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 3l71_1_B DATA FIRST_RESID 20 DATA SEQUENCE GAEDLEITKL PNGLIIASLE NFSPASRIGV FIKAGSRYET TANLGTAHLL DATA SEQUENCE RLASPLTTKG ASSFRITRGI EAVGGSLSVY STREKMTYCV ECLRDHVDTV DATA SEQUENCE MEYLLNVTTA PEFRPWEVTD LQPQLKVDKA VAFQSPQVGV LENLHAAAYK DATA SEQUENCE TALANPLYCP DYRIGKITSE QLHHFVQNNF TSARMALVGI GVKHSDLKQV DATA SEQUENCE AEQFLNIRSG AGTSSAKATY WGGEIREQNG HSLVHAAVVT EGAAVGSAEA DATA SEQUENCE NAFSVLQHVL GAGPLIKRGS SVTSKLYQGV AKATTQPFDA SAFNVNYSDS DATA SEQUENCE GLFGFYTISQ AAHAGEVIRA AMNQLKAAAQ GGVTEEDVTK AKNQLKATYL DATA SEQUENCE MSVETAQGLL NEIGSEALLS GTHTAPSVVA QKIDSVTSAD VVNAAKKFVS DATA SEQUENCE GKKSMAASGD LGSTPFLDEL 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 20 G HA2 0.000 nan 3.960 nan 0.000 0.244 20 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 20 G C 0.000 174.936 174.900 0.060 0.000 0.946 20 G CA 0.000 44.940 45.100 -0.267 0.000 0.502 21 A N 2.448 125.364 122.820 0.160 0.000 1.258 21 A HA 0.630 4.950 4.320 0.000 0.000 0.218 21 A C -0.663 176.975 177.584 0.089 0.000 1.002 21 A CA 0.123 52.234 52.037 0.124 0.000 0.761 21 A CB -0.162 nan 19.000 nan 0.000 0.750 21 A HN 2.019 nan 8.150 nan 0.000 0.345 22 E N 2.024 122.275 120.200 0.086 0.000 2.500 22 E HA 0.482 4.832 4.350 0.000 0.000 0.288 22 E C -0.594 176.018 176.600 0.020 0.000 1.147 22 E CA -0.189 56.239 56.400 0.047 0.000 0.916 22 E CB 0.536 30.267 29.700 0.052 0.000 1.181 22 E HN 1.869 nan 8.360 nan 0.000 0.433 23 D N 0.399 120.795 120.400 -0.007 0.000 4.808 23 D HA -0.189 4.451 4.640 0.000 0.000 0.304 23 D C -0.782 175.469 176.300 -0.081 0.000 2.360 23 D CA 0.689 54.666 54.000 -0.039 0.000 1.222 23 D CB -0.680 40.098 40.800 -0.035 0.000 1.085 23 D HN 1.232 nan 8.370 nan 0.000 1.266 24 L N -0.631 120.528 121.223 -0.106 0.000 2.986 24 L HA 0.298 4.638 4.340 0.000 0.000 0.224 24 L C -0.835 175.954 176.870 -0.136 0.000 1.096 24 L CA -0.083 54.670 54.840 -0.145 0.000 1.139 24 L CB 0.047 41.934 42.059 -0.286 0.000 1.347 24 L HN 0.569 nan 8.230 nan 0.000 0.651 25 E N 2.466 122.578 120.200 -0.147 0.000 2.425 25 E HA 0.470 4.820 4.350 0.000 0.000 0.258 25 E C -0.087 176.356 176.600 -0.262 0.000 1.151 25 E CA 0.408 56.623 56.400 -0.309 0.000 0.958 25 E CB 1.397 30.736 29.700 -0.603 0.000 0.968 25 E HN 0.504 nan 8.360 nan 0.000 0.451 26 I N 1.211 121.602 120.570 -0.298 0.000 2.580 26 I HA 0.093 4.263 4.170 0.000 0.000 0.268 26 I C -0.856 175.263 176.117 0.004 0.000 1.261 26 I CA -0.116 61.174 61.300 -0.017 0.000 1.115 26 I CB 0.641 38.643 38.000 0.003 0.000 1.387 26 I HN 0.446 nan 8.210 nan 0.000 0.474 27 T N 4.671 119.309 114.554 0.140 0.000 2.729 27 T HA 0.257 4.607 4.350 0.000 0.000 0.298 27 T C 0.136 174.887 174.700 0.085 0.000 1.013 27 T CA -0.454 61.720 62.100 0.123 0.000 0.957 27 T CB 0.763 69.773 68.868 0.236 0.000 1.130 27 T HN 0.556 nan 8.240 nan 0.000 0.526 28 K N 1.050 121.485 120.400 0.060 0.000 3.218 28 K HA 0.258 4.578 4.320 0.000 0.000 0.187 28 K C -0.397 176.223 176.600 0.033 0.000 1.186 28 K CA -0.214 56.098 56.287 0.041 0.000 0.827 28 K CB -0.154 32.364 32.500 0.029 0.000 1.083 28 K HN 0.506 nan 8.250 nan 0.000 0.583 29 L N 1.558 122.802 121.223 0.035 0.000 2.685 29 L HA -0.197 4.143 4.340 0.000 0.000 0.339 29 L C -1.285 175.597 176.870 0.020 0.000 1.305 29 L CA -0.333 54.523 54.840 0.027 0.000 0.835 29 L CB 0.099 42.172 42.059 0.023 0.000 1.035 29 L HN 0.384 nan 8.230 nan 0.000 0.585 30 P HA -0.195 nan 4.420 nan 0.000 0.216 30 P C 0.657 177.964 177.300 0.012 0.000 1.154 30 P CA 1.999 65.106 63.100 0.012 0.000 0.865 30 P CB -0.141 31.564 31.700 0.008 0.000 0.789 31 N N -2.334 116.373 118.700 0.012 0.000 2.461 31 N HA 0.085 4.825 4.740 0.000 0.000 0.188 31 N C 1.044 176.563 175.510 0.015 0.000 1.134 31 N CA 0.592 53.649 53.050 0.012 0.000 0.878 31 N CB -0.230 38.263 38.487 0.011 0.000 0.972 31 N HN 0.121 nan 8.380 nan 0.000 0.456 32 G N 0.716 109.526 108.800 0.017 0.000 2.176 32 G HA2 -0.250 3.710 3.960 0.000 0.000 0.232 32 G HA3 -0.250 3.710 3.960 0.000 0.000 0.232 32 G C -0.214 174.698 174.900 0.020 0.000 0.986 32 G CA -0.090 45.022 45.100 0.019 0.000 0.643 32 G HN 0.339 nan 8.290 nan 0.000 0.522 33 L N 2.371 123.605 121.223 0.019 0.000 2.342 33 L HA 0.635 4.975 4.340 0.000 0.000 0.285 33 L C 0.615 177.498 176.870 0.022 0.000 1.095 33 L CA -0.616 54.236 54.840 0.019 0.000 0.843 33 L CB 0.112 42.182 42.059 0.018 0.000 1.201 33 L HN 0.194 nan 8.230 nan 0.000 0.445 34 I N 6.124 126.707 120.570 0.020 0.000 2.519 34 I HA 0.210 4.380 4.170 0.000 0.000 0.287 34 I C -0.103 176.025 176.117 0.019 0.000 1.047 34 I CA -0.047 61.266 61.300 0.022 0.000 1.381 34 I CB 0.802 38.810 38.000 0.013 0.000 1.417 34 I HN 0.515 nan 8.210 nan 0.000 0.540 35 I N 5.914 126.508 120.570 0.041 0.000 2.448 35 I HA 0.421 4.591 4.170 0.000 0.000 0.281 35 I C 0.102 176.282 176.117 0.105 0.000 1.027 35 I CA -0.354 60.962 61.300 0.026 0.000 1.111 35 I CB 1.494 39.477 38.000 -0.028 0.000 1.236 35 I HN 0.590 nan 8.210 nan 0.000 0.452 36 A N 4.502 127.345 122.820 0.039 0.000 2.279 36 A HA 0.869 5.189 4.320 0.000 0.000 0.303 36 A C -0.143 177.483 177.584 0.070 0.000 1.108 36 A CA -0.376 51.697 52.037 0.060 0.000 0.830 36 A CB 1.483 20.461 19.000 -0.037 0.000 1.106 36 A HN 0.625 nan 8.150 nan 0.000 0.493 37 S N -0.030 115.740 115.700 0.116 0.000 2.556 37 S HA 0.534 5.004 4.470 0.000 0.000 0.280 37 S C -2.077 172.544 174.600 0.034 0.000 1.141 37 S CA -0.450 57.809 58.200 0.099 0.000 0.883 37 S CB 1.107 64.449 63.200 0.236 0.000 1.103 37 S HN 1.984 nan 8.310 nan 0.000 0.453 38 L N 3.105 124.314 121.223 -0.024 0.000 2.543 38 L HA 0.784 5.124 4.340 0.000 0.000 0.265 38 L C -1.190 175.617 176.870 -0.103 0.000 0.945 38 L CA -0.191 54.611 54.840 -0.064 0.000 0.869 38 L CB 1.915 43.928 42.059 -0.075 0.000 1.294 38 L HN 0.837 nan 8.230 nan 0.000 0.405 39 E N 2.769 122.875 120.200 -0.157 0.000 2.055 39 E HA 0.370 4.721 4.350 0.000 0.000 0.274 39 E C -0.302 176.107 176.600 -0.318 0.000 0.949 39 E CA -0.121 56.086 56.400 -0.322 0.000 0.775 39 E CB 0.553 29.967 29.700 -0.478 0.000 1.097 39 E HN 0.595 nan 8.360 nan 0.000 0.404 40 N N 4.244 122.821 118.700 -0.204 0.000 2.238 40 N HA 0.047 4.787 4.740 0.000 0.000 0.222 40 N C -0.447 175.128 175.510 0.107 0.000 1.133 40 N CA -0.522 52.522 53.050 -0.010 0.000 0.854 40 N CB -0.634 37.861 38.487 0.013 0.000 1.041 40 N HN 0.500 nan 8.380 nan 0.000 0.510 41 F N -0.669 119.280 119.950 -0.002 0.000 3.105 41 F HA -0.293 4.234 4.527 0.000 0.000 0.280 41 F C 0.800 176.599 175.800 -0.002 0.000 0.894 41 F CA 0.667 58.665 58.000 -0.003 0.000 0.992 41 F CB -2.308 36.690 39.000 -0.004 0.000 1.047 41 F HN 0.168 nan 8.300 nan 0.000 0.607 42 S N 1.800 117.548 115.700 0.080 0.000 2.562 42 S HA 0.210 4.680 4.470 0.000 0.000 0.281 42 S C -0.275 174.354 174.600 0.049 0.000 1.333 42 S CA -0.813 57.423 58.200 0.060 0.000 1.052 42 S CB 1.013 64.230 63.200 0.028 0.000 0.884 42 S HN 0.097 nan 8.310 nan 0.000 0.506 43 P HA 0.087 nan 4.420 nan 0.000 0.231 43 P C -0.118 177.197 177.300 0.026 0.000 1.158 43 P CA 0.514 63.636 63.100 0.038 0.000 0.763 43 P CB -0.074 31.647 31.700 0.035 0.000 0.805 44 A N -0.755 122.080 122.820 0.024 0.000 2.401 44 A HA 0.629 4.949 4.320 0.000 0.000 0.310 44 A C -0.089 177.503 177.584 0.013 0.000 1.075 44 A CA -0.385 51.666 52.037 0.023 0.000 0.746 44 A CB 1.420 20.437 19.000 0.029 0.000 1.277 44 A HN -0.041 nan 8.150 nan 0.000 0.425 45 S N -0.089 115.620 115.700 0.015 0.000 2.718 45 S HA 0.827 5.297 4.470 0.000 0.000 0.300 45 S C -0.090 174.524 174.600 0.024 0.000 1.117 45 S CA -0.688 57.516 58.200 0.007 0.000 1.002 45 S CB 1.366 64.566 63.200 -0.000 0.000 1.092 45 S HN 0.744 nan 8.310 nan 0.000 0.542 46 R N 1.382 121.898 120.500 0.026 0.000 2.912 46 R HA 0.412 4.752 4.340 0.000 0.000 0.278 46 R C -1.835 174.499 176.300 0.057 0.000 1.533 46 R CA -0.072 56.055 56.100 0.046 0.000 1.061 46 R CB -0.003 30.325 30.300 0.047 0.000 1.313 46 R HN 0.639 nan 8.270 nan 0.000 0.443 47 I N 2.524 123.131 120.570 0.061 0.000 2.566 47 I HA 0.716 4.887 4.170 0.000 0.000 0.303 47 I C 0.615 176.799 176.117 0.112 0.000 0.983 47 I CA -0.778 60.566 61.300 0.072 0.000 1.235 47 I CB 2.113 40.138 38.000 0.042 0.000 1.386 47 I HN 0.748 nan 8.210 nan 0.000 0.494 48 G N 3.277 112.176 108.800 0.165 0.000 2.704 48 G HA2 0.601 4.561 3.960 0.000 0.000 0.293 48 G HA3 0.601 4.561 3.960 0.000 0.000 0.293 48 G C -1.796 173.253 174.900 0.249 0.000 1.421 48 G CA -0.375 44.842 45.100 0.195 0.000 0.870 48 G HN 0.307 nan 8.290 nan 0.000 0.492 49 V N 1.456 121.464 119.914 0.157 0.000 2.349 49 V HA 0.432 4.552 4.120 0.000 0.000 0.284 49 V C -0.919 175.248 176.094 0.120 0.000 1.014 49 V CA -0.661 61.731 62.300 0.152 0.000 0.826 49 V CB 0.472 32.302 31.823 0.012 0.000 1.009 49 V HN 0.512 nan 8.190 nan 0.000 0.431 50 F N 5.085 125.038 119.950 0.003 0.000 2.375 50 F HA 0.669 5.196 4.527 0.000 0.000 0.333 50 F C 0.377 176.142 175.800 -0.058 0.000 1.104 50 F CA -0.783 57.220 58.000 0.005 0.000 1.149 50 F CB 1.005 40.015 39.000 0.018 0.000 1.190 50 F HN 0.223 nan 8.300 nan 0.000 0.533 51 I N 1.696 122.303 120.570 0.062 0.000 2.802 51 I HA 0.254 4.424 4.170 0.000 0.000 0.298 51 I C -0.801 175.309 176.117 -0.012 0.000 1.176 51 I CA -1.122 60.134 61.300 -0.074 0.000 1.025 51 I CB 2.610 40.381 38.000 -0.382 0.000 1.243 51 I HN 0.375 nan 8.210 nan 0.000 0.424 52 K N 4.396 124.780 120.400 -0.027 0.000 2.184 52 K HA 0.695 5.015 4.320 0.000 0.000 0.259 52 K C -0.686 175.801 176.600 -0.187 0.000 1.119 52 K CA -0.141 56.147 56.287 0.003 0.000 0.991 52 K CB 0.889 33.423 32.500 0.058 0.000 1.522 52 K HN 0.655 nan 8.250 nan 0.000 0.405 53 A N 1.419 124.172 122.820 -0.111 0.000 2.612 53 A HA 0.887 5.207 4.320 0.000 0.000 0.293 53 A C -0.657 177.021 177.584 0.157 0.000 1.075 53 A CA -0.369 51.561 52.037 -0.179 0.000 0.680 53 A CB 2.001 21.104 19.000 0.172 0.000 1.279 53 A HN 0.623 nan 8.150 nan 0.000 0.411 54 G N -0.984 108.032 108.800 0.360 0.000 2.336 54 G HA2 0.541 4.501 3.960 0.000 0.000 0.300 54 G HA3 0.541 4.501 3.960 0.000 0.000 0.300 54 G C 0.583 175.700 174.900 0.362 0.000 1.375 54 G CA 0.629 45.923 45.100 0.323 0.000 0.885 54 G HN 2.020 nan 8.290 nan 0.000 0.599 55 S N -0.529 115.257 115.700 0.144 0.000 2.520 55 S HA -0.203 4.268 4.470 0.000 0.000 0.249 55 S C 1.959 176.633 174.600 0.123 0.000 0.983 55 S CA 1.710 59.963 58.200 0.088 0.000 0.958 55 S CB -0.212 62.974 63.200 -0.024 0.000 0.750 55 S HN 0.804 nan 8.310 nan 0.000 0.527 56 R N 0.169 120.772 120.500 0.173 0.000 2.090 56 R HA -0.048 4.292 4.340 0.000 0.000 0.228 56 R C 0.892 177.189 176.300 -0.005 0.000 1.110 56 R CA 1.259 57.370 56.100 0.019 0.000 0.973 56 R CB -0.240 30.017 30.300 -0.071 0.000 0.869 56 R HN 0.578 nan 8.270 nan 0.000 0.440 57 Y N 0.912 121.284 120.300 0.120 0.000 2.461 57 Y HA 0.271 4.821 4.550 0.000 0.000 0.277 57 Y C 0.011 176.024 175.900 0.189 0.000 1.182 57 Y CA -0.267 57.905 58.100 0.120 0.000 1.276 57 Y CB 0.012 38.510 38.460 0.063 0.000 1.087 57 Y HN 0.007 nan 8.280 nan 0.000 0.519 58 E N -0.009 120.387 120.200 0.327 0.000 2.349 58 E HA 0.309 4.659 4.350 0.000 0.000 0.265 58 E C -0.219 176.466 176.600 0.142 0.000 1.064 58 E CA -0.085 56.463 56.400 0.246 0.000 0.886 58 E CB 0.984 30.773 29.700 0.148 0.000 1.036 58 E HN 0.009 nan 8.360 nan 0.000 0.413 59 T N 0.421 115.048 114.554 0.122 0.000 2.942 59 T HA 0.058 4.408 4.350 0.000 0.000 0.289 59 T C 1.144 175.890 174.700 0.077 0.000 1.044 59 T CA -0.612 61.539 62.100 0.085 0.000 1.023 59 T CB 1.621 70.539 68.868 0.083 0.000 1.123 59 T HN 0.520 nan 8.240 nan 0.000 0.512 60 T N 1.282 115.877 114.554 0.068 0.000 2.802 60 T HA -0.190 4.160 4.350 0.000 0.000 0.269 60 T C 1.958 176.716 174.700 0.097 0.000 1.062 60 T CA 1.916 64.066 62.100 0.084 0.000 1.133 60 T CB -0.467 68.439 68.868 0.063 0.000 0.852 60 T HN 0.639 nan 8.240 nan 0.000 0.485 61 A N 1.999 124.864 122.820 0.075 0.000 1.968 61 A HA -0.013 4.307 4.320 0.000 0.000 0.217 61 A C 1.804 179.421 177.584 0.054 0.000 1.169 61 A CA 1.563 53.641 52.037 0.068 0.000 0.638 61 A CB -0.235 18.800 19.000 0.058 0.000 0.812 61 A HN 0.754 nan 8.150 nan 0.000 0.446 62 N N -0.279 118.451 118.700 0.051 0.000 2.291 62 N HA 0.189 4.929 4.740 0.000 0.000 0.244 62 N C -0.290 175.207 175.510 -0.022 0.000 1.216 62 N CA -0.360 52.700 53.050 0.016 0.000 0.879 62 N CB -0.673 37.845 38.487 0.051 0.000 1.167 62 N HN 0.342 nan 8.380 nan 0.000 0.515 63 L N 0.510 121.725 121.223 -0.013 0.000 2.581 63 L HA 0.006 4.346 4.340 0.000 0.000 0.299 63 L C 1.656 178.455 176.870 -0.118 0.000 1.261 63 L CA 1.562 56.374 54.840 -0.047 0.000 0.866 63 L CB -0.055 41.980 42.059 -0.040 0.000 1.113 63 L HN 0.530 nan 8.230 nan 0.000 0.514 64 G N 0.965 109.703 108.800 -0.103 0.000 2.245 64 G HA2 -0.398 3.562 3.960 0.000 0.000 0.264 64 G HA3 -0.398 3.562 3.960 0.000 0.000 0.264 64 G C 1.001 175.792 174.900 -0.182 0.000 0.985 64 G CA 0.915 45.949 45.100 -0.109 0.000 0.625 64 G HN 0.744 nan 8.290 nan 0.000 0.536 65 T N 0.105 114.514 114.554 -0.242 0.000 2.803 65 T HA 0.151 4.501 4.350 0.000 0.000 0.269 65 T C 2.644 177.026 174.700 -0.529 0.000 1.052 65 T CA 2.647 64.531 62.100 -0.360 0.000 1.136 65 T CB -0.415 68.255 68.868 -0.329 0.000 0.864 65 T HN 1.344 nan 8.240 nan 0.000 0.467 66 A N -0.144 122.331 122.820 -0.576 0.000 1.929 66 A HA -0.036 4.284 4.320 0.000 0.000 0.216 66 A C 2.119 179.569 177.584 -0.223 0.000 1.176 66 A CA 1.869 53.555 52.037 -0.584 0.000 0.628 66 A CB -1.073 17.685 19.000 -0.403 0.000 0.816 66 A HN 0.854 nan 8.150 nan 0.000 0.444 67 H N -1.025 117.890 119.070 -0.260 0.000 2.293 67 H HA -0.133 4.423 4.556 0.000 0.000 0.300 67 H C 2.033 177.259 175.328 -0.171 0.000 1.082 67 H CA 1.494 57.432 56.048 -0.184 0.000 1.308 67 H CB -0.075 29.606 29.762 -0.134 0.000 1.375 67 H HN 0.341 nan 8.280 nan 0.000 0.495 68 L N 0.891 121.981 121.223 -0.222 0.000 2.079 68 L HA -0.145 4.195 4.340 0.000 0.000 0.210 68 L C 2.331 179.067 176.870 -0.223 0.000 1.081 68 L CA 1.192 55.853 54.840 -0.298 0.000 0.752 68 L CB -0.807 41.053 42.059 -0.331 0.000 0.896 68 L HN 0.376 nan 8.230 nan 0.000 0.433 69 L N -0.269 120.813 121.223 -0.235 0.000 2.083 69 L HA -0.197 4.143 4.340 0.000 0.000 0.209 69 L C 2.745 179.616 176.870 0.002 0.000 1.083 69 L CA 1.891 56.639 54.840 -0.155 0.000 0.752 69 L CB -0.654 41.305 42.059 -0.167 0.000 0.899 69 L HN 0.360 nan 8.230 nan 0.000 0.433 70 R N -0.777 119.711 120.500 -0.020 0.000 2.081 70 R HA -0.130 4.211 4.340 0.000 0.000 0.235 70 R C 2.104 178.378 176.300 -0.043 0.000 1.131 70 R CA 1.723 57.799 56.100 -0.040 0.000 0.960 70 R CB -0.275 30.009 30.300 -0.026 0.000 0.856 70 R HN 0.446 nan 8.270 nan 0.000 0.436 71 L N -0.177 121.032 121.223 -0.023 0.000 2.395 71 L HA 0.100 4.440 4.340 0.000 0.000 0.218 71 L C 2.197 179.052 176.870 -0.025 0.000 1.130 71 L CA 0.545 