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 1k9a_1_E DATA FIRST_RESID 6 DATA SEQUENCE ASWPSGTECI AKYNFHGTAE QDLPFCKGDV LTIVAVTKDP NWYKAKNKVG DATA SEQUENCE REGIIPANYV QKREGVKAGT KLSLMPWFHG KITREQAERL LYPPETGLFL DATA SEQUENCE VRESTNYPGD YTLCVScEGK VEHYRIMYHA SKLSIDEEVY FENLMQLVEH DATA SEQUENCE YTTDADGLcT RLIKPKVMEG TVAAQDEFYR SGWALNMKEL KLLQTIGKGE DATA SEQUENCE FGDVMLGDYR GNKVAVKCIK NDATAQAFLA EASVMTQLRH SNLVQLLGVI DATA SEQUENCE VEEKGGLYIV TEYMAKGSLV DYLRSRGRSV LGGDCLLKFS LDVCEAMEYL DATA SEQUENCE EGNNFVHRDL AARNVLVSED NVAKVSDFGL TKEASSTXXX XXLPVKWTAP DATA SEQUENCE EALREKKFST KSDVWSFGIL LWEIYSFGRV PYPRIPLKDV VPRVEKGYKM DATA SEQUENCE DAPDGCPPAV YDVMKNCWHL DAATRPTFLQ LREQLEHIRT HELHL 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 6 A HA 0.000 nan 4.320 nan 0.000 0.244 6 A C 0.000 177.537 177.584 -0.079 0.000 1.274 6 A CA 0.000 52.008 52.037 -0.049 0.000 0.836 6 A CB 0.000 18.992 19.000 -0.013 0.000 0.831 7 S N 2.170 117.835 115.700 -0.059 0.000 2.560 7 S HA 0.294 4.764 4.470 0.000 0.000 0.276 7 S C 0.113 174.778 174.600 0.107 0.000 1.350 7 S CA -0.037 58.155 58.200 -0.014 0.000 1.024 7 S CB 0.120 63.324 63.200 0.006 0.000 0.864 7 S HN 0.660 nan 8.310 nan 0.000 0.536 8 W N 1.776 123.227 121.300 0.251 0.000 2.253 8 W HA 0.313 4.973 4.660 0.000 0.000 0.322 8 W C -2.327 174.262 176.519 0.116 0.000 1.342 8 W CA -2.366 55.032 57.345 0.088 0.000 1.218 8 W CB -1.000 28.400 29.460 -0.101 0.000 1.205 8 W HN 0.497 nan 8.180 nan 0.000 0.551 9 P HA -0.059 nan 4.420 nan 0.000 0.267 9 P C 0.167 177.562 177.300 0.158 0.000 1.200 9 P CA 0.148 63.351 63.100 0.172 0.000 0.772 9 P CB 0.611 32.378 31.700 0.112 0.000 0.855 10 S N 1.865 117.642 115.700 0.129 0.000 2.552 10 S HA 0.293 4.763 4.470 0.000 0.000 0.289 10 S C 1.457 176.093 174.600 0.061 0.000 1.304 10 S CA 0.966 59.230 58.200 0.106 0.000 1.063 10 S CB -1.124 62.126 63.200 0.083 0.000 0.848 10 S HN 0.910 nan 8.310 nan 0.000 0.499 11 G N 3.123 111.947 108.800 0.039 0.000 2.176 11 G HA2 -0.234 3.726 3.960 0.000 0.000 0.253 11 G HA3 -0.234 3.726 3.960 0.000 0.000 0.253 11 G C 0.275 175.149 174.900 -0.044 0.000 0.979 11 G CA 0.276 45.376 45.100 -0.000 0.000 0.641 11 G HN 0.976 nan 8.290 nan 0.000 0.530 12 T N 0.855 115.372 114.554 -0.061 0.000 2.940 12 T HA 0.372 4.722 4.350 0.000 0.000 0.309 12 T C 0.313 174.859 174.700 -0.255 0.000 1.056 12 T CA 0.537 62.541 62.100 -0.159 0.000 1.137 12 T CB 1.450 70.195 68.868 -0.205 0.000 0.976 12 T HN 0.391 nan 8.240 nan 0.000 0.547 13 E N 1.181 121.211 120.200 -0.283 0.000 2.174 13 E HA 0.395 4.745 4.350 0.000 0.000 0.282 13 E C -1.026 175.292 176.600 -0.470 0.000 0.992 13 E CA -0.612 55.599 56.400 -0.315 0.000 0.803 13 E CB 0.498 30.058 29.700 -0.234 0.000 1.090 13 E HN 0.614 nan 8.360 nan 0.000 0.396 14 C N 4.420 123.418 119.300 -0.502 0.000 2.561 14 C HA 0.573 5.033 4.460 0.000 0.000 0.319 14 C C -0.228 174.467 174.990 -0.492 0.000 1.198 14 C CA -0.777 57.880 59.018 -0.602 0.000 1.665 14 C CB 0.845 28.131 27.740 -0.756 0.000 2.258 14 C HN 0.747 nan 8.230 nan 0.000 0.493 15 I N 2.439 122.720 120.570 -0.481 0.000 2.433 15 I HA 0.586 4.756 4.170 0.000 0.000 0.292 15 I C 0.381 176.280 176.117 -0.364 0.000 1.001 15 I CA -0.157 60.903 61.300 -0.399 0.000 1.119 15 I CB 1.279 39.043 38.000 -0.393 0.000 1.289 15 I HN 0.843 nan 8.210 nan 0.000 0.438 16 A N 6.928 129.550 122.820 -0.330 0.000 2.488 16 A HA 0.209 4.529 4.320 0.000 0.000 0.249 16 A C 0.683 178.167 177.584 -0.166 0.000 1.083 16 A CA 0.084 51.985 52.037 -0.226 0.000 0.768 16 A CB 0.263 19.207 19.000 -0.093 0.000 1.017 16 A HN 0.905 nan 8.150 nan 0.000 0.496 17 K N 0.832 121.070 120.400 -0.271 0.000 2.284 17 K HA 0.140 4.460 4.320 0.000 0.000 0.198 17 K C -0.715 175.501 176.600 -0.640 0.000 1.048 17 K CA 0.905 56.849 56.287 -0.570 0.000 0.987 17 K CB 0.172 32.091 32.500 -0.969 0.000 0.800 17 K HN 0.790 nan 8.250 nan 0.000 0.486 18 Y N -0.483 119.849 120.300 0.053 0.000 2.715 18 Y HA 0.290 4.840 4.550 0.000 0.000 0.331 18 Y C -0.124 175.887 175.900 0.185 0.000 1.197 18 Y CA -1.664 56.453 58.100 0.028 0.000 1.079 18 Y CB 0.416 38.749 38.460 -0.212 0.000 1.298 18 Y HN -0.227 nan 8.280 nan 0.000 0.477 19 N N 0.719 119.600 118.700 0.303 0.000 2.530 19 N HA 0.278 5.018 4.740 0.000 0.000 0.277 19 N C -1.686 173.903 175.510 0.132 0.000 1.168 19 N CA -0.007 53.113 53.050 0.117 0.000 0.979 19 N CB 1.047 39.511 38.487 -0.038 0.000 1.141 19 N HN 0.502 nan 8.380 nan 0.000 0.459 20 F N 1.582 121.236 119.950 -0.493 0.000 2.539 20 F HA 0.303 4.830 4.527 0.000 0.000 0.328 20 F C 0.639 176.057 175.800 -0.636 0.000 1.148 20 F CA -0.787 56.861 58.000 -0.587 0.000 0.940 20 F CB 0.760 39.047 39.000 -1.189 0.000 1.194 20 F HN 0.494 nan 8.300 nan 0.000 0.438 21 H N 4.005 122.684 119.070 -0.652 0.000 2.539 21 H HA 0.322 4.878 4.556 0.000 0.000 0.269 21 H C 0.988 175.871 175.328 -0.742 0.000 0.980 21 H CA 0.671 56.392 56.048 -0.545 0.000 1.152 21 H CB 0.196 29.798 29.762 -0.267 0.000 1.407 21 H HN 0.812 nan 8.280 nan 0.000 0.564 22 G N 1.071 109.009 108.800 -1.437 0.000 2.879 22 G HA2 -0.245 3.715 3.960 0.000 0.000 0.686 22 G HA3 -0.245 3.715 3.960 0.000 0.000 0.686 22 G C 0.702 175.377 174.900 -0.376 0.000 1.115 22 G CA 0.126 44.687 45.100 -0.898 0.000 0.770 22 G HN 0.348 nan 8.290 nan 0.000 0.601 23 T N -1.439 113.049 114.554 -0.109 0.000 3.040 23 T HA 0.783 5.133 4.350 0.000 0.000 0.266 23 T C 0.772 175.453 174.700 -0.032 0.000 1.005 23 T CA 1.239 63.339 62.100 -0.001 0.000 0.906 23 T CB 0.590 69.542 68.868 0.140 0.000 1.082 23 T HN 2.468 nan 8.240 nan 0.000 0.531 24 A N 0.345 123.137 122.820 -0.046 0.000 2.599 24 A HA 0.624 4.944 4.320 0.000 0.000 0.294 24 A C 0.294 177.854 177.584 -0.038 0.000 1.055 24 A CA -0.555 51.450 52.037 -0.054 0.000 0.683 24 A CB 0.562 19.510 19.000 -0.086 0.000 1.278 24 A HN -0.020 nan 8.150 nan 0.000 0.412 25 E N 0.538 120.718 120.200 -0.034 0.000 2.136 25 E HA -0.314 4.036 4.350 0.000 0.000 0.202 25 E C 1.909 178.507 176.600 -0.004 0.000 1.019 25 E CA 2.550 58.938 56.400 -0.020 0.000 0.819 25 E CB -0.257 29.432 29.700 -0.018 0.000 0.739 25 E HN 0.763 nan 8.360 nan 0.000 0.458 26 Q N 0.461 120.255 119.800 -0.010 0.000 2.541 26 Q HA -0.026 4.314 4.340 0.000 0.000 0.215 26 Q C -0.403 175.631 176.000 0.057 0.000 0.977 26 Q CA 0.614 56.423 55.803 0.010 0.000 0.934 26 Q CB 0.121 28.848 28.738 -0.018 0.000 0.988 26 Q HN 0.057 nan 8.270 nan 0.000 0.521 27 D N 1.077 121.519 120.400 0.070 0.000 2.264 27 D HA 0.267 4.907 4.640 0.000 0.000 0.249 27 D C -1.198 175.208 176.300 0.177 0.000 1.070 27 D CA -0.510 53.597 54.000 0.180 0.000 0.912 27 D CB 1.428 42.330 40.800 0.170 0.000 1.193 27 D HN 0.128 nan 8.370 nan 0.000 0.427 28 L N 4.008 125.416 121.223 0.308 0.000 2.283 28 L HA 0.446 4.786 4.340 0.000 0.000 0.281 28 L C -2.623 174.442 176.870 0.326 0.000 1.033 28 L CA -1.751 53.256 54.840 0.278 0.000 0.848 28 L CB 1.214 43.459 42.059 0.310 0.000 1.226 28 L HN 0.117 nan 8.230 nan 0.000 0.429 29 P HA 0.417 nan 4.420 nan 0.000 0.272 29 P C -1.380 176.003 177.300 0.138 0.000 1.230 29 P CA 0.136 63.186 63.100 -0.085 0.000 0.788 29 P CB 0.595 32.211 31.700 -0.141 0.000 0.949 30 F N -2.017 117.995 119.950 0.103 0.000 2.858 30 F HA 0.615 5.142 4.527 0.000 0.000 0.319 30 F C -1.843 173.991 175.800 0.057 0.000 1.166 30 F CA -1.325 56.726 58.000 0.085 0.000 0.899 30 F CB -0.010 39.058 39.000 0.113 0.000 1.332 30 F HN 0.203 nan 8.300 nan 0.000 0.461 31 C N 0.973 120.516 119.300 0.404 0.000 2.529 31 C HA 0.642 5.102 4.460 0.000 0.000 0.329 31 C C -0.036 175.113 174.990 0.264 0.000 1.194 31 C CA -1.127 58.037 59.018 0.244 0.000 1.779 31 C CB 1.573 29.383 27.740 0.117 0.000 2.322 31 C HN 0.970 nan 8.230 nan 0.000 0.500 32 K N 0.921 121.435 120.400 0.190 0.000 2.473 32 K HA 0.314 4.634 4.320 0.000 0.000 0.277 32 K C 1.227 177.870 176.600 0.073 0.000 1.052 32 K CA 1.640 58.003 56.287 0.126 0.000 1.114 32 K CB -0.376 32.180 32.500 0.093 0.000 0.869 32 K HN 1.194 nan 8.250 nan 0.000 0.481 33 G N 3.223 112.043 108.800 0.034 0.000 2.279 33 G HA2 -0.226 3.734 3.960 0.000 0.000 0.223 33 G HA3 -0.226 3.734 3.960 0.000 0.000 0.223 33 G C -0.314 174.586 174.900 -0.000 0.000 1.015 33 G CA 0.071 45.196 45.100 0.042 0.000 0.621 33 G HN 0.725 nan 8.290 nan 0.000 0.506 34 D N 0.464 120.861 120.400 -0.005 0.000 2.419 34 D HA 0.414 5.055 4.640 0.000 0.000 0.236 34 D C 0.605 176.814 176.300 -0.151 0.000 1.165 34 D CA 0.261 54.235 54.000 -0.043 0.000 0.882 34 D CB 1.382 42.179 40.800 -0.005 0.000 1.201 34 D HN 0.276 nan 8.370 nan 0.000 0.443 35 V N 2.443 122.273 119.914 -0.141 0.000 2.435 35 V HA 0.397 4.517 4.120 0.000 0.000 0.290 35 V C 0.147 176.118 176.094 -0.204 0.000 1.030 35 V CA -0.638 61.542 62.300 -0.200 0.000 0.881 35 V CB 1.081 32.809 31.823 -0.158 0.000 0.983 35 V HN 0.273 nan 8.190 nan 0.000 0.445 36 L N 3.665 124.724 121.223 -0.275 0.000 2.381 36 L HA 0.619 4.959 4.340 0.000 0.000 0.268 36 L C -0.156 176.580 176.870 -0.223 0.000 0.997 36 L CA -0.468 54.227 54.840 -0.242 0.000 0.818 36 L CB 2.485 44.342 42.059 -0.338 0.000 1.310 36 L HN 0.495 nan 8.230 nan 0.000 0.416 37 T N 3.437 117.907 114.554 -0.141 0.000 2.758 37 T HA 0.445 4.795 4.350 0.000 0.000 0.285 37 T C 0.116 174.771 174.700 -0.076 0.000 0.981 37 T CA -0.459 61.570 62.100 -0.117 0.000 0.965 37 T CB 1.012 69.838 68.868 -0.069 0.000 0.927 37 T HN 0.169 nan 8.240 nan 0.000 0.448 38 I N 4.723 125.238 120.570 -0.092 0.000 2.517 38 I HA 0.043 4.213 4.170 0.000 0.000 0.285 38 I C 1.434 177.595 176.117 0.073 0.000 1.106 38 I CA 0.260 61.563 61.300 0.004 0.000 1.402 38 I CB 0.474 38.472 38.000 -0.003 0.000 1.399 38 I HN 0.468 nan 8.210 nan 0.000 0.535 39 V N 6.373 126.357 119.914 0.117 0.000 2.278 39 V HA 0.245 4.365 4.120 0.000 0.000 0.238 39 V C 0.805 176.983 176.094 0.140 0.000 1.039 39 V CA 1.362 63.725 62.300 0.106 0.000 1.017 39 V CB -0.033 31.849 31.823 0.097 0.000 0.657 39 V HN 0.900 nan 8.190 nan 0.000 0.462 40 A N -1.049 121.883 122.820 0.187 0.000 2.604 40 A HA 0.626 4.946 4.320 0.000 0.000 0.295 40 A C -1.005 176.678 177.584 0.166 0.000 1.067 40 A CA -0.270 51.872 52.037 0.175 0.000 0.683 40 A CB 1.386 20.441 19.000 0.091 0.000 1.281 40 A HN 0.092 nan 8.150 nan 0.000 0.407 41 V N 1.307 121.232 119.914 0.019 0.000 3.237 41 V HA 0.566 4.686 4.120 0.000 0.000 0.305 41 V C 0.981 176.950 176.094 -0.209 0.000 1.096 41 V CA 1.108 63.140 62.300 -0.447 0.000 1.130 41 V CB 1.466 32.954 31.823 -0.559 0.000 1.048 41 V HN 1.615 nan 8.190 nan 0.000 0.484 42 T N 1.949 116.368 114.554 -0.225 0.000 2.876 42 T HA 0.420 4.770 4.350 0.000 0.000 0.277 42 T C 0.876 175.525 174.700 -0.084 0.000 0.997 42 T CA -0.344 61.708 62.100 -0.081 0.000 0.966 42 T CB 0.982 69.847 68.868 -0.005 0.000 1.312 42 T HN 0.630 nan 8.240 nan 0.000 0.598 43 K N 0.100 120.472 120.400 -0.047 0.000 2.280 43 K HA -0.042 4.278 4.320 0.000 0.000 0.202 43 K C 0.355 176.936 176.600 -0.033 0.000 1.047 43 K CA 0.986 57.249 56.287 -0.040 0.000 0.942 43 K CB -0.109 32.372 32.500 -0.031 0.000 0.739 43 K HN 0.530 nan 8.250 nan 0.000 0.457 44 D N 0.240 120.635 120.400 -0.010 0.000 2.373 44 D HA 0.116 4.756 4.640 0.000 0.000 0.227 44 D C -2.123 174.185 176.300 0.014 0.000 1.091 44 D CA -2.663 51.364 54.000 0.045 0.000 0.840 44 D CB 1.674 42.563 40.800 0.148 0.000 1.060 44 D HN -0.223 nan 8.370 nan 0.000 0.502 45 P HA -0.096 nan 4.420 nan 0.000 0.222 45 P C 0.661 177.900 177.300 -0.101 0.000 1.142 45 P CA 0.750 63.776 63.100 -0.123 0.000 0.788 45 P CB 0.360 32.007 31.700 -0.087 0.000 0.767 46 N N -2.374 116.325 118.700 -0.001 0.000 2.424 46 N HA -0.029 4.711 4.740 0.000 0.000 0.178 46 N C -0.068 175.308 175.510 -0.223 0.000 1.060 46 N CA 0.626 53.618 53.050 -0.096 0.000 0.901 46 N CB -0.013 38.415 38.487 -0.098 0.000 0.979 46 N HN 0.256 nan 8.380 nan 0.000 0.451 47 W N -0.214 121.084 121.300 -0.004 0.000 2.736 47 W HA 0.471 5.131 4.660 0.000 0.000 0.335 47 W C -0.612 175.923 176.519 0.027 0.000 1.059 47 W CA -0.611 56.776 57.345 0.069 0.000 1.226 47 W CB 0.625 30.100 29.460 0.023 0.000 1.416 47 W HN -0.211 nan 8.180 nan 0.000 0.505 48 Y N 0.672 121.137 120.300 0.276 0.000 2.602 48 Y HA 0.454 5.004 4.550 0.000 0.000 0.342 48 Y C -0.140 175.889 175.900 0.214 0.000 1.029 48 Y CA -1.834 56.395 58.100 0.215 0.000 1.080 48 Y CB 2.068 40.660 38.460 0.221 0.000 1.284 48 Y HN 0.187 nan 8.280 nan 0.000 0.485 49 K N 1.483 122.083 120.400 0.333 0.000 2.235 49 K HA 0.867 5.187 4.320 0.000 0.000 0.266 49 K C -1.301 175.427 176.600 0.213 0.000 0.980 49 K CA -0.301 56.123 56.287 0.228 0.000 0.849 49 K CB 0.846 33.438 32.500 0.152 0.000 1.098 49 K HN 0.821 nan 8.250 nan 0.000 0.445 50 A N 3.733 126.656 122.820 0.171 0.000 2.588 50 A HA 0.591 4.911 4.320 0.000 0.000 0.290 50 A C -1.617 176.018 177.584 0.084 0.000 1.136 50 A CA -0.925 51.177 52.037 0.108 0.000 0.681 50 A CB 1.358 20.398 19.000 0.066 0.000 1.282 50 A HN 0.673 nan 8.150 nan 0.000 0.421 51 K N 0.349 120.774 120.400 0.041 0.000 2.328 51 K HA 0.480 4.801 4.320 0.000 0.000 0.246 51 K C -0.720 175.886 176.600 0.010 0.000 0.955 51 K CA -0.838 55.472 56.287 0.038 0.000 0.817 51 K CB 1.845 34.362 32.500 0.029 0.000 1.208 51 K HN 0.850 nan 8.250 nan 0.000 0.432 52 N N -0.003 118.714 118.700 0.028 0.000 2.491 52 N HA 0.067 4.807 4.740 0.000 0.000 0.279 52 N C 0.385 175.896 175.510 0.003 0.000 1.236 52 N CA -0.705 52.352 53.050 0.012 0.000 0.982 52 N CB 0.453 38.972 38.487 0.052 0.000 1.194 52 N HN 0.552 nan 8.380 nan 0.000 0.582 53 K N -1.086 119.312 120.400 -0.004 0.000 2.520 53 K HA -0.040 4.280 4.320 0.000 0.000 0.197 53 K C -0.159 176.446 176.600 0.007 0.000 1.043 53 K CA 1.072 57.356 56.287 -0.004 0.000 0.944 53 K CB -0.339 32.159 32.500 -0.004 0.000 0.770 53 K HN 0.295 nan 8.250 nan 0.000 0.480 54 V N 0.606 120.530 119.914 0.017 0.000 3.214 54 V HA 0.236 4.356 4.120 0.000 0.000 0.330 54 V C 1.186 177.292 176.094 0.021 0.000 1.403 54 V CA 0.194 62.506 62.300 0.020 0.000 1.143 54 V CB 0.141 31.980 31.823 0.026 0.000 1.098 54 V HN 0.623 nan 8.190 nan 0.000 0.463 55 G N 1.387 110.198 108.800 0.019 0.000 2.184 55 G HA2 -0.306 3.654 3.960 0.000 0.000 0.264 55 G HA3 -0.306 3.654 3.960 0.000 0.000 0.264 55 G C 0.471 175.390 174.900 0.031 0.000 0.975 55 G CA 0.119 45.232 45.100 0.021 0.000 0.642 55 G HN 0.508 nan 8.290 nan 0.000 0.536 56 R N 0.952 121.475 120.500 0.039 0.000 2.537 56 R HA 0.414 4.754 4.340 0.000 0.000 0.280 56 R C 0.255 176.593 176.300 0.063 0.000 1.058 56 R CA 0.214 56.345 56.100 0.051 0.000 1.057 56 R CB 0.701 31.036 30.300 0.059 0.000 0.973 56 R HN 0.537 nan 8.270 nan 0.000 0.438 57 E N 0.730 120.970 120.200 0.067 0.000 2.227 57 E HA 0.591 4.941 4.350 0.000 0.000 0.268 57 E C -0.657 176.003 176.600 0.101 0.000 0.907 57 E CA -0.757 55.691 56.400 0.080 0.000 0.786 57 E CB 1.868 31.608 29.700 0.066 0.000 1.191 57 E HN 0.735 nan 8.360 nan 0.000 0.411 58 G N 2.145 111.024 108.800 0.132 0.000 2.430 58 G HA2 0.271 4.231 3.960 0.000 0.000 0.300 58 G HA3 0.271 4.231 3.960 0.000 0.000 0.300 58 G C -1.514 173.514 174.900 0.213 0.000 1.330 58 G CA -0.785 44.410 45.100 0.159 0.000 0.813 58 G HN 0.381 nan 8.290 nan 0.000 0.487 59 I N 1.377 122.093 120.570 0.244 0.000 2.365 59 I HA 0.532 4.702 4.170 0.000 0.000 0.291 59 I C 0.521 176.941 176.117 0.505 0.000 1.004 59 I CA -0.553 60.945 61.300 0.329 0.000 1.311 59 I CB 0.479 38.612 38.000 0.222 0.000 1.401 59 I HN 0.641 