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 1d1t_1_B DATA FIRST_RESID 1 DATA SEQUENCE GTAGKVIKCK AAVLWEQKQP FSIEEIEVAP PKTKEVRIKI LATGICRTDD DATA SEQUENCE HVIKGTMVSK FPVIVGHEAT GIVESIGEGV TTVKPGDKVI PLFLPQCREC DATA SEQUENCE NACRNPDGNL CIRSDIXTGR GVLADGTTRF TCKGKPVHHF LNTSTFTEYT DATA SEQUENCE VVDESSVAKI DDAAPPEKVC LIGCGFSTGY GAAVKTGKVK PGSTCVVFGL DATA SEQUENCE GGVGLSVIMG CKSAGASRII GIDLNKDKFE KAMAVGATEC ISPKDSTKPI DATA SEQUENCE SEVLSEMTGN NVGYTFEVIG HLETMIDALA SCHMNYGTSV VVGVPPSAKM DATA SEQUENCE LTYDPMLLFT GRTWKGCVFG GLKSRDDVPK LVTEFLAKKF DLDQLITHVL DATA SEQUENCE PFKKISEGFE LLNSGQSIRT VLTF 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.886 174.900 -0.023 0.000 0.946 1 G CA 0.000 45.093 45.100 -0.011 0.000 0.502 2 T N -0.896 113.638 114.554 -0.033 0.000 3.054 2 T HA 0.485 4.836 4.350 0.000 0.000 0.259 2 T C 1.452 176.124 174.700 -0.047 0.000 1.092 2 T CA 1.264 63.328 62.100 -0.061 0.000 1.121 2 T CB -0.123 68.678 68.868 -0.112 0.000 0.912 2 T HN 1.637 nan 8.240 nan 0.000 0.489 3 A N 1.213 124.018 122.820 -0.025 0.000 2.565 3 A HA 0.463 4.783 4.320 0.000 0.000 0.237 3 A C 1.776 179.349 177.584 -0.018 0.000 1.053 3 A CA 0.342 52.370 52.037 -0.016 0.000 0.755 3 A CB -1.139 17.858 19.000 -0.006 0.000 0.980 3 A HN 1.437 nan 8.150 nan 0.000 0.506 4 G N 0.653 109.443 108.800 -0.016 0.000 2.187 4 G HA2 -0.239 3.721 3.960 0.000 0.000 0.261 4 G HA3 -0.239 3.721 3.960 0.000 0.000 0.261 4 G C 0.118 175.007 174.900 -0.019 0.000 1.000 4 G CA 1.291 46.382 45.100 -0.015 0.000 0.718 4 G HN 0.894 nan 8.290 nan 0.000 0.519 5 K N -1.007 119.376 120.400 -0.028 0.000 2.435 5 K HA 0.681 5.001 4.320 0.000 0.000 0.251 5 K C 0.101 176.676 176.600 -0.041 0.000 0.954 5 K CA -0.753 55.514 56.287 -0.032 0.000 0.820 5 K CB 2.184 34.662 32.500 -0.037 0.000 1.292 5 K HN 0.134 nan 8.250 nan 0.000 0.436 6 V N 3.991 123.885 119.914 -0.032 0.000 2.470 6 V HA 0.230 4.350 4.120 0.000 0.000 0.276 6 V C 0.538 176.599 176.094 -0.055 0.000 1.040 6 V CA -0.331 61.951 62.300 -0.029 0.000 1.008 6 V CB 0.040 31.859 31.823 -0.008 0.000 0.990 6 V HN 0.563 nan 8.190 nan 0.000 0.477 7 I N 5.419 125.937 120.570 -0.087 0.000 2.581 7 I HA 0.326 4.496 4.170 0.000 0.000 0.288 7 I C 0.422 176.494 176.117 -0.075 0.000 1.047 7 I CA -0.351 60.855 61.300 -0.157 0.000 1.374 7 I CB 0.987 38.776 38.000 -0.352 0.000 1.423 7 I HN 0.534 nan 8.210 nan 0.000 0.549 8 K N 5.579 125.939 120.400 -0.067 0.000 2.358 8 K HA 0.564 4.884 4.320 0.000 0.000 0.260 8 K C -0.987 175.623 176.600 0.017 0.000 0.956 8 K CA -0.521 55.764 56.287 -0.003 0.000 0.834 8 K CB 1.868 34.373 32.500 0.008 0.000 1.102 8 K HN 0.820 nan 8.250 nan 0.000 0.431 9 C N -0.164 119.174 119.300 0.064 0.000 3.292 9 C HA 0.558 5.018 4.460 0.000 0.000 0.369 9 C C -1.300 173.759 174.990 0.115 0.000 1.664 9 C CA -1.162 57.924 59.018 0.113 0.000 1.204 9 C CB 0.988 28.849 27.740 0.201 0.000 1.978 9 C HN 0.722 nan 8.230 nan 0.000 0.435 10 K N 0.683 121.169 120.400 0.144 0.000 2.156 10 K HA 0.821 5.141 4.320 0.000 0.000 0.250 10 K C -0.633 176.060 176.600 0.156 0.000 0.955 10 K CA -0.021 56.361 56.287 0.159 0.000 0.855 10 K CB 2.059 34.680 32.500 0.201 0.000 1.101 10 K HN 1.143 nan 8.250 nan 0.000 0.434 11 A N 0.785 123.704 122.820 0.165 0.000 2.547 11 A HA 0.638 4.958 4.320 0.000 0.000 0.297 11 A C -1.533 176.188 177.584 0.228 0.000 1.056 11 A CA -0.783 51.343 52.037 0.149 0.000 0.688 11 A CB 1.589 20.548 19.000 -0.068 0.000 1.282 11 A HN 0.680 nan 8.150 nan 0.000 0.400 12 A N 1.566 124.604 122.820 0.364 0.000 2.350 12 A HA 0.581 4.902 4.320 0.000 0.000 0.293 12 A C -0.101 177.645 177.584 0.268 0.000 1.231 12 A CA -0.153 52.035 52.037 0.251 0.000 0.883 12 A CB -0.334 18.658 19.000 -0.012 0.000 1.133 12 A HN 1.240 nan 8.150 nan 0.000 0.533 13 V N 3.677 123.681 119.914 0.150 0.000 2.713 13 V HA 0.455 4.575 4.120 0.000 0.000 0.307 13 V C 0.000 176.030 176.094 -0.108 0.000 1.052 13 V CA -0.509 61.731 62.300 -0.100 0.000 0.967 13 V CB 1.677 33.216 31.823 -0.473 0.000 1.019 13 V HN 0.744 nan 8.190 nan 0.000 0.459 14 L N 2.180 123.277 121.223 -0.211 0.000 2.343 14 L HA 0.348 4.688 4.340 0.000 0.000 0.278 14 L C -0.134 176.667 176.870 -0.115 0.000 0.996 14 L CA -0.178 54.575 54.840 -0.145 0.000 0.831 14 L CB 1.886 43.908 42.059 -0.061 0.000 1.232 14 L HN 0.756 nan 8.230 nan 0.000 0.413 15 W N 0.815 122.143 121.300 0.046 0.000 2.523 15 W HA 0.117 4.778 4.660 0.000 0.000 0.278 15 W C 0.836 177.327 176.519 -0.047 0.000 1.236 15 W CA 0.178 57.557 57.345 0.056 0.000 1.306 15 W CB 0.577 30.041 29.460 0.006 0.000 1.101 15 W HN 0.392 nan 8.180 nan 0.000 0.577 16 E N -0.859 119.242 120.200 -0.165 0.000 2.454 16 E HA 0.108 4.458 4.350 0.000 0.000 0.279 16 E C -0.813 175.181 176.600 -1.009 0.000 1.029 16 E CA -0.794 55.168 56.400 -0.730 0.000 0.831 16 E CB 0.753 30.259 29.700 -0.323 0.000 1.405 16 E HN -0.007 nan 8.360 nan 0.000 0.463 17 Q N 0.127 119.238 119.800 -1.148 0.000 2.368 17 Q HA 0.361 4.701 4.340 0.000 0.000 0.237 17 Q C -0.640 175.183 176.000 -0.296 0.000 0.987 17 Q CA -0.376 55.069 55.803 -0.597 0.000 0.896 17 Q CB 0.796 29.335 28.738 -0.331 0.000 1.241 17 Q HN 0.415 nan 8.270 nan 0.000 0.485 18 K N 0.190 120.485 120.400 -0.176 0.000 3.096 18 K HA -0.244 4.076 4.320 0.000 0.000 0.266 18 K C -0.967 175.553 176.600 -0.134 0.000 1.043 18 K CA 0.785 56.998 56.287 -0.123 0.000 0.758 18 K CB -1.447 30.999 32.500 -0.091 0.000 1.260 18 K HN 0.731 nan 8.250 nan 0.000 0.481 19 Q N -0.737 118.961 119.800 -0.170 0.000 2.416 19 Q HA 0.420 4.760 4.340 0.000 0.000 0.281 19 Q C -2.599 173.278 176.000 -0.205 0.000 1.067 19 Q CA -2.104 53.611 55.803 -0.146 0.000 0.809 19 Q CB 2.653 31.321 28.738 -0.117 0.000 1.418 19 Q HN -0.090 nan 8.270 nan 0.000 0.411 20 P HA 0.170 nan 4.420 nan 0.000 0.274 20 P C -0.954 176.229 177.300 -0.196 0.000 1.256 20 P CA -0.292 62.704 63.100 -0.174 0.000 0.795 20 P CB 0.463 32.130 31.700 -0.055 0.000 1.038 21 F N -0.295 119.588 119.950 -0.112 0.000 2.496 21 F HA 0.278 4.806 4.527 0.000 0.000 0.344 21 F C 1.265 177.058 175.800 -0.013 0.000 1.155 21 F CA 0.824 58.771 58.000 -0.089 0.000 1.302 21 F CB 0.502 39.401 39.000 -0.167 0.000 1.159 21 F HN 0.081 nan 8.300 nan 0.000 0.595 22 S N 3.794 119.652 115.700 0.263 0.000 2.789 22 S HA 0.477 4.947 4.470 0.000 0.000 0.286 22 S C -0.773 173.963 174.600 0.226 0.000 1.153 22 S CA -0.735 57.612 58.200 0.244 0.000 1.084 22 S CB 0.008 63.444 63.200 0.394 0.000 1.036 22 S HN 0.474 nan 8.310 nan 0.000 0.484 23 I N 3.912 124.566 120.570 0.141 0.000 2.505 23 I HA 0.264 4.434 4.170 0.000 0.000 0.287 23 I C 0.527 176.740 176.117 0.160 0.000 1.104 23 I CA 0.102 61.478 61.300 0.127 0.000 1.387 23 I CB 0.556 38.583 38.000 0.046 0.000 1.404 23 I HN 0.596 nan 8.210 nan 0.000 0.528 24 E N 4.362 124.669 120.200 0.179 0.000 2.339 24 E HA 0.363 4.713 4.350 0.000 0.000 0.262 24 E C -0.941 175.745 176.600 0.145 0.000 0.934 24 E CA -0.773 55.742 56.400 0.192 0.000 0.802 24 E CB 1.448 31.316 29.700 0.280 0.000 1.275 24 E HN 0.337 nan 8.360 nan 0.000 0.427 25 E N 1.245 121.527 120.200 0.136 0.000 2.194 25 E HA 0.382 4.732 4.350 0.000 0.000 0.284 25 E C -0.855 175.807 176.600 0.104 0.000 1.035 25 E CA -0.178 56.286 56.400 0.107 0.000 0.836 25 E CB 0.312 30.068 29.700 0.092 0.000 1.070 25 E HN 0.434 nan 8.360 nan 0.000 0.401 26 I N -0.377 120.241 120.570 0.081 0.000 3.002 26 I HA 0.669 4.839 4.170 0.000 0.000 0.310 26 I C -0.666 175.499 176.117 0.079 0.000 1.087 26 I CA -1.145 60.197 61.300 0.070 0.000 1.017 26 I CB 2.270 40.271 38.000 0.002 0.000 1.226 26 I HN 0.170 nan 8.210 nan 0.000 0.443 27 E N 2.330 122.589 120.200 0.098 0.000 2.195 27 E HA 0.644 4.994 4.350 0.000 0.000 0.271 27 E C -1.335 175.357 176.600 0.154 0.000 0.923 27 E CA -0.757 55.698 56.400 0.092 0.000 0.790 27 E CB 2.582 32.324 29.700 0.070 0.000 1.155 27 E HN 0.456 nan 8.360 nan 0.000 0.402 28 V N 2.356 122.347 119.914 0.128 0.000 2.376 28 V HA 0.560 4.680 4.120 0.000 0.000 0.287 28 V C -0.010 176.114 176.094 0.049 0.000 1.015 28 V CA -0.921 61.478 62.300 0.164 0.000 0.834 28 V CB 1.327 33.284 31.823 0.222 0.000 1.001 28 V HN 0.862 nan 8.190 nan 0.000 0.428 29 A N 8.450 131.279 122.820 0.016 0.000 2.406 29 A HA 0.622 4.943 4.320 0.000 0.000 0.243 29 A C -2.059 175.515 177.584 -0.017 0.000 1.082 29 A CA -0.871 51.161 52.037 -0.008 0.000 0.786 29 A CB -0.090 18.899 19.000 -0.017 0.000 1.029 29 A HN 0.623 nan 8.150 nan 0.000 0.495 30 P HA 0.234 nan 4.420 nan 0.000 0.274 30 P C -2.726 174.564 177.300 -0.017 0.000 1.237 30 P CA -1.340 61.751 63.100 -0.016 0.000 0.793 30 P CB -0.129 31.561 31.700 -0.017 0.000 0.977 31 P HA 0.136 nan 4.420 nan 0.000 0.271 31 P C -0.098 177.191 177.300 -0.017 0.000 1.216 31 P CA 0.322 63.413 63.100 -0.015 0.000 0.771 31 P CB 0.947 32.644 31.700 -0.006 0.000 0.864 32 K N 0.911 121.297 120.400 -0.024 0.000 2.646 32 K HA 0.293 4.614 4.320 0.000 0.000 0.270 32 K C 0.409 176.996 176.600 -0.021 0.000 1.026 32 K CA -0.603 55.670 56.287 -0.023 0.000 1.043 32 K CB -0.004 32.479 32.500 -0.028 0.000 1.383 32 K HN 0.340 nan 8.250 nan 0.000 0.513 33 T N 2.554 117.096 114.554 -0.021 0.000 2.923 33 T HA -0.045 4.305 4.350 0.000 0.000 0.304 33 T C 0.072 174.759 174.700 -0.022 0.000 1.044 33 T CA 0.605 62.694 62.100 -0.019 0.000 1.141 33 T CB -0.081 68.776 68.868 -0.018 0.000 1.023 33 T HN 0.486 nan 8.240 nan 0.000 0.533 34 K N 0.364 120.753 120.400 -0.019 0.000 3.020 34 K HA -0.218 4.102 4.320 0.000 0.000 0.266 34 K C 0.115 176.702 176.600 -0.022 0.000 1.067 34 K CA 0.981 57.256 56.287 -0.020 0.000 0.780 34 K CB -1.096 31.391 32.500 -0.022 0.000 1.220 34 K HN 0.720 nan 8.250 nan 0.000 0.483 35 E N -0.410 119.777 120.200 -0.021 0.000 2.264 35 E HA 0.623 4.973 4.350 0.000 0.000 0.260 35 E C -0.726 175.868 176.600 -0.010 0.000 0.961 35 E CA -1.137 55.251 56.400 -0.021 0.000 0.834 35 E CB 2.270 31.954 29.700 -0.027 0.000 1.230 35 E HN -0.047 nan 8.360 nan 0.000 0.412 36 V N 1.345 121.257 119.914 -0.004 0.000 2.668 36 V HA 0.341 4.462 4.120 0.000 0.000 0.304 36 V C -0.732 175.373 176.094 0.018 0.000 1.071 36 V CA -0.767 61.537 62.300 0.006 0.000 0.894 36 V CB 1.835 33.660 31.823 0.003 0.000 1.008 36 V HN 0.525 nan 8.190 nan 0.000 0.425 37 R N 4.331 124.850 120.500 0.032 0.000 2.254 37 R HA 0.742 5.082 4.340 0.000 0.000 0.318 37 R C -1.194 175.150 176.300 0.074 0.000 1.031 37 R CA -0.284 55.854 56.100 0.064 0.000 0.905 37 R CB 0.806 31.154 30.300 0.079 0.000 1.050 37 R HN 0.712 nan 8.270 nan 0.000 0.456 38 I N 3.499 124.104 120.570 0.059 0.000 2.569 38 I HA 0.307 4.478 4.170 0.000 0.000 0.296 38 I C -0.363 175.670 176.117 -0.140 0.000 1.028 38 I CA -0.915 60.375 61.300 -0.016 0.000 1.082 38 I CB 2.113 40.088 38.000 -0.041 0.000 1.264 38 I HN 0.487 nan 8.210 nan 0.000 0.429 39 K N 6.197 126.428 120.400 -0.283 0.000 2.211 39 K HA 0.447 4.767 4.320 0.000 0.000 0.275 39 K C -0.835 175.444 176.600 -0.535 0.000 1.024 39 K CA -0.613 55.248 56.287 -0.709 0.000 0.887 39 K CB 0.855 33.005 32.500 -0.583 0.000 1.084 39 K HN 0.411 nan 8.250 nan 0.000 0.463 40 I N 6.804 126.932 120.570 -0.736 0.000 2.371 40 I HA 0.035 4.205 4.170 0.000 0.000 0.290 40 I C 1.090 176.827 176.117 -0.633 0.000 1.028 40 I CA -0.004 60.888 61.300 -0.680 0.000 1.345 40 I CB 0.959 38.420 38.000 -0.899 0.000 1.407 40 I HN 0.795 nan 8.210 nan 0.000 0.501 41 L N 4.742 125.819 121.223 -0.243 0.000 2.269 41 L HA 0.380 4.720 4.340 0.000 0.000 0.200 41 L C 0.829 177.789 176.870 0.149 0.000 1.069 41 L CA 0.405 55.221 54.840 -0.039 0.000 0.804 41 L CB -0.019 42.026 42.059 -0.022 0.000 0.987 41 L HN 0.713 nan 8.230 nan 0.000 0.468 42 A N -0.946 121.951 122.820 0.128 0.000 2.572 42 A HA 0.668 4.988 4.320 0.000 0.000 0.295 42 A C -0.922 176.771 177.584 0.181 0.000 1.072 42 A CA -0.268 51.884 52.037 0.192 0.000 0.691 42 A CB 1.992 21.060 19.000 0.114 0.000 1.291 42 A HN -0.096 nan 8.150 nan 0.000 0.404 43 T N 0.167 114.856 114.554 0.226 0.000 3.105 43 T HA 0.608 4.958 4.350 0.000 0.000 0.321 43 T C 0.122 174.949 174.700 0.212 0.000 1.135 43 T CA 0.365 62.609 62.100 0.240 0.000 1.053 43 T CB 1.016 70.131 68.868 0.411 0.000 1.133 43 T HN 1.746 nan 8.240 nan 0.000 0.463 44 G N 2.859 111.745 108.800 0.143 0.000 2.537 44 G HA2 0.623 4.584 3.960 0.000 0.000 0.273 44 G HA3 0.623 4.584 3.960 0.000 0.000 0.273 44 G C -0.369 174.610 174.900 0.131 0.000 1.189 44 G CA -0.684 44.469 45.100 0.089 0.000 0.881 44 G HN 0.841 nan 8.290 nan 0.000 0.535 45 I N 0.856 121.438 120.570 0.020 0.000 2.307 45 I HA 0.177 4.347 4.170 0.000 0.000 0.287 45 I C 0.150 176.205 176.117 -0.104 0.000 1.054 45 I CA -0.404 60.865 61.300 -0.051 0.000 1.218 45 I CB 0.945 38.724 38.000 -0.369 0.000 1.398 45 I HN 0.322 nan 8.210 nan 0.000 0.475 46 C N 6.244 125.525 119.300 -0.032 0.000 2.405 46 C HA 0.313 4.773 4.460 0.000 0.000 0.365 46 C C 2.009 176.994 174.990 -0.009 0.000 1.233 46 C CA -0.569 58.442 59.018 -0.013 0.000 2.230 46 C CB 1.126 28.887 27.740 0.035 0.000 2.443 46 C HN 