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 3c89_1_A DATA FIRST_RESID 2 DATA SEQUENCE PFVNKQFNYK DPVNGVDIAY IKIPNAGQMQ PVKAFKIHNK IWVIPERDTF DATA SEQUENCE TNPEEGDLNP PPEAKQVPVS YYDSTYLSTD NEKDNYLKGV TKLFERIYST DATA SEQUENCE DLGRMLLTSI VRGIPFWGGS TIDTELKVID TNCINVIQPD GSYRSEELNL DATA SEQUENCE VIIGPSADII QFECKSFGHE VLNLTRNGYG STQYIRFSPD FTFGFEESLE DATA SEQUENCE VDTNPLLGAG KFATDPAVTL AHELIHAGHR LYGIAINPNR VFKVNTNAYY DATA SEQUENCE EMSGLEVSFE ELRTFGGHDA KFIDSLQENE FRLYYYNKFK DIASTLNKAK DATA SEQUENCE SIVGTTASLQ YMKNVFKEKY LLSEDTSGKF SVDKLKFDKL YKMLTEIYTE DATA SEQUENCE DNFVKFFKVL NRKTYLNFDK AVFKINIVPK VNYTIYDGFN LRNTNLAANF DATA SEQUENCE NGQNTEINNM NFTKLKNFTG LF 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.393 177.300 0.155 0.000 1.155 2 P CA 0.000 63.223 63.100 0.205 0.000 0.800 2 P CB 0.000 31.767 31.700 0.111 0.000 0.726 3 F N 1.098 121.003 119.950 -0.074 0.000 2.186 3 F HA 0.034 4.563 4.527 0.003 0.000 0.299 3 F C 0.686 176.430 175.800 -0.094 0.000 1.090 3 F CA 1.165 58.935 58.000 -0.384 0.000 1.307 3 F CB 0.421 39.053 39.000 -0.615 0.000 1.019 3 F HN 0.098 nan 8.300 nan 0.000 0.489 4 V N 2.247 122.158 119.914 -0.005 0.000 2.311 4 V HA 0.163 4.284 4.120 0.003 0.000 0.275 4 V C 0.538 176.569 176.094 -0.104 0.000 1.022 4 V CA -0.620 61.631 62.300 -0.082 0.000 0.830 4 V CB 0.892 32.715 31.823 0.001 0.000 1.012 4 V HN 0.185 nan 8.190 nan 0.000 0.452 5 N N 3.362 121.962 118.700 -0.166 0.000 2.521 5 N HA 0.067 4.809 4.740 0.003 0.000 0.188 5 N C 0.278 175.647 175.510 -0.235 0.000 1.146 5 N CA 0.461 53.413 53.050 -0.164 0.000 0.893 5 N CB 0.400 38.790 38.487 -0.162 0.000 0.975 5 N HN 0.591 nan 8.380 nan 0.000 0.451 6 K N 0.746 120.925 120.400 -0.369 0.000 2.443 6 K HA 0.258 4.580 4.320 0.003 0.000 0.252 6 K C -0.727 175.518 176.600 -0.591 0.000 0.933 6 K CA -0.588 55.340 56.287 -0.598 0.000 0.792 6 K CB 1.615 33.449 32.500 -1.110 0.000 1.185 6 K HN -0.189 nan 8.250 nan 0.000 0.425 7 Q N 3.315 122.893 119.800 -0.370 0.000 3.006 7 Q HA 0.181 4.523 4.340 0.003 0.000 0.260 7 Q C -0.492 175.420 176.000 -0.148 0.000 1.356 7 Q CA -0.114 55.573 55.803 -0.193 0.000 1.070 7 Q CB -0.498 28.183 28.738 -0.095 0.000 1.507 7 Q HN 0.358 nan 8.270 nan 0.000 0.568 8 F N 1.188 121.109 119.950 -0.047 0.000 2.628 8 F HA -0.065 4.463 4.527 0.003 0.000 0.362 8 F C 0.861 176.609 175.800 -0.087 0.000 1.148 8 F CA 0.430 58.397 58.000 -0.055 0.000 1.352 8 F CB 0.331 39.255 39.000 -0.125 0.000 1.081 8 F HN 0.247 nan 8.300 nan 0.000 0.605 9 N N 0.954 119.772 118.700 0.197 0.000 2.284 9 N HA 0.165 4.906 4.740 0.003 0.000 0.300 9 N C 0.057 175.648 175.510 0.135 0.000 1.047 9 N CA -0.762 52.360 53.050 0.119 0.000 0.821 9 N CB 1.180 39.737 38.487 0.117 0.000 1.337 9 N HN 0.569 nan 8.380 nan 0.000 0.482 10 Y N 2.143 122.437 120.300 -0.009 0.000 2.241 10 Y HA -0.156 4.395 4.550 0.002 0.000 0.286 10 Y C 1.143 177.197 175.900 0.256 0.000 1.166 10 Y CA 1.764 59.926 58.100 0.103 0.000 1.203 10 Y CB 0.214 38.713 38.460 0.064 0.000 0.977 10 Y HN 0.451 nan 8.280 nan 0.000 0.529 11 K N 0.449 120.930 120.400 0.135 0.000 2.487 11 K HA -0.012 4.310 4.320 0.003 0.000 0.192 11 K C -0.275 176.350 176.600 0.043 0.000 1.027 11 K CA 0.052 56.372 56.287 0.055 0.000 1.054 11 K CB -0.062 32.505 32.500 0.112 0.000 0.824 11 K HN 0.213 nan 8.250 nan 0.000 0.510 12 D N 3.103 123.561 120.400 0.097 0.000 2.455 12 D HA 0.012 4.653 4.640 0.003 0.000 0.241 12 D C -2.187 174.127 176.300 0.023 0.000 1.138 12 D CA -1.395 52.666 54.000 0.102 0.000 0.877 12 D CB 0.583 41.511 40.800 0.214 0.000 1.187 12 D HN 0.084 nan 8.370 nan 0.000 0.451 13 P HA -0.038 nan 4.420 nan 0.000 0.268 13 P C -0.010 177.258 177.300 -0.053 0.000 1.205 13 P CA -0.392 62.698 63.100 -0.016 0.000 0.771 13 P CB 0.522 32.225 31.700 0.005 0.000 0.858 14 V N 0.598 120.457 119.914 -0.091 0.000 2.872 14 V HA 0.116 4.238 4.120 0.003 0.000 0.307 14 V C 0.985 177.042 176.094 -0.063 0.000 1.072 14 V CA 0.203 62.422 62.300 -0.134 0.000 1.148 14 V CB -0.255 31.496 31.823 -0.120 0.000 0.954 14 V HN 0.725 nan 8.190 nan 0.000 0.490 15 N N 1.024 119.685 118.700 -0.065 0.000 2.143 15 N HA 0.316 5.057 4.740 0.003 0.000 0.222 15 N C 1.121 176.617 175.510 -0.023 0.000 1.264 15 N CA 0.296 53.328 53.050 -0.030 0.000 0.897 15 N CB 0.781 39.260 38.487 -0.014 0.000 1.092 15 N HN 1.627 nan 8.380 nan 0.000 0.516 16 G N -0.544 108.238 108.800 -0.029 0.000 2.175 16 G HA2 -0.306 3.656 3.960 0.003 0.000 0.265 16 G HA3 -0.306 3.656 3.960 0.003 0.000 0.265 16 G C 0.462 175.379 174.900 0.029 0.000 0.979 16 G CA 0.954 46.050 45.100 -0.006 0.000 0.663 16 G HN 0.289 nan 8.290 nan 0.000 0.533 17 V N 0.230 120.158 119.914 0.023 0.000 3.444 17 V HA 0.208 4.329 4.120 0.003 0.000 0.210 17 V C 1.833 177.934 176.094 0.011 0.000 1.217 17 V CA 1.602 63.924 62.300 0.037 0.000 1.302 17 V CB 0.137 31.961 31.823 0.002 0.000 1.341 17 V HN 0.386 nan 8.190 nan 0.000 0.522 18 D N -0.386 119.964 120.400 -0.083 0.000 2.433 18 D HA 0.212 4.854 4.640 0.003 0.000 0.211 18 D C 0.228 176.312 176.300 -0.359 0.000 1.114 18 D CA 0.270 54.108 54.000 -0.270 0.000 0.837 18 D CB 0.517 41.244 40.800 -0.122 0.000 0.984 18 D HN 0.432 nan 8.370 nan 0.000 0.505 19 I N 0.880 121.300 120.570 -0.249 0.000 2.503 19 I HA 0.653 4.824 4.170 0.003 0.000 0.282 19 I C -0.822 175.101 176.117 -0.323 0.000 1.059 19 I CA -0.729 60.292 61.300 -0.465 0.000 1.081 19 I CB 1.779 39.568 38.000 -0.353 0.000 1.210 19 I HN 0.038 nan 8.210 nan 0.000 0.450 20 A N 4.668 127.288 122.820 -0.333 0.000 2.599 20 A HA 0.746 5.067 4.320 0.003 0.000 0.290 20 A C -2.038 175.350 