nan 8.210 nan 0.000 0.491 60 I N 5.123 126.001 120.570 0.513 0.000 3.042 60 I HA 0.715 4.885 4.170 0.000 0.000 0.310 60 I C -2.874 173.262 176.117 0.032 0.000 1.117 60 I CA -2.335 59.170 61.300 0.342 0.000 1.003 60 I CB 2.857 41.071 38.000 0.358 0.000 1.228 60 I HN 0.224 nan 8.210 nan 0.000 0.443 61 P HA 0.251 nan 4.420 nan 0.000 0.297 61 P C 0.282 177.387 177.300 -0.325 0.000 1.319 61 P CA -0.377 62.095 63.100 -1.045 0.000 0.810 61 P CB 1.972 32.723 31.700 -1.581 0.000 0.947 62 A N 4.905 127.623 122.820 -0.170 0.000 1.927 62 A HA -0.261 4.059 4.320 0.000 0.000 0.220 62 A C 1.875 179.519 177.584 0.099 0.000 1.185 62 A CA 1.823 53.895 52.037 0.058 0.000 0.639 62 A CB -1.255 17.722 19.000 -0.038 0.000 0.820 62 A HN 0.505 nan 8.150 nan 0.000 0.451 63 N N -1.319 117.397 118.700 0.026 0.000 2.289 63 N HA -0.149 4.591 4.740 0.000 0.000 0.184 63 N C 1.228 176.893 175.510 0.258 0.000 1.016 63 N CA 1.337 54.465 53.050 0.129 0.000 0.872 63 N CB -0.526 38.031 38.487 0.116 0.000 0.973 63 N HN 0.624 nan 8.380 nan 0.000 0.433 64 Y N 0.551 120.883 120.300 0.054 0.000 2.571 64 Y HA 0.026 4.576 4.550 0.000 0.000 0.294 64 Y C 1.230 177.182 175.900 0.086 0.000 1.141 64 Y CA -0.154 58.075 58.100 0.214 0.000 1.308 64 Y CB -0.033 38.535 38.460 0.180 0.000 1.002 64 Y HN -0.145 nan 8.280 nan 0.000 0.551 65 V N -2.035 117.939 119.914 0.100 0.000 3.126 65 V HA 0.637 4.757 4.120 0.000 0.000 0.314 65 V C -0.847 175.155 176.094 -0.154 0.000 1.138 65 V CA -1.187 61.036 62.300 -0.128 0.000 1.034 65 V CB 2.231 33.883 31.823 -0.285 0.000 1.075 65 V HN -0.062 nan 8.190 nan 0.000 0.442 66 Q N 0.944 120.554 119.800 -0.316 0.000 2.375 66 Q HA 0.442 4.782 4.340 0.000 0.000 0.271 66 Q C -0.844 174.852 176.000 -0.506 0.000 1.074 66 Q CA -0.760 54.852 55.803 -0.319 0.000 0.808 66 Q CB 2.208 30.746 28.738 -0.333 0.000 1.327 66 Q HN 0.883 nan 8.270 nan 0.000 0.441 67 K N 3.167 123.273 120.400 -0.490 0.000 2.349 67 K HA 0.149 4.469 4.320 0.000 0.000 0.289 67 K C -0.596 175.743 176.600 -0.435 0.000 1.064 67 K CA -0.189 55.721 56.287 -0.627 0.000 0.947 67 K CB 0.572 32.764 32.500 -0.512 0.000 1.007 67 K HN 0.517 nan 8.250 nan 0.000 0.478 68 R N 3.769 123.979 120.500 -0.483 0.000 2.298 68 R HA 0.061 4.401 4.340 0.000 0.000 0.310 68 R C -0.761 175.398 176.300 -0.235 0.000 1.068 68 R CA -0.014 55.803 56.100 -0.472 0.000 0.957 68 R CB 0.557 30.467 30.300 -0.650 0.000 1.003 68 R HN 0.798 nan 8.270 nan 0.000 0.454 69 E N 2.509 122.672 120.200 -0.062 0.000 2.433 69 E HA 0.398 4.748 4.350 0.000 0.000 0.278 69 E C -0.679 176.070 176.600 0.249 0.000 0.976 69 E CA -1.401 55.046 56.400 0.078 0.000 0.793 69 E CB 0.997 30.699 29.700 0.003 0.000 1.311 69 E HN 0.599 nan 8.360 nan 0.000 0.460 70 G N 0.101 108.996 108.800 0.157 0.000 2.630 70 G HA2 0.347 4.308 3.960 0.000 0.000 0.236 70 G HA3 0.347 4.308 3.960 0.000 0.000 0.236 70 G C -0.489 174.411 174.900 0.000 0.000 1.248 70 G CA -0.432 44.719 45.100 0.084 0.000 0.844 70 G HN 0.226 nan 8.290 nan 0.000 0.588 71 V N 2.264 122.107 119.914 -0.118 0.000 2.349 71 V HA 0.231 4.351 4.120 0.000 0.000 0.284 71 V C -0.350 175.625 176.094 -0.197 0.000 1.014 71 V CA -0.915 61.242 62.300 -0.238 0.000 0.826 71 V CB 1.382 32.861 31.823 -0.572 0.000 1.009 71 V HN 0.615 nan 8.190 nan 0.000 0.431 72 K N 4.116 124.438 120.400 -0.129 0.000 2.316 72 K HA 0.624 4.944 4.320 0.000 0.000 0.289 72 K C 0.369 176.910 176.600 -0.099 0.000 1.070 72 K CA 0.173 56.409 56.287 -0.086 0.000 0.928 72 K CB 1.111 33.582 32.500 -0.049 0.000 1.039 72 K HN 0.793 nan 8.250 nan 0.000 0.480 73 A N 2.207 124.975 122.820 -0.086 0.000 2.351 73 A HA 0.738 5.059 4.320 0.000 0.000 0.257 73 A C 0.465 178.025 177.584 -0.040 0.000 1.087 73 A CA 0.336 52.332 52.037 -0.069 0.000 0.798 73 A CB 0.539 19.507 19.000 -0.053 0.000 1.033 73 A HN 0.691 nan 8.150 nan 0.000 0.488 74 G N -1.189 107.593 108.800 -0.030 0.000 2.645 74 G HA2 0.447 4.407 3.960 0.000 0.000 0.292 74 G HA3 0.447 4.407 3.960 0.000 0.000 0.292 74 G C 0.136 175.032 174.900 -0.006 0.000 1.415 74 G CA 0.305 45.395 45.100 -0.018 0.000 0.785 74 G HN 0.568 nan 8.290 nan 0.000 0.483 75 T N 0.235 114.788 114.554 -0.001 0.000 3.228 75 T HA 0.063 4.413 4.350 0.000 0.000 0.261 75 T C 1.484 176.187 174.700 0.005 0.000 1.171 75 T CA 0.905 63.011 62.100 0.010 0.000 1.056 75 T CB -0.118 68.757 68.868 0.010 0.000 0.938 75 T HN 0.372 nan 8.240 nan 0.000 0.539 76 K N 0.080 120.476 120.400 -0.007 0.000 2.402 76 K HA 0.251 4.571 4.320 0.000 0.000 0.204 76 K C -0.188 176.403 176.600 -0.016 0.000 1.056 76 K CA -0.326 55.952 56.287 -0.015 0.000 1.069 76 K CB 0.555 33.042 32.500 -0.021 0.000 0.888 76 K HN 0.155 nan 8.250 nan 0.000 0.546 77 L N 1.488 122.704 121.223 -0.012 0.000 2.281 77 L HA 0.286 4.626 4.340 0.000 0.000 0.285 77 L C -0.544 176.333 176.870 0.011 0.000 1.074 77 L CA 0.389 55.223 54.840 -0.009 0.000 0.817 77 L CB 1.206 43.252 42.059 -0.023 0.000 1.168 77 L HN -0.079 nan 8.230 nan 0.000 0.434 78 S N 3.781 119.486 115.700 0.009 0.000 2.596 78 S HA 0.541 5.012 4.470 0.000 0.000 0.270 78 S C 0.106 174.697 174.600 -0.015 0.000 1.155 78 S CA -0.675 57.521 58.200 -0.007 0.000 0.827 78 S CB 1.051 64.225 63.200 -0.043 0.000 1.130 78 S HN 0.629 nan 8.310 nan 0.000 0.467 79 L N 1.516 122.708 121.223 -0.050 0.000 2.664 79 L HA 0.442 4.782 4.340 0.000 0.000 0.233 79 L C -0.013 176.720 176.870 -0.228 0.000 1.113 79 L CA 0.322 55.132 54.840 -0.051 0.000 0.896 79 L CB 0.088 42.157 42.059 0.017 0.000 1.163 79 L HN 0.536 nan 8.230 nan 0.000 0.497 80 M N 0.015 119.349 119.600 -0.443 0.000 2.182 80 M HA 0.264 4.744 4.480 0.000 0.000 0.285 80 M C -1.935 173.825 176.300 -0.899 0.000 0.956 80 M CA -1.517 53.112 55.300 -1.118 0.000 0.878 80 M CB 1.404 33.189 32.600 -1.359 0.000 1.373 80 M HN -0.258 nan 8.290 nan 0.000 0.393 81 P HA -0.197 nan 4.420 nan 0.000 0.215 81 P C 1.141 178.352 177.300 -0.148 0.000 1.157 81 P CA 1.719 64.650 63.100 -0.282 0.000 0.874 81 P CB -0.229 31.397 31.700 -0.123 0.000 0.790 82 W N -1.990 119.414 121.300 0.173 0.000 2.747 82 W HA 0.042 4.702 4.660 0.000 0.000 0.244 82 W C 0.085 176.862 176.519 0.430 0.000 1.270 82 W CA -0.525 56.957 57.345 0.228 0.000 1.333 82 W CB -1.524 28.009 29.460 0.121 0.000 1.139 82 W HN -0.067 nan 8.180 nan 0.000 0.662 83 F N 3.033 123.144 119.950 0.268 0.000 2.404 83 F HA 0.246 4.773 4.527 0.000 0.000 0.358 83 F C 0.963 176.994 175.800 0.384 0.000 1.120 83 F CA -0.838 57.378 58.000 0.360 0.000 1.144 83 F CB 0.266 39.282 39.000 0.025 0.000 1.133 83 F HN -0.054 nan 8.300 nan 0.000 0.495 84 H N 5.201 124.002 119.070 -0.447 0.000 2.488 84 H HA 0.254 4.810 4.556 0.000 0.000 0.294 84 H C 1.462 176.450 175.328 -0.567 0.000 1.088 84 H CA -0.249 55.573 56.048 -0.375 0.000 1.086 84 H CB 0.021 29.697 29.762 -0.143 0.000 1.569 84 H HN 0.967 nan 8.280 nan 0.000 0.548 85 G N 2.882 110.952 108.800 -1.216 0.000 2.627 85 G HA2 -0.375 3.586 3.960 0.000 0.000 0.312 85 G HA3 -0.375 3.586 3.960 0.000 0.000 0.312 85 G C 0.231 174.994 174.900 -0.229 0.000 1.299 85 G CA 0.063 44.753 45.100 -0.684 0.000 0.989 85 G HN 0.437 nan 8.290 nan 0.000 0.547 86 K N 0.983 121.346 120.400 -0.061 0.000 2.336 86 K HA 0.526 4.846 4.320 0.000 0.000 0.290 86 K C -0.266 176.323 176.600 -0.019 0.000 1.067 86 K CA 0.322 56.598 56.287 -0.017 0.000 0.962 86 K CB 0.654 33.160 32.500 0.009 0.000 1.008 86 K HN 0.577 nan 8.250 nan 0.000 0.467 87 I N 2.296 122.859 120.570 -0.012 0.000 2.680 87 I HA 0.030 4.200 4.170 0.000 0.000 0.291 87 I C 0.103 176.221 176.117 0.001 0.000 1.244 87 I CA -0.836 60.465 61.300 0.001 0.000 1.042 87 I CB 2.564 40.575 38.000 0.017 0.000 1.277 87 I HN 0.684 nan 8.210 nan 0.000 0.423 88 T N 1.906 116.457 114.554 -0.004 0.000 2.900 88 T HA 0.248 4.599 4.350 0.000 0.000 0.307 88 T C 1.261 175.951 174.700 -0.017 0.000 1.065 88 T CA -0.247 61.842 62.100 -0.019 0.000 1.105 88 T CB 1.065 69.919 68.868 -0.024 0.000 0.979 88 T HN 0.627 nan 8.240 nan 0.000 0.544 89 R N 1.507 121.968 120.500 -0.064 0.000 2.136 89 R HA -0.246 4.095 4.340 0.000 0.000 0.242 89 R C 2.573 178.879 176.300 0.010 0.000 1.131 89 R CA 2.435 58.475 56.100 -0.101 0.000 0.937 89 R CB -0.771 29.350 30.300 -0.298 0.000 0.863 89 R HN 0.992 nan 8.270 nan 0.000 0.435 90 E N 1.432 121.627 120.200 -0.008 0.000 2.068 90 E HA -0.350 4.000 4.350 0.000 0.000 0.207 90 E C 2.012 178.637 176.600 0.042 0.000 1.032 90 E CA 1.856 58.269 56.400 0.022 0.000 0.839 90 E CB -0.573 29.128 29.700 0.001 0.000 0.758 90 E HN 0.461 nan 8.360 nan 0.000 0.457 91 Q N 0.582 120.400 119.800 0.030 0.000 2.152 91 Q HA -0.202 4.138 4.340 0.000 0.000 0.206 91 Q C 2.426 178.459 176.000 0.055 0.000 0.985 91 Q CA 1.637 57.462 55.803 0.037 0.000 0.863 91 Q CB -0.329 28.427 28.738 0.030 0.000 0.904 91 Q HN 0.526 nan 8.270 nan 0.000 0.422 92 A N 1.589 124.448 122.820 0.065 0.000 1.877 92 A HA -0.218 4.102 4.320 0.000 0.000 0.216 92 A C 1.819 179.454 177.584 0.086 0.000 1.186 92 A CA 1.437 53.515 52.037 0.068 0.000 0.620 92 A CB -0.408 18.667 19.000 0.126 0.000 0.822 92 A HN 0.336 nan 8.150 nan 0.000 0.443 93 E N -0.609 119.668 120.200 0.129 0.000 2.338 93 E HA -0.160 4.190 4.350 0.000 0.000 0.197 93 E C 2.170 178.859 176.600 0.149 0.000 1.007 93 E CA 0.755 57.234 56.400 0.131 0.000 0.849 93 E CB -0.099 29.700 29.700 0.164 0.000 0.774 93 E HN 0.575 nan 8.360 nan 0.000 0.506 94 R N 0.318 120.888 120.500 0.117 0.000 2.057 94 R HA 0.061 4.401 4.340 0.000 0.000 0.224 94 R C 2.344 178.715 176.300 0.120 0.000 1.136 94 R CA 0.534 56.700 56.100 0.110 0.000 0.968 94 R CB -0.195 30.129 30.300 0.039 0.000 0.863 94 R HN 0.088 nan 8.270 nan 0.000 0.433 95 L N 1.031 122.307 121.223 0.088 0.000 2.450 95 L HA -0.112 4.228 4.340 0.000 0.000 0.224 95 L C 1.298 178.215 176.870 0.078 0.000 1.149 95 L CA 0.920 55.811 54.840 0.085 0.000 0.816 95 L CB -0.086 42.028 42.059 0.092 0.000 0.932 95 L HN 0.207 nan 8.230 nan 0.000 0.449 96 L N -2.653 118.619 121.223 0.083 0.000 3.014 96 L HA 0.060 4.400 4.340 0.000 0.000 0.263 96 L C 1.564 178.482 176.870 0.079 0.000 1.207 96 L CA -0.348 54.526 54.840 0.056 0.000 1.017 96 L CB -0.101 41.970 42.059 0.019 0.000 1.360 96 L HN 0.037 nan 8.230 nan 0.000 0.560 97 Y N 2.654 122.958 120.300 0.007 0.000 2.049 97 Y HA -0.098 4.452 4.550 0.000 0.000 0.277 97 Y C -1.056 174.847 175.900 0.006 0.000 1.143 97 Y CA 0.881 58.986 58.100 0.007 0.000 1.115 97 Y CB -1.145 37.321 38.460 0.010 0.000 0.975 97 Y HN 0.101 nan 8.280 nan 0.000 0.487 98 P HA 0.019 nan 4.420 nan 0.000 0.254 98 P C -2.568 174.675 177.300 -0.095 0.000 1.186 98 P CA -0.574 62.489 63.100 -0.061 0.000 0.868 98 P CB 0.241 31.965 31.700 0.039 0.000 0.856 99 P HA -0.018 nan 4.420 nan 0.000 0.256 99 P C -0.427 176.839 177.300 -0.057 0.000 1.173 99 P CA 0.970 64.001 63.100 -0.114 0.000 0.768 99 P CB 0.362 31.982 31.700 -0.132 0.000 0.758 100 E N 0.947 121.126 120.200 -0.035 0.000 2.291 100 E HA 0.225 4.575 4.350 0.000 0.000 0.276 100 E C -0.526 176.075 176.600 0.003 0.000 0.896 100 E CA -0.768 55.625 56.400 -0.012 0.000 0.774 100 E CB 1.398 31.096 29.700 -0.003 0.000 1.227 100 E HN 0.307 nan 8.360 nan 0.000 0.413 101 T N -0.168 114.391 114.554 0.007 0.000 2.779 101 T HA 0.484 4.834 4.350 0.000 0.000 0.296 101 T C 1.083 175.807 174.700 0.041 0.000 0.938 101 T CA 0.370 62.481 62.100 0.018 0.000 1.119 101 T CB 0.979 69.853 68.868 0.010 0.000 0.891 101 T HN 0.786 nan 8.240 nan 0.000 0.526 102 G N 1.813 110.651 108.800 0.065 0.000 2.194 102 G HA2 -0.209 3.751 3.960 0.000 0.000 0.236 102 G HA3 -0.209 3.751 3.960 0.000 0.000 0.236 102 G C -0.125 174.913 174.900 0.231 0.000 0.987 102 G CA -0.119 45.051 45.100 0.117 0.000 0.635 102 G HN 0.979 nan 8.290 nan 0.000 0.520 103 L N 1.742 123.047 121.223 0.137 0.000 2.416 103 L HA 0.722 5.062 4.340 0.000 0.000 0.272 103 L C 0.239 177.214 176.870 0.174 0.000 1.161 103 L CA 0.112 55.000 54.840 0.079 0.000 0.845 103 L CB 0.208 42.277 42.059 0.018 0.000 1.119 103 L HN 0.711 nan 8.230 nan 0.000 0.464 104 F N 3.689 123.630 119.950 -0.016 0.000 2.877 104 F HA 0.785 5.312 4.527 0.000 0.000 0.319 104 F C -1.883 173.910 175.800 -0.011 0.000 1.174 104 F CA -1.473 56.503 58.000 -0.040 0.000 0.903 104 F CB 0.819 39.767 39.000 -0.086 0.000 1.357 104 F HN 0.511 nan 8.300 nan 0.000 0.472 105 L N -0.427 120.941 121.223 0.242 0.000 2.794 105 L HA 0.870 5.210 4.340 0.000 0.000 0.261 105 L C -2.084 174.934 176.870 0.247 0.000 0.989 105 L CA -1.006 53.912 54.840 0.130 0.000 0.900 105 L CB 1.341 43.200 42.059 -0.333 0.000 1.473 105 L HN 0.686 nan 8.230 nan 0.000 0.414 106 V N 1.161 121.294 119.914 0.364 0.000 2.715 106 V HA 0.920 5.040 4.120 0.000 0.000 0.310 106 V C -0.138 176.126 176.094 0.284 0.000 1.054 106 V CA -0.400 62.144 62.300 0.406 0.000 0.928 106 V CB 1.812 34.028 31.823 0.656 0.000 1.007 106 V HN 1.096 nan 8.190 nan 0.000 0.437 107 R N 1.651 122.319 120.500 0.279 0.000 2.831 107 R HA 0.678 5.018 4.340 0.000 0.000 0.266 107 R C -1.100 175.370 176.300 0.282 0.000 1.051 107 R CA -1.013 55.169 56.100 0.136 0.000 0.943 107 R CB 1.921 32.255 30.300 0.057 0.000 1.228 107 R HN 0.566 nan 8.270 nan 0.000 0.467 108 E N 1.118 121.398 120.200 0.132 0.000 2.313 108 E HA 0.077 4.427 4.350 0.000 0.000 0.276 108 E C -0.473 176.136 176.600 0.017 0.000 1.031 108 E CA -0.364 56.047 56.400 0.018 0.000 0.857 108 E CB 1.377 31.071 29.700 -0.010 0.000 1.040 108 E HN 0.482 nan 8.360 nan 0.000 0.408 109 S N 2.373 118.069 115.700 -0.006 0.000 2.643 109 S HA -0.116 4.354 4.470 0.000 0.000 0.310 109 S C 1.037 175.661 174.600 0.041 0.000 1.253 109 S CA 0.271 58.516 58.200 0.076 0.000 1.047 109 S CB 0.408 63.690 63.200 0.138 0.000 0.767 109 S HN 0.572 nan 8.310 nan 0.000 0.498 110 T N 5.020 119.598 114.554 0.041 0.000 2.472 110 T HA -0.112 4.238 4.350 0.000 0.000 0.249 110 T C 1.178 175.815 174.700 -0.105 0.000 1.205 110 T CA 1.432 63.506 62.100 -0.043 0.000 1.268 110 T CB -0.345 68.480 68.868 -0.072 0.000 0.872 110 T HN 0.813 nan 8.240 nan 0.000 0.393 111 N N 0.698 119.256 118.700 -0.237 0.000 2.321 111 N HA 0.142 4.882 4.740 0.000 0.000 0.242 111 N C -1.212 173.916 175.510 -0.636 0.000 1.141 111 N CA 0.073 52.871 53.050 -0.421 0.000 0.864 111 N CB 0.471 38.646 38.487 -0.520 0.000 1.100 111 N HN 0.449 nan 8.380 nan 0.000 0.510 112 Y N 0.482 120.777 120.300 -0.010 0.000 2.628 112 Y HA 0.362 4.912 4.550 0.000 0.000 0.354 112 Y C -2.445 173.448 175.900 -0.011 0.000 1.061 112 Y CA -2.469 55.630 58.100 -0.002 0.000 1.251 112 Y CB 1.122 39.591 38.460 0.016 0.000 1.098 112 Y HN -0.087 nan 8.280 nan 0.000 0.626 113 P HA 0.084 nan 4.420 nan 0.000 0.260 113 P C 1.021 178.355 177.300 0.056 0.000 1.172 113 P CA 1.910 65.036 63.100 0.044 0.000 0.760 113 P CB 0.638 32.352 31.700 0.025 0.000 0.773 114 G N 2.105 110.916 108.800 0.020 0.000 2.254 114 G HA2 -0.177 3.783 3.960 0.000 0.000 0.225 114 G HA3 -0.177 3.783 3.960 0.000 0.000 0.225 114 G C 0.105 175.042 174.900 0.062 0.000 1.003 114 G CA -0.209 44.921 45.100 0.049 0.000 0.622 114 G HN 0.492 nan 8.290 nan 0.000 0.507 115 D N -0.518 119.903 120.400 0.036 0.000 2.478 115 D HA 0.721 5.362 4.640 0.000 0.000 0.263 115 D C 0.068 176.278 176.300 -0.150 0.000 1.153 115 D CA -0.075 53.979 54.000 0.091 0.000 1.038 115 D CB 0.594 41.487 40.800 0.154 0.000 1.120 115 D HN 0.218 nan 8.370 nan 0.000 0.564 116 Y N -1.129 119.267 120.300 0.161 0.000 2.686 116 Y HA 0.573 5.123 4.550 0.000 0.000 0.330 116 Y C 0.155 176.149 