0.930 nan 8.230 nan 0.000 0.556 47 R N 2.088 122.551 120.500 -0.062 0.000 2.159 47 R HA -0.081 4.259 4.340 0.000 0.000 0.237 47 R C 1.841 177.918 176.300 -0.372 0.000 1.131 47 R CA 2.612 58.613 56.100 -0.165 0.000 0.982 47 R CB -0.901 29.307 30.300 -0.153 0.000 0.868 47 R HN 0.913 nan 8.270 nan 0.000 0.453 48 T N 0.848 115.289 114.554 -0.188 0.000 2.746 48 T HA -0.100 4.250 4.350 0.000 0.000 0.267 48 T C 0.998 175.754 174.700 0.094 0.000 1.039 48 T CA 1.537 63.568 62.100 -0.116 0.000 1.142 48 T CB -0.290 68.605 68.868 0.045 0.000 0.866 48 T HN 0.361 nan 8.240 nan 0.000 0.444 49 D N 1.103 121.647 120.400 0.239 0.000 2.149 49 D HA -0.124 4.516 4.640 0.000 0.000 0.198 49 D C 1.850 178.343 176.300 0.321 0.000 0.990 49 D CA 1.160 55.334 54.000 0.290 0.000 0.839 49 D CB -0.332 40.779 40.800 0.519 0.000 0.948 49 D HN 0.355 nan 8.370 nan 0.000 0.460 50 D N -0.310 120.312 120.400 0.369 0.000 2.224 50 D HA -0.101 4.539 4.640 0.000 0.000 0.205 50 D C 1.820 178.253 176.300 0.221 0.000 0.965 50 D CA 0.815 55.040 54.000 0.374 0.000 0.852 50 D CB 0.003 41.014 40.800 0.350 0.000 0.947 50 D HN 0.373 nan 8.370 nan 0.000 0.494 51 H N -1.177 117.989 119.070 0.159 0.000 2.353 51 H HA -0.081 4.476 4.556 0.000 0.000 0.300 51 H C 2.152 177.529 175.328 0.083 0.000 1.090 51 H CA 0.999 57.113 56.048 0.109 0.000 1.327 51 H CB 0.286 30.111 29.762 0.106 0.000 1.383 51 H HN 0.032 nan 8.280 nan 0.000 0.508 52 V N 1.059 121.074 119.914 0.170 0.000 2.287 52 V HA -0.274 3.846 4.120 0.000 0.000 0.248 52 V C 2.360 178.518 176.094 0.107 0.000 1.053 52 V CA 1.831 64.177 62.300 0.077 0.000 1.027 52 V CB -0.495 31.226 31.823 -0.171 0.000 0.646 52 V HN 0.369 nan 8.190 nan 0.000 0.447 53 I N -0.338 120.246 120.570 0.023 0.000 2.099 53 I HA -0.243 3.927 4.170 0.000 0.000 0.239 53 I C 2.573 178.692 176.117 0.003 0.000 1.066 53 I CA 1.543 62.809 61.300 -0.057 0.000 1.324 53 I CB -0.472 37.438 38.000 -0.151 0.000 1.037 53 I HN 0.209 nan 8.210 nan 0.000 0.401 54 K N 0.624 121.065 120.400 0.069 0.000 2.281 54 K HA -0.093 4.227 4.320 0.000 0.000 0.203 54 K C 1.520 178.157 176.600 0.062 0.000 1.046 54 K CA 1.158 57.490 56.287 0.076 0.000 0.938 54 K CB -0.517 32.063 32.500 0.133 0.000 0.737 54 K HN 0.627 nan 8.250 nan 0.000 0.458 55 G N 0.933 109.784 108.800 0.085 0.000 2.175 55 G HA2 -0.275 3.685 3.960 0.000 0.000 0.244 55 G HA3 -0.275 3.685 3.960 0.000 0.000 0.244 55 G C 0.779 175.725 174.900 0.077 0.000 0.982 55 G CA 0.807 45.958 45.100 0.084 0.000 0.641 55 G HN 0.379 nan 8.290 nan 0.000 0.527 56 T N -2.328 112.266 114.554 0.067 0.000 3.235 56 T HA 0.628 4.978 4.350 0.000 0.000 0.251 56 T C 0.410 175.112 174.700 0.004 0.000 1.060 56 T CA 0.890 62.993 62.100 0.005 0.000 0.949 56 T CB 0.224 69.047 68.868 -0.075 0.000 1.020 56 T HN 1.008 nan 8.240 nan 0.000 0.564 57 M N 1.452 121.107 119.600 0.091 0.000 2.271 57 M HA 0.567 5.047 4.480 0.000 0.000 0.285 57 M C -1.114 175.259 176.300 0.121 0.000 1.059 57 M CA -0.886 54.489 55.300 0.125 0.000 0.940 57 M CB 2.297 35.040 32.600 0.239 0.000 1.636 57 M HN -0.049 nan 8.290 nan 0.000 0.460 58 V N 4.262 124.229 119.914 0.088 0.000 2.637 58 V HA 0.733 4.853 4.120 0.000 0.000 0.296 58 V C -0.579 175.542 176.094 0.044 0.000 1.046 58 V CA 0.883 63.222 62.300 0.064 0.000 1.066 58 V CB 1.029 32.871 31.823 0.031 0.000 0.968 58 V HN 0.990 nan 8.190 nan 0.000 0.483 59 S N 5.042 120.720 115.700 -0.037 0.000 2.565 59 S HA 0.480 4.950 4.470 0.000 0.000 0.274 59 S C -1.082 173.293 174.600 -0.376 0.000 1.144 59 S CA -0.896 57.169 58.200 -0.226 0.000 0.849 59 S CB 1.459 64.411 63.200 -0.412 0.000 1.103 59 S HN 0.853 nan 8.310 nan 0.000 0.455 60 K N 1.609 121.752 120.400 -0.429 0.000 2.098 60 K HA 0.604 4.924 4.320 0.000 0.000 0.261 60 K C -1.230 175.098 176.600 -0.453 0.000 0.987 60 K CA -0.253 55.805 56.287 -0.382 0.000 0.916 60 K CB 0.691 32.758 32.500 -0.721 0.000 1.039 60 K HN 0.418 nan 8.250 nan 0.000 0.455 61 F N 1.574 121.567 119.950 0.072 0.000 2.561 61 F HA 0.377 4.904 4.527 0.000 0.000 0.321 61 F C -1.771 174.154 175.800 0.208 0.000 1.065 61 F CA -2.144 55.930 58.000 0.123 0.000 0.934 61 F CB 1.248 40.287 39.000 0.064 0.000 1.215 61 F HN 0.403 nan 8.300 nan 0.000 0.471 62 P HA 0.334 nan 4.420 nan 0.000 0.274 62 P C -1.281 176.041 177.300 0.037 0.000 1.246 62 P CA -0.259 62.927 63.100 0.144 0.000 0.795 62 P CB 2.271 33.800 31.700 -0.284 0.000 1.006 63 V N 1.419 121.292 119.914 -0.068 0.000 3.087 63 V HA 0.470 4.590 4.120 0.000 0.000 0.306 63 V C -1.113 174.913 176.094 -0.114 0.000 1.187 63 V CA -1.045 61.199 62.300 -0.093 0.000 0.999 63 V CB 2.194 33.873 31.823 -0.240 0.000 1.049 63 V HN 0.352 nan 8.190 nan 0.000 0.431 64 I N 6.232 126.756 120.570 -0.077 0.000 2.359 64 I HA 0.432 4.602 4.170 0.000 0.000 0.284 64 I C 0.470 176.583 176.117 -0.007 0.000 1.018 64 I CA -0.545 60.706 61.300 -0.082 0.000 1.173 64 I CB 1.552 39.363 38.000 -0.315 0.000 1.326 64 I HN 0.686 nan 8.210 nan 0.000 0.462 65 V N 3.718 123.600 119.914 -0.052 0.000 3.894 65 V HA 0.888 5.008 4.120 0.000 0.000 0.268 65 V C 0.648 176.515 176.094 -0.379 0.000 0.956 65 V CA 0.006 62.169 62.300 -0.229 0.000 0.843 65 V CB 0.243 31.764 31.823 -0.502 0.000 1.198 65 V HN 0.980 nan 8.190 nan 0.000 0.393 66 G N 0.270 108.661 108.800 -0.681 0.000 3.019 66 G HA2 0.026 3.986 3.960 0.000 0.000 0.686 66 G HA3 0.026 3.986 3.960 0.000 0.000 0.686 66 G C -0.195 174.574 174.900 -0.217 0.000 1.056 66 G CA 0.429 44.765 45.100 -1.274 0.000 0.774 66 G HN 2.365 nan 8.290 nan 0.000 0.583 67 H N -0.057 118.922 119.070 -0.152 0.000 3.881 67 H HA 0.234 4.790 4.556 0.000 0.000 0.256 67 H C 0.473 175.828 175.328 0.045 0.000 1.069 67 H CA 0.462 56.495 56.048 -0.024 0.000 1.145 67 H CB 0.585 30.293 29.762 -0.090 0.000 1.445 67 H HN 0.606 nan 8.280 nan 0.000 0.700 68 E N 1.848 121.820 120.200 -0.380 0.000 1.941 68 E HA 0.561 4.912 4.350 0.000 0.000 0.275 68 E C -0.886 175.719 176.600 0.009 0.000 1.113 68 E CA -0.299 56.032 56.400 -0.116 0.000 0.878 68 E CB 0.248 29.840 29.700 -0.180 0.000 1.070 68 E HN 0.512 nan 8.360 nan 0.000 0.399 69 A N 3.324 126.176 122.820 0.054 0.000 2.609 69 A HA 0.654 4.975 4.320 0.000 0.000 0.291 69 A C -0.832 176.778 177.584 0.044 0.000 1.096 69 A CA -0.760 51.312 52.037 0.058 0.000 0.684 69 A CB 2.164 21.192 19.000 0.048 0.000 1.282 69 A HN 0.427 nan 8.150 nan 0.000 0.412 70 T N 0.009 114.580 114.554 0.028 0.000 2.863 70 T HA 0.819 5.169 4.350 0.000 0.000 0.285 70 T C 0.179 174.861 174.700 -0.031 0.000 1.009 70 T CA 0.079 62.187 62.100 0.013 0.000 0.989 70 T CB 1.865 70.748 68.868 0.025 0.000 1.004 70 T HN 1.658 nan 8.240 nan 0.000 0.455 71 G N 1.008 109.782 108.800 -0.042 0.000 2.682 71 G HA2 0.694 4.655 3.960 0.000 0.000 0.303 71 G HA3 0.694 4.655 3.960 0.000 0.000 0.303 71 G C -2.057 172.805 174.900 -0.062 0.000 1.341 71 G CA -0.609 44.437 45.100 -0.091 0.000 0.784 71 G HN 0.603 nan 8.290 nan 0.000 0.497 72 I N 0.595 121.116 120.570 -0.080 0.000 2.582 72 I HA 0.322 4.493 4.170 0.000 0.000 0.292 72 I C -0.032 176.065 176.117 -0.034 0.000 1.066 72 I CA -0.780 60.494 61.300 -0.043 0.000 1.053 72 I CB 1.807 39.785 38.000 -0.038 0.000 1.241 72 I HN 0.193 nan 8.210 nan 0.000 0.421 73 V N 5.867 125.777 119.914 -0.008 0.000 2.421 73 V HA 0.019 4.139 4.120 0.000 0.000 0.271 73 V C 1.581 177.693 176.094 0.031 0.000 1.031 73 V CA 0.138 62.444 62.300 0.009 0.000 1.032 73 V CB 0.511 32.340 31.823 0.011 0.000 1.009 73 V HN 0.836 nan 8.190 nan 0.000 0.477 74 E N 3.851 124.089 120.200 0.064 0.000 2.046 74 E HA -0.062 4.288 4.350 0.000 0.000 0.190 74 E C 0.749 177.387 176.600 0.063 0.000 0.982 74 E CA 1.334 57.798 56.400 0.106 0.000 0.800 74 E CB 0.516 30.354 29.700 0.231 0.000 0.756 74 E HN 0.835 nan 8.360 nan 0.000 0.449 75 S N -0.547 115.184 115.700 0.051 0.000 2.588 75 S HA 0.541 5.011 4.470 0.000 0.000 0.269 75 S C -0.377 174.235 174.600 0.020 0.000 1.157 75 S CA -0.907 57.310 58.200 0.028 0.000 0.824 75 S CB 1.098 64.310 63.200 0.020 0.000 1.126 75 S HN 0.278 nan 8.310 nan 0.000 0.464 76 I N -0.799 119.777 120.570 0.011 0.000 2.569 76 I HA 0.904 5.074 4.170 0.000 0.000 0.296 76 I C 0.364 176.482 176.117 0.001 0.000 1.028 76 I CA -0.949 60.354 61.300 0.005 0.000 1.082 76 I CB 1.480 39.482 38.000 0.004 0.000 1.264 76 I HN 0.861 nan 8.210 nan 0.000 0.429 77 G N 3.259 112.057 108.800 -0.003 0.000 2.616 77 G HA2 0.144 4.104 3.960 0.000 0.000 0.268 77 G HA3 0.144 4.104 3.960 0.000 0.000 0.268 77 G C -0.414 174.482 174.900 -0.007 0.000 1.213 77 G CA -0.498 44.598 45.100 -0.007 0.000 0.926 77 G HN 0.837 nan 8.290 nan 0.000 0.523 78 E N -0.259 119.936 120.200 -0.009 0.000 2.529 78 E HA 0.203 4.553 4.350 0.000 0.000 0.259 78 E C 1.357 177.951 176.600 -0.009 0.000 0.966 78 E CA 1.387 57.782 56.400 -0.008 0.000 0.937 78 E CB 0.368 30.063 29.700 -0.009 0.000 0.923 78 E HN 1.093 nan 8.360 nan 0.000 0.468 79 G N 3.019 111.815 108.800 -0.008 0.000 2.225 79 G HA2 -0.286 3.674 3.960 0.000 0.000 0.254 79 G HA3 -0.286 3.674 3.960 0.000 0.000 0.254 79 G C 0.385 175.280 174.900 -0.008 0.000 0.988 79 G CA 0.185 45.280 45.100 -0.008 0.000 0.625 79 G HN 0.533 nan 8.290 nan 0.000 0.527 80 V N 1.489 121.399 119.914 -0.007 0.000 2.872 80 V HA 0.470 4.590 4.120 0.000 0.000 0.307 80 V C 1.583 177.674 176.094 -0.005 0.000 1.072 80 V CA 1.738 64.034 62.300 -0.007 0.000 1.148 80 V CB 1.387 33.206 31.823 -0.005 0.000 0.954 80 V HN 1.060 nan 8.190 nan 0.000 0.490 81 T N -2.729 111.822 114.554 -0.004 0.000 3.191 81 T HA -0.020 4.330 4.350 0.000 0.000 0.285 81 T C 1.056 175.755 174.700 -0.001 0.000 0.887 81 T CA 0.444 62.542 62.100 -0.003 0.000 0.881 81 T CB 0.010 68.876 68.868 -0.003 0.000 1.217 81 T HN 0.718 nan 8.240 nan 0.000 0.591 82 T N 0.831 115.384 114.554 -0.002 0.000 3.044 82 T HA 0.496 4.846 4.350 0.000 0.000 0.250 82 T C 0.574 175.275 174.700 0.002 0.000 1.081 82 T CA 0.513 62.613 62.100 -0.000 0.000 1.040 82 T CB -0.127 68.740 68.868 -0.002 0.000 0.962 82 T HN 0.761 nan 8.240 nan 0.000 0.506 83 V N -1.181 118.734 119.914 0.002 0.000 3.114 83 V HA 0.847 4.967 4.120 0.000 0.000 0.308 83 V C -1.450 174.646 176.094 0.004 0.000 1.168 83 V CA -1.563 60.739 62.300 0.004 0.000 1.015 83 V CB 2.348 34.173 31.823 0.004 0.000 1.050 83 V HN 0.560 nan 8.190 nan 0.000 0.433 84 K N 0.624 121.028 120.400 0.006 0.000 2.480 84 K HA 0.771 5.091 4.320 0.000 0.000 0.258 84 K C -3.307 173.299 176.600 0.009 0.000 0.990 84 K CA -2.114 54.177 56.287 0.006 0.000 0.857 84 K CB 2.136 34.640 32.500 0.006 0.000 1.384 84 K HN 0.429 nan 8.250 nan 0.000 0.446 85 P HA 0.001 nan 4.420 nan 0.000 0.262 85 P C 0.490 177.798 177.300 0.013 0.000 1.182 85 P CA 1.569 64.678 63.100 0.015 0.000 0.761 85 P CB 0.611 32.321 31.700 0.016 0.000 0.795 86 G N 2.277 111.086 108.800 0.014 0.000 2.279 86 G HA2 -0.192 3.769 3.960 0.000 0.000 0.223 86 G HA3 -0.192 3.769 3.960 0.000 0.000 0.223 86 G C -0.027 174.877 174.900 0.008 0.000 1.015 86 G CA -0.355 44.752 45.100 0.011 0.000 0.621 86 G HN 0.502 nan 8.290 nan 0.000 0.506 87 D N 1.465 121.870 120.400 0.008 0.000 2.488 87 D HA 0.376 5.016 4.640 0.000 0.000 0.238 87 D C 0.651 176.954 176.300 0.004 0.000 1.138 87 D CA 0.438 54.443 54.000 0.007 0.000 0.873 87 D CB 0.978 41.782 40.800 0.008 0.000 1.183 87 D HN 0.536 nan 8.370 nan 0.000 0.458 88 K N 1.324 121.728 120.400 0.007 0.000 2.249 88 K HA 0.429 4.750 4.320 0.000 0.000 0.280 88 K C -0.664 175.942 176.600 0.010 0.000 1.033 88 K CA -0.594 55.697 56.287 0.006 0.000 0.946 88 K CB 0.624 33.132 32.500 0.013 0.000 1.005 88 K HN 0.298 nan 8.250 nan 0.000 0.469 89 V N 1.323 121.240 119.914 0.006 0.000 3.147 89 V HA 0.560 4.680 4.120 0.000 0.000 0.306 89 V C -0.878 175.224 176.094 0.014 0.000 1.209 89 V CA -1.054 61.252 62.300 0.011 0.000 1.023 89 V CB 1.683 33.508 31.823 0.003 0.000 1.059 89 V HN 0.697 nan 8.190 nan 0.000 0.435 90 I N 3.965 124.550 120.570 0.026 0.000 2.382 90 I HA 0.451 4.621 4.170 0.000 0.000 0.285 90 I C -2.431 173.700 176.117 0.023 0.000 1.007 90 I CA -2.025 59.297 61.300 0.037 0.000 1.142 90 I CB 2.634 40.674 38.000 0.067 0.000 1.289 90 I HN 0.543 nan 8.210 nan 0.000 0.453 91 P HA 0.148 nan 4.420 nan 0.000 0.271 91 P C -1.002 176.301 177.300 0.005 0.000 1.216 91 P CA -0.079 63.031 63.100 0.016 0.000 0.771 91 P CB 0.939 32.659 31.700 0.032 0.000 0.864 92 L N 5.009 126.200 121.223 -0.054 0.000 2.276 92 L HA 0.311 4.651 4.340 0.000 0.000 0.286 92 L C 1.731 178.478 176.870 -0.206 0.000 1.024 92 L CA -0.791 53.934 54.840 -0.191 0.000 0.826 92 L CB 0.416 42.331 42.059 -0.240 0.000 1.211 92 L HN 0.371 nan 8.230 nan 0.000 0.422 93 F N 2.232 122.042 119.950 -0.233 0.000 2.365 93 F HA 0.030 4.557 4.527 0.000 0.000 0.300 93 F C 0.513 176.153 175.800 -0.267 0.000 1.090 93 F CA 0.204 58.062 58.000 -0.236 0.000 1.408 93 F CB -0.060 38.784 39.000 -0.259 0.000 1.060 93 F HN 0.285 nan 8.300 nan 0.000 0.534 94 L N 3.246 123.869 121.223 -1.000 0.000 2.283 94 L HA 0.567 4.907 4.340 0.000 0.000 0.281 94 L C -2.499 174.117 176.870 -0.423 0.000 1.033 94 L CA -2.493 51.900 54.840 -0.744 0.000 0.848 94 L CB 0.389 41.825 42.059 -1.039 0.000 1.226 94 L HN -0.203 nan 8.230 nan 0.000 0.429 95 P HA 0.115 nan 4.420 nan 0.000 0.274 95 P C -1.415 175.805 177.300 -0.134 0.000 1.264 95 P CA -0.238 62.763 63.100 -0.164 0.000 0.795 95 P CB 0.318 31.948 31.700 -0.117 0.000 1.064 96 Q N 0.015 119.760 119.800 -0.091 0.000 3.966 96 Q HA 0.147 4.487 4.340 0.000 0.000 0.198 96 Q C 0.391 176.363 176.000 -0.046 0.000 0.872 96 Q CA -0.205 55.561 55.803 -0.062 0.000 0.767 96 Q CB -0.691 28.018 28.738 -0.049 0.000 1.516 96 Q HN 0.635 nan 8.270 nan 0.000 0.434 97 C N 0.795 120.067 119.300 -0.046 0.000 2.409 97 C HA 0.065 4.525 4.460 0.000 0.000 0.284 97 C C 1.297 176.270 174.990 -0.028 0.000 1.354 97 C CA 0.828 59.824 59.018 -0.037 0.000 1.787 97 C CB -0.846 26.871 27.740 -0.037 0.000 1.900 97 C HN 1.032 nan 8.230 nan 0.000 0.520 98 R N -0.334 120.151 120.500 -0.026 0.000 3.977 98 R HA -0.181 4.159 4.340 0.000 0.000 0.428 98 R C 0.949 177.239 176.300 -0.016 0.000 1.079 98 R CA 1.581 57.670 56.100 -0.018 0.000 1.269 98 R CB -1.645 28.646 30.300 -0.015 0.000 1.856 98 R HN 0.655 nan 8.270 nan 0.000 0.551 99 E N 0.164 120.352 120.200 -0.019 0.000 2.206 99 E HA 0.030 4.380 4.350 0.000 0.000 0.195 99 E C 1.409 177.998 176.600 -0.017 0.000 0.935 99 E CA 0.963 57.353 56.400 -0.017 0.000 0.875 99 E CB -0.106 29.583 29.700 -0.018 0.000 0.841 99 E HN 0.510 nan 8.360 nan 0.000 0.477 100 C N 1.973 121.261 119.300 -0.021 0.000 2.705 100 C HA 0.220 4.680 4.460 0.000 0.000 0.348 100 C C 1.816 176.795 174.990 -0.017 0.000 1.386 100 C CA -0.738 58.268 59.018 -0.020 0.000 2.361 100 C CB 0.236 27.961 27.740 -0.025 0.000 2.486 100 C HN 0.182 nan 8.230 nan 0.000 0.728 101 N N 1.284 119.974 118.700 -0.016 0.000 2.039 101 N HA -0.094 4.646 4.740 0.000 0.000 0.193 101 N C 2.091 177.593 175.510 -0.013 0.000 1.044 101 N CA 2.272 55.314 53.050 -0.013 0.000 0.847 101 N CB -1.147 37.332 38.487 -0.012 0.000 1.030 101 N HN 0.920 nan 8.380 nan 0.000 0.422 102 A N 0.631 123.442 122.820 -0.016 0.000 1.948 102 A HA -0.180 4.140 4.320 0.000 0.000 0.220 102 A C 2.666 180.241 177.584 -0.016 0.000 1.177 102 A CA 1.518 53.545 52.037 -0.016 0.000 0.636 102 A CB -1.106 17.882 19.000 -0.020 0.000 0.815 102 A HN 0.465 nan 8.150 nan 0.000 0.449 103 C N -1.349 117.940 119.300 -0.019 0.000 2.446 103 C HA -0.019 4.441 4.460 0.000 0.000 0.277 103 C C 2.767 177.749 174.990 -0.012 0.000 1.275 103 C CA 1.038 60.046 59.018 -0.018 0.000 1.727 103 C CB -1.235 26.492 27.740 -0.022 0.000 2.010 103 C HN 0.600 nan 8.230 nan 0.000 0.486 104 R N 0.569 121.062 120.500 -0.011 0.000 2.236 104 R HA 0.009 4.349 4.340 0.000 0.000 0.208 104 R C 0.581 176.877 176.300 -0.006 0.000 1.036 104 R CA 0.279 56.374 56.100 -0.008 0.000 1.001 104 R CB -0.211 30.084 30.300 -0.008 0.000 0.896 104 R HN 0.455 nan 8.270 nan 0.000 0.464 105 N N 1.400 120.096 118.700 -0.007 0.000 2.414 105 N HA 0.057 4.797 4.740 0.000 0.000 0.256 105 N C -1.834 173.674 175.510 -0.004 0.000 1.029 105 N CA -2.032 51.015 53.050 -0.005 0.000 0.948 105 N CB 1.497 39.980 38.487 -0.006 0.000 1.102 105 N HN -0.113 nan 8.380 nan 0.000 0.496 106 P HA -0.112 nan 4.420 nan 0.000 0.224 106 P C -0.106 177.193 177.300 -0.001 0.000 1.142 106 P CA 1.233 64.333 63.100 -0.001 0.000 0.778 106 P CB 0.539 32.239 31.700 0.000 0.000 0.764 107 D N -0.895 119.504 120.400 -0.002 0.000 2.389 107 D HA 0.104 4.744 4.640 0.000 0.000 0.206 107 D C 1.356 177.655 176.300 -0.002 0.000 1.055 107 D CA 0.272 54.271 54.000 -0.002 0.000 0.856 107 D CB 0.472 41.272 40.800 -0.000 0.000 0.957 107 D HN 0.154 nan 8.370 nan 0.000 0.509 108 G N 1.139 109.937 108.800 -0.004 0.000 2.477 108 G HA2 0.296 4.256 3.960 0.000 0.000 0.304 108 G HA3 0.296 4.256 3.960 0.000 0.000 0.304 108 G C 0.643 175.540 174.900 -0.004 0.000 1.175 108 G CA -0.343 44.754 45.100 -0.005 0.000 0.907 108 G HN 0.080 nan 8.290 nan 0.000 0.509 109 N N -0.536 118.161 118.700 -0.005 0.000 1.952 109 N HA -0.019 4.721 4.740 0.000 0.000 0.231 109 N C -0.047 175.451 175.510 -0.020 0.000 1.378 109 N CA -0.280 52.768 53.050 -0.003 0.000 0.828 109 N CB 0.038 38.536 38.487 0.019 0.000 1.097 109 N HN 0.330 nan 8.380 nan 0.000 0.476 110 L N 3.034 124.245 121.223 -0.020 0.000 2.401 110 L HA 0.314 4.655 4.340 0.000 0.000 0.283 110 L C 0.231 177.077 176.870 -0.040 0.000 1.151 110 L CA -0.561 54.260 54.840 -0.033 0.000 0.942 110 L CB -0.562 41.484 42.059 -0.022 0.000 1.283 110 L HN 0.336 nan 8.230 nan 0.000 0.442 111 C N 4.720 123.987 119.300 -0.056 0.000 2.703 111 C HA 0.090 4.551 4.460 0.000 0.000 0.411 111 C C 2.353 177.312 174.990 -0.052 0.000 1.290 111 C CA -0.360 58.625 59.018 -0.054 0.000 2.054 111 C CB -0.326 27.372 27.740 -0.069 0.000 2.732 111 C HN 0.919 nan 8.230 nan 0.000 0.650 112 I N 2.183 122.727 120.570 -0.044 0.000 2.423 112 I HA -0.153 4.017 4.170 0.000 0.000 0.254 112 I C 2.248 178.336 176.117 -0.049 0.000 1.151 112 I CA 1.540 62.815 61.300 -0.041 0.000 1.421 112 I CB -0.699 37.280 38.000 -0.035 0.000 1.079 112 I HN 0.702 nan 8.210 nan 0.000 0.431 113 R N 1.353 121.819 120.500 -0.057 0.000 2.316 113 R HA 0.132 4.472 4.340 0.000 0.000 0.202 113 R C 0.702 176.957 176.300 -0.074 0.000 1.029 113 R CA 0.076 56.137 56.100 -0.065 0.000 1.018 113 R CB -0.240 30.020 30.300 -0.068 0.000 0.888 113 R HN 0.326 nan 8.270 nan 0.000 0.471 114 S N 1.451 117.106 115.700 -0.075 0.000 2.552 114 S HA -0.058 4.412 4.470 0.000 0.000 0.289 114 S C -0.034 174.525 174.600 -0.068 0.000 1.304 114 S CA -0.092 58.062 58.200 -0.077 0.000 1.063 114 S CB 0.688 63.848 63.200 -0.067 0.000 0.848 114 S HN 0.102 nan 8.310 nan 0.000 0.499 115 D N 2.678 123.031 120.400 -0.078 0.000 2.428 115 D HA 0.382 5.022 4.640 0.000 0.000 0.221 115 D C 0.050 176.296 176.300 -0.091 0.000 1.123 115 D CA -0.514 53.432 54.000 -0.089 0.000 0.869 115 D CB -0.079 40.652 40.800 -0.115 0.000 1.032 115 D HN 0.502 nan 8.370 nan 0.000 0.506 119 G N 2.363 111.136 108.800 -0.045 0.000 2.198 119 G HA2 -0.320 3.640 3.960 0.000 0.000 0.257 119 G HA3 -0.320 3.640 3.960 0.000 0.000 0.257 119 G C 1.063 175.918 174.900 -0.075 0.000 1.042 119 G CA 0.408 45.481 45.100 -0.045 0.000 0.791 119 G HN 0.570 nan 8.290 nan 0.000 0.502 120 R N 0.423 120.883 120.500 -0.066 0.000 2.103 120 R HA -0.046 4.294 4.340 0.000 0.000 0.242 120 R C 2.294 178.558 176.300 -0.060 0.000 1.142 120 R CA 1.399 57.460 56.100 -0.065 0.000 0.960 120 R CB -0.628 29.640 30.300 -0.054 0.000 0.858 120 R HN 1.586 nan 8.270 nan 0.000 0.439 121 G N 1.090 109.879 108.800 -0.018 0.000 2.305 121 G HA2 -0.264 3.696 3.960 0.000 0.000 0.287 121 G HA3 -0.264 3.696 3.960 0.000 0.000 0.287 121 G C 0.146 175.144 174.900 0.164 0.000 1.036 121 G CA 0.658 45.815 45.100 0.095 0.000 0.887 121 G HN 0.411 nan 8.290 nan 0.000 0.505 122 V N -4.127 115.778 119.914 -0.014 0.000 3.182 122 V HA 0.851 4.971 4.120 0.000 0.000 0.308 122 V C 0.666 176.594 176.094 -0.277 0.000 1.240 122 V CA -1.693 60.515 62.300 -0.152 0.000 1.063 122 V CB 1.757 33.552 31.823 -0.047 0.000 1.076 122 V HN 0.204 nan 8.190 nan 0.000 0.446 123 L N 0.703 121.713 121.223 -0.354 0.000 2.567 123 L HA 0.575 4.916 4.340 0.000 0.000 0.238 123 L C 2.225 179.005 176.870 -0.150 0.000 1.168 123 L CA -0.071 54.607 54.840 -0.269 0.000 0.817 123 L CB 0.959 42.851 42.059 -0.279 0.000 1.409 123 L HN 0.973 nan 8.230 nan 0.000 0.502 124 A N 0.436 123.188 122.820 -0.114 0.000 1.978 124 A HA -0.216 4.105 4.320 0.000 0.000 0.220 124 A C 1.564 179.107 177.584 -0.068 0.000 1.170 124 A CA 1.936 53.925 52.037 -0.080 0.000 0.636 124 A CB -0.653 18.308 19.000 -0.066 0.000 0.810 124 A HN 0.905 nan 8.150 nan 0.000 0.448 125 D N -2.122 118.235 120.400 -0.071 0.000 2.349 125 D HA 0.236 4.876 4.640 0.000 0.000 0.224 125 D C 1.199 177.468 176.300 -0.051 0.000 1.029 125 D CA 1.099 55.066 54.000 -0.055 0.000 0.879 125 D CB -0.501 40.269 40.800 -0.050 0.000 0.906 125 D HN 0.811 nan 8.370 nan 0.000 0.528 126 G N 0.024 108.785 108.800 -0.064 0.000 2.199 126 G HA2 -0.267 3.693 3.960 0.000 0.000 0.254 126 G HA3 -0.267 3.693 3.960 0.000 0.000 0.254 126 G C 0.521 175.395 174.900 -0.042 0.000 0.982 126 G CA 0.677 45.749 45.100 -0.047 0.000 0.632 126 G HN 0.807 nan 8.290 nan 0.000 0.529 127 T N -0.899 113.617 114.554 -0.065 0.000 2.936 127 T HA 0.734 5.084 4.350 0.000 0.000 0.282 127 T C 0.494 175.133 174.700 -0.101 0.000 1.003 127 T CA 0.498 62.565 62.100 -0.055 0.000 1.005 127 T CB 1.868 70.712 68.868 -0.040 0.000 1.097 127 T HN 1.034 nan 8.240 nan 0.000 0.532 128 T N -0.576 113.950 114.554 -0.047 0.000 2.912 128 T HA 0.574 4.924 4.350 0.000 0.000 0.280 128 T C 0.539 175.259 174.700 0.033 0.000 0.989 128 T CA -1.162 60.952 62.100 0.024 0.000 0.995 128 T CB 1.191 70.075 68.868 0.027 0.000 1.077 128 T HN 0.552 nan 8.240 nan 0.000 0.531 129 R N -0.557 119.979 120.500 0.060 0.000 2.549 129 R HA 0.327 4.667 4.340 0.000 0.000 0.344 129 R C -0.846 175.291 176.300 -0.272 0.000 0.979 129 R CA -0.134 55.851 56.100 -0.191 0.000 1.140 129 R CB 0.196 30.322 30.300 -0.289 0.000 1.377 129 R HN 0.658 nan 8.270 nan 0.000 0.541 130 F N 0.091 120.036 119.950 -0.008 0.000 2.522 130 F HA 0.495 5.022 4.527 0.000 0.000 0.324 130 F C 0.450 176.230 175.800 -0.034 0.000 1.077 130 F CA -0.914 57.050 58.000 -0.061 0.000 0.944 130 F CB 2.364 41.279 39.000 -0.142 0.000 1.175 130 F HN -0.341 nan 8.300 nan 0.000 0.468 131 T N 0.949 115.622 114.554 0.199 0.000 2.916 131 T HA 0.446 4.796 4.350 0.000 0.000 0.305 131 T C -1.863 172.907 174.700 0.117 0.000 1.119 131 T CA -0.674 61.500 62.100 0.123 0.000 1.008 131 T CB 1.843 70.770 68.868 0.099 0.000 1.129 131 T HN 0.760 nan 8.240 nan 0.000 0.480 132 C N 3.418 122.803 119.300 0.141 0.000 2.705 132 C HA 0.549 5.009 4.460 0.000 0.000 0.369 132 C C -0.424 174.733 174.990 0.278 0.000 1.069 132 C CA -0.611 58.530 59.018 0.206 0.000 1.260 132 C CB -0.835 27.027 27.740 0.202 0.000 1.764 132 C HN 1.061 nan 8.230 nan 0.000 0.469 133 K N 4.192 124.713 120.400 0.202 0.000 3.125 133 K HA -0.172 4.148 4.320 0.000 0.000 0.268 133 K C 0.977 177.650 176.600 0.122 0.000 1.078 133 K CA 1.052 57.427 56.287 0.147 0.000 0.775 133 K CB -1.569 31.015 32.500 0.140 0.000 1.253 133 K HN 1.980 nan 8.250 nan 0.000 0.486 134 G N -0.327 108.537 108.800 0.107 0.000 2.166 134 G HA2 -0.346 3.614 3.960 0.000 0.000 0.260 134 G HA3 -0.346 3.614 3.960 0.000 0.000 0.260 134 G C -0.160 174.797 174.900 0.094 0.000 0.986 134 G CA 0.986 46.137 45.100 0.085 0.000 0.683 134 G HN 0.193 nan 8.290 nan 0.000 0.527 135 K N 0.542 121.020 120.400 0.129 0.000 2.324 135 K HA 0.516 4.836 4.320 0.000 0.000 0.253 135 K C -2.483 174.180 176.600 0.104 0.000 0.932 135 K CA -2.440 53.925 56.287 0.129 0.000 0.799 135 K CB 2.391 35.002 32.500 0.185 0.000 1.154 135 K HN 0.053 nan 8.250 nan 0.000 0.425 136 P HA 0.076 nan 4.420 nan 0.000 0.268 136 P C -0.421 176.842 177.300 -0.061 0.000 1.205 136 P CA -0.260 62.835 63.100 -0.009 0.000 0.771 136 P CB 0.659 32.320 31.700 -0.065 0.000 0.858 137 V N 4.259 124.149 119.914 -0.040 0.000 2.540 137 V HA 0.244 4.364 4.120 0.000 0.000 0.302 137 V C 0.527 176.628 176.094 0.011 0.000 1.035 137 V CA -0.723 61.546 62.300 -0.051 0.000 0.873 137 V CB 1.227 33.007 31.823 -0.072 0.000 0.992 137 V HN 0.594 nan 8.190 nan 0.000 0.428 138 H N 3.376 122.538 119.070 0.154 0.000 2.562 138 H HA 0.403 4.959 4.556 0.000 0.000 0.352 138 H C 0.121 175.647 175.328 0.329 0.000 1.125 138 H CA -0.130 56.059 56.048 0.234 0.000 1.379 138 H CB 0.892 30.708 29.762 0.091 0.000 1.464 138 H HN 0.679 nan 8.280 nan 0.000 0.563 139 H N 0.916 120.179 119.070 0.322 0.000 2.408 139 H HA 0.135 4.692 4.556 0.000 0.000 0.352 139 H C -0.542 174.972 175.328 0.310 0.000 1.607 139 H CA -0.045 56.202 56.048 0.330 0.000 1.445 139 H CB 1.034 30.905 29.762 0.182 0.000 1.664 139 H HN 0.417 nan 8.280 nan 0.000 0.605 140 F N 0.327 120.404 119.950 0.212 0.000 2.588 140 F HA 0.155 4.682 4.527 0.000 0.000 0.318 140 F C -0.439 175.391 175.800 0.050 0.000 1.155 140 F CA -0.756 57.282 58.000 0.064 0.000 0.967 140 F CB 0.710 39.715 39.000 0.007 0.000 1.236 140 F HN 0.442 nan 8.300 nan 0.000 0.455 141 L N 6.606 127.462 121.223 -0.611 0.000 3.833 141 L HA -0.390 3.950 4.340 0.000 0.000 0.447 141 L C 0.448 177.240 176.870 -0.131 0.000 1.213 141 L CA 0.734 55.276 54.840 -0.497 0.000 0.801 141 L CB -1.428 40.125 42.059 -0.844 0.000 1.676 141 L HN 0.942 nan 8.230 nan 0.000 0.883 142 N N -1.567 117.103 118.700 -0.049 0.000 2.753 142 N HA -0.225 4.515 4.740 0.000 0.000 0.251 142 N C 1.010 176.564 175.510 0.073 0.000 1.097 142 N CA 1.733 54.784 53.050 0.002 0.000 0.786 142 N CB -0.663 37.800 38.487 -0.039 0.000 1.137 142 N HN 0.892 nan 8.380 nan 0.000 0.566 143 T N -6.041 108.591 114.554 0.129 0.000 3.349 143 T HA 0.332 4.682 4.350 0.000 0.000 0.169 143 T C 0.039 174.871 174.700 0.220 0.000 0.938 143 T CA 0.755 62.950 62.100 0.158 0.000 1.017 143 T CB 0.747 69.709 68.868 0.156 0.000 1.476 