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 2o9d_1_A DATA FIRST_RESID -1 DATA SEQUENCE SHMFRKLAAE SFGTFWLVFG GSGSAVLAAG FPELGIGFAG VALAFGLTVL DATA SEQUENCE TMAFAVGHIS GGHFNPAVTI GLWAGGRFPA KEVVGYVIAQ VVGGIVAAAL DATA SEQUENCE LYLIASGKTG FDAAASGFAS NGYGEHSPGG YSMLSALVVE LVLSAGFLLV DATA SEQUENCE IHGATDKFAP AGFAPIAIGL ALTLIHLISI PVTNCSVNPA RSTAVAIFQG DATA SEQUENCE GWALEQLWFF WVVPIVGGII GGLIYRTLLE K 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 0.000 174.689 174.600 0.148 0.000 1.055 -1 S CA 0.000 58.268 58.200 0.113 0.000 1.107 -1 S CB 0.000 63.265 63.200 0.108 0.000 0.593 0 H N 1.492 120.608 119.070 0.077 0.000 3.179 0 H HA -0.117 4.437 4.556 -0.003 0.000 0.274 0 H C 1.447 176.856 175.328 0.135 0.000 0.863 0 H CA 0.962 57.064 56.048 0.090 0.000 1.415 0 H CB 0.236 30.042 29.762 0.073 0.000 1.297 0 H HN 0.660 nan 8.280 nan 0.000 0.538 1 M N 5.480 125.209 119.600 0.215 0.000 2.164 1 M HA -0.283 4.196 4.480 -0.002 0.000 0.251 1 M C 1.797 178.079 176.300 -0.030 0.000 1.087 1 M CA 2.066 57.431 55.300 0.108 0.000 1.071 1 M CB -0.907 31.809 32.600 0.193 0.000 1.347 1 M HN 0.761 nan 8.290 nan 0.000 0.399 2 F N -0.095 119.604 119.950 -0.418 0.000 2.091 2 F HA -0.309 4.217 4.527 -0.002 0.000 0.299 2 F C 2.244 177.933 175.800 -0.185 0.000 1.103 2 F CA 2.076 59.889 58.000 -0.310 0.000 1.228 2 F CB -0.297 38.444 39.000 -0.431 0.000 0.984 2 F HN 0.092 nan 8.300 nan 0.000 0.477 3 R N 0.389 120.947 120.500 0.097 0.000 2.083 3 R HA -0.180 4.159 4.340 -0.002 0.000 0.237 3 R C 2.248 178.525 176.300 -0.038 0.000 1.137 3 R CA 2.123 58.270 56.100 0.078 0.000 0.951 3 R CB -0.301 30.049 30.300 0.084 0.000 0.851 3 R HN 0.316 nan 8.270 nan 0.000 0.434 4 K N 0.407 120.782 120.400 -0.041 0.000 2.025 4 K HA -0.100 4.219 4.320 -0.002 0.000 0.207 4 K C 2.159 178.617 176.600 -0.236 0.000 1.049 4 K CA 1.146 57.388 56.287 -0.075 0.000 0.933 4 K CB -0.172 32.380 32.500 0.087 0.000 0.714 4 K HN 0.173 nan 8.250 nan 0.000 0.438 5 L N 0.780 121.861 121.223 -0.236 0.000 2.083 5 L HA -0.161 4.178 4.340 -0.002 0.000 0.209 5 L C 2.700 179.357 176.870 -0.354 0.000 1.083 5 L CA 1.030 55.680 54.840 -0.317 0.000 0.752 5 L CB -0.766 41.146 42.059 -0.245 0.000 0.899 5 L HN 0.216 nan 8.230 nan 0.000 0.433 6 A N 0.421 123.001 122.820 -0.401 0.000 1.883 6 A HA -0.214 4.105 4.320 -0.002 0.000 0.217 6 A C 2.582 180.132 177.584 -0.057 0.000 1.186 6 A CA 1.914 53.750 52.037 -0.334 0.000 0.624 6 A CB -0.753 18.105 19.000 -0.237 0.000 0.822 6 A HN 0.401 nan 8.150 nan 0.000 0.444 7 A N -0.515 122.310 122.820 0.009 0.000 1.908 7 A HA -0.197 4.121 4.320 -0.002 0.000 0.218 7 A C 1.959 179.632 177.584 0.149 0.000 1.181 7 A CA 1.856 53.953 52.037 0.099 0.000 0.627 7 A CB -0.464 18.538 19.000 0.003 0.000 0.818 7 A HN 0.500 nan 8.150 nan 0.000 0.445 8 E N -0.451 119.710 120.200 -0.065 0.000 2.106 8 E HA -0.110 4.239 4.350 -0.002 0.000 0.192 8 E C 2.313 178.942 176.600 0.048 0.000 0.984 8 E CA 1.217 57.594 56.400 -0.039 0.000 0.806 8 E CB -0.533 28.899 29.700 -0.446 0.000 0.750 8 E HN 0.552 nan 8.360 nan 0.000 0.458 9 S N -0.398 115.235 115.700 -0.113 0.000 2.383 9 S HA -0.056 4.413 4.470 -0.002 0.000 0.227 9 S C 1.829 176.363 174.600 -0.109 0.000 1.026 9 S CA 0.650 58.751 58.200 -0.164 0.000 0.981 9 S CB -0.208 62.767 63.200 -0.376 0.000 0.818 9 S HN 0.180 nan 8.310 nan 0.000 0.472 10 F N 1.235 121.177 119.950 -0.013 0.000 2.206 10 F HA 0.132 4.658 4.527 -0.002 0.000 0.298 10 F C 2.620 178.425 175.800 0.008 0.000 1.090 10 F CA 0.697 58.675 58.000 -0.037 0.000 1.323 10 F CB -0.578 38.338 39.000 -0.140 0.000 1.028 10 F HN 0.358 nan 8.300 nan 0.000 0.492 11 G N -0.828 108.019 108.800 0.079 0.000 2.403 11 G HA2 -0.155 3.803 3.960 -0.002 0.000 0.216 11 G HA3 -0.155 3.803 3.960 -0.002 0.000 0.216 11 G C 1.605 176.304 174.900 -0.335 0.000 1.154 11 G CA 1.284 46.067 45.100 -0.528 0.000 0.784 11 G HN 0.249 nan 8.290 nan 0.000 0.538 12 T N 0.796 115.390 114.554 0.066 0.000 2.857 12 T HA -0.055 4.294 4.350 -0.002 0.000 0.266 12 T C 1.900 176.696 174.700 0.159 0.000 1.048 12 T CA 0.797 62.989 62.100 0.153 0.000 1.139 12 T CB -0.269 68.722 68.868 0.205 0.000 0.874 12 T HN 0.243 nan 8.240 nan 0.000 0.455 13 F N 0.947 120.945 119.950 0.080 0.000 2.065 13 F HA -0.169 4.356 4.527 -0.003 0.000 0.298 13 F C 2.273 178.190 175.800 0.195 0.000 1.112 13 F CA 1.408 59.480 58.000 0.120 0.000 1.212 13 F CB -0.408 38.656 39.000 0.106 0.000 0.975 13 F HN 0.251 nan 8.300 nan 0.000 0.476 14 W N 0.879 122.245 121.300 0.110 0.000 2.318 14 W HA -0.302 4.357 4.660 -0.003 0.000 0.313 14 W C 2.409 178.842 176.519 -0.144 0.000 1.221 14 W CA 1.526 58.857 57.345 -0.023 0.000 1.266 14 W CB -0.611 28.807 29.460 -0.069 0.000 1.150 14 W HN 0.241 nan 8.180 nan 0.000 0.496 15 L N 0.260 121.469 121.223 -0.024 0.000 1.990 15 L HA -0.292 4.047 4.340 -0.002 0.000 0.213 15 L C 2.319 179.047 176.870 -0.236 0.000 1.072 15 L CA 1.953 56.718 54.840 -0.125 0.000 0.755 15 L CB -1.006 41.080 42.059 0.044 0.000 0.889 15 L HN -0.199 nan 8.230 nan 0.000 0.432 16 V N -0.808 119.021 119.914 -0.142 0.000 2.307 16 V HA -0.312 3.807 4.120 -0.002 0.000 0.245 16 V C 2.159 178.063 176.094 -0.317 0.000 1.045 16 V CA 2.173 64.376 62.300 -0.163 0.000 1.024 16 V CB -0.625 31.160 31.823 -0.063 0.000 0.651 16 V HN 0.493 nan 8.190 nan 0.000 0.449 17 F N 1.282 120.901 119.950 -0.551 0.000 2.186 17 F HA 0.016 4.542 4.527 -0.003 0.000 0.299 17 F C 2.122 177.564 175.800 -0.597 0.000 1.090 17 F CA 1.595 59.240 58.000 -0.592 0.000 1.307 17 F CB -0.539 37.993 39.000 -0.781 0.000 1.019 17 F HN 0.142 nan 8.300 nan 0.000 0.489 18 G N -0.562 107.919 108.800 -0.532 0.000 2.454 18 G HA2 -0.125 3.833 3.960 -0.002 0.000 0.214 18 G HA3 -0.125 3.833 3.960 -0.002 0.000 0.214 18 G C 1.891 176.312 174.900 -0.797 0.000 1.217 18 G CA 0.599 45.262 45.100 -0.728 0.000 0.799 18 G HN 0.528 nan 8.290 nan 0.000 0.538 19 G N 0.362 108.515 108.800 -1.080 0.000 2.404 19 G HA2 -0.090 3.868 3.960 -0.002 0.000 0.215 19 G HA3 -0.090 3.868 3.960 -0.002 0.000 0.215 19 G C 2.124 176.254 174.900 -1.283 0.000 1.174 19 G CA 1.460 45.413 45.100 -1.912 0.000 0.780 19 G HN 0.417 nan 8.290 nan 0.000 0.537 20 S N 0.587 115.809 115.700 -0.796 0.000 2.387 20 S HA 0.013 4.481 4.470 -0.002 0.000 0.226 20 S C 2.482 176.788 174.600 -0.490 0.000 1.026 20 S CA 0.991 58.939 58.200 -0.420 0.000 0.972 20 S CB -0.365 62.629 63.200 -0.344 0.000 0.814 20 S HN 0.507 nan 8.310 nan 0.000 0.477 21 G N 1.902 110.337 108.800 -0.607 0.000 2.421 21 G HA2 -0.225 3.733 3.960 -0.002 0.000 0.216 21 G HA3 -0.225 3.733 3.960 -0.002 0.000 0.216 21 G C 1.678 176.320 174.900 -0.431 0.000 1.171 21 G CA 1.352 46.085 45.100 -0.612 0.000 0.775 21 G HN 0.644 nan 8.290 nan 0.000 0.543 22 S N 1.314 116.766 115.700 -0.413 0.000 2.383 22 S HA 0.035 4.504 4.470 -0.002 0.000 0.229 22 S C 2.561 177.060 174.600 -0.168 0.000 1.030 22 S CA 1.749 59.783 58.200 -0.278 0.000 1.002 22 S CB -0.458 62.574 63.200 -0.281 0.000 0.829 22 S HN 0.630 nan 8.310 nan 0.000 0.467 23 A N 1.300 124.022 122.820 -0.163 0.000 1.855 23 A HA 0.133 4.451 4.320 -0.002 0.000 0.215 23 A C 2.468 180.020 177.584 -0.053 0.000 1.191 23 A CA 1.578 53.588 52.037 -0.046 0.000 0.613 23 A CB -1.074 17.922 19.000 -0.006 0.000 0.829 23 A HN 0.492 nan 8.150 nan 0.000 0.442 24 V N -0.089 119.734 119.914 -0.152 0.000 2.358 24 V HA -0.182 3.937 4.120 -0.002 0.000 0.246 24 V C 2.411 178.468 176.094 -0.061 0.000 1.047 24 V CA 1.952 64.184 62.300 -0.114 0.000 1.035 24 V CB -0.671 30.990 31.823 -0.270 0.000 0.658 24 V HN 0.532 nan 8.190 nan 0.000 0.452 25 L N -0.713 120.436 121.223 -0.123 0.000 2.316 25 L HA 0.284 4.622 4.340 -0.002 0.000 0.207 25 L C 2.241 179.106 176.870 -0.009 0.000 1.070 25 L CA 1.120 55.911 54.840 -0.082 0.000 0.820 25 L CB -0.422 41.538 42.059 -0.164 0.000 0.992 25 L HN 0.266 nan 8.230 nan 0.000 0.466 26 A N -0.536 122.259 122.820 -0.042 0.000 2.138 26 A HA 0.429 4.748 4.320 -0.002 0.000 0.203 26 A C 2.311 179.917 177.584 0.037 0.000 1.286 26 A CA 0.685 52.705 52.037 -0.029 0.000 0.929 26 A CB -0.218 18.710 19.000 -0.120 0.000 0.975 26 A HN 0.167 nan 