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 3jv7_1_D DATA FIRST_RESID 1 DATA SEQUENCE MKAVQYTEIG SEPVVVDIPT PTPGPGEILL KVTAAGLCHS DIFVMDMPAA DATA SEQUENCE QYAYGLPLTL GHEGVGTVAE LGEGVTGFGV GDAVAVYGPW GCGACHACAR DATA SEQUENCE GRENYCTRAA DLGITPPGLG SPGSMAEYMI VDSARHLVPI GDLDPVAAAP DATA SEQUENCE LTDAGLTPYH AISRVLPLLG PGSTAVVIGV GGLGHVGIQI LRAVSAARVI DATA SEQUENCE AVDLDDDRLA LAREVGADAA VKSGAGAADA IRELTGGQGA TAVFDFVGAQ DATA SEQUENCE STIDTAQQVV AVDGHISVVG IHAGAHAKVG FFMIPFGASV VTPYWGTRSE DATA SEQUENCE LMEVVALARA GRLDIHTETF TLDEGPAAYR RLREGSIRGR GVVVP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.351 176.300 0.085 0.000 1.140 1 M CA 0.000 55.363 55.300 0.106 0.000 0.988 1 M CB 0.000 32.705 32.600 0.176 0.000 1.302 2 K N 1.729 122.178 120.400 0.081 0.000 2.174 2 K HA 0.870 5.191 4.320 0.000 0.000 0.275 2 K C -1.183 175.456 176.600 0.064 0.000 1.015 2 K CA 0.086 56.410 56.287 0.062 0.000 0.933 2 K CB 1.380 33.910 32.500 0.050 0.000 1.025 2 K HN 0.868 nan 8.250 nan 0.000 0.463 3 A N 2.652 125.507 122.820 0.058 0.000 2.609 3 A HA 0.501 4.821 4.320 0.000 0.000 0.291 3 A C -1.611 176.010 177.584 0.061 0.000 1.096 3 A CA -0.797 51.278 52.037 0.062 0.000 0.684 3 A CB 1.713 20.754 19.000 0.069 0.000 1.282 3 A HN 0.414 nan 8.150 nan 0.000 0.412 4 V N 1.616 121.572 119.914 0.071 0.000 2.370 4 V HA 0.507 4.627 4.120 0.000 0.000 0.283 4 V C -0.205 175.942 176.094 0.089 0.000 1.023 4 V CA -0.175 62.175 62.300 0.082 0.000 0.857 4 V CB 1.060 32.948 31.823 0.109 0.000 0.985 4 V HN 0.861 nan 8.190 nan 0.000 0.443 5 Q N 2.732 122.581 119.800 0.081 0.000 2.375 5 Q HA 0.426 4.766 4.340 0.000 0.000 0.271 5 Q C -1.385 174.686 176.000 0.118 0.000 1.074 5 Q CA -0.768 55.091 55.803 0.093 0.000 0.808 5 Q CB 3.258 32.037 28.738 0.069 0.000 1.327 5 Q HN 0.814 nan 8.270 nan 0.000 0.441 6 Y N 1.828 122.111 120.300 -0.029 0.000 2.436 6 Y HA 0.065 4.615 4.550 0.000 0.000 0.343 6 Y C 0.869 176.738 175.900 -0.051 0.000 1.008 6 Y CA 0.433 58.488 58.100 -0.075 0.000 1.241 6 Y CB 0.730 39.136 38.460 -0.090 0.000 1.153 6 Y HN 0.797 nan 8.280 nan 0.000 0.521 7 T N 0.445 114.840 114.554 -0.265 0.000 2.959 7 T HA 0.209 4.560 4.350 0.000 0.000 0.254 7 T C -0.001 174.482 174.700 -0.361 0.000 1.003 7 T CA -0.214 61.737 62.100 -0.249 0.000 0.950 7 T CB 0.247 69.052 68.868 -0.105 0.000 1.090 7 T HN 0.630 nan 8.240 nan 0.000 0.503 8 E N 1.005 120.891 120.200 -0.522 0.000 2.291 8 E HA 0.405 4.756 4.350 0.000 0.000 0.276 8 E C -0.954 175.352 176.600 -0.490 0.000 0.896 8 E CA -0.980 55.182 56.400 -0.396 0.000 0.774 8 E CB 1.387 30.968 29.700 -0.198 0.000 1.227 8 E HN 0.059 nan 8.360 nan 0.000 0.413 9 I N 3.607 123.928 120.570 -0.416 0.000 2.826 9 I HA 0.000 4.171 4.170 0.000 0.000 0.295 9 I C 1.609 177.665 176.117 -0.101 0.000 1.213 9 I CA 2.140 63.277 61.300 -0.271 0.000 1.436 9 I CB -0.250 37.644 38.000 -0.176 0.000 1.348 9 I HN 1.017 nan 8.210 nan 0.000 0.570 10 G N 4.654 113.463 108.800 0.015 0.000 2.179 10 G HA2 -0.246 3.714 3.960 0.000 0.000 0.260 10 G HA3 -0.246 3.714 3.960 0.000 0.000 0.260 10 G C 0.461 175.365 174.900 0.007 0.000 0.977 10 G CA 0.391 45.487 45.100 -0.006 0.000 0.641 10 G HN 0.601 nan 8.290 nan 0.000 0.533 11 S N 0.290 116.016 115.700 0.043 0.000 2.687 11 S HA 0.566 5.036 4.470 0.000 0.000 0.283 11 S C 0.248 174.890 174.600 0.069 0.000 1.170 11 S CA -0.712 57.503 58.200 0.025 0.000 1.008 11 S CB 1.588 64.776 63.200 -0.019 0.000 1.026 11 S HN 0.454 nan 8.310 nan 0.000 0.541 12 E N 2.181 122.391 120.200 0.016 0.000 2.392 12 E HA 0.195 4.545 4.350 0.000 0.000 0.259 12 E C -2.138 174.481 176.600 0.033 0.000 1.108 12 E CA -1.552 54.846 56.400 -0.004 0.000 0.916 12 E CB 0.046 29.738 29.700 -0.013 0.000 0.989 12 E HN 0.333 nan 8.360 nan 0.000 0.432 13 P HA 0.011 nan 4.420 nan 0.000 0.272 13 P C -0.703 176.620 177.300 0.040 0.000 1.223 13 P CA -0.116 63.007 63.100 0.038 0.000 0.784 13 P CB 0.697 32.373 31.700 -0.039 0.000 0.923 14 V N -0.804 119.137 119.914 0.044 0.000 2.914 14 V HA 0.468 4.588 4.120 0.000 0.000 0.314 14 V C -0.060 176.059 176.094 0.041 0.000 1.084 14 V CA -1.181 61.139 62.300 0.033 0.000 0.963 14 V CB 1.736 33.570 31.823 0.018 0.000 1.025 14 V HN 0.236 nan 8.190 nan 0.000 0.432 15 V N 3.702 123.638 119.914 0.036 0.000 2.508 15 V HA 0.520 4.640 4.120 0.000 0.000 0.281 15 V C 0.452 176.565 176.094 0.032 0.000 1.041 15 V CA 0.493 62.815 62.300 0.037 0.000 1.016 15 V CB 0.948 32.791 31.823 0.033 0.000 0.984 15 V HN 1.068 nan 8.190 nan 0.000 0.478 16 V N 1.509 121.445 119.914 0.036 0.000 3.158 16 V HA 0.714 4.834 4.120 0.000 0.000 0.311 16 V C -0.849 175.267 176.094 0.036 0.000 1.181 16 V CA -0.874 61.446 62.300 0.032 0.000 1.054 16 V CB 2.421 34.263 31.823 0.031 0.000 1.085 16 V HN 0.738 nan 8.190 nan 0.000 0.446 17 D N 1.256 121.675 120.400 0.032 0.000 2.481 17 D HA 0.634 5.274 4.640 0.000 0.000 0.246 17 D C -0.936 175.384 176.300 0.033 0.000 1.109 17 D CA -0.185 53.837 54.000 0.035 0.000 0.845 17 D CB 1.783 42.600 40.800 0.030 0.000 1.160 17 D HN 0.846 nan 8.370 nan 0.000 0.534 18 I N -0.371 120.224 120.570 0.040 0.000 3.074 18 I HA 0.606 4.776 4.170 0.000 0.000 0.310 18 I C -2.865 173.274 176.117 0.037 0.000 1.153 18 I CA -2.814 58.508 61.300 0.037 0.000 0.993 18 I CB 1.989 40.015 38.000 0.043 0.000 1.237 18 I HN -0.010 nan 8.210 nan 0.000 0.443 19 P HA 0.124 nan 4.420 nan 0.000 0.268 19 P C -0.538 176.772 177.300 0.018 0.000 1.205 19 P CA 0.142 63.252 63.100 0.017 0.000 0.771 19 P CB 0.410 32.116 31.700 0.011 0.000 0.858 20 T N 5.201 119.751 114.554 -0.007 0.000 2.853 20 T HA 0.212 4.562 4.350 0.000 0.000 0.298 20 T C -1.903 172.770 174.700 -0.045 0.000 0.978 20 T CA -0.516 61.558 62.100 -0.042 0.000 1.152 20 T CB -0.499 68.269 68.868 -0.166 0.000 0.914 20 T HN 0.328 nan 8.240 nan 0.000 0.539 21 P HA 0.335 nan 4.420 nan 0.000 0.274 21 P C -0.448 176.834 177.300 -0.030 0.000 1.237 21 P CA -0.494 62.606 63.100 0.000 0.000 0.793 21 P CB 0.569 32.295 31.700 0.043 0.000 0.977 22 T N 0.708 115.253 114.554 -0.015 0.000 2.841 22 T HA 0.550 4.901 4.350 0.000 0.000 0.283 22 T C -2.750 171.949 174.700 -0.002 0.000 1.000 22 T CA -2.470 59.617 62.100 -0.021 0.000 0.977 22 T CB 0.375 69.229 68.868 -0.024 0.000 0.979 22 T HN 0.107 nan 8.240 nan 0.000 0.446 23 P HA 0.332 nan 4.420 nan 0.000 0.276 23 P C 0.366 177.667 177.300 0.001 0.000 1.253 23 P CA -0.168 62.935 63.100 0.005 0.000 0.766 23 P CB 0.534 32.236 31.700 0.003 0.000 0.845 24 G N 4.580 113.382 108.800 0.004 0.000 2.588 24 G HA2 0.331 4.292 3.960 0.000 0.000 0.278 24 G HA3 0.331 4.292 3.960 0.000 0.000 0.278 24 G C -2.524 172.371 174.900 -0.008 0.000 1.307 24 G CA -1.442 43.658 45.100 0.000 0.000 1.016 24 G HN 0.297 nan 8.290 nan 0.000 0.503 25 P HA 0.155 nan 4.420 nan 0.000 0.262 25 P C 0.969 178.253 177.300 -0.027 0.000 1.182 25 P CA 1.555 64.645 63.100 -0.015 0.000 0.761 25 P CB 0.839 32.531 31.700 -0.013 0.000 0.795 26 G N 1.873 110.654 108.800 -0.032 0.000 2.267 26 G HA2 -0.265 3.695 3.960 0.000 0.000 0.257 26 G HA3 -0.265 3.695 3.960 0.000 0.000 0.257 26 G C 0.132 174.992 174.900 -0.067 0.000 0.998 26 G CA -0.073 44.996 45.100 -0.051 0.000 0.620 26 G HN 0.562 nan 8.290 nan 0.000 0.529 27 E N -0.261 119.909 120.200 -0.050 0.000 2.318 27 E HA 0.609 4.959 4.350 0.000 0.000 0.265 27 E C -0.390 176.189 176.600 -0.035 0.000 1.069 27 E CA -0.485 55.884 56.400 -0.052 0.000 0.893 27 E CB 1.112 30.799 29.700 -0.022 0.000 1.076 27 E HN 0.281 nan 8.360 nan 0.000 0.414 28 I N 1.744 122.292 120.570 -0.037 0.000 2.509 28 I HA 0.184 4.354 4.170 0.000 0.000 0.293 28 I C -0.970 175.155 176.117 0.013 0.000 1.020 28 I CA -0.677 60.609 61.300 -0.023 0.000 1.088 28 I CB 1.473 39.430 38.000 -0.071 0.000 1.267 28 I HN 0.294 nan 8.210 nan 0.000 0.430 29 L N 6.952 128.194 121.223 0.031 0.000 2.264 29 L HA 0.567 4.908 4.340 0.000 0.000 0.289 29 L C -1.056 175.875 176.870 0.102 0.000 1.044 29 L CA 0.066 54.951 54.840 0.075 0.000 0.807 29 L CB 0.430 42.525 42.059 0.059 0.000 1.192 29 L HN 0.431 nan 8.230 nan 0.000 0.425 30 L N 4.835 126.134 121.223 0.127 0.000 2.325 30 L HA 0.483 4.824 4.340 0.000 0.000 0.278 30 L C 0.055 177.013 176.870 0.146 0.000 1.023 30 L CA -0.802 54.099 54.840 0.101 0.000 0.811 30 L CB 1.451 43.536 42.059 0.043 0.000 1.249 30 L HN 0.582 nan 8.230 nan 0.000 0.431 31 K N 2.391 122.822 120.400 0.051 0.000 2.285 31 K HA 0.310 4.631 4.320 0.000 0.000 0.286 31 K C -0.815 175.668 176.600 -0.195 0.000 1.072 31 K CA -0.530 55.600 56.287 -0.261 0.000 0.913 31 K CB 0.999 33.366 32.500 -0.222 0.000 1.067 31 K HN 0.353 nan 8.250 nan 0.000 0.479 32 V N 4.611 124.388 119.914 -0.229 0.000 2.521 32 V HA -0.016 4.105 4.120 0.000 0.000 0.286 32 V C 1.429 177.457 176.094 -0.110 0.000 1.034 32 V CA 0.223 62.453 62.300 -0.116 0.000 1.045 32 V CB 0.971 32.746 31.823 -0.079 0.000 0.974 32 V HN 1.029 nan 8.190 nan 0.000 0.480 33 T N 0.883 115.398 114.554 -0.065 0.000 3.015 33 T HA 0.566 4.916 4.350 0.000 0.000 0.250 33 T C 0.425 175.104 174.700 -0.034 0.000 1.057 33 T CA 0.490 62.559 62.100 -0.051 0.000 1.066 33 T CB 0.520 69.366 68.868 -0.036 0.000 0.959 33 T HN 1.080 nan 8.240 nan 0.000 0.488 34 A N 0.272 123.076 122.820 -0.026 0.000 2.555 34 A HA 0.811 5.132 4.320 0.000 0.000 0.297 34 A C -1.347 176.230 177.584 -0.012 0.000 1.060 34 A CA -0.550 51.478 52.037 -0.015 0.000 0.710 34 A CB 1.067 20.061 19.000 -0.010 0.000 1.282 34 A HN 0.912 nan 8.150 nan 0.000 0.399 35 A N 1.209 124.022 122.820 -0.011 0.000 2.357 35 A HA 0.780 5.100 4.320 0.000 0.000 0.295 35 A C 0.207 177.769 177.584 -0.037 0.000 1.121 35 A CA 0.099 52.124 52.037 -0.019 0.000 0.742 35 A CB 0.991 19.984 19.000 -0.012 0.000 1.181 35 A HN 2.101 nan 8.150 nan 0.000 0.454 36 G N 1.178 109.943 108.800 -0.058 0.000 2.395 36 G HA2 0.528 4.489 3.960 0.000 0.000 0.283 36 G HA3 0.528 4.489 3.960 0.000 0.000 0.283 36 G C -0.529 174.286 174.900 -0.141 0.000 1.178 36 G CA -0.377 44.676 45.100 -0.079 0.000 0.837 36 G HN 0.562 nan 8.290 nan 0.000 0.518 37 L N 1.175 122.303 121.223 -0.158 0.000 2.349 37 L HA 0.442 4.782 4.340 0.000 0.000 0.275 37 L C 0.503 177.307 176.870 -0.110 0.000 1.115 37 L CA -0.273 54.445 54.840 -0.203 0.000 0.820 37 L CB 1.339 43.144 42.059 -0.424 0.000 1.135 37 L HN 0.546 nan 8.230 nan 0.000 0.445 38 C N 1.577 120.852 119.300 -0.042 0.000 2.634 38 C HA 0.357 4.818 4.460 0.000 0.000 0.313 38 C C 1.788 176.873 174.990 0.158 0.000 1.198 38 C CA -0.539 58.498 59.018 0.031 0.000 1.605 38 C CB 1.038 28.768 27.740 -0.017 0.000 2.196 38 C HN 1.004 nan 8.230 nan 0.000 0.486 39 H N 1.447 120.570 119.070 0.088 0.000 2.489 39 H HA -0.048 4.508 4.556 0.001 0.000 0.293 39 H C 1.961 177.365 175.328 0.127 0.000 1.066 39 H CA 2.237 58.348 56.048 0.105 0.000 1.305 39 H CB 0.579 30.391 29.762 0.083 0.000 1.386 39 H HN 0.723 nan 8.280 nan 0.000 0.551 40 S N 0.018 115.879 115.700 0.268 0.000 2.419 40 S HA -0.161 4.310 4.470 0.000 0.000 0.235 40 S C 1.422 176.154 174.600 0.220 0.000 1.019 40 S CA 1.236 59.564 58.200 0.213 0.000 0.982 40 S CB -0.099 63.142 63.200 0.067 0.000 0.789 40 S HN 0.563 nan 8.310 nan 0.000 0.490 41 D N 1.487 122.008 120.400 0.202 0.000 2.144 41 D HA -0.051 4.589 4.640 0.000 0.000 0.199 41 D C 1.784 178.019 176.300 -0.109 0.000 0.984 41 D CA 0.851 54.890 54.000 0.066 0.000 0.834 41 D CB -0.324 40.527 40.800 0.085 0.000 0.955 41 D HN 0.383 nan 8.370 nan 0.000 0.465 42 I N 0.113 120.630 120.570 -0.089 0.000 2.179 42 I HA -0.247 3.923 4.170 0.000 0.000 0.242 42 I C 2.259 178.332 176.117 -0.075 0.000 1.088 42 I CA 0.632 61.828 61.300 -0.173 0.000 1.357 42 I CB -0.214 37.600 38.000 -0.309 0.000 1.051 42 I HN -0.110 nan 8.210 nan 0.000 0.409 43 F N 1.330 121.257 119.950 -0.039 0.000 2.095 43 F HA -0.256 4.271 4.527 0.001 0.000 0.298 43 F C 2.400 178.164 175.800 -0.059 0.000 1.104 43 F CA 1.814 59.801 58.000 -0.021 0.000 1.232 43 F CB -0.369 38.651 39.000 0.032 0.000 0.987 43 F HN -0.226 nan 8.300 nan 0.000 0.475 44 V N 0.697 120.678 119.914 0.111 0.000 2.255 44 V HA -0.387 3.733 