247 90 V C 2.665 178.845 176.094 0.144 0.000 1.051 90 V CA 2.378 64.752 62.300 0.124 0.000 1.018 90 V CB -1.550 30.320 31.823 0.078 0.000 0.641 90 V HN 0.635 nan 8.190 nan 0.000 0.445 91 G N -0.067 108.809 108.800 0.127 0.000 2.529 91 G HA2 -0.267 3.693 3.960 -0.001 0.000 0.219 91 G HA3 -0.267 3.693 3.960 -0.001 0.000 0.219 91 G C 1.621 176.673 174.900 0.253 0.000 1.177 91 G CA 1.214 46.428 45.100 0.190 0.000 0.773 91 G HN 0.627 nan 8.290 nan 0.000 0.573 92 G N 0.702 109.622 108.800 0.200 0.000 2.422 92 G HA2 -0.128 3.832 3.960 -0.001 0.000 0.218 92 G HA3 -0.128 3.832 3.960 -0.001 0.000 0.218 92 G C 1.798 176.810 174.900 0.186 0.000 1.146 92 G CA 0.779 45.982 45.100 0.171 0.000 0.769 92 G HN 0.461 nan 8.290 nan 0.000 0.547 93 I N 0.392 121.096 120.570 0.224 0.000 2.179 93 I HA -0.169 4.001 4.170 -0.001 0.000 0.242 93 I C 2.760 179.051 176.117 0.290 0.000 1.088 93 I CA 0.611 62.083 61.300 0.286 0.000 1.357 93 I CB -0.223 37.921 38.000 0.239 0.000 1.051 93 I HN 0.030 nan 8.210 nan 0.000 0.409 94 V N 0.983 121.058 119.914 0.268 0.000 2.407 94 V HA -0.276 3.844 4.120 -0.001 0.000 0.248 94 V C 2.701 178.972 176.094 0.295 0.000 1.055 94 V CA 1.869 64.351 62.300 0.304 0.000 1.049 94 V CB -1.029 30.990 31.823 0.327 0.000 0.662 94 V HN 0.485 nan 8.190 nan 0.000 0.455 95 A N 0.311 123.222 122.820 0.153 0.000 1.865 95 A HA -0.164 4.156 4.320 -0.001 0.000 0.217 95 A C 2.431 179.988 177.584 -0.044 0.000 1.191 95 A CA 2.239 54.110 52.037 -0.276 0.000 0.623 95 A CB -0.924 17.718 19.000 -0.596 0.000 0.826 95 A HN 0.585 nan 8.150 nan 0.000 0.444 96 A N -0.488 122.335 122.820 0.004 0.000 2.019 96 A HA 0.194 4.513 4.320 -0.001 0.000 0.219 96 A C 2.412 179.789 177.584 -0.345 0.000 1.164 96 A CA 1.978 54.000 52.037 -0.025 0.000 0.644 96 A CB -0.812 18.311 19.000 0.206 0.000 0.805 96 A HN 1.004 nan 8.150 nan 0.000 0.449 97 A N -0.137 122.543 122.820 -0.233 0.000 1.854 97 A HA 0.032 4.351 4.320 -0.001 0.000 0.214 97 A C 2.113 179.655 177.584 -0.070 0.000 1.192 97 A CA 1.321 53.175 52.037 -0.305 0.000 0.611 97 A CB -0.565 18.528 19.000 0.156 0.000 0.832 97 A HN 0.441 nan 8.150 nan 0.000 0.442 98 L N -0.906 120.370 121.223 0.089 0.000 2.131 98 L HA -0.155 4.184 4.340 -0.001 0.000 0.210 98 L C 2.555 179.516 176.870 0.151 0.000 1.092 98 L CA 0.926 55.872 54.840 0.178 0.000 0.759 98 L CB -0.516 41.722 42.059 0.299 0.000 0.903 98 L HN 0.429 nan 8.230 nan 0.000 0.435 99 L N -0.722 120.551 121.223 0.082 0.000 2.027 99 L HA -0.256 4.083 4.340 -0.001 0.000 0.206 99 L C 2.452 179.314 176.870 -0.013 0.000 1.074 99 L CA 1.770 56.569 54.840 -0.068 0.000 0.745 99 L CB -0.845 41.095 42.059 -0.198 0.000 0.898 99 L HN 0.161 nan 8.230 nan 0.000 0.433 100 Y N -0.681 119.555 120.300 -0.107 0.000 2.165 100 Y HA -0.285 4.265 4.550 -0.000 0.000 0.286 100 Y C 2.374 178.119 175.900 -0.258 0.000 1.155 100 Y CA 2.094 60.017 58.100 -0.294 0.000 1.164 100 Y CB -0.269 37.829 38.460 -0.605 0.000 0.978 100 Y HN 0.296 nan 8.280 nan 0.000 0.513 101 L N 0.316 121.552 121.223 0.022 0.000 2.017 101 L HA -0.183 4.157 4.340 -0.001 0.000 0.208 101 L C 2.172 178.967 176.870 -0.125 0.000 1.073 101 L CA 1.859 56.698 54.840 -0.003 0.000 0.745 101 L CB -0.845 41.260 42.059 0.076 0.000 0.894 101 L HN 0.342 nan 8.230 nan 0.000 0.432 102 I N -0.244 120.256 120.570 -0.116 0.000 2.179 102 I HA -0.299 3.871 4.170 -0.001 0.000 0.242 102 I C 2.606 178.553 176.117 -0.284 0.000 1.088 102 I CA 1.281 62.498 61.300 -0.139 0.000 1.357 102 I CB -0.675 37.269 38.000 -0.093 0.000 1.051 102 I HN 0.378 nan 8.210 nan 0.000 0.409 103 A N -0.191 122.334 122.820 -0.493 0.000 1.933 103 A HA -0.195 4.125 4.320 -0.001 0.000 0.218 103 A C 2.428 179.461 177.584 -0.918 0.000 1.175 103 A CA 2.067 53.604 52.037 -0.833 0.000 0.628 103 A CB -0.720 17.469 19.000 -1.351 0.000 0.814 103 A HN 0.378 nan 8.150 nan 0.000 0.444 104 S N -0.497 114.714 115.700 -0.815 0.000 2.469 104 S HA -0.018 4.452 4.470 -0.001 0.000 0.238 104 S C 1.661 176.180 174.600 -0.135 0.000 0.998 104 S CA 0.771 58.772 58.200 -0.332 0.000 0.957 104 S CB -0.298 62.754 63.200 -0.247 0.000 0.764 104 S HN 0.761 nan 8.310 nan 0.000 0.514 105 G N 0.895 109.603 108.800 -0.152 0.000 3.210 105 G HA2 0.090 4.050 3.960 -0.001 0.000 0.220 105 G HA3 0.090 4.050 3.960 -0.001 0.000 0.220 105 G C 0.133 175.002 174.900 -0.051 0.000 1.200 105 G CA -0.163 44.894 45.100 -0.073 0.000 0.834 105 G HN 0.318 nan 8.290 nan 0.000 0.524 106 K N 0.781 121.150 120.400 -0.051 0.000 2.345 106 K HA 0.368 4.688 4.320 -0.001 0.000 0.255 106 K C -0.412 176.206 176.600 0.030 0.000 0.934 106 K CA -0.561 55.720 56.287 -0.009 0.000 0.801 106 K CB 1.216 33.708 32.500 -0.013 0.000 1.137 106 K HN -0.031 nan 8.250 nan 0.000 0.424 107 T N 2.027 116.594 114.554 0.023 0.000 2.908 107 T HA 0.167 4.517 4.350 -0.001 0.000 0.301 107 T C 1.046 175.772 174.700 0.043 0.000 1.019 107 T CA 1.399 63.516 62.100 0.028 0.000 1.152 107 T CB 0.556 69.432 68.868 0.012 0.000 0.966 107 T HN 0.928 nan 8.240 nan 0.000 