175.900 0.156 0.000 1.082 116 Y CA -0.688 57.518 58.100 0.177 0.000 1.158 116 Y CB 1.848 40.412 38.460 0.173 0.000 1.333 116 Y HN 0.012 nan 8.280 nan 0.000 0.519 117 T N 2.202 116.959 114.554 0.339 0.000 2.991 117 T HA 0.373 4.724 4.350 0.000 0.000 0.303 117 T C -1.728 173.110 174.700 0.230 0.000 1.015 117 T CA -0.530 61.719 62.100 0.248 0.000 1.007 117 T CB 1.296 70.296 68.868 0.220 0.000 1.034 117 T HN 0.410 nan 8.240 nan 0.000 0.446 118 L N 3.541 124.869 121.223 0.175 0.000 2.276 118 L HA 0.664 5.004 4.340 0.000 0.000 0.286 118 L C -0.900 176.058 176.870 0.146 0.000 1.061 118 L CA -0.270 54.636 54.840 0.110 0.000 0.807 118 L CB 0.171 42.198 42.059 -0.053 0.000 1.177 118 L HN 0.816 nan 8.230 nan 0.000 0.429 119 C N 5.156 124.517 119.300 0.101 0.000 2.319 119 C HA 0.788 5.248 4.460 0.000 0.000 0.323 119 C C -0.200 174.806 174.990 0.026 0.000 1.277 119 C CA -1.003 57.996 59.018 -0.031 0.000 1.517 119 C CB 0.606 28.324 27.740 -0.038 0.000 2.206 119 C HN 0.621 nan 8.230 nan 0.000 0.486 120 V N 2.133 122.042 119.914 -0.010 0.000 2.914 120 V HA 0.621 4.741 4.120 0.000 0.000 0.314 120 V C -0.000 176.087 176.094 -0.011 0.000 1.084 120 V CA -0.408 61.928 62.300 0.060 0.000 0.963 120 V CB 2.128 34.011 31.823 0.102 0.000 1.025 120 V HN 0.800 nan 8.190 nan 0.000 0.432 121 S N 1.536 117.244 115.700 0.013 0.000 2.422 121 S HA 0.482 4.952 4.470 0.000 0.000 0.298 121 S C -0.576 174.020 174.600 -0.006 0.000 1.118 121 S CA -0.280 57.909 58.200 -0.019 0.000 1.083 121 S CB -0.043 63.145 63.200 -0.021 0.000 0.971 121 S HN 0.818 nan 8.310 nan 0.000 0.478 122 c N 4.121 122.711 118.600 -0.018 0.000 2.408 122 c HA 0.458 5.028 4.570 0.000 0.000 0.321 122 c C 0.307 174.386 174.090 -0.018 0.000 1.245 122 c CA -0.660 55.666 56.329 -0.006 0.000 1.523 122 c CB 0.628 43.146 42.510 0.014 0.000 2.178 122 c HN 1.051 nan 8.230 nan 0.000 0.488 123 E N 1.575 121.765 120.200 -0.015 0.000 2.257 123 E HA -0.193 4.157 4.350 0.000 0.000 0.224 123 E C 1.215 177.795 176.600 -0.034 0.000 1.286 123 E CA 1.262 57.650 56.400 -0.020 0.000 0.716 123 E CB -1.263 28.429 29.700 -0.013 0.000 1.159 123 E HN 1.424 nan 8.360 nan 0.000 0.367 124 G N -0.865 107.905 108.800 -0.050 0.000 2.267 124 G HA2 -0.447 3.513 3.960 0.000 0.000 0.257 124 G HA3 -0.447 3.513 3.960 0.000 0.000 0.257 124 G C 0.428 175.282 174.900 -0.077 0.000 0.998 124 G CA 0.671 45.725 45.100 -0.076 0.000 0.620 124 G HN 0.474 nan 8.290 nan 0.000 0.529 125 K N 0.365 120.733 120.400 -0.053 0.000 2.087 125 K HA 0.631 4.951 4.320 0.000 0.000 0.255 125 K C -0.205 176.357 176.600 -0.063 0.000 0.988 125 K CA -0.594 55.664 56.287 -0.047 0.000 0.915 125 K CB 1.449 33.928 32.500 -0.035 0.000 1.043 125 K HN 0.054 nan 8.250 nan 0.000 0.457 126 V N 4.060 123.932 119.914 -0.069 0.000 2.333 126 V HA 0.180 4.301 4.120 0.000 0.000 0.274 126 V C -0.417 175.522 176.094 -0.257 0.000 1.028 126 V CA -0.692 61.524 62.300 -0.140 0.000 0.851 126 V CB 1.122 32.888 31.823 -0.096 0.000 1.000 126 V HN 0.732 nan 8.190 nan 0.000 0.456 127 E N 4.064 124.080 120.200 -0.308 0.000 2.200 127 E HA 0.361 4.711 4.350 0.000 0.000 0.283 127 E C -0.652 175.533 176.600 -0.692 0.000 1.015 127 E CA -0.390 55.746 56.400 -0.440 0.000 0.819 127 E CB 1.119 30.641 29.700 -0.296 0.000 1.081 127 E HN 0.582 nan 8.360 nan 0.000 0.397 128 H N 3.093 121.885 119.070 -0.464 0.000 2.551 128 H HA 0.247 4.803 4.556 0.000 0.000 0.321 128 H C -0.785 174.268 175.328 -0.459 0.000 1.028 128 H CA -0.393 55.465 56.048 -0.315 0.000 1.215 128 H CB 0.483 30.160 29.762 -0.141 0.000 1.414 128 H HN 0.412 nan 8.280 nan 0.000 0.480 129 Y N 1.550 121.878 120.300 0.046 0.000 2.328 129 Y HA 0.224 4.774 4.550 0.000 0.000 0.337 129 Y C 0.930 176.843 175.900 0.022 0.000 0.966 129 Y CA -0.804 57.292 58.100 -0.007 0.000 1.136 129 Y CB 1.413 39.801 38.460 -0.119 0.000 1.170 129 Y HN 0.411 nan 8.280 nan 0.000 0.470 130 R N 4.346 124.938 120.500 0.153 0.000 2.401 130 R HA 0.346 4.687 4.340 0.000 0.000 0.299 130 R C -1.104 175.243 176.300 0.078 0.000 1.064 130 R CA -0.007 56.155 56.100 0.103 0.000 1.000 130 R CB 0.212 30.510 30.300 -0.003 0.000 0.973 130 R HN 0.777 nan 8.270 nan 0.000 0.438 131 I N 6.385 127.025 120.570 0.116 0.000 2.330 131 I HA 0.172 4.342 4.170 0.000 0.000 0.286 131 I C -0.157 176.048 176.117 0.148 0.000 1.025 131 I CA -0.708 60.663 61.300 0.118 0.000 1.197 131 I CB 1.521 39.615 38.000 0.157 0.000 1.358 131 I HN 0.554 nan 8.210 nan 0.000 0.467 132 M N 5.982 125.641 119.600 0.099 0.000 2.217 132 M HA 0.183 4.664 4.480 0.000 0.000 0.354 132 M C -0.723 175.759 176.300 0.304 0.000 1.225 132 M CA 0.203 55.588 55.300 0.142 0.000 1.137 132 M CB 0.472 33.120 32.600 0.081 0.000 1.576 132 M HN 0.306 nan 8.290 nan 0.000 0.461 133 Y N 3.945 124.352 120.300 0.178 0.000 2.388 133 Y HA 0.447 4.997 4.550 0.000 0.000 0.328 133 Y C -1.360 174.677 175.900 0.229 0.000 0.963 133 Y CA -1.225 57.011 58.100 0.228 0.000 1.240 133 Y CB 0.391 39.018 38.460 0.278 0.000 1.118 133 Y HN 0.702 nan 8.280 nan 0.000 0.484 134 H N 3.222 122.429 119.070 0.229 0.000 2.974 134 H HA 0.539 5.095 4.556 0.000 0.000 0.366 134 H C 0.189 175.534 175.328 0.027 0.000 1.155 134 H CA -0.347 55.735 56.048 0.058 0.000 1.186 134 H CB 1.683 31.502 29.762 0.096 0.000 1.799 134 H HN 0.725 nan 8.280 nan 0.000 0.541 135 A N 2.956 125.886 122.820 0.184 0.000 2.832 135 A HA -0.263 4.058 4.320 0.000 0.000 0.280 135 A C 1.143 178.717 177.584 -0.017 0.000 1.464 135 A CA 1.703 53.722 52.037 -0.029 0.000 0.804 135 A CB -2.159 16.712 19.000 -0.214 0.000 1.020 135 A HN 1.618 nan 8.150 nan 0.000 0.563 136 S N -2.746 112.929 115.700 -0.041 0.000 3.490 136 S HA -0.202 4.269 4.470 0.000 0.000 0.301 136 S C 0.010 174.777 174.600 0.279 0.000 1.233 136 S CA 2.264 60.489 58.200 0.043 0.000 0.914 136 S CB -1.310 61.908 63.200 0.031 0.000 1.047 136 S HN 1.289 nan 8.310 nan 0.000 0.602 137 K N 0.339 120.947 120.400 0.348 0.000 2.427 137 K HA 0.629 4.949 4.320 0.000 0.000 0.252 137 K C -0.757 176.154 176.600 0.519 0.000 0.931 137 K CA -0.749 55.771 56.287 0.389 0.000 0.793 137 K CB 1.608 34.256 32.500 0.247 0.000 1.211 137 K HN 0.207 nan 8.250 nan 0.000 0.426 138 L N 1.137 122.574 121.223 0.358 0.000 2.322 138 L HA 0.557 4.897 4.340 0.000 0.000 0.279 138 L C 0.028 177.000 176.870 0.170 0.000 1.036 138 L CA -0.437 54.547 54.840 0.240 0.000 0.807 138 L CB 1.781 43.859 42.059 0.033 0.000 1.226 138 L HN 0.551 nan 8.230 nan 0.000 0.433 139 S N 1.429 117.163 115.700 0.057 0.000 2.537 139 S HA 0.584 5.054 4.470 0.000 0.000 0.271 139 S C 0.203 174.757 174.600 -0.077 0.000 1.148 139 S CA -0.542 57.563 58.200 -0.158 0.000 0.868 139 S CB 1.277 64.012 63.200 -0.775 0.000 1.115 139 S HN 0.576 nan 8.310 nan 0.000 0.461 140 I N 1.601 122.139 120.570 -0.053 0.000 3.172 140 I HA 0.138 4.308 4.170 0.000 0.000 0.278 140 I C 0.894 176.977 176.117 -0.057 0.000 1.174 140 I CA 0.457 61.734 61.300 -0.038 0.000 1.445 140 I CB 0.128 38.085 38.000 -0.072 0.000 1.175 140 I HN 0.742 nan 8.210 nan 0.000 0.447 141 D N -0.291 120.058 120.400 -0.085 0.000 2.431 141 D HA 0.005 4.646 4.640 0.000 0.000 0.213 141 D C 0.230 176.454 176.300 -0.127 0.000 1.130 141 D CA -0.123 53.835 54.000 -0.071 0.000 0.834 141 D CB -0.212 40.576 40.800 -0.019 0.000 0.985 141 D HN 0.140 nan 8.370 nan 0.000 0.504 142 E N -0.279 119.753 120.200 -0.280 0.000 2.440 142 E HA -0.286 4.064 4.350 0.000 0.000 0.246 142 E C 0.165 176.704 176.600 -0.101 0.000 1.165 142 E CA 0.783 57.012 56.400 -0.284 0.000 0.726 142 E CB -0.982 28.705 29.700 -0.023 0.000 1.271 142 E HN 0.615 nan 8.360 nan 0.000 0.397 143 E N -1.408 118.668 120.200 -0.207 0.000 2.783 143 E HA 0.071 4.421 4.350 0.000 0.000 0.205 143 E C -0.305 176.270 176.600 -0.042 0.000 0.955 143 E CA 0.369 56.767 56.400 -0.003 0.000 1.594 143 E CB 1.097 30.783 29.700 -0.024 0.000 1.686 143 E HN 0.026 nan 8.360 nan 0.000 0.902 144 V N 2.364 122.107 119.914 -0.286 0.000 2.384 144 V HA 0.395 4.515 4.120 0.000 0.000 0.287 144 V C -1.060 174.563 176.094 -0.785 0.000 1.020 144 V CA -0.655 61.370 62.300 -0.458 0.000 0.850 144 V CB 0.223 31.706 31.823 -0.568 0.000 0.987 144 V HN 0.095 nan 8.190 nan 0.000 0.436 145 Y N 3.917 123.748 120.300 -0.781 0.000 2.509 145 Y HA 0.822 5.372 4.550 0.000 0.000 0.341 145 Y C -0.356 174.943 175.900 -1.002 0.000 1.038 145 Y CA -1.175 56.531 58.100 -0.656 0.000 1.089 145 Y CB 1.936 40.227 38.460 -0.281 0.000 1.241 145 Y HN 0.533 nan 8.280 nan 0.000 0.468 146 F N -0.529 119.474 119.950 0.088 0.000 2.620 146 F HA 0.381 4.908 4.527 0.000 0.000 0.320 146 F C 0.986 176.813 175.800 0.046 0.000 1.069 146 F CA -1.036 56.977 58.000 0.022 0.000 0.953 146 F CB 1.709 40.683 39.000 -0.043 0.000 1.322 146 F HN 0.379 nan 8.300 nan 0.000 0.479 147 E N 0.920 121.237 120.200 0.195 0.000 2.250 147 E HA 0.031 4.382 4.350 0.000 0.000 0.192 147 E C -0.598 176.044 176.600 0.070 0.000 0.986 147 E CA 0.766 57.235 56.400 0.115 0.000 0.849 147 E CB 0.141 29.867 29.700 0.045 0.000 0.797 147 E HN 0.680 nan 8.360 nan 0.000 0.482 148 N N -2.134 116.589 118.700 0.039 0.000 2.494 148 N HA 0.155 4.895 4.740 0.000 0.000 0.270 148 N C -0.045 175.413 175.510 -0.087 0.000 1.285 148 N CA -0.592 52.419 53.050 -0.065 0.000 0.812 148 N CB 0.408 38.849 38.487 -0.077 0.000 1.557 148 N HN -0.102 nan 8.380 nan 0.000 0.487 149 L N -0.274 120.855 121.223 -0.158 0.000 2.261 149 L HA -0.087 4.253 4.340 0.000 0.000 0.216 149 L C 2.093 179.034 176.870 0.117 0.000 1.114 149 L CA 1.160 55.957 54.840 -0.072 0.000 0.777 149 L CB -0.362 41.684 42.059 -0.021 0.000 0.910 149 L HN 0.683 nan 8.230 nan 0.000 0.440 150 M N -0.808 118.891 119.600 0.165 0.000 2.123 150 M HA -0.216 4.264 4.480 0.000 0.000 0.263 150 M C 2.333 178.638 176.300 0.007 0.000 1.069 150 M CA 1.733 57.177 55.300 0.241 0.000 1.133 150 M CB -0.029 32.666 32.600 0.160 0.000 1.356 150 M HN 0.284 nan 8.290 nan 0.000 0.415 151 Q N 0.090 119.853 119.800 -0.062 0.000 2.050 151 Q HA -0.227 4.113 4.340 0.000 0.000 0.202 151 Q C 2.076 177.738 176.000 -0.563 0.000 0.980 151 Q CA 1.659 57.386 55.803 -0.127 0.000 0.840 151 Q CB -0.416 28.369 28.738 0.078 0.000 0.898 151 Q HN 0.537 nan 8.270 nan 0.000 0.424 152 L N 0.422 121.119 121.223 -0.876 0.000 1.989 152 L HA -0.219 4.121 4.340 0.000 0.000 0.211 152 L C 2.253 178.746 176.870 -0.628 0.000 1.071 152 L CA 1.210 55.245 54.840 -1.342 0.000 0.749 152 L CB -0.313 41.312 42.059 -0.723 0.000 0.890 152 L HN 0.047 nan 8.230 nan 0.000 0.431 153 V N 0.407 120.022 119.914 -0.497 0.000 2.252 153 V HA -0.330 3.790 4.120 0.000 0.000 0.249 153 V C 2.620 178.519 176.094 -0.325 0.000 1.056 153 V CA 2.154 64.141 62.300 -0.520 0.000 1.022 153 V CB -0.777 30.588 31.823 -0.763 0.000 0.641 153 V HN 0.664 nan 8.190 nan 0.000 0.445 154 E N 0.380 120.449 120.200 -0.218 0.000 2.085 154 E HA -0.311 4.039 4.350 0.000 0.000 0.194 154 E C 2.026 178.526 176.600 -0.166 0.000 0.994 154 E CA 2.296 58.618 56.400 -0.130 0.000 0.801 154 E CB -0.602 29.062 29.700 -0.059 0.000 0.743 154 E HN 0.799 nan 8.360 nan 0.000 0.453 155 H N -1.325 117.539 119.070 -0.344 0.000 2.319 155 H HA -0.149 4.407 4.556 0.000 0.000 0.299 155 H C 1.135 176.183 175.328 -0.467 0.000 1.092 155 H CA 2.176 57.988 56.048 -0.393 0.000 1.302 155 H CB -0.326 29.115 29.762 -0.535 0.000 1.373 155 H HN 0.322 nan 8.280 nan 0.000 0.497 156 Y N 0.034 120.211 120.300 -0.205 0.000 2.502 156 Y HA 0.018 4.568 4.550 0.000 0.000 0.295 156 Y C 2.133 177.859 175.900 -0.291 0.000 1.193 156 Y CA 0.722 58.666 58.100 -0.260 0.000 1.295 156 Y CB 0.220 38.492 38.460 -0.314 0.000 1.059 156 Y HN 0.450 nan 8.280 nan 0.000 0.514 157 T N -6.583 107.870 114.554 -0.168 0.000 3.015 157 T HA -0.001 4.349 4.350 0.000 0.000 0.250 157 T C 1.647 176.276 174.700 -0.117 0.000 1.057 157 T CA 0.847 62.874 62.100 -0.123 0.000 1.066 157 T CB -0.183 68.634 68.868 -0.085 0.000 0.959 157 T HN 0.061 nan 8.240 nan 0.000 0.488 158 T N 1.369 115.816 114.554 -0.178 0.000 3.009 158 T HA 0.140 4.490 4.350 0.000 0.000 0.258 158 T C 0.093 174.674 174.700 -0.198 0.000 1.063 158 T CA 0.636 62.629 62.100 -0.178 0.000 1.139 158 T CB -0.028 68.712 68.868 -0.213 0.000 0.890 158 T HN 0.420 nan 8.240 nan 0.000 0.471 159 D N -0.671 119.565 120.400 -0.272 0.000 2.891 159 D HA 0.477 5.117 4.640 0.000 0.000 0.224 159 D C 0.566 176.781 176.300 -0.142 0.000 1.321 159 D CA -0.295 53.572 54.000 -0.221 0.000 0.929 159 D CB 1.747 42.370 40.800 -0.295 0.000 1.551 159 D HN 0.030 nan 8.370 nan 0.000 0.574 160 A N 3.278 126.069 122.820 -0.048 0.000 1.986 160 A HA -0.163 4.157 4.320 0.000 0.000 0.220 160 A C 1.159 178.808 177.584 0.108 0.000 1.171 160 A CA 1.630 53.681 52.037 0.023 0.000 0.640 160 A CB -0.430 18.564 19.000 -0.010 0.000 0.811 160 A HN 0.750 nan 8.150 nan 0.000 0.451 161 D N -2.923 117.506 120.400 0.048 0.000 2.755 161 D HA -0.137 4.503 4.640 0.000 0.000 0.228 161 D C 0.964 177.343 176.300 0.131 0.000 1.172 161 D CA 2.078 56.133 54.000 0.093 0.000 0.630 161 D CB -1.314 39.561 40.800 0.126 0.000 1.040 161 D HN 1.216 nan 8.370 nan 0.000 0.418 162 G N -2.204 106.630 108.800 0.057 0.000 2.391 162 G HA2 -0.228 3.732 3.960 0.000 0.000 0.204 162 G HA3 -0.228 3.732 3.960 0.000 0.000 0.204 162 G C 0.478 175.350 174.900 -0.046 0.000 1.012 162 G CA -0.100 45.012 45.100 0.020 0.000 0.651 162 G HN 0.469 nan 8.290 nan 0.000 0.494 163 L N 1.898 123.030 121.223 -0.151 0.000 2.482 163 L HA 0.180 4.520 4.340 0.000 0.000 0.273 163 L C 2.731 179.558 176.870 -0.071 0.000 1.228 163 L CA -0.140 54.511 54.840 -0.316 0.000 0.827 163 L CB 0.307 42.049 42.059 -0.528 0.000 1.099 163 L HN 0.577 nan 8.230 nan 0.000 0.494 164 c N -1.844 116.780 118.600 0.040 0.000 2.413 164 c HA -0.038 4.532 4.570 0.000 0.000 0.277 164 c C 1.209 175.306 174.090 0.011 0.000 1.265 164 c CA 0.430 56.789 56.329 0.051 0.000 1.752 164 c CB -1.047 41.515 42.510 0.086 0.000 1.998 164 c HN 0.848 nan 8.230 nan 0.000 0.489 165 T N 0.513 115.060 114.554 -0.010 0.000 2.956 165 T HA 0.488 4.838 4.350 0.000 0.000 0.312 165 T C -0.450 174.222 174.700 -0.047 0.000 1.151 165 T CA -0.714 61.375 62.100 -0.018 0.000 1.024 165 T CB 1.055 69.922 68.868 -0.001 0.000 1.140 165 T HN 0.679 nan 8.240 nan 0.000 0.473 166 R N 3.593 124.070 120.500 -0.038 0.000 2.738 166 R HA 0.446 4.786 4.340 0.000 0.000 0.268 166 R C 0.001 176.263 176.300 -0.064 0.000 1.062 166 R CA -0.664 55.405 56.100 -0.051 0.000 1.158 166 R CB 0.106 30.375 30.300 -0.051 0.000 1.046 166 R HN 0.515 nan 8.270 nan 0.000 0.493 167 L N 2.651 123.799 121.223 -0.124 0.000 2.455 167 L HA 0.061 4.402 4.340 0.000 0.000 0.272 167 L C 0.999 177.891 176.870 0.036 0.000 1.174 167 L CA 0.261 55.014 54.840 -0.144 0.000 0.869 167 L CB 0.278 42.029 42.059 -0.514 0.000 1.130 167 L HN 0.733 nan 8.230 nan 0.000 0.474 168 I N 1.398 122.071 120.570 0.172 0.000 3.818 168 I HA 0.140 4.311 4.170 0.000 0.000 0.242 168 I C 0.593 176.819 176.117 0.182 0.000 1.111 168 I CA -0.128 61.257 61.300 0.142 0.000 1.576 168 I CB 0.433 38.483 38.000 0.084 0.000 1.572 168 I HN 0.481 nan 8.210 nan 0.000 0.450 169 K N 2.505 122.992 120.400 0.145 0.000 2.274 169 K HA 0.405 4.725 4.320 0.000 0.000 0.262 169 K C -2.630 173.866 176.600 -0.173 0.000 0.961 169 K CA -1.864 54.444 56.287 0.036 0.000 0.833 169 K CB 1.900 34.408 32.500 0.013 0.000 1.102 169 K HN -0.188 nan 8.250 nan 0.000 0.436 170 P HA 0.078 nan 4.420 nan 0.000 0.281 170 P C -1.218 175.934 177.300 -0.246 0.000 