143 T HN 0.225 nan 8.240 nan 0.000 0.327 144 S N 1.401 117.234 115.700 0.221 0.000 3.667 144 S HA -0.055 4.416 4.470 0.000 0.000 0.640 144 S C 0.563 175.224 174.600 0.102 0.000 0.574 144 S CA 0.519 58.835 58.200 0.193 0.000 1.432 144 S CB -1.448 61.937 63.200 0.309 0.000 0.904 144 S HN 1.276 nan 8.310 nan 0.000 0.972 145 T N -1.464 113.099 114.554 0.016 0.000 3.003 145 T HA 0.330 4.680 4.350 0.000 0.000 0.261 145 T C 0.423 175.247 174.700 0.206 0.000 1.003 145 T CA -0.176 61.947 62.100 0.039 0.000 0.917 145 T CB -0.057 68.836 68.868 0.040 0.000 1.084 145 T HN 0.566 nan 8.240 nan 0.000 0.522 146 F N 3.178 123.182 119.950 0.091 0.000 2.666 146 F HA 0.431 4.958 4.527 0.000 0.000 0.362 146 F C 0.915 176.717 175.800 0.003 0.000 1.190 146 F CA -0.554 57.542 58.000 0.160 0.000 1.328 146 F CB -0.081 39.048 39.000 0.215 0.000 1.682 146 F HN 0.196 nan 8.300 nan 0.000 0.623 147 T N -1.506 113.061 114.554 0.021 0.000 2.840 147 T HA 0.136 4.486 4.350 0.000 0.000 0.317 147 T C 0.591 175.084 174.700 -0.345 0.000 1.401 147 T CA -0.538 61.487 62.100 -0.126 0.000 1.028 147 T CB 1.633 70.393 68.868 -0.180 0.000 1.317 147 T HN 0.380 nan 8.240 nan 0.000 0.495 148 E N 0.751 120.806 120.200 -0.240 0.000 2.152 148 E HA 0.062 4.412 4.350 0.000 0.000 0.192 148 E C -0.509 175.686 176.600 -0.676 0.000 0.983 148 E CA 0.951 57.034 56.400 -0.529 0.000 0.818 148 E CB 0.222 29.894 29.700 -0.047 0.000 0.758 148 E HN 0.543 nan 8.360 nan 0.000 0.467 149 Y N -0.882 119.317 120.300 -0.168 0.000 2.477 149 Y HA 0.403 4.953 4.550 0.000 0.000 0.347 149 Y C -0.007 175.929 175.900 0.061 0.000 0.981 149 Y CA -0.697 57.362 58.100 -0.068 0.000 1.033 149 Y CB 2.588 41.039 38.460 -0.015 0.000 1.245 149 Y HN -0.294 nan 8.280 nan 0.000 0.455 150 T N 1.639 116.310 114.554 0.194 0.000 2.843 150 T HA 0.744 5.094 4.350 0.000 0.000 0.302 150 T C -1.979 172.791 174.700 0.116 0.000 1.232 150 T CA -0.543 61.709 62.100 0.253 0.000 1.009 150 T CB 1.186 70.192 68.868 0.230 0.000 1.254 150 T HN 0.341 nan 8.240 nan 0.000 0.504 151 V N 3.446 123.377 119.914 0.028 0.000 2.604 151 V HA 0.822 4.943 4.120 0.000 0.000 0.305 151 V C -0.071 176.054 176.094 0.051 0.000 1.043 151 V CA -0.665 61.645 62.300 0.016 0.000 0.888 151 V CB 1.388 33.191 31.823 -0.034 0.000 0.995 151 V HN 0.884 nan 8.190 nan 0.000 0.429 152 V N -0.106 119.826 119.914 0.030 0.000 3.040 152 V HA 0.683 4.804 4.120 0.000 0.000 0.312 152 V C -0.614 175.472 176.094 -0.014 0.000 1.115 152 V CA -0.871 61.441 62.300 0.019 0.000 0.998 152 V CB 2.205 34.040 31.823 0.021 0.000 1.042 152 V HN 0.726 nan 8.190 nan 0.000 0.433 153 D N 1.475 121.855 120.400 -0.033 0.000 2.362 153 D HA 0.114 4.754 4.640 0.000 0.000 0.242 153 D C 0.910 177.190 176.300 -0.033 0.000 1.132 153 D CA 0.320 54.295 54.000 -0.041 0.000 0.907 153 D CB 2.036 42.803 40.800 -0.055 0.000 1.195 153 D HN 0.955 nan 8.370 nan 0.000 0.429 154 E N 0.657 120.839 120.200 -0.029 0.000 2.209 154 E HA -0.196 4.154 4.350 0.000 0.000 0.196 154 E C 1.546 178.127 176.600 -0.031 0.000 0.993 154 E CA 1.114 57.499 56.400 -0.025 0.000 0.819 154 E CB 0.191 29.879 29.700 -0.021 0.000 0.745 154 E HN 0.420 nan 8.360 nan 0.000 0.477 155 S N -0.742 114.934 115.700 -0.039 0.000 2.474 155 S HA -0.012 4.459 4.470 0.000 0.000 0.235 155 S C 1.593 176.156 174.600 -0.062 0.000 0.997 155 S CA 0.718 58.889 58.200 -0.048 0.000 0.949 155 S CB 0.296 63.465 63.200 -0.052 0.000 0.766 155 S HN 0.003 nan 8.310 nan 0.000 0.517 156 S N 1.011 116.676 115.700 -0.059 0.000 2.537 156 S HA 0.492 4.962 4.470 0.000 0.000 0.246 156 S C -0.525 174.045 174.600 -0.051 0.000 1.036 156 S CA -0.518 57.639 58.200 -0.071 0.000 1.041 156 S CB 0.246 63.407 63.200 -0.066 0.000 0.799 156 S HN 0.339 nan 8.310 nan 0.000 0.456 157 V N 1.314 121.204 119.914 -0.039 0.000 2.686 157 V HA 0.781 4.901 4.120 0.000 0.000 0.306 157 V C -0.483 175.602 176.094 -0.014 0.000 1.065 157 V CA -1.065 61.222 62.300 -0.021 0.000 0.894 157 V CB 1.623 33.440 31.823 -0.011 0.000 1.004 157 V HN 0.264 nan 8.190 nan 0.000 0.424 158 A N 3.554 126.373 122.820 -0.002 0.000 2.285 158 A HA 0.643 4.963 4.320 0.000 0.000 0.310 158 A C -0.184 177.413 177.584 0.022 0.000 1.266 158 A CA -0.687 51.358 52.037 0.014 0.000 0.832 158 A CB 0.720 19.738 19.000 0.030 0.000 1.163 158 A HN 0.871 nan 8.150 nan 0.000 0.499 159 K N 4.050 124.462 120.400 0.020 0.000 2.378 159 K HA 0.374 4.694 4.320 0.000 0.000 0.288 159 K C -0.151 176.468 176.600 0.032 0.000 1.057 159 K CA -0.040 56.259 56.287 0.021 0.000 0.971 159 K CB -0.069 32.441 32.500 0.016 0.000 0.975 159 K HN 0.715 nan 8.250 nan 0.000 0.475 160 I N -0.443 120.148 120.570 0.036 0.000 2.982 160 I HA 0.380 4.550 4.170 0.000 0.000 0.312 160 I C 0.027 176.168 176.117 0.040 0.000 1.041 160 I CA -1.161 60.167 61.300 0.048 0.000 1.053 160 I CB 1.259 39.297 38.000 0.062 0.000 1.248 160 I HN 0.520 nan 8.210 nan 0.000 0.471 161 D N 2.028 122.455 120.400 0.045 0.000 2.472 161 D HA -0.073 4.567 4.640 0.000 0.000 0.237 161 D C 0.385 176.702 176.300 0.029 0.000 1.141 161 D CA 0.311 54.331 54.000 0.033 0.000 0.875 161 D CB 1.001 41.819 40.800 0.031 0.000 1.192 161 D HN 0.583 nan 8.370 nan 0.000 0.450 162 D N 2.725 123.136 120.400 0.019 0.000 2.219 162 D HA -0.118 4.522 4.640 0.000 0.000 0.205 162 D C 1.344 177.652 176.300 0.014 0.000 0.970 162 D CA 0.637 54.646 54.000 0.015 0.000 0.851 162 D CB 0.154 40.960 40.800 0.009 0.000 0.943 162 D HN 0.445 nan 8.370 nan 0.000 0.488 163 A N 0.748 123.574 122.820 0.010 0.000 2.238 163 A HA 0.330 4.650 4.320 0.000 0.000 0.208 163 A C 1.236 178.829 177.584 0.016 0.000 1.177 163 A CA 0.136 52.175 52.037 0.003 0.000 0.804 163 A CB -0.059 18.932 19.000 -0.015 0.000 0.823 163 A HN 0.144 nan 8.150 nan 0.000 0.482 164 A N 2.196 125.040 122.820 0.040 0.000 2.484 164 A HA 0.480 4.800 4.320 0.000 0.000 0.268 164 A C -2.307 175.326 177.584 0.081 0.000 1.114 164 A CA -1.198 50.889 52.037 0.083 0.000 0.780 164 A CB -0.318 18.742 19.000 0.100 0.000 1.061 164 A HN 0.282 nan 8.150 nan 0.000 0.505 165 P HA 0.124 nan 4.420 nan 0.000 0.269 165 P C -2.264 175.083 177.300 0.079 0.000 1.252 165 P CA -1.178 61.973 63.100 0.086 0.000 0.780 165 P CB 0.720 32.485 31.700 0.107 0.000 0.829 166 P HA -0.218 nan 4.420 nan 0.000 0.216 166 P C 1.498 178.824 177.300 0.043 0.000 1.157 166 P CA 1.696 64.822 63.100 0.043 0.000 0.880 166 P CB -0.165 31.557 31.700 0.036 0.000 0.791 167 E N 0.389 120.617 120.200 0.047 0.000 2.515 167 E HA -0.160 4.190 4.350 0.000 0.000 0.201 167 E C 1.063 177.677 176.600 0.024 0.000 1.071 167 E CA 1.205 57.631 56.400 0.044 0.000 0.880 167 E CB -0.433 29.293 29.700 0.044 0.000 0.828 167 E HN 0.335 nan 8.360 nan 0.000 0.540 168 K N 0.428 120.836 120.400 0.013 0.000 2.309 168 K HA 0.072 4.392 4.320 0.000 0.000 0.210 168 K C 2.191 178.684 176.600 -0.179 0.000 1.114 168 K CA 0.868 57.121 56.287 -0.057 0.000 0.912 168 K CB -0.149 32.376 32.500 0.043 0.000 1.198 168 K HN 0.079 nan 8.250 nan 0.000 0.471 169 V N 1.425 121.256 119.914 -0.138 0.000 3.330 169 V HA -0.179 3.941 4.120 0.000 0.000 0.273 169 V C 2.331 178.405 176.094 -0.034 0.000 1.179 169 V CA 1.335 63.548 62.300 -0.146 0.000 1.174 169 V CB -1.866 29.955 31.823 -0.003 0.000 0.794 169 V HN 0.477 nan 8.190 nan 0.000 0.527 170 C N -1.451 117.846 119.300 -0.006 0.000 2.432 170 C HA 0.091 4.551 4.460 0.000 0.000 0.282 170 C C 2.238 177.267 174.990 0.064 0.000 1.388 170 C CA 0.104 59.147 59.018 0.041 0.000 1.777 170 C CB -1.711 26.059 27.740 0.050 0.000 1.882 170 C HN 0.460 nan 8.230 nan 0.000 0.520 171 L N 1.000 122.244 121.223 0.034 0.000 2.362 171 L HA 0.112 4.452 4.340 0.000 0.000 0.219 171 L C 2.350 179.336 176.870 0.193 0.000 1.134 171 L CA 1.333 56.226 54.840 0.088 0.000 0.807 171 L CB -0.633 41.448 42.059 0.036 0.000 0.927 171 L HN 0.380 nan 8.230 nan 0.000 0.447 172 I N -1.239 119.436 120.570 0.175 0.000 3.428 172 I HA -0.059 4.111 4.170 0.000 0.000 0.286 172 I C 2.049 178.385 176.117 0.365 0.000 1.287 172 I CA 0.684 62.145 61.300 0.268 0.000 1.396 172 I CB -0.454 37.666 38.000 0.200 0.000 1.062 172 I HN 0.284 nan 8.210 nan 0.000 0.471 173 G N -0.780 108.209 108.800 0.313 0.000 2.880 173 G HA2 -0.015 3.945 3.960 0.000 0.000 0.209 173 G HA3 -0.015 3.945 3.960 0.000 0.000 0.209 173 G C 0.682 175.914 174.900 0.553 0.000 1.157 173 G CA 0.674 45.978 45.100 0.339 0.000 0.779 173 G HN 0.486 nan 8.290 nan 0.000 0.539 174 C N -2.821 116.836 119.300 0.596 0.000 3.624 174 C HA 0.430 4.890 4.460 0.000 0.000 0.122 174 C C 2.771 177.993 174.990 0.387 0.000 3.209 174 C CA 1.487 60.913 59.018 0.680 0.000 0.931 174 C CB -0.464 27.540 27.740 0.439 0.000 2.484 174 C HN 0.508 nan 8.230 nan 0.000 0.543 175 G N 1.072 110.014 108.800 0.237 0.000 2.805 175 G HA2 -0.397 3.563 3.960 0.000 0.000 0.227 175 G HA3 -0.397 3.563 3.960 0.000 0.000 0.227 175 G C 1.286 176.254 174.900 0.112 0.000 1.143 175 G CA 2.170 47.361 45.100 0.152 0.000 0.759 175 G HN 0.870 nan 8.290 nan 0.000 0.634 176 F N 1.431 121.393 119.950 0.020 0.000 2.118 176 F HA 0.073 4.600 4.527 0.000 0.000 0.293 176 F C 2.989 178.726 175.800 -0.106 0.000 1.102 176 F CA 1.763 59.728 58.000 -0.058 0.000 1.247 176 F CB -0.230 38.701 39.000 -0.114 0.000 1.017 176 F HN 0.157 nan 8.300 nan 0.000 0.475 177 S N 0.082 115.525 115.700 -0.428 0.000 2.370 177 S HA -0.207 4.263 4.470 0.000 0.000 0.226 177 S C 1.878 176.097 174.600 -0.635 0.000 1.033 177 S CA 1.810 59.613 58.200 -0.662 0.000 1.011 177 S CB -0.755 62.030 63.200 -0.692 0.000 0.852 177 S HN 0.501 nan 8.310 nan 0.000 0.457 178 T N 1.616 115.937 114.554 -0.389 0.000 2.569 178 T HA -0.080 4.270 4.350 0.000 0.000 0.263 178 T C 2.096 176.678 174.700 -0.197 0.000 1.074 178 T CA 1.521 63.508 62.100 -0.188 0.000 1.176 178 T CB -1.048 67.866 68.868 0.077 0.000 0.863 178 T HN 0.545 nan 8.240 nan 0.000 0.410 179 G N -0.535 108.160 108.800 -0.175 0.000 2.448 179 G HA2 -0.209 3.751 3.960 0.000 0.000 0.219 179 G HA3 -0.209 3.751 3.960 0.000 0.000 0.219 179 G C 1.401 176.123 174.900 -0.298 0.000 1.127 179 G CA 0.692 45.681 45.100 -0.185 0.000 0.766 179 G HN 0.528 nan 8.290 nan 0.000 0.552 180 Y N 1.684 121.624 120.300 -0.600 0.000 2.153 180 Y HA 0.063 4.613 4.550 0.001 0.000 0.289 180 Y C 2.774 178.394 175.900 -0.467 0.000 1.127 180 Y CA 1.635 59.338 58.100 -0.662 0.000 1.131 180 Y CB -0.604 37.100 38.460 -1.260 0.000 0.995 180 Y HN 0.095 nan 8.280 nan 0.000 0.505 181 G N -0.115 108.410 108.800 -0.459 0.000 2.432 181 G HA2 -0.248 3.712 3.960 0.000 0.000 0.219 181 G HA3 -0.248 3.712 3.960 0.000 0.000 0.219 181 G C 1.826 176.551 174.900 -0.292 0.000 1.135 181 G CA 0.902 45.769 45.100 -0.389 0.000 0.767 181 G HN 0.625 nan 8.290 nan 0.000 0.550 182 A N 0.886 123.567 122.820 -0.231 0.000 1.986 182 A HA 0.147 4.467 4.320 0.000 0.000 0.220 182 A C 2.688 180.258 177.584 -0.022 0.000 1.171 182 A CA 2.522 54.517 52.037 -0.071 0.000 0.640 182 A CB -0.514 18.473 19.000 -0.022 0.000 0.811 182 A HN 0.764 nan 8.150 nan 0.000 0.451 183 A N -1.422 121.225 122.820 -0.288 0.000 1.901 183 A HA 0.260 4.580 4.320 0.000 0.000 0.210 183 A C 2.166 179.576 177.584 -0.291 0.000 1.208 183 A CA 1.177 53.025 52.037 -0.315 0.000 0.644 183 A CB -0.623 18.045 19.000 -0.555 0.000 0.863 183 A HN 0.311 nan 8.150 nan 0.000 0.454 184 V N -0.189 119.462 119.914 -0.438 0.000 2.379 184 V HA -0.134 3.986 4.120 0.000 0.000 0.245 184 V C 2.484 178.441 176.094 -0.228 0.000 1.044 184 V CA 2.467 64.537 62.300 -0.384 0.000 1.036 184 V CB -0.344 31.115 31.823 -0.607 0.000 0.664 184 V HN 0.528 nan 8.190 nan 0.000 0.453 185 K N -1.106 119.170 120.400 -0.207 0.000 2.190 185 K HA 0.036 4.356 4.320 0.000 0.000 0.202 185 K C 2.168 178.730 176.600 -0.064 0.000 1.045 185 K CA 1.126 57.342 56.287 -0.118 0.000 0.976 185 K CB -0.086 32.344 32.500 -0.116 0.000 0.849 185 K HN 0.379 nan 8.250 nan 0.000 0.468 186 T N -0.785 113.740 114.554 -0.047 0.000 2.770 186 T HA -0.018 4.332 4.350 0.000 0.000 0.258 186 T C 1.704 176.428 174.700 0.039 0.000 1.039 186 T CA 1.275 63.379 62.100 0.006 0.000 1.143 186 T CB -0.343 68.542 68.868 0.028 0.000 0.866 186 T HN 0.376 nan 8.240 nan 0.000 0.428 187 G N 0.670 109.514 108.800 0.073 0.000 2.813 187 G HA2 0.012 3.973 3.960 0.000 0.000 0.209 187 G HA3 0.012 3.973 3.960 0.000 0.000 0.209 187 G C 0.403 175.308 174.900 0.009 0.000 1.150 187 G CA -0.131 45.020 45.100 0.086 0.000 0.785 187 G HN 0.504 nan 8.290 nan 0.000 0.535 188 K N -0.258 120.115 120.400 -0.045 0.000 3.078 188 K HA -0.158 4.162 4.320 0.000 0.000 0.261 188 K C 0.107 176.626 176.600 -0.135 0.000 0.947 188 K CA -0.013 56.235 56.287 -0.066 0.000 0.702 188 K CB -1.751 30.752 32.500 0.004 0.000 1.318 188 K HN 0.197 nan 8.250 nan 0.000 0.473 189 V N 2.118 121.813 119.914 -0.365 0.000 2.583 189 V HA -0.170 3.950 4.120 0.000 0.000 0.302 189 V C 1.142 177.117 176.094 -0.199 0.000 1.033 189 V CA 0.779 62.702 62.300 -0.629 0.000 1.194 189 V CB -0.073 31.415 31.823 -0.559 0.000 0.879 189 V HN 0.248 nan 8.190 nan 0.000 