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 2hcy_1_A DATA FIRST_RESID 1 DATA SEQUENCE SIPETQKGVI FYESHGKLEY KDIPVPKPKA NELLINVKYS GVCHTDLHAW DATA SEQUENCE HGDWPLPVKL PLVGGHEGAG VVVGMGENVK GWKIGDYAGI KWLNGSCMAC DATA SEQUENCE EYCELGNESN CPHADLSGYT HDGSFQQYAT ADAVQAAHIP QGTDLAQVAP DATA SEQUENCE ILCAGITVYK ALKSANLMAG HWVAISGAAG GLGSLAVQYA KAMGYRVLGI DATA SEQUENCE DGGEGKEELF RSIGGEVFID FTKEKDIVGA VLKATDGGAH GVINVSVSEA DATA SEQUENCE AIEASTRYVR ANGTTVLVGM PAGAKCCSDV FNQVVKSISI VGSYVGNRAD DATA SEQUENCE TREALDFFAR GLVKSPIKVV GLSTLPEIYE KMEKGQIVGR YVVDTSK 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 0.000 174.594 174.600 -0.010 0.000 1.055 1 S CA 0.000 58.203 58.200 0.006 0.000 1.107 1 S CB 0.000 63.201 63.200 0.002 0.000 0.593 2 I N 4.310 124.858 120.570 -0.038 0.000 2.505 2 I HA 0.274 4.444 4.170 -0.000 0.000 0.287 2 I C -1.837 174.167 176.117 -0.188 0.000 1.104 2 I CA -1.196 60.030 61.300 -0.123 0.000 1.387 2 I CB 0.451 38.379 38.000 -0.120 0.000 1.404 2 I HN 0.398 nan 8.210 nan 0.000 0.528 3 P HA 0.168 nan 4.420 nan 0.000 0.276 3 P C 0.045 177.202 177.300 -0.239 0.000 1.252 3 P CA -0.358 62.618 63.100 -0.207 0.000 0.802 3 P CB 1.274 32.875 31.700 -0.165 0.000 1.035 4 E N -1.122 118.988 120.200 -0.149 0.000 2.364 4 E HA 0.067 4.417 4.350 -0.000 0.000 0.196 4 E C -0.266 176.267 176.600 -0.111 0.000 0.990 4 E CA 0.561 56.886 56.400 -0.124 0.000 0.886 4 E CB 0.396 30.047 29.700 -0.081 0.000 0.866 4 E HN 0.464 nan 8.360 nan 0.000 0.493 5 T N 0.160 114.654 114.554 -0.101 0.000 2.900 5 T HA 0.440 4.790 4.350 -0.000 0.000 0.295 5 T C -1.046 173.622 174.700 -0.054 0.000 1.044 5 T CA -0.893 61.164 62.100 -0.070 0.000 0.995 5 T CB 1.903 70.741 68.868 -0.050 0.000 1.072 5 T HN 0.090 nan 8.240 nan 0.000 0.473 6 Q N 0.271 120.052 119.800 -0.031 0.000 2.648 6 Q HA 0.746 5.085 4.340 -0.000 0.000 0.300 6 Q C -1.868 174.108 176.000 -0.040 0.000 0.954 6 Q CA -1.353 54.460 55.803 0.017 0.000 0.757 6 Q CB 1.362 30.171 28.738 0.118 0.000 1.482 6 Q HN 0.236 nan 8.270 nan 0.000 0.437 7 K N -0.182 120.187 120.400 -0.051 0.000 2.138 7 K HA 0.850 5.170 4.320 -0.000 0.000 0.263 7 K C -0.592 175.959 176.600 -0.082 0.000 0.965 7 K CA 0.073 56.244 56.287 -0.193 0.000 0.868 7 K CB 1.921 34.249 32.500 -0.287 0.000 1.083 7 K HN 0.768 nan 8.250 nan 0.000 0.443 8 G N -0.039 108.691 108.800 -0.118 0.000 2.692 8 G HA2 0.475 4.435 3.960 -0.000 0.000 0.291 8 G HA3 0.475 4.435 3.960 -0.000 0.000 0.291 8 G C -1.582 173.349 174.900 0.052 0.000 1.423 8 G CA -0.667 44.448 45.100 0.025 0.000 0.843 8 G HN 0.338 nan 8.290 nan 0.000 0.486 9 V N 1.342 121.343 119.914 0.145 0.000 2.350 9 V HA 0.545 4.664 4.120 -0.000 0.000 0.276 9 V C -0.008 176.184 176.094 0.163 0.000 1.028 9 V CA -0.450 61.932 62.300 0.137 0.000 0.860 9 V CB 0.833 32.685 31.823 0.049 0.000 0.990 9 V HN 0.632 nan 8.190 nan 0.000 0.453 10 I N 5.856 126.510 120.570 0.140 0.000 2.785 10 I HA 0.751 4.921 4.170 -0.000 0.000 0.302 10 I C -1.194 175.066 176.117 0.239 0.000 1.069 10 I CA -0.816 60.537 61.300 0.087 0.000 1.045 10 I CB 2.090 40.058 38.000 -0.053 0.000 1.236 10 I HN 0.647 nan 8.210 nan 0.000 0.429 11 F N 4.114 124.080 119.950 0.027 0.000 2.613 11 F HA 0.542 5.069 4.527 -0.000 0.000 0.314 11 F C -1.293 174.556 175.800 0.081 0.000 1.075 11 F CA -0.701 57.406 58.000 0.177 0.000 0.945 11 F CB 0.746 39.913 39.000 0.278 0.000 1.310 11 F HN 0.362 nan 8.300 nan 0.000 0.467 12 Y N -0.548 119.866 120.300 0.190 0.000 2.483 12 Y HA 0.366 4.916 4.550 -0.000 0.000 0.258 12 Y C -0.339 175.619 175.900 0.096 0.000 1.083 12 Y CA -0.054 58.078 58.100 0.053 0.000 1.283 12 Y CB 0.549 39.045 38.460 0.060 0.000 1.178 12 Y HN 0.592 nan 8.280 nan 0.000 0.515 13 E N -1.099 119.327 120.200 0.378 0.000 2.317 13 E HA 0.420 4.770 4.350 -0.000 0.000 0.270 13 E C -0.684 176.177 176.600 0.436 0.000 0.885 13 E CA -0.921 55.658 56.400 0.299 0.000 0.760 13 E CB 1.284 31.114 29.700 0.216 0.000 1.227 13 E HN -0.157 nan 8.360 nan 0.000 0.434 14 S N 2.532 118.425 115.700 0.320 0.000 2.563 14 S HA -0.048 4.422 4.470 -0.000 0.000 0.294 14 S C 0.452 175.130 174.600 0.130 0.000 1.279 14 S CA 0.130 58.498 58.200 0.279 0.000 1.069 14 S CB -0.120 63.160 63.200 0.134 0.000 0.828 14 S HN 0.761 nan 8.310 nan 0.000 0.497 15 H N -0.438 118.429 119.070 -0.339 0.000 3.631 15 H HA -0.162 4.394 4.556 -0.000 0.000 0.202 15 H C 0.919 176.060 175.328 -0.313 0.000 1.029 15 H CA 1.214 56.730 56.048 -0.887 0.000 1.208 15 H CB -1.352 28.009 29.762 -0.668 0.000 1.124 15 H HN 0.848 nan 8.280 nan 0.000 0.329 16 G N 0.776 109.778 108.800 0.338 0.000 2.583 16 G HA2 0.292 4.252 3.960 -0.000 0.000 0.275 16 G HA3 0.292 4.252 3.960 -0.000 0.000 0.275 16 G C -0.071 175.203 174.900 0.623 0.000 1.342 16 G CA -0.047 45.305 45.100 0.420 0.000 1.030 16 G HN 0.488 nan 8.290 nan 0.000 0.520 17 K N -0.407 120.251 120.400 0.430 0.000 2.383 17 K HA 0.259 4.579 4.320 -0.000 0.000 0.286 17 K C -0.444 176.348 176.600 0.321 0.000 1.051 17 K CA -0.311 56.189 56.287 0.355 0.000 0.974 17 K CB 0.685 33.318 32.500 0.221 0.000 0.968 17 K HN 0.177 nan 8.250 nan 0.000 0.475 18 L N 4.064 125.377 121.223 0.151 0.000 2.515 18 L HA 0.076 4.415 4.340 -0.000 0.000 0.281 18 L C -0.136 176.782 176.870 0.081 0.000 1.131 18 L CA 0.190 55.029 54.840 -0.002 0.000 0.905 18 L CB -0.024 41.832 42.059 -0.339 0.000 1.246 18 L HN 0.681 nan 8.230 nan 0.000 0.463 19 E N 2.936 123.235 120.200 0.165 0.000 2.115 19 E HA 0.116 4.466 4.350 -0.000 0.000 0.282 19 E C -1.055 175.635 176.600 0.150 0.000 0.987 19 E CA -0.598 55.899 56.400 0.162 0.000 0.797 19 E CB 1.079 30.899 29.700 0.200 0.000 1.086 19 E HN 0.322 nan 8.360 nan 0.000 0.397 20 Y N 5.672 125.983 120.300 0.018 0.000 2.504 20 Y HA 0.174 4.724 4.550 -0.000 0.000 0.351 20 Y C -0.421 175.492 175.900 0.021 0.000 0.988 20 Y CA -0.157 57.945 58.100 0.004 0.000 1.239 20 Y CB 0.008 38.449 38.460 -0.030 0.000 1.128 20 Y HN 0.415 nan 8.280 nan 0.000 0.525 21 K N 2.329 122.519 120.400 -0.351 0.000 2.571 21 K HA 0.449 4.769 4.320 -0.000 0.000 0.289 21 K C -1.888 174.565 176.600 -0.245 0.000 1.028 21 K CA -1.155 54.997 56.287 -0.225 0.000 0.895 21 K CB 1.102 33.577 32.500 -0.040 0.000 1.534 21 K HN 0.259 nan 8.250 nan 0.000 0.421 22 D N 1.413 121.727 120.400 -0.144 0.000 2.325 22 D HA 0.311 4.951 4.640 -0.000 0.000 0.251 22 D C -0.322 175.943 176.300 -0.058 0.000 1.196 22 D CA -0.216 53.720 54.000 -0.107 0.000 0.866 22 D CB 0.471 41.227 40.800 -0.074 0.000 1.101 22 D HN 0.480 nan 8.370 nan 0.000 0.476 23 I N -0.560 119.976 120.570 -0.056 0.000 3.023 23 I HA 0.718 4.888 4.170 -0.000 0.000 0.312 23 I C -2.617 173.479 176.117 -0.035 0.000 1.056 23 I CA -2.955 58.326 61.300 -0.032 0.000 1.033 23 I CB 1.803 39.785 38.000 -0.030 0.000 1.233 23 I HN 0.024 nan 8.210 nan 0.000 0.462 24 P HA 0.151 nan 4.420 nan 0.000 0.272 24 P C -0.659 176.613 177.300 -0.047 0.000 1.223 24 P CA -0.257 62.816 63.100 -0.045 0.000 0.784 24 P CB 0.758 32.432 31.700 -0.043 0.000 0.923 25 V N 4.262 124.131 119.914 -0.075 0.000 2.461 25 V HA 0.240 4.360 4.120 -0.000 0.000 0.275 25 V C -1.834 174.221 176.094 -0.065 0.000 1.047 25 V CA -1.248 61.000 62.300 -0.086 0.000 0.955 25 V CB 0.421 32.106 31.823 -0.230 0.000 0.988 25 V HN 0.601 nan 8.190 nan 0.000 0.471 26 P HA 0.255 nan 4.420 nan 0.000 0.279 26 P C -0.572 176.710 177.300 -0.030 0.000 1.239 26 P CA -0.618 62.463 63.100 -0.032 0.000 0.789 26 P CB 0.618 32.307 31.700 -0.019 0.000 0.933 27 K N 3.872 124.251 120.400 -0.035 0.000 2.322 27 K HA 0.226 4.546 4.320 -0.000 0.000 0.283 27 K C -2.055 174.535 176.600 -0.016 0.000 1.042 27 K CA -1.702 54.568 56.287 -0.029 0.000 0.958 27 K CB 0.070 32.551 32.500 -0.031 0.000 0.984 27 K HN 0.362 nan 8.250 nan 0.000 0.473 28 P HA 0.063 nan 4.420 nan 0.000 0.271 28 P C -0.828 176.468 177.300 -0.008 0.000 1.218 28 P CA 0.029 63.124 63.100 -0.008 0.000 0.780 28 P CB 0.827 32.515 31.700 -0.020 0.000 0.901 29 K N 0.970 121.369 120.400 -0.000 0.000 2.117 29 K HA 0.352 4.672 4.320 -0.000 0.000 0.240 29 K C 1.645 178.243 176.600 -0.003 0.000 1.031 29 K CA -0.353 55.933 56.287 -0.000 0.000 0.909 29 K CB 0.281 32.786 32.500 0.008 0.000 1.097 29 K HN 0.371 nan 8.250 nan 0.000 0.492 30 A N 1.431 124.251 122.820 0.001 0.000 1.978 30 A HA -0.191 4.129 4.320 -0.000 0.000 0.220 30 A C 1.471 179.059 177.584 0.007 0.000 1.170 30 A CA 1.977 54.017 52.037 0.005 0.000 0.636 30 A CB -0.640 18.365 19.000 0.007 0.000 0.810 30 A HN 0.855 nan 8.150 nan 0.000 0.448 31 N N -0.183 118.519 118.700 0.004 0.000 2.353 31 N HA 0.010 4.749 4.740 -0.000 0.000 0.185 31 N C -0.046 175.451 175.510 -0.022 0.000 1.098 31 N CA 0.183 53.236 53.050 0.004 0.000 0.872 31 N CB 0.117 38.610 38.487 0.010 0.000 0.970 31 N HN 0.598 nan 8.380 nan 0.000 0.467 32 E N 0.520 120.696 120.200 -0.039 0.000 2.221 32 E HA 0.467 4.817 4.350 -0.000 0.000 0.268 32 E C -0.474 176.045 176.600 -0.135 0.000 0.933 32 E CA -0.824 55.526 56.400 -0.084 0.000 0.809 32 E CB 2.373 32.050 29.700 -0.039 0.000 1.190 32 E HN 0.036 nan 8.360 nan 0.000 0.406 33 L N 1.663 122.747 121.223 -0.233 0.000 2.421 33 L HA 0.354 4.693 4.340 -0.000 0.000 0.263 33 L C -0.494 176.285 176.870 -0.153 0.000 1.122 33 L CA -0.925 53.750 54.840 -0.274 0.000 0.804 33 L CB 0.359 42.099 42.059 -0.531 0.000 1.150 33 L HN 0.263 nan 8.230 nan 0.000 0.457 34 L N 2.683 123.844 121.223 -0.103 0.000 2.287 34 L HA 0.537 4.877 4.340 -0.000 0.000 0.287 34 L C -0.689 176.166 176.870 -0.026 0.000 1.022 34 L CA 0.056 54.881 54.840 -0.026 0.000 0.814 34 L CB 1.094 43.164 42.059 0.020 0.000 1.217 34 L HN 0.320 nan 8.230 nan 0.000 0.420 35 I N 4.930 125.486 120.570 -0.024 0.000 2.389 35 I HA 0.316 4.486 4.170 -0.000 0.000 0.288 35 I C 0.154 176.221 176.117 -0.083 0.000 0.999 35 I CA -0.263 60.999 61.300 -0.064 0.000 1.129 35 I CB 1.514 39.449 38.000 -0.108 0.000 1.288 35 I HN 0.618 nan 8.210 nan 0.000 0.444 36 N N 6.383 124.981 118.700 -0.170 0.000 2.415 36 N HA 0.216 4.956 4.740 -0.000 0.000 0.250 36 N C -0.879 174.419 175.510 -0.353 0.000 1.127 36 N CA -0.440 52.311 53.050 -0.498 0.000 0.945 36 N CB 0.718 38.939 38.487 -0.444 0.000 1.196 36 N HN 0.294 nan 8.380 nan 0.000 0.499 37 V N 4.816 124.532 119.914 -0.330 0.000 2.488 37 V HA 0.085 4.205 4.120 -0.000 0.000 0.277 37 V C 1.121 177.064 176.094 -0.251 0.000 1.046 37 V CA -0.127 62.046 62.300 -0.212 0.000 0.986 37 V CB 1.314 33.064 31.823 -0.122 0.000 0.989 37 V HN 0.699 nan 8.190 nan 0.000 0.475 38 K N 3.320 123.575 120.400 -0.242 0.000 2.240 38 K HA 0.207 4.527 4.320 -0.000 0.000 0.202 38 K C -0.378 175.822 176.600 -0.667 0.000 1.053 38 K CA 0.985 57.028 56.287 -0.407 0.000 0.973 38 K CB 0.390 32.711 32.500 -0.299 0.000 0.924 38 K HN 0.624 nan 8.250 nan 0.000 0.477 39 Y N 0.309 120.570 120.300 -0.065 0.000 2.329 39 Y HA 0.287 4.837 4.550 -0.000 0.000 0.328 39 Y C -0.223 175.674 175.900 -0.005 0.000 0.992 39 Y CA -0.781 57.303 58.100 -0.026 0.000 1.151 39 Y CB 2.053 40.495 38.460 -0.030 0.000 1.150 39 Y HN -0.202 nan 8.280 nan 0.000 0.450 40 S N 2.269 118.067 115.700 0.164 0.000 2.499 40 S HA 0.676 5.146 4.470 -0.000 0.000 0.279 40 S C 0.387 175.114 174.600 0.212 0.000 1.219 40 S CA -0.475 57.833 58.200 0.180 0.000 1.062 40 S CB 0.446 63.807 63.200 0.268 0.000 0.978 40 S HN 0.909 nan 8.310 nan 0.000 0.489 41 G N 2.404 111.292 108.800 0.146 0.000 2.539 41 G HA2 0.480 4.440 3.960 -0.000 0.000 0.258 41 G HA3 0.480 4.440 3.960 -0.000 0.000 0.258 41 G C -0.790 174.242 174.900 0.219 0.000 1.202 41 G CA -0.463 44.719 45.100 0.137 0.000 0.851 41 G HN 0.727 nan 8.290 nan 0.000 0.556 42 V N 0.708 120.749 119.914 0.212 0.000 2.370 42 V HA 0.307 4.427 4.120 -0.000 0.000 0.279 42 V C 0.308 176.520 176.094 0.197 0.000 1.029 42 V CA -0.957 61.509 62.300 0.276 0.000 0.870 42 V CB 0.857 32.755 31.823 0.124 0.000 0.984 42 V HN 0.880 nan 8.190 nan 0.000 0.451 43 C N 4.033 123.441 119.300 0.181 0.000 2.366 43 C HA 0.451 4.910 4.460 -0.000 0.000 0.345 43 C C 1.891 176.999 174.990 0.196 0.000 1.209 43 C CA -0.216 58.886 59.018 0.140 0.000 2.050 43 C CB 0.497 28.242 27.740 0.007 0.000 2.359 43 C HN 1.068 nan 8.230 nan 0.000 0.527 44 H N 1.608 120.728 119.070 0.084 0.000 2.422 44 H HA -0.098 4.457 4.556 -0.000 0.000 0.298 44 H C 1.969 177.216 175.328 -0.134 0.000 1.098 44 H CA 2.728 58.750 56.048 -0.044 