177.584 -0.327 0.000 1.101 20 A CA -0.490 51.412 52.037 -0.224 0.000 0.674 20 A CB 1.165 20.156 19.000 -0.015 0.000 1.277 20 A HN 0.444 nan 8.150 nan 0.000 0.419 21 Y N 0.562 120.782 120.300 -0.133 0.000 2.313 21 Y HA 0.583 5.134 4.550 0.003 0.000 0.332 21 Y C 0.696 176.533 175.900 -0.106 0.000 1.071 21 Y CA 0.409 58.437 58.100 -0.119 0.000 1.169 21 Y CB 1.132 39.528 38.460 -0.107 0.000 1.192 21 Y HN 0.693 nan 8.280 nan 0.000 0.487 22 I N -0.420 120.165 120.570 0.026 0.000 3.174 22 I HA 0.724 4.896 4.170 0.003 0.000 0.313 22 I C -1.544 174.565 176.117 -0.014 0.000 1.155 22 I CA -1.369 59.915 61.300 -0.026 0.000 0.977 22 I CB 2.866 40.734 38.000 -0.221 0.000 1.248 22 I HN 0.322 nan 8.210 nan 0.000 0.453 23 K N 3.208 123.595 120.400 -0.022 0.000 2.422 23 K HA 0.620 4.942 4.320 0.003 0.000 0.251 23 K C -1.100 175.437 176.600 -0.104 0.000 0.933 23 K CA -0.723 55.515 56.287 -0.082 0.000 0.798 23 K CB 3.060 35.501 32.500 -0.097 0.000 1.238 23 K HN 0.726 nan 8.250 nan 0.000 0.428 24 I N -0.727 119.787 120.570 -0.093 0.000 2.577 24 I HA 0.479 4.650 4.170 0.003 0.000 0.305 24 I C -2.176 173.846 176.117 -0.158 0.000 0.986 24 I CA -2.619 58.665 61.300 -0.027 0.000 1.189 24 I CB 1.669 39.749 38.000 0.134 0.000 1.355 24 I HN 0.378 nan 8.210 nan 0.000 0.476 25 P HA 0.053 nan 4.420 nan 0.000 0.235 25 P C -0.488 176.201 177.300 -1.018 0.000 1.765 25 P CA -0.081 62.712 63.100 -0.511 0.000 1.034 25 P CB -0.426 31.021 31.700 -0.421 0.000 1.984 26 N N 1.433 119.777 118.700 -0.592 0.000 2.314 26 N HA 0.031 4.773 4.740 0.003 0.000 0.200 26 N C 0.858 176.233 175.510 -0.224 0.000 1.135 26 N CA 0.060 52.869 53.050 -0.402 0.000 0.835 26 N CB -0.373 38.134 38.487 0.033 0.000 0.989 26 N HN 0.191 nan 8.380 nan 0.000 0.478 27 A N -1.784 120.874 122.820 -0.270 0.000 2.829 27 A HA -0.071 4.250 4.320 0.003 0.000 0.267 27 A C 0.717 178.245 177.584 -0.093 0.000 1.370 27 A CA 1.212 53.153 52.037 -0.160 0.000 0.900 27 A CB -1.847 17.081 19.000 -0.120 0.000 1.044 27 A HN 0.814 nan 8.150 nan 0.000 0.691 28 G N -2.218 106.533 108.800 -0.081 0.000 2.921 28 G HA2 0.607 4.569 3.960 0.003 0.000 0.291 28 G HA3 0.607 4.569 3.960 0.003 0.000 0.291 28 G C -0.970 173.908 174.900 -0.037 0.000 1.370 28 G CA -0.317 44.760 45.100 -0.039 0.000 0.847 28 G HN 0.362 nan 8.290 nan 0.000 0.532 29 Q N -0.214 119.581 119.800 -0.009 0.000 2.226 29 Q HA 0.689 5.031 4.340 0.003 0.000 0.256 29 Q C 0.053 176.078 176.000 0.041 0.000 0.962 29 Q CA -0.410 55.390 55.803 -0.005 0.000 0.887 29 Q CB 1.972 30.707 28.738 -0.006 0.000 1.282 29 Q HN 0.834 nan 8.270 nan 0.000 0.449 30 M N -0.925 118.698 119.600 0.039 0.000 2.643 30 M HA 0.399 4.881 4.480 0.003 0.000 0.276 30 M C -1.359 174.975 176.300 0.057 0.000 1.200 30 M CA -1.010 54.349 55.300 0.098 0.000 0.863 30 M CB 1.835 34.520 32.600 0.142 0.000 1.711 30 M HN 0.105 nan 8.290 nan 0.000 0.492 31 Q N 1.498 121.351 119.800 0.089 0.000 2.293 31 Q HA 0.539 4.881 4.340 0.003 0.000 0.251 31 Q C -2.471 173.546 176.000 0.028 0.000 0.930 31 Q CA -1.328 54.509 55.803 0.055 0.000 0.893 31 Q CB 0.868 29.648 28.738 0.071 0.000 1.215 31 Q HN 0.460 nan 8.270 nan 0.000 0.425 32 P HA -0.021 nan 4.420 nan 0.000 0.266 32 P C -0.751 176.635 177.300 0.143 0.000 1.195 32 P CA -0.033 63.110 63.100 0.072 0.000 0.768 32 P CB 0.503 32.261 31.700 0.097 0.000 0.838 33 V N -0.190 119.777 119.914 0.088 0.000 2.715 33 V HA 0.500 4.622 4.120 0.003 0.000 0.310 33 V C -0.087 176.026 176.094 0.031 0.000 1.054 33 V CA -1.257 61.102 62.300 0.097 0.000 0.928 33 V CB 1.842 33.596 31.823 -0.116 0.000 1.007 33 V HN 0.310 nan 8.190 nan 0.000 0.437 34 K N 2.413 122.757 120.400 -0.092 0.000 2.349 34 K HA 0.673 4.994 4.320 0.003 0.000 0.288 34 K C -0.119 176.335 176.600 -0.245 0.000 1.058 34 K CA 0.287 56.260 56.287 -0.523 0.000 0.953 34 K CB 0.717 32.823 32.500 -0.657 0.000 0.997 34 K HN 1.165 nan 8.250 nan 0.000 0.477 35 A N 4.226 126.839 122.820 -0.345 0.000 2.430 35 A HA 0.753 5.074 4.320 0.003 0.000 0.300 35 A C -1.505 175.876 177.584 -0.338 0.000 1.124 35 A CA -0.787 51.219 52.037 -0.051 0.000 0.766 35 A CB 0.748 19.841 19.000 0.156 0.000 1.328 35 A HN 0.633 nan 8.150 nan 0.000 0.424 36 F N 0.458 120.427 119.950 0.031 0.000 2.518 36 F HA 0.464 4.992 4.527 0.002 0.000 0.323 36 F C 0.346 175.813 175.800 -0.555 0.000 1.129 36 F CA -0.474 57.260 58.000 -0.442 0.000 0.920 36 F CB 2.336 40.926 39.000 -0.683 0.000 1.160 36 F HN 0.537 nan 8.300 nan 0.000 0.440 37 K N 4.976 124.815 120.400 -0.934 0.000 2.250 37 K HA 0.335 4.657 4.320 0.003 0.000 0.280 37 K C 0.829 177.163 176.600 -0.445 0.000 1.098 37 K CA -0.224 55.331 56.287 -1.221 0.000 0.916 37 K CB 0.407 31.841 32.500 -1.776 0.000 1.209 37 K HN 0.876 nan 8.250 nan 0.000 0.461 38 I N 0.137 120.554 120.570 -0.255 0.000 3.419 38 I HA 0.181 4.353 4.170 0.003 0.000 0.286 38 I C 0.192 176.204 176.117 -0.175 0.000 1.268 38 I CA 0.050 61.326 61.300 -0.040 0.000 1.414 38 I CB -0.087 37.872 38.000 -0.068 0.000 1.074 38 I HN 0.566 nan 8.210 nan 0.000 0.457 39 H N 0.306 119.131 119.070 -0.408 0.000 2.987 39 H HA 0.324 4.881 4.556 0.003 0.000 0.316 39 H C -0.788 174.326 175.328 -0.357 0.000 1.380 39 H CA -0.840 54.904 56.048 -0.507 0.000 1.160 39 H CB 0.914 30.146 29.762 -0.883 0.000 1.865 39 H HN 0.077 nan 8.280 nan 0.000 0.521 40 N N 2.632 121.015 118.700 -0.529 0.000 2.359 40 N HA -0.005 4.736 4.740 0.003 0.000 0.261 40 N C -0.258 175.270 175.510 0.030 0.000 1.267 40 N CA 1.060 53.984 53.050 -0.211 0.000 0.864 40 N CB 0.260 38.608 38.487 -0.232 0.000 1.063 40 N HN 0.646 nan 8.380 nan 0.000 0.474 41 K N 