8.150 nan 0.000 0.480 27 A N 0.044 122.886 122.820 0.036 0.000 1.883 27 A HA 0.120 4.439 4.320 -0.002 0.000 0.217 27 A C 2.012 179.633 177.584 0.061 0.000 1.186 27 A CA 1.943 54.016 52.037 0.060 0.000 0.624 27 A CB -0.968 18.097 19.000 0.107 0.000 0.822 27 A HN 0.917 nan 8.150 nan 0.000 0.444 28 G N -2.312 106.536 108.800 0.080 0.000 3.337 28 G HA2 0.352 4.310 3.960 -0.002 0.000 0.246 28 G HA3 0.352 4.310 3.960 -0.002 0.000 0.246 28 G C 0.090 175.038 174.900 0.080 0.000 1.131 28 G CA -0.476 44.657 45.100 0.055 0.000 0.773 28 G HN 0.302 nan 8.290 nan 0.000 0.544 29 F N 2.260 122.197 119.950 -0.021 0.000 2.602 29 F HA 0.256 4.781 4.527 -0.003 0.000 0.385 29 F C -1.681 174.106 175.800 -0.022 0.000 1.063 29 F CA -1.981 56.007 58.000 -0.021 0.000 1.233 29 F CB 0.645 39.629 39.000 -0.028 0.000 1.067 29 F HN -0.057 nan 8.300 nan 0.000 0.564 30 P HA -0.068 nan 4.420 nan 0.000 0.258 30 P C -0.030 177.275 177.300 0.008 0.000 1.172 30 P CA 0.912 63.911 63.100 -0.169 0.000 0.762 30 P CB 0.408 31.934 31.700 -0.290 0.000 0.764 31 E N 1.162 121.382 120.200 0.033 0.000 4.979 31 E HA -0.237 4.112 4.350 -0.002 0.000 0.189 31 E C 0.782 177.435 176.600 0.089 0.000 1.006 31 E CA 1.594 58.025 56.400 0.051 0.000 2.188 31 E CB -1.454 28.272 29.700 0.043 0.000 1.757 31 E HN 0.405 nan 8.360 nan 0.000 0.479 32 L N 0.591 121.923 121.223 0.182 0.000 2.731 32 L HA 0.281 4.619 4.340 -0.002 0.000 0.240 32 L C 1.394 178.320 176.870 0.094 0.000 1.120 32 L CA 0.345 55.263 54.840 0.129 0.000 0.913 32 L CB 0.625 42.757 42.059 0.121 0.000 1.213 32 L HN 0.086 nan 8.230 nan 0.000 0.515 33 G N 0.739 109.642 108.800 0.171 0.000 2.699 33 G HA2 0.127 4.086 3.960 -0.002 0.000 0.246 33 G HA3 0.127 4.086 3.960 -0.002 0.000 0.246 33 G C 0.928 175.848 174.900 0.033 0.000 1.219 33 G CA -0.187 44.983 45.100 0.117 0.000 0.866 33 G HN 0.342 nan 8.290 nan 0.000 0.572 34 I N -1.551 119.026 120.570 0.012 0.000 3.860 34 I HA 0.420 4.589 4.170 -0.002 0.000 0.319 34 I C 1.178 177.302 176.117 0.011 0.000 1.279 34 I CA 0.360 61.659 61.300 -0.003 0.000 1.220 34 I CB -0.588 37.397 38.000 -0.024 0.000 1.027 34 I HN 0.943 nan 8.210 nan 0.000 0.428 35 G N 1.660 110.462 108.800 0.004 0.000 2.749 35 G HA2 -0.312 3.647 3.960 -0.002 0.000 0.242 35 G HA3 -0.312 3.647 3.960 -0.002 0.000 0.242 35 G C 0.145 175.123 174.900 0.131 0.000 1.364 35 G CA 0.305 45.388 45.100 -0.029 0.000 0.888 35 G HN 0.379 nan 8.290 nan 0.000 0.566 36 F N 0.721 120.691 119.950 0.032 0.000 2.234 36 F HA 0.012 4.537 4.527 -0.002 0.000 0.299 36 F C 3.103 178.929 175.800 0.044 0.000 1.087 36 F CA 1.095 59.122 58.000 0.044 0.000 1.340 36 F CB -0.270 38.756 39.000 0.042 0.000 1.031 36 F HN 0.590 nan 8.300 nan 0.000 0.500 37 A N 0.547 123.494 122.820 0.213 0.000 1.933 37 A HA -0.090 4.229 4.320 -0.002 0.000 0.218 37 A C 2.428 180.064 177.584 0.088 0.000 1.175 37 A CA 1.774 53.886 52.037 0.126 0.000 0.628 37 A CB -1.390 17.658 19.000 0.080 0.000 0.814 37 A HN 0.385 nan 8.150 nan 0.000 0.444 38 G N -0.869 107.973 108.800 0.070 0.000 2.430 38 G HA2 0.018 3.977 3.960 -0.002 0.000 0.216 38 G HA3 0.018 3.977 3.960 -0.002 0.000 0.216 38 G C 1.440 176.347 174.900 0.013 0.000 1.146 38 G CA 1.042 46.157 45.100 0.025 0.000 0.793 38 G HN 0.294 nan 8.290 nan 0.000 0.537 39 V N 1.545 121.499 119.914 0.065 0.000 2.358 39 V HA -0.101 4.018 4.120 -0.002 0.000 0.246 39 V C 3.285 179.431 176.094 0.086 0.000 1.047 39 V CA 1.922 64.262 62.300 0.067 0.000 1.035 39 V CB -0.731 31.197 31.823 0.173 0.000 0.658 39 V HN 0.445 nan 8.190 nan 0.000 0.452 40 A N -0.080 122.800 122.820 0.100 0.000 1.877 40 A HA -0.185 4.133 4.320 -0.002 0.000 0.216 40 A C 2.167 179.764 177.584 0.022 0.000 1.186 40 A CA 2.006 54.083 52.037 0.067 0.000 0.620 40 A CB -0.600 18.479 19.000 0.131 0.000 0.822 40 A HN 0.432 nan 8.150 nan 0.000 0.443 41 L N -0.073 121.164 121.223 0.023 0.000 2.012 41 L HA -0.131 4.208 4.340 -0.002 0.000 0.210 41 L C 2.723 179.566 176.870 -0.045 0.000 1.073 41 L CA 2.322 57.164 54.840 0.003 0.000 0.748 41 L CB -0.878 41.184 42.059 0.005 0.000 0.891 41 L HN 0.367 nan 8.230 nan 0.000 0.431 42 A N -1.027 121.730 122.820 -0.105 0.000 1.883 42 A HA -0.250 4.069 4.320 -0.002 0.000 0.217 42 A C 2.172 179.573 177.584 -0.304 0.000 1.186 42 A CA 2.061 53.961 52.037 -0.228 0.000 0.624 42 A CB -1.191 17.620 19.000 -0.315 0.000 0.822 42 A HN 0.452 nan 8.150 nan 0.000 0.444 43 F N 0.310 120.069 119.950 -0.319 0.000 2.065 43 F HA -0.133 4.393 4.527 -0.003 0.000 0.298 43 F C 2.708 178.383 175.800 -0.209 0.000 1.112 43 F CA 1.639 59.411 58.000 -0.380 0.000 1.212 43 F CB -0.957 37.545 39.000 -0.829 0.000 0.975 43 F HN 0.281 nan 8.300 nan 0.000 0.476 44 G N -0.135 108.689 108.800 0.039 0.000 2.440 44 G HA2 -0.213 3.746 3.960 -0.002 0.000 0.218 44 G HA3 -0.213 3.746 3.960 -0.002 0.000 0.218 44 G C 1.723 176.669 174.900 0.077 0.000 1.154 44 G CA 0.899 46.046 45.100 0.079 0.000 0.767 44 G HN 0.332 nan 8.290 nan 0.000 0.552 45 L N 1.361 122.600 121.223 0.027 0.000 2.131 45 L HA -0.103 4.235 4.340 -0.002 0.000 0.210 45 L C 3.336 180.247 176.870 0.069 0.000 1.092 45 L CA 1.664 56.533 54.840 0.049 0.000 0.759 45 L CB -1.034 41.032 42.059 0.012 0.000 0.903 45 L HN 0.453 nan 8.230 nan 0.000 0.435 46 T N -2.959 111.572 114.554 -0.038 0.000 2.708 46 T HA -0.134 4.215 4.350 -0.002 0.000 0.266 46 T C 1.811 176.617 174.700 0.177 0.000 1.037 46 T CA 1.331 63.423 62.100 -0.012 0.000 1.146 46 T CB -0.730 67.992 68.868 -0.243 0.000 0.865 46 T HN 0.094 nan 8.240 nan 0.000 0.435 47 V N 1.658 121.674 119.914 0.170 0.000 2.323 47 V HA 0.013 4.132 4.120 -0.002 0.000 0.244 47 V C 2.637 178.873 176.094 0.236 0.000 1.041 47 V CA 1.523 63.990 62.300 0.279 0.000 1.025 47 V CB -0.869 31.155 31.823 0.336 0.000 0.656 47 V HN 0.449 nan 8.190 nan 0.000 0.451 48 L N 0.544 121.874 121.223 0.179 0.000 1.990 48 L HA -0.261 4.078 4.340 -0.002 0.000 0.213 48 L C 2.811 179.819 176.870 0.230 0.000 1.072 48 L CA 2.758 57.683 54.840 0.142 0.000 0.755 48 L CB -0.598 41.568 42.059 0.178 0.000 0.889 48 L HN 0.644 nan 8.230 nan 0.000 0.432 49 T N -3.146 111.583 114.554 0.293 0.000 2.737 49 T HA -0.199 4.150 4.350 -0.002 0.000 0.265 49 T C 1.880 176.730 174.700 0.250 0.000 1.038 49 T CA 1.310 63.607 62.100 0.329 0.000 1.144 49 T CB -0.336 68.751 68.868 0.365 0.000 0.866 49 T HN 0.188 nan 8.240 nan 0.000 0.434 50 M N 1.471 121.190 119.600 0.198 0.000 2.254 50 M HA 0.284 4.763 4.480 -0.002 0.000 0.265 50 M C 2.808 179.316 176.300 0.346 0.000 1.066 50 M CA 1.287 56.643 55.300 0.092 0.000 1.123 50 M CB -1.457 30.956 32.600 -0.310 0.000 1.388 50 M HN 0.537 nan 8.290 nan 0.000 0.425 51 A N -0.612 122.448 122.820 0.400 0.000 2.015 51 A HA -0.119 4.200 4.320 -0.002 0.000 0.219 51 A C 1.861 179.504 177.584 0.098 0.000 1.163 51 A CA 1.074 53.264 52.037 0.254 0.000 0.646 51 A CB -0.735 18.323 19.000 0.098 0.000 0.806 51 A HN 0.321 nan 8.150 nan 0.000 0.448 52 F N 0.068 120.118 119.950 0.166 0.000 2.163 52 F HA 0.003 4.528 4.527 -0.002 0.000 0.297 52 F C 2.736 178.623 175.800 0.145 0.000 1.094 52 F CA 0.670 58.745 58.000 0.124 0.000 1.290 52 F CB -0.737 38.313 39.000 0.083 0.000 1.017 52 F HN 0.257 nan 8.300 nan 0.000 0.483 53 A N -0.276 122.720 122.820 0.294 0.000 1.854 53 A HA -0.063 4.256 4.320 -0.002 0.000 0.214 53 A C 1.931 179.595 177.584 0.134 0.000 1.192 53 A CA 2.316 54.459 52.037 0.177 0.000 0.611 53 A CB -1.010 18.007 19.000 0.027 0.000 0.832 53 A HN 0.279 nan 8.150 nan 0.000 0.442 54 V N -3.694 116.258 119.914 0.064 0.000 3.432 54 V HA 0.431 4.549 4.120 -0.002 0.000 0.298 54 V C 1.751 177.743 176.094 -0.170 0.000 1.464 54 V CA 0.708 62.929 62.300 -0.132 0.000 1.046 54 V CB -0.433 31.404 31.823 0.023 0.000 0.887 54 V HN 0.365 nan 8.190 nan 0.000 0.441 55 G N 2.109 110.902 108.800 -0.013 0.000 2.442 55 G HA2 -0.308 3.650 3.960 -0.002 0.000 0.219 55 G HA3 -0.308 3.650 3.960 -0.002 0.000 0.219 55 G C 1.255 176.131 174.900 -0.040 0.000 1.141 55 G CA 1.737 46.822 45.100 -0.024 0.000 0.763 55 G HN 0.945 nan 8.290 nan 0.000 0.554 56 H N -0.253 118.851 119.070 0.057 0.000 2.457 56 H HA 0.168 4.723 4.556 -0.002 0.000 