55.365 54.840 -0.034 0.000 0.826 71 L CB -0.213 41.810 42.059 -0.061 0.000 0.941 71 L HN 0.263 nan 8.230 nan 0.000 0.451 72 A N 0.141 122.956 122.820 -0.008 0.000 2.206 72 A HA -0.064 4.257 4.320 0.000 0.000 0.211 72 A C 2.371 180.034 177.584 0.132 0.000 1.158 72 A CA 0.943 53.012 52.037 0.053 0.000 0.761 72 A CB -0.360 18.670 19.000 0.050 0.000 0.801 72 A HN 0.473 nan 8.150 nan 0.000 0.473 73 S N 1.284 117.057 115.700 0.121 0.000 2.413 73 S HA -0.143 4.327 4.470 0.000 0.000 0.237 73 S C -0.272 174.394 174.600 0.111 0.000 1.044 73 S CA 1.582 59.880 58.200 0.164 0.000 1.024 73 S CB -1.426 61.823 63.200 0.081 0.000 0.829 73 S HN 0.638 nan 8.310 nan 0.000 0.475 74 P HA 0.316 nan 4.420 nan 0.000 0.261 74 P C 0.163 177.489 177.300 0.043 0.000 1.268 74 P CA -0.070 63.049 63.100 0.033 0.000 0.833 74 P CB -0.061 31.639 31.700 0.001 0.000 1.231 75 L N 1.027 122.288 121.223 0.063 0.000 2.452 75 L HA 0.144 4.484 4.340 0.000 0.000 0.267 75 L C 1.261 178.154 176.870 0.039 0.000 1.188 75 L CA -0.371 54.502 54.840 0.056 0.000 0.821 75 L CB -0.153 41.953 42.059 0.078 0.000 1.102 75 L HN -0.026 nan 8.230 nan 0.000 0.470 76 T N -1.008 113.568 114.554 0.037 0.000 2.939 76 T HA 0.177 4.527 4.350 0.000 0.000 0.319 76 T C 0.229 174.922 174.700 -0.012 0.000 1.082 76 T CA -0.469 61.655 62.100 0.039 0.000 1.133 76 T CB 0.397 69.303 68.868 0.064 0.000 1.019 76 T HN 0.805 nan 8.240 nan 0.000 0.548 77 T N -0.343 114.216 114.554 0.009 0.000 2.905 77 T HA 0.492 4.842 4.350 0.000 0.000 0.283 77 T C 0.891 175.591 174.700 -0.000 0.000 1.031 77 T CA -1.254 60.831 62.100 -0.026 0.000 1.002 77 T CB 1.583 70.453 68.868 0.003 0.000 1.200 77 T HN 0.540 nan 8.240 nan 0.000 0.560 78 K N -0.265 120.129 120.400 -0.011 0.000 2.288 78 K HA 0.118 4.438 4.320 0.000 0.000 0.201 78 K C 2.059 178.675 176.600 0.028 0.000 1.048 78 K CA 1.014 57.306 56.287 0.008 0.000 0.956 78 K CB -0.280 32.219 32.500 -0.002 0.000 0.746 78 K HN 0.741 nan 8.250 nan 0.000 0.461 79 G N 0.379 109.199 108.800 0.033 0.000 2.651 79 G HA2 0.240 4.200 3.960 0.000 0.000 0.207 79 G HA3 0.240 4.200 3.960 0.000 0.000 0.207 79 G C 0.065 175.003 174.900 0.064 0.000 1.131 79 G CA 0.230 45.354 45.100 0.040 0.000 0.816 79 G HN 0.283 nan 8.290 nan 0.000 0.534 80 A N 0.146 123.023 122.820 0.094 0.000 2.413 80 A HA 0.734 5.054 4.320 0.000 0.000 0.307 80 A C 0.054 177.724 177.584 0.144 0.000 1.087 80 A CA -0.022 52.113 52.037 0.163 0.000 0.750 80 A CB 1.454 20.638 19.000 0.307 0.000 1.296 80 A HN 0.744 nan 8.150 nan 0.000 0.423 81 S N 0.344 116.141 115.700 0.160 0.000 2.646 81 S HA 0.420 4.890 4.470 0.000 0.000 0.276 81 S C 1.193 175.874 174.600 0.136 0.000 1.222 81 S CA 0.283 58.573 58.200 0.150 0.000 1.014 81 S CB 1.403 64.714 63.200 0.184 0.000 0.991 81 S HN 1.175 nan 8.310 nan 0.000 0.533 82 S N 0.556 116.334 115.700 0.129 0.000 2.380 82 S HA -0.193 4.277 4.470 0.000 0.000 0.229 82 S C 1.401 176.061 174.600 0.100 0.000 1.043 82 S CA 1.934 60.194 58.200 0.102 0.000 1.038 82 S CB -0.916 62.355 63.200 0.119 0.000 0.872 82 S HN 0.716 nan 8.310 nan 0.000 0.456 83 F N 2.072 122.028 119.950 0.011 0.000 2.051 83 F HA 0.010 4.537 4.527 0.000 0.000 0.296 83 F C 2.495 178.272 175.800 -0.037 0.000 1.122 83 F CA 2.088 60.084 58.000 -0.007 0.000 1.201 83 F CB -0.661 38.345 39.000 0.011 0.000 0.978 83 F HN 0.106 nan 8.300 nan 0.000 0.472 84 R N 0.493 120.985 120.500 -0.013 0.000 2.120 84 R HA -0.136 4.204 4.340 0.000 0.000 0.234 84 R C 2.299 178.383 176.300 -0.360 0.000 1.123 84 R CA 1.778 57.792 56.100 -0.144 0.000 0.975 84 R CB -0.450 29.936 30.300 0.144 0.000 0.866 84 R HN 0.452 nan 8.270 nan 0.000 0.446 85 I N -0.215 120.178 120.570 -0.295 0.000 2.076 85 I HA -0.327 3.843 4.170 0.000 0.000 0.237 85 I C 2.109 177.863 176.117 -0.605 0.000 1.059 85 I CA 1.921 62.890 61.300 -0.552 0.000 1.317 85 I CB -0.604 37.291 38.000 -0.175 0.000 1.037 85 I HN 0.243 nan 8.210 nan 0.000 0.398 86 T N 0.575 114.909 114.554 -0.368 0.000 2.652 86 T HA -0.149 4.201 4.350 0.000 0.000 0.267 86 T C 2.069 176.544 174.700 -0.376 0.000 1.039 86 T CA 1.128 63.041 62.100 -0.312 0.000 1.153 86 T CB -0.196 68.545 68.868 -0.212 0.000 0.863 86 T HN 0.172 nan 8.240 nan 0.000 0.428 87 R N 0.852 121.051 120.500 -0.502 0.000 2.073 87 R HA 0.018 4.358 4.340 0.000 0.000 0.234 87 R C 2.855 178.935 176.300 -0.365 0.000 1.134 87 R CA 1.584 57.394 56.100 -0.483 0.000 0.952 87 R CB -1.499 28.338 30.300 -0.772 0.000 0.850 87 R HN 0.518 nan 8.270 nan 0.000 0.433 88 G N 1.202 109.745 108.800 -0.428 0.000 2.446 88 G HA2 -0.231 3.729 3.960 0.000 0.000 0.217 88 G HA3 -0.231 3.729 3.960 0.000 0.000 0.217 88 G C 1.664 176.404 174.900 -0.267 0.000 1.168 88 G CA 0.788 45.699 45.100 -0.315 0.000 0.771 88 G HN 0.255 nan 8.290 nan 0.000 0.551 89 I N 0.412 120.733 120.570 -0.414 0.000 2.202 89 I HA -0.119 4.051 4.170 0.000 0.000 0.242 89 I C 2.755 178.777 176.117 -0.158 0.000 1.091 89 I CA 1.170 62.340 61.300 -0.217 0.000 1.368 89 I CB -0.314 37.557 38.000 -0.216 0.000 1.058 89 I HN 0.246 nan 8.210 nan 0.000 0.410 90 E N 1.045 121.138 120.200 -0.180 0.000 2.204 90 E HA -0.216 4.134 4.350 0.000 0.000 0.195 90 E C 2.290 178.813 176.600 -0.128 0.000 0.990 90 E CA 1.147 57.465 56.400 -0.137 0.000 0.821 90 E CB -0.173 29.444 29.700 -0.139 0.000 0.750 90 E HN 0.516 nan 8.360 nan 0.000 0.477 91 A N 1.321 124.054 122.820 -0.145 0.000 1.978 91 A HA -0.141 4.179 4.320 0.000 0.000 0.220 91 A C 2.239 179.722 177.584 -0.167 0.000 1.170 91 A CA 1.606 53.565 52.037 -0.130 0.000 0.636 91 A CB -0.356 18.576 19.000 -0.114 0.000 0.810 91 A HN 0.222 nan 8.150 nan 0.000 0.448 92 V N -4.297 115.485 119.914 -0.219 0.000 3.043 92 V HA 0.594 4.714 4.120 0.000 0.000 0.357 92 V C 1.002 176.960 176.094 -0.225 0.000 1.372 92 V CA 0.166 62.225 62.300 -0.401 0.000 1.214 92 V CB -0.900 30.539 31.823 -0.641 0.000 1.224 92 V HN 1.390 nan 8.190 nan 0.000 0.507 93 G N 0.087 108.812 108.800 -0.125 0.000 2.283 93 G HA2 -0.148 3.812 3.960 0.000 0.000 0.280 93 G HA3 -0.148 3.812 3.960 0.000 0.000 0.280 93 G C 0.545 175.425 174.900 -0.034 0.000 1.029 93 G CA 0.436 45.500 45.100 -0.060 0.000 0.840 93 G HN 1.340 nan 8.290 nan 0.000 0.505 94 G N -0.926 107.846 108.800 -0.047 0.000 2.532 94 G HA2 0.904 4.864 3.960 0.000 0.000 0.291 94 G HA3 0.904 4.864 3.960 0.000 0.000 0.291 94 G C 0.207 175.096 174.900 -0.019 0.000 1.349 94 G CA 0.531 45.623 45.100 -0.014 0.000 1.038 94 G HN 1.772 nan 8.290 nan 0.000 0.518 95 S N -1.962 113.737 115.700 -0.003 0.000 2.570 95 S HA 0.662 5.132 4.470 0.000 0.000 0.270 95 S C -1.632 172.968 174.600 0.001 0.000 1.149 95 S CA -0.751 57.443 58.200 -0.010 0.000 0.837 95 S CB 1.962 65.164 63.200 0.004 0.000 1.124 95 S HN 1.423 nan 8.310 nan 0.000 0.465 96 L N 1.310 122.522 121.223 -0.019 0.000 2.516 96 L HA 0.851 5.191 4.340 0.000 0.000 0.267 96 L C -1.041 175.789 176.870 -0.067 0.000 0.957 96 L CA 0.147 54.980 54.840 -0.012 0.000 0.860 96 L CB 1.646 43.705 42.059 -0.002 0.000 1.265 96 L HN 1.170 nan 8.230 nan 0.000 0.403 97 S N 2.910 118.548 115.700 -0.103 0.000 2.618 97 S HA 0.928 5.398 4.470 0.000 0.000 0.277 97 S C -1.260 173.106 174.600 -0.390 0.000 1.138 97 S CA -0.829 57.202 58.200 -0.281 0.000 0.844 97 S CB 2.007 64.961 63.200 -0.408 0.000 1.127 97 S HN 0.509 nan 8.310 nan 0.000 0.474 98 V N 2.173 121.747 119.914 -0.566 0.000 2.447 98 V HA 0.446 4.566 4.120 0.000 0.000 0.292 98 V C -1.718 174.051 176.094 -0.542 0.000 1.021 98 V CA -0.523 61.422 62.300 -0.591 0.000 0.850 98 V CB 0.418 31.823 31.823 -0.696 0.000 1.005 98 V HN 0.877 nan 8.190 nan 0.000 0.426 99 Y N 2.321 122.480 120.300 -0.236 0.000 2.419 99 Y HA 0.783 5.333 4.550 0.000 0.000 0.328 99 Y C 0.662 176.467 175.900 -0.158 0.000 1.162 99 Y CA -0.566 57.436 58.100 -0.162 0.000 1.174 99 Y CB 2.173 40.554 38.460 -0.132 0.000 1.228 99 Y HN 0.696 nan 8.280 nan 0.000 0.473 100 S N -0.447 115.273 115.700 0.034 0.000 2.543 100 S HA 0.646 5.116 4.470 0.000 0.000 0.274 100 S C -0.703 173.891 174.600 -0.011 0.000 1.149 100 S CA -0.715 57.485 58.200 -0.001 0.000 0.866 100 S CB 1.263 64.440 63.200 -0.038 0.000 1.111 100 S HN 0.818 nan 8.310 nan 0.000 0.457 101 T N -0.248 114.324 114.554 0.030 0.000 2.876 101 T HA 0.545 4.895 4.350 0.000 0.000 0.277 101 T C 1.044 175.759 174.700 0.025 0.000 0.997 101 T CA -1.091 61.035 62.100 0.044 0.000 0.966 101 T CB 0.742 69.690 68.868 0.134 0.000 1.312 101 T HN 0.643 nan 8.240 nan 0.000 0.598 102 R N 0.903 121.411 120.500 0.014 0.000 2.237 102 R HA 0.004 4.344 4.340 0.000 0.000 0.219 102 R C 1.442 177.772 176.300 0.051 0.000 1.080 102 R CA 1.449 57.522 56.100 -0.045 0.000 0.995 102 R CB -0.237 29.944 30.300 -0.198 0.000 0.875 102 R HN 0.903 nan 8.270 nan 0.000 0.462 103 E N 0.685 120.955 120.200 0.117 0.000 2.789 103 E HA 0.080 4.430 4.350 0.000 0.000 0.217 103 E C -0.661 176.074 176.600 0.225 0.000 0.970 103 E CA -0.407 56.133 56.400 0.235 0.000 1.201 103 E CB 0.421 30.234 29.700 0.189 0.000 1.069 103 E HN 0.034 nan 8.360 nan 0.000 0.499 104 K N 0.618 121.115 120.400 0.163 0.000 2.523 104 K HA 0.551 4.871 4.320 0.000 0.000 0.257 104 K C -1.290 175.363 176.600 0.088 0.000 0.932 104 K CA -0.591 55.775 56.287 0.132 0.000 0.812 104 K CB 1.937 34.531 32.500 0.156 0.000 1.326 104 K HN 0.015 nan 8.250 nan 0.000 0.433 105 M N 2.196 121.832 119.600 0.060 0.000 2.263 105 M HA 0.373 4.854 4.480 0.000 0.000 0.295 105 M C -1.169 175.119 176.300 -0.019 0.000 1.028 105 M CA -0.589 54.735 55.300 0.039 0.000 0.921 105 M CB 2.832 35.519 32.600 0.145 0.000 1.601 105 M HN 0.789 nan 8.290 nan 0.000 0.440 106 T N 2.416 116.902 114.554 -0.114 0.000 2.797 106 T HA 0.533 4.883 4.350 0.000 0.000 0.279 106 T C -1.325 173.303 174.700 -0.121 0.000 0.991 106 T CA -0.378 61.571 62.100 -0.252 0.000 0.979 106 T CB 0.680 69.217 68.868 -0.551 0.000 0.943 106 T HN 0.303 nan 8.240 nan 0.000 0.444 107 Y N 2.546 122.745 120.300 -0.168 0.000 2.478 107 Y HA 0.475 5.026 4.550 0.000 0.000 0.329 107 Y C 0.677 176.549 175.900 -0.046 0.000 0.967 107 Y CA -1.201 56.858 58.100 -0.068 0.000 1.255 107 Y CB 0.487 38.927 38.460 -0.034 0.000 1.103 107 Y HN 0.840 nan 8.280 nan 0.000 0.497 108 C N 1.646 121.001 119.300 0.092 0.000 2.719 108 C HA 1.007 5.467 4.460 0.000 0.000 0.327 108 C C -0.102 174.945 174.990 0.096 0.000 1.238 108 C CA -1.278 57.799 59.018 0.099 0.000 1.727 108 C CB 0.919 28.715 27.740 0.094 0.000 2.256 108 C HN 0.685 nan 8.230 nan 0.000 0.489 109 V N -1.636 118.331 119.914 0.089 0.000 3.007 109 V HA 0.798 4.918 4.120 0.000 0.000 0.311 109 V C -1.014 175.121 176.094 0.068 0.000 1.120 109 V CA -0.322 62.023 62.300 0.074 0.000 0.980 109 V CB 1.851 33.720 31.823 0.078 0.000 1.033 109 V HN 1.063 nan 8.190 nan 0.000 0.429 110 E N 1.271 121.506 120.200 0.059 0.000 2.359 110 E HA 0.867 5.217 4.350 0.000 0.000 0.266 110 E C -1.169 175.463 176.600 0.053 0.000 0.920 110 E CA -0.261 56.171 56.400 0.054 0.000 0.788 110 E CB 2.431 32.161 29.700 0.051 0.000 1.279 110 E HN 1.396 nan 8.360 nan 0.000 0.438 111 C N -1.498 117.837 119.300 0.058 0.000 2.948 111 C HA 0.313 4.773 4.460 0.000 0.000 0.328 111 C C -1.262 173.780 174.990 0.086 0.000 1.289 111 C CA -1.168 57.898 59.018 0.080 0.000 1.200 111 C CB -0.657 27.146 27.740 0.105 0.000 1.341 111 C HN 0.742 nan 8.230 nan 0.000 0.462 112 L N 2.048 123.349 121.223 0.131 0.000 2.439 112 L HA 0.352 4.692 4.340 0.000 0.000 0.269 112 L C 2.008 178.892 176.870 0.023 0.000 1.179 112 L CA -0.262 54.628 54.840 0.084 0.000 0.828 112 L CB 0.274 42.403 42.059 0.117 0.000 1.106 112 L HN 0.841 nan 8.230 nan 0.000 0.467 113 R N 0.797 121.288 120.500 -0.016 0.000 2.140 113 R HA -0.199 4.141 4.340 0.000 0.000 0.250 113 R C 0.829 177.070 176.300 -0.099 0.000 1.150 113 R CA 1.810 57.884 56.100 -0.044 0.000 0.966 113 R CB -0.326 29.952 30.300 -0.036 0.000 0.869 113 R HN 0.676 nan 8.270 nan 0.000 0.445 114 D N -0.442 119.832 120.400 -0.211 0.000 2.371 114 D HA -0.056 4.584 4.640 0.000 0.000 0.234 114 D C 0.818 176.819 176.300 -0.499 0.000 1.049 114 D CA 0.883 54.670 54.000 -0.354 0.000 0.907 114 D CB 0.102 40.645 40.800 -0.429 0.000 0.891 114 D HN 0.438 nan 8.370 nan 0.000 0.531 115 H N -1.397 117.674 119.070 0.002 0.000 3.233 115 H HA 0.139 4.695 4.556 0.000 0.000 0.263 115 H C 2.126 177.453 175.328 -0.003 0.000 1.168 115 H CA -0.097 55.953 56.048 0.004 0.000 1.159 115 H CB 0.488 30.258 29.762 0.014 0.000 1.593 115 H HN -0.070 nan 8.280 nan 0.000 0.580 116 V N 2.536 122.487 119.914 0.061 0.000 2.277 116 V HA -0.353 3.767 4.120 0.000 0.000 0.253 116 V C 2.415 178.507 176.094 -0.002 0.000 1.067 116 V CA 2.553 64.868 62.300 0.025 0.000 1.047 116 V CB -0.370 31.446 31.823 -0.012 0.000 0.649 116 V HN 0.572 nan 8.190 nan 0.000 0.447 117 D N -0.764 119.623 120.400 -0.021 0.000 2.182 117 D HA -0.192 4.448 4.640 0.000 0.000 0.201 117 D C 1.896 178.151 176.300 -0.074 0.000 0.986 117 D CA 1.969 55.930 54.000 -0.064 0.000 0.847 117 D CB -0.644 40.121 40.800 -0.058 0.000 0.942 117 D HN 0.488 nan 8.370 nan 0.000 0.467 118 T N 0.847 115.399 114.554 -0.004 0.000 2.770 118 T HA -0.042 4.308 4.350 0.000 0.000 0.263 118 T C 2.317 177.024 174.700 0.011 0.000 1.039 118 T CA 1.041 63.142 62.100 0.002 0.000 1.142 118 T CB -0.330 68.594 68.868 0.094 0.000 0.868 118 T HN 0.036 nan 8.240 nan 0.000 0.435 119 V N 1.508 121.475 119.914 0.087 0.000 2.626 119 V HA -0.127 3.993 4.120 0.000 0.000 0.252 119 V C 2.432 178.568 176.094 0.070 0.000 1.067 119 V CA 1.290 63.682 62.300 0.154 0.000 1.081 119 V CB -0.674 31.217 31.823 0.114 0.000 0.686 119 V HN 0.347 nan 8.190 nan 0.000 0.468 120 M N 0.666 120.246 119.600 -0.033 0.000 2.108 120 M HA -0.186 4.294 4.480 0.000 0.000 0.261 120 M C 2.076 178.277 176.300 -0.164 0.000 1.066 120 M CA 2.076 57.323 55.300 -0.089 0.000 1.107 120 M CB -0.664 31.854 32.600 -0.135 0.000 1.356 120 M HN 0.493 nan 8.290 nan 0.000 0.406 121 E N -1.020 119.003 120.200 -0.295 0.000 2.049 121 E HA -0.279 4.071 4.350 0.000 0.000 0.198 121 E C 1.939 178.344 176.600 -0.326 0.000 1.007 121 E CA 2.277 58.431 56.400 -0.411 0.000 0.809 121 E CB -0.525 28.803 29.700 -0.620 0.000 0.749 121 E HN 0.709 nan 8.360 nan 0.000 0.450 122 Y N 0.136 120.415 120.300 -0.035 0.000 2.181 122 Y HA -0.200 4.350 4.550 0.000 0.000 0.288 122 Y C 2.397 178.297 175.900 0.001 0.000 1.146 122 Y CA 0.752 58.844 58.100 -0.013 0.000 1.164 122 Y CB -0.397 38.055 38.460 -0.013 0.000 0.982 122 Y HN 0.210 nan 8.280 nan 0.000 0.515 123 L N 0.568 121.865 121.223 0.124 0.000 1.989 123 L HA -0.218 4.122 4.340 0.000 0.000 0.211 123 L C 2.258 179.148 176.870 0.033 0.000 1.071 123 L CA 1.547 56.441 54.840 0.091 0.000 0.749 123 L CB -1.128 40.971 42.059 0.066 0.000 0.890 123 L HN 0.386 nan 8.230 nan 0.000 0.431 124 L N -0.502 120.713 121.223 -0.013 0.000 1.989 124 L HA -0.279 4.061 4.340 0.000 0.000 0.211 124 L C 2.433 179.301 176.870 -0.003 0.000 1.071 124 