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 2g08_1_B DATA FIRST_RESID 7 DATA SEQUENCE AVHLKXXPEF QKSSVRIKNP TRVEEIICGL IKGGAAKLQI ITDFDXTLSR DATA SEQUENCE FSYNGKRCPT CHNIIDNCKL VTDECRRKLL QLKEQYYAIE VDPVLTVEEK DATA SEQUENCE FPYXVEWYTK SHGLLIEQGI PKAKLKEIVA DSDVXLKEGY ENFFGKLQQH DATA SEQUENCE GIPVFIFSAG IGDVLEEVIR QAGVYHSNVK VVSNFXDFDE NGVLKGFKGE DATA SEQUENCE LIHVFNKHDG ALKNTDYFSQ LKDNSNIILL GDSQGDLRXA DGVANVEHIL DATA SEQUENCE KIGYLNDRVD ELLEKYXDSY DIVLVKEESL EVVNSILQKT L 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 7 A HA 0.000 nan 4.320 nan 0.000 0.244 7 A C 0.000 177.335 177.584 -0.414 0.000 1.274 7 A CA 0.000 51.898 52.037 -0.232 0.000 0.836 7 A CB 0.000 18.883 19.000 -0.196 0.000 0.831 8 V N 3.407 123.042 119.914 -0.464 0.000 2.427 8 V HA 0.601 4.721 4.120 -0.000 0.000 0.286 8 V C -0.569 175.172 176.094 -0.588 0.000 1.034 8 V CA -0.467 61.574 62.300 -0.433 0.000 0.893 8 V CB 1.326 32.990 31.823 -0.265 0.000 0.982 8 V HN 0.830 nan 8.190 nan 0.000 0.452 9 H N 5.444 124.439 119.070 -0.125 0.000 2.970 9 H HA 0.380 4.936 4.556 0.000 0.000 0.315 9 H C 0.495 175.713 175.328 -0.184 0.000 0.992 9 H CA -0.608 55.367 56.048 -0.123 0.000 1.363 9 H CB 1.862 31.578 29.762 -0.076 0.000 1.532 9 H HN 0.506 nan 8.280 nan 0.000 0.514 10 L N 0.612 121.744 121.223 -0.151 0.000 2.275 10 L HA -0.096 4.244 4.340 -0.000 0.000 0.215 10 L C 1.366 178.183 176.870 -0.090 0.000 1.119 10 L CA 0.952 55.593 54.840 -0.332 0.000 0.790 10 L CB -0.237 41.605 42.059 -0.362 0.000 0.919 10 L HN 0.179 nan 8.230 nan 0.000 0.443 15 E N -0.290 120.003 120.200 0.155 0.000 2.204 15 E HA -0.031 4.319 4.350 -0.000 0.000 0.195 15 E C 0.919 177.545 176.600 0.043 0.000 0.990 15 E CA 1.015 57.476 56.400 0.101 0.000 0.821 15 E CB -0.380 29.385 29.700 0.108 0.000 0.750 15 E HN 0.366 nan 8.360 nan 0.000 0.477 16 F N 0.299 120.256 119.950 0.011 0.000 2.765 16 F HA 0.071 4.597 4.527 -0.000 0.000 0.302 16 F C 1.729 177.532 175.800 0.006 0.000 1.111 16 F CA 0.324 58.328 58.000 0.006 0.000 1.359 16 F CB 0.507 39.513 39.000 0.011 0.000 1.097 16 F HN -0.086 nan 8.300 nan 0.000 0.577 17 Q N 0.123 120.013 119.800 0.150 0.000 2.408 17 Q HA 0.044 4.384 4.340 -0.000 0.000 0.205 17 Q C 0.725 176.750 176.000 0.041 0.000 0.919 17 Q CA 0.161 56.018 55.803 0.089 0.000 0.932 17 Q CB -0.065 28.720 28.738 0.077 0.000 1.058 17 Q HN 0.259 nan 8.270 nan 0.000 0.517 18 K N 1.687 122.097 120.400 0.017 0.000 2.524 18 K HA -0.025 4.295 4.320 -0.000 0.000 0.279 18 K C 1.089 177.679 176.600 -0.017 0.000 0.993 18 K CA 0.387 56.669 56.287 -0.008 0.000 1.030 18 K CB 0.560 33.041 32.500 -0.032 0.000 0.891 18 K HN 0.118 nan 8.250 nan 0.000 0.488 19 S N 0.809 116.501 115.700 -0.012 0.000 2.555 19 S HA -0.110 4.360 4.470 -0.000 0.000 0.230 19 S C 1.554 176.136 174.600 -0.029 0.000 0.978 19 S CA 1.109 59.301 58.200 -0.013 0.000 0.934 19 S CB -0.083 63.112 63.200 -0.008 0.000 0.766 19 S HN 0.649 nan 8.310 nan 0.000 0.533 20 S N 0.660 116.334 115.700 -0.043 0.000 2.496 20 S HA 0.157 4.627 4.470 -0.000 0.000 0.224 20 S C 0.549 175.095 174.600 -0.091 0.000 0.996 20 S CA -0.141 58.022 58.200 -0.062 0.000 0.927 20 S CB -0.612 62.553 63.200 -0.058 0.000 0.774 20 S HN 0.303 nan 8.310 nan 0.000 0.524 21 V N 4.265 124.122 119.914 -0.095 0.000 2.421 21 V HA 0.322 4.442 4.120 -0.000 0.000 0.271 21 V C 0.008 176.069 176.094 -0.055 0.000 1.031 21 V CA -0.139 62.091 62.300 -0.117 0.000 1.032 21 V CB -0.333 31.406 31.823 -0.139 0.000 1.009 21 V HN 0.371 nan 8.190 nan 0.000 0.477 22 R N 6.019 126.487 120.500 -0.054 0.000 2.393 22 R HA 0.646 4.986 4.340 -0.000 0.000 0.315 22 R C -0.920 175.391 176.300 0.018 0.000 0.952 22 R CA -0.545 55.549 56.100 -0.010 0.000 0.842 22 R CB 1.811 32.105 30.300 -0.011 0.000 1.163 22 R HN 0.594 nan 8.270 nan 0.000 0.450 23 I N 2.282 122.880 120.570 0.047 0.000 2.439 23 I HA 0.211 4.381 4.170 -0.000 0.000 0.285 23 I C 1.373 177.527 176.117 0.062 0.000 1.021 23 I CA -0.424 60.919 61.300 0.071 0.000 1.091 23 I CB 2.521 40.588 38.000 0.112 0.000 1.242 23 I HN 0.460 nan 8.210 nan 0.000 0.439 24 K N 3.938 124.374 120.400 0.061 0.000 2.062 24 K HA 0.001 4.321 4.320 -0.000 0.000 0.205 24 K C 0.618 177.246 176.600 0.047 0.000 1.051 24 K CA 1.235 57.553 56.287 0.051 0.000 0.941 24 K CB 0.256 32.787 32.500 0.051 0.000 0.719 24 K HN 0.512 nan 8.250 nan 0.000 0.440 25 N N 0.515 119.246 118.700 0.053 0.000 2.841 25 N HA 0.149 4.889 4.740 -0.000 0.000 0.257 25 N C -2.284 173.255 175.510 0.049 0.000 1.396 25 N CA -1.547 51.531 53.050 0.045 0.000 0.823 25 N CB 1.593 40.105 38.487 0.041 0.000 1.162 25 N HN 0.025 nan 8.380 nan 0.000 0.503 26 P HA -0.092 nan 4.420 nan 0.000 0.216 26 P C 1.104 178.418 177.300 0.023 0.000 1.153 26 P CA 1.347 64.474 63.100 0.045 0.000 0.848 26 P CB 0.271 31.997 31.700 0.044 0.000 0.787 27 T N 0.171 114.738 114.554 0.022 0.000 2.746 27 T HA -0.155 4.195 4.350 -0.000 0.000 0.267 27 T C 2.002 176.709 174.700 0.012 0.000 1.039 27 T CA 1.531 63.639 62.100 0.013 0.000 1.142 27 T CB -0.501 68.377 68.868 0.017 0.000 0.866 27 T HN 0.065 nan 8.240 nan 0.000 0.444 28 R N 1.552 122.065 120.500 0.023 0.000 2.080 28 R HA -0.045 4.295 4.340 -0.000 0.000 0.236 28 R C 2.232 178.552 176.300 0.032 0.000 1.137 28 R CA 1.499 57.617 56.100 0.029 0.000 0.943 28 R CB -1.298 29.023 30.300 0.035 0.000 0.846 28 R HN 0.288 nan 8.270 nan 0.000 0.431 29 V N 1.138 121.075 119.914 0.038 0.000 2.332 29 V HA -0.258 3.862 4.120 -0.000 0.000 0.248 29 V C 2.215 178.308 176.094 -0.002 0.000 1.055 29 V CA 2.384 64.711 62.300 0.045 0.000 1.038 29 V CB -0.564 31.309 31.823 0.084 0.000 0.651 29 V HN 0.446 nan 8.190 nan 0.000 0.450 30 E N -0.017 120.161 120.200 -0.036 0.000 2.077 30 E HA -0.273 4.077 4.350 -0.000 0.000 0.193 30 E C 2.266 178.819 176.600 -0.078 0.000 0.989 30 E CA 1.541 57.888 56.400 -0.088 0.000 0.800 30 E CB -0.141 29.504 29.700 -0.092 0.000 0.746 30 E HN 0.887 nan 8.360 nan 0.000 0.452 31 E N 0.834 121.011 120.200 -0.038 0.000 2.106 31 E HA -0.196 4.154 4.350 -0.000 0.000 0.192 31 E C 2.041 178.622 176.600 -0.031 0.000 0.984 31 E CA 1.068 57.452 56.400 -0.027 0.000 0.806 31 E CB -0.330 29.375 29.700 0.009 0.000 0.750 31 E HN 0.267 nan 8.360 nan 0.000 0.458 32 I N 1.206 121.780 120.570 0.006 0.000 2.142 32 I HA -0.257 3.913 4.170 -0.000 0.000 0.240 32 I C 2.650 178.712 176.117 -0.091 0.000 1.078 32 I CA 1.204 62.514 61.300 0.017 0.000 1.343 32 I CB -0.315 37.732 38.000 0.078 0.000 1.046 32 I HN 0.127 nan 8.210 nan 0.000 0.405 33 I N 0.273 120.807 120.570 -0.061 0.000 2.264 33 I HA -0.390 3.780 4.170 -0.000 0.000 0.248 33 I C 2.879 178.916 176.117 -0.135 0.000 1.111 33 I CA 1.258 62.511 61.300 -0.077 0.000 1.382 33 I CB -0.470 37.488 38.000 -0.071 0.000 1.060 33 I HN 0.503 nan 8.210 nan 0.000 0.418 34 C N 1.304 120.512 119.300 -0.153 0.000 2.413 34 C HA -0.141 4.319 4.460 -0.000 0.000 0.277 34 C C 2.956 177.804 174.990 -0.237 0.000 1.265 34 C CA 1.363 60.280 59.018 -0.168 0.000 1.752 34 C CB -1.619 26.037 27.740 -0.140 0.000 1.998 34 C HN 0.645 nan 8.230 nan 0.000 0.489 35 G N 0.163 108.701 108.800 -0.437 0.000 2.394 35 G HA2 -0.065 3.895 3.960 -0.000 0.000 0.215 35 G HA3 -0.065 3.895 3.960 -0.000 0.000 0.215 35 G C 1.622 176.223 174.900 -0.498 0.000 1.165 35 G CA 0.867 45.452 45.100 -0.860 0.000 0.784 35 G HN 0.578 nan 8.290 nan 0.000 0.535 36 L N 0.074 121.101 121.223 -0.326 0.000 2.013 36 L HA -0.114 4.226 4.340 -0.000 0.000 0.212 36 L C 2.873 179.689 176.870 -0.091 0.000 1.073 36 L CA 0.993 55.760 54.840 -0.121 0.000 0.753 36 L CB -0.420 41.607 42.059 -0.053 0.000 0.890 36 L HN 0.206 nan 8.230 nan 0.000 0.432 37 I N -0.351 120.155 120.570 -0.106 0.000 2.179 37 I HA -0.301 3.869 4.170 -0.000 0.000 0.242 37 I C 2.616 178.690 176.117 -0.071 0.000 1.088 37 I CA 1.391 62.642 61.300 -0.081 0.000 1.357 37 I CB -0.253 37.694 38.000 -0.087 0.000 1.051 37 I HN 0.203 nan 8.210 nan 0.000 0.409 38 K N 0.563 120.911 120.400 -0.087 0.000 2.063 38 K HA -0.156 4.164 4.320 -0.000 0.000 0.208 38 K C 2.114 178.697 176.600 -0.029 0.000 1.048 38 K CA 1.603 57.857 56.287 -0.056 0.000 0.928 38 K CB -0.488 31.977 32.500 -0.058 0.000 0.713 38 K HN 0.461 nan 8.250 nan 0.000 0.442 39 G N 0.436 109.221 108.800 -0.025 0.000 2.421 39 G HA2 0.093 4.053 3.960 -0.000 0.000 0.217 39 G HA3 0.093 4.053 3.960 -0.000 0.000 0.217 39 G C 0.745 175.645 174.900 0.000 0.000 1.143 39 G CA 0.607 45.711 45.100 0.007 0.000 0.784 39 G HN 0.560 nan 8.290 nan 0.000 0.541 40 G N -0.487 108.303 108.800 -0.017 0.000 2.598 40 G HA2 0.116 4.076 3.960 -0.000 0.000 0.244 40 G HA3 0.116 4.076 3.960 -0.000 0.000 0.244 40 G C 1.270 176.160 174.900 -0.016 0.000 1.302 40 G CA 1.030 46.115 45.100 -0.025 0.000 0.903 40 G HN 1.228 nan 8.290 nan 0.000 0.575 41 A N -0.754 122.055 122.820 -0.018 0.000 1.883 41 A HA 0.217 4.537 4.320 -0.000 0.000 0.217 41 A C 3.130 180.731 177.584 0.029 0.000 1.186 41 A CA 3.956 55.997 52.037 0.006 0.000 0.624 41 A CB -1.244 17.790 19.000 0.055 0.000 0.822 41 A HN 2.518 nan 8.150 nan 0.000 0.444 42 A N -0.640 122.198 122.820 0.029 0.000 1.997 42 A HA -0.222 4.098 4.320 -0.000 0.000 0.221 42 A C 1.983 179.584 177.584 0.028 0.000 1.172 42 A CA 2.099 54.153 52.037 0.028 0.000 0.645 42 A CB -0.374 18.640 19.000 0.023 0.000 0.813 42 A HN 0.578 nan 8.150 nan 0.000 0.454 43 K N -1.910 118.510 120.400 0.032 0.000 2.373 43 K HA 0.337 4.657 4.320 -0.000 0.000 0.202 43 K C -0.521 176.111 176.600 0.054 0.000 1.025 43 K CA -0.343 55.970 56.287 0.042 0.000 1.115 43 K CB 0.305 32.835 32.500 0.051 0.000 0.858 43 K HN 0.364 nan 8.250 nan 0.000 