0.540 108 G N 2.779 111.608 108.800 0.048 0.000 2.176 108 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.232 108 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.232 108 G C 0.070 175.002 174.900 0.052 0.000 0.986 108 G CA -0.295 44.825 45.100 0.033 0.000 0.643 108 G HN 0.789 nan 8.290 nan 0.000 0.522 109 F N 2.014 121.930 119.950 -0.056 0.000 2.538 109 F HA 0.514 5.041 4.527 -0.001 0.000 0.371 109 F C -0.036 175.715 175.800 -0.082 0.000 1.087 109 F CA 0.248 58.204 58.000 -0.074 0.000 1.250 109 F CB 0.851 39.774 39.000 -0.128 0.000 1.110 109 F HN 0.032 nan 8.300 nan 0.000 0.570 110 D N 5.285 125.097 120.400 -0.979 0.000 2.386 110 D HA 0.293 4.932 4.640 -0.001 0.000 0.247 110 D C 0.406 176.191 176.300 -0.859 0.000 1.336 110 D CA 0.014 53.532 54.000 -0.804 0.000 0.976 110 D CB 1.611 42.222 40.800 -0.315 0.000 1.257 110 D HN 0.678 nan 8.370 nan 0.000 0.570 111 A N 3.269 125.476 122.820 -1.022 0.000 1.908 111 A HA -0.018 4.302 4.320 -0.001 0.000 0.218 111 A C 2.072 179.582 177.584 -0.123 0.000 1.181 111 A CA 2.099 53.882 52.037 -0.424 0.000 0.627 111 A CB -0.410 18.462 19.000 -0.213 0.000 0.818 111 A HN 0.597 nan 8.150 nan 0.000 0.445 112 A N -0.253 122.487 122.820 -0.132 0.000 1.855 112 A HA 0.189 4.509 4.320 -0.001 0.000 0.215 112 A C 2.547 180.144 177.584 0.021 0.000 1.191 112 A CA 2.199 54.200 52.037 -0.060 0.000 0.613 112 A CB -1.129 17.841 19.000 -0.050 0.000 0.829 112 A HN 1.075 nan 8.150 nan 0.000 0.442 113 A N 0.190 123.008 122.820 -0.002 0.000 1.898 113 A HA -0.069 4.251 4.320 -0.001 0.000 0.216 113 A C 2.509 180.154 177.584 0.102 0.000 1.181 113 A CA 2.355 54.425 52.037 0.056 0.000 0.620 113 A CB -0.967 18.037 19.000 0.006 0.000 0.819 113 A HN 1.008 nan 8.150 nan 0.000 0.442 114 S N -1.957 113.780 115.700 0.062 0.000 2.423 114 S HA 0.283 4.752 4.470 -0.001 0.000 0.231 114 S C 1.665 176.400 174.600 0.225 0.000 1.014 114 S CA 1.438 59.718 58.200 0.133 0.000 0.965 114 S CB -0.377 62.904 63.200 0.135 0.000 0.785 114 S HN 1.944 nan 8.310 nan 0.000 0.495 115 G N 0.460 109.400 108.800 0.233 0.000 2.213 115 G HA2 -0.291 3.668 3.960 -0.001 0.000 0.236 115 G HA3 -0.291 3.668 3.960 -0.001 0.000 0.236 115 G C 0.370 175.401 174.900 0.218 0.000 0.991 115 G CA -0.173 45.085 45.100 0.263 0.000 0.629 115 G HN 1.060 nan 8.290 nan 0.000 0.517 116 F N -0.166 119.834 119.950 0.083 0.000 3.048 116 F HA -0.093 4.434 4.527 -0.001 0.000 0.269 116 F C 1.607 177.458 175.800 0.086 0.000 0.960 116 F CA 1.765 59.837 58.000 0.121 0.000 0.909 116 F CB -0.950 38.147 39.000 0.161 0.000 0.837 116 F HN 2.188 nan 8.300 nan 0.000 0.768 117 A N 0.084 122.929 122.820 0.042 0.000 2.832 117 A HA -0.229 4.091 4.320 -0.001 0.000 0.280 117 A C 0.850 178.428 177.584 -0.010 0.000 1.464 117 A CA 1.117 53.149 52.037 -0.009 0.000 0.804 117 A CB -1.991 16.933 19.000 -0.127 0.000 1.020 117 A HN 0.743 nan 8.150 nan 0.000 0.563 118 S N -0.281 115.434 115.700 0.024 0.000 2.603 118 S HA 0.403 4.873 4.470 -0.001 0.000 0.268 118 S C 0.476 175.080 174.600 0.007 0.000 1.317 118 S CA -0.153 58.013 58.200 -0.057 0.000 1.012 118 S CB 0.521 63.539 63.200 -0.305 0.000 0.926 118 S HN 0.668 nan 8.310 nan 0.000 0.539 119 N N 0.046 118.633 118.700 -0.188 0.000 2.479 119 N HA 0.631 5.370 4.740 -0.001 0.000 0.285 119 N C 0.035 175.486 175.510 -0.098 0.000 1.075 119 N CA -0.288 52.506 53.050 -0.427 0.000 0.967 119 N CB 1.232 38.961 38.487 -1.263 0.000 1.137 119 N HN 0.688 nan 8.380 nan 0.000 0.472 120 G N 0.288 109.183 108.800 0.157 0.000 2.660 120 G HA2 0.533 4.492 3.960 -0.001 0.000 0.290 120 G HA3 0.533 4.492 3.960 -0.001 0.000 0.290 120 G C -1.956 173.107 174.900 0.272 0.000 1.432 120 G CA -0.636 44.678 45.100 0.356 0.000 0.807 120 G HN 0.535 nan 8.290 nan 0.000 0.485 121 Y N -1.712 118.629 120.300 0.070 0.000 2.634 121 Y HA 0.827 5.377 4.550 -0.001 0.000 0.340 121 Y C 1.028 176.858 175.900 -0.116 0.000 1.058 121 Y CA -0.638 57.415 58.100 -0.079 0.000 1.081 121 Y CB 1.028 39.289 38.460 -0.331 0.000 1.295 121 Y HN 1.980 nan 8.280 nan 0.000 0.487 122 G N 0.841 109.719 108.800 0.130 0.000 2.561 122 G HA2 -0.378 3.582 3.960 -0.001 0.000 0.289 122 G HA3 -0.378 3.582 3.960 -0.001 0.000 0.289 122 G C 0.816 175.601 174.900 -0.193 0.000 1.169 122 G CA 0.733 45.829 45.100 -0.006 0.000 0.980 122 G HN 0.887 nan 8.290 nan 0.000 0.550 123 E N 0.381 120.365 120.200 -0.360 0.000 2.273 123 E HA -0.155 4.195 4.350 -0.001 0.000 0.198 123 E C 1.503 177.597 176.600 -0.843 0.000 1.002 123 E CA 1.310 57.353 56.400 -0.594 0.000 0.828 123 E CB -0.150 29.081 29.700 -0.781 0.000 0.747 123 E HN 0.596 nan 8.360 nan 0.000 0.491 124 H N -1.333 117.447 119.070 -0.484 0.000 2.592 124 H HA 0.179 4.735 4.556 -0.001 0.000 0.279 124 H C 0.172 175.271 175.328 -0.381 0.000 1.089 124 H CA -0.079 55.520 56.048 -0.750 0.000 1.150 124 H CB 0.472 29.331 29.762 -1.505 0.000 1.575 124 H HN -0.085 nan 8.280 nan 0.000 0.547 125 S N 2.439 118.074 115.700 -0.108 0.000 2.531 125 S HA 0.089 4.559 4.470 -0.001 0.000 