0.897 121.335 120.400 0.063 0.000 3.547 41 K HA -0.194 4.128 4.320 0.003 0.000 0.309 41 K C -0.611 176.104 176.600 0.193 0.000 1.324 41 K CA 0.953 57.336 56.287 0.160 0.000 0.988 41 K CB -2.120 30.467 32.500 0.145 0.000 1.261 41 K HN 0.625 nan 8.250 nan 0.000 0.444 42 I N 0.081 120.713 120.570 0.104 0.000 2.447 42 I HA 0.374 4.546 4.170 0.003 0.000 0.287 42 I C -0.372 175.745 176.117 0.000 0.000 1.023 42 I CA -0.757 60.599 61.300 0.093 0.000 1.083 42 I CB 1.147 39.148 38.000 0.002 0.000 1.245 42 I HN -0.091 nan 8.210 nan 0.000 0.434 43 W N 4.973 126.261 121.300 -0.021 0.000 2.799 43 W HA 0.718 5.379 4.660 0.003 0.000 0.349 43 W C -0.879 175.672 176.519 0.053 0.000 1.100 43 W CA -0.741 56.603 57.345 -0.001 0.000 1.174 43 W CB 1.640 31.095 29.460 -0.008 0.000 1.427 43 W HN -0.034 nan 8.180 nan 0.000 0.547 44 V N 3.595 123.727 119.914 0.364 0.000 2.588 44 V HA 0.465 4.587 4.120 0.003 0.000 0.304 44 V C -0.500 175.846 176.094 0.420 0.000 1.042 44 V CA -0.984 61.533 62.300 0.362 0.000 0.877 44 V CB 1.559 33.566 31.823 0.306 0.000 0.996 44 V HN 0.356 nan 8.190 nan 0.000 0.425 45 I N 6.230 127.025 120.570 0.375 0.000 2.405 45 I HA 0.338 4.510 4.170 0.003 0.000 0.280 45 I C -2.381 173.863 176.117 0.212 0.000 1.027 45 I CA -1.812 59.669 61.300 0.302 0.000 1.161 45 I CB 2.314 40.454 38.000 0.233 0.000 1.300 45 I HN 0.432 nan 8.210 nan 0.000 0.463 46 P HA 0.126 nan 4.420 nan 0.000 0.225 46 P C -0.677 176.485 177.300 -0.230 0.000 1.768 46 P CA 0.343 63.339 63.100 -0.172 0.000 0.943 46 P CB 0.011 31.724 31.700 0.021 0.000 1.936 47 E N 0.764 120.884 120.200 -0.133 0.000 2.367 47 E HA 0.357 4.709 4.350 0.003 0.000 0.273 47 E C 0.008 176.601 176.600 -0.011 0.000 0.903 47 E CA -0.955 55.438 56.400 -0.012 0.000 0.764 47 E CB 1.697 31.549 29.700 0.252 0.000 1.252 47 E HN 0.035 nan 8.360 nan 0.000 0.446 48 R N 1.161 121.646 120.500 -0.025 0.000 2.590 48 R HA 0.078 4.419 4.340 0.003 0.000 0.274 48 R C -0.129 176.183 176.300 0.019 0.000 1.061 48 R CA -0.244 55.850 56.100 -0.009 0.000 1.081 48 R CB 0.072 30.352 30.300 -0.033 0.000 0.984 48 R HN 0.419 nan 8.270 nan 0.000 0.448 49 D N 1.577 122.009 120.400 0.054 0.000 2.416 49 D HA 0.006 4.648 4.640 0.003 0.000 0.240 49 D C 0.287 176.493 176.300 -0.157 0.000 1.250 49 D CA 0.068 54.096 54.000 0.046 0.000 0.967 49 D CB 0.350 41.235 40.800 0.142 0.000 1.059 49 D HN 0.502 nan 8.370 nan 0.000 0.512 50 T N 0.227 114.438 114.554 -0.571 0.000 3.228 50 T HA 0.188 4.539 4.350 0.003 0.000 0.278 50 T C 0.824 175.118 174.700 -0.676 0.000 1.014 50 T CA -0.383 61.363 62.100 -0.590 0.000 0.904 50 T CB -0.446 68.037 68.868 -0.642 0.000 1.110 50 T HN 0.172 nan 8.240 nan 0.000 0.541 51 F N 1.453 121.428 119.950 0.042 0.000 2.557 51 F HA 0.185 4.714 4.527 0.003 0.000 0.278 51 F C 2.729 178.561 175.800 0.054 0.000 1.051 51 F CA 0.517 58.544 58.000 0.046 0.000 1.357 51 F CB -0.770 38.264 39.000 0.057 0.000 1.104 51 F HN 0.238 nan 8.300 nan 0.000 0.654 52 T N -1.871 112.782 114.554 0.163 0.000 2.881 52 T HA -0.105 4.247 4.350 0.003 0.000 0.270 52 T C 0.733 175.477 174.700 0.074 0.000 1.068 52 T CA 1.137 63.250 62.100 0.022 0.000 1.131 52 T CB -0.312 68.388 68.868 -0.279 0.000 0.871 52 T HN 0.078 nan 8.240 nan 0.000 0.479 53 N N 1.240 119.971 118.700 0.051 0.000 2.577 53 N HA 0.341 5.083 4.740 0.003 0.000 0.275 53 N C -2.697 172.829 175.510 0.027 0.000 1.091 53 N CA -2.057 51.019 53.050 0.043 0.000 0.843 53 N CB 2.168 40.664 38.487 0.016 0.000 1.295 53 N HN -0.100 nan 8.380 nan 0.000 0.530 54 P HA -0.075 nan 4.420 nan 0.000 0.220 54 P C 0.314 177.615 177.300 0.001 0.000 1.144 54 P CA 1.223 64.335 63.100 0.020 0.000 0.800 54 P CB 0.438 32.156 31.700 0.030 0.000 0.772 55 E N -0.642 119.562 120.200 0.006 0.000 2.489 55 E HA -0.026 4.326 4.350 0.003 0.000 0.193 55 E C 0.273 176.870 176.600 -0.005 0.000 1.057 55 E CA 0.351 56.751 56.400 0.001 0.000 0.866 55 E CB -0.019 29.686 29.700 0.007 0.000 0.916 55 E HN 0.463 nan 8.360 nan 0.000 0.500 56 E N 0.040 120.233 120.200 -0.011 0.000 3.582 56 E HA 0.138 4.490 4.350 0.003 0.000 0.217 56 E C 0.583 177.155 176.600 -0.047 0.000 1.092 56 E CA -0.301 56.090 56.400 -0.014 0.000 1.365 56 E CB 1.125 30.825 29.700 -0.001 0.000 1.278 56 E HN 0.149 nan 8.360 nan 0.000 0.439 57 G N 0.650 109.417 108.800 -0.055 0.000 2.986 57 G HA2 -0.084 3.877 3.960 0.003 0.000 0.213 57 G HA3 -0.084 3.877 3.960 0.003 0.000 0.213 57 G C 0.315 175.173 174.900 -0.070 0.000 1.156 57 G CA -0.149 44.895 45.100 -0.093 0.000 0.763 57 G HN 0.122 nan 8.290 nan 0.000 0.547 58 D N 0.535 120.912 120.400 -0.039 0.000 2.317 58 D HA 0.303 4.945 4.640 0.003 0.000 0.234 58 D C 1.338 177.634 176.300 -0.007 0.000 1.112 58 D CA -0.434 53.550 54.000 -0.027 0.000 0.840 58 D CB 1.194 41.978 40.800 -0.026 0.000 1.078 58 D HN -0.003 nan 8.370 nan 0.000 0.486 59 L N 2.693 123.914 121.223 -0.003 0.000 2.477 59 L HA 0.165 4.506 4.340 0.003 0.000 0.220 59 L C 0.742 177.637 176.870 0.042 0.000 1.106 59 L CA -0.027 54.833 54.840 0.034 0.000 0.851 59 L CB -0.311 41.762 42.059 0.024 0.000 0.994 59 L HN 0.315 nan 8.230 nan 0.000 0.462 60 N N 2.746 121.444 118.700 -0.003 0.000 2.458 60 N HA 0.062 4.803 4.740 0.003 0.000 0.258 60 N C -2.248 173.203 175.510 -0.100 0.000 1.219 60 N CA -1.090 51.939 53.050 -0.034 0.000 0.902 60 N CB 0.334 38.795 38.487 -0.043 0.000 1.076 60 N HN 0.000 nan 8.380 nan 0.000 0.455 61 P HA 0.198 nan 4.420 nan 0.000 0.276 61 P C -2.460 174.642 177.300 -0.331 0.000 1.235 61 P CA -0.913 61.944 63.100 -0.405 0.000 0.772 61 P CB 0.491 32.000 31.700 -0.318 0.000 0.871 62 P HA 0.156 nan 