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 3ek5_1_B DATA FIRST_RESID 2 DATA SEQUENCE SELSYRRILL KLSGEALMGD GDYGIDPKVI NRLAHEVIEA QQAGAQVALV DATA SEQUENCE IGGGNIFRGA GLAASGMDRV TGDHMGMLAT VINALAMQDA LEKLGAKVRV DATA SEQUENCE MSAIKINDVC EDFIRRRAIR HLEKGRIAIF AAGTGNPFFT TDSGAALRAI DATA SEQUENCE EIGADLLLKA TKVDGVYDKD PKKHSDAVRY DSLTYDEVIM QGLEVMDTAA DATA SEQUENCE FALARDSDLP LRIFGMSEPG VLLRILHGAQ IGTLVQGRS 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.631 174.600 0.052 0.000 1.055 2 S CA 0.000 58.226 58.200 0.043 0.000 1.107 2 S CB 0.000 63.222 63.200 0.037 0.000 0.593 3 E N 2.089 122.329 120.200 0.066 0.000 2.154 3 E HA 0.031 4.391 4.350 0.017 0.000 0.280 3 E C -0.397 176.260 176.600 0.094 0.000 0.846 3 E CA 1.357 57.803 56.400 0.078 0.000 1.446 3 E CB -0.616 29.139 29.700 0.091 0.000 0.784 3 E HN 0.551 nan 8.360 nan 0.000 0.585 4 L N -0.077 121.253 121.223 0.178 0.000 2.785 4 L HA -0.175 4.175 4.340 0.017 0.000 0.590 4 L C 0.216 177.087 176.870 0.002 0.000 1.000 4 L CA -0.120 54.769 54.840 0.083 0.000 1.306 4 L CB -0.679 41.403 42.059 0.038 0.000 1.738 4 L HN 0.335 nan 8.230 nan 0.000 0.846 5 S N 1.521 117.198 115.700 -0.038 0.000 2.593 5 S HA 0.172 4.652 4.470 0.017 0.000 0.217 5 S C -0.358 173.869 174.600 -0.622 0.000 0.966 5 S CA 0.542 58.571 58.200 -0.286 0.000 0.914 5 S CB -0.067 62.943 63.200 -0.316 0.000 0.776 5 S HN 0.447 nan 8.310 nan 0.000 0.523 6 Y N 0.438 120.728 120.300 -0.016 0.000 2.330 6 Y HA 0.416 4.976 4.550 0.017 0.000 0.324 6 Y C 0.721 176.609 175.900 -0.021 0.000 1.093 6 Y CA -1.167 56.921 58.100 -0.019 0.000 1.103 6 Y CB 1.087 39.526 38.460 -0.034 0.000 1.183 6 Y HN -0.224 nan 8.280 nan 0.000 0.433 7 R N 1.226 121.792 120.500 0.110 0.000 2.066 7 R HA 0.112 4.463 4.340 0.017 0.000 0.224 7 R C 0.400 176.744 176.300 0.073 0.000 1.122 7 R CA 0.547 56.688 56.100 0.068 0.000 0.974 7 R CB 0.117 30.444 30.300 0.045 0.000 0.871 7 R HN 0.519 nan 8.270 nan 0.000 0.435 8 R N 1.408 121.963 120.500 0.090 0.000 2.409 8 R HA 0.392 4.742 4.340 0.017 0.000 0.313 8 R C -0.708 175.638 176.300 0.075 0.000 0.953 8 R CA -0.301 55.844 56.100 0.075 0.000 0.849 8 R CB 0.702 31.047 30.300 0.076 0.000 1.171 8 R HN 0.109 nan 8.270 nan 0.000 0.458 9 I N 0.757 121.355 120.570 0.046 0.000 2.957 9 I HA 0.558 4.738 4.170 0.017 0.000 0.310 9 I C -1.585 174.552 176.117 0.034 0.000 1.063 9 I CA -1.322 59.989 61.300 0.018 0.000 1.033 9 I CB 2.116 40.090 38.000 -0.042 0.000 1.230 9 I HN 0.325 nan 8.210 nan 0.000 0.447 10 L N 5.104 126.349 121.223 0.037 0.000 2.372 10 L HA 0.557 4.907 4.340 0.017 0.000 0.273 10 L C -1.473 175.430 176.870 0.055 0.000 0.989 10 L CA -0.686 54.195 54.840 0.068 0.000 0.841 10 L CB 1.417 43.546 42.059 0.117 0.000 1.225 10 L HN 0.758 nan 8.230 nan 0.000 0.414 11 L N 6.048 127.304 121.223 0.056 0.000 2.272 11 L HA 0.517 4.867 4.340 0.017 0.000 0.289 11 L C -0.489 176.439 176.870 0.097 0.000 1.032 11 L CA 0.120 55.013 54.840 0.087 0.000 0.810 11 L CB 0.778 42.889 42.059 0.086 0.000 1.205 11 L HN 0.577 nan 8.230 nan 0.000 0.422 12 K N 5.665 126.135 120.400 0.117 0.000 2.274 12 K HA 0.525 4.855 4.320 0.017 0.000 0.262 12 K C -1.697 174.949 176.600 0.077 0.000 0.961 12 K CA -0.460 55.885 56.287 0.096 0.000 0.833 12 K CB 1.176 33.735 32.500 0.098 0.000 1.102 12 K HN 0.689 nan 8.250 nan 0.000 0.436 13 L N 1.691 122.947 121.223 0.056 0.000 2.319 13 L HA 0.355 4.706 4.340 0.017 0.000 0.267 13 L C 1.537 178.425 176.870 0.029 0.000 1.011 13 L CA -0.231 54.627 54.840 0.030 0.000 0.818 13 L CB 1.779 43.852 42.059 0.023 0.000 1.316 13 L HN 0.653 nan 8.230 nan 0.000 0.432 14 S N 0.143 115.850 115.700 0.012 0.000 2.383 14 S HA 0.054 4.535 4.470 0.017 0.000 0.227 14 S C 1.263 175.881 174.600 0.029 0.000 1.026 14 S CA 1.513 59.724 58.200 0.019 0.000 0.981 14 S CB -0.135 63.067 63.200 0.003 0.000 0.818 14 S HN 1.031 nan 8.310 nan 0.000 0.472 15 G N 1.019 109.834 108.800 0.025 0.000 3.349 15 G HA2 -0.258 3.713 3.960 0.017 0.000 0.202 15 G HA3 -0.258 3.713 3.960 0.017 0.000 0.202 15 G C 0.769 175.685 174.900 0.027 0.000 1.588 15 G CA 0.408 45.529 45.100 0.035 0.000 1.198 15 G HN 0.477 nan 8.290 nan 0.000 0.588 16 E N 1.973 122.187 120.200 0.022 0.000 2.171 16 E HA -0.040 4.320 4.350 0.017 0.000 0.197 16 E C 2.542 179.139 176.600 -0.005 0.000 0.997 16 E CA 1.912 58.317 56.400 0.009 0.000 0.810 16 E CB -0.950 28.752 29.700 0.003 0.000 0.738 16 E HN 1.294 nan 8.360 nan 0.000 0.467 17 A N 1.628 124.444 122.820 -0.007 0.000 2.084 17 A HA -0.130 4.200 4.320 0.017 0.000 0.221 17 A C 2.321 179.897 177.584 -0.013 0.000 1.161 17 A CA 1.144 53.170 52.037 -0.018 0.000 0.653 17 A CB -0.729 18.257 19.000 -0.023 0.000 0.802 17 A HN 0.262 nan 8.150 nan 0.000 0.457 18 L N -1.466 119.755 121.223 -0.003 0.000 2.492 18 L HA 0.020 4.370 4.340 0.017 0.000 0.223 18 L C 2.475 179.337 176.870 -0.013 0.000 1.132 18 L CA 0.193 55.032 54.840 -0.002 0.000 0.850 18 L CB -0.332 41.734 42.059 0.012 0.000 0.966 18 L HN 0.428 nan 8.230 nan 0.000 0.454 19 M N -0.556 119.031 119.600 -0.021 0.000 2.156 19 M HA 0.033 4.523 4.480 0.017 0.000 0.264 19 M C 1.708 177.971 176.300 -0.062 0.000 1.067 19 M CA 1.222 56.495 55.300 -0.045 0.000 1.131 19 M CB -0.454 32.119 32.600 -0.046 0.000 1.368 19 M HN 0.418 nan 8.290 nan 0.000 0.416 20 G N 1.078 109.849 108.800 -0.049 0.000 2.556 20 G HA2 -0.300 3.671 3.960 0.017 0.000 0.283 20 G HA3 -0.300 3.671 3.960 0.017 0.000 0.283 20 G C -0.012 174.851 174.900 -0.061 0.000 1.177 20 G CA 0.362 45.432 45.100 -0.050 0.000 0.978 20 G HN 0.417 nan 8.290 nan 0.000 0.554 21 D N 2.477 122.837 120.400 -0.067 0.000 2.338 21 D HA 0.347 4.997 4.640 0.017 0.000 0.239 21 D C 1.290 177.529 176.300 -0.102 0.000 1.095 21 D CA 1.175 55.132 54.000 -0.071 0.000 0.888 21 D CB -0.397 40.367 40.800 -0.060 0.000 0.899 21 D HN 0.703 nan 8.370 nan 0.000 0.525 22 G N -0.507 108.210 108.800 -0.137 0.000 2.488 22 G HA2 0.186 4.157 3.960 0.017 0.000 0.318 22 G HA3 0.186 4.157 3.960 0.017 0.000 0.318 22 G C 0.316 175.095 174.900 -0.202 0.000 1.188 22 G CA -0.444 44.516 45.100 -0.234 0.000 0.944 22 G HN -0.100 nan 8.290 nan 0.000 0.495 23 D N -1.082 119.154 120.400 -0.274 0.000 2.369 23 D HA 0.173 4.823 4.640 0.017 0.000 0.211 23 D C -0.514 175.816 176.300 0.050 0.000 1.077 23 D CA 0.629 54.583 54.000 -0.076 0.000 0.842 23 D CB 0.470 41.290 40.800 0.034 0.000 0.947 23 D HN 0.453 nan 8.370 nan 0.000 0.509 24 Y N -2.927 117.367 120.300 -0.009 0.000 2.741 24 Y HA 0.450 5.010 4.550 0.016 0.000 0.339 24 Y C 0.454 176.355 175.900 0.002 0.000 1.226 24 Y CA -0.990 57.108 58.100 -0.005 0.000 1.072 24 Y CB 0.559 39.016 38.460 -0.005 0.000 1.331 24 Y HN -0.027 nan 8.280 nan 0.000 0.453 25 G N 1.022 109.969 108.800 0.245 0.000 2.539 25 G HA2 -0.177 3.793 3.960 0.017 0.000 0.256 25 G HA3 -0.177 3.793 3.960 0.017 0.000 0.256 25 G C -1.276 173.656 174.900 0.054 0.000 1.233 25 G CA -0.111 45.090 45.100 0.167 0.000 0.936 25 G HN 1.061 nan 8.290 nan 0.000 0.571 26 I N 1.025 121.614 120.570 0.031 0.000 2.447 26 I HA 0.275 4.455 4.170 0.017 0.000 0.287 26 I C -0.854 175.253 176.117 -0.018 0.000 1.023 26 I CA -0.652 60.653 61.300 0.008 0.000 1.083 26 I CB 1.912 39.926 38.000 0.023 0.000 1.245 26 I HN 0.536 nan 8.210 nan 0.000 0.434 27 D N 9.410 129.790 120.400 -0.033 0.000 2.339 27 D HA 0.137 4.787 4.640 0.017 0.000 0.256 27 D C -1.511 174.778 176.300 -0.019 0.000 1.214 27 D CA -1.897 52.080 54.000 -0.039 0.000 0.877 27 D CB 1.681 42.453 40.800 -0.048 0.000 1.111 27 D HN 0.247 nan 8.370 nan 0.000 0.478 28 P HA -0.146 nan 4.420 nan 0.000 0.222 28 P C 1.004 178.301 177.300 -0.005 0.000 1.147 28 P CA 0.783 63.881 63.100 -0.004 0.000 0.790 28 P CB 0.465 32.164 31.700 -0.002 0.000 0.780 29 K N 0.031 120.424 120.400 -0.012 0.000 2.001 29 K HA -0.037 4.294 4.320 0.017 0.000 0.208 29 K C 2.159 178.753 176.600 -0.010 0.000 1.048 29 K CA 1.053 57.332 56.287 -0.013 0.000 0.932 29 K CB -1.421 31.067 32.500 -0.020 0.000 0.715 29 K HN 0.095 nan 8.250 nan 0.000 0.437 30 V N 1.952 121.858 119.914 -0.013 0.000 2.594 30 V HA -0.191 3.939 4.120 0.017 0.000 0.253 30 V C 2.338 178.434 176.094 0.003 0.000 1.069 30 V CA 1.291 63.586 62.300 -0.009 0.000 1.082 30 V CB -0.432 31.382 31.823 -0.015 0.000 0.680 30 V HN 0.245 nan 8.190 nan 0.000 0.469 31 I N -0.370 120.203 120.570 0.005 0.000 2.500 31 I HA -0.141 4.040 4.170 0.017 0.000 0.252 31 I C 2.235 178.366 176.117 0.023 