0.525 44 L N 2.069 123.321 121.223 0.049 0.000 2.322 44 L HA 0.238 4.578 4.340 -0.000 0.000 0.279 44 L C -0.829 176.089 176.870 0.080 0.000 1.036 44 L CA -0.047 54.830 54.840 0.062 0.000 0.807 44 L CB 1.170 43.253 42.059 0.041 0.000 1.226 44 L HN 0.101 nan 8.230 nan 0.000 0.433 45 Q N 4.195 124.062 119.800 0.113 0.000 2.456 45 Q HA 0.619 4.959 4.340 -0.000 0.000 0.284 45 Q C -1.785 174.329 176.000 0.189 0.000 1.061 45 Q CA -1.002 54.895 55.803 0.156 0.000 0.799 45 Q CB 2.243 31.098 28.738 0.194 0.000 1.445 45 Q HN 0.429 nan 8.270 nan 0.000 0.411 46 I N 2.016 122.724 120.570 0.230 0.000 2.474 46 I HA 0.524 4.694 4.170 -0.000 0.000 0.294 46 I C -0.432 175.901 176.117 0.360 0.000 1.005 46 I CA -0.988 60.469 61.300 0.261 0.000 1.113 46 I CB 1.494 39.626 38.000 0.221 0.000 1.289 46 I HN 0.707 nan 8.210 nan 0.000 0.436 47 I N 3.822 124.614 120.570 0.370 0.000 2.478 47 I HA 0.372 4.542 4.170 -0.000 0.000 0.287 47 I C -0.280 176.079 176.117 0.402 0.000 1.042 47 I CA -0.230 61.347 61.300 0.461 0.000 1.067 47 I CB 2.352 40.609 38.000 0.428 0.000 1.233 47 I HN 0.504 nan 8.210 nan 0.000 0.431 48 T N 3.661 118.467 114.554 0.419 0.000 2.952 48 T HA 0.230 4.580 4.350 -0.000 0.000 0.305 48 T C -0.959 173.923 174.700 0.304 0.000 1.064 48 T CA -0.512 61.786 62.100 0.330 0.000 1.008 48 T CB 1.681 70.736 68.868 0.311 0.000 1.078 48 T HN 0.667 nan 8.240 nan 0.000 0.459 49 D N 2.048 122.588 120.400 0.232 0.000 2.360 49 D HA 0.284 4.924 4.640 -0.000 0.000 0.242 49 D C 0.418 176.831 176.300 0.189 0.000 1.184 49 D CA -0.161 53.949 54.000 0.183 0.000 0.930 49 D CB 0.483 41.357 40.800 0.123 0.000 1.161 49 D HN 0.362 nan 8.370 nan 0.000 0.447 50 F N 0.603 120.571 119.950 0.030 0.000 2.394 50 F HA 0.190 4.717 4.527 0.000 0.000 0.269 50 F C 0.934 176.714 175.800 -0.033 0.000 1.012 50 F CA 0.230 58.230 58.000 0.000 0.000 1.138 50 F CB -0.259 38.728 39.000 -0.022 0.000 1.140 50 F HN 0.277 nan 8.300 nan 0.000 0.623 54 L N 2.303 123.220 121.223 -0.510 0.000 2.307 54 L HA 0.288 4.628 4.340 -0.000 0.000 0.211 54 L C 1.339 177.874 176.870 -0.558 0.000 1.099 54 L CA 0.623 55.161 54.840 -0.502 0.000 0.816 54 L CB -0.046 41.797 42.059 -0.360 0.000 0.952 54 L HN 0.350 nan 8.230 nan 0.000 0.455 55 S N -0.299 114.969 115.700 -0.720 0.000 2.713 55 S HA 0.447 4.917 4.470 -0.000 0.000 0.283 55 S C 0.080 174.469 174.600 -0.353 0.000 1.161 55 S CA -0.856 57.028 58.200 -0.527 0.000 0.999 55 S CB 1.471 64.336 63.200 -0.560 0.000 1.039 55 S HN 0.089 nan 8.310 nan 0.000 0.548 56 R N -0.084 120.268 120.500 -0.248 0.000 2.459 56 R HA 0.315 4.655 4.340 -0.000 0.000 0.281 56 R C 0.301 176.559 176.300 -0.071 0.000 1.050 56 R CA -0.395 55.615 56.100 -0.149 0.000 1.055 56 R CB 0.390 30.617 30.300 -0.121 0.000 1.045 56 R HN 0.789 nan 8.270 nan 0.000 0.495 57 F N 0.972 120.839 119.950 -0.138 0.000 2.335 57 F HA -0.007 4.520 4.527 -0.000 0.000 0.296 57 F C 0.393 176.165 175.800 -0.046 0.000 1.091 57 F CA 0.543 58.489 58.000 -0.090 0.000 1.399 57 F CB 0.531 39.486 39.000 -0.075 0.000 1.067 57 F HN 0.476 nan 8.300 nan 0.000 0.520 58 S N -1.414 114.348 115.700 0.105 0.000 2.533 58 S HA 0.385 4.855 4.470 -0.000 0.000 0.271 58 S C -1.073 173.632 174.600 0.174 0.000 1.143 58 S CA -0.769 57.472 58.200 0.067 0.000 0.891 58 S CB 1.684 64.974 63.200 0.151 0.000 1.105 58 S HN 0.178 nan 8.310 nan 0.000 0.468 59 Y N 1.973 122.253 120.300 -0.034 0.000 3.263 59 Y HA 0.472 5.022 4.550 0.000 0.000 0.347 59 Y C 0.880 176.773 175.900 -0.011 0.000 1.338 59 Y CA -1.372 56.718 58.100 -0.018 0.000 0.884 59 Y CB -0.089 38.356 38.460 -0.025 0.000 1.199 59 Y HN 0.816 nan 8.280 nan 0.000 0.852 60 N N 1.498 120.060 118.700 -0.231 0.000 2.775 60 N HA -0.038 4.702 4.740 -0.000 0.000 0.321 60 N C 0.413 175.864 175.510 -0.099 0.000 1.172 60 N CA 0.992 53.884 53.050 -0.264 0.000 1.171 60 N CB -0.905 37.421 38.487 -0.268 0.000 1.415 60 N HN 0.809 nan 8.380 nan 0.000 0.533 61 G N 0.307 109.073 108.800 -0.055 0.000 2.179 61 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.257 61 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.257 61 G C 0.085 174.979 174.900 -0.011 0.000 1.010 61 G CA 0.307 45.395 45.100 -0.021 0.000 0.736 61 G HN 0.316 nan 8.290 nan 0.000 0.513 62 K N -0.613 119.787 120.400 0.001 0.000 2.375 62 K HA 0.659 4.979 4.320 -0.000 0.000 0.249 62 K C 0.014 176.589 176.600 -0.042 0.000 0.942 62 K CA -1.563 54.717 56.287 -0.012 0.000 0.806 62 K CB 1.466 33.970 32.500 0.006 0.000 1.227 62 K HN 0.218 nan 8.250 nan 0.000 0.430 63 R N 1.660 122.094 120.500 -0.111 0.000 2.234 63 R HA 0.300 4.640 4.340 -0.000 0.000 0.324 63 R C -0.726 175.449 176.300 -0.207 0.000 1.054 63 R CA -0.114 55.837 56.100 -0.248 0.000 0.912 63 R CB 0.026 30.165 30.300 -0.267 0.000 1.030 63 R HN 0.563 nan 8.270 nan 0.000 0.455 64 C N 6.705 125.859 119.300 -0.243 0.000 2.534 64 C HA 0.497 4.957 4.460 -0.000 0.000 0.385 64 C C -1.848 173.035 174.990 -0.179 0.000 1.264 64 C CA -0.975 57.942 59.018 -0.170 0.000 2.342 64 C CB 0.693 28.343 27.740 -0.150 0.000 2.564 64 C HN 0.734 nan 8.230 nan 0.000 0.603 65 P HA 0.245 nan 4.420 nan 0.000 0.284 65 P C -0.226 177.036 177.300 -0.064 0.000 1.253 65 P CA 0.134 63.182 63.100 -0.087 0.000 0.800 65 P CB 0.653 32.319 31.700 -0.057 0.000 0.961 66 T N -0.798 113.730 114.554 -0.043 0.000 2.828 66 T HA 0.072 4.422 4.350 -0.000 0.000 0.290 66 T C 1.443 176.163 174.700 0.032 0.000 1.019 66 T CA -0.394 61.709 62.100 0.005 0.000 1.031 66 T CB -0.306 68.558 68.868 -0.008 0.000 1.001 66 T HN 0.453 nan 8.240 nan 0.000 0.531 67 C N 0.701 120.041 119.300 0.066 0.000 2.396 67 C HA -0.126 4.334 4.460 -0.000 0.000 0.277 67 C C 2.574 177.565 174.990 0.001 0.000 1.231 67 C CA 1.113 60.141 59.018 0.016 0.000 1.775 67 C CB -1.902 25.820 27.740 -0.029 0.000 2.036 67 C HN 1.000 nan 8.230 nan 0.000 0.484 68 H N 0.858 119.889 119.070 -0.064 0.000 2.321 68 H HA -0.086 4.470 4.556 -0.000 0.000 0.300 68 H C 1.981 177.272 175.328 -0.062 0.000 1.087 68 H CA 1.878 57.880 56.048 -0.077 0.000 1.319 68 H CB -0.474 29.188 29.762 -0.165 0.000 1.379 68 H HN 0.618 nan 8.280 nan 0.000 0.501 69 N N 0.039 118.790 118.700 0.086 0.000 2.205 69 N HA -0.126 4.614 4.740 -0.000 0.000 0.186 69 N C 2.109 177.618 175.510 -0.001 0.000 1.015 69 N CA 0.960 54.031 53.050 0.035 0.000 0.862 69 N CB 0.042 38.523 38.487 -0.010 0.000 0.986 69 N HN 0.297 nan 8.380 nan 0.000 0.429 70 I N 0.938 121.498 120.570 -0.017 0.000 2.208 70 I HA -0.259 3.911 4.170 -0.000 0.000 0.245 70 I C 1.747 177.841 176.117 -0.038 0.000 1.097 70 I CA 0.858 62.140 61.300 -0.030 0.000 1.363 70 I CB -0.205 37.774 38.000 -0.036 0.000 1.051 70 I HN 0.188 nan 8.210 nan 0.000 0.413 71 I N 0.276 120.810 120.570 -0.060 0.000 2.333 71 I HA -0.196 3.974 4.170 -0.000 0.000 0.246 71 I C 2.101 178.193 176.117 -0.042 0.000 1.106 71 I CA 1.343 62.603 61.300 -0.068 0.000 1.411 71 I CB -1.496 36.429 38.000 -0.126 0.000 1.082 71 I HN 0.209 nan 8.210 nan 0.000 0.420 72 D N 1.567 121.952 120.400 -0.025 0.000 2.133 72 D HA -0.191 4.449 4.640 -0.000 0.000 0.195 72 D C 1.714 178.021 176.300 0.010 0.000 0.997 72 D CA 1.280 55.292 54.000 0.020 0.000 0.840 72 D CB -0.341 40.502 40.800 0.071 0.000 0.947 72 D HN 0.328 nan 8.370 nan 0.000 0.452 73 N N -0.003 118.696 118.700 -0.001 0.000 2.422 73 N HA -0.006 4.734 4.740 -0.000 0.000 0.181 73 N C 0.783 176.288 175.510 -0.008 0.000 1.080 73 N CA 0.063 53.109 53.050 -0.005 0.000 0.893 73 N CB -0.200 38.280 38.487 -0.012 0.000 0.973 73 N HN 0.358 nan 8.380 nan 0.000 0.456 74 C N 1.764 121.057 119.300 -0.012 0.000 2.705 74 C HA 0.214 4.674 4.460 -0.000 0.000 0.365 74 C C 2.023 177.009 174.990 -0.007 0.000 1.353 74 C CA -0.909 58.102 59.018 -0.012 0.000 2.339 74 C CB 0.660 28.390 27.740 -0.016 0.000 2.576 74 C HN 0.468 nan 8.230 nan 0.000 0.716 75 K N 0.804 121.200 120.400 -0.007 0.000 2.365 75 K HA -0.007 4.313 4.320 -0.000 0.000 0.199 75 K C 1.356 177.955 176.600 -0.002 0.000 1.045 75 K CA 1.278 57.562 56.287 -0.004 0.000 0.962 75 K CB -0.341 32.156 32.500 -0.005 0.000 0.759 75 K HN 0.803 nan 8.250 nan 0.000 0.469 76 L N 2.031 123.253 121.223 -0.002 0.000 2.554 76 L HA 0.061 4.401 4.340 -0.000 0.000 0.226 76 L C 0.676 177.548 176.870 0.004 0.000 1.137 76 L CA -0.224 54.616 54.840 0.000 0.000 0.863 76 L CB 0.463 42.522 42.059 -0.000 0.000 0.985 76 L HN 0.134 nan 8.230 nan 0.000 0.451 77 V N -3.389 116.528 119.914 0.004 0.000 2.555 77 V HA 0.494 4.614 4.120 -0.000 0.000 0.302 77 V C 0.338 176.439 176.094 0.012 0.000 1.038 77 V CA -0.737 61.569 62.300 0.010 0.000 0.887 77 V CB 1.287 33.117 31.823 0.013 0.000 0.991 77 V HN 0.195 nan 8.190 nan 0.000 0.434 78 T N 0.443 115.005 114.554 0.015 0.000 2.802 78 T HA 0.148 4.498 4.350 -0.000 0.000 0.305 78 T C 0.667 175.376 174.700 0.015 0.000 1.053 78 T CA 0.484 62.592 62.100 0.014 0.000 1.058 78 T CB 0.670 69.548 68.868 0.015 0.000 0.988 78 T HN 0.746 nan 8.240 nan 0.000 0.539 79 D N 0.193 120.600 120.400 0.012 0.000 2.144 79 D HA -0.073 4.567 4.640 -0.000 0.000 0.199 79 D C 1.927 178.236 176.300 0.015 0.000 0.984 79 D CA 1.258 55.265 54.000 0.011 0.000 0.834 79 D CB -0.249 40.556 40.800 0.008 0.000 0.955 79 D HN 0.828 nan 8.370 nan 0.000 0.465 80 E N 0.116 120.326 120.200 0.016 0.000 2.106 80 E HA -0.117 4.233 4.350 -0.000 0.000 0.192 80 E C 1.970 178.587 176.600 0.027 0.000 0.984 80 E CA 0.592 57.003 56.400 0.019 0.000 0.806 80 E CB -0.642 29.069 29.700 0.018 0.000 0.750 80 E HN 0.249 nan 8.360 nan 0.000 0.458 81 C N 0.292 119.610 119.300 0.030 0.000 2.429 81 C HA 0.041 4.500 4.460 -0.000 0.000 0.277 81 C C 2.618 177.636 