L CA 1.967 56.794 54.840 -0.022 0.000 0.749 124 L CB -0.628 41.394 42.059 -0.061 0.000 0.890 124 L HN 0.454 nan 8.230 nan 0.000 0.431 125 N N -0.259 118.441 118.700 -0.000 0.000 2.043 125 N HA -0.193 4.547 4.740 0.000 0.000 0.193 125 N C 1.826 177.345 175.510 0.015 0.000 1.037 125 N CA 1.962 55.021 53.050 0.016 0.000 0.851 125 N CB -0.365 38.143 38.487 0.036 0.000 1.027 125 N HN 0.267 nan 8.380 nan 0.000 0.422 126 V N 1.358 121.300 119.914 0.048 0.000 2.255 126 V HA -0.254 3.866 4.120 0.000 0.000 0.247 126 V C 2.584 178.668 176.094 -0.017 0.000 1.051 126 V CA 2.390 64.723 62.300 0.055 0.000 1.018 126 V CB -1.228 30.687 31.823 0.153 0.000 0.641 126 V HN 0.554 nan 8.190 nan 0.000 0.445 127 T N -2.062 112.431 114.554 -0.102 0.000 2.942 127 T HA -0.127 4.223 4.350 0.000 0.000 0.265 127 T C 1.637 176.352 174.700 0.025 0.000 1.062 127 T CA 1.680 63.675 62.100 -0.175 0.000 1.139 127 T CB -0.378 68.288 68.868 -0.335 0.000 0.883 127 T HN 0.635 nan 8.240 nan 0.000 0.468 128 T N -1.849 112.707 114.554 0.003 0.000 2.971 128 T HA 0.610 4.960 4.350 0.000 0.000 0.252 128 T C 1.319 176.016 174.700 -0.005 0.000 1.022 128 T CA 0.150 62.266 62.100 0.027 0.000 0.980 128 T CB 0.121 69.008 68.868 0.032 0.000 1.044 128 T HN 0.423 nan 8.240 nan 0.000 0.501 129 A N 2.451 125.250 122.820 -0.035 0.000 2.643 129 A HA 0.536 4.856 4.320 0.000 0.000 0.295 129 A C -2.499 175.003 177.584 -0.138 0.000 1.065 129 A CA -1.184 50.818 52.037 -0.058 0.000 0.986 129 A CB 0.172 19.160 19.000 -0.021 0.000 1.212 129 A HN 0.442 nan 8.150 nan 0.000 0.516 130 P HA 0.035 nan 4.420 nan 0.000 0.268 130 P C 0.006 176.986 177.300 -0.533 0.000 1.208 130 P CA 0.491 63.263 63.100 -0.546 0.000 0.777 130 P CB 1.207 32.263 31.700 -1.073 0.000 0.875 131 E N 0.332 120.234 120.200 -0.496 0.000 2.399 131 E HA 0.142 4.492 4.350 0.000 0.000 0.205 131 E C 0.011 176.482 176.600 -0.214 0.000 0.906 131 E CA -0.230 56.038 56.400 -0.221 0.000 0.998 131 E CB -0.055 29.578 29.700 -0.111 0.000 1.002 131 E HN 0.414 nan 8.360 nan 0.000 0.501 132 F N 2.060 121.884 119.950 -0.209 0.000 2.943 132 F HA -0.277 4.250 4.527 0.000 0.000 0.258 132 F C -0.059 175.565 175.800 -0.293 0.000 0.995 132 F CA -0.221 57.603 58.000 -0.294 0.000 0.896 132 F CB -1.356 37.351 39.000 -0.487 0.000 0.821 132 F HN -0.025 nan 8.300 nan 0.000 0.828 133 R N 0.641 120.985 120.500 -0.259 0.000 2.502 133 R HA -0.036 4.304 4.340 0.000 0.000 0.292 133 R C -1.455 174.440 176.300 -0.675 0.000 0.998 133 R CA -1.015 54.676 56.100 -0.680 0.000 1.056 133 R CB -0.012 29.562 30.300 -1.209 0.000 0.939 133 R HN 0.016 nan 8.270 nan 0.000 0.411 134 P HA -0.240 nan 4.420 nan 0.000 0.217 134 P C 0.883 178.102 177.300 -0.134 0.000 1.162 134 P CA 1.616 64.588 63.100 -0.212 0.000 0.901 134 P CB -0.109 31.572 31.700 -0.032 0.000 0.793 135 W N 0.617 121.931 121.300 0.024 0.000 2.335 135 W HA -0.095 4.565 4.660 0.000 0.000 0.311 135 W C 1.832 178.358 176.519 0.012 0.000 1.213 135 W CA 1.132 58.485 57.345 0.013 0.000 1.274 135 W CB -1.762 27.706 29.460 0.013 0.000 1.148 135 W HN -0.020 nan 8.180 nan 0.000 0.498 136 E N 0.799 120.854 120.200 -0.242 0.000 2.085 136 E HA -0.214 4.136 4.350 0.000 0.000 0.194 136 E C 2.229 178.792 176.600 -0.061 0.000 0.994 136 E CA 2.102 58.460 56.400 -0.069 0.000 0.801 136 E CB -0.421 29.186 29.700 -0.155 0.000 0.743 136 E HN 0.241 nan 8.360 nan 0.000 0.453 137 V N 1.099 120.938 119.914 -0.125 0.000 2.427 137 V HA -0.218 3.902 4.120 0.000 0.000 0.248 137 V C 2.274 178.319 176.094 -0.082 0.000 1.051 137 V CA 2.025 64.257 62.300 -0.114 0.000 1.048 137 V CB -0.616 31.114 31.823 -0.155 0.000 0.666 137 V HN 0.327 nan 8.190 nan 0.000 0.456 138 T N -0.359 114.173 114.554 -0.037 0.000 2.777 138 T HA -0.169 4.181 4.350 0.000 0.000 0.266 138 T C 1.624 176.321 174.700 -0.006 0.000 1.040 138 T CA 1.586 63.678 62.100 -0.013 0.000 1.141 138 T CB -0.346 68.543 68.868 0.036 0.000 0.868 138 T HN 0.478 nan 8.240 nan 0.000 0.444 139 D N 0.970 121.384 120.400 0.023 0.000 2.178 139 D HA -0.019 4.621 4.640 0.000 0.000 0.202 139 D C 1.989 178.283 176.300 -0.010 0.000 0.974 139 D CA 0.476 54.489 54.000 0.022 0.000 0.841 139 D CB -0.281 40.553 40.800 0.058 0.000 0.953 139 D HN 0.197 nan 8.370 nan 0.000 0.478 140 L N 1.071 122.277 121.223 -0.028 0.000 2.156 140 L HA -0.105 4.235 4.340 0.000 0.000 0.208 140 L C 2.118 178.937 176.870 -0.086 0.000 1.095 140 L CA 1.443 56.251 54.840 -0.053 0.000 0.770 140 L CB -0.448 41.573 42.059 -0.065 0.000 0.914 140 L HN -0.073 nan 8.230 nan 0.000 0.439 141 Q N 0.315 120.057 119.800 -0.098 0.000 2.096 141 Q HA -0.158 4.182 4.340 0.000 0.000 0.204 141 Q C -0.532 175.401 176.000 -0.112 0.000 0.982 141 Q CA 2.063 57.791 55.803 -0.125 0.000 0.850 141 Q CB -1.341 27.324 28.738 -0.121 0.000 0.901 141 Q HN 0.504 nan 8.270 nan 0.000 0.422 142 P HA -0.191 nan 4.420 nan 0.000 0.226 142 P C 0.960 178.217 177.300 -0.072 0.000 1.146 142 P CA 1.248 64.307 63.100 -0.068 0.000 0.773 142 P CB 0.128 31.801 31.700 -0.045 0.000 0.772 143 Q N 0.328 120.081 119.800 -0.079 0.000 2.230 143 Q HA -0.046 4.294 4.340 0.000 0.000 0.202 143 Q C 2.187 178.133 176.000 -0.089 0.000 0.963 143 Q CA 0.942 56.703 55.803 -0.071 0.000 0.866 143 Q CB -1.071 27.628 28.738 -0.064 0.000 0.931 143 Q HN 0.212 nan 8.270 nan 0.000 0.452 144 L N 0.002 121.133 121.223 -0.154 0.000 2.131 144 L HA -0.166 4.174 4.340 0.000 0.000 0.210 144 L C 2.417 179.236 176.870 -0.086 0.000 1.092 144 L CA 1.398 56.113 54.840 -0.208 0.000 0.759 144 L CB -0.423 41.433 42.059 -0.339 0.000 0.903 144 L HN 0.204 nan 8.230 nan 0.000 0.435 145 K N -0.016 120.328 120.400 -0.094 0.000 2.057 145 K HA -0.141 4.179 4.320 0.000 0.000 0.207 145 K C 1.997 178.552 176.600 -0.075 0.000 1.049 145 K CA 1.206 57.440 56.287 -0.088 0.000 0.931 145 K CB 0.052 32.504 32.500 -0.080 0.000 0.714 145 K HN 0.036 nan 8.250 nan 0.000 0.440 146 V N 1.196 121.078 119.914 -0.054 0.000 2.221 146 V HA -0.260 3.860 4.120 0.000 0.000 0.242 146 V C 1.855 177.932 176.094 -0.028 0.000 1.041 146 V CA 2.299 64.576 62.300 -0.039 0.000 0.995 146 V CB -0.629 31.177 31.823 -0.028 0.000 0.635 146 V HN 0.462 nan 8.190 nan 0.000 0.448 147 D N -0.223 120.179 120.400 0.004 0.000 2.191 147 D HA -0.311 4.329 4.640 0.000 0.000 0.190 147 D C 2.189 178.491 176.300 0.004 0.000 1.007 147 D CA 2.272 56.304 54.000 0.053 0.000 0.865 147 D CB -0.160 40.739 40.800 0.164 0.000 0.929 147 D HN 0.393 nan 8.370 nan 0.000 0.447 148 K N -0.616 119.773 120.400 -0.018 0.000 2.097 148 K HA -0.075 4.245 4.320 0.000 0.000 0.205 148 K C 2.036 178.505 176.600 -0.219 0.000 1.050 148 K CA 1.108 57.272 56.287 -0.204 0.000 0.938 148 K CB -0.172 32.221 32.500 -0.178 0.000 0.718 148 K HN 0.174 nan 8.250 nan 0.000 0.442 149 A N 0.982 123.714 122.820 -0.146 0.000 1.902 149 A HA -0.135 4.185 4.320 0.000 0.000 0.217 149 A C 2.238 179.804 177.584 -0.030 0.000 1.181 149 A CA 1.859 53.837 52.037 -0.098 0.000 0.623 149 A CB -0.890 18.065 19.000 -0.075 0.000 0.818 149 A HN 0.322 nan 8.150 nan 0.000 0.443 150 V N -2.344 117.552 119.914 -0.031 0.000 2.427 150 V HA -0.005 4.115 4.120 0.000 0.000 0.248 150 V C 2.474 178.560 176.094 -0.012 0.000 1.051 150 V CA 1.856 64.149 62.300 -0.012 0.000 1.048 150 V CB -1.314 30.504 31.823 -0.009 0.000 0.666 150 V HN 0.527 nan 8.190 nan 0.000 0.456 151 A N 0.205 122.994 122.820 -0.051 0.000 1.858 151 A HA -0.086 4.234 4.320 0.000 0.000 0.216 151 A C 1.842 179.397 177.584 -0.050 0.000 1.190 151 A CA 1.987 53.966 52.037 -0.097 0.000 0.617 151 A CB -1.100 17.666 19.000 -0.389 0.000 0.827 151 A HN 0.587 nan 8.150 nan 0.000 0.443 152 F N 1.054 120.852 119.950 -0.254 0.000 2.788 152 F HA -0.045 4.482 4.527 0.000 0.000 0.300 152 F C 2.242 177.974 175.800 -0.114 0.000 1.229 152 F CA 0.696 58.590 58.000 -0.176 0.000 1.446 152 F CB -0.462 38.435 39.000 -0.172 0.000 1.118 152 F HN 0.402 nan 8.300 nan 0.000 0.579 153 Q N -0.921 118.901 119.800 0.037 0.000 2.311 153 Q HA 0.000 4.340 4.340 0.000 0.000 0.203 153 Q C 0.491 176.484 176.000 -0.011 0.000 0.954 153 Q CA 0.590 56.407 55.803 0.022 0.000 0.885 153 Q CB -0.036 28.714 28.738 0.020 0.000 0.963 153 Q HN 0.181 nan 8.270 nan 0.000 0.471 154 S N 2.201 117.867 115.700 -0.056 0.000 2.411 154 S HA 0.159 4.629 4.470 0.000 0.000 0.294 154 S C -1.999 172.503 174.600 -0.163 0.000 1.115 154 S CA -1.140 57.017 58.200 -0.072 0.000 1.071 154 S CB 1.272 64.438 63.200 -0.057 0.000 0.967 154 S HN 0.020 nan 8.310 nan 0.000 0.488 155 P HA -0.230 nan 4.420 nan 0.000 0.217 155 P C 1.770 178.894 177.300 -0.293 0.000 1.148 155 P CA 0.841 63.687 63.100 -0.423 0.000 0.828 155 P CB 0.126 31.317 31.700 -0.848 0.000 0.783 156 Q N -0.002 119.738 119.800 -0.100 0.000 2.103 156 Q HA -0.259 4.081 4.340 0.000 0.000 0.213 156 Q C 1.991 177.978 176.000 -0.021 0.000 1.008 156 Q CA 2.417 58.266 55.803 0.077 0.000 0.879 156 Q CB -1.007 27.739 28.738 0.013 0.000 0.946 156 Q HN 0.136 nan 8.270 nan 0.000 0.413 157 V N 0.398 120.215 119.914 -0.161 0.000 2.515 157 V HA -0.117 4.003 4.120 0.000 0.000 0.250 157 V C 2.088 177.918 176.094 -0.440 0.000 1.058 157 V CA 2.262 64.401 62.300 -0.267 0.000 1.064 157 V CB -0.717 30.889 31.823 -0.361 0.000 0.675 157 V HN 0.595 nan 8.190 nan 0.000 0.461 158 G N -0.008 108.483 108.800 -0.515 0.000 2.421 158 G HA2 -0.221 3.739 3.960 0.000 0.000 0.216 158 G HA3 -0.221 3.739 3.960 0.000 0.000 0.216 158 G C 1.728 176.524 174.900 -0.174 0.000 1.171 158 G CA 1.559 46.395 45.100 -0.439 0.000 0.775 158 G HN 0.770 nan 8.290 nan 0.000 0.543 159 V N -0.617 119.226 119.914 -0.118 0.000 2.515 159 V HA 0.024 4.144 4.120 0.000 0.000 0.250 159 V C 2.656 178.730 176.094 -0.033 0.000 1.058 159 V CA 1.303 63.556 62.300 -0.077 0.000 1.064 159 V CB -0.531 31.228 31.823 -0.107 0.000 0.675 159 V HN 0.315 nan 8.190 nan 0.000 0.461 160 L N -0.355 120.876 121.223 0.012 0.000 2.083 160 L HA -0.078 4.262 4.340 0.000 0.000 0.209 160 L C 3.091 180.033 176.870 0.119 0.000 1.083 160 L CA 1.785 56.679 54.840 0.091 0.000 0.752 160 L CB -0.742 41.386 42.059 0.117 0.000 0.899 160 L HN 0.360 nan 8.230 nan 0.000 0.433 161 E N 0.456 120.672 120.200 0.026 0.000 2.023 161 E HA -0.197 4.153 4.350 0.000 0.000 0.196 161 E C 1.883 178.551 176.600 0.113 0.000 1.003 161 E CA 1.148 57.583 56.400 0.058 0.000 0.809 161 E CB -0.408 29.352 29.700 0.101 0.000 0.755 161 E HN 0.527 nan 8.360 nan 0.000 0.449 162 N N 0.932 119.680 118.700 0.080 0.000 2.364 162 N HA -0.143 4.597 4.740 0.000 0.000 0.183 162 N C 1.951 177.497 175.510 0.060 0.000 1.022 162 N CA 0.413 53.505 53.050 0.070 0.000 0.883 162 N CB -0.169 38.331 38.487 0.022 0.000 0.965 162 N HN 0.066 nan 8.380 nan 0.000 0.438 163 L N 1.271 122.535 121.223 0.069 0.000 1.973 163 L HA -0.122 4.218 4.340 0.000 0.000 0.208 163 L C 1.794 178.737 176.870 0.121 0.000 1.073 163 L CA 1.896 56.753 54.840 0.028 0.000 0.746 163 L CB -1.010 41.048 42.059 -0.002 0.000 0.891 163 L HN 0.109 nan 8.230 nan 0.000 0.433 164 H N -0.661 118.471 119.070 0.103 0.000 2.492 164 H HA -0.063 4.493 4.556 0.000 0.000 0.296 164 H C 1.999 177.438 175.328 0.184 0.000 1.095 164 H CA 1.240 57.388 56.048 0.166 0.000 1.281 164 H CB -0.403 29.394 29.762 0.058 0.000 1.374 164 H HN 0.501 nan 8.280 nan 0.000 0.545 165 A N -0.094 122.878 122.820 0.253 0.000 2.021 165 A HA 0.275 4.595 4.320 0.000 0.000 0.216 165 A C 2.292 180.053 177.584 0.295 0.000 1.163 165 A CA 0.909 53.097 52.037 0.252 0.000 0.676 165 A CB -0.257 18.865 19.000 0.203 0.000 0.818 165 A HN 0.420 nan 8.150 nan 0.000 0.453 166 A N -0.977 121.896 122.820 0.090 0.000 2.147 166 A HA 0.557 4.877 4.320 0.000 0.000 0.211 166 A C 1.972 179.343 177.584 -0.354 0.000 1.160 166 A CA 1.040 52.941 52.037 -0.227 0.000 0.781 166 A CB -0.276 18.536 19.000 -0.314 0.000 0.842 166 A HN 0.832 nan 8.150 nan 0.000 0.475 167 A N -1.709 121.013 122.820 -0.163 0.000 2.267 167 A HA 0.545 4.865 4.320 0.000 0.000 0.213 167 A C 0.144 177.343 177.584 -0.641 0.000 1.192 167 A CA 0.274 52.010 52.037 -0.501 0.000 0.851 167 A CB -0.009 18.825 19.000 -0.278 0.000 0.881 167 A HN 0.395 nan 8.150 nan 0.000 0.494 168 Y N -2.039 118.224 120.300 -0.061 0.000 2.615 168 Y HA 0.431 4.981 4.550 0.000 0.000 0.341 168 Y C 0.737 176.737 175.900 0.168 0.000 1.089 168 Y CA -1.061 57.059 58.100 0.034 0.000 1.049 168 Y CB 1.597 40.071 38.460 0.023 0.000 1.296 168 Y HN -0.101 nan 8.280 nan 0.000 0.470 169 K N -0.091 120.456 120.400 0.244 0.000 2.360 169 K HA 0.255 4.575 4.320 0.000 0.000 0.196 169 K C -0.308 176.329 176.600 0.060 0.000 1.049 169 K CA 0.711 57.034 56.287 0.059 0.000 1.049 169 K CB 0.794 33.274 32.500 -0.032 0.000 0.881 169 K HN 0.837 nan 8.250 nan 0.000 0.542 170 T N -4.429 110.199 114.554 0.123 0.000 2.648 170 T HA 0.566 4.916 4.350 0.000 0.000 0.304 170 T C 0.720 175.433 174.700 0.022 0.000 1.312 170 T CA -0.423 61.713 62.100 0.060 0.000 1.023 170 T CB 1.156 70.046 68.868 0.037 0.000 1.612 170 T HN -0.065 nan 8.240 nan 0.000 0.487 171 A N 0.516 123.318 122.820 -0.029 0.000 1.745 171 A HA -0.276 4.044 4.320 0.000 0.000 0.372 171 A C 1.895 179.377 177.584 -0.170 0.000 3.357 171 A CA 2.750 54.725 52.037 -0.103 0.000 1.070 171 A CB -2.284 16.632 19.000 -0.141 0.000 1.452 171 A HN 1.065 nan 8.150 nan 0.000 0.705 172 L N -0.768 120.267 121.223 -0.313 0.000 2.376 172 L HA 0.003 4.343 4.340 0.000 0.000 0.219 172 L C 2.925 179.606 176.870 -0.314 0.000 1.133 172 L CA 1.001 55.531 54.840 -0.516 0.000 0.816 172 L CB -0.563 40.818 42.059 -1.131 0.000 0.933 172 L HN 0.728 nan 8.230 nan 0.000 0.449 173 A N -0.509 122.229 122.820 -0.137 0.000 2.121 173 A HA -0.078 4.242 4.320 0.000 0.000 0.218 173 A C 0.879 178.495 177.584 0.053 0.000 1.154 173 A CA 0.510 52.587 52.037 0.066 0.000 0.679 173 A CB -0.495 18.600 19.000 0.158 0.000 0.795 173 A HN 0.358 nan 8.150 nan 0.000 0.458 174 N N 1.430 120.128 118.700 -0.004 0.000 2.483 174 N HA 0.201 4.941 4.740 0.000 0.000 0.264 174 N C -2.630 172.873 175.510 -0.012 0.000 1.197 174 N CA -1.368 51.686 53.050 0.007 0.000 0.927 174 N CB 0.338 38.826 38.487 0.001 0.000 1.065 174 N HN 0.295 nan 8.380 nan 0.000 0.461 175 P HA -0.039 nan 4.420 nan 0.000 0.269 175 P C 0.643 177.911 177.300 -0.053 0.000 1.215 175 P CA -0.372 62.741 63.100 0.021 0.000 0.780 175 P CB 0.954 32.706 31.700 0.087 0.000 0.898 176 L N 2.033 123.183 121.223 -0.121 0.000 2.509 176 L HA 0.210 4.550 4.340 0.000 0.000 0.222 176 L C 0.044 176.577 176.870 -0.562 0.000 1.123 176 L CA 0.461 55.100 54.840 -0.335 0.000 0.856 176 L CB -0.797 40.999 42.059 -0.438 0.000 0.985 176 L HN 0.253 nan 8.230 nan 0.000 0.456 177 Y N -1.325 118.928 120.300 -0.079 0.000 2.331 177 Y HA 0.290 4.840 4.550 0.000 0.000 0.334 177 Y C 0.453 176.401 175.900 0.081 0.000 0.960 177 Y CA -0.967 57.061 58.100 -0.121 0.000 1.130 177 Y CB 1.046 39.518 38.460 0.020 0.000 1.164 177 Y HN -0.163 nan 8.280 nan 0.000 0.458 178 C N 7.959 