0.000 1.142 31 I CA 1.221 62.529 61.300 0.013 0.000 1.451 31 I CB -0.092 37.915 38.000 0.012 0.000 1.093 31 I HN 0.357 nan 8.210 nan 0.000 0.430 32 N N 0.573 119.286 118.700 0.022 0.000 2.250 32 N HA -0.180 4.571 4.740 0.017 0.000 0.181 32 N C 1.751 177.297 175.510 0.060 0.000 1.017 32 N CA 0.995 54.067 53.050 0.037 0.000 0.866 32 N CB 0.093 38.596 38.487 0.026 0.000 0.985 32 N HN 0.326 nan 8.380 nan 0.000 0.429 33 R N 1.023 121.544 120.500 0.035 0.000 2.193 33 R HA 0.004 4.354 4.340 0.017 0.000 0.213 33 R C 1.903 178.254 176.300 0.085 0.000 1.055 33 R CA 0.621 56.742 56.100 0.035 0.000 0.995 33 R CB -0.829 29.459 30.300 -0.019 0.000 0.893 33 R HN 0.130 nan 8.270 nan 0.000 0.459 34 L N 0.681 121.941 121.223 0.062 0.000 2.023 34 L HA 0.193 4.543 4.340 0.017 0.000 0.205 34 L C 2.292 179.206 176.870 0.072 0.000 1.073 34 L CA 2.033 56.911 54.840 0.063 0.000 0.745 34 L CB -1.144 40.939 42.059 0.040 0.000 0.900 34 L HN 0.255 nan 8.230 nan 0.000 0.435 35 A N -0.972 121.885 122.820 0.063 0.000 1.903 35 A HA -0.385 3.946 4.320 0.017 0.000 0.219 35 A C 2.314 179.934 177.584 0.060 0.000 1.191 35 A CA 2.259 54.324 52.037 0.048 0.000 0.638 35 A CB -1.359 17.665 19.000 0.040 0.000 0.823 35 A HN 0.774 nan 8.150 nan 0.000 0.451 36 H N -0.447 118.627 119.070 0.008 0.000 2.289 36 H HA -0.157 4.409 4.556 0.017 0.000 0.296 36 H C 2.160 177.496 175.328 0.013 0.000 1.091 36 H CA 2.147 58.201 56.048 0.010 0.000 1.274 36 H CB 0.042 29.811 29.762 0.011 0.000 1.364 36 H HN 0.468 nan 8.280 nan 0.000 0.490 37 E N -0.070 120.246 120.200 0.194 0.000 2.070 37 E HA -0.164 4.196 4.350 0.017 0.000 0.197 37 E C 2.571 179.197 176.600 0.044 0.000 1.004 37 E CA 1.312 57.787 56.400 0.125 0.000 0.805 37 E CB -0.514 29.256 29.700 0.117 0.000 0.744 37 E HN 0.375 nan 8.360 nan 0.000 0.451 38 V N 1.902 121.834 119.914 0.029 0.000 2.295 38 V HA -0.235 3.895 4.120 0.017 0.000 0.246 38 V C 2.450 178.525 176.094 -0.032 0.000 1.049 38 V CA 1.225 63.525 62.300 -0.001 0.000 1.024 38 V CB -0.363 31.459 31.823 -0.001 0.000 0.648 38 V HN 0.232 nan 8.190 nan 0.000 0.447 39 I N 0.033 120.569 120.570 -0.057 0.000 2.286 39 I HA -0.231 3.949 4.170 0.017 0.000 0.248 39 I C 2.538 178.592 176.117 -0.105 0.000 1.115 39 I CA 1.832 63.078 61.300 -0.089 0.000 1.392 39 I CB -0.807 37.116 38.000 -0.129 0.000 1.065 39 I HN 0.542 nan 8.210 nan 0.000 0.418 40 E N 1.233 121.359 120.200 -0.124 0.000 2.051 40 E HA -0.207 4.154 4.350 0.017 0.000 0.192 40 E C 2.305 178.876 176.600 -0.049 0.000 0.991 40 E CA 1.456 57.803 56.400 -0.088 0.000 0.799 40 E CB 0.018 29.687 29.700 -0.051 0.000 0.748 40 E HN 0.398 nan 8.360 nan 0.000 0.449 41 A N 0.698 123.493 122.820 -0.042 0.000 1.978 41 A HA -0.284 4.046 4.320 0.017 0.000 0.220 41 A C 2.107 179.664 177.584 -0.045 0.000 1.170 41 A CA 1.922 53.928 52.037 -0.051 0.000 0.636 41 A CB -0.668 18.306 19.000 -0.044 0.000 0.810 41 A HN 0.393 nan 8.150 nan 0.000 0.448 42 Q N -0.075 119.701 119.800 -0.040 0.000 2.016 42 Q HA -0.171 4.179 4.340 0.017 0.000 0.200 42 Q C 1.902 177.885 176.000 -0.027 0.000 0.978 42 Q CA 2.046 57.829 55.803 -0.033 0.000 0.833 42 Q CB -0.378 28.338 28.738 -0.037 0.000 0.895 42 Q HN 0.723 nan 8.270 nan 0.000 0.427 43 Q N -0.938 118.843 119.800 -0.033 0.000 2.557 43 Q HA 0.058 4.408 4.340 0.017 0.000 0.217 43 Q C 0.639 176.636 176.000 -0.004 0.000 0.978 43 Q CA 0.575 56.365 55.803 -0.021 0.000 0.950 43 Q CB 0.183 28.902 28.738 -0.031 0.000 0.991 43 Q HN 0.451 nan 8.270 nan 0.000 0.533 44 A N -0.861 121.955 122.820 -0.008 0.000 2.431 44 A HA 0.485 4.815 4.320 0.017 0.000 0.239 44 A C 1.302 178.890 177.584 0.008 0.000 1.230 44 A CA 0.426 52.469 52.037 0.009 0.000 0.928 44 A CB 0.398 19.387 19.000 -0.019 0.000 1.006 44 A HN 0.354 nan 8.150 nan 0.000 0.520 45 G N -1.423 107.377 108.800 0.000 0.000 2.195 45 G HA2 0.119 4.089 3.960 0.017 0.000 0.224 45 G HA3 0.119 4.089 3.960 0.017 0.000 0.224 45 G C 0.536 175.437 174.900 0.003 0.000 0.990 45 G CA 0.093 45.197 45.100 0.006 0.000 0.639 45 G HN 1.593 nan 8.290 nan 0.000 0.514 46 A N 0.160 122.974 122.820 -0.010 0.000 2.407 46 A HA 0.628 4.959 4.320 0.017 0.000 0.248 46 A C 0.476 178.062 177.584 0.002 0.000 1.082 46 A CA 0.395 52.430 52.037 -0.003 0.000 0.785 46 A CB 0.248 19.236 19.000 -0.020 0.000 1.020 46 A HN 0.517 nan 8.150 nan 0.000 0.489 47 Q N 0.915 120.725 119.800 0.016 0.000 2.331 47 Q HA 0.486 4.836 4.340 0.017 0.000 0.257 47 Q C -1.133 174.875 176.000 0.014 0.000 0.957 47 Q CA -0.424 55.389 55.803 0.018 0.000 0.923 47 Q CB 1.772 30.530 28.738 0.034 0.000 1.212 47 Q HN 0.464 nan 8.270 nan 0.000 0.443 48 V N 1.826 121.737 119.914 -0.005 0.000 2.417 48 V HA 0.715 4.845 4.120 0.017 0.000 0.291 48 V C -0.396 175.669 176.094 -0.049 0.000 1.024 48 V CA -0.697 61.592 62.300 -0.019 0.000 0.861 48 V CB 1.469 33.276 31.823 -0.028 0.000 0.985 48 V HN 0.819 nan 8.190 nan 0.000 0.436 49 A N 5.897 128.688 122.820 -0.047 0.000 2.342 49 A HA 0.984 5.315 4.320 0.017 0.000 0.323 49 A C -0.932 176.599 177.584 -0.089 0.000 1.125 49 A CA -0.522 51.431 52.037 -0.140 0.000 0.785 49 A CB 1.365 20.328 19.000 -0.063 0.000 1.221 49 A HN 1.093 nan 8.150 nan 0.000 0.463 50 L N 0.264 121.398 121.223 -0.148 0.000 2.388 50 L HA 0.961 5.312 4.340 0.017 0.000 0.264 50 L C -1.094 175.770 176.870 -0.010 0.000 0.998 50 L CA -0.871 53.944 54.840 -0.042 0.000 0.817 50 L CB 1.877 43.920 42.059 -0.027 0.000 1.338 50 L HN 0.314 nan 8.230 nan 0.000 0.414 51 V N 3.454 123.404 119.914 0.059 0.000 2.577 51 V HA 0.587 4.717 4.120 0.017 0.000 0.303 51 V C -0.358 175.777 176.094 0.069 0.000 1.042 51 V CA -0.216 62.141 62.300 0.095 0.000 0.872 51 V CB 1.739 33.644 31.823 0.135 0.000 0.998 51 V HN 0.729 nan 8.190 nan 0.000 0.423 52 I N 3.216 123.822 120.570 0.060 0.000 2.498 52 I HA 0.607 4.788 4.170 0.017 0.000 0.290 52 I C 0.961 177.110 176.117 0.055 0.000 1.032 52 I CA -0.494 60.836 61.300 0.050 0.000 1.073 52 I CB 2.148 40.172 38.000 0.040 0.000 1.251 52 I HN 0.716 nan 8.210 nan 0.000 0.426 53 G N 2.803 111.635 108.800 0.054 0.000 2.611 53 G HA2 0.365 4.335 3.960 0.017 0.000 0.273 53 G HA3 0.365 4.335 3.960 0.017 0.000 0.273 53 G C 0.728 175.668 174.900 0.066 0.000 1.305 53 G CA 0.053 45.189 45.100 0.060 0.000 1.010 53 G HN 0.845 nan 8.290 nan 0.000 0.509 54 G N -1.611 107.240 108.800 0.085 0.000 3.519 54 G HA2 0.360 4.330 3.960 0.017 0.000 0.269 54 G HA3 0.360 4.330 3.960 0.017 0.000 0.269 54 G C 1.224 176.209 174.900 0.141 0.000 1.028 54 G CA 0.974 46.137 45.100 0.105 0.000 0.809 54 G HN 0.929 nan 8.290 nan 0.000 0.521 55 G N 1.699 110.568 108.800 0.115 0.000 2.470 55 G HA2 -0.226 3.745 3.960 0.017 0.000 0.220 55 G HA3 -0.226 3.745 3.960 0.017 0.000 0.220 55 G C 1.458 176.400 174.900 0.071 0.000 1.121 55 G CA 1.089 46.247 45.100 0.097 0.000 0.766 55 G HN 0.671 nan 8.290 nan 0.000 0.553 56 N N -0.354 118.389 118.700 0.073 0.000 2.381 56 N HA 0.060 4.810 4.740 0.017 0.000 0.182 56 N C 1.812 177.385 175.510 0.104 0.000 1.025 56 N CA 0.812 53.906 53.050 0.073 0.000 0.888 56 N CB -0.109 38.414 38.487 0.060 0.000 0.965 56 N HN 0.427 nan 8.380 nan 0.000 0.438 57 I N -1.550 119.089 120.570 0.116 0.000 3.673 57 I HA 0.128 4.309 4.170 0.017 0.000 0.281 57 I C -0.094 176.118 176.117 0.158 0.000 1.182 57 I CA -0.278 61.099 61.300 0.128 0.000 1.391 57 I CB 0.369 38.442 38.000 0.122 0.000 1.383 57 I HN 0.031 nan 8.210 nan 0.000 0.456 58 F N 5.512 125.476 119.950 0.024 0.000 2.499 58 F HA 0.375 4.915 4.527 0.022 0.000 0.353 58 F C 0.486 176.293 175.800 0.012 0.000 1.196 58 F CA -0.474 57.534 58.000 0.013 0.000 1.244 58 F CB -0.336 38.671 39.000 0.011 0.000 1.577 58 F HN -0.026 nan 8.300 nan 0.000 0.614 59 R N 2.880 123.214 120.500 -0.277 0.000 2.752 59 R HA 0.801 5.152 4.340 0.017 0.000 0.271 59 R C -0.550 175.630 176.300 -0.201 0.000 1.026 59 R CA -0.790 55.138 56.100 -0.287 0.000 0.901 59 R CB 1.121 31.351 30.300 -0.116 0.000 1.243 59 R HN 0.726 nan 8.270 nan 0.000 0.463 60 G N -0.354 108.348 108.800 -0.164 0.000 2.999 60 G HA2 0.145 4.115 3.960 0.017 0.000 0.686 60 G HA3 0.145 4.115 3.960 0.017 0.000 0.686 60 G C 0.698 175.519 174.900 -0.131 0.000 1.057 60 G CA -0.064 44.968 45.100 -0.114 0.000 0.784 60 G HN 1.245 nan 8.290 nan 0.000 0.575 61 A N 1.307 124.070 122.820 -0.095 0.000 2.054 61 A HA 0.036 4.367 4.320 0.017 0.000 0.223 61 A C 2.843 180.388 177.584 -0.066 0.000 1.169 61 A CA 2.965 54.955 52.037 -0.079 0.000 