4.120 0.000 0.000 0.247 44 V C 2.405 178.363 176.094 -0.227 0.000 1.051 44 V CA 2.456 64.775 62.300 0.032 0.000 1.018 44 V CB -0.669 31.254 31.823 0.166 0.000 0.641 44 V HN 0.405 nan 8.190 nan 0.000 0.445 45 M N -0.470 118.862 119.600 -0.446 0.000 2.476 45 M HA -0.099 4.381 4.480 0.000 0.000 0.262 45 M C 1.243 177.298 176.300 -0.409 0.000 1.079 45 M CA 1.099 55.942 55.300 -0.763 0.000 1.104 45 M CB -0.353 31.709 32.600 -0.896 0.000 1.409 45 M HN 0.310 nan 8.290 nan 0.000 0.467 46 D N 0.099 120.299 120.400 -0.335 0.000 2.340 46 D HA 0.140 4.780 4.640 0.000 0.000 0.220 46 D C 0.365 176.486 176.300 -0.299 0.000 1.039 46 D CA 0.377 54.206 54.000 -0.285 0.000 0.866 46 D CB 0.114 40.742 40.800 -0.286 0.000 0.913 46 D HN 0.305 nan 8.370 nan 0.000 0.523 47 M N 1.571 120.988 119.600 -0.306 0.000 2.239 47 M HA 0.148 4.629 4.480 0.000 0.000 0.348 47 M C -2.071 174.162 176.300 -0.112 0.000 1.239 47 M CA -1.268 53.892 55.300 -0.232 0.000 1.114 47 M CB 0.476 33.007 32.600 -0.115 0.000 1.641 47 M HN -0.285 nan 8.290 nan 0.000 0.453 48 P HA 0.040 nan 4.420 nan 0.000 0.269 48 P C -0.043 177.256 177.300 -0.002 0.000 1.215 48 P CA -0.009 63.061 63.100 -0.049 0.000 0.780 48 P CB 0.504 32.177 31.700 -0.046 0.000 0.898 49 A N 2.677 125.495 122.820 -0.003 0.000 1.948 49 A HA -0.222 4.098 4.320 0.000 0.000 0.220 49 A C 2.098 179.708 177.584 0.044 0.000 1.177 49 A CA 2.288 54.341 52.037 0.026 0.000 0.636 49 A CB -1.667 17.332 19.000 -0.002 0.000 0.815 49 A HN 0.576 nan 8.150 nan 0.000 0.449 50 A N -1.613 121.216 122.820 0.015 0.000 2.067 50 A HA -0.123 4.197 4.320 0.000 0.000 0.219 50 A C 2.080 179.667 177.584 0.004 0.000 1.158 50 A CA 1.655 53.697 52.037 0.008 0.000 0.661 50 A CB -0.289 18.710 19.000 -0.002 0.000 0.801 50 A HN 0.674 nan 8.150 nan 0.000 0.452 51 Q N -2.399 117.405 119.800 0.007 0.000 2.423 51 Q HA 0.066 4.406 4.340 0.000 0.000 0.231 51 Q C -0.169 175.810 176.000 -0.036 0.000 0.894 51 Q CA -0.403 55.390 55.803 -0.017 0.000 0.938 51 Q CB 0.175 28.898 28.738 -0.026 0.000 1.079 51 Q HN 0.577 nan 8.270 nan 0.000 0.552 52 Y N 0.360 120.590 120.300 -0.118 0.000 2.632 52 Y HA 0.129 4.679 4.550 0.001 0.000 0.329 52 Y C 0.194 176.009 175.900 -0.143 0.000 1.174 52 Y CA 0.865 58.874 58.100 -0.153 0.000 1.469 52 Y CB 0.884 39.309 38.460 -0.060 0.000 1.242 52 Y HN 0.115 nan 8.280 nan 0.000 0.540 53 A N 5.083 127.360 122.820 -0.905 0.000 2.600 53 A HA 0.153 4.473 4.320 0.000 0.000 0.252 53 A C 0.193 177.510 177.584 -0.445 0.000 1.200 53 A CA -0.201 51.513 52.037 -0.537 0.000 0.981 53 A CB -0.210 18.600 19.000 -0.316 0.000 1.207 53 A HN 0.731 nan 8.150 nan 0.000 0.577 54 Y N 0.524 120.283 120.300 -0.903 0.000 2.466 54 Y HA 0.399 4.949 4.550 0.000 0.000 0.272 54 Y C 1.517 177.294 175.900 -0.205 0.000 1.169 54 Y CA -0.157 57.672 58.100 -0.451 0.000 1.285 54 Y CB -0.513 37.769 38.460 -0.296 0.000 1.078 54 Y HN 0.486 nan 8.280 nan 0.000 0.523 55 G N 0.583 109.351 108.800 -0.053 0.000 2.722 55 G HA2 -0.169 3.791 3.960 0.000 0.000 0.686 55 G HA3 -0.169 3.791 3.960 0.000 0.000 0.686 55 G C -1.217 173.852 174.900 0.281 0.000 1.282 55 G CA -0.750 44.431 45.100 0.136 0.000 0.817 55 G HN 0.161 nan 8.290 nan 0.000 0.605 56 L N 2.262 123.593 121.223 0.179 0.000 2.365 56 L HA 0.617 4.957 4.340 0.000 0.000 0.273 56 L C -1.663 175.231 176.870 0.039 0.000 1.000 56 L CA -1.941 52.947 54.840 0.080 0.000 0.819 56 L CB 2.020 44.056 42.059 -0.038 0.000 1.284 56 L HN 0.566 nan 8.230 nan 0.000 0.418 57 P HA 0.470 nan 4.420 nan 0.000 0.276 57 P C -1.395 175.961 177.300 0.093 0.000 1.252 57 P CA -0.605 62.510 63.100 0.026 0.000 0.802 57 P CB 1.045 32.756 31.700 0.018 0.000 1.035 58 L N 0.433 121.737 121.223 0.136 0.000 2.404 58 L HA 0.381 4.721 4.340 0.000 0.000 0.272 58 L C -0.588 176.372 176.870 0.150 0.000 0.980 58 L CA -0.097 54.850 54.840 0.179 0.000 0.836 58 L CB 1.454 43.700 42.059 0.312 0.000 1.238 58 L HN 0.299 nan 8.230 nan 0.000 0.408 59 T N 6.127 120.747 114.554 0.109 0.000 2.799 59 T HA 0.357 4.707 4.350 0.000 0.000 0.296 59 T C 0.544 175.305 174.700 0.101 0.000 0.947 59 T CA 0.036 62.194 62.100 0.097 0.000 1.141 59 T CB -0.154 68.762 68.868 0.081 0.000 0.891 59 T HN 0.458 nan 8.240 nan 0.000 0.533 60 L N 2.133 123.422 121.223 0.109 0.000 2.475 60 L HA 0.594 4.934 4.340 0.000 0.000 0.253 60 L C 1.117 178.052 176.870 0.109 0.000 1.198 60 L CA -0.333 54.578 54.840 0.118 0.000 0.814 60 L CB 0.288 42.415 42.059 0.114 0.000 1.134 60 L HN 0.906 nan 8.230 nan 0.000 0.478 61 G N 0.360 109.226 108.800 0.111 0.000 3.017 61 G HA2 -0.114 3.847 3.960 0.000 0.000 0.680 61 G HA3 -0.114 3.847 3.960 0.000 0.000 0.680 61 G C -0.114 174.811 174.900 0.042 0.000 1.179 61 G CA -0.143 44.976 45.100 0.032 0.000 1.142 61 G HN 0.978 nan 8.290 nan 0.000 0.489 62 H N 0.056 119.145 119.070 0.032 0.000 2.652 62 H HA 0.287 4.844 4.556 0.000 0.000 0.274 62 H C 0.107 175.512 175.328 0.128 0.000 1.021 62 H CA 0.354 56.441 56.048 0.064 0.000 1.187 62 H CB 1.129 30.923 29.762 0.054 0.000 1.505 62 H HN 0.551 nan 8.280 nan 0.000 0.530 63 E N 1.371 121.501 120.200 -0.117 0.000 2.092 63 E HA 0.487 4.838 4.350 0.000 0.000 0.271 63 E C -0.459 176.141 176.600 -0.001 0.000 0.919 63 E CA -0.674 55.712 56.400 -0.022 0.000 0.760 63 E CB 1.772 31.418 29.700 -0.089 0.000 1.106 63 E HN 0.518 nan 8.360 nan 0.000 0.408 64 G N 1.425 110.247 108.800 0.036 0.000 2.662 64 G HA2 0.560 4.520 3.960 0.000 0.000 0.302 64 G HA3 0.560 4.520 3.960 0.000 0.000 0.302 64 G C -0.799 174.118 174.900 0.028 0.000 1.389 64 G CA -0.576 44.541 45.100 0.028 0.000 0.998 64 G HN 0.324 nan 8.290 nan 0.000 0.502 65 V N -0.453 119.469 119.914 0.013 0.000 3.007 65 V HA 1.074 5.194 4.120 0.000 0.000 0.311 65 V C 0.271 176.362 176.094 -0.006 0.000 1.120 65 V CA -0.131 62.173 62.300 0.008 0.000 0.980 65 V CB 1.409 33.236 31.823 0.007 0.000 1.033 65 V HN 1.724 nan 8.190 nan 0.000 0.429 66 G N 1.140 109.933 108.800 -0.010 0.000 2.489 66 G HA2 0.727 4.688 3.960 0.000 0.000 0.305 66 G HA3 0.727 4.688 3.960 0.000 0.000 0.305 66 G C -0.718 174.172 174.900 -0.016 0.000 1.311 66 G CA 0.071 45.158 45.100 -0.022 0.000 0.813 66 G HN 1.500 nan 8.290 nan 0.000 0.480 67 T N -1.941 112.604 114.554 -0.014 0.000 2.856 67 T HA 0.615 4.965 4.350 0.000 0.000 0.283 67 T C -0.095 174.614 174.700 0.015 0.000 1.008 67 T CA -0.621 61.481 62.100 0.003 0.000 0.997 67 T CB 1.705 70.579 68.868 0.010 0.000 0.992 67 T HN 0.773 nan 8.240 nan 0.000 0.454 68 V N 2.846 122.770 119.914 0.016 0.000 2.493 68 V HA 0.376 4.496 4.120 0.000 0.000 0.292 68 V C 1.341 177.469 176.094 0.056 0.000 1.016 68 V CA 0.594 62.907 62.300 0.022 0.000 1.097 68 V CB -0.135 31.704 31.823 0.026 0.000 0.947 68 V HN 1.210 nan 8.190 nan 0.000 0.479 69 A N 4.347 127.216 122.820 0.081 0.000 2.035 69 A HA 0.332 4.652 4.320 0.000 0.000 0.208 69 A C 0.769 178.395 177.584 0.070 0.000 1.206 69 A CA 0.303 52.407 52.037 0.112 0.000 0.773 69 A CB 0.319 19.458 19.000 0.231 0.000 0.878 69 A HN 0.771 nan 8.150 nan 0.000 0.469 70 E N -0.329 119.902 120.200 0.051 0.000 2.354 70 E HA 0.485 4.836 4.350 0.000 0.000 0.283 70 E C -1.859 174.754 176.600 0.022 0.000 0.938 70 E CA -0.540 55.876 56.400 0.027 0.000 0.777 70 E CB 1.205 30.909 29.700 0.007 0.000 1.222 70 E HN 0.244 nan 8.360 nan 0.000 0.423 71 L N 2.929 124.165 121.223 0.021 0.000 2.312 71 L HA 0.562 4.903 4.340 0.000 0.000 0.281 71 L C 0.973 177.847 176.870 0.008 0.000 1.070 71 L CA -0.712 54.139 54.840 0.018 0.000 0.805 71 L CB 1.284 43.361 42.059 0.030 0.000 1.174 71 L HN 0.643 nan 8.230 nan 0.000 0.434 72 G N 1.216 110.016 108.800 0.001 0.000 2.572 72 G HA2 0.125 4.085 3.960 0.000 0.000 0.261 72 G HA3 0.125 4.085 3.960 0.000 0.000 0.261 72 G C -0.129 174.769 174.900 -0.004 0.000 1.197 72 G CA -0.532 44.565 45.100 -0.004 0.000 0.870 72 G HN 0.568 nan 8.290 nan 0.000 0.548 73 E N -0.120 120.076 120.200 -0.006 0.000 2.820 73 E HA 0.096 4.447 4.350 0.000 0.000 0.251 73 E C 1.378 177.973 176.600 -0.008 0.000 0.944 73 E CA 1.543 57.939 56.400 -0.006 0.000 0.955 73 E CB 0.487 30.183 29.700 -0.007 0.000 0.904 73 E HN 1.114 nan 8.360 nan 0.000 0.513 74 G N 2.318 111.114 108.800 -0.006 0.000 2.162 74 G HA2 -0.291 3.669 3.960 0.000 0.000 0.260 74 G HA3 -0.291 3.669 3.960 0.000 0.000 0.260 74 G C 0.391 175.286 174.900 -0.008 0.000 0.976 74 G CA 0.248 45.343 45.100 -0.009 0.000 0.655 74 G HN 0.430 nan 8.290 nan 0.000 0.533 75 V N 1.977 121.891 119.914 -0.000 0.000 2.572 75 V HA 0.581 4.701 4.120 0.000 0.000 0.291 75 V C 1.026 177.134 176.094 0.024 0.000 1.039 75 V CA 0.803 63.110 62.300 0.012 0.000 1.055 75 V CB 1.129 32.965 31.823 0.022 0.000 0.969 75 V HN 0.831 nan 8.190 nan 0.000 0.482 76 T N 0.733 115.302 114.554 0.025 0.000 2.916 76 T HA 0.742 5.092 4.350 0.000 0.000 0.292 76 T C 0.658 175.365 174.700 0.012 0.000 1.064 76 T CA 0.007 62.113 62.100 0.010 0.000 1.011 76 T CB 1.952 70.808 68.868 -0.021 0.000 1.152 76 T HN 1.534 nan 8.240 nan 0.000 0.510 77 G N 0.054 108.813 108.800 -0.067 0.000 2.195 77 G HA2 -0.100 3.860 3.960 0.000 0.000 0.224 77 G HA3 -0.100 3.860 3.960 0.000 0.000 0.224 77 G C -0.270 174.293 174.900 -0.563 0.000 0.990 77 G CA -0.205 44.734 45.100 -0.267 0.000 0.639 77 G HN 0.791 nan 8.290 nan 0.000 0.514 78 F N 0.001 119.937 119.950 -0.024 0.000 2.613 78 F HA 0.689 5.217 4.527 0.001 0.000 0.310 78 F C 0.569 176.363 175.800 -0.009 0.000 1.085 78 F CA -0.200 57.791 58.000 -0.015 0.000 0.945 78 F CB 1.974 40.967 39.000 -0.013 0.000 1.298 78 F HN 0.303 nan 8.300 nan 0.000 0.455 79 G N 0.568 109.483 108.800 0.192 0.000 2.473 79 G HA2 0.567 4.527 3.960 0.000 0.000 0.321 79 G HA3 0.567 4.527 3.960 0.000 0.000 0.321 79 G C -1.305 173.659 174.900 0.106 0.000 1.200 79 G CA -0.900 44.266 45.100 0.110 0.000 0.963 79 G HN 0.483 nan 8.290 nan 0.000 0.483 80 V N 1.080 121.037 119.914 0.072 0.000 2.617 80 V HA 0.383 4.503 4.120 0.000 0.000 0.304 80 V C 1.644 177.772 176.094 0.057 0.000 1.040 80 V CA 2.171 64.507 62.300 0.060 0.000 1.149 80 V CB 0.503 32.354 31.823 0.047 0.000 0.914 80 V HN 1.864 nan 8.190 nan 0.000 0.487 81 G N 4.029 112.862 108.800 0.055 0.000 2.284 81 G HA2 -0.185 3.776 3.960 0.000 0.000 0.216 81 G HA3 -0.185 3.776 3.960 0.000 0.000 0.216 81 G C -0.033 174.899 174.900 0.053 0.000 1.009 81 G CA -0.050 45.078 45.100 0.047 0.000 0.625 81 G HN 0.666 nan 8.290 nan 0.000 0.501 82 D N 1.873 122.320 120.400 0.078 0.000 2.493 82 D HA 0.504 5.144 4.640 0.000 0.000 0.240 82 D C 0.749 177.091 176.300 0.071 0.000 1.142 82 D CA 1.086 55.148 54.000 0.104 0.000 0.872 82 D CB 1.190 42.117 40.800 0.213 0.000 1.173 82 D HN 0.803 nan 8.370 nan 0.000 0.467 83 A N 2.279 125.138 122.820 0.064 0.000 2.309 83 A HA 0.531 4.851 4.320 0.000 0.000 0.290 83 A C 0.010 177.621 177.584 0.046 0.000 1.206 83 A CA -0.488 51.572 52.037 0.039 0.000 0.850 83 A CB 0.267 19.285 19.000 0.031 0.000 1.118 83 A HN 0.420 nan 8.150 nan 0.000 0.523 84 V N -0.555 119.365 119.914 0.010 0.000 3.007 84 V HA 0.935 5.056 4.120 0.000 0.000 0.311 84 V C -0.034 176.059 176.094 -0.002 0.000 1.120 84 V CA -0.518 61.780 62.300 -0.004 0.000 0.980 84 V CB 1.264 33.014 31.823 -0.122 0.000 1.033 84 V HN 1.574 nan 8.190 nan 0.000 0.429 85 A N 2.433 125.264 122.820 0.018 0.000 2.312 85 A HA 0.845 5.165 4.320 0.000 0.000 0.328 85 A C -0.328 177.285 177.584 0.049 0.000 1.158 85 A CA -0.739 51.317 52.037 0.032 0.000 0.821 85 A CB 1.510 20.535 19.000 0.041 0.000 1.170 85 A HN 1.414 nan 8.150 nan 0.000 0.490 86 V N 2.683 122.637 119.914 0.066 0.000 2.408 86 V HA 0.082 4.203 4.120 0.000 0.000 0.267 86 V C -0.297 175.861 176.094 0.107 0.000 1.047 86 V CA -0.172 62.195 62.300 0.112 0.000 0.937 86 V CB 0.357 32.253 31.823 0.121 0.000 0.999 86 V HN 0.742 nan 8.190 nan 0.000 0.472 87 Y N 4.445 124.759 120.300 0.025 0.000 2.537 87 Y HA 0.407 4.957 4.550 0.001 0.000 0.339 87 Y C 1.256 177.036 175.900 -0.200 0.000 1.066 87 Y CA 0.457 58.497 58.100 -0.101 0.000 1.357 87 Y CB 1.113 39.547 38.460 -0.044 0.000 1.175 87 Y HN 0.685 nan 8.280 nan 0.000 0.525 88 G N 6.059 