0.294 56 H C 2.216 177.573 175.328 0.047 0.000 1.064 56 H CA 1.044 57.121 56.048 0.049 0.000 1.330 56 H CB -0.273 29.520 29.762 0.051 0.000 1.395 56 H HN 0.424 nan 8.280 nan 0.000 0.541 57 I N 0.569 120.925 120.570 -0.357 0.000 2.206 57 I HA -0.135 4.034 4.170 -0.002 0.000 0.239 57 I C 2.091 178.179 176.117 -0.048 0.000 1.078 57 I CA 1.451 62.654 61.300 -0.162 0.000 1.367 57 I CB -0.263 37.602 38.000 -0.225 0.000 1.078 57 I HN 0.504 nan 8.210 nan 0.000 0.413 58 S N -0.725 114.925 115.700 -0.083 0.000 2.512 58 S HA 0.379 4.848 4.470 -0.002 0.000 0.216 58 S C 1.458 176.038 174.600 -0.033 0.000 1.006 58 S CA 0.376 58.554 58.200 -0.037 0.000 0.915 58 S CB 1.173 64.253 63.200 -0.201 0.000 0.824 58 S HN 0.617 nan 8.310 nan 0.000 0.497 59 G N 1.010 109.772 108.800 -0.063 0.000 2.259 59 G HA2 0.107 4.065 3.960 -0.002 0.000 0.217 59 G HA3 0.107 4.065 3.960 -0.002 0.000 0.217 59 G C 0.987 175.840 174.900 -0.077 0.000 1.001 59 G CA 0.057 45.146 45.100 -0.019 0.000 0.627 59 G HN 1.837 nan 8.290 nan 0.000 0.501 60 G N -0.370 108.234 108.800 -0.326 0.000 2.326 60 G HA2 -0.236 3.722 3.960 -0.002 0.000 0.286 60 G HA3 -0.236 3.722 3.960 -0.002 0.000 0.286 60 G C 0.538 174.925 174.900 -0.856 0.000 1.096 60 G CA 1.364 46.016 45.100 -0.747 0.000 1.003 60 G HN 1.004 nan 8.290 nan 0.000 0.503 61 H N -0.753 117.766 119.070 -0.919 0.000 2.306 61 H HA 0.147 4.702 4.556 -0.003 0.000 0.307 61 H C 1.912 177.056 175.328 -0.307 0.000 1.061 61 H CA 0.505 56.265 56.048 -0.480 0.000 1.359 61 H CB 0.099 29.712 29.762 -0.248 0.000 1.407 61 H HN 0.659 nan 8.280 nan 0.000 0.517 62 F N -0.114 119.931 119.950 0.160 0.000 2.973 62 F HA -0.267 4.259 4.527 -0.003 0.000 0.299 62 F C 0.124 175.996 175.800 0.120 0.000 0.737 62 F CA 0.310 58.382 58.000 0.120 0.000 1.151 62 F CB -1.341 37.744 39.000 0.142 0.000 1.440 62 F HN 0.275 nan 8.300 nan 0.000 0.367 63 N N -0.818 118.019 118.700 0.227 0.000 2.648 63 N HA 0.258 4.997 4.740 -0.002 0.000 0.272 63 N C -2.200 173.366 175.510 0.094 0.000 1.118 63 N CA -1.796 51.343 53.050 0.149 0.000 0.973 63 N CB 1.830 40.435 38.487 0.197 0.000 1.565 63 N HN -0.396 nan 8.380 nan 0.000 0.542 64 P HA -0.066 nan 4.420 nan 0.000 0.217 64 P C 0.852 178.182 177.300 0.050 0.000 1.148 64 P CA 1.389 64.526 63.100 0.061 0.000 0.828 64 P CB 0.355 32.045 31.700 -0.016 0.000 0.783 65 A N -1.035 121.792 122.820 0.013 0.000 2.014 65 A HA -0.081 4.237 4.320 -0.002 0.000 0.218 65 A C 2.240 179.847 177.584 0.038 0.000 1.163 65 A CA 1.245 53.307 52.037 0.042 0.000 0.652 65 A CB -1.433 17.587 19.000 0.032 0.000 0.808 65 A HN 0.028 nan 8.150 nan 0.000 0.449 66 V N -0.489 119.426 119.914 0.003 0.000 2.283 66 V HA -0.189 3.929 4.120 -0.002 0.000 0.243 66 V C 2.737 178.648 176.094 -0.305 0.000 1.039 66 V CA 2.424 64.630 62.300 -0.156 0.000 1.016 66 V CB -1.197 30.505 31.823 -0.202 0.000 0.650 66 V HN 0.566 nan 8.190 nan 0.000 0.449 67 T N 0.576 114.998 114.554 -0.220 0.000 2.635 67 T HA -0.198 4.151 4.350 -0.002 0.000 0.267 67 T C 1.810 176.485 174.700 -0.041 0.000 1.040 67 T CA 2.133 64.106 62.100 -0.212 0.000 1.156 67 T CB -0.327 68.587 68.868 0.075 0.000 0.863 67 T HN 0.332 nan 8.240 nan 0.000 0.430 68 I N 0.976 121.601 120.570 0.092 0.000 2.252 68 I HA -0.044 4.124 4.170 -0.002 0.000 0.245 68 I C 2.899 179.211 176.117 0.326 0.000 1.102 68 I CA 1.221 62.673 61.300 0.253 0.000 1.385 68 I CB -0.645 37.486 38.000 0.218 0.000 1.064 68 I HN 0.311 nan 8.210 nan 0.000 0.414 69 G N 0.876 109.776 108.800 0.167 0.000 2.432 69 G HA2 -0.189 3.770 3.960 -0.002 0.000 0.219 69 G HA3 -0.189 3.770 3.960 -0.002 0.000 0.219 69 G C 1.558 176.579 174.900 0.202 0.000 1.135 69 G CA 0.358 45.551 45.100 0.155 0.000 0.767 69 G HN 0.140 nan 8.290 nan 0.000 0.550 70 L N -0.628 120.624 121.223 0.048 0.000 2.141 70 L HA 0.102 4.440 4.340 -0.002 0.000 0.209 70 L C 2.275 179.278 176.870 0.222 0.000 1.094 70 L CA 0.714 55.543 54.840 -0.018 0.000 0.763 70 L CB -1.141 40.716 42.059 -0.337 0.000 0.908 70 L HN 0.585 nan 8.230 nan 0.000 0.437 71 W N 0.595 121.975 121.300 0.135 0.000 2.379 71 W HA -0.167 4.492 4.660 -0.002 0.000 0.307 71 W C 2.337 178.935 176.519 0.132 0.000 1.200 71 W CA 2.046 59.501 57.345 0.182 0.000 1.297 71 W CB -0.282 29.291 29.460 0.189 0.000 1.140 71 W HN 0.119 nan 8.180 nan 0.000 0.507 72 A N 0.585 123.279 122.820 -0.210 0.000 2.015 72 A HA 0.044 4.362 4.320 -0.002 0.000 0.219 72 A C 2.113 179.541 177.584 -0.259 0.000 1.163 72 A CA 1.520 53.254 52.037 -0.504 0.000 0.646 72 A CB -1.532 17.326 19.000 -0.237 0.000 0.806 72 A HN 0.451 nan 8.150 nan 0.000 0.448 73 G N -1.321 107.465 108.800 -0.024 0.000 2.848 73 G HA2 0.342 4.301 3.960 -0.002 0.000 0.208 73 G HA3 0.342 4.301 3.960 -0.002 0.000 0.208 73 G C 1.096 176.052 174.900 0.093 0.000 1.152 73 G CA 0.516 45.644 45.100 0.046 0.000 0.789 73 G HN 1.571 nan 8.290 nan 0.000 0.531 74 G N 0.161 108.951 108.800 -0.017 0.000 2.273 74 G HA2 -0.259 3.699 3.960 -0.002 0.000 0.280 74 G HA3 -0.259 3.699 3.960 -0.002 0.000 0.280 74 G C 1.011 175.960 174.900 0.081 0.000 1.047 74 G CA 0.326 45.421 45.100 -0.009 0.000 0.869 74 G HN 0.475 nan 8.290 nan 0.000 0.502 75 R N -1.682 118.902 120.500 0.139 0.000 2.487 75 R HA 0.332 4.671 4.340 -0.002 0.000 0.272 75 R C 0.007 176.445 176.300 0.230 0.000 0.928 75 R CA 0.038 56.222 56.100 0.139 0.000 1.077 75 R CB 0.795 31.132 30.300 0.062 0.000 1.265 75 R HN 0.497 nan 8.270 nan 0.000 0.537 76 F N 2.402 122.393 119.950 0.069 0.000 2.596 76 F HA 0.442 4.967 4.527 -0.003 0.000 0.311 76 F C -2.464 173.440 175.800 0.174 0.000 1.116 76 F CA -2.280 55.776 58.000 0.093 0.000 0.957 76 F CB 2.458 41.523 39.000 0.108 0.000 1.250 76 F HN -0.192 nan 8.300 nan 0.000 0.444 77 P HA 0.179 nan 4.420 nan 0.000 0.276 77 P C -0.082 177.165 177.300 -0.088 0.000 1.243 77 P CA 0.055 63.055 63.100 -0.166 0.000 0.768 77 P CB 1.477 32.986 31.700 -0.319 0.000 0.856 78 A N 4.048 126.935 122.820 0.112 0.000 2.042 78 A HA -0.254 4.065 4.320 -0.002 0.000 0.222 78 A C 2.294 179.789 177.584 -0.149 0.000 1.167 78 A CA 2.657 54.589 52.037 -0.177 0.000 0.649 78 A CB -1.477 17.418 19.000 -0.176 0.000 0.809 78 A HN 0.567 nan 8.150 nan 0.000 0.457 79 K N 0.291 120.626 120.400 -0.108 0.000 2.074 79 K HA -0.203 4.115 4.320 -0.002 0.000 0.209 79 K C 1.548 178.095 176.600 -0.088 0.000 1.048 79 K CA 1.931 58.162 56.287 -0.092 0.000 0.926 79 K CB -0.904 31.547 32.500 -0.083 0.000 0.713 79 K HN 0.837 nan 8.250 nan 0.000 0.444 80 E N 0.111 120.215 120.200 -0.160 0.000 2.479 80 E HA 0.109 4.458 4.350 -0.002 0.000 0.193 80 E C 1.756 178.396 176.600 0.067 0.000 1.049 80 E CA 0.222 56.566 56.400 -0.093 0.000 0.870 80 E CB 0.304 29.837 29.700 -0.279 0.000 0.944 80 E HN 0.235 nan 8.360 nan 0.000 0.492 81 V N 1.084 121.052 119.914 0.089 0.000 2.237 81 V HA -0.268 3.850 4.120 -0.002 0.000 0.245 81 V C 2.302 178.482 176.094 0.143 0.000 1.046 81 V CA 1.578 63.971 62.300 0.155 0.000 1.007 81 V CB -0.332 31.490 31.823 -0.002 0.000 0.638 81 V HN 0.176 nan 8.190 nan 0.000 0.445 82 V N 0.913 120.872 119.914 0.075 0.000 2.332 82 V HA -0.212 3.906 4.120 -0.002 0.000 0.248 82 V C 2.631 178.806 176.094 0.135 0.000 1.055 82 V CA 2.231 64.581 62.300 0.084 0.000 1.038 82 V CB -1.547 30.295 31.823 0.032 0.000 0.651 82 V HN 0.626 nan 8.190 nan 0.000 0.450 83 G N -1.920 106.975 108.800 0.158 0.000 2.422 83 G HA2 -0.256 3.702 3.960 -0.002 0.000 0.218 83 G HA3 -0.256 3.702 3.960 -0.002 0.000 0.218 83 G C 1.517 176.566 174.900 0.249 0.000 1.146 83 G CA 0.762 45.969 45.100 0.179 0.000 0.769 83 G HN 0.538 nan 8.290 nan 0.000 0.547 84 Y N 0.189 120.540 120.300 0.085 0.000 2.145 84 Y HA -0.147 4.401 4.550 -0.003 0.000 0.286 84 Y C 3.078 179.026 175.900 0.080 0.000 1.145 84 Y CA 0.738 58.878 58.100 0.067 0.000 1.148 84 Y CB 0.005 38.506 38.460 0.069 0.000 0.981 84 Y HN 0.058 nan 8.280 nan 0.000 0.507 85 V N 0.249 120.326 119.914 0.271 0.000 2.295 85 V HA -0.329 3.789 4.120 -0.002 0.000 0.246 85 V C 2.081 178.299 176.094 0.206 0.000 1.049 85 V CA 1.794 64.239 62.300 0.241 0.000 1.024 85 V CB -0.609 31.376 31.823 0.269 0.000 0.648 85 V HN 0.400 nan 8.190 nan 0.000 0.447 