4.420 nan 0.000 0.274 62 P C -2.139 175.043 177.300 -0.198 0.000 1.264 62 P CA -1.042 61.913 63.100 -0.243 0.000 0.795 62 P CB -1.280 30.276 31.700 -0.239 0.000 1.064 63 P HA -0.061 nan 4.420 nan 0.000 0.266 63 P C 0.612 177.851 177.300 -0.101 0.000 1.195 63 P CA 0.284 63.325 63.100 -0.099 0.000 0.768 63 P CB 0.672 32.328 31.700 -0.072 0.000 0.838 64 E N 2.764 122.917 120.200 -0.079 0.000 2.171 64 E HA -0.229 4.123 4.350 0.003 0.000 0.197 64 E C 1.459 178.029 176.600 -0.051 0.000 0.997 64 E CA 1.458 57.821 56.400 -0.062 0.000 0.810 64 E CB -0.329 29.347 29.700 -0.041 0.000 0.738 64 E HN 0.544 nan 8.360 nan 0.000 0.467 65 A N 0.337 123.128 122.820 -0.049 0.000 2.276 65 A HA 0.011 4.332 4.320 0.003 0.000 0.212 65 A C 1.597 179.154 177.584 -0.045 0.000 1.230 65 A CA 0.348 52.361 52.037 -0.040 0.000 0.844 65 A CB -0.055 18.925 19.000 -0.034 0.000 0.860 65 A HN 0.132 nan 8.150 nan 0.000 0.486 66 K N -0.128 120.235 120.400 -0.061 0.000 2.564 66 K HA 0.174 4.496 4.320 0.003 0.000 0.201 66 K C -0.331 176.226 176.600 -0.073 0.000 1.086 66 K CA -0.106 56.143 56.287 -0.064 0.000 1.062 66 K CB 0.214 32.670 32.500 -0.073 0.000 0.849 66 K HN 0.557 nan 8.250 nan 0.000 0.529 67 Q N 1.098 120.860 119.800 -0.063 0.000 2.222 67 Q HA 0.226 4.568 4.340 0.003 0.000 0.252 67 Q C 0.503 176.503 176.000 -0.000 0.000 0.926 67 Q CA -0.737 55.047 55.803 -0.032 0.000 0.899 67 Q CB 2.203 30.931 28.738 -0.015 0.000 1.250 67 Q HN 0.129 nan 8.270 nan 0.000 0.441 68 V N -0.361 119.569 119.914 0.026 0.000 3.894 68 V HA 0.332 4.453 4.120 0.003 0.000 0.268 68 V C -2.002 174.057 176.094 -0.057 0.000 0.956 68 V CA -0.796 61.491 62.300 -0.020 0.000 0.843 68 V CB -0.909 30.898 31.823 -0.025 0.000 1.198 68 V HN 0.682 nan 8.190 nan 0.000 0.393 69 P HA 0.202 nan 4.420 nan 0.000 0.199 69 P C 0.159 177.254 177.300 -0.343 0.000 1.201 69 P CA 0.160 63.092 63.100 -0.281 0.000 0.880 69 P CB -0.122 31.318 31.700 -0.433 0.000 0.714 70 V N 1.397 120.997 119.914 -0.523 0.000 2.302 70 V HA 0.326 4.447 4.120 0.003 0.000 0.244 70 V C 0.213 176.027 176.094 -0.467 0.000 1.160 70 V CA 0.341 62.148 62.300 -0.822 0.000 1.127 70 V CB -1.500 29.861 31.823 -0.771 0.000 1.253 70 V HN 0.387 nan 8.190 nan 0.000 0.496 71 S N 4.021 119.573 115.700 -0.246 0.000 2.567 71 S HA 0.720 5.192 4.470 0.003 0.000 0.270 71 S C -1.501 173.123 174.600 0.041 0.000 1.152 71 S CA -0.847 57.266 58.200 -0.145 0.000 0.835 71 S CB 2.079 65.211 63.200 -0.112 0.000 1.115 71 S HN 0.492 nan 8.310 nan 0.000 0.459 72 Y N 1.079 121.177 120.300 -0.337 0.000 2.401 72 Y HA 0.662 5.214 4.550 0.003 0.000 0.330 72 Y C -2.296 173.327 175.900 -0.463 0.000 1.071 72 Y CA -0.916 57.039 58.100 -0.242 0.000 1.049 72 Y CB 1.237 39.585 38.460 -0.188 0.000 1.239 72 Y HN 0.828 nan 8.280 nan 0.000 0.437 73 Y N 4.018 123.893 120.300 -0.708 0.000 2.429 73 Y HA 0.543 5.094 4.550 0.003 0.000 0.342 73 Y C -0.582 174.915 175.900 -0.671 0.000 1.004 73 Y CA -0.833 56.951 58.100 -0.526 0.000 1.075 73 Y CB 1.960 40.260 38.460 -0.266 0.000 1.214 73 Y HN 0.573 nan 8.280 nan 0.000 0.455 74 D N 0.304 120.580 120.400 -0.206 0.000 2.362 74 D HA 0.052 4.693 4.640 0.003 0.000 0.228 74 D C 0.242 176.584 176.300 0.070 0.000 1.326 74 D CA -0.145 53.813 54.000 -0.071 0.000 0.927 74 D CB 0.535 41.332 40.800 -0.006 0.000 1.501 74 D HN 0.439 nan 8.370 nan 0.000 0.519 75 S N 0.955 116.689 115.700 0.057 0.000 2.469 75 S HA -0.180 4.291 4.470 0.003 0.000 0.238 75 S C 1.701 176.344 174.600 0.071 0.000 0.998 75 S CA 1.604 59.842 58.200 0.062 0.000 0.957 75 S CB -0.509 62.710 63.200 0.031 0.000 0.764 75 S HN 0.531 nan 8.310 nan 0.000 0.514 76 T N -2.570 112.041 114.554 0.095 0.000 3.067 76 T HA 0.119 4.471 4.350 0.003 0.000 0.257 76 T C 0.506 175.282 174.700 0.127 0.000 1.105 76 T CA -0.386 61.768 62.100 0.091 0.000 1.104 76 T CB -0.749 68.172 68.868 0.088 0.000 0.925 76 T HN 0.425 nan 8.240 nan 0.000 0.498 77 Y N 2.726 123.082 120.300 0.093 0.000 2.717 77 Y HA 0.331 4.883 4.550 0.003 0.000 0.330 77 Y C 0.692 176.644 175.900 0.088 0.000 1.217 77 Y CA -1.676 56.508 58.100 0.139 0.000 1.506 77 Y CB 0.058 38.667 38.460 0.248 0.000 1.268 77 Y HN 0.188 nan 8.280 nan 0.000 0.561 78 L N 4.655 125.448 121.223 -0.718 0.000 3.598 78 L HA -0.279 4.062 4.340 0.003 0.000 0.422 78 L C 0.686 177.362 176.870 -0.324 0.000 1.262 78 L CA 1.583 56.009 54.840 -0.691 0.000 0.889 78 L CB -1.879 39.568 42.059 -1.019 0.000 1.857 78 L HN 0.791 nan 8.230 nan 0.000 0.858 79 S N -4.001 111.593 115.700 -0.177 0.000 2.526 79 S HA 0.334 4.806 4.470 0.003 0.000 0.220 79 S C 0.752 175.312 174.600 -0.067 0.000 1.017 79 S CA 0.325 58.471 58.200 -0.090 0.000 0.930 79 S CB 0.325 63.505 63.200 -0.033 0.000 0.856 79 S HN 0.786 nan 8.310 nan 0.000 0.497 80 T N -0.606 113.899 114.554 -0.083 0.000 2.945 80 T HA 0.493 4.845 4.350 0.003 0.000 0.286 80 T C 0.058 174.696 174.700 -0.104 0.000 1.025 80 T CA -0.556 61.514 62.100 -0.051 0.000 1.039 80 T CB 1.326 70.184 68.868 -0.016 0.000 1.068 80 T HN -0.182 nan 8.240 nan 0.000 0.497 81 D N 0.770 121.147 120.400 -0.040 0.000 2.144 81 D HA -0.114 4.527 4.640 0.003 0.000 0.199 81 D C 1.854 178.122 176.300 -0.053 0.000 0.984 81 D CA 1.213 55.192 54.000 -0.036 0.000 0.834 81 D CB -0.321 40.574 40.800 0.158 0.000 0.955 81 D HN 0.670 nan 8.370 nan 0.000 0.465 82 N N 0.932 119.627 118.700 -0.009 0.000 2.120 82 N HA -0.149 4.593 4.740 0.003 0.000 0.188 82 N C 1.470 176.966 175.510 -0.025 0.000 1.024 82 N CA 1.130 54.183 53.050 0.005 0.000 0.852 82 N CB 0.049 38.547 38.487 0.019 0.000 1.003 82 N HN 0.200 nan 8.380 nan 0.000 0.424 83 E N -0.040 120.128 120.200 -0.053 0.000 2.077 83 E HA -0.150 4.202 4.350 0.003 0.000 0.193 83 E C 1.798 178.346 176.600 -0.087 0.000 0.989 83 E CA 1.006 57.377 56.400 -0.049 0.000 0.800 83 E CB 0.009 29.658 29.700 -0.085 0.000 0.746 83 E HN 0.420 nan 8.360 nan 0.000 0.452 84 K N 0.568 120.821 120.400 -0.244 0.000 2.097 84 K HA -0.160 4.162 4.320 0.003 0.000 0.205 84 K C 1.863 178.360 176.600 -0.171 0.000 1.050 84 K CA 1.388 57.448 56.287 -0.378 0.000 0.938 84 K CB -0.065 31.815 32.500 -1.034 0.000 0.718 84 K HN 0.034 nan 8.250 nan 0.000 0.442 85 D N 0.993 121.337 120.400 -0.093 0.000 2.117 85 D HA -0.159 4.483 4.640 0.003 0.000 0.198 85 D C 1.710 178.031 176.300 0.036 0.000 0.982 85 D CA 1.064 55.094 54.000 0.049 0.000 0.828 85 D CB -0.042 40.812 40.800 0.090 0.000 0.967 85 D HN 0.102 nan 8.370 nan 0.000 0.464 86 N N -1.326 117.393 118.700 0.032 0.000 2.244 86 N HA -0.193 4.548 4.740 0.003 0.000 0.183 86 N C 1.735 177.277 175.510 0.054 0.000 1.016 86 N CA 0.547 53.616 53.050 0.032 0.000 0.866 86 N CB -0.094 38.408 38.487 0.025 0.000 0.980 86 N HN 0.293 nan 8.380 nan 0.000 0.430 87 Y N 1.387 121.669 120.300 -0.030 0.000 2.145 87 Y HA -0.193 4.359 4.550 0.003 0.000 0.286 87 Y C 2.339 178.250 175.900 0.019 0.000 1.145 87 Y CA 1.158 59.262 58.100 0.006 0.000 1.148 87 Y CB -0.483 37.972 38.460 -0.008 0.000 0.981 87 Y HN 0.012 nan 8.280 nan 0.000 0.507 88 L N 1.093 122.418 121.223 0.170 0.000 2.012 88 L HA -0.216 4.125 4.340 0.003 0.000 0.210 88 L C 2.129 178.992 176.870 -0.012 0.000 1.073 88 L CA 2.006 56.874 54.840 0.047 0.000 0.748 88 L CB -0.754 41.234 42.059 -0.119 0.000 0.891 88 L HN 0.157 nan 8.230 nan 0.000 0.431 89 K N -0.935 119.459 120.400 -0.011 0.000 2.097 89 K HA -0.056 4.266 4.320 0.003 0.000 0.205 89 K C 1.985 178.568 176.600 -0.029 0.000 1.050 89 K CA 1.078 57.361 56.287 -0.007 0.000 0.938 89 K CB -0.607 31.892 32.500 -0.003 0.000 0.718 89 K HN 0.546 nan 8.250 nan 0.000 0.442 90 G N 0.718 109.474 108.800 -0.074 0.000 2.402 90 G HA2 -0.182 3.780 3.960 0.003 0.000 0.216 90 G HA3 -0.182 3.780 3.960 0.003 0.000 0.216 90 G C 1.556 176.398 174.900 -0.097 0.000 1.162 90 G CA 0.466 45.493 45.100 -0.121 0.000 0.777 90 G HN 0.075 nan 8.290 nan 0.000 0.539 91 V N 1.025 120.870 119.914 -0.115 0.000 2.343 91 V HA -0.171 3.950 4.120 0.003 0.000 0.247 91 V C 3.154 179.358 176.094 0.182 0.000 1.051 91 V CA 2.307 64.613 62.300 0.010 0.000 1.036 91 V CB -0.833 30.977 31.823 -0.022 0.000 0.654 91 V HN 0.369 nan 8.190 nan 0.000 0.451 92 T N -0.418 114.217 114.554 0.135 0.000 2.708 92 T HA -0.264 4.088 4.350 0.003 0.000 0.266 92 T C 1.966 176.757 174.700 0.152 0.000 1.037 92 T CA 1.943 64.146 62.100 0.172 0.000 1.146 92 T CB -0.223 68.704 68.868 0.098 0.000 0.865 92 T HN 0.461 nan 8.240 nan 0.000 0.435 93 K N 0.685 121.125 120.400 0.067 0.000 2.097 93 K HA -0.024 4.297 4.320 0.003 0.000 0.206 93 K C 2.212 178.833 176.600 0.035 0.000 1.049 93 K CA 1.053 57.365 56.287 0.042 0.000 0.933 93 K CB -0.265 32.245 32.500 0.016 0.000 0.717 93 K HN 0.306 nan 8.250 nan 0.000 0.442 94 L N -0.167 121.052 121.223 -0.006 0.000 2.093 94 L HA -0.132 4.210 4.340 0.003 0.000 0.208 94 L C 2.229 179.014 176.870 -0.142 0.000 1.085 94 L CA 1.035 55.814 54.840 -0.102 0.000 0.755 94 L CB -0.398 41.546 42.059 -0.191 0.000 0.904 94 L HN 0.145 nan 8.230 nan 0.000 0.435 95 F N 0.445 120.334 119.950 -0.102 0.000 2.171 95 F HA -0.187 4.341 4.527 0.003 0.000 0.300 95 F C 2.691 178.430 175.800 -0.102 0.000 1.090 95 F CA 1.157 59.065 58.000 -0.154 0.000 1.293 95 F CB -0.073 38.879 39.000 -0.081 0.000 1.013 95 F HN 0.053 nan 8.300 nan 0.000 0.486 96 E N -0.048 120.254 120.200 0.170 0.000 2.106 96 E HA -0.207 4.144 4.350 0.003 0.000 0.192 96 E C 2.209 178.855 176.600 0.076 0.000 0.984 96 E CA 0.826 57.314 56.400 0.147 0.000 0.806 96 E CB -0.485 29.269 29.700 0.089 0.000 0.750 96 E HN 0.380 nan 8.360 nan 0.000 0.458 97 R N 0.742 121.248 120.500 0.009 0.000 2.081 97 R HA -0.070 4.272 4.340 0.003 0.000 0.235 97 R C 2.439 178.850 176.300 0.184 0.000 1.131 97 R CA 1.080 57.180 56.100 -0.001 0.000 0.960 97 R CB -0.239 30.006 30.300 -0.092 0.000 0.856 97 R HN 0.103 nan 8.270 nan 0.000 0.436 98 I N -0.423 120.228 120.570 0.135 0.000 2.202 98 I HA -0.276 3.896 4.170 0.003 0.000 0.242 98 I C 2.003 178.207 176.117 0.146 0.000 1.091 98 I CA 1.130 62.553 61.300 0.206 0.000 1.368 98 I CB -0.359 37.584 38.000 -0.095 0.000 1.058 98 I HN 0.239 nan 8.210 nan 0.000 0.410 99 Y N 1.737 121.989 120.300 -0.080 0.000 2.403 99 Y HA -0.239 4.312 4.550 0.003 0.000 0.291 99 Y C 2.798 178.709 175.900 0.018 0.000 1.143 99 Y CA 1.210 59.257 58.100 -0.089 0.000 1.257 99 Y CB -0.333 38.064 38.460 -0.105 0.000 0.984 99 Y HN 0.249 nan 8.280 nan 0.000 0.550 100 S N -1.239 114.510 115.700 0.081 0.000 2.515 100 S HA -0.041 4.430 4.470 0.003 0.000 0.231 100 S C 0.933 175.559 174.600 0.043 0.000 0.987 100 S CA 0.400 58.632 58.200 0.053 0.000 0.936 100 S CB -1.218 62.038 63.200 0.094 0.000 0.766 100 S HN 0.437 nan 8.310 nan 0.000 0.528 101 T N -1.209 113.359 114.554 0.022 0.000 2.929 101 T HA 0.430 4.782 4.350 0.003 0.000 0.284 101 T C 0.204 174.810 174.700 -0.155 0.000 1.014 101 T CA -0.723 61.377 62.100 0.001 0.000 1.051 101 T CB 1.384 70.218 68.868 -0.057 0.000 1.028 101 T HN -0.112 nan 8.240 nan 0.000 0.485 102 D N 0.425 120.758 120.400 -0.111 0.000 2.144 102 D HA -0.082 4.559 4.640 0.003 0.000 0.199 102 D C 1.876 177.937 176.300 -0.399 0.000 0.984 102 D CA 0.803 54.695 54.000 -0.181 0.000 0.834 102 D CB -0.083 40.712 40.800 -0.008 0.000 0.955 102 D HN 0.431 nan 8.370 nan 