0.000 1.315 44 H CB 0.329 30.057 29.762 -0.056 0.000 1.382 44 H HN 0.860 nan 8.280 nan 0.000 0.523 45 T N 0.319 115.006 114.554 0.223 0.000 2.680 45 T HA -0.228 4.122 4.350 -0.000 0.000 0.268 45 T C 1.374 176.095 174.700 0.034 0.000 1.033 45 T CA 1.724 63.930 62.100 0.176 0.000 1.152 45 T CB -0.322 68.618 68.868 0.121 0.000 0.859 45 T HN 0.520 nan 8.240 nan 0.000 0.452 46 D N 0.472 120.986 120.400 0.189 0.000 2.178 46 D HA -0.043 4.596 4.640 -0.000 0.000 0.201 46 D C 2.028 178.241 176.300 -0.145 0.000 0.980 46 D CA 0.569 54.718 54.000 0.247 0.000 0.842 46 D CB -0.288 40.870 40.800 0.597 0.000 0.948 46 D HN 0.236 nan 8.370 nan 0.000 0.472 47 L N 1.101 122.033 121.223 -0.485 0.000 2.005 47 L HA -0.138 4.202 4.340 -0.000 0.000 0.207 47 L C 2.210 178.642 176.870 -0.730 0.000 1.072 47 L CA 1.753 56.035 54.840 -0.929 0.000 0.744 47 L CB -0.851 40.606 42.059 -1.003 0.000 0.895 47 L HN 0.042 nan 8.230 nan 0.000 0.433 48 H N -0.209 118.572 119.070 -0.481 0.000 2.357 48 H HA -0.180 4.376 4.556 -0.000 0.000 0.296 48 H C 2.101 177.075 175.328 -0.590 0.000 1.108 48 H CA 1.557 57.241 56.048 -0.606 0.000 1.273 48 H CB -0.710 28.456 29.762 -0.995 0.000 1.367 48 H HN 0.507 nan 8.280 nan 0.000 0.498 49 A N 0.658 123.305 122.820 -0.289 0.000 1.855 49 A HA -0.185 4.135 4.320 -0.000 0.000 0.215 49 A C 2.378 179.941 177.584 -0.035 0.000 1.191 49 A CA 1.404 53.400 52.037 -0.069 0.000 0.613 49 A CB -1.180 17.924 19.000 0.174 0.000 0.829 49 A HN 0.541 nan 8.150 nan 0.000 0.442 50 W N 0.630 121.699 121.300 -0.385 0.000 2.350 50 W HA -0.178 4.482 4.660 -0.000 0.000 0.289 50 W C 1.866 178.133 176.519 -0.420 0.000 1.215 50 W CA 1.929 58.883 57.345 -0.651 0.000 1.236 50 W CB -0.521 28.439 29.460 -0.834 0.000 1.130 50 W HN 0.530 nan 8.180 nan 0.000 0.541 51 H N -0.644 118.067 119.070 -0.598 0.000 2.502 51 H HA 0.187 4.743 4.556 -0.000 0.000 0.283 51 H C 2.053 177.181 175.328 -0.333 0.000 1.015 51 H CA 1.017 56.616 56.048 -0.748 0.000 1.298 51 H CB -0.544 28.870 29.762 -0.580 0.000 1.411 51 H HN 0.117 nan 8.280 nan 0.000 0.556 52 G N 0.933 109.681 108.800 -0.086 0.000 2.149 52 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.235 52 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.235 52 G C 0.600 175.514 174.900 0.024 0.000 1.018 52 G CA 0.516 45.612 45.100 -0.006 0.000 0.728 52 G HN 0.346 nan 8.290 nan 0.000 0.508 53 D N -0.951 119.419 120.400 -0.051 0.000 2.264 53 D HA 0.022 4.662 4.640 -0.000 0.000 0.208 53 D C 0.862 177.269 176.300 0.178 0.000 0.966 53 D CA 0.910 54.897 54.000 -0.022 0.000 0.864 53 D CB 0.134 40.845 40.800 -0.149 0.000 0.933 53 D HN 0.558 nan 8.370 nan 0.000 0.499 54 W N 0.266 121.638 121.300 0.120 0.000 2.689 54 W HA 0.291 4.950 4.660 -0.000 0.000 0.340 54 W C -1.265 175.329 176.519 0.125 0.000 1.060 54 W CA -2.607 54.800 57.345 0.102 0.000 1.218 54 W CB -0.155 29.383 29.460 0.130 0.000 1.410 54 W HN -0.238 nan 8.180 nan 0.000 0.528 55 P HA -0.181 nan 4.420 nan 0.000 0.218 55 P C 0.416 177.837 177.300 0.202 0.000 1.152 55 P CA 1.434 64.641 63.100 0.180 0.000 0.857 55 P CB 0.615 32.371 31.700 0.094 0.000 0.787 56 L N 1.713 123.104 121.223 0.280 0.000 2.305 56 L HA 0.298 4.638 4.340 -0.000 0.000 0.281 56 L C -1.908 175.195 176.870 0.387 0.000 1.085 56 L CA -2.062 52.957 54.840 0.299 0.000 0.813 56 L CB 0.707 42.940 42.059 0.289 0.000 1.157 56 L HN -0.061 nan 8.230 nan 0.000 0.436 57 P HA 0.154 nan 4.420 nan 0.000 0.278 57 P C -0.441 176.903 177.300 0.074 0.000 1.238 57 P CA -0.392 62.790 63.100 0.136 0.000 0.794 57 P CB 1.234 32.986 31.700 0.088 0.000 0.955 58 V N 0.064 119.880 119.914 -0.164 0.000 3.489 58 V HA 0.318 4.438 4.120 -0.000 0.000 0.297 58 V C 0.476 176.495 176.094 -0.126 0.000 1.071 58 V CA -0.657 61.446 62.300 -0.329 0.000 1.074 58 V CB -0.053 31.493 31.823 -0.461 0.000 1.188 58 V HN 0.484 nan 8.190 nan 0.000 0.458 59 K N 1.084 121.404 120.400 -0.134 0.000 2.285 59 K HA 0.526 4.846 4.320 -0.000 0.000 0.286 59 K C -1.161 175.314 176.600 -0.207 0.000 1.072 59 K CA -0.424 55.789 56.287 -0.123 0.000 0.913 59 K CB 0.326 32.764 32.500 -0.102 0.000 1.067 59 K HN 0.700 nan 8.250 nan 0.000 0.479 60 L N 6.602 127.719 121.223 -0.176 0.000 2.322 60 L HA 0.477 4.817 4.340 -0.000 0.000 0.281 60 L C -1.795 174.950 176.870 -0.208 0.000 1.014 60 L CA -2.162 52.537 54.840 -0.235 0.000 0.815 60 L CB 1.459 43.439 42.059 -0.131 0.000 1.247 60 L HN 0.641 nan 8.230 nan 0.000 0.421 61 P HA 0.274 nan 4.420 nan 0.000 0.279 61 P C -1.138 175.837 177.300 -0.541 0.000 1.239 61 P CA -0.556 62.175 63.100 -0.614 0.000 0.789 61 P CB 1.843 32.845 31.700 -1.164 0.000 0.933 62 L N 3.911 124.709 121.223 -0.710 0.000 2.307 62 L HA 0.317 4.656 4.340 -0.000 0.000 0.284 62 L C -0.649 175.993 176.870 -0.381 0.000 1.023 62 L CA -0.714 53.800 54.840 -0.543 0.000 0.810 62 L CB 1.693 43.403 42.059 -0.581 0.000 1.231 62 L HN 0.116 nan 8.230 nan 0.000 0.423 63 V N 5.968 125.792 119.914 -0.150 0.000 2.368 63 V HA 0.561 4.680 4.120 -0.000 0.000 0.266 63 V C 1.052 177.204 176.094 0.096 0.000 1.045 63 V CA -0.125 62.190 62.300 0.024 0.000 0.899 63 V CB 0.319 32.156 31.823 0.024 0.000 1.006 63 V HN 0.942 nan 8.190 nan 0.000 0.470 64 G N 3.060 112.019 108.800 0.266 0.000 2.553 64 G HA2 0.605 4.565 3.960 -0.000 0.000 0.278 64 G HA3 0.605 4.565 3.960 -0.000 0.000 0.278 64 G C 0.301 174.954 174.900 -0.412 0.000 1.349 64 G CA 0.041 45.260 45.100 0.198 0.000 1.037 64 G HN 1.656 nan 8.290 nan 0.000 0.508 65 G N -1.632 106.711 108.800 -0.761 0.000 2.911 65 G HA2 0.309 4.268 3.960 -0.000 0.000 0.686 65 G HA3 0.309 4.268 3.960 -0.000 0.000 0.686 65 G C -0.174 174.569 174.900 -0.261 0.000 1.136 65 G CA 0.348 44.613 45.100 -1.392 0.000 0.764 65 G HN 1.933 nan 8.290 nan 0.000 0.626 66 H N -0.290 118.654 119.070 -0.211 0.000 3.394 66 H HA 0.264 4.819 4.556 -0.000 0.000 0.256 66 H C -0.009 175.343 175.328 0.041 0.000 1.180 66 H CA 0.306 56.362 56.048 0.013 0.000 1.064 66 H CB 0.406 30.320 29.762 0.254 0.000 1.854 66 H HN 0.553 nan 8.280 nan 0.000 0.731 67 E N 1.665 121.767 120.200 -0.163 0.000 3.351 67 E HA 0.305 4.655 4.350 -0.000 0.000 0.220 67 E C -0.030 176.558 176.600 -0.019 0.000 1.150 67 E CA -0.554 55.797 56.400 -0.083 0.000 1.359 67 E CB 1.035 30.676 29.700 -0.099 0.000 1.365 67 E HN 0.456 nan 8.360 nan 0.000 0.434 68 G N 0.959 109.750 108.800 -0.015 0.000 2.327 68 G HA2 0.475 4.435 3.960 -0.000 0.000 0.302 68 G HA3 0.475 4.435 3.960 -0.000 0.000 0.302 68 G C -0.376 174.516 174.900 -0.014 0.000 1.113 68 G CA -0.341 44.753 45.100 -0.010 0.000 0.921 68 G HN 0.260 nan 8.290 nan 0.000 0.425 69 A N 2.227 125.043 122.820 -0.006 0.000 2.287 69 A HA 0.967 5.286 4.320 -0.000 0.000 0.317 69 A C 0.510 178.050 177.584 -0.074 0.000 1.220 69 A CA 0.079 52.101 52.037 -0.025 0.000 0.835 69 A CB 1.382 20.376 19.000 -0.010 0.000 1.180 69 A HN 1.463 nan 8.150 nan 0.000 0.500 70 G N -0.036 108.691 108.800 -0.121 0.000 2.753 70 G HA2 0.691 4.650 3.960 -0.000 0.000 0.303 70 G HA3 0.691 4.650 3.960 -0.000 0.000 0.303 70 G C -0.747 174.049 174.900 -0.173 0.000 1.242 70 G CA 0.253 45.243 45.100 -0.183 0.000 0.810 70 G HN 1.820 nan 8.290 nan 0.000 0.515 71 V N -1.783 118.060 119.914 -0.118 0.000 2.769 71 V HA 0.813 4.933 4.120 -0.000 0.000 0.312 71 V C -0.145 175.965 176.094 0.026 0.000 1.058 71 V CA -1.055 61.256 62.300 0.019 0.000 0.952 71 V CB 1.615 33.476 31.823 0.063 0.000 1.019 71 V HN 0.651 nan 8.190 nan 0.000 0.445 72 V N 4.412 124.378 119.914 0.088 0.000 2.405 72 V HA 0.211 4.330 4.120 -0.000 0.000 0.264 72 V C 1.142 177.280 176.094 0.073 0.000 1.048 72 V CA 0.562 62.887 62.300 0.042 0.000 0.966 72 V CB 0.844 32.712 31.823 0.074 0.000 1.015 72 V HN 1.028 nan 8.190 nan 0.000 0.477 73 V N 2.116 122.068 119.914 0.062 0.000 3.621 73 V HA 0.709 4.829 4.120 -0.000 0.000 0.263 73 V C 0.734 176.867 176.094 0.064 0.000 1.272 73 V CA 0.801 63.154 62.300 0.088 0.000 1.080 73 V CB 0.187 32.101 31.823 0.151 0.000 0.816 73 V HN 0.833 nan 8.190 nan 0.000 0.451 74 G N 0.659 109.482 108.800 0.038 0.000 2.623 74 G HA2 0.738 4.698 3.960 -0.000 0.000 0.290 74 G HA3 0.738 4.698 3.960 -0.000 0.000 0.290 74 G C -1.290 173.602 174.900 -0.013 0.000 1.437 74 G CA -0.418 44.694 45.100 0.018 0.000 0.798 74 G HN 0.829 nan 8.290 nan 0.000 0.488 75 M N -0.236 119.358 119.600 -0.011 0.000 2.523 75 M HA 0.653 5.133 4.480 -0.000 0.000 0.287 75 M C -0.098 176.198 176.300 -0.007 0.000 1.160 75 M CA -0.744 54.540 55.300 -0.028 0.000 0.902 75 M CB 1.324 33.913 32.600 -0.019 0.000 1.752 75 M HN 1.160 nan 8.290 nan 0.000 0.504 76 G N 0.937 109.729 108.800 -0.012 0.000 2.606 76 G HA2 0.363 4.322 3.960 -0.000 0.000 0.252 76 G HA3 0.363 4.322 3.960 -0.000 0.000 0.252 76 G C 0.072 174.982 174.900 0.017 0.000 1.206 76 G CA -0.257 44.844 45.100 0.001 0.000 0.861 76 G HN 0.910 nan 8.290 nan 0.000 0.561 77 E N -0.251 119.960 120.200 0.017 0.000 2.265 77 E HA -0.095 4.255 4.350 -0.000 0.000 0.196 77 E C 1.991 178.610 176.600 0.032 0.000 0.996 77 E CA 1.009 57.424 56.400 0.024 0.000 0.832 77 E CB -0.018 29.693 29.700 0.018 0.000 0.756 77 E HN 0.652 nan 8.360 nan 0.000 0.491 78 N N -0.303 118.415 118.700 0.030 0.000 2.336 78 N HA 0.043 4.783 4.740 -0.000 0.000 0.189 78 N C -0.561 174.982 175.510 0.055 0.000 1.113 78 N CA -0.275 52.798 53.050 0.037 0.000 0.858 78 N CB 0.910 39.414 38.487 0.028 0.000 0.970 78 N HN -0.075 nan 8.380 nan 0.000 0.471 79 V N 1.443 121.393 119.914 0.061 0.000 2.614 79 V HA 0.043 4.162 4.120 -0.000 0.000 0.291 79 V C 0.682 176.861 176.094 0.141 0.000 1.049 79 V CA 0.422 62.783 62.300 0.102 0.000 1.038 79 V CB 1.592 33.457 31.823 0.070 0.000 0.980 79 V HN 0.114 nan 8.190 nan 0.000 0.481 80 K N 3.008 123.525 120.400 0.195 0.000 2.401 80 K HA 0.298 4.618 4.320 -0.000 0.000 0.230 80 K C 1.674 178.389 176.600 0.191 0.000 1.183 80 K CA 0.678 57.062 56.287 0.161 0.000 0.798 80 K CB -0.370 32.195 32.500 0.108 0.000 1.455 80 K HN 0.750 nan 8.250 nan 0.000 0.430 81 G N 0.754 109.669 108.800 0.190 0.000 3.325 81 G HA2 0.145 4.104 3.960 -0.000 0.000 0.242 81 G HA3 0.145 4.104 3.960 -0.000 0.000 0.242 81 G C -1.121 173.684 174.900 -0.157 0.000 1.120 81 G CA -0.023 45.088 45.100 0.018 0.000 1.778 81 G HN 0.078 nan 8.290 nan 0.000 0.610 82 W N -1.043 120.317 121.300 0.099 0.000 3.118 82 W HA 0.610 5.270 4.660 -0.000 0.000 0.328 82 W C -0.181 176.376 176.519 0.065 0.000 1.239 82 W CA -1.005 56.397 57.345 0.095 0.000 1.176 82 W CB 1.861 31.360 29.460 0.066 0.000 1.433 82 W HN -0.141 nan 8.180 nan 0.000 0.562 83 K N 1.650 122.248 120.400 0.331 0.000 2.435 83 K HA 0.580 4.900 4.320 -0.000 0.000 0.251 83 K C -0.768 175.965 176.600 0.222 0.000 0.954 83 K CA -1.013 55.398 56.287 0.207 0.000 0.820 83 K CB 2.481 35.058 32.500 0.128 0.000 1.292 83 K HN 0.321 nan 8.250 nan 0.000 0.436 84 I N 1.730 122.392 120.570 0.153 0.000 2.648 84 I HA -0.022 4.148 4.170 -0.000 0.000 0.284 84 I C 1.228 177.426 176.117 0.136 0.000 1.153 84 I CA 1.360 62.739 61.300 0.132 0.000 1.426 84 I CB 0.440 38.496 38.000 0.094 0.000 1.381 84 I HN 1.079 nan 8.210 nan 0.000 0.571 85 G N 4.088 112.981 108.800 0.155 0.000 2.238 85 G HA2 -0.205 3.754 3.960 -0.000 0.000 0.217 85 G HA3 -0.205 3.754 3.960 -0.000 0.000 0.217 85 G C 0.056 175.088 174.900 0.219 0.000 0.996 85 G CA -0.493 44.706 45.100 0.165 0.000 0.632 85 G HN 0.561 nan 8.290 nan 0.000 0.503 86 D N 0.426 120.978 120.400 0.252 0.000 2.423 86 D HA 0.419 5.058 4.640 -0.000 0.000 0.238 86 D C 0.296 176.879 176.300 0.472 0.000 1.142 86 D CA 0.155 54.342 54.000 0.312 0.000 0.884 86 D CB 0.203 41.266 40.800 0.439 0.000 1.199 86 D HN 0.109 nan 8.370 nan 0.000 0.438 87 Y N 0.392 120.817 120.300 0.208 0.000 2.319 87 Y HA 0.473 5.023 4.550 -0.000 0.000 0.328 87 Y C 0.663 176.721 175.900 0.263 0.000 1.133 87 Y CA -1.334 56.873 58.100 0.179 0.000 1.265 87 Y CB 0.641 39.184 38.460 0.138 0.000 1.218 87 Y HN 0.239 nan 8.280 nan 0.000 0.508 88 A N 1.676 124.671 122.820 0.291 0.000 2.454 88 A HA 0.850 5.170 4.320 -0.000 0.000 0.302 88 A C -0.296 177.332 177.584 0.073 0.000 1.079 88 A CA -0.350 51.799 52.037 0.186 0.000 0.731 88 A CB 1.378 20.308 19.000 -0.117 0.000 1.299 88 A HN 0.835 nan 8.150 nan 0.000 0.413 89 G N 0.857 109.698 108.800 0.067 0.000 2.557 89 G HA2 0.562 4.522 3.960 -0.000 0.000 0.310 89 G HA3 0.562 4.522 3.960 -0.000 