127.544 119.300 0.477 0.000 2.155 178 C HA -0.005 4.455 4.460 0.000 0.000 0.396 178 C C -1.687 173.319 174.990 0.026 0.000 1.545 178 C CA -1.177 57.939 59.018 0.165 0.000 1.442 178 C CB -0.649 27.113 27.740 0.036 0.000 2.553 178 C HN 0.526 nan 8.230 nan 0.000 0.598 179 P HA 0.136 nan 4.420 nan 0.000 0.269 179 P C 0.397 177.582 177.300 -0.191 0.000 1.215 179 P CA 0.244 63.275 63.100 -0.116 0.000 0.780 179 P CB 0.612 32.231 31.700 -0.136 0.000 0.898 180 D N 1.090 121.425 120.400 -0.108 0.000 2.103 180 D HA -0.228 4.412 4.640 0.000 0.000 0.190 180 D C 1.803 178.056 176.300 -0.078 0.000 0.997 180 D CA 1.882 55.830 54.000 -0.086 0.000 0.833 180 D CB -1.422 39.356 40.800 -0.036 0.000 0.961 180 D HN 0.608 nan 8.370 nan 0.000 0.447 181 Y N 0.517 120.796 120.300 -0.034 0.000 2.365 181 Y HA -0.111 4.439 4.550 0.000 0.000 0.287 181 Y C 1.722 177.602 175.900 -0.034 0.000 1.162 181 Y CA 1.176 59.258 58.100 -0.030 0.000 1.260 181 Y CB -0.419 38.029 38.460 -0.021 0.000 0.976 181 Y HN -0.123 nan 8.280 nan 0.000 0.548 182 R N 0.442 120.566 120.500 -0.628 0.000 2.300 182 R HA 0.181 4.521 4.340 0.000 0.000 0.199 182 R C 0.052 176.205 176.300 -0.245 0.000 0.920 182 R CA -0.193 55.622 56.100 -0.474 0.000 1.046 182 R CB 0.215 30.127 30.300 -0.647 0.000 0.984 182 R HN 0.238 nan 8.270 nan 0.000 0.493 183 I N 1.213 121.666 120.570 -0.195 0.000 2.683 183 I HA -0.047 4.123 4.170 0.000 0.000 0.286 183 I C 1.445 177.495 176.117 -0.113 0.000 1.175 183 I CA 1.243 62.451 61.300 -0.153 0.000 1.429 183 I CB 0.109 38.034 38.000 -0.126 0.000 1.371 183 I HN 0.502 nan 8.210 nan 0.000 0.569 184 G N 5.867 114.598 108.800 -0.115 0.000 2.179 184 G HA2 -0.308 3.652 3.960 0.000 0.000 0.260 184 G HA3 -0.308 3.652 3.960 0.000 0.000 0.260 184 G C 0.937 175.793 174.900 -0.075 0.000 0.977 184 G CA 0.221 45.271 45.100 -0.084 0.000 0.641 184 G HN 0.641 nan 8.290 nan 0.000 0.533 185 K N -0.436 119.910 120.400 -0.089 0.000 2.374 185 K HA 0.401 4.721 4.320 0.000 0.000 0.202 185 K C 1.057 177.603 176.600 -0.091 0.000 1.040 185 K CA -0.320 55.926 56.287 -0.069 0.000 1.085 185 K CB 0.673 33.149 32.500 -0.040 0.000 0.873 185 K HN 0.456 nan 8.250 nan 0.000 0.539 186 I N 2.177 122.669 120.570 -0.131 0.000 2.779 186 I HA -0.025 4.145 4.170 0.000 0.000 0.285 186 I C 0.788 176.815 176.117 -0.149 0.000 1.134 186 I CA 0.165 61.371 61.300 -0.157 0.000 1.398 186 I CB 0.923 38.797 38.000 -0.209 0.000 1.404 186 I HN 0.083 nan 8.210 nan 0.000 0.587 187 T N -0.041 114.419 114.554 -0.157 0.000 2.916 187 T HA 0.269 4.619 4.350 0.000 0.000 0.292 187 T C 0.652 175.246 174.700 -0.177 0.000 1.055 187 T CA -0.778 61.238 62.100 -0.140 0.000 1.009 187 T CB 1.726 70.533 68.868 -0.101 0.000 1.118 187 T HN 0.461 nan 8.240 nan 0.000 0.497 188 S N 0.591 116.215 115.700 -0.126 0.000 2.400 188 S HA -0.110 4.360 4.470 0.000 0.000 0.232 188 S C 1.722 176.333 174.600 0.018 0.000 1.025 188 S CA 1.546 59.696 58.200 -0.083 0.000 0.993 188 S CB -0.492 62.731 63.200 0.037 0.000 0.808 188 S HN 0.827 nan 8.310 nan 0.000 0.478 189 E N 1.758 121.933 120.200 -0.042 0.000 2.005 189 E HA -0.168 4.182 4.350 0.000 0.000 0.198 189 E C 2.310 178.737 176.600 -0.288 0.000 1.010 189 E CA 1.347 57.642 56.400 -0.176 0.000 0.825 189 E CB -0.444 29.084 29.700 -0.286 0.000 0.769 189 E HN 0.519 nan 8.360 nan 0.000 0.456 190 Q N 0.063 119.710 119.800 -0.253 0.000 2.133 190 Q HA -0.217 4.123 4.340 0.000 0.000 0.208 190 Q C 2.361 178.311 176.000 -0.084 0.000 0.991 190 Q CA 1.430 57.140 55.803 -0.156 0.000 0.867 190 Q CB -0.367 28.290 28.738 -0.134 0.000 0.911 190 Q HN 0.282 nan 8.270 nan 0.000 0.417 191 L N -0.838 120.241 121.223 -0.239 0.000 2.027 191 L HA -0.215 4.125 4.340 0.000 0.000 0.206 191 L C 2.237 179.099 176.870 -0.013 0.000 1.074 191 L CA 1.454 56.039 54.840 -0.423 0.000 0.745 191 L CB -0.469 40.815 42.059 -1.291 0.000 0.898 191 L HN 0.308 nan 8.230 nan 0.000 0.433 192 H N -1.580 117.614 119.070 0.207 0.000 2.290 192 H HA -0.183 4.373 4.556 0.000 0.000 0.298 192 H C 2.431 177.938 175.328 0.298 0.000 1.087 192 H CA 1.814 58.065 56.048 0.338 0.000 1.291 192 H CB 0.081 30.024 29.762 0.302 0.000 1.369 192 H HN 0.293 nan 8.280 nan 0.000 0.492 193 H N -0.797 118.399 119.070 0.209 0.000 2.319 193 H HA -0.152 4.404 4.556 0.000 0.000 0.299 193 H C 2.032 177.404 175.328 0.074 0.000 1.092 193 H CA 1.437 57.552 56.048 0.111 0.000 1.302 193 H CB -0.831 28.985 29.762 0.090 0.000 1.373 193 H HN 0.312 nan 8.280 nan 0.000 0.497 194 F N 0.652 120.661 119.950 0.098 0.000 2.126 194 F HA -0.234 4.293 4.527 0.000 0.000 0.299 194 F C 2.294 178.027 175.800 -0.112 0.000 1.096 194 F CA 1.121 59.115 58.000 -0.010 0.000 1.255 194 F CB -0.361 38.596 39.000 -0.072 0.000 0.997 194 F HN -0.065 nan 8.300 nan 0.000 0.479 195 V N 0.243 120.156 119.914 -0.001 0.000 2.307 195 V HA -0.309 3.811 4.120 0.000 0.000 0.245 195 V C 2.222 178.213 176.094 -0.170 0.000 1.045 195 V CA 2.216 64.297 62.300 -0.365 0.000 1.024 195 V CB -0.833 30.804 31.823 -0.310 0.000 0.651 195 V HN 0.376 nan 8.190 nan 0.000 0.449 196 Q N 0.343 120.128 119.800 -0.024 0.000 2.135 196 Q HA -0.188 4.152 4.340 0.000 0.000 0.204 196 Q C 1.720 177.696 176.000 -0.040 0.000 0.981 196 Q CA 1.576 57.374 55.803 -0.009 0.000 0.856 196 Q CB -0.281 28.457 28.738 0.001 0.000 0.902 196 Q HN 0.618 nan 8.270 nan 0.000 0.425 197 N N -0.136 118.515 118.700 -0.082 0.000 2.398 197 N HA 0.028 4.768 4.740 0.000 0.000 0.188 197 N C 0.498 175.920 175.510 -0.146 0.000 1.122 197 N CA 0.437 53.425 53.050 -0.103 0.000 0.866 197 N CB 0.320 38.744 38.487 -0.104 0.000 0.970 197 N HN 0.324 nan 8.380 nan 0.000 0.462 198 N N -0.514 118.095 118.700 -0.151 0.000 2.372 198 N HA 0.068 4.808 4.740 0.000 0.000 0.242 198 N C -0.471 175.135 175.510 0.161 0.000 1.124 198 N CA -0.041 52.938 53.050 -0.119 0.000 0.824 198 N CB 0.248 38.497 38.487 -0.396 0.000 1.468 198 N HN -0.033 nan 8.380 nan 0.000 0.470 199 F N 3.525 123.409 119.950 -0.109 0.000 2.659 199 F HA 0.181 4.708 4.527 0.000 0.000 0.360 199 F C 0.901 176.675 175.800 -0.044 0.000 1.218 199 F CA -0.501 57.465 58.000 -0.056 0.000 1.317 199 F CB -1.079 37.902 39.000 -0.032 0.000 1.697 199 F HN -0.173 nan 8.300 nan 0.000 0.637 200 T N -3.462 111.154 114.554 0.103 0.000 2.855 200 T HA 0.282 4.632 4.350 0.000 0.000 0.281 200 T C 1.288 176.006 174.700 0.030 0.000 1.007 200 T CA -0.205 61.927 62.100 0.054 0.000 1.009 200 T CB 1.721 70.609 68.868 0.032 0.000 0.983 200 T HN 0.291 nan 8.240 nan 0.000 0.455 201 S N 2.202 117.918 115.700 0.026 0.000 2.421 201 S HA -0.243 4.227 4.470 0.000 0.000 0.239 201 S C 2.030 176.641 174.600 0.017 0.000 1.054 201 S CA 1.064 59.275 58.200 0.019 0.000 1.035 201 S CB -1.010 62.200 63.200 0.018 0.000 0.840 201 S HN 1.166 nan 8.310 nan 0.000 0.475 202 A N 0.803 123.635 122.820 0.019 0.000 2.251 202 A HA 0.332 4.652 4.320 0.000 0.000 0.209 202 A C 2.016 179.615 177.584 0.025 0.000 1.187 202 A CA 0.026 52.077 52.037 0.022 0.000 0.823 202 A CB -0.147 18.867 19.000 0.024 0.000 0.846 202 A HN 0.612 nan 8.150 nan 0.000 0.486 203 R N -1.547 118.964 120.500 0.018 0.000 2.509 203 R HA 0.396 4.736 4.340 0.000 0.000 0.297 203 R C -0.452 175.848 176.300 0.001 0.000 0.951 203 R CA 0.029 56.137 56.100 0.014 0.000 1.103 203 R CB 0.432 30.732 30.300 0.000 0.000 1.283 203 R HN 0.410 nan 8.270 nan 0.000 0.534 204 M N 0.285 119.884 119.600 -0.001 0.000 2.528 204 M HA 0.571 5.051 4.480 0.000 0.000 0.321 204 M C -0.932 175.384 176.300 0.026 0.000 1.153 204 M CA -0.793 54.505 55.300 -0.004 0.000 0.951 204 M CB 2.494 35.070 32.600 -0.041 0.000 1.705 204 M HN -0.058 nan 8.290 nan 0.000 0.451 205 A N 2.221 125.078 122.820 0.061 0.000 2.393 205 A HA 0.780 5.100 4.320 0.000 0.000 0.306 205 A C -1.576 176.060 177.584 0.086 0.000 1.050 205 A CA -0.609 51.455 52.037 0.045 0.000 0.724 205 A CB 1.288 20.283 19.000 -0.008 0.000 1.248 205 A HN 0.783 nan 8.150 nan 0.000 0.424 206 L N 4.251 125.500 121.223 0.044 0.000 2.417 206 L HA 0.488 4.828 4.340 0.000 0.000 0.258 206 L C -0.405 176.484 176.870 0.031 0.000 1.088 206 L CA -0.095 54.778 54.840 0.056 0.000 0.975 206 L CB 0.179 42.248 42.059 0.016 0.000 1.341 206 L HN 0.465 nan 8.230 nan 0.000 0.431 207 V N 2.071 122.023 119.914 0.064 0.000 3.441 207 V HA 0.771 4.891 4.120 0.000 0.000 0.300 207 V C 0.930 177.054 176.094 0.051 0.000 1.091 207 V CA 0.044 62.347 62.300 0.006 0.000 1.099 207 V CB 1.073 32.844 31.823 -0.087 0.000 1.138 207 V HN 0.839 nan 8.190 nan 0.000 0.471 208 G N 1.402 110.216 108.800 0.023 0.000 2.312 208 G HA2 0.326 4.286 3.960 0.000 0.000 0.279 208 G HA3 0.326 4.286 3.960 0.000 0.000 0.279 208 G C -1.078 173.818 174.900 -0.007 0.000 2.698 208 G CA -0.751 44.360 45.100 0.018 0.000 0.764 208 G HN 0.496 nan 8.290 nan 0.000 0.465 209 I N 1.091 121.663 120.570 0.003 0.000 2.720 209 I HA 0.444 4.614 4.170 0.000 0.000 0.287 209 I C 1.572 177.667 176.117 -0.036 0.000 1.090 209 I CA 0.948 62.236 61.300 -0.020 0.000 1.384 209 I CB 1.328 39.324 38.000 -0.005 0.000 1.420 209 I HN 1.055 nan 8.210 nan 0.000 0.575 210 G N 3.838 112.595 108.800 -0.071 0.000 2.160 210 G HA2 -0.148 3.812 3.960 0.000 0.000 0.251 210 G HA3 -0.148 3.812 3.960 0.000 0.000 0.251 210 G C -0.190 174.642 174.900 -0.114 0.000 1.008 210 G CA 0.218 45.261 45.100 -0.094 0.000 0.724 210 G HN 0.875 nan 8.290 nan 0.000 0.514 211 V N -4.258 115.584 119.914 -0.120 0.000 3.114 211 V HA 0.824 4.945 4.120 0.000 0.000 0.308 211 V C 0.073 176.099 176.094 -0.115 0.000 1.168 211 V CA -1.347 60.887 62.300 -0.111 0.000 1.015 211 V CB 1.887 33.664 31.823 -0.077 0.000 1.050 211 V HN 0.428 nan 8.190 nan 0.000 0.433 212 K N 0.273 120.616 120.400 -0.096 0.000 2.249 212 K HA 0.291 4.611 4.320 0.000 0.000 0.280 212 K C 0.867 177.455 176.600 -0.020 0.000 1.033 212 K CA -0.151 56.102 56.287 -0.056 0.000 0.946 212 K CB 0.727 33.203 32.500 -0.041 0.000 1.005 212 K HN 0.978 nan 8.250 nan 0.000 0.469 213 H N 1.751 120.788 119.070 -0.055 0.000 2.387 213 H HA -0.157 4.399 4.556 0.000 0.000 0.299 213 H C 1.903 177.218 175.328 -0.023 0.000 1.099 213 H CA 2.644 58.669 56.048 -0.038 0.000 1.315 213 H CB 0.290 30.030 29.762 -0.036 0.000 1.380 213 H HN 0.775 nan 8.280 nan 0.000 0.513 214 S N -0.247 115.502 115.700 0.081 0.000 2.368 214 S HA -0.192 4.278 4.470 0.000 0.000 0.225 214 S C 1.786 176.374 174.600 -0.021 0.000 1.030 214 S CA 1.430 59.657 58.200 0.045 0.000 0.999 214 S CB -0.165 63.063 63.200 0.046 0.000 0.844 214 S HN 0.472 nan 8.310 nan 0.000 0.459 215 D N 1.605 121.983 120.400 -0.036 0.000 2.084 215 D HA -0.046 4.594 4.640 0.000 0.000 0.194 215 D C 1.970 178.224 176.300 -0.078 0.000 0.990 215 D CA 1.123 55.095 54.000 -0.046 0.000 0.826 215 D CB -0.536 40.237 40.800 -0.045 0.000 0.971 215 D HN 0.368 nan 8.370 nan 0.000 0.453 216 L N 1.322 122.467 121.223 -0.130 0.000 2.191 216 L HA -0.133 4.207 4.340 0.000 0.000 0.212 216 L C 2.028 178.799 176.870 -0.165 0.000 1.103 216 L CA 1.604 56.351 54.840 -0.155 0.000 0.769 216 L CB -0.374 41.563 42.059 -0.205 0.000 0.908 216 L HN -0.110 nan 8.230 nan 0.000 0.438 217 K N -1.011 119.270 120.400 -0.198 0.000 2.044 217 K HA -0.200 4.121 4.320 0.000 0.000 0.204 217 K C 2.156 178.738 176.600 -0.029 0.000 1.049 217 K CA 1.240 57.451 56.287 -0.127 0.000 0.945 217 K CB -0.184 32.259 32.500 -0.095 0.000 0.724 217 K HN 0.491 nan 8.250 nan 0.000 0.440 218 Q N 0.593 120.388 119.800 -0.009 0.000 2.234 218 Q HA -0.136 4.204 4.340 0.000 0.000 0.206 218 Q C 1.704 177.755 176.000 0.084 0.000 0.980 218 Q CA 1.348 57.173 55.803 0.036 0.000 0.869 218 Q CB 0.145 28.904 28.738 0.036 0.000 0.912 218 Q HN 0.200 nan 8.270 nan 0.000 0.436 219 V N 0.844 120.788 119.914 0.050 0.000 2.239 219 V HA -0.231 3.889 4.120 0.000 0.000 0.242 219 V C 2.413 178.583 176.094 0.127 0.000 1.038 219 V CA 1.718 64.064 62.300 0.078 0.000 1.002 219 V CB -1.320 30.481 31.823 -0.037 0.000 0.641 219 V HN 0.535 nan 8.190 nan 0.000 0.449 220 A N -0.551 122.297 122.820 0.046 0.000 2.009 220 A HA -0.325 3.995 4.320 0.000 0.000 0.222 220 A C 2.025 179.648 177.584 0.066 0.000 1.175 220 A CA 2.448 54.512 52.037 0.044 0.000 0.651 220 A CB -0.528 18.475 19.000 0.005 0.000 0.815 220 A HN 0.715 nan 8.150 nan 0.000 0.459 221 E N -1.339 118.901 120.200 0.066 0.000 2.002 221 E HA -0.184 4.166 4.350 0.000 0.000 0.196 221 E C 2.130 178.746 176.600 0.028 0.000 0.974 221 E CA 0.805 57.230 56.400 0.042 0.000 0.853 221 E CB -0.349 29.368 29.700 0.029 0.000 0.808 221 E HN 0.703 nan 8.360 nan 0.000 0.492 222 Q N -0.421 119.385 119.800 0.010 0.000 2.458 222 Q HA -0.210 4.130 4.340 0.000 0.000 0.215 222 Q C 1.100 176.829 176.000 -0.451 0.000 0.989 222 Q CA 1.437 57.123 55.803 -0.194 0.000 0.895 222 Q CB 0.045 28.643 28.738 -0.232 0.000 0.934 222 Q HN 0.225 nan 8.270 nan 0.000 0.475 223 F N -1.079 118.858 119.950 -0.022 0.000 2.581 223 F HA 0.221 4.748 4.527 0.000 0.000 0.278 223 F C 0.382 176.169 175.800 -0.022 0.000 1.000 223 F CA -0.448 57.537 58.000 -0.024 0.000 1.230 223 F CB 0.338 39.319 39.000 -0.031 0.000 1.008 223 F HN -0.160 nan 8.300 nan 0.000 0.695 224 L N 2.523 123.840 121.223 0.157 0.000 2.704 224 L HA -0.058 4.282 4.340 0.000 0.000 0.279 224 L C 0.755 177.650 176.870 0.042 0.000 1.147 224 L CA 0.003 54.892 54.840 0.082 0.000 0.994 224 L CB -0.382 41.711 42.059 0.056 0.000 1.332 224 L HN 0.220 nan 8.230 nan 0.000 0.471 225 N N 3.262 121.983 118.700 0.035 0.000 2.085 225 N HA 0.003 4.743 4.740 0.000 0.000 0.191 225 N C 0.720 176.237 175.510 0.012 0.000 1.058 225 N CA 0.511 53.567 53.050 0.010 0.000 0.849 225 N CB 0.015 38.505 38.487 0.004 0.000 1.038 225 N HN 0.420 nan 8.380 nan 0.000 0.434 226 I N 3.172 123.754 120.570 0.021 0.000 3.477 226 I HA -0.222 3.948 4.170 0.000 0.000 0.295 226 I C 1.077 177.209 176.117 0.024 0.000 1.225 226 I CA 0.256 61.571 61.300 0.025 0.000 1.431 226 I CB -0.586 37.442 38.000 0.048 0.000 1.516 226 I HN 0.337 nan 8.210 nan 0.000 0.603 227 R N 4.662 125.170 120.500 0.013 0.000 2.745 227 R HA 0.319 4.659 4.340 0.000 0.000 0.251 227 R C 0.635 176.943 176.300 0.013 0.000 1.257 227 R CA -0.407 55.699 56.100 0.010 0.000 1.102 227 R CB -0.099 30.203 30.300 0.002 0.000 1.151 227 R HN 0.517 nan 8.270 nan 0.000 0.571 228 S N -1.525 114.181 115.700 0.010 0.000 2.511 228 S HA 0.245 4.715 4.470 0.000 0.000 0.279 228 S C 0.691 175.298 174.600 0.011 0.000 1.330 228 S CA -0.029 58.178 58.200 0.011 0.000 1.017 228 S CB -0.425 62.780 63.200 0.008 0.000 0.800 228 S HN 1.179 nan 8.310 nan 0.000 0.498 229 G N -0.564 108.244 108.800 0.013 0.000 2.351 229 G HA2 0.590 4.550 3.960 0.000 0.000 0.353 229 G HA3 0.590 4.550 3.960 0.000 0.000 0.353 229 G C -0.253 174.657 174.900 0.018 0.000 1.358 229 G CA -0.255 44.852 45.100 0.013 0.000 0.995 229 G HN 1.758 nan 8.290 nan 0.000 0.611 230 A N -1.042 121.789 122.820 0.019 0.000 2.664 230 A HA 0.776 5.097 4.320 0.000 0.000 0.222 230 A C 