1.252 170 P CA -0.452 62.338 63.100 -0.517 0.000 0.778 170 P CB 0.686 32.331 31.700 -0.091 0.000 0.895 171 K N 5.226 125.471 120.400 -0.259 0.000 2.222 171 K HA 0.140 4.461 4.320 0.000 0.000 0.243 171 K C 0.005 176.680 176.600 0.125 0.000 1.160 171 K CA -0.506 55.757 56.287 -0.040 0.000 1.090 171 K CB -0.689 31.793 32.500 -0.029 0.000 1.694 171 K HN 0.368 nan 8.250 nan 0.000 0.361 172 V N 1.359 121.321 119.914 0.080 0.000 3.209 172 V HA 0.002 4.122 4.120 0.000 0.000 0.305 172 V C 0.438 176.529 176.094 -0.005 0.000 1.127 172 V CA -0.024 62.321 62.300 0.074 0.000 1.235 172 V CB 0.341 32.175 31.823 0.018 0.000 0.987 172 V HN 0.727 nan 8.190 nan 0.000 0.499 173 M N 2.881 122.374 119.600 -0.178 0.000 2.268 173 M HA 0.415 4.895 4.480 0.000 0.000 0.340 173 M C 0.216 176.401 176.300 -0.192 0.000 1.099 173 M CA -0.353 54.714 55.300 -0.388 0.000 1.053 173 M CB -0.114 32.018 32.600 -0.780 0.000 1.284 173 M HN 0.980 nan 8.290 nan 0.000 0.410 174 E N 1.991 122.123 120.200 -0.114 0.000 2.598 174 E HA 0.038 4.388 4.350 0.000 0.000 0.273 174 E C 0.861 177.418 176.600 -0.071 0.000 1.029 174 E CA 1.530 57.889 56.400 -0.069 0.000 0.985 174 E CB 0.117 29.791 29.700 -0.044 0.000 0.988 174 E HN 0.962 nan 8.360 nan 0.000 0.460 175 G N 1.566 110.336 108.800 -0.049 0.000 2.255 175 G HA2 -0.221 3.740 3.960 0.000 0.000 0.239 175 G HA3 -0.221 3.740 3.960 0.000 0.000 0.239 175 G C -0.157 174.716 174.900 -0.044 0.000 1.083 175 G CA 0.090 45.164 45.100 -0.042 0.000 0.826 175 G HN 0.472 nan 8.290 nan 0.000 0.493 176 T N -0.716 113.812 114.554 -0.043 0.000 2.916 176 T HA 0.579 4.929 4.350 0.000 0.000 0.298 176 T C -0.443 174.240 174.700 -0.028 0.000 1.031 176 T CA 0.024 62.100 62.100 -0.040 0.000 0.993 176 T CB 2.595 71.428 68.868 -0.059 0.000 1.045 176 T HN 1.089 nan 8.240 nan 0.000 0.454 177 V N 3.293 123.193 119.914 -0.023 0.000 2.398 177 V HA 0.776 4.896 4.120 0.000 0.000 0.286 177 V C 0.201 176.293 176.094 -0.004 0.000 1.026 177 V CA -0.795 61.496 62.300 -0.014 0.000 0.868 177 V CB 0.892 32.701 31.823 -0.022 0.000 0.982 177 V HN 1.090 nan 8.190 nan 0.000 0.443 178 A N 5.936 128.763 122.820 0.011 0.000 2.500 178 A HA 0.511 4.832 4.320 0.000 0.000 0.285 178 A C 1.579 179.203 177.584 0.067 0.000 1.183 178 A CA 0.519 52.576 52.037 0.034 0.000 0.851 178 A CB -0.018 19.008 19.000 0.045 0.000 1.091 178 A HN 1.803 nan 8.150 nan 0.000 0.521 179 A N 2.754 125.628 122.820 0.090 0.000 1.948 179 A HA -0.243 4.077 4.320 0.000 0.000 0.220 179 A C 2.001 179.769 177.584 0.307 0.000 1.177 179 A CA 2.163 54.305 52.037 0.176 0.000 0.636 179 A CB -0.442 18.711 19.000 0.255 0.000 0.815 179 A HN 0.823 nan 8.150 nan 0.000 0.449 180 Q N 0.397 120.340 119.800 0.238 0.000 2.062 180 Q HA -0.197 4.143 4.340 0.000 0.000 0.209 180 Q C 1.634 177.789 176.000 0.259 0.000 0.996 180 Q CA 2.052 57.999 55.803 0.239 0.000 0.859 180 Q CB -0.396 28.427 28.738 0.140 0.000 0.920 180 Q HN 0.683 nan 8.270 nan 0.000 0.415 181 D N -0.290 120.225 120.400 0.192 0.000 2.149 181 D HA -0.103 4.537 4.640 0.000 0.000 0.201 181 D C 1.734 178.156 176.300 0.203 0.000 0.972 181 D CA 0.609 54.736 54.000 0.210 0.000 0.835 181 D CB 0.076 40.961 40.800 0.142 0.000 0.966 181 D HN 0.205 nan 8.370 nan 0.000 0.476 182 E N 0.591 120.858 120.200 0.111 0.000 2.049 182 E HA -0.159 4.191 4.350 0.000 0.000 0.198 182 E C 2.161 178.770 176.600 0.015 0.000 1.007 182 E CA 0.725 57.116 56.400 -0.014 0.000 0.809 182 E CB -0.594 28.999 29.700 -0.178 0.000 0.749 182 E HN 0.381 nan 8.360 nan 0.000 0.450 183 F N -0.316 119.723 119.950 0.148 0.000 2.171 183 F HA -0.216 4.311 4.527 0.000 0.000 0.300 183 F C 2.406 178.336 175.800 0.216 0.000 1.090 183 F CA 1.047 59.169 58.000 0.203 0.000 1.293 183 F CB -0.442 38.672 39.000 0.189 0.000 1.013 183 F HN 0.094 nan 8.300 nan 0.000 0.486 184 Y N 1.203 121.658 120.300 0.259 0.000 2.109 184 Y HA -0.191 4.359 4.550 0.000 0.000 0.285 184 Y C 2.411 178.351 175.900 0.068 0.000 1.131 184 Y CA 1.538 59.723 58.100 0.141 0.000 1.121 184 Y CB -0.535 37.987 38.460 0.103 0.000 0.987 184 Y HN -0.232 nan 8.280 nan 0.000 0.495 185 R N -0.067 120.403 120.500 -0.050 0.000 2.189 185 R HA -0.038 4.302 4.340 0.000 0.000 0.223 185 R C 2.111 178.321 176.300 -0.149 0.000 1.092 185 R CA 1.245 57.245 56.100 -0.166 0.000 0.989 185 R CB -0.570 29.723 30.300 -0.011 0.000 0.876 185 R HN 0.202 nan 8.270 nan 0.000 0.457 186 S N -0.943 114.722 115.700 -0.058 0.000 2.575 186 S HA 0.201 4.671 4.470 0.000 0.000 0.215 186 S C 0.988 175.450 174.600 -0.230 0.000 0.966 186 S CA 0.527 58.706 58.200 -0.036 0.000 0.911 186 S CB 0.685 63.980 63.200 0.159 0.000 0.780 186 S HN 0.586 nan 8.310 nan 0.000 0.514 187 G N 0.490 109.106 108.800 -0.306 0.000 2.143 187 G HA2 -0.258 3.702 3.960 0.000 0.000 0.248 187 G HA3 -0.258 3.702 3.960 0.000 0.000 0.248 187 G C 0.251 174.814 174.900 -0.561 0.000 0.991 187 G CA 0.198 45.003 45.100 -0.493 0.000 0.689 187 G HN 0.659 nan 8.290 nan 0.000 0.522 188 W N 0.187 121.500 121.300 0.021 0.000 3.103 188 W HA 0.664 5.324 4.660 0.000 0.000 0.325 188 W C 1.461 178.023 176.519 0.071 0.000 1.170 188 W CA 0.026 57.412 57.345 0.067 0.000 1.712 188 W CB 0.535 30.113 29.460 0.196 0.000 1.068 188 W HN 0.590 nan 8.180 nan 0.000 0.592 189 A N 1.641 124.633 122.820 0.286 0.000 2.454 189 A HA 0.419 4.739 4.320 0.000 0.000 0.260 189 A C -0.617 177.065 177.584 0.164 0.000 1.106 189 A CA 0.241 52.433 52.037 0.259 0.000 0.780 189 A CB 0.086 19.329 19.000 0.405 0.000 1.044 189 A HN 0.095 nan 8.150 nan 0.000 0.498 190 L N 2.085 123.372 121.223 0.106 0.000 2.332 190 L HA 0.361 4.701 4.340 0.000 0.000 0.269 190 L C 0.108 177.054 176.870 0.127 0.000 1.016 190 L CA -0.353 54.522 54.840 0.058 0.000 0.809 190 L CB 1.396 43.370 42.059 -0.141 0.000 1.280 190 L HN 0.671 nan 8.230 nan 0.000 0.447 191 N N 2.225 121.067 118.700 0.237 0.000 2.437 191 N HA 0.058 4.798 4.740 0.000 0.000 0.243 191 N C 0.821 176.435 175.510 0.174 0.000 1.041 191 N CA -0.293 52.875 53.050 0.198 0.000 0.940 191 N CB 1.227 39.831 38.487 0.195 0.000 1.133 191 N HN 0.601 nan 8.380 nan 0.000 0.506 192 M N 3.008 122.656 119.600 0.080 0.000 2.260 192 M HA -0.146 4.334 4.480 0.000 0.000 0.261 192 M C 1.040 177.355 176.300 0.025 0.000 1.066 192 M CA 1.822 57.136 55.300 0.023 0.000 1.082 192 M CB -0.003 32.588 32.600 -0.016 0.000 1.388 192 M HN 0.158 nan 8.290 nan 0.000 0.419 193 K N -0.019 120.404 120.400 0.039 0.000 2.155 193 K HA 0.003 4.323 4.320 0.000 0.000 0.203 193 K C 1.668 178.276 176.600 0.012 0.000 1.052 193 K CA 0.939 57.236 56.287 0.018 0.000 0.948 193 K CB -0.231 32.279 32.500 0.016 0.000 0.728 193 K HN 0.300 nan 8.250 nan 0.000 0.448 194 E N 0.180 120.401 120.200 0.035 0.000 2.489 194 E HA 0.011 4.361 4.350 0.000 0.000 0.193 194 E C -0.358 176.242 176.600 -0.001 0.000 1.057 194 E CA 0.039 56.403 56.400 -0.060 0.000 0.866 194 E CB 0.022 29.578 29.700 -0.242 0.000 0.916 194 E HN 0.063 nan 8.360 nan 0.000 0.500 195 L N 1.323 122.617 121.223 0.118 0.000 2.262 195 L HA 0.254 4.594 4.340 0.000 0.000 0.288 195 L C -0.236 176.648 176.870 0.023 0.000 1.035 195 L CA -0.299 54.622 54.840 0.135 0.000 0.820 195 L CB 0.822 42.953 42.059 0.120 0.000 1.204 195 L HN -0.306 nan 8.230 nan 0.000 0.424 196 K N 5.725 126.131 120.400 0.010 0.000 2.266 196 K HA 0.373 4.693 4.320 0.000 0.000 0.274 196 K C -0.492 176.095 176.600 -0.021 0.000 1.090 196 K CA -0.478 55.800 56.287 -0.015 0.000 0.925 196 K CB 0.357 32.844 32.500 -0.021 0.000 1.225 196 K HN 0.702 nan 8.250 nan 0.000 0.458 197 L N 4.828 126.030 121.223 -0.035 0.000 2.482 197 L HA 0.124 4.464 4.340 0.000 0.000 0.273 197 L C 0.401 177.255 176.870 -0.026 0.000 1.228 197 L CA 0.243 55.062 54.840 -0.035 0.000 0.827 197 L CB 0.276 42.307 42.059 -0.047 0.000 1.099 197 L HN 0.643 nan 8.230 nan 0.000 0.494 198 L N -0.432 120.778 121.223 -0.022 0.000 2.834 198 L HA 0.288 4.628 4.340 0.000 0.000 0.236 198 L C -0.461 176.404 176.870 -0.009 0.000 1.457 198 L CA -0.952 53.875 54.840 -0.022 0.000 1.512 198 L CB 0.813 42.849 42.059 -0.039 0.000 1.761 198 L HN 0.576 nan 8.230 nan 0.000 0.515 199 Q N 0.369 120.164 119.800 -0.008 0.000 2.614 199 Q HA 0.173 4.514 4.340 0.000 0.000 0.244 199 Q C -0.403 175.609 176.000 0.020 0.000 1.097 199 Q CA -0.007 55.800 55.803 0.007 0.000 0.986 199 Q CB -0.112 28.632 28.738 0.009 0.000 1.308 199 Q HN 0.563 nan 8.270 nan 0.000 0.546 200 T N -1.385 113.187 114.554 0.031 0.000 2.874 200 T HA 0.372 4.722 4.350 0.000 0.000 0.321 200 T C 0.958 175.690 174.700 0.053 0.000 1.075 200 T CA -0.767 61.360 62.100 0.045 0.000 0.966 200 T CB 0.013 68.906 68.868 0.042 0.000 1.001 200 T HN 0.630 nan 8.240 nan 0.000 0.476 201 I N 2.587 123.201 120.570 0.073 0.000 2.185 201 I HA 0.013 4.183 4.170 0.000 0.000 0.246 201 I C 1.589 177.746 176.117 0.067 0.000 1.088 201 I CA 1.488 62.841 61.300 0.088 0.000 1.347 201 I CB -0.382 37.699 38.000 0.134 0.000 1.041 201 I HN 0.850 nan 8.210 nan 0.000 0.415 202 G N 0.135 108.971 108.800 0.059 0.000 2.720 202 G HA2 0.498 4.458 3.960 0.000 0.000 0.295 202 G HA3 0.498 4.458 3.960 0.000 0.000 0.295 202 G C -1.185 173.737 174.900 0.037 0.000 1.437 202 G CA -0.524 44.602 45.100 0.044 0.000 0.886 202 G HN -0.025 nan 8.290 nan 0.000 0.509 203 K N 1.196 121.610 120.400 0.023 0.000 2.687 203 K HA 0.503 4.823 4.320 0.000 0.000 0.197 203 K C 0.570 177.168 176.600 -0.004 0.000 1.049 203 K CA -0.486 55.808 56.287 0.011 0.000 1.030 203 K CB 0.565 33.067 32.500 0.004 0.000 1.261 203 K HN 0.716 nan 8.250 nan 0.000 0.565 204 G N 1.002 109.803 108.800 0.001 0.000 2.543 204 G HA2 0.019 3.979 3.960 0.000 0.000 0.290 204 G HA3 0.019 3.979 3.960 0.000 0.000 0.290 204 G C 0.474 175.321 174.900 -0.088 0.000 1.310 204 G CA -0.382 44.704 45.100 -0.023 0.000 1.025 204 G HN 0.712 nan 8.290 nan 0.000 0.502 205 E N -1.542 118.530 120.200 -0.214 0.000 2.435 205 E HA 0.080 4.430 4.350 0.000 0.000 0.195 205 E C 0.885 177.186 176.600 -0.500 0.000 1.029 205 E CA 0.607 56.769 56.400 -0.397 0.000 0.865 205 E CB -0.086 29.265 29.700 -0.583 0.000 0.833 205 E HN 0.442 nan 8.360 nan 0.000 0.510 206 F N 0.764 120.709 119.950 -0.009 0.000 2.704 206 F HA 0.441 4.968 4.527 0.000 0.000 0.304 206 F C 0.944 176.741 175.800 -0.007 0.000 1.094 206 F CA 0.230 58.225 58.000 -0.008 0.000 1.275 206 F CB 1.710 40.700 39.000 -0.016 0.000 1.073 206 F HN 0.166 nan 8.300 nan 0.000 0.586 207 G N -0.318 108.548 108.800 0.109 0.000 2.347 207 G HA2 0.175 4.135 3.960 0.000 0.000 0.303 207 G HA3 0.175 4.135 3.960 0.000 0.000 0.303 207 G C -2.288 172.640 174.900 0.046 0.000 1.481 207 G CA -1.084 44.056 45.100 0.067 0.000 0.914 207 G HN -0.188 nan 8.290 nan 0.000 0.638 208 D N -0.704 119.716 120.400 0.033 0.000 2.217 208 D HA 0.632 5.272 4.640 0.000 0.000 0.248 208 D C -0.325 176.013 176.300 0.064 0.000 1.008 208 D CA -0.323 53.703 54.000 0.042 0.000 0.914 208 D CB 2.353 43.175 40.800 0.038 0.000 1.182 208 D HN 0.316 nan 8.370 nan 0.000 0.451 209 V N 1.716 121.672 119.914 0.070 0.000 2.577 209 V HA 0.419 4.539 4.120 0.000 0.000 0.303 209 V C -0.126 176.023 176.094 0.091 0.000 1.042 209 V CA -0.591 61.761 62.300 0.087 0.000 0.872 209 V CB 1.559 33.430 31.823 0.080 0.000 0.998 209 V HN 0.414 nan 8.190 nan 0.000 0.423 210 M N 4.626 124.287 119.600 0.101 0.000 2.664 210 M HA 0.635 5.115 4.480 0.000 0.000 0.314 210 M C -1.017 175.326 176.300 0.071 0.000 1.200 210 M CA -0.942 54.406 55.300 0.080 0.000 0.916 210 M CB 2.225 34.868 32.600 0.072 0.000 1.717 210 M HN 0.475 nan 8.290 nan 0.000 0.470 211 L N 0.845 122.086 121.223 0.030 0.000 2.334 211 L HA 0.901 5.241 4.340 0.000 0.000 0.277 211 L C -0.208 176.630 176.870 -0.054 0.000 1.075 211 L CA 0.437 55.250 54.840 -0.045 0.000 0.804 211 L CB 1.354 43.334 42.059 -0.132 0.000 1.174 211 L HN 0.760 nan 8.230 nan 0.000 0.438 212 G N 2.084 110.841 108.800 -0.072 0.000 2.766 212 G HA2 0.393 4.353 3.960 0.000 0.000 0.288 212 G HA3 0.393 4.353 3.960 0.000 0.000 0.288 212 G C -1.984 172.894 174.900 -0.036 0.000 1.408 212 G CA -0.411 44.667 45.100 -0.036 0.000 0.852 212 G HN 0.612 nan 8.290 nan 0.000 0.487 213 D N -0.637 119.765 120.400 0.003 0.000 2.402 213 D HA 0.259 4.899 4.640 0.000 0.000 0.252 213 D C -1.743 174.598 176.300 0.068 0.000 1.294 213 D CA -0.426 53.583 54.000 0.015 0.000 0.948 213 D CB 1.648 42.435 40.800 -0.021 0.000 1.202 213 D HN 0.224 nan 8.370 nan 0.000 0.561 214 Y N 4.282 124.571 120.300 -0.020 0.000 2.367 214 Y HA 0.281 4.831 4.550 0.000 0.000 0.342 214 Y C 0.987 176.886 175.900 -0.001 0.000 0.979 214 Y CA -0.276 57.820 58.100 -0.008 0.000 1.161 214 Y CB 0.486 38.949 38.460 0.005 0.000 1.155 214 Y HN 0.470 nan 8.280 nan 0.000 0.503 215 R N 4.048 124.253 120.500 -0.491 0.000 3.741 215 R HA -0.253 4.087 4.340 0.000 0.000 0.292 215 R C 0.932 177.145 176.300 -0.145 0.000 1.176 215 R CA 1.048 56.926 56.100 -0.370 0.000 0.794 215 R CB -2.011 27.994 30.300 -0.492 0.000 1.213 215 R HN 1.312 nan 8.270 nan 0.000 0.494 216 G N -1.220 107.530 108.800 -0.083 0.000 2.179 216 G HA2 -0.261 3.699 3.960 0.000 0.000 0.220 216 G HA3 -0.261 3.699 3.960 0.000 0.000 0.220 216 G C -0.125 174.771 174.900 -0.006 0.000 0.990 216 G CA 0.133 45.211 45.100 -0.036 0.000 0.646 216 G HN 0.468 nan 8.290 nan 0.000 0.517 217 N N -0.227 118.485 118.700 0.020 0.000 2.380 217 N HA 0.597 5.337 4.740 0.000 0.000 0.290 217 N C -0.482 175.048 175.510 0.033 0.000 1.236 217 N CA -0.922 52.151 53.050 0.038 0.000 0.780 217 N CB 1.128 39.656 38.487 0.068 0.000 1.438 217 N HN 0.188 nan 8.380 nan 0.000 0.491 218 K N 0.644 121.049 120.400 0.008 0.000 2.298 218 K HA 0.470 4.791 4.320 0.000 0.000 0.280 218 K C -0.543 176.074 176.600 0.029 0.000 1.032 218 K CA -0.446 55.802 56.287 -0.066 0.000 0.958 218 K CB 0.512 32.910 32.500 -0.170 0.000 0.978 218 K HN 0.380 nan 8.250 nan 0.000 0.472 219 V N -1.785 118.133 119.914 0.008 0.000 3.188 219 V HA 0.826 4.946 4.120 0.000 0.000 0.305 219 V C -1.227 174.929 176.094 0.103 0.000 1.232 219 V CA -1.326 61.032 62.300 0.095 0.000 1.043 219 V CB 1.816 33.688 31.823 0.082 0.000 1.068 219 V HN 0.776 nan 8.190 nan 0.000 0.439 220 A N 1.314 124.225 122.820 0.151 0.000 2.317 220 A HA 0.889 5.209 4.320 0.000 0.000 0.327 220 A C -0.641 177.008 177.584 0.108 0.000 1.178 220 A CA -0.703 51.428 52.037 0.156 0.000 0.817 220 A CB 1.532 20.642 19.000 0.182 0.000 1.189 220 A HN 1.555 nan 8.150 nan 0.000 0.489 221 V N 2.971 122.951 119.914 0.111 0.000 2.350 221 V HA 0.417 4.537 4.120 0.000 0.000 0.285 221 V C 0.086 176.288 176.094 0.181 0.000 1.014 221 V CA -0.579 61.804 62.300 0.139 0.000 0.831 221 V CB 1.118 33.008 31.823 0.111 0.000 1.000 221 V HN 0.945 nan 8.190 nan 0.000 0.433 222 K N 4.013 124.519 120.400 0.177 0.000 2.156 222 K HA 0.816 5.136 4.320 0.000 0.000 0.254 222 K C -0.582 176.072 176.600 0.091 0.000 0.950 222 K CA -0.426 55.940 56.287 0.130 0.000 0.849 222 K CB 1.840 34.396 32.500 0.093 0.000 1.100 222 K HN 0.931 nan 8.250 nan 0.000 0.434 223 C N 1.677 120.975 119.300 -0.005 0.000 2.889 223 C HA 0.730 5.190 4.460 0.000 0.000 0.307 223 C C -0.653 174.308 174.990 -0.048 0.000 1.251 223 C CA -1.121 57.794 59.018 -0.171 0.000 1.593 223 C CB -0.016 27.503 27.740 -0.369 0.000 2.104 223 C HN 0.783 nan 8.230 nan 0.000 0.476 224 I N 2.526 123.072 120.570 -0.039 0.000 2.382 224 I HA 0.359 4.529 4.170 0.000 0.000 0.286 224 I C 0.240 176.381 176.117 0.039 0.000 1.002 224 I CA -0.289 61.035 61.300 0.041 0.000 1.135 