0.655 61 A CB -0.658 18.312 19.000 -0.051 0.000 0.812 61 A HN 2.419 nan 8.150 nan 0.000 0.462 62 G N -0.803 107.962 108.800 -0.060 0.000 2.404 62 G HA2 0.028 3.999 3.960 0.017 0.000 0.215 62 G HA3 0.028 3.999 3.960 0.017 0.000 0.215 62 G C 1.348 176.239 174.900 -0.015 0.000 1.174 62 G CA 1.258 46.338 45.100 -0.033 0.000 0.780 62 G HN 0.432 nan 8.290 nan 0.000 0.537 63 L N 0.458 121.655 121.223 -0.045 0.000 2.189 63 L HA 0.409 4.760 4.340 0.017 0.000 0.199 63 L C 2.347 179.175 176.870 -0.070 0.000 1.074 63 L CA 1.238 56.095 54.840 0.029 0.000 0.783 63 L CB -0.420 41.673 42.059 0.057 0.000 0.955 63 L HN 0.134 nan 8.230 nan 0.000 0.460 64 A N 0.572 123.087 122.820 -0.509 0.000 3.105 64 A HA 0.620 4.950 4.320 0.017 0.000 0.272 64 A C 0.677 178.114 177.584 -0.244 0.000 1.466 64 A CA -0.184 51.401 52.037 -0.753 0.000 1.101 64 A CB -1.291 17.083 19.000 -1.044 0.000 1.065 64 A HN 0.185 nan 8.150 nan 0.000 0.643 65 A N 0.229 123.000 122.820 -0.082 0.000 2.515 65 A HA 0.320 4.651 4.320 0.017 0.000 0.263 65 A C 1.572 179.150 177.584 -0.011 0.000 1.096 65 A CA 0.627 52.644 52.037 -0.033 0.000 0.769 65 A CB -0.113 18.888 19.000 0.002 0.000 1.040 65 A HN 0.725 nan 8.150 nan 0.000 0.505 66 S N 2.767 118.452 115.700 -0.025 0.000 2.389 66 S HA -0.172 4.308 4.470 0.017 0.000 0.231 66 S C 1.795 176.399 174.600 0.006 0.000 1.052 66 S CA 2.259 60.453 58.200 -0.009 0.000 1.053 66 S CB -0.333 62.858 63.200 -0.015 0.000 0.886 66 S HN 1.135 nan 8.310 nan 0.000 0.456 67 G N 0.202 109.006 108.800 0.007 0.000 3.026 67 G HA2 0.214 4.185 3.960 0.017 0.000 0.208 67 G HA3 0.214 4.185 3.960 0.017 0.000 0.208 67 G C 0.314 175.226 174.900 0.019 0.000 1.169 67 G CA -0.263 44.844 45.100 0.012 0.000 0.788 67 G HN 0.526 nan 8.290 nan 0.000 0.533 68 M N 1.081 120.697 119.600 0.027 0.000 2.255 68 M HA 0.198 4.688 4.480 0.017 0.000 0.336 68 M C -0.171 176.145 176.300 0.026 0.000 1.135 68 M CA -0.664 54.657 55.300 0.035 0.000 1.145 68 M CB 0.892 33.528 32.600 0.060 0.000 1.473 68 M HN 0.011 nan 8.290 nan 0.000 0.462 69 D N 2.846 123.256 120.400 0.017 0.000 2.531 69 D HA -0.115 4.535 4.640 0.017 0.000 0.239 69 D C 0.658 176.933 176.300 -0.041 0.000 1.144 69 D CA 0.284 54.285 54.000 0.000 0.000 0.869 69 D CB 0.809 41.609 40.800 0.000 0.000 1.160 69 D HN 0.682 nan 8.370 nan 0.000 0.484 70 R N 3.416 123.877 120.500 -0.066 0.000 2.075 70 R HA -0.102 4.249 4.340 0.017 0.000 0.232 70 R C 1.900 177.990 176.300 -0.350 0.000 1.126 70 R CA 1.410 57.401 56.100 -0.181 0.000 0.963 70 R CB -0.753 29.432 30.300 -0.192 0.000 0.858 70 R HN 0.437 nan 8.270 nan 0.000 0.435 71 V N 0.386 120.096 119.914 -0.340 0.000 2.233 71 V HA -0.297 3.833 4.120 0.017 0.000 0.247 71 V C 2.430 178.222 176.094 -0.503 0.000 1.050 71 V CA 2.485 64.517 62.300 -0.446 0.000 1.010 71 V CB -1.133 30.530 31.823 -0.266 0.000 0.637 71 V HN 0.724 nan 8.190 nan 0.000 0.444 72 T N -0.866 113.525 114.554 -0.273 0.000 2.929 72 T HA -0.072 4.289 4.350 0.017 0.000 0.271 72 T C 1.794 176.404 174.700 -0.150 0.000 1.085 72 T CA 1.754 63.763 62.100 -0.152 0.000 1.125 72 T CB -0.422 68.437 68.868 -0.016 0.000 0.874 72 T HN 0.516 nan 8.240 nan 0.000 0.494 73 G N 0.853 109.550 108.800 -0.171 0.000 2.394 73 G HA2 -0.091 3.879 3.960 0.017 0.000 0.215 73 G HA3 -0.091 3.879 3.960 0.017 0.000 0.215 73 G C 1.379 175.978 174.900 -0.501 0.000 1.165 73 G CA 0.740 45.720 45.100 -0.201 0.000 0.784 73 G HN 0.465 nan 8.290 nan 0.000 0.535 74 D N 0.156 120.335 120.400 -0.368 0.000 2.144 74 D HA -0.077 4.573 4.640 0.017 0.000 0.199 74 D C 2.182 178.344 176.300 -0.231 0.000 0.984 74 D CA 0.760 54.564 54.000 -0.326 0.000 0.834 74 D CB -0.245 40.361 40.800 -0.323 0.000 0.955 74 D HN 0.247 nan 8.370 nan 0.000 0.465 75 H N -0.027 118.895 119.070 -0.246 0.000 2.321 75 H HA 0.030 4.599 4.556 0.022 0.000 0.300 75 H C 2.251 177.431 175.328 -0.247 0.000 1.087 75 H CA 0.791 56.726 56.048 -0.189 0.000 1.319 75 H CB -0.443 29.242 29.762 -0.127 0.000 1.379 75 H HN 0.196 nan 8.280 nan 0.000 0.501 76 M N -0.448 119.017 119.600 -0.226 0.000 2.108 76 M HA -0.121 4.369 4.480 0.017 0.000 0.261 76 M C 2.570 178.600 176.300 -0.451 0.000 1.066 76 M CA 1.734 56.831 55.300 -0.339 0.000 1.107 76 M CB -0.478 31.870 32.600 -0.420 0.000 1.356 76 M HN 0.326 nan 8.290 nan 0.000 0.406 77 G N 0.052 108.417 108.800 -0.726 0.000 2.421 77 G HA2 -0.206 3.764 3.960 0.017 0.000 0.216 77 G HA3 -0.206 3.764 3.960 0.017 0.000 0.216 77 G C 1.514 176.332 174.900 -0.137 0.000 1.171 77 G CA 0.744 45.601 45.100 -0.405 0.000 0.775 77 G HN 0.357 nan 8.290 nan 0.000 0.543 78 M N -0.048 119.485 119.600 -0.110 0.000 2.149 78 M HA 0.015 4.505 4.480 0.017 0.000 0.261 78 M C 2.557 178.838 176.300 -0.031 0.000 1.064 78 M CA 1.112 56.389 55.300 -0.039 0.000 1.102 78 M CB -0.379 32.214 32.600 -0.011 0.000 1.369 78 M HN 0.161 nan 8.290 nan 0.000 0.408 79 L N -0.503 120.689 121.223 -0.051 0.000 2.056 79 L HA -0.128 4.222 4.340 0.017 0.000 0.207 79 L C 2.859 179.728 176.870 -0.002 0.000 1.078 79 L CA 1.011 55.834 54.840 -0.028 0.000 0.749 79 L CB -0.952 41.085 42.059 -0.036 0.000 0.901 79 L HN 0.284 nan 8.230 nan 0.000 0.433 80 A N 0.468 123.290 122.820 0.004 0.000 1.908 80 A HA -0.265 4.066 4.320 0.017 0.000 0.218 80 A C 2.457 180.067 177.584 0.043 0.000 1.181 80 A CA 2.489 54.554 52.037 0.046 0.000 0.627 80 A CB -1.113 17.945 19.000 0.098 0.000 0.818 80 A HN 0.540 nan 8.150 nan 0.000 0.445 81 T N -2.618 111.956 114.554 0.033 0.000 2.915 81 T HA -0.071 4.290 4.350 0.017 0.000 0.269 81 T C 1.614 176.336 174.700 0.036 0.000 1.071 81 T CA 1.470 63.594 62.100 0.039 0.000 1.132 81 T CB -0.638 68.254 68.868 0.040 0.000 0.878 81 T HN 0.103 nan 8.240 nan 0.000 0.479 82 V N 1.388 121.318 119.914 0.028 0.000 2.379 82 V HA -0.023 4.107 4.120 0.017 0.000 0.245 82 V C 2.680 178.791 176.094 0.027 0.000 1.044 82 V CA 1.305 63.622 62.300 0.028 0.000 1.036 82 V CB -0.652 31.183 31.823 0.019 0.000 0.664 82 V HN 0.497 nan 8.190 nan 0.000 0.453 83 I N 0.674 121.260 120.570 0.028 0.000 2.127 83 I HA -0.304 3.876 4.170 0.017 0.000 0.241 83 I C 2.326 178.462 176.117 0.031 0.000 1.075 83 I CA 2.224 63.542 61.300 0.030 0.000 1.334 83 I CB -0.734 37.287 38.000 0.035 0.000 1.040 83 I HN 0.412 nan 8.210 nan 0.000 0.405 84 N N 0.786 119.508 118.700 0.037 0.000 2.036 84 N HA -0.234 4.517 4.740 0.017 0.000 0.195 84 N C 1.996 177.521 175.510 0.027 0.000 1.037 84 N CA 1.415 54.486 53.050 0.035 0.000 0.855 84 N CB -0.261 38.251 38.487 0.040 0.000 1.033 84 N HN 0.372 nan 8.380 nan 0.000 0.423 85 A N 1.058 123.894 122.820 0.027 0.000 1.892 85 A HA -0.164 4.167 4.320 0.017 0.000 0.218 85 A C 2.066 179.657 177.584 0.012 0.000 1.188 85 A CA 1.361 53.410 52.037 0.020 0.000 0.631 85 A CB -0.780 18.237 19.000 0.029 0.000 0.822 85 A HN 0.149 nan 8.150 nan 0.000 0.447 86 L N -0.657 120.575 121.223 0.016 0.000 2.127 86 L HA -0.137 4.213 4.340 0.017 0.000 0.211 86 L C 2.895 179.771 176.870 0.010 0.000 1.089 86 L CA 1.836 56.683 54.840 0.011 0.000 0.757 86 L CB -0.767 41.300 42.059 0.014 0.000 0.899 86 L HN 0.423 nan 8.230 nan 0.000 0.434 87 A N -1.815 121.014 122.820 0.014 0.000 1.898 87 A HA -0.116 4.215 4.320 0.017 0.000 0.214 87 A C 2.281 179.870 177.584 0.009 0.000 1.183 87 A CA 1.084 53.129 52.037 0.014 0.000 0.622 87 A CB -0.328 18.684 19.000 0.020 0.000 0.824 87 A HN 0.235 nan 8.150 nan 0.000 0.444 88 M N -0.464 119.141 119.600 0.008 0.000 2.065 88 M HA -0.222 4.268 4.480 0.017 0.000 0.259 88 M C 2.416 178.712 176.300 -0.006 0.000 1.069 88 M CA 2.147 57.448 55.300 0.002 0.000 1.110 88 M CB -1.159 31.441 32.600 -0.000 0.000 1.328 88 M HN 0.721 nan 8.290 nan 0.000 0.405 89 Q N 0.076 119.870 119.800 -0.011 0.000 2.133 89 Q HA -0.281 4.069 4.340 0.017 0.000 0.208 89 Q C 1.413 177.405 176.000 -0.013 0.000 0.991 89 Q CA 2.487 58.279 55.803 -0.018 0.000 0.867 89 Q CB -0.140 28.587 28.738 -0.019 0.000 0.911 89 Q HN 0.469 nan 8.270 nan 0.000 0.417 90 D N -0.914 119.483 120.400 -0.005 0.000 2.144 90 D HA -0.087 4.563 4.640 0.017 0.000 0.200 90 D C 1.666 177.966 176.300 -0.001 0.000 0.978 90 D CA 1.425 55.423 54.000 -0.002 0.000 0.833 90 D CB -0.051 40.751 40.800 0.003 0.000 0.961 90 D HN 0.434 nan 8.370 nan 0.000 0.470 91 A N -0.306 122.515 122.820 0.002 0.000 1.929 91 A HA -0.014 4.316 4.320 0.017 0.000 0.216 91 A C 2.177 179.763 177.584 0.003 0.000 1.176 91 A CA 0.647 52.687 52.037 0.006 0.000 0.628 91 A CB -0.606 18.401 