1.960 179.561 177.584 0.027 0.000 1.320 230 A CA 1.673 53.727 52.037 0.029 0.000 1.029 230 A CB -0.234 18.788 19.000 0.035 0.000 1.318 230 A HN 2.866 nan 8.150 nan 0.000 0.589 231 G N 0.360 109.168 108.800 0.013 0.000 2.522 231 G HA2 -0.256 3.704 3.960 0.000 0.000 0.436 231 G HA3 -0.256 3.704 3.960 0.000 0.000 0.436 231 G C 0.419 175.334 174.900 0.024 0.000 1.353 231 G CA 0.336 45.438 45.100 0.003 0.000 0.917 231 G HN 0.936 nan 8.290 nan 0.000 0.527 232 T N 0.732 115.296 114.554 0.016 0.000 2.903 232 T HA 0.344 4.694 4.350 0.000 0.000 0.299 232 T C 0.564 175.348 174.700 0.140 0.000 1.041 232 T CA 1.140 63.276 62.100 0.060 0.000 1.138 232 T CB 0.086 68.983 68.868 0.049 0.000 1.040 232 T HN 0.801 nan 8.240 nan 0.000 0.524 233 S N 2.507 118.274 115.700 0.112 0.000 2.454 233 S HA 0.426 4.896 4.470 0.000 0.000 0.306 233 S C 0.226 174.834 174.600 0.012 0.000 1.100 233 S CA -0.765 57.498 58.200 0.105 0.000 1.087 233 S CB 1.678 64.913 63.200 0.059 0.000 1.019 233 S HN 0.779 nan 8.310 nan 0.000 0.480 234 S N 2.653 118.257 115.700 -0.160 0.000 2.560 234 S HA 0.430 4.900 4.470 0.000 0.000 0.284 234 S C 0.574 175.076 174.600 -0.163 0.000 1.327 234 S CA -0.523 57.458 58.200 -0.367 0.000 1.055 234 S CB 0.180 62.895 63.200 -0.808 0.000 0.868 234 S HN 0.873 nan 8.310 nan 0.000 0.506 235 A N 5.179 127.928 122.820 -0.118 0.000 2.406 235 A HA 0.361 4.681 4.320 0.000 0.000 0.243 235 A C 0.496 178.054 177.584 -0.043 0.000 1.082 235 A CA -0.358 51.648 52.037 -0.051 0.000 0.786 235 A CB 0.143 19.127 19.000 -0.026 0.000 1.029 235 A HN 0.832 nan 8.150 nan 0.000 0.495 236 K N 0.363 120.762 120.400 -0.002 0.000 2.380 236 K HA 0.211 4.531 4.320 0.000 0.000 0.267 236 K C 0.381 177.018 176.600 0.062 0.000 0.990 236 K CA 0.544 56.848 56.287 0.029 0.000 0.946 236 K CB 0.599 33.126 32.500 0.045 0.000 0.937 236 K HN 0.729 nan 8.250 nan 0.000 0.491 237 A N 3.310 126.195 122.820 0.110 0.000 2.671 237 A HA 0.139 4.459 4.320 0.000 0.000 0.306 237 A C -0.002 177.746 177.584 0.272 0.000 1.473 237 A CA -0.185 51.990 52.037 0.229 0.000 1.155 237 A CB -0.514 18.672 19.000 0.310 0.000 1.123 237 A HN 0.523 nan 8.150 nan 0.000 0.545 238 T N 2.316 117.002 114.554 0.221 0.000 2.870 238 T HA 0.211 4.561 4.350 0.000 0.000 0.300 238 T C -0.272 174.524 174.700 0.158 0.000 0.989 238 T CA 0.596 62.797 62.100 0.169 0.000 1.139 238 T CB 0.095 69.032 68.868 0.115 0.000 0.920 238 T HN 0.467 nan 8.240 nan 0.000 0.537 239 Y N 2.779 123.062 120.300 -0.028 0.000 2.313 239 Y HA 0.326 4.876 4.550 0.000 0.000 0.332 239 Y C 0.181 176.099 175.900 0.031 0.000 1.071 239 Y CA -0.666 57.335 58.100 -0.165 0.000 1.169 239 Y CB 0.656 38.999 38.460 -0.195 0.000 1.192 239 Y HN 0.853 nan 8.280 nan 0.000 0.487 240 W N 4.935 125.936 121.300 -0.499 0.000 2.726 240 W HA 0.267 4.927 4.660 0.000 0.000 0.285 240 W C 0.955 177.372 176.519 -0.170 0.000 1.110 240 W CA 1.175 58.384 57.345 -0.226 0.000 1.579 240 W CB -0.365 28.984 29.460 -0.185 0.000 1.118 240 W HN 0.810 nan 8.180 nan 0.000 0.556 241 G N 1.510 109.935 108.800 -0.625 0.000 2.370 241 G HA2 0.086 4.046 3.960 0.000 0.000 0.268 241 G HA3 0.086 4.046 3.960 0.000 0.000 0.268 241 G C 0.137 174.577 174.900 -0.767 0.000 1.122 241 G CA 0.114 44.976 45.100 -0.397 0.000 0.963 241 G HN 0.716 nan 8.290 nan 0.000 0.500 242 G N -0.971 107.049 108.800 -1.300 0.000 2.601 242 G HA2 0.752 4.712 3.960 0.000 0.000 0.317 242 G HA3 0.752 4.712 3.960 0.000 0.000 0.317 242 G C -0.409 174.057 174.900 -0.723 0.000 1.246 242 G CA 0.017 44.240 45.100 -1.461 0.000 1.012 242 G HN 0.691 nan 8.290 nan 0.000 0.494 243 E N -0.117 119.791 120.200 -0.487 0.000 2.279 243 E HA 0.401 4.751 4.350 0.000 0.000 0.252 243 E C -1.076 175.418 176.600 -0.176 0.000 0.894 243 E CA -0.530 55.709 56.400 -0.267 0.000 0.785 243 E CB 1.073 30.681 29.700 -0.152 0.000 1.237 243 E HN 0.317 nan 8.360 nan 0.000 0.418 244 I N 4.678 125.152 120.570 -0.160 0.000 2.321 244 I HA 0.406 4.576 4.170 0.000 0.000 0.291 244 I C 0.046 176.105 176.117 -0.096 0.000 0.998 244 I CA -0.638 60.614 61.300 -0.079 0.000 1.227 244 I CB 1.245 39.222 38.000 -0.038 0.000 1.368 244 I HN 0.382 nan 8.210 nan 0.000 0.466 245 R N 4.765 125.216 120.500 -0.082 0.000 2.562 245 R HA 0.451 4.791 4.340 0.000 0.000 0.298 245 R C -0.700 175.560 176.300 -0.068 0.000 0.961 245 R CA -0.765 55.267 56.100 -0.113 0.000 0.881 245 R CB 2.241 32.435 30.300 -0.177 0.000 1.159 245 R HN 0.523 nan 8.270 nan 0.000 0.450 246 E N 2.601 122.758 120.200 -0.072 0.000 2.207 246 E HA 0.069 4.419 4.350 0.000 0.000 0.250 246 E C -1.233 175.342 176.600 -0.042 0.000 0.890 246 E CA -0.761 55.613 56.400 -0.044 0.000 0.749 246 E CB 1.199 30.875 29.700 -0.040 0.000 1.193 246 E HN 0.285 nan 8.360 nan 0.000 0.423 247 Q N 3.660 123.446 119.800 -0.024 0.000 2.307 247 Q HA 0.137 4.477 4.340 0.000 0.000 0.259 247 Q C -0.424 175.579 176.000 0.004 0.000 0.998 247 Q CA 0.540 56.336 55.803 -0.011 0.000 0.923 247 Q CB 0.328 29.065 28.738 -0.002 0.000 1.196 247 Q HN 0.742 nan 8.270 nan 0.000 0.416 248 N N 2.514 121.222 118.700 0.015 0.000 2.142 248 N HA 0.199 4.939 4.740 0.000 0.000 0.233 248 N C 0.762 176.321 175.510 0.082 0.000 1.335 248 N CA 0.053 53.126 53.050 0.038 0.000 0.837 248 N CB 0.747 39.244 38.487 0.017 0.000 1.238 248 N HN 0.691 nan 8.380 nan 0.000 0.501 249 G N 1.370 110.212 108.800 0.070 0.000 2.417 249 G HA2 -0.352 3.608 3.960 0.000 0.000 0.233 249 G HA3 -0.352 3.608 3.960 0.000 0.000 0.233 249 G C 0.063 175.024 174.900 0.103 0.000 1.103 249 G CA 0.444 45.588 45.100 0.073 0.000 0.647 249 G HN 0.600 nan 8.290 nan 0.000 0.512 250 H N 1.747 120.818 119.070 0.002 0.000 3.201 250 H HA 0.202 4.759 4.556 0.000 0.000 0.301 250 H C 2.169 177.508 175.328 0.020 0.000 0.948 250 H CA 1.302 57.356 56.048 0.010 0.000 1.369 250 H CB 0.853 30.619 29.762 0.007 0.000 1.293 250 H HN 0.556 nan 8.280 nan 0.000 0.575 251 S N 3.337 119.054 115.700 0.028 0.000 2.419 251 S HA -0.052 4.418 4.470 0.000 0.000 0.233 251 S C 0.749 175.404 174.600 0.091 0.000 1.016 251 S CA 0.532 58.754 58.200 0.037 0.000 0.974 251 S CB 0.164 63.364 63.200 -0.000 0.000 0.786 251 S HN 0.392 nan 8.310 nan 0.000 0.492 252 L N 2.256 123.579 121.223 0.165 0.000 2.295 252 L HA 0.531 4.871 4.340 0.000 0.000 0.285 252 L C -0.878 176.141 176.870 0.248 0.000 1.035 252 L CA -0.840 54.125 54.840 0.207 0.000 0.806 252 L CB 1.820 44.036 42.059 0.263 0.000 1.214 252 L HN 0.031 nan 8.230 nan 0.000 0.426 253 V N 2.765 122.788 119.914 0.182 0.000 2.370 253 V HA 0.282 4.402 4.120 0.000 0.000 0.279 253 V C -0.056 176.140 176.094 0.171 0.000 1.029 253 V CA -0.539 61.847 62.300 0.143 0.000 0.870 253 V CB 1.056 32.911 31.823 0.053 0.000 0.984 253 V HN 0.605 nan 8.190 nan 0.000 0.451 254 H N 3.467 122.515 119.070 -0.036 0.000 2.488 254 H HA 0.718 5.274 4.556 0.000 0.000 0.322 254 H C -0.050 175.118 175.328 -0.267 0.000 1.078 254 H CA -0.319 55.678 56.048 -0.085 0.000 1.260 254 H CB 1.968 31.724 29.762 -0.011 0.000 1.425 254 H HN 0.767 nan 8.280 nan 0.000 0.471 255 A N 2.394 125.023 122.820 -0.317 0.000 2.435 255 A HA 0.759 5.079 4.320 0.000 0.000 0.304 255 A C -1.175 176.046 177.584 -0.605 0.000 1.064 255 A CA -0.550 51.274 52.037 -0.355 0.000 0.727 255 A CB 1.624 20.530 19.000 -0.157 0.000 1.284 255 A HN 0.733 nan 8.150 nan 0.000 0.415 256 A N 1.228 123.711 122.820 -0.561 0.000 2.402 256 A HA 0.651 4.971 4.320 0.000 0.000 0.291 256 A C -1.328 175.942 177.584 -0.523 0.000 1.051 256 A CA -0.370 51.290 52.037 -0.629 0.000 0.716 256 A CB 1.286 19.854 19.000 -0.719 0.000 1.223 256 A HN 1.308 nan 8.150 nan 0.000 0.425 257 V N 3.703 123.192 119.914 -0.709 0.000 2.407 257 V HA 0.663 4.783 4.120 0.000 0.000 0.291 257 V C 0.160 176.038 176.094 -0.359 0.000 1.018 257 V CA -0.289 61.684 62.300 -0.545 0.000 0.842 257 V CB 1.137 32.601 31.823 -0.598 0.000 0.996 257 V HN 1.270 nan 8.190 nan 0.000 0.426 258 V N 2.349 122.181 119.914 -0.136 0.000 3.156 258 V HA 0.925 5.045 4.120 0.000 0.000 0.311 258 V C -0.409 175.709 176.094 0.039 0.000 1.208 258 V CA -0.434 61.921 62.300 0.091 0.000 1.063 258 V CB 2.472 34.362 31.823 0.111 0.000 1.098 258 V HN 0.687 nan 8.190 nan 0.000 0.452 259 T N 0.135 114.765 114.554 0.128 0.000 2.864 259 T HA 0.427 4.778 4.350 0.000 0.000 0.299 259 T C -1.009 173.725 174.700 0.056 0.000 1.166 259 T CA -0.437 61.659 62.100 -0.006 0.000 1.007 259 T CB 1.881 70.634 68.868 -0.191 0.000 1.219 259 T HN 1.070 nan 8.240 nan 0.000 0.506 260 E N 0.404 120.508 120.200 -0.160 0.000 2.417 260 E HA 0.427 4.777 4.350 0.000 0.000 0.261 260 E C 0.405 176.960 176.600 -0.076 0.000 1.000 260 E CA 0.062 56.396 56.400 -0.111 0.000 0.919 260 E CB 0.148 29.622 29.700 -0.377 0.000 0.955 260 E HN 0.714 nan 8.360 nan 0.000 0.455 261 G N 2.634 111.380 108.800 -0.089 0.000 2.990 261 G HA2 0.645 4.605 3.960 0.000 0.000 0.208 261 G HA3 0.645 4.605 3.960 0.000 0.000 0.208 261 G C -0.710 174.102 174.900 -0.146 0.000 1.334 261 G CA -0.251 44.631 45.100 -0.364 0.000 1.024 261 G HN 0.733 nan 8.290 nan 0.000 0.574 262 A N -1.231 121.490 122.820 -0.166 0.000 2.346 262 A HA 0.724 5.044 4.320 0.000 0.000 0.252 262 A C 0.568 178.185 177.584 0.054 0.000 1.089 262 A CA 0.596 52.691 52.037 0.096 0.000 0.797 262 A CB 0.269 19.429 19.000 0.266 0.000 1.047 262 A HN 1.727 nan 8.150 nan 0.000 0.494 263 A N 0.092 122.965 122.820 0.088 0.000 2.282 263 A HA 0.654 4.974 4.320 0.000 0.000 0.324 263 A C 0.050 177.680 177.584 0.077 0.000 1.119 263 A CA -0.545 51.548 52.037 0.093 0.000 0.880 263 A CB 0.235 19.304 19.000 0.115 0.000 1.294 263 A HN 1.152 nan 8.150 nan 0.000 0.493 264 V N 0.402 120.365 119.914 0.082 0.000 2.901 264 V HA 0.346 4.466 4.120 0.000 0.000 0.307 264 V C 1.746 177.877 176.094 0.061 0.000 1.084 264 V CA 1.471 63.812 62.300 0.067 0.000 1.184 264 V CB 0.249 32.123 31.823 0.084 0.000 0.941 264 V HN 2.026 nan 8.190 nan 0.000 0.493 265 G N 3.161 111.988 108.800 0.045 0.000 2.269 265 G HA2 -0.285 3.675 3.960 0.000 0.000 0.277 265 G HA3 -0.285 3.675 3.960 0.000 0.000 0.277 265 G C 0.400 175.322 174.900 0.037 0.000 1.008 265 G CA 0.654 45.775 45.100 0.034 0.000 0.774 265 G HN 1.055 nan 8.290 nan 0.000 0.511 266 S N -0.756 114.973 115.700 0.048 0.000 2.554 266 S HA 0.713 5.184 4.470 0.000 0.000 0.278 266 S C 1.653 176.279 174.600 0.042 0.000 1.242 266 S CA 0.562 58.794 58.200 0.053 0.000 1.051 266 S CB 1.295 64.542 63.200 0.078 0.000 0.986 266 S HN 1.393 nan 8.310 nan 0.000 0.502 267 A N 3.271 126.109 122.820 0.029 0.000 1.930 267 A HA -0.023 4.297 4.320 0.000 0.000 0.217 267 A C 1.845 179.434 177.584 0.008 0.000 1.175 267 A CA 1.583 53.626 52.037 0.010 0.000 0.627 267 A CB -0.692 18.308 19.000 0.000 0.000 0.815 267 A HN 0.943 nan 8.150 nan 0.000 0.443 268 E N -0.344 119.874 120.200 0.030 0.000 2.478 268 E HA 0.087 4.438 4.350 0.000 0.000 0.198 268 E C 1.893 178.558 176.600 0.108 0.000 1.046 268 E CA 0.469 56.881 56.400 0.020 0.000 0.870 268 E CB -0.171 29.569 29.700 0.065 0.000 0.818 268 E HN 0.599 nan 8.360 nan 0.000 0.527 269 A N 1.959 124.856 122.820 0.127 0.000 1.834 269 A HA -0.264 4.056 4.320 0.000 0.000 0.216 269 A C 1.828 179.485 177.584 0.121 0.000 1.203 269 A CA 1.774 53.905 52.037 0.158 0.000 0.621 269 A CB -0.852 18.202 19.000 0.089 0.000 0.841 269 A HN 0.371 nan 8.150 nan 0.000 0.446 270 N N 0.676 119.406 118.700 0.051 0.000 2.182 270 N HA -0.258 4.482 4.740 0.000 0.000 0.192 270 N C 1.892 177.406 175.510 0.008 0.000 1.007 270 N CA 1.500 54.565 53.050 0.025 0.000 0.873 270 N CB -0.393 38.088 38.487 -0.010 0.000 0.998 270 N HN 0.550 nan 8.380 nan 0.000 0.436 271 A N 1.408 124.200 122.820 -0.047 0.000 1.858 271 A HA -0.105 4.215 4.320 0.000 0.000 0.216 271 A C 2.057 179.530 177.584 -0.185 0.000 1.190 271 A CA 1.112 53.052 52.037 -0.161 0.000 0.617 271 A CB -1.022 17.799 19.000 -0.299 0.000 0.827 271 A HN 0.186 nan 8.150 nan 0.000 0.443 272 F N 0.881 120.761 119.950 -0.118 0.000 2.075 272 F HA -0.204 4.323 4.527 0.000 0.000 0.297 272 F C 2.923 178.729 175.800 0.011 0.000 1.113 272 F CA 1.681 59.562 58.000 -0.198 0.000 1.218 272 F CB -0.359 38.514 39.000 -0.211 0.000 0.984 272 F HN 0.160 nan 8.300 nan 0.000 0.472 273 S N -0.052 115.799 115.700 0.252 0.000 2.380 273 S HA -0.211 4.259 4.470 0.000 0.000 0.229 273 S C 2.122 176.849 174.600 0.212 0.000 1.043 273 S CA 1.505 59.828 58.200 0.204 0.000 1.038 273 S CB -0.719 62.573 63.200 0.154 0.000 0.872 273 S HN 0.156 nan 8.310 nan 0.000 0.456 274 V N 1.434 121.441 119.914 0.154 0.000 2.453 274 V HA -0.051 4.070 4.120 0.000 0.000 0.247 274 V C 2.129 178.307 176.094 0.140 0.000 1.048 274 V CA 1.301 63.689 62.300 0.146 0.000 1.049 274 V CB -0.585 31.272 31.823 0.057 0.000 0.672 274 V HN 0.403 nan 8.190 nan 0.000 0.457 275 L N 0.074 121.356 121.223 0.098 0.000 2.275 275 L HA -0.146 4.194 4.340 0.000 0.000 0.215 275 L C 2.285 179.310 176.870 0.258 0.000 1.119 275 L CA 1.887 56.795 54.840 0.113 0.000 0.790 275 L CB -0.745 41.304 42.059 -0.016 0.000 0.919 275 L HN 0.397 nan 8.230 nan 0.000 0.443 276 Q N -1.192 118.790 119.800 0.302 0.000 1.967 276 Q HA -0.245 4.095 4.340 0.000 0.000 0.202 276 Q C 2.177 178.210 176.000 0.054 0.000 0.985 276 Q CA 1.898 57.827 55.803 0.210 0.000 0.839 276 Q CB -0.274 28.508 28.738 0.073 0.000 0.906 276 Q HN 0.621 nan 8.270 nan 0.000 0.423 277 H N -0.561 118.584 119.070 0.126 0.000 2.422 277 H HA -0.111 4.445 4.556 0.000 0.000 0.298 277 H C 2.250 177.625 175.328 0.077 0.000 1.098 277 H CA 1.515 57.614 56.048 0.086 0.000 1.315 277 H CB -0.065 29.735 29.762 0.064 0.000 1.382 277 H HN 0.170 nan 8.280 nan 0.000 0.523 278 V N 1.093 121.118 119.914 0.186 0.000 2.295 278 V HA -0.230 3.890 4.120 0.000 0.000 0.246 278 V C 2.745 178.903 176.094 0.108 0.000 1.049 278 V CA 1.404 63.778 62.300 0.123 0.000 1.024 278 V CB -0.531 31.348 31.823 0.094 0.000 0.648 278 V HN 0.240 nan 8.190 nan 0.000 0.447 279 L N -0.277 121.017 121.223 0.119 0.000 2.217 279 L HA 0.287 4.627 4.340 0.000 0.000 0.211 279 L C 1.048 177.978 176.870 0.101 0.000 1.107 279 L CA 1.017 55.918 54.840 0.101 0.000 0.783 279 L CB -0.354 41.774 42.059 0.115 0.000 0.919 279 L HN 0.566 nan 8.230 nan 0.000 0.442 280 G N -0.264 108.597 108.800 0.102 0.000 3.363 280 G HA2 0.199 4.160 3.960 0.000 0.000 0.685 280 G HA3 0.199 4.160 3.960 0.000 0.000 0.685 280 G C -0.663 174.274 174.900 0.061 0.000 1.199 280 G CA -0.534 44.629 45.100 0.105 0.000 0.946 280 G HN 0.270 nan 8.290 nan 0.000 0.558 281 A N 1.549 124.385 122.820 0.026 0.000 3.030 281 A HA 1.031 5.351 4.320 0.000 0.000 0.335 281 A C 1.005 178.602 177.584 0.022 0.000 1.089 281 A CA 0.857 52.874 52.037 -0.033 0.000 0.807 281 A CB 0.366 19.232 19.000 -0.224 0.000 1.099 281 A HN 2.906 nan 8.150 nan 0.000 0.474 282 G N 2.240 111.074 108.800 0.057 0.000 2.895 282 G HA2 0.039 3.999 3.960 0.000 0.000 0.686 282 G HA3 0.039 3.999 3.960 0.000 0.000 0.686 282 G C -2.385 