0.482 190 K N 5.611 126.008 120.400 -0.005 0.000 2.098 190 K HA 0.570 4.890 4.320 0.000 0.000 0.258 190 K C -2.933 173.703 176.600 0.060 0.000 0.973 190 K CA -2.240 54.080 56.287 0.056 0.000 0.898 190 K CB 1.036 33.603 32.500 0.112 0.000 1.057 190 K HN 0.247 nan 8.250 nan 0.000 0.447 191 P HA -0.067 nan 4.420 nan 0.000 0.265 191 P C 0.644 177.972 177.300 0.046 0.000 1.187 191 P CA 1.489 64.608 63.100 0.030 0.000 0.766 191 P CB 0.330 32.042 31.700 0.019 0.000 0.820 192 G N 1.429 110.256 108.800 0.045 0.000 2.234 192 G HA2 -0.265 3.695 3.960 0.000 0.000 0.260 192 G HA3 -0.265 3.695 3.960 0.000 0.000 0.260 192 G C 0.524 175.467 174.900 0.073 0.000 0.987 192 G CA 0.394 45.522 45.100 0.047 0.000 0.625 192 G HN 0.781 nan 8.290 nan 0.000 0.532 193 S N -0.598 115.173 115.700 0.118 0.000 2.626 193 S HA 0.601 5.072 4.470 0.000 0.000 0.257 193 S C 0.096 174.798 174.600 0.169 0.000 1.288 193 S CA 0.740 59.051 58.200 0.186 0.000 0.980 193 S CB 1.570 65.003 63.200 0.389 0.000 0.975 193 S HN 0.636 nan 8.310 nan 0.000 0.577 194 T N 1.038 115.714 114.554 0.203 0.000 2.833 194 T HA 0.505 4.855 4.350 0.000 0.000 0.297 194 T C -0.471 174.377 174.700 0.246 0.000 1.015 194 T CA -0.512 61.690 62.100 0.170 0.000 0.963 194 T CB -0.123 68.818 68.868 0.122 0.000 0.955 194 T HN 0.770 nan 8.240 nan 0.000 0.449 195 C N 2.889 122.334 119.300 0.242 0.000 2.358 195 C HA 0.888 5.348 4.460 0.000 0.000 0.354 195 C C 0.110 175.245 174.990 0.242 0.000 1.183 195 C CA -0.753 58.461 59.018 0.328 0.000 2.150 195 C CB 0.963 28.895 27.740 0.320 0.000 2.361 195 C HN 0.623 nan 8.230 nan 0.000 0.535 196 V N 1.929 122.035 119.914 0.320 0.000 2.623 196 V HA 0.467 4.587 4.120 0.000 0.000 0.304 196 V C -0.725 175.581 176.094 0.353 0.000 1.054 196 V CA -0.348 62.087 62.300 0.225 0.000 0.882 196 V CB 1.818 33.763 31.823 0.204 0.000 1.002 196 V HN 0.714 nan 8.190 nan 0.000 0.424 197 V N 4.963 124.984 119.914 0.179 0.000 2.357 197 V HA 0.477 4.597 4.120 0.000 0.000 0.284 197 V C -0.585 175.587 176.094 0.130 0.000 1.018 197 V CA -0.420 62.017 62.300 0.230 0.000 0.841 197 V CB 1.313 33.184 31.823 0.080 0.000 0.991 197 V HN 0.703 nan 8.190 nan 0.000 0.437 198 F N 3.612 123.644 119.950 0.137 0.000 2.377 198 F HA 0.659 5.186 4.527 0.000 0.000 0.360 198 F C 0.994 176.859 175.800 0.109 0.000 1.147 198 F CA 0.162 58.230 58.000 0.114 0.000 1.170 198 F CB 1.149 40.222 39.000 0.121 0.000 1.339 198 F HN 0.768 nan 8.300 nan 0.000 0.552 199 G N 3.997 112.908 108.800 0.185 0.000 3.393 199 G HA2 -0.083 3.877 3.960 0.000 0.000 0.676 199 G HA3 -0.083 3.877 3.960 0.000 0.000 0.676 199 G C -0.809 174.156 174.900 0.109 0.000 1.224 199 G CA -1.109 44.084 45.100 0.155 0.000 1.109 199 G HN 0.597 nan 8.290 nan 0.000 0.519 200 L N 2.698 123.983 121.223 0.103 0.000 3.108 200 L HA 0.454 4.795 4.340 0.000 0.000 0.251 200 L C 1.579 178.502 176.870 0.088 0.000 1.315 200 L CA 0.125 55.018 54.840 0.088 0.000 1.048 200 L CB 0.173 42.293 42.059 0.103 0.000 1.432 200 L HN 0.712 nan 8.230 nan 0.000 0.543 201 G N -0.395 108.453 108.800 0.080 0.000 2.666 201 G HA2 0.333 4.293 3.960 0.000 0.000 0.207 201 G HA3 0.333 4.293 3.960 0.000 0.000 0.207 201 G C 1.048 175.985 174.900 0.061 0.000 1.481 201 G CA 0.330 45.470 45.100 0.067 0.000 1.071 201 G HN 0.229 nan 8.290 nan 0.000 0.572 202 G N -1.030 107.801 108.800 0.053 0.000 2.459 202 G HA2 -0.140 3.820 3.960 0.000 0.000 0.217 202 G HA3 -0.140 3.820 3.960 0.000 0.000 0.217 202 G C 1.672 176.612 174.900 0.066 0.000 1.183 202 G CA 1.620 46.756 45.100 0.059 0.000 0.776 202 G HN 0.406 nan 8.290 nan 0.000 0.552 203 V N 1.505 121.453 119.914 0.057 0.000 2.379 203 V HA 0.000 4.120 4.120 0.000 0.000 0.245 203 V C 3.152 179.260 176.094 0.024 0.000 1.044 203 V CA 1.800 64.125 62.300 0.043 0.000 1.036 203 V CB -1.062 30.792 31.823 0.051 0.000 0.664 203 V HN 0.441 nan 8.190 nan 0.000 0.453 204 G N 0.043 108.868 108.800 0.042 0.000 2.442 204 G HA2 -0.220 3.740 3.960 0.000 0.000 0.219 204 G HA3 -0.220 3.740 3.960 0.000 0.000 0.219 204 G C 1.596 176.502 174.900 0.010 0.000 1.141 204 G CA 0.963 46.083 45.100 0.034 0.000 0.763 204 G HN 0.469 nan 8.290 nan 0.000 0.554 205 L N 0.759 122.004 121.223 0.036 0.000 2.093 205 L HA -0.052 4.288 4.340 0.000 0.000 0.208 205 L C 3.142 180.042 176.870 0.050 0.000 1.085 205 L CA 1.083 55.949 54.840 0.044 0.000 0.755 205 L CB -0.259 41.841 42.059 0.067 0.000 0.904 205 L HN 0.168 nan 8.230 nan 0.000 0.435 206 S N -0.613 115.121 115.700 0.057 0.000 2.402 206 S HA -0.129 4.341 4.470 0.000 0.000 0.229 206 S C 2.059 176.633 174.600 -0.044 0.000 1.021 206 S CA 0.919 59.161 58.200 0.070 0.000 0.974 206 S CB -0.182 63.034 63.200 0.026 0.000 0.800 206 S HN 0.145 nan 8.310 nan 0.000 0.484 207 V N 2.567 122.400 119.914 -0.134 0.000 2.255 207 V HA -0.196 3.924 4.120 0.000 0.000 0.247 207 V C 2.103 178.027 176.094 -0.283 0.000 1.051 207 V CA 1.668 63.781 62.300 -0.312 0.000 1.018 207 V CB -0.675 30.914 31.823 -0.390 0.000 0.641 207 V HN 0.475 nan 8.190 nan 0.000 0.445 208 I N -0.717 119.759 120.570 -0.157 0.000 2.194 208 I HA -0.373 3.797 4.170 0.000 0.000 0.246 208 I C 2.493 178.587 176.117 -0.038 0.000 1.093 208 I CA 1.998 63.240 61.300 -0.097 0.000 1.355 208 I CB -0.409 37.568 38.000 -0.038 0.000 1.046 208 I HN 0.310 nan 8.210 nan 0.000 0.413 209 M N 0.354 119.978 119.600 0.041 0.000 2.159 209 M HA -0.111 4.369 4.480 0.000 0.000 0.263 209 M C 2.364 178.755 176.300 0.152 0.000 1.063 209 M CA 1.955 57.343 55.300 0.147 0.000 1.110 209 M CB -0.758 32.004 32.600 0.271 0.000 1.374 209 M HN 0.363 nan 8.290 nan 0.000 0.411 210 G N -0.409 108.393 108.800 0.002 0.000 2.404 210 G HA2 -0.194 3.766 3.960 0.000 0.000 0.215 210 G HA3 -0.194 3.766 3.960 0.000 0.000 0.215 210 G C 1.507 176.244 174.900 -0.273 0.000 1.174 210 G CA 1.010 45.902 45.100 -0.347 0.000 0.780 210 G HN 0.466 nan 8.290 nan 0.000 0.537 211 C N 0.381 119.534 119.300 -0.246 0.000 2.413 211 C HA 0.007 4.467 4.460 0.000 0.000 0.276 211 C C 2.770 177.709 174.990 -0.085 0.000 1.236 211 C CA 1.278 60.187 59.018 -0.182 0.000 1.735 211 C CB -0.605 27.041 27.740 -0.157 0.000 2.031 211 C HN 0.569 nan 8.230 nan 0.000 0.474 212 K N 1.486 121.863 120.400 -0.039 0.000 2.044 212 K HA -0.163 4.158 4.320 0.000 0.000 0.210 212 K C 2.214 178.826 176.600 0.020 0.000 1.049 212 K CA 2.158 58.449 56.287 0.007 0.000 0.927 212 K CB -0.639 31.883 32.500 0.036 0.000 0.713 212 K HN 0.359 nan 8.250 nan 0.000 0.443 213 S N -0.815 114.906 115.700 0.036 0.000 2.402 213 S HA -0.047 4.423 4.470 0.000 0.000 0.229 213 S C 1.897 176.499 174.600 0.003 0.000 1.021 213 S CA 1.126 59.365 58.200 0.065 0.000 0.974 213 S CB -0.464 62.837 63.200 0.170 0.000 0.800 213 S HN 0.491 nan 8.310 nan 0.000 0.484 214 A N -0.032 122.750 122.820 -0.062 0.000 1.929 214 A HA 0.389 4.709 4.320 0.000 0.000 0.216 214 A C 1.797 179.360 177.584 -0.035 0.000 1.176 214 A CA 1.434 53.424 52.037 -0.078 0.000 0.628 214 A CB -0.878 18.035 19.000 -0.145 0.000 0.816 214 A HN 1.355 nan 8.150 nan 0.000 0.444 215 G N -2.870 105.919 108.800 -0.019 0.000 2.173 215 G HA2 0.287 4.247 3.960 0.000 0.000 0.142 215 G HA3 0.287 4.247 3.960 0.000 0.000 0.142 215 G C 0.333 175.241 174.900 0.015 0.000 1.019 215 G CA 0.096 45.198 45.100 0.003 0.000 0.699 215 G HN 1.419 nan 8.290 nan 0.000 0.495 216 A N 0.351 123.177 122.820 0.011 0.000 2.555 216 A HA 0.603 4.924 4.320 0.000 0.000 0.233 216 A C 1.508 179.116 177.584 0.039 0.000 1.060 216 A CA 1.413 53.475 52.037 0.041 0.000 0.759 216 A CB 0.402 19.428 19.000 0.043 0.000 0.995 216 A HN 0.917 nan 8.150 nan 0.000 0.506 217 S N 0.076 115.806 115.700 0.050 0.000 2.503 217 S HA 0.145 4.615 4.470 0.000 0.000 0.217 217 S C 0.872 175.494 174.600 0.037 0.000 0.999 217 S CA 0.543 58.766 58.200 0.039 0.000 0.914 217 S CB -0.033 63.189 63.200 0.038 0.000 0.782 217 S HN 0.721 nan 8.310 nan 0.000 0.520 218 R N 0.943 121.472 120.500 0.047 0.000 2.512 218 R HA 0.473 4.814 4.340 0.000 0.000 0.291 218 R C -2.068 174.260 176.300 0.048 0.000 1.097 218 R CA -0.263 55.861 56.100 0.040 0.000 0.940 218 R CB 0.677 31.003 30.300 0.042 0.000 1.198 218 R HN 0.108 nan 8.270 nan 0.000 0.429 219 I N 6.545 127.130 120.570 0.025 0.000 2.382 219 I HA 0.362 4.533 4.170 0.000 0.000 0.285 219 I C -0.304 175.806 176.117 -0.012 0.000 1.007 219 I CA -0.691 60.622 61.300 0.021 0.000 1.142 219 I CB 1.781 39.782 38.000 0.003 0.000 1.289 219 I HN 0.492 nan 8.210 nan 0.000 0.453 220 I N 5.449 126.011 120.570 -0.014 0.000 2.321 220 I HA 0.425 4.595 4.170 0.000 0.000 0.291 220 I C 0.781 176.827 176.117 -0.119 0.000 0.998 220 I CA -0.274 60.982 61.300 -0.074 0.000 1.227 220 I CB 1.536 39.496 38.000 -0.066 0.000 1.368 220 I HN 0.595 nan 8.210 nan 0.000 0.466 221 G N 7.090 115.776 108.800 -0.189 0.000 2.389 221 G HA2 0.774 4.734 3.960 0.000 0.000 0.317 221 G HA3 0.774 4.734 3.960 0.000 0.000 0.317 221 G C -0.703 174.002 174.900 -0.325 0.000 1.137 221 G CA -0.433 44.536 45.100 -0.218 0.000 0.870 221 G HN 0.499 nan 8.290 nan 0.000 0.496 222 I N 1.006 121.414 120.570 -0.269 0.000 2.619 222 I HA 0.456 4.626 4.170 0.000 0.000 0.292 222 I C -1.412 174.679 176.117 -0.043 0.000 1.100 222 I CA -0.702 60.444 61.300 -0.256 0.000 1.043 222 I CB 2.699 40.400 38.000 -0.499 0.000 1.239 222 I HN 0.343 nan 8.210 nan 0.000 0.420 223 D N 4.455 124.930 120.400 0.125 0.000 2.745 223 D HA 0.249 4.890 4.640 0.000 0.000 0.221 223 D C 0.032 176.494 176.300 0.269 0.000 1.237 223 D CA -0.476 53.665 54.000 0.235 0.000 0.781 223 D CB 2.348 43.331 40.800 0.306 0.000 1.575 223 D HN 0.377 nan 8.370 nan 0.000 0.482 224 L N 1.396 122.726 121.223 0.178 0.000 2.217 224 L HA -0.008 4.332 4.340 0.000 0.000 0.211 224 L C 1.126 178.034 176.870 0.063 0.000 1.107 224 L CA 0.662 55.577 54.840 0.123 0.000 0.783 224 L CB -0.093 42.031 42.059 0.109 0.000 0.919 224 L HN 0.215 nan 8.230 nan 0.000 0.442 225 N N 1.071 119.812 118.700 0.068 0.000 2.602 225 N HA 0.022 4.762 4.740 0.000 0.000 0.238 225 N C 0.656 176.069 175.510 -0.161 0.000 1.084 225 N CA 0.180 53.220 53.050 -0.016 0.000 0.952 225 N CB 0.726 39.230 38.487 0.029 0.000 1.244 225 N HN 0.093 nan 8.380 nan 0.000 0.512 226 K N 1.094 121.239 120.400 -0.424 0.000 2.519 226 K HA -0.083 4.237 4.320 0.000 0.000 0.196 226 K C 0.049 176.220 176.600 -0.715 0.000 1.041 226 K CA 0.683 56.298 56.287 -1.121 0.000 0.954 226 K CB 0.396 32.374 32.500 -0.869 0.000 0.774 226 K HN 0.453 nan 8.250 nan 0.000 0.480 227 D N 0.701 120.926 120.400 -0.291 0.000 2.347 227 D HA -0.057 4.583 4.640 0.000 0.000 0.215 227 D C 1.283 177.570 176.300 -0.023 0.000 0.976 227 D CA 0.745 54.668 54.000 -0.128 0.000 0.884 227 D CB 0.268 41.031 40.800 -0.062 0.000 0.915 227 D HN 0.038 nan 8.370 nan 0.000 0.526 228 K N 0.006 120.428 120.400 0.036 0.000 2.426 228 K HA 0.048 4.368 4.320 0.000 0.000 0.193 228 K C 1.421 178.222 176.600 0.335 0.000 1.028 228 K CA -0.033 56.359 56.287 0.175 0.000 1.047 228 K CB 0.030 32.646 32.500 0.193 0.000 0.821 228 K HN 0.131 nan 8.250 nan 0.000 0.513 229 F N 1.928 121.888 119.950 0.017 0.000 2.113 229 F HA -0.098 4.429 4.527 0.000 0.000 0.297 229 F C 2.488 178.296 175.800 0.014 0.000 1.103 229 F CA 0.623 58.630 58.000 0.012 0.000 1.248 229 F CB -1.074 37.932 39.000 0.009 0.000 0.999 229 F HN 0.201 nan 8.300 nan 0.000 0.475 230 E N 0.596 120.927 120.200 0.218 0.000 2.086 230 E HA -0.328 4.022 4.350 0.000 0.000 0.200 230 E C 2.269 178.925 176.600 0.093 0.000 1.012 230 E CA 2.102 58.575 56.400 0.121 0.000 0.812 230 E CB -0.139 29.607 29.700 0.077 0.000 0.743 230 E HN 0.341 nan 8.360 nan 0.000 0.453 231 K N -0.341 120.115 120.400 0.093 0.000 2.103 231 K HA -0.046 4.274 4.320 0.000 0.000 0.204 231 K C 1.985 178.625 176.600 0.067 0.000 1.052 231 K CA 0.946 57.276 56.287 0.072 0.000 0.945 231 K CB -0.137 32.404 32.500 0.068 0.000 0.722 231 K HN 0.184 nan 8.250 nan 0.000 0.443 232 A N 1.011 123.877 122.820 0.076 0.000 1.883 232 A HA -0.223 4.098 4.320 0.000 0.000 0.217 232 A C 2.096 179.694 177.584 0.023 0.000 1.186 232 A CA 1.879 53.940 52.037 0.040 0.000 0.624 232 A CB -0.581 18.426 19.000 0.012 0.000 0.822 232 A HN 0.366 nan 8.150 nan 0.000 0.444 233 M N -0.086 119.531 119.600 0.029 0.000 2.080 233 M HA -0.125 4.355 4.480 0.000 0.000 0.260 233 M C 2.311 178.628 176.300 0.027 0.000 1.068 233 M CA 1.736 57.049 55.300 0.021 0.000 1.109 233 M CB -0.776 31.847 32.600 0.037 0.000 1.342 233 M HN 0.445 nan 8.290 nan 0.000 0.405 234 A N -1.349 121.493 122.820 0.037 0.000 1.877 234 A HA -0.116 4.204 4.320 0.000 0.000 0.216 234 A C 2.230 179.836 177.584 0.037 0.000 1.186 234 A CA 1.948 54.006 52.037 0.035 0.000 0.620 234 A CB -1.170 17.852 19.000 0.038 0.000 0.822 234 A HN 0.331 nan 8.150 nan 0.000 0.443 235 V N -1.407 118.532 119.914 0.042 0.000 2.626 235 V HA 0.080 4.200 4.120 0.000 0.000 0.252 235 V C 1.974 178.095 176.094 0.045 0.000 1.067 235 V CA 1.961 64.291 62.300 0.050 0.000 1.081 235 V CB -0.092 31.765 31.823 0.056 0.000 0.686 235 V HN 0.914 nan 8.190 nan 0.000 