0.000 0.465 103 L N 0.837 121.531 121.223 -0.883 0.000 2.056 103 L HA 0.000 4.342 4.340 0.003 0.000 0.207 103 L C 2.234 178.738 176.870 -0.609 0.000 1.078 103 L CA 1.960 56.195 54.840 -1.008 0.000 0.749 103 L CB -0.844 40.056 42.059 -1.933 0.000 0.901 103 L HN 0.029 nan 8.230 nan 0.000 0.433 104 G N -0.984 107.597 108.800 -0.365 0.000 2.408 104 G HA2 -0.297 3.665 3.960 0.003 0.000 0.217 104 G HA3 -0.297 3.665 3.960 0.003 0.000 0.217 104 G C 1.793 176.632 174.900 -0.102 0.000 1.150 104 G CA 0.718 45.816 45.100 -0.003 0.000 0.776 104 G HN 0.418 nan 8.290 nan 0.000 0.542 105 R N -0.319 120.076 120.500 -0.175 0.000 2.096 105 R HA 0.032 4.373 4.340 0.003 0.000 0.235 105 R C 2.524 178.793 176.300 -0.051 0.000 1.127 105 R CA 1.373 57.386 56.100 -0.144 0.000 0.968 105 R CB -0.276 29.812 30.300 -0.354 0.000 0.861 105 R HN 0.380 nan 8.270 nan 0.000 0.440 106 M N 0.288 119.813 119.600 -0.126 0.000 2.099 106 M HA -0.154 4.328 4.480 0.003 0.000 0.262 106 M C 2.242 178.440 176.300 -0.171 0.000 1.067 106 M CA 1.226 56.495 55.300 -0.052 0.000 1.124 106 M CB -0.323 32.293 32.600 0.028 0.000 1.353 106 M HN 0.211 nan 8.290 nan 0.000 0.410 107 L N 0.691 121.588 121.223 -0.543 0.000 2.017 107 L HA -0.142 4.199 4.340 0.003 0.000 0.208 107 L C 2.062 178.751 176.870 -0.300 0.000 1.073 107 L CA 1.860 56.188 54.840 -0.853 0.000 0.745 107 L CB -0.606 40.996 42.059 -0.761 0.000 0.894 107 L HN 0.251 nan 8.230 nan 0.000 0.432 108 L N -1.114 120.013 121.223 -0.161 0.000 2.141 108 L HA -0.181 4.160 4.340 0.003 0.000 0.209 108 L C 2.304 179.227 176.870 0.088 0.000 1.094 108 L CA 1.541 56.343 54.840 -0.062 0.000 0.763 108 L CB -0.889 41.036 42.059 -0.223 0.000 0.908 108 L HN 0.307 nan 8.230 nan 0.000 0.437 109 T N -1.268 113.357 114.554 0.118 0.000 2.777 109 T HA -0.143 4.209 4.350 0.003 0.000 0.266 109 T C 2.154 176.950 174.700 0.159 0.000 1.040 109 T CA 1.566 63.767 62.100 0.169 0.000 1.141 109 T CB -0.050 68.912 68.868 0.157 0.000 0.868 109 T HN 0.244 nan 8.240 nan 0.000 0.444 110 S N 1.013 116.798 115.700 0.142 0.000 2.382 110 S HA 0.022 4.494 4.470 0.003 0.000 0.228 110 S C 2.026 176.816 174.600 0.316 0.000 1.027 110 S CA 0.804 59.139 58.200 0.226 0.000 0.991 110 S CB -0.379 62.955 63.200 0.223 0.000 0.823 110 S HN 0.404 nan 8.310 nan 0.000 0.469 111 I N 0.959 121.652 120.570 0.206 0.000 2.202 111 I HA -0.135 4.037 4.170 0.003 0.000 0.242 111 I C 2.114 178.336 176.117 0.176 0.000 1.091 111 I CA 0.911 62.333 61.300 0.204 0.000 1.368 111 I CB -0.369 37.707 38.000 0.127 0.000 1.058 111 I HN 0.146 nan 8.210 nan 0.000 0.410 112 V N 0.831 120.850 119.914 0.174 0.000 2.407 112 V HA -0.244 3.878 4.120 0.003 0.000 0.248 112 V C 2.366 178.529 176.094 0.115 0.000 1.055 112 V CA 1.764 64.162 62.300 0.163 0.000 1.049 112 V CB -0.771 31.176 31.823 0.206 0.000 0.662 112 V HN 0.390 nan 8.190 nan 0.000 0.455 113 R N 0.382 120.957 120.500 0.125 0.000 2.236 113 R HA 0.049 4.391 4.340 0.003 0.000 0.208 113 R C 1.799 178.088 176.300 -0.018 0.000 1.036 113 R CA 0.735 56.876 56.100 0.068 0.000 1.001 113 R CB -0.328 30.042 30.300 0.117 0.000 0.896 113 R HN 0.522 nan 8.270 nan 0.000 0.464 114 G N 1.599 110.386 108.800 -0.022 0.000 3.392 114 G HA2 0.096 4.058 3.960 0.003 0.000 0.247 114 G HA3 0.096 4.058 3.960 0.003 0.000 0.247 114 G C 0.225 175.006 174.900 -0.198 0.000 1.161 114 G CA -0.378 44.497 45.100 -0.375 0.000 1.739 114 G HN 0.130 nan 8.290 nan 0.000 0.619 115 I N 1.095 121.620 120.570 -0.075 0.000 2.741 115 I HA 0.016 4.188 4.170 0.003 0.000 0.288 115 I C -1.783 174.476 176.117 0.236 0.000 1.192 115 I CA -1.300 60.049 61.300 0.083 0.000 1.426 115 I CB 0.914 38.935 38.000 0.036 0.000 1.367 115 I HN 0.058 nan 8.210 nan 0.000 0.563 116 P HA -0.089 nan 4.420 nan 0.000 0.264 116 P C -0.332 177.225 177.300 0.429 0.000 1.193 116 P CA -0.048 63.226 63.100 0.290 0.000 0.763 116 P CB 0.265 32.111 31.700 0.243 0.000 0.810 117 F N 3.601 123.595 119.950 0.073 0.000 2.602 117 F HA 0.074 4.602 4.527 0.003 0.000 0.367 117 F C -0.026 175.730 175.800 -0.074 0.000 1.126 117 F CA -0.118 57.661 58.000 -0.368 0.000 1.321 117 F CB 0.186 38.738 39.000 -0.747 0.000 1.094 117 F HN 0.352 nan 8.300 nan 0.000 0.594 118 W N 5.816 126.349 121.300 -1.279 0.000 1.836 118 W HA 0.377 5.038 4.660 0.003 0.000 0.449 118 W C 0.777 176.686 176.519 -1.017 0.000 0.787 118 W CA -0.774 56.109 57.345 -0.771 0.000 1.729 118 W CB 0.443 29.655 29.460 -0.414 0.000 1.802 118 W HN 0.662 nan 8.180 nan 0.000 0.257 119 G N 0.175 108.704 108.800 -0.453 0.000 4.222 119 G HA2 0.284 4.246 3.960 0.003 0.000 0.301 119 G HA3 0.284 4.246 3.960 0.003 0.000 0.301 119 G C 1.063 176.008 174.900 0.074 0.000 1.171 119 G CA -0.028 45.004 45.100 -0.114 0.000 0.937 119 G HN 0.481 nan 8.290 nan 0.000 0.557 120 G N 0.532 109.323 108.800 -0.014 0.000 2.939 120 G HA2 0.216 4.178 3.960 0.003 0.000 0.210 120 G HA3 0.216 4.178 3.960 0.003 0.000 0.210 120 G C 1.047 175.974 174.900 0.045 0.000 1.160 120 G CA 0.620 45.741 45.100 0.036 0.000 0.770 120 G HN 0.604 nan 8.290 nan 0.000 0.543 121 S N -0.853 114.866 115.700 0.031 0.000 2.580 121 S HA 0.324 4.795 4.470 0.003 0.000 0.274 121 S C 1.021 175.659 174.600 0.063 0.000 1.329 121 S CA 0.406 58.631 58.200 0.043 0.000 1.036 121 S CB 1.760 64.987 63.200 0.045 0.000 0.919 121 S HN 0.003 nan 8.310 nan 0.000 0.515 122 T N 1.227 115.815 114.554 0.056 0.000 3.065 122 T HA 0.244 4.595 4.350 0.003 0.000 0.252 122 T C 0.310 175.041 174.700 0.051 0.000 1.099 122 T CA -0.032 62.103 62.100 0.058 0.000 1.063 122 T CB -0.416 68.481 68.868 0.049 0.000 0.948 122 T HN 0.603 