172.548 174.900 0.054 0.000 1.108 282 G CA -0.478 44.654 45.100 0.053 0.000 0.761 282 G HN 0.706 nan 8.290 nan 0.000 0.611 283 P HA 0.392 nan 4.420 nan 0.000 0.275 283 P C 0.870 178.168 177.300 -0.003 0.000 1.228 283 P CA -0.468 62.628 63.100 -0.007 0.000 0.786 283 P CB 0.978 32.664 31.700 -0.023 0.000 0.927 284 L N 0.927 122.139 121.223 -0.017 0.000 2.672 284 L HA 0.349 4.689 4.340 0.000 0.000 0.236 284 L C 0.855 177.713 176.870 -0.021 0.000 1.092 284 L CA 0.164 54.999 54.840 -0.009 0.000 0.887 284 L CB 0.150 42.206 42.059 -0.004 0.000 1.168 284 L HN 0.278 nan 8.230 nan 0.000 0.502 285 I N 0.991 121.539 120.570 -0.036 0.000 2.389 285 I HA 0.181 4.351 4.170 0.000 0.000 0.288 285 I C 0.211 176.305 176.117 -0.039 0.000 0.999 285 I CA -0.580 60.698 61.300 -0.037 0.000 1.129 285 I CB 2.019 39.990 38.000 -0.047 0.000 1.288 285 I HN -0.021 nan 8.210 nan 0.000 0.444 286 K N 6.721 127.105 120.400 -0.027 0.000 2.491 286 K HA 0.018 4.338 4.320 0.000 0.000 0.279 286 K C 0.596 177.179 176.600 -0.029 0.000 1.026 286 K CA 0.488 56.761 56.287 -0.024 0.000 1.070 286 K CB 0.241 32.731 32.500 -0.016 0.000 0.887 286 K HN 0.596 nan 8.250 nan 0.000 0.481 287 R N 0.718 121.201 120.500 -0.029 0.000 4.023 287 R HA -0.197 4.143 4.340 0.000 0.000 0.368 287 R C 0.479 176.752 176.300 -0.045 0.000 1.187 287 R CA 0.956 57.038 56.100 -0.030 0.000 1.089 287 R CB -1.944 28.343 30.300 -0.021 0.000 1.574 287 R HN 0.852 nan 8.270 nan 0.000 0.564 288 G N 0.060 108.823 108.800 -0.061 0.000 2.476 288 G HA2 0.382 4.342 3.960 0.000 0.000 0.286 288 G HA3 0.382 4.342 3.960 0.000 0.000 0.286 288 G C -0.224 174.587 174.900 -0.149 0.000 1.177 288 G CA 0.043 45.093 45.100 -0.084 0.000 0.870 288 G HN 0.082 nan 8.290 nan 0.000 0.528 289 S N -0.771 114.828 115.700 -0.169 0.000 2.617 289 S HA 0.471 4.941 4.470 0.000 0.000 0.269 289 S C 0.389 174.765 174.600 -0.374 0.000 1.292 289 S CA -0.450 57.569 58.200 -0.302 0.000 1.010 289 S CB 0.774 63.872 63.200 -0.171 0.000 0.944 289 S HN 0.449 nan 8.310 nan 0.000 0.536 290 S N 2.733 118.044 115.700 -0.649 0.000 2.532 290 S HA 0.279 4.749 4.470 0.000 0.000 0.318 290 S C 0.960 175.421 174.600 -0.232 0.000 1.083 290 S CA -0.830 57.120 58.200 -0.417 0.000 1.131 290 S CB 1.092 64.013 63.200 -0.465 0.000 0.973 290 S HN 0.584 nan 8.310 nan 0.000 0.468 291 V N 2.663 122.505 119.914 -0.120 0.000 2.535 291 V HA -0.073 4.047 4.120 0.000 0.000 0.246 291 V C 2.244 178.330 176.094 -0.012 0.000 1.045 291 V CA 1.334 63.606 62.300 -0.047 0.000 1.058 291 V CB -1.015 30.787 31.823 -0.035 0.000 0.689 291 V HN 0.699 nan 8.190 nan 0.000 0.461 292 T N -0.099 114.446 114.554 -0.015 0.000 3.077 292 T HA -0.078 4.272 4.350 0.000 0.000 0.269 292 T C 1.076 175.800 174.700 0.040 0.000 1.146 292 T CA 1.164 63.271 62.100 0.013 0.000 1.091 292 T CB -0.183 68.692 68.868 0.013 0.000 0.892 292 T HN 0.381 nan 8.240 nan 0.000 0.533 293 S N 0.931 116.656 115.700 0.041 0.000 2.404 293 S HA 0.237 4.707 4.470 0.000 0.000 0.309 293 S C 1.262 175.929 174.600 0.113 0.000 1.076 293 S CA -0.804 57.453 58.200 0.095 0.000 1.095 293 S CB 0.362 63.644 63.200 0.136 0.000 0.972 293 S HN 0.230 nan 8.310 nan 0.000 0.484 294 K N 3.223 123.676 120.400 0.089 0.000 2.026 294 K HA -0.094 4.226 4.320 0.000 0.000 0.208 294 K C 1.754 178.399 176.600 0.074 0.000 1.048 294 K CA 0.925 57.254 56.287 0.070 0.000 0.929 294 K CB -0.306 32.223 32.500 0.049 0.000 0.713 294 K HN 0.531 nan 8.250 nan 0.000 0.439 295 L N 0.667 121.935 121.223 0.076 0.000 2.017 295 L HA -0.205 4.135 4.340 0.000 0.000 0.208 295 L C 2.269 179.197 176.870 0.096 0.000 1.073 295 L CA 1.683 56.545 54.840 0.037 0.000 0.745 295 L CB -0.813 41.261 42.059 0.026 0.000 0.894 295 L HN 0.120 nan 8.230 nan 0.000 0.432 296 Y N 0.105 120.446 120.300 0.068 0.000 2.070 296 Y HA -0.301 4.249 4.550 0.000 0.000 0.280 296 Y C 2.697 178.684 175.900 0.145 0.000 1.148 296 Y CA 2.136 60.327 58.100 0.151 0.000 1.125 296 Y CB -0.450 38.074 38.460 0.107 0.000 0.975 296 Y HN 0.297 nan 8.280 nan 0.000 0.492 297 Q N -0.185 119.845 119.800 0.382 0.000 2.152 297 Q HA -0.167 4.173 4.340 0.000 0.000 0.206 297 Q C 2.487 178.559 176.000 0.120 0.000 0.985 297 Q CA 1.455 57.398 55.803 0.233 0.000 0.863 297 Q CB -1.192 27.621 28.738 0.125 0.000 0.904 297 Q HN 0.666 nan 8.270 nan 0.000 0.422 298 G N 0.155 108.991 108.800 0.061 0.000 2.453 298 G HA2 -0.189 3.771 3.960 0.000 0.000 0.215 298 G HA3 -0.189 3.771 3.960 0.000 0.000 0.215 298 G C 1.619 176.465 174.900 -0.090 0.000 1.201 298 G CA 1.132 46.219 45.100 -0.021 0.000 0.784 298 G HN 0.295 nan 8.290 nan 0.000 0.545 299 V N 1.847 121.668 119.914 -0.154 0.000 2.392 299 V HA -0.157 3.964 4.120 0.000 0.000 0.249 299 V C 3.348 179.163 176.094 -0.465 0.000 1.059 299 V CA 1.949 64.019 62.300 -0.382 0.000 1.051 299 V CB -1.075 30.407 31.823 -0.568 0.000 0.658 299 V HN 0.497 nan 8.190 nan 0.000 0.455 300 A N 0.369 123.089 122.820 -0.165 0.000 1.892 300 A HA -0.297 4.023 4.320 0.000 0.000 0.218 300 A C 2.258 179.820 177.584 -0.037 0.000 1.188 300 A CA 2.306 54.375 52.037 0.054 0.000 0.631 300 A CB -0.514 18.691 19.000 0.341 0.000 0.822 300 A HN 0.592 nan 8.150 nan 0.000 0.447 301 K N -0.453 119.926 120.400 -0.035 0.000 2.362 301 K HA 0.071 4.391 4.320 0.000 0.000 0.200 301 K C 2.069 178.616 176.600 -0.088 0.000 1.046 301 K CA 0.779 57.041 56.287 -0.041 0.000 0.952 301 K CB -0.207 32.279 32.500 -0.024 0.000 0.753 301 K HN 0.489 nan 8.250 nan 0.000 0.466 302 A N 0.997 123.725 122.820 -0.154 0.000 1.862 302 A HA -0.021 4.299 4.320 0.000 0.000 0.211 302 A C 1.582 179.048 177.584 -0.198 0.000 1.220 302 A CA 1.026 52.961 52.037 -0.169 0.000 0.616 302 A CB -0.220 18.660 19.000 -0.201 0.000 0.878 302 A HN 0.238 nan 8.150 nan 0.000 0.453 303 T N -2.269 112.104 114.554 -0.301 0.000 2.862 303 T HA 0.452 4.802 4.350 0.000 0.000 0.276 303 T C 0.868 175.432 174.700 -0.227 0.000 0.974 303 T CA 0.497 62.404 62.100 -0.322 0.000 0.966 303 T CB 1.257 69.874 68.868 -0.419 0.000 1.072 303 T HN 0.208 nan 8.240 nan 0.000 0.538 304 T N 0.941 115.350 114.554 -0.242 0.000 2.964 304 T HA 0.226 4.576 4.350 0.000 0.000 0.250 304 T C 0.446 175.122 174.700 -0.040 0.000 0.982 304 T CA -0.234 61.800 62.100 -0.111 0.000 0.959 304 T CB 0.316 69.115 68.868 -0.113 0.000 1.141 304 T HN 0.442 nan 8.240 nan 0.000 0.494 305 Q N 1.568 121.312 119.800 -0.094 0.000 2.249 305 Q HA 0.385 4.725 4.340 0.000 0.000 0.226 305 Q C -2.574 173.533 176.000 0.178 0.000 0.983 305 Q CA -2.314 53.514 55.803 0.041 0.000 0.930 305 Q CB -0.306 28.478 28.738 0.078 0.000 1.193 305 Q HN 0.116 nan 8.270 nan 0.000 0.508 306 P HA 0.074 nan 4.420 nan 0.000 0.267 306 P C -0.901 176.523 177.300 0.206 0.000 1.200 306 P CA 0.375 63.547 63.100 0.120 0.000 0.772 306 P CB 0.284 32.015 31.700 0.051 0.000 0.855 307 F N -0.845 119.082 119.950 -0.038 0.000 3.194 307 F HA 0.723 5.250 4.527 0.000 0.000 0.327 307 F C -2.117 173.601 175.800 -0.137 0.000 1.141 307 F CA -0.986 56.967 58.000 -0.078 0.000 0.862 307 F CB 1.064 39.999 39.000 -0.108 0.000 1.447 307 F HN 0.193 nan 8.300 nan 0.000 0.479 308 D N 0.382 120.684 120.400 -0.164 0.000 2.717 308 D HA 0.712 5.352 4.640 0.000 0.000 0.223 308 D C -1.824 174.492 176.300 0.026 0.000 1.240 308 D CA 0.050 53.867 54.000 -0.305 0.000 0.801 308 D CB 2.381 43.071 40.800 -0.185 0.000 1.556 308 D HN 1.184 nan 8.370 nan 0.000 0.462 309 A N 1.328 124.123 122.820 -0.043 0.000 2.517 309 A HA 0.757 5.077 4.320 0.000 0.000 0.297 309 A C -1.143 176.499 177.584 0.095 0.000 1.050 309 A CA -0.493 51.591 52.037 0.079 0.000 0.694 309 A CB 1.649 20.683 19.000 0.057 0.000 1.277 309 A HN 0.359 nan 8.150 nan 0.000 0.400 310 S N -0.284 115.506 115.700 0.149 0.000 2.651 310 S HA 0.811 5.281 4.470 0.000 0.000 0.279 310 S C -0.287 174.394 174.600 0.135 0.000 1.148 310 S CA -0.048 58.227 58.200 0.126 0.000 0.837 310 S CB 1.871 65.121 63.200 0.083 0.000 1.138 310 S HN 1.840 nan 8.310 nan 0.000 0.478 311 A N 1.350 124.203 122.820 0.056 0.000 2.309 311 A HA 0.655 4.975 4.320 0.000 0.000 0.290 311 A C -0.848 176.694 177.584 -0.071 0.000 1.206 311 A CA -0.185 51.826 52.037 -0.042 0.000 0.850 311 A CB -0.407 18.561 19.000 -0.053 0.000 1.118 311 A HN 0.625 nan 8.150 nan 0.000 0.523 312 F N 3.217 122.990 119.950 -0.295 0.000 2.408 312 F HA 0.589 5.116 4.527 0.000 0.000 0.344 312 F C -0.053 175.518 175.800 -0.382 0.000 1.112 312 F CA -0.588 57.270 58.000 -0.236 0.000 1.096 312 F CB 1.242 40.167 39.000 -0.125 0.000 1.129 312 F HN 0.610 nan 8.300 nan 0.000 0.486 313 N N 4.832 122.990 118.700 -0.904 0.000 2.572 313 N HA 0.480 5.220 4.740 0.000 0.000 0.287 313 N C -2.349 172.793 175.510 -0.614 0.000 1.136 313 N CA -0.456 52.248 53.050 -0.577 0.000 0.900 313 N CB 1.572 39.984 38.487 -0.126 0.000 1.484 313 N HN 0.326 nan 8.380 nan 0.000 0.526 314 V N 2.687 122.261 119.914 -0.567 0.000 2.540 314 V HA 0.606 4.726 4.120 0.000 0.000 0.302 314 V C -0.720 175.130 176.094 -0.407 0.000 1.035 314 V CA -0.946 61.049 62.300 -0.508 0.000 0.873 314 V CB 1.819 33.317 31.823 -0.542 0.000 0.992 314 V HN 0.643 nan 8.190 nan 0.000 0.428 315 N N 3.372 121.840 118.700 -0.387 0.000 2.443 315 N HA 0.544 5.284 4.740 0.000 0.000 0.269 315 N C -1.184 174.183 175.510 -0.239 0.000 0.985 315 N CA -0.290 52.627 53.050 -0.222 0.000 0.921 315 N CB 1.798 40.239 38.487 -0.077 0.000 1.195 315 N HN 0.649 nan 8.380 nan 0.000 0.492 316 Y N -0.227 120.119 120.300 0.078 0.000 2.631 316 Y HA 0.149 4.699 4.550 0.000 0.000 0.328 316 Y C 2.063 178.012 175.900 0.082 0.000 1.118 316 Y CA -0.859 57.291 58.100 0.084 0.000 1.206 316 Y CB 1.154 39.669 38.460 0.091 0.000 1.337 316 Y HN 0.501 nan 8.280 nan 0.000 0.515 317 S N 0.102 115.974 115.700 0.287 0.000 2.359 317 S HA -0.244 4.226 4.470 0.000 0.000 0.222 317 S C 0.767 175.458 174.600 0.151 0.000 1.038 317 S CA 2.018 60.324 58.200 0.177 0.000 1.051 317 S CB -0.463 62.823 63.200 0.143 0.000 0.944 317 S HN 0.824 nan 8.310 nan 0.000 0.433 318 D N 0.110 120.604 120.400 0.155 0.000 2.670 318 D HA 0.562 5.202 4.640 0.000 0.000 0.255 318 D C 0.082 176.494 176.300 0.185 0.000 1.286 318 D CA -0.116 53.967 54.000 0.138 0.000 0.830 318 D CB 0.259 41.119 40.800 0.100 0.000 1.065 318 D HN 0.355 nan 8.370 nan 0.000 0.486 319 S N -1.956 113.887 115.700 0.238 0.000 2.653 319 S HA 0.634 5.104 4.470 0.000 0.000 0.264 319 S C -1.421 173.363 174.600 0.308 0.000 1.070 319 S CA -0.257 58.113 58.200 0.284 0.000 0.885 319 S CB 0.781 64.226 63.200 0.409 0.000 1.157 319 S HN 0.746 nan 8.310 nan 0.000 0.479 320 G N 0.137 109.111 108.800 0.290 0.000 2.523 320 G HA2 0.576 4.537 3.960 0.000 0.000 0.291 320 G HA3 0.576 4.537 3.960 0.000 0.000 0.291 320 G C -2.417 172.579 174.900 0.159 0.000 1.450 320 G CA -0.591 44.603 45.100 0.156 0.000 0.790 320 G HN 0.805 nan 8.290 nan 0.000 0.496 321 L N -0.152 121.116 121.223 0.075 0.000 2.388 321 L HA 0.794 5.134 4.340 0.000 0.000 0.264 321 L C -1.384 175.539 176.870 0.089 0.000 0.998 321 L CA -0.848 54.083 54.840 0.151 0.000 0.817 321 L CB 2.571 44.806 42.059 0.293 0.000 1.338 321 L HN 0.578 nan 8.230 nan 0.000 0.414 322 F N 0.920 120.870 119.950 0.001 0.000 2.581 322 F HA 0.826 5.353 4.527 0.000 0.000 0.311 322 F C -0.020 175.950 175.800 0.283 0.000 1.113 322 F CA 0.108 58.107 58.000 -0.001 0.000 0.935 322 F CB 2.181 40.966 39.000 -0.358 0.000 1.232 322 F HN 0.539 nan 8.300 nan 0.000 0.445 323 G N 3.230 111.727 108.800 -0.505 0.000 2.399 323 G HA2 0.364 4.324 3.960 0.000 0.000 0.256 323 G HA3 0.364 4.324 3.960 0.000 0.000 0.256 323 G C -1.993 172.735 174.900 -0.287 0.000 1.236 323 G CA -0.174 44.807 45.100 -0.198 0.000 0.914 323 G HN 0.967 nan 8.290 nan 0.000 0.482 324 F N -1.237 118.654 119.950 -0.097 0.000 2.611 324 F HA 0.889 5.416 4.527 0.000 0.000 0.324 324 F C -1.088 174.727 175.800 0.026 0.000 1.061 324 F CA -1.940 56.030 58.000 -0.050 0.000 0.954 324 F CB 1.885 40.835 39.000 -0.084 0.000 1.301 324 F HN 0.621 nan 8.300 nan 0.000 0.482 325 Y N 0.942 121.334 120.300 0.153 0.000 2.391 325 Y HA 0.601 5.151 4.550 0.000 0.000 0.341 325 Y C -0.879 175.084 175.900 0.105 0.000 0.965 325 Y CA -0.613 57.506 58.100 0.031 0.000 1.067 325 Y CB 1.984 40.426 38.460 -0.030 0.000 1.199 325 Y HN 0.970 nan 8.280 nan 0.000 0.450 326 T N 5.230 119.909 114.554 0.208 0.000 2.937 326 T HA 0.588 4.938 4.350 0.000 0.000 0.297 326 T C -1.001 173.734 174.700 0.059 0.000 0.991 326 T CA -0.648 61.563 62.100 0.185 0.000 0.990 326 T CB 0.658 69.612 68.868 0.143 0.000 0.991 326 T HN 0.511 nan 8.240 nan 0.000 0.440 327 I N 3.715 124.306 120.570 0.036 0.000 2.336 327 I HA 0.649 4.819 4.170 0.000 0.000 0.292 327 I C 0.318 176.460 176.117 0.041 0.000 0.991 327 I CA -0.524 60.708 61.300 -0.114 0.000 1.227 327 I CB 1.560 39.402 38.000 -0.263 0.000 1.366 327 I HN 0.989 nan 8.210 nan 0.000 0.466 328 S N 3.990 119.730 115.700 0.067 0.000 2.567 328 S HA 0.352 4.822 4.470 0.000 0.000 0.270 328 S C -1.104 173.569 174.600 0.121 0.000 1.152 328 S CA -1.176 57.101 58.200 0.129 0.000 0.835 328 S CB 1.421 64.693 63.200 0.119 0.000 1.115 328 S HN 0.591 nan 8.310 nan 0.000 0.459 329 Q N 0.957 120.847 119.800 0.150 0.000 2.349 329 Q HA 0.340 4.680 4.340 0.000 0.000 0.287 329 Q C 1.703 177.725 176.000 0.035 0.000 1.044 329 Q CA 0.277 56.143 55.803 0.106 0.000 0.918 329 Q CB 0.630 29.460 28.738 0.153 0.000 1.242 329 Q HN 0.913 nan 8.270 nan 0.000 0.405 330 A N 3.223 126.045 122.820 0.004 0.000 1.881 330 A HA -0.319 4.001 4.320 0.000 0.000 0.219 330 A C 2.049 179.578 177.584 -0.092 0.000 1.215 330 A CA 2.372 54.393 52.037 -0.026 0.000 0.648 330 A CB -1.161 17.827 19.000 -0.020 0.000 0.832 330 A HN 0.905 nan 8.150 nan 0.000 0.455 331 A N -2.268 120.427 122.820 -0.207 0.000 2.178 331 A HA -0.114 4.206 4.320 0.000 0.000 0.218 331 A C 1.581 178.941 177.584 -0.374 0.000 1.157 331 A CA 1.532 53.381 52.037 -0.314 0.000 0.689 331 A CB -0.653 18.102 19.000 -0.408 0.000 0.787 331 A HN 0.708 nan 8.150 nan 0.000 0.465 332 H N -1.936 117.133 119.070 -0.002 0.000 2.784 332 H HA 0.414 4.971 4.556 0.000 0.000 0.273 332 H C 2.023 177.330 175.328 -0.035 0.000 1.112 332 H CA 0.374 56.408 56.048 -0.022 0.000 1.162 332 H CB -0.197 29.549 29.762 -0.025 0.000 1.586 332 H HN 0.483 nan 8.280 nan 0.000 0.548 333 A N 1.005 123.855 122.820 0.048 0.000 1.940 333 A HA -0.088 4.232 4.320 0.000 0.000 0.219 333 A C 2.629 180.219 177.584 0.010 0.000 1.176 333 A CA 1.592 53.642 52.037 0.022 0.000 0.631 333 A CB -0.960 18.042 19.000 0.003 0.000 0.814 333 A HN 0.426 nan 8.150 nan 0.000 0.446 334 G N 0.695 109.504 108.800 0.013 0.000 2.552 334 G HA2 -0.297 3.663 3.960 0.000 0.000 0.216 334 G HA3 -0.297 3.663 3.960 0.000 0.000 0.216 334 G C 1.373 176.272 174.900 -0.001 0.000 1.240 334 G CA 1.193 46.300 45.100 0.013 0.000 0.796 334 G HN 0.764 nan 8.290 nan 0.000 0.568 335 E N 0.167 120.368 120.200 0.001 0.000 2.130 335 E HA -0.138 4.212 4.350 