224 I CB 1.326 39.382 38.000 0.093 0.000 1.288 224 I HN 0.674 nan 8.210 nan 0.000 0.448 225 K N 5.123 125.562 120.400 0.065 0.000 2.219 225 K HA 0.211 4.531 4.320 0.000 0.000 0.258 225 K C 0.340 177.007 176.600 0.112 0.000 1.008 225 K CA -0.327 55.999 56.287 0.066 0.000 0.928 225 K CB 0.201 32.723 32.500 0.037 0.000 0.983 225 K HN 0.584 nan 8.250 nan 0.000 0.484 226 N N 1.859 120.637 118.700 0.129 0.000 2.727 226 N HA -0.205 4.535 4.740 0.000 0.000 0.249 226 N C -0.952 174.710 175.510 0.254 0.000 1.048 226 N CA 0.971 54.133 53.050 0.187 0.000 0.714 226 N CB -0.841 37.702 38.487 0.094 0.000 0.959 226 N HN 0.621 nan 8.380 nan 0.000 0.544 227 D N -0.617 119.911 120.400 0.212 0.000 2.943 227 D HA 0.534 5.174 4.640 0.000 0.000 0.347 227 D C 1.096 177.437 176.300 0.069 0.000 1.305 227 D CA 0.094 54.180 54.000 0.144 0.000 0.870 227 D CB 0.197 41.054 40.800 0.095 0.000 1.081 227 D HN 0.283 nan 8.370 nan 0.000 0.492 228 A N 0.060 122.926 122.820 0.077 0.000 1.986 228 A HA -0.167 4.153 4.320 0.000 0.000 0.220 228 A C 2.014 179.410 177.584 -0.313 0.000 1.171 228 A CA 1.681 53.576 52.037 -0.236 0.000 0.640 228 A CB -0.273 18.341 19.000 -0.643 0.000 0.811 228 A HN 0.397 nan 8.150 nan 0.000 0.451 229 T N -1.620 112.798 114.554 -0.226 0.000 3.065 229 T HA 0.394 4.744 4.350 0.000 0.000 0.252 229 T C 1.176 175.779 174.700 -0.163 0.000 1.099 229 T CA 1.120 63.023 62.100 -0.327 0.000 1.063 229 T CB 0.045 68.754 68.868 -0.264 0.000 0.948 229 T HN 1.527 nan 8.240 nan 0.000 0.506 230 A N 0.751 123.541 122.820 -0.051 0.000 3.021 230 A HA -0.289 4.031 4.320 0.000 0.000 0.257 230 A C 1.420 179.075 177.584 0.119 0.000 1.277 230 A CA 1.501 53.572 52.037 0.057 0.000 1.012 230 A CB -2.344 16.681 19.000 0.041 0.000 1.147 230 A HN 0.532 nan 8.150 nan 0.000 0.861 231 Q N -0.963 118.873 119.800 0.060 0.000 2.020 231 Q HA -0.037 4.303 4.340 0.000 0.000 0.202 231 Q C 2.645 178.678 176.000 0.055 0.000 0.982 231 Q CA 2.071 57.908 55.803 0.057 0.000 0.838 231 Q CB -0.285 28.484 28.738 0.053 0.000 0.899 231 Q HN 1.273 nan 8.270 nan 0.000 0.423 232 A N 0.671 123.531 122.820 0.066 0.000 1.892 232 A HA -0.245 4.075 4.320 0.000 0.000 0.218 232 A C 1.881 179.493 177.584 0.047 0.000 1.188 232 A CA 1.604 53.667 52.037 0.044 0.000 0.631 232 A CB -0.959 18.079 19.000 0.063 0.000 0.822 232 A HN 0.500 nan 8.150 nan 0.000 0.447 233 F N 0.411 120.341 119.950 -0.032 0.000 2.069 233 F HA -0.174 4.353 4.527 0.000 0.000 0.298 233 F C 1.844 177.625 175.800 -0.031 0.000 1.113 233 F CA 1.635 59.604 58.000 -0.052 0.000 1.214 233 F CB -0.402 38.554 39.000 -0.073 0.000 0.978 233 F HN 0.131 nan 8.300 nan 0.000 0.474 234 L N 0.758 121.889 121.223 -0.154 0.000 1.989 234 L HA -0.164 4.176 4.340 0.000 0.000 0.211 234 L C 2.837 179.627 176.870 -0.134 0.000 1.071 234 L CA 1.941 56.692 54.840 -0.149 0.000 0.749 234 L CB -2.274 39.813 42.059 0.047 0.000 0.890 234 L HN 0.307 nan 8.230 nan 0.000 0.431 235 A N -0.531 122.237 122.820 -0.088 0.000 1.852 235 A HA -0.316 4.004 4.320 0.000 0.000 0.217 235 A C 2.353 179.861 177.584 -0.127 0.000 1.215 235 A CA 2.163 54.150 52.037 -0.083 0.000 0.641 235 A CB -0.920 18.044 19.000 -0.060 0.000 0.838 235 A HN 0.487 nan 8.150 nan 0.000 0.450 236 E N -0.642 119.472 120.200 -0.144 0.000 2.097 236 E HA -0.174 4.176 4.350 0.000 0.000 0.196 236 E C 2.134 178.608 176.600 -0.211 0.000 1.000 236 E CA 1.173 57.486 56.400 -0.146 0.000 0.804 236 E CB -0.257 29.375 29.700 -0.113 0.000 0.740 236 E HN 0.577 nan 8.360 nan 0.000 0.454 237 A N 0.087 122.705 122.820 -0.337 0.000 1.969 237 A HA -0.114 4.206 4.320 0.000 0.000 0.218 237 A C 2.286 179.783 177.584 -0.146 0.000 1.169 237 A CA 1.512 53.326 52.037 -0.371 0.000 0.635 237 A CB -0.259 18.263 19.000 -0.798 0.000 0.810 237 A HN 0.230 nan 8.150 nan 0.000 0.445 238 S N -0.028 115.625 115.700 -0.079 0.000 2.338 238 S HA -0.129 4.341 4.470 0.000 0.000 0.218 238 S C 1.937 176.418 174.600 -0.199 0.000 1.032 238 S CA 1.478 59.613 58.200 -0.108 0.000 0.999 238 S CB -0.732 62.408 63.200 -0.101 0.000 0.905 238 S HN 0.385 nan 8.310 nan 0.000 0.439 239 V N 2.586 122.377 119.914 -0.206 0.000 2.324 239 V HA -0.272 3.848 4.120 0.000 0.000 0.250 239 V C 2.280 178.126 176.094 -0.413 0.000 1.060 239 V CA 1.882 64.001 62.300 -0.302 0.000 1.042 239 V CB -0.922 30.700 31.823 -0.335 0.000 0.650 239 V HN 0.453 nan 8.190 nan 0.000 0.450 240 M N 0.954 120.309 119.600 -0.407 0.000 2.279 240 M HA -0.145 4.335 4.480 0.000 0.000 0.264 240 M C 2.271 178.242 176.300 -0.547 0.000 1.062 240 M CA 2.102 57.108 55.300 -0.490 0.000 1.099 240 M CB -0.822 31.537 32.600 -0.400 0.000 1.394 240 M HN 0.704 nan 8.290 nan 0.000 0.426 241 T N -2.405 111.788 114.554 -0.602 0.000 3.113 241 T HA -0.080 4.270 4.350 0.000 0.000 0.263 241 T C 1.411 175.955 174.700 -0.259 0.000 1.143 241 T CA 0.812 62.452 62.100 -0.767 0.000 1.090 241 T CB -0.119 68.280 68.868 -0.782 0.000 0.922 241 T HN 0.517 nan 8.240 nan 0.000 0.521 242 Q N -0.008 119.657 119.800 -0.226 0.000 2.350 242 Q HA 0.387 4.727 4.340 0.000 0.000 0.225 242 Q C 0.167 176.140 176.000 -0.044 0.000 0.878 242 Q CA -0.029 55.733 55.803 -0.068 0.000 0.935 242 Q CB 0.488 29.225 28.738 -0.002 0.000 1.099 242 Q HN 0.501 nan 8.270 nan 0.000 0.527 243 L N 1.354 122.456 121.223 -0.202 0.000 2.312 243 L HA 0.521 4.861 4.340 0.000 0.000 0.281 243 L C -0.177 176.639 176.870 -0.090 0.000 1.070 243 L CA -0.643 54.117 54.840 -0.134 0.000 0.805 243 L CB 0.840 42.612 42.059 -0.478 0.000 1.174 243 L HN -0.108 nan 8.230 nan 0.000 0.434 244 R N 2.920 123.404 120.500 -0.027 0.000 2.772 244 R HA 0.428 4.768 4.340 0.000 0.000 0.288 244 R C -1.575 174.489 176.300 -0.394 0.000 1.365 244 R CA -0.357 55.669 56.100 -0.123 0.000 1.023 244 R CB 0.316 30.628 30.300 0.020 0.000 1.261 244 R HN 0.714 nan 8.270 nan 0.000 0.422 245 H N 1.425 120.175 119.070 -0.535 0.000 3.094 245 H HA 0.160 4.716 4.556 0.000 0.000 0.335 245 H C -0.188 174.957 175.328 -0.306 0.000 1.254 245 H CA 0.334 56.026 56.048 -0.594 0.000 1.240 245 H CB 1.932 31.009 29.762 -1.142 0.000 1.936 245 H HN 0.512 nan 8.280 nan 0.000 0.536 246 S N 1.881 117.221 115.700 -0.600 0.000 2.469 246 S HA -0.069 4.401 4.470 0.000 0.000 0.238 246 S C 0.589 175.193 174.600 0.008 0.000 0.998 246 S CA 0.899 58.952 58.200 -0.245 0.000 0.957 246 S CB 0.026 63.054 63.200 -0.286 0.000 0.764 246 S HN 0.582 nan 8.310 nan 0.000 0.514 247 N N 0.932 119.834 118.700 0.337 0.000 2.338 247 N HA 0.378 5.118 4.740 0.000 0.000 0.251 247 N C -1.040 174.526 175.510 0.093 0.000 1.199 247 N CA 0.026 53.176 53.050 0.167 0.000 0.879 247 N CB 0.821 39.399 38.487 0.151 0.000 1.159 247 N HN 0.403 nan 8.380 nan 0.000 0.514 248 L N 1.073 122.350 121.223 0.090 0.000 2.381 248 L HA 0.428 4.768 4.340 0.000 0.000 0.274 248 L C 0.026 176.962 176.870 0.111 0.000 0.988 248 L CA -0.952 53.971 54.840 0.138 0.000 0.824 248 L CB 2.749 44.800 42.059 -0.014 0.000 1.263 248 L HN -0.260 nan 8.230 nan 0.000 0.410 249 V N 2.596 122.638 119.914 0.213 0.000 2.509 249 V HA -0.099 4.021 4.120 0.000 0.000 0.297 249 V C 0.455 176.602 176.094 0.089 0.000 1.014 249 V CA 0.186 62.566 62.300 0.132 0.000 1.127 249 V CB 0.761 32.670 31.823 0.143 0.000 0.925 249 V HN 0.734 nan 8.190 nan 0.000 0.480 250 Q N 4.084 123.899 119.800 0.024 0.000 2.304 250 Q HA 0.370 4.710 4.340 0.000 0.000 0.260 250 Q C -0.692 175.309 176.000 0.002 0.000 0.965 250 Q CA -0.211 55.587 55.803 -0.008 0.000 0.898 250 Q CB 1.258 29.998 28.738 0.004 0.000 1.196 250 Q HN 0.668 nan 8.270 nan 0.000 0.402 251 L N 4.460 125.653 121.223 -0.050 0.000 2.417 251 L HA 0.231 4.571 4.340 0.000 0.000 0.268 251 L C -0.445 176.486 176.870 0.102 0.000 1.158 251 L CA 0.600 55.403 54.840 -0.062 0.000 0.819 251 L CB 0.530 42.409 42.059 -0.300 0.000 1.112 251 L HN 0.980 nan 8.230 nan 0.000 0.458 252 L N 3.268 124.561 121.223 0.118 0.000 2.766 252 L HA 0.569 4.909 4.340 0.000 0.000 0.241 252 L C 0.709 177.697 176.870 0.195 0.000 1.080 252 L CA 0.314 55.245 54.840 0.152 0.000 0.909 252 L CB 0.480 42.551 42.059 0.020 0.000 1.277 252 L HN 0.834 nan 8.230 nan 0.000 0.510 253 G N -0.536 108.354 108.800 0.150 0.000 2.328 253 G HA2 0.433 4.393 3.960 0.000 0.000 0.295 253 G HA3 0.433 4.393 3.960 0.000 0.000 0.295 253 G C -2.089 172.838 174.900 0.046 0.000 1.413 253 G CA -0.482 44.717 45.100 0.165 0.000 0.817 253 G HN -0.295 nan 8.290 nan 0.000 0.546 254 V N 0.362 120.303 119.914 0.045 0.000 2.769 254 V HA 0.704 4.824 4.120 0.000 0.000 0.312 254 V C -0.269 175.852 176.094 0.045 0.000 1.061 254 V CA -0.708 61.576 62.300 -0.027 0.000 0.931 254 V CB 1.861 33.480 31.823 -0.340 0.000 1.010 254 V HN 0.658 nan 8.190 nan 0.000 0.433 255 I N 3.475 124.113 120.570 0.114 0.000 2.447 255 I HA 0.464 4.634 4.170 0.000 0.000 0.287 255 I C -0.934 175.238 176.117 0.091 0.000 1.023 255 I CA -0.706 60.654 61.300 0.099 0.000 1.083 255 I CB 2.093 40.140 38.000 0.079 0.000 1.245 255 I HN 0.239 nan 8.210 nan 0.000 0.434 256 V N 5.908 125.860 119.914 0.062 0.000 2.276 256 V HA 0.211 4.331 4.120 0.000 0.000 0.268 256 V C 0.152 176.267 176.094 0.035 0.000 1.032 256 V CA -0.676 61.636 62.300 0.020 0.000 0.810 256 V CB 0.755 32.612 31.823 0.058 0.000 1.060 256 V HN 0.709 nan 8.190 nan 0.000 0.446 257 E N 2.127 122.352 120.200 0.043 0.000 2.413 257 E HA -0.020 4.330 4.350 0.000 0.000 0.263 257 E C 1.114 177.736 176.600 0.036 0.000 1.015 257 E CA 0.087 56.513 56.400 0.043 0.000 0.916 257 E CB 1.235 30.974 29.700 0.065 0.000 0.947 257 E HN 0.728 nan 8.360 nan 0.000 0.440 258 E N 3.327 123.546 120.200 0.033 0.000 2.114 258 E HA -0.289 4.061 4.350 0.000 0.000 0.199 258 E C 0.920 177.544 176.600 0.040 0.000 1.008 258 E CA 1.502 57.923 56.400 0.035 0.000 0.810 258 E CB 0.138 29.853 29.700 0.025 0.000 0.739 258 E HN 0.330 nan 8.360 nan 0.000 0.456 259 K N -1.054 119.368 120.400 0.037 0.000 2.574 259 K HA -0.020 4.301 4.320 0.000 0.000 0.193 259 K C 0.873 177.496 176.600 0.039 0.000 1.035 259 K CA 0.480 56.790 56.287 0.038 0.000 0.982 259 K CB 0.168 32.697 32.500 0.049 0.000 0.795 259 K HN 0.405 nan 8.250 nan 0.000 0.491 260 G N 0.700 109.519 108.800 0.033 0.000 2.134 260 G HA2 -0.196 3.765 3.960 0.000 0.000 0.209 260 G HA3 -0.196 3.765 3.960 0.000 0.000 0.209 260 G C 0.213 175.091 174.900 -0.037 0.000 0.993 260 G CA -0.343 44.762 45.100 0.008 0.000 0.669 260 G HN 0.438 nan 8.290 nan 0.000 0.519 261 G N -0.039 108.763 108.800 0.003 0.000 2.355 261 G HA2 0.588 4.549 3.960 0.000 0.000 0.276 261 G HA3 0.588 4.549 3.960 0.000 0.000 0.276 261 G C 0.058 174.886 174.900 -0.119 0.000 1.198 261 G CA -0.461 44.648 45.100 0.016 0.000 0.876 261 G HN 0.680 nan 8.290 nan 0.000 0.478 262 L N 2.476 123.409 121.223 -0.483 0.000 2.298 262 L HA 0.462 4.802 4.340 0.000 0.000 0.284 262 L C -1.084 175.296 176.870 -0.815 0.000 1.013 262 L CA -0.812 53.503 54.840 -0.875 0.000 0.824 262 L CB 1.195 42.395 42.059 -1.432 0.000 1.221 262 L HN 0.452 nan 8.230 nan 0.000 0.418 263 Y N 3.152 123.280 120.300 -0.287 0.000 2.512 263 Y HA 0.577 5.127 4.550 0.000 0.000 0.348 263 Y C -0.169 175.839 175.900 0.179 0.000 0.990 263 Y CA -0.714 57.382 58.100 -0.007 0.000 1.033 263 Y CB 2.419 40.865 38.460 -0.023 0.000 1.259 263 Y HN 0.342 nan 8.280 nan 0.000 0.461 264 I N 3.398 124.151 120.570 0.304 0.000 2.382 264 I HA 0.383 4.553 4.170 0.000 0.000 0.286 264 I C -1.050 175.133 176.117 0.109 0.000 1.002 264 I CA -0.891 60.507 61.300 0.164 0.000 1.135 264 I CB 1.270 39.328 38.000 0.095 0.000 1.288 264 I HN 0.247 nan 8.210 nan 0.000 0.448 265 V N 5.478 125.424 119.914 0.053 0.000 2.407 265 V HA 0.501 4.621 4.120 0.000 0.000 0.278 265 V C 0.492 176.598 176.094 0.020 0.000 1.037 265 V CA -0.247 62.067 62.300 0.023 0.000 0.900 265 V CB 1.312 33.099 31.823 -0.060 0.000 0.983 265 V HN 0.885 nan 8.190 nan 0.000 0.459 266 T N 0.925 115.507 114.554 0.047 0.000 2.831 266 T HA 0.601 4.951 4.350 0.000 0.000 0.287 266 T C -0.346 174.401 174.700 0.077 0.000 1.070 266 T CA -0.922 61.210 62.100 0.053 0.000 1.010 266 T CB 1.773 70.677 68.868 0.060 0.000 1.264 266 T HN 0.787 nan 8.240 nan 0.000 0.532 267 E N 0.309 120.553 120.200 0.073 0.000 2.404 267 E HA 0.162 4.513 4.350 0.000 0.000 0.261 267 E C -1.086 175.595 176.600 0.134 0.000 1.074 267 E CA -0.847 55.609 56.400 0.093 0.000 0.917 267 E CB 0.263 29.997 29.700 0.057 0.000 0.965 267 E HN 0.593 nan 8.360 nan 0.000 0.433 268 Y N 2.918 123.230 120.300 0.019 0.000 2.359 268 Y HA 0.157 4.707 4.550 0.000 0.000 0.330 268 Y C -0.448 175.454 175.900 0.003 0.000 1.143 268 Y CA -0.797 57.313 58.100 0.016 0.000 1.318 268 Y CB 0.889 39.362 38.460 0.022 0.000 1.234 268 Y HN 0.471 nan 8.280 nan 0.000 0.522 269 M N 7.458 126.701 119.600 -0.594 0.000 2.131 269 M HA 0.316 4.796 4.480 0.000 0.000 0.345 269 M C 0.982 176.776 176.300 -0.843 0.000 1.060 269 M CA -0.495 54.482 55.300 -0.539 0.000 1.011 269 M CB 0.196 32.627 32.600 -0.281 0.000 1.328 269 M HN 0.927 nan 8.290 nan 0.000 0.396 270 A N 3.792 126.091 122.820 -0.868 0.000 1.881 270 A HA -0.189 4.131 4.320 0.000 0.000 0.219 270 A C 1.889 179.328 177.584 -0.242 0.000 1.215 270 A CA 1.768 53.474 52.037 -0.552 0.000 0.648 270 A CB -0.215 18.688 19.000 -0.163 0.000 0.832 270 A HN 0.639 nan 8.150 nan 0.000 0.455 271 K N -0.297 119.995 120.400 -0.181 0.000 2.442 271 K HA 0.125 4.445 4.320 0.000 0.000 0.198 271 K C 1.336 177.907 176.600 -0.047 0.000 1.042 271 K CA 0.788 57.036 56.287 -0.066 0.000 0.958 271 K CB -1.493 30.917 32.500 -0.150 0.000 0.766 271 K HN 1.019 nan 8.250 nan 0.000 0.474 272 G N 1.031 109.754 108.800 -0.129 0.000 2.598 272 G HA2 -0.309 3.651 3.960 0.000 0.000 0.244 272 G HA3 -0.309 3.651 3.960 0.000 0.000 0.244 272 G C -0.167 174.692 174.900 -0.069 0.000 1.302 272 G CA 0.018 45.070 45.100 -0.080 0.000 0.903 272 G HN 0.331 nan 8.290 nan 0.000 0.575 273 S N -0.939 114.743 115.700 -0.029 0.000 2.558 273 S HA 0.165 4.635 4.470 0.000 0.000 0.287 273 S C 1.692 176.290 174.600 -0.003 0.000 1.321 273 S CA 0.597 58.782 58.200 -0.026 0.000 1.048 273 S CB 0.728 63.929 63.200 0.003 0.000 0.844 273 S HN 1.884 nan 8.310 nan 0.000 0.512 274 L N 6.586 127.787 121.223 -0.036 0.000 2.141 274 L HA 0.041 4.381 4.340 0.000 0.000 0.209 274 L C 2.121 179.046 176.870 0.091 0.000 1.094 274 L CA 1.567 56.400 54.840 -0.012 0.000 0.763 274 L CB -0.777 41.228 42.059 -0.090 0.000 0.908 274 L HN 0.673 nan 8.230 nan 0.000 0.437 275 V N 0.267 120.225 119.914 0.073 0.000 2.233 275 V HA -0.337 3.783 4.120 0.000 0.000 0.247 275 V C 2.338 178.501 176.094 0.116 0.000 1.050 275 V CA 2.143 64.503 62.300 0.100 0.000 1.010 275 V CB -0.857 31.025 31.823 0.098 0.000 0.637 275 V HN 0.469 nan 8.190 nan 0.000 0.444 276 D N -0.726 119.738 120.400 0.106 0.000 2.103 276 D HA -0.268 4.372 4.640 0.000 0.000 0.190 276 D C 2.007 178.390 176.300 0.140 0.000 0.997 276 D CA 2.024 56.088 54.000 0.107 0.000 0.833 276 D CB -0.652 40.204 40.800 0.093 0.000 0.961 276 D HN 0.564 nan 8.370 nan 0.000 0.447 277 Y N 1.091 121.423 120.300 0.053 0.000 2.446 277 Y HA -0.164 4.386 4.550 0.000 0.000 0.287 277 Y C 2.038 178.023 175.900 0.142 0.000 1.159 277 Y CA 0.987 59.139 58.100 0.087 0.000 1.297 277 Y CB -0.113 38.395 38.460 0.079 0.000 0.974 277 Y HN -0.029 nan 8.280 nan 0.000 0.557 278 L N -1.648 119.674 121.223 0.166 0.000 2.265 278 L HA 0.025 4.365 4.340 0.000 0.000 0.195 278 L C 2.339 179.324 176.870 0.191 0.000 1.083 278 L CA 0.320 55.254 54.840 0.157 0.000 0.798 278 L