19.000 0.012 0.000 0.816 91 A HN 0.255 nan 8.150 nan 0.000 0.444 92 L N -0.526 120.694 121.223 -0.004 0.000 2.093 92 L HA -0.152 4.198 4.340 0.017 0.000 0.208 92 L C 2.499 179.359 176.870 -0.017 0.000 1.085 92 L CA 1.339 56.171 54.840 -0.012 0.000 0.755 92 L CB -0.411 41.635 42.059 -0.021 0.000 0.904 92 L HN 0.450 nan 8.230 nan 0.000 0.435 93 E N -0.139 120.051 120.200 -0.016 0.000 2.204 93 E HA -0.209 4.151 4.350 0.017 0.000 0.194 93 E C 2.068 178.662 176.600 -0.010 0.000 0.989 93 E CA 0.723 57.113 56.400 -0.017 0.000 0.824 93 E CB 0.069 29.759 29.700 -0.018 0.000 0.756 93 E HN 0.410 nan 8.360 nan 0.000 0.477 94 K N 0.643 121.040 120.400 -0.005 0.000 2.057 94 K HA -0.062 4.269 4.320 0.017 0.000 0.206 94 K C 1.809 178.410 176.600 0.000 0.000 1.050 94 K CA 0.814 57.101 56.287 -0.000 0.000 0.935 94 K CB 0.002 32.505 32.500 0.005 0.000 0.715 94 K HN 0.102 nan 8.250 nan 0.000 0.439 95 L N -0.113 121.110 121.223 -0.001 0.000 2.650 95 L HA 0.064 4.414 4.340 0.017 0.000 0.235 95 L C 1.078 177.938 176.870 -0.016 0.000 1.149 95 L CA 0.446 55.283 54.840 -0.006 0.000 0.887 95 L CB -0.176 41.878 42.059 -0.007 0.000 1.021 95 L HN 0.481 nan 8.230 nan 0.000 0.441 96 G N -0.419 108.372 108.800 -0.015 0.000 2.175 96 G HA2 -0.260 3.711 3.960 0.017 0.000 0.244 96 G HA3 -0.260 3.711 3.960 0.017 0.000 0.244 96 G C 0.417 175.304 174.900 -0.023 0.000 0.982 96 G CA -0.054 45.035 45.100 -0.017 0.000 0.641 96 G HN 0.520 nan 8.290 nan 0.000 0.527 97 A N 0.137 122.940 122.820 -0.027 0.000 2.386 97 A HA 0.623 4.954 4.320 0.017 0.000 0.248 97 A C 0.499 178.062 177.584 -0.035 0.000 1.082 97 A CA 0.126 52.144 52.037 -0.032 0.000 0.789 97 A CB 0.468 19.446 19.000 -0.037 0.000 1.025 97 A HN 0.172 nan 8.150 nan 0.000 0.490 98 K N 1.097 121.474 120.400 -0.039 0.000 2.227 98 K HA 0.521 4.852 4.320 0.017 0.000 0.280 98 K C -0.968 175.590 176.600 -0.070 0.000 1.041 98 K CA -0.221 56.036 56.287 -0.049 0.000 0.905 98 K CB 1.347 33.821 32.500 -0.044 0.000 1.068 98 K HN 0.368 nan 8.250 nan 0.000 0.470 99 V N 3.871 123.734 119.914 -0.084 0.000 2.656 99 V HA 0.482 4.612 4.120 0.017 0.000 0.307 99 V C -0.234 175.773 176.094 -0.146 0.000 1.051 99 V CA -1.061 61.178 62.300 -0.102 0.000 0.893 99 V CB 2.149 33.928 31.823 -0.073 0.000 0.999 99 V HN 0.527 nan 8.190 nan 0.000 0.426 100 R N 2.749 123.140 120.500 -0.181 0.000 2.422 100 R HA 0.504 4.854 4.340 0.017 0.000 0.307 100 R C -1.196 175.043 176.300 -0.102 0.000 1.004 100 R CA -0.552 55.418 56.100 -0.217 0.000 0.882 100 R CB 1.766 31.774 30.300 -0.485 0.000 1.164 100 R HN 0.495 nan 8.270 nan 0.000 0.489 101 V N 5.520 125.406 119.914 -0.045 0.000 2.408 101 V HA 0.371 4.501 4.120 0.017 0.000 0.267 101 V C 0.439 176.591 176.094 0.096 0.000 1.047 101 V CA -0.014 62.294 62.300 0.012 0.000 0.937 101 V CB 0.927 32.756 31.823 0.010 0.000 0.999 101 V HN 0.583 nan 8.190 nan 0.000 0.472 102 M N 4.469 124.189 119.600 0.200 0.000 2.253 102 M HA 0.448 4.938 4.480 0.017 0.000 0.314 102 M C -0.259 176.231 176.300 0.317 0.000 1.019 102 M CA -0.045 55.446 55.300 0.319 0.000 0.932 102 M CB 2.207 35.133 32.600 0.543 0.000 1.606 102 M HN 0.593 nan 8.290 nan 0.000 0.430 103 S N 1.302 117.131 115.700 0.216 0.000 2.537 103 S HA 0.725 5.205 4.470 0.017 0.000 0.301 103 S C 0.661 175.334 174.600 0.121 0.000 1.092 103 S CA -0.342 57.941 58.200 0.138 0.000 1.048 103 S CB 1.727 64.977 63.200 0.084 0.000 1.053 103 S HN 0.775 nan 8.310 nan 0.000 0.501 104 A N 3.595 126.441 122.820 0.043 0.000 2.169 104 A HA 0.304 4.635 4.320 0.017 0.000 0.212 104 A C 0.932 178.526 177.584 0.017 0.000 1.153 104 A CA 0.339 52.378 52.037 0.003 0.000 0.756 104 A CB -0.648 18.297 19.000 -0.091 0.000 0.813 104 A HN 0.931 nan 8.150 nan 0.000 0.471 105 I N -3.533 117.046 120.570 0.015 0.000 2.474 105 I HA 0.491 4.671 4.170 0.017 0.000 0.294 105 I C -0.401 175.721 176.117 0.009 0.000 1.005 105 I CA -1.041 60.259 61.300 -0.001 0.000 1.113 105 I CB 1.626 39.604 38.000 -0.037 0.000 1.289 105 I HN -0.158 nan 8.210 nan 0.000 0.436 106 K N 6.224 126.627 120.400 0.006 0.000 2.453 106 K HA 0.290 4.620 4.320 0.017 0.000 0.280 106 K C -0.495 176.104 176.600 -0.001 0.000 1.045 106 K CA 0.405 56.698 56.287 0.010 0.000 1.059 106 K CB 0.294 32.797 32.500 0.005 0.000 0.901 106 K HN 0.694 nan 8.250 nan 0.000 0.475 107 I N 3.445 124.021 120.570 0.010 0.000 2.914 107 I HA 0.029 4.209 4.170 0.017 0.000 0.303 107 I C -0.049 176.076 176.117 0.013 0.000 1.553 107 I CA -0.516 60.786 61.300 0.004 0.000 0.799 107 I CB 0.633 38.634 38.000 0.002 0.000 2.056 107 I HN 0.618 nan 8.210 nan 0.000 0.613 108 N N 1.536 120.243 118.700 0.013 0.000 2.272 108 N HA -0.185 4.565 4.740 0.017 0.000 0.185 108 N C 1.424 176.942 175.510 0.013 0.000 1.014 108 N CA 1.406 54.465 53.050 0.016 0.000 0.870 108 N CB 0.145 38.640 38.487 0.014 0.000 0.975 108 N HN 0.442 nan 8.380 nan 0.000 0.433 109 D N -0.172 120.233 120.400 0.008 0.000 2.116 109 D HA -0.125 4.525 4.640 0.017 0.000 0.193 109 D C 1.719 178.024 176.300 0.009 0.000 0.998 109 D CA 1.176 55.180 54.000 0.007 0.000 0.836 109 D CB -0.056 40.746 40.800 0.003 0.000 0.951 109 D HN 0.129 nan 8.370 nan 0.000 0.449 110 V N 0.334 120.255 119.914 0.011 0.000 2.685 110 V HA -0.007 4.123 4.120 0.017 0.000 0.244 110 V C 1.147 177.251 176.094 0.016 0.000 1.054 110 V CA 0.874 63.181 62.300 0.011 0.000 1.076 110 V CB 0.370 32.199 31.823 0.010 0.000 0.725 110 V HN 0.432 nan 8.190 nan 0.000 0.467 111 C N -1.066 118.248 119.300 0.024 0.000 3.284 111 C HA 0.622 5.092 4.460 0.017 0.000 0.348 111 C C -0.512 174.506 174.990 0.046 0.000 1.448 111 C CA -1.174 57.863 59.018 0.032 0.000 1.223 111 C CB 1.103 28.867 27.740 0.040 0.000 1.588 111 C HN 0.557 nan 8.230 nan 0.000 0.451 112 E N 1.226 121.464 120.200 0.063 0.000 2.318 112 E HA 0.499 4.860 4.350 0.017 0.000 0.265 112 E C -1.029 175.635 176.600 0.105 0.000 1.069 112 E CA -0.311 56.136 56.400 0.079 0.000 0.893 112 E CB 0.545 30.302 29.700 0.096 0.000 1.076 112 E HN 0.595 nan 8.360 nan 0.000 0.414 113 D N 0.236 120.690 120.400 0.090 0.000 2.400 113 D HA 0.034 4.684 4.640 0.017 0.000 0.238 113 D C -1.076 175.319 176.300 0.158 0.000 1.157 113 D CA 0.078 54.142 54.000 0.106 0.000 0.889 113 D CB 0.319 41.152 40.800 0.056 0.000 1.199 113 D HN 0.300 nan 8.370 nan 0.000 0.436 114 F N 2.481 122.461 119.950 0.050 0.000 2.445 114 F HA 0.396 4.929 4.527 0.011 0.000 0.359 114 F C -0.668 175.136 175.800 0.007 0.000 1.101 114 F CA -0.302 57.725 58.000 0.045 0.000 1.177 114 F CB 0.086 39.069 39.000 -0.028 0.000 1.110 114 F HN 0.167 nan 8.300 nan 0.000 0.522 115 I N 7.856 127.939 120.570 -0.813 0.000 2.468 115 I HA 0.275 4.455 4.170 0.017 0.000 0.285 115 I C 0.972 176.521 176.117 -0.947 0.000 1.039 115 I CA -0.724 60.144 61.300 -0.719 0.000 1.074 115 I CB 1.819 39.627 38.000 -0.320 0.000 1.228 115 I HN 0.642 nan 8.210 nan 0.000 0.436 116 R N 5.339 125.294 120.500 -0.909 0.000 2.096 116 R HA -0.174 4.176 4.340 0.017 0.000 0.240 116 R C 1.713 177.850 176.300 -0.270 0.000 1.139 116 R CA 2.039 57.825 56.100 -0.524 0.000 0.952 116 R CB 0.035 30.243 30.300 -0.154 0.000 0.854 116 R HN 0.591 nan 8.270 nan 0.000 0.436 117 R N -0.383 119.983 120.500 -0.222 0.000 2.096 117 R HA -0.045 4.306 4.340 0.017 0.000 0.235 117 R C 2.606 178.789 176.300 -0.195 0.000 1.127 117 R CA 1.235 57.241 56.100 -0.156 0.000 0.968 117 R CB -0.272 29.955 30.300 -0.122 0.000 0.861 117 R HN 0.236 nan 8.270 nan 0.000 0.440 118 R N 0.376 120.716 120.500 -0.266 0.000 2.066 118 R HA -0.049 4.301 4.340 0.017 0.000 0.232 118 R C 2.328 178.370 176.300 -0.429 0.000 1.131 118 R CA 1.403 57.283 56.100 -0.366 0.000 0.955 118 R CB -0.357 29.754 30.300 -0.316 0.000 0.851 118 R HN 0.218 nan 8.270 nan 0.000 0.432 119 A N 1.547 124.249 122.820 -0.196 0.000 1.908 119 A HA -0.174 4.156 4.320 0.017 0.000 0.218 119 A C 2.063 179.698 177.584 0.085 0.000 1.181 119 A CA 1.262 53.355 52.037 0.094 0.000 0.627 119 A CB -0.447 18.748 19.000 0.326 0.000 0.818 119 A HN 0.127 nan 8.150 nan 0.000 0.445 120 I N -0.452 120.127 120.570 0.015 0.000 2.163 120 I HA -0.218 3.963 4.170 0.017 0.000 0.243 120 I C 2.513 178.630 176.117 0.001 0.000 1.085 120 I CA 1.922 63.239 61.300 0.028 0.000 1.347 120 I CB -1.289 36.711 38.000 -0.000 0.000 1.044 120 I HN 0.346 nan 8.210 nan 0.000 0.408 121 R N 0.526 120.978 120.500 -0.080 0.000 2.083 121 R HA -0.181 4.169 4.340 0.017 0.000 0.237 121 R C 2.425 178.720 