0.000 0.000 0.196 335 E C 2.459 178.999 176.600 -0.099 0.000 0.998 335 E CA 1.443 57.820 56.400 -0.039 0.000 0.806 335 E CB -0.549 29.133 29.700 -0.031 0.000 0.738 335 E HN 0.304 nan 8.360 nan 0.000 0.459 336 V N 1.565 121.416 119.914 -0.106 0.000 2.358 336 V HA -0.213 3.907 4.120 0.000 0.000 0.246 336 V C 2.353 178.350 176.094 -0.162 0.000 1.047 336 V CA 1.546 63.733 62.300 -0.190 0.000 1.035 336 V CB -0.428 31.294 31.823 -0.169 0.000 0.658 336 V HN 0.288 nan 8.190 nan 0.000 0.452 337 I N -0.745 119.780 120.570 -0.075 0.000 2.286 337 I HA -0.129 4.041 4.170 0.000 0.000 0.245 337 I C 2.781 178.841 176.117 -0.095 0.000 1.104 337 I CA 0.962 62.240 61.300 -0.037 0.000 1.397 337 I CB -0.478 37.573 38.000 0.084 0.000 1.072 337 I HN 0.210 nan 8.210 nan 0.000 0.417 338 R N 1.368 121.834 120.500 -0.058 0.000 2.080 338 R HA -0.168 4.172 4.340 0.000 0.000 0.236 338 R C 2.412 178.643 176.300 -0.115 0.000 1.137 338 R CA 1.752 57.822 56.100 -0.049 0.000 0.943 338 R CB -1.129 29.152 30.300 -0.031 0.000 0.846 338 R HN 0.373 nan 8.270 nan 0.000 0.431 339 A N 1.590 124.320 122.820 -0.150 0.000 1.917 339 A HA -0.151 4.169 4.320 0.000 0.000 0.219 339 A C 2.472 179.904 177.584 -0.252 0.000 1.182 339 A CA 2.163 54.093 52.037 -0.179 0.000 0.633 339 A CB -0.687 18.189 19.000 -0.206 0.000 0.819 339 A HN 0.419 nan 8.150 nan 0.000 0.448 340 A N -1.322 121.263 122.820 -0.391 0.000 1.972 340 A HA -0.099 4.221 4.320 0.000 0.000 0.219 340 A C 2.210 179.380 177.584 -0.691 0.000 1.169 340 A CA 1.860 53.491 52.037 -0.677 0.000 0.635 340 A CB -0.425 17.872 19.000 -1.171 0.000 0.810 340 A HN 0.475 nan 8.150 nan 0.000 0.446 341 M N -0.120 119.224 119.600 -0.426 0.000 2.073 341 M HA -0.088 4.392 4.480 0.000 0.000 0.259 341 M C 1.737 178.007 176.300 -0.050 0.000 1.079 341 M CA 1.235 56.470 55.300 -0.109 0.000 1.131 341 M CB -1.444 31.196 32.600 0.067 0.000 1.316 341 M HN 0.406 nan 8.290 nan 0.000 0.415 342 N N 0.620 119.287 118.700 -0.055 0.000 2.184 342 N HA -0.206 4.534 4.740 0.000 0.000 0.190 342 N C 1.585 177.074 175.510 -0.036 0.000 1.011 342 N CA 1.156 54.188 53.050 -0.029 0.000 0.867 342 N CB -0.453 38.011 38.487 -0.039 0.000 0.993 342 N HN 0.416 nan 8.380 nan 0.000 0.433 343 Q N 0.070 119.821 119.800 -0.082 0.000 2.378 343 Q HA 0.114 4.454 4.340 0.000 0.000 0.205 343 Q C 2.073 178.047 176.000 -0.043 0.000 0.954 343 Q CA 0.282 56.045 55.803 -0.067 0.000 0.901 343 Q CB 0.132 28.811 28.738 -0.097 0.000 0.981 343 Q HN 0.466 nan 8.270 nan 0.000 0.483 344 L N -0.399 120.797 121.223 -0.045 0.000 2.298 344 L HA -0.041 4.299 4.340 0.000 0.000 0.209 344 L C 2.140 179.049 176.870 0.065 0.000 1.084 344 L CA 0.564 55.399 54.840 -0.009 0.000 0.816 344 L CB 0.033 42.046 42.059 -0.076 0.000 0.967 344 L HN 0.061 nan 8.230 nan 0.000 0.460 345 K N 0.221 120.669 120.400 0.079 0.000 2.025 345 K HA -0.070 4.250 4.320 0.000 0.000 0.207 345 K C 2.138 178.769 176.600 0.051 0.000 1.049 345 K CA 1.262 57.602 56.287 0.089 0.000 0.933 345 K CB -0.233 32.316 32.500 0.082 0.000 0.714 345 K HN 0.208 nan 8.250 nan 0.000 0.438 346 A N 1.428 124.265 122.820 0.029 0.000 2.024 346 A HA -0.143 4.177 4.320 0.000 0.000 0.220 346 A C 2.231 179.826 177.584 0.019 0.000 1.164 346 A CA 1.927 53.974 52.037 0.018 0.000 0.643 346 A CB -0.514 18.489 19.000 0.006 0.000 0.806 346 A HN 0.361 nan 8.150 nan 0.000 0.451 347 A N -0.966 121.869 122.820 0.025 0.000 2.030 347 A HA 0.473 4.794 4.320 0.000 0.000 0.215 347 A C 2.227 179.825 177.584 0.024 0.000 1.164 347 A CA 1.192 53.242 52.037 0.023 0.000 0.697 347 A CB -0.497 18.520 19.000 0.028 0.000 0.827 347 A HN 0.927 nan 8.150 nan 0.000 0.457 348 A N -0.546 122.298 122.820 0.040 0.000 2.123 348 A HA 0.034 4.354 4.320 0.000 0.000 0.214 348 A C 1.501 179.100 177.584 0.026 0.000 1.152 348 A CA 0.657 52.718 52.037 0.040 0.000 0.728 348 A CB -0.232 18.816 19.000 0.079 0.000 0.814 348 A HN 0.580 nan 8.150 nan 0.000 0.464 349 Q N -0.758 119.056 119.800 0.024 0.000 2.237 349 Q HA 0.363 4.703 4.340 0.000 0.000 0.252 349 Q C 0.715 176.720 176.000 0.008 0.000 0.877 349 Q CA 0.105 55.918 55.803 0.016 0.000 1.011 349 Q CB 0.103 28.852 28.738 0.019 0.000 1.118 349 Q HN 0.698 nan 8.270 nan 0.000 0.458 350 G N 0.506 109.309 108.800 0.004 0.000 2.153 350 G HA2 -0.281 3.679 3.960 0.000 0.000 0.252 350 G HA3 -0.281 3.679 3.960 0.000 0.000 0.252 350 G C 0.498 175.399 174.900 0.002 0.000 0.994 350 G CA -0.055 45.044 45.100 -0.001 0.000 0.698 350 G HN 0.561 nan 8.290 nan 0.000 0.521 351 G N -0.520 108.283 108.800 0.006 0.000 3.452 351 G HA2 0.470 4.430 3.960 0.000 0.000 0.258 351 G HA3 0.470 4.430 3.960 0.000 0.000 0.258 351 G C 0.066 174.971 174.900 0.008 0.000 1.305 351 G CA 0.486 45.590 45.100 0.007 0.000 1.514 351 G HN 1.019 nan 8.290 nan 0.000 0.593 352 V N 0.768 120.684 119.914 0.004 0.000 2.380 352 V HA 0.253 4.373 4.120 0.000 0.000 0.286 352 V C 0.460 176.554 176.094 0.001 0.000 1.015 352 V CA -0.742 61.560 62.300 0.004 0.000 0.834 352 V CB 1.214 33.036 31.823 -0.001 0.000 1.009 352 V HN 0.218 nan 8.190 nan 0.000 0.428 353 T N 2.825 117.381 114.554 0.004 0.000 2.855 353 T HA 0.032 4.383 4.350 0.000 0.000 0.314 353 T C 1.218 175.918 174.700 -0.001 0.000 1.077 353 T CA 0.172 62.273 62.100 0.001 0.000 1.095 353 T CB 0.976 69.846 68.868 0.003 0.000 0.987 353 T HN 0.869 nan 8.240 nan 0.000 0.546 354 E N 0.629 120.827 120.200 -0.003 0.000 2.347 354 E HA -0.073 4.277 4.350 0.000 0.000 0.196 354 E C 1.910 178.507 176.600 -0.004 0.000 1.008 354 E CA 0.973 57.369 56.400 -0.006 0.000 0.852 354 E CB 0.054 29.750 29.700 -0.008 0.000 0.783 354 E HN 0.745 nan 8.360 nan 0.000 0.505 355 E N -0.042 120.157 120.200 -0.002 0.000 2.086 355 E HA -0.149 4.201 4.350 0.000 0.000 0.190 355 E C 0.978 177.580 176.600 0.003 0.000 0.975 355 E CA 1.026 57.426 56.400 -0.001 0.000 0.813 355 E CB 0.003 29.703 29.700 -0.000 0.000 0.768 355 E HN 0.212 nan 8.360 nan 0.000 0.457 356 D N 0.729 121.133 120.400 0.008 0.000 2.133 356 D HA -0.169 4.471 4.640 0.000 0.000 0.195 356 D C 2.073 178.383 176.300 0.018 0.000 0.997 356 D CA 1.194 55.204 54.000 0.016 0.000 0.840 356 D CB -0.261 40.552 40.800 0.021 0.000 0.947 356 D HN 0.135 nan 8.370 nan 0.000 0.452 357 V N 0.982 120.902 119.914 0.010 0.000 2.594 357 V HA -0.194 3.926 4.120 0.000 0.000 0.253 357 V C 2.404 178.498 176.094 0.001 0.000 1.069 357 V CA 1.771 64.075 62.300 0.006 0.000 1.082 357 V CB -0.692 31.128 31.823 -0.005 0.000 0.680 357 V HN 0.235 nan 8.190 nan 0.000 0.469 358 T N -0.427 114.125 114.554 -0.003 0.000 2.809 358 T HA -0.116 4.234 4.350 0.000 0.000 0.260 358 T C 1.926 176.619 174.700 -0.011 0.000 1.039 358 T CA 1.134 63.228 62.100 -0.009 0.000 1.141 358 T CB -0.135 68.728 68.868 -0.009 0.000 0.869 358 T HN 0.460 nan 8.240 nan 0.000 0.437 359 K N 1.532 121.929 120.400 -0.006 0.000 2.001 359 K HA -0.075 4.245 4.320 0.000 0.000 0.214 359 K C 2.730 179.317 176.600 -0.022 0.000 1.050 359 K CA 1.369 57.650 56.287 -0.010 0.000 0.934 359 K CB -0.507 31.994 32.500 0.002 0.000 0.718 359 K HN 0.276 nan 8.250 nan 0.000 0.443 360 A N 2.246 125.067 122.820 0.002 0.000 1.869 360 A HA -0.287 4.033 4.320 0.000 0.000 0.218 360 A C 1.992 179.534 177.584 -0.070 0.000 1.203 360 A CA 2.221 54.262 52.037 0.006 0.000 0.638 360 A CB -0.654 18.397 19.000 0.086 0.000 0.831 360 A HN 0.287 nan 8.150 nan 0.000 0.450 361 K N -0.409 119.971 120.400 -0.033 0.000 2.173 361 K HA -0.207 4.113 4.320 0.000 0.000 0.207 361 K C 1.700 178.258 176.600 -0.070 0.000 1.046 361 K CA 1.599 57.860 56.287 -0.044 0.000 0.929 361 K CB -0.307 32.176 32.500 -0.027 0.000 0.720 361 K HN 0.560 nan 8.250 nan 0.000 0.453 362 N N 0.861 119.519 118.700 -0.071 0.000 2.173 362 N HA -0.112 4.628 4.740 0.000 0.000 0.184 362 N C 1.784 177.230 175.510 -0.108 0.000 1.025 362 N CA 1.043 54.053 53.050 -0.066 0.000 0.852 362 N CB -0.212 38.248 38.487 -0.045 0.000 0.998 362 N HN 0.316 nan 8.380 nan 0.000 0.427 363 Q N 0.444 120.142 119.800 -0.170 0.000 2.135 363 Q HA -0.113 4.227 4.340 0.000 0.000 0.204 363 Q C 1.947 177.695 176.000 -0.419 0.000 0.981 363 Q CA 0.925 56.569 55.803 -0.265 0.000 0.856 363 Q CB -0.151 28.405 28.738 -0.303 0.000 0.902 363 Q HN 0.170 nan 8.270 nan 0.000 0.425 364 L N 1.207 122.124 121.223 -0.511 0.000 2.056 364 L HA -0.143 4.197 4.340 0.000 0.000 0.207 364 L C 1.804 178.649 176.870 -0.042 0.000 1.078 364 L CA 1.832 56.482 54.840 -0.317 0.000 0.749 364 L CB -0.269 41.718 42.059 -0.121 0.000 0.901 364 L HN -0.000 nan 8.230 nan 0.000 0.433 365 K N -0.707 119.670 120.400 -0.037 0.000 2.057 365 K HA -0.057 4.263 4.320 0.000 0.000 0.206 365 K C 2.079 178.739 176.600 0.100 0.000 1.050 365 K CA 1.251 57.564 56.287 0.044 0.000 0.935 365 K CB -0.359 32.145 32.500 0.007 0.000 0.715 365 K HN 0.424 nan 8.250 nan 0.000 0.439 366 A N 1.112 123.946 122.820 0.023 0.000 1.845 366 A HA -0.174 4.146 4.320 0.000 0.000 0.215 366 A C 2.309 179.913 177.584 0.033 0.000 1.195 366 A CA 2.145 54.194 52.037 0.021 0.000 0.616 366 A CB -1.208 17.784 19.000 -0.013 0.000 0.832 366 A HN 0.234 nan 8.150 nan 0.000 0.443 367 T N -1.352 113.216 114.554 0.022 0.000 2.653 367 T HA -0.252 4.098 4.350 0.000 0.000 0.268 367 T C 1.755 176.499 174.700 0.073 0.000 1.035 367 T CA 2.086 64.217 62.100 0.053 0.000 1.154 367 T CB -0.516 68.410 68.868 0.096 0.000 0.862 367 T HN 0.593 nan 8.240 nan 0.000 0.441 368 Y N 1.454 121.760 120.300 0.010 0.000 2.097 368 Y HA -0.114 4.436 4.550 0.000 0.000 0.282 368 Y C 2.105 178.011 175.900 0.010 0.000 1.152 368 Y CA 1.284 59.393 58.100 0.015 0.000 1.136 368 Y CB -0.624 37.842 38.460 0.010 0.000 0.975 368 Y HN 0.138 nan 8.280 nan 0.000 0.498 369 L N -0.345 120.854 121.223 -0.041 0.000 2.127 369 L HA -0.281 4.059 4.340 0.000 0.000 0.211 369 L C 2.496 179.285 176.870 -0.135 0.000 1.089 369 L CA 1.720 56.490 54.840 -0.117 0.000 0.757 369 L CB -0.413 41.679 42.059 0.055 0.000 0.899 369 L HN 0.416 nan 8.230 nan 0.000 0.434 370 M N -1.484 118.067 119.600 -0.082 0.000 2.236 370 M HA -0.090 4.390 4.480 0.000 0.000 0.266 370 M C 1.527 177.773 176.300 -0.090 0.000 1.070 370 M CA 0.965 56.228 55.300 -0.063 0.000 1.137 370 M CB -0.122 32.460 32.600 -0.029 0.000 1.378 370 M HN 0.024 nan 8.290 nan 0.000 0.426 371 S N 0.643 116.272 115.700 -0.119 0.000 3.120 371 S HA 0.128 4.598 4.470 0.000 0.000 0.259 371 S C 0.796 175.290 174.600 -0.176 0.000 1.191 371 S CA 0.084 58.212 58.200 -0.121 0.000 1.257 371 S CB -0.424 62.719 63.200 -0.094 0.000 0.964 371 S HN 0.252 nan 8.310 nan 0.000 0.473 372 V N -0.704 119.113 119.914 -0.162 0.000 3.777 372 V HA 0.084 4.204 4.120 0.000 0.000 0.285 372 V C 1.216 177.259 176.094 -0.085 0.000 1.668 372 V CA -0.254 61.956 62.300 -0.149 0.000 1.178 372 V CB 0.102 31.785 31.823 -0.233 0.000 0.962 372 V HN 0.363 nan 8.190 nan 0.000 0.411 373 E N 0.821 120.980 120.200 -0.069 0.000 2.274 373 E HA -0.019 4.332 4.350 0.000 0.000 0.194 373 E C 0.508 177.091 176.600 -0.028 0.000 0.996 373 E CA 0.870 57.246 56.400 -0.040 0.000 0.840 373 E CB 0.057 29.738 29.700 -0.032 0.000 0.772 373 E HN 0.501 nan 8.360 nan 0.000 0.491 374 T N 1.158 115.691 114.554 -0.034 0.000 2.814 374 T HA 0.229 4.579 4.350 0.000 0.000 0.297 374 T C 1.164 175.851 174.700 -0.022 0.000 0.956 374 T CA 0.091 62.175 62.100 -0.026 0.000 1.123 374 T CB 1.533 70.381 68.868 -0.034 0.000 0.902 374 T HN 0.122 nan 8.240 nan 0.000 0.528 375 A N 3.036 125.850 122.820 -0.010 0.000 1.892 375 A HA -0.219 4.101 4.320 0.000 0.000 0.218 375 A C 2.276 179.857 177.584 -0.004 0.000 1.188 375 A CA 1.873 53.909 52.037 -0.001 0.000 0.631 375 A CB -0.730 18.275 19.000 0.009 0.000 0.822 375 A HN 0.895 nan 8.150 nan 0.000 0.447 376 Q N -0.772 119.017 119.800 -0.018 0.000 2.061 376 Q HA -0.149 4.191 4.340 0.000 0.000 0.204 376 Q C 2.132 178.101 176.000 -0.053 0.000 0.984 376 Q CA 1.893 57.666 55.803 -0.050 0.000 0.846 376 Q CB -0.574 28.111 28.738 -0.089 0.000 0.902 376 Q HN 0.588 nan 8.270 nan 0.000 0.421 377 G N 1.249 110.018 108.800 -0.052 0.000 2.422 377 G HA2 -0.263 3.697 3.960 0.000 0.000 0.218 377 G HA3 -0.263 3.697 3.960 0.000 0.000 0.218 377 G C 1.361 176.241 174.900 -0.032 0.000 1.146 377 G CA 0.899 45.968 45.100 -0.051 0.000 0.769 377 G HN 0.383 nan 8.290 nan 0.000 0.547 378 L N 0.055 121.263 121.223 -0.025 0.000 2.005 378 L HA 0.141 4.481 4.340 0.000 0.000 0.207 378 L C 2.561 179.443 176.870 0.020 0.000 1.072 378 L CA 1.559 56.391 54.840 -0.013 0.000 0.744 378 L CB -0.642 41.409 42.059 -0.013 0.000 0.895 378 L HN 0.176 nan 8.230 nan 0.000 0.433 379 L N 0.233 121.482 121.223 0.043 0.000 2.042 379 L HA -0.261 4.079 4.340 0.000 0.000 0.210 379 L C 2.284 179.263 176.870 0.182 0.000 1.076 379 L CA 2.238 57.139 54.840 0.102 0.000 0.749 379 L CB -0.939 41.207 42.059 0.145 0.000 0.893 379 L HN 0.581 nan 8.230 nan 0.000 0.432 380 N N -0.639 118.167 118.700 0.176 0.000 2.058 380 N HA -0.266 4.474 4.740 0.000 0.000 0.191 380 N C 1.865 177.454 175.510 0.132 0.000 1.037 380 N CA 1.580 54.777 53.050 0.246 0.000 0.848 380 N CB -0.207 38.335 38.487 0.092 0.000 1.021 380 N HN 0.435 nan 8.380 nan 0.000 0.422 381 E N 0.578 120.815 120.200 0.062 0.000 2.021 381 E HA -0.150 4.200 4.350 0.000 0.000 0.200 381 E C 1.991 178.609 176.600 0.031 0.000 1.015 381 E CA 1.654 58.086 56.400 0.053 0.000 0.824 381 E CB -0.618 29.107 29.700 0.042 0.000 0.762 381 E HN 0.517 nan 8.360 nan 0.000 0.454 382 I N 0.070 120.650 120.570 0.017 0.000 2.087 382 I HA -0.305 3.865 4.170 0.000 0.000 0.240 382 I C 2.417 178.433 176.117 -0.169 0.000 1.054 382 I CA 1.666 62.962 61.300 -0.008 0.000 1.311 382 I CB -0.847 37.128 38.000 -0.041 0.000 1.024 382 I HN 0.336 nan 8.210 nan 0.000 0.402 383 G N -0.433 108.100 108.800 -0.446 0.000 2.448 383 G HA2 -0.209 3.751 3.960 0.000 0.000 0.219 383 G HA3 -0.209 3.751 3.960 0.000 0.000 0.219 383 G C 1.730 176.231 174.900 -0.666 0.000 1.127 383 G CA 0.923 45.419 45.100 -1.007 0.000 0.766 383 G HN 0.373 nan 8.290 nan 0.000 0.552 384 S N 0.366 115.896 115.700 -0.283 0.000 2.382 384 S HA -0.078 4.392 4.470 0.000 0.000 0.228 384 S C 2.159 176.741 174.600 -0.030 0.000 1.027 384 S CA 1.366 59.547 58.200 -0.031 0.000 0.991 384 S CB -0.130 63.111 63.200 0.067 0.000 0.823 384 S HN 0.608 nan 8.310 nan 0.000 0.469 385 E N 1.407 121.581 120.200 -0.045 0.000 2.008 385 E HA 0.010 4.360 4.350 0.000 0.000 0.191 385 E C 2.308 178.891 176.600 -0.029 0.000 0.986 385 E CA 0.844 57.234 56.400 -0.017 0.000 0.807 385 E CB -0.316 29.384 29.700 -0.000 0.000 0.766 385 E HN 0.453 nan 8.360 nan 0.000 0.450 386 A N 0.796 123.580 122.820 -0.061 0.000 2.255 386 A HA -0.172 4.148 4.320 0.000 0.000 0.218 386 A C 1.934 179.488 177.584 -0.050 0.000 1.175 386 A CA 1.044 53.048 52.037 -0.057 0.000 0.682 386 A CB -0.318 18.628 19.000 -0.091 0.000 0.784 386 A HN 0.194 nan 8.150 nan 0.000 0.482 387 L N -2.180 119.016 121.223 -0.046 0.000 2.435 387 L HA 0.373 