0.279 125 S C -1.328 173.297 174.600 0.040 0.000 1.305 125 S CA -1.159 57.063 58.200 0.035 0.000 1.058 125 S CB 1.281 64.559 63.200 0.131 0.000 0.899 125 S HN -0.015 nan 8.310 nan 0.000 0.493 126 P HA -0.048 nan 4.420 nan 0.000 0.217 126 P C 1.109 178.493 177.300 0.140 0.000 1.151 126 P CA 1.398 64.568 63.100 0.117 0.000 0.849 126 P CB -0.059 31.722 31.700 0.135 0.000 0.787 127 G N -2.709 106.215 108.800 0.206 0.000 3.126 127 G HA2 0.347 4.306 3.960 -0.001 0.000 0.224 127 G HA3 0.347 4.306 3.960 -0.001 0.000 0.224 127 G C 0.907 175.812 174.900 0.008 0.000 1.142 127 G CA 0.314 45.536 45.100 0.204 0.000 0.759 127 G HN 0.417 nan 8.290 nan 0.000 0.550 128 G N -0.879 107.926 108.800 0.007 0.000 2.137 128 G HA2 -0.293 3.667 3.960 -0.001 0.000 0.237 128 G HA3 -0.293 3.667 3.960 -0.001 0.000 0.237 128 G C 0.065 174.875 174.900 -0.149 0.000 1.002 128 G CA -0.172 44.865 45.100 -0.105 0.000 0.702 128 G HN 0.387 nan 8.290 nan 0.000 0.515 129 Y N 1.930 122.222 120.300 -0.013 0.000 2.346 129 Y HA 0.438 4.987 4.550 -0.001 0.000 0.330 129 Y C 1.576 177.480 175.900 0.005 0.000 1.178 129 Y CA 0.302 58.402 58.100 0.000 0.000 1.331 129 Y CB 0.919 39.386 38.460 0.011 0.000 1.253 129 Y HN 0.439 nan 8.280 nan 0.000 0.529 130 S N 3.017 118.795 115.700 0.129 0.000 2.587 130 S HA -0.042 4.428 4.470 -0.001 0.000 0.260 130 S C 1.296 175.934 174.600 0.063 0.000 1.353 130 S CA -0.564 57.682 58.200 0.077 0.000 0.995 130 S CB 0.498 63.725 63.200 0.046 0.000 0.912 130 S HN 0.967 nan 8.310 nan 0.000 0.568 131 M N 0.348 119.937 119.600 -0.018 0.000 2.159 131 M HA -0.077 4.403 4.480 -0.001 0.000 0.263 131 M C 1.798 178.017 176.300 -0.136 0.000 1.063 131 M CA 1.483 56.609 55.300 -0.289 0.000 1.110 131 M CB -0.447 31.893 32.600 -0.432 0.000 1.374 131 M HN 0.776 nan 8.290 nan 0.000 0.411 132 L N -0.163 121.043 121.223 -0.029 0.000 2.017 132 L HA -0.138 4.202 4.340 -0.001 0.000 0.208 132 L C 2.267 179.161 176.870 0.040 0.000 1.073 132 L CA 2.015 56.865 54.840 0.017 0.000 0.745 132 L CB -0.919 41.153 42.059 0.023 0.000 0.894 132 L HN 0.262 nan 8.230 nan 0.000 0.432 133 S N -0.094 115.645 115.700 0.066 0.000 2.365 133 S HA -0.258 4.211 4.470 -0.001 0.000 0.225 133 S C 2.088 176.717 174.600 0.049 0.000 1.039 133 S CA 1.358 59.611 58.200 0.087 0.000 1.033 133 S CB -0.738 62.596 63.200 0.223 0.000 0.887 133 S HN 0.693 nan 8.310 nan 0.000 0.447 134 A N 1.167 124.026 122.820 0.065 0.000 1.877 134 A HA -0.054 4.265 4.320 -0.001 0.000 0.216 134 A C 2.149 179.854 177.584 0.201 0.000 1.186 134 A CA 1.548 53.651 52.037 0.109 0.000 0.620 134 A CB -0.746 18.264 19.000 0.017 0.000 0.822 134 A HN 0.427 nan 8.150 nan 0.000 0.443 135 L N -0.007 121.356 121.223 0.233 0.000 1.994 135 L HA -0.120 4.219 4.340 -0.001 0.000 0.208 135 L C 2.386 179.253 176.870 -0.003 0.000 1.071 135 L CA 2.117 57.023 54.840 0.110 0.000 0.745 135 L CB -0.603 41.497 42.059 0.068 0.000 0.892 135 L HN 0.154 nan 8.230 nan 0.000 0.431 136 V N -1.186 118.733 119.914 0.009 0.000 2.261 136 V HA -0.281 3.839 4.120 -0.001 0.000 0.246 136 V C 2.542 178.620 176.094 -0.027 0.000 1.047 136 V CA 1.785 64.078 62.300 -0.012 0.000 1.015 136 V CB -0.723 31.099 31.823 -0.002 0.000 0.642 136 V HN 0.424 nan 8.190 nan 0.000 0.446 137 V N -0.250 119.646 119.914 -0.030 0.000 2.343 137 V HA -0.217 3.902 4.120 -0.001 0.000 0.247 137 V C 2.656 178.715 176.094 -0.059 0.000 1.051 137 V CA 2.122 64.386 62.300 -0.059 0.000 1.036 137 V CB -0.383 31.380 31.823 -0.100 0.000 0.654 137 V HN 0.599 nan 8.190 nan 0.000 0.451 138 E N -0.511 119.670 120.200 -0.031 0.000 2.110 138 E HA -0.197 4.153 4.350 -0.001 0.000 0.193 138 E C 2.077 178.632 176.600 -0.074 0.000 0.988 138 E CA 1.291 57.664 56.400 -0.044 0.000 0.804 138 E CB -0.266 29.436 29.700 0.004 0.000 0.745 138 E HN 0.469 nan 8.360 nan 0.000 0.458 139 L N 0.402 121.578 121.223 -0.080 0.000 2.005 139 L HA -0.138 4.202 4.340 -0.001 0.000 0.207 139 L C 2.447 179.292 176.870 -0.042 0.000 1.072 139 L CA 1.134 55.932 54.840 -0.071 0.000 0.744 139 L CB -0.642 41.375 42.059 -0.070 0.000 0.895 139 L HN -0.086 nan 8.230 nan 0.000 0.433 140 V N -0.460 119.432 119.914 -0.037 0.000 2.287 140 V HA -0.314 3.806 4.120 -0.001 0.000 0.248 140 V C 2.415 178.498 176.094 -0.019 0.000 1.053 140 V CA 1.984 64.270 62.300 -0.024 0.000 1.027 140 V CB -0.468 31.340 31.823 -0.025 0.000 0.646 140 V HN 0.381 nan 8.190 nan 0.000 0.447 141 L N -0.794 120.405 121.223 -0.040 0.000 2.179 141 L HA -0.066 4.274 4.340 -0.001 0.000 0.208 141 L C 2.551 179.415 176.870 -0.010 0.000 1.096 141 L CA 1.057 55.869 54.840 -0.046 0.000 0.779 141 L CB -0.482 41.509 42.059 -0.113 0.000 0.922 141 L HN 0.282 nan 8.230 nan 0.000 0.443 142 S N 0.183 115.875 115.700 -0.013 0.000 2.368 142 S HA -0.116 4.353 4.470 -0.001 0.000 0.224 142 S C 2.244 176.896 174.600 0.087 0.000 1.029 142 S CA 1.141 59.367 58.200 0.043 0.000 0.988 142 S CB -0.169 63.032 63.200 0.000 0.000 0.838 142 S HN 0.476 nan 8.310 nan 0.000 0.462 143 A N 1.560 124.405 