0.000 0.310 89 G C -0.646 174.254 174.900 -0.000 0.000 1.328 89 G CA -0.438 44.682 45.100 0.034 0.000 0.945 89 G HN 0.653 nan 8.290 nan 0.000 0.494 90 I N 2.097 122.656 120.570 -0.019 0.000 2.342 90 I HA 0.290 4.460 4.170 -0.000 0.000 0.291 90 I C 0.313 176.448 176.117 0.030 0.000 1.010 90 I CA -0.317 60.967 61.300 -0.026 0.000 1.308 90 I CB 1.325 39.299 38.000 -0.045 0.000 1.400 90 I HN 0.312 nan 8.210 nan 0.000 0.488 91 K N 4.660 125.091 120.400 0.053 0.000 2.316 91 K HA 0.228 4.548 4.320 -0.000 0.000 0.234 91 K C 0.629 177.370 176.600 0.234 0.000 1.054 91 K CA -0.748 55.630 56.287 0.151 0.000 0.879 91 K CB 1.568 34.141 32.500 0.122 0.000 1.252 91 K HN 0.627 nan 8.250 nan 0.000 0.471 92 W N 1.156 122.523 121.300 0.110 0.000 2.333 92 W HA -0.144 4.516 4.660 -0.000 0.000 0.316 92 W C 0.367 176.835 176.519 -0.084 0.000 1.215 92 W CA 0.852 58.174 57.345 -0.039 0.000 1.278 92 W CB 0.054 29.453 29.460 -0.103 0.000 1.154 92 W HN 0.279 nan 8.180 nan 0.000 0.486 93 L N 3.395 124.594 121.223 -0.039 0.000 2.462 93 L HA -0.013 4.327 4.340 -0.000 0.000 0.283 93 L C 1.215 178.005 176.870 -0.134 0.000 1.166 93 L CA 0.517 55.259 54.840 -0.164 0.000 0.964 93 L CB -0.510 41.498 42.059 -0.085 0.000 1.294 93 L HN 0.018 nan 8.230 nan 0.000 0.449 94 N N 2.671 121.242 118.700 -0.214 0.000 2.142 94 N HA -0.021 4.719 4.740 -0.000 0.000 0.186 94 N C 0.493 175.902 175.510 -0.168 0.000 1.023 94 N CA 1.118 54.029 53.050 -0.233 0.000 0.852 94 N CB 0.427 38.680 38.487 -0.391 0.000 0.998 94 N HN 0.621 nan 8.380 nan 0.000 0.424 95 G N -0.735 107.988 108.800 -0.128 0.000 2.655 95 G HA2 0.410 4.370 3.960 -0.000 0.000 0.296 95 G HA3 0.410 4.370 3.960 -0.000 0.000 0.296 95 G C -1.469 173.415 174.900 -0.027 0.000 1.485 95 G CA -0.226 44.837 45.100 -0.061 0.000 0.869 95 G HN 0.288 nan 8.290 nan 0.000 0.540 96 S N -1.153 114.554 115.700 0.012 0.000 2.677 96 S HA 0.485 4.954 4.470 -0.000 0.000 0.304 96 S C 1.658 176.299 174.600 0.069 0.000 1.108 96 S CA -0.040 58.190 58.200 0.050 0.000 0.944 96 S CB 1.075 64.311 63.200 0.061 0.000 1.127 96 S HN 1.945 nan 8.310 nan 0.000 0.511 97 C N 0.225 119.591 119.300 0.110 0.000 2.419 97 C HA 0.096 4.556 4.460 -0.000 0.000 0.281 97 C C 1.572 176.599 174.990 0.062 0.000 1.336 97 C CA 0.393 59.457 59.018 0.078 0.000 1.770 97 C CB -1.493 26.309 27.740 0.103 0.000 1.929 97 C HN 0.775 nan 8.230 nan 0.000 0.509 98 M N -0.324 119.325 119.600 0.081 0.000 2.503 98 M HA -0.251 4.228 4.480 -0.000 0.000 0.199 98 M C 0.587 176.921 176.300 0.057 0.000 0.466 98 M CA 1.241 56.582 55.300 0.069 0.000 0.510 98 M CB -2.546 30.090 32.600 0.059 0.000 1.858 98 M HN 0.964 nan 8.290 nan 0.000 0.799 99 A N -1.804 121.054 122.820 0.063 0.000 2.716 99 A HA 0.369 4.689 4.320 -0.000 0.000 0.252 99 A C 0.507 178.121 177.584 0.051 0.000 1.144 99 A CA 0.321 52.384 52.037 0.043 0.000 0.995 99 A CB -0.017 18.996 19.000 0.023 0.000 1.252 99 A HN 0.896 nan 8.150 nan 0.000 0.593 100 C N -0.970 118.382 119.300 0.086 0.000 2.451 100 C HA 0.705 5.165 4.460 -0.000 0.000 0.391 100 C C 1.776 176.768 174.990 0.004 0.000 1.286 100 C CA 0.371 59.441 59.018 0.086 0.000 1.935 100 C CB 0.999 28.865 27.740 0.211 0.000 2.188 100 C HN 0.692 nan 8.230 nan 0.000 0.523 101 E N 0.031 120.146 120.200 -0.142 0.000 2.204 101 E HA -0.192 4.157 4.350 -0.000 0.000 0.195 101 E C 1.100 177.496 176.600 -0.339 0.000 0.990 101 E CA 1.708 57.920 56.400 -0.314 0.000 0.821 101 E CB -0.388 29.024 29.700 -0.480 0.000 0.750 101 E HN 0.860 nan 8.360 nan 0.000 0.477 102 Y N -0.053 120.269 120.300 0.036 0.000 2.389 102 Y HA 0.115 4.665 4.550 -0.000 0.000 0.292 102 Y C 2.421 178.346 175.900 0.042 0.000 1.117 102 Y CA 0.116 58.238 58.100 0.036 0.000 1.195 102 Y CB -0.352 38.129 38.460 0.034 0.000 1.076 102 Y HN 0.161 nan 8.280 nan 0.000 0.548 103 C N 0.439 119.862 119.300 0.205 0.000 2.432 103 C HA -0.114 4.346 4.460 -0.000 0.000 0.282 103 C C 2.341 177.384 174.990 0.087 0.000 1.388 103 C CA 1.024 60.123 59.018 0.135 0.000 1.777 103 C CB -0.798 27.017 27.740 0.125 0.000 1.882 103 C HN 0.562 nan 8.230 nan 0.000 0.520 104 E N 0.314 120.550 120.200 0.060 0.000 2.216 104 E HA -0.013 4.336 4.350 -0.000 0.000 0.192 104 E C 1.627 178.248 176.600 0.036 0.000 0.988 104 E CA 0.709 57.130 56.400 0.035 0.000 0.834 104 E CB -0.001 29.703 29.700 0.007 0.000 0.772 104 E HN 0.615 nan 8.360 nan 0.000 0.479 105 L N -0.597 120.653 121.223 0.045 0.000 2.591 105 L HA 0.177 4.517 4.340 -0.000 0.000 0.228 105 L C 1.315 178.225 176.870 0.068 0.000 1.133 105 L CA 0.381 55.251 54.840 0.049 0.000 0.880 105 L CB 0.292 42.379 42.059 0.046 0.000 1.033 105 L HN 0.291 nan 8.230 nan 0.000 0.450 106 G N 0.173 109.020 108.800 0.078 0.000 2.157 106 G HA2 -0.309 3.650 3.960 -0.000 0.000 0.248 106 G HA3 -0.309 3.650 3.960 -0.000 0.000 0.248 106 G C 0.168 175.123 174.900 0.091 0.000 0.979 106 G CA 0.106 45.253 45.100 0.080 0.000 0.650 106 G HN 0.533 nan 8.290 nan 0.000 0.529 107 N N 0.896 119.665 118.700 0.115 0.000 3.209 107 N HA 0.408 5.148 4.740 -0.000 0.000 0.309 107 N C 1.261 176.851 175.510 0.134 0.000 1.384 107 N CA 0.012 53.140 53.050 0.129 0.000 1.173 107 N CB 0.340 38.924 38.487 0.161 0.000 1.460 107 N HN 0.544 nan 8.380 nan 0.000 0.534 108 E N 0.125 120.386 120.200 0.102 0.000 2.077 108 E HA -0.221 4.129 4.350 -0.000 0.000 0.193 108 E C 1.845 178.481 176.600 0.061 0.000 0.989 108 E CA 1.450 57.902 56.400 0.086 0.000 0.800 108 E CB 0.027 29.768 29.700 0.068 0.000 0.746 108 E HN 0.500 nan 8.360 nan 0.000 0.452 109 S N 0.876 116.601 115.700 0.041 0.000 2.442 109 S HA -0.132 4.337 4.470 -0.000 0.000 0.236 109 S C 1.272 175.963 174.600 0.152 0.000 1.007 109 S CA 1.281 59.484 58.200 0.006 0.000 0.965 109 S CB -0.370 62.739 63.200 -0.152 0.000 0.773 109 S HN 0.216 nan 8.310 nan 0.000 0.504 110 N N 0.398 119.162 118.700 0.106 0.000 2.398 110 N HA 0.194 4.933 4.740 -0.000 0.000 0.188 110 N C 0.275 175.667 175.510 -0.197 0.000 1.122 110 N CA 0.127 53.162 53.050 -0.025 0.000 0.866 110 N CB -0.065 38.353 38.487 -0.115 0.000 0.970 110 N HN 0.436 nan 8.380 nan 0.000 0.462 111 C N 2.175 121.445 119.300 -0.051 0.000 2.538 111 C HA 0.056 4.515 4.460 -0.000 0.000 0.408 111 C C -0.750 174.160 174.990 -0.133 0.000 1.421 111 C CA -1.350 57.652 59.018 -0.027 0.000 1.642 111 C CB 0.403 28.196 27.740 0.088 0.000 2.553 111 C HN 0.378 nan 8.230 nan 0.000 0.604 112 P HA -0.045 nan 4.420 nan 0.000 0.228 112 P C 0.089 177.112 177.300 -0.462 0.000 1.151 112 P CA 1.548 64.407 63.100 -0.402 0.000 0.770 112 P CB -0.109 31.271 31.700 -0.533 0.000 0.786 113 H N -1.879 117.199 119.070 0.012 0.000 2.528 113 H HA 0.476 5.032 4.556 -0.000 0.000 0.282 113 H C 0.562 175.887 175.328 -0.005 0.000 1.097 113 H CA -0.523 55.531 56.048 0.010 0.000 1.121 113 H CB -0.097 29.679 29.762 0.023 0.000 1.590 113 H HN -0.003 nan 8.280 nan 0.000 0.553 114 A N 1.314 124.153 122.820 0.032 0.000 2.584 114 A HA 0.010 4.330 4.320 -0.000 0.000 0.239 114 A C -0.050 177.505 177.584 -0.049 0.000 1.043 114 A CA 0.339 52.365 52.037 -0.018 0.000 0.756 114 A CB -0.172 18.803 19.000 -0.042 0.000 0.963 114 A HN 0.453 nan 8.150 nan 0.000 0.511 115 D N 1.629 121.984 120.400 -0.076 0.000 2.278 115 D HA 0.582 5.222 4.640 -0.000 0.000 0.245 115 D C -0.832 175.339 176.300 -0.214 0.000 1.052 115 D CA -0.201 53.749 54.000 -0.083 0.000 0.834 115 D CB 0.750 41.544 40.800 -0.009 0.000 1.194 115 D HN 0.388 nan 8.370 nan 0.000 0.481 116 L N 2.590 123.655 121.223 -0.264 0.000 2.356 116 L HA 0.440 4.780 4.340 -0.000 0.000 0.277 116 L C -0.043 176.620 176.870 -0.345 0.000 0.996 116 L CA -1.008 53.492 54.840 -0.567 0.000 0.822 116 L CB 1.995 43.422 42.059 -1.054 0.000 1.256 116 L HN 0.281 nan 8.230 nan 0.000 0.413 117 S N 1.534 117.059 115.700 -0.291 0.000 2.531 117 S HA 0.350 4.820 4.470 -0.000 0.000 0.279 117 S C 1.092 175.735 174.600 0.072 0.000 1.305 117 S CA 0.317 58.485 58.200 -0.054 0.000 1.058 117 S CB 1.073 64.272 63.200 -0.002 0.000 0.899 117 S HN 1.065 nan 8.310 nan 0.000 0.493 118 G N 1.159 110.033 108.800 0.123 0.000 2.160 118 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.251 118 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.251 118 G C -0.028 175.084 174.900 0.353 0.000 1.008 118 G CA 0.873 46.103 45.100 0.215 0.000 0.724 118 G HN 0.785 nan 8.290 nan 0.000 0.514 119 Y N -1.508 118.825 120.300 0.054 0.000 3.299 119 Y HA 0.179 4.728 4.550 -0.000 0.000 0.195 119 Y C 2.404 178.306 175.900 0.002 0.000 0.972 119 Y CA 1.575 59.717 58.100 0.071 0.000 1.633 119 Y CB 0.218 38.694 38.460 0.027 0.000 1.465 119 Y HN 0.480 nan 8.280 nan 0.000 0.367 120 T N -2.324 112.319 114.554 0.149 0.000 3.044 120 T HA 0.268 4.618 4.350 -0.000 0.000 0.260 120 T C -0.336 174.391 174.700 0.044 0.000 1.019 120 T CA 0.169 62.314 62.100 0.076 0.000 0.921 120 T CB -0.175 68.741 68.868 0.080 0.000 1.053 120 T HN 0.312 nan 8.240 nan 0.000 0.533 121 H N 0.794 119.831 119.070 -0.055 0.000 2.782 121 H HA 0.424 4.980 4.556 -0.000 0.000 0.347 121 H C -1.269 174.026 175.328 -0.056 0.000 1.038 121 H CA -0.748 55.262 56.048 -0.063 0.000 1.255 121 H CB 1.066 30.782 29.762 -0.078 0.000 1.623 121 H HN -0.042 nan 8.280 nan 0.000 0.525 122 D N 3.113 123.486 120.400 -0.045 0.000 2.581 122 D HA 0.022 4.661 4.640 -0.000 0.000 0.238 122 D C 0.869 177.254 176.300 0.140 0.000 1.145 122 D CA 1.106 55.117 54.000 0.018 0.000 0.866 122 D CB 0.904 41.670 40.800 -0.056 0.000 1.151 122 D HN 0.707 nan 8.370 nan 0.000 0.500 123 G N 0.672 109.510 108.800 0.063 0.000 2.666 123 G HA2 0.237 4.197 3.960 -0.000 0.000 0.207 123 G HA3 0.237 4.197 3.960 -0.000 0.000 0.207 123 G C 0.694 175.580 174.900 -0.022 0.000 1.481 123 G CA 0.062 45.169 45.100 0.013 0.000 1.071 123 G HN 0.426 nan 8.290 nan 0.000 0.572 124 S N -1.244 114.382 115.700 -0.124 0.000 2.568 124 S HA 0.268 4.738 4.470 -0.000 0.000 0.232 124 S C 0.092 174.726 174.600 0.056 0.000 0.975 124 S CA -0.358 57.806 58.200 -0.061 0.000 0.949 124 S CB 0.020 63.181 63.200 -0.065 0.000 0.829 124 S HN 0.176 nan 8.310 nan 0.000 0.479 125 F N 4.032 124.018 119.950 0.060 0.000 2.913 125 F HA 0.423 4.950 4.527 -0.000 0.000 0.306 125 F C 0.866 176.686 175.800 0.033 0.000 1.205 125 F CA -1.144 56.880 58.000 0.040 0.000 1.359 125 F CB -1.143 37.888 39.000 0.051 0.000 1.260 125 F HN 0.534 nan 8.300 nan 0.000 0.545 126 Q N -2.253 117.654 119.800 0.177 0.000 2.527 126 Q HA 0.316 4.656 4.340 -0.000 0.000 0.280 126 Q C -0.108 175.912 176.000 0.034 0.000 0.977 126 Q CA -0.820 55.044 55.803 0.102 0.000 0.837 126 Q CB 1.192 29.982 28.738 0.088 0.000 1.454 126 Q HN 0.181 nan 8.270 nan 0.000 0.387 127 Q N -0.104 119.706 119.800 0.017 0.000 2.167 127 Q HA -0.004 4.336 4.340 -0.000 0.000 0.202 127 Q C -0.536 175.258 176.000 -0.342 0.000 0.970 127 Q CA 1.445 57.167 55.803 -0.136 0.000 0.855 127 Q CB 0.073 28.780 28.738 -0.052 0.000 0.911 127 Q HN 0.455 nan 8.270 nan 0.000 0.438 128 Y N -1.083 119.207 120.300 -0.016 0.000 2.373 128 Y HA 0.635 5.185 4.550 -0.000 0.000 0.336 128 Y C -0.573 175.318 175.900 -0.015 0.000 0.979 128 Y CA -1.027 57.060 58.100 -0.021 0.000 1.080 128 Y CB 2.005 40.450 38.460 -0.024 0.000 1.190 128 Y HN -0.137 nan 8.280 nan 0.000 0.446 129 A N 1.346 124.230 122.820 0.106 0.000 2.549 129 A HA 0.763 5.083 4.320 -0.000 0.000 0.297 129 A C -0.619 176.994 177.584 0.048 0.000 1.061 129 A CA -0.787 51.292 52.037 0.070 0.000 0.690 129 A CB 1.134 20.155 19.000 0.035 0.000 1.287 129 A HN 0.649 nan 8.150 nan 0.000 0.402 130 T N -0.685 113.925 114.554 0.093 0.000 2.867 130 T HA 0.851 5.201 4.350 -0.000 0.000 0.282 130 T C -0.183 174.502 174.700 -0.024 0.000 1.000 130 T CA 0.043 62.183 62.100 0.068 0.000 1.042 130 T CB 1.551 70.497 68.868 0.130 0.000 0.973 130 T HN 2.203 nan 8.240 nan 0.000 0.465 131 A N 2.108 124.840 122.820 -0.147 0.000 2.574 131 A HA 0.601 4.921 4.320 -0.000 0.000 0.297 131 A C -0.747 176.709 177.584 -0.214 0.000 1.062 131 A CA -0.994 50.885 52.037 -0.264 0.000 0.686 131 A CB 1.357 20.212 19.000 -0.242 0.000 1.285 131 A HN 0.998 nan 8.150 nan 0.000 0.403 132 D N 1.440 121.728 120.400 -0.187 0.000 2.488 132 D HA 0.362 5.002 4.640 -0.000 0.000 0.238 132 D C 1.240 177.471 176.300 -0.114 0.000 1.138 132 D CA 0.904 54.837 54.000 -0.112 0.000 0.873 132 D CB 1.031 41.792 40.800 -0.065 0.000 1.183 132 D HN 0.678 nan 8.370 