CB -0.411 41.713 42.059 0.107 0.000 0.989 278 L HN -0.074 nan 8.230 nan 0.000 0.472 279 R N 0.800 121.389 120.500 0.149 0.000 2.162 279 R HA -0.112 4.228 4.340 0.000 0.000 0.153 279 R C 1.178 177.508 176.300 0.051 0.000 0.733 279 R CA 1.338 57.509 56.100 0.118 0.000 1.357 279 R CB -0.873 29.484 30.300 0.094 0.000 0.576 279 R HN 0.308 nan 8.270 nan 0.000 0.609 280 S N 1.534 117.254 115.700 0.033 0.000 3.570 280 S HA 0.086 4.556 4.470 0.000 0.000 0.259 280 S C 0.587 175.172 174.600 -0.024 0.000 1.150 280 S CA 0.138 58.340 58.200 0.004 0.000 1.139 280 S CB 0.240 63.450 63.200 0.017 0.000 1.624 280 S HN 0.327 nan 8.310 nan 0.000 0.525 281 R N 0.658 121.119 120.500 -0.066 0.000 2.424 281 R HA 0.187 4.527 4.340 0.000 0.000 0.175 281 R C 0.541 176.744 176.300 -0.162 0.000 0.929 281 R CA 0.610 56.624 56.100 -0.143 0.000 1.790 281 R CB 0.659 30.783 30.300 -0.294 0.000 1.653 281 R HN 0.849 nan 8.270 nan 0.000 0.487 282 G N 2.133 110.854 108.800 -0.132 0.000 2.329 282 G HA2 -0.090 3.870 3.960 0.000 0.000 0.234 282 G HA3 -0.090 3.870 3.960 0.000 0.000 0.234 282 G C -0.731 174.076 174.900 -0.156 0.000 2.693 282 G CA -0.683 44.336 45.100 -0.136 0.000 1.036 282 G HN 0.031 nan 8.290 nan 0.000 0.602 283 R N 0.929 121.253 120.500 -0.293 0.000 2.623 283 R HA 0.420 4.760 4.340 0.000 0.000 0.271 283 R C 1.396 177.500 176.300 -0.326 0.000 1.043 283 R CA 0.919 56.665 56.100 -0.590 0.000 1.083 283 R CB 0.164 29.967 30.300 -0.828 0.000 0.974 283 R HN 0.808 nan 8.270 nan 0.000 0.436 284 S N 1.149 116.704 115.700 -0.242 0.000 3.017 284 S HA -0.154 4.316 4.470 0.000 0.000 0.283 284 S C 0.829 175.387 174.600 -0.069 0.000 1.304 284 S CA 1.019 59.155 58.200 -0.106 0.000 1.224 284 S CB -0.830 62.294 63.200 -0.126 0.000 1.480 284 S HN 0.579 nan 8.310 nan 0.000 0.698 285 V N -0.384 119.487 119.914 -0.072 0.000 3.644 285 V HA 0.200 4.320 4.120 0.000 0.000 0.267 285 V C 0.145 176.217 176.094 -0.037 0.000 1.277 285 V CA 0.895 63.162 62.300 -0.055 0.000 1.096 285 V CB 0.009 31.791 31.823 -0.068 0.000 0.828 285 V HN 0.511 nan 8.190 nan 0.000 0.446 286 L N -0.157 121.053 121.223 -0.022 0.000 2.470 286 L HA 0.861 5.201 4.340 0.000 0.000 0.253 286 L C 0.221 177.086 176.870 -0.009 0.000 1.163 286 L CA -0.660 54.164 54.840 -0.027 0.000 0.932 286 L CB 0.087 42.118 42.059 -0.047 0.000 1.213 286 L HN -0.040 nan 8.230 nan 0.000 0.485 287 G N 0.208 109.002 108.800 -0.010 0.000 2.580 287 G HA2 0.448 4.408 3.960 0.000 0.000 0.278 287 G HA3 0.448 4.408 3.960 0.000 0.000 0.278 287 G C 0.864 175.769 174.900 0.009 0.000 1.212 287 G CA -0.160 44.945 45.100 0.009 0.000 0.939 287 G HN 0.754 nan 8.290 nan 0.000 0.513 288 G N 0.255 109.094 108.800 0.066 0.000 2.900 288 G HA2 -0.442 3.518 3.960 0.000 0.000 0.255 288 G HA3 -0.442 3.518 3.960 0.000 0.000 0.255 288 G C 1.377 176.441 174.900 0.272 0.000 1.105 288 G CA 1.807 47.043 45.100 0.228 0.000 0.735 288 G HN 0.632 nan 8.290 nan 0.000 0.652 289 D N -0.392 120.162 120.400 0.256 0.000 2.160 289 D HA -0.209 4.432 4.640 0.000 0.000 0.189 289 D C 2.463 178.752 176.300 -0.019 0.000 1.003 289 D CA 1.708 55.806 54.000 0.164 0.000 0.846 289 D CB -0.748 40.117 40.800 0.108 0.000 0.949 289 D HN 0.385 nan 8.370 nan 0.000 0.446 290 C N 0.881 120.120 119.300 -0.102 0.000 2.413 290 C HA -0.138 4.322 4.460 0.000 0.000 0.278 290 C C 3.053 177.759 174.990 -0.473 0.000 1.224 290 C CA 0.477 59.316 59.018 -0.298 0.000 1.732 290 C CB -1.275 26.289 27.740 -0.294 0.000 2.050 290 C HN 0.316 nan 8.230 nan 0.000 0.463 291 L N 0.408 121.394 121.223 -0.395 0.000 2.013 291 L HA -0.180 4.160 4.340 0.000 0.000 0.212 291 L C 2.528 179.280 176.870 -0.196 0.000 1.073 291 L CA 1.524 56.093 54.840 -0.451 0.000 0.753 291 L CB -0.935 40.697 42.059 -0.712 0.000 0.890 291 L HN 0.406 nan 8.230 nan 0.000 0.432 292 L N -0.142 121.049 121.223 -0.054 0.000 2.191 292 L HA -0.179 4.161 4.340 0.000 0.000 0.212 292 L C 2.308 179.192 176.870 0.023 0.000 1.103 292 L CA 1.683 56.540 54.840 0.028 0.000 0.769 292 L CB -0.416 41.529 42.059 -0.190 0.000 0.908 292 L HN 0.026 nan 8.230 nan 0.000 0.438 293 K N -1.077 119.309 120.400 -0.023 0.000 2.167 293 K HA 0.020 4.340 4.320 0.000 0.000 0.203 293 K C 1.921 178.675 176.600 0.256 0.000 1.052 293 K CA 1.367 57.692 56.287 0.064 0.000 0.956 293 K CB -0.405 32.102 32.500 0.012 0.000 0.735 293 K HN 0.342 nan 8.250 nan 0.000 0.451 294 F N 0.131 120.092 119.950 0.017 0.000 2.259 294 F HA -0.144 4.383 4.527 0.000 0.000 0.298 294 F C 2.094 177.930 175.800 0.060 0.000 1.088 294 F CA 0.166 58.176 58.000 0.016 0.000 1.358 294 F CB 0.099 39.091 39.000 -0.014 0.000 1.040 294 F HN -0.030 nan 8.300 nan 0.000 0.505 295 S N 1.048 116.921 115.700 0.289 0.000 2.356 295 S HA -0.168 4.302 4.470 0.000 0.000 0.223 295 S C 1.967 176.754 174.600 0.311 0.000 1.032 295 S CA 1.055 59.426 58.200 0.285 0.000 1.005 295 S CB -0.526 62.842 63.200 0.280 0.000 0.867 295 S HN 0.249 nan 8.310 nan 0.000 0.449 296 L N 1.384 122.740 121.223 0.221 0.000 2.046 296 L HA -0.165 4.175 4.340 0.000 0.000 0.208 296 L C 2.257 179.213 176.870 0.144 0.000 1.077 296 L CA 1.119 56.059 54.840 0.166 0.000 0.747 296 L CB -0.711 41.417 42.059 0.116 0.000 0.896 296 L HN 0.190 nan 8.230 nan 0.000 0.432 297 D N -0.084 120.409 120.400 0.154 0.000 2.103 297 D HA -0.178 4.462 4.640 0.000 0.000 0.190 297 D C 2.309 178.653 176.300 0.073 0.000 0.997 297 D CA 1.531 55.596 54.000 0.108 0.000 0.833 297 D CB -0.431 40.422 40.800 0.087 0.000 0.961 297 D HN 0.078 nan 8.370 nan 0.000 0.447 298 V N 0.614 120.591 119.914 0.105 0.000 2.392 298 V HA -0.280 3.840 4.120 0.000 0.000 0.249 298 V C 2.750 178.860 176.094 0.028 0.000 1.059 298 V CA 1.479 63.835 62.300 0.094 0.000 1.051 298 V CB -0.644 31.308 31.823 0.215 0.000 0.658 298 V HN 0.349 nan 8.190 nan 0.000 0.455 299 C N 0.301 119.651 119.300 0.084 0.000 2.432 299 C HA -0.153 4.307 4.460 0.000 0.000 0.277 299 C C 2.775 177.641 174.990 -0.206 0.000 1.249 299 C CA 1.394 60.306 59.018 -0.176 0.000 1.725 299 C CB -1.014 26.699 27.740 -0.045 0.000 2.028 299 C HN 0.639 nan 8.230 nan 0.000 0.477 300 E N 0.375 120.532 120.200 -0.073 0.000 2.153 300 E HA -0.164 4.186 4.350 0.000 0.000 0.194 300 E C 2.311 178.751 176.600 -0.267 0.000 0.988 300 E CA 1.233 57.595 56.400 -0.064 0.000 0.811 300 E CB -0.249 29.502 29.700 0.084 0.000 0.746 300 E HN 0.771 nan 8.360 nan 0.000 0.466 301 A N 1.192 123.839 122.820 -0.289 0.000 1.898 301 A HA -0.144 4.176 4.320 0.000 0.000 0.216 301 A C 2.131 179.524 177.584 -0.319 0.000 1.181 301 A CA 1.087 52.898 52.037 -0.378 0.000 0.620 301 A CB -0.179 18.713 19.000 -0.179 0.000 0.819 301 A HN 0.094 nan 8.150 nan 0.000 0.442 302 M N -0.669 118.633 119.600 -0.496 0.000 2.254 302 M HA -0.051 4.429 4.480 0.000 0.000 0.265 302 M C 1.942 177.836 176.300 -0.677 0.000 1.066 302 M CA 1.355 56.128 55.300 -0.879 0.000 1.123 302 M CB -1.218 30.137 32.600 -2.074 0.000 1.388 302 M HN 0.674 nan 8.290 nan 0.000 0.425 303 E N -0.401 119.558 120.200 -0.402 0.000 2.072 303 E HA -0.232 4.119 4.350 0.000 0.000 0.191 303 E C 2.038 178.623 176.600 -0.026 0.000 0.985 303 E CA 1.027 57.383 56.400 -0.073 0.000 0.801 303 E CB -0.139 29.558 29.700 -0.005 0.000 0.750 303 E HN 0.462 nan 8.360 nan 0.000 0.452 304 Y N 1.237 121.417 120.300 -0.201 0.000 2.145 304 Y HA -0.217 4.333 4.550 0.000 0.000 0.286 304 Y C 1.935 177.817 175.900 -0.030 0.000 1.145 304 Y CA 1.726 59.748 58.100 -0.130 0.000 1.148 304 Y CB -0.258 38.002 38.460 -0.333 0.000 0.981 304 Y HN 0.020 nan 8.280 nan 0.000 0.507 305 L N 0.156 121.388 121.223 0.016 0.000 2.083 305 L HA -0.219 4.121 4.340 0.000 0.000 0.209 305 L C 2.578 179.472 176.870 0.039 0.000 1.083 305 L CA 1.941 56.820 54.840 0.065 0.000 0.752 305 L CB -0.622 41.531 42.059 0.158 0.000 0.899 305 L HN 0.336 nan 8.230 nan 0.000 0.433 306 E N 0.323 120.545 120.200 0.037 0.000 2.077 306 E HA -0.187 4.163 4.350 0.000 0.000 0.193 306 E C 2.151 178.741 176.600 -0.017 0.000 0.989 306 E CA 1.105 57.554 56.400 0.083 0.000 0.800 306 E CB -0.166 29.653 29.700 0.198 0.000 0.746 306 E HN 0.455 nan 8.360 nan 0.000 0.452 307 G N 0.291 109.047 108.800 -0.072 0.000 2.498 307 G HA2 -0.201 3.759 3.960 0.000 0.000 0.219 307 G HA3 -0.201 3.759 3.960 0.000 0.000 0.219 307 G C 1.229 176.017 174.900 -0.187 0.000 1.119 307 G CA 0.527 45.559 45.100 -0.114 0.000 0.766 307 G HN 0.214 nan 8.290 nan 0.000 0.552 308 N N 0.800 119.350 118.700 -0.250 0.000 2.234 308 N HA 0.038 4.778 4.740 0.000 0.000 0.227 308 N C -0.176 175.085 175.510 -0.415 0.000 1.151 308 N CA -0.186 52.698 53.050 -0.277 0.000 0.865 308 N CB 0.338 38.672 38.487 -0.255 0.000 1.066 308 N HN 0.146 nan 8.380 nan 0.000 0.515 309 N N 0.421 118.949 118.700 -0.286 0.000 2.783 309 N HA -0.181 4.560 4.740 0.000 0.000 0.247 309 N C -1.186 174.064 175.510 -0.433 0.000 1.089 309 N CA 0.904 53.762 53.050 -0.319 0.000 0.690 309 N CB -1.679 36.591 38.487 -0.362 0.000 0.991 309 N HN 0.283 nan 8.380 nan 0.000 0.552 310 F N -0.383 119.556 119.950 -0.020 0.000 2.520 310 F HA 0.520 5.047 4.527 0.000 0.000 0.322 310 F C 0.535 176.383 175.800 0.080 0.000 1.103 310 F CA -1.015 56.993 58.000 0.014 0.000 0.926 310 F CB 1.794 40.792 39.000 -0.004 0.000 1.154 310 F HN -0.270 nan 8.300 nan 0.000 0.453 311 V N 3.616 123.724 119.914 0.323 0.000 2.357 311 V HA 0.113 4.233 4.120 0.000 0.000 0.284 311 V C 0.827 177.088 176.094 0.279 0.000 1.018 311 V CA -0.550 61.923 62.300 0.289 0.000 0.841 311 V CB 1.057 33.031 31.823 0.252 0.000 0.991 311 V HN 0.867 nan 8.190 nan 0.000 0.437 312 H N 5.425 124.615 119.070 0.200 0.000 2.357 312 H HA -0.054 4.502 4.556 0.000 0.000 0.301 312 H C 1.587 176.975 175.328 0.100 0.000 1.082 312 H CA 2.106 58.240 56.048 0.144 0.000 1.342 312 H CB 0.367 30.207 29.762 0.130 0.000 1.389 312 H HN 0.741 nan 8.280 nan 0.000 0.511 313 R N -0.758 119.965 120.500 0.373 0.000 3.953 313 R HA -0.166 4.174 4.340 0.000 0.000 0.448 313 R C 0.031 176.527 176.300 0.325 0.000 1.016 313 R CA 1.358 57.652 56.100 0.324 0.000 1.398 313 R CB -1.496 28.805 30.300 0.002 0.000 2.021 313 R HN 0.401 nan 8.270 nan 0.000 0.538 314 D N 0.518 121.199 120.400 0.468 0.000 2.940 314 D HA 0.102 4.742 4.640 0.000 0.000 0.366 314 D C -0.944 175.476 176.300 0.200 0.000 1.446 314 D CA -0.336 53.830 54.000 0.277 0.000 0.780 314 D CB 0.272 41.117 40.800 0.074 0.000 1.206 314 D HN -0.059 nan 8.370 nan 0.000 0.454 315 L N 1.798 123.086 121.223 0.110 0.000 2.360 315 L HA 0.601 4.941 4.340 0.000 0.000 0.276 315 L C -0.614 176.268 176.870 0.020 0.000 1.121 315 L CA 0.410 55.189 54.840 -0.102 0.000 0.845 315 L CB 0.877 42.928 42.059 -0.013 0.000 1.143 315 L HN 0.180 nan 8.230 nan 0.000 0.452 316 A N 3.770 126.529 122.820 -0.103 0.000 2.601 316 A HA 0.697 5.017 4.320 0.000 0.000 0.291 316 A C 0.315 177.862 177.584 -0.063 0.000 1.075 316 A CA -0.132 51.806 52.037 -0.166 0.000 0.671 316 A CB 0.406 18.843 19.000 -0.939 0.000 1.277 316 A HN 0.998 nan 8.150 nan 0.000 0.417 317 A N 0.047 122.916 122.820 0.081 0.000 2.067 317 A HA -0.048 4.272 4.320 0.000 0.000 0.219 317 A C 1.932 179.507 177.584 -0.016 0.000 1.158 317 A CA 1.799 53.871 52.037 0.059 0.000 0.661 317 A CB -0.488 18.598 19.000 0.144 0.000 0.801 317 A HN 0.915 nan 8.150 nan 0.000 0.452 318 R N 0.248 120.699 120.500 -0.082 0.000 2.115 318 R HA -0.076 4.264 4.340 0.000 0.000 0.230 318 R C 0.043 176.280 176.300 -0.106 0.000 1.111 318 R CA 1.609 57.650 56.100 -0.098 0.000 0.976 318 R CB -0.246 29.943 30.300 -0.185 0.000 0.870 318 R HN 0.445 nan 8.270 nan 0.000 0.445 319 N N 0.814 119.428 118.700 -0.143 0.000 2.376 319 N HA 0.117 4.857 4.740 0.000 0.000 0.249 319 N C -1.105 174.315 175.510 -0.151 0.000 1.140 319 N CA 0.045 53.010 53.050 -0.141 0.000 0.870 319 N CB 1.487 39.887 38.487 -0.145 0.000 1.124 319 N HN -0.034 nan 8.380 nan 0.000 0.505 320 V N 1.308 121.146 119.914 -0.126 0.000 2.680 320 V HA 0.540 4.660 4.120 0.000 0.000 0.309 320 V C -0.111 175.898 176.094 -0.143 0.000 1.052 320 V CA -0.750 61.468 62.300 -0.136 0.000 0.908 320 V CB 2.708 34.456 31.823 -0.125 0.000 1.001 320 V HN 0.020 nan 8.190 nan 0.000 0.431 321 L N 3.652 124.776 121.223 -0.165 0.000 2.354 321 L HA 0.771 5.111 4.340 0.000 0.000 0.264 321 L C -0.908 175.804 176.870 -0.264 0.000 1.008 321 L CA -1.042 53.688 54.840 -0.183 0.000 0.819 321 L CB 2.263 44.233 42.059 -0.148 0.000 1.339 321 L HN 0.316 nan 8.230 nan 0.000 0.420 322 V N 0.088 119.818 119.914 -0.307 0.000 2.630 322 V HA 0.547 4.667 4.120 0.000 0.000 0.305 322 V C 0.244 176.147 176.094 -0.318 0.000 1.046 322 V CA -0.515 61.535 62.300 -0.417 0.000 0.934 322 V CB 1.734 33.168 31.823 -0.648 0.000 1.003 322 V HN 0.954 nan 8.190 nan 0.000 0.451 323 S N 1.711 117.246 115.700 -0.274 0.000 2.745 323 S HA 0.410 4.880 4.470 0.000 0.000 0.292 323 S C 0.742 175.254 174.600 -0.147 0.000 1.133 323 S CA -0.530 57.553 58.200 -0.196 0.000 0.998 323 S CB 1.435 64.555 63.200 -0.133 0.000 1.087 323 S HN 0.696 nan 8.310 nan 0.000 0.551 324 E N 0.924 121.070 120.200 -0.089 0.000 2.097 324 E HA -0.179 4.171 4.350 0.000 0.000 0.196 324 E C 0.468 177.060 176.600 -0.014 0.000 1.000 324 E CA 1.607 57.990 56.400 -0.029 0.000 0.804 324 E CB -0.216 29.493 29.700 0.015 0.000 0.740 324 E HN 0.826 nan 8.360 nan 0.000 0.454 325 D N -0.177 120.211 120.400 -0.020 0.000 2.706 325 D HA 0.001 4.642 4.640 0.000 0.000 0.236 325 D C -0.828 175.471 176.300 -0.001 0.000 1.231 325 D CA -0.260 53.740 54.000 -0.000 0.000 0.828 325 D CB -0.983 39.820 40.800 0.006 0.000 1.015 325 D HN 0.076 nan 8.370 nan 0.000 0.484 326 N N -0.692 117.989 118.700 -0.031 0.000 2.696 326 N HA -0.150 4.590 4.740 0.000 0.000 0.256 326 N C -1.209 174.302 175.510 0.002 0.000 1.031 326 N CA 0.111 53.145 53.050 -0.027 0.000 0.730 326 N CB -0.659 37.883 38.487 0.093 0.000 0.894 326 N HN 0.152 nan 8.380 nan 0.000 0.544 327 V N 0.600 120.451 119.914 -0.105 0.000 2.540 327 V HA 0.718 4.839 4.120 0.000 0.000 0.302 327 V C 0.322 176.269 176.094 -0.245 0.000 1.035 327 V CA -0.775 61.465 62.300 -0.099 0.000 0.873 327 V CB 1.809 33.597 31.823 -0.059 0.000 0.992 327 V HN 0.339 nan 8.190 nan 0.000 0.428 328 A N 5.402 128.042 122.820 -0.300 0.000 2.331 328 A HA 0.760 5.080 4.320 0.000 0.000 0.283 328 A C -0.126 177.349 177.584 -0.182 0.000 1.142 328 A CA -0.433 51.371 52.037 -0.388 0.000 0.812 328 A CB 0.423 19.110 19.000 -0.521 0.000 1.074 328 A HN 0.810 nan 8.150 nan 0.000 0.497 329 K N 1.990 122.293 120.400 -0.162 0.000 2.482 329 K HA 0.487 4.807 4.320 0.000 0.000 0.251 329 K C -1.142 175.418 176.600 -0.067 0.000 0.936 329 K CA -0.785 55.459 56.287 -0.072 0.000 0.791 329 K CB 2.355 34.829 32.500 -0.044 0.000 1.213 329 K HN 0.421 nan 8.250 nan 0.000 0.428 330 V N 2.100 122.000 119.914 -0.022 0.000 2.924 330 V HA 0.182 4.302 4.120 0.000 0.000 0.305 330 V C 0.576 176.622 176.094 -0.079 0.000 1.073 330 V CA 0.196 62.456 62.300 -0.067 0.000 1.098 330 V CB 1.199 32.998 31.823 -0.040 0.000 1.000 330 V HN 1.078 nan 8.190 nan 0.000 0.484 331 S N 0.831 116.325 115.700 -0.344 0.000 2.973 331 S HA 0.524 4.994 4.470 0.000 0.000 0.317 331 S C -0.782 173.273 174.600 -0.908 0.000 1.196 331 S CA -0.476 57.331 58.200 -0.655 0.000 0.894 331 S CB 1.145 64.205 63.200 -0.233 0.000 1.292 331 S HN 0.683 nan 8.310 nan 0.000 0.614 332 D N 0.226 120.233 120.400 -0.656 0.000 3.082 332 D HA -0.119 4.521 4.640 0.000 0.000 0.234 332 D C -0.555 175.336 176.300 -0.683 0.000 1.159 332 D CA 0.617 