nan 8.240 nan 0.000 0.506 123 I N 3.496 124.095 120.570 0.049 0.000 2.328 123 I HA 0.292 4.463 4.170 0.003 0.000 0.287 123 I C 0.693 176.843 176.117 0.054 0.000 1.012 123 I CA -0.882 60.446 61.300 0.046 0.000 1.195 123 I CB 1.010 39.034 38.000 0.041 0.000 1.350 123 I HN 0.281 nan 8.210 nan 0.000 0.464 124 D N 2.231 122.664 120.400 0.055 0.000 2.403 124 D HA -0.175 4.467 4.640 0.003 0.000 0.227 124 D C 1.360 177.696 176.300 0.061 0.000 0.995 124 D CA 0.720 54.758 54.000 0.063 0.000 0.928 124 D CB 0.050 40.885 40.800 0.058 0.000 0.887 124 D HN 0.479 nan 8.370 nan 0.000 0.529 125 T N -0.998 113.589 114.554 0.054 0.000 3.086 125 T HA 0.046 4.398 4.350 0.003 0.000 0.250 125 T C -0.130 174.606 174.700 0.059 0.000 1.074 125 T CA -0.338 61.794 62.100 0.053 0.000 0.988 125 T CB -0.237 68.657 68.868 0.042 0.000 0.988 125 T HN 0.540 nan 8.240 nan 0.000 0.530 126 E N 0.423 120.662 120.200 0.065 0.000 2.340 126 E HA 0.510 4.862 4.350 0.003 0.000 0.273 126 E C -1.429 175.223 176.600 0.087 0.000 0.891 126 E CA -1.041 55.404 56.400 0.075 0.000 0.757 126 E CB 1.418 31.159 29.700 0.068 0.000 1.231 126 E HN 0.138 nan 8.360 nan 0.000 0.439 127 L N 2.514 123.808 121.223 0.119 0.000 2.282 127 L HA 0.524 4.866 4.340 0.003 0.000 0.288 127 L C -0.256 176.786 176.870 0.287 0.000 1.033 127 L CA -0.632 54.300 54.840 0.155 0.000 0.807 127 L CB 1.343 43.488 42.059 0.143 0.000 1.209 127 L HN 0.600 nan 8.230 nan 0.000 0.423 128 K N 2.520 123.026 120.400 0.177 0.000 2.422 128 K HA 0.472 4.794 4.320 0.003 0.000 0.251 128 K C -1.176 175.230 176.600 -0.323 0.000 0.933 128 K CA -0.645 55.644 56.287 0.004 0.000 0.798 128 K CB 2.793 35.265 32.500 -0.047 0.000 1.238 128 K HN 0.283 nan 8.250 nan 0.000 0.428 129 V N 5.082 124.385 119.914 -1.019 0.000 2.924 129 V HA 0.272 4.394 4.120 0.003 0.000 0.305 129 V C -0.164 175.621 176.094 -0.515 0.000 1.073 129 V CA -0.181 61.352 62.300 -1.279 0.000 1.098 129 V CB 0.673 31.498 31.823 -1.664 0.000 1.000 129 V HN 0.654 nan 8.190 nan 0.000 0.484 130 I N 5.543 125.925 120.570 -0.313 0.000 2.312 130 I HA 0.239 4.411 4.170 0.003 0.000 0.291 130 I C 1.016 177.078 176.117 -0.092 0.000 1.031 130 I CA -0.319 60.925 61.300 -0.094 0.000 1.293 130 I CB 1.275 39.309 38.000 0.056 0.000 1.403 130 I HN 0.881 nan 8.210 nan 0.000 0.484 131 D N 2.250 122.593 120.400 -0.095 0.000 2.271 131 D HA -0.241 4.400 4.640 0.003 0.000 0.207 131 D C 1.625 177.893 176.300 -0.053 0.000 0.983 131 D CA 1.579 55.523 54.000 -0.093 0.000 0.878 131 D CB -0.302 40.435 40.800 -0.104 0.000 0.920 131 D HN 0.615 nan 8.370 nan 0.000 0.479 132 T N -3.630 110.920 114.554 -0.006 0.000 3.160 132 T HA 0.012 4.363 4.350 0.003 0.000 0.257 132 T C 0.981 175.793 174.700 0.187 0.000 1.147 132 T CA -0.032 62.090 62.100 0.036 0.000 1.064 132 T CB -0.266 68.648 68.868 0.077 0.000 0.949 132 T HN 0.022 nan 8.240 nan 0.000 0.526 133 N N 0.543 119.321 118.700 0.130 0.000 2.279 133 N HA 0.266 5.008 4.740 0.003 0.000 0.226 133 N C -0.542 175.029 175.510 0.102 0.000 1.126 133 N CA -0.166 52.980 53.050 0.159 0.000 0.846 133 N CB 0.088 38.660 38.487 0.140 0.000 1.050 133 N HN 0.444 nan 8.380 nan 0.000 0.502 134 C N 0.307 119.646 119.300 0.065 0.000 3.044 134 C HA 0.717 5.179 4.460 0.003 0.000 0.315 134 C C 0.087 175.074 174.990 -0.006 0.000 1.320 134 C CA -1.130 57.895 59.018 0.012 0.000 1.582 134 C CB 1.532 29.253 27.740 -0.031 0.000 2.039 134 C HN 0.304 nan 8.230 nan 0.000 0.466 135 I N -0.260 120.264 120.570 -0.078 0.000 2.828 135 I HA 0.581 4.753 4.170 0.003 0.000 0.302 135 I C -1.089 174.954 176.117 -0.124 0.000 1.101 135 I CA -0.466 60.757 61.300 -0.128 0.000 1.031 135 I CB 1.648 39.476 38.000 -0.287 0.000 1.231 135 I HN 0.440 nan 8.210 nan 0.000 0.427 136 N N 3.659 122.303 118.700 -0.093 0.000 2.457 136 N HA 0.387 5.129 4.740 0.003 0.000 0.250 136 N C -0.847 174.720 175.510 0.096 0.000 0.982 136 N CA -0.299 52.758 53.050 0.011 0.000 0.941 136 N CB 2.259 40.716 38.487 -0.051 0.000 1.120 136 N HN 0.412 nan 8.380 nan 0.000 0.505 137 V N 3.772 123.718 119.914 0.052 0.000 2.407 137 V HA 0.355 4.477 4.120 0.003 0.000 0.278 137 V C 0.911 176.993 176.094 -0.019 0.000 1.037 137 V CA -0.747 61.550 62.300 -0.005 0.000 0.900 137 V CB 1.167 32.977 31.823 -0.022 0.000 0.983 137 V HN 0.467 nan 8.190 nan 0.000 0.459 138 I N 5.114 125.610 120.570 -0.123 0.000 2.436 138 I HA 0.154 4.326 4.170 0.003 0.000 0.289 138 I C 0.749 176.776 176.117 -0.150 0.000 1.083 138 I CA 0.116 61.229 61.300 -0.313 0.000 1.372 138 I CB 0.432 38.238 38.000 -0.324 0.000 1.408 138 I HN 0.708 nan 8.210 nan 0.000 0.516 139 Q N 7.655 127.370 119.800 -0.142 0.000 2.396 139 Q HA 0.167 4.509 4.340 0.003 0.000 0.221 139 Q C -1.514 174.443 176.000 -0.072 0.000 1.025 139 Q CA -1.476 54.283 55.803 -0.072 0.000 0.946 139 Q CB 0.328 29.036 28.738 -0.050 0.000 1.224 139 Q HN 0.370 nan 8.270 nan 0.000 0.539 140 P HA -0.197 nan 4.420 nan 0.000 0.217 140 P C 0.287 177.559 177.300 -0.046 0.000 1.148 140 P CA 1.434 64.511 63.100 -0.038 0.000 0.828 140 P CB 0.084 31.769 31.700 -0.025 0.000 0.783 141 D N -2.096 118.274 120.400 -0.049 0.000 2.340 141 D HA 0.063 4.705 4.640 0.003 0.000 0.220 141 D C 1.434 177.693 176.300 -0.068 0.000 1.039 141 D CA 0.677 54.649 54.000 -0.048 0.000 0.866 141 D CB -0.821 39.958 40.800 -0.035 0.000 0.913 141 D HN 0.232 nan 8.370 nan 0.000 0.523 142 G N 0.190 108.928 108.800 -0.103 0.000 2.195 142 G HA2 -0.286 3.676 3.960 0.003 0.000 0.246 142 G HA3 -0.286 3.676 3.960 0.003 0.000 0.246 142 G C 0.428 175.201 174.900 -0.211 0.000 0.984 142 G CA 0.432 45.440 45.100 -0.152 0.000 0.633 