nan 0.000 0.458 133 A N 3.030 125.795 122.820 -0.091 0.000 2.016 133 A HA -0.015 4.305 4.320 -0.000 0.000 0.217 133 A C 2.041 179.771 177.584 0.244 0.000 1.162 133 A CA 0.597 52.584 52.037 -0.084 0.000 0.662 133 A CB -0.177 18.769 19.000 -0.089 0.000 0.812 133 A HN 0.515 nan 8.150 nan 0.000 0.450 134 V N -0.366 119.650 119.914 0.170 0.000 2.323 134 V HA -0.220 3.900 4.120 -0.000 0.000 0.244 134 V C 2.688 178.895 176.094 0.189 0.000 1.041 134 V CA 2.209 64.629 62.300 0.199 0.000 1.025 134 V CB -0.620 31.277 31.823 0.124 0.000 0.656 134 V HN 0.639 nan 8.190 nan 0.000 0.451 135 Q N 0.884 120.752 119.800 0.112 0.000 2.123 135 Q HA 0.132 4.472 4.340 -0.000 0.000 0.199 135 Q C 1.210 177.281 176.000 0.117 0.000 0.966 135 Q CA 0.977 56.836 55.803 0.093 0.000 0.845 135 Q CB -0.620 28.136 28.738 0.030 0.000 0.907 135 Q HN 0.640 nan 8.270 nan 0.000 0.439 136 A N 0.425 123.303 122.820 0.095 0.000 2.603 136 A HA 0.315 4.635 4.320 -0.000 0.000 0.235 136 A C 0.084 177.775 177.584 0.177 0.000 1.035 136 A CA 0.499 52.577 52.037 0.069 0.000 0.755 136 A CB -0.375 18.551 19.000 -0.122 0.000 0.954 136 A HN 0.501 nan 8.150 nan 0.000 0.511 137 A N 3.724 126.627 122.820 0.139 0.000 2.444 137 A HA 0.409 4.729 4.320 -0.000 0.000 0.273 137 A C 0.287 178.010 177.584 0.231 0.000 1.136 137 A CA -0.324 51.820 52.037 0.179 0.000 0.799 137 A CB -0.302 18.777 19.000 0.131 0.000 1.081 137 A HN 0.819 nan 8.150 nan 0.000 0.509 138 H N 3.266 122.480 119.070 0.240 0.000 3.015 138 H HA 0.169 4.725 4.556 -0.000 0.000 0.268 138 H C -0.286 175.125 175.328 0.139 0.000 1.113 138 H CA 0.460 56.587 56.048 0.132 0.000 1.479 138 H CB 0.354 30.042 29.762 -0.123 0.000 1.493 138 H HN 0.513 nan 8.280 nan 0.000 0.486 139 I N 6.491 127.231 120.570 0.284 0.000 2.342 139 I HA 0.140 4.310 4.170 -0.000 0.000 0.291 139 I C -1.956 174.298 176.117 0.228 0.000 1.010 139 I CA -2.052 59.405 61.300 0.262 0.000 1.308 139 I CB 1.219 39.400 38.000 0.300 0.000 1.400 139 I HN 0.276 nan 8.210 nan 0.000 0.488 140 P HA 0.067 nan 4.420 nan 0.000 0.271 140 P C -1.063 176.234 177.300 -0.005 0.000 1.226 140 P CA -0.536 62.604 63.100 0.067 0.000 0.765 140 P CB 0.383 32.123 31.700 0.067 0.000 0.835 141 Q N 2.722 122.423 119.800 -0.164 0.000 2.431 141 Q HA 0.147 4.487 4.340 -0.000 0.000 0.349 141 Q C 1.132 177.043 176.000 -0.149 0.000 1.119 141 Q CA 1.138 56.738 55.803 -0.339 0.000 1.065 141 Q CB -0.718 27.861 28.738 -0.265 0.000 1.149 141 Q HN 0.819 nan 8.270 nan 0.000 0.403 142 G N 1.414 110.139 108.800 -0.124 0.000 2.284 142 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.230 142 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.230 142 G C 0.191 175.178 174.900 0.146 0.000 1.021 142 G CA -0.028 45.088 45.100 0.027 0.000 0.619 142 G HN 0.944 nan 8.290 nan 0.000 0.510 143 T N 2.443 117.132 114.554 0.225 0.000 2.871 143 T HA 0.351 4.701 4.350 -0.000 0.000 0.296 143 T C 0.188 175.079 174.700 0.318 0.000 0.998 143 T CA 0.703 62.992 62.100 0.316 0.000 1.162 143 T CB 1.143 70.242 68.868 0.385 0.000 0.947 143 T HN 0.395 nan 8.240 nan 0.000 0.536 144 D N 3.019 123.564 120.400 0.241 0.000 2.389 144 D HA -0.004 4.636 4.640 -0.000 0.000 0.263 144 D C 1.037 177.402 176.300 0.109 0.000 1.255 144 D CA -0.045 54.044 54.000 0.150 0.000 0.914 144 D CB 0.401 41.261 40.800 0.100 0.000 1.116 144 D HN 0.478 nan 8.370 nan 0.000 0.502 145 L N 3.631 124.881 121.223 0.046 0.000 2.217 145 L HA -0.095 4.245 4.340 -0.000 0.000 0.211 145 L C 2.429 179.260 176.870 -0.065 0.000 1.107 145 L CA 0.866 55.708 54.840 0.003 0.000 0.783 145 L CB -0.250 41.802 42.059 -0.012 0.000 0.919 145 L HN 0.469 nan 8.230 nan 0.000 0.442 146 A N -0.452 122.171 122.820 -0.329 0.000 1.930 146 A HA -0.241 4.078 4.320 -0.000 0.000 0.217 146 A C 2.222 179.654 177.584 -0.252 0.000 1.175 146 A CA 1.551 53.216 52.037 -0.620 0.000 0.627 146 A CB -0.299 18.032 19.000 -1.115 0.000 0.815 146 A HN 0.337 nan 8.150 nan 0.000 0.443 147 Q N -1.144 118.576 119.800 -0.135 0.000 2.163 147 Q HA 0.034 4.374 4.340 -0.000 0.000 0.198 147 Q C 1.896 177.781 176.000 -0.192 0.000 0.954 147 Q CA 1.392 57.179 55.803 -0.027 0.000 0.851 147 Q CB -0.207 28.657 28.738 0.210 0.000 0.928 147 Q HN 0.351 nan 8.270 nan 0.000 0.459 148 V N -0.021 119.673 119.914 -0.367 0.000 2.871 148 V HA -0.047 4.073 4.120 -0.000 0.000 0.256 148 V C 1.812 177.699 176.094 -0.346 0.000 1.082 148 V CA 1.235 63.084 62.300 -0.753 0.000 1.105 148 V CB -0.534 30.877 31.823 -0.687 0.000 0.713 148 V HN 0.443 nan 8.190 nan 0.000 0.473 149 A N 1.222 123.940 122.820 -0.170 0.000 1.909 149 A HA -0.217 4.103 4.320 -0.000 0.000 0.221 149 A C 0.376 177.923 177.584 -0.062 0.000 1.223 149 A CA 2.659 54.654 52.037 -0.070 0.000 0.658 149 A CB -2.149 16.853 19.000 0.002 0.000 0.831 149 A HN 0.591 nan 8.150 nan 0.000 0.462 150 P HA -0.076 nan 4.420 nan 0.000 0.226 150 P C 1.107 178.404 177.300 -0.005 0.000 1.153 150 P CA 0.524 63.614 63.100 -0.016 0.000 0.777 150 P CB -0.082 31.625 31.700 0.012 0.000 0.794 151 I N -1.050 119.486 120.570 -0.057 0.000 2.454 151 I HA -0.166 4.004 4.170 -0.000 0.000 0.254 151 I C 1.980 178.110 176.117 0.022 0.000 1.156 151 I CA 1.317 62.619 61.300 0.003 0.000 1.433 151 I CB -1.499 36.454 38.000 -0.079 0.000 1.082 151 I HN 0.060 nan 8.210 nan 0.000 0.432 152 L N -1.047 120.175 121.223 -0.001 0.000 2.456 152 L HA -0.174 4.166 4.340 -0.000 0.000 0.224 152 L C 2.275 179.182 176.870 0.062 0.000 1.148 152 L CA 0.531 55.389 54.840 0.029 0.000 0.825 152 L CB -0.244 41.825 42.059 0.017 0.000 0.937 152 L HN 0.421 nan 8.230 nan 0.000 0.450 153 C N -2.157 117.173 119.300 0.049 0.000 3.095 153 C HA 0.342 4.802 4.460 -0.000 0.000 0.350 153 C C 2.846 177.872 174.990 0.059 0.000 2.039 153 C CA 0.495 59.561 59.018 0.080 0.000 1.926 153 C CB -0.412 27.384 27.740 0.093 0.000 1.978 153 C HN 0.393 nan 8.230 nan 0.000 0.639 154 A N 1.223 124.076 122.820 0.054 0.000 1.896 154 A HA -0.046 4.274 4.320 -0.000 0.000 0.220 154 A C 2.207 179.832 177.584 0.070 0.000 1.206 154 A CA 3.221 55.302 52.037 0.072 0.000 0.647 154 A CB -1.697 17.355 19.000 0.087 0.000 0.828 154 A HN 0.994 nan 8.150 nan 0.000 0.455 155 G N 0.179 109.031 108.800 0.087 0.000 2.604 155 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.216 155 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.216 155 G C 1.601 176.427 174.900 -0.124 0.000 1.265 155 G CA 1.505 46.663 45.100 0.097 0.000 0.804 155 G HN 0.986 nan 8.290 nan 0.000 0.579 156 I N 0.109 120.664 120.570 -0.024 0.000 2.194 156 I HA -0.204 3.965 4.170 -0.000 0.000 0.246 156 I C 2.349 178.462 176.117 -0.008 0.000 1.093 156 I CA 2.514 63.815 61.300 0.003 0.000 1.355 156 I CB -1.212 36.828 38.000 0.067 0.000 1.046 156 I HN 0.165 nan 8.210 nan 0.000 0.413 157 T N 2.416 116.966 114.554 -0.006 0.000 2.622 157 T HA -0.175 4.175 4.350 -0.000 0.000 0.266 157 T C 2.076 176.755 174.700 -0.034 0.000 1.047 157 T CA 2.819 64.916 62.100 -0.005 0.000 1.159 157 T CB -0.871 68.006 68.868 0.016 0.000 0.863 157 T HN 0.549 nan 8.240 nan 0.000 0.422 158 V N -0.465 119.419 119.914 -0.050 0.000 2.626 158 V HA -0.110 4.010 4.120 -0.000 0.000 0.252 158 V C 2.129 178.137 176.094 -0.143 0.000 1.067 158 V CA 1.406 63.674 62.300 -0.054 0.000 1.081 158 V CB -1.358 30.475 31.823 0.018 0.000 0.686 158 V HN 0.482 nan 8.190 nan 0.000 0.468 159 Y N 2.405 122.419 120.300 -0.476 0.000 2.114 159 Y HA -0.144 4.406 4.550 -0.000 0.000 0.284 159 Y C 2.598 178.377 175.900 -0.202 0.000 1.143 159 Y CA 2.488 60.267 58.100 -0.534 0.000 1.135 159 Y CB -0.412 37.547 38.460 -0.835 0.000 0.980 159 Y HN 0.298 nan 8.280 nan 0.000 0.499 160 K N 0.922 121.185 120.400 -0.228 0.000 2.097 160 K HA -0.108 4.212 4.320 -0.000 0.000 0.206 160 K C 2.097 178.597 176.600 -0.168 0.000 1.049 160 K CA 1.561 57.721 56.287 -0.211 0.000 0.933 160 K CB -0.850 31.625 32.500 -0.042 0.000 0.717 160 K HN 0.402 nan 8.250 nan 0.000 0.442 161 A N 0.364 123.117 122.820 -0.111 0.000 1.930 161 A HA -0.063 4.257 4.320 -0.000 0.000 0.217 161 A C 2.195 179.736 177.584 -0.071 0.000 1.175 161 A CA 1.467 53.465 52.037 -0.064 0.000 0.627 161 A CB -0.587 18.397 19.000 -0.027 0.000 0.815 161 A HN 0.317 nan 8.150 nan 0.000 0.443 162 L N -0.594 120.574 121.223 -0.092 0.000 2.093 162 L HA -0.158 4.181 4.340 -0.000 0.000 0.208 162 L C 2.506 179.336 176.870 -0.068 0.000 1.085 162 L CA 1.424 56.243 54.840 -0.035 0.000 0.755 162 L CB -0.267 41.833 42.059 0.069 0.000 0.904 162 L HN 0.317 nan 8.230 nan 0.000 0.435 163 K N -0.577 119.708 120.400 -0.192 0.000 2.097 163 K HA -0.077 4.242 4.320 -0.000 0.000 0.205 163 K C 2.029 178.584 176.600 -0.076 0.000 1.050 163 K CA 1.516 57.713 56.287 -0.150 0.000 0.938 163 K CB -0.140 32.209 32.500 -0.252 0.000 0.718 163 K HN 0.202 nan 8.250 nan 0.000 0.442 164 S N 0.719 116.373 115.700 -0.077 0.000 2.561 164 S HA 0.026 4.496 4.470 -0.000 0.000 0.225 164 S C 1.693 176.273 174.600 -0.032 0.000 0.977 164 S CA 0.579 58.753 58.200 -0.043 0.000 0.926 164 S CB 0.229 63.407 63.200 -0.037 0.000 0.769 164 S HN 0.337 nan 8.310 nan 0.000 0.533 165 A N 1.578 124.374 122.820 -0.039 0.000 2.178 165 A HA 0.174 4.494 4.320 -0.000 0.000 0.211 165 A C 0.542 178.110 177.584 -0.028 0.000 1.157 165 A CA -0.128 51.888 52.037 -0.035 0.000 0.780 165 A CB -0.195 18.777 19.000 -0.047 0.000 0.828 165 A HN 0.358 nan 8.150 nan 0.000 0.476 166 N N -1.030 117.658 118.700 -0.021 0.000 2.727 166 N HA -0.133 4.606 4.740 -0.000 0.000 0.251 166 N C -0.605 174.918 175.510 0.023 0.000 1.040 166 N CA 0.777 53.832 53.050 0.008 0.000 0.712 166 N CB -1.644 36.855 38.487 0.019 0.000 0.912 166 N HN 0.495 nan 8.380 nan 0.000 0.545 167 L N -0.467 120.728 121.223 -0.046 0.000 2.448 167 L HA 0.572 4.912 4.340 -0.000 0.000 0.258 167 L C 1.002 177.871 176.870 -0.001 0.000 1.104 167 L CA -0.387 54.399 54.840 -0.089 0.000 0.800 167 L CB 0.686 42.347 42.059 -0.662 0.000 1.241 167 L HN 0.108 nan 8.230 nan 0.000 0.472 168 M N 0.467 120.013 119.600 -0.089 0.000 2.591 168 M HA 0.547 5.027 4.480 -0.000 0.000 0.306 168 M C -0.360 175.974 176.300 0.056 0.000 1.190 168 M CA -0.741 54.487 55.300 -0.120 0.000 0.889 168 M CB 2.041 34.352 32.600 -0.483 0.000 1.728 168 M HN 0.597 nan 8.290 nan 0.000 0.458 169 A N 1.055 123.932 122.820 0.095 0.000 2.584 169 A HA 0.392 4.712 4.320 -0.000 0.000 0.239 169 A C 1.237 178.789 177.584 -0.053 0.000 1.043 169 A CA 1.173 53.230 52.037 0.033 0.000 0.756 169 A CB -0.929 18.040 19.000 -0.051 0.000 0.963 169 A HN 1.362 nan 8.150 nan 0.000 0.511 170 G N 1.387 110.179 108.800 -0.014 0.000 2.241 170 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.244 170 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.244 170 G C 0.227 175.102 174.900 -0.043 0.000 0.998 170 G CA 0.544 45.605 45.100 -0.066 0.000 0.621 170 G HN 1.116 nan 8.290 nan 0.000 0.519 171 H N -1.170 117.810 119.070 -0.151 0.000 2.551 171 H HA 0.387 4.942 4.556 -0.000 0.000 0.358 171 H C -0.253 175.024 175.328 -0.084 0.000 1.151 171 H CA -0.640 55.203 56.048 -0.341 0.000 1.374 171 H CB 0.564 29.992 29.762 -0.557 0.000 1.473 171 H HN 0.283 nan 8.280 nan 0.000 0.574 172 W N 2.714 124.197 121.300 0.305 0.000 2.311 172 W HA 0.282 4.941 4.660 -0.000 0.000 0.310 172 W C -0.368 176.251 176.519 0.168 0.000 1.274 172 W CA -0.060 57.437 57.345 0.253 0.000 1.215 172 W CB 0.642 30.243 29.460 0.235 0.000 1.227 172 W HN 0.160 nan 8.180 nan 0.000 0.523 173 V N 4.538 124.651 119.914 0.333 0.000 2.513 173 V HA 0.811 4.931 4.120 -0.000 0.000 0.299 173 V C -0.398 175.877 176.094 0.302 0.000 1.035 173 V CA -0.907 61.533 62.300 0.233 0.000 0.889 173 V CB 1.280 33.178 31.823 0.125 0.000 0.988 173 V HN 0.525 nan 8.190 nan 0.000 0.440 174 A N 7.145 130.109 122.820 0.240 0.000 2.271 174 A HA 0.802 5.121 4.320 -0.000 0.000 0.317 174 A C -0.778 176.917 177.584 0.184 0.000 1.245 174 A CA -0.454 51.697 52.037 0.191 0.000 0.857 174 A CB 0.529 19.602 19.000 0.122 0.000 1.175 174 A HN 0.758 nan 8.150 nan 0.000 0.512 175 I N 2.179 122.853 120.570 0.173 0.000 2.307 175 I HA 0.210 4.379 4.170 -0.000 0.000 0.289 175 I C 0.709 176.895 176.117 0.115 0.000 1.021 175 I CA 0.233 61.632 61.300 0.166 0.000 1.224 175 I CB 1.847 39.978 38.000 0.219 0.000 1.376 175 I HN 0.508 nan 8.210 nan 0.000 0.470 176 S N 5.162 120.930 115.700 0.114 0.000 2.416 176 S HA 0.561 5.031 4.470 -0.000 0.000 0.287 176 S C 0.777 175.415 174.600 0.063 0.000 1.139 176 S CA 0.304 58.551 58.200 0.079 0.000 1.058 176 S CB -0.069 63.196 63.200 0.109 0.000 0.967 176 S HN 1.060 nan 8.310 nan 0.000 0.495 177 G N 3.333 112.175 108.800 0.070 0.000 2.173 177 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.174 177 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.174 177 G C 0.714 175.715 174.900 0.169 0.000 1.025 177 G CA -0.059 45.106 45.100 0.108 0.000 0.706 177 G HN 1.214 nan 8.290 nan 0.000 0.499 178 A N -0.570 122.366 122.820 0.194 0.000 2.186 178 A HA 0.416 4.736 4.320 -0.000 0.000 0.219 178 A C 2.447 180.223 177.584 0.320 0.000 1.159 178 A CA 2.218 54.421 52.037 0.276 0.000 0.680 178 A CB -0.202 18.979 19.000 0.301 0.000 0.787 178 A HN 1.853 nan 8.150 nan 0.000 0.467 179 A N -0.777 122.216 122.820 0.288 0.000 2.267 179 A HA 0.503 4.823 4.320 -0.000 0.000 0.213 179 A C 1.439 179.143 177.584 0.200 0.000 1.192 179 A CA 0.682 52.865 52.037 0.244 0.000 0.851 179 A CB -0.590 18.546 19.000 0.227 0.000 0.881 179 A HN 0.647 nan 8.150 nan 0.000 0.494 180 G N -1.221 107.697 108.800 0.197 0.000 2.631 180 G HA2 0.369 4.329 3.960 -0.000 0.000 0.271 180 G HA3 0.369 4.329 3.960 -0.000 0.000 0.271 180 G C 1.135 176.135 174.900 0.167 0.000 1.302 180 G CA 0.057 45.265 45.100 0.180 0.000 1.002 180 G HN 0.404 nan 8.290 nan 0.000 0.519 181 G N -0.702 108.199 108.800 0.168 0.000 2.511 181 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.216 181 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.216 181 G C 1.751 176.737 174.900 0.143 0.000 1.218 181 G CA 1.169 46.359 45.100 0.150 0.000 0.788 181 G HN 0.351 nan 8.290 nan 0.000 0.560 182 L N 1.479 122.785 121.223 0.138 0.000 1.976 182 L HA 0.089 4.429 4.340 -0.000 0.000 0.209 182 L C 3.234 180.194 176.870 0.150 0.000 1.071 182 L CA 1.989 56.906 54.840 0.129 0.000 0.746 182 L CB -1.148 40.975 42.059 0.107 0.000 0.890 182 L HN 0.273 nan 8.230 nan 0.000 0.432 183 G N -0.979 107.915 108.800 0.155 0.000 2.505 183 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.220 183 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.220 183 G C 1.728 176.758 174.900 0.216 0.000 1.145 183 G CA 1.411 46.622 45.100 0.184 0.000 0.761 183 G HN 0.532 nan 8.290 nan 0.000 0.571 184 S N 0.247 116.066 115.700 0.199 0.000 2.402 184 S HA 0.067 4.536 4.470 -0.000 0.000 0.229 184 S C 2.306 177.010 174.600 0.173 0.000 1.021 184 S CA 1.059 59.371 58.200 0.187 0.000 0.974 184 S CB -0.276 63.013 63.200 0.149 0.000 0.800 184 S HN 0.303 nan 8.310 nan 0.000 0.484 185 L N 1.076 122.417 121.223 0.197 0.000 2.131 185 L HA 0.135 4.475 4.340 -0.000 0.000 0.206 185 L C 3.122 180.199 176.870 0.345 0.000 1.087 185 L CA 0.898 55.898 54.840 0.266 0.000 0.767 185 L CB -0.703 41.547 42.059 0.319 0.000 0.917 185 L HN 0.441 nan 8.230 nan 0.000 0.441 186 A N -0.304 122.678 122.820 0.270 0.000 1.972 186 A HA -0.152 4.168 4.320 -0.000 0.000 0.219 186 A C 2.306 180.042 177.584 0.253 0.000 1.169 186 A CA 1.673 53.863 52.037 0.255 0.000 0.635 186 A CB -0.738 18.378 19.000 0.193 0.000 0.810 186 A HN 0.203 nan 8.150 nan 0.000 0.446 187 V N -0.233 119.818 119.914 0.229 0.000 2.343 187 V HA -0.320 3.800 4.120 -0.000 0.000 0.247 187 V C 2.639 178.800 176.094 0.111 0.000 1.051 187 V CA 2.361 64.778 62.300 0.196 0.000 1.036 187 V CB -0.868 31.072 31.823 0.195 0.000 0.654 187 V HN 0.672 nan 8.190 nan 0.000 0.451 188 Q N -1.521 118.329 119.800 0.083 0.000 2.033 188 Q HA -0.138 4.201 4.340 -0.000 0.000 0.196 188 Q C 2.242 178.216 176.000 -0.045 0.000 0.970 188 Q CA 1.745 57.538 55.803 -0.017 0.000 0.828 188 Q CB -0.328 28.370 28.738 -0.068 0.000 0.895 188 Q HN 0.639 nan 8.270 nan 0.000 0.440 189 Y N 0.968 121.261 120.300 -0.011 0.000 2.102 189 Y HA -0.340 4.210 4.550 -0.000 0.000 0.280 189 Y C 2.478 178.332 175.900 -0.076 0.000 1.178 189 Y CA 1.428 59.474 58.100 -0.091 0.000 1.146 189 Y CB -0.597 37.843 38.460 -0.033 0.000 0.968 189 Y HN 0.192 nan 8.280 nan 0.000 0.504 190 A N -0.356 122.573 122.820 0.181 0.000 1.902 190 A HA -0.254 4.066 4.320 -0.000 0.000 0.217 190 A C 2.156 179.730 177.584 -0.018 0.000 1.181 190 A CA 2.055 54.197 52.037 0.175 0.000 0.623 190 A CB -0.611 18.568 19.000 0.298 0.000 0.818 190 A HN 0.326 nan 8.150 nan 0.000 0.443 191 K N 0.122 120.516 120.400 -0.011 0.000 1.985 191 K HA -0.016 4.304 4.320 -0.000 0.000 0.210 191 K C 2.074 178.616 176.600 -0.098 0.000 1.047 191 K CA 1.778 58.027 56.287 -0.063 0.000 0.932 191 K CB -0.822 31.642 32.500 -0.058 0.000 0.716 191 K HN 0.326 nan 8.250 nan 0.000 0.439 192 A N 0.360 123.138 122.820 -0.071 0.000 1.971 192 A HA -0.244 4.076 4.320 -0.000 0.000 0.222 192 A C 2.071 179.642 177.584 -0.022 0.000 1.182 192 A CA 2.449 54.480 52.037 -0.011 0.000 0.649 192 A CB -0.645 18.366 19.000 0.019 0.000 0.818 192 A HN 0.474 nan 8.150 nan 0.000 0.458 193 M N -1.788 117.698 119.600 -0.190 0.000 2.495 193 M HA 0.249 4.728 4.480 -0.000 0.000 0.237 193 M C 1.252 177.163 176.300 -0.649 0.000 1.131 193 M CA 0.772 55.850 55.300 -0.370 0.000 1.032 193 M CB 0.447 32.742 32.600 -0.508 0.000 1.513 193 M HN 0.649 nan 8.290 nan 0.000 0.488 194 G N -0.351 108.179 108.800 -0.451 0.000 2.157 194 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.239 194 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.239 194 G C -0.339 174.434 174.900 -0.211 0.000 0.982 194 G CA -0.496 44.426 45.100 -0.296 0.000 0.650 194 G HN 0.371 nan 8.290 nan 0.000 0.527 195 Y N 0.696 120.963 120.300 -0.055 0.000 2.316 195 Y HA 0.708 5.258 4.550 -0.000 0.000 0.324 195 Y C 1.182 176.975 175.900 -0.179 0.000 1.267 195 Y CA -1.650 56.397 58.100 -0.089 0.000 1.311 195 Y CB 0.484 38.937 38.460 -0.011 0.000 1.267 195 Y HN 0.001 nan 8.280 nan 0.000 0.516 196 R N 1.203 121.595 120.500 -0.180 0.000 2.298 196 R HA 0.341 4.681 4.340 -0.000 0.000 0.310 196 R C -1.136 175.017 176.300 -0.245 0.000 1.068 196 R CA -0.553 55.205 56.100 -0.570 0.000 0.957 196 R CB 0.447 29.752 30.300 -1.659 0.000 1.003 196 R HN 0.410 nan 8.270 nan 0.000 0.454 197 V N 5.509 125.388 119.914 -0.058 0.000 2.350 197 V HA 0.322 4.441 4.120 -0.000 0.000 0.276 197 V C 0.270 176.645 176.094 0.468 0.000 1.028 197 V CA -0.745 61.691 62.300 0.227 0.000 0.860 197 V CB 1.365 33.298 31.823 0.182 0.000 0.990 197 V HN 0.564 nan 8.190 nan 0.000 0.453 198 L N 4.643 126.182 121.223 0.526 0.000 2.317 198 L HA 0.948 5.288 4.340 -0.000 0.000 0.281 198 L C 0.396 177.437 176.870 0.285 0.000 1.024 198 L CA 0.024 55.131 54.840 0.445 0.000 0.810 198 L CB 1.520 43.752 42.059 0.288 0.000 1.240 198 L HN 0.726 nan 8.230 nan 0.000 0.427 199 G N 5.468 114.288 108.800 0.033 0.000 2.530 199 G HA2 0.631 4.590 3.960 -0.000 0.000 0.316 199 G HA3 0.631 4.590 3.960 -0.000 0.000 0.316 199 G C -1.203 173.341 174.900 -0.594 0.000 1.298 199 G CA -0.492 44.435 45.100 -0.289 0.000 0.948 199 G HN 0.562 nan 8.290 nan 0.000 0.486 200 I N 2.601 122.940 120.570 -0.385 0.000 2.390 200 I HA 0.384 4.554 4.170 -0.000 0.000 0.283 200 I C -0.611 175.405 176.117 -0.169 0.000 1.016 200 I CA -0.479 60.558 61.300 -0.438 0.000 1.151 200 I CB 1.578 39.443 38.000 -0.224 0.000 1.293 200 I HN 0.350 nan 8.210 nan 0.000 0.458 201 D N 3.628 123.881 120.400 -0.245 0.000 2.958 201 D HA 0.769 5.409 4.640 -0.000 0.000 0.306 201 D C -0.935 175.492 176.300 0.211 0.000 1.226 201 D CA -0.482 53.726 54.000 0.346 0.000 1.032 201 D CB 2.889 43.974 40.800 0.474 0.000 1.400 201 D HN 0.559 nan 8.370 nan 0.000 0.587 202 G N -1.190 107.672 108.800 0.104 0.000 2.716 202 G HA2 0.579 4.538 3.960 -0.000 0.000 0.299 202 G HA3 0.579 4.538 3.960 -0.000 0.000 0.299 202 G C -0.322 174.451 174.900 -0.211 0.000 1.450 202 G CA 0.351 45.172 45.100 -0.465 0.000 0.968 202 G HN 0.801 nan 8.290 nan 0.000 0.566 203 G N 0.367 109.084 108.800 -0.139 0.000 2.462 203 G HA2 0.239 4.199 3.960 -0.000 0.000 0.685 203 G HA3 0.239 4.199 3.960 -0.000 0.000 0.685 203 G C -0.357 174.532 174.900 -0.019 0.000 1.295 203 G CA -0.583 44.481 45.100 -0.059 0.000 0.941 203 G HN 0.829 nan 8.290 nan 0.000 0.554 204 E N 0.897 121.095 120.200 -0.004 0.000 2.868 204 E HA 0.247 4.597 4.350 -0.000 0.000 0.246 204 E C 1.607 178.205 176.600 -0.004 0.000 0.962 204 E CA 2.011 58.410 56.400 -0.001 0.000 0.955 204 E CB -0.134 29.574 29.700 0.013 0.000 0.903 204 E HN 2.259 nan 8.360 nan 0.000 0.524 205 G N 4.560 113.344 108.800 -0.027 0.000 2.175 205 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.265 205 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.265 205 G C 1.181 176.046 174.900 -0.058 0.000 0.979 205 G CA 0.781 45.858 45.100 -0.038 0.000 0.663 205 G HN 0.468 nan 8.290 nan 0.000 0.533 206 K N 0.116 120.476 120.400 -0.068 0.000 2.057 206 K HA -0.043 4.277 4.320 -0.000 0.000 0.206 206 K C 2.092 178.513 176.600 -0.298 0.000 1.050 206 K CA 1.450 57.697 56.287 -0.066 0.000 0.935 206 K CB -0.198 32.332 32.500 0.051 0.000 0.715 206 K HN 0.653 nan 8.250 nan 0.000 0.439 207 E N 1.236 121.061 120.200 -0.624 0.000 2.072 207 E HA -0.187 4.163 4.350 -0.000 0.000 0.191 207 E C 1.984 178.384 176.600 -0.332 0.000 0.985 207 E CA 0.942 56.733 56.400 -1.015 0.000 0.801 207 E CB 0.150 29.333 29.700 -0.862 0.000 0.750 207 E HN 0.258 nan 8.360 nan 0.000 0.452 208 E N 0.244 120.332 120.200 -0.186 0.000 2.077 208 E HA -0.217 4.133 4.350 -0.000 0.000 0.193 208 E C 2.270 178.843 176.600 -0.044 0.000 0.989 208 E CA 0.971 57.322 56.400 -0.082 0.000 0.800 208 E CB -0.078 29.587 29.700 -0.059 0.000 0.746 208 E HN 0.255 nan 8.360 nan 0.000 0.452 209 L N 0.314 121.519 121.223 -0.030 0.000 2.012 209 L HA -0.195 4.145 4.340 -0.000 0.000 0.210 209 L C 2.275 179.172 176.870 0.045 0.000 1.073 209 L CA 1.657 56.505 54.840 0.012 0.000 0.748 209 L CB -0.467 41.617 42.059 0.040 0.000 0.891 209 L HN 0.189 nan 8.230 nan 0.000 0.431 210 F N 0.322 120.213 119.950 -0.099 0.000 2.171 210 F HA -0.187 4.340 4.527 -0.000 0.000 0.300 210 F C 2.447 178.236 175.800 -0.018 0.000 1.090 210 F CA 1.523 59.501 58.000 -0.036 0.000 1.293 210 F CB -0.219 38.741 39.000 -0.067 0.000 1.013 210 F HN 0.017 nan 8.300 nan 0.000 0.486 211 R N 0.306 120.761 120.500 -0.075 0.000 2.062 211 R HA -0.103 4.236 4.340 -0.000 0.000 0.229 211 R C 2.522 178.736 176.300 -0.144 0.000 1.128 211 R CA 1.539 57.556 56.100 -0.139 0.000 0.960 211 R CB -1.425 28.865 30.300 -0.018 0.000 0.855 211 R HN 0.458 nan 8.270 nan 0.000 0.432 212 S N 2.305 117.952 115.700 -0.089 0.000 2.400 212 S HA -0.129 4.341 4.470 -0.000 0.000 0.232 212 S C 2.049 176.597 174.600 -0.088 0.000 1.025 212 S CA 1.422 59.579 58.200 -0.072 0.000 0.993 212 S CB -0.655 62.518 63.200 -0.046 0.000 0.808 212 S HN 0.573 nan 8.310 nan 0.000 0.478 213 I N -2.537 117.966 120.570 -0.111 0.000 3.810 213 I HA 0.579 4.749 4.170 -0.000 0.000 0.322 213 I C 1.271 177.292 176.117 -0.159 0.000 1.288 213 I CA 0.146 61.383 61.300 -0.105 0.000 1.143 213 I CB -0.497 37.471 38.000 -0.054 0.000 1.012 213 I HN 0.403 nan 8.210 nan 0.000 0.423 214 G N 0.963 109.634 108.800 -0.216 0.000 2.144 214 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.218 214 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.218 214 G C 0.523 175.237 174.900 -0.310 0.000 0.988 214 G CA -0.312 44.662 45.100 -0.210 0.000 0.659 214 G HN 0.847 nan 8.290 nan 0.000 0.522 215 G N -0.662 107.742 108.800 -0.659 0.000 2.483 215 G HA2 0.517 4.477 3.960 -0.000 0.000 0.248 215 G HA3 0.517 4.477 3.960 -0.000 0.000 0.248 215 G C 0.521 175.152 174.900 -0.449 0.000 1.248 215 G CA 0.615 45.125 45.100 -0.982 0.000 0.838 215 G HN 0.333 nan 8.290 nan 0.000 0.566 216 E N 0.033 120.265 120.200 0.053 0.000 2.079 216 E HA 0.089 4.439 4.350 -0.000 0.000 0.191 216 E C 0.140 176.991 176.600 0.419 0.000 0.961 216 E CA 0.353 56.877 56.400 0.207 0.000 0.823 216 E CB 0.460 30.270 29.700 0.183 0.000 0.789 216 E HN 0.237 nan 8.360 nan 0.000 0.459 217 V N 1.715 121.987 119.914 0.597 0.000 2.444 217 V HA 0.300 4.420 4.120 -0.000 0.000 0.294 217 V C -1.001 175.330 176.094 0.396 0.000 1.022 217 V CA -0.681 61.895 62.300 0.460 0.000 0.850 217 V CB 1.352 33.369 31.823 0.324 0.000 0.992 217 V HN 0.133 nan 8.190 nan 0.000 0.426 218 F N 5.829 125.834 119.950 0.090 0.000 2.443 218 F HA 0.738 5.264 4.527 -0.000 0.000 0.335 218 F C -0.322 175.386 175.800 -0.154 0.000 1.104 218 F CA -0.776 57.059 