54.337 54.000 -0.467 0.000 0.875 332 D CB -1.670 38.965 40.800 -0.276 0.000 0.946 332 D HN 0.461 nan 8.370 nan 0.000 0.411 333 F N -0.471 119.344 119.950 -0.226 0.000 2.692 333 F HA 0.262 4.789 4.527 0.000 0.000 0.303 333 F C 2.446 178.057 175.800 -0.315 0.000 1.114 333 F CA 0.011 57.802 58.000 -0.348 0.000 1.361 333 F CB 0.282 39.112 39.000 -0.283 0.000 1.063 333 F HN 0.368 nan 8.300 nan 0.000 0.550 334 G N 0.789 109.486 108.800 -0.173 0.000 2.507 334 G HA2 -0.236 3.724 3.960 0.000 0.000 0.221 334 G HA3 -0.236 3.724 3.960 0.000 0.000 0.221 334 G C 1.466 176.263 174.900 -0.171 0.000 1.119 334 G CA 0.899 45.907 45.100 -0.155 0.000 0.751 334 G HN 0.433 nan 8.290 nan 0.000 0.574 335 L N 0.595 121.679 121.223 -0.232 0.000 2.640 335 L HA 0.165 4.505 4.340 0.000 0.000 0.230 335 L C 0.578 177.339 176.870 -0.181 0.000 1.123 335 L CA -0.225 54.487 54.840 -0.213 0.000 0.900 335 L CB 0.152 42.067 42.059 -0.240 0.000 1.146 335 L HN -0.065 nan 8.230 nan 0.000 0.484 336 T N 1.762 116.207 114.554 -0.182 0.000 2.784 336 T HA 0.233 4.583 4.350 0.000 0.000 0.291 336 T C 0.093 174.788 174.700 -0.009 0.000 0.942 336 T CA 0.472 62.514 62.100 -0.098 0.000 1.161 336 T CB 0.730 69.542 68.868 -0.093 0.000 0.885 336 T HN 0.021 nan 8.240 nan 0.000 0.534 337 K N 2.119 122.592 120.400 0.122 0.000 2.533 337 K HA 0.375 4.695 4.320 0.000 0.000 0.284 337 K C -0.777 175.985 176.600 0.271 0.000 1.025 337 K CA -0.796 55.617 56.287 0.209 0.000 0.900 337 K CB 1.354 33.891 32.500 0.061 0.000 1.519 337 K HN 0.468 nan 8.250 nan 0.000 0.432 338 E N 0.559 120.845 120.200 0.143 0.000 2.374 338 E HA 0.243 4.593 4.350 0.000 0.000 0.260 338 E C 0.646 177.265 176.600 0.032 0.000 1.101 338 E CA 0.298 56.695 56.400 -0.005 0.000 0.907 338 E CB 0.885 30.502 29.700 -0.138 0.000 1.014 338 E HN 0.674 nan 8.360 nan 0.000 0.427 339 A N 2.610 125.447 122.820 0.028 0.000 1.894 339 A HA -0.235 4.085 4.320 0.000 0.000 0.220 339 A C 0.938 178.558 177.584 0.059 0.000 1.237 339 A CA 1.584 53.658 52.037 0.063 0.000 0.660 339 A CB -0.904 18.122 19.000 0.043 0.000 0.835 339 A HN 0.612 nan 8.150 nan 0.000 0.461 340 S N 1.109 116.825 115.700 0.026 0.000 4.039 340 S HA 0.037 4.507 4.470 0.000 0.000 0.484 340 S C 0.756 175.379 174.600 0.039 0.000 1.094 340 S CA 0.287 58.501 58.200 0.023 0.000 0.867 340 S CB -0.344 62.858 63.200 0.004 0.000 0.695 340 S HN 0.638 nan 8.310 nan 0.000 0.468 341 S N 2.934 118.662 115.700 0.047 0.000 2.555 341 S HA 0.259 4.729 4.470 0.000 0.000 0.264 341 S C 0.782 175.407 174.600 0.042 0.000 1.378 341 S CA -0.180 58.055 58.200 0.059 0.000 0.996 341 S CB 0.291 63.520 63.200 0.050 0.000 0.869 341 S HN 0.860 nan 8.310 nan 0.000 0.546 349 P HA 0.028 nan 4.420 nan 0.000 0.254 349 P C 1.308 178.848 177.300 0.400 0.000 1.467 349 P CA 0.499 63.799 63.100 0.334 0.000 1.281 349 P CB 0.322 32.200 31.700 0.297 0.000 1.754 350 V N 2.876 122.952 119.914 0.270 0.000 2.277 350 V HA -0.329 3.791 4.120 0.000 0.000 0.253 350 V C 2.100 178.263 176.094 0.115 0.000 1.067 350 V CA 1.895 64.285 62.300 0.150 0.000 1.047 350 V CB -0.625 31.241 31.823 0.073 0.000 0.649 350 V HN 0.508 nan 8.190 nan 0.000 0.447 351 K N -1.896 118.600 120.400 0.161 0.000 2.439 351 K HA -0.096 4.224 4.320 0.000 0.000 0.197 351 K C 1.611 178.172 176.600 -0.065 0.000 1.041 351 K CA 0.903 57.131 56.287 -0.098 0.000 0.970 351 K CB -0.035 32.251 32.500 -0.357 0.000 0.773 351 K HN 0.594 nan 8.250 nan 0.000 0.479 352 W N 0.912 122.356 121.300 0.240 0.000 2.998 352 W HA 0.138 4.798 4.660 0.000 0.000 0.336 352 W C 0.021 176.753 176.519 0.354 0.000 1.112 352 W CA -0.177 57.356 57.345 0.313 0.000 1.682 352 W CB 0.627 30.240 29.460 0.254 0.000 1.065 352 W HN -0.206 nan 8.180 nan 0.000 0.570 353 T N 1.387 116.187 114.554 0.409 0.000 2.875 353 T HA 0.510 4.860 4.350 0.000 0.000 0.284 353 T C 0.289 174.898 174.700 -0.150 0.000 0.995 353 T CA -0.321 61.904 62.100 0.208 0.000 1.060 353 T CB 2.091 71.037 68.868 0.130 0.000 0.967 353 T HN -0.038 nan 8.240 nan 0.000 0.476 354 A N 4.375 126.971 122.820 -0.373 0.000 2.477 354 A HA 0.363 4.683 4.320 0.000 0.000 0.246 354 A C -1.240 175.874 177.584 -0.783 0.000 1.078 354 A CA -1.131 50.284 52.037 -1.036 0.000 0.770 354 A CB -0.193 18.516 19.000 -0.485 0.000 1.011 354 A HN 0.546 nan 8.150 nan 0.000 0.494 355 P HA -0.258 nan 4.420 nan 0.000 0.216 355 P C 1.393 178.473 177.300 -0.366 0.000 1.157 355 P CA 1.799 64.577 63.100 -0.537 0.000 0.880 355 P CB 0.105 31.496 31.700 -0.515 0.000 0.791 356 E N -0.062 119.928 120.200 -0.350 0.000 2.338 356 E HA -0.113 4.237 4.350 0.000 0.000 0.197 356 E C 1.645 178.077 176.600 -0.279 0.000 1.007 356 E CA 1.510 57.763 56.400 -0.245 0.000 0.849 356 E CB -0.844 28.746 29.700 -0.183 0.000 0.774 356 E HN 0.197 nan 8.360 nan 0.000 0.506 357 A N 1.484 124.063 122.820 -0.401 0.000 1.911 357 A HA 0.134 4.455 4.320 0.000 0.000 0.212 357 A C 2.422 179.743 177.584 -0.438 0.000 1.189 357 A CA 0.398 52.066 52.037 -0.615 0.000 0.639 357 A CB -0.492 17.922 19.000 -0.977 0.000 0.839 357 A HN 0.204 nan 8.150 nan 0.000 0.449 358 L N -0.557 120.492 121.223 -0.291 0.000 1.989 358 L HA -0.224 4.116 4.340 0.000 0.000 0.211 358 L C 2.898 179.714 176.870 -0.091 0.000 1.071 358 L CA 1.592 56.352 54.840 -0.134 0.000 0.749 358 L CB -0.505 41.482 42.059 -0.119 0.000 0.890 358 L HN 0.378 nan 8.230 nan 0.000 0.431 359 R N 0.201 120.632 120.500 -0.116 0.000 2.094 359 R HA -0.086 4.255 4.340 0.000 0.000 0.214 359 R C 1.866 178.129 176.300 -0.061 0.000 1.174 359 R CA 0.954 57.009 56.100 -0.076 0.000 0.919 359 R CB -0.636 29.615 30.300 -0.082 0.000 0.795 359 R HN 0.276 nan 8.270 nan 0.000 0.465 360 E N 1.646 121.800 120.200 -0.076 0.000 2.483 360 E HA -0.161 4.189 4.350 0.000 0.000 0.205 360 E C -0.319 176.259 176.600 -0.037 0.000 1.075 360 E CA 0.470 56.838 56.400 -0.053 0.000 0.889 360 E CB -0.242 29.420 29.700 -0.063 0.000 0.816 360 E HN 0.210 nan 8.360 nan 0.000 0.567 361 K N 0.733 121.102 120.400 -0.051 0.000 3.213 361 K HA -0.236 4.084 4.320 0.000 0.000 0.266 361 K C -0.208 176.431 176.600 0.065 0.000 0.911 361 K CA 0.557 56.867 56.287 0.038 0.000 0.684 361 K CB -1.059 31.532 32.500 0.152 0.000 1.402 361 K HN 0.069 nan 8.250 nan 0.000 0.465 362 K N 1.549 121.877 120.400 -0.120 0.000 2.347 362 K HA 0.268 4.588 4.320 0.000 0.000 0.262 362 K C -0.948 175.568 176.600 -0.141 0.000 1.052 362 K CA -0.502 55.761 56.287 -0.040 0.000 0.946 362 K CB 0.452 32.917 32.500 -0.058 0.000 1.220 362 K HN -0.049 nan 8.250 nan 0.000 0.450 363 F N 2.118 122.087 119.950 0.030 0.000 2.410 363 F HA 0.320 4.847 4.527 0.000 0.000 0.349 363 F C 0.653 176.490 175.800 0.061 0.000 1.117 363 F CA -0.094 57.938 58.000 0.054 0.000 1.104 363 F CB 1.686 40.725 39.000 0.065 0.000 1.122 363 F HN 0.474 nan 8.300 nan 0.000 0.483 364 S N 0.119 115.946 115.700 0.211 0.000 2.705 364 S HA 0.352 4.822 4.470 0.000 0.000 0.280 364 S C 0.348 175.060 174.600 0.187 0.000 1.174 364 S CA -0.685 57.611 58.200 0.160 0.000 0.823 364 S CB 1.393 64.645 63.200 0.087 0.000 1.162 364 S HN 0.398 nan 8.310 nan 0.000 0.487 365 T N 1.513 116.163 114.554 0.160 0.000 2.881 365 T HA -0.033 4.317 4.350 0.000 0.000 0.270 365 T C 1.467 176.249 174.700 0.136 0.000 1.068 365 T CA 1.177 63.397 62.100 0.200 0.000 1.131 365 T CB -0.329 68.639 68.868 0.167 0.000 0.871 365 T HN 0.431 nan 8.240 nan 0.000 0.479 366 K N 1.626 122.075 120.400 0.082 0.000 2.097 366 K HA -0.015 4.305 4.320 0.000 0.000 0.206 366 K C 2.694 179.383 176.600 0.149 0.000 1.049 366 K CA 1.365 57.688 56.287 0.060 0.000 0.933 366 K CB -0.676 31.852 32.500 0.046 0.000 0.717 366 K HN 0.555 nan 8.250 nan 0.000 0.442 367 S N 0.952 116.747 115.700 0.159 0.000 2.406 367 S HA -0.104 4.367 4.470 0.000 0.000 0.228 367 S C 1.507 176.317 174.600 0.349 0.000 1.020 367 S CA 1.056 59.370 58.200 0.191 0.000 0.965 367 S CB -0.141 63.079 63.200 0.032 0.000 0.798 367 S HN 0.119 nan 8.310 nan 0.000 0.488 368 D N 1.645 122.263 120.400 0.364 0.000 2.117 368 D HA 0.004 4.644 4.640 0.000 0.000 0.198 368 D C 2.036 178.656 176.300 0.533 0.000 0.982 368 D CA 0.750 55.038 54.000 0.479 0.000 0.828 368 D CB -0.539 40.584 40.800 0.538 0.000 0.967 368 D HN 0.269 nan 8.370 nan 0.000 0.464 369 V N 0.835 120.910 119.914 0.267 0.000 2.332 369 V HA -0.224 3.896 4.120 0.000 0.000 0.248 369 V C 2.106 178.388 176.094 0.314 0.000 1.055 369 V CA 1.419 63.730 62.300 0.019 0.000 1.038 369 V CB -0.469 31.179 31.823 -0.291 0.000 0.651 369 V HN 0.435 nan 8.190 nan 0.000 0.450 370 W N 1.129 122.553 121.300 0.207 0.000 2.332 370 W HA -0.229 4.431 4.660 0.000 0.000 0.321 370 W C 2.591 179.343 176.519 0.389 0.000 1.219 370 W CA 2.252 59.773 57.345 0.293 0.000 1.277 370 W CB -0.709 28.894 29.460 0.239 0.000 1.161 370 W HN 0.339 nan 8.180 nan 0.000 0.476 371 S N 0.914 117.034 115.700 0.700 0.000 2.387 371 S HA -0.278 4.192 4.470 0.000 0.000 0.230 371 S C 1.549 176.442 174.600 0.487 0.000 1.035 371 S CA 1.823 60.395 58.200 0.620 0.000 1.014 371 S CB -1.136 62.401 63.200 0.561 0.000 0.836 371 S HN 0.357 nan 8.310 nan 0.000 0.466 372 F N 2.569 122.720 119.950 0.335 0.000 2.171 372 F HA -0.024 4.504 4.527 0.000 0.000 0.300 372 F C 2.236 178.129 175.800 0.155 0.000 1.090 372 F CA 1.112 59.275 58.000 0.270 0.000 1.293 372 F CB -0.950 38.273 39.000 0.372 0.000 1.013 372 F HN 0.205 nan 8.300 nan 0.000 0.486 373 G N 0.811 109.630 108.800 0.031 0.000 2.421 373 G HA2 -0.251 3.709 3.960 0.000 0.000 0.216 373 G HA3 -0.251 3.709 3.960 0.000 0.000 0.216 373 G C 1.804 176.740 174.900 0.060 0.000 1.171 373 G CA 1.276 46.195 45.100 -0.302 0.000 0.775 373 G HN 0.464 nan 8.290 nan 0.000 0.543 374 I N 0.414 121.181 120.570 0.328 0.000 2.226 374 I HA -0.136 4.034 4.170 0.000 0.000 0.245 374 I C 2.639 178.954 176.117 0.329 0.000 1.100 374 I CA 0.763 62.257 61.300 0.324 0.000 1.374 374 I CB -0.237 37.867 38.000 0.172 0.000 1.057 374 I HN 0.175 nan 8.210 nan 0.000 0.413 375 L N 0.419 121.795 121.223 0.256 0.000 2.083 375 L HA -0.211 4.129 4.340 0.000 0.000 0.209 375 L C 2.468 179.357 176.870 0.031 0.000 1.083 375 L CA 1.401 56.357 54.840 0.193 0.000 0.752 375 L CB -0.141 41.983 42.059 0.109 0.000 0.899 375 L HN 0.236 nan 8.230 nan 0.000 0.433 376 L N -1.201 119.908 121.223 -0.190 0.000 2.083 376 L HA -0.260 4.080 4.340 0.000 0.000 0.209 376 L C 2.326 179.250 176.870 0.090 0.000 1.083 376 L CA 1.737 56.465 54.840 -0.187 0.000 0.752 376 L CB -0.388 41.414 42.059 -0.427 0.000 0.899 376 L HN 0.561 nan 8.230 nan 0.000 0.433 377 W N 1.208 122.511 121.300 0.004 0.000 2.354 377 W HA -0.216 4.444 4.660 0.000 0.000 0.315 377 W C 2.405 178.974 176.519 0.084 0.000 1.206 377 W CA 1.795 59.199 57.345 0.098 0.000 1.290 377 W CB -0.176 29.383 29.460 0.164 0.000 1.152 377 W HN 0.095 nan 8.180 nan 0.000 0.489 378 E N 0.120 120.464 120.200 0.240 0.000 2.086 378 E HA -0.304 4.046 4.350 0.000 0.000 0.200 378 E C 2.128 178.643 176.600 -0.143 0.000 1.012 378 E CA 2.179 58.618 56.400 0.065 0.000 0.812 378 E CB -0.642 29.218 29.700 0.266 0.000 0.743 378 E HN 0.364 nan 8.360 nan 0.000 0.453 379 I N 0.104 120.625 120.570 -0.082 0.000 2.076 379 I HA -0.308 3.862 4.170 0.000 0.000 0.237 379 I C 2.163 177.973 176.117 -0.513 0.000 1.059 379 I CA 1.459 62.630 61.300 -0.214 0.000 1.317 379 I CB -0.430 37.517 38.000 -0.089 0.000 1.037 379 I HN 0.136 nan 8.210 nan 0.000 0.398 380 Y N 1.105 121.184 120.300 -0.369 0.000 2.483 380 Y HA -0.113 4.437 4.550 0.000 0.000 0.291 380 Y C 2.182 177.791 175.900 -0.485 0.000 1.143 380 Y CA 0.463 58.325 58.100 -0.398 0.000 1.289 380 Y CB -0.425 37.898 38.460 -0.229 0.000 0.983 380 Y HN 0.127 nan 8.280 nan 0.000 0.556 381 S N -1.269 114.121 115.700 -0.517 0.000 2.307 381 S HA 0.312 4.782 4.470 0.000 0.000 0.252 381 S C -0.505 173.860 174.600 -0.391 0.000 1.204 381 S CA -0.240 57.699 58.200 -0.435 0.000 1.018 381 S CB 0.138 62.855 63.200 -0.805 0.000 1.077 381 S HN 0.062 nan 8.310 nan 0.000 0.454 382 F N 0.496 120.326 119.950 -0.200 0.000 2.577 382 F HA 0.458 4.986 4.527 0.000 0.000 0.359 382 F C 0.837 176.607 175.800 -0.050 0.000 1.535 382 F CA 0.110 58.043 58.000 -0.111 0.000 1.093 382 F CB 0.711 39.651 39.000 -0.100 0.000 1.613 382 F HN 0.766 nan 8.300 nan 0.000 0.558 383 G N 0.487 109.307 108.800 0.035 0.000 2.175 383 G HA2 -0.250 3.710 3.960 0.000 0.000 0.244 383 G HA3 -0.250 3.710 3.960 0.000 0.000 0.244 383 G C 0.430 175.410 174.900 0.133 0.000 0.982 383 G CA -0.748 44.414 45.100 0.104 0.000 0.641 383 G HN 0.299 nan 8.290 nan 0.000 0.527 384 R N 0.546 121.086 120.500 0.067 0.000 2.486 384 R HA 0.241 4.581 4.340 0.000 0.000 0.303 384 R C 0.717 177.210 176.300 0.321 0.000 0.958 384 R CA 0.067 56.241 56.100 0.123 0.000 1.077 384 R CB 0.712 30.991 30.300 -0.035 0.000 0.921 384 R HN 0.158 nan 8.270 nan 0.000 0.406 385 V N 7.291 127.396 119.914 0.318 0.000 2.540 385 V HA -0.010 4.110 4.120 0.000 0.000 0.297 385 V C -1.641 174.649 176.094 0.327 0.000 1.024 385 V CA -0.915 61.586 62.300 0.334 0.000 1.105 385 V CB 0.480 32.456 31.823 0.255 0.000 0.938 385 V HN 0.611 nan 8.190 nan 0.000 0.482 386 P HA -0.022 nan 4.420 nan 0.000 0.266 386 P C -0.552 176.637 177.300 -0.185 0.000 1.186 386 P CA 0.315 63.236 63.100 -0.299 0.000 0.767 386 P CB -0.040 31.331 31.700 -0.548 0.000 0.820 387 Y N -1.201 118.796 120.300 -0.505 0.000 3.057 387 Y HA -0.168 4.382 4.550 0.000 0.000 0.192 387 Y C -1.650 174.188 175.900 -0.104 0.000 1.448 387 Y CA -0.411 57.526 58.100 -0.273 0.000 1.065 387 Y CB -2.263 36.063 38.460 -0.223 0.000 1.369 387 Y HN 0.363 nan 8.280 nan 0.000 0.460 388 P HA 0.285 nan 4.420 nan 0.000 0.275 388 P C -0.018 177.329 177.300 0.078 0.000 1.227 388 P CA 0.014 63.178 63.100 0.107 0.000 0.781 388 P CB 1.132 32.940 31.700 0.180 0.000 0.906 389 R N -0.034 120.502 120.500 0.061 0.000 3.774 389 R HA -0.116 4.224 4.340 0.000 0.000 0.320 389 R C -0.166 176.136 176.300 0.003 0.000 1.175 389 R CA 0.578 56.698 56.100 0.034 0.000 0.849 389 R CB -2.408 27.917 30.300 0.042 0.000 1.365 389 R HN 0.543 nan 8.270 nan 0.000 0.502 390 I N -0.515 120.056 120.570 0.002 0.000 2.686 390 I HA 0.389 4.559 4.170 0.000 0.000 0.295 390 I C -2.360 173.729 176.117 -0.047 0.000 1.114 390 I CA -2.622 58.649 61.300 -0.049 0.000 1.038 390 I CB 2.306 40.274 38.000 -0.052 0.000 1.238 390 I HN -0.287 nan 8.210 nan 0.000 0.420 391 P HA 0.097 nan 4.420 nan 0.000 0.276 391 P C 0.084 177.334 177.300 -0.083 0.000 1.253 391 P CA -0.427 62.635 63.100 -0.064 0.000 0.766 391 P CB 0.601 32.260 31.700 -0.069 0.000 0.845 392 L N 3.665 124.855 121.223 -0.055 0.000 3.062 392 L HA 0.009 4.349 4.340 0.000 0.000 0.264 392 L C 0.546 177.377 176.870 -0.066 0.000 1.242 392 L CA 1.316 56.119 54.840 -0.062 0.000 1.072 392 L CB -1.344 40.707 42.059 -0.013 0.000 1.420 392 L HN 0.345 nan 8.230 nan 0.000 0.412 393 K N -1.839 118.511 120.400 -0.084 0.000 2.612 393 K HA 0.103 4.423 4.320 0.000 0.000 0.199 393 K C 0.456 177.000 176.600 -0.094 0.000 1.520 393 K CA 0.035 56.278 56.287 -0.074 0.000 1.039 393 K CB 0.688 33.160 32.500 -0.048 0.000 1.286 393 K HN 0.132 nan 8.250 nan 0.000 0.622 394 D N 0.429 120.754 120.400 -0.124 0.000 2.422 394 D HA 0.039 4.679 4.640 0.000 0.000 0.218 394 D C 1.738 177.921 176.300 -0.195 0.000 1.047 394 D CA 0.547 54.461 54.000 -0.143 0.000 0.885 394 D CB 0.878 41.590 40.800 -0.146 0.000 1.035 394 D HN -0.156 nan 8.370 nan 0.000 0.502 395 V N 1.230 120.991 119.914 -0.255 0.000 2.250 395 V HA -0.282 