176.300 -0.008 0.000 1.137 121 R CA 1.759 57.810 56.100 -0.083 0.000 0.951 121 R CB -0.754 29.445 30.300 -0.168 0.000 0.851 121 R HN 0.489 nan 8.270 nan 0.000 0.434 122 H N -0.778 118.300 119.070 0.013 0.000 2.387 122 H HA -0.098 4.461 4.556 0.005 0.000 0.299 122 H C 1.887 177.221 175.328 0.011 0.000 1.099 122 H CA 1.438 57.492 56.048 0.011 0.000 1.315 122 H CB -0.005 29.767 29.762 0.016 0.000 1.380 122 H HN 0.152 nan 8.280 nan 0.000 0.513 123 L N 0.265 121.577 121.223 0.149 0.000 2.156 123 L HA -0.121 4.230 4.340 0.017 0.000 0.208 123 L C 1.996 178.903 176.870 0.062 0.000 1.095 123 L CA 1.005 55.901 54.840 0.092 0.000 0.770 123 L CB -0.071 42.045 42.059 0.095 0.000 0.914 123 L HN 0.333 nan 8.230 nan 0.000 0.439 124 E N 0.026 120.259 120.200 0.054 0.000 2.285 124 E HA -0.144 4.216 4.350 0.017 0.000 0.194 124 E C 1.421 178.042 176.600 0.035 0.000 0.997 124 E CA 0.645 57.067 56.400 0.036 0.000 0.845 124 E CB 0.212 29.926 29.700 0.023 0.000 0.782 124 E HN 0.381 nan 8.360 nan 0.000 0.491 125 K N -0.497 119.933 120.400 0.049 0.000 2.417 125 K HA 0.138 4.469 4.320 0.017 0.000 0.196 125 K C 0.732 177.352 176.600 0.032 0.000 1.023 125 K CA 0.434 56.746 56.287 0.043 0.000 1.122 125 K CB 0.905 33.441 32.500 0.060 0.000 0.850 125 K HN 0.179 nan 8.250 nan 0.000 0.521 126 G N 2.133 110.951 108.800 0.030 0.000 2.143 126 G HA2 -0.300 3.671 3.960 0.017 0.000 0.249 126 G HA3 -0.300 3.671 3.960 0.017 0.000 0.249 126 G C -0.199 174.702 174.900 0.002 0.000 0.981 126 G CA -0.176 44.932 45.100 0.014 0.000 0.665 126 G HN 0.279 nan 8.290 nan 0.000 0.528 127 R N -0.189 120.315 120.500 0.007 0.000 2.531 127 R HA 0.566 4.917 4.340 0.017 0.000 0.273 127 R C 0.866 177.144 176.300 -0.037 0.000 1.070 127 R CA -0.669 55.415 56.100 -0.027 0.000 1.112 127 R CB 0.799 31.064 30.300 -0.059 0.000 1.049 127 R HN 0.186 nan 8.270 nan 0.000 0.508 128 I N 2.033 122.564 120.570 -0.065 0.000 2.416 128 I HA 0.174 4.354 4.170 0.017 0.000 0.288 128 I C 0.442 176.482 176.117 -0.129 0.000 1.051 128 I CA -0.248 61.002 61.300 -0.083 0.000 1.375 128 I CB 0.876 38.830 38.000 -0.077 0.000 1.407 128 I HN 0.651 nan 8.210 nan 0.000 0.516 129 A N 8.375 131.085 122.820 -0.183 0.000 2.260 129 A HA 0.698 5.028 4.320 0.017 0.000 0.308 129 A C -0.191 177.099 177.584 -0.490 0.000 1.254 129 A CA -0.450 51.389 52.037 -0.329 0.000 0.874 129 A CB 0.251 19.005 19.000 -0.409 0.000 1.153 129 A HN 0.678 nan 8.150 nan 0.000 0.527 130 I N 3.047 123.393 120.570 -0.373 0.000 2.355 130 I HA 0.316 4.496 4.170 0.017 0.000 0.288 130 I C -1.172 174.844 176.117 -0.168 0.000 0.999 130 I CA -0.354 60.779 61.300 -0.279 0.000 1.163 130 I CB 1.180 39.115 38.000 -0.108 0.000 1.316 130 I HN 0.454 nan 8.210 nan 0.000 0.454 131 F N 4.986 124.958 119.950 0.036 0.000 2.410 131 F HA 0.671 5.201 4.527 0.006 0.000 0.349 131 F C 0.623 176.420 175.800 -0.005 0.000 1.117 131 F CA -0.844 57.163 58.000 0.011 0.000 1.104 131 F CB 1.346 40.321 39.000 -0.043 0.000 1.122 131 F HN 0.410 nan 8.300 nan 0.000 0.483 132 A N 2.193 125.132 122.820 0.199 0.000 2.380 132 A HA 0.804 5.135 4.320 0.017 0.000 0.315 132 A C 0.293 177.909 177.584 0.053 0.000 1.101 132 A CA -0.287 51.810 52.037 0.100 0.000 0.771 132 A CB 1.225 20.272 19.000 0.078 0.000 1.287 132 A HN 1.777 nan 8.150 nan 0.000 0.436 133 A N 0.175 123.012 122.820 0.029 0.000 3.031 133 A HA 0.267 4.597 4.320 0.017 0.000 0.244 133 A C 2.154 179.728 177.584 -0.018 0.000 1.341 133 A CA 1.544 53.584 52.037 0.004 0.000 0.943 133 A CB -2.036 16.964 19.000 0.000 0.000 1.122 133 A HN 3.179 nan 8.150 nan 0.000 0.760 134 G N -0.867 107.922 108.800 -0.020 0.000 2.690 134 G HA2 -0.286 3.685 3.960 0.017 0.000 0.334 134 G HA3 -0.286 3.685 3.960 0.017 0.000 0.334 134 G C 1.703 176.525 174.900 -0.130 0.000 1.250 134 G CA 2.837 47.908 45.100 -0.048 0.000 0.994 134 G HN 2.364 nan 8.290 nan 0.000 0.549 135 T N -1.827 112.648 114.554 -0.131 0.000 3.040 135 T HA 0.467 4.828 4.350 0.017 0.000 0.250 135 T C 2.339 176.929 174.700 -0.183 0.000 1.058 135 T CA 1.520 63.486 62.100 -0.224 0.000 0.988 135 T CB 0.448 69.093 68.868 -0.371 0.000 0.993 135 T HN 2.727 nan 8.240 nan 0.000 0.519 136 G N 1.208 109.948 108.800 -0.100 0.000 2.179 136 G HA2 -0.229 3.741 3.960 0.017 0.000 0.260 136 G HA3 -0.229 3.741 3.960 0.017 0.000 0.260 136 G C -0.237 174.658 174.900 -0.008 0.000 0.977 136 G CA -0.016 45.057 45.100 -0.045 0.000 0.641 136 G HN 0.707 nan 8.290 nan 0.000 0.533 137 N N 1.362 120.041 118.700 -0.034 0.000 2.319 137 N HA 0.627 5.377 4.740 0.017 0.000 0.305 137 N C -2.539 173.097 175.510 0.210 0.000 1.103 137 N CA -1.605 51.490 53.050 0.075 0.000 0.815 137 N CB 2.686 41.153 38.487 -0.033 0.000 1.288 137 N HN 0.082 nan 8.380 nan 0.000 0.493 138 P HA 0.145 nan 4.420 nan 0.000 0.272 138 P C -0.425 177.055 177.300 0.300 0.000 1.240 138 P CA 0.069 63.178 63.100 0.015 0.000 0.791 138 P CB 0.430 31.994 31.700 -0.227 0.000 0.978 139 F N -4.036 115.960 119.950 0.075 0.000 2.840 139 F HA -0.208 4.328 4.527 0.015 0.000 0.310 139 F C -0.028 175.636 175.800 -0.227 0.000 0.688 139 F CA 0.632 58.595 58.000 -0.062 0.000 1.286 139 F CB -2.694 36.232 39.000 -0.124 0.000 1.612 139 F HN 0.089 nan 8.300 nan 0.000 0.335 140 F N 0.224 120.231 119.950 0.096 0.000 2.520 140 F HA 0.557 5.100 4.527 0.026 0.000 0.322 140 F C 0.839 176.661 175.800 0.035 0.000 1.103 140 F CA -0.780 57.261 58.000 0.068 0.000 0.926 140 F CB 1.491 40.523 39.000 0.054 0.000 1.154 140 F HN -0.060 nan 8.300 nan 0.000 0.453 141 T N -1.960 112.705 114.554 0.185 0.000 2.788 141 T HA 0.163 4.523 4.350 0.017 0.000 0.287 141 T C 1.118 175.889 174.700 0.119 0.000 1.007 141 T CA -0.398 61.774 62.100 0.119 0.000 1.005 141 T CB 0.996 69.920 68.868 0.093 0.000 1.012 141 T HN 0.603 nan 8.240 nan 0.000 0.530 142 T N 0.828 115.435 114.554 0.089 0.000 2.746 142 T HA -0.113 4.247 4.350 0.017 0.000 0.267 142 T C 1.519 176.268 174.700 0.082 0.000 1.039 142 T CA 1.490 63.636 62.100 0.077 0.000 1.142 142 T CB -0.572 68.337 68.868 0.069 0.000 0.866 142 T HN 0.655 nan 8.240 nan 0.000 0.444 143 D N 1.176 121.629 120.400 0.090 0.000 2.127 143 D HA -0.101 4.549 4.640 0.017 0.000 0.190 143 D C 2.446 178.811 176.300 0.108 0.000 1.000 143 D CA 1.224 55.285 54.000 0.101 0.000 0.839 143 D CB -0.656 40.210 40.800 0.110 0.000 0.955 143 D HN 0.217 nan 8.370 nan 0.000 0.446 144 S N -0.183 115.596 115.700 0.131 0.000 2.372 144 S HA -0.175 4.306 4.470 0.017 0.000 0.227 144 S C 2.040 176.686 174.600 0.078 0.000 1.044 144 S CA 1.608 59.900 58.200 0.153 0.000 1.050 144 S CB -0.703 62.670 63.200 0.288 0.000 0.901 144 S HN 0.463 nan 8.310 nan 0.000 0.447 145 G N 0.744 109.575 108.800 0.051 0.000 2.418 145 G HA2 -0.046 3.925 3.960 0.017 0.000 0.217 145 G HA3 -0.046 3.925 3.960 0.017 0.000 0.217 145 G C 1.570 176.444 174.900 -0.043 0.000 1.158 145 G CA 0.960 46.038 45.100 -0.035 0.000 0.771 145 G HN 0.601 nan 8.290 nan 0.000 0.545 146 A N 1.199 124.034 122.820 0.025 0.000 1.902 146 A HA 0.273 4.604 4.320 0.017 0.000 0.217 146 A C 2.825 180.433 177.584 0.040 0.000 1.181 146 A CA 2.232 54.300 52.037 0.051 0.000 0.623 146 A CB -0.814 18.238 19.000 0.086 0.000 0.818 146 A HN 0.783 nan 8.150 nan 0.000 0.443 147 A N -0.243 122.606 122.820 0.048 0.000 1.883 147 A HA -0.101 4.230 4.320 0.017 0.000 0.217 147 A C 2.216 179.800 177.584 0.001 0.000 1.186 147 A CA 1.534 53.599 52.037 0.046 0.000 0.624 147 A CB -0.664 18.378 19.000 0.071 0.000 0.822 147 A HN 0.528 nan 8.150 nan 0.000 0.444 148 L N -0.985 120.214 121.223 -0.040 0.000 1.970 148 L HA -0.216 4.134 4.340 0.017 0.000 0.212 148 L C 2.836 179.625 176.870 -0.135 0.000 1.071 148 L CA 1.729 56.512 54.840 -0.095 0.000 0.751 148 L CB -0.411 41.553 42.059 -0.158 0.000 0.889 148 L HN 0.344 nan 8.230 nan 0.000 0.432 149 R N -0.164 120.200 120.500 -0.225 0.000 2.105 149 R HA -0.148 4.202 4.340 0.017 0.000 0.239 149 R C 2.131 178.404 176.300 -0.046 0.000 1.135 149 R CA 1.401 57.306 56.100 -0.326 0.000 0.967 149 R CB -0.924 29.019 30.300 -0.596 0.000 0.861 149 R HN 0.503 nan 8.270 nan 0.000 0.442 150 A N 1.291 124.125 122.820 0.023 0.000 1.877 150 A HA -0.122 4.208 4.320 0.017 0.000 0.216 150 A C 2.313 179.933 177.584 0.059 0.000 1.186 150 A CA 1.214 53.298 52.037 0.077 0.000 0.620 150 A CB -0.470 18.575 19.000 0.074 0.000 0.822 150 A HN 0.182 nan 8.150 nan 0.000 0.443 151 I N -0.682 119.904 120.570 0.027 0.000 2.142 151 I HA -0.262 3.918 