58.000 -0.275 0.000 1.013 218 F CB 1.295 40.121 39.000 -0.290 0.000 1.136 218 F HN 0.335 nan 8.300 nan 0.000 0.470 219 I N 5.192 125.260 120.570 -0.835 0.000 2.410 219 I HA 0.194 4.363 4.170 -0.000 0.000 0.286 219 I C -0.993 174.638 176.117 -0.810 0.000 1.009 219 I CA -0.784 60.173 61.300 -0.572 0.000 1.111 219 I CB 1.463 39.232 38.000 -0.384 0.000 1.262 219 I HN 0.425 nan 8.210 nan 0.000 0.443 220 D N 6.282 126.438 120.400 -0.407 0.000 2.325 220 D HA 0.081 4.721 4.640 -0.000 0.000 0.251 220 D C 0.712 176.903 176.300 -0.181 0.000 1.196 220 D CA -0.285 53.568 54.000 -0.245 0.000 0.866 220 D CB 0.857 41.653 40.800 -0.006 0.000 1.101 220 D HN 0.407 nan 8.370 nan 0.000 0.476 221 F N 1.888 121.759 119.950 -0.131 0.000 2.771 221 F HA 0.109 4.635 4.527 -0.000 0.000 0.299 221 F C 1.333 177.118 175.800 -0.025 0.000 1.177 221 F CA 0.007 57.960 58.000 -0.077 0.000 1.450 221 F CB -0.316 38.644 39.000 -0.066 0.000 1.114 221 F HN 0.117 nan 8.300 nan 0.000 0.587 222 T N -0.164 114.200 114.554 -0.318 0.000 3.010 222 T HA 0.054 4.403 4.350 -0.000 0.000 0.252 222 T C 1.640 176.298 174.700 -0.069 0.000 1.047 222 T CA 0.881 62.867 62.100 -0.189 0.000 1.140 222 T CB 0.085 68.789 68.868 -0.273 0.000 0.885 222 T HN 0.281 nan 8.240 nan 0.000 0.464 223 K N 0.578 120.936 120.400 -0.071 0.000 2.335 223 K HA 0.188 4.508 4.320 -0.000 0.000 0.195 223 K C 0.559 177.147 176.600 -0.020 0.000 1.058 223 K CA 0.184 56.450 56.287 -0.034 0.000 0.988 223 K CB 0.499 32.983 32.500 -0.027 0.000 0.880 223 K HN 0.066 nan 8.250 nan 0.000 0.513 224 E N 2.104 122.290 120.200 -0.023 0.000 2.081 224 E HA 0.006 4.356 4.350 -0.000 0.000 0.281 224 E C 0.600 177.201 176.600 0.001 0.000 0.986 224 E CA -0.238 56.151 56.400 -0.019 0.000 0.796 224 E CB 0.844 30.518 29.700 -0.043 0.000 1.085 224 E HN 0.108 nan 8.360 nan 0.000 0.398 225 K N 2.709 123.110 120.400 0.001 0.000 2.209 225 K HA -0.133 4.187 4.320 -0.000 0.000 0.204 225 K C 0.064 176.668 176.600 0.007 0.000 1.048 225 K CA 1.149 57.441 56.287 0.008 0.000 0.940 225 K CB 0.235 32.738 32.500 0.004 0.000 0.729 225 K HN 0.256 nan 8.250 nan 0.000 0.451 226 D N 0.275 120.673 120.400 -0.004 0.000 2.412 226 D HA 0.244 4.884 4.640 -0.000 0.000 0.276 226 D C 0.456 176.745 176.300 -0.018 0.000 1.196 226 D CA -0.472 53.525 54.000 -0.006 0.000 0.905 226 D CB 0.445 41.238 40.800 -0.011 0.000 1.081 226 D HN 0.107 nan 8.370 nan 0.000 0.502 227 I N 1.167 121.734 120.570 -0.006 0.000 2.202 227 I HA -0.229 3.940 4.170 -0.000 0.000 0.242 227 I C 2.269 178.361 176.117 -0.040 0.000 1.091 227 I CA 0.696 61.976 61.300 -0.033 0.000 1.368 227 I CB 0.087 38.089 38.000 0.002 0.000 1.058 227 I HN 0.231 nan 8.210 nan 0.000 0.410 228 V N 0.959 120.908 119.914 0.058 0.000 2.219 228 V HA -0.316 3.804 4.120 -0.000 0.000 0.248 228 V C 2.601 178.704 176.094 0.016 0.000 1.053 228 V CA 2.401 64.774 62.300 0.121 0.000 1.009 228 V CB -1.746 30.147 31.823 0.117 0.000 0.636 228 V HN 0.601 nan 8.190 nan 0.000 0.445 229 G N -0.692 108.104 108.800 -0.007 0.000 2.469 229 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.220 229 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.220 229 G C 1.715 176.573 174.900 -0.069 0.000 1.136 229 G CA 1.371 46.451 45.100 -0.033 0.000 0.759 229 G HN 0.678 nan 8.290 nan 0.000 0.562 230 A N 0.074 122.841 122.820 -0.089 0.000 1.855 230 A HA 0.108 4.427 4.320 -0.000 0.000 0.215 230 A C 2.629 180.104 177.584 -0.182 0.000 1.191 230 A CA 1.838 53.802 52.037 -0.122 0.000 0.613 230 A CB -0.693 18.232 19.000 -0.124 0.000 0.829 230 A HN 0.277 nan 8.150 nan 0.000 0.442 231 V N 0.427 120.195 119.914 -0.244 0.000 2.287 231 V HA -0.303 3.816 4.120 -0.000 0.000 0.248 231 V C 2.588 178.529 176.094 -0.255 0.000 1.053 231 V CA 2.132 64.231 62.300 -0.334 0.000 1.027 231 V CB -0.999 30.460 31.823 -0.607 0.000 0.646 231 V HN 0.567 nan 8.190 nan 0.000 0.447 232 L N -0.353 120.777 121.223 -0.155 0.000 2.079 232 L HA -0.196 4.144 4.340 -0.000 0.000 0.210 232 L C 2.671 179.441 176.870 -0.166 0.000 1.081 232 L CA 1.652 56.413 54.840 -0.132 0.000 0.752 232 L CB -0.690 41.328 42.059 -0.068 0.000 0.896 232 L HN 0.269 nan 8.230 nan 0.000 0.433 233 K N 0.523 120.831 120.400 -0.153 0.000 2.062 233 K HA -0.095 4.225 4.320 -0.000 0.000 0.205 233 K C 2.147 178.624 176.600 -0.205 0.000 1.051 233 K CA 1.334 57.536 56.287 -0.142 0.000 0.941 233 K CB -0.062 32.378 32.500 -0.101 0.000 0.719 233 K HN 0.258 nan 8.250 nan 0.000 0.440 234 A N 0.626 123.287 122.820 -0.266 0.000 1.940 234 A HA -0.135 4.185 4.320 -0.000 0.000 0.219 234 A C 1.931 179.089 177.584 -0.710 0.000 1.176 234 A CA 2.461 54.275 52.037 -0.373 0.000 0.631 234 A CB -0.604 18.188 19.000 -0.348 0.000 0.814 234 A HN 0.556 nan 8.150 nan 0.000 0.446 235 T N -5.292 108.812 114.554 -0.750 0.000 3.044 235 T HA 0.264 4.614 4.350 -0.000 0.000 0.260 235 T C 0.188 174.587 174.700 -0.501 0.000 1.019 235 T CA 0.752 62.206 62.100 -1.076 0.000 0.921 235 T CB 0.159 68.464 68.868 -0.938 0.000 1.053 235 T HN 0.330 nan 8.240 nan 0.000 0.533 236 D N 0.968 121.189 120.400 -0.299 0.000 2.760 236 D HA -0.089 4.551 4.640 -0.000 0.000 0.244 236 D C 0.985 177.209 176.300 -0.126 0.000 1.123 236 D CA 1.623 55.533 54.000 -0.150 0.000 0.719 236 D CB -1.605 39.151 40.800 -0.075 0.000 1.045 236 D HN 1.087 nan 8.370 nan 0.000 0.426 237 G N -1.155 107.561 108.800 -0.141 0.000 2.205 237 G HA2 0.408 4.368 3.960 -0.000 0.000 0.180 237 G HA3 0.408 4.368 3.960 -0.000 0.000 0.180 237 G C 0.909 175.724 174.900 -0.143 0.000 1.004 237 G CA 0.662 45.690 45.100 -0.119 0.000 0.670 237 G HN 1.738 nan 8.290 nan 0.000 0.496 238 G N -1.121 107.575 108.800 -0.173 0.000 2.497 238 G HA2 0.525 4.485 3.960 -0.000 0.000 0.686 238 G HA3 0.525 4.485 3.960 -0.000 0.000 0.686 238 G C -0.027 174.777 174.900 -0.160 0.000 1.288 238 G CA 0.737 45.760 45.100 -0.128 0.000 0.899 238 G HN 2.079 nan 8.290 nan 0.000 0.608 239 A N -0.005 122.797 122.820 -0.030 0.000 2.354 239 A HA 0.665 4.985 4.320 -0.000 0.000 0.281 239 A C 1.086 178.658 177.584 -0.020 0.000 1.174 239 A CA 0.769 52.840 52.037 0.056 0.000 0.828 239 A CB 0.027 19.133 19.000 0.176 0.000 1.099 239 A HN 1.066 nan 8.150 nan 0.000 0.516 240 H N 2.431 121.509 119.070 0.014 0.000 2.321 240 H HA -0.058 4.498 4.556 -0.000 0.000 0.295 240 H C 1.406 176.706 175.328 -0.047 0.000 1.102 240 H CA 2.137 58.127 56.048 -0.098 0.000 1.266 240 H CB 0.086 29.685 29.762 -0.272 0.000 1.363 240 H HN 0.712 nan 8.280 nan 0.000 0.492 241 G N -0.652 108.221 108.800 0.121 0.000 2.482 241 G HA2 0.538 4.498 3.960 -0.000 0.000 0.317 241 G HA3 0.538 4.498 3.960 -0.000 0.000 0.317 241 G C -1.414 173.547 174.900 0.101 0.000 1.241 241 G CA -0.462 44.671 45.100 0.054 0.000 0.967 241 G HN 0.125 nan 8.290 nan 0.000 0.482 242 V N 2.656 122.616 119.914 0.078 0.000 2.709 242 V HA 0.480 4.600 4.120 -0.000 0.000 0.308 242 V C -0.808 175.327 176.094 0.069 0.000 1.062 242 V CA -0.849 61.521 62.300 0.117 0.000 0.901 242 V CB 1.859 33.750 31.823 0.114 0.000 1.003 242 V HN 0.608 nan 8.190 nan 0.000 0.425 243 I N 3.595 124.220 120.570 0.091 0.000 2.382 243 I HA 0.394 4.564 4.170 -0.000 0.000 0.285 243 I C -0.207 175.949 176.117 0.065 0.000 1.007 243 I CA -0.664 60.675 61.300 0.065 0.000 1.142 243 I CB 1.568 39.615 38.000 0.078 0.000 1.289 243 I HN 0.567 nan 8.210 nan 0.000 0.453 244 N N 6.205 124.923 118.700 0.029 0.000 2.482 244 N HA 0.165 4.905 4.740 -0.000 0.000 0.242 244 N C 0.677 176.197 175.510 0.016 0.000 1.100 244 N CA 0.101 53.160 53.050 0.014 0.000 0.946 244 N CB 1.903 40.376 38.487 -0.023 0.000 1.227 244 N HN 0.557 nan 8.380 nan 0.000 0.508 245 V N -0.609 119.325 119.914 0.033 0.000 2.991 245 V HA 0.217 4.337 4.120 -0.000 0.000 0.355 245 V C 0.868 176.975 176.094 0.021 0.000 1.384 245 V CA -0.639 61.684 62.300 0.039 0.000 1.171 245 V CB -0.181 31.685 31.823 0.071 0.000 1.190 245 V HN 0.384 nan 8.190 nan 0.000 0.540 246 S N 0.314 116.007 115.700 -0.012 0.000 2.655 246 S HA 0.547 5.017 4.470 -0.000 0.000 0.265 246 S C 0.242 174.794 174.600 -0.080 0.000 1.240 246 S CA 0.020 58.186 58.200 -0.058 0.000 0.986 246 S CB 1.733 64.867 63.200 -0.110 0.000 0.985 246 S HN 0.477 nan 8.310 nan 0.000 0.562 247 V N 1.564 121.405 119.914 -0.120 0.000 2.852 247 V HA 0.432 4.552 4.120 -0.000 0.000 0.359 247 V C 0.278 176.339 176.094 -0.055 0.000 1.244 247 V CA -0.153 62.084 62.300 -0.105 0.000 1.371 247 V CB -0.638 31.012 31.823 -0.289 0.000 1.491 247 V HN 0.840 nan 8.190 nan 0.000 0.603 248 S N -0.153 115.501 115.700 -0.077 0.000 2.672 248 S HA 0.369 4.839 4.470 -0.000 0.000 0.291 248 S C 0.619 175.175 174.600 -0.074 0.000 1.145 248 S CA -0.493 57.654 58.200 -0.089 0.000 1.013 248 S CB 2.092 65.187 63.200 -0.175 0.000 1.017 248 S HN 0.501 nan 8.310 nan 0.000 0.487 249 E N 3.480 123.649 120.200 -0.051 0.000 2.208 249 E HA -0.054 4.296 4.350 -0.000 0.000 0.193 249 E C 1.870 178.435 176.600 -0.059 0.000 0.988 249 E CA 1.031 57.401 56.400 -0.050 0.000 0.828 249 E CB -0.026 29.653 29.700 -0.034 0.000 0.763 249 E HN 0.828 nan 8.360 nan 0.000 0.478 250 A N 1.044 123.827 122.820 -0.061 0.000 1.969 250 A HA -0.047 4.273 4.320 -0.000 0.000 0.218 250 A C 2.312 179.853 177.584 -0.071 0.000 1.169 250 A CA 1.446 53.447 52.037 -0.060 0.000 0.635 250 A CB -0.401 18.568 19.000 -0.050 0.000 0.810 250 A HN 0.325 nan 8.150 nan 0.000 0.445 251 A N -0.145 122.616 122.820 -0.098 0.000 1.969 251 A HA -0.022 4.298 4.320 -0.000 0.000 0.218 251 A C 2.041 179.580 177.584 -0.074 0.000 1.169 251 A CA 1.382 53.365 52.037 -0.089 0.000 0.635 251 A CB -0.524 18.392 19.000 -0.141 0.000 0.810 251 A HN 0.499 nan 8.150 nan 0.000 0.445 252 I N -0.899 119.620 120.570 -0.086 0.000 2.353 252 I HA -0.203 3.967 4.170 -0.000 0.000 0.248 252 I C 2.472 178.515 176.117 -0.122 0.000 1.119 252 I CA 1.474 62.715 61.300 -0.099 0.000 1.417 252 I CB -0.240 37.710 38.000 -0.083 0.000 1.078 252 I HN 0.487 nan 8.210 nan 0.000 0.421 253 E N 1.338 121.478 120.200 -0.100 0.000 2.058 253 E HA -0.259 4.091 4.350 -0.000 0.000 0.194 253 E C 2.267 178.786 176.600 -0.135 0.000 0.997 253 E CA 1.478 57.819 56.400 -0.098 0.000 0.801 253 E CB -0.040 29.620 29.700 -0.066 0.000 0.746 253 E HN 0.484 nan 8.360 nan 0.000 0.450 254 A N 0.584 123.326 122.820 -0.129 0.000 2.015 254 A HA -0.152 4.168 4.320 -0.000 0.000 0.219 254 A C 2.247 179.507 177.584 -0.539 0.000 1.163 254 A CA 1.674 53.619 52.037 -0.153 0.000 0.646 254 A CB -0.575 18.450 19.000 0.041 0.000 0.806 254 A HN 0.424 nan 8.150 nan 0.000 0.448 255 S N -0.125 115.224 115.700 -0.585 0.000 2.447 255 S HA -0.142 4.328 4.470 -0.000 0.000 0.233 255 S C 1.816 176.012 174.600 -0.673 0.000 1.006 255 S CA 1.729 59.353 58.200 -0.960 0.000 0.957 255 S CB -1.178 61.777 63.200 -0.409 0.000 0.773 255 S HN 0.774 nan 8.310 nan 0.000 0.507 256 T N -0.642 113.677 114.554 -0.392 0.000 3.055 256 T HA 0.192 4.542 4.350 -0.000 0.000 0.265 256 T C 1.705 176.273 174.700 -0.220 0.000 1.111 256 T CA 0.153 62.107 62.100 -0.244 0.000 1.118 256 T CB -0.205 68.570 68.868 -0.156 0.000 0.909 256 T HN 0.482 nan 8.240 nan 0.000 0.501 257 R N -0.312 120.026 120.500 -0.271 0.000 2.250 257 R HA 0.198 4.538 4.340 -0.000 0.000 0.194 257 R C 1.316 177.568 176.300 -0.081 0.000 0.927 257 R CA 0.397 56.411 56.100 -0.143 0.000 1.052 257 R CB 0.069 30.317 30.300 -0.088 0.000 1.055 257 R HN 0.661 nan 8.270 nan 0.000 0.537 258 Y N -0.917 119.349 120.300 -0.056 0.000 2.468 258 Y HA 0.329 4.878 4.550 -0.000 0.000 0.268 258 Y C 0.348 176.200 175.900 -0.079 0.000 1.177 258 Y CA -1.188 56.870 58.100 -0.070 0.000 1.265 258 Y CB -0.385 38.031 38.460 -0.073 0.000 1.103 258 Y HN -0.265 nan 8.280 nan 0.000 0.522 259 V N 2.769 122.662 119.914 -0.035 0.000 2.498 259 V HA 0.293 4.413 4.120 -0.000 0.000 0.279 259 V C 0.540 176.602 176.094 -0.054 0.000 1.048 259 V CA -0.873 61.413 62.300 -0.023 0.000 0.967 259 V CB 0.751 32.517 31.823 -0.095 0.000 0.988 259 V HN 0.500 nan 8.190 nan 0.000 0.473 260 R N 4.741 125.187 120.500 -0.089 0.000 2.638 260 R HA 0.296 4.636 4.340 -0.000 0.000 0.268 260 R C 0.477 176.707 176.300 -0.116 0.000 1.006 260 R CA 0.496 56.505 56.100 -0.152 0.000 1.088 260 R CB 0.318 30.430 30.300 -0.314 0.000 0.950 260 R HN 1.023 nan 8.270 nan 0.000 0.419 261 A N 3.736 126.496 122.820 -0.101 0.000 2.565 261 A HA -0.035 4.285 4.320 -0.000 