114.191 108.800 -1.114 0.000 2.408 88 G HA2 -0.033 3.927 3.960 0.000 0.000 0.213 88 G HA3 -0.033 3.927 3.960 0.000 0.000 0.213 88 G C -1.757 172.184 174.900 -1.598 0.000 1.177 88 G CA -0.044 44.272 45.100 -1.306 0.000 0.802 88 G HN 0.600 nan 8.290 nan 0.000 0.533 89 P HA 0.100 nan 4.420 nan 0.000 0.237 89 P C -0.636 176.436 177.300 -0.380 0.000 1.788 89 P CA -0.909 61.588 63.100 -1.005 0.000 1.061 89 P CB -0.368 30.754 31.700 -0.963 0.000 1.967 90 W N 2.350 123.373 121.300 -0.462 0.000 2.295 90 W HA 0.316 4.976 4.660 0.000 0.000 0.335 90 W C 1.026 177.514 176.519 -0.052 0.000 1.351 90 W CA 0.322 57.453 57.345 -0.356 0.000 1.273 90 W CB -0.129 29.166 29.460 -0.276 0.000 1.214 90 W HN 0.233 nan 8.180 nan 0.000 0.563 91 G N 1.115 110.096 108.800 0.301 0.000 2.932 91 G HA2 0.387 4.347 3.960 0.000 0.000 0.283 91 G HA3 0.387 4.347 3.960 0.000 0.000 0.283 91 G C 0.541 175.564 174.900 0.205 0.000 1.336 91 G CA -0.237 45.001 45.100 0.230 0.000 1.056 91 G HN 0.736 nan 8.290 nan 0.000 0.522 92 C N -1.874 117.511 119.300 0.143 0.000 2.432 92 C HA 0.378 4.839 4.460 0.000 0.000 0.282 92 C C 2.333 177.363 174.990 0.066 0.000 1.388 92 C CA 0.644 59.722 59.018 0.100 0.000 1.777 92 C CB -1.070 26.719 27.740 0.083 0.000 1.882 92 C HN 2.144 nan 8.230 nan 0.000 0.520 93 G N 0.129 108.971 108.800 0.071 0.000 2.205 93 G HA2 -0.075 3.885 3.960 0.000 0.000 0.261 93 G HA3 -0.075 3.885 3.960 0.000 0.000 0.261 93 G C 0.933 175.840 174.900 0.011 0.000 0.980 93 G CA 0.787 45.899 45.100 0.022 0.000 0.632 93 G HN 1.650 nan 8.290 nan 0.000 0.533 94 A N -0.981 121.857 122.820 0.030 0.000 2.312 94 A HA 0.549 4.870 4.320 0.000 0.000 0.215 94 A C 1.742 179.353 177.584 0.046 0.000 1.256 94 A CA 1.497 53.550 52.037 0.027 0.000 0.966 94 A CB -0.504 18.510 19.000 0.022 0.000 1.053 94 A HN 1.849 nan 8.150 nan 0.000 0.510 95 C N -1.661 117.678 119.300 0.066 0.000 2.640 95 C HA 0.328 4.789 4.460 0.000 0.000 0.330 95 C C 1.894 176.950 174.990 0.111 0.000 1.416 95 C CA 0.343 59.417 59.018 0.094 0.000 2.396 95 C CB -0.442 27.363 27.740 0.107 0.000 2.330 95 C HN 0.623 nan 8.230 nan 0.000 0.704 96 H N 0.568 119.668 119.070 0.050 0.000 2.353 96 H HA -0.099 4.457 4.556 0.000 0.000 0.300 96 H C 2.168 177.536 175.328 0.066 0.000 1.090 96 H CA 2.556 58.634 56.048 0.050 0.000 1.327 96 H CB -0.293 29.496 29.762 0.045 0.000 1.383 96 H HN 0.858 nan 8.280 nan 0.000 0.508 97 A N 0.374 123.280 122.820 0.143 0.000 1.877 97 A HA -0.166 4.155 4.320 0.000 0.000 0.216 97 A C 2.932 180.552 177.584 0.060 0.000 1.186 97 A CA 1.421 53.528 52.037 0.117 0.000 0.620 97 A CB -1.203 17.922 19.000 0.208 0.000 0.822 97 A HN 0.610 nan 8.150 nan 0.000 0.443 98 C N -0.928 118.412 119.300 0.066 0.000 2.422 98 C HA 0.081 4.541 4.460 0.000 0.000 0.279 98 C C 3.267 178.250 174.990 -0.010 0.000 1.305 98 C CA 0.587 59.632 59.018 0.044 0.000 1.757 98 C CB -1.376 26.401 27.740 0.062 0.000 1.962 98 C HN 0.698 nan 8.230 nan 0.000 0.499 99 A N 0.624 123.421 122.820 -0.037 0.000 2.024 99 A HA -0.187 4.133 4.320 0.000 0.000 0.220 99 A C 2.105 179.638 177.584 -0.085 0.000 1.164 99 A CA 1.291 53.287 52.037 -0.067 0.000 0.643 99 A CB -0.439 18.510 19.000 -0.085 0.000 0.806 99 A HN 0.726 nan 8.150 nan 0.000 0.451 100 R N -1.412 119.029 120.500 -0.098 0.000 2.310 100 R HA 0.230 4.571 4.340 0.000 0.000 0.202 100 R C 1.262 177.540 176.300 -0.037 0.000 0.933 100 R CA 0.479 56.537 56.100 -0.069 0.000 1.054 100 R CB -0.102 30.157 30.300 -0.068 0.000 0.985 100 R HN 0.655 nan 8.270 nan 0.000 0.489 101 G N 1.773 110.545 108.800 -0.047 0.000 2.162 101 G HA2 -0.349 3.611 3.960 0.000 0.000 0.260 101 G HA3 -0.349 3.611 3.960 0.000 0.000 0.260 101 G C 0.318 175.192 174.900 -0.043 0.000 0.976 101 G CA -0.052 45.003 45.100 -0.075 0.000 0.655 101 G HN 0.346 nan 8.290 nan 0.000 0.533 102 R N 0.617 121.132 120.500 0.025 0.000 4.680 102 R HA 0.280 4.620 4.340 0.000 0.000 0.222 102 R C 1.319 177.668 176.300 0.082 0.000 1.803 102 R CA 0.048 56.190 56.100 0.070 0.000 1.560 102 R CB -0.033 30.376 30.300 0.182 0.000 1.412 102 R HN 0.533 nan 8.270 nan 0.000 0.815 103 E N 1.101 121.356 120.200 0.091 0.000 2.338 103 E HA -0.172 4.179 4.350 0.000 0.000 0.197 103 E C 1.241 177.904 176.600 0.105 0.000 1.007 103 E CA 0.726 57.215 56.400 0.148 0.000 0.849 103 E CB 0.113 29.964 29.700 0.252 0.000 0.774 103 E HN 0.531 nan 8.360 nan 0.000 0.506 104 N N 0.590 119.267 118.700 -0.040 0.000 2.364 104 N HA -0.204 4.536 4.740 0.000 0.000 0.183 104 N C 0.641 176.121 175.510 -0.050 0.000 1.022 104 N CA 1.159 54.107 53.050 -0.170 0.000 0.883 104 N CB -0.356 37.790 38.487 -0.569 0.000 0.965 104 N HN 0.263 nan 8.380 nan 0.000 0.438 105 Y N 0.436 120.848 120.300 0.188 0.000 2.708 105 Y HA 0.305 4.855 4.550 0.001 0.000 0.287 105 Y C 0.548 176.533 175.900 0.141 0.000 1.145 105 Y CA -1.952 56.252 58.100 0.174 0.000 1.249 105 Y CB -0.749 37.806 38.460 0.158 0.000 1.152 105 Y HN 0.054 nan 8.280 nan 0.000 0.532 106 C N 2.298 121.743 119.300 0.241 0.000 2.596 106 C HA 0.091 4.552 4.460 0.000 0.000 0.414 106 C C 1.857 176.946 174.990 0.165 0.000 1.396 106 C CA 1.034 60.163 59.018 0.185 0.000 1.698 106 C CB -0.436 27.401 27.740 0.160 0.000 2.572 106 C HN 0.741 nan 8.230 nan 0.000 0.604 107 T N 3.091 117.730 114.554 0.141 0.000 3.107 107 T HA 0.158 4.509 4.350 0.000 0.000 0.249 107 T C 1.410 176.164 174.700 0.090 0.000 1.096 107 T CA 0.359 62.526 62.100 0.112 0.000 1.012 107 T CB -0.179 68.749 68.868 0.100 0.000 0.977 107 T HN 0.850 nan 8.240 nan 0.000 0.527 108 R N 0.020 120.576 120.500 0.095 0.000 2.316 108 R HA 0.466 4.806 4.340 0.000 0.000 0.201 108 R C 2.607 178.956 176.300 0.081 0.000 0.888 108 R CA 0.688 56.836 56.100 0.080 0.000 1.041 108 R CB -0.238 30.108 30.300 0.077 0.000 1.115 108 R HN 0.421 nan 8.270 nan 0.000 0.559 109 A N 1.957 124.835 122.820 0.096 0.000 1.908 109 A HA -0.148 4.172 4.320 0.000 0.000 0.218 109 A C 2.365 179.997 177.584 0.080 0.000 1.181 109 A CA 1.993 54.090 52.037 0.101 0.000 0.627 109 A CB -0.530 18.543 19.000 0.120 0.000 0.818 109 A HN 0.310 nan 8.150 nan 0.000 0.445 110 A N 0.186 123.046 122.820 0.068 0.000 1.865 110 A HA -0.236 4.084 4.320 0.000 0.000 0.217 110 A C 1.758 179.372 177.584 0.050 0.000 1.191 110 A CA 2.035 54.103 52.037 0.053 0.000 0.623 110 A CB -0.746 18.279 19.000 0.042 0.000 0.826 110 A HN 0.475 nan 8.150 nan 0.000 0.444 111 D N -0.144 120.286 120.400 0.050 0.000 2.218 111 D HA -0.064 4.576 4.640 0.000 0.000 0.204 111 D C 1.623 177.951 176.300 0.047 0.000 0.976 111 D CA 0.855 54.881 54.000 0.044 0.000 0.853 111 D CB -0.245 40.580 40.800 0.041 0.000 0.939 111 D HN 0.480 nan 8.370 nan 0.000 0.481 112 L N -0.531 120.726 121.223 0.056 0.000 2.592 112 L HA 0.200 4.541 4.340 0.000 0.000 0.227 112 L C 1.248 178.156 176.870 0.064 0.000 1.127 112 L CA 0.166 55.041 54.840 0.059 0.000 0.884 112 L CB -0.176 41.923 42.059 0.068 0.000 1.065 112 L HN 0.038 nan 8.230 nan 0.000 0.457 113 G N 1.690 110.528 108.800 0.063 0.000 2.273 113 G HA2 -0.298 3.663 3.960 0.000 0.000 0.280 113 G HA3 -0.298 3.663 3.960 0.000 0.000 0.280 113 G C 0.130 175.078 174.900 0.081 0.000 1.047 113 G CA -0.030 45.109 45.100 0.064 0.000 0.869 113 G HN 0.352 nan 8.290 nan 0.000 0.502 114 I N 1.967 122.596 120.570 0.099 0.000 2.337 114 I HA 0.379 4.550 4.170 0.000 0.000 0.291 114 I C 0.981 177.160 176.117 0.103 0.000 1.046 114 I CA 0.268 61.654 61.300 0.143 0.000 1.324 114 I CB 0.886 38.995 38.000 0.180 0.000 1.409 114 I HN 0.306 nan 8.210 nan 0.000 0.494 115 T N 3.983 118.573 114.554 0.060 0.000 2.908 115 T HA 0.596 4.946 4.350 0.000 0.000 0.290 115 T C -2.773 171.763 174.700 -0.273 0.000 1.034 115 T CA -2.459 59.590 62.100 -0.085 0.000 1.010 115 T CB 1.982 70.771 68.868 -0.131 0.000 1.068 115 T HN 0.104 nan 8.240 nan 0.000 0.481 116 P HA 0.356 nan 4.420 nan 0.000 0.274 116 P C -2.692 174.223 177.300 -0.641 0.000 1.231 116 P CA -1.603 61.083 63.100 -0.691 0.000 0.790 116 P CB -0.615 30.928 31.700 -0.263 0.000 0.951 117 P HA 0.034 nan 4.420 nan 0.000 0.263 117 P C 1.040 178.250 177.300 -0.150 0.000 1.195 117 P CA 1.286 64.145 63.100 -0.401 0.000 0.762 117 P CB -0.074 31.440 31.700 -0.310 0.000 0.799 118 G N 2.708 111.462 108.800 -0.076 0.000 2.225 118 G HA2 -0.252 3.708 3.960 0.000 0.000 0.254 118 G HA3 -0.252 3.708 3.960 0.000 0.000 0.254 118 G C 0.168 175.042 174.900 -0.043 0.000 0.988 118 G CA 0.001 45.117 45.100 0.027 0.000 0.625 118 G HN 0.509 nan 8.290 nan 0.000 0.527 119 L N -0.271 120.798 121.223 -0.256 0.000 3.059 119 L HA 0.603 4.943 4.340 0.000 0.000 0.298 119 L C 1.377 177.646 176.870 -1.001 0.000 1.304 119 L CA 0.383 54.829 54.840 -0.658 0.000 0.855 119 L CB 0.594 42.301 42.059 -0.587 0.000 1.266 119 L HN 0.840 nan 8.230 nan 0.000 0.572 120 G N -1.100 107.399 108.800 -0.502 0.000 2.797 120 G HA2 -0.181 3.780 3.960 0.000 0.000 0.195 120 G HA3 -0.181 3.780 3.960 0.000 0.000 0.195 120 G C 0.169 175.000 174.900 -0.114 0.000 1.026 120 G CA -0.104 44.828 45.100 -0.279 0.000 0.759 120 G HN 0.278 nan 8.290 nan 0.000 0.475 121 S N 1.942 117.549 115.700 -0.154 0.000 2.621 121 S HA 0.725 5.195 4.470 0.000 0.000 0.302 121 S C -2.860 171.709 174.600 -0.052 0.000 1.093 121 S CA -1.116 57.038 58.200 -0.075 0.000 1.017 121 S CB 2.366 65.499 63.200 -0.111 0.000 1.077 121 S HN 0.142 nan 8.310 nan 0.000 0.517 122 P HA 0.165 nan 4.420 nan 0.000 0.264 122 P C 0.123 177.438 177.300 0.026 0.000 1.193 122 P CA 0.210 63.335 63.100 0.042 0.000 0.763 122 P CB 0.111 31.854 31.700 0.072 0.000 0.810 123 G N 1.205 110.028 108.800 0.039 0.000 2.510 123 G HA2 0.300 4.260 3.960 0.000 0.000 0.280 123 G HA3 0.300 4.260 3.960 0.000 0.000 0.280 123 G C 0.822 175.754 174.900 0.054 0.000 1.386 123 G CA -0.199 44.924 45.100 0.038 0.000 1.047 123 G HN 0.448 nan 8.290 nan 0.000 0.527 124 S N -1.654 114.075 115.700 0.048 0.000 2.556 124 S HA 0.138 4.608 4.470 0.000 0.000 0.216 124 S C 1.314 175.934 174.600 0.033 0.000 0.970 124 S CA -0.082 58.143 58.200 0.041 0.000 0.912 124 S CB -0.060 63.158 63.200 0.030 0.000 0.790 124 S HN 0.344 nan 8.310 nan 0.000 0.504 125 M N 2.595 122.222 119.600 0.045 0.000 3.596 125 M HA 0.514 4.994 4.480 0.000 0.000 0.219 125 M C -0.283 176.047 176.300 0.049 0.000 1.471 125 M CA -0.077 55.249 55.300 0.045 0.000 1.644 125 M CB -0.600 32.041 32.600 0.069 0.000 1.083 125 M HN 0.523 nan 8.290 nan 0.000 0.579 126 A N 1.097 123.939 122.820 0.037 0.000 2.601 126 A HA 0.369 4.689 4.320 0.000 0.000 0.291 126 A C 0.131 177.719 177.584 0.008 0.000 1.075 126 A CA -0.723 51.342 52.037 0.046 0.000 0.671 126 A CB 0.959 20.007 19.000 0.079 0.000 1.277 126 A HN 0.628 nan 8.150 nan 0.000 0.417 127 E N -0.797 119.409 120.200 0.011 0.000 2.204 127 E HA -0.068 4.282 4.350 0.000 0.000 0.195 127 E C -0.717 175.649 176.600 -0.389 0.000 0.990 127 E CA 1.579 57.893 56.400 -0.143 0.000 0.821 127 E CB -0.070 29.606 29.700 -0.040 0.000 0.750 127 E HN 0.529 nan 8.360 nan 0.000 0.477 128 Y N -0.654 119.665 120.300 0.030 0.000 2.553 128 Y HA 0.400 4.950 4.550 0.000 0.000 0.347 128 Y C -0.116 175.808 175.900 0.040 0.000 1.019 128 Y CA -1.222 56.896 58.100 0.031 0.000 1.032 128 Y CB 1.663 40.140 38.460 0.028 0.000 1.284 128 Y HN -0.159 nan 8.280 nan 0.000 0.466 129 M N 1.747 121.469 119.600 0.203 0.000 2.575 129 M HA 0.725 5.205 4.480 0.000 0.000 0.284 129 M C -2.141 174.251 176.300 0.153 0.000 1.253 129 M CA -0.861 54.531 55.300 0.154 0.000 0.861 129 M CB 2.513 35.183 32.600 0.117 0.000 1.733 129 M HN 0.339 nan 8.290 nan 0.000 0.462 130 I N 2.491 123.156 120.570 0.157 0.000 2.392 130 I HA 0.555 4.725 4.170 0.000 0.000 0.295 130 I C -0.551 175.708 176.117 0.236 0.000 0.985 130 I CA -0.811 60.583 61.300 0.157 0.000 1.221 130 I CB 1.823 39.909 38.000 0.143 0.000 1.366 130 I HN 0.575 nan 8.210 nan 0.000 0.467 131 V N 5.637 125.644 119.914 0.156 0.000 2.459 131 V HA 0.188 4.308 4.120 0.000 0.000 0.295 131 V C 0.938 176.953 176.094 -0.133 0.000 1.029 131 V CA -0.652 61.729 62.300 0.135 0.000 0.874 131 V CB 1.804 33.676 31.823 0.081 0.000 0.985 131 V