174.990 0.046 0.000 1.262 81 C CA 1.053 60.096 59.018 0.041 0.000 1.733 81 C CB -0.909 26.856 27.740 0.040 0.000 2.010 81 C HN 0.415 nan 8.230 nan 0.000 0.483 82 R N -0.178 120.344 120.500 0.037 0.000 2.152 82 R HA -0.078 4.262 4.340 -0.000 0.000 0.232 82 R C 2.599 178.919 176.300 0.033 0.000 1.117 82 R CA 0.998 57.120 56.100 0.037 0.000 0.981 82 R CB -0.361 29.954 30.300 0.025 0.000 0.870 82 R HN 0.568 nan 8.270 nan 0.000 0.451 83 R N 0.949 121.466 120.500 0.027 0.000 2.090 83 R HA -0.102 4.238 4.340 -0.000 0.000 0.228 83 R C 1.668 177.985 176.300 0.029 0.000 1.110 83 R CA 1.394 57.508 56.100 0.022 0.000 0.973 83 R CB 0.138 30.448 30.300 0.015 0.000 0.869 83 R HN 0.102 nan 8.270 nan 0.000 0.440 84 K N 0.341 120.766 120.400 0.041 0.000 2.002 84 K HA -0.122 4.198 4.320 -0.000 0.000 0.209 84 K C 2.166 178.811 176.600 0.073 0.000 1.048 84 K CA 1.445 57.764 56.287 0.053 0.000 0.930 84 K CB -0.234 32.303 32.500 0.061 0.000 0.714 84 K HN 0.123 nan 8.250 nan 0.000 0.438 85 L N 0.793 122.068 121.223 0.087 0.000 2.013 85 L HA -0.234 4.106 4.340 -0.000 0.000 0.212 85 L C 2.466 179.398 176.870 0.103 0.000 1.073 85 L CA 0.727 55.638 54.840 0.118 0.000 0.753 85 L CB -0.534 41.597 42.059 0.120 0.000 0.890 85 L HN 0.167 nan 8.230 nan 0.000 0.432 86 L N -0.378 120.881 121.223 0.060 0.000 2.012 86 L HA -0.250 4.090 4.340 -0.000 0.000 0.210 86 L C 2.629 179.504 176.870 0.009 0.000 1.073 86 L CA 1.801 56.659 54.840 0.030 0.000 0.748 86 L CB -0.589 41.477 42.059 0.011 0.000 0.891 86 L HN 0.264 nan 8.230 nan 0.000 0.431 87 Q N -0.864 118.941 119.800 0.008 0.000 2.050 87 Q HA -0.213 4.127 4.340 -0.000 0.000 0.202 87 Q C 2.319 178.293 176.000 -0.043 0.000 0.980 87 Q CA 1.875 57.666 55.803 -0.020 0.000 0.840 87 Q CB -0.323 28.409 28.738 -0.011 0.000 0.898 87 Q HN 0.527 nan 8.270 nan 0.000 0.424 88 L N 0.859 122.091 121.223 0.015 0.000 2.021 88 L HA -0.273 4.067 4.340 -0.000 0.000 0.215 88 L C 2.662 179.409 176.870 -0.205 0.000 1.074 88 L CA 1.399 56.259 54.840 0.033 0.000 0.760 88 L CB -0.586 41.601 42.059 0.214 0.000 0.889 88 L HN 0.224 nan 8.230 nan 0.000 0.433 89 K N 0.311 120.648 120.400 -0.105 0.000 2.057 89 K HA -0.206 4.114 4.320 -0.000 0.000 0.207 89 K C 1.931 178.379 176.600 -0.254 0.000 1.049 89 K CA 1.685 57.858 56.287 -0.190 0.000 0.931 89 K CB -0.014 32.536 32.500 0.084 0.000 0.714 89 K HN 0.436 nan 8.250 nan 0.000 0.440 90 E N 0.248 120.358 120.200 -0.152 0.000 2.077 90 E HA -0.220 4.129 4.350 -0.000 0.000 0.193 90 E C 2.242 178.738 176.600 -0.173 0.000 0.989 90 E CA 1.296 57.626 56.400 -0.116 0.000 0.800 90 E CB -0.025 29.625 29.700 -0.083 0.000 0.746 90 E HN 0.425 nan 8.360 nan 0.000 0.452 91 Q N -0.357 119.282 119.800 -0.269 0.000 2.049 91 Q HA -0.121 4.219 4.340 -0.000 0.000 0.198 91 Q C 1.694 177.402 176.000 -0.487 0.000 0.971 91 Q CA 1.223 56.799 55.803 -0.378 0.000 0.833 91 Q CB -0.062 28.380 28.738 -0.492 0.000 0.896 91 Q HN 0.337 nan 8.270 nan 0.000 0.434 92 Y N -1.562 118.421 120.300 -0.528 0.000 2.490 92 Y HA -0.099 4.451 4.550 -0.000 0.000 0.285 92 Y C 1.842 177.365 175.900 -0.629 0.000 1.117 92 Y CA 0.356 58.059 58.100 -0.661 0.000 1.262 92 Y CB -0.048 37.760 38.460 -1.088 0.000 1.043 92 Y HN 0.170 nan 8.280 nan 0.000 0.553 93 Y N 0.227 120.162 120.300 -0.609 0.000 2.263 93 Y HA -0.076 4.473 4.550 -0.000 0.000 0.292 93 Y C 2.369 178.195 175.900 -0.123 0.000 1.130 93 Y CA 0.928 58.865 58.100 -0.272 0.000 1.179 93 Y CB -0.395 37.973 38.460 -0.153 0.000 0.998 93 Y HN 0.029 nan 8.280 nan 0.000 0.532 94 A N 0.358 123.111 122.820 -0.111 0.000 1.978 94 A HA -0.169 4.151 4.320 -0.000 0.000 0.220 94 A C 2.097 179.557 177.584 -0.207 0.000 1.170 94 A CA 1.826 53.776 52.037 -0.144 0.000 0.636 94 A CB -0.798 18.134 19.000 -0.113 0.000 0.810 94 A HN 0.492 nan 8.150 nan 0.000 0.448 95 I N -0.601 119.831 120.570 -0.230 0.000 2.206 95 I HA -0.160 4.010 4.170 -0.000 0.000 0.239 95 I C 2.365 178.389 176.117 -0.155 0.000 1.078 95 I CA 1.557 62.692 61.300 -0.274 0.000 1.367 95 I CB -1.504 36.258 38.000 -0.397 0.000 1.078 95 I HN 0.580 nan 8.210 nan 0.000 0.413 96 E N 1.017 121.188 120.200 -0.048 0.000 2.136 96 E HA -0.260 4.090 4.350 -0.000 0.000 0.208 96 E C 1.766 178.358 176.600 -0.013 0.000 1.035 96 E CA 2.870 59.318 56.400 0.081 0.000 0.838 96 E CB 0.062 29.795 29.700 0.056 0.000 0.748 96 E HN 0.389 nan 8.360 nan 0.000 0.459 97 V N -1.696 118.070 119.914 -0.247 0.000 3.621 97 V HA 0.144 4.264 4.120 -0.000 0.000 0.285 97 V C 0.466 176.487 176.094 -0.123 0.000 1.346 97 V CA -0.013 62.160 62.300 -0.211 0.000 1.104 97 V CB 0.154 31.741 31.823 -0.394 0.000 0.913 97 V HN 0.044 nan 8.190 nan 0.000 0.432 98 D N 3.470 123.797 120.400 -0.122 0.000 2.472 98 D HA 0.110 4.750 4.640 -0.000 0.000 0.248 98 D C -1.145 175.115 176.300 -0.067 0.000 1.174 98 D CA -0.933 53.007 54.000 -0.101 0.000 0.883 98 D CB 2.050 42.771 40.800 -0.132 0.000 1.149 98 D HN 0.285 nan 8.370 nan 0.000 0.488 99 P HA -0.086 nan 4.420 nan 0.000 0.231 99 P C 1.372 178.652 177.300 -0.033 0.000 1.168 99 P CA 0.472 63.553 63.100 -0.031 0.000 0.779 99 P CB 0.219 31.907 31.700 -0.020 0.000 0.844 100 V N -3.260 116.630 119.914 -0.040 0.000 2.788 100 V HA 0.074 4.194 4.120 -0.000 0.000 0.251 100 V C 1.325 177.397 176.094 -0.037 0.000 1.068 100 V CA 0.421 62.701 62.300 -0.034 0.000 1.090 100 V CB -1.247 30.558 31.823 -0.030 0.000 0.710 100 V HN -0.133 nan 8.190 nan 0.000 0.467 101 L N 2.796 123.989 121.223 -0.051 0.000 2.371 101 L HA 0.372 4.712 4.340 -0.000 0.000 0.272 101 L C 0.925 177.761 176.870 -0.057 0.000 1.124 101 L CA 0.045 54.857 54.840 -0.047 0.000 0.816 101 L CB 1.231 43.250 42.059 -0.067 0.000 1.129 101 L HN 0.412 nan 8.230 nan 0.000 0.448 102 T N -0.791 113.736 114.554 -0.044 0.000 2.918 102 T HA 0.042 4.392 4.350 -0.000 0.000 0.302 102 T C 1.187 175.824 174.700 -0.105 0.000 1.045 102 T CA -0.518 61.544 62.100 -0.063 0.000 1.114 102 T CB 1.617 70.460 68.868 -0.042 0.000 0.965 102 T HN 0.421 nan 8.240 nan 0.000 0.540 103 V N 2.065 121.872 119.914 -0.179 0.000 2.380 103 V HA -0.221 3.899 4.120 -0.000 0.000 0.251 103 V C 2.293 178.337 176.094 -0.083 0.000 1.063 103 V CA 2.559 64.641 62.300 -0.363 0.000 1.055 103 V CB -0.964 30.616 31.823 -0.406 0.000 0.657 103 V HN 1.001 nan 8.190 nan 0.000 0.455 104 E N 0.282 120.492 120.200 0.017 0.000 2.051 104 E HA -0.228 4.122 4.350 -0.000 0.000 0.192 104 E C 2.120 178.797 176.600 0.128 0.000 0.991 104 E CA 1.780 58.208 56.400 0.047 0.000 0.799 104 E CB -0.367 29.281 29.700 -0.088 0.000 0.748 104 E HN 0.748 nan 8.360 nan 0.000 0.449 105 E N 0.585 120.839 120.200 0.091 0.000 2.267 105 E HA -0.186 4.164 4.350 -0.000 0.000 0.197 105 E C 1.554 178.338 176.600 0.307 0.000 0.998 105 E CA 0.932 57.428 56.400 0.159 0.000 0.830 105 E CB -0.025 29.742 29.700 0.112 0.000 0.751 105 E HN 0.198 nan 8.360 nan 0.000 0.491 106 K N -0.488 120.067 120.400 0.258 0.000 2.361 106 K HA 0.012 4.332 4.320 -0.000 0.000 0.196 106 K C 1.479 178.361 176.600 0.469 0.000 1.039 106 K CA 0.076 56.571 56.287 0.348 0.000 1.001 106 K CB 0.053 32.640 32.500 0.145 0.000 0.795 106 K HN -0.002 nan 8.250 nan 0.000 0.495 107 F N 2.463 122.556 119.950 0.239 0.000 2.045 107 F HA -0.241 4.286 4.527 -0.000 0.000 0.297 107 F C -0.656 175.197 175.800 0.089 0.000 1.114 107 F CA 1.725 59.855 58.000 0.217 0.000 1.207 107 F CB -1.313 37.800 39.000 0.188 0.000 0.964 107 F HN 0.076 nan 8.300 nan 0.000 0.486 108 P HA -0.180 nan 4.420 nan 0.000 0.218 108 P C 0.386 177.713 177.300 0.045 0.000 1.149 108 P CA 1.326 64.484 63.100 0.097 0.000 0.817 108 P CB -0.302 31.401 31.700 0.004 0.000 0.785 112 E N 0.047 120.181 120.200 -0.110 0.000 2.058 112 E HA -0.271 4.079 4.350 -0.000 0.000 0.194 112 E C 1.777 178.227 176.600 -0.250 0.000 0.997 112 E CA 2.183 58.505 56.400 -0.129 0.000 0.801 112 E CB -0.095 29.566 29.700 -0.066 0.000 0.746 112 E HN 0.676 nan 8.360 nan 0.000 0.450 113 W N 1.179 122.006 121.300 -0.788 0.000 2.329 113 W HA -0.251 4.409 4.660 -0.000 0.000 0.324 113 W C 1.867 178.137 176.519 -0.416 0.000 1.222 113 W CA 1.470 58.327 57.345 -0.814 0.000 1.270 113 W CB -1.122 27.888 29.460 -0.750 0.000 1.167 113 W HN 0.106 nan 8.180 nan 0.000 0.467 114 Y N 0.641 120.644 120.300 -0.495 0.000 2.207 114 Y HA -0.245 4.305 4.550 -0.000 0.000 0.287 114 Y C 2.795 178.304 175.900 -0.653 0.000 1.156 114 Y CA 2.577 60.212 58.100 -0.775 0.000 1.182 114 Y CB -1.253 36.784 38.460 -0.706 0.000 0.979 114 Y HN -0.124 nan 8.280 nan 0.000 0.521 115 T N -0.429 114.038 114.554 -0.146 0.000 2.857 115 T HA -0.127 4.223 4.350 -0.000 0.000 0.266 115 T C 1.811 176.520 174.700 0.014 0.000 1.048 115 T CA 1.337 63.419 62.100 -0.030 0.000 1.139 115 T CB -0.099 68.774 68.868 0.009 0.000 0.874 115 T HN 0.278 nan 8.240 nan 0.000 0.455 116 K N 1.413 121.817 120.400 0.007 0.000 2.025 116 K HA -0.072 4.248 4.320 -0.000 0.000 0.207 116 K C 2.868 179.519 176.600 0.084 0.000 1.049 116 K CA 1.634 57.964 56.287 0.071 0.000 0.933 116 K CB -0.236 32.334 32.500 0.118 0.000 0.714 116 K HN 0.387 nan 8.250 nan 0.000 0.438 117 S N 0.409 116.131 115.700 0.035 0.000 2.368 117 S HA -0.174 4.296 4.470 -0.000 0.000 0.224 117 S C 1.826 176.530 174.600 0.174 0.000 1.029 117 S CA 1.042 59.285 58.200 0.072 0.000 0.988 117 S CB -0.669 62.474 63.200 -0.096 0.000 0.838 117 S HN 0.384 nan 8.310 nan 0.000 0.462 118 H N 0.996 120.102 119.070 0.061 0.000 2.387 118 H HA 0.006 4.562 4.556 -0.000 0.000 0.299 118 H C 2.497 177.902 175.328 0.128 0.000 1.099 118 H CA 0.715 56.792 56.048 0.049 0.000 1.315 118 H CB -0.494 29.165 29.762 -0.171 0.000 1.380 118 H HN 0.602 