0.000 0.237 261 A C 0.442 177.981 177.584 -0.075 0.000 1.053 261 A CA 0.407 52.397 52.037 -0.079 0.000 0.755 261 A CB 0.029 18.990 19.000 -0.066 0.000 0.980 261 A HN 1.070 nan 8.150 nan 0.000 0.506 262 N N -0.343 118.323 118.700 -0.056 0.000 2.955 262 N HA -0.176 4.564 4.740 -0.000 0.000 0.230 262 N C 0.667 176.158 175.510 -0.031 0.000 0.891 262 N CA 1.704 54.732 53.050 -0.036 0.000 1.002 262 N CB -1.795 36.683 38.487 -0.016 0.000 1.063 262 N HN 1.185 nan 8.380 nan 0.000 0.601 263 G N -0.505 108.262 108.800 -0.055 0.000 2.621 263 G HA2 0.516 4.476 3.960 -0.000 0.000 0.271 263 G HA3 0.516 4.476 3.960 -0.000 0.000 0.271 263 G C -0.348 174.532 174.900 -0.034 0.000 1.236 263 G CA 0.394 45.467 45.100 -0.045 0.000 0.958 263 G HN 0.093 nan 8.290 nan 0.000 0.512 264 T N 0.101 114.642 114.554 -0.022 0.000 2.879 264 T HA 0.512 4.861 4.350 -0.000 0.000 0.290 264 T C -0.404 174.277 174.700 -0.030 0.000 0.993 264 T CA -0.224 61.859 62.100 -0.027 0.000 0.975 264 T CB 1.597 70.454 68.868 -0.019 0.000 0.981 264 T HN 0.420 nan 8.240 nan 0.000 0.439 265 T N 3.045 117.570 114.554 -0.049 0.000 2.767 265 T HA 0.525 4.875 4.350 -0.000 0.000 0.284 265 T C 0.016 174.686 174.700 -0.051 0.000 0.973 265 T CA -0.488 61.576 62.100 -0.060 0.000 0.996 265 T CB 0.851 69.655 68.868 -0.106 0.000 0.927 265 T HN 0.327 nan 8.240 nan 0.000 0.456 266 V N 5.194 125.087 119.914 -0.036 0.000 2.472 266 V HA 0.457 4.577 4.120 -0.000 0.000 0.290 266 V C -0.076 175.995 176.094 -0.038 0.000 1.037 266 V CA -0.906 61.374 62.300 -0.033 0.000 0.908 266 V CB 1.378 33.190 31.823 -0.019 0.000 0.985 266 V HN 0.723 nan 8.190 nan 0.000 0.454 267 L N 4.696 125.889 121.223 -0.050 0.000 2.282 267 L HA 0.534 4.874 4.340 -0.000 0.000 0.288 267 L C 0.408 177.248 176.870 -0.050 0.000 1.033 267 L CA -0.143 54.662 54.840 -0.059 0.000 0.807 267 L CB 1.527 43.537 42.059 -0.082 0.000 1.209 267 L HN 0.482 nan 8.230 nan 0.000 0.423 268 V N 1.326 121.217 119.914 -0.038 0.000 3.161 268 V HA 0.222 4.342 4.120 -0.000 0.000 0.221 268 V C 1.173 177.251 176.094 -0.026 0.000 1.296 268 V CA 0.466 62.754 62.300 -0.021 0.000 1.306 268 V CB 0.248 32.075 31.823 0.006 0.000 1.171 268 V HN 0.826 nan 8.190 nan 0.000 0.513 269 G N 0.483 109.277 108.800 -0.010 0.000 2.554 269 G HA2 0.331 4.291 3.960 -0.000 0.000 0.238 269 G HA3 0.331 4.291 3.960 -0.000 0.000 0.238 269 G C -0.344 174.539 174.900 -0.027 0.000 1.259 269 G CA 0.014 45.124 45.100 0.016 0.000 0.843 269 G HN 0.281 nan 8.290 nan 0.000 0.582 270 M N 2.707 122.318 119.600 0.019 0.000 2.389 270 M HA 0.214 4.693 4.480 -0.000 0.000 0.206 270 M C -2.467 173.799 176.300 -0.058 0.000 0.976 270 M CA -1.385 53.849 55.300 -0.110 0.000 0.648 270 M CB 2.227 34.578 32.600 -0.416 0.000 1.474 270 M HN 0.233 nan 8.290 nan 0.000 0.398 271 P HA 0.112 nan 4.420 nan 0.000 0.269 271 P C -0.291 177.034 177.300 0.042 0.000 1.209 271 P CA -0.110 63.024 63.100 0.056 0.000 0.776 271 P CB 0.566 32.294 31.700 0.045 0.000 0.876 272 A N 2.833 125.711 122.820 0.096 0.000 2.584 272 A HA 0.327 4.646 4.320 -0.000 0.000 0.239 272 A C 1.657 179.283 177.584 0.069 0.000 1.043 272 A CA 0.816 52.919 52.037 0.109 0.000 0.756 272 A CB -1.578 17.495 19.000 0.123 0.000 0.963 272 A HN 0.919 nan 8.150 nan 0.000 0.511 273 G N 1.106 109.947 108.800 0.068 0.000 2.186 273 G HA2 0.068 4.027 3.960 -0.000 0.000 0.266 273 G HA3 0.068 4.027 3.960 -0.000 0.000 0.266 273 G C 0.691 175.591 174.900 -0.000 0.000 0.982 273 G CA 0.827 45.947 45.100 0.032 0.000 0.670 273 G HN 2.345 nan 8.290 nan 0.000 0.533 274 A N -0.393 122.420 122.820 -0.012 0.000 2.540 274 A HA 0.563 4.883 4.320 -0.000 0.000 0.239 274 A C 0.561 178.112 177.584 -0.056 0.000 1.061 274 A CA 0.935 52.950 52.037 -0.037 0.000 0.758 274 A CB 0.289 19.260 19.000 -0.049 0.000 0.991 274 A HN 0.506 nan 8.150 nan 0.000 0.502 275 K N 0.975 121.344 120.400 -0.052 0.000 2.371 275 K HA 0.461 4.781 4.320 -0.000 0.000 0.251 275 K C -1.270 175.293 176.600 -0.062 0.000 0.934 275 K CA -0.478 55.774 56.287 -0.058 0.000 0.798 275 K CB 2.147 34.619 32.500 -0.045 0.000 1.204 275 K HN 0.673 nan 8.250 nan 0.000 0.427 276 C N 3.516 122.774 119.300 -0.069 0.000 2.239 276 C HA 0.504 4.963 4.460 -0.000 0.000 0.325 276 C C -0.342 174.611 174.990 -0.061 0.000 1.231 276 C CA -0.373 58.603 59.018 -0.070 0.000 1.652 276 C CB -1.213 26.479 27.740 -0.080 0.000 2.284 276 C HN 0.775 nan 8.230 nan 0.000 0.499 277 C N 5.207 124.473 119.300 -0.057 0.000 2.345 277 C HA 0.853 5.313 4.460 -0.000 0.000 0.323 277 C C 0.181 175.142 174.990 -0.049 0.000 1.276 277 C CA -0.261 58.729 59.018 -0.047 0.000 1.543 277 C CB 0.348 28.064 27.740 -0.040 0.000 2.211 277 C HN 1.009 nan 8.230 nan 0.000 0.493 278 S N 1.053 116.729 115.700 -0.041 0.000 2.588 278 S HA 0.558 5.028 4.470 -0.000 0.000 0.275 278 S C -1.431 173.158 174.600 -0.017 0.000 1.130 278 S CA -0.687 57.491 58.200 -0.037 0.000 0.855 278 S CB 1.379 64.550 63.200 -0.048 0.000 1.116 278 S HN 0.714 nan 8.310 nan 0.000 0.472 279 D N 0.746 121.145 120.400 -0.002 0.000 2.383 279 D HA 0.292 4.932 4.640 -0.000 0.000 0.252 279 D C 1.230 177.555 176.300 0.041 0.000 1.166 279 D CA -0.270 53.746 54.000 0.028 0.000 0.879 279 D CB 0.988 41.819 40.800 0.051 0.000 1.164 279 D HN 0.280 nan 8.370 nan 0.000 0.462 280 V N 4.491 124.434 119.914 0.047 0.000 2.287 280 V HA -0.225 3.895 4.120 -0.000 0.000 0.248 280 V C 1.941 178.072 176.094 0.061 0.000 1.053 280 V CA 1.586 63.909 62.300 0.038 0.000 1.027 280 V CB -0.855 30.988 31.823 0.034 0.000 0.646 280 V HN 0.679 nan 8.190 nan 0.000 0.447 281 F N 1.791 121.725 119.950 -0.027 0.000 2.043 281 F HA -0.286 4.240 4.527 -0.000 0.000 0.297 281 F C 2.369 178.152 175.800 -0.028 0.000 1.121 281 F CA 2.447 60.432 58.000 -0.025 0.000 1.199 281 F CB -0.540 38.447 39.000 -0.023 0.000 0.968 281 F HN 0.215 nan 8.300 nan 0.000 0.478 282 N N 0.168 118.997 118.700 0.216 0.000 2.037 282 N HA -0.291 4.449 4.740 -0.000 0.000 0.196 282 N C 1.945 177.425 175.510 -0.050 0.000 1.034 282 N CA 2.086 55.187 53.050 0.085 0.000 0.861 282 N CB -0.497 38.038 38.487 0.080 0.000 1.039 282 N HN 0.543 nan 8.380 nan 0.000 0.427 283 Q N -0.723 119.051 119.800 -0.044 0.000 2.297 283 Q HA -0.032 4.308 4.340 -0.000 0.000 0.204 283 Q C 1.675 177.619 176.000 -0.092 0.000 0.962 283 Q CA 0.694 56.458 55.803 -0.064 0.000 0.879 283 Q CB 0.255 28.963 28.738 -0.049 0.000 0.947 283 Q HN 0.278 nan 8.270 nan 0.000 0.462 284 V N -0.634 119.202 119.914 -0.129 0.000 2.273 284 V HA -0.192 3.928 4.120 -0.000 0.000 0.242 284 V C 2.185 178.160 176.094 -0.197 0.000 1.035 284 V CA 1.190 63.397 62.300 -0.155 0.000 1.013 284 V CB -0.376 31.343 31.823 -0.173 0.000 0.652 284 V HN 0.164 nan 8.190 nan 0.000 0.452 285 V N 0.137 119.861 119.914 -0.317 0.000 2.392 285 V HA -0.269 3.851 4.120 -0.000 0.000 0.249 285 V C 2.208 178.196 176.094 -0.177 0.000 1.059 285 V CA 2.041 64.147 62.300 -0.325 0.000 1.051 285 V CB -0.668 30.823 31.823 -0.554 0.000 0.658 285 V HN 0.555 nan 8.190 nan 0.000 0.455 286 K N -0.585 119.732 120.400 -0.140 0.000 2.404 286 K HA 0.177 4.497 4.320 -0.000 0.000 0.194 286 K C 0.709 177.261 176.600 -0.079 0.000 1.023 286 K CA 0.455 56.687 56.287 -0.091 0.000 1.094 286 K CB 0.390 32.847 32.500 -0.072 0.000 0.841 286 K HN 0.370 nan 8.250 nan 0.000 0.523 287 S N 1.296 116.944 115.700 -0.087 0.000 3.550 287 S HA -0.162 4.308 4.470 -0.000 0.000 0.372 287 S C -0.012 174.554 174.600 -0.057 0.000 0.966 287 S CA 0.377 58.536 58.200 -0.069 0.000 1.229 287 S CB -1.492 61.673 63.200 -0.058 0.000 0.917 287 S HN 0.293 nan 8.310 nan 0.000 0.496 288 I N 1.570 122.103 120.570 -0.061 0.000 2.385 288 I HA 0.298 4.467 4.170 -0.000 0.000 0.294 288 I C 0.539 176.625 176.117 -0.053 0.000 0.988 288 I CA -0.142 61.123 61.300 -0.058 0.000 1.265 288 I CB 1.642 39.601 38.000 -0.067 0.000 1.388 288 I HN 0.201 nan 8.210 nan 0.000 0.480 289 S N 6.672 122.344 115.700 -0.047 0.000 2.509 289 S HA 0.668 5.138 4.470 -0.000 0.000 0.297 289 S C -0.395 174.175 174.600 -0.050 0.000 1.118 289 S CA -0.611 57.563 58.200 -0.043 0.000 1.074 289 S CB 1.469 64.650 63.200 -0.032 0.000 1.038 289 S HN 0.330 nan 8.310 nan 0.000 0.498 290 I N 2.403 122.942 120.570 -0.052 0.000 2.418 290 I HA 0.470 4.640 4.170 -0.000 0.000 0.287 290 I C -1.138 174.947 176.117 -0.053 0.000 1.008 290 I CA -0.786 60.479 61.300 -0.059 0.000 1.104 290 I CB 1.777 39.736 38.000 -0.068 0.000 1.264 290 I HN 0.267 nan 8.210 nan 0.000 0.438 291 V N 4.876 124.759 119.914 -0.051 0.000 2.525 291 V HA 0.486 4.605 4.120 -0.000 0.000 0.299 291 V C 0.529 176.593 176.094 -0.049 0.000 1.034 291 V CA -0.683 61.590 62.300 -0.044 0.000 0.863 291 V CB 1.794 33.597 31.823 -0.032 0.000 0.999 291 V HN 0.878 nan 8.190 nan 0.000 0.423 292 G N 2.353 111.118 108.800 -0.058 0.000 2.378 292 G HA2 0.408 4.368 3.960 -0.000 0.000 0.255 292 G HA3 0.408 4.368 3.960 -0.000 0.000 0.255 292 G C -0.133 174.746 174.900 -0.034 0.000 1.270 292 G CA 0.031 45.091 45.100 -0.068 0.000 0.876 292 G HN 0.626 nan 8.290 nan 0.000 0.521 293 S N 0.997 116.688 115.700 -0.015 0.000 2.552 293 S HA 0.455 4.925 4.470 -0.000 0.000 0.314 293 S C -1.546 173.120 174.600 0.111 0.000 1.099 293 S CA -0.548 57.670 58.200 0.031 0.000 1.070 293 S CB 0.774 63.978 63.200 0.008 0.000 0.998 293 S HN 0.496 nan 8.310 nan 0.000 0.474 294 Y N 7.117 127.392 120.300 -0.041 0.000 2.388 294 Y HA 0.411 4.961 4.550 -0.000 0.000 0.328 294 Y C 0.799 176.712 175.900 0.021 0.000 0.963 294 Y CA -0.632 57.452 58.100 -0.027 0.000 1.240 294 Y CB -0.352 38.091 38.460 -0.028 0.000 1.118 294 Y HN 0.653 nan 8.280 nan 0.000 0.484 295 V N 2.596 122.478 119.914 -0.053 0.000 0.690 295 V HA -0.263 3.856 4.120 -0.000 0.000 0.092 295 V C 0.355 176.443 176.094 -0.009 0.000 0.778 295 V CA 0.988 63.246 62.300 -0.070 0.000 3.099 295 V CB -1.678 30.075 31.823 -0.118 0.000 0.188 295 V HN 1.383 nan 8.190 nan 0.000 0.082 296 G N 0.104 108.905 108.800 0.002 0.000 2.660 296 G HA2 0.744 4.704 3.960 -0.000 0.000 0.290 296 G HA3 0.744 4.704 3.960 -0.000 0.000 0.290 296 G C -1.146 173.784 174.900 0.050 0.000 1.432 296 G CA -0.319 44.807 45.100 0.043 0.000 0.807 296 G HN 1.757 nan 8.290 nan 0.000 0.485 297 N N -1.250 117.495 118.700 0.075 0.000 2.643 297 N HA 0.338 5.078 4.740 -0.000 0.000 0.305 297 N C 1.183 176.751 175.510 0.097 0.000 1.283 297 N CA -0.896 52.201 53.050 0.078 0.000 0.946 297 N CB 0.917 39.453 38.487 0.080 0.000 1.149 297 N HN 0.460 nan 8.380 nan 0.000 0.600 298 R N -1.117 119.442 120.500 0.097 0.000 2.105 298 R HA -0.095 4.245 4.340 -0.000 0.000 0.239 298 R C 1.820 178.188 176.300 0.112 0.000 1.135 298 R CA 1.754 57.921 56.100 0.112 0.000 0.967 298 R CB -0.773 29.593 30.300 0.110 0.000 0.861 298 R HN 0.707 nan 8.270 nan 0.000 0.442 299 A N 1.545 124.430 122.820 0.108 0.000 1.873 299 A HA -0.162 4.158 4.320 -0.000 0.000 0.215 299 A C 1.569 179.248 177.584 0.158 0.000 1.186 299 A CA 1.568 53.675 52.037 0.116 0.000 0.616 299 A CB -0.323 18.742 19.000 0.107 0.000 0.823 299 A HN 0.165 nan 8.150 nan 0.000 0.442 300 D N -0.029 120.480 120.400 0.182 0.000 2.158 300 D HA -0.128 4.512 4.640 -0.000 0.000 0.197 300 D C 1.986 178.395 176.300 0.182 0.000 0.995 300 D CA 1.890 56.043 54.000 0.255 0.000 0.846 300 D CB -0.845 40.084 40.800 0.214 0.000 0.941 300 D HN 0.442 nan 8.370 nan 0.000 0.456 301 T N 1.197 115.834 114.554 0.138 0.000 2.595 301 T HA -0.223 4.127 4.350 -0.000 0.000 0.264 301 T C 1.937 176.704 174.700 0.112 0.000 1.058 301 T CA 1.545 63.716 62.100 0.119 0.000 1.166 301 T CB -0.276 68.668 68.868 0.127 0.000 0.863 301 T HN 0.200 nan 8.240 nan 0.000 0.415 302 R N 1.370 121.936 120.500 0.111 0.000 2.113 302 R HA -0.207 4.133 4.340 -0.000 0.000 0.244 302 R C 2.233 178.576 176.300 0.073 0.000 1.142 302 R CA 2.148 58.301 56.100 0.088 0.000 0.953 302 R CB -0.276 30.063 30.300 0.066 0.000 0.860 302 R HN 0.549 nan 8.270 nan 0.000 0.438 303 E N -0.124 120.124 120.200 0.081 0.000 2.072 303 E HA -0.153 4.197 4.350 -0.000 0.000 0.191 303 E C 2.050 178.645 176.600 -0.009 0.000 0.985 303 E CA 1.162 57.593 56.400 0.050 0.000 0.801 303 E CB -0.135 29.664 29.700 0.165 0.000 0.750 303 E HN 0.539 nan 8.360 nan 0.000 0.452 304 A N 1.212 123.962 122.820 -0.117 0.000 1.898 304 A HA -0.138 4.182 4.320 -0.000 0.000 0.216 304 A C 2.201 179.951 177.584 0.277 0.000 1.181 