0.468 236 G N -2.000 106.817 108.800 0.029 0.000 3.743 236 G HA2 0.147 4.108 3.960 0.000 0.000 0.220 236 G HA3 0.147 4.108 3.960 0.000 0.000 0.220 236 G C 0.373 175.277 174.900 0.006 0.000 0.914 236 G CA 0.090 45.203 45.100 0.022 0.000 0.851 236 G HN 0.688 nan 8.290 nan 0.000 0.573 237 A N 0.805 123.622 122.820 -0.005 0.000 2.507 237 A HA 0.514 4.834 4.320 0.000 0.000 0.235 237 A C 1.645 179.216 177.584 -0.021 0.000 1.070 237 A CA 1.775 53.796 52.037 -0.027 0.000 0.768 237 A CB 0.269 19.236 19.000 -0.055 0.000 1.011 237 A HN 1.193 nan 8.150 nan 0.000 0.502 238 T N -1.977 112.560 114.554 -0.028 0.000 2.969 238 T HA 0.330 4.680 4.350 0.000 0.000 0.250 238 T C 0.216 174.896 174.700 -0.033 0.000 1.021 238 T CA 0.648 62.737 62.100 -0.018 0.000 1.003 238 T CB -0.201 68.663 68.868 -0.006 0.000 1.040 238 T HN 0.942 nan 8.240 nan 0.000 0.492 239 E N -0.598 119.562 120.200 -0.067 0.000 2.388 239 E HA 0.535 4.885 4.350 0.000 0.000 0.281 239 E C -1.874 174.607 176.600 -0.198 0.000 1.046 239 E CA -1.110 55.231 56.400 -0.099 0.000 0.825 239 E CB 0.958 30.617 29.700 -0.067 0.000 1.243 239 E HN 0.158 nan 8.360 nan 0.000 0.438 240 C N 1.357 120.461 119.300 -0.326 0.000 2.889 240 C HA 0.888 5.348 4.460 0.000 0.000 0.307 240 C C -0.359 174.265 174.990 -0.609 0.000 1.251 240 C CA -0.420 58.199 59.018 -0.665 0.000 1.593 240 C CB 0.880 27.814 27.740 -1.344 0.000 2.104 240 C HN 0.802 nan 8.230 nan 0.000 0.476 241 I N -0.926 119.310 120.570 -0.556 0.000 3.263 241 I HA 0.814 4.984 4.170 0.000 0.000 0.314 241 I C -0.828 175.318 176.117 0.049 0.000 1.269 241 I CA -0.234 60.983 61.300 -0.139 0.000 0.942 241 I CB 1.856 39.810 38.000 -0.076 0.000 1.305 241 I HN 0.539 nan 8.210 nan 0.000 0.474 242 S N 0.964 116.778 115.700 0.189 0.000 2.536 242 S HA 0.642 5.112 4.470 0.000 0.000 0.298 242 S C -2.214 172.442 174.600 0.094 0.000 1.083 242 S CA -1.549 56.767 58.200 0.193 0.000 0.995 242 S CB 1.818 65.154 63.200 0.226 0.000 1.058 242 S HN 0.571 nan 8.310 nan 0.000 0.488 243 P HA -0.022 nan 4.420 nan 0.000 0.218 243 P C 0.733 178.073 177.300 0.067 0.000 1.148 243 P CA 1.052 64.198 63.100 0.077 0.000 0.822 243 P CB 0.165 31.926 31.700 0.101 0.000 0.784 244 K N -0.647 119.794 120.400 0.068 0.000 2.283 244 K HA -0.089 4.231 4.320 0.000 0.000 0.202 244 K C 1.420 178.049 176.600 0.048 0.000 1.048 244 K CA 0.975 57.294 56.287 0.053 0.000 0.948 244 K CB -1.010 31.518 32.500 0.048 0.000 0.742 244 K HN 0.088 nan 8.250 nan 0.000 0.458 245 D N -0.283 120.151 120.400 0.058 0.000 2.271 245 D HA -0.098 4.543 4.640 0.000 0.000 0.207 245 D C 0.380 176.703 176.300 0.038 0.000 0.983 245 D CA 0.926 54.957 54.000 0.052 0.000 0.878 245 D CB 0.075 40.913 40.800 0.063 0.000 0.920 245 D HN 0.053 nan 8.370 nan 0.000 0.479 246 S N -2.283 113.439 115.700 0.036 0.000 2.579 246 S HA 0.323 4.794 4.470 0.000 0.000 0.272 246 S C 0.917 175.535 174.600 0.029 0.000 1.141 246 S CA -0.291 57.927 58.200 0.029 0.000 0.843 246 S CB 1.600 64.816 63.200 0.027 0.000 1.122 246 S HN 0.065 nan 8.310 nan 0.000 0.468 247 T N 0.561 115.130 114.554 0.024 0.000 3.014 247 T HA 0.238 4.588 4.350 0.000 0.000 0.263 247 T C 0.470 175.184 174.700 0.023 0.000 1.078 247 T CA 0.457 62.571 62.100 0.023 0.000 1.135 247 T CB -0.371 68.507 68.868 0.018 0.000 0.895 247 T HN 0.531 nan 8.240 nan 0.000 0.480 248 K N 2.604 123.018 120.400 0.022 0.000 2.382 248 K HA 0.256 4.577 4.320 0.000 0.000 0.275 248 K C -2.666 173.951 176.600 0.028 0.000 1.009 248 K CA -1.652 54.648 56.287 0.020 0.000 0.970 248 K CB -0.017 32.493 32.500 0.017 0.000 0.934 248 K HN 0.126 nan 8.250 nan 0.000 0.479 249 P HA -0.105 nan 4.420 nan 0.000 0.262 249 P C 0.682 178.011 177.300 0.049 0.000 1.182 249 P CA 0.046 63.168 63.100 0.037 0.000 0.761 249 P CB 0.337 32.052 31.700 0.024 0.000 0.795 250 I N 3.938 124.553 120.570 0.076 0.000 2.229 250 I HA -0.356 3.814 4.170 0.000 0.000 0.250 250 I C 1.854 178.029 176.117 0.096 0.000 1.096 250 I CA 2.256 63.615 61.300 0.099 0.000 1.358 250 I CB -0.674 37.432 38.000 0.177 0.000 1.047 250 I HN 0.378 nan 8.210 nan 0.000 0.422 251 S N -0.490 115.262 115.700 0.087 0.000 2.368 251 S HA -0.232 4.238 4.470 0.000 0.000 0.225 251 S C 1.924 176.540 174.600 0.026 0.000 1.030 251 S CA 1.415 59.649 58.200 0.056 0.000 0.999 251 S CB -0.839 62.369 63.200 0.013 0.000 0.844 251 S HN 0.632 nan 8.310 nan 0.000 0.459 252 E N 0.901 121.112 120.200 0.018 0.000 2.077 252 E HA -0.082 4.269 4.350 0.000 0.000 0.193 252 E C 2.198 178.806 176.600 0.014 0.000 0.989 252 E CA 1.292 57.697 56.400 0.009 0.000 0.800 252 E CB -0.409 29.295 29.700 0.008 0.000 0.746 252 E HN 0.412 nan 8.360 nan 0.000 0.452 253 V N 1.601 121.528 119.914 0.022 0.000 2.287 253 V HA -0.278 3.842 4.120 0.000 0.000 0.248 253 V C 2.368 178.471 176.094 0.015 0.000 1.053 253 V CA 1.574 63.885 62.300 0.018 0.000 1.027 253 V CB -0.517 31.317 31.823 0.018 0.000 0.646 253 V HN 0.276 nan 8.190 nan 0.000 0.447 254 L N -0.202 121.035 121.223 0.023 0.000 2.083 254 L HA -0.157 4.183 4.340 0.000 0.000 0.209 254 L C 2.717 179.601 176.870 0.025 0.000 1.083 254 L CA 1.724 56.579 54.840 0.025 0.000 0.752 254 L CB -0.590 41.500 42.059 0.051 0.000 0.899 254 L HN 0.371 nan 8.230 nan 0.000 0.433 255 S N -0.191 115.519 115.700 0.018 0.000 2.355 255 S HA -0.190 4.280 4.470 0.000 0.000 0.222 255 S C 1.833 176.444 174.600 0.018 0.000 1.031 255 S CA 1.404 59.611 58.200 0.013 0.000 0.993 255 S CB -0.030 63.167 63.200 -0.006 0.000 0.859 255 S HN 0.430 nan 8.310 nan 0.000 0.453 256 E N 0.373 120.582 120.200 0.014 0.000 2.106 256 E HA -0.094 4.256 4.350 0.000 0.000 0.192 256 E C 2.154 178.764 176.600 0.017 0.000 0.984 256 E CA 1.305 57.714 56.400 0.015 0.000 0.806 256 E CB -0.161 29.547 29.700 0.012 0.000 0.750 256 E HN 0.549 nan 8.360 nan 0.000 0.458 257 M N 0.145 119.754 119.600 0.015 0.000 2.132 257 M HA -0.113 4.367 4.480 0.000 0.000 0.263 257 M C 2.279 178.591 176.300 0.020 0.000 1.065 257 M CA 1.767 57.075 55.300 0.013 0.000 1.122 257 M CB -0.210 32.393 32.600 0.006 0.000 1.365 257 M HN 0.166 nan 8.290 nan 0.000 0.411 258 T N -3.451 111.119 114.554 0.028 0.000 3.060 258 T HA 0.350 4.701 4.350 0.000 0.000 0.249 258 T C 1.202 175.928 174.700 0.043 0.000 1.079 258 T CA 0.322 62.445 62.100 0.038 0.000 1.013 258 T CB 0.084 68.981 68.868 0.049 0.000 0.975 258 T HN 0.578 nan 8.240 nan 0.000 0.518 259 G N 2.465 111.288 108.800 0.038 0.000 2.298 259 G HA2 -0.294 3.666 3.960 0.000 0.000 0.287 259 G HA3 -0.294 3.666 3.960 0.000 0.000 0.287 259 G C 0.120 175.056 174.900 0.060 0.000 1.075 259 G CA 0.127 45.252 45.100 0.041 0.000 0.960 259 G HN 0.933 nan 8.290 nan 0.000 0.502 260 N N -1.177 117.559 118.700 0.060 0.000 2.696 260 N HA -0.201 4.539 4.740 0.000 0.000 0.256 260 N C 0.245 175.849 175.510 0.156 0.000 1.031 260 N CA 1.521 54.624 53.050 0.090 0.000 0.730 260 N CB -1.036 37.505 38.487 0.090 0.000 0.894 260 N HN 0.857 nan 8.380 nan 0.000 0.544 261 N N -0.472 118.297 118.700 0.115 0.000 2.475 261 N HA 0.167 4.907 4.740 0.000 0.000 0.272 261 N C -1.378 174.201 175.510 0.115 0.000 1.482 261 N CA -0.162 52.968 53.050 0.134 0.000 0.863 261 N CB 0.724 39.280 38.487 0.115 0.000 1.400 261 N HN 0.085 nan 8.380 nan 0.000 0.489 262 V N 1.257 121.219 119.914 0.080 0.000 2.381 262 V HA 0.230 4.350 4.120 0.000 0.000 0.257 262 V C 1.785 177.900 176.094 0.035 0.000 1.057 262 V CA 0.439 62.782 62.300 0.070 0.000 1.013 262 V CB 0.288 32.144 31.823 0.056 0.000 1.069 262 V HN 0.438 nan 8.190 nan 0.000 0.484 263 G N 4.413 113.243 108.800 0.051 0.000 2.433 263 G HA2 -0.134 3.826 3.960 0.000 0.000 0.216 263 G HA3 -0.134 3.826 3.960 0.000 0.000 0.216 263 G C 0.211 174.853 174.900 -0.429 0.000 1.186 263 G CA 0.745 45.755 45.100 -0.150 0.000 0.779 263 G HN 0.569 nan 8.290 nan 0.000 0.543 264 Y N -0.295 120.041 120.300 0.061 0.000 2.499 264 Y HA 0.568 5.119 4.550 0.001 0.000 0.347 264 Y C 0.019 175.896 175.900 -0.039 0.000 0.987 264 Y CA -0.927 57.146 58.100 -0.044 0.000 1.044 264 Y CB 2.284 40.738 38.460 -0.010 0.000 1.245 264 Y HN 0.102 nan 8.280 nan 0.000 0.461 265 T N -0.863 113.643 114.554 -0.079 0.000 2.912 265 T HA 0.787 5.137 4.350 0.000 0.000 0.299 265 T C -1.308 173.237 174.700 -0.259 0.000 1.052 265 T CA -0.846 61.279 62.100 0.041 0.000 0.996 265 T CB 1.058 69.977 68.868 0.086 0.000 1.070 265 T HN 0.328 nan 8.240 nan 0.000 0.465 266 F N 0.895 120.984 119.950 0.231 0.000 2.529 266 F HA 0.522 5.050 4.527 0.001 0.000 0.320 266 F C 0.353 176.268 175.800 0.192 0.000 1.118 266 F CA -0.957 57.143 58.000 0.167 0.000 0.915 266 F CB 2.113 41.187 39.000 0.123 0.000 1.161 266 F HN 0.534 nan 8.300 nan 0.000 0.445 267 E N 3.287 123.630 120.200 0.238 0.000 2.055 267 E HA 0.344 4.695 4.350 0.000 0.000 0.274 267 E C -0.947 175.768 176.600 0.191 0.000 0.949 267 E CA -0.213 56.289 56.400 0.170 0.000 0.775 267 E CB 1.496 31.221 29.700 0.042 0.000 1.097 267 E HN 0.515 nan 8.360 nan 0.000 0.404 268 V N 6.506 126.551 119.914 0.218 0.000 2.737 268 V HA 0.273 4.393 4.120 0.000 0.000 0.320 268 V C 0.832 177.001 176.094 0.126 0.000 1.174 268 V CA -0.081 62.314 62.300 0.157 0.000 1.355 268 V CB -0.585 31.325 31.823 0.144 0.000 1.558 268 V HN 0.603 nan 8.190 nan 0.000 0.618 269 I N 0.476 121.105 120.570 0.098 0.000 3.664 269 I HA 0.597 4.767 4.170 0.000 0.000 0.251 269 I C 1.559 177.637 176.117 -0.066 0.000 1.134 269 I CA 0.605 61.919 61.300 0.024 0.000 1.520 269 I CB 0.578 38.605 38.000 0.044 0.000 1.638 269 I HN 0.450 nan 8.210 nan 0.000 0.431 270 G N 1.737 110.484 108.800 -0.089 0.000 2.189 270 G HA2 -0.090 3.871 3.960 0.000 0.000 0.113 270 G HA3 -0.090 3.871 3.960 0.000 0.000 0.113 270 G C -0.414 174.395 174.900 -0.152 0.000 1.038 270 G CA -0.690 44.352 45.100 -0.097 0.000 0.704 270 G HN 0.318 nan 8.290 nan 0.000 0.490 271 H N -0.308 118.794 119.070 0.053 0.000 2.524 271 H HA 0.506 5.062 4.556 0.000 0.000 0.353 271 H C 1.541 176.887 175.328 0.030 0.000 1.136 271 H CA -0.602 55.470 56.048 0.040 0.000 1.193 271 H CB 1.796 31.595 29.762 0.062 0.000 1.558 271 H HN 0.039 nan 8.280 nan 0.000 0.515 272 L N 0.909 122.223 121.223 0.152 0.000 2.056 272 L HA -0.148 4.192 4.340 0.000 0.000 0.207 272 L C 1.800 178.728 176.870 0.098 0.000 1.078 272 L CA 1.222 56.118 54.840 0.094 0.000 0.749 272 L CB -0.147 41.954 42.059 0.069 0.000 0.901 272 L HN 0.526 nan 8.230 nan 0.000 0.433 273 E N 0.087 120.343 120.200 0.095 0.000 2.118 273 E HA -0.196 4.154 4.350 0.000 0.000 0.195 273 E C 2.138 178.776 176.600 0.064 0.000 0.992 273 E CA 2.000 58.440 56.400 0.067 0.000 0.804 273 E CB -0.491 29.230 29.700 0.035 0.000 0.741 273 E HN 0.554 nan 8.360 nan 0.000 0.458 274 T N -1.729 112.887 114.554 0.102 0.000 3.043 274 T HA 0.069 4.419 4.350 0.000 0.000 0.263 274 T C 1.848 176.490 174.700 -0.097 0.000 1.094 274 T CA 0.447 62.571 62.100 0.041 0.000 1.127 274 T CB -0.062 68.913 68.868 0.179 0.000 0.905 274 T HN 0.005 nan 8.240 nan 0.000 0.490 275 M N 0.546 120.154 119.600 0.014 0.000 2.132 275 M HA 0.139 4.619 4.480 0.000 0.000 0.263 275 M C 2.112 178.449 176.300 0.061 0.000 1.065 275 M CA 1.569 56.911 55.300 0.070 0.000 1.122 275 M CB -0.424 32.256 32.600 0.133 0.000 1.365 275 M HN 0.224 nan 8.290 nan 0.000 0.411 276 I N -0.220 120.366 120.570 0.027 0.000 2.233 276 I HA -0.283 3.887 4.170 0.000 0.000 0.243 276 I C 1.885 177.908 176.117 -0.156 0.000 1.093 276 I CA 1.002 62.265 61.300 -0.062 0.000 1.380 276 I CB -0.588 37.422 38.000 0.016 0.000 1.067 276 I HN 0.228 nan 8.210 nan 0.000 0.413 277 D N 1.241 121.559 120.400 -0.137 0.000 2.133 277 D HA -0.193 4.447 4.640 0.000 0.000 0.195 277 D C 2.235 178.309 176.300 -0.377 0.000 0.997 277 D CA 1.751 55.655 54.000 -0.160 0.000 0.840 277 D CB -0.093 40.679 40.800 -0.047 0.000 0.947 277 D HN 0.375 nan 8.370 nan 0.000 0.452 278 A N 0.453 122.865 122.820 -0.679 0.000 1.930 278 A HA -0.114 4.206 4.320 0.000 0.000 0.217 278 A C 2.133 179.484 177.584 -0.387 0.000 1.175 278 A CA 0.747 52.302 52.037 -0.802 0.000 0.627 278 A CB -0.530 18.036 19.000 -0.723 0.000 0.815 278 A HN 0.207 nan 8.150 nan 0.000 0.443 279 L N -0.030 120.952 121.223 -0.402 0.000 1.961 279 L HA -0.044 4.296 4.340 0.000 0.000 0.210 279 L C 2.694 179.339 176.870 -0.374 0.000 1.072 279 L CA 2.341 56.844 54.840 -0.562 0.000 0.749 279 L CB -0.937 40.540 42.059 -0.970 0.000 0.889 279 L HN 0.321 nan 8.230 nan 0.000 0.432 280 A N -1.721 120.931 122.820 -0.280 0.000 2.131 280 A HA -0.183 4.137 4.320 0.000 0.000 0.220 280 A C 2.312 179.818 177.584 -0.130 0.000 1.158 280 A CA 1.897 53.827 52.037 -0.179 0.000 0.665 280 A CB -0.778 18.154 19.000 -0.114 0.000 0.795 280 A HN 0.574 nan 8.150 nan 0.000 0.460 281 S N -0.974 114.666 115.700 -0.100 0.000 2.436 281 S HA -0.031 4.439 4.470 0.000 0.000 0.228 281 S C 1.150 175.733 174.600 -0.028 0.000 1.014 281 S CA 0.537 58.738 58.200 0.002 0.000 0.950 281 S CB -0.781 62.529 63.200 0.182 0.000 0.784 281 S HN 0.861 nan 8.310 nan 0.000 0.504 282 C N 1.836 121.076 119.300 -0.099 0.000 2.500 282 C HA 