122.820 0.041 0.000 1.883 143 A HA -0.002 4.318 4.320 -0.001 0.000 0.217 143 A C 2.330 179.950 177.584 0.059 0.000 1.186 143 A CA 1.883 53.942 52.037 0.036 0.000 0.624 143 A CB -1.475 17.532 19.000 0.011 0.000 0.822 143 A HN 0.523 nan 8.150 nan 0.000 0.444 144 G N -1.610 107.231 108.800 0.069 0.000 2.408 144 G HA2 -0.186 3.774 3.960 -0.001 0.000 0.217 144 G HA3 -0.186 3.774 3.960 -0.001 0.000 0.217 144 G C 1.414 176.406 174.900 0.154 0.000 1.150 144 G CA 1.070 46.223 45.100 0.088 0.000 0.776 144 G HN 0.394 nan 8.290 nan 0.000 0.542 145 F N 1.087 121.029 119.950 -0.013 0.000 2.095 145 F HA -0.018 4.509 4.527 -0.001 0.000 0.298 145 F C 2.401 178.202 175.800 0.001 0.000 1.104 145 F CA 1.029 59.022 58.000 -0.011 0.000 1.232 145 F CB -0.469 38.514 39.000 -0.027 0.000 0.987 145 F HN 0.060 nan 8.300 nan 0.000 0.475 146 L N -0.778 120.468 121.223 0.038 0.000 2.156 146 L HA -0.146 4.194 4.340 -0.001 0.000 0.208 146 L C 2.441 179.343 176.870 0.054 0.000 1.095 146 L CA 0.811 55.644 54.840 -0.013 0.000 0.770 146 L CB -0.629 41.456 42.059 0.043 0.000 0.914 146 L HN 0.193 nan 8.230 nan 0.000 0.439 147 L N -1.264 119.980 121.223 0.035 0.000 2.046 147 L HA -0.220 4.120 4.340 -0.001 0.000 0.208 147 L C 2.383 179.260 176.870 0.012 0.000 1.077 147 L CA 1.100 55.974 54.840 0.055 0.000 0.747 147 L CB -0.070 42.041 42.059 0.087 0.000 0.896 147 L HN -0.002 nan 8.230 nan 0.000 0.432 148 V N 0.185 120.099 119.914 0.000 0.000 2.295 148 V HA -0.331 3.788 4.120 -0.001 0.000 0.246 148 V C 2.345 178.357 176.094 -0.137 0.000 1.049 148 V CA 2.192 64.473 62.300 -0.031 0.000 1.024 148 V CB -0.403 31.437 31.823 0.028 0.000 0.648 148 V HN 0.386 nan 8.190 nan 0.000 0.447 149 I N -0.623 119.802 120.570 -0.242 0.000 2.163 149 I HA -0.299 3.871 4.170 -0.001 0.000 0.243 149 I C 2.489 178.390 176.117 -0.359 0.000 1.085 149 I CA 1.888 62.984 61.300 -0.341 0.000 1.347 149 I CB -0.504 37.198 38.000 -0.497 0.000 1.044 149 I HN 0.368 nan 8.210 nan 0.000 0.408 150 H N 0.113 118.919 119.070 -0.440 0.000 2.321 150 H HA -0.096 4.460 4.556 -0.001 0.000 0.300 150 H C 2.313 177.114 175.328 -0.878 0.000 1.087 150 H CA 1.792 57.437 56.048 -0.671 0.000 1.319 150 H CB -0.681 28.556 29.762 -0.874 0.000 1.379 150 H HN 0.320 nan 8.280 nan 0.000 0.501 151 G N -0.197 108.175 108.800 -0.714 0.000 2.408 151 G HA2 -0.198 3.762 3.960 -0.001 0.000 0.217 151 G HA3 -0.198 3.762 3.960 -0.001 0.000 0.217 151 G C 1.839 176.683 174.900 -0.093 0.000 1.150 151 G CA 0.705 45.623 45.100 -0.304 0.000 0.776 151 G HN 0.521 nan 8.290 nan 0.000 0.542 152 A N 0.511 123.268 122.820 -0.105 0.000 2.121 152 A HA 0.085 4.405 4.320 -0.001 0.000 0.218 152 A C 2.359 179.918 177.584 -0.043 0.000 1.154 152 A CA 2.293 54.306 52.037 -0.040 0.000 0.679 152 A CB -0.491 18.483 19.000 -0.044 0.000 0.795 152 A HN 0.527 nan 8.150 nan 0.000 0.458 153 T N -3.308 111.179 114.554 -0.111 0.000 3.044 153 T HA 0.215 4.564 4.350 -0.001 0.000 0.260 153 T C 0.223 174.885 174.700 -0.063 0.000 1.019 153 T CA 0.185 62.228 62.100 -0.095 0.000 0.921 153 T CB -0.460 68.314 68.868 -0.157 0.000 1.053 153 T HN 0.327 nan 8.240 nan 0.000 0.533 154 D N 1.875 122.258 120.400 -0.030 0.000 2.515 154 D HA 0.025 4.665 4.640 -0.001 0.000 0.232 154 D C 1.457 177.788 176.300 0.051 0.000 1.157 154 D CA 0.226 54.274 54.000 0.081 0.000 0.871 154 D CB 0.738 41.677 40.800 0.231 0.000 1.200 154 D HN 0.096 nan 8.370 nan 0.000 0.466 155 K N 1.969 122.377 120.400 0.013 0.000 2.089 155 K HA -0.218 4.101 4.320 -0.001 0.000 0.210 155 K C 1.167 177.587 176.600 -0.301 0.000 1.048 155 K CA 1.414 57.583 56.287 -0.196 0.000 0.926 155 K CB -0.136 32.156 32.500 -0.346 0.000 0.714 155 K HN 0.546 nan 8.250 nan 0.000 0.448 156 F N 0.092 120.079 119.950 0.062 0.000 2.727 156 F HA 0.262 4.789 4.527 -0.001 0.000 0.302 156 F C 0.696 176.530 175.800 0.056 0.000 1.097 156 F CA -0.431 57.602 58.000 0.054 0.000 1.330 156 F CB 0.344 39.374 39.000 0.050 0.000 1.084 156 F HN -0.084 nan 8.300 nan 0.000 0.578 157 A N 1.668 124.591 122.820 0.173 0.000 2.450 157 A HA 0.377 4.697 4.320 -0.001 0.000 0.255 157 A C -2.086 175.570 177.584 0.121 0.000 1.096 157 A CA -1.305 50.809 52.037 0.128 0.000 0.778 157 A CB -0.479 18.580 19.000 0.099 0.000 1.031 157 A HN -0.083 nan 8.150 nan 0.000 0.494 158 P HA 0.223 nan 4.420 nan 0.000 0.264 158 P C 0.005 177.471 177.300 0.277 0.000 1.193 158 P CA 0.365 63.579 63.100 0.190 0.000 0.763 158 P CB 0.574 32.372 31.700 0.163 0.000 0.810 159 A N 2.868 125.809 122.820 0.202 0.000 2.477 159 A HA 0.466 4.785 4.320 -0.001 0.000 0.246 159 A C 1.479 179.129 177.584 0.110 0.000 1.078 159 A CA 0.740 52.855 52.037 0.131 0.000 0.770 159 A CB -0.842 18.199 19.000 0.069 0.000 1.011 159 A HN 0.843 nan 8.150 nan 0.000 0.494 160 G N 0.687 109.518 108.800 0.052 0.000 2.232 160 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.226 160 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.226 160 G C 0.508 175.353 174.900 -0.092 0.000 0.996 160 G CA 0.572 45.644 45.100 -0.048 0.000 0.626 160 G HN 0.688 nan 8.290 nan 0.000 0.509 161 F N 1.767 121.775 119.950 0.095 0.000 2.789 161 F HA 0.488 5.015 4.527 -0.001 0.000 0.300 161 F C 2.700 178.499 175.800 -0.001 0.000 1.132 161 F CA 1.182 59.234 58.000 0.087 0.000 1.404 161 F CB -0.030 39.016 39.000 0.076 0.000 1.114 161 F HN 0.322 nan 8.300 nan 0.000 0.584 162 A N 0.941 123.804 122.820 0.072 0.000 1.940 162 A HA -0.130 4.189 4.320 -0.001 0.000 0.219 162 A C -0.238 177.282 177.584 -0.108 0.000 1.176 162 A CA 1.547 53.576 52.037 -0.012 0.000 0.631 162 A CB -1.797 17.175 19.000 -0.047 0.000 0.814 162 A HN 0.192 nan 8.150 nan 0.000 0.446 163 P HA -0.094 nan 4.420 nan 0.000 0.218 163 P C 1.280 178.439 177.300 -0.236 0.000 1.149 163 P CA 0.825 63.650 63.100 -0.459 0.000 0.817 163 P CB -0.070 30.833 31.700 -1.327 0.000 0.785 164 I N -0.616 119.895 120.570 -0.100 0.000 2.163 164 I HA -0.236 3.934 4.170 -0.001 0.000 0.240 164 I C 2.372 178.553 176.117 0.105 0.000 1.081 164 I CA 1.473 62.839 61.300 0.110 0.000 1.353 164 I CB -0.956 37.197 38.000 0.254 0.000 1.054 164 I HN -0.106 nan 8.210 nan 0.000 0.407 165 A N 0.988 123.867 122.820 0.097 0.000 1.892 165 A HA -0.206 4.113 4.320 -0.001 0.000 0.218 165 A C 2.297 179.935 177.584 0.091 0.000 1.188 165 A CA 1.863 53.952 52.037 0.087 0.000 0.631 165 A CB -0.915 18.125 19.000 0.066 0.000 0.822 165 A HN 0.411 nan 8.150 nan 0.000 0.447 166 I N -0.808 119.799 120.570 0.061 0.000 2.333 166 I HA -0.084 4.086 4.170 -0.001 0.000 0.246 166 I C 2.724 178.988 176.117 0.246 0.000 1.106 166 I CA 0.907 62.269 61.300 0.104 0.000 1.411 166 I CB -0.623 37.363 38.000 -0.024 0.000 1.082 166 I HN 0.378 nan 8.210 nan 0.000 0.420 167 G N 1.235 110.139 108.800 0.174 0.000 2.446 167 G HA2 -0.191 3.768 3.960 -0.001 0.000 0.217 167 G HA3 -0.191 3.768 3.960 -0.001 0.000 0.217 167 G C 1.694 176.709 174.900 0.191 0.000 1.168 167 G CA 0.591 45.812 45.100 0.203 0.000 0.771 167 G HN 0.250 nan 8.290 nan 0.000 0.551 168 L N 0.620 121.938 121.223 0.159 0.000 2.156 168 L HA 0.022 4.361 4.340 -0.001 0.000 0.208 168 L C 3.387 180.342 176.870 0.142 0.000 1.095 168 L CA 0.700 55.623 54.840 0.138 0.000 0.770 168 L CB -0.411 41.720 42.059 0.121 0.000 0.914 168 L HN 0.316 nan 8.230 nan 0.000 0.439 169 A N 0.217 123.145 122.820 0.181 0.000 1.940 169 A HA -0.241 4.078 4.320 -0.001 0.000 0.219 169 A C 2.208 179.870 177.584 0.129 0.000 1.176 169 A CA 1.682 53.837 52.037 0.196 0.000 0.631 169 A CB -0.573 18.614 19.000 0.312 0.000 0.814 169 A HN 0.326 nan 8.150 nan 0.000 0.446 170 L N -0.531 120.771 121.223 0.131 0.000 2.156 170 L HA -0.049 4.291 4.340 -0.001 0.000 0.208 170 L C 2.476 179.425 176.870 0.132 0.000 1.095 170 L CA 2.449 57.267 54.840 -0.036 0.000 0.770 170 L CB -0.902 41.145 42.059 -0.020 0.000 0.914 170 L HN 0.369 nan 8.230 nan 0.000 0.439 171 T N -0.115 114.520 114.554 0.135 0.000 2.684 171 T HA -0.230 4.120 4.350 -0.001 0.000 0.267 171 T C 1.788 176.555 174.700 0.112 0.000 1.036 171 T CA 1.867 64.043 62.100 0.128 0.000 1.148 171 T CB -0.453 68.477 68.868 0.103 0.000 0.863 171 T HN 0.325 nan 8.240 nan 0.000 0.436 172 L N 1.193 122.464 121.223 0.078 0.000 1.989 172 L HA -0.043 4.297 4.340 -0.001 0.000 0.211 172 L C 2.210 179.082 176.870 0.004 0.000 1.071 172 L CA 1.644 56.512 54.840 0.047 0.000 0.749 172 L CB -0.827 41.260 42.059 0.047 0.000 0.890 172 L HN 0.273 nan 8.230 nan 0.000 0.431 173 I N -0.724 119.821 120.570 -0.043 0.000 2.194 173 I HA -0.390 3.779 4.170 -0.001 0.000 0.246 173 I C 2.348 178.321 176.117 -0.240 0.000 1.093 173 I CA 1.769 62.970 61.300 -0.166 0.000 1.355 173 I CB -0.490 37.333 38.000 -0.295 0.000 1.046 173 I HN 0.427 nan 8.210 nan 0.000 0.413 174 H N -0.055 118.903 119.070 -0.187 0.000 2.428 174 H HA -0.021 4.535 4.556 -0.001 0.000 0.296 174 H C 2.136 177.392 175.328 -0.119 0.000 1.062 174 H CA 1.015 56.948 56.048 -0.191 0.000 1.350 174 H CB -0.073 29.599 29.762 -0.150 0.000 1.403 174 H HN 0.236 nan 8.280 nan 0.000 0.533 175 L N -0.355 120.905 121.223 0.062 0.000 2.131 175 L HA -0.138 4.202 4.340 -0.001 0.000 0.210 175 L C 1.753 178.624 176.870 0.001 0.000 1.092 175 L CA 1.039 55.910 54.840 0.052 0.000 0.759 175 L CB -0.222 41.873 42.059 0.061 0.000 0.903 175 L HN 0.303 nan 8.230 nan 0.000 0.435 176 I N -1.059 119.482 120.570 -0.049 0.000 2.339 176 I HA -0.173 3.997 4.170 -0.001 0.000 0.245 176 I C 2.393 178.430 176.117 -0.133 0.000 1.096 176 I CA 1.448 62.703 61.300 -0.074 0.000 1.408 176 I CB -0.103 37.846 38.000 -0.084 0.000 1.092 176 I HN 0.233 nan 8.210 nan 0.000 0.423 177 S N -0.267 115.315 115.700 -0.198 0.000 2.512 177 S HA 0.225 4.695 4.470 -0.001 0.000 0.216 177 S C 1.816 176.240 174.600 -0.294 0.000 1.006 177 S CA -0.304 57.743 58.200 -0.254 0.000 0.915 177 S CB -0.364 62.677 63.200 -0.266 0.000 0.824 177 S HN 0.272 nan 8.310 nan 0.000 0.497 178 I N 2.576 122.948 120.570 -0.331 0.000 2.145 178 I HA -0.126 4.044 4.170 -0.001 0.000 0.244 178 I C -0.966 174.914 176.117 -0.395 0.000 1.075 178 I CA 1.409 