86 I N 0.498 121.161 120.570 0.156 0.000 2.208 86 I HA -0.273 3.895 4.170 -0.002 0.000 0.245 86 I C 2.665 178.826 176.117 0.074 0.000 1.097 86 I CA 1.559 62.925 61.300 0.109 0.000 1.363 86 I CB -0.537 37.506 38.000 0.073 0.000 1.051 86 I HN 0.312 nan 8.210 nan 0.000 0.413 87 A N 0.131 122.975 122.820 0.040 0.000 1.902 87 A HA -0.260 4.059 4.320 -0.002 0.000 0.217 87 A C 2.217 179.801 177.584 -0.000 0.000 1.181 87 A CA 1.579 53.595 52.037 -0.034 0.000 0.623 87 A CB -0.580 18.348 19.000 -0.120 0.000 0.818 87 A HN 0.440 nan 8.150 nan 0.000 0.443 88 Q N -0.596 119.237 119.800 0.056 0.000 2.050 88 Q HA -0.114 4.224 4.340 -0.002 0.000 0.202 88 Q C 2.144 178.223 176.000 0.132 0.000 0.980 88 Q CA 1.820 57.687 55.803 0.108 0.000 0.840 88 Q CB -0.393 28.427 28.738 0.138 0.000 0.898 88 Q HN 0.452 nan 8.270 nan 0.000 0.424 89 V N -0.015 119.996 119.914 0.163 0.000 2.295 89 V HA -0.239 3.879 4.120 -0.002 0.000 0.246 89 V C 2.171 178.353 176.094 0.148 0.000 1.049 89 V CA 1.451 63.866 62.300 0.192 0.000 1.024 89 V CB -0.444 31.535 31.823 0.261 0.000 0.648 89 V HN 0.208 nan 8.190 nan 0.000 0.447 90 V N 0.832 120.808 119.914 0.102 0.000 2.295 90 V HA -0.199 3.920 4.120 -0.002 0.000 0.246 90 V C 2.659 178.804 176.094 0.086 0.000 1.049 90 V CA 2.282 64.627 62.300 0.073 0.000 1.024 90 V CB -1.457 30.378 31.823 0.019 0.000 0.648 90 V HN 0.613 nan 8.190 nan 0.000 0.447 91 G N -0.101 108.737 108.800 0.062 0.000 2.440 91 G HA2 -0.182 3.776 3.960 -0.002 0.000 0.218 91 G HA3 -0.182 3.776 3.960 -0.002 0.000 0.218 91 G C 1.629 176.669 174.900 0.233 0.000 1.154 91 G CA 1.037 46.209 45.100 0.121 0.000 0.767 91 G HN 0.596 nan 8.290 nan 0.000 0.552 92 G N 1.121 110.025 108.800 0.175 0.000 2.459 92 G HA2 -0.214 3.745 3.960 -0.002 0.000 0.217 92 G HA3 -0.214 3.745 3.960 -0.002 0.000 0.217 92 G C 1.787 176.797 174.900 0.185 0.000 1.183 92 G CA 0.905 46.099 45.100 0.157 0.000 0.776 92 G HN 0.436 nan 8.290 nan 0.000 0.552 93 I N 0.472 121.170 120.570 0.213 0.000 2.163 93 I HA -0.200 3.969 4.170 -0.002 0.000 0.243 93 I C 2.823 179.118 176.117 0.297 0.000 1.085 93 I CA 0.725 62.189 61.300 0.273 0.000 1.347 93 I CB -0.293 37.840 38.000 0.221 0.000 1.044 93 I HN 0.042 nan 8.210 nan 0.000 0.408 94 V N 1.033 121.106 119.914 0.265 0.000 2.392 94 V HA -0.323 3.795 4.120 -0.002 0.000 0.249 94 V C 2.644 178.961 176.094 0.370 0.000 1.059 94 V CA 2.006 64.484 62.300 0.296 0.000 1.051 94 V CB -1.167 30.814 31.823 0.263 0.000 0.658 94 V HN 0.521 nan 8.190 nan 0.000 0.455 95 A N -0.091 122.908 122.820 0.298 0.000 1.897 95 A HA 0.024 4.343 4.320 -0.002 0.000 0.215 95 A C 2.417 180.048 177.584 0.078 0.000 1.181 95 A CA 1.754 53.773 52.037 -0.030 0.000 0.620 95 A CB -0.662 18.024 19.000 -0.523 0.000 0.821 95 A HN 0.551 nan 8.150 nan 0.000 0.443 96 A N -0.053 122.812 122.820 0.075 0.000 1.930 96 A HA 0.214 4.533 4.320 -0.002 0.000 0.217 96 A C 2.483 179.829 177.584 -0.396 0.000 1.175 96 A CA 1.891 53.943 52.037 0.025 0.000 0.627 96 A CB -0.966 18.203 19.000 0.282 0.000 0.815 96 A HN 0.971 nan 8.150 nan 0.000 0.443 97 A N 0.012 122.560 122.820 -0.452 0.000 1.865 97 A HA -0.099 4.220 4.320 -0.002 0.000 0.217 97 A C 2.172 179.695 177.584 -0.101 0.000 1.191 97 A CA 1.582 53.321 52.037 -0.496 0.000 0.623 97 A CB -0.695 18.362 19.000 0.094 0.000 0.826 97 A HN 0.466 nan 8.150 nan 0.000 0.444 98 L N -0.810 120.471 121.223 0.097 0.000 2.083 98 L HA -0.166 4.173 4.340 -0.002 0.000 0.209 98 L C 2.648 179.640 176.870 0.204 0.000 1.083 98 L CA 1.176 56.144 54.840 0.214 0.000 0.752 98 L CB -0.517 41.754 42.059 0.354 0.000 0.899 98 L HN 0.470 nan 8.230 nan 0.000 0.433 99 L N -1.080 120.222 121.223 0.132 0.000 2.046 99 L HA -0.300 4.038 4.340 -0.002 0.000 0.208 99 L C 2.660 179.535 176.870 0.009 0.000 1.077 99 L CA 1.631 56.419 54.840 -0.086 0.000 0.747 99 L CB -0.345 41.587 42.059 -0.212 0.000 0.896 99 L HN 0.232 nan 8.230 nan 0.000 0.432 100 Y N 0.073 120.344 120.300 -0.048 0.000 2.224 100 Y HA -0.308 4.241 4.550 -0.002 0.000 0.289 100 Y C 2.304 178.085 175.900 -0.198 0.000 1.146 100 Y CA 1.923 59.914 58.100 -0.182 0.000 1.182 100 Y CB -0.043 38.076 38.460 -0.569 0.000 0.983 100 Y HN 0.221 nan 8.280 nan 0.000 0.524 101 L N 0.037 121.253 121.223 -0.012 0.000 2.109 101 L HA -0.113 4.225 4.340 -0.002 0.000 0.207 101 L C 2.045 178.837 176.870 -0.131 0.000 1.086 101 L CA 1.621 56.438 54.840 -0.038 0.000 0.760 101 L CB -0.620 41.476 42.059 0.062 0.000 0.910 101 L HN 0.305 nan 8.230 nan 0.000 0.437 102 I N -0.195 120.303 120.570 -0.120 0.000 2.202 102 I HA -0.265 3.904 4.170 -0.002 0.000 0.242 102 I C 2.627 178.571 176.117 -0.288 0.000 1.091 102 I CA 1.198 62.412 61.300 -0.144 0.000 1.368 102 I CB -0.669 37.269 38.000 -0.105 0.000 1.058 102 I HN 0.351 nan 8.210 nan 0.000 0.410 103 A N 0.098 122.633 122.820 -0.475 0.000 1.940 103 A HA -0.195 4.123 4.320 -0.002 0.000 0.219 103 A C 2.384 179.355 177.584 -1.021 0.000 1.176 103 A CA 2.131 53.661 52.037 -0.844 0.000 0.631 103 A CB -0.728 17.543 19.000 -1.215 0.000 0.814 103 A HN 0.416 nan 8.150 nan 0.000 0.446 104 S N -0.354 114.843 115.700 -0.838 0.000 2.547 104 S HA 0.028 4.497 4.470 -0.002 0.000 0.235 104 S C 1.644 176.149 174.600 -0.159 0.000 0.980 104 S CA 0.640 58.609 58.200 -0.385 0.000 0.941 104 S CB -0.255 62.787 63.200 -0.264 0.000 0.763 104 S HN 0.754 nan 8.310 nan 0.000 0.532 105 G N 0.992 109.688 108.800 -0.172 0.000 3.026 105 G HA2 0.058 4.016 3.960 -0.002 0.000 0.208 105 G HA3 0.058 4.016 3.960 -0.002 0.000 0.208 105 G C 0.200 175.070 174.900 -0.050 0.000 1.169 105 G CA -0.166 44.886 45.100 -0.081 0.000 0.788 105 G HN 0.344 nan 8.290 nan 0.000 0.533 106 K N 0.961 121.332 120.400 -0.048 0.000 2.323 106 K HA 0.346 4.664 4.320 -0.002 0.000 0.259 106 K C -0.530 176.098 176.600 0.047 0.000 0.947 106 K CA -0.527 55.761 56.287 0.002 0.000 0.819 106 K CB 1.120 33.620 32.500 0.001 0.000 1.109 106 K HN -0.052 nan 8.250 nan 0.000 0.429 107 T N 2.330 116.907 114.554 0.037 0.000 2.831 107 T HA 0.140 4.489 4.350 -0.002 0.000 0.291 107 T C 1.056 175.789 174.700 0.055 0.000 0.981 107 T CA 1.485 63.610 62.100 0.042 0.000 1.174 107 T CB 0.423 69.305 68.868 0.023 0.000 0.929 107 T HN 0.932 nan 8.240 nan 0.000 0.532 108 G N 3.317 112.155 108.800 0.063 0.000 2.176 108 G HA2 -0.240 3.718 3.960 -0.002 0.000 0.232 108 G HA3 -0.240 3.718 3.960 -0.002 0.000 0.232 108 G C 0.132 175.079 174.900 0.079 0.000 0.986 108 G CA -0.252 44.879 45.100 0.052 0.000 0.643 108 G HN 0.773 nan 8.290 nan 0.000 0.522 109 F N 1.772 121.707 119.950 -0.025 0.000 2.629 109 F HA 0.444 4.969 4.527 -0.002 0.000 0.369 109 F C 0.240 176.025 175.800 -0.026 0.000 1.125 109 F CA 1.017 58.998 58.000 -0.032 0.000 1.330 109 F CB 0.718 39.670 39.000 -0.079 0.000 1.071 109 F HN 0.069 nan 8.300 nan 0.000 0.595 110 D N 4.509 124.290 120.400 -1.031 0.000 2.362 110 D HA 0.229 4.867 4.640 -0.002 0.000 0.232 110 D C 0.246 176.072 176.300 -0.789 0.000 1.329 110 D CA 0.183 53.744 54.000 -0.733 0.000 0.944 110 D CB 1.098 41.731 40.800 -0.278 0.000 1.471 110 D HN 0.658 nan 8.370 nan 0.000 0.533 111 A N 2.621 124.875 122.820 -0.943 0.000 1.933 111 A HA 0.050 4.368 4.320 -0.002 0.000 0.218 111 A C 2.123 179.646 177.584 -0.102 0.000 1.175 111 A CA 2.051 53.878 52.037 -0.351 0.000 0.628 111 A CB -0.295 18.618 19.000 -0.144 0.000 0.814 111 A HN 0.577 nan 8.150 nan 0.000 0.444 112 A N -0.234 122.517 122.820 -0.115 0.000 1.873 112 A HA 0.200 4.518 4.320 -0.002 0.000 0.215 112 A C 2.483 180.089 177.584 0.036 0.000 1.186 112 A CA 2.016 54.017 52.037 -0.059 0.000 0.616 112 A CB -0.975 17.992 19.000 -0.054 0.000 0.823 112 A HN 1.066 nan 8.150 nan 0.000 0.442 113 A N -0.060 122.765 122.820 0.008 0.000 2.014 113 A HA 0.016 4.335 4.320 -0.002 0.000 0.218 113 A C 2.369 180.015 177.584 0.104 0.000 1.163 113 A CA 2.009 54.083 52.037 0.063 0.000 0.652 113 A CB -0.623 18.384 19.000 0.011 0.000 0.808 113 A HN 0.953 nan 8.150 nan 0.000 0.449 114 S N -2.633 113.112 115.700 0.075 0.000 2.503 114 S HA 0.383 4.852 4.470 -0.002 0.000 0.217 114 S C 1.541 176.282 174.600 0.234 0.000 0.999 114 S CA 1.153 59.434 58.200 0.136 0.000 0.914 