HN 0.799 nan 8.190 nan 0.000 0.438 132 D N 2.029 122.099 120.400 -0.551 0.000 2.264 132 D HA -0.045 4.595 4.640 0.000 0.000 0.208 132 D C 0.735 176.815 176.300 -0.366 0.000 0.966 132 D CA 1.038 54.747 54.000 -0.485 0.000 0.864 132 D CB 0.559 40.905 40.800 -0.757 0.000 0.933 132 D HN 0.490 nan 8.370 nan 0.000 0.499 133 S N -2.221 113.231 115.700 -0.412 0.000 2.552 133 S HA 0.536 5.006 4.470 0.000 0.000 0.272 133 S C 0.276 174.696 174.600 -0.299 0.000 1.150 133 S CA -0.121 57.867 58.200 -0.353 0.000 0.849 133 S CB 1.196 64.104 63.200 -0.485 0.000 1.113 133 S HN 0.110 nan 8.310 nan 0.000 0.458 134 A N 3.363 126.081 122.820 -0.170 0.000 1.940 134 A HA -0.083 4.238 4.320 0.000 0.000 0.219 134 A C 1.941 179.515 177.584 -0.016 0.000 1.176 134 A CA 1.833 53.855 52.037 -0.025 0.000 0.631 134 A CB -0.830 18.258 19.000 0.147 0.000 0.814 134 A HN 0.963 nan 8.150 nan 0.000 0.446 135 R N -0.810 119.584 120.500 -0.175 0.000 2.341 135 R HA -0.094 4.247 4.340 0.000 0.000 0.213 135 R C 0.519 176.714 176.300 -0.176 0.000 1.082 135 R CA 1.695 57.681 56.100 -0.190 0.000 1.017 135 R CB -0.762 29.374 30.300 -0.273 0.000 0.860 135 R HN 0.731 nan 8.270 nan 0.000 0.473 136 H N -0.066 118.936 119.070 -0.114 0.000 2.505 136 H HA 0.330 4.886 4.556 0.000 0.000 0.289 136 H C -0.394 174.940 175.328 0.010 0.000 1.052 136 H CA -0.610 55.419 56.048 -0.031 0.000 1.156 136 H CB 0.432 30.110 29.762 -0.139 0.000 1.507 136 H HN 0.017 nan 8.280 nan 0.000 0.548 137 L N 1.413 122.653 121.223 0.029 0.000 2.346 137 L HA 0.489 4.829 4.340 0.000 0.000 0.276 137 L C -0.779 176.142 176.870 0.085 0.000 1.006 137 L CA -0.992 53.795 54.840 -0.089 0.000 0.817 137 L CB 2.665 44.355 42.059 -0.615 0.000 1.272 137 L HN -0.043 nan 8.230 nan 0.000 0.421 138 V N 3.658 123.625 119.914 0.087 0.000 2.588 138 V HA 0.403 4.523 4.120 0.000 0.000 0.304 138 V C -2.261 173.919 176.094 0.142 0.000 1.042 138 V CA -1.807 60.576 62.300 0.139 0.000 0.877 138 V CB 2.376 34.247 31.823 0.080 0.000 0.996 138 V HN 0.568 nan 8.190 nan 0.000 0.425 139 P HA 0.280 nan 4.420 nan 0.000 0.271 139 P C 0.560 177.908 177.300 0.081 0.000 1.216 139 P CA 0.052 63.251 63.100 0.164 0.000 0.771 139 P CB 0.520 32.304 31.700 0.141 0.000 0.864 140 I N -0.883 119.724 120.570 0.062 0.000 4.139 140 I HA 0.355 4.525 4.170 0.000 0.000 0.335 140 I C 1.068 177.201 176.117 0.027 0.000 1.327 140 I CA -0.010 61.311 61.300 0.035 0.000 1.112 140 I CB -0.276 37.739 38.000 0.026 0.000 1.058 140 I HN 0.493 nan 8.210 nan 0.000 0.396 141 G N 3.765 112.586 108.800 0.035 0.000 2.583 141 G HA2 -0.416 3.545 3.960 0.000 0.000 0.292 141 G HA3 -0.416 3.545 3.960 0.000 0.000 0.292 141 G C 0.283 175.194 174.900 0.019 0.000 1.203 141 G CA 0.815 45.930 45.100 0.025 0.000 0.987 141 G HN 0.716 nan 8.290 nan 0.000 0.554 142 D N 1.016 121.423 120.400 0.012 0.000 2.370 142 D HA 0.253 4.894 4.640 0.000 0.000 0.230 142 D C 1.189 177.491 176.300 0.004 0.000 1.143 142 D CA -0.256 53.748 54.000 0.007 0.000 0.834 142 D CB -0.427 40.376 40.800 0.005 0.000 0.944 142 D HN 0.585 nan 8.370 nan 0.000 0.504 143 L N 0.970 122.196 121.223 0.005 0.000 2.525 143 L HA 0.005 4.345 4.340 0.000 0.000 0.278 143 L C 0.682 177.552 176.870 -0.000 0.000 1.218 143 L CA -0.142 54.700 54.840 0.002 0.000 0.878 143 L CB 0.268 42.330 42.059 0.004 0.000 1.127 143 L HN 0.026 nan 8.230 nan 0.000 0.492 144 D N 5.126 125.524 120.400 -0.004 0.000 2.434 144 D HA 0.017 4.657 4.640 0.000 0.000 0.252 144 D C -1.666 174.630 176.300 -0.006 0.000 1.185 144 D CA -1.189 52.806 54.000 -0.008 0.000 0.886 144 D CB 1.177 41.970 40.800 -0.013 0.000 1.148 144 D HN 0.184 nan 8.370 nan 0.000 0.483 145 P HA -0.142 nan 4.420 nan 0.000 0.217 145 P C 1.551 178.847 177.300 -0.007 0.000 1.150 145 P CA 0.385 63.481 63.100 -0.006 0.000 0.832 145 P CB 0.206 31.900 31.700 -0.011 0.000 0.787 146 V N 0.410 120.316 119.914 -0.012 0.000 2.332 146 V HA -0.260 3.860 4.120 0.000 0.000 0.248 146 V C 2.382 178.474 176.094 -0.002 0.000 1.055 146 V CA 2.413 64.706 62.300 -0.012 0.000 1.038 146 V CB -1.693 30.116 31.823 -0.024 0.000 0.651 146 V HN 0.127 nan 8.190 nan 0.000 0.450 147 A N -0.948 121.870 122.820 -0.002 0.000 2.169 147 A HA 0.333 4.653 4.320 0.000 0.000 0.212 147 A C 2.216 179.806 177.584 0.011 0.000 1.153 147 A CA 1.203 53.245 52.037 0.008 0.000 0.756 147 A CB -0.302 18.700 19.000 0.003 0.000 0.813 147 A HN 0.521 nan 8.150 nan 0.000 0.471 148 A N -0.157 122.667 122.820 0.007 0.000 1.935 148 A HA 0.381 4.702 4.320 0.000 0.000 0.214 148 A C 2.390 179.982 177.584 0.013 0.000 1.178 148 A CA 1.315 53.358 52.037 0.008 0.000 0.640 148 A CB -0.796 18.209 19.000 0.007 0.000 0.825 148 A HN 0.860 nan 8.150 nan 0.000 0.447 149 A N 0.859 123.686 122.820 0.011 0.000 1.873 149 A HA -0.107 4.213 4.320 0.000 0.000 0.218 149 A C 0.109 177.704 177.584 0.018 0.000 1.193 149 A CA 2.104 54.149 52.037 0.012 0.000 0.629 149 A CB -1.792 17.209 19.000 0.003 0.000 0.826 149 A HN 0.432 nan 8.150 nan 0.000 0.447 150 P HA -0.103 nan 4.420 nan 0.000 0.221 150 P C 1.244 178.560 177.300 0.025 0.000 1.145 150 P CA 0.691 63.804 63.100 0.021 0.000 0.795 150 P CB -0.190 31.533 31.700 0.038 0.000 0.775 151 L N -0.832 120.405 121.223 0.023 0.000 2.187 151 L HA -0.163 4.178 4.340 0.000 0.000 0.213 151 L C 2.234 179.138 176.870 0.056 0.000 1.100 151 L CA 2.100 56.953 54.840 0.022 0.000 0.765 151 L CB -1.748 40.316 42.059 0.007 0.000 0.904 151 L HN 0.162 nan 8.230 nan 0.000 0.437 152 T N -5.102 109.500 114.554 0.080 0.000 3.113 152 T HA -0.104 4.246 4.350 0.000 0.000 0.263 152 T C 1.099 175.978 174.700 0.298 0.000 1.143 152 T CA 1.210 63.393 62.100 0.139 0.000 1.090 152 T CB 0.186 69.127 68.868 0.122 0.000 0.922 152 T HN 0.352 nan 8.240 nan 0.000 0.521 153 D N 0.006 120.530 120.400 0.208 0.000 2.574 153 D HA 0.291 4.931 4.640 0.000 0.000 0.166 153 D C 2.026 178.357 176.300 0.052 0.000 1.445 153 D CA 0.564 54.667 54.000 0.173 0.000 1.453 153 D CB -0.499 40.333 40.800 0.054 0.000 1.814 153 D HN 0.194 nan 8.370 nan 0.000 0.327 154 A N 0.697 123.524 122.820 0.012 0.000 2.032 154 A HA 0.103 4.423 4.320 0.000 0.000 0.221 154 A C 2.008 179.566 177.584 -0.043 0.000 1.165 154 A CA 2.599 54.619 52.037 -0.028 0.000 0.645 154 A CB -0.873 18.119 19.000 -0.014 0.000 0.807 154 A HN 0.366 nan 8.150 nan 0.000 0.453 155 G N -0.882 107.921 108.800 0.006 0.000 2.497 155 G HA2 0.130 4.090 3.960 0.000 0.000 0.210 155 G HA3 0.130 4.090 3.960 0.000 0.000 0.210 155 G C 1.380 176.341 174.900 0.103 0.000 1.177 155 G CA 0.692 45.803 45.100 0.019 0.000 0.822 155 G HN 0.420 nan 8.290 nan 0.000 0.550 156 L N 1.384 122.685 121.223 0.130 0.000 2.042 156 L HA 0.001 4.342 4.340 0.000 0.000 0.210 156 L C 2.765 179.806 176.870 0.285 0.000 1.076 156 L CA 2.539 57.498 54.840 0.198 0.000 0.749 156 L CB -0.942 41.246 42.059 0.214 0.000 0.893 156 L HN 0.185 nan 8.230 nan 0.000 0.432 157 T N 0.390 115.088 114.554 0.240 0.000 2.701 157 T HA -0.048 4.303 4.350 0.000 0.000 0.263 157 T C -0.425 174.451 174.700 0.294 0.000 1.040 157 T CA 1.779 64.025 62.100 0.243 0.000 1.147 157 T CB -0.998 67.931 68.868 0.102 0.000 0.865 157 T HN 0.292 nan 8.240 nan 0.000 0.426 158 P HA -0.071 nan 4.420 nan 0.000 0.217 158 P C 1.005 178.397 177.300 0.154 0.000 1.150 158 P CA 0.864 64.115 63.100 0.251 0.000 0.832 158 P CB -0.115 31.599 31.700 0.024 0.000 0.787 159 Y N -0.531 119.811 120.300 0.070 0.000 2.165 159 Y HA -0.292 4.259 4.550 0.000 0.000 0.286 159 Y C 2.707 178.671 175.900 0.106 0.000 1.155 159 Y CA 1.980 60.113 58.100 0.054 0.000 1.164 159 Y CB -0.723 37.776 38.460 0.065 0.000 0.978 159 Y HN 0.023 nan 8.280 nan 0.000 0.513 160 H N -0.326 118.905 119.070 0.270 0.000 2.357 160 H HA -0.063 4.494 4.556 0.000 0.000 0.301 160 H C 2.141 177.566 175.328 0.161 0.000 1.082 160 H CA 1.622 57.802 56.048 0.220 0.000 1.342 160 H CB -0.466 29.431 29.762 0.225 0.000 1.389 160 H HN 0.341 nan 8.280 nan 0.000 0.511 161 A N 0.692 123.569 122.820 0.095 0.000 1.908 161 A HA -0.125 4.195 4.320 0.000 0.000 0.218 161 A C 2.567 180.216 177.584 0.108 0.000 1.181 161 A CA 1.798 53.905 52.037 0.116 0.000 0.627 161 A CB -0.886 18.283 19.000 0.281 0.000 0.818 161 A HN 0.520 nan 8.150 nan 0.000 0.445 162 I N -0.323 120.170 120.570 -0.128 0.000 2.252 162 I HA -0.196 3.974 4.170 0.000 0.000 0.245 162 I C 2.587 178.607 176.117 -0.160 0.000 1.102 162 I CA 1.343 62.480 61.300 -0.271 0.000 1.385 162 I CB -0.221 37.472 38.000 -0.511 0.000 1.064 162 I HN 0.209 nan 8.210 nan 0.000 0.414 163 S N 0.501 116.056 115.700 -0.242 0.000 2.400 163 S HA -0.159 4.312 4.470 0.000 0.000 0.232 163 S C 1.986 176.512 174.600 -0.123 0.000 1.025 163 S CA 1.110 59.193 58.200 -0.195 0.000 0.993 163 S CB -0.308 62.813 63.200 -0.132 0.000 0.808 163 S HN 0.385 nan 8.310 nan 0.000 0.478 164 R N 0.733 121.135 120.500 -0.163 0.000 2.152 164 R HA -0.058 4.282 4.340 0.000 0.000 0.232 164 R C 1.450 177.651 176.300 -0.165 0.000 1.117 164 R CA 1.512 57.519 56.100 -0.155 0.000 0.981 164 R CB -0.253 29.940 30.300 -0.178 0.000 0.870 164 R HN 0.493 nan 8.270 nan 0.000 0.451 165 V N -2.426 117.393 119.914 -0.157 0.000 3.078 165 V HA 0.139 4.259 4.120 0.000 0.000 0.344 165 V C 1.161 177.221 176.094 -0.057 0.000 1.409 165 V CA -0.250 61.948 62.300 -0.170 0.000 1.146 165 V CB 0.416 32.032 31.823 -0.345 0.000 1.126 165 V HN 0.009 nan 8.190 nan 0.000 0.513 166 L N 1.868 123.061 121.223 -0.050 0.000 2.079 166 L HA 0.117 4.458 4.340 0.000 0.000 0.210 166 L C -0.261 176.597 176.870 -0.020 0.000 1.081 166 L CA 2.370 57.188 54.840 -0.037 0.000 0.752 166 L CB -1.438 40.578 42.059 -0.071 0.000 0.896 166 L HN 0.299 nan 8.230 nan 0.000 0.433 167 P HA -0.129 nan 4.420 nan 0.000 0.225 167 P C 1.915 179.210 177.300 -0.009 0.000 1.148 167 P CA 1.174 64.265 63.100 -0.014 0.000 0.779 167 P CB -0.015 31.675 31.700 -0.017 0.000 0.780 168 L N -1.748 119.468 121.223 -0.011 0.000 2.313 168 L HA -0.014 4.326 4.340 0.000 0.000 0.214 168 L C 1.166 178.046 176.870 0.017 0.000 1.119 168 L CA 0.579 55.419 54.840 -0.001 0.000 0.809 168 L CB -0.435 41.619 42.059 -0.007 0.000 0.933 168 L HN -0.024 nan 8.230 nan 0.000 0.449 169 L N 0.823 122.060 121.223 0.025 0.000 2.719 169 L HA 0.271 4.611 4.340 0.000 0.000 0.236 169 L C 0.907 177.791 176.870 0.023 0.000 1.285 169 L CA -0.592 54.271 54.840 0.039 0.000 1.222 169 L CB -0.330 41.765 42.059 0.059 0.000 1.493 169 L HN 0.011 nan 8.230 nan 0.000 0.415 170 G N 0.724 109.535 108.800 0.018 0.000 2.557 170 G HA2 0.427 4.388 3.960 0.000 0.000 0.292 170 G HA3 0.427 4.388 3.960 0.000 0.000 0.292 170 G C -2.631 172.279 174.900 0.016 0.000 1.237 170 G CA -1.303 43.806 45.100 0.014 0.000 0.978 170 G HN 0.111 nan 8.290 nan 0.000 0.498 171 P HA 0.219 nan 4.420 nan 0.000 0.264 171 P C 0.848 178.156 177.300 0.014 0.000 1.193 171 P CA 1.504 64.612 63.100 0.014 0.000 0.763 171 P CB 1.010 32.716 31.700 0.011 0.000 0.810 172 G N 1.682 110.491 108.800 0.015 0.000 2.232 172 G HA2 -0.225 3.735 3.960 0.000 0.000 0.226 172 G HA3 -0.225 3.735 3.960 0.000 0.000 0.226 172 G C 0.385 175.295 174.900 0.017 0.000 0.996 172 G CA 0.206 45.315 45.100 0.014 0.000 0.626 172 G HN 0.790 nan 8.290 nan 0.000 0.509 173 S N -0.081 115.631 115.700 0.021 0.000 2.614 173 S HA 0.700 5.170 4.470 0.000 0.000 0.265 173 S C -0.071 174.548 174.600 0.032 0.000 1.303 173 S CA 0.672 58.888 58.200 0.026 0.000 1.000 173 S CB 1.985 65.204 63.200 0.032 0.000 0.935 173 S HN 0.660 nan 8.310 nan 0.000 0.551 174 T N 1.355 115.930 114.554 0.035 0.000 2.848 174 T HA 0.710 5.060 4.350 0.000 0.000 0.285 174 T C -0.560 174.179 174.700 0.064 0.000 0.995 174 T CA -0.440 61.685 62.100 0.042 0.000 0.970 174 T CB 1.420 70.304 68.868 0.027 0.000 0.976 174 T HN 1.006 nan 8.240 nan 0.000 0.441 175 A N 2.973 125.853 122.820 0.101 0.000 2.303 175 A HA 0.739 5.059 4.320 0.000 0.000 0.320 175 A C -0.298 177.377 177.584 0.152 0.000 1.192 175 A CA -0.604 51.537 52.037 0.174 0.000 0.821 175 A CB 0.697 19.873 19.000 0.293 0.000 1.188 175 A HN 0.682 nan 8.150 nan 0.000 0.492 176 V N 3.249 123.236 