4.170 0.017 0.000 0.240 151 I C 2.513 178.651 176.117 0.033 0.000 1.078 151 I CA 1.759 63.072 61.300 0.021 0.000 1.343 151 I CB -0.744 37.255 38.000 -0.002 0.000 1.046 151 I HN 0.418 nan 8.210 nan 0.000 0.405 152 E N 1.071 121.288 120.200 0.028 0.000 2.097 152 E HA -0.235 4.125 4.350 0.017 0.000 0.196 152 E C 1.981 178.640 176.600 0.099 0.000 1.000 152 E CA 1.732 58.171 56.400 0.066 0.000 0.804 152 E CB -0.214 29.550 29.700 0.107 0.000 0.740 152 E HN 0.676 nan 8.360 nan 0.000 0.454 153 I N -3.538 117.106 120.570 0.124 0.000 3.684 153 I HA 0.312 4.492 4.170 0.017 0.000 0.304 153 I C 1.099 177.280 176.117 0.105 0.000 1.278 153 I CA 0.379 61.768 61.300 0.149 0.000 1.272 153 I CB 0.111 38.254 38.000 0.237 0.000 1.029 153 I HN 0.062 nan 8.210 nan 0.000 0.458 154 G N 1.824 110.673 108.800 0.080 0.000 2.198 154 G HA2 -0.215 3.755 3.960 0.017 0.000 0.257 154 G HA3 -0.215 3.755 3.960 0.017 0.000 0.257 154 G C 0.423 175.368 174.900 0.076 0.000 1.042 154 G CA 0.051 45.190 45.100 0.065 0.000 0.791 154 G HN 0.962 nan 8.290 nan 0.000 0.502 155 A N -0.463 122.410 122.820 0.087 0.000 2.520 155 A HA 0.462 4.792 4.320 0.017 0.000 0.235 155 A C 1.271 178.910 177.584 0.093 0.000 1.065 155 A CA 0.863 52.955 52.037 0.091 0.000 0.764 155 A CB 0.341 19.395 19.000 0.092 0.000 1.002 155 A HN 0.290 nan 8.150 nan 0.000 0.502 156 D N -0.533 119.937 120.400 0.117 0.000 2.333 156 D HA 0.182 4.832 4.640 0.017 0.000 0.208 156 D C -0.227 176.200 176.300 0.211 0.000 0.984 156 D CA 0.954 55.062 54.000 0.180 0.000 0.873 156 D CB 0.254 41.196 40.800 0.236 0.000 0.935 156 D HN 0.322 nan 8.370 nan 0.000 0.521 157 L N 0.424 121.691 121.223 0.074 0.000 2.592 157 L HA 0.339 4.690 4.340 0.017 0.000 0.258 157 L C -2.082 174.749 176.870 -0.065 0.000 0.926 157 L CA -0.528 54.262 54.840 -0.083 0.000 0.885 157 L CB 2.167 43.918 42.059 -0.513 0.000 1.380 157 L HN -0.218 nan 8.230 nan 0.000 0.415 158 L N 5.290 126.494 121.223 -0.032 0.000 2.277 158 L HA 0.580 4.930 4.340 0.017 0.000 0.284 158 L C -1.344 175.526 176.870 -0.001 0.000 1.028 158 L CA -0.661 54.186 54.840 0.012 0.000 0.835 158 L CB 0.973 43.069 42.059 0.063 0.000 1.215 158 L HN 0.659 nan 8.230 nan 0.000 0.425 159 L N 5.751 126.972 121.223 -0.002 0.000 2.312 159 L HA 0.425 4.775 4.340 0.017 0.000 0.281 159 L C 0.029 177.022 176.870 0.206 0.000 1.070 159 L CA 0.153 55.029 54.840 0.059 0.000 0.805 159 L CB 1.059 43.098 42.059 -0.034 0.000 1.174 159 L HN 0.452 nan 8.230 nan 0.000 0.434 160 K N 2.896 123.465 120.400 0.283 0.000 2.559 160 K HA 0.705 5.036 4.320 0.017 0.000 0.249 160 K C -1.063 175.629 176.600 0.152 0.000 0.958 160 K CA -0.572 55.836 56.287 0.202 0.000 0.901 160 K CB 1.384 33.966 32.500 0.136 0.000 1.124 160 K HN 0.720 nan 8.250 nan 0.000 0.437 161 A N 3.124 125.935 122.820 -0.015 0.000 2.366 161 A HA 0.453 4.783 4.320 0.017 0.000 0.272 161 A C 0.119 177.572 177.584 -0.217 0.000 1.135 161 A CA -0.113 51.673 52.037 -0.418 0.000 0.804 161 A CB 0.384 19.129 19.000 -0.424 0.000 1.064 161 A HN 0.850 nan 8.150 nan 0.000 0.499 162 T N -0.330 114.088 114.554 -0.227 0.000 2.669 162 T HA 0.476 4.837 4.350 0.017 0.000 0.283 162 T C 0.655 175.290 174.700 -0.107 0.000 1.019 162 T CA -0.776 61.257 62.100 -0.111 0.000 1.039 162 T CB 0.778 69.620 68.868 -0.044 0.000 1.374 162 T HN 0.343 nan 8.240 nan 0.000 0.523 163 K N 0.184 120.545 120.400 -0.065 0.000 2.097 163 K HA 0.128 4.458 4.320 0.017 0.000 0.205 163 K C 1.364 177.928 176.600 -0.060 0.000 1.050 163 K CA 1.112 57.362 56.287 -0.062 0.000 0.938 163 K CB -0.882 31.588 32.500 -0.050 0.000 0.718 163 K HN 0.660 nan 8.250 nan 0.000 0.442 164 V N -0.428 119.463 119.914 -0.039 0.000 2.975 164 V HA 0.338 4.468 4.120 0.017 0.000 0.318 164 V C -0.104 176.038 176.094 0.080 0.000 1.077 164 V CA -1.052 61.237 62.300 -0.018 0.000 1.000 164 V CB 1.733 33.500 31.823 -0.093 0.000 1.066 164 V HN -0.091 nan 8.190 nan 0.000 0.452 165 D N 1.425 121.931 120.400 0.177 0.000 2.845 165 D HA 0.544 5.194 4.640 0.017 0.000 0.235 165 D C 0.446 176.916 176.300 0.284 0.000 1.158 165 D CA 1.630 55.752 54.000 0.203 0.000 0.990 165 D CB -0.409 40.497 40.800 0.177 0.000 1.094 165 D HN 1.385 nan 8.370 nan 0.000 0.486 166 G N -0.590 108.364 108.800 0.257 0.000 2.331 166 G HA2 -0.059 3.911 3.960 0.017 0.000 0.479 166 G HA3 -0.059 3.911 3.960 0.017 0.000 0.479 166 G C -1.255 173.770 174.900 0.210 0.000 1.262 166 G CA -0.454 44.740 45.100 0.156 0.000 1.029 166 G HN 0.189 nan 8.290 nan 0.000 0.487 167 V N 1.004 120.974 119.914 0.094 0.000 2.394 167 V HA 0.693 4.823 4.120 0.017 0.000 0.282 167 V C -0.559 175.633 176.094 0.165 0.000 1.031 167 V CA -0.409 62.003 62.300 0.185 0.000 0.881 167 V CB 0.782 32.687 31.823 0.136 0.000 0.982 167 V HN 0.631 nan 8.190 nan 0.000 0.451 168 Y N 2.089 122.475 120.300 0.144 0.000 2.598 168 Y HA 0.380 4.940 4.550 0.017 0.000 0.340 168 Y C 1.148 177.123 175.900 0.124 0.000 1.038 168 Y CA -1.390 56.746 58.100 0.060 0.000 1.100 168 Y CB 1.207 39.667 38.460 -0.000 0.000 1.281 168 Y HN 0.716 nan 8.280 nan 0.000 0.488 169 D N -0.289 120.207 120.400 0.160 0.000 2.355 169 D HA 0.029 4.680 4.640 0.017 0.000 0.218 169 D C -0.336 176.014 176.300 0.084 0.000 1.004 169 D CA 0.519 54.614 54.000 0.158 0.000 0.880 169 D CB 0.251 41.072 40.800 0.034 0.000 0.911 169 D HN 0.705 nan 8.370 nan 0.000 0.528 170 K N -1.580 118.866 120.400 0.078 0.000 2.735 170 K HA 0.216 4.546 4.320 0.017 0.000 0.295 170 K C -1.551 175.051 176.600 0.002 0.000 1.052 170 K CA -0.965 55.316 56.287 -0.009 0.000 0.853 170 K CB 0.183 32.591 32.500 -0.154 0.000 1.535 170 K HN -0.252 nan 8.250 nan 0.000 0.383 171 D N 2.061 122.458 120.400 -0.006 0.000 2.349 171 D HA 0.112 4.763 4.640 0.017 0.000 0.266 171 D C -1.386 174.904 176.300 -0.015 0.000 1.293 171 D CA -2.081 51.918 54.000 -0.002 0.000 0.926 171 D CB 0.990 41.827 40.800 0.062 0.000 1.090 171 D HN 0.298 nan 8.370 nan 0.000 0.502 172 P HA -0.057 nan 4.420 nan 0.000 0.237 172 P C 0.634 177.840 177.300 -0.156 0.000 1.178 172 P CA 0.628 63.566 63.100 -0.271 0.000 0.766 172 P CB 0.359 31.584 31.700 -0.791 0.000 0.876 173 K N 0.646 120.968 120.400 -0.130 0.000 2.305 173 K HA -0.001 4.329 4.320 0.017 0.000 0.199 173 K C 1.753 178.293 176.600 -0.100 0.000 1.047 173 K CA 0.841 57.067 56.287 -0.102 0.000 0.976 173 K CB 0.084 32.528 32.500 -0.092 0.000 0.765 173 K HN 0.275 nan 8.250 nan 0.000 0.474 174 K N -0.538 119.793 120.400 -0.115 0.000 2.387 174 K HA 0.130 4.460 4.320 0.017 0.000 0.203 174 K C -0.339 175.974 176.600 -0.478 0.000 1.030 174 K CA -0.109 56.020 56.287 -0.263 0.000 1.099 174 K CB 0.503 32.828 32.500 -0.292 0.000 0.863 174 K HN 0.005 nan 8.250 nan 0.000 0.529 175 H N 1.377 120.415 119.070 -0.053 0.000 3.172 175 H HA 0.095 4.661 4.556 0.017 0.000 0.322 175 H C 0.157 175.465 175.328 -0.034 0.000 1.003 175 H CA -0.381 55.645 56.048 -0.037 0.000 1.466 175 H CB 2.160 31.903 29.762 -0.030 0.000 1.673 175 H HN 0.197 nan 8.280 nan 0.000 0.512 176 S N 1.090 116.826 115.700 0.059 0.000 2.481 176 S HA -0.131 4.349 4.470 0.017 0.000 0.231 176 S C 1.216 175.853 174.600 0.061 0.000 0.996 176 S CA 0.696 58.921 58.200 0.043 0.000 0.942 176 S CB 0.208 63.419 63.200 0.019 0.000 0.768 176 S HN 0.373 nan 8.310 nan 0.000 0.520 177 D N 2.785 123.236 120.400 0.085 0.000 2.182 177 D HA 0.084 4.734 4.640 0.017 0.000 0.201 177 D C 1.055 177.385 176.300 0.050 0.000 0.986 177 D CA 1.060 55.099 54.000 0.064 0.000 0.847 177 D CB -0.674 40.172 40.800 0.076 0.000 0.942 177 D HN 0.627 nan 8.370 nan 0.000 0.467 178 A N 0.087 122.955 122.820 0.079 0.000 2.561 178 A HA 0.172 4.502 4.320 0.017 0.000 0.234 178 A C 0.077 177.722 177.584 0.101 0.000 1.055 178 A CA 0.040 52.135 52.037 0.096 0.000 0.756 178 A CB 0.502 19.585 19.000 0.138 0.000 0.986 178 A HN -0.003 nan 8.150 nan 0.000 0.505 179 V N 4.308 124.225 119.914 0.005 0.000 2.357 179 V HA 0.310 4.441 4.120 0.017 0.000 0.284 179 V C 0.675 176.532 176.094 -0.395 0.000 1.018 179 V CA -0.574 61.624 62.300 -0.170 0.000 0.841 179 V CB 1.093 32.758 31.823 -0.263 0.000 0.991 179 V HN 0.950 nan 8.190 nan 0.000 0.437 180 R N 4.255 124.472 120.500 -0.473 0.000 2.298 180 R HA 0.275 4.626 4.340 0.017 0.000 0.310 180 R C -1.217 174.776 176.300 -0.512 0.000 1.068 180 R CA -0.339 55.290 56.100 -0.785 0.000 0.957 180 R CB 0.416 30.218 30.300 -0.830 0.000 1.003 180 R HN 0.621 nan 8.270 nan 0.000 0.454 181 Y N 3.392 123.544 120.300 -0.247 0.000 2.359 181 Y HA 0.018 4.578 4.550 0.017 0.000 0.334 181 Y C 1.096 176.926 175.900 -0.116 0.000 1.058 181 Y CA -0.325 57.695 58.100 -0.132 0.000 1.244 181 Y CB 1.065 39.469 38.460 -0.093 0.000 1.187 181 Y HN 0.649 nan 8.280 nan 0.000 0.510 182 D N 0.738 121.175 120.400 0.062 0.000 2.194 182 D HA -0.046 4.605 4.640 0.017 0.000 0.204 182 D C 0.125 176.452 176.300 0.045 0.000 0.964 182 D CA 1.112 55.130 54.000 0.030 0.000 0.846 182 D CB 0.210 41.022 40.800 0.019 0.000 0.962 182 D HN 0.477 nan 8.370 nan 0.000 0.490 183 S N -0.782 114.954 115.700 0.060 0.000 2.543 183 S HA 0.608 5.089 4.470 0.017 0.000 0.274 183 S C -1.409 173.197 174.600 0.010 0.000 1.149 183 S CA -1.016 57.203 58.200 0.032 0.000 0.866 183 S CB 2.019 65.237 63.200 0.030 0.000 1.111 183 S HN -0.091 nan 8.310 nan 0.000 0.457 184 L N 1.837 123.040 121.223 -0.033 0.000 2.424 184 L HA 0.773 5.123 4.340 0.017 0.000 0.258 184 L C 0.319 177.151 176.870 -0.063 0.000 0.995 184 L CA -0.148 54.646 54.840 -0.077 0.000 0.821 184 L CB 2.138 44.107 42.059 -0.149 0.000 1.383 184 L HN 1.147 nan 8.230 nan 0.000 0.410 185 T N -2.407 112.127 114.554 -0.033 0.000 2.918 185 T HA 0.374 4.735 4.350 0.017 0.000 0.283 185 T C 1.193 175.915 174.700 0.035 0.000 1.001 185 T CA -0.124 61.985 62.100 0.016 0.000 1.041 185 T CB 0.569 69.470 68.868 0.055 0.000 1.028 185 T HN 0.375 nan 8.240 nan 0.000 0.511 186 Y N 0.752 121.077 120.300 0.042 0.000 2.151 186 Y HA -0.164 4.396 4.550 0.017 0.000 0.284 186 Y C 2.482 178.465 175.900 0.138 0.000 1.166 186 Y CA 2.095 60.242 58.100 0.078 0.000 1.163 186 Y CB -0.252 38.133 38.460 -0.125 0.000 0.974 186 Y HN 0.702 nan 8.280 nan 0.000 0.511 187 D N -0.378 120.150 120.400 0.213 0.000 2.224 187 D HA -0.124 4.526 4.640 0.017 0.000 0.205 187 D C 1.689 178.041 176.300 0.086 0.000 0.965 187 D CA 0.994 55.076 54.000 0.137 0.000 0.852 187 D CB -0.162 40.691 40.800 0.088 0.000 0.947 187 D HN 0.559 nan 8.370 nan 0.000 0.494 188 E N 0.608 120.840 120.200 0.053 0.000 2.072 188 E HA -0.101 4.259 4.350 0.017 0.000 0.191 188 E C 2.356 178.931 176.600 -0.041 0.000 0.985 188 E CA 0.482 56.874 56.400 -0.013 0.000 0.801 188 E CB 0.166 29.833 29.700 -0.055 0.000 0.750 188 E HN 0.043 nan 8.360 nan 0.000 0.452 189 V N 1.922 121.831 119.914 -0.008 0.000 2.343 189 V HA -0.266 3.865 4.120 0.017 0.000 0.247 189 V C 2.251 178.324 176.094 -0.035 0.000 1.051 189 V CA 1.291 63.555 62.300 -0.059 0.000 1.036 189 V CB -0.406 31.401 31.823 -0.027 0.000 0.654 189 V HN 0.300 nan 8.190 nan 0.000 0.451 190 I N -0.625 119.990 120.570 0.074 0.000 2.179 190 I HA -0.286 3.895 4.170 0.017 0.000 0.242 190 I C 2.385 178.515 176.117 0.022 0.000 1.088 190 I CA 2.167 63.508 61.300 0.068 0.000 1.357 190 I CB -0.805 37.276 38.000 0.135 0.000 1.051 190 I HN 0.371 nan 8.210 nan 0.000 0.409 191 M N 0.366 119.977 119.600 0.019 0.000 2.254 191 M HA -0.167 4.324 4.480 0.017 0.000 0.265 191 M C 1.956 178.248 176.300 -0.012 0.000 1.066 191 M CA 1.518 56.822 55.300 0.006 0.000 1.123 191 M CB -0.021 32.585 32.600 0.010 0.000 1.388 191 M HN 0.178 nan 8.290 nan 0.000 0.425 192 Q N -0.141 119.637 119.800 -0.036 0.000 2.444 192 Q HA 0.130 4.481 4.340 0.017 0.000 0.206 192 Q C 0.881 176.855 176.000 -0.043 0.000 0.948 192 Q CA 0.455 56.230 55.803 -0.047 0.000 0.946 192 Q CB 0.156 28.835 28.738 -0.099 0.000 1.027 192 Q HN 0.787 nan 8.270 nan 0.000 0.513 193 G N 1.541 110.315 108.800 -0.044 0.000 2.258 193 G HA2 -0.281 3.689 3.960 0.017 0.000 0.274 193 G HA3 -0.281 3.689 3.960 0.017 0.000 0.274 193 G C -0.027 174.836 174.900 -0.061 0.000 1.021 193 G CA 0.087 45.161 45.100 -0.044 0.000 0.798 193 G HN 0.277 nan 8.290 nan 0.000 0.507 194 L N 0.206 121.373 121.223 -0.094 0.000 2.305 194 L HA 0.368 4.718 4.340 0.017 0.000 0.281 194 L C 0.424 177.203 176.870 -0.153 0.000 1.085 194 L CA -0.759 54.022 54.840 -0.097 0.000 0.813 194 L CB 0.824 42.813 42.059 -0.116 0.000 1.157 194 L HN 0.062 nan 8.230 nan 0.000 0.436 195 E N 2.883 123.017 120.200 -0.110 0.000 2.180 195 E HA 0.134 4.494 4.350 0.017 0.000 0.283 195 E C 0.303 176.813 176.600 -0.150 0.000 1.061 195 E CA -0.053 56.266 56.400 -0.136 0.000 0.861 195 E CB 2.128 31.785 29.700 -0.072 0.000 1.056 195 E HN 0.413 nan 8.360 nan 0.000 0.407 196 V N 3.000 122.756 119.914 -0.262 0.000 2.950 196 V HA 0.233 4.364 4.120 0.017 0.000 0.231 196 V C 0.752 176.783 176.094 -0.106 0.000 1.205 196 V CA 0.686 62.864 62.300 -0.203 0.000 1.239 196 V CB 0.296 31.917 31.823 -0.337 0.000 1.050 196 V HN 0.538 nan 8.190 nan 0.000 0.498 197 M N 0.295 119.805 119.600 -0.151 0.000 2.667 197 M HA 0.378 4.868 4.480 0.017 0.000 0.286 197 M C -1.469 174.823 176.300 -0.014 0.000 1.270 197 M CA -0.787 54.517 55.300 0.007 0.000 0.826 197 M CB 2.311 35.014 32.600 0.171 0.000 1.743 197 M HN 0.360 nan 8.290 nan 0.000 0.460 198 D N 0.246 120.670 120.400 0.040 0.000 2.368 198 D HA 0.032 4.683 4.640 0.017 0.000 0.240 198 D C 0.335 176.683 176.300 0.080 0.000 1.169 198 D CA 0.017 54.038 54.000 0.035 0.000 0.906 198 D CB 0.882 41.704 40.800 0.036 0.000 1.187 198 D HN 0.562 nan 8.370 nan 0.000 0.435 199 T N 1.675 116.266 114.554 0.061 0.000 2.635 199 T HA -0.208 4.152 4.350 0.017 0.000 0.267 199 T C 1.950 176.733 174.700 0.138 0.000 1.040 199 T CA 2.443 64.605 62.100 0.104 0.000 1.156 199 T CB -0.537 68.367 68.868 0.059 0.000 0.863 199 T HN 0.680 nan 8.240 nan 0.000 0.430 200 A N 1.438 124.308 122.820 0.083 0.000 1.908 200 A HA 0.061 4.391 4.320 0.017 0.000 0.218 200 A C 2.666 180.334 177.584 0.140 0.000 1.181 200 A CA 2.120 54.210 52.037 0.088 0.000 0.627 200 A CB -1.200 17.819 19.000 0.031 0.000 0.818 200 A HN 0.547 nan 8.150 nan 0.000 0.445 201 A N -1.474 121.444 122.820 0.163 0.000 1.902 201 A HA -0.040 4.290 4.320 0.017 0.000 0.217 201 A C 2.041 179.763 177.584 0.230 0.000 1.181 201 A CA 1.661 53.809 52.037 0.185 0.000 0.623 201 A CB -0.708 18.401 19.000 0.181 0.000 0.818 201 A HN 0.555 nan 8.150 nan 0.000 0.443 202 F N 0.756 120.762 119.950 0.094 0.000 2.134 202 F HA -0.056 4.481 4.527 0.017 0.000 0.299 202 F C 2.602 178.462 175.800 0.101 0.000 1.097 202 F CA 0.845 58.927 58.000 0.137 0.000 1.264 202 F CB -0.537 38.542 39.000 0.132 0.000 1.001 202 F HN 0.247 nan 8.300 nan 0.000 0.479 203 A N 0.081 122.976 122.820 0.125 0.000 1.969 203 A HA -0.123 4.207 4.320 0.017 0.000 0.218 203 A C 2.244 179.782 177.584 -0.077 0.000 1.169 203 A CA 1.369 53.398 52.037 -0.014 0.000 0.635 203 A CB -1.045 17.979 19.000 0.040 0.000 0.810 203 A HN 0.440 nan 8.150 nan 0.000 0.445 204 L N -0.475 120.743 121.223 -0.008 0.000 2.093 204 L HA -0.106 4.244 4.340 0.017 0.000 0.208 204 L C 2.541 179.363 176.870 -0.080 0.000 1.085 204 L CA 2.297 57.126 54.840 -0.017 0.000 0.755 204 L CB -1.108 40.977 42.059 0.044 0.000 0.904 204 L HN 0.398 nan 8.230 nan 0.000 0.435 205 A N -0.132 122.634 122.820 -0.091 0.000 1.930 205 A HA -0.184 4.147 4.320 0.017 0.000 0.215 205 A C 2.441 179.752 177.584 -0.455 0.000 1.176 205 A CA 1.109 53.071 52.037 -0.125 0.000 0.632 205 A CB -0.503 18.524 19.000 0.045 0.000 0.819 205 A HN 0.452 nan 8.150 nan 0.000 0.445 206 R N -0.004 120.045 120.500 -0.752 0.000 2.070 206 R HA -0.184 4.166 4.340 0.017 0.000 0.233 206 R C 1.402 177.320 176.300 -0.636 0.000 1.137 206 R CA 2.002 57.379 56.100 -1.206 0.000 0.945 206 R CB -0.443 29.364 30.300 -0.822 0.000 0.845 206 R HN 0.382 nan 8.270 nan 0.000 0.430 207 D N -0.086 120.102 120.400 -0.353 0.000 2.190 207 D HA -0.115 4.536 4.640 0.017 0.000 0.200 207 D C 1.289 177.481 176.300 -0.179 0.000 0.992 207 D CA 1.554 55.426 54.000 -0.213 0.000 0.854 207 D CB -0.042 40.680 40.800 -0.130 0.000 0.936 207 D HN 0.176 nan 8.370 nan 0.000 0.462 208 S N -0.179 115.412 115.700 -0.182 0.000 2.557 208 S HA 0.009 4.489 4.470 0.017 0.000 0.223 208 S C -0.091 174.439 174.600 -0.116 0.000 0.969 208 S CA -0.248 57.884 58.200 -0.114 0.000 0.927 208 S CB 0.422 63.580 63.200 -0.071 0.000 0.806 208 S HN 0.096 nan 8.310 nan 0.000 0.489 209 D N 1.406 121.678 120.400 -0.214 0.000 2.735 209 D HA -0.181 4.470 4.640 0.017 0.000 0.235 209 D C -0.613 175.680 176.300 -0.011 0.000 1.175 209 D CA 0.177 54.079 54.000 -0.163 0.000 0.683 209 D CB -1.331 39.425 40.800 -0.073 0.000 1.008 209 D HN 0.327 nan 8.370 nan 0.000 0.416 210 L N 1.335 122.559 121.223 0.001 0.000 2.313 210 L HA 0.436 4.786 4.340 0.017 0.000 0.282 210 L C -2.013 174.974 176.870 0.196 0.000 1.092 210 L CA -1.368 