114 S CB 0.044 63.312 63.200 0.112 0.000 0.782 114 S HN 1.802 nan 8.310 nan 0.000 0.520 115 G N 0.857 109.816 108.800 0.265 0.000 2.241 115 G HA2 -0.313 3.645 3.960 -0.002 0.000 0.244 115 G HA3 -0.313 3.645 3.960 -0.002 0.000 0.244 115 G C 0.353 175.407 174.900 0.256 0.000 0.998 115 G CA -0.177 45.124 45.100 0.334 0.000 0.621 115 G HN 1.111 nan 8.290 nan 0.000 0.519 116 F N -0.250 119.761 119.950 0.102 0.000 3.004 116 F HA -0.061 4.464 4.527 -0.002 0.000 0.264 116 F C 1.616 177.474 175.800 0.095 0.000 0.979 116 F CA 1.824 59.903 58.000 0.133 0.000 0.896 116 F CB -1.012 38.088 39.000 0.166 0.000 0.813 116 F HN 2.199 nan 8.300 nan 0.000 0.804 117 A N 0.170 123.015 122.820 0.042 0.000 2.826 117 A HA -0.256 4.062 4.320 -0.002 0.000 0.274 117 A C 0.929 178.522 177.584 0.015 0.000 1.443 117 A CA 1.205 53.241 52.037 -0.002 0.000 0.833 117 A CB -1.993 16.944 19.000 -0.106 0.000 1.023 117 A HN 0.816 nan 8.150 nan 0.000 0.600 118 S N 1.088 116.828 115.700 0.068 0.000 2.580 118 S HA 0.374 4.843 4.470 -0.002 0.000 0.274 118 S C 0.555 175.187 174.600 0.053 0.000 1.329 118 S CA -0.571 57.630 58.200 0.002 0.000 1.036 118 S CB 0.355 63.440 63.200 -0.192 0.000 0.919 118 S HN 0.584 nan 8.310 nan 0.000 0.515 119 N N 1.411 120.002 118.700 -0.181 0.000 2.514 119 N HA 0.517 5.256 4.740 -0.002 0.000 0.277 119 N C 0.175 175.670 175.510 -0.025 0.000 1.126 119 N CA -0.052 52.741 53.050 -0.429 0.000 0.978 119 N CB 1.427 39.089 38.487 -1.376 0.000 1.106 119 N HN 0.742 nan 8.380 nan 0.000 0.461 120 G N 0.359 109.283 108.800 0.206 0.000 2.649 120 G HA2 0.581 4.540 3.960 -0.002 0.000 0.290 120 G HA3 0.581 4.540 3.960 -0.002 0.000 0.290 120 G C -1.929 173.135 174.900 0.273 0.000 1.426 120 G CA -0.645 44.659 45.100 0.340 0.000 0.794 120 G HN 0.510 nan 8.290 nan 0.000 0.483 121 Y N -2.179 118.153 120.300 0.054 0.000 2.638 121 Y HA 0.799 5.348 4.550 -0.003 0.000 0.339 121 Y C 1.111 176.942 175.900 -0.114 0.000 1.084 121 Y CA -0.562 57.481 58.100 -0.094 0.000 1.068 121 Y CB 1.049 39.295 38.460 -0.356 0.000 1.294 121 Y HN 1.972 nan 8.280 nan 0.000 0.480 122 G N 0.944 109.801 108.800 0.095 0.000 2.677 122 G HA2 -0.354 3.605 3.960 -0.002 0.000 0.321 122 G HA3 -0.354 3.605 3.960 -0.002 0.000 0.321 122 G C 0.865 175.651 174.900 -0.190 0.000 1.181 122 G CA 0.801 45.890 45.100 -0.018 0.000 0.965 122 G HN 0.799 nan 8.290 nan 0.000 0.548 123 E N 1.134 121.111 120.200 -0.372 0.000 2.358 123 E HA -0.023 4.325 4.350 -0.002 0.000 0.195 123 E C 1.314 177.391 176.600 -0.872 0.000 1.010 123 E CA 1.048 57.087 56.400 -0.602 0.000 0.856 123 E CB -0.037 29.213 29.700 -0.751 0.000 0.795 123 E HN 0.754 nan 8.360 nan 0.000 0.504 124 H N -0.284 118.502 119.070 -0.473 0.000 2.528 124 H HA 0.202 4.756 4.556 -0.002 0.000 0.282 124 H C 0.256 175.347 175.328 -0.395 0.000 1.097 124 H CA -0.119 55.487 56.048 -0.735 0.000 1.121 124 H CB 0.510 29.420 29.762 -1.421 0.000 1.590 124 H HN -0.101 nan 8.280 nan 0.000 0.553 125 S N 2.060 117.677 115.700 -0.139 0.000 2.513 125 S HA 0.160 4.628 4.470 -0.002 0.000 0.276 125 S C -1.390 173.212 174.600 0.004 0.000 1.254 125 S CA -1.301 56.901 58.200 0.003 0.000 1.053 125 S CB 1.538 64.796 63.200 0.098 0.000 0.958 125 S HN -0.049 nan 8.310 nan 0.000 0.491 126 P HA -0.057 nan 4.420 nan 0.000 0.216 126 P C 1.308 178.678 177.300 0.116 0.000 1.157 126 P CA 1.512 64.663 63.100 0.086 0.000 0.880 126 P CB -0.135 31.618 31.700 0.088 0.000 0.791 127 G N -2.362 106.551 108.800 0.190 0.000 2.880 127 G HA2 0.262 4.220 3.960 -0.002 0.000 0.209 127 G HA3 0.262 4.220 3.960 -0.002 0.000 0.209 127 G C 0.912 175.777 174.900 -0.059 0.000 1.157 127 G CA 0.435 45.635 45.100 0.167 0.000 0.779 127 G HN 0.487 nan 8.290 nan 0.000 0.539 128 G N -1.115 107.668 108.800 -0.029 0.000 2.171 128 G HA2 -0.266 3.692 3.960 -0.002 0.000 0.238 128 G HA3 -0.266 3.692 3.960 -0.002 0.000 0.238 128 G C -0.101 174.697 174.900 -0.171 0.000 1.039 128 G CA -0.260 44.765 45.100 -0.124 0.000 0.759 128 G HN 0.397 nan 8.290 nan 0.000 0.501 129 Y N 1.530 121.815 120.300 -0.026 0.000 2.304 129 Y HA 0.497 5.045 4.550 -0.003 0.000 0.328 129 Y C 1.456 177.352 175.900 -0.006 0.000 1.123 129 Y CA 0.173 58.266 58.100 -0.011 0.000 1.218 129 Y CB 1.202 39.661 38.460 -0.001 0.000 1.207 129 Y HN 0.471 nan 8.280 nan 0.000 0.495 130 S N 3.353 119.134 115.700 0.135 0.000 2.572 130 S HA -0.094 4.375 4.470 -0.002 0.000 0.267 130 S C 1.337 175.974 174.600 0.063 0.000 1.361 130 S CA -0.493 57.756 58.200 0.082 0.000 1.009 130 S CB 0.498 63.732 63.200 0.057 0.000 0.888 130 S HN 0.994 nan 8.310 nan 0.000 0.553 131 M N 0.891 120.489 119.600 -0.002 0.000 2.108 131 M HA -0.099 4.380 4.480 -0.002 0.000 0.261 131 M C 1.868 178.081 176.300 -0.144 0.000 1.066 131 M CA 1.684 56.833 55.300 -0.253 0.000 1.107 131 M CB -0.482 31.928 32.600 -0.318 0.000 1.356 131 M HN 0.831 nan 8.290 nan 0.000 0.406 132 L N -0.238 120.970 121.223 -0.026 0.000 2.017 132 L HA -0.170 4.169 4.340 -0.002 0.000 0.208 132 L C 2.281 179.170 176.870 0.031 0.000 1.073 132 L CA 2.013 56.864 54.840 0.019 0.000 0.745 132 L CB -0.798 41.277 42.059 0.026 0.000 0.894 132 L HN 0.238 nan 8.230 nan 0.000 0.432 133 S N -0.279 115.451 115.700 0.049 0.000 2.374 133 S HA -0.264 4.205 4.470 -0.002 0.000 0.227 133 S C 2.060 176.665 174.600 0.008 0.000 1.037 133 S CA 1.383 59.613 58.200 0.051 0.000 1.024 133 S CB -0.673 62.621 63.200 0.156 0.000 0.861 133 S HN 0.706 nan 8.310 nan 0.000 0.456 134 A N 0.969 123.802 122.820 0.023 0.000 1.898 134 A HA -0.009 4.309 4.320 -0.002 0.000 0.216 134 A C 2.145 179.831 177.584 0.170 0.000 1.181 134 A CA 1.471 53.544 52.037 0.060 0.000 0.620 134 A CB -0.663 18.322 19.000 -0.024 0.000 0.819 134 A HN 0.463 nan 8.150 nan 0.000 0.442 135 L N -0.013 121.343 121.223 0.221 0.000 1.994 135 L HA -0.111 4.227 4.340 -0.002 0.000 0.208 135 L C 2.294 179.156 176.870 -0.013 0.000 1.071 135 L CA 2.144 57.044 54.840 0.100 0.000 0.745 135 L CB -0.589 41.505 42.059 0.059 0.000 0.892 135 L HN 0.125 nan 8.230 nan 0.000 0.431 136 V N -0.884 119.030 119.914 0.000 0.000 2.287 136 V HA -0.289 3.830 4.120 -0.002 0.000 0.248 136 V C 2.572 178.646 176.094 -0.033 0.000 1.053 136 V CA 1.785 64.074 62.300 -0.019 0.000 1.027 136 V CB -0.713 31.105 31.823 -0.009 0.000 0.646 136 V HN 0.447 nan 8.190 nan 0.000 0.447 137 V N -0.294 119.596 119.914 -0.039 0.000 2.295 137 V HA -0.198 3.921 4.120 -0.002 0.000 0.246 137 V C 2.621 178.678 176.094 -0.062 0.000 1.049 137 V CA 2.078 64.340 62.300 -0.064 0.000 1.024 137 V CB -0.337 31.422 31.823 -0.108 0.000 0.648 137 V HN 0.591 nan 8.190 nan 0.000 0.447 138 E N -0.607 119.567 120.200 -0.043 0.000 2.152 138 E HA -0.155 4.194 4.350 -0.002 0.000 0.192 138 E C 2.034 178.590 176.600 -0.074 0.000 0.983 138 E CA 0.918 57.286 56.400 -0.054 0.000 0.818 138 E CB -0.169 29.522 29.700 -0.016 0.000 0.758 138 E HN 0.433 nan 8.360 nan 0.000 0.467 139 L N 0.505 121.680 121.223 -0.079 0.000 2.027 139 L HA -0.123 4.215 4.340 -0.002 0.000 0.206 139 L C 2.358 179.206 176.870 -0.035 0.000 1.074 139 L CA 1.180 55.980 54.840 -0.067 0.000 0.745 139 L CB -0.563 41.453 42.059 -0.071 0.000 0.898 139 L HN -0.102 nan 8.230 nan 0.000 0.433 140 V N -0.575 119.320 119.914 -0.032 0.000 2.358 140 V HA -0.283 3.835 4.120 -0.002 0.000 0.246 140 V C 2.463 178.552 176.094 -0.009 0.000 1.047 140 V CA 1.762 64.052 62.300 -0.017 0.000 1.035 140 V CB -0.432 31.379 31.823 -0.020 0.000 0.658 140 V HN 0.369 nan 8.190 nan 0.000 0.452 141 L N -0.365 120.840 121.223 -0.031 0.000 2.093 141 L HA -0.115 4.224 4.340 -0.002 0.000 0.208 141 L C 2.607 179.479 176.870 0.003 0.000 1.085 141 L CA 1.493 56.312 54.840 -0.035 0.000 0.755 141 L CB -0.626 41.372 42.059 -0.102 0.000 0.904 141 L HN 0.321 nan 8.230 nan 0.000 0.435 142 S N 0.260 115.958 115.700 -0.004 0.000 2.368 142 S HA -0.156 4.313 4.470 -0.002 0.000 0.225 142 S C 2.222 176.886 174.600 0.107 0.000 1.030 142 S CA 1.195 59.430 58.200 0.059 0.000 0.999 142 S CB -0.304 62.906 63.200 0.017 0.000 0.844 142 S HN 0.489 nan 8.310 nan 0.000 0.459 143 A N 1.748 124.603 122.820 0.058 0.000 1.877 143 A HA 0.081 4.399 4.320 -0.002 