nan 8.280 nan 0.000 0.513 119 G N 0.431 109.363 108.800 0.219 0.000 2.422 119 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.218 119 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.218 119 G C 1.611 176.587 174.900 0.126 0.000 1.140 119 G CA 0.407 45.602 45.100 0.159 0.000 0.775 119 G HN 0.224 nan 8.290 nan 0.000 0.545 120 L N -0.089 121.209 121.223 0.125 0.000 2.109 120 L HA 0.060 4.400 4.340 -0.000 0.000 0.207 120 L C 2.838 179.764 176.870 0.093 0.000 1.086 120 L CA 0.409 55.310 54.840 0.102 0.000 0.760 120 L CB -0.394 41.728 42.059 0.105 0.000 0.910 120 L HN 0.173 nan 8.230 nan 0.000 0.437 121 L N -0.303 120.988 121.223 0.114 0.000 2.046 121 L HA -0.221 4.119 4.340 -0.000 0.000 0.208 121 L C 2.506 179.413 176.870 0.062 0.000 1.077 121 L CA 1.296 56.183 54.840 0.079 0.000 0.747 121 L CB -0.480 41.624 42.059 0.075 0.000 0.896 121 L HN 0.197 nan 8.230 nan 0.000 0.432 122 I N -0.126 120.497 120.570 0.088 0.000 2.335 122 I HA -0.283 3.887 4.170 -0.000 0.000 0.251 122 I C 2.449 178.586 176.117 0.033 0.000 1.129 122 I CA 1.364 62.690 61.300 0.043 0.000 1.402 122 I CB -0.292 37.746 38.000 0.064 0.000 1.069 122 I HN 0.279 nan 8.210 nan 0.000 0.424 123 E N 0.112 120.341 120.200 0.047 0.000 2.152 123 E HA -0.201 4.149 4.350 -0.000 0.000 0.192 123 E C 2.125 178.742 176.600 0.030 0.000 0.983 123 E CA 0.678 57.101 56.400 0.038 0.000 0.818 123 E CB -0.064 29.664 29.700 0.045 0.000 0.758 123 E HN 0.478 nan 8.360 nan 0.000 0.467 124 Q N -0.256 119.562 119.800 0.030 0.000 2.224 124 Q HA -0.048 4.292 4.340 -0.000 0.000 0.203 124 Q C 0.924 176.934 176.000 0.017 0.000 0.970 124 Q CA 1.100 56.916 55.803 0.022 0.000 0.865 124 Q CB 0.055 28.806 28.738 0.021 0.000 0.922 124 Q HN 0.372 nan 8.270 nan 0.000 0.445 125 G N 1.662 110.471 108.800 0.014 0.000 2.734 125 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.277 125 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.277 125 G C -0.423 174.489 174.900 0.020 0.000 1.099 125 G CA -0.347 44.762 45.100 0.015 0.000 1.218 125 G HN 0.131 nan 8.290 nan 0.000 0.554 126 I N 2.296 122.878 120.570 0.020 0.000 2.291 126 I HA 0.291 4.461 4.170 -0.000 0.000 0.292 126 I C -1.855 174.326 176.117 0.107 0.000 1.064 126 I CA -3.097 58.226 61.300 0.039 0.000 1.269 126 I CB 0.583 38.590 38.000 0.012 0.000 1.418 126 I HN 0.056 nan 8.210 nan 0.000 0.485 127 P HA 0.227 nan 4.420 nan 0.000 0.279 127 P C 0.752 178.076 177.300 0.040 0.000 1.239 127 P CA -0.549 62.592 63.100 0.068 0.000 0.789 127 P CB 1.337 33.040 31.700 0.006 0.000 0.933 128 K N 3.054 123.375 120.400 -0.132 0.000 2.032 128 K HA -0.202 4.118 4.320 -0.000 0.000 0.209 128 K C 1.775 178.253 176.600 -0.202 0.000 1.048 128 K CA 1.900 57.955 56.287 -0.386 0.000 0.927 128 K CB -0.718 31.128 32.500 -1.090 0.000 0.712 128 K HN 0.442 nan 8.250 nan 0.000 0.441 129 A N 1.158 123.876 122.820 -0.171 0.000 2.024 129 A HA -0.133 4.187 4.320 -0.000 0.000 0.220 129 A C 1.696 179.238 177.584 -0.070 0.000 1.164 129 A CA 1.393 53.362 52.037 -0.113 0.000 0.643 129 A CB -0.271 18.672 19.000 -0.095 0.000 0.806 129 A HN 0.218 nan 8.150 nan 0.000 0.451 130 K N -0.327 120.041 120.400 -0.052 0.000 2.459 130 K HA 0.184 4.504 4.320 -0.000 0.000 0.193 130 K C 1.531 178.115 176.600 -0.027 0.000 1.030 130 K CA 0.195 56.463 56.287 -0.031 0.000 1.026 130 K CB -0.196 32.293 32.500 -0.018 0.000 0.809 130 K HN 0.541 nan 8.250 nan 0.000 0.504 131 L N 0.767 121.972 121.223 -0.030 0.000 2.093 131 L HA -0.155 4.185 4.340 -0.000 0.000 0.208 131 L C 2.583 179.435 176.870 -0.031 0.000 1.085 131 L CA 1.116 55.943 54.840 -0.022 0.000 0.755 131 L CB -0.376 41.677 42.059 -0.009 0.000 0.904 131 L HN 0.168 nan 8.230 nan 0.000 0.435 132 K N 0.781 121.160 120.400 -0.035 0.000 2.001 132 K HA -0.260 4.060 4.320 -0.000 0.000 0.214 132 K C 1.914 178.496 176.600 -0.030 0.000 1.050 132 K CA 2.021 58.288 56.287 -0.033 0.000 0.934 132 K CB -0.058 32.422 32.500 -0.034 0.000 0.718 132 K HN 0.289 nan 8.250 nan 0.000 0.443 133 E N 0.396 120.579 120.200 -0.027 0.000 2.038 133 E HA -0.213 4.137 4.350 -0.000 0.000 0.195 133 E C 2.153 178.739 176.600 -0.023 0.000 1.000 133 E CA 1.733 58.120 56.400 -0.023 0.000 0.803 133 E CB -0.202 29.485 29.700 -0.020 0.000 0.750 133 E HN 0.359 nan 8.360 nan 0.000 0.448 134 I N 0.650 121.206 120.570 -0.024 0.000 2.151 134 I HA -0.316 3.854 4.170 -0.000 0.000 0.243 134 I C 2.383 178.483 176.117 -0.029 0.000 1.080 134 I CA 1.047 62.332 61.300 -0.024 0.000 1.339 134 I CB -0.282 37.704 38.000 -0.023 0.000 1.039 134 I HN 0.018 nan 8.210 nan 0.000 0.409 135 V N 0.769 120.663 119.914 -0.034 0.000 2.358 135 V HA -0.267 3.853 4.120 -0.000 0.000 0.246 135 V C 2.664 178.735 176.094 -0.038 0.000 1.047 135 V CA 1.893 64.168 62.300 -0.041 0.000 1.035 135 V CB -0.949 30.843 31.823 -0.051 0.000 0.658 135 V HN 0.508 nan 8.190 nan 0.000 0.452 136 A N 0.056 122.856 122.820 -0.032 0.000 1.933 136 A HA -0.236 4.084 4.320 -0.000 0.000 0.218 136 A C 1.806 179.376 177.584 -0.023 0.000 1.175 136 A CA 2.053 54.074 52.037 -0.027 0.000 0.628 136 A CB -0.528 18.459 19.000 -0.022 0.000 0.814 136 A HN 0.557 nan 8.150 nan 0.000 0.444 137 D N -0.016 120.371 120.400 -0.021 0.000 2.349 137 D HA 0.057 4.697 4.640 -0.000 0.000 0.224 137 D C 1.103 177.392 176.300 -0.019 0.000 1.029 137 D CA 0.795 54.785 54.000 -0.017 0.000 0.879 137 D CB -0.094 40.697 40.800 -0.015 0.000 0.906 137 D HN 0.532 nan 8.370 nan 0.000 0.528 138 S N -0.147 115.537 115.700 -0.026 0.000 2.669 138 S HA 0.176 4.646 4.470 -0.000 0.000 0.270 138 S C 0.501 175.081 174.600 -0.033 0.000 1.225 138 S CA -0.674 57.508 58.200 -0.030 0.000 0.991 138 S CB 1.565 64.743 63.200 -0.035 0.000 0.987 138 S HN -0.222 nan 8.310 nan 0.000 0.552 139 D N 0.562 120.940 120.400 -0.036 0.000 2.370 139 D HA 0.219 4.859 4.640 -0.000 0.000 0.230 139 D C 0.600 176.858 176.300 -0.069 0.000 1.143 139 D CA -0.071 53.905 54.000 -0.040 0.000 0.834 139 D CB -0.105 40.678 40.800 -0.028 0.000 0.944 139 D HN 0.307 nan 8.370 nan 0.000 0.504 143 K N 1.070 121.412 120.400 -0.098 0.000 2.414 143 K HA 0.077 4.397 4.320 -0.000 0.000 0.272 143 K C -0.063 176.612 176.600 0.126 0.000 0.993 143 K CA -0.030 56.230 56.287 -0.046 0.000 0.964 143 K CB 0.627 33.026 32.500 -0.167 0.000 0.925 143 K HN 0.496 nan 8.250 nan 0.000 0.487 144 E N 0.406 120.656 120.200 0.084 0.000 2.558 144 E HA -0.078 4.272 4.350 -0.000 0.000 0.255 144 E C 0.589 177.240 176.600 0.085 0.000 0.968 144 E CA 0.973 57.433 56.400 0.100 0.000 0.939 144 E CB 0.079 29.826 29.700 0.079 0.000 0.921 144 E HN 0.767 nan 8.360 nan 0.000 0.477 145 G N 3.531 112.367 108.800 0.059 0.000 2.159 145 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.227 145 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.227 145 G C 0.390 175.362 174.900 0.119 0.000 0.986 145 G CA 0.392 45.524 45.100 0.053 0.000 0.651 145 G HN 0.746 nan 8.290 nan 0.000 0.523 146 Y N 0.233 120.638 120.300 0.175 0.000 2.224 146 Y HA 0.200 4.750 4.550 -0.000 0.000 0.289 146 Y C 2.167 178.367 175.900 0.501 0.000 1.146 146 Y CA 1.691 60.001 58.100 0.350 0.000 1.182 146 Y CB -0.554 38.105 38.460 0.332 0.000 0.983 146 Y HN 0.328 nan 8.280 nan 0.000 0.524 147 E N 0.727 120.721 120.200 -0.344 0.000 2.077 147 E HA -0.217 4.133 4.350 -0.000 0.000 0.193 147 E C 2.158 178.849 176.600 0.152 0.000 0.989 147 E CA 1.446 57.788 56.400 -0.097 0.000 0.800 147 E CB -0.299 29.203 29.700 -0.329 0.000 0.746 147 E HN 0.497 nan 8.360 nan 0.000 0.452 148 N N -0.584 118.180 118.700 0.107 0.000 2.106 148 N HA -0.154 4.586 4.740 -0.000 0.000 0.188 148 N C 1.709 177.344 175.510 0.209 0.000 1.029 148 N CA 1.009 54.143 53.050 0.140 0.000 0.848 148 N CB -0.284 38.266 38.487 0.104 0.000 1.007 148 N HN 0.165 nan 8.380 nan 0.000 0.423 149 F N 1.129 121.134 119.950 0.091 0.000 2.025 149 F HA -0.218 4.309 4.527 0.000 0.000 0.297 149 F C 1.983 177.810 175.800 0.045 0.000 1.132 149 F CA 1.723 59.730 58.000 0.012 0.000 1.191 149 F CB -0.802 38.139 39.000 -0.099 0.000 0.963 149 F HN -0.049 nan 8.300 nan 0.000 0.481 150 F N 0.278 120.364 119.950 0.227 0.000 2.259 150 F HA 0.061 4.588 4.527 -0.000 0.000 0.298 150 F C 2.620 178.506 175.800 0.144 0.000 1.088 150 F CA 1.183 59.286 58.000 0.172 0.000 1.358 150 F CB -1.252 37.986 39.000 0.397 0.000 1.040 150 F HN 0.084 nan 8.300 nan 0.000 0.505 151 G N -0.215 108.776 108.800 0.320 0.000 2.394 151 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.215 151 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.215 151 G C 1.846 176.786 174.900 0.066 0.000 1.165 151 G CA 0.421 45.607 45.100 0.143 0.000 0.784 151 G HN 0.036 nan 8.290 nan 0.000 0.535 152 K N 0.463 120.911 120.400 0.079 0.000 2.057 152 K HA 0.080 4.399 4.320 -0.000 0.000 0.207 152 K C 2.519 179.186 176.600 0.112 0.000 1.049 152 K CA 0.549 56.899 56.287 0.106 0.000 0.931 152 K CB -0.819 31.721 32.500 0.065 0.000 0.714 152 K HN 0.347 nan 8.250 nan 0.000 0.440 153 L N 0.755 121.969 121.223 -0.014 0.000 1.994 153 L HA -0.242 4.098 4.340 -0.000 0.000 0.208 153 L C 2.735 179.631 176.870 0.043 0.000 1.071 153 L CA 1.452 56.272 54.840 -0.034 0.000 0.745 153 L CB -0.495 41.446 42.059 -0.198 0.000 0.892 153 L HN 0.157 nan 8.230 nan 0.000 0.431 154 Q N 0.268 120.086 119.800 0.031 0.000 2.124 154 Q HA -0.280 4.060 4.340 -0.000 0.000 0.202 154 Q C 2.113 178.070 176.000 -0.072 0.000 0.977 154 Q CA 1.905 57.684 55.803 -0.041 0.000 0.850 154 Q CB -0.275 28.287 28.738 -0.294 0.000 0.901 154 Q HN 0.498 nan 8.270 nan 0.000 0.429 155 Q N -1.196 118.563 119.800 -0.069 0.000 2.170 155 Q HA -0.207 4.133 4.340 -0.000 