304 A CA 0.961 52.987 52.037 -0.018 0.000 0.620 304 A CB -0.638 18.323 19.000 -0.064 0.000 0.819 304 A HN 0.127 nan 8.150 nan 0.000 0.442 305 L N -0.661 120.676 121.223 0.190 0.000 2.079 305 L HA -0.232 4.108 4.340 -0.000 0.000 0.210 305 L C 2.369 179.380 176.870 0.236 0.000 1.081 305 L CA 1.830 56.802 54.840 0.220 0.000 0.752 305 L CB -0.558 41.598 42.059 0.162 0.000 0.896 305 L HN 0.462 nan 8.230 nan 0.000 0.433 306 D N -0.204 120.275 120.400 0.131 0.000 2.123 306 D HA -0.229 4.410 4.640 -0.000 0.000 0.196 306 D C 1.977 178.256 176.300 -0.034 0.000 0.992 306 D CA 1.462 55.467 54.000 0.007 0.000 0.833 306 D CB -0.036 40.694 40.800 -0.118 0.000 0.954 306 D HN 0.187 nan 8.370 nan 0.000 0.455 307 F N -0.603 119.341 119.950 -0.011 0.000 2.216 307 F HA -0.042 4.485 4.527 -0.000 0.000 0.300 307 F C 1.963 177.726 175.800 -0.061 0.000 1.085 307 F CA 0.638 58.597 58.000 -0.068 0.000 1.326 307 F CB -0.547 38.366 39.000 -0.145 0.000 1.027 307 F HN 0.033 nan 8.300 nan 0.000 0.497 308 F N 0.795 120.792 119.950 0.077 0.000 2.128 308 F HA -0.041 4.486 4.527 -0.000 0.000 0.295 308 F C 2.334 178.135 175.800 0.000 0.000 1.100 308 F CA 1.081 59.091 58.000 0.017 0.000 1.260 308 F CB -0.747 38.283 39.000 0.050 0.000 1.009 308 F HN -0.101 nan 8.300 nan 0.000 0.476 309 A N 0.962 123.788 122.820 0.009 0.000 1.917 309 A HA -0.225 4.095 4.320 -0.000 0.000 0.219 309 A C 2.294 179.769 177.584 -0.181 0.000 1.182 309 A CA 1.801 53.776 52.037 -0.103 0.000 0.633 309 A CB -0.798 18.204 19.000 0.004 0.000 0.819 309 A HN 0.472 nan 8.150 nan 0.000 0.448 310 R N -1.372 119.039 120.500 -0.149 0.000 2.316 310 R HA 0.071 4.411 4.340 -0.000 0.000 0.202 310 R C 1.208 177.409 176.300 -0.166 0.000 1.029 310 R CA 0.589 56.597 56.100 -0.152 0.000 1.018 310 R CB -0.340 29.865 30.300 -0.159 0.000 0.888 310 R HN 0.790 nan 8.270 nan 0.000 0.471 311 G N 1.009 109.670 108.800 -0.233 0.000 2.182 311 G HA2 -0.242 3.717 3.960 -0.000 0.000 0.248 311 G HA3 -0.242 3.717 3.960 -0.000 0.000 0.248 311 G C 0.462 175.271 174.900 -0.152 0.000 1.042 311 G CA -0.041 44.912 45.100 -0.246 0.000 0.775 311 G HN 0.307 nan 8.290 nan 0.000 0.501 312 L N -0.956 120.203 121.223 -0.106 0.000 2.513 312 L HA 0.364 4.704 4.340 -0.000 0.000 0.222 312 L C 1.224 178.031 176.870 -0.105 0.000 1.096 312 L CA 0.904 55.705 54.840 -0.066 0.000 0.857 312 L CB 0.527 42.601 42.059 0.025 0.000 1.026 312 L HN 0.508 nan 8.230 nan 0.000 0.469 313 V N -2.407 117.430 119.914 -0.128 0.000 2.841 313 V HA 0.620 4.740 4.120 -0.000 0.000 0.310 313 V C -0.985 175.119 176.094 0.016 0.000 1.090 313 V CA -0.730 61.478 62.300 -0.152 0.000 0.930 313 V CB 2.251 33.782 31.823 -0.487 0.000 1.014 313 V HN 0.116 nan 8.190 nan 0.000 0.425 314 K N 2.421 122.850 120.400 0.049 0.000 2.588 314 K HA 0.529 4.849 4.320 -0.000 0.000 0.250 314 K C -0.767 175.890 176.600 0.094 0.000 0.972 314 K CA -0.217 56.150 56.287 0.134 0.000 0.821 314 K CB 2.165 34.700 32.500 0.058 0.000 1.249 314 K HN 1.026 nan 8.250 nan 0.000 0.442 315 S N 3.856 119.622 115.700 0.110 0.000 2.533 315 S HA 0.278 4.748 4.470 -0.000 0.000 0.282 315 S C -2.343 172.277 174.600 0.034 0.000 1.304 315 S CA -0.991 57.250 58.200 0.068 0.000 1.063 315 S CB 0.363 63.595 63.200 0.053 0.000 0.881 315 S HN 0.311 nan 8.310 nan 0.000 0.493 316 P HA 0.268 nan 4.420 nan 0.000 0.271 316 P C -0.713 176.560 177.300 -0.045 0.000 1.380 316 P CA -0.148 62.947 63.100 -0.009 0.000 0.992 316 P CB -0.392 31.310 31.700 0.004 0.000 1.230 317 I N -0.665 119.861 120.570 -0.073 0.000 2.493 317 I HA 0.576 4.746 4.170 -0.000 0.000 0.298 317 I C -0.151 175.844 176.117 -0.204 0.000 0.998 317 I CA -1.125 60.096 61.300 -0.132 0.000 1.137 317 I CB 2.367 40.310 38.000 -0.095 0.000 1.310 317 I HN -0.071 nan 8.210 nan 0.000 0.445 318 K N 4.198 124.374 120.400 -0.374 0.000 2.206 318 K HA 0.623 4.943 4.320 -0.000 0.000 0.264 318 K C -1.233 175.205 176.600 -0.269 0.000 0.967 318 K CA -0.769 55.280 56.287 -0.397 0.000 0.844 318 K CB 2.278 34.352 32.500 -0.710 0.000 1.099 318 K HN 0.526 nan 8.250 nan 0.000 0.441 319 V N 4.946 124.792 119.914 -0.114 0.000 2.333 319 V HA 0.277 4.396 4.120 -0.000 0.000 0.274 319 V C 0.014 176.138 176.094 0.050 0.000 1.028 319 V CA -0.738 61.559 62.300 -0.005 0.000 0.851 319 V CB 0.793 32.615 31.823 -0.001 0.000 1.000 319 V HN 0.561 nan 8.190 nan 0.000 0.456 320 V N 2.162 122.135 119.914 0.098 0.000 3.158 320 V HA 0.994 5.114 4.120 -0.000 0.000 0.315 320 V C 0.549 176.658 176.094 0.025 0.000 1.148 320 V CA -0.699 61.645 62.300 0.074 0.000 1.042 320 V CB 1.673 33.566 31.823 0.117 0.000 1.101 320 V HN 0.796 nan 8.190 nan 0.000 0.448 321 G N -0.099 108.680 108.800 -0.034 0.000 2.432 321 G HA2 0.403 4.363 3.960 -0.000 0.000 0.257 321 G HA3 0.403 4.363 3.960 -0.000 0.000 0.257 321 G C 0.327 175.141 174.900 -0.143 0.000 1.238 321 G CA -0.017 45.032 45.100 -0.085 0.000 0.838 321 G HN 1.139 nan 8.290 nan 0.000 0.547 322 L N 2.653 123.796 121.223 -0.134 0.000 2.042 322 L HA -0.142 4.198 4.340 -0.000 0.000 0.210 322 L C 2.865 179.581 176.870 -0.257 0.000 1.076 322 L CA 2.773 57.519 54.840 -0.157 0.000 0.749 322 L CB -0.621 41.420 42.059 -0.029 0.000 0.893 322 L HN 0.630 nan 8.230 nan 0.000 0.432 323 S N -3.144 112.300 115.700 -0.426 0.000 2.571 323 S HA -0.134 4.336 4.470 -0.000 0.000 0.245 323 S C 1.446 175.802 174.600 -0.407 0.000 0.976 323 S CA 1.318 59.092 58.200 -0.710 0.000 0.954 323 S CB -0.955 61.530 63.200 -1.191 0.000 0.756 323 S HN 0.569 nan 8.310 nan 0.000 0.535 324 T N 1.183 115.543 114.554 -0.323 0.000 3.023 324 T HA 0.305 4.655 4.350 -0.000 0.000 0.253 324 T C 1.251 175.738 174.700 -0.355 0.000 1.038 324 T CA -0.024 61.910 62.100 -0.276 0.000 0.962 324 T CB -0.103 68.645 68.868 -0.201 0.000 1.018 324 T HN 0.285 nan 8.240 nan 0.000 0.521 325 L N 2.820 123.769 121.223 -0.458 0.000 2.021 325 L HA -0.076 4.264 4.340 -0.000 0.000 0.215 325 L C -1.047 175.354 176.870 -0.782 0.000 1.074 325 L CA 2.347 56.757 54.840 -0.718 0.000 0.760 325 L CB -1.176 40.357 42.059 -0.877 0.000 0.889 325 L HN 0.101 nan 8.230 nan 0.000 0.433 326 P HA -0.203 nan 4.420 nan 0.000 0.217 326 P C 1.363 178.532 177.300 -0.218 0.000 1.151 326 P CA 1.737 64.625 63.100 -0.353 0.000 0.849 326 P CB -0.091 31.479 31.700 -0.216 0.000 0.787 327 E N -0.874 119.180 120.200 -0.243 0.000 2.072 327 E HA -0.117 4.233 4.350 -0.000 0.000 0.191 327 E C 2.085 178.531 176.600 -0.255 0.000 0.985 327 E CA 0.901 57.186 56.400 -0.191 0.000 0.801 327 E CB -0.545 29.047 29.700 -0.181 0.000 0.750 327 E HN 0.278 nan 8.360 nan 0.000 0.452 328 I N 0.693 121.018 120.570 -0.408 0.000 2.163 328 I HA -0.307 3.863 4.170 -0.000 0.000 0.243 328 I C 2.270 178.234 176.117 -0.255 0.000 1.085 328 I CA 1.158 62.146 61.300 -0.519 0.000 1.347 328 I CB -0.350 37.281 38.000 -0.615 0.000 1.044 328 I HN 0.085 nan 8.210 nan 0.000 0.408 329 Y N 1.198 121.336 120.300 -0.271 0.000 2.207 329 Y HA -0.280 4.270 4.550 -0.000 0.000 0.287 329 Y C 2.642 178.482 175.900 -0.100 0.000 1.156 329 Y CA 1.426 59.409 58.100 -0.194 0.000 1.182 329 Y CB -1.028 37.341 38.460 -0.152 0.000 0.979 329 Y HN 0.383 nan 8.280 nan 0.000 0.521 330 E N 0.701 120.956 120.200 0.092 0.000 2.051 330 E HA -0.270 4.080 4.350 -0.000 0.000 0.192 330 E C 2.092 178.703 176.600 0.018 0.000 0.991 330 E CA 1.637 58.078 56.400 0.068 0.000 0.799 330 E CB -0.161 29.566 29.700 0.045 0.000 0.748 330 E HN 0.247 nan 8.360 nan 0.000 0.449 331 K N 0.327 120.698 120.400 -0.048 0.000 2.057 331 K HA -0.087 4.233 4.320 -0.000 0.000 0.207 331 K C 2.258 178.856 176.600 -0.003 0.000 1.049 331 K CA 1.581 57.840 56.287 -0.047 0.000 0.931 331 K CB -0.208 32.200 32.500 -0.153 0.000 0.714 331 K HN 0.183 nan 8.250 nan 0.000 0.440 332 M N 0.686 120.266 119.600 -0.033 0.000 2.062 332 M HA -0.214 4.266 4.480 -0.000 0.000 0.259 332 M C 2.028 178.341 176.300 0.021 0.000 1.076 332 M CA 2.115 57.397 55.300 -0.030 0.000 1.122 332 M CB -0.396 32.106 32.600 -0.164 0.000 1.312 332 M HN 0.272 nan 8.290 nan 0.000 0.412 333 E N 0.358 120.551 120.200 -0.012 0.000 2.108 333 E HA -0.296 4.054 4.350 -0.000 0.000 0.203 333 E C 1.445 178.114 176.600 0.114 0.000 1.022 333 E CA 1.793 58.232 56.400 0.064 0.000 0.823 333 E CB -0.745 29.008 29.700 0.088 0.000 0.744 333 E HN 0.508 nan 8.360 nan 0.000 0.456 334 K N 0.304 120.760 120.400 0.094 0.000 2.585 334 K HA -0.005 4.315 4.320 -0.000 0.000 0.194 334 K C 1.104 177.776 176.600 0.120 0.000 1.037 334 K CA 0.482 56.827 56.287 0.097 0.000 0.964 334 K CB -0.267 32.278 32.500 0.075 0.000 0.787 334 K HN 0.487 nan 8.250 nan 0.000 0.488 335 G N 1.733 110.621 108.800 0.146 0.000 2.187 335 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.261 335 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.261 335 G C 0.504 175.499 174.900 0.159 0.000 1.000 335 G CA 0.580 45.786 45.100 0.177 0.000 0.718 335 G HN 0.488 nan 8.290 nan 0.000 0.519 336 Q N -0.892 118.985 119.800 0.128 0.000 2.451 336 Q HA 0.300 4.640 4.340 -0.000 0.000 0.206 336 Q C 1.186 177.270 176.000 0.141 0.000 0.947 336 Q CA 0.238 56.110 55.803 0.115 0.000 0.937 336 Q CB 0.523 29.313 28.738 0.086 0.000 1.025 336 Q HN 0.709 nan 8.270 nan 0.000 0.511 337 I N 1.587 122.259 120.570 0.170 0.000 2.371 337 I HA 0.081 4.251 4.170 -0.000 0.000 0.290 337 I C -0.369 175.860 176.117 0.186 0.000 1.028 337 I CA -0.610 60.827 61.300 0.228 0.000 1.345 337 I CB 1.335 39.504 38.000 0.282 0.000 1.407 337 I HN -0.196 nan 8.210 nan 0.000 0.501 338 V N 6.780 126.784 119.914 0.149 0.000 2.288 338 V HA 0.576 4.696 4.120 -0.000 0.000 0.266 338 V C 0.876 177.019 176.094 0.081 0.000 1.048 338 V CA 0.208 62.572 62.300 0.106 0.000 0.842 338 V CB -0.300 31.564 31.823 0.068 0.000 1.064 338 V HN 1.186 nan 8.190 nan 0.000 0.472 339 G N 4.912 113.778 108.800 0.109 0.000 2.588 339 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.273 339 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.273 339 G C -0.134 174.827 174.900 0.101 0.000 1.211 339 G CA 0.348 45.503 45.100 0.092 0.000 0.958 339 G HN 0.844 nan 8.290 nan 0.000 0.543 340 R N -0.971 119.553 120.500 0.040 0.000 2.673 340 R HA 0.718 5.058 4.340 -0.000 0.000 0.281 340 R C -1.781 174.501 176.300 -0.030 0.000 0.991 340 R CA -0.799 55.340 56.100 0.066 0.000 0.896 340 R CB 1.009 31.345 30.300 0.059 0.000 1.201 340 R HN 0.536 nan 8.270 nan 0.000 0.457 341 Y N 2.673 122.989 120.300 0.026 0.000 2.331 341 Y HA 0.442 4.991 4.550 -0.000 0.000 0.338 341 Y C 0.052 175.961 175.900 0.014 0.000 0.992 341 Y CA -0.436 57.666 58.100 0.004 0.000 1.121 341 Y CB 1.884 40.328 38.460 -0.027 0.000 1.184 341 Y HN 0.395 nan 8.280 nan 0.000 0.469 342 V N 2.526 122.512 119.914 0.120 0.000 2.732 342 V HA 0.869 4.989 4.120 -0.000 0.000 0.310 342 V C -0.687 175.498 176.094 0.150 0.000 1.053 342 V CA -1.064 61.313 62.300 0.128 0.000 0.957 342 V CB 1.518 33.390 31.823 0.081 0.000 1.018 342 V HN 0.523 nan 8.190 nan 0.000 0.452 343 V N 0.360 120.365 119.914 0.151 0.000 2.384 343 V HA 0.564 4.684 4.120 -0.000 0.000 0.287 343 V C -0.281 175.880 176.094 0.112 0.000 1.020 343 V CA -0.434 61.918 62.300 0.088 0.000 0.850 343 V CB 1.091 32.890 31.823 -0.040 0.000 0.987 343 V HN 0.972 nan 8.190 nan 0.000 0.436 344 D N 4.068 124.519 120.400 0.085 0.000 2.343 344 D HA 0.174 4.814 4.640 -0.000 0.000 0.255 344 D C 1.455 177.680 176.300 -0.126 0.000 1.187 344 D CA 0.603 54.539 54.000 -0.106 0.000 0.875 344 D CB 2.014 42.811 40.800 -0.004 0.000 1.136 344 D HN 0.913 nan 8.370 nan 0.000 0.469 345 T N -0.337 114.101 114.554 -0.193 0.000 3.113 345 T HA -0.089 4.261 4.350 -0.000 0.000 0.256 345 T C 1.744 176.402 174.700 -0.070 0.000 1.131 345 T CA 0.762 62.807 62.100 -0.092 0.000 1.074 345 T CB -0.127 68.679 68.868 -0.104 0.000 0.944 345 T HN 0.271 nan 8.240 nan 0.000 0.516 346 S N 0.713 116.340 115.700 -0.122 0.000 2.406 346 S HA 0.124 4.594 4.470 -0.000 0.000 0.228 346 S C 0.796 175.384 174.600 -0.019 0.000 1.020 346 S CA -0.061 58.100 58.200 -0.064 0.000 0.965 346 S CB -0.203 62.946 63.200 -0.084 0.000 0.798 346 S HN 0.610 nan 8.310 nan 0.000 0.488 347 K N 0.000 120.376 120.400 -0.040 0.000 2.780 347 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 347 K CA 0.000 56.254 56.287 -0.055 0.000 0.838 347 K CB 0.000 32.468 32.500 -0.054 0.000 1.064 347 K HN 0.000 nan 8.250 nan 0.000 0.543