0.000 0.216 143 A C 2.370 180.001 177.584 0.077 0.000 1.186 143 A CA 1.736 53.807 52.037 0.055 0.000 0.620 143 A CB -1.531 17.484 19.000 0.025 0.000 0.822 143 A HN 0.512 nan 8.150 nan 0.000 0.443 144 G N -1.197 107.652 108.800 0.082 0.000 2.446 144 G HA2 -0.253 3.706 3.960 -0.002 0.000 0.217 144 G HA3 -0.253 3.706 3.960 -0.002 0.000 0.217 144 G C 1.447 176.439 174.900 0.153 0.000 1.168 144 G CA 1.211 46.368 45.100 0.096 0.000 0.771 144 G HN 0.418 nan 8.290 nan 0.000 0.551 145 F N 1.059 121.006 119.950 -0.005 0.000 2.095 145 F HA -0.023 4.502 4.527 -0.003 0.000 0.298 145 F C 2.435 178.232 175.800 -0.004 0.000 1.104 145 F CA 1.115 59.110 58.000 -0.007 0.000 1.232 145 F CB -0.492 38.498 39.000 -0.017 0.000 0.987 145 F HN 0.064 nan 8.300 nan 0.000 0.475 146 L N -0.635 120.618 121.223 0.050 0.000 2.141 146 L HA -0.180 4.159 4.340 -0.002 0.000 0.209 146 L C 2.456 179.343 176.870 0.028 0.000 1.094 146 L CA 1.000 55.824 54.840 -0.028 0.000 0.763 146 L CB -0.598 41.503 42.059 0.070 0.000 0.908 146 L HN 0.227 nan 8.230 nan 0.000 0.437 147 L N -1.453 119.790 121.223 0.034 0.000 2.093 147 L HA -0.181 4.157 4.340 -0.002 0.000 0.208 147 L C 2.329 179.175 176.870 -0.040 0.000 1.085 147 L CA 0.827 55.692 54.840 0.042 0.000 0.755 147 L CB -0.006 42.113 42.059 0.099 0.000 0.904 147 L HN -0.004 nan 8.230 nan 0.000 0.435 148 V N 0.188 120.074 119.914 -0.046 0.000 2.343 148 V HA -0.319 3.799 4.120 -0.002 0.000 0.247 148 V C 2.331 178.311 176.094 -0.189 0.000 1.051 148 V CA 2.055 64.309 62.300 -0.077 0.000 1.036 148 V CB -0.349 31.463 31.823 -0.018 0.000 0.654 148 V HN 0.367 nan 8.190 nan 0.000 0.451 149 I N -0.911 119.475 120.570 -0.307 0.000 2.142 149 I HA -0.270 3.899 4.170 -0.002 0.000 0.240 149 I C 2.588 178.475 176.117 -0.384 0.000 1.078 149 I CA 1.691 62.751 61.300 -0.399 0.000 1.343 149 I CB -0.653 37.000 38.000 -0.577 0.000 1.046 149 I HN 0.395 nan 8.210 nan 0.000 0.405 150 H N 0.421 119.221 119.070 -0.450 0.000 2.319 150 H HA -0.126 4.428 4.556 -0.003 0.000 0.299 150 H C 2.311 177.114 175.328 -0.875 0.000 1.092 150 H CA 1.921 57.577 56.048 -0.653 0.000 1.302 150 H CB -0.441 28.839 29.762 -0.805 0.000 1.373 150 H HN 0.396 nan 8.280 nan 0.000 0.497 151 G N 0.257 108.606 108.800 -0.752 0.000 2.404 151 G HA2 -0.175 3.783 3.960 -0.002 0.000 0.215 151 G HA3 -0.175 3.783 3.960 -0.002 0.000 0.215 151 G C 1.941 176.779 174.900 -0.104 0.000 1.174 151 G CA 0.973 45.853 45.100 -0.366 0.000 0.780 151 G HN 0.477 nan 8.290 nan 0.000 0.537 152 A N 0.480 123.235 122.820 -0.108 0.000 2.070 152 A HA 0.065 4.383 4.320 -0.002 0.000 0.220 152 A C 2.332 179.894 177.584 -0.038 0.000 1.159 152 A CA 2.317 54.329 52.037 -0.041 0.000 0.656 152 A CB -0.571 18.402 19.000 -0.044 0.000 0.800 152 A HN 0.534 nan 8.150 nan 0.000 0.453 153 T N -2.730 111.764 114.554 -0.100 0.000 3.134 153 T HA 0.145 4.494 4.350 -0.002 0.000 0.260 153 T C 0.248 174.914 174.700 -0.058 0.000 1.027 153 T CA -0.051 61.999 62.100 -0.084 0.000 0.913 153 T CB -0.168 68.616 68.868 -0.139 0.000 1.046 153 T HN 0.322 nan 8.240 nan 0.000 0.553 154 D N 2.058 122.444 120.400 -0.024 0.000 2.399 154 D HA 0.029 4.668 4.640 -0.002 0.000 0.241 154 D C 1.207 177.518 176.300 0.017 0.000 1.133 154 D CA -0.117 53.919 54.000 0.060 0.000 0.890 154 D CB 1.153 42.077 40.800 0.207 0.000 1.201 154 D HN 0.127 nan 8.370 nan 0.000 0.432 155 K N 2.750 123.108 120.400 -0.069 0.000 2.173 155 K HA -0.199 4.120 4.320 -0.002 0.000 0.207 155 K C 1.392 177.761 176.600 -0.385 0.000 1.046 155 K CA 1.326 57.435 56.287 -0.296 0.000 0.929 155 K CB -0.108 32.085 32.500 -0.512 0.000 0.720 155 K HN 0.476 nan 8.250 nan 0.000 0.453 156 F N 0.379 120.371 119.950 0.069 0.000 2.746 156 F HA 0.262 4.787 4.527 -0.002 0.000 0.297 156 F C 1.081 176.918 175.800 0.061 0.000 1.113 156 F CA -0.306 57.731 58.000 0.061 0.000 1.367 156 F CB 0.147 39.181 39.000 0.057 0.000 1.111 156 F HN -0.068 nan 8.300 nan 0.000 0.590 157 A N 1.884 124.818 122.820 0.190 0.000 2.425 157 A HA 0.308 4.627 4.320 -0.002 0.000 0.242 157 A C -1.973 175.686 177.584 0.125 0.000 1.077 157 A CA -1.134 50.984 52.037 0.135 0.000 0.781 157 A CB -0.666 18.395 19.000 0.101 0.000 1.020 157 A HN -0.035 nan 8.150 nan 0.000 0.494 158 P HA 0.286 nan 4.420 nan 0.000 0.267 158 P C -0.332 177.161 177.300 0.321 0.000 1.205 158 P CA 0.227 63.443 63.100 0.193 0.000 0.765 158 P CB 0.594 32.339 31.700 0.075 0.000 0.828 159 A N 2.748 125.725 122.820 0.262 0.000 2.450 159 A HA 0.506 4.825 4.320 -0.002 0.000 0.255 159 A C 1.426 179.091 177.584 0.134 0.000 1.096 159 A CA 0.529 52.669 52.037 0.172 0.000 0.778 159 A CB -0.760 18.297 19.000 0.094 0.000 1.031 159 A HN 0.873 nan 8.150 nan 0.000 0.494 160 G N 0.729 109.574 108.800 0.076 0.000 2.213 160 G HA2 -0.252 3.707 3.960 -0.002 0.000 0.236 160 G HA3 -0.252 3.707 3.960 -0.002 0.000 0.236 160 G C 0.442 175.326 174.900 -0.026 0.000 0.991 160 G CA 0.616 45.708 45.100 -0.013 0.000 0.629 160 G HN 0.676 nan 8.290 nan 0.000 0.517 161 F N 1.389 121.403 119.950 0.106 0.000 2.754 161 F HA 0.505 5.031 4.527 -0.002 0.000 0.297 161 F C 2.685 178.491 175.800 0.009 0.000 1.122 161 F CA 1.184 59.245 58.000 0.101 0.000 1.400 161 F CB -0.023 39.026 39.000 0.082 0.000 1.117 161 F HN 0.295 nan 8.300 nan 0.000 0.587 162 A N 1.216 124.101 122.820 0.109 0.000 1.892 162 A HA -0.165 4.153 4.320 -0.002 0.000 0.218 162 A C -0.193 177.328 177.584 -0.106 0.000 1.188 162 A CA 1.740 53.776 52.037 -0.002 0.000 0.631 162 A CB -1.944 17.033 19.000 -0.039 0.000 0.822 162 A HN 0.195 nan 8.150 nan 0.000 0.447 163 P HA -0.137 nan 4.420 nan 0.000 0.218 163 P C 1.296 178.437 177.300 -0.266 0.000 1.148 163 P CA 0.963 63.774 63.100 -0.481 0.000 0.822 163 P CB -0.125 30.773 31.700 -1.335 0.000 0.784 164 I N -0.517 119.986 120.570 -0.112 0.000 2.133 164 I HA -0.238 3.931 4.170 -0.002 0.000 0.238 164 I C 2.424 178.600 176.117 0.099 0.000 1.074 164 I CA 1.505 62.870 61.300 0.108 0.000 1.342 164 I CB -0.997 37.162 38.000 0.265 0.000 1.053 164 I HN -0.097 nan 8.210 nan 0.000 0.404 165 A N 1.002 123.877 122.820 0.090 0.000 1.892 165 A HA -0.218 4.100 4.320 -0.002 0.000 0.218 165 A C 2.289 179.916 177.584 0.072 0.000 1.188 165 A CA 1.881 53.961 52.037 0.072 0.000 0.631 165 A CB -0.945 18.084 19.000 0.049 0.000 0.822 165 A HN 0.409 nan 8.150 nan 0.000 0.447 166 I N -0.732 119.863 120.570 0.041 0.000 2.233 166 I HA -0.111 4.057 4.170 -0.002 0.000 0.243 166 I C 2.752 179.000 176.117 0.219 0.000 1.093 166 I CA 1.014 62.355 61.300 0.068 0.000 1.380 166 I CB -0.662 37.308 38.000 -0.050 0.000 1.067 166 I HN 0.378 nan 8.210 nan 0.000 0.413 167 G N 1.221 110.114 108.800 0.156 0.000 2.446 167 G HA2 -0.209 3.749 3.960 -0.002 0.000 0.217 167 G HA3 -0.209 3.749 3.960 -0.002 0.000 0.217 167 G C 1.693 176.690 174.900 0.162 0.000 1.168 167 G CA 0.685 45.889 45.100 0.173 0.000 0.771 167 G HN 0.263 nan 8.290 nan 0.000 0.551 168 L N 0.667 121.973 121.223 0.139 0.000 2.083 168 L HA -0.045 4.294 4.340 -0.002 0.000 0.209 168 L C 3.418 180.366 176.870 0.131 0.000 1.083 168 L CA 0.888 55.801 54.840 0.122 0.000 0.752 168 L CB -0.532 41.592 42.059 0.107 0.000 0.899 168 L HN 0.313 nan 8.230 nan 0.000 0.433 169 A N 0.156 123.078 122.820 0.170 0.000 1.940 169 A HA -0.236 4.083 4.320 -0.002 0.000 0.219 169 A C 2.219 179.902 177.584 0.165 0.000 1.176 169 A CA 1.742 53.901 52.037 0.202 0.000 0.631 169 A CB -0.586 18.600 19.000 0.309 0.000 0.814 169 A HN 0.336 nan 8.150 nan 0.000 0.446 170 L N -0.796 120.531 121.223 0.174 0.000 2.179 170 L HA -0.019 4.320 4.340 -0.002 0.000 0.208 170 L C 2.425 179.364 176.870 0.114 0.000 1.096 170 L CA 2.396 57.254 54.840 0.029 0.000 0.779 170 L CB -0.887 41.194 42.059 0.037 0.000 0.922 170 L HN 0.341 nan 8.230 nan 0.000 0.443 171 T N -0.205 114.412 114.554 0.106 0.000 2.674 171 T HA -0.186 4.162 4.350 -0.002 0.000 0.265 171 T C 1.784 176.541 174.700 0.094 0.000 1.039 171 T CA 1.699 63.855 62.100 0.094 0.000 1.150 171 T CB -0.412 68.502 68.868 0.076 0.000 0.864 171 T HN 0.300 nan 8.240 nan 0.000 0.427 172 L N 1.423 122.690 121.223 0.075 0.000 1.976 172 L HA -0.142 4.197 4.340 -0.002 0.000 0.223 