119.914 0.122 0.000 2.407 176 V HA 0.320 4.440 4.120 0.000 0.000 0.278 176 V C -0.122 176.081 176.094 0.180 0.000 1.037 176 V CA -0.347 62.013 62.300 0.101 0.000 0.900 176 V CB 1.450 33.288 31.823 0.025 0.000 0.983 176 V HN 0.598 nan 8.190 nan 0.000 0.459 177 V N 6.925 126.955 119.914 0.193 0.000 2.334 177 V HA 0.439 4.559 4.120 0.000 0.000 0.281 177 V C -0.036 176.185 176.094 0.211 0.000 1.016 177 V CA -0.310 62.159 62.300 0.281 0.000 0.832 177 V CB 1.395 33.398 31.823 0.299 0.000 0.999 177 V HN 0.654 nan 8.190 nan 0.000 0.439 178 I N 4.650 125.333 120.570 0.189 0.000 2.304 178 I HA 0.670 4.841 4.170 0.000 0.000 0.291 178 I C 0.789 177.034 176.117 0.213 0.000 1.018 178 I CA -0.163 61.217 61.300 0.132 0.000 1.260 178 I CB 1.237 39.261 38.000 0.040 0.000 1.390 178 I HN 0.824 nan 8.210 nan 0.000 0.475 179 G N 4.521 113.416 108.800 0.158 0.000 3.251 179 G HA2 -0.096 3.864 3.960 0.000 0.000 0.680 179 G HA3 -0.096 3.864 3.960 0.000 0.000 0.680 179 G C -0.756 174.218 174.900 0.124 0.000 1.129 179 G CA -1.028 44.157 45.100 0.142 0.000 0.994 179 G HN 0.441 nan 8.290 nan 0.000 0.450 180 V N 3.334 123.287 119.914 0.064 0.000 2.306 180 V HA 0.647 4.767 4.120 0.000 0.000 0.286 180 V C 1.359 177.457 176.094 0.007 0.000 1.404 180 V CA 0.695 63.015 62.300 0.032 0.000 1.467 180 V CB 0.043 31.879 31.823 0.021 0.000 1.459 180 V HN 1.190 nan 8.190 nan 0.000 0.518 181 G N 0.820 109.627 108.800 0.012 0.000 3.039 181 G HA2 0.524 4.484 3.960 0.000 0.000 0.159 181 G HA3 0.524 4.484 3.960 0.000 0.000 0.159 181 G C 1.132 176.070 174.900 0.063 0.000 1.284 181 G CA 0.228 45.334 45.100 0.011 0.000 0.996 181 G HN 0.437 nan 8.290 nan 0.000 0.592 182 G N -0.204 108.635 108.800 0.066 0.000 2.553 182 G HA2 -0.179 3.781 3.960 0.000 0.000 0.218 182 G HA3 -0.179 3.781 3.960 0.000 0.000 0.218 182 G C 1.726 176.672 174.900 0.076 0.000 1.195 182 G CA 1.377 46.551 45.100 0.123 0.000 0.779 182 G HN 0.289 nan 8.290 nan 0.000 0.577 183 L N 1.210 122.376 121.223 -0.094 0.000 2.044 183 L HA 0.191 4.531 4.340 0.000 0.000 0.205 183 L C 3.183 179.686 176.870 -0.612 0.000 1.075 183 L CA 1.742 56.380 54.840 -0.336 0.000 0.747 183 L CB -1.037 40.794 42.059 -0.380 0.000 0.903 183 L HN 0.262 nan 8.230 nan 0.000 0.435 184 G N -0.814 107.647 108.800 -0.566 0.000 2.446 184 G HA2 -0.339 3.622 3.960 0.000 0.000 0.217 184 G HA3 -0.339 3.622 3.960 0.000 0.000 0.217 184 G C 1.558 176.319 174.900 -0.232 0.000 1.168 184 G CA 1.159 45.960 45.100 -0.498 0.000 0.771 184 G HN 0.629 nan 8.290 nan 0.000 0.551 185 H N 0.227 119.172 119.070 -0.209 0.000 2.491 185 H HA 0.062 4.618 4.556 0.001 0.000 0.290 185 H C 2.107 177.356 175.328 -0.131 0.000 1.050 185 H CA 1.355 57.309 56.048 -0.156 0.000 1.309 185 H CB -0.365 29.292 29.762 -0.175 0.000 1.392 185 H HN 0.254 nan 8.280 nan 0.000 0.554 186 V N 0.914 120.458 119.914 -0.616 0.000 2.599 186 V HA 0.015 4.135 4.120 0.000 0.000 0.245 186 V C 3.049 178.986 176.094 -0.262 0.000 1.046 186 V CA 1.124 63.142 62.300 -0.470 0.000 1.065 186 V CB -0.755 30.838 31.823 -0.382 0.000 0.703 186 V HN 0.596 nan 8.190 nan 0.000 0.464 187 G N 0.533 109.153 108.800 -0.300 0.000 2.440 187 G HA2 -0.225 3.735 3.960 0.000 0.000 0.218 187 G HA3 -0.225 3.735 3.960 0.000 0.000 0.218 187 G C 1.583 176.418 174.900 -0.108 0.000 1.154 187 G CA 1.033 46.011 45.100 -0.203 0.000 0.767 187 G HN 0.473 nan 8.290 nan 0.000 0.552 188 I N 0.353 120.872 120.570 -0.084 0.000 2.208 188 I HA -0.258 3.912 4.170 0.000 0.000 0.245 188 I C 3.012 179.106 176.117 -0.039 0.000 1.097 188 I CA 1.390 62.672 61.300 -0.030 0.000 1.363 188 I CB -0.207 37.787 38.000 -0.011 0.000 1.051 188 I HN 0.274 nan 8.210 nan 0.000 0.413 189 Q N 0.238 120.000 119.800 -0.062 0.000 2.187 189 Q HA -0.080 4.260 4.340 0.000 0.000 0.199 189 Q C 2.320 178.305 176.000 -0.025 0.000 0.957 189 Q CA 1.105 56.885 55.803 -0.038 0.000 0.857 189 Q CB 0.032 28.741 28.738 -0.048 0.000 0.929 189 Q HN 0.524 nan 8.270 nan 0.000 0.453 190 I N 0.694 121.242 120.570 -0.037 0.000 2.179 190 I HA -0.301 3.869 4.170 0.000 0.000 0.242 190 I C 2.121 178.207 176.117 -0.051 0.000 1.088 190 I CA 1.145 62.437 61.300 -0.013 0.000 1.357 190 I CB -0.226 37.773 38.000 -0.002 0.000 1.051 190 I HN 0.162 nan 8.210 nan 0.000 0.409 191 L N 0.100 121.275 121.223 -0.080 0.000 2.013 191 L HA -0.252 4.088 4.340 0.000 0.000 0.212 191 L C 2.774 179.629 176.870 -0.025 0.000 1.073 191 L CA 1.310 56.109 54.840 -0.067 0.000 0.753 191 L CB -0.636 41.395 42.059 -0.047 0.000 0.890 191 L HN 0.213 nan 8.230 nan 0.000 0.432 192 R N -0.171 120.322 120.500 -0.011 0.000 2.120 192 R HA -0.070 4.270 4.340 0.000 0.000 0.234 192 R C 2.192 178.495 176.300 0.005 0.000 1.123 192 R CA 1.431 57.532 56.100 0.002 0.000 0.975 192 R CB -0.895 29.409 30.300 0.007 0.000 0.866 192 R HN 0.407 nan 8.270 nan 0.000 0.446 193 A N 0.556 123.380 122.820 0.007 0.000 1.975 193 A HA -0.038 4.283 4.320 0.000 0.000 0.215 193 A C 2.015 179.611 177.584 0.019 0.000 1.170 193 A CA 1.273 53.322 52.037 0.019 0.000 0.656 193 A CB -0.024 18.997 19.000 0.035 0.000 0.821 193 A HN 0.191 nan 8.150 nan 0.000 0.449 194 V N -2.545 117.370 119.914 0.001 0.000 3.578 194 V HA 0.394 4.514 4.120 0.000 0.000 0.290 194 V C 0.400 176.482 176.094 -0.020 0.000 1.376 194 V CA 0.776 63.071 62.300 -0.008 0.000 1.083 194 V CB -0.783 31.014 31.823 -0.043 0.000 0.911 194 V HN 0.709 nan 8.190 nan 0.000 0.433 195 S N -0.630 115.062 115.700 -0.014 0.000 2.671 195 S HA 0.832 5.302 4.470 0.000 0.000 0.277 195 S C 0.143 174.746 174.600 0.005 0.000 1.165 195 S CA -0.014 58.182 58.200 -0.005 0.000 0.822 195 S CB 1.549 64.745 63.200 -0.007 0.000 1.150 195 S HN 1.094 nan 8.310 nan 0.000 0.479 196 A N 0.137 122.963 122.820 0.011 0.000 2.460 196 A HA 0.765 5.086 4.320 0.000 0.000 0.258 196 A C 0.960 178.557 177.584 0.020 0.000 1.300 196 A CA 0.098 52.143 52.037 0.014 0.000 0.913 196 A CB -1.028 17.980 19.000 0.013 0.000 1.031 196 A HN 1.491 nan 8.150 nan 0.000 0.512 197 A N 0.542 123.378 122.820 0.026 0.000 2.498 197 A HA 0.392 4.712 4.320 0.000 0.000 0.239 197 A C 0.689 178.294 177.584 0.036 0.000 1.068 197 A CA -0.234 51.826 52.037 0.038 0.000 0.766 197 A CB -0.086 18.951 19.000 0.061 0.000 1.003 197 A HN 0.614 nan 8.150 nan 0.000 0.497 198 R N 2.113 122.635 120.500 0.037 0.000 2.347 198 R HA 0.385 4.726 4.340 0.000 0.000 0.304 198 R C -1.211 175.117 176.300 0.047 0.000 1.072 198 R CA -0.184 55.937 56.100 0.035 0.000 0.980 198 R CB 0.300 30.618 30.300 0.029 0.000 0.986 198 R HN 0.440 nan 8.270 nan 0.000 0.448 199 V N 7.434 127.376 119.914 0.046 0.000 2.350 199 V HA 0.316 4.436 4.120 0.000 0.000 0.276 199 V C 0.214 176.340 176.094 0.054 0.000 1.028 199 V CA -0.537 61.799 62.300 0.060 0.000 0.860 199 V CB 1.293 33.148 31.823 0.054 0.000 0.990 199 V HN 0.692 nan 8.190 nan 0.000 0.453 200 I N 4.509 125.116 120.570 0.062 0.000 2.339 200 I HA 0.669 4.840 4.170 0.000 0.000 0.290 200 I C 0.472 176.627 176.117 0.064 0.000 0.994 200 I CA -0.325 61.006 61.300 0.051 0.000 1.191 200 I CB 1.656 39.680 38.000 0.039 0.000 1.343 200 I HN 0.660 nan 8.210 nan 0.000 0.458 201 A N 6.576 129.429 122.820 0.055 0.000 2.312 201 A HA 0.845 5.165 4.320 0.000 0.000 0.328 201 A C -0.643 176.971 177.584 0.051 0.000 1.158 201 A CA -0.469 51.607 52.037 0.064 0.000 0.821 201 A CB 1.289 20.321 19.000 0.054 0.000 1.170 201 A HN 0.464 nan 8.150 nan 0.000 0.490 202 V N 2.436 122.385 119.914 0.059 0.000 2.638 202 V HA 0.582 4.703 4.120 0.000 0.000 0.306 202 V C -0.800 175.320 176.094 0.044 0.000 1.052 202 V CA -0.565 61.760 62.300 0.041 0.000 0.885 202 V CB 1.779 33.622 31.823 0.033 0.000 0.999 202 V HN 1.020 nan 8.190 nan 0.000 0.424 203 D N 2.134 122.551 120.400 0.030 0.000 2.599 203 D HA 0.393 5.034 4.640 0.000 0.000 0.252 203 D C 0.441 176.752 176.300 0.018 0.000 1.232 203 D CA -0.571 53.446 54.000 0.028 0.000 0.819 203 D CB 2.803 43.618 40.800 0.026 0.000 1.401 203 D HN 0.334 nan 8.370 nan 0.000 0.429 204 L N 0.317 121.551 121.223 0.018 0.000 2.217 204 L HA -0.013 4.327 4.340 0.000 0.000 0.211 204 L C 0.655 177.533 176.870 0.013 0.000 1.107 204 L CA 0.899 55.748 54.840 0.014 0.000 0.783 204 L CB -0.020 42.050 42.059 0.017 0.000 0.919 204 L HN 0.281 nan 8.230 nan 0.000 0.442 205 D N -1.002 119.406 120.400 0.014 0.000 2.308 205 D HA 0.078 4.718 4.640 0.000 0.000 0.242 205 D C 0.488 176.793 176.300 0.008 0.000 1.059 205 D CA -0.413 53.593 54.000 0.011 0.000 0.830 205 D CB 1.358 42.165 40.800 0.012 0.000 1.161 205 D HN -0.137 nan 8.370 nan 0.000 0.494 206 D N 2.246 122.650 120.400 0.007 0.000 2.158 206 D HA -0.193 4.447 4.640 0.000 0.000 0.197 206 D C 1.119 177.421 176.300 0.002 0.000 0.995 206 D CA 1.070 55.073 54.000 0.005 0.000 0.846 206 D CB 0.094 40.898 40.800 0.005 0.000 0.941 206 D HN 0.615 nan 8.370 nan 0.000 0.456 207 D N -0.337 120.064 120.400 0.001 0.000 2.178 207 D HA -0.106 4.535 4.640 0.000 0.000 0.202 207 D C 1.868 178.160 176.300 -0.012 0.000 0.974 207 D CA 0.750 54.748 54.000 -0.003 0.000 0.841 207 D CB 0.273 41.072 40.800 -0.001 0.000 0.953 207 D HN -0.084 nan 8.370 nan 0.000 0.478 208 R N -0.082 120.411 120.500 -0.011 0.000 2.090 208 R HA 0.031 4.371 4.340 0.000 0.000 0.228 208 R C 2.423 178.715 176.300 -0.013 0.000 1.110 208 R CA 0.364 56.452 56.100 -0.019 0.000 0.973 208 R CB -0.821 29.474 30.300 -0.007 0.000 0.869 208 R HN 0.360 nan 8.270 nan 0.000 0.440 209 L N 0.360 121.581 121.223 -0.002 0.000 2.131 209 L HA -0.106 4.235 4.340 0.000 0.000 0.210 209 L C 2.565 179.434 176.870 -0.002 0.000 1.092 209 L CA 1.248 56.089 54.840 0.003 0.000 0.759 209 L CB -0.659 41.405 42.059 0.007 0.000 0.903 209 L HN 0.126 nan 8.230 nan 0.000 0.435 210 A N 0.194 123.010 122.820 -0.005 0.000 1.898 210 A HA -0.214 4.106 4.320 0.000 0.000 0.216 210 A C 2.208 179.782 177.584 -0.016 0.000 1.181 210 A CA 1.489 53.523 52.037 -0.004 0.000 0.620 210 A CB -0.653 18.347 19.000 -0.000 0.000 0.819 210 A HN 0.310 nan 8.150 nan 0.000 0.442 211 L N 0.034 121.233 121.223 -0.041 0.000 2.042 211 L HA -0.146 4.195 4.340 0.000 0.000 0.210 211 L C 2.645 179.469 176.870 -0.077 0.000 1.076 211 L CA 2.322 57.104 54.840 -0.098 0.000 0.749 211 L CB -0.904 41.062 42.059 -0.155 0.000 0.893 211 L HN 0.362 nan 8.230 nan 0.000 0.432 212 A N -0.391 122.407 122.820 -0.036 0.000 1.908 212 A HA -0.245 4.075 4.320 0.000 0.000 0.218 212 A C 2.418 180.002 177.584 -0.000 0.000 1.181 212 A CA 1.993 54.025 52.037 -0.009 0.000 0.627 212 A CB -0.572 18.434 19.000 0.010 0.000 0.818 212 A HN 0.544 nan 8.150 nan 0.000 0.445 213 R N -0.495 120.007 120.500 0.002 0.000 2.075 213 R HA -0.126 4.215 4.340 0.000 0.000 0.232 213 R C 2.091 178.401 176.300 0.016 0.000 1.126 213 R CA 1.519 57.625 56.100 0.011 0.000 0.963 213 R CB -0.370 29.937 30.300 0.012 0.000 0.858 213 R HN 0.685 nan 8.270 nan 0.000 0.435 214 E N 0.360 120.568 120.200 0.013 0.000 2.160 214 E HA -0.150 4.200 4.350 0.000 0.000 0.195 214 E C 1.607 178.240 176.600 0.054 0.000 0.991 214 E CA 1.620 58.044 56.400 0.040 0.000 0.810 214 E CB 0.082 29.817 29.700 0.057 0.000 0.742 214 E HN 0.288 nan 8.360 nan 0.000 0.466 215 V N -3.660 116.269 119.914 0.025 0.000 3.444 215 V HA 0.494 4.614 4.120 0.000 0.000 0.308 215 V C 1.005 177.115 176.094 0.026 0.000 1.371 215 V CA 0.327 62.651 62.300 0.040 0.000 1.141 215 V CB 0.141 31.979 31.823 0.024 0.000 1.037 215 V HN 0.264 nan 8.190 nan 0.000 0.433 216 G N -0.401 108.413 108.800 0.023 0.000 2.175 216 G HA2 0.028 3.988 3.960 0.000 0.000 0.182 216 G HA3 0.028 3.988 3.960 0.000 0.000 0.182 216 G C 0.385 175.297 174.900 0.020 0.000 1.003 216 G CA -0.017 45.095 45.100 0.021 0.000 0.666 216 G HN 1.561 nan 8.290 nan 0.000 0.506 217 A N 0.346 123.178 122.820 0.020 0.000 2.531 217 A HA 0.483 4.803 4.320 0.000 0.000 0.236 217 A C 1.223 178.821 177.584 0.023 0.000 1.062 217 A CA 0.982 53.034 52.037 0.025 0.000 0.760 217 A CB 0.274 19.290 19.000 0.027 0.000 0.995 217 A HN 0.247 nan 8.150 nan 0.000 0.501 218 D N 0.565 120.980 120.400 0.026 0.000 2.249 218 D HA 0.256 4.896 4.640 0.000 