0.000 0.203 155 Q C 0.652 176.482 176.000 -0.284 0.000 0.976 155 Q CA 1.795 57.504 55.803 -0.157 0.000 0.858 155 Q CB -0.069 28.587 28.738 -0.138 0.000 0.907 155 Q HN 0.647 nan 8.270 nan 0.000 0.433 156 H N -1.614 117.441 119.070 -0.025 0.000 2.549 156 H HA 0.317 4.873 4.556 -0.000 0.000 0.279 156 H C 0.635 175.960 175.328 -0.006 0.000 1.018 156 H CA 0.470 56.510 56.048 -0.014 0.000 1.175 156 H CB 1.149 30.904 29.762 -0.012 0.000 1.485 156 H HN 0.467 nan 8.280 nan 0.000 0.543 157 G N 1.212 110.049 108.800 0.062 0.000 2.198 157 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.260 157 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.260 157 G C -0.088 174.855 174.900 0.072 0.000 1.025 157 G CA 0.054 45.185 45.100 0.052 0.000 0.769 157 G HN 0.216 nan 8.290 nan 0.000 0.507 158 I N 0.793 121.413 120.570 0.083 0.000 2.533 158 I HA 0.200 4.370 4.170 -0.000 0.000 0.284 158 I C -1.702 174.478 176.117 0.105 0.000 1.109 158 I CA -2.977 58.369 61.300 0.077 0.000 1.412 158 I CB 0.205 38.233 38.000 0.047 0.000 1.396 158 I HN -0.116 nan 8.210 nan 0.000 0.543 159 P HA 0.063 nan 4.420 nan 0.000 0.264 159 P C -0.595 176.859 177.300 0.257 0.000 1.193 159 P CA 0.221 63.444 63.100 0.205 0.000 0.763 159 P CB 0.538 32.339 31.700 0.169 0.000 0.810 160 V N 5.412 125.512 119.914 0.310 0.000 2.483 160 V HA 0.385 4.505 4.120 -0.000 0.000 0.297 160 V C -0.764 175.546 176.094 0.360 0.000 1.027 160 V CA -0.395 62.093 62.300 0.314 0.000 0.855 160 V CB 1.323 33.305 31.823 0.265 0.000 0.995 160 V HN 0.370 nan 8.190 nan 0.000 0.424 161 F N 6.535 126.595 119.950 0.184 0.000 2.366 161 F HA 0.622 5.149 4.527 -0.000 0.000 0.366 161 F C -0.127 175.764 175.800 0.153 0.000 1.096 161 F CA -0.625 57.384 58.000 0.015 0.000 1.060 161 F CB 0.775 39.722 39.000 -0.089 0.000 1.282 161 F HN 0.365 nan 8.300 nan 0.000 0.450 162 I N 6.642 127.167 120.570 -0.075 0.000 2.337 162 I HA 0.133 4.303 4.170 -0.000 0.000 0.291 162 I C -0.891 175.161 176.117 -0.109 0.000 1.046 162 I CA -0.370 60.960 61.300 0.050 0.000 1.324 162 I CB 0.593 38.658 38.000 0.108 0.000 1.409 162 I HN 0.430 nan 8.210 nan 0.000 0.494 163 F N 6.904 126.805 119.950 -0.081 0.000 2.366 163 F HA 0.449 4.976 4.527 0.000 0.000 0.366 163 F C -0.132 175.678 175.800 0.018 0.000 1.096 163 F CA -1.075 56.881 58.000 -0.073 0.000 1.060 163 F CB 1.194 40.312 39.000 0.198 0.000 1.282 163 F HN 0.318 nan 8.300 nan 0.000 0.450 164 S N 3.874 119.748 115.700 0.290 0.000 2.561 164 S HA 0.696 5.166 4.470 -0.000 0.000 0.303 164 S C 0.429 175.059 174.600 0.050 0.000 1.110 164 S CA -0.097 58.163 58.200 0.099 0.000 1.034 164 S CB 1.464 64.700 63.200 0.060 0.000 1.010 164 S HN 0.754 nan 8.310 nan 0.000 0.482 165 A N 3.964 126.778 122.820 -0.011 0.000 2.261 165 A HA 0.431 4.751 4.320 -0.000 0.000 0.208 165 A C 1.152 178.802 177.584 0.109 0.000 1.223 165 A CA 0.514 52.560 52.037 0.015 0.000 0.833 165 A CB -0.899 18.076 19.000 -0.041 0.000 0.830 165 A HN 0.901 nan 8.150 nan 0.000 0.483 166 G N -0.351 108.479 108.800 0.050 0.000 2.624 166 G HA2 0.457 4.417 3.960 -0.000 0.000 0.217 166 G HA3 0.457 4.417 3.960 -0.000 0.000 0.217 166 G C -0.044 174.856 174.900 0.000 0.000 1.506 166 G CA -0.604 44.517 45.100 0.036 0.000 1.072 166 G HN 0.256 nan 8.290 nan 0.000 0.568 167 I N 0.925 121.458 120.570 -0.063 0.000 2.339 167 I HA 0.272 4.442 4.170 -0.000 0.000 0.290 167 I C 1.556 177.465 176.117 -0.347 0.000 0.994 167 I CA -0.436 60.796 61.300 -0.113 0.000 1.191 167 I CB 1.840 39.822 38.000 -0.029 0.000 1.343 167 I HN 0.590 nan 8.210 nan 0.000 0.458 168 G N 3.920 112.309 108.800 -0.685 0.000 2.408 168 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.217 168 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.217 168 G C 0.874 175.275 174.900 -0.831 0.000 1.150 168 G CA 0.646 44.980 45.100 -1.276 0.000 0.776 168 G HN 0.645 nan 8.290 nan 0.000 0.542 169 D N 0.280 120.384 120.400 -0.494 0.000 2.117 169 D HA -0.093 4.547 4.640 -0.000 0.000 0.197 169 D C 2.643 178.872 176.300 -0.118 0.000 0.987 169 D CA 0.944 54.894 54.000 -0.083 0.000 0.829 169 D CB -0.263 40.575 40.800 0.064 0.000 0.961 169 D HN 0.222 nan 8.370 nan 0.000 0.460 170 V N 0.901 120.713 119.914 -0.170 0.000 2.261 170 V HA -0.208 3.911 4.120 -0.000 0.000 0.246 170 V C 2.397 178.342 176.094 -0.248 0.000 1.047 170 V CA 1.270 63.473 62.300 -0.162 0.000 1.015 170 V CB -0.627 31.117 31.823 -0.132 0.000 0.642 170 V HN 0.256 nan 8.190 nan 0.000 0.446 171 L N -0.076 120.910 121.223 -0.396 0.000 2.013 171 L HA -0.271 4.069 4.340 -0.000 0.000 0.212 171 L C 2.678 179.192 176.870 -0.593 0.000 1.073 171 L CA 2.079 56.505 54.840 -0.690 0.000 0.753 171 L CB -0.338 41.203 42.059 -0.864 0.000 0.890 171 L HN 0.431 nan 8.230 nan 0.000 0.432 172 E N -0.604 119.341 120.200 -0.425 0.000 2.106 172 E HA -0.278 4.072 4.350 -0.000 0.000 0.192 172 E C 2.006 178.491 176.600 -0.191 0.000 0.984 172 E CA 1.201 57.380 56.400 -0.368 0.000 0.806 172 E CB 0.005 29.689 29.700 -0.026 0.000 0.750 172 E HN 0.439 nan 8.360 nan 0.000 0.458 173 E N 0.765 120.886 120.200 -0.132 0.000 2.072 173 E HA -0.141 4.209 4.350 -0.000 0.000 0.191 173 E C 2.037 178.572 176.600 -0.109 0.000 0.985 173 E CA 0.764 57.115 56.400 -0.081 0.000 0.801 173 E CB -0.150 29.513 29.700 -0.062 0.000 0.750 173 E HN 0.008 nan 8.360 nan 0.000 0.452 174 V N 1.971 121.794 119.914 -0.151 0.000 2.231 174 V HA -0.328 3.792 4.120 -0.000 0.000 0.248 174 V C 2.519 178.515 176.094 -0.163 0.000 1.054 174 V CA 2.289 64.510 62.300 -0.132 0.000 1.015 174 V CB -0.934 30.837 31.823 -0.086 0.000 0.638 174 V HN 0.534 nan 8.190 nan 0.000 0.444 175 I N -1.041 119.385 120.570 -0.239 0.000 2.439 175 I HA -0.159 4.010 4.170 -0.000 0.000 0.251 175 I C 2.595 178.602 176.117 -0.185 0.000 1.139 175 I CA 1.829 62.954 61.300 -0.291 0.000 1.438 175 I CB -0.568 37.165 38.000 -0.444 0.000 1.085 175 I HN 0.164 nan 8.210 nan 0.000 0.427 176 R N 1.323 121.777 120.500 -0.077 0.000 2.066 176 R HA -0.159 4.181 4.340 -0.000 0.000 0.232 176 R C 2.338 178.619 176.300 -0.032 0.000 1.131 176 R CA 1.896 58.006 56.100 0.017 0.000 0.955 176 R CB -0.277 30.072 30.300 0.082 0.000 0.851 176 R HN 0.502 nan 8.270 nan 0.000 0.432 177 Q N -0.582 119.188 119.800 -0.050 0.000 2.291 177 Q HA -0.060 4.280 4.340 -0.000 0.000 0.206 177 Q C 1.721 177.696 176.000 -0.042 0.000 0.976 177 Q CA 1.244 57.021 55.803 -0.042 0.000 0.875 177 Q CB 0.116 28.826 28.738 -0.046 0.000 0.927 177 Q HN 0.435 nan 8.270 nan 0.000 0.450 178 A N 0.015 122.787 122.820 -0.080 0.000 2.208 178 A HA 0.269 4.589 4.320 -0.000 0.000 0.209 178 A C 1.530 179.129 177.584 0.024 0.000 1.161 178 A CA 0.684 52.687 52.037 -0.056 0.000 0.782 178 A CB -0.280 18.584 19.000 -0.227 0.000 0.816 178 A HN 0.424 nan 8.150 nan 0.000 0.477 179 G N -1.029 107.753 108.800 -0.030 0.000 2.179 179 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.257 179 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.257 179 G C 0.780 175.591 174.900 -0.148 0.000 1.010 179 G CA 0.997 46.081 45.100 -0.028 0.000 0.736 179 G HN 1.670 nan 8.290 nan 0.000 0.513 180 V N -3.865 115.860 119.914 -0.315 0.000 3.380 180 V HA 0.486 4.606 4.120 -0.000 0.000 0.307 180 V C 0.813 176.475 176.094 -0.720 0.000 1.434 180 V CA -0.332 61.578 62.300 -0.650 0.000 1.075 180 V CB 0.005 31.435 31.823 -0.654 0.000 0.954 180 V HN 0.444 nan 8.190 nan 0.000 0.444 181 Y N 4.188 124.137 120.300 -0.586 0.000 2.667 181 Y HA 0.425 4.975 4.550 0.000 0.000 0.340 181 Y C 0.656 176.413 175.900 -0.238 0.000 1.303 181 Y CA -1.515 56.386 58.100 -0.333 0.000 1.769 181 Y CB -1.337 37.001 38.460 -0.204 0.000 1.804 181 Y HN 0.442 nan 8.280 nan 0.000 0.451 182 H N 0.148 119.337 119.070 0.198 0.000 2.534 182 H HA 0.090 4.646 4.556 -0.000 0.000 0.364 182 H C 1.505 176.869 175.328 0.060 0.000 1.328 182 H CA 0.520 56.624 56.048 0.094 0.000 1.415 182 H CB 0.685 30.523 29.762 0.128 0.000 1.573 182 H HN 0.403 nan 8.280 nan 0.000 0.601 183 S N 0.603 116.402 115.700 0.166 0.000 2.419 183 S HA -0.213 4.257 4.470 -0.000 0.000 0.233 183 S C 1.349 176.028 174.600 0.132 0.000 1.016 183 S CA 1.220 59.469 58.200 0.081 0.000 0.974 183 S CB -0.320 62.910 63.200 0.049 0.000 0.786 183 S HN 0.756 nan 8.310 nan 0.000 0.492 184 N N 1.530 120.342 118.700 0.187 0.000 2.515 184 N HA -0.019 4.721 4.740 -0.000 0.000 0.185 184 N C -0.073 175.594 175.510 0.262 0.000 1.109 184 N CA 0.247 53.416 53.050 0.198 0.000 0.903 184 N CB -0.387 38.204 38.487 0.173 0.000 0.969 184 N HN 0.379 nan 8.380 nan 0.000 0.450 185 V N 1.409 121.506 119.914 0.305 0.000 2.333 185 V HA 0.212 4.332 4.120 -0.000 0.000 0.274 185 V C 0.237 176.520 176.094 0.316 0.000 1.028 185 V CA -0.816 61.699 62.300 0.358 0.000 0.851 185 V CB 1.172 33.279 31.823 0.474 0.000 1.000 185 V HN 0.131 nan 8.190 nan 0.000 0.456 186 K N 3.937 124.455 120.400 0.197 0.000 2.159 186 K HA 0.620 4.940 4.320 -0.000 0.000 0.266 186 K C -1.301 175.233 176.600 -0.110 0.000 0.975 186 K CA -0.469 55.852 56.287 0.055 0.000 0.865 186 K CB 1.970 34.432 32.500 -0.063 0.000 1.087 186 K HN 0.445 nan 8.250 nan 0.000 0.446 187 V N 4.627 124.509 119.914 -0.054 0.000 2.357 187 V HA 0.237 4.357 4.120 -0.000 0.000 0.284 187 V C -0.375 175.666 176.094 -0.088 0.000 1.018 187 V CA -0.899 61.342 62.300 -0.098 0.000 0.841 187 V CB 1.620 33.448 31.823 0.009 0.000 0.991 187 V HN 0.446 nan 8.190 nan 0.000 0.437 188 V N 4.798 124.525 119.914 -0.313 0.000 2.311 188 V HA 0.634 4.754 4.120 -0.000 0.000 0.275 188 V C 0.218 176.364 176.094 0.086 0.000 1.022 188 V CA 0.340 62.544 62.300 -0.160 0.000 0.830 188 V CB 1.198 32.699 31.823 -0.536 0.000 1.012 188 V HN 0.921 nan 8.190 nan 0.000 0.452 189 S N 3.687 119.537 115.700 0.251 0.000 2.819 189 S HA 0.467 4.937 4.470 -0.000 0.000 0.299 189 S C -0.889 173.789 174.600 0.129 0.000 1.192 189 S CA -0.835 57.406 58.200 0.067 0.000 0.847 189 S CB 1.606 64.652 63.200 -0.257 0.000 1.224 189 S HN 0.675 nan 8.310 nan 0.000 0.537 190 N N 1.828 120.544 118.700 0.026 0.000 2.448 190 N HA 0.293 5.033 4.740 -0.000 0.000 0.250 190 N C -0.979 174.617 175.510 0.144 0.000 1.136 190 N CA 0.298 53.429 53.050 0.135 0.000 0.953 190 N CB -0.336 38.185 38.487 0.056 0.000 1.251 190 N HN 0.311 nan 8.380 nan 0.000 0.502 194 F N 1.906 121.793 119.950 -0.104 0.000 2.470 194 F HA 0.437 4.964 4.527 -0.000 0.000 0.329 194 F C 0.944 176.708 175.800 -0.059 0.000 1.072 194 F CA -0.607 57.340 58.000 -0.088 0.000 0.989 194 F CB 1.223 40.176 39.000 -0.078 0.000 1.193 194 F HN 0.233 nan 8.300 nan 0.000 0.481 195 D N -0.226 120.256 120.400 0.136 0.000 2.529 195 D HA 0.160 4.800 4.640 -0.000 0.000 0.273 195 D C 0.772 177.111 176.300 0.065 0.000 1.197 195 D CA -0.448 53.593 54.000 0.069 0.000 1.070 195 D CB 0.240 41.063 40.800 0.038 0.000 1.134 195 D HN 0.633 nan 8.370 nan 0.000 0.590 196 E N -0.679 119.541 120.200 0.034 0.000 2.108 196 E HA -0.245 4.105 4.350 -0.000 0.000 0.203 196 E C 1.177 177.784 176.600 0.011 0.000 1.022 196 E CA 1.422 57.833 56.400 0.018 0.000 0.823 196 E CB -0.206 29.501 29.700 0.011 0.000 0.744 196 E HN 0.417 nan 8.360 nan 0.000 0.456 197 N N -0.398 118.311 118.700 0.016 0.000 2.461 197 N HA -0.014 4.726 4.740 -0.000 0.000 0.188 197 N C 0.743 176.251 175.510 -0.003 0.000 1.134 197 N CA 0.900 53.952 53.050 0.004 0.000 0.878 197 N CB 0.989 39.481 38.487 0.009 0.000 0.972 197 N HN 0.262 nan 8.380 nan 0.000 0.456 198 G N 0.754 109.562 108.800 0.014 0.000 2.225 198 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.264 198 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.264 198 G C -0.196 174.754 174.900 0.084 0.000 1.060 198 G CA 0.058 45.136 45.100 -0.036 0.000 0.833 198 G HN 0.168 nan 8.290 nan 0.000 0.498 199 V N 0.506 120.534 119.914 0.191 0.000 2.630 199 V HA 0.685 4.805 4.120 -0.000 0.000 0.305 199 V C 0.747 176.978 176.094 0.228 0.000 1.046 199 V CA -0.930 61.490 62.300 0.199 0.000 0.934 199 V CB 1.821 33.692 31.823 0.079 0.000 1.003 199 V HN 0.590 nan 8.190 nan 0.000 0.451 200 L N 4.534 125.806 121.223 0.081 0.000 2.462 200 L HA 0.260 4.600 4.340 -0.000 0.000 0.272 200 L C 1.013 177.769 176.870 -0.189 0.000 1.166 200 L CA 0.689 55.363 54.840 -0.276 0.000 0.880 200 L CB 0.271 42.129 42.059 -0.335 0.000 1.142 200 L HN 0.841 nan 8.230 nan 0.000 0.473 201 K N 3.215 123.472 120.400 -0.239 0.000 2.425 201 K HA 0.640 4.960 4.320 -0.000 0.000 0.201 201 K C 0.466 176.999 176.600 -0.112 0.000 1.128 201 K CA 0.131 56.345 56.287 -0.122 0.000 1.000 201 K CB 0.608 33.069 32.500 -0.066 0.000 0.961 201 K HN 0.725 nan 8.250 nan 0.000 0.555 202 G N 0.343 109.011 108.800 -0.220 0.000 2.348 202 G HA2 0.387 4.347 3.960 -0.000 0.000 0.296 202 G HA3 0.387 4.347 3.960 -0.000 0.000 0.296 202 G C -2.020 172.694 174.900 -0.311 0.000 1.258 202 G CA -0.979 44.060 45.100 -0.100 0.000 0.868 202 G HN 0.012 nan 8.290 nan 0.000 0.488 203 F N 1.074 120.953 119.950 -0.119 0.000 2.532 203 F HA 0.579 5.106 4.527 0.000 0.000 0.321 203 F C 0.632 176.409 175.800 -0.037 0.000 1.089 203 F CA -0.702 57.224 58.000 -0.123 0.000 0.926 203 F CB 2.486 41.383 39.000 -0.170 0.000 1.168 203 F HN 0.187 nan 8.300 nan 0.000 0.459 204 K N 1.755 122.228 120.400 0.123 0.000 2.237 204 K HA 0.559 4.879 4.320 -0.000 0.000 0.270 204 K C 0.628 177.316 176.600 0.146 0.000 1.015 204 K CA 0.322 56.674 56.287 0.108 0.000 0.949 204 K CB 0.691 33.242 32.500 0.086 0.000 0.976 204 K HN 0.884 nan 8.250 nan 0.000 0.472 205 G N 2.088 110.951 108.800 0.105 0.000 2.553 205 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.242 205 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.242 205 G C -0.914 174.051 174.900 0.109 0.000 1.277 205 G CA -0.453 44.707 45.100 0.101 0.000 0.910 205 G HN 0.614 nan 8.290 nan 0.000 0.576 206 E N -0.720 119.546 120.200 0.110 0.000 2.202 206 E HA 0.559 4.909 4.350 -0.000 0.000 0.272 206 E C 0.089 176.756 176.600 0.111 0.000 0.951 206 E CA -0.888 55.576 56.400 0.107 0.000 0.813 206 E CB 1.983 31.743 29.700 0.101 0.000 1.151 206 E HN 0.688 nan 8.360 nan 0.000 0.398 207 L N 3.624 124.905 121.223 0.096 0.000 2.462 207 L HA 0.194 4.534 4.340 -0.000 0.000 0.272 207 L C -0.984 175.892 176.870 0.009 0.000 1.166 207 L CA 0.593 55.470 54.840 0.062 0.000 0.880 207 L CB 0.123 42.207 42.059 0.042 0.000 1.142 207 L HN 0.451 nan 8.230 nan 0.000 0.473 208 I N 6.045 126.604 120.570 -0.018 0.000 2.315 208 I HA 0.317 4.487 4.170 -0.000 0.000 0.291 208 I C -0.078 175.846 176.117 -0.321 0.000 1.006 208 I CA -0.453 60.780 61.300 -0.113 0.000 1.265 208 I CB 0.542 38.566 38.000 0.041 0.000 1.387 208 I HN 0.815 nan 8.210 nan 0.000 0.475 209 H N 3.282 122.054 119.070 -0.497 0.000 2.927 209 H HA 0.375 4.931 4.556 -0.000 0.000 0.316 209 H C 0.514 175.524 175.328 -0.530 0.000 1.403 209 H CA -0.925 54.613 56.048 -0.851 0.000 1.288 209 H CB 0.885 29.875 29.762 -1.288 0.000 1.944 209 H HN 0.132 nan 8.280 nan 0.000 0.629 210 V N -0.402 119.295 119.914 -0.361 0.000 2.594 210 V HA -0.143 3.977 4.120 -0.000 0.000 0.253 210 V C 0.483 176.314 176.094 -0.438 0.000 1.069 210 V CA 1.767 63.810 62.300 -0.427 0.000 1.082 210 V CB -0.923 30.571 31.823 -0.549 0.000 0.680 210 V HN 0.652 nan 8.190 nan 0.000 0.469 211 F N 1.128 120.950 119.950 -0.213 0.000 2.721 211 F HA 0.318 4.845 4.527 -0.000 0.000 0.301 211 F C 1.420 176.959 175.800 -0.435 0.000 1.096 211 F CA 0.049 57.864 58.000 -0.309 0.000 1.308 211 F CB -0.348 38.440 39.000 -0.354 0.000 1.086 211 F HN 0.487 nan 8.300 nan 0.000 0.587 212 N N -0.038 118.328 118.700 -0.557 0.000 2.338 212 N HA 0.029 4.769 4.740 -0.000 0.000 0.251 212 N C 0.695 176.150 175.510 -0.091 0.000 1.199 212 N CA -0.022 52.886 53.050 -0.237 0.000 0.879 212 N CB -0.294 37.955 38.487 -0.396 0.000 1.159 212 N HN 0.122 nan 8.380 nan 0.000 0.514 213 K N -0.395 119.929 120.400 -0.128 0.000 2.365 213 K HA -0.142 4.178 4.320 -0.000 0.000 0.199 213 K C 1.248 177.964 176.600 0.193 0.000 1.045 213 K CA 0.636 56.839 56.287 -0.141 0.000 0.962 213 K CB -0.177 32.000 32.500 -0.538 0.000 0.759 213 K HN 0.376 nan 8.250 nan 0.000 0.469 214 H N 2.104 121.243 119.070 0.115 0.000 2.319 214 H HA -0.162 4.393 4.556 -0.000 0.000 0.299 214 H C 1.324 176.749 175.328 0.163 0.000 1.092 214 H CA 2.211 58.341 56.048 0.136 0.000 1.302 214 H CB 0.076 29.901 29.762 0.105 0.000 1.373 214 H HN 0.147 nan 8.280 nan 0.000 0.497 215 D N -0.347 120.133 120.400 0.134 0.000 2.088 215 D HA -0.144 4.496 4.640 -0.000 0.000 0.191 215 D C 2.490 178.849 176.300 0.099 0.000 0.992 215 D CA 1.647 55.697 54.000 0.083 0.000 0.831 215 D CB -1.191 39.709 40.800 0.166 0.000 0.973 215 D HN 0.603 nan 8.370 nan 0.000 0.447 216 G N 0.652 109.604 108.800 0.253 0.000 2.450 216 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.220 216 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.220 216 G C 1.701 176.705 174.900 0.174 0.000 1.130 216 G CA 1.443 46.724 45.100 0.303 0.000 0.760 216 G HN 0.423 nan 8.290 nan 0.000 0.557 217 A N 0.266 123.257 122.820 0.285 0.000 1.902 217 A HA 0.093 4.413 4.320 -0.000 0.000 0.217 217 A C 2.320 179.880 177.584 -0.039 0.000 1.181 217 A CA 1.384 53.496 52.037 0.126 0.000 0.623 217 A CB -0.341 18.774 19.000 0.192 0.000 0.818 217 A HN 0.308 nan 8.150 nan 0.000 0.443 218 L N -0.347 120.811 121.223 -0.108 0.000 2.217 218 L HA -0.033 4.307 4.340 -0.000 0.000 0.211 218 L C 1.759 178.623 176.870 -0.010 0.000 1.107 218 L CA 1.466 56.239 54.840 -0.111 0.000 0.783 218 L CB -0.217 41.715 42.059 -0.211 0.000 0.919 218 L HN 0.271 nan 8.230 nan 0.000 0.442 219 K N -0.201 120.213 120.400 0.023 0.000 2.589 219 K HA 0.105 4.425 4.320 -0.000 0.000 0.204 219 K C 0.392 177.039 176.600 0.078 0.000 1.029 219 K CA 0.027 56.345 56.287 0.052 0.000 1.177 219 K CB -0.089 32.447 32.500 0.060 0.000 0.902 219 K HN 0.258 nan 8.250 nan 0.000 0.501 220 N N 0.362 119.132 118.700 0.117 0.000 2.241 220 N HA 0.029 4.769 4.740 -0.000 0.000 0.238 220 N C 0.413 176.066 175.510 0.237 0.000 1.244 220 N CA 0.106 53.255 53.050 0.165 0.000 0.880 220 N CB 0.891 39.488 38.487 0.183 0.000 1.179 220 N HN -0.018 nan 8.380 nan 0.000 0.513 221 T N 1.335 116.002 114.554 0.189 0.000 2.634 221 T HA -0.274 4.076 4.350 -0.000 0.000 0.256 221 T C 1.247 176.011 174.700 0.106 0.000 1.131 221 T CA 1.986 64.171 62.100 0.142 0.000 1.149 221 T CB -0.279 68.635 68.868 0.076 0.000 0.849 221 T HN 0.249 nan 8.240 nan 0.000 0.457 222 D N -0.702 119.747 120.400 0.081 0.000 2.154 222 D HA -0.131 4.509 4.640 -0.000 0.000 0.190 222 D C 1.629 177.955 176.300 0.044 0.000 1.003 222 D CA 1.525 55.559 54.000 0.056 0.000 0.849 222 D CB -0.396 40.439 40.800 0.059 0.000 0.942 222 D HN 0.625 nan 8.370 nan 0.000 0.446 223 Y N -0.515 119.713 120.300 -0.120 0.000 2.153 223 Y HA -0.112 4.438 4.550 -0.000 0.000 0.289 223 Y C 2.057 177.754 175.900 -0.339 0.000 1.127 223 Y CA 1.341 59.275 58.100 -0.277 0.000 1.131 223 Y CB -0.510 37.678 38.460 -0.453 0.000 0.995 223 Y HN -0.110 nan 8.280 nan 0.000 0.505 224 F N 0.317 120.248 119.950 -0.033 0.000 2.365 224 F HA -0.140 4.387 4.527 -0.000 0.000 0.300 224 F C 2.671 178.388 175.800 -0.139 0.000 1.090 224 F CA 1.296 59.214 58.000 -0.137 0.000 1.408 224 F CB -0.744 38.209 39.000 -0.079 0.000 1.060 224 F HN 0.181 nan 8.300 nan 0.000 