172 L C 2.213 179.092 176.870 0.015 0.000 1.081 172 L CA 1.776 56.646 54.840 0.050 0.000 0.784 172 L CB -0.964 41.127 42.059 0.054 0.000 0.896 172 L HN 0.314 nan 8.230 nan 0.000 0.438 173 I N -1.092 119.468 120.570 -0.016 0.000 2.185 173 I HA -0.398 3.770 4.170 -0.002 0.000 0.246 173 I C 2.370 178.367 176.117 -0.199 0.000 1.088 173 I CA 1.763 62.990 61.300 -0.122 0.000 1.347 173 I CB -0.462 37.407 38.000 -0.219 0.000 1.041 173 I HN 0.446 nan 8.210 nan 0.000 0.415 174 H N -0.025 118.945 119.070 -0.167 0.000 2.428 174 H HA -0.034 4.521 4.556 -0.002 0.000 0.296 174 H C 2.144 177.402 175.328 -0.117 0.000 1.062 174 H CA 1.144 57.081 56.048 -0.185 0.000 1.350 174 H CB -0.053 29.608 29.762 -0.169 0.000 1.403 174 H HN 0.222 nan 8.280 nan 0.000 0.533 175 L N -0.335 120.919 121.223 0.052 0.000 2.131 175 L HA -0.135 4.203 4.340 -0.002 0.000 0.210 175 L C 1.735 178.609 176.870 0.005 0.000 1.092 175 L CA 0.960 55.829 54.840 0.049 0.000 0.759 175 L CB -0.215 41.879 42.059 0.058 0.000 0.903 175 L HN 0.302 nan 8.230 nan 0.000 0.435 176 I N -1.091 119.453 120.570 -0.043 0.000 2.339 176 I HA -0.168 4.001 4.170 -0.002 0.000 0.245 176 I C 2.301 178.342 176.117 -0.126 0.000 1.096 176 I CA 1.439 62.699 61.300 -0.068 0.000 1.408 176 I CB -0.138 37.817 38.000 -0.075 0.000 1.092 176 I HN 0.230 nan 8.210 nan 0.000 0.423 177 S N -0.361 115.222 115.700 -0.195 0.000 2.559 177 S HA 0.264 4.732 4.470 -0.002 0.000 0.226 177 S C 1.712 176.131 174.600 -0.303 0.000 1.000 177 S CA -0.365 57.685 58.200 -0.250 0.000 0.948 177 S CB -0.343 62.703 63.200 -0.256 0.000 0.870 177 S HN 0.278 nan 8.310 nan 0.000 0.497 178 I N 2.490 122.848 120.570 -0.353 0.000 2.145 178 I HA -0.109 4.060 4.170 -0.002 0.000 0.244 178 I C -0.920 174.932 176.117 -0.442 0.000 1.075 178 I CA 1.339 62.340 61.300 -0.498 0.000 1.332 178 I CB -1.272 36.251 38.000 -0.796 0.000 1.033 178 I HN 0.255 nan 8.210 nan 0.000 0.410 179 P HA -0.114 nan 4.420 nan 0.000 0.221 179 P C 1.646 178.938 177.300 -0.014 0.000 1.145 179 P CA 1.119 64.192 63.100 -0.046 0.000 0.795 179 P CB 0.046 31.818 31.700 0.121 0.000 0.775 180 V N -1.076 118.708 119.914 -0.217 0.000 2.374 180 V HA -0.051 4.068 4.120 -0.002 0.000 0.241 180 V C 1.896 177.960 176.094 -0.051 0.000 1.034 180 V CA 2.339 64.467 62.300 -0.286 0.000 1.037 180 V CB -1.439 30.076 31.823 -0.513 0.000 0.682 180 V HN 0.208 nan 8.190 nan 0.000 0.463 181 T N -4.543 109.971 114.554 -0.066 0.000 3.170 181 T HA 0.251 4.600 4.350 -0.002 0.000 0.288 181 T C 0.657 175.309 174.700 -0.079 0.000 0.992 181 T CA 0.208 62.337 62.100 0.048 0.000 0.909 181 T CB -0.045 68.947 68.868 0.207 0.000 1.133 181 T HN 0.237 nan 8.240 nan 0.000 0.530 182 N N 0.254 118.857 118.700 -0.162 0.000 2.778 182 N HA -0.200 4.539 4.740 -0.002 0.000 0.249 182 N C 0.128 175.442 175.510 -0.327 0.000 1.069 182 N CA 0.865 53.775 53.050 -0.234 0.000 0.831 182 N CB -2.199 36.208 38.487 -0.133 0.000 1.142 182 N HN 0.949 nan 8.380 nan 0.000 0.573 183 C N -0.741 118.341 119.300 -0.363 0.000 1.753 183 C HA -0.150 4.308 4.460 -0.002 0.000 0.230 183 C C 1.758 176.433 174.990 -0.525 0.000 0.818 183 C CA 0.789 59.486 59.018 -0.534 0.000 3.187 183 C CB -1.579 25.587 27.740 -0.957 0.000 1.812 183 C HN 0.674 nan 8.230 nan 0.000 0.261 184 S N 3.229 118.715 115.700 -0.356 0.000 2.346 184 S HA 0.106 4.575 4.470 -0.002 0.000 0.204 184 S C 1.961 176.391 174.600 -0.283 0.000 1.008 184 S CA 2.155 60.172 58.200 -0.305 0.000 0.925 184 S CB -0.309 62.800 63.200 -0.151 0.000 0.903 184 S HN 2.507 nan 8.310 nan 0.000 0.537 185 V N 0.374 120.169 119.914 -0.199 0.000 2.055 185 V HA -0.204 3.915 4.120 -0.002 0.000 0.094 185 V C -0.361 175.645 176.094 -0.147 0.000 0.455 185 V CA 1.807 63.993 62.300 -0.190 0.000 1.372 185 V CB -2.750 28.881 31.823 -0.321 0.000 1.621 185 V HN 0.677 nan 8.190 nan 0.000 0.901 186 N N -0.267 118.342 118.700 -0.152 0.000 2.629 186 N HA 0.453 5.191 4.740 -0.002 0.000 0.277 186 N C -1.841 173.524 175.510 -0.242 0.000 1.188 186 N CA -1.281 51.682 53.050 -0.144 0.000 0.835 186 N CB 2.225 40.667 38.487 -0.075 0.000 1.420 186 N HN 0.093 nan 8.380 nan 0.000 0.542 187 P HA -0.026 nan 4.420 nan 0.000 0.217 187 P C 0.984 177.899 177.300 -0.642 0.000 1.150 187 P CA 1.180 63.722 63.100 -0.929 0.000 0.832 187 P CB 0.387 30.974 31.700 -1.856 0.000 0.787 188 A N -0.107 122.499 122.820 -0.355 0.000 1.930 188 A HA -0.185 4.134 4.320 -0.002 0.000 0.217 188 A C 2.413 180.017 177.584 0.033 0.000 1.175 188 A CA 1.226 53.241 52.037 -0.038 0.000 0.627 188 A CB -1.013 18.016 19.000 0.048 0.000 0.815 188 A HN -0.014 nan 8.150 nan 0.000 0.443 189 R N 0.030 120.528 120.500 -0.005 0.000 2.090 189 R HA -0.042 4.297 4.340 -0.002 0.000 0.228 189 R C 2.111 178.417 176.300 0.010 0.000 1.110 189 R CA 1.695 57.817 56.100 0.037 0.000 0.973 189 R CB -0.487 29.850 30.300 0.062 0.000 0.869 189 R HN 0.466 nan 8.270 nan 0.000 0.440 190 S N 0.114 115.777 115.700 -0.062 0.000 2.356 190 S HA -0.101 4.367 4.470 -0.002 0.000 0.223 190 S C 1.856 176.493 174.600 0.062 0.000 1.032 190 S CA 1.965 60.125 58.200 -0.067 0.000 1.005 190 S CB -0.286 62.841 63.200 -0.121 0.000 0.867 190 S HN 0.471 nan 8.310 nan 0.000 0.449 191 T N 2.485 117.127 114.554 0.147 0.000 2.708 191 T HA -0.077 4.271 4.350 -0.002 0.000 0.266 191 T C 2.136 176.953 174.700 0.194 0.000 1.037 191 T CA 1.277 63.530 62.100 0.255 0.000 1.146 191 T CB -0.581 68.537 68.868 0.417 0.000 0.865 191 T HN 0.458 nan 8.240 nan 0.000 0.435 192 A N 1.531 124.466 122.820 0.191 0.000 1.883 192 A HA -0.085 4.234 4.320 -0.002 0.000 0.217 192 A C 2.669 180.452 177.584 0.331 0.000 1.186 192 A CA 2.059 54.240 52.037 0.241 0.000 0.624 192 A CB -1.011 18.107 19.000 0.197 0.000 0.822 192 A HN 0.516 nan 8.150 nan 0.000 0.444 193 V N -2.986 117.082 119.914 0.257 0.000 2.788 193 V HA 0.183 4.302 4.120 -0.002 0.000 0.251 193 V C 2.471 178.743 176.094 0.296 0.000 1.068 193 V CA 1.323 63.846 62.300 0.370 0.000 1.090 193 V CB -1.210 30.725 31.823 0.187 0.000 0.710 193 V HN 0.489 nan 8.190 nan 0.000 0.467 194 A N 1.131 124.020 122.820 0.115 0.000 1.902 194 A HA -0.074 4.244 4.320 -0.002 0.000 0.217 194 A C 2.187 179.732 177.584 -0.065 0.000 1.181 194 A CA 2.142 54.166 52.037 -0.022 0.000 0.623 194 A CB -0.702 18.303 19.000 0.008 0.000 0.818 194 A HN 0.551 nan 8.150 nan 0.000 0.443 195 I N -1.732 118.810 120.570 -0.046 0.000 2.194 195 I HA -0.298 3.871 4.170 -0.002 0.000 0.246 195 I C 2.143 177.983 176.117 -0.462 0.000 1.093 195 I CA 1.644 62.791 61.300 -0.255 0.000 1.355 195 I CB -0.339 37.472 38.000 -0.315 0.000 1.046 195 I HN 0.350 nan 8.210 nan 0.000 0.413 196 F N -0.324 119.534 119.950 -0.154 0.000 2.416 196 F HA -0.083 4.443 4.527 -0.001 0.000 0.296 196 F C 2.598 178.198 175.800 -0.334 0.000 1.099 196 F CA 0.651 58.429 58.000 -0.370 0.000 1.427 196 F CB -0.426 38.233 39.000 -0.568 0.000 1.079 196 F HN 0.058 nan 8.300 nan 0.000 0.536 197 Q N 0.747 120.509 119.800 -0.063 0.000 2.079 197 Q HA -0.065 4.273 4.340 -0.002 0.000 0.200 197 Q C 2.121 177.977 176.000 -0.241 0.000 0.974 197 Q CA 1.663 57.369 55.803 -0.162 0.000 0.840 197 Q CB -0.410 28.150 28.738 -0.297 0.000 0.898 197 Q HN 0.513 nan 8.270 nan 0.000 0.430 198 G N -1.405 107.246 108.800 -0.249 0.000 2.253 198 G HA2 -0.287 3.672 3.960 -0.002 0.000 0.251 198 G HA3 -0.287 3.672 3.960 -0.002 0.000 0.251 198 G C 0.586 175.373 174.900 -0.187 0.000 0.998 198 G CA 0.915 45.887 45.100 -0.213 0.000 0.621 198 G HN 0.758 nan 8.290 nan 0.000 0.524 199 G N -0.480 108.165 108.800 -0.258 0.000 3.069 199 G HA2 0.443 4.401 3.960 -0.002 0.000 0.205 199 G HA3 0.443 4.401 3.960 -0.002 0.000 0.205 199 G C 1.371 176.158 174.900 -0.187 0.000 1.771 199 G CA 0.647 45.638 45.100 -0.182 0.000 0.739 199 G HN 0.724 nan 8.290 nan 0.000 0.784 200 W N 1.264 122.477 121.300 -0.145 0.000 2.331 200 W HA 0.010 4.668 4.660 -0.003 0.000 0.291 200 W C 1.922 178.331 176.519 -0.184 0.000 1.214 200 W CA 1.446 58.638 57.345 -0.255 0.000 1.228 200 W CB -1.069 27.956 29.460 -0.724 0.000 1.135 200 W HN 0.330 nan 8.180 nan 0.000 0.537 201 A N 1.596 124.024 122.820 -0.652 0.000 1.902 201 A HA -0.126 