0.000 0.205 218 D C 0.705 177.017 176.300 0.021 0.000 0.962 218 D CA 1.712 55.726 54.000 0.022 0.000 0.860 218 D CB 0.243 41.057 40.800 0.023 0.000 0.955 218 D HN 0.711 nan 8.370 nan 0.000 0.505 219 A N -0.126 122.708 122.820 0.023 0.000 2.609 219 A HA 0.724 5.044 4.320 0.000 0.000 0.291 219 A C -1.637 175.960 177.584 0.022 0.000 1.096 219 A CA -0.333 51.716 52.037 0.020 0.000 0.684 219 A CB 1.956 20.967 19.000 0.019 0.000 1.282 219 A HN 0.045 nan 8.150 nan 0.000 0.412 220 A N -0.013 122.818 122.820 0.019 0.000 2.455 220 A HA 0.773 5.093 4.320 0.000 0.000 0.300 220 A C -1.462 176.132 177.584 0.016 0.000 1.040 220 A CA -0.503 51.545 52.037 0.019 0.000 0.697 220 A CB 1.617 20.626 19.000 0.016 0.000 1.265 220 A HN 1.679 nan 8.150 nan 0.000 0.407 221 V N 1.793 121.717 119.914 0.016 0.000 2.808 221 V HA 0.399 4.519 4.120 0.000 0.000 0.308 221 V C -0.397 175.703 176.094 0.011 0.000 1.099 221 V CA -0.833 61.474 62.300 0.012 0.000 0.920 221 V CB 2.261 34.091 31.823 0.011 0.000 1.014 221 V HN 0.960 nan 8.190 nan 0.000 0.425 222 K N 2.238 122.642 120.400 0.007 0.000 2.412 222 K HA 0.326 4.646 4.320 0.000 0.000 0.281 222 K C 0.413 177.015 176.600 0.004 0.000 1.027 222 K CA 0.693 56.984 56.287 0.006 0.000 0.989 222 K CB 0.959 33.462 32.500 0.004 0.000 0.935 222 K HN 0.777 nan 8.250 nan 0.000 0.475 223 S N 2.011 117.714 115.700 0.005 0.000 2.606 223 S HA 0.636 5.106 4.470 0.000 0.000 0.257 223 S C 0.210 174.806 174.600 -0.006 0.000 1.327 223 S CA 0.597 58.796 58.200 -0.001 0.000 0.984 223 S CB 0.004 63.205 63.200 0.002 0.000 0.941 223 S HN 0.950 nan 8.310 nan 0.000 0.576 224 G N 0.362 109.153 108.800 -0.014 0.000 2.466 224 G HA2 0.185 4.145 3.960 0.000 0.000 0.316 224 G HA3 0.185 4.145 3.960 0.000 0.000 0.316 224 G C 0.643 175.531 174.900 -0.020 0.000 1.270 224 G CA -0.015 45.075 45.100 -0.017 0.000 0.982 224 G HN 1.396 nan 8.290 nan 0.000 0.506 225 A N -0.820 121.989 122.820 -0.019 0.000 1.948 225 A HA 0.219 4.539 4.320 0.000 0.000 0.220 225 A C 2.674 180.247 177.584 -0.018 0.000 1.177 225 A CA 2.966 54.991 52.037 -0.020 0.000 0.636 225 A CB -0.884 18.106 19.000 -0.017 0.000 0.815 225 A HN 2.353 nan 8.150 nan 0.000 0.449 226 G N -1.657 107.135 108.800 -0.014 0.000 2.985 226 G HA2 0.283 4.243 3.960 0.000 0.000 0.209 226 G HA3 0.283 4.243 3.960 0.000 0.000 0.209 226 G C 1.405 176.298 174.900 -0.012 0.000 1.165 226 G CA 0.979 46.072 45.100 -0.012 0.000 0.776 226 G HN 0.709 nan 8.290 nan 0.000 0.541 227 A N 1.408 124.219 122.820 -0.014 0.000 1.877 227 A HA 0.233 4.554 4.320 0.000 0.000 0.216 227 A C 2.792 180.366 177.584 -0.016 0.000 1.186 227 A CA 2.111 54.140 52.037 -0.013 0.000 0.620 227 A CB -0.752 18.239 19.000 -0.014 0.000 0.822 227 A HN 0.654 nan 8.150 nan 0.000 0.443 228 A N 0.078 122.884 122.820 -0.022 0.000 1.883 228 A HA -0.224 4.096 4.320 0.000 0.000 0.217 228 A C 1.803 179.375 177.584 -0.021 0.000 1.186 228 A CA 2.038 54.060 52.037 -0.026 0.000 0.624 228 A CB -0.685 18.296 19.000 -0.032 0.000 0.822 228 A HN 0.462 nan 8.150 nan 0.000 0.444 229 D N -0.092 120.297 120.400 -0.017 0.000 2.117 229 D HA -0.046 4.594 4.640 0.000 0.000 0.197 229 D C 2.227 178.521 176.300 -0.010 0.000 0.987 229 D CA 1.565 55.557 54.000 -0.014 0.000 0.829 229 D CB -0.439 40.354 40.800 -0.012 0.000 0.961 229 D HN 0.428 nan 8.370 nan 0.000 0.460 230 A N 0.439 123.254 122.820 -0.008 0.000 1.930 230 A HA -0.105 4.216 4.320 0.000 0.000 0.217 230 A C 2.358 179.939 177.584 -0.004 0.000 1.175 230 A CA 0.760 52.794 52.037 -0.005 0.000 0.627 230 A CB -0.628 18.370 19.000 -0.003 0.000 0.815 230 A HN 0.184 nan 8.150 nan 0.000 0.443 231 I N -0.812 119.754 120.570 -0.006 0.000 2.179 231 I HA -0.262 3.908 4.170 0.000 0.000 0.242 231 I C 2.746 178.859 176.117 -0.007 0.000 1.088 231 I CA 1.324 62.621 61.300 -0.005 0.000 1.357 231 I CB -0.286 37.708 38.000 -0.010 0.000 1.051 231 I HN 0.261 nan 8.210 nan 0.000 0.409 232 R N 0.273 120.767 120.500 -0.011 0.000 2.096 232 R HA -0.211 4.130 4.340 0.000 0.000 0.235 232 R C 2.193 178.489 176.300 -0.007 0.000 1.127 232 R CA 1.380 57.474 56.100 -0.011 0.000 0.968 232 R CB -0.307 29.984 30.300 -0.015 0.000 0.861 232 R HN 0.292 nan 8.270 nan 0.000 0.440 233 E N 1.173 121.370 120.200 -0.005 0.000 2.097 233 E HA -0.180 4.170 4.350 0.000 0.000 0.196 233 E C 1.740 178.340 176.600 -0.000 0.000 1.000 233 E CA 1.290 57.688 56.400 -0.003 0.000 0.804 233 E CB -0.122 29.577 29.700 -0.002 0.000 0.740 233 E HN 0.280 nan 8.360 nan 0.000 0.454 234 L N -0.392 120.831 121.223 0.001 0.000 2.131 234 L HA -0.015 4.325 4.340 0.000 0.000 0.206 234 L C 2.391 179.264 176.870 0.004 0.000 1.087 234 L CA 1.466 56.308 54.840 0.004 0.000 0.767 234 L CB -0.425 41.639 42.059 0.007 0.000 0.917 234 L HN 0.275 nan 8.230 nan 0.000 0.441 235 T N -2.851 111.704 114.554 0.002 0.000 3.107 235 T HA 0.349 4.699 4.350 0.000 0.000 0.249 235 T C 1.020 175.720 174.700 -0.000 0.000 1.096 235 T CA 0.212 62.313 62.100 0.001 0.000 1.012 235 T CB -0.116 68.751 68.868 -0.002 0.000 0.977 235 T HN 0.402 nan 8.240 nan 0.000 0.527 236 G N 0.336 109.136 108.800 -0.001 0.000 2.881 236 G HA2 0.039 4.000 3.960 0.000 0.000 0.681 236 G HA3 0.039 4.000 3.960 0.000 0.000 0.681 236 G C 0.824 175.721 174.900 -0.005 0.000 1.567 236 G CA -0.501 44.598 45.100 -0.002 0.000 1.013 236 G HN 0.903 nan 8.290 nan 0.000 0.580 237 G N -0.543 108.253 108.800 -0.006 0.000 2.657 237 G HA2 -0.073 3.887 3.960 0.000 0.000 0.210 237 G HA3 -0.073 3.887 3.960 0.000 0.000 0.210 237 G C 1.290 176.182 174.900 -0.012 0.000 1.145 237 G CA 1.492 46.586 45.100 -0.010 0.000 0.776 237 G HN 1.013 nan 8.290 nan 0.000 0.540 238 Q N -0.346 119.449 119.800 -0.009 0.000 2.123 238 Q HA 0.308 4.648 4.340 0.000 0.000 0.199 238 Q C 1.323 177.313 176.000 -0.016 0.000 0.966 238 Q CA 0.941 56.738 55.803 -0.009 0.000 0.845 238 Q CB -0.051 28.685 28.738 -0.004 0.000 0.907 238 Q HN 0.580 nan 8.270 nan 0.000 0.439 239 G N -0.544 108.246 108.800 -0.017 0.000 2.661 239 G HA2 0.017 3.977 3.960 0.000 0.000 0.685 239 G HA3 0.017 3.977 3.960 0.000 0.000 0.685 239 G C -1.009 173.878 174.900 -0.020 0.000 1.298 239 G CA -0.512 44.574 45.100 -0.025 0.000 0.855 239 G HN 0.564 nan 8.290 nan 0.000 0.560 240 A N -0.209 122.593 122.820 -0.029 0.000 2.301 240 A HA 0.750 5.070 4.320 0.000 0.000 0.298 240 A C 1.492 179.056 177.584 -0.033 0.000 1.185 240 A CA 0.929 52.952 52.037 -0.024 0.000 0.830 240 A CB 0.621 19.603 19.000 -0.030 0.000 1.112 240 A HN 1.651 nan 8.150 nan 0.000 0.508 241 T N 1.470 116.015 114.554 -0.014 0.000 2.720 241 T HA 0.111 4.462 4.350 0.000 0.000 0.268 241 T C 0.899 175.577 174.700 -0.037 0.000 1.037 241 T CA 1.944 64.037 62.100 -0.011 0.000 1.144 241 T CB -0.171 68.705 68.868 0.013 0.000 0.864 241 T HN 1.263 nan 8.240 nan 0.000 0.444 242 A N 0.201 122.985 122.820 -0.061 0.000 2.515 242 A HA 0.667 4.987 4.320 0.000 0.000 0.298 242 A C -1.388 176.018 177.584 -0.296 0.000 1.059 242 A CA -0.681 51.233 52.037 -0.205 0.000 0.698 242 A CB 1.833 20.701 19.000 -0.219 0.000 1.289 242 A HN 0.092 nan 8.150 nan 0.000 0.404 243 V N 1.692 121.311 119.914 -0.491 0.000 2.443 243 V HA 0.458 4.578 4.120 0.000 0.000 0.293 243 V C -1.402 174.320 176.094 -0.620 0.000 1.021 243 V CA -0.196 61.872 62.300 -0.387 0.000 0.848 243 V CB 0.947 32.619 31.823 -0.253 0.000 0.998 243 V HN 0.680 nan 8.190 nan 0.000 0.424 244 F N 2.775 122.625 119.950 -0.167 0.000 2.313 244 F HA 0.412 4.939 4.527 0.000 0.000 0.369 244 F C 0.421 175.884 175.800 -0.562 0.000 1.109 244 F CA -0.624 57.145 58.000 -0.385 0.000 1.132 244 F CB 0.981 39.780 39.000 -0.335 0.000 1.291 244 F HN 0.423 nan 8.300 nan 0.000 0.496 245 D N 3.634 123.788 120.400 -0.411 0.000 2.428 245 D HA 0.158 4.798 4.640 0.000 0.000 0.221 245 D C 0.077 176.179 176.300 -0.331 0.000 1.123 245 D CA -0.266 53.562 54.000 -0.286 0.000 0.869 245 D CB 0.215 40.903 40.800 -0.187 0.000 1.032 245 D HN 0.288 nan 8.370 nan 0.000 0.506 246 F N 2.359 122.339 119.950 0.050 0.000 2.732 246 F HA 0.069 4.597 4.527 0.001 0.000 0.303 246 F C 1.765 177.562 175.800 -0.005 0.000 1.110 246 F CA -0.187 57.833 58.000 0.032 0.000 1.355 246 F CB 0.259 39.283 39.000 0.041 0.000 1.081 246 F HN 0.252 nan 8.300 nan 0.000 0.565 247 V N -0.863 119.105 119.914 0.090 0.000 2.627 247 V HA 0.314 4.434 4.120 0.000 0.000 0.239 247 V C 1.962 178.069 176.094 0.021 0.000 1.077 247 V CA 0.828 63.153 62.300 0.041 0.000 1.103 247 V CB -0.808 31.028 31.823 0.021 0.000 0.802 247 V HN 0.293 nan 8.190 nan 0.000 0.482 248 G N 0.939 109.726 108.800 -0.023 0.000 2.176 248 G HA2 -0.123 3.837 3.960 0.000 0.000 0.252 248 G HA3 -0.123 3.837 3.960 0.000 0.000 0.252 248 G C 0.209 175.081 174.900 -0.048 0.000 1.024 248 G CA 0.396 45.475 45.100 -0.034 0.000 0.755 248 G HN 1.040 nan 8.290 nan 0.000 0.507 249 A N -1.097 121.633 122.820 -0.149 0.000 2.287 249 A HA 0.740 5.060 4.320 0.000 0.000 0.273 249 A C 1.357 178.782 177.584 -0.265 0.000 1.091 249 A CA 0.948 52.738 52.037 -0.411 0.000 0.817 249 A CB 0.598 19.297 19.000 -0.501 0.000 1.069 249 A HN 0.550 nan 8.150 nan 0.000 0.492 250 Q N 0.907 120.540 119.800 -0.278 0.000 2.096 250 Q HA -0.182 4.158 4.340 0.000 0.000 0.204 250 Q C 2.199 178.098 176.000 -0.167 0.000 0.982 250 Q CA 2.965 58.647 55.803 -0.202 0.000 0.850 250 Q CB -0.492 28.138 28.738 -0.181 0.000 0.901 250 Q HN 0.971 nan 8.270 nan 0.000 0.422 251 S N -1.344 114.260 115.700 -0.160 0.000 2.368 251 S HA -0.180 4.290 4.470 0.000 0.000 0.225 251 S C 2.043 176.581 174.600 -0.103 0.000 1.030 251 S CA 1.684 59.815 58.200 -0.115 0.000 0.999 251 S CB -1.215 61.927 63.200 -0.097 0.000 0.844 251 S HN 0.613 nan 8.310 nan 0.000 0.459 252 T N 0.631 115.119 114.554 -0.110 0.000 2.904 252 T HA 0.180 4.530 4.350 0.000 0.000 0.267 252 T C 1.867 176.506 174.700 -0.102 0.000 1.059 252 T CA 0.884 62.930 62.100 -0.089 0.000 1.137 252 T CB -0.777 68.047 68.868 -0.074 0.000 0.879 252 T HN 0.426 nan 8.240 nan 0.000 0.467 253 I N 1.806 122.304 120.570 -0.119 0.000 2.226 253 I HA -0.139 4.032 4.170 0.000 0.000 0.245 253 I C 2.362 178.407 176.117 -0.120 0.000 1.100 253 I CA 1.440 62.664 61.300 -0.126 0.000 1.374 253 I CB -0.442 37.477 38.000 -0.134 0.000 1.057 253 I HN 0.152 nan 8.210 nan 0.000 0.413 254 D N 0.611 120.942 120.400 -0.115 0.000 2.104 254 D HA -0.162 4.478 4.640 0.000 0.000 0.194 254 D C 2.211 178.460 176.300 -0.085 0.000 0.994 254 D CA 1.667 55.608 54.000 -0.098 0.000 0.830 254 D CB -0.499 40.245 40.800 -0.092 0.000 0.959 254 D HN 0.228 nan 8.370 nan 0.000 0.452 255 T N 0.677 115.183 114.554 -0.080 0.000 2.684 255 T HA -0.183 4.167 4.350 0.000 0.000 0.267 255 T C 1.982 176.635 174.700 -0.078 0.000 1.036 255 T CA 1.781 63.840 62.100 -0.068 0.000 1.148 255 T CB -0.417 68.416 68.868 -0.058 0.000 0.863 255 T HN 0.225 nan 8.240 nan 0.000 0.436 256 A N 1.355 124.117 122.820 -0.097 0.000 1.883 256 A HA -0.211 4.109 4.320 0.000 0.000 0.217 256 A C 2.276 179.790 177.584 -0.118 0.000 1.186 256 A CA 1.739 53.705 52.037 -0.118 0.000 0.624 256 A CB -0.707 18.201 19.000 -0.152 0.000 0.822 256 A HN 0.578 nan 8.150 nan 0.000 0.444 257 Q N -0.867 118.866 119.800 -0.111 0.000 2.170 257 Q HA -0.203 4.137 4.340 0.000 0.000 0.203 257 Q C 2.068 178.015 176.000 -0.087 0.000 0.976 257 Q CA 1.530 57.271 55.803 -0.103 0.000 0.858 257 Q CB -0.161 28.519 28.738 -0.095 0.000 0.907 257 Q HN 0.792 nan 8.270 nan 0.000 0.433 258 Q N -0.212 119.543 119.800 -0.075 0.000 2.435 258 Q HA -0.057 4.283 4.340 0.000 0.000 0.207 258 Q C 1.824 177.788 176.000 -0.059 0.000 0.956 258 Q CA 1.086 56.852 55.803 -0.062 0.000 0.917 258 Q CB 0.461 29.168 28.738 -0.052 0.000 0.997 258 Q HN 0.348 nan 8.270 nan 0.000 0.497 259 V N -5.095 114.779 119.914 -0.066 0.000 3.612 259 V HA 0.241 4.361 4.120 0.000 0.000 0.268 259 V C 0.758 176.812 176.094 -0.066 0.000 1.365 259 V CA -0.456 61.809 62.300 -0.058 0.000 1.044 259 V CB 0.413 32.206 31.823 -0.050 0.000 0.820 259 V HN -0.007 nan 8.190 nan 0.000 0.444 260 V N 2.551 122.414 119.914 -0.085 0.000 2.763 260 V HA 0.619 4.740 4.120 0.000 