62.447 61.300 -0.437 0.000 1.332 178 I CB -1.219 36.363 38.000 -0.696 0.000 1.033 178 I HN 0.255 nan 8.210 nan 0.000 0.410 179 P HA -0.097 nan 4.420 nan 0.000 0.225 179 P C 1.627 178.887 177.300 -0.068 0.000 1.148 179 P CA 1.030 64.090 63.100 -0.067 0.000 0.779 179 P CB 0.078 31.827 31.700 0.082 0.000 0.780 180 V N -1.111 118.652 119.914 -0.252 0.000 2.492 180 V HA -0.046 4.073 4.120 -0.001 0.000 0.241 180 V C 1.923 177.996 176.094 -0.035 0.000 1.041 180 V CA 2.306 64.425 62.300 -0.301 0.000 1.057 180 V CB -1.221 30.320 31.823 -0.470 0.000 0.711 180 V HN 0.234 nan 8.190 nan 0.000 0.468 181 T N -4.950 109.573 114.554 -0.052 0.000 3.087 181 T HA 0.232 4.581 4.350 -0.001 0.000 0.283 181 T C 0.741 175.393 174.700 -0.081 0.000 0.956 181 T CA 0.400 62.526 62.100 0.042 0.000 0.894 181 T CB -0.048 68.935 68.868 0.191 0.000 1.160 181 T HN 0.238 nan 8.240 nan 0.000 0.532 182 N N 0.929 119.543 118.700 -0.144 0.000 2.863 182 N HA -0.173 4.566 4.740 -0.001 0.000 0.245 182 N C -0.652 174.691 175.510 -0.279 0.000 1.001 182 N CA 1.547 54.479 53.050 -0.196 0.000 0.901 182 N CB -2.001 36.425 38.487 -0.102 0.000 1.124 182 N HN 0.771 nan 8.380 nan 0.000 0.582 183 T N -1.903 112.447 114.554 -0.340 0.000 0.709 183 T HA -0.168 4.181 4.350 -0.001 0.000 0.756 183 T C 0.696 175.081 174.700 -0.526 0.000 0.989 183 T CA 1.011 62.800 62.100 -0.520 0.000 3.990 183 T CB -1.143 67.149 68.868 -0.959 0.000 2.255 183 T HN 0.478 nan 8.240 nan 0.000 0.391 184 S N 2.450 117.918 115.700 -0.387 0.000 2.583 184 S HA 0.243 4.712 4.470 -0.001 0.000 0.203 184 S C 2.142 176.539 174.600 -0.338 0.000 0.952 184 S CA 1.531 59.524 58.200 -0.345 0.000 0.887 184 S CB -0.235 62.873 63.200 -0.153 0.000 0.857 184 S HN 2.287 nan 8.310 nan 0.000 0.611 185 V N 1.199 120.978 119.914 -0.225 0.000 3.301 185 V HA -0.172 3.948 4.120 -0.001 0.000 0.170 185 V C -0.514 175.491 176.094 -0.149 0.000 0.500 185 V CA 1.594 63.779 62.300 -0.192 0.000 1.096 185 V CB -2.765 28.880 31.823 -0.297 0.000 1.244 185 V HN 0.713 nan 8.190 nan 0.000 1.071 186 N N -0.466 118.136 118.700 -0.164 0.000 2.812 186 N HA 0.394 5.133 4.740 -0.001 0.000 0.262 186 N C -2.063 173.295 175.510 -0.253 0.000 1.241 186 N CA -0.922 52.035 53.050 -0.156 0.000 0.854 186 N CB 2.082 40.503 38.487 -0.110 0.000 1.506 186 N HN 0.085 nan 8.380 nan 0.000 0.576 187 P HA 0.032 nan 4.420 nan 0.000 0.219 187 P C 1.052 177.996 177.300 -0.594 0.000 1.150 187 P CA 1.021 63.597 63.100 -0.873 0.000 0.814 187 P CB 0.387 30.938 31.700 -1.914 0.000 0.787 188 A N 0.201 122.831 122.820 -0.317 0.000 1.933 188 A HA -0.209 4.111 4.320 -0.001 0.000 0.218 188 A C 2.408 180.013 177.584 0.035 0.000 1.175 188 A CA 1.308 53.328 52.037 -0.028 0.000 0.628 188 A CB -1.069 17.967 19.000 0.061 0.000 0.814 188 A HN -0.000 nan 8.150 nan 0.000 0.444 189 R N 0.104 120.604 120.500 -0.000 0.000 2.081 189 R HA -0.082 4.257 4.340 -0.001 0.000 0.235 189 R C 2.060 178.364 176.300 0.007 0.000 1.131 189 R CA 1.946 58.075 56.100 0.047 0.000 0.960 189 R CB -0.447 29.859 30.300 0.010 0.000 0.856 189 R HN 0.479 nan 8.270 nan 0.000 0.436 190 S N -0.105 115.556 115.700 -0.065 0.000 2.387 190 S HA -0.054 4.416 4.470 -0.001 0.000 0.226 190 S C 1.835 176.471 174.600 0.060 0.000 1.026 190 S CA 1.596 59.755 58.200 -0.068 0.000 0.972 190 S CB -0.107 63.028 63.200 -0.108 0.000 0.814 190 S HN 0.454 nan 8.310 nan 0.000 0.477 191 T N 2.614 117.255 114.554 0.145 0.000 2.746 191 T HA -0.024 4.326 4.350 -0.001 0.000 0.267 191 T C 2.194 177.015 174.700 0.203 0.000 1.039 191 T CA 1.165 63.414 62.100 0.249 0.000 1.142 191 T CB -0.540 68.565 68.868 0.394 0.000 0.866 191 T HN 0.447 nan 8.240 nan 0.000 0.444 192 A N 1.573 124.510 122.820 0.196 0.000 1.873 192 A HA -0.119 4.201 4.320 -0.001 0.000 0.218 192 A C 2.628 180.427 177.584 0.358 0.000 1.193 192 A CA 2.306 54.492 52.037 0.249 0.000 0.629 192 A CB -1.026 18.090 19.000 0.194 0.000 0.826 192 A HN 0.525 nan 8.150 nan 0.000 0.447 193 V N -3.416 116.661 119.914 0.272 0.000 3.174 193 V HA 0.335 4.454 4.120 -0.001 0.000 0.254 193 V C 2.418 178.699 176.094 0.311 0.000 1.120 193 V CA 1.089 63.620 62.300 0.385 0.000 1.114 193 V CB -0.978 30.910 31.823 0.109 0.000 0.756 193 V HN 0.513 nan 8.190 nan 0.000 0.467 194 A N 1.277 124.175 122.820 0.130 0.000 1.933 194 A HA -0.072 4.248 4.320 -0.001 0.000 0.218 194 A C 2.156 179.733 177.584 -0.013 0.000 1.175 194 A CA 2.147 54.183 52.037 -0.001 0.000 0.628 194 A CB -0.692 18.310 19.000 0.003 0.000 0.814 194 A HN 0.546 nan 8.150 nan 0.000 0.444 195 I N -1.788 118.787 120.570 0.008 0.000 2.248 195 I HA -0.291 3.879 4.170 -0.001 0.000 0.248 195 I C 2.130 178.034 176.117 -0.355 0.000 1.107 195 I CA 1.561 62.745 61.300 -0.194 0.000 1.373 195 I CB -0.310 37.515 38.000 -0.292 0.000 1.055 195 I HN 0.352 nan 8.210 nan 0.000 0.418 196 F N -0.401 119.528 119.950 -0.034 0.000 2.387 196 F HA -0.074 4.453 4.527 -0.001 0.000 0.294 196 F C 2.614 178.330 175.800 -0.140 0.000 1.093 196 F CA 0.623 58.523 58.000 -0.166 0.000 