4.193 4.320 -0.002 0.000 0.217 201 A C 2.116 179.655 177.584 -0.075 0.000 1.181 201 A CA 1.770 53.512 52.037 -0.491 0.000 0.623 201 A CB -0.955 17.548 19.000 -0.829 0.000 0.818 201 A HN 0.195 nan 8.150 nan 0.000 0.443 202 L N 0.395 121.564 121.223 -0.090 0.000 2.127 202 L HA -0.160 4.178 4.340 -0.002 0.000 0.211 202 L C 2.264 179.220 176.870 0.145 0.000 1.089 202 L CA 1.930 56.791 54.840 0.034 0.000 0.757 202 L CB -1.133 40.913 42.059 -0.021 0.000 0.899 202 L HN 0.529 nan 8.230 nan 0.000 0.434 203 E N -1.251 119.040 120.200 0.152 0.000 2.274 203 E HA -0.153 4.196 4.350 -0.002 0.000 0.194 203 E C 1.599 178.441 176.600 0.403 0.000 0.996 203 E CA 0.539 57.087 56.400 0.246 0.000 0.840 203 E CB 0.016 29.832 29.700 0.193 0.000 0.772 203 E HN 0.624 nan 8.360 nan 0.000 0.491 204 Q N 0.025 120.027 119.800 0.337 0.000 2.247 204 Q HA 0.174 4.512 4.340 -0.002 0.000 0.211 204 Q C 2.009 178.167 176.000 0.263 0.000 0.861 204 Q CA -0.231 55.741 55.803 0.281 0.000 0.949 204 Q CB 0.548 29.367 28.738 0.134 0.000 1.115 204 Q HN 0.253 nan 8.270 nan 0.000 0.507 205 L N 1.698 123.152 121.223 0.386 0.000 2.043 205 L HA -0.218 4.120 4.340 -0.002 0.000 0.212 205 L C 2.434 179.605 176.870 0.503 0.000 1.075 205 L CA 1.861 56.980 54.840 0.465 0.000 0.752 205 L CB -0.525 41.772 42.059 0.396 0.000 0.891 205 L HN 0.603 nan 8.230 nan 0.000 0.432 206 W N -0.463 121.081 121.300 0.407 0.000 2.305 206 W HA -0.356 4.304 4.660 -0.000 0.000 0.308 206 W C 2.137 178.854 176.519 0.329 0.000 1.226 206 W CA 1.161 58.706 57.345 0.334 0.000 1.253 206 W CB -1.832 27.757 29.460 0.215 0.000 1.146 206 W HN 0.165 nan 8.180 nan 0.000 0.507 207 F N 1.130 120.400 119.950 -1.134 0.000 2.171 207 F HA -0.124 4.401 4.527 -0.003 0.000 0.300 207 F C 1.844 177.194 175.800 -0.750 0.000 1.090 207 F CA 1.841 59.029 58.000 -1.353 0.000 1.293 207 F CB -0.687 37.352 39.000 -1.600 0.000 1.013 207 F HN -0.269 nan 8.300 nan 0.000 0.486 208 F N -2.207 117.758 119.950 0.026 0.000 2.797 208 F HA 0.060 4.586 4.527 -0.003 0.000 0.302 208 F C 1.061 176.775 175.800 -0.143 0.000 1.130 208 F CA -0.074 57.907 58.000 -0.032 0.000 1.387 208 F CB -0.851 38.159 39.000 0.018 0.000 1.107 208 F HN -0.006 nan 8.300 nan 0.000 0.577 209 W N -0.916 120.439 121.300 0.091 0.000 2.726 209 W HA 0.046 4.706 4.660 -0.000 0.000 0.285 209 W C 2.216 178.743 176.519 0.013 0.000 1.110 209 W CA 0.782 58.178 57.345 0.084 0.000 1.579 209 W CB -0.908 28.630 29.460 0.129 0.000 1.118 209 W HN -0.365 nan 8.180 nan 0.000 0.556 210 V N 0.536 120.584 119.914 0.224 0.000 2.220 210 V HA -0.363 3.756 4.120 -0.002 0.000 0.250 210 V C 1.855 177.894 176.094 -0.091 0.000 1.056 210 V CA 2.184 64.532 62.300 0.081 0.000 1.016 210 V CB -1.636 30.252 31.823 0.109 0.000 0.639 210 V HN 0.052 nan 8.190 nan 0.000 0.446 211 V N 0.355 120.066 119.914 -0.338 0.000 2.307 211 V HA -0.128 3.991 4.120 -0.002 0.000 0.245 211 V C 0.134 176.106 176.094 -0.203 0.000 1.045 211 V CA 2.500 64.557 62.300 -0.405 0.000 1.024 211 V CB -1.956 29.354 31.823 -0.855 0.000 0.651 211 V HN 0.519 nan 8.190 nan 0.000 0.449 212 P HA -0.089 nan 4.420 nan 0.000 0.217 212 P C 1.801 179.087 177.300 -0.025 0.000 1.150 212 P CA 1.444 64.500 63.100 -0.074 0.000 0.832 212 P CB 0.005 31.658 31.700 -0.078 0.000 0.787 213 I N -1.221 119.348 120.570 -0.002 0.000 2.163 213 I HA -0.200 3.969 4.170 -0.002 0.000 0.240 213 I C 2.229 178.384 176.117 0.063 0.000 1.081 213 I CA 1.276 62.614 61.300 0.063 0.000 1.353 213 I CB -0.802 37.277 38.000 0.132 0.000 1.054 213 I HN -0.202 nan 8.210 nan 0.000 0.407 214 V N 1.122 121.056 119.914 0.033 0.000 2.282 214 V HA -0.287 3.831 4.120 -0.002 0.000 0.249 214 V C 2.579 178.680 176.094 0.011 0.000 1.057 214 V CA 2.350 64.664 62.300 0.023 0.000 1.032 214 V CB -1.541 30.275 31.823 -0.012 0.000 0.645 214 V HN 0.614 nan 8.190 nan 0.000 0.447 215 G N -0.169 108.623 108.800 -0.013 0.000 2.446 215 G HA2 -0.190 3.769 3.960 -0.002 0.000 0.217 215 G HA3 -0.190 3.769 3.960 -0.002 0.000 0.217 215 G C 1.623 176.540 174.900 0.028 0.000 1.168 215 G CA 0.993 46.090 45.100 -0.005 0.000 0.771 215 G HN 0.610 nan 8.290 nan 0.000 0.551 216 G N 0.774 109.603 108.800 0.048 0.000 2.432 216 G HA2 -0.122 3.836 3.960 -0.002 0.000 0.219 216 G HA3 -0.122 3.836 3.960 -0.002 0.000 0.219 216 G C 1.761 176.705 174.900 0.074 0.000 1.135 216 G CA 0.725 45.868 45.100 0.073 0.000 0.767 216 G HN 0.452 nan 8.290 nan 0.000 0.550 217 I N 0.492 121.109 120.570 0.078 0.000 2.099 217 I HA -0.189 3.979 4.170 -0.002 0.000 0.239 217 I C 2.681 178.807 176.117 0.016 0.000 1.066 217 I CA 1.039 62.381 61.300 0.069 0.000 1.324 217 I CB -0.277 37.783 38.000 0.099 0.000 1.037 217 I HN 0.138 nan 8.210 nan 0.000 0.401 218 I N 0.821 121.398 120.570 0.012 0.000 2.151 218 I HA -0.266 3.903 4.170 -0.002 0.000 0.243 218 I C 2.685 178.793 176.117 -0.015 0.000 1.080 218 I CA 1.870 63.166 61.300 -0.007 0.000 1.339 218 I CB -0.974 37.024 38.000 -0.003 0.000 1.039 218 I HN 0.288 nan 8.210 nan 0.000 0.409 219 G N 0.260 109.062 108.800 0.004 0.000 2.440 219 G HA2 -0.201 3.758 3.960 -0.002 0.000 0.218 219 G HA3 -0.201 3.758 3.960 -0.002 0.000 0.218 219 G C 1.737 176.606 174.900 -0.050 0.000 1.154 219 G CA 0.877 45.982 45.100 0.007 0.000 0.767 219 G HN 0.519 nan 8.290 nan 0.000 0.552 220 G N 0.726 109.479 108.800 -0.079 0.000 2.408 220 G HA2 -0.089 3.870 3.960 -0.002 0.000 0.217 220 G HA3 -0.089 3.870 3.960 -0.002 0.000 0.217 220 G C 1.795 176.524 174.900 -0.285 0.000 1.150 220 G CA 0.705 45.625 45.100 -0.300 0.000 0.776 220 G HN 0.432 nan 8.290 nan 0.000 0.542 221 L N 0.022 121.159 121.223 -0.144 0.000 2.156 221 L HA 0.099 4.438 4.340 -0.002 0.000 0.208 221 L C 2.763 179.573 176.870 -0.101 0.000 1.095 221 L CA 0.332 55.100 54.840 -0.121 0.000 0.770 221 L CB -0.309 41.697 42.059 -0.089 0.000 0.914 221 L HN 0.159 nan 8.230 nan 0.000 0.439 222 I N -1.112 119.412 120.570 -0.076 0.000 2.179 222 I HA -0.352 3.817 4.170 -0.002 0.000 0.242 222 I C 2.579 178.652 176.117 -0.074 0.000 1.088 222 I CA 1.672 62.937 61.300 -0.058 0.000 1.357 222 I CB -0.272 37.714 38.000 -0.023 0.000 1.051 222 I HN 0.178 nan 8.210 nan 0.000 0.409 223 Y N 1.435 121.624 120.300 -0.185 0.000 2.181 223 Y HA -0.263 4.285 4.550 -0.002 0.000 0.288 223 Y C 2.847 178.649 175.900 -0.163 0.000 1.146 223 Y CA 1.719 59.708 58.100 -0.184 0.000 1.164 223 Y CB -0.193 38.112 38.460 -0.259 0.000 0.982 223 Y HN -0.019 nan 8.280 nan 0.000 0.515 224 R N -0.350 120.097 120.500 -0.089 0.000 2.075 224 R HA -0.138 4.200 4.340 -0.002 0.000 0.232 224 R C 2.072 178.306 176.300 -0.110 0.000 1.126 224 R CA 2.116 58.172 56.100 -0.074 0.000 0.963 224 R CB -0.602 29.648 30.300 -0.083 0.000 0.858 224 R HN 0.514 nan 8.270 nan 0.000 0.435 225 T N -2.015 112.470 114.554 -0.116 0.000 3.009 225 T HA 0.090 4.439 4.350 -0.002 0.000 0.258 225 T C 1.951 176.582 174.700 -0.114 0.000 1.063 225 T CA 0.458 62.498 62.100 -0.100 0.000 1.139 225 T CB 0.032 68.851 68.868 -0.081 0.000 0.890 225 T HN 0.211 nan 8.240 nan 0.000 0.471 226 L N -0.826 120.310 121.223 -0.145 0.000 2.515 226 L HA 0.470 4.809 4.340 -0.002 0.000 0.223 226 L C 2.077 178.826 176.870 -0.202 0.000 1.079 226 L CA 0.278 55.032 54.840 -0.143 0.000 0.857 226 L CB 0.086 42.079 42.059 -0.110 0.000 1.050 226 L HN 0.185 nan 8.230 nan 0.000 0.476 227 L N -1.463 119.553 121.223 -0.345 0.000 2.766 227 L HA 0.126 4.464 4.340 -0.002 0.000 0.241 227 L C 2.183 178.723 176.870 -0.549 0.000 1.080 227 L CA 0.187 54.739 54.840 -0.480 0.000 0.909 227 L CB 0.369 42.034 42.059 -0.658 0.000 1.277 227 L HN 0.105 nan 8.230 nan 0.000 0.510 228 E N 2.023 121.885 120.200 -0.563 0.000 2.006 228 E HA -0.127 4.221 4.350 -0.002 0.000 0.192 228 E C 1.412 177.978 176.600 -0.056 0.000 0.993 228 E CA 1.315 57.545 56.400 -0.284 0.000 0.808 228 E CB 0.186 29.855 29.700 -0.052 0.000 0.764 228 E HN 0.255 nan 8.360 nan 0.000 0.449 229 K N 0.000 120.373 120.400 -0.045 0.000 2.780 229 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 229 K CA 0.000 56.293 56.287 0.011 0.000 0.838 229 K CB 0.000 32.498 32.500 -0.003 0.000 1.064 229 K HN 0.000 nan 8.250 nan 0.000 0.543