0.534 225 S N -0.720 114.998 115.700 0.030 0.000 2.446 225 S HA -0.121 4.349 4.470 -0.000 0.000 0.225 225 S C 1.698 176.270 174.600 -0.048 0.000 1.016 225 S CA 0.263 58.466 58.200 0.005 0.000 0.943 225 S CB -0.578 62.630 63.200 0.013 0.000 0.786 225 S HN 0.458 nan 8.310 nan 0.000 0.508 226 Q N 0.842 120.578 119.800 -0.106 0.000 2.291 226 Q HA 0.091 4.431 4.340 -0.000 0.000 0.206 226 Q C 0.880 176.793 176.000 -0.145 0.000 0.976 226 Q CA 0.832 56.556 55.803 -0.132 0.000 0.875 226 Q CB -0.426 28.203 28.738 -0.182 0.000 0.927 226 Q HN 0.562 nan 8.270 nan 0.000 0.450 227 L N 0.321 121.443 121.223 -0.167 0.000 3.094 227 L HA 0.180 4.520 4.340 -0.000 0.000 0.254 227 L C 1.268 178.116 176.870 -0.036 0.000 1.298 227 L CA -0.211 54.552 54.840 -0.129 0.000 1.050 227 L CB 0.291 42.217 42.059 -0.221 0.000 1.420 227 L HN -0.019 nan 8.230 nan 0.000 0.548 228 K N 0.263 120.648 120.400 -0.025 0.000 2.113 228 K HA -0.171 4.149 4.320 -0.000 0.000 0.208 228 K C 1.138 177.740 176.600 0.002 0.000 1.047 228 K CA 1.492 57.777 56.287 -0.003 0.000 0.928 228 K CB 0.122 32.617 32.500 -0.007 0.000 0.716 228 K HN 0.366 nan 8.250 nan 0.000 0.446 229 D N 0.381 120.780 120.400 -0.003 0.000 2.347 229 D HA -0.055 4.585 4.640 -0.000 0.000 0.215 229 D C -0.110 176.201 176.300 0.018 0.000 0.976 229 D CA 0.652 54.655 54.000 0.006 0.000 0.884 229 D CB -0.157 40.644 40.800 0.002 0.000 0.915 229 D HN 0.209 nan 8.370 nan 0.000 0.526 230 N N 0.413 119.126 118.700 0.021 0.000 3.245 230 N HA 0.008 4.748 4.740 -0.000 0.000 0.296 230 N C 0.722 176.266 175.510 0.057 0.000 1.254 230 N CA -0.159 52.917 53.050 0.042 0.000 1.190 230 N CB 0.516 39.030 38.487 0.046 0.000 1.460 230 N HN -0.083 nan 8.380 nan 0.000 0.538 231 S N -1.108 114.622 115.700 0.050 0.000 2.603 231 S HA 0.109 4.579 4.470 -0.000 0.000 0.220 231 S C 0.415 175.058 174.600 0.072 0.000 0.967 231 S CA -0.255 57.972 58.200 0.046 0.000 0.920 231 S CB -0.014 63.202 63.200 0.027 0.000 0.773 231 S HN 0.247 nan 8.310 nan 0.000 0.529 232 N N 1.458 120.215 118.700 0.096 0.000 2.424 232 N HA 0.610 5.350 4.740 -0.000 0.000 0.271 232 N C -1.388 174.191 175.510 0.114 0.000 0.985 232 N CA -0.374 52.752 53.050 0.126 0.000 0.921 232 N CB 1.341 39.900 38.487 0.120 0.000 1.149 232 N HN 0.192 nan 8.380 nan 0.000 0.492 233 I N 2.212 122.855 120.570 0.122 0.000 2.509 233 I HA 0.435 4.605 4.170 -0.000 0.000 0.293 233 I C -0.124 176.076 176.117 0.139 0.000 1.020 233 I CA -0.453 60.926 61.300 0.133 0.000 1.088 233 I CB 1.902 39.976 38.000 0.124 0.000 1.267 233 I HN 0.302 nan 8.210 nan 0.000 0.430 234 I N 6.542 127.206 120.570 0.157 0.000 2.312 234 I HA 0.377 4.547 4.170 -0.000 0.000 0.290 234 I C -0.594 175.646 176.117 0.206 0.000 1.008 234 I CA -0.526 60.878 61.300 0.173 0.000 1.226 234 I CB 1.200 39.306 38.000 0.177 0.000 1.371 234 I HN 0.368 nan 8.210 nan 0.000 0.468 235 L N 7.963 129.305 121.223 0.197 0.000 2.295 235 L HA 0.618 4.958 4.340 -0.000 0.000 0.285 235 L C -1.217 175.797 176.870 0.240 0.000 1.035 235 L CA -0.488 54.487 54.840 0.225 0.000 0.806 235 L CB 1.154 43.330 42.059 0.194 0.000 1.214 235 L HN 0.510 nan 8.230 nan 0.000 0.426 236 L N 5.261 126.635 121.223 0.251 0.000 2.362 236 L HA 0.906 5.246 4.340 -0.000 0.000 0.275 236 L C 0.097 177.116 176.870 0.248 0.000 0.998 236 L CA -0.269 54.707 54.840 0.226 0.000 0.820 236 L CB 1.835 44.009 42.059 0.192 0.000 1.270 236 L HN 0.694 nan 8.230 nan 0.000 0.415 237 G N 0.265 109.213 108.800 0.246 0.000 2.682 237 G HA2 0.442 4.401 3.960 -0.000 0.000 0.290 237 G HA3 0.442 4.401 3.960 -0.000 0.000 0.290 237 G C -0.833 174.172 174.900 0.176 0.000 1.425 237 G CA -0.179 45.066 45.100 0.243 0.000 0.807 237 G HN 0.641 nan 8.290 nan 0.000 0.482 238 D N -1.892 118.623 120.400 0.192 0.000 2.500 238 D HA 0.100 4.740 4.640 -0.000 0.000 0.218 238 D C 0.840 177.335 176.300 0.324 0.000 1.140 238 D CA 0.486 54.614 54.000 0.213 0.000 0.830 238 D CB 0.739 41.626 40.800 0.145 0.000 1.055 238 D HN 0.494 nan 8.370 nan 0.000 0.512 239 S N -0.377 115.493 115.700 0.283 0.000 2.607 239 S HA 0.210 4.680 4.470 -0.000 0.000 0.303 239 S C 1.085 175.807 174.600 0.203 0.000 1.086 239 S CA -0.502 57.866 58.200 0.280 0.000 0.995 239 S CB 2.805 66.106 63.200 0.167 0.000 1.084 239 S HN -0.187 nan 8.310 nan 0.000 0.507 240 Q N 1.532 121.396 119.800 0.107 0.000 2.197 240 Q HA -0.073 4.267 4.340 -0.000 0.000 0.207 240 Q C 2.069 178.086 176.000 0.029 0.000 0.984 240 Q CA 2.083 57.874 55.803 -0.020 0.000 0.869 240 Q CB -1.121 27.622 28.738 0.008 0.000 0.906 240 Q HN 0.985 nan 8.270 nan 0.000 0.426 241 G N 1.083 109.950 108.800 0.113 0.000 2.448 241 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.219 241 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.219 241 G C 0.907 175.814 174.900 0.012 0.000 1.127 241 G CA 0.686 45.842 45.100 0.093 0.000 0.766 241 G HN 0.282 nan 8.290 nan 0.000 0.552 242 D N 0.485 120.904 120.400 0.032 0.000 2.310 242 D HA -0.034 4.606 4.640 -0.000 0.000 0.212 242 D C 2.428 178.753 176.300 0.041 0.000 0.965 242 D CA 0.226 54.256 54.000 0.049 0.000 0.879 242 D CB -0.048 40.845 40.800 0.155 0.000 0.921 242 D HN 0.320 nan 8.370 nan 0.000 0.510 243 L N 0.097 121.289 121.223 -0.051 0.000 2.362 243 L HA -0.098 4.242 4.340 -0.000 0.000 0.219 243 L C 1.374 178.222 176.870 -0.036 0.000 1.134 243 L CA 0.720 55.477 54.840 -0.138 0.000 0.807 243 L CB -0.064 41.825 42.059 -0.283 0.000 0.927 243 L HN -0.094 nan 8.230 nan 0.000 0.447 247 D N 0.832 121.186 120.400 -0.077 0.000 2.309 247 D HA -0.019 4.621 4.640 -0.000 0.000 0.212 247 D C 1.711 177.909 176.300 -0.171 0.000 0.968 247 D CA 1.754 55.726 54.000 -0.047 0.000 0.882 247 D CB -0.069 40.811 40.800 0.134 0.000 0.918 247 D HN 0.544 nan 8.370 nan 0.000 0.503 248 G N -0.135 108.446 108.800 -0.365 0.000 3.189 248 G HA2 0.134 4.094 3.960 -0.000 0.000 0.225 248 G HA3 0.134 4.094 3.960 -0.000 0.000 0.225 248 G C 0.410 174.977 174.900 -0.554 0.000 1.159 248 G CA -0.213 44.626 45.100 -0.434 0.000 0.763 248 G HN 0.065 nan 8.290 nan 0.000 0.549 249 V N 1.632 121.239 119.914 -0.511 0.000 2.508 249 V HA 0.363 4.482 4.120 -0.000 0.000 0.281 249 V C 1.683 177.701 176.094 -0.127 0.000 1.041 249 V CA 0.143 62.241 62.300 -0.336 0.000 1.016 249 V CB 0.684 32.359 31.823 -0.248 0.000 0.984 249 V HN 0.389 nan 8.190 nan 0.000 0.478 250 A N 5.721 128.515 122.820 -0.044 0.000 1.877 250 A HA -0.176 4.144 4.320 -0.000 0.000 0.218 250 A C 0.933 178.504 177.584 -0.023 0.000 1.301 250 A CA 2.288 54.316 52.037 -0.014 0.000 0.699 250 A CB -0.445 18.563 19.000 0.014 0.000 0.844 250 A HN 0.958 nan 8.150 nan 0.000 0.464 251 N N -1.443 117.248 118.700 -0.016 0.000 2.296 251 N HA 0.465 5.205 4.740 -0.000 0.000 0.294 251 N C -1.651 173.846 175.510 -0.022 0.000 1.033 251 N CA -0.493 52.544 53.050 -0.021 0.000 0.839 251 N CB 1.998 40.475 38.487 -0.017 0.000 1.395 251 N HN 0.111 nan 8.380 nan 0.000 0.479 252 V N 1.877 121.771 119.914 -0.034 0.000 2.357 252 V HA 0.233 4.353 4.120 -0.000 0.000 0.284 252 V C 1.273 177.324 176.094 -0.072 0.000 1.018 252 V CA -0.480 61.799 62.300 -0.035 0.000 0.841 252 V CB 1.157 32.959 31.823 -0.034 0.000 0.991 252 V HN 0.894 nan 8.190 nan 0.000 0.437 253 E N 3.186 123.335 120.200 -0.084 0.000 2.079 253 E HA 0.113 4.463 4.350 -0.000 0.000 0.191 253 E C -0.227 176.089 176.600 -0.473 0.000 0.961 253 E CA 0.407 56.668 56.400 -0.230 0.000 0.823 253 E CB 0.381 30.003 29.700 -0.131 0.000 0.789 253 E HN 0.851 nan 8.360 nan 0.000 0.459 254 H N -0.656 118.423 119.070 0.016 0.000 2.759 254 H HA 0.472 5.028 4.556 -0.000 0.000 0.354 254 H C -1.230 174.116 175.328 0.031 0.000 1.074 254 H CA -0.570 55.490 56.048 0.020 0.000 1.226 254 H CB 2.191 31.965 29.762 0.019 0.000 1.648 254 H HN 0.080 nan 8.280 nan 0.000 0.529 255 I N 3.359 124.011 120.570 0.137 0.000 2.533 255 I HA 0.369 4.539 4.170 -0.000 0.000 0.290 255 I C -1.677 174.507 176.117 0.111 0.000 1.056 255 I CA -1.140 60.225 61.300 0.108 0.000 1.057 255 I CB 1.404 39.443 38.000 0.065 0.000 1.240 255 I HN 0.425 nan 8.210 nan 0.000 0.423 256 L N 7.986 129.280 121.223 0.119 0.000 2.313 256 L HA 0.522 4.862 4.340 -0.000 0.000 0.283 256 L C -1.111 175.843 176.870 0.139 0.000 1.013 256 L CA -0.165 54.748 54.840 0.121 0.000 0.816 256 L CB 1.315 43.447 42.059 0.122 0.000 1.236 256 L HN 0.475 nan 8.230 nan 0.000 0.419 257 K N 6.512 127.003 120.400 0.150 0.000 2.339 257 K HA 0.569 4.889 4.320 -0.000 0.000 0.264 257 K C -1.195 175.597 176.600 0.320 0.000 0.986 257 K CA -0.274 56.149 56.287 0.227 0.000 0.866 257 K CB 1.488 34.063 32.500 0.125 0.000 1.103 257 K HN 0.504 nan 8.250 nan 0.000 0.441 258 I N 1.932 122.649 120.570 0.246 0.000 2.389 258 I HA 0.307 4.477 4.170 -0.000 0.000 0.288 258 I C 0.273 176.208 176.117 -0.303 0.000 0.999 258 I CA -0.636 60.656 61.300 -0.014 0.000 1.129 258 I CB 2.006 39.958 38.000 -0.081 0.000 1.288 258 I HN 0.621 nan 8.210 nan 0.000 0.444 259 G N 5.338 113.686 108.800 -0.754 0.000 2.417 259 G HA2 0.497 4.457 3.960 -0.000 0.000 0.320 259 G HA3 0.497 4.457 3.960 -0.000 0.000 0.320 259 G C -1.281 173.247 174.900 -0.620 0.000 1.204 259 G CA -0.338 44.027 45.100 -1.226 0.000 0.923 259 G HN 0.367 nan 8.290 nan 0.000 0.466 260 Y N 1.722 121.852 120.300 -0.284 0.000 2.436 260 Y HA 0.255 4.805 4.550 -0.000 0.000 0.343 260 Y C 0.357 176.151 175.900 -0.177 0.000 1.008 260 Y CA -0.487 57.501 58.100 -0.188 0.000 1.241 260 Y CB 1.630 39.999 38.460 -0.152 0.000 1.153 260 Y HN 0.374 nan 8.280 nan 0.000 0.521 261 L N 5.073 126.199 121.223 -0.161 0.000 2.287 261 L HA 0.400 4.740 4.340 -0.000 0.000 0.280 261 L C 0.205 