53.528 54.840 0.092 0.000 0.831 210 L CB 0.802 42.903 42.059 0.069 0.000 1.159 210 L HN -0.074 nan 8.230 nan 0.000 0.442 211 P HA 0.119 nan 4.420 nan 0.000 0.266 211 P C -1.140 176.204 177.300 0.073 0.000 1.215 211 P CA -0.136 63.039 63.100 0.126 0.000 0.763 211 P CB 0.508 32.292 31.700 0.139 0.000 0.806 212 L N 4.456 125.707 121.223 0.048 0.000 2.322 212 L HA 0.574 4.924 4.340 0.017 0.000 0.279 212 L C 0.642 177.511 176.870 -0.002 0.000 1.036 212 L CA -0.340 54.520 54.840 0.033 0.000 0.807 212 L CB 1.251 43.340 42.059 0.050 0.000 1.226 212 L HN 0.270 nan 8.230 nan 0.000 0.433 213 R N 3.529 124.027 120.500 -0.004 0.000 2.472 213 R HA 0.504 4.855 4.340 0.017 0.000 0.294 213 R C -1.486 174.890 176.300 0.128 0.000 1.243 213 R CA -0.320 55.775 56.100 -0.008 0.000 1.023 213 R CB 0.204 30.409 30.300 -0.159 0.000 1.157 213 R HN 0.418 nan 8.270 nan 0.000 0.530 214 I N 7.058 127.718 120.570 0.150 0.000 2.379 214 I HA 0.315 4.496 4.170 0.017 0.000 0.290 214 I C 0.001 176.293 176.117 0.293 0.000 1.063 214 I CA -0.173 61.250 61.300 0.205 0.000 1.351 214 I CB -0.693 37.379 38.000 0.119 0.000 1.410 214 I HN 0.662 nan 8.210 nan 0.000 0.505 215 F N 3.331 123.299 119.950 0.030 0.000 2.711 215 F HA 0.871 5.407 4.527 0.016 0.000 0.313 215 F C -0.236 175.589 175.800 0.043 0.000 1.141 215 F CA -1.069 56.953 58.000 0.036 0.000 0.941 215 F CB 1.698 40.708 39.000 0.017 0.000 1.349 215 F HN 0.386 nan 8.300 nan 0.000 0.464 216 G N 1.485 110.133 108.800 -0.253 0.000 2.417 216 G HA2 0.495 4.466 3.960 0.017 0.000 0.320 216 G HA3 0.495 4.466 3.960 0.017 0.000 0.320 216 G C -0.750 173.962 174.900 -0.313 0.000 1.204 216 G CA -0.996 43.894 45.100 -0.350 0.000 0.923 216 G HN 0.760 nan 8.290 nan 0.000 0.466 217 M N 3.291 122.656 119.600 -0.392 0.000 3.435 217 M HA 0.033 4.523 4.480 0.017 0.000 0.205 217 M C 2.037 178.322 176.300 -0.026 0.000 1.324 217 M CA -0.307 54.933 55.300 -0.100 0.000 1.455 217 M CB -0.072 32.480 32.600 -0.079 0.000 1.240 217 M HN 0.706 nan 8.290 nan 0.000 0.477 218 S N -0.196 115.496 115.700 -0.014 0.000 2.351 218 S HA -0.144 4.336 4.470 0.017 0.000 0.220 218 S C 0.810 175.420 174.600 0.016 0.000 1.035 218 S CA 0.983 59.182 58.200 -0.002 0.000 1.031 218 S CB -0.098 63.108 63.200 0.012 0.000 0.928 218 S HN 0.703 nan 8.310 nan 0.000 0.433 219 E N 2.542 122.766 120.200 0.040 0.000 2.199 219 E HA 0.372 4.733 4.350 0.017 0.000 0.269 219 E C -2.956 173.675 176.600 0.053 0.000 0.899 219 E CA -3.110 53.313 56.400 0.038 0.000 0.772 219 E CB 1.590 31.313 29.700 0.039 0.000 1.155 219 E HN 0.125 nan 8.360 nan 0.000 0.408 220 P HA 0.072 nan 4.420 nan 0.000 0.264 220 P C 0.449 177.788 177.300 0.065 0.000 1.193 220 P CA 0.851 63.978 63.100 0.045 0.000 0.763 220 P CB 0.697 32.398 31.700 0.000 0.000 0.810 221 G N 1.602 110.455 108.800 0.088 0.000 2.201 221 G HA2 -0.263 3.708 3.960 0.017 0.000 0.212 221 G HA3 -0.263 3.708 3.960 0.017 0.000 0.212 221 G C 0.789 175.738 174.900 0.082 0.000 0.994 221 G CA 0.056 45.208 45.100 0.087 0.000 0.644 221 G HN 0.358 nan 8.290 nan 0.000 0.508 222 V N 1.279 121.253 119.914 0.100 0.000 2.407 222 V HA -0.067 4.063 4.120 0.017 0.000 0.248 222 V C 2.726 178.841 176.094 0.035 0.000 1.055 222 V CA 2.110 64.472 62.300 0.105 0.000 1.049 222 V CB -0.552 31.395 31.823 0.207 0.000 0.662 222 V HN 0.473 nan 8.190 nan 0.000 0.455 223 L N -0.616 120.634 121.223 0.044 0.000 1.989 223 L HA -0.195 4.156 4.340 0.017 0.000 0.211 223 L C 2.533 179.360 176.870 -0.071 0.000 1.071 223 L CA 1.753 56.564 54.840 -0.049 0.000 0.749 223 L CB -0.374 41.694 42.059 0.015 0.000 0.890 223 L HN 0.314 nan 8.230 nan 0.000 0.431 224 L N 0.062 121.270 121.223 -0.025 0.000 1.989 224 L HA -0.291 4.060 4.340 0.017 0.000 0.211 224 L C 2.745 179.591 176.870 -0.039 0.000 1.071 224 L CA 1.874 56.682 54.840 -0.053 0.000 0.749 224 L CB -0.759 41.316 42.059 0.027 0.000 0.890 224 L HN 0.343 nan 8.230 nan 0.000 0.431 225 R N -0.402 120.125 120.500 0.045 0.000 2.103 225 R HA -0.197 4.153 4.340 0.017 0.000 0.242 225 R C 2.237 178.569 176.300 0.054 0.000 1.142 225 R CA 1.802 57.955 56.100 0.090 0.000 0.960 225 R CB -0.331 30.014 30.300 0.074 0.000 0.858 225 R HN 0.419 nan 8.270 nan 0.000 0.439 226 I N 0.754 121.309 120.570 -0.026 0.000 2.226 226 I HA -0.291 3.889 4.170 0.017 0.000 0.245 226 I C 2.182 178.306 176.117 0.011 0.000 1.100 226 I CA 1.192 62.459 61.300 -0.055 0.000 1.374 226 I CB -0.286 37.580 38.000 -0.224 0.000 1.057 226 I HN 0.185 nan 8.210 nan 0.000 0.413 227 L N -0.011 121.176 121.223 -0.061 0.000 2.129 227 L HA -0.244 4.106 4.340 0.017 0.000 0.212 227 L C 1.711 178.571 176.870 -0.016 0.000 1.087 227 L CA 1.180 55.993 54.840 -0.045 0.000 0.757 227 L CB -0.810 41.114 42.059 -0.225 0.000 0.896 227 L HN 0.420 nan 8.230 nan 0.000 0.434 228 H N -0.449 118.661 119.070 0.067 0.000 2.610 228 H HA 0.193 4.760 4.556 0.018 0.000 0.302 228 H C 1.536 176.887 175.328 0.039 0.000 1.063 228 H CA 0.634 56.706 56.048 0.041 0.000 1.159 228 H CB 0.224 30.003 29.762 0.027 0.000 1.427 228 H HN 0.409 nan 8.280 nan 0.000 0.553 229 G N 0.345 109.244 108.800 0.164 0.000 2.268 229 G HA2 -0.308 3.662 3.960 0.017 0.000 0.240 229 G HA3 -0.308 3.662 3.960 0.017 0.000 0.240 229 G C 0.821 175.784 174.900 0.106 0.000 1.010 229 G CA 0.129 45.300 45.100 0.118 0.000 0.618 229 G HN 0.718 nan 8.290 nan 0.000 0.516 230 A N -0.040 122.839 122.820 0.098 0.000 2.603 230 A HA 0.421 4.751 4.320 0.017 0.000 0.235 230 A C 0.686 178.303 177.584 0.055 0.000 1.035 230 A CA 1.434 53.512 52.037 0.068 0.000 0.755 230 A CB 0.225 19.264 19.000 0.064 0.000 0.954 230 A HN 0.652 nan 8.150 nan 0.000 0.511 231 Q N 1.589 121.417 119.800 0.047 0.000 2.963 231 Q HA 0.519 4.870 4.340 0.017 0.000 0.262 231 Q C -0.823 175.198 176.000 0.036 0.000 1.318 231 Q CA 0.446 56.274 55.803 0.041 0.000 1.089 231 Q CB -0.288 28.472 28.738 0.037 0.000 1.424 231 Q HN 0.612 nan 8.270 nan 0.000 0.560 232 I N 0.561 121.151 120.570 0.033 0.000 2.460 232 I HA 0.634 4.814 4.170 0.017 0.000 0.298 232 I C 1.049 177.214 176.117 0.081 0.000 0.989 232 I CA -0.291 61.044 61.300 0.058 0.000 1.173 232 I CB 1.621 39.664 38.000 0.072 0.000 1.338 232 I HN 0.641 nan 8.210 nan 0.000 0.456 233 G N 4.590 113.453 108.800 0.105 0.000 2.552 233 G HA2 -0.208 3.763 3.960 0.017 0.000 0.265 233 G HA3 -0.208 3.763 3.960 0.017 0.000 0.265 233 G C -0.230 174.702 174.900 0.053 0.000 1.234 233 G CA -0.246 44.925 45.100 0.117 0.000 0.944 233 G HN 0.600 nan 8.290 nan 0.000 0.568 234 T N 1.257 115.850 114.554 0.065 0.000 2.885 234 T HA 0.601 4.961 4.350 0.017 0.000 0.285 234 T C -0.423 174.298 174.700 0.036 0.000 1.019 234 T CA -0.512 61.611 62.100 0.040 0.000 1.010 234 T CB 1.774 70.666 68.868 0.041 0.000 1.022 234 T HN 0.761 nan 8.240 nan 0.000 0.466 235 L N 3.788 125.023 121.223 0.021 0.000 2.322 235 L HA 0.703 5.054 4.340 0.017 0.000 0.281 235 L C -1.131 175.727 176.870 -0.019 0.000 1.014 235 L CA -0.676 54.169 54.840 0.009 0.000 0.815 235 L CB 1.425 43.501 42.059 0.029 0.000 1.247 235 L HN 0.428 nan 8.230 nan 0.000 0.421 236 V N 5.436 125.317 119.914 -0.054 0.000 2.495 236 V HA 0.662 4.792 4.120 0.017 0.000 0.298 236 V C -0.375 175.623 176.094 -0.159 0.000 1.031 236 V CA -0.467 61.736 62.300 -0.163 0.000 0.871 236 V CB 1.784 33.449 31.823 -0.262 0.000 0.988 236 V HN 0.914 nan 8.190 nan 0.000 0.432 237 Q N 2.486 122.211 119.800 -0.126 0.000 2.849 237 Q HA 0.514 4.864 4.340 0.017 0.000 0.267 237 Q C -0.529 175.552 176.000 0.135 0.000 0.957 237 Q CA 0.204 56.058 55.803 0.086 0.000 0.856 237 Q CB 1.844 30.633 28.738 0.086 0.000 1.740 237 Q HN 1.622 nan 8.270 nan 0.000 0.441 238 G N 1.520 110.435 108.800 0.192 0.000 2.730 238 G HA2 -0.168 3.802 3.960 0.017 0.000 0.686 238 G HA3 -0.168 3.802 3.960 0.017 0.000 0.686 238 G C -0.540 174.449 174.900 0.147 0.000 1.343 238 G CA -0.074 45.102 45.100 0.126 0.000 0.826 238 G HN 0.607 nan 8.290 nan 0.000 0.582 239 R N 0.029 120.577 120.500 0.081 0.000 2.535 239 R HA 0.279 4.629 4.340 0.017 0.000 0.323 239 R C 1.707 178.036 176.300 0.047 0.000 0.979 239 R CA 0.426 56.562 56.100 0.060 0.000 1.120 239 R CB 0.474 30.783 30.300 0.015 0.000 1.306 239 R HN 0.851 nan 8.270 nan 0.000 0.540 240 S N 0.000 115.727 115.700 0.045 0.000 2.498 240 S HA 0.000 4.480 4.470 0.017 0.000 0.327 240 S CA 0.000 58.220 58.200 0.034 0.000 1.107 240 S CB 0.000 63.217 63.200 0.028 0.000 0.593 240 S HN 0.000 nan 8.310 nan 0.000 0.517