3.839 4.120 0.000 0.000 0.250 395 V C 2.714 178.638 176.094 -0.283 0.000 1.060 395 V CA 1.429 63.497 62.300 -0.388 0.000 1.030 395 V CB -0.809 30.640 31.823 -0.623 0.000 0.643 395 V HN 0.051 nan 8.190 nan 0.000 0.445 396 V N 0.209 119.992 119.914 -0.219 0.000 2.255 396 V HA -0.178 3.942 4.120 0.000 0.000 0.247 396 V C 0.236 176.263 176.094 -0.112 0.000 1.051 396 V CA 2.769 64.974 62.300 -0.158 0.000 1.018 396 V CB -1.874 29.872 31.823 -0.127 0.000 0.641 396 V HN 0.513 nan 8.190 nan 0.000 0.445 397 P HA -0.123 nan 4.420 nan 0.000 0.215 397 P C 1.739 179.007 177.300 -0.055 0.000 1.153 397 P CA 1.245 64.302 63.100 -0.073 0.000 0.853 397 P CB -0.105 31.551 31.700 -0.074 0.000 0.788 398 R N -0.528 119.926 120.500 -0.078 0.000 2.075 398 R HA -0.033 4.307 4.340 0.000 0.000 0.232 398 R C 2.185 178.549 176.300 0.107 0.000 1.126 398 R CA 1.049 57.129 56.100 -0.035 0.000 0.963 398 R CB -1.677 28.493 30.300 -0.216 0.000 0.858 398 R HN 0.161 nan 8.270 nan 0.000 0.435 399 V N 1.642 121.608 119.914 0.087 0.000 2.295 399 V HA -0.214 3.906 4.120 0.000 0.000 0.246 399 V C 2.076 178.221 176.094 0.084 0.000 1.049 399 V CA 1.795 64.182 62.300 0.145 0.000 1.024 399 V CB -0.470 31.404 31.823 0.084 0.000 0.648 399 V HN 0.377 nan 8.190 nan 0.000 0.447 400 E N -0.171 120.032 120.200 0.006 0.000 2.265 400 E HA -0.200 4.150 4.350 0.000 0.000 0.196 400 E C 1.971 178.582 176.600 0.019 0.000 0.996 400 E CA 0.796 57.188 56.400 -0.013 0.000 0.832 400 E CB -0.114 29.557 29.700 -0.048 0.000 0.756 400 E HN 0.563 nan 8.360 nan 0.000 0.491 401 K N -0.734 119.689 120.400 0.038 0.000 2.444 401 K HA 0.058 4.379 4.320 0.000 0.000 0.193 401 K C 0.964 177.608 176.600 0.073 0.000 1.024 401 K CA 0.513 56.827 56.287 0.046 0.000 1.077 401 K CB 0.834 33.358 32.500 0.039 0.000 0.833 401 K HN 0.233 nan 8.250 nan 0.000 0.517 402 G N 1.004 109.864 108.800 0.099 0.000 2.192 402 G HA2 -0.278 3.682 3.960 0.000 0.000 0.193 402 G HA3 -0.278 3.682 3.960 0.000 0.000 0.193 402 G C -0.289 174.674 174.900 0.105 0.000 0.999 402 G CA -0.420 44.742 45.100 0.102 0.000 0.659 402 G HN 0.341 nan 8.290 nan 0.000 0.503 403 Y N 1.899 122.214 120.300 0.024 0.000 2.632 403 Y HA 0.506 5.056 4.550 0.000 0.000 0.329 403 Y C 0.346 176.228 175.900 -0.031 0.000 1.174 403 Y CA 0.352 58.455 58.100 0.005 0.000 1.469 403 Y CB 0.513 38.974 38.460 0.003 0.000 1.242 403 Y HN 0.095 nan 8.280 nan 0.000 0.540 404 K N 6.870 126.761 120.400 -0.849 0.000 2.316 404 K HA 0.386 4.706 4.320 0.000 0.000 0.251 404 K C -0.630 175.266 176.600 -1.175 0.000 0.934 404 K CA -0.726 55.078 56.287 -0.805 0.000 0.802 404 K CB 1.331 33.669 32.500 -0.269 0.000 1.171 404 K HN 0.788 nan 8.250 nan 0.000 0.426 405 M N 0.103 119.062 119.600 -1.069 0.000 2.247 405 M HA 0.403 4.884 4.480 0.000 0.000 0.326 405 M C -0.392 175.762 176.300 -0.242 0.000 1.134 405 M CA -0.245 54.603 55.300 -0.753 0.000 1.136 405 M CB 0.719 32.711 32.600 -1.012 0.000 1.454 405 M HN 0.312 nan 8.290 nan 0.000 0.467 406 D N 1.749 122.091 120.400 -0.097 0.000 2.390 406 D HA 0.230 4.870 4.640 0.000 0.000 0.236 406 D C -0.194 176.137 176.300 0.052 0.000 1.189 406 D CA 0.508 54.490 54.000 -0.029 0.000 0.887 406 D CB 0.879 41.680 40.800 0.002 0.000 1.198 406 D HN 0.795 nan 8.370 nan 0.000 0.444 407 A N 2.521 125.112 122.820 -0.382 0.000 2.450 407 A HA 0.365 4.685 4.320 0.000 0.000 0.255 407 A C -2.049 175.509 177.584 -0.044 0.000 1.096 407 A CA -0.963 50.822 52.037 -0.420 0.000 0.778 407 A CB -0.068 18.336 19.000 -0.994 0.000 1.031 407 A HN 0.278 nan 8.150 nan 0.000 0.494 408 P HA 0.051 nan 4.420 nan 0.000 0.269 408 P C -0.427 176.865 177.300 -0.013 0.000 1.217 408 P CA -0.128 62.946 63.100 -0.043 0.000 0.783 408 P CB 0.421 31.979 31.700 -0.237 0.000 0.898 409 D N 0.906 121.309 120.400 0.005 0.000 2.472 409 D HA 0.114 4.754 4.640 0.000 0.000 0.237 409 D C 1.553 177.882 176.300 0.049 0.000 1.141 409 D CA 1.510 55.521 54.000 0.019 0.000 0.875 409 D CB 0.160 40.971 40.800 0.019 0.000 1.192 409 D HN 0.688 nan 8.370 nan 0.000 0.450 410 G N 1.711 110.532 108.800 0.036 0.000 2.186 410 G HA2 -0.327 3.633 3.960 0.000 0.000 0.266 410 G HA3 -0.327 3.633 3.960 0.000 0.000 0.266 410 G C 0.659 175.615 174.900 0.092 0.000 0.982 410 G CA 0.483 45.617 45.100 0.057 0.000 0.670 410 G HN 0.723 nan 8.290 nan 0.000 0.533 411 C N 2.126 121.474 119.300 0.079 0.000 2.627 411 C HA 0.542 5.002 4.460 0.000 0.000 0.404 411 C C -1.194 173.817 174.990 0.035 0.000 1.340 411 C CA -1.861 57.215 59.018 0.096 0.000 1.758 411 C CB -0.094 27.672 27.740 0.042 0.000 2.501 411 C HN 0.381 nan 8.230 nan 0.000 0.588 412 P HA 0.162 nan 4.420 nan 0.000 0.266 412 P C -1.914 175.383 177.300 -0.005 0.000 1.215 412 P CA -0.638 62.473 63.100 0.018 0.000 0.763 412 P CB 0.355 32.084 31.700 0.049 0.000 0.806 413 P HA -0.331 nan 4.420 nan 0.000 0.218 413 P C 1.283 178.604 177.300 0.036 0.000 1.154 413 P CA 2.212 65.345 63.100 0.055 0.000 0.872 413 P CB -0.186 31.536 31.700 0.037 0.000 0.790 414 A N -0.914 121.905 122.820 -0.001 0.000 1.883 414 A HA -0.203 4.117 4.320 0.000 0.000 0.217 414 A C 2.359 179.896 177.584 -0.078 0.000 1.186 414 A CA 2.175 54.198 52.037 -0.023 0.000 0.624 414 A CB -1.714 17.282 19.000 -0.006 0.000 0.822 414 A HN 0.066 nan 8.150 nan 0.000 0.444 415 V N -1.522 118.314 119.914 -0.130 0.000 2.343 415 V HA -0.256 3.864 4.120 0.000 0.000 0.247 415 V C 2.371 178.316 176.094 -0.248 0.000 1.051 415 V CA 2.058 64.192 62.300 -0.276 0.000 1.036 415 V CB -0.998 30.460 31.823 -0.607 0.000 0.654 415 V HN 0.709 nan 8.190 nan 0.000 0.451 416 Y N 1.541 121.690 120.300 -0.253 0.000 2.224 416 Y HA -0.217 4.333 4.550 0.000 0.000 0.289 416 Y C 2.283 178.050 175.900 -0.221 0.000 1.146 416 Y CA 1.622 59.599 58.100 -0.204 0.000 1.182 416 Y CB -0.473 37.925 38.460 -0.103 0.000 0.983 416 Y HN 0.345 nan 8.280 nan 0.000 0.524 417 D N -0.406 119.839 120.400 -0.259 0.000 2.116 417 D HA -0.206 4.435 4.640 0.000 0.000 0.193 417 D C 2.467 178.538 176.300 -0.383 0.000 0.998 417 D CA 1.879 55.696 54.000 -0.305 0.000 0.836 417 D CB -0.609 40.109 40.800 -0.136 0.000 0.951 417 D HN 0.300 nan 8.370 nan 0.000 0.449 418 V N 1.030 120.758 119.914 -0.310 0.000 2.252 418 V HA -0.322 3.798 4.120 0.000 0.000 0.249 418 V C 2.591 178.382 176.094 -0.505 0.000 1.056 418 V CA 1.761 63.889 62.300 -0.288 0.000 1.022 418 V CB -0.518 31.202 31.823 -0.170 0.000 0.641 418 V HN 0.206 nan 8.190 nan 0.000 0.445 419 M N -0.651 118.522 119.600 -0.711 0.000 2.163 419 M HA -0.314 4.166 4.480 0.000 0.000 0.258 419 M C 2.328 177.641 176.300 -1.645 0.000 1.071 419 M CA 2.274 56.791 55.300 -1.305 0.000 1.093 419 M CB -0.651 31.144 32.600 -1.342 0.000 1.285 419 M HN 0.192 nan 8.290 nan 0.000 0.420 420 K N -0.116 119.537 120.400 -1.245 0.000 2.077 420 K HA -0.239 4.081 4.320 0.000 0.000 0.213 420 K C 1.834 178.083 176.600 -0.584 0.000 1.051 420 K CA 1.713 57.541 56.287 -0.765 0.000 0.929 420 K CB -0.449 31.664 32.500 -0.645 0.000 0.715 420 K HN 0.306 nan 8.250 nan 0.000 0.451 421 N N 0.682 119.094 118.700 -0.480 0.000 2.223 421 N HA -0.120 4.620 4.740 0.000 0.000 0.185 421 N C 1.442 176.861 175.510 -0.151 0.000 1.016 421 N CA 0.987 53.900 53.050 -0.228 0.000 0.863 421 N CB -0.198 38.222 38.487 -0.112 0.000 0.983 421 N HN 0.222 nan 8.380 nan 0.000 0.429 422 C N -0.459 118.608 119.300 -0.388 0.000 2.448 422 C HA 0.044 4.505 4.460 0.000 0.000 0.280 422 C C 1.557 176.429 174.990 -0.197 0.000 1.398 422 C CA -0.370 58.479 59.018 -0.283 0.000 1.774 422 C CB -1.254 26.243 27.740 -0.405 0.000 1.888 422 C HN 0.550 nan 8.230 nan 0.000 0.519 423 W N 0.593 121.649 121.300 -0.407 0.000 3.400 423 W HA 0.244 4.904 4.660 0.000 0.000 0.347 423 W C 0.858 177.357 176.519 -0.033 0.000 1.218 423 W CA -0.658 56.325 57.345 -0.603 0.000 1.837 423 W CB -1.540 27.448 29.460 -0.787 0.000 1.067 423 W HN 0.458 nan 8.180 nan 0.000 0.701 424 H N 1.160 120.380 119.070 0.251 0.000 2.928 424 H HA 0.002 4.558 4.556 0.000 0.000 0.338 424 H C 1.512 177.045 175.328 0.343 0.000 1.047 424 H CA 0.724 56.907 56.048 0.225 0.000 1.435 424 H CB 1.472 31.303 29.762 0.115 0.000 1.428 424 H HN -0.052 nan 8.280 nan 0.000 0.590 425 L N 1.423 122.865 121.223 0.365 0.000 2.201 425 L HA -0.084 4.256 4.340 0.000 0.000 0.212 425 L C 1.091 178.052 176.870 0.152 0.000 1.105 425 L CA 0.888 55.870 54.840 0.236 0.000 0.775 425 L CB -0.051 42.096 42.059 0.146 0.000 0.913 425 L HN 0.541 nan 8.230 nan 0.000 0.440 426 D N 0.337 120.838 120.400 0.169 0.000 2.347 426 D HA 0.189 4.829 4.640 0.000 0.000 0.235 426 D C 0.906 177.265 176.300 0.097 0.000 1.149 426 D CA 0.306 54.358 54.000 0.086 0.000 0.850 426 D CB 1.962 42.788 40.800 0.044 0.000 1.061 426 D HN 0.058 nan 8.370 nan 0.000 0.487 427 A N 4.475 127.336 122.820 0.068 0.000 1.873 427 A HA -0.197 4.123 4.320 0.000 0.000 0.218 427 A C 2.142 179.748 177.584 0.036 0.000 1.193 427 A CA 2.173 54.253 52.037 0.072 0.000 0.629 427 A CB -0.791 18.227 19.000 0.030 0.000 0.826 427 A HN 0.691 nan 8.150 nan 0.000 0.447 428 A N -1.335 121.486 122.820 0.002 0.000 2.032 428 A HA -0.103 4.217 4.320 0.000 0.000 0.221 428 A C 2.174 179.723 177.584 -0.058 0.000 1.165 428 A CA 2.268 54.290 52.037 -0.025 0.000 0.645 428 A CB -1.169 17.814 19.000 -0.028 0.000 0.807 428 A HN 0.481 nan 8.150 nan 0.000 0.453 429 T N -0.074 114.431 114.554 -0.082 0.000 2.995 429 T HA 0.005 4.355 4.350 0.000 0.000 0.269 429 T C 0.991 175.585 174.700 -0.176 0.000 1.091 429 T CA 0.353 62.327 62.100 -0.211 0.000 1.128 429 T CB -0.159 68.452 68.868 -0.429 0.000 0.891 429 T HN 0.512 nan 8.240 nan 0.000 0.492 430 R N 2.280 122.761 120.500 -0.031 0.000 2.679 430 R HA 0.136 4.476 4.340 0.000 0.000 0.268 430 R C -2.185 174.079 176.300 -0.059 0.000 1.044 430 R CA -1.244 54.870 56.100 0.023 0.000 1.105 430 R CB -0.074 30.271 30.300 0.074 0.000 0.989 430 R HN 0.235 nan 8.270 nan 0.000 0.447 431 P HA -0.026 nan 4.420 nan 0.000 0.275 431 P C -0.277 176.906 177.300 -0.195 0.000 1.270 431 P CA -0.195 62.833 63.100 -0.120 0.000 0.791 431 P CB 0.536 32.170 31.700 -0.111 0.000 1.089 432 T N -0.453 113.996 114.554 -0.174 0.000 2.934 432 T HA 0.300 4.650 4.350 0.000 0.000 0.283 432 T C 1.048 175.610 174.700 -0.231 0.000 1.005 432 T CA -0.338 61.652 62.100 -0.184 0.000 1.041 432 T CB -0.008 68.813 68.868 -0.079 0.000 1.042 432 T HN 0.163 nan 8.240 nan 0.000 0.505 433 F N 0.962 120.858 119.950 -0.090 0.000 2.234 433 F HA 0.015 4.542 4.527 0.000 0.000 0.299 433 F C 2.055 177.782 175.800 -0.122 0.000 1.087 433 F CA 0.603 58.508 58.000 -0.158 0.000 1.340 433 F CB -0.024 38.879 39.000 -0.160 0.000 1.031 433 F HN 0.430 nan 8.300 nan 0.000 0.500 434 L N 0.107 121.384 121.223 0.089 0.000 1.994 434 L HA -0.261 4.079 4.340 0.000 0.000 0.208 434 L C 2.328 179.208 176.870 0.016 0.000 1.071 434 L CA 1.662 56.531 54.840 0.049 0.000 0.745 434 L CB -0.509 41.571 42.059 0.035 0.000 0.892 434 L HN 0.116 nan 8.230 nan 0.000 0.431 435 Q N -0.355 119.436 119.800 -0.014 0.000 2.181 435 Q HA -0.231 4.110 4.340 0.000 0.000 0.205 435 Q C 2.263 178.247 176.000 -0.027 0.000 0.980 435 Q CA 1.748 57.533 55.803 -0.030 0.000 0.862 435 Q CB -0.246 28.460 28.738 -0.053 0.000 0.905 435 Q HN 0.577 nan 8.270 nan 0.000 0.429 436 L N -0.072 121.130 121.223 -0.036 0.000 2.072 436 L HA -0.150 4.190 4.340 0.000 0.000 0.205 436 L C 2.643 179.528 176.870 0.026 0.000 1.079 436 L CA 0.994 55.821 54.840 -0.022 0.000 0.752 436 L CB -0.295 41.709 42.059 -0.091 0.000 0.906 436 L HN 0.163 nan 8.230 nan 0.000 0.436 437 R N 0.311 120.828 120.500 0.029 0.000 2.096 437 R HA -0.183 4.157 4.340 0.000 0.000 0.235 437 R C 2.056 178.390 176.300 0.056 0.000 1.127 437 R CA 1.613 57.742 56.100 0.049 0.000 0.968 437 R CB -0.020 30.308 30.300 0.047 0.000 0.861 437 R HN 0.431 nan 8.270 nan 0.000 0.440 438 E N -0.040 120.186 120.200 0.043 0.000 2.072 438 E HA -0.187 4.163 4.350 0.000 0.000 0.190 438 E C 2.161 178.803 176.600 0.071 0.000 0.982 438 E CA 0.878 57.308 56.400 0.051 0.000 0.803 438 E CB -0.018 29.696 29.700 0.024 0.000 0.755 438 E HN 0.469 nan 8.360 nan 0.000 0.453 439 Q N 0.797 120.623 119.800 0.043 0.000 2.045 439 Q HA -0.188 4.152 4.340 0.000 0.000 0.206 439 Q C 2.404 178.468 176.000 0.105 0.000 0.991 439 Q CA 1.395 57.233 55.803 0.058 0.000 0.851 439 Q CB -0.207 28.541 28.738 0.017 0.000 0.911 439 Q HN 0.290 nan 8.270 nan 0.000 0.418 440 L N 0.417 121.688 121.223 0.081 0.000 2.079 440 L HA -0.228 4.112 4.340 0.000 0.000 0.210 440 L C 2.211 179.122 176.870 0.068 0.000 1.081 440 L CA 1.301 56.184 54.840 0.072 0.000 0.752 440 L CB -0.502 41.613 42.059 0.094 0.000 0.896 440 L HN 0.297 nan 8.230 nan 0.000 0.433 441 E N -0.932 119.322 120.200 0.090 0.000 2.072 441 E HA -0.250 4.100 4.350 0.000 0.000 0.191 441 E C 2.066 178.751 176.600 0.141 0.000 0.985 441 E CA 1.102 57.556 56.400 0.090 0.000 0.801 441 E CB -0.163 29.590 29.700 0.089 0.000 0.750 441 E HN 0.470 nan 8.360 nan 0.000 0.452 442 H N 1.209 120.321 119.070 0.070 0.000 2.319 442 H HA -0.105 4.451 4.556 0.000 0.000 0.297 442 H C 1.867 177.279 175.328 0.140 0.000 1.097 442 H CA 1.701 57.818 56.048 0.114 0.000 1.285 442 H CB -0.238 29.556 29.762 0.052 0.000 1.368 442 H HN 0.083 nan 8.280 nan 0.000 0.495 443 I N -0.269 120.348 120.570 0.078 0.000 2.530 443 I HA -0.231 3.939 4.170 0.000 0.000 0.257 443 I C 2.673 178.833 176.117 0.072 0.000 1.179 443 I CA 1.283 62.596 61.300 0.022 0.000 1.440 443 I CB -0.230 37.789 38.000 0.032 0.000 1.087 443 I HN 0.294 nan 8.210 nan 0.000 0.440 444 R N 0.034 120.562 120.500 0.047 0.000 2.123 444 R HA -0.027 4.313 4.340 0.000 0.000 0.209 444 R C 2.224 178.576 176.300 0.088 0.000 1.078 444 R CA 0.934 57.065 56.100 0.051 0.000 1.028 444 R CB -0.030 30.246 30.300 -0.040 0.000 0.939 444 R HN 0.121 nan 8.270 nan 0.000 0.463 445 T N 0.359 114.958 114.554 0.076 0.000 2.714 445 T HA -0.167 4.183 4.350 0.000 0.000 0.268 445 T C -0.132 174.481 174.700 -0.145 0.000 1.036 445 T CA 1.569 63.668 62.100 -0.002 0.000 1.148 445 T CB -0.286 68.620 68.868 0.064 0.000 0.856 445 T HN 0.352 nan 8.240 nan 0.000 0.462 446 H N 0.489 119.525 119.070 -0.058 0.000 2.538 446 H HA 0.425 4.981 4.556 0.000 0.000 0.353 446 H C -0.154 175.176 175.328 0.003 0.000 1.109 446 H CA -1.210 54.805 56.048 -0.054 0.000 1.192 446 H CB 0.763 30.447 29.762 -0.131 0.000 1.555 446 H HN 0.321 nan 8.280 nan 0.000 0.518 447 E N 3.244 123.516 120.200 0.119 0.000 2.414 447 E HA 0.093 4.443 4.350 0.000 0.000 0.263 447 E C -0.476 176.173 176.600 0.082 0.000 1.000 447 E CA 0.109 56.561 56.400 0.087 0.000 0.914 447 E CB 0.708 30.389 29.700 -0.031 0.000 0.948 447 E HN 0.712 nan 8.360 nan 0.000 0.444 448 L N 1.653 122.959 121.223 0.137 0.000 4.194 448 L HA -0.003 4.338 4.340 0.000 0.000 0.409 448 L C 1.357 178.298 176.870 0.119 0.000 1.084 448 L CA -0.213 54.679 54.840 0.086 0.000 1.510 448 L CB 0.188 42.280 42.059 0.054 0.000 1.780 448 L HN 0.725 nan 8.230 nan 0.000 0.634 449 H N -0.920 118.166 119.070 0.027 0.000 2.639 449 H HA 0.311 4.867 4.556 0.000 0.000 0.267 449 H C 0.919 176.282 175.328 0.058 0.000 0.958 449 H CA -0.273 55.808 56.048 0.056 0.000 1.221 449 H CB 0.146 29.966 29.762 0.096 0.000 1.446 449 H HN 0.173 nan 8.280 nan 0.000 0.512 450 L N 0.000 120.900 121.223 -0.539 0.000 2.949 450 L HA 0.000 4.340 4.340 0.000 0.000 0.249 450 L CA 0.000 54.613 54.840 -0.379 0.000 0.813 450 L CB 0.000 41.814 42.059 -0.409 0.000 0.961 450 L HN 0.000 nan 8.230 nan 0.000 0.502