176.887 176.870 -0.314 0.000 1.055 261 L CA 0.170 54.788 54.840 -0.370 0.000 0.863 261 L CB 0.068 41.806 42.059 -0.537 0.000 1.245 261 L HN 0.574 nan 8.230 nan 0.000 0.432 262 N N 2.419 120.892 118.700 -0.378 0.000 2.353 262 N HA 0.089 4.829 4.740 -0.000 0.000 0.185 262 N C -0.549 174.495 175.510 -0.776 0.000 1.098 262 N CA 0.225 52.907 53.050 -0.614 0.000 0.872 262 N CB 0.298 38.253 38.487 -0.887 0.000 0.970 262 N HN 0.709 nan 8.380 nan 0.000 0.467 263 D N -1.231 118.877 120.400 -0.486 0.000 2.783 263 D HA 0.189 4.829 4.640 -0.000 0.000 0.253 263 D C -0.951 175.234 176.300 -0.191 0.000 1.206 263 D CA -0.537 53.261 54.000 -0.335 0.000 0.740 263 D CB 0.816 41.414 40.800 -0.337 0.000 1.313 263 D HN -0.127 nan 8.370 nan 0.000 0.427 264 R N 1.045 121.493 120.500 -0.087 0.000 3.333 264 R HA -0.146 4.194 4.340 -0.000 0.000 0.256 264 R C 0.726 176.965 176.300 -0.102 0.000 1.010 264 R CA 0.552 56.621 56.100 -0.051 0.000 0.680 264 R CB -2.271 28.023 30.300 -0.010 0.000 1.102 264 R HN 0.286 nan 8.270 nan 0.000 0.440 265 V N -0.014 119.832 119.914 -0.113 0.000 2.307 265 V HA -0.223 3.897 4.120 -0.000 0.000 0.245 265 V C 1.974 178.015 176.094 -0.089 0.000 1.045 265 V CA 2.291 64.510 62.300 -0.135 0.000 1.024 265 V CB -0.172 31.576 31.823 -0.125 0.000 0.651 265 V HN 0.316 nan 8.190 nan 0.000 0.449 266 D N -0.402 119.967 120.400 -0.052 0.000 2.117 266 D HA -0.172 4.468 4.640 -0.000 0.000 0.198 266 D C 2.192 178.482 176.300 -0.016 0.000 0.982 266 D CA 1.390 55.373 54.000 -0.028 0.000 0.828 266 D CB -0.187 40.602 40.800 -0.018 0.000 0.967 266 D HN 0.549 nan 8.370 nan 0.000 0.464 267 E N 0.049 120.241 120.200 -0.013 0.000 2.058 267 E HA -0.157 4.193 4.350 -0.000 0.000 0.194 267 E C 1.770 178.381 176.600 0.019 0.000 0.997 267 E CA 0.891 57.294 56.400 0.005 0.000 0.801 267 E CB 0.002 29.708 29.700 0.010 0.000 0.746 267 E HN 0.266 nan 8.360 nan 0.000 0.450 268 L N 0.267 121.485 121.223 -0.008 0.000 2.556 268 L HA 0.029 4.369 4.340 -0.000 0.000 0.226 268 L C 2.262 179.174 176.870 0.070 0.000 1.089 268 L CA -0.340 54.525 54.840 0.041 0.000 0.864 268 L CB 0.008 42.035 42.059 -0.053 0.000 1.067 268 L HN 0.182 nan 8.230 nan 0.000 0.477 269 L N 1.192 122.410 121.223 -0.009 0.000 2.013 269 L HA -0.267 4.073 4.340 -0.000 0.000 0.212 269 L C 2.489 179.417 176.870 0.095 0.000 1.073 269 L CA 2.232 57.081 54.840 0.015 0.000 0.753 269 L CB -0.427 41.621 42.059 -0.018 0.000 0.890 269 L HN 0.361 nan 8.230 nan 0.000 0.432 270 E N -0.909 119.339 120.200 0.081 0.000 2.072 270 E HA -0.294 4.056 4.350 -0.000 0.000 0.191 270 E C 2.203 178.871 176.600 0.114 0.000 0.985 270 E CA 1.298 57.747 56.400 0.081 0.000 0.801 270 E CB -0.141 29.591 29.700 0.053 0.000 0.750 270 E HN 0.287 nan 8.360 nan 0.000 0.452 271 K N -0.242 120.247 120.400 0.149 0.000 2.057 271 K HA -0.097 4.223 4.320 -0.000 0.000 0.207 271 K C 0.098 176.813 176.600 0.192 0.000 1.049 271 K CA 0.968 57.347 56.287 0.154 0.000 0.931 271 K CB -0.598 32.002 32.500 0.167 0.000 0.714 271 K HN 0.123 nan 8.250 nan 0.000 0.440 275 S N -1.202 114.496 115.700 -0.003 0.000 2.502 275 S HA 0.204 4.674 4.470 -0.000 0.000 0.228 275 S C 0.607 175.106 174.600 -0.168 0.000 1.061 275 S CA -0.017 58.113 58.200 -0.117 0.000 0.935 275 S CB 0.344 63.413 63.200 -0.218 0.000 0.809 275 S HN 0.083 nan 8.310 nan 0.000 0.510 276 Y N 2.741 123.010 120.300 -0.053 0.000 2.320 276 Y HA 0.398 4.948 4.550 -0.000 0.000 0.324 276 Y C 1.143 177.046 175.900 0.006 0.000 1.190 276 Y CA -0.734 57.350 58.100 -0.027 0.000 1.215 276 Y CB 0.767 39.212 38.460 -0.025 0.000 1.221 276 Y HN 0.040 nan 8.280 nan 0.000 0.486 277 D N 1.554 122.068 120.400 0.190 0.000 2.103 277 D HA -0.022 4.618 4.640 -0.000 0.000 0.199 277 D C 0.086 176.458 176.300 0.121 0.000 0.978 277 D CA 1.619 55.696 54.000 0.128 0.000 0.829 277 D CB 0.381 41.250 40.800 0.114 0.000 0.981 277 D HN 0.333 nan 8.370 nan 0.000 0.464 278 I N 1.287 121.922 120.570 0.107 0.000 2.406 278 I HA 0.192 4.362 4.170 -0.000 0.000 0.290 278 I C -0.626 175.458 176.117 -0.055 0.000 0.999 278 I CA -0.734 60.582 61.300 0.026 0.000 1.124 278 I CB 2.770 40.760 38.000 -0.017 0.000 1.289 278 I HN -0.365 nan 8.210 nan 0.000 0.441 279 V N 7.260 127.132 119.914 -0.069 0.000 2.417 279 V HA 0.409 4.529 4.120 -0.000 0.000 0.291 279 V C -0.084 175.887 176.094 -0.206 0.000 1.024 279 V CA -0.527 61.699 62.300 -0.123 0.000 0.861 279 V CB 1.808 33.629 31.823 -0.004 0.000 0.985 279 V HN 0.473 nan 8.190 nan 0.000 0.436 280 L N 5.683 126.709 121.223 -0.329 0.000 2.301 280 L HA 0.467 4.807 4.340 -0.000 0.000 0.278 280 L C -0.453 176.299 176.870 -0.197 0.000 1.022 280 L CA -0.625 54.022 54.840 -0.323 0.000 0.854 280 L CB 1.568 43.281 42.059 -0.576 0.000 1.226 280 L HN 0.381 nan 8.230 nan 0.000 0.429 281 V N 4.278 124.109 119.914 -0.138 0.000 2.427 281 V HA 0.128 4.248 4.120 -0.000 0.000 0.268 281 V C 0.682 176.727 176.094 -0.082 0.000 1.046 281 V CA -0.588 61.641 62.300 -0.119 0.000 0.970 281 V CB 0.429 32.189 31.823 -0.105 0.000 1.001 281 V HN 0.767 nan 8.190 nan 0.000 0.476 282 K N 2.064 122.409 120.400 -0.092 0.000 3.150 282 K HA -0.204 4.116 4.320 -0.000 0.000 0.267 282 K C -0.030 176.569 176.600 -0.001 0.000 1.028 282 K CA 0.629 56.875 56.287 -0.068 0.000 0.753 282 K CB -0.508 31.952 32.500 -0.065 0.000 1.288 282 K HN 0.837 nan 8.250 nan 0.000 0.473 283 E N 1.277 121.508 120.200 0.052 0.000 2.165 283 E HA 0.183 4.533 4.350 -0.000 0.000 0.266 283 E C -0.000 176.673 176.600 0.122 0.000 0.889 283 E CA -0.547 55.908 56.400 0.092 0.000 0.756 283 E CB 0.990 30.750 29.700 0.100 0.000 1.131 283 E HN 0.104 nan 8.360 nan 0.000 0.411 284 E N 2.128 122.371 120.200 0.071 0.000 2.499 284 E HA 0.151 4.501 4.350 -0.000 0.000 0.199 284 E C -0.385 176.225 176.600 0.018 0.000 1.016 284 E CA 0.002 56.418 56.400 0.027 0.000 0.933 284 E CB 0.328 30.065 29.700 0.063 0.000 1.050 284 E HN 0.465 nan 8.360 nan 0.000 0.462 285 S N -0.842 114.890 115.700 0.054 0.000 2.677 285 S HA 0.548 5.018 4.470 -0.000 0.000 0.304 285 S C 0.340 174.980 174.600 0.066 0.000 1.108 285 S CA -0.745 57.483 58.200 0.046 0.000 0.944 285 S CB 1.199 64.428 63.200 0.049 0.000 1.127 285 S HN 0.083 nan 8.310 nan 0.000 0.511 286 L N 1.035 122.277 121.223 0.031 0.000 2.910 286 L HA 0.315 4.655 4.340 -0.000 0.000 0.252 286 L C 2.153 179.045 176.870 0.036 0.000 1.195 286 L CA 0.026 54.870 54.840 0.007 0.000 1.003 286 L CB -0.157 41.830 42.059 -0.120 0.000 1.328 286 L HN 0.967 nan 8.230 nan 0.000 0.540 287 E N -0.217 120.002 120.200 0.032 0.000 2.106 287 E HA -0.156 4.194 4.350 -0.000 0.000 0.192 287 E C 1.826 178.432 176.600 0.009 0.000 0.984 287 E CA 1.284 57.703 56.400 0.032 0.000 0.806 287 E CB -0.166 29.550 29.700 0.026 0.000 0.750 287 E HN 0.252 nan 8.360 nan 0.000 0.458 288 V N 1.465 121.333 119.914 -0.077 0.000 2.295 288 V HA -0.248 3.872 4.120 -0.000 0.000 0.246 288 V C 2.445 178.525 176.094 -0.024 0.000 1.049 288 V CA 1.653 63.839 62.300 -0.191 0.000 1.024 288 V CB -0.242 31.304 31.823 -0.462 0.000 0.648 288 V HN 0.324 nan 8.190 nan 0.000 0.447 289 V N 0.538 120.463 119.914 0.017 0.000 2.307 289 V HA -0.241 3.879 4.120 -0.000 0.000 0.245 289 V C 2.355 178.556 176.094 0.179 0.000 1.045 289 V CA 2.401 64.775 62.300 0.124 0.000 1.024 289 V CB -0.658 31.261 31.823 0.160 0.000 0.651 289 V HN 0.617 nan 8.190 nan 0.000 0.449 290 N N 1.021 119.828 118.700 0.178 0.000 2.094 290 N HA -0.178 4.562 4.740 -0.000 0.000 0.191 290 N C 2.109 177.694 175.510 0.126 0.000 1.023 290 N CA 2.032 55.182 53.050 0.166 0.000 0.857 290 N CB -0.674 37.901 38.487 0.148 0.000 1.013 290 N HN 0.743 nan 8.380 nan 0.000 0.426 291 S N 0.407 116.185 115.700 0.130 0.000 2.399 291 S HA -0.047 4.423 4.470 -0.000 0.000 0.231 291 S C 2.073 176.763 174.600 0.150 0.000 1.022 291 S CA 0.705 58.994 58.200 0.149 0.000 0.983 291 S CB -0.539 62.784 63.200 0.205 0.000 0.803 291 S HN 0.299 nan 8.310 nan 0.000 0.480 292 I N 1.349 122.023 120.570 0.174 0.000 2.286 292 I HA -0.060 4.110 4.170 -0.000 0.000 0.245 292 I C 2.398 178.557 176.117 0.070 0.000 1.104 292 I CA 0.855 62.234 61.300 0.133 0.000 1.397 292 I CB -0.424 37.676 38.000 0.166 0.000 1.072 292 I HN 0.248 nan 8.210 nan 0.000 0.417 293 L N 0.331 121.599 121.223 0.075 0.000 2.079 293 L HA -0.260 4.080 4.340 -0.000 0.000 0.210 293 L C 2.689 179.551 176.870 -0.014 0.000 1.081 293 L CA 1.359 56.212 54.840 0.020 0.000 0.752 293 L CB -0.644 41.430 42.059 0.025 0.000 0.896 293 L HN 0.314 nan 8.230 nan 0.000 0.433 294 Q N 0.603 120.415 119.800 0.020 0.000 2.050 294 Q HA -0.187 4.153 4.340 -0.000 0.000 0.202 294 Q C 2.150 178.145 176.000 -0.008 0.000 0.980 294 Q CA 1.630 57.439 55.803 0.011 0.000 0.840 294 Q CB -0.001 28.761 28.738 0.040 0.000 0.898 294 Q HN 0.215 nan 8.270 nan 0.000 0.424 295 K N -0.578 119.822 120.400 -0.001 0.000 2.147 295 K HA -0.057 4.263 4.320 -0.000 0.000 0.205 295 K C 2.057 178.633 176.600 -0.041 0.000 1.049 295 K CA 1.687 57.963 56.287 -0.019 0.000 0.936 295 K CB -0.264 32.222 32.500 -0.024 0.000 0.722 295 K HN 0.311 nan 8.250 nan 0.000 0.446 296 T N 1.690 116.215 114.554 -0.047 0.000 2.852 296 T HA 0.082 4.432 4.350 -0.000 0.000 0.256 296 T C 1.396 176.028 174.700 -0.112 0.000 1.038 296 T CA 0.292 62.353 62.100 -0.066 0.000 1.141 296 T CB 0.030 68.869 68.868 -0.049 0.000 0.869 296 T HN -0.013 nan 8.240 nan 0.000 0.439 297 L N 0.000 121.116 121.223 -0.179 0.000 2.949 297 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 297 L CA 0.000 54.609 54.840 -0.385 0.000 0.813 297 L CB 0.000 41.659 42.059 -0.667 0.000 0.961 297 L HN 0.000 nan 8.230 nan 0.000 0.502