4.713 4.340 0.000 0.000 0.195 387 L C 1.216 178.106 176.870 0.034 0.000 1.072 387 L CA 0.897 55.740 54.840 0.004 0.000 0.833 387 L CB 0.128 42.209 42.059 0.037 0.000 1.081 387 L HN 0.228 nan 8.230 nan 0.000 0.485 388 L N -0.630 120.617 121.223 0.039 0.000 2.928 388 L HA 0.280 4.620 4.340 0.000 0.000 0.236 388 L C 0.788 177.680 176.870 0.037 0.000 1.290 388 L CA 0.477 55.349 54.840 0.053 0.000 1.099 388 L CB -0.085 42.016 42.059 0.071 0.000 1.437 388 L HN 0.389 nan 8.230 nan 0.000 0.493 389 S N -1.081 114.634 115.700 0.025 0.000 6.561 389 S HA 0.238 4.708 4.470 0.000 0.000 0.088 389 S C 0.890 175.500 174.600 0.016 0.000 1.257 389 S CA 0.714 58.926 58.200 0.019 0.000 1.327 389 S CB -0.055 63.152 63.200 0.012 0.000 1.856 389 S HN 0.327 nan 8.310 nan 0.000 0.562 390 G N 1.074 109.881 108.800 0.012 0.000 2.159 390 G HA2 -0.005 3.955 3.960 0.000 0.000 0.170 390 G HA3 -0.005 3.955 3.960 0.000 0.000 0.170 390 G C 0.173 175.084 174.900 0.019 0.000 1.007 390 G CA 0.751 45.859 45.100 0.014 0.000 0.672 390 G HN 1.690 nan 8.290 nan 0.000 0.507 391 T N -2.705 111.863 114.554 0.023 0.000 2.864 391 T HA 0.651 5.001 4.350 0.000 0.000 0.299 391 T C -1.014 173.726 174.700 0.067 0.000 1.166 391 T CA -0.482 61.641 62.100 0.039 0.000 1.007 391 T CB 2.420 71.301 68.868 0.020 0.000 1.219 391 T HN 0.584 nan 8.240 nan 0.000 0.506 392 H N 1.304 120.367 119.070 -0.011 0.000 2.725 392 H HA 0.323 4.879 4.556 0.000 0.000 0.283 392 H C -0.669 174.660 175.328 0.002 0.000 1.110 392 H CA -0.363 55.682 56.048 -0.005 0.000 1.289 392 H CB 0.398 30.156 29.762 -0.007 0.000 1.400 392 H HN 0.732 nan 8.280 nan 0.000 0.493 393 T N 4.221 118.553 114.554 -0.370 0.000 2.792 393 T HA 0.151 4.501 4.350 0.000 0.000 0.286 393 T C 0.734 175.155 174.700 -0.464 0.000 0.970 393 T CA 0.157 62.077 62.100 -0.301 0.000 1.187 393 T CB -0.048 68.695 68.868 -0.208 0.000 0.915 393 T HN 0.668 nan 8.240 nan 0.000 0.529 394 A N 7.321 130.023 122.820 -0.197 0.000 2.507 394 A HA 0.279 4.599 4.320 0.000 0.000 0.235 394 A C -0.235 177.316 177.584 -0.055 0.000 1.070 394 A CA -1.179 50.829 52.037 -0.048 0.000 0.768 394 A CB 0.028 19.051 19.000 0.039 0.000 1.011 394 A HN 0.565 nan 8.150 nan 0.000 0.502 395 P HA -0.204 nan 4.420 nan 0.000 0.216 395 P C 1.482 178.778 177.300 -0.007 0.000 1.150 395 P CA 2.075 65.213 63.100 0.063 0.000 0.837 395 P CB -0.135 31.666 31.700 0.167 0.000 0.786 396 S N -0.417 115.286 115.700 0.005 0.000 2.383 396 S HA -0.091 4.379 4.470 0.000 0.000 0.227 396 S C 2.106 176.681 174.600 -0.042 0.000 1.026 396 S CA 1.357 59.550 58.200 -0.012 0.000 0.981 396 S CB -1.768 61.434 63.200 0.003 0.000 0.818 396 S HN -0.001 nan 8.310 nan 0.000 0.472 397 V N 1.603 121.486 119.914 -0.052 0.000 2.307 397 V HA -0.088 4.032 4.120 0.000 0.000 0.245 397 V C 2.619 178.652 176.094 -0.102 0.000 1.045 397 V CA 1.528 63.787 62.300 -0.068 0.000 1.024 397 V CB -0.985 30.797 31.823 -0.069 0.000 0.651 397 V HN 0.508 nan 8.190 nan 0.000 0.449 398 V N 0.285 120.107 119.914 -0.153 0.000 2.594 398 V HA -0.199 3.921 4.120 0.000 0.000 0.253 398 V C 2.495 178.462 176.094 -0.212 0.000 1.069 398 V CA 2.126 64.289 62.300 -0.228 0.000 1.082 398 V CB -0.340 31.240 31.823 -0.406 0.000 0.680 398 V HN 0.495 nan 8.190 nan 0.000 0.469 399 A N -0.775 121.948 122.820 -0.162 0.000 1.872 399 A HA -0.245 4.075 4.320 0.000 0.000 0.214 399 A C 2.236 179.772 177.584 -0.081 0.000 1.187 399 A CA 1.796 53.766 52.037 -0.112 0.000 0.614 399 A CB -0.714 18.247 19.000 -0.065 0.000 0.826 399 A HN 0.671 nan 8.150 nan 0.000 0.442 400 Q N -0.461 119.299 119.800 -0.068 0.000 2.135 400 Q HA -0.228 4.112 4.340 0.000 0.000 0.204 400 Q C 1.601 177.568 176.000 -0.054 0.000 0.981 400 Q CA 1.702 57.474 55.803 -0.051 0.000 0.856 400 Q CB -0.051 28.661 28.738 -0.043 0.000 0.902 400 Q HN 0.445 nan 8.270 nan 0.000 0.425 401 K N 0.541 120.899 120.400 -0.069 0.000 2.103 401 K HA -0.072 4.248 4.320 0.000 0.000 0.204 401 K C 2.092 178.656 176.600 -0.061 0.000 1.052 401 K CA 0.478 56.727 56.287 -0.063 0.000 0.945 401 K CB -0.375 32.081 32.500 -0.074 0.000 0.722 401 K HN 0.336 nan 8.250 nan 0.000 0.443 402 I N 3.124 123.650 120.570 -0.074 0.000 2.110 402 I HA -0.263 3.907 4.170 0.000 0.000 0.236 402 I C 1.145 177.236 176.117 -0.043 0.000 1.068 402 I CA 2.049 63.313 61.300 -0.060 0.000 1.333 402 I CB -0.808 37.146 38.000 -0.077 0.000 1.054 402 I HN 0.151 nan 8.210 nan 0.000 0.402 403 D N 0.575 120.949 120.400 -0.043 0.000 2.263 403 D HA -0.151 4.489 4.640 0.000 0.000 0.208 403 D C 1.573 177.853 176.300 -0.032 0.000 0.971 403 D CA 1.013 54.992 54.000 -0.034 0.000 0.867 403 D CB -0.888 39.893 40.800 -0.031 0.000 0.929 403 D HN 0.400 nan 8.370 nan 0.000 0.492 404 S N 0.048 115.727 115.700 -0.035 0.000 3.305 404 S HA 0.256 4.727 4.470 0.000 0.000 0.248 404 S C 0.021 174.599 174.600 -0.036 0.000 1.288 404 S CA -0.755 57.426 58.200 -0.033 0.000 1.249 404 S CB -0.748 62.432 63.200 -0.033 0.000 1.116 404 S HN 0.075 nan 8.310 nan 0.000 0.465 405 V N 2.499 122.392 119.914 -0.036 0.000 2.380 405 V HA 0.378 4.498 4.120 0.000 0.000 0.286 405 V C 0.759 176.829 176.094 -0.041 0.000 1.015 405 V CA -0.589 61.686 62.300 -0.043 0.000 0.834 405 V CB 1.193 32.990 31.823 -0.043 0.000 1.009 405 V HN 0.757 nan 8.190 nan 0.000 0.428 406 T N 1.333 115.861 114.554 -0.044 0.000 2.795 406 T HA 0.030 4.380 4.350 0.000 0.000 0.314 406 T C 1.503 176.177 174.700 -0.044 0.000 1.069 406 T CA 0.691 62.767 62.100 -0.040 0.000 1.071 406 T CB 1.190 70.034 68.868 -0.040 0.000 0.988 406 T HN 0.650 nan 8.240 nan 0.000 0.543 407 S N 0.687 116.366 115.700 -0.035 0.000 2.447 407 S HA 0.003 4.473 4.470 0.000 0.000 0.233 407 S C 2.169 176.743 174.600 -0.043 0.000 1.006 407 S CA 0.928 59.109 58.200 -0.033 0.000 0.957 407 S CB -1.078 62.108 63.200 -0.023 0.000 0.773 407 S HN 0.901 nan 8.310 nan 0.000 0.507 408 A N 1.684 124.476 122.820 -0.046 0.000 1.854 408 A HA -0.023 4.297 4.320 0.000 0.000 0.214 408 A C 1.925 179.462 177.584 -0.078 0.000 1.192 408 A CA 1.440 53.445 52.037 -0.052 0.000 0.611 408 A CB -0.876 18.098 19.000 -0.044 0.000 0.832 408 A HN 0.542 nan 8.150 nan 0.000 0.442 409 D N 0.061 120.408 120.400 -0.089 0.000 2.157 409 D HA -0.168 4.473 4.640 0.000 0.000 0.191 409 D C 2.073 178.264 176.300 -0.182 0.000 1.004 409 D CA 1.843 55.764 54.000 -0.131 0.000 0.854 409 D CB -0.408 40.320 40.800 -0.121 0.000 0.936 409 D HN 0.220 nan 8.370 nan 0.000 0.446 410 V N 0.978 120.806 119.914 -0.143 0.000 2.295 410 V HA -0.204 3.916 4.120 0.000 0.000 0.246 410 V C 2.672 178.683 176.094 -0.137 0.000 1.049 410 V CA 1.137 63.347 62.300 -0.150 0.000 1.024 410 V CB -0.448 31.327 31.823 -0.080 0.000 0.648 410 V HN 0.060 nan 8.190 nan 0.000 0.447 411 V N 0.617 120.477 119.914 -0.090 0.000 2.759 411 V HA -0.156 3.964 4.120 0.000 0.000 0.256 411 V C 2.178 178.227 176.094 -0.074 0.000 1.080 411 V CA 1.522 63.785 62.300 -0.061 0.000 1.101 411 V CB -0.911 30.890 31.823 -0.037 0.000 0.698 411 V HN 0.561 nan 8.190 nan 0.000 0.477 412 N N 0.939 119.571 118.700 -0.114 0.000 2.173 412 N HA -0.033 4.707 4.740 0.000 0.000 0.184 412 N C 2.071 177.477 175.510 -0.173 0.000 1.025 412 N CA 1.547 54.526 53.050 -0.118 0.000 0.852 412 N CB -0.435 37.974 38.487 -0.129 0.000 0.998 412 N HN 0.442 nan 8.380 nan 0.000 0.427 413 A N 1.562 124.175 122.820 -0.344 0.000 1.884 413 A HA -0.163 4.157 4.320 0.000 0.000 0.219 413 A C 2.409 179.861 177.584 -0.220 0.000 1.197 413 A CA 2.501 54.159 52.037 -0.631 0.000 0.637 413 A CB -1.101 17.245 19.000 -1.089 0.000 0.827 413 A HN 0.343 nan 8.150 nan 0.000 0.450 414 A N -0.463 122.283 122.820 -0.123 0.000 1.892 414 A HA -0.246 4.074 4.320 0.000 0.000 0.218 414 A C 2.120 179.789 177.584 0.143 0.000 1.188 414 A CA 2.120 54.187 52.037 0.050 0.000 0.631 414 A CB -0.560 18.457 19.000 0.027 0.000 0.822 414 A HN 0.595 nan 8.150 nan 0.000 0.447 415 K N -0.549 119.889 120.400 0.064 0.000 2.001 415 K HA -0.218 4.102 4.320 0.000 0.000 0.214 415 K C 2.225 178.892 176.600 0.112 0.000 1.050 415 K CA 1.803 58.136 56.287 0.077 0.000 0.934 415 K CB -0.248 32.266 32.500 0.022 0.000 0.718 415 K HN 0.505 nan 8.250 nan 0.000 0.443 416 K N 0.309 120.763 120.400 0.091 0.000 2.173 416 K HA -0.231 4.089 4.320 0.000 0.000 0.207 416 K C 1.968 178.669 176.600 0.169 0.000 1.046 416 K CA 1.560 57.916 56.287 0.114 0.000 0.929 416 K CB -0.164 32.425 32.500 0.148 0.000 0.720 416 K HN 0.119 nan 8.250 nan 0.000 0.453 417 F N 0.409 120.441 119.950 0.136 0.000 2.118 417 F HA -0.130 4.397 4.527 0.000 0.000 0.293 417 F C 1.735 177.611 175.800 0.126 0.000 1.102 417 F CA 1.090 59.197 58.000 0.179 0.000 1.247 417 F CB -0.147 39.034 39.000 0.301 0.000 1.017 417 F HN -0.217 nan 8.300 nan 0.000 0.475 418 V N 0.595 120.743 119.914 0.390 0.000 2.688 418 V HA -0.269 3.851 4.120 0.000 0.000 0.256 418 V C 2.332 178.459 176.094 0.055 0.000 1.084 418 V CA 1.798 64.243 62.300 0.243 0.000 1.103 418 V CB -1.484 30.475 31.823 0.227 0.000 0.688 418 V HN 0.582 nan 8.190 nan 0.000 0.480 419 S N 0.434 116.149 115.700 0.026 0.000 2.398 419 S HA 0.198 4.668 4.470 0.000 0.000 0.220 419 S C 1.528 176.084 174.600 -0.074 0.000 1.046 419 S CA 0.436 58.627 58.200 -0.015 0.000 0.953 419 S CB -0.841 62.360 63.200 0.003 0.000 0.856 419 S HN 0.596 nan 8.310 nan 0.000 0.506 420 G N 1.863 110.600 108.800 -0.106 0.000 2.760 420 G HA2 0.150 4.110 3.960 0.000 0.000 0.236 420 G HA3 0.150 4.110 3.960 0.000 0.000 0.236 420 G C -0.427 174.347 174.900 -0.209 0.000 1.243 420 G CA -0.404 44.594 45.100 -0.170 0.000 0.850 420 G HN 0.576 nan 8.290 nan 0.000 0.595 421 K N 0.609 120.878 120.400 -0.219 0.000 2.349 421 K HA 0.158 4.478 4.320 0.000 0.000 0.288 421 K C 0.113 176.637 176.600 -0.127 0.000 1.058 421 K CA -0.026 56.175 56.287 -0.142 0.000 0.953 421 K CB 0.237 32.696 32.500 -0.069 0.000 0.997 421 K HN 0.352 nan 8.250 nan 0.000 0.477 422 K N 1.604 121.928 120.400 -0.126 0.000 2.118 422 K HA 0.203 4.523 4.320 0.000 0.000 0.267 422 K C -0.696 175.850 176.600 -0.091 0.000 0.991 422 K CA -0.588 55.616 56.287 -0.139 0.000 0.916 422 K CB 1.613 33.978 32.500 -0.224 0.000 1.041 422 K HN 0.614 nan 8.250 nan 0.000 0.455 423 S N 2.213 117.849 115.700 -0.107 0.000 2.521 423 S HA 0.606 5.076 4.470 0.000 0.000 0.295 423 S C -0.711 173.758 174.600 -0.218 0.000 1.098 423 S CA -1.005 57.061 58.200 -0.224 0.000 0.999 423 S CB 1.217 64.219 63.200 -0.330 0.000 1.034 423 S HN 0.647 nan 8.310 nan 0.000 0.483 424 M N 2.815 122.273 119.600 -0.237 0.000 2.464 424 M HA 0.739 5.219 4.480 0.000 0.000 0.308 424 M C -1.801 174.364 176.300 -0.226 0.000 1.127 424 M CA -0.707 54.456 55.300 -0.227 0.000 0.913 424 M CB 2.069 34.557 32.600 -0.187 0.000 1.689 424 M HN 0.991 nan 8.290 nan 0.000 0.445 425 A N 3.407 126.085 122.820 -0.237 0.000 2.353 425 A HA 0.932 5.252 4.320 0.000 0.000 0.299 425 A C -1.395 176.054 177.584 -0.226 0.000 1.089 425 A CA -0.417 51.497 52.037 -0.204 0.000 0.736 425 A CB 1.215 20.110 19.000 -0.176 0.000 1.195 425 A HN 1.030 nan 8.150 nan 0.000 0.447 426 A N 1.553 124.262 122.820 -0.186 0.000 2.498 426 A HA 0.964 5.284 4.320 0.000 0.000 0.298 426 A C -0.366 177.141 177.584 -0.129 0.000 1.075 426 A CA -0.007 51.926 52.037 -0.173 0.000 0.714 426 A CB 1.512 20.406 19.000 -0.176 0.000 1.299 426 A HN 2.273 nan 8.150 nan 0.000 0.407 427 S N -0.039 115.601 115.700 -0.101 0.000 2.562 427 S HA 0.872 5.342 4.470 0.000 0.000 0.274 427 S C -0.160 174.401 174.600 -0.065 0.000 1.160 427 S CA 0.245 58.389 58.200 -0.092 0.000 0.933 427 S CB 0.978 64.105 63.200 -0.122 0.000 1.100 427 S HN 2.764 nan 8.310 nan 0.000 0.468 428 G N 1.598 110.375 108.800 -0.039 0.000 2.439 428 G HA2 0.159 4.120 3.960 0.000 0.000 0.186 428 G HA3 0.159 4.120 3.960 0.000 0.000 0.186 428 G C -1.904 173.015 174.900 0.031 0.000 1.260 428 G CA -0.250 44.866 45.100 0.027 0.000 1.020 428 G HN 0.767 nan 8.290 nan 0.000 0.470 429 D N 1.836 122.263 120.400 0.044 0.000 2.522 429 D HA 0.310 4.950 4.640 0.000 0.000 0.218 429 D C 1.630 177.926 176.300 -0.005 0.000 1.149 429 D CA -0.315 53.697 54.000 0.020 0.000 0.981 429 D CB 0.001 40.814 40.800 0.023 0.000 1.041 429 D HN 0.339 nan 8.370 nan 0.000 0.518 430 L N 1.814 123.021 121.223 -0.026 0.000 2.700 430 L HA 0.039 4.379 4.340 0.000 0.000 0.240 430 L C 2.386 179.229 176.870 -0.044 0.000 1.162 430 L CA 0.157 54.961 54.840 -0.060 0.000 0.874 430 L CB -0.348 41.644 42.059 -0.112 0.000 1.001 430 L HN 0.318 nan 8.230 nan 0.000 0.447 431 G N -0.335 108.456 108.800 -0.015 0.000 2.499 431 G HA2 -0.227 3.733 3.960 0.000 0.000 0.221 431 G HA3 -0.227 3.733 3.960 0.000 0.000 0.221 431 G C 1.384 176.289 174.900 0.009 0.000 1.109 431 G CA 0.998 46.100 45.100 0.004 0.000 0.749 431 G HN 0.445 nan 8.290 nan 0.000 0.568 432 S N -0.689 115.006 115.700 -0.009 0.000 2.819 432 S HA 0.203 4.674 4.470 0.000 0.000 0.249 432 S C 0.267 174.863 174.600 -0.007 0.000 1.030 432 S CA -0.378 57.820 58.200 -0.002 0.000 1.052 432 S CB 0.950 64.137 63.200 -0.022 0.000 1.017 432 S HN 0.205 nan 8.310 nan 0.000 0.576 433 T N 5.497 120.029 114.554 -0.035 0.000 2.817 433 T HA 0.336 4.686 4.350 0.000 0.000 0.293 433 T C -2.345 172.311 174.700 -0.073 0.000 0.964 433 T CA -1.092 60.969 62.100 -0.064 0.000 1.085 433 T CB 1.034 69.833 68.868 -0.115 0.000 0.921 433 T HN 0.135 nan 8.240 nan 0.000 0.502 434 P HA 0.296 nan 4.420 nan 0.000 0.274 434 P C -0.822 176.473 177.300 -0.009 0.000 1.237 434 P CA -0.521 62.615 63.100 0.059 0.000 0.793 434 P CB 0.576 32.320 31.700 0.073 0.000 0.977 435 F N 0.751 120.697 119.950 -0.006 0.000 2.375 435 F HA 0.107 4.634 4.527 0.000 0.000 0.333 435 F C 1.904 177.694 175.800 -0.017 0.000 1.104 435 F CA -0.473 57.516 58.000 -0.017 0.000 1.149 435 F CB 0.327 39.317 39.000 -0.016 0.000 1.190 435 F HN 0.124 nan 8.300 nan 0.000 0.533 436 L N 2.159 123.454 121.223 0.121 0.000 2.211 436 L HA -0.260 4.081 4.340 0.000 0.000 0.216 436 L C 1.722 178.633 176.870 0.068 0.000 1.092 436 L CA 2.087 56.958 54.840 0.052 0.000 0.767 436 L CB -1.025 41.027 42.059 -0.012 0.000 0.894 436 L HN 0.749 nan 8.230 nan 0.000 0.437 437 D N -2.295 118.164 120.400 0.100 0.000 2.328 437 D HA -0.080 4.560 4.640 0.000 0.000 0.226 437 D C 1.126 177.463 176.300 0.061 0.000 1.066 437 D CA 0.461 54.495 54.000 0.058 0.000 0.861 437 D CB -0.231 40.588 40.800 0.031 0.000 0.912 437 D HN 0.543 nan 8.370 nan 0.000 0.521 438 E N -0.068 120.189 120.200 0.094 0.000 2.538 438 E HA 0.233 4.583 4.350 0.000 0.000 0.207 438 E C 0.312 176.957 176.600 0.076 0.000 1.002 438 E CA -0.194 56.255 56.400 0.082 0.000 0.952 438 E CB 0.858 30.627 29.700 0.113 0.000 1.031 438 E HN 0.347 nan 8.360 nan 0.000 0.476 439 L N 0.000 121.270 121.223 0.079 0.000 2.949 439 L HA 0.000 4.340 4.340 0.000 0.000 0.249 439 L CA 0.000 54.894 54.840 0.089 0.000 0.813 439 L CB 0.000 42.132 42.059 0.122 0.000 0.961 439 L HN 0.000 nan 8.230 nan 0.000 0.502