0.451 4.911 4.460 0.000 0.000 0.367 282 C C 0.722 175.609 174.990 -0.172 0.000 1.283 282 C CA -1.441 57.510 59.018 -0.111 0.000 2.456 282 C CB -0.568 27.084 27.740 -0.147 0.000 2.457 282 C HN 0.515 nan 8.230 nan 0.000 0.632 283 H N 3.002 121.892 119.070 -0.301 0.000 3.125 283 H HA -0.027 4.529 4.556 -0.000 0.000 0.310 283 H C 1.446 176.537 175.328 -0.396 0.000 0.980 283 H CA 1.209 56.986 56.048 -0.452 0.000 1.422 283 H CB 0.657 29.846 29.762 -0.955 0.000 1.432 283 H HN 0.959 nan 8.280 nan 0.000 0.577 284 M N 2.959 122.114 119.600 -0.741 0.000 2.331 284 M HA -0.220 4.260 4.480 0.000 0.000 0.260 284 M C 1.047 177.177 176.300 -0.284 0.000 1.072 284 M CA 2.143 57.172 55.300 -0.452 0.000 1.065 284 M CB -0.155 32.201 32.600 -0.406 0.000 1.392 284 M HN 0.553 nan 8.290 nan 0.000 0.427 285 N N -0.057 118.521 118.700 -0.203 0.000 2.557 285 N HA -0.025 4.715 4.740 0.000 0.000 0.217 285 N C 0.828 176.400 175.510 0.103 0.000 1.062 285 N CA 0.426 53.489 53.050 0.021 0.000 0.863 285 N CB 0.435 39.008 38.487 0.143 0.000 1.390 285 N HN 0.642 nan 8.380 nan 0.000 0.445 286 Y N -0.366 120.058 120.300 0.206 0.000 2.660 286 Y HA 0.613 5.163 4.550 -0.000 0.000 0.254 286 Y C 0.423 176.273 175.900 -0.083 0.000 1.176 286 Y CA -1.116 56.977 58.100 -0.011 0.000 1.195 286 Y CB -0.373 38.020 38.460 -0.112 0.000 1.190 286 Y HN -0.158 nan 8.280 nan 0.000 0.535 287 G N 0.692 109.426 108.800 -0.111 0.000 2.420 287 G HA2 0.483 4.443 3.960 0.000 0.000 0.284 287 G HA3 0.483 4.443 3.960 0.000 0.000 0.284 287 G C -0.740 174.062 174.900 -0.165 0.000 1.177 287 G CA -0.455 44.546 45.100 -0.166 0.000 0.841 287 G HN 0.197 nan 8.290 nan 0.000 0.527 288 T N 0.264 114.682 114.554 -0.227 0.000 2.797 288 T HA 0.530 4.880 4.350 0.000 0.000 0.279 288 T C -0.160 174.465 174.700 -0.126 0.000 0.991 288 T CA -0.361 61.664 62.100 -0.126 0.000 0.979 288 T CB 1.608 70.448 68.868 -0.048 0.000 0.943 288 T HN 0.462 nan 8.240 nan 0.000 0.444 289 S N 2.553 118.207 115.700 -0.078 0.000 2.640 289 S HA 0.561 5.032 4.470 0.000 0.000 0.320 289 S C -0.539 174.095 174.600 0.057 0.000 1.097 289 S CA -0.612 57.542 58.200 -0.077 0.000 1.092 289 S CB 0.318 63.435 63.200 -0.138 0.000 0.988 289 S HN 0.488 nan 8.310 nan 0.000 0.470 290 V N 5.570 125.399 119.914 -0.141 0.000 2.394 290 V HA 0.463 4.583 4.120 0.000 0.000 0.282 290 V C -0.081 176.044 176.094 0.052 0.000 1.031 290 V CA -0.706 61.568 62.300 -0.044 0.000 0.881 290 V CB 1.640 33.414 31.823 -0.082 0.000 0.982 290 V HN 0.672 nan 8.190 nan 0.000 0.451 291 V N 5.951 125.892 119.914 0.043 0.000 2.364 291 V HA 0.228 4.348 4.120 0.000 0.000 0.272 291 V C 0.645 176.770 176.094 0.051 0.000 1.036 291 V CA 0.039 62.358 62.300 0.031 0.000 0.880 291 V CB 1.389 33.155 31.823 -0.095 0.000 0.991 291 V HN 0.747 nan 8.190 nan 0.000 0.460 292 V N 3.807 123.781 119.914 0.100 0.000 3.048 292 V HA 0.261 4.382 4.120 0.000 0.000 0.241 292 V C 1.525 177.669 176.094 0.082 0.000 1.129 292 V CA 0.820 63.181 62.300 0.101 0.000 1.128 292 V CB -0.061 31.841 31.823 0.133 0.000 0.849 292 V HN 0.859 nan 8.190 nan 0.000 0.475 293 G N 0.704 109.552 108.800 0.080 0.000 2.491 293 G HA2 0.347 4.307 3.960 0.000 0.000 0.238 293 G HA3 0.347 4.307 3.960 0.000 0.000 0.238 293 G C -0.407 174.525 174.900 0.053 0.000 1.277 293 G CA -0.010 45.135 45.100 0.074 0.000 0.851 293 G HN 0.099 nan 8.290 nan 0.000 0.573 294 V N 5.024 124.989 119.914 0.085 0.000 2.432 294 V HA 0.209 4.329 4.120 0.000 0.000 0.271 294 V C -1.423 174.657 176.094 -0.024 0.000 1.046 294 V CA -1.193 61.136 62.300 0.048 0.000 0.945 294 V CB 1.258 33.147 31.823 0.110 0.000 0.992 294 V HN 0.671 nan 8.190 nan 0.000 0.471 295 P HA 0.226 nan 4.420 nan 0.000 0.276 295 P C -2.515 174.735 177.300 -0.084 0.000 1.230 295 P CA -1.424 61.640 63.100 -0.059 0.000 0.776 295 P CB 0.223 31.887 31.700 -0.060 0.000 0.888 296 P HA -0.035 nan 4.420 nan 0.000 0.266 296 P C 0.192 177.461 177.300 -0.051 0.000 1.195 296 P CA 0.261 63.300 63.100 -0.103 0.000 0.768 296 P CB 0.193 31.854 31.700 -0.065 0.000 0.838 297 S N 1.283 116.960 115.700 -0.037 0.000 2.563 297 S HA 0.304 4.774 4.470 0.000 0.000 0.284 297 S C 0.962 175.558 174.600 -0.006 0.000 1.331 297 S CA -0.039 58.153 58.200 -0.013 0.000 1.047 297 S CB -0.275 62.928 63.200 0.006 0.000 0.859 297 S HN 0.830 nan 8.310 nan 0.000 0.514 298 A N 0.319 123.137 122.820 -0.004 0.000 2.822 298 A HA -0.144 4.176 4.320 0.000 0.000 0.287 298 A C 0.113 177.698 177.584 0.002 0.000 1.479 298 A CA 0.978 53.016 52.037 0.001 0.000 0.779 298 A CB -1.989 17.016 19.000 0.007 0.000 1.022 298 A HN 0.664 nan 8.150 nan 0.000 0.532 299 K N 0.050 120.449 120.400 -0.001 0.000 2.450 299 K HA 0.559 4.879 4.320 0.000 0.000 0.257 299 K C -0.119 176.484 176.600 0.006 0.000 0.953 299 K CA -0.586 55.704 56.287 0.006 0.000 0.844 299 K CB 1.159 33.663 32.500 0.007 0.000 1.103 299 K HN 0.433 nan 8.250 nan 0.000 0.429 300 M N 2.664 122.274 119.600 0.016 0.000 2.250 300 M HA 0.266 4.747 4.480 0.000 0.000 0.344 300 M C -0.007 176.317 176.300 0.040 0.000 1.150 300 M CA -1.100 54.214 55.300 0.023 0.000 1.147 300 M CB 0.195 32.813 32.600 0.030 0.000 1.498 300 M HN 0.361 nan 8.290 nan 0.000 0.461 301 L N 2.656 123.910 121.223 0.051 0.000 2.282 301 L HA 0.501 4.841 4.340 0.000 0.000 0.288 301 L C -0.570 176.401 176.870 0.169 0.000 1.033 301 L CA 0.305 55.199 54.840 0.089 0.000 0.807 301 L CB 1.299 43.389 42.059 0.051 0.000 1.209 301 L HN 0.690 nan 8.230 nan 0.000 0.423 302 T N 6.574 121.235 114.554 0.178 0.000 2.770 302 T HA 0.572 4.923 4.350 0.000 0.000 0.283 302 T C -0.884 173.987 174.700 0.285 0.000 0.988 302 T CA -0.034 62.185 62.100 0.199 0.000 0.957 302 T CB 0.412 69.343 68.868 0.105 0.000 0.930 302 T HN 0.603 nan 8.240 nan 0.000 0.443 303 Y N 0.493 120.833 120.300 0.068 0.000 2.818 303 Y HA 0.687 5.237 4.550 0.001 0.000 0.322 303 Y C -0.964 174.947 175.900 0.018 0.000 1.323 303 Y CA -1.489 56.639 58.100 0.046 0.000 1.090 303 Y CB 1.137 39.641 38.460 0.072 0.000 1.328 303 Y HN 0.286 nan 8.280 nan 0.000 0.482 304 D N 1.861 122.174 120.400 -0.146 0.000 2.347 304 D HA 0.290 4.931 4.640 0.000 0.000 0.235 304 D C -2.012 174.004 176.300 -0.474 0.000 1.149 304 D CA -2.232 51.613 54.000 -0.258 0.000 0.850 304 D CB 1.783 42.525 40.800 -0.096 0.000 1.061 304 D HN 0.371 nan 8.370 nan 0.000 0.487 305 P HA -0.104 nan 4.420 nan 0.000 0.221 305 P C 1.322 178.564 177.300 -0.097 0.000 1.145 305 P CA 0.629 63.481 63.100 -0.413 0.000 0.795 305 P CB 0.210 31.748 31.700 -0.270 0.000 0.775 306 M N -1.352 118.194 119.600 -0.089 0.000 2.358 306 M HA -0.072 4.408 4.480 0.000 0.000 0.264 306 M C 1.636 177.957 176.300 0.034 0.000 1.064 306 M CA 1.490 56.792 55.300 0.002 0.000 1.093 306 M CB -1.119 31.455 32.600 -0.044 0.000 1.401 306 M HN -0.123 nan 8.290 nan 0.000 0.440 307 L N -1.571 119.651 121.223 -0.002 0.000 2.046 307 L HA -0.207 4.134 4.340 0.000 0.000 0.208 307 L C 2.238 179.095 176.870 -0.020 0.000 1.077 307 L CA 0.809 55.629 54.840 -0.032 0.000 0.747 307 L CB -0.857 41.176 42.059 -0.044 0.000 0.896 307 L HN 0.299 nan 8.230 nan 0.000 0.432 308 L N -0.754 120.519 121.223 0.084 0.000 2.049 308 L HA -0.162 4.178 4.340 0.000 0.000 0.203 308 L C 2.404 179.321 176.870 0.077 0.000 1.074 308 L CA 1.405 56.301 54.840 0.094 0.000 0.749 308 L CB -0.595 41.615 42.059 0.252 0.000 0.907 308 L HN 0.070 nan 8.230 nan 0.000 0.439 309 F N 0.772 120.722 119.950 -0.001 0.000 2.111 309 F HA -0.368 4.159 4.527 -0.001 0.000 0.300 309 F C 2.416 178.205 175.800 -0.018 0.000 1.088 309 F CA 2.468 60.462 58.000 -0.009 0.000 1.243 309 F CB -0.820 38.165 39.000 -0.024 0.000 0.996 309 F HN 0.316 nan 8.300 nan 0.000 0.483 310 T N -2.150 112.436 114.554 0.054 0.000 2.996 310 T HA 0.112 4.462 4.350 0.000 0.000 0.271 310 T C 1.671 176.286 174.700 -0.142 0.000 1.126 310 T CA 0.995 63.071 62.100 -0.040 0.000 1.103 310 T CB -0.696 68.174 68.868 0.003 0.000 0.870 310 T HN 0.741 nan 8.240 nan 0.000 0.528 311 G N 0.691 109.396 108.800 -0.158 0.000 2.318 311 G HA2 -0.136 3.824 3.960 0.000 0.000 0.172 311 G HA3 -0.136 3.824 3.960 0.000 0.000 0.172 311 G C 0.122 174.977 174.900 -0.075 0.000 1.002 311 G CA -0.715 44.313 45.100 -0.120 0.000 0.697 311 G HN 0.525 nan 8.290 nan 0.000 0.483 312 R N 1.205 121.650 120.500 -0.091 0.000 2.570 312 R HA 0.440 4.780 4.340 0.000 0.000 0.277 312 R C -0.225 176.043 176.300 -0.052 0.000 1.039 312 R CA 0.666 56.704 56.100 -0.102 0.000 1.065 312 R CB 0.417 30.612 30.300 -0.175 0.000 0.964 312 R HN 0.128 nan 8.270 nan 0.000 0.428 313 T N 3.049 117.584 114.554 -0.032 0.000 2.767 313 T HA 0.183 4.533 4.350 0.000 0.000 0.288 313 T C -1.063 173.697 174.700 0.101 0.000 0.963 313 T CA -0.284 61.838 62.100 0.037 0.000 1.019 313 T CB 0.588 69.474 68.868 0.030 0.000 0.923 313 T HN 0.380 nan 8.240 nan 0.000 0.468 314 W N 5.471 126.735 121.300 -0.061 0.000 2.600 314 W HA 0.550 5.210 4.660 0.000 0.000 0.325 314 W C -0.769 175.711 176.519 -0.066 0.000 1.034 314 W CA -1.718 55.577 57.345 -0.085 0.000 1.226 314 W CB 0.871 30.268 29.460 -0.105 0.000 1.379 314 W HN 0.599 nan 8.180 nan 0.000 0.466 315 K N 3.722 124.194 120.400 0.120 0.000 2.523 315 K HA 0.788 5.108 4.320 0.000 0.000 0.257 315 K C 0.125 176.674 176.600 -0.086 0.000 0.932 315 K CA -1.007 55.268 56.287 -0.021 0.000 0.812 315 K CB 1.756 34.271 32.500 0.025 0.000 1.326 315 K HN 0.477 nan 8.250 nan 0.000 0.433 316 G N 0.270 108.998 108.800 -0.120 0.000 2.588 316 G HA2 0.428 4.388 3.960 0.000 0.000 0.278 316 G HA3 0.428 4.388 3.960 0.000 0.000 0.278 316 G C -1.015 173.869 174.900 -0.027 0.000 1.307 316 G CA -0.557 44.482 45.100 -0.103 0.000 1.016 316 G HN 0.708 nan 8.290 nan 0.000 0.503 317 C N -0.388 118.913 119.300 0.000 0.000 2.924 317 C HA 0.514 4.974 4.460 0.000 0.000 0.400 317 C C -0.954 174.076 174.990 0.067 0.000 1.032 317 C CA -0.630 58.410 59.018 0.037 0.000 1.236 317 C CB 0.173 27.950 27.740 0.061 0.000 1.660 317 C HN 0.558 nan 8.230 nan 0.000 0.510 318 V N 6.957 126.921 119.914 0.085 0.000 2.384 318 V HA 0.509 4.629 4.120 0.000 0.000 0.287 318 V C 0.492 176.731 176.094 0.243 0.000 1.020 318 V CA -0.187 62.208 62.300 0.158 0.000 0.850 318 V CB 1.303 33.197 31.823 0.118 0.000 0.987 318 V HN 1.037 nan 8.190 nan 0.000 0.436 319 F N 4.595 124.625 119.950 0.134 0.000 3.090 319 F HA -0.282 4.245 4.527 0.000 0.000 0.282 319 F C 1.479 177.286 175.800 0.011 0.000 0.923 319 F CA 0.862 58.923 58.000 0.101 0.000 0.977 319 F CB -0.546 38.411 39.000 -0.072 0.000 0.954 319 F HN 0.997 nan 8.300 nan 0.000 0.695 320 G N 0.393 109.165 108.800 -0.046 0.000 2.233 320 G HA2 0.008 3.968 3.960 0.000 0.000 0.270 320 G HA3 0.008 3.968 3.960 0.000 0.000 0.270 320 G C 1.564 176.391 174.900 -0.121 0.000 1.011 320 G CA 0.999 46.010 45.100 -0.149 0.000 0.762 320 G HN 2.262 nan 8.290 nan 0.000 0.511 321 G N -1.757 107.022 108.800 -0.034 0.000 2.166 321 G HA2 -0.263 3.697 3.960 0.000 0.000 0.260 321 G HA3 -0.263 3.697 3.960 0.000 0.000 0.260 321 G C 0.490 175.375 174.900 -0.025 0.000 0.986 321 G CA 0.714 45.804 45.100 -0.018 0.000 0.683 321 G HN 1.334 nan 8.290 nan 0.000 0.527 322 L N -0.446 120.750 121.223 -0.045 0.000 2.418 322 L HA 0.396 4.736 4.340 0.000 0.000 0.265 322 L C 0.880 177.800 176.870 0.084 0.000 1.143 322 L CA -0.405 54.421 54.840 -0.023 0.000 0.809 322 L CB 0.778 42.745 42.059 -0.153 0.000 1.124 322 L HN -0.004 nan 8.230 nan 0.000 0.456 323 K N 1.408 121.842 120.400 0.057 0.000 2.263 323 K HA 0.184 4.504 4.320 0.000 0.000 0.282 323 K C 0.735 177.384 176.600 0.081 0.000 1.089 323 K CA -0.272 56.046 56.287 0.051 0.000 0.907 323 K CB 1.385 33.899 32.500 0.023 0.000 1.148 323 K HN 0.588 nan 8.250 nan 0.000 0.470 324 S N 2.660 118.409 115.700 0.081 0.000 2.434 324 S HA -0.248 4.222 4.470 0.000 0.000 0.240 324 S C 1.586 176.215 174.600 0.049 0.000 1.052 324 S CA 1.547 59.784 58.200 0.062 0.000 1.198 324 S CB -0.116 63.003 63.200 -0.135 0.000 1.124 324 S HN 0.614 nan 8.310 nan 0.000 0.426 325 R N 0.632 121.135 120.500 0.006 0.000 2.237 325 R HA -0.020 4.320 4.340 0.000 0.000 0.219 325 R C 1.339 177.657 176.300 0.031 0.000 1.080 325 R CA 1.073 57.181 56.100 0.012 0.000 0.995 325 R CB -0.264 30.032 30.300 -0.006 0.000 0.875 325 R HN 0.413 nan 8.270 nan 0.000 0.462 326 D N 0.323 120.745 120.400 0.037 0.000 2.202 326 D HA -0.058 4.582 4.640 0.000 0.000 0.214 326 D C 1.271 177.605 176.300 0.055 0.000 0.967 326 D CA 0.992 55.015 54.000 0.039 0.000 0.871 326 D CB -0.036 40.782 40.800 0.030 0.000 1.020 326 D HN 0.023 nan 8.370 nan 0.000 0.474 327 D N 0.045 120.486 120.400 0.069 0.000 2.213 327 D HA -0.038 4.602 4.640 0.000 0.000 0.205 327 D C 2.238 178.602 176.300 0.106 0.000 0.961 327 D CA 0.196 54.242 54.000 0.077 0.000 0.853 327 D CB 0.036 40.868 40.800 0.053 0.000 0.967 327 D HN -0.000 nan 8.370 nan 0.000 0.496 328 V N 1.660 121.655 119.914 0.136 0.000 2.261 328 V HA -0.177 3.943 4.120 0.000 0.000 0.246 328 V C -0.654 175.519 176.094 0.133 0.000 1.047 328 V CA 1.796 64.193 62.300 0.160 0.000 1.015 