1.420 196 F CB -0.503 38.354 39.000 -0.238 0.000 1.086 196 F HN 0.011 nan 8.300 nan 0.000 0.531 197 Q N 0.957 120.823 119.800 0.109 0.000 2.061 197 Q HA -0.135 4.205 4.340 -0.001 0.000 0.204 197 Q C 2.032 177.934 176.000 -0.163 0.000 0.984 197 Q CA 1.872 57.636 55.803 -0.065 0.000 0.846 197 Q CB -0.649 27.941 28.738 -0.246 0.000 0.902 197 Q HN 0.536 nan 8.270 nan 0.000 0.421 198 G N -1.541 107.151 108.800 -0.180 0.000 2.179 198 G HA2 -0.271 3.689 3.960 -0.001 0.000 0.260 198 G HA3 -0.271 3.689 3.960 -0.001 0.000 0.260 198 G C 0.511 175.324 174.900 -0.144 0.000 0.977 198 G CA 1.033 46.037 45.100 -0.160 0.000 0.641 198 G HN 0.768 nan 8.290 nan 0.000 0.533 199 G N -0.377 108.296 108.800 -0.211 0.000 2.844 199 G HA2 0.439 4.399 3.960 -0.001 0.000 0.204 199 G HA3 0.439 4.399 3.960 -0.001 0.000 0.204 199 G C 1.360 176.192 174.900 -0.113 0.000 1.815 199 G CA 0.648 45.672 45.100 -0.126 0.000 0.739 199 G HN 0.697 nan 8.290 nan 0.000 0.807 200 W N 1.395 122.622 121.300 -0.123 0.000 2.392 200 W HA 0.162 4.821 4.660 -0.000 0.000 0.279 200 W C 1.894 178.321 176.519 -0.154 0.000 1.225 200 W CA 1.254 58.472 57.345 -0.213 0.000 1.233 200 W CB -0.889 28.192 29.460 -0.632 0.000 1.122 200 W HN 0.317 nan 8.180 nan 0.000 0.561 201 A N 1.954 124.379 122.820 -0.658 0.000 1.930 201 A HA -0.089 4.230 4.320 -0.001 0.000 0.217 201 A C 2.290 179.836 177.584 -0.063 0.000 1.175 201 A CA 1.622 53.364 52.037 -0.492 0.000 0.627 201 A CB -1.004 17.544 19.000 -0.753 0.000 0.815 201 A HN 0.358 nan 8.150 nan 0.000 0.443 202 L N -0.591 120.596 121.223 -0.061 0.000 2.141 202 L HA -0.159 4.181 4.340 -0.001 0.000 0.209 202 L C 2.414 179.385 176.870 0.167 0.000 1.094 202 L CA 1.302 56.178 54.840 0.059 0.000 0.763 202 L CB -0.535 41.529 42.059 0.009 0.000 0.908 202 L HN 0.502 nan 8.230 nan 0.000 0.437 203 E N -0.261 120.046 120.200 0.178 0.000 2.208 203 E HA -0.191 4.159 4.350 -0.001 0.000 0.193 203 E C 1.666 178.518 176.600 0.420 0.000 0.988 203 E CA 0.721 57.281 56.400 0.267 0.000 0.828 203 E CB 0.044 29.877 29.700 0.222 0.000 0.763 203 E HN 0.596 nan 8.360 nan 0.000 0.478 204 Q N 0.051 120.057 119.800 0.343 0.000 2.282 204 Q HA 0.065 4.405 4.340 -0.001 0.000 0.206 204 Q C 1.786 177.932 176.000 0.243 0.000 0.878 204 Q CA -0.222 55.746 55.803 0.274 0.000 0.944 204 Q CB 0.374 29.193 28.738 0.135 0.000 1.100 204 Q HN 0.127 nan 8.270 nan 0.000 0.509 205 L N 1.828 123.270 121.223 0.365 0.000 2.079 205 L HA -0.182 4.158 4.340 -0.001 0.000 0.210 205 L C 2.130 179.283 176.870 0.472 0.000 1.081 205 L CA 1.778 56.882 54.840 0.441 0.000 0.752 205 L CB -0.767 41.523 42.059 0.385 0.000 0.896 205 L HN 0.509 nan 8.230 nan 0.000 0.433 206 W N -1.160 120.374 121.300 0.391 0.000 2.305 206 W HA -0.338 4.321 4.660 -0.001 0.000 0.308 206 W C 2.197 178.919 176.519 0.338 0.000 1.226 206 W CA 1.241 58.783 57.345 0.328 0.000 1.253 206 W CB -1.922 27.661 29.460 0.205 0.000 1.146 206 W HN 0.282 nan 8.180 nan 0.000 0.507 207 F N 1.199 120.412 119.950 -1.229 0.000 2.126 207 F HA -0.172 4.354 4.527 -0.001 0.000 0.299 207 F C 1.830 177.202 175.800 -0.713 0.000 1.096 207 F CA 2.046 59.224 58.000 -1.371 0.000 1.255 207 F CB -0.678 37.380 39.000 -1.569 0.000 0.997 207 F HN -0.274 nan 8.300 nan 0.000 0.479 208 F N -2.190 117.786 119.950 0.044 0.000 2.773 208 F HA 0.070 4.596 4.527 -0.001 0.000 0.304 208 F C 1.018 176.756 175.800 -0.103 0.000 1.129 208 F CA -0.149 57.846 58.000 -0.009 0.000 1.378 208 F CB -0.843 38.182 39.000 0.041 0.000 1.095 208 F HN -0.003 nan 8.300 nan 0.000 0.565 209 W N -1.217 120.139 121.300 0.093 0.000 2.601 209 W HA 0.061 4.720 4.660 -0.000 0.000 0.292 209 W C 2.191 178.717 176.519 0.012 0.000 1.153 209 W CA 0.776 58.172 57.345 0.084 0.000 1.448 209 W CB -0.772 28.766 29.460 0.130 0.000 1.113 209 W HN -0.343 nan 8.180 nan 0.000 0.548 210 V N 0.056 120.084 119.914 0.189 0.000 2.270 210 V HA -0.277 3.843 4.120 -0.001 0.000 0.245 210 V C 1.875 177.911 176.094 -0.097 0.000 1.043 210 V CA 1.825 64.173 62.300 0.079 0.000 1.014 210 V CB -1.196 30.697 31.823 0.118 0.000 0.645 210 V HN -0.011 nan 8.190 nan 0.000 0.447 211 V N 0.176 119.885 119.914 -0.341 0.000 2.307 211 V HA -0.118 4.002 4.120 -0.001 0.000 0.245 211 V C 0.046 176.021 176.094 -0.200 0.000 1.045 211 V CA 2.245 64.310 62.300 -0.391 0.000 1.024 211 V CB -1.959 29.398 31.823 -0.777 0.000 0.651 211 V HN 0.499 nan 8.190 nan 0.000 0.449 212 P HA -0.109 nan 4.420 nan 0.000 0.218 212 P C 1.796 179.077 177.300 -0.031 0.000 1.148 212 P CA 1.510 64.564 63.100 -0.076 0.000 0.822 212 P CB -0.014 31.640 31.700 -0.078 0.000 0.784 213 I N -1.481 119.083 120.570 -0.010 0.000 2.233 213 I HA -0.173 3.997 4.170 -0.001 0.000 0.243 213 I C 2.164 178.312 176.117 0.051 0.000 1.093 213 I CA 1.175 62.503 61.300 0.045 0.000 1.380 213 I CB -0.680 37.381 38.000 0.101 0.000 1.067 213 I HN -0.192 nan 8.210 nan 0.000 0.413 214 V N 1.146 121.074 119.914 0.024 0.000 2.343 214 V HA -0.234 3.885 4.120 -0.001 0.000 0.247 214 V C 2.599 178.699 176.094 