0.000 0.306 260 V C 1.069 177.120 176.094 -0.072 0.000 1.059 260 V CA 0.458 62.703 62.300 -0.092 0.000 1.138 260 V CB 0.871 32.621 31.823 -0.122 0.000 0.940 260 V HN 0.807 nan 8.190 nan 0.000 0.489 261 A N 5.806 128.592 122.820 -0.057 0.000 2.332 261 A HA 0.554 4.874 4.320 0.000 0.000 0.258 261 A C 0.047 177.609 177.584 -0.037 0.000 1.087 261 A CA -0.415 51.598 52.037 -0.040 0.000 0.802 261 A CB 0.488 19.474 19.000 -0.024 0.000 1.042 261 A HN 0.961 nan 8.150 nan 0.000 0.489 262 V N 1.948 121.847 119.914 -0.024 0.000 2.720 262 V HA 0.020 4.141 4.120 0.000 0.000 0.307 262 V C 1.040 177.144 176.094 0.016 0.000 1.071 262 V CA 1.749 64.051 62.300 0.003 0.000 1.199 262 V CB 0.117 31.959 31.823 0.032 0.000 0.900 262 V HN 1.149 nan 8.190 nan 0.000 0.494 263 D N 2.491 122.908 120.400 0.028 0.000 2.911 263 D HA -0.144 4.496 4.640 0.000 0.000 0.227 263 D C 0.671 176.977 176.300 0.010 0.000 1.164 263 D CA 1.339 55.352 54.000 0.021 0.000 0.782 263 D CB -0.916 39.899 40.800 0.025 0.000 1.094 263 D HN 0.875 nan 8.370 nan 0.000 0.425 264 G N -1.345 107.454 108.800 -0.001 0.000 2.695 264 G HA2 0.525 4.485 3.960 0.000 0.000 0.213 264 G HA3 0.525 4.485 3.960 0.000 0.000 0.213 264 G C -0.636 174.285 174.900 0.035 0.000 1.406 264 G CA -0.047 45.052 45.100 -0.002 0.000 1.049 264 G HN 0.413 nan 8.290 nan 0.000 0.573 265 H N -1.911 117.071 119.070 -0.148 0.000 3.086 265 H HA 0.540 5.096 4.556 0.000 0.000 0.353 265 H C -1.366 173.796 175.328 -0.277 0.000 1.134 265 H CA -0.671 55.263 56.048 -0.190 0.000 1.248 265 H CB 1.358 31.005 29.762 -0.191 0.000 1.878 265 H HN 0.307 nan 8.280 nan 0.000 0.527 266 I N 3.542 123.640 120.570 -0.788 0.000 2.389 266 I HA 0.271 4.441 4.170 0.000 0.000 0.288 266 I C -0.326 175.260 176.117 -0.885 0.000 0.999 266 I CA -0.625 60.259 61.300 -0.694 0.000 1.129 266 I CB 1.883 39.648 38.000 -0.393 0.000 1.288 266 I HN 0.469 nan 8.210 nan 0.000 0.444 267 S N 5.815 121.110 115.700 -0.676 0.000 2.448 267 S HA 0.422 4.892 4.470 0.000 0.000 0.320 267 S C -0.434 174.028 174.600 -0.230 0.000 1.071 267 S CA -0.523 57.482 58.200 -0.326 0.000 1.113 267 S CB 0.670 63.856 63.200 -0.024 0.000 0.972 267 S HN 0.334 nan 8.310 nan 0.000 0.465 268 V N 7.377 127.199 119.914 -0.153 0.000 2.322 268 V HA 0.168 4.289 4.120 0.000 0.000 0.258 268 V C 0.908 176.970 176.094 -0.054 0.000 1.074 268 V CA -0.090 62.141 62.300 -0.115 0.000 0.909 268 V CB 0.676 32.450 31.823 -0.081 0.000 1.090 268 V HN 0.850 nan 8.190 nan 0.000 0.486 269 V N 3.690 123.552 119.914 -0.086 0.000 2.795 269 V HA 0.220 4.340 4.120 0.000 0.000 0.243 269 V C 1.657 177.777 176.094 0.043 0.000 1.069 269 V CA 1.020 63.325 62.300 0.009 0.000 1.089 269 V CB -0.300 31.525 31.823 0.003 0.000 0.756 269 V HN 0.809 nan 8.190 nan 0.000 0.471 270 G N 0.472 109.284 108.800 0.020 0.000 2.544 270 G HA2 0.464 4.424 3.960 0.000 0.000 0.242 270 G HA3 0.464 4.424 3.960 0.000 0.000 0.242 270 G C -0.571 174.315 174.900 -0.023 0.000 1.247 270 G CA -0.189 44.926 45.100 0.026 0.000 0.840 270 G HN 0.306 nan 8.290 nan 0.000 0.578 271 I N 0.979 121.503 120.570 -0.077 0.000 2.382 271 I HA 0.252 4.422 4.170 0.000 0.000 0.285 271 I C -0.672 175.377 176.117 -0.114 0.000 1.007 271 I CA -0.559 60.617 61.300 -0.207 0.000 1.142 271 I CB 1.611 39.299 38.000 -0.520 0.000 1.289 271 I HN 0.547 nan 8.210 nan 0.000 0.453 272 H N 4.790 123.818 119.070 -0.069 0.000 2.924 272 H HA 0.576 5.132 4.556 0.001 0.000 0.333 272 H C -0.123 175.290 175.328 0.142 0.000 0.979 272 H CA -0.509 55.591 56.048 0.086 0.000 1.326 272 H CB 1.606 31.393 29.762 0.042 0.000 1.600 272 H HN 0.754 nan 8.280 nan 0.000 0.520 273 A N 3.177 126.193 122.820 0.327 0.000 2.573 273 A HA 0.352 4.672 4.320 0.000 0.000 0.250 273 A C 1.647 179.377 177.584 0.244 0.000 1.049 273 A CA 1.181 53.400 52.037 0.303 0.000 0.767 273 A CB -1.004 18.131 19.000 0.224 0.000 0.965 273 A HN 1.464 nan 8.150 nan 0.000 0.514 274 G N 1.275 110.193 108.800 0.197 0.000 2.267 274 G HA2 0.089 4.050 3.960 0.000 0.000 0.257 274 G HA3 0.089 4.050 3.960 0.000 0.000 0.257 274 G C 0.695 175.739 174.900 0.239 0.000 0.998 274 G CA 0.634 45.849 45.100 0.191 0.000 0.620 274 G HN 2.298 nan 8.290 nan 0.000 0.529 275 A N 1.657 124.584 122.820 0.178 0.000 2.425 275 A HA 0.659 4.979 4.320 0.000 0.000 0.249 275 A C 0.429 178.077 177.584 0.107 0.000 1.084 275 A CA 0.766 52.838 52.037 0.057 0.000 0.781 275 A CB 0.114 19.112 19.000 -0.004 0.000 1.019 275 A HN 1.633 nan 8.150 nan 0.000 0.490 276 H N -0.828 118.233 119.070 -0.015 0.000 3.064 276 H HA 0.661 5.217 4.556 0.000 0.000 0.352 276 H C -0.566 174.737 175.328 -0.042 0.000 1.260 276 H CA -0.321 55.712 56.048 -0.025 0.000 1.160 276 H CB 0.862 30.616 29.762 -0.013 0.000 1.879 276 H HN 0.862 nan 8.280 nan 0.000 0.544 277 A N 1.822 124.659 122.820 0.028 0.000 2.407 277 A HA 0.335 4.655 4.320 0.000 0.000 0.248 277 A C -0.060 177.567 177.584 0.071 0.000 1.082 277 A CA -0.497 51.526 52.037 -0.024 0.000 0.785 277 A CB 0.169 19.137 19.000 -0.053 0.000 1.020 277 A HN 0.600 nan 8.150 nan 0.000 0.489 278 K N 1.853 122.265 120.400 0.020 0.000 2.414 278 K HA 0.412 4.733 4.320 0.000 0.000 0.251 278 K C -1.313 175.290 176.600 0.004 0.000 1.037 278 K CA -0.305 56.020 56.287 0.064 0.000 0.980 278 K CB 1.487 34.016 32.500 0.048 0.000 1.280 278 K HN 0.371 nan 8.250 nan 0.000 0.451 279 V N 2.673 122.583 119.914 -0.007 0.000 2.304 279 V HA 0.506 4.626 4.120 0.000 0.000 0.262 279 V C 0.483 176.533 176.094 -0.073 0.000 1.061 279 V CA -0.528 61.736 62.300 -0.061 0.000 0.872 279 V CB 0.703 32.484 31.823 -0.070 0.000 1.077 279 V HN 0.898 nan 8.190 nan 0.000 0.480 280 G N 2.928 111.670 108.800 -0.096 0.000 2.623 280 G HA2 0.607 4.567 3.960 0.000 0.000 0.290 280 G HA3 0.607 4.567 3.960 0.000 0.000 0.290 280 G C -1.180 173.649 174.900 -0.119 0.000 1.437 280 G CA -0.811 44.244 45.100 -0.076 0.000 0.798 280 G HN 0.249 nan 8.290 nan 0.000 0.488 281 F N 0.289 120.243 119.950 0.005 0.000 2.563 281 F HA 0.369 4.896 4.527 0.001 0.000 0.363 281 F C 1.239 177.003 175.800 -0.060 0.000 1.123 281 F CA 1.058 58.973 58.000 -0.142 0.000 1.307 281 F CB 0.159 39.026 39.000 -0.222 0.000 1.115 281 F HN 0.480 nan 8.300 nan 0.000 0.592 282 F N -0.539 119.495 119.950 0.141 0.000 2.748 282 F HA -0.359 4.168 4.527 0.000 0.000 0.370 282 F C 1.078 176.872 175.800 -0.010 0.000 0.620 282 F CA 0.788 58.812 58.000 0.039 0.000 1.233 282 F CB -1.873 37.167 39.000 0.067 0.000 1.708 282 F HN 0.477 nan 8.300 nan 0.000 0.298 283 M N -0.793 118.859 119.600 0.087 0.000 2.308 283 M HA 0.432 4.913 4.480 0.000 0.000 0.269 283 M C 0.250 176.524 176.300 -0.044 0.000 1.040 283 M CA 0.573 55.891 55.300 0.030 0.000 1.024 283 M CB 1.632 34.253 32.600 0.036 0.000 1.465 283 M HN 0.217 nan 8.290 nan 0.000 0.517 284 I N -0.058 120.453 120.570 -0.099 0.000 2.882 284 I HA 0.414 4.584 4.170 0.000 0.000 0.298 284 I C -2.657 173.345 176.117 -0.192 0.000 1.462 284 I CA -1.990 59.230 61.300 -0.133 0.000 1.000 284 I CB 2.503 40.424 38.000 -0.132 0.000 1.340 284 I HN -0.169 nan 8.210 nan 0.000 0.462 285 P HA 0.193 nan 4.420 nan 0.000 0.270 285 P C -0.919 176.290 177.300 -0.152 0.000 1.223 285 P CA -0.019 62.944 63.100 -0.228 0.000 0.785 285 P CB 0.176 31.790 31.700 -0.144 0.000 0.923 286 F N 0.889 120.776 119.950 -0.105 0.000 2.629 286 F HA 0.207 4.734 4.527 0.000 0.000 0.377 286 F C 2.019 177.765 175.800 -0.091 0.000 1.101 286 F CA 1.241 59.180 58.000 -0.102 0.000 1.301 286 F CB -1.273 37.703 39.000 -0.040 0.000 1.062 286 F HN 0.675 nan 8.300 nan 0.000 0.583 287 G N 1.620 110.482 108.800 0.104 0.000 2.196 287 G HA2 -0.154 3.806 3.960 0.000 0.000 0.268 287 G HA3 -0.154 3.806 3.960 0.000 0.000 0.268 287 G C 0.249 175.152 174.900 0.005 0.000 0.975 287 G CA 0.077 45.197 45.100 0.034 0.000 0.648 287 G HN 1.165 nan 8.290 nan 0.000 0.538 288 A N 0.787 123.594 122.820 -0.021 0.000 2.343 288 A HA 0.693 5.014 4.320 0.000 0.000 0.305 288 A C 0.850 178.403 177.584 -0.052 0.000 1.308 288 A CA 0.827 52.841 52.037 -0.040 0.000 0.949 288 A CB 0.147 19.104 19.000 -0.073 0.000 1.148 288 A HN 1.829 nan 8.150 nan 0.000 0.545 289 S N 1.842 117.543 115.700 0.002 0.000 2.584 289 S HA 0.625 5.095 4.470 0.000 0.000 0.273 289 S C -0.148 174.412 174.600 -0.067 0.000 1.311 289 S CA -0.505 57.708 58.200 0.022 0.000 1.034 289 S CB 1.173 64.441 63.200 0.114 0.000 0.939 289 S HN 0.733 nan 8.310 nan 0.000 0.513 290 V N 2.304 122.162 119.914 -0.093 0.000 2.735 290 V HA 0.841 4.961 4.120 0.000 0.000 0.310 290 V C -0.424 175.619 176.094 -0.084 0.000 1.061 290 V CA -0.732 61.455 62.300 -0.189 0.000 0.913 290 V CB 1.597 33.328 31.823 -0.152 0.000 1.005 290 V HN 0.895 nan 8.190 nan 0.000 0.428 291 V N 3.079 122.935 119.914 -0.096 0.000 3.087 291 V HA 0.688 4.808 4.120 0.000 0.000 0.306 291 V C -0.286 175.822 176.094 0.023 0.000 1.187 291 V CA -0.143 62.170 62.300 0.021 0.000 0.999 291 V CB 3.064 34.967 31.823 0.133 0.000 1.049 291 V HN 1.061 nan 8.190 nan 0.000 0.431 292 T N 3.736 118.329 114.554 0.065 0.000 2.910 292 T HA 0.611 4.961 4.350 0.000 0.000 0.323 292 T C -2.249 172.573 174.700 0.203 0.000 1.091 292 T CA -1.369 60.789 62.100 0.097 0.000 0.960 292 T CB 0.782 69.693 68.868 0.072 0.000 1.024 292 T HN 0.619 nan 8.240 nan 0.000 0.509 293 P HA 0.281 nan 4.420 nan 0.000 0.276 293 P C -1.420 176.168 177.300 0.480 0.000 1.252 293 P CA -0.620 62.754 63.100 0.456 0.000 0.802 293 P CB 0.606 32.578 31.700 0.453 0.000 1.035 294 Y N 1.973 122.502 120.300 0.381 0.000 2.332 294 Y HA 0.376 4.926 4.550 0.000 0.000 0.326 294 Y C 0.411 176.382 175.900 0.118 0.000 0.978 294 Y CA -0.598 57.619 58.100 0.194 0.000 1.205 294 Y CB 0.274 38.842 38.460 0.181 0.000 1.131 294 Y HN 0.547 nan 8.280 nan 0.000 0.462 295 W N 3.322 124.359 121.300 -0.438 0.000 2.152 295 W HA -0.194 4.467 4.660 0.000 0.000 0.285 295 W C 0.224 176.517 176.519 -0.377 0.000 1.275 295 W CA 2.152 59.172 57.345 -0.541 0.000 1.220 295 W CB -1.360 27.486 29.460 -1.023 0.000 0.889 295 W HN 1.090 nan 8.180 nan 0.000 0.529 296 G N -1.451 107.249 108.800 -0.166 0.000 2.608 296 G HA2 0.550 4.510 3.960 0.000 0.000 0.291 296 G HA3 0.550 4.510 3.960 0.000 0.000 0.291 296 G C -0.520 174.281 174.900 -0.165 0.000 1.425 296 G CA 0.402 45.377 45.100 -0.209 0.000 0.787 296 G HN 0.874 nan 8.290 nan 0.000 0.484 297 T N -2.159 112.390 114.554 -0.008 0.000 2.912 297 T HA 0.426 4.776 4.350 0.000 0.000 0.280 297 T C 1.356 176.105 174.700 0.081 0.000 0.989 297 T CA -0.391 61.750 62.100 0.068 0.000 0.995 297 T CB 1.894 70.793 68.868 0.052 0.000 1.077 297 T HN 0.510 nan 8.240 nan 0.000 0.531 298 R N 0.418 120.766 120.500 -0.253 0.000 2.073 298 R HA -0.077 4.264 4.340 0.000 0.000 0.234 298 R C 2.918 179.116 176.300 -0.171 0.000 1.134 298 R CA 1.813 57.624 56.100 -0.481 0.000 0.952 298 R CB -0.618 29.350 30.300 -0.553 0.000 0.850 298 R HN 0.868 nan 8.270 nan 0.000 0.433 299 S N 0.663 116.308 115.700 -0.091 0.000 2.402 299 S HA -0.111 4.359 4.470 0.000 0.000 0.229 299 S C 1.713 176.300 174.600 -0.021 0.000 1.021 299 S CA 0.905 59.081 58.200 -0.041 0.000 0.974 299 S CB -0.084 63.111 63.200 -0.008 0.000 0.800 299 S HN 0.335 nan 8.310 nan 0.000 0.484 300 E N 0.850 121.063 120.200 0.022 0.000 2.072 300 E HA -0.055 4.295 4.350 0.000 0.000 0.191 300 E C 1.997 178.492 176.600 -0.174 0.000 0.985 300 E CA 1.061 57.457 56.400 -0.007 0.000 0.801 300 E CB -0.306 29.520 29.700 0.211 0.000 0.750 300 E HN 0.416 nan 8.360 nan 0.000 0.452 301 L N 0.715 121.911 121.223 -0.044 0.000 2.046 301 L HA -0.161 4.179 4.340 0.000 0.000 0.208 301 L C 2.079 178.898 176.870 -0.085 0.000 1.077 301 L CA 1.692 56.511 54.840 -0.035 0.000 0.747 301 L CB -0.302 41.819 42.059 0.102 0.000 0.896 301 L HN 0.149 nan 8.230 nan 0.000 0.432 302 M N -0.912 118.644 119.600 -0.074 0.000 2.108 302 M HA -0.233 4.247 4.480 0.000 0.000 0.261 302 M C 2.087 178.324 176.300 -0.105 0.000 1.066 302 M CA 1.941 57.202 55.300 -0.066 0.000 1.107 302 M CB -0.411 32.160 32.600 -0.048 0.000 1.356 302 M HN 0.297 nan 8.290 nan 0.000 0.406 303 E N -0.329 