328 V CB -1.227 30.702 31.823 0.176 0.000 0.642 328 V HN 0.129 nan 8.190 nan 0.000 0.446 329 P HA -0.151 nan 4.420 nan 0.000 0.218 329 P C 1.537 178.898 177.300 0.101 0.000 1.148 329 P CA 1.432 64.586 63.100 0.089 0.000 0.822 329 P CB -0.035 31.704 31.700 0.064 0.000 0.784 330 K N -0.894 119.569 120.400 0.105 0.000 2.103 330 K HA -0.010 4.310 4.320 0.000 0.000 0.204 330 K C 1.995 178.695 176.600 0.167 0.000 1.052 330 K CA 0.953 57.308 56.287 0.114 0.000 0.945 330 K CB -0.547 32.011 32.500 0.097 0.000 0.722 330 K HN 0.162 nan 8.250 nan 0.000 0.443 331 L N 0.579 121.921 121.223 0.198 0.000 2.141 331 L HA -0.146 4.194 4.340 0.000 0.000 0.209 331 L C 2.236 179.343 176.870 0.395 0.000 1.094 331 L CA 0.620 55.653 54.840 0.322 0.000 0.763 331 L CB -0.252 41.962 42.059 0.260 0.000 0.908 331 L HN -0.011 nan 8.230 nan 0.000 0.437 332 V N -0.553 119.512 119.914 0.252 0.000 2.307 332 V HA -0.277 3.844 4.120 0.000 0.000 0.245 332 V C 2.534 178.732 176.094 0.174 0.000 1.045 332 V CA 2.336 64.766 62.300 0.217 0.000 1.024 332 V CB -0.577 31.336 31.823 0.150 0.000 0.651 332 V HN 0.466 nan 8.190 nan 0.000 0.449 333 T N -0.389 114.241 114.554 0.127 0.000 2.746 333 T HA -0.202 4.148 4.350 0.000 0.000 0.267 333 T C 1.762 176.488 174.700 0.044 0.000 1.039 333 T CA 1.628 63.769 62.100 0.069 0.000 1.142 333 T CB -0.248 68.658 68.868 0.063 0.000 0.866 333 T HN 0.594 nan 8.240 nan 0.000 0.444 334 E N 0.018 120.286 120.200 0.114 0.000 2.204 334 E HA -0.053 4.298 4.350 0.000 0.000 0.194 334 E C 1.799 178.306 176.600 -0.156 0.000 0.989 334 E CA 0.632 57.089 56.400 0.094 0.000 0.824 334 E CB -0.214 29.688 29.700 0.338 0.000 0.756 334 E HN 0.567 nan 8.360 nan 0.000 0.477 335 F N 1.294 120.982 119.950 -0.437 0.000 2.113 335 F HA -0.130 4.397 4.527 0.000 0.000 0.297 335 F C 1.940 177.481 175.800 -0.431 0.000 1.103 335 F CA 0.907 58.416 58.000 -0.818 0.000 1.248 335 F CB 0.096 38.738 39.000 -0.596 0.000 0.999 335 F HN -0.097 nan 8.300 nan 0.000 0.475 336 L N 0.209 121.202 121.223 -0.383 0.000 2.353 336 L HA -0.149 4.191 4.340 0.000 0.000 0.220 336 L C 2.310 178.991 176.870 -0.314 0.000 1.133 336 L CA 0.828 55.440 54.840 -0.380 0.000 0.798 336 L CB -0.943 41.017 42.059 -0.164 0.000 0.922 336 L HN 0.261 nan 8.230 nan 0.000 0.445 337 A N -0.699 121.968 122.820 -0.255 0.000 2.275 337 A HA 0.043 4.363 4.320 0.000 0.000 0.212 337 A C 1.044 178.497 177.584 -0.219 0.000 1.201 337 A CA -0.120 51.809 52.037 -0.180 0.000 0.843 337 A CB -0.120 18.824 19.000 -0.095 0.000 0.873 337 A HN 0.370 nan 8.150 nan 0.000 0.492 338 K N -1.237 118.945 120.400 -0.362 0.000 3.117 338 K HA -0.223 4.097 4.320 0.000 0.000 0.269 338 K C 0.551 177.012 176.600 -0.231 0.000 1.098 338 K CA 1.144 57.218 56.287 -0.356 0.000 0.785 338 K CB -1.359 30.986 32.500 -0.258 0.000 1.242 338 K HN 0.534 nan 8.250 nan 0.000 0.491 339 K N -0.015 120.247 120.400 -0.229 0.000 2.167 339 K HA 0.002 4.323 4.320 0.000 0.000 0.203 339 K C 0.563 177.222 176.600 0.099 0.000 1.052 339 K CA 1.253 57.527 56.287 -0.021 0.000 0.956 339 K CB 0.100 32.671 32.500 0.118 0.000 0.735 339 K HN 0.373 nan 8.250 nan 0.000 0.451 340 F N -1.658 118.279 119.950 -0.021 0.000 2.599 340 F HA 0.435 4.963 4.527 0.000 0.000 0.311 340 F C -1.136 174.655 175.800 -0.016 0.000 1.076 340 F CA -1.991 55.967 58.000 -0.069 0.000 0.937 340 F CB 0.987 39.846 39.000 -0.236 0.000 1.282 340 F HN -0.333 nan 8.300 nan 0.000 0.460 341 D N 2.640 123.114 120.400 0.123 0.000 2.412 341 D HA 0.333 4.973 4.640 0.000 0.000 0.224 341 D C 0.438 176.763 176.300 0.042 0.000 1.093 341 D CA -0.179 53.873 54.000 0.087 0.000 0.850 341 D CB 1.126 41.961 40.800 0.058 0.000 1.046 341 D HN 0.722 nan 8.370 nan 0.000 0.507 342 L N 2.467 123.691 121.223 0.002 0.000 2.179 342 L HA -0.001 4.339 4.340 0.000 0.000 0.208 342 L C 1.620 178.458 176.870 -0.053 0.000 1.096 342 L CA 0.490 55.227 54.840 -0.171 0.000 0.779 342 L CB 0.020 41.769 42.059 -0.516 0.000 0.922 342 L HN 0.401 nan 8.230 nan 0.000 0.443 343 D N -0.054 120.357 120.400 0.018 0.000 2.263 343 D HA -0.179 4.461 4.640 0.000 0.000 0.208 343 D C 2.046 178.356 176.300 0.017 0.000 0.971 343 D CA 0.835 54.848 54.000 0.021 0.000 0.867 343 D CB 0.094 40.916 40.800 0.037 0.000 0.929 343 D HN 0.395 nan 8.370 nan 0.000 0.492 344 Q N 0.134 119.948 119.800 0.024 0.000 2.226 344 Q HA -0.069 4.272 4.340 0.000 0.000 0.204 344 Q C 2.421 178.442 176.000 0.035 0.000 0.975 344 Q CA 0.515 56.336 55.803 0.030 0.000 0.866 344 Q CB 0.098 28.862 28.738 0.042 0.000 0.915 344 Q HN 0.438 nan 8.270 nan 0.000 0.440 345 L N -0.227 121.017 121.223 0.034 0.000 2.162 345 L HA 0.062 4.403 4.340 0.000 0.000 0.205 345 L C 0.996 177.890 176.870 0.039 0.000 1.086 345 L CA 0.163 55.030 54.840 0.045 0.000 0.778 345 L CB 0.030 42.123 42.059 0.056 0.000 0.928 345 L HN 0.040 nan 8.230 nan 0.000 0.446 346 I N 1.132 121.717 120.570 0.024 0.000 2.389 346 I HA -0.038 4.133 4.170 0.000 0.000 0.295 346 I C 1.409 177.538 176.117 0.020 0.000 1.117 346 I CA 0.002 61.317 61.300 0.026 0.000 1.317 346 I CB 0.822 38.830 38.000 0.014 0.000 1.431 346 I HN 0.200 nan 8.210 nan 0.000 0.521 347 T N 0.875 115.459 114.554 0.050 0.000 3.051 347 T HA 0.104 4.454 4.350 0.000 0.000 0.255 347 T C 0.419 175.008 174.700 -0.185 0.000 1.085 347 T CA 0.455 62.545 62.100 -0.016 0.000 1.109 347 T CB -0.048 68.868 68.868 0.080 0.000 0.921 347 T HN 0.525 nan 8.240 nan 0.000 0.488 348 H N -0.405 118.654 119.070 -0.017 0.000 2.865 348 H HA 0.677 5.233 4.556 0.000 0.000 0.362 348 H C -1.499 173.814 175.328 -0.026 0.000 1.114 348 H CA -0.743 55.291 56.048 -0.024 0.000 1.208 348 H CB 2.202 31.943 29.762 -0.034 0.000 1.727 348 H HN 0.021 nan 8.280 nan 0.000 0.534 349 V N 4.893 124.854 119.914 0.077 0.000 2.444 349 V HA 0.450 4.570 4.120 0.000 0.000 0.294 349 V C -0.442 175.670 176.094 0.029 0.000 1.022 349 V CA -0.526 61.797 62.300 0.039 0.000 0.850 349 V CB 1.184 33.018 31.823 0.019 0.000 0.992 349 V HN 0.525 nan 8.190 nan 0.000 0.426 350 L N 5.999 127.224 121.223 0.002 0.000 2.327 350 L HA 0.679 5.019 4.340 0.000 0.000 0.258 350 L C -2.588 174.246 176.870 -0.060 0.000 1.024 350 L CA -2.031 52.792 54.840 -0.029 0.000 0.825 350 L CB 3.420 45.447 42.059 -0.054 0.000 1.386 350 L HN 0.378 nan 8.230 nan 0.000 0.417 351 P HA 0.077 nan 4.420 nan 0.000 0.282 351 P C 0.537 177.732 177.300 -0.175 0.000 1.249 351 P CA -0.409 62.632 63.100 -0.098 0.000 0.806 351 P CB 0.913 32.568 31.700 -0.075 0.000 0.984 352 F N 3.516 123.224 119.950 -0.404 0.000 2.141 352 F HA -0.285 4.242 4.527 0.000 0.000 0.300 352 F C 1.633 177.195 175.800 -0.396 0.000 1.079 352 F CA 2.079 59.743 58.000 -0.559 0.000 1.264 352 F CB -0.649 37.728 39.000 -1.038 0.000 1.011 352 F HN 0.213 nan 8.300 nan 0.000 0.487 353 K N 0.284 120.384 120.400 -0.499 0.000 2.283 353 K HA -0.102 4.219 4.320 0.000 0.000 0.202 353 K C 1.287 177.637 176.600 -0.417 0.000 1.048 353 K CA 1.085 57.085 56.287 -0.478 0.000 0.948 353 K CB -0.247 32.120 32.500 -0.222 0.000 0.742 353 K HN 0.224 nan 8.250 nan 0.000 0.458 354 K N 0.659 120.849 120.400 -0.349 0.000 2.596 354 K HA 0.170 4.490 4.320 0.000 0.000 0.211 354 K C 1.128 177.558 176.600 -0.283 0.000 1.046 354 K CA -0.115 56.021 56.287 -0.251 0.000 1.202 354 K CB -0.076 32.327 32.500 -0.162 0.000 0.925 354 K HN 0.117 nan 8.250 nan 0.000 0.486 355 I N 0.343 120.639 120.570 -0.456 0.000 2.118 355 I HA -0.404 3.767 4.170 0.000 0.000 0.241 355 I C 1.654 177.694 176.117 -0.128 0.000 1.070 355 I CA 1.597 62.626 61.300 -0.452 0.000 1.327 355 I CB 0.100 37.565 38.000 -0.890 0.000 1.034 355 I HN 0.202 nan 8.210 nan 0.000 0.405 356 S N 0.057 115.693 115.700 -0.107 0.000 2.387 356 S HA -0.303 4.167 4.470 0.000 0.000 0.230 356 S C 1.858 176.495 174.600 0.061 0.000 1.035 356 S CA 1.854 60.081 58.200 0.045 0.000 1.014 356 S CB -0.413 62.793 63.200 0.009 0.000 0.836 356 S HN 0.558 nan 8.310 nan 0.000 0.466 357 E N 0.578 120.763 120.200 -0.025 0.000 2.106 357 E HA -0.100 4.250 4.350 0.000 0.000 0.192 357 E C 2.209 178.771 176.600 -0.063 0.000 0.984 357 E CA 0.925 57.299 56.400 -0.043 0.000 0.806 357 E CB -0.363 29.293 29.700 -0.073 0.000 0.750 357 E HN 0.528 nan 8.360 nan 0.000 0.458 358 G N 0.259 109.017 108.800 -0.069 0.000 2.421 358 G HA2 -0.250 3.710 3.960 0.000 0.000 0.216 358 G HA3 -0.250 3.710 3.960 0.000 0.000 0.216 358 G C 1.219 176.040 174.900 -0.132 0.000 1.171 358 G CA 0.617 45.632 45.100 -0.140 0.000 0.775 358 G HN 0.217 nan 8.290 nan 0.000 0.543 359 F N 1.047 120.958 119.950 -0.065 0.000 2.146 359 F HA 0.038 4.566 4.527 0.000 0.000 0.298 359 F C 2.616 178.411 175.800 -0.009 0.000 1.096 359 F CA 1.476 59.480 58.000 0.007 0.000 1.275 359 F CB -0.308 38.750 39.000 0.098 0.000 1.008 359 F HN 0.183 nan 8.300 nan 0.000 0.480 360 E N 0.814 121.103 120.200 0.150 0.000 2.118 360 E HA -0.191 4.159 4.350 0.000 0.000 0.195 360 E C 2.022 178.621 176.600 -0.001 0.000 0.992 360 E CA 1.351 57.791 56.400 0.066 0.000 0.804 360 E CB -0.586 29.137 29.700 0.039 0.000 0.741 360 E HN 0.436 nan 8.360 nan 0.000 0.458 361 L N -0.317 120.866 121.223 -0.068 0.000 2.093 361 L HA -0.129 4.211 4.340 0.000 0.000 0.208 361 L C 2.378 179.188 176.870 -0.100 0.000 1.085 361 L CA 0.773 55.532 54.840 -0.136 0.000 0.755 361 L CB -0.378 41.487 42.059 -0.322 0.000 0.904 361 L HN 0.256 nan 8.230 nan 0.000 0.435 362 L N -0.166 120.998 121.223 -0.099 0.000 2.005 362 L HA -0.160 4.180 4.340 0.000 0.000 0.207 362 L C 2.179 179.042 176.870 -0.011 0.000 1.072 362 L CA 1.785 56.580 54.840 -0.076 0.000 0.744 362 L CB -0.755 41.220 42.059 -0.141 0.000 0.895 362 L HN 0.235 nan 8.230 nan 0.000 0.433 363 N N -0.553 118.161 118.700 0.023 0.000 2.443 363 N HA -0.113 4.627 4.740 0.000 0.000 0.184 363 N C 1.667 177.202 175.510 0.042 0.000 1.037 363 N CA 1.286 54.370 53.050 0.056 0.000 0.896 363 N CB -0.075 38.468 38.487 0.093 0.000 0.959 363 N HN 0.595 nan 8.380 nan 0.000 0.442 364 S N -1.324 114.389 115.700 0.022 0.000 2.535 364 S HA 0.261 4.731 4.470 0.000 0.000 0.214 364 S C 1.364 175.975 174.600 0.018 0.000 0.980 364 S CA 0.412 58.623 58.200 0.018 0.000 0.907 364 S CB 0.562 63.766 63.200 0.006 0.000 0.790 364 S HN 0.314 nan 8.310 nan 0.000 0.510 365 G N 1.279 110.089 108.800 0.017 0.000 2.132 365 G HA2 -0.255 3.705 3.960 0.000 0.000 0.234 365 G HA3 -0.255 3.705 3.960 0.000 0.000 0.234 365 G C 0.519 175.432 174.900 0.023 0.000 0.989 365 G CA 0.387 45.501 45.100 0.024 0.000 0.676 365 G HN 0.557 nan 8.290 nan 0.000 0.522 366 Q N -0.306 119.502 119.800 0.014 0.000 2.396 366 Q HA 0.240 4.580 4.340 0.000 0.000 0.209 366 Q C 1.458 177.507 176.000 0.082 0.000 0.906 366 Q CA 1.009 56.835 55.803 0.038 0.000 0.927 366 Q CB 0.518 29.271 28.738 0.026 0.000 1.069 366 Q HN 0.789 nan 8.270 nan 0.000 0.523 367 S N -1.193 114.525 115.700 0.029 0.000 2.677 367 S HA 0.486 4.956 4.470 0.000 0.000 0.304 367 S C 0.341 174.973 174.600 0.054 0.000 1.108 367 S CA -0.835 57.409 58.200 0.075 0.000 0.944 367 S CB 1.377 64.548 63.200 -0.048 0.000 1.127 367 S HN -0.080 nan 8.310 nan 0.000 0.511 368 I N -0.136 120.479 120.570 0.074 0.000 4.728 368 I HA 0.419 4.590 4.170 0.000 0.000 0.233 368 I C 0.556 176.691 176.117 0.030 0.000 1.004 368 I CA 0.267 61.599 61.300 0.053 0.000 1.677 368 I CB -0.627 37.410 38.000 0.063 0.000 1.509 368 I HN 0.526 nan 8.210 nan 0.000 0.463 369 R N 1.152 121.679 120.500 0.044 0.000 2.445 369 R HA 0.481 4.822 4.340 0.000 0.000 0.308 369 R C -1.035 175.287 176.300 0.037 0.000 0.961 369 R CA -0.224 55.889 56.100 0.021 0.000 0.862 369 R CB 1.490 31.808 30.300 0.029 0.000 1.144 369 R HN 0.213 nan 8.270 nan 0.000 0.447 370 T N 2.489 117.035 114.554 -0.013 0.000 2.758 370 T HA 0.319 4.669 4.350 0.000 0.000 0.285 370 T C -0.130 174.563 174.700 -0.011 0.000 0.981 370 T CA -0.406 61.691 62.100 -0.005 0.000 0.965 370 T CB 1.540 70.346 68.868 -0.105 0.000 0.927 370 T HN 0.107 nan 8.240 nan 0.000 0.448 371 V N 5.683 125.608 119.914 0.019 0.000 2.407 371 V HA 0.404 4.524 4.120 0.000 0.000 0.278 371 V C -0.011 176.092 176.094 0.015 0.000 1.037 371 V CA -0.739 61.578 62.300 0.029 0.000 0.900 371 V CB 1.085 32.931 31.823 0.038 0.000 0.983 371 V HN 0.720 nan 8.190 nan 0.000 0.459 372 L N 4.324 125.560 121.223 0.021 0.000 2.289 372 L HA 0.523 4.863 4.340 0.000 0.000 0.285 372 L C 0.346 177.241 176.870 0.043 0.000 1.049 372 L CA 0.059 54.890 54.840 -0.014 0.000 0.804 372 L CB 1.701 43.731 42.059 -0.049 0.000 1.195 372 L HN 0.602 nan 8.230 nan 0.000 0.428 373 T N 2.375 116.928 114.554 -0.001 0.000 2.855 373 T HA 0.592 4.942 4.350 0.000 0.000 0.281 373 T C -0.342 174.345 174.700 -0.022 0.000 1.007 373 T CA -0.275 61.860 62.100 0.058 0.000 1.009 373 T CB 0.542 69.439 68.868 0.048 0.000 0.983 373 T HN 0.152 nan 8.240 nan 0.000 0.455 374 F N 0.000 119.952 119.950 0.003 0.000 2.286 374 F HA 0.000 4.527 4.527 0.000 0.000 0.279 374 F CA 0.000 57.989 58.000 -0.018 0.000 1.383 374 F CB 0.000 38.932 39.000 -0.113 0.000 1.145 374 F HN 0.000 nan 8.300 nan 0.000 0.574