0.008 0.000 1.051 214 V CA 2.243 64.556 62.300 0.021 0.000 1.036 214 V CB -1.438 30.380 31.823 -0.008 0.000 0.654 214 V HN 0.581 nan 8.190 nan 0.000 0.451 215 G N -0.029 108.761 108.800 -0.017 0.000 2.418 215 G HA2 -0.170 3.790 3.960 -0.001 0.000 0.217 215 G HA3 -0.170 3.790 3.960 -0.001 0.000 0.217 215 G C 1.629 176.539 174.900 0.016 0.000 1.158 215 G CA 0.968 46.061 45.100 -0.011 0.000 0.771 215 G HN 0.590 nan 8.290 nan 0.000 0.545 216 G N 0.942 109.762 108.800 0.033 0.000 2.418 216 G HA2 -0.146 3.814 3.960 -0.001 0.000 0.217 216 G HA3 -0.146 3.814 3.960 -0.001 0.000 0.217 216 G C 1.776 176.708 174.900 0.053 0.000 1.158 216 G CA 0.761 45.893 45.100 0.053 0.000 0.771 216 G HN 0.441 nan 8.290 nan 0.000 0.545 217 I N 0.452 121.065 120.570 0.071 0.000 2.118 217 I HA -0.219 3.951 4.170 -0.001 0.000 0.241 217 I C 2.694 178.819 176.117 0.013 0.000 1.070 217 I CA 1.044 62.390 61.300 0.077 0.000 1.327 217 I CB -0.239 37.833 38.000 0.119 0.000 1.034 217 I HN 0.149 nan 8.210 nan 0.000 0.405 218 I N 0.609 121.184 120.570 0.007 0.000 2.163 218 I HA -0.255 3.915 4.170 -0.001 0.000 0.243 218 I C 2.672 178.769 176.117 -0.034 0.000 1.085 218 I CA 1.801 63.093 61.300 -0.014 0.000 1.347 218 I CB -0.832 37.162 38.000 -0.009 0.000 1.044 218 I HN 0.285 nan 8.210 nan 0.000 0.408 219 G N 0.199 108.983 108.800 -0.027 0.000 2.446 219 G HA2 -0.230 3.730 3.960 -0.001 0.000 0.217 219 G HA3 -0.230 3.730 3.960 -0.001 0.000 0.217 219 G C 1.714 176.517 174.900 -0.161 0.000 1.168 219 G CA 0.894 45.967 45.100 -0.046 0.000 0.771 219 G HN 0.515 nan 8.290 nan 0.000 0.551 220 G N 0.721 109.391 108.800 -0.217 0.000 2.418 220 G HA2 -0.131 3.829 3.960 -0.001 0.000 0.217 220 G HA3 -0.131 3.829 3.960 -0.001 0.000 0.217 220 G C 1.826 176.536 174.900 -0.316 0.000 1.158 220 G CA 0.774 45.572 45.100 -0.503 0.000 0.771 220 G HN 0.425 nan 8.290 nan 0.000 0.545 221 L N 0.003 121.128 121.223 -0.163 0.000 2.017 221 L HA -0.026 4.313 4.340 -0.001 0.000 0.208 221 L C 2.870 179.682 176.870 -0.096 0.000 1.073 221 L CA 0.796 55.566 54.840 -0.116 0.000 0.745 221 L CB -0.420 41.590 42.059 -0.081 0.000 0.894 221 L HN 0.178 nan 8.230 nan 0.000 0.432 222 I N -1.417 119.106 120.570 -0.078 0.000 2.208 222 I HA -0.368 3.802 4.170 -0.001 0.000 0.245 222 I C 2.510 178.585 176.117 -0.071 0.000 1.097 222 I CA 1.642 62.906 61.300 -0.061 0.000 1.363 222 I CB -0.344 37.636 38.000 -0.034 0.000 1.051 222 I HN 0.176 nan 8.210 nan 0.000 0.413 223 Y N 1.255 121.448 120.300 -0.178 0.000 2.133 223 Y HA -0.232 4.317 4.550 -0.001 0.000 0.287 223 Y C 2.872 178.703 175.900 -0.115 0.000 1.134 223 Y CA 1.662 59.672 58.100 -0.151 0.000 1.133 223 Y CB -0.208 38.122 38.460 -0.217 0.000 0.987 223 Y HN -0.077 nan 8.280 nan 0.000 0.502 224 R N -0.485 120.016 120.500 0.001 0.000 2.091 224 R HA -0.175 4.165 4.340 -0.001 0.000 0.238 224 R C 2.037 178.293 176.300 -0.074 0.000 1.136 224 R CA 2.253 58.348 56.100 -0.008 0.000 0.959 224 R CB -0.497 29.780 30.300 -0.038 0.000 0.856 224 R HN 0.549 nan 8.270 nan 0.000 0.437 225 T N -2.867 111.631 114.554 -0.093 0.000 3.037 225 T HA 0.120 4.470 4.350 -0.001 0.000 0.252 225 T C 1.728 176.367 174.700 -0.103 0.000 1.073 225 T CA 0.252 62.300 62.100 -0.086 0.000 1.091 225 T CB 0.177 69.002 68.868 -0.072 0.000 0.935 225 T HN 0.232 nan 8.240 nan 0.000 0.488 226 L N -0.865 120.277 121.223 -0.135 0.000 2.609 226 L HA 0.493 4.833 4.340 -0.001 0.000 0.230 226 L C 2.111 178.864 176.870 -0.194 0.000 1.064 226 L CA 0.083 54.842 54.840 -0.134 0.000 0.873 226 L CB 0.017 42.014 42.059 -0.103 0.000 1.139 226 L HN 0.118 nan 8.230 nan 0.000 0.490 227 L N -0.690 120.334 121.223 -0.333 0.000 2.467 227 L HA 0.142 4.481 4.340 -0.001 0.000 0.213 227 L C 2.291 178.858 176.870 -0.506 0.000 1.053 227 L CA 0.427 54.985 54.840 -0.470 0.000 0.847 227 L CB 0.122 41.772 42.059 -0.682 0.000 1.075 227 L HN 0.147 nan 8.230 nan 0.000 0.479 228 E N 1.327 121.203 120.200 -0.541 0.000 2.107 228 E HA -0.175 4.175 4.350 -0.001 0.000 0.191 228 E C 0.897 177.456 176.600 -0.069 0.000 0.982 228 E CA 0.357 56.612 56.400 -0.241 0.000 0.809 228 E CB 0.353 30.029 29.700 -0.040 0.000 0.756 228 E HN 0.018 nan 8.360 nan 0.000 0.459 229 K N 1.508 121.861 120.400 -0.079 0.000 2.491 229 K HA -0.062 4.257 4.320 -0.001 0.000 0.279 229 K C -0.837 175.729 176.600 -0.057 0.000 1.026 229 K CA 0.289 56.550 56.287 -0.043 0.000 1.070 229 K CB 0.436 32.908 32.500 -0.047 0.000 0.887 229 K HN -0.116 nan 8.250 nan 0.000 0.481 230 R N 4.426 124.904 120.500 -0.036 0.000 2.407 230 R HA 0.290 4.629 4.340 -0.001 0.000 0.303 230 R C -0.402 175.864 176.300 -0.056 0.000 0.981 230 R CA -0.385 55.668 56.100 -0.079 0.000 0.905 230 R CB 0.410 30.640 30.300 -0.117 0.000 1.099 230 R HN 0.992 nan 8.270 nan 0.000 0.459 231 D N 0.000 120.359 120.400 -0.069 0.000 6.856 231 D HA 0.000 4.640 4.640 -0.001 0.000 0.175 231 D CA 0.000 53.970 54.000 -0.050 0.000 0.868 231 D CB 0.000 40.775 40.800 -0.041 0.000 0.688 231 D HN 0.000 nan 8.370 nan 0.000 0.683