119.767 120.200 -0.172 0.000 2.072 303 E HA -0.154 4.196 4.350 0.000 0.000 0.191 303 E C 2.039 178.454 176.600 -0.309 0.000 0.985 303 E CA 1.328 57.595 56.400 -0.221 0.000 0.801 303 E CB -0.144 29.414 29.700 -0.236 0.000 0.750 303 E HN 0.281 nan 8.360 nan 0.000 0.452 304 V N 0.944 120.583 119.914 -0.458 0.000 2.287 304 V HA -0.261 3.859 4.120 0.000 0.000 0.248 304 V C 2.345 178.359 176.094 -0.132 0.000 1.053 304 V CA 1.457 63.566 62.300 -0.318 0.000 1.027 304 V CB -0.463 31.199 31.823 -0.268 0.000 0.646 304 V HN 0.146 nan 8.190 nan 0.000 0.447 305 V N 0.310 120.165 119.914 -0.097 0.000 2.332 305 V HA -0.305 3.815 4.120 0.000 0.000 0.248 305 V C 2.724 178.796 176.094 -0.037 0.000 1.055 305 V CA 2.155 64.427 62.300 -0.046 0.000 1.038 305 V CB -1.190 30.618 31.823 -0.024 0.000 0.651 305 V HN 0.580 nan 8.190 nan 0.000 0.450 306 A N -0.497 122.295 122.820 -0.047 0.000 1.940 306 A HA -0.185 4.135 4.320 0.000 0.000 0.219 306 A C 2.233 179.807 177.584 -0.016 0.000 1.176 306 A CA 1.869 53.890 52.037 -0.027 0.000 0.631 306 A CB -0.538 18.447 19.000 -0.025 0.000 0.814 306 A HN 0.508 nan 8.150 nan 0.000 0.446 307 L N -0.891 120.319 121.223 -0.022 0.000 2.012 307 L HA -0.243 4.097 4.340 0.000 0.000 0.210 307 L C 3.151 180.021 176.870 -0.000 0.000 1.073 307 L CA 1.227 56.069 54.840 0.003 0.000 0.748 307 L CB -0.581 41.490 42.059 0.019 0.000 0.891 307 L HN 0.461 nan 8.230 nan 0.000 0.431 308 A N -0.065 122.749 122.820 -0.010 0.000 1.908 308 A HA -0.217 4.104 4.320 0.000 0.000 0.218 308 A C 2.350 179.932 177.584 -0.002 0.000 1.181 308 A CA 1.547 53.580 52.037 -0.006 0.000 0.627 308 A CB -0.502 18.493 19.000 -0.009 0.000 0.818 308 A HN 0.340 nan 8.150 nan 0.000 0.445 309 R N -0.719 119.779 120.500 -0.004 0.000 2.115 309 R HA -0.016 4.325 4.340 0.000 0.000 0.230 309 R C 1.993 178.293 176.300 0.001 0.000 1.111 309 R CA 1.024 57.123 56.100 -0.001 0.000 0.976 309 R CB -0.336 29.963 30.300 -0.002 0.000 0.870 309 R HN 0.486 nan 8.270 nan 0.000 0.445 310 A N 0.217 123.038 122.820 0.003 0.000 2.251 310 A HA 0.230 4.550 4.320 0.000 0.000 0.209 310 A C 1.232 178.820 177.584 0.007 0.000 1.187 310 A CA 0.632 52.672 52.037 0.006 0.000 0.823 310 A CB -0.041 18.965 19.000 0.009 0.000 0.846 310 A HN 0.423 nan 8.150 nan 0.000 0.486 311 G N -0.499 108.305 108.800 0.006 0.000 2.160 311 G HA2 -0.256 3.705 3.960 0.000 0.000 0.244 311 G HA3 -0.256 3.705 3.960 0.000 0.000 0.244 311 G C 0.764 175.670 174.900 0.011 0.000 1.022 311 G CA 0.400 45.505 45.100 0.007 0.000 0.741 311 G HN 0.397 nan 8.290 nan 0.000 0.508 312 R N -0.794 119.714 120.500 0.013 0.000 2.300 312 R HA 0.304 4.645 4.340 0.000 0.000 0.199 312 R C 0.946 177.255 176.300 0.015 0.000 0.920 312 R CA 0.317 56.427 56.100 0.016 0.000 1.046 312 R CB 0.092 30.405 30.300 0.022 0.000 0.984 312 R HN 0.516 nan 8.270 nan 0.000 0.493 313 L N 1.300 122.530 121.223 0.011 0.000 2.376 313 L HA 0.313 4.653 4.340 0.000 0.000 0.275 313 L C -0.698 176.185 176.870 0.022 0.000 0.987 313 L CA -0.872 53.971 54.840 0.006 0.000 0.828 313 L CB 2.239 44.293 42.059 -0.009 0.000 1.249 313 L HN -0.234 nan 8.230 nan 0.000 0.409 314 D N 4.650 125.081 120.400 0.051 0.000 2.473 314 D HA 0.282 4.922 4.640 0.000 0.000 0.226 314 D C -0.383 176.039 176.300 0.202 0.000 1.089 314 D CA -0.354 53.702 54.000 0.093 0.000 0.883 314 D CB 0.716 41.587 40.800 0.118 0.000 1.029 314 D HN 0.137 nan 8.370 nan 0.000 0.517 315 I N 4.168 124.828 120.570 0.150 0.000 2.337 315 I HA 0.109 4.279 4.170 0.000 0.000 0.291 315 I C 0.717 177.018 176.117 0.307 0.000 1.046 315 I CA -0.404 61.054 61.300 0.263 0.000 1.324 315 I CB 0.346 38.418 38.000 0.121 0.000 1.409 315 I HN 0.305 nan 8.210 nan 0.000 0.494 316 H N 5.351 124.608 119.070 0.312 0.000 2.742 316 H HA 0.289 4.845 4.556 0.000 0.000 0.302 316 H C 0.351 175.665 175.328 -0.024 0.000 1.069 316 H CA -0.107 55.954 56.048 0.021 0.000 1.446 316 H CB 1.019 30.678 29.762 -0.172 0.000 1.462 316 H HN 0.608 nan 8.280 nan 0.000 0.499 317 T N 0.588 115.163 114.554 0.036 0.000 2.901 317 T HA 0.407 4.757 4.350 0.000 0.000 0.293 317 T C -0.402 174.270 174.700 -0.046 0.000 1.084 317 T CA -1.170 60.935 62.100 0.009 0.000 1.008 317 T CB 3.119 71.989 68.868 0.004 0.000 1.170 317 T HN 0.629 nan 8.240 nan 0.000 0.509 318 E N 0.305 120.469 120.200 -0.061 0.000 2.248 318 E HA 0.499 4.849 4.350 0.000 0.000 0.267 318 E C -1.117 175.281 176.600 -0.335 0.000 0.877 318 E CA -0.726 55.545 56.400 -0.214 0.000 0.759 318 E CB 1.873 31.428 29.700 -0.241 0.000 1.182 318 E HN 0.714 nan 8.360 nan 0.000 0.418 319 T N 3.777 118.069 114.554 -0.438 0.000 2.837 319 T HA 0.464 4.814 4.350 0.000 0.000 0.285 319 T C -0.904 173.444 174.700 -0.587 0.000 0.984 319 T CA -0.163 61.734 62.100 -0.338 0.000 1.049 319 T CB 0.161 68.915 68.868 -0.190 0.000 0.947 319 T HN 0.244 nan 8.240 nan 0.000 0.472 320 F N 0.863 120.778 119.950 -0.058 0.000 2.593 320 F HA 0.531 5.058 4.527 0.000 0.000 0.320 320 F C 1.066 176.838 175.800 -0.047 0.000 1.060 320 F CA -1.120 56.846 58.000 -0.056 0.000 0.940 320 F CB 1.554 40.508 39.000 -0.077 0.000 1.268 320 F HN 0.539 nan 8.300 nan 0.000 0.475 321 T N -1.028 113.624 114.554 0.162 0.000 2.816 321 T HA 0.333 4.683 4.350 0.000 0.000 0.282 321 T C 1.119 175.867 174.700 0.080 0.000 0.993 321 T CA -0.625 61.525 62.100 0.084 0.000 0.994 321 T CB 0.769 69.671 68.868 0.057 0.000 1.025 321 T HN 0.620 nan 8.240 nan 0.000 0.529 322 L N 0.246 121.496 121.223 0.046 0.000 2.079 322 L HA -0.104 4.237 4.340 0.000 0.000 0.210 322 L C 2.454 179.345 176.870 0.035 0.000 1.081 322 L CA 1.560 56.421 54.840 0.035 0.000 0.752 322 L CB -0.493 41.584 42.059 0.029 0.000 0.896 322 L HN 0.739 nan 8.230 nan 0.000 0.433 323 D N -0.055 120.368 120.400 0.038 0.000 2.178 323 D HA -0.182 4.459 4.640 0.000 0.000 0.201 323 D C 1.715 178.035 176.300 0.034 0.000 0.980 323 D CA 1.125 55.146 54.000 0.035 0.000 0.842 323 D CB -0.035 40.785 40.800 0.034 0.000 0.948 323 D HN 0.487 nan 8.370 nan 0.000 0.472 324 E N 0.271 120.500 120.200 0.049 0.000 2.502 324 E HA 0.073 4.423 4.350 0.000 0.000 0.194 324 E C 1.966 178.524 176.600 -0.071 0.000 1.062 324 E CA -0.004 56.420 56.400 0.041 0.000 0.867 324 E CB 0.113 29.921 29.700 0.179 0.000 0.888 324 E HN 0.191 nan 8.360 nan 0.000 0.510 325 G N 2.982 111.755 108.800 -0.046 0.000 2.586 325 G HA2 -0.263 3.697 3.960 0.000 0.000 0.218 325 G HA3 -0.263 3.697 3.960 0.000 0.000 0.218 325 G C -0.801 174.065 174.900 -0.058 0.000 1.216 325 G CA 0.752 45.804 45.100 -0.079 0.000 0.786 325 G HN 0.251 nan 8.290 nan 0.000 0.583 326 P HA -0.035 nan 4.420 nan 0.000 0.215 326 P C 2.237 179.536 177.300 -0.002 0.000 1.153 326 P CA 2.074 65.219 63.100 0.075 0.000 0.853 326 P CB -0.235 31.490 31.700 0.041 0.000 0.788 327 A N 0.120 122.903 122.820 -0.063 0.000 1.908 327 A HA -0.172 4.148 4.320 0.000 0.000 0.218 327 A C 2.343 179.794 177.584 -0.221 0.000 1.181 327 A CA 2.296 54.279 52.037 -0.090 0.000 0.627 327 A CB -1.658 17.315 19.000 -0.046 0.000 0.818 327 A HN 0.198 nan 8.150 nan 0.000 0.445 328 A N -1.531 120.996 122.820 -0.488 0.000 1.940 328 A HA -0.130 4.190 4.320 0.000 0.000 0.219 328 A C 2.085 179.338 177.584 -0.551 0.000 1.176 328 A CA 1.565 53.056 52.037 -0.909 0.000 0.631 328 A CB -0.845 17.223 19.000 -1.555 0.000 0.814 328 A HN 0.640 nan 8.150 nan 0.000 0.446 329 Y N -0.394 119.730 120.300 -0.293 0.000 2.274 329 Y HA -0.173 4.378 4.550 0.000 0.000 0.290 329 Y C 2.744 178.543 175.900 -0.169 0.000 1.145 329 Y CA 1.481 59.455 58.100 -0.210 0.000 1.203 329 Y CB -0.104 38.252 38.460 -0.173 0.000 0.984 329 Y HN 0.226 nan 8.280 nan 0.000 0.533 330 R N -0.158 120.338 120.500 -0.007 0.000 2.081 330 R HA -0.136 4.205 4.340 0.000 0.000 0.235 330 R C 2.264 178.542 176.300 -0.036 0.000 1.131 330 R CA 1.048 57.135 56.100 -0.022 0.000 0.960 330 R CB -0.203 30.084 30.300 -0.021 0.000 0.856 330 R HN 0.259 nan 8.270 nan 0.000 0.436 331 R N 0.674 121.130 120.500 -0.073 0.000 2.096 331 R HA -0.128 4.212 4.340 0.000 0.000 0.235 331 R C 2.269 178.548 176.300 -0.035 0.000 1.127 331 R CA 0.930 57.004 56.100 -0.043 0.000 0.968 331 R CB -0.691 29.585 30.300 -0.040 0.000 0.861 331 R HN 0.174 nan 8.270 nan 0.000 0.440 332 L N 1.272 122.449 121.223 -0.077 0.000 2.056 332 L HA -0.088 4.252 4.340 0.000 0.000 0.207 332 L C 2.403 179.254 176.870 -0.031 0.000 1.078 332 L CA 1.594 56.404 54.840 -0.050 0.000 0.749 332 L CB -0.310 41.695 42.059 -0.090 0.000 0.901 332 L HN -0.025 nan 8.230 nan 0.000 0.433 333 R N -0.081 120.390 120.500 -0.049 0.000 2.091 333 R HA -0.203 4.137 4.340 0.000 0.000 0.238 333 R C 1.921 178.233 176.300 0.021 0.000 1.136 333 R CA 1.842 57.917 56.100 -0.041 0.000 0.959 333 R CB -0.378 29.898 30.300 -0.041 0.000 0.856 333 R HN 0.688 nan 8.270 nan 0.000 0.437 334 E N -0.634 119.577 120.200 0.018 0.000 2.478 334 E HA 0.056 4.406 4.350 0.000 0.000 0.194 334 E C 0.685 177.311 176.600 0.044 0.000 1.045 334 E CA 0.517 56.935 56.400 0.031 0.000 0.868 334 E CB 0.414 30.126 29.700 0.019 0.000 0.885 334 E HN 0.309 nan 8.360 nan 0.000 0.505 335 G N 1.734 110.567 108.800 0.054 0.000 2.182 335 G HA2 -0.321 3.639 3.960 0.000 0.000 0.248 335 G HA3 -0.321 3.639 3.960 0.000 0.000 0.248 335 G C 0.657 175.582 174.900 0.041 0.000 1.042 335 G CA 0.526 45.663 45.100 0.062 0.000 0.775 335 G HN 0.532 nan 8.290 nan 0.000 0.501 336 S N -1.131 114.591 115.700 0.036 0.000 2.568 336 S HA 0.527 4.997 4.470 0.000 0.000 0.232 336 S C 0.663 175.291 174.600 0.046 0.000 0.975 336 S CA -0.304 57.917 58.200 0.035 0.000 0.949 336 S CB 0.244 63.465 63.200 0.035 0.000 0.829 336 S HN 0.520 nan 8.310 nan 0.000 0.479 337 I N 2.405 123.003 120.570 0.047 0.000 2.304 337 I HA 0.364 4.535 4.170 0.000 0.000 0.291 337 I C 0.703 176.827 176.117 0.012 0.000 1.018 337 I CA -0.565 60.770 61.300 0.058 0.000 1.260 337 I CB 1.061 39.109 38.000 0.081 0.000 1.390 337 I HN 0.087 nan 8.210 nan 0.000 0.475 338 R N 5.872 126.369 120.500 -0.005 0.000 4.164 338 R HA 0.387 4.727 4.340 0.000 0.000 0.195 338 R C 0.469 176.697 176.300 -0.120 0.000 1.712 338 R CA 0.447 56.518 56.100 -0.048 0.000 1.457 338 R CB -0.324 29.964 30.300 -0.019 0.000 1.387 338 R HN 1.039 nan 8.270 nan 0.000 0.785 339 G N 1.174 109.868 108.800 -0.177 0.000 2.254 339 G HA2 -0.138 3.822 3.960 0.000 0.000 0.193 339 G HA3 -0.138 3.822 3.960 0.000 0.000 0.193 339 G C -1.383 173.461 174.900 -0.093 0.000 1.233 339 G CA -0.827 44.073 45.100 -0.334 0.000 1.290 339 G HN 0.295 nan 8.290 nan 0.000 0.517 340 R N 1.265 121.762 120.500 -0.005 0.000 2.494 340 R HA 0.626 4.966 4.340 0.000 0.000 0.305 340 R C 0.386 176.724 176.300 0.062 0.000 0.959 340 R CA 0.053 56.183 56.100 0.051 0.000 0.864 340 R CB 0.956 31.314 30.300 0.095 0.000 1.159 340 R HN 1.026 nan 8.270 nan 0.000 0.446 341 G N 1.481 110.322 108.800 0.070 0.000 2.372 341 G HA2 0.443 4.403 3.960 0.000 0.000 0.283 341 G HA3 0.443 4.403 3.960 0.000 0.000 0.283 341 G C -0.836 174.123 174.900 0.099 0.000 1.177 341 G CA -0.210 44.995 45.100 0.176 0.000 0.842 341 G HN 0.300 nan 8.290 nan 0.000 0.503 342 V N 2.860 122.877 119.914 0.171 0.000 2.525 342 V HA 0.274 4.395 4.120 0.000 0.000 0.299 342 V C -0.085 176.083 176.094 0.124 0.000 1.034 342 V CA -0.771 61.577 62.300 0.081 0.000 0.863 342 V CB 1.809 33.651 31.823 0.032 0.000 0.999 342 V HN 0.571 nan 8.190 nan 0.000 0.423 343 V N 5.388 125.340 119.914 0.064 0.000 2.461 343 V HA 0.334 4.455 4.120 0.000 0.000 0.275 343 V C 0.054 176.164 176.094 0.026 0.000 1.047 343 V CA -0.364 61.975 62.300 0.065 0.000 0.955 343 V CB 1.731 33.567 31.823 0.020 0.000 0.988 343 V HN 0.623 nan 8.190 nan 0.000 0.471 344 V N 8.088 128.016 119.914 0.023 0.000 2.275 344 V HA 0.291 4.412 4.120 0.000 0.000 0.272 344 V C -1.807 174.282 176.094 -0.009 0.000 1.028 344 V CA -1.465 60.832 62.300 -0.005 0.000 0.810 344 V CB 0.895 32.709 31.823 -0.015 0.000 1.043 344 V HN 0.797 nan 8.190 nan 0.000 0.453 345 P HA 0.000 nan 4.420 nan 0.000 0.216 345 P CA 0.000 63.083 63.100 -0.029 0.000 0.800 345 P CB 0.000 31.662 31.700 -0.063 0.000 0.726