142 G HN 0.819 nan 8.290 nan 0.000 0.525 143 S N -0.446 115.164 115.700 -0.149 0.000 2.632 143 S HA 0.723 5.195 4.470 0.003 0.000 0.267 143 S C -0.163 174.330 174.600 -0.178 0.000 1.276 143 S CA -0.643 57.494 58.200 -0.106 0.000 0.998 143 S CB 1.394 64.580 63.200 -0.023 0.000 0.953 143 S HN 0.387 nan 8.310 nan 0.000 0.547 144 Y N 0.881 121.166 120.300 -0.025 0.000 2.334 144 Y HA 0.538 5.089 4.550 0.003 0.000 0.328 144 Y C 0.800 176.683 175.900 -0.029 0.000 1.130 144 Y CA -0.674 57.407 58.100 -0.032 0.000 1.163 144 Y CB 1.459 39.894 38.460 -0.042 0.000 1.207 144 Y HN 0.781 nan 8.280 nan 0.000 0.471 145 R N 0.556 121.135 120.500 0.131 0.000 2.628 145 R HA 0.668 5.009 4.340 0.003 0.000 0.288 145 R C -1.149 175.184 176.300 0.054 0.000 0.980 145 R CA -0.914 55.228 56.100 0.071 0.000 0.891 145 R CB 1.796 32.122 30.300 0.044 0.000 1.188 145 R HN 0.546 nan 8.270 nan 0.000 0.450 146 S N 1.285 117.001 115.700 0.028 0.000 2.499 146 S HA 0.092 4.563 4.470 0.003 0.000 0.275 146 S C -0.617 173.992 174.600 0.015 0.000 1.257 146 S CA -0.466 57.735 58.200 0.001 0.000 1.050 146 S CB 0.559 63.745 63.200 -0.024 0.000 0.937 146 S HN 0.656 nan 8.310 nan 0.000 0.490 147 E N 3.705 123.907 120.200 0.003 0.000 2.224 147 E HA 0.261 4.613 4.350 0.003 0.000 0.265 147 E C -0.917 175.709 176.600 0.044 0.000 0.878 147 E CA -0.576 55.851 56.400 0.045 0.000 0.759 147 E CB 1.066 30.810 29.700 0.074 0.000 1.164 147 E HN 0.682 nan 8.360 nan 0.000 0.414 148 E N 3.737 123.994 120.200 0.096 0.000 2.354 148 E HA 0.352 4.704 4.350 0.003 0.000 0.269 148 E C -0.328 176.357 176.600 0.141 0.000 1.036 148 E CA -0.178 56.291 56.400 0.115 0.000 0.876 148 E CB 0.988 30.798 29.700 0.182 0.000 1.009 148 E HN 0.387 nan 8.360 nan 0.000 0.416 149 L N -0.140 121.159 121.223 0.126 0.000 2.469 149 L HA 0.546 4.887 4.340 0.003 0.000 0.256 149 L C -0.444 176.501 176.870 0.125 0.000 1.006 149 L CA -1.033 53.900 54.840 0.155 0.000 0.832 149 L CB 1.739 43.886 42.059 0.146 0.000 1.421 149 L HN 0.198 nan 8.230 nan 0.000 0.410 150 N N 0.520 119.299 118.700 0.132 0.000 2.454 150 N HA 0.336 5.078 4.740 0.003 0.000 0.177 150 N C -0.512 175.043 175.510 0.076 0.000 1.049 150 N CA 0.475 53.590 53.050 0.109 0.000 0.887 150 N CB 0.651 39.208 38.487 0.117 0.000 1.095 150 N HN 0.548 nan 8.380 nan 0.000 0.446 151 L N 0.299 121.570 121.223 0.080 0.000 2.445 151 L HA 0.612 4.954 4.340 0.003 0.000 0.262 151 L C -1.656 175.231 176.870 0.029 0.000 0.974 151 L CA -0.769 54.100 54.840 0.049 0.000 0.822 151 L CB 2.327 44.462 42.059 0.126 0.000 1.339 151 L HN -0.270 nan 8.230 nan 0.000 0.409 152 V N 5.456 125.325 119.914 -0.074 0.000 2.577 152 V HA 0.534 4.656 4.120 0.003 0.000 0.303 152 V C -0.670 175.501 176.094 0.128 0.000 1.042 152 V CA -0.553 61.731 62.300 -0.027 0.000 0.872 152 V CB 1.913 33.514 31.823 -0.371 0.000 0.998 152 V HN 0.497 nan 8.190 nan 0.000 0.423 153 I N 5.854 126.575 120.570 0.251 0.000 2.321 153 I HA 0.547 4.719 4.170 0.003 0.000 0.291 153 I C -0.143 176.213 176.117 0.399 0.000 0.998 153 I CA -0.182 61.315 61.300 0.329 0.000 1.227 153 I CB 1.363 39.592 38.000 0.381 0.000 1.368 153 I HN 0.560 nan 8.210 nan 0.000 0.466 154 I N 3.397 124.210 120.570 0.405 0.000 2.934 154 I HA 0.691 4.863 4.170 0.003 0.000 0.306 154 I C 0.522 176.847 176.117 0.346 0.000 1.110 154 I CA -0.586 60.932 61.300 0.364 0.000 1.019 154 I CB 2.351 40.566 38.000 0.359 0.000 1.227 154 I HN 0.620 nan 8.210 nan 0.000 0.434 155 G N 4.222 113.108 108.800 0.143 0.000 2.636 155 G HA2 0.343 4.304 3.960 0.003 0.000 0.246 155 G HA3 0.343 4.304 3.960 0.003 0.000 0.246 155 G C -2.641 172.389 174.900 0.217 0.000 1.216 155 G CA -0.793 44.378 45.100 0.118 0.000 0.854 155 G HN 0.452 nan 8.290 nan 0.000 0.572 156 P HA 0.115 nan 4.420 nan 0.000 0.273 156 P C 0.359 177.759 177.300 0.166 0.000 1.250 156 P CA -0.255 63.005 63.100 0.266 0.000 0.793 156 P CB 1.503 33.407 31.700 0.340 0.000 1.011 157 S N -0.039 115.736 115.700 0.124 0.000 2.307 157 S HA 0.354 4.826 4.470 0.003 0.000 0.252 157 S C 1.877 176.514 174.600 0.061 0.000 1.204 157 S CA 0.336 58.576 58.200 0.066 0.000 1.018 157 S CB -0.600 62.631 63.200 0.051 0.000 1.077 157 S HN 0.473 nan 8.310 nan 0.000 0.454 158 A N 0.868 123.728 122.820 0.066 0.000 1.859 158 A HA -0.090 4.232 4.320 0.003 0.000 0.217 158 A C 1.031 178.606 177.584 -0.016 0.000 1.198 158 A CA 1.917 54.030 52.037 0.127 0.000 0.629 158 A CB -1.004 18.136 19.000 0.234 0.000 0.830 158 A HN 0.740 nan 8.150 nan 0.000 0.446 159 D N -0.206 120.102 120.400 -0.153 0.000 2.359 159 D HA 0.281 4.923 4.640 0.003 0.000 0.250 159 D C 1.052 177.200 176.300 -0.253 0.000 1.264 159 D CA -0.136 53.559 54.000 -0.508 0.000 0.911 159 D CB 0.114 40.702 40.800 -0.353 0.000 1.056 159 D HN 0.354 nan 8.370 nan 0.000 0.499 160 I N 3.797 124.194 120.570 -0.289 0.000 2.264 160 I HA -0.269 3.903 4.170 0.003 0.000 0.248 160 I C 1.991 178.026 176.117 -0.137 0.000 1.111 160 I CA 0.961 62.163 61.300 -0.164 0.000 1.382 160 I CB -0.154 37.632 38.000 -0.357 0.000 1.060 160 I HN 0.572 nan 8.210 nan 0.000 0.418 161 I N -2.176 118.241 120.570 -0.254 0.000 3.812 161 I HA 0.062 4.234 4.170 0.003 0.000 0.320 161 I C 0.523 176.377 176.117 -0.439 0.000 1.276 161 I CA 0.111 61.177 61.300 -0.390 0.000 1.164 161 I CB -0.160 37.806 38.000 -0.056 0.000 1.009 161 I HN 0.053 nan 8.210 nan 0.000 0.431 162 Q N 2.252 121.944 119.800 -0.179 0.000 2.681 162 Q HA 0.307 4.648 4.340 0.003 0.000 0.222 162 Q C -0.919 175.206 176.000 0.208 0.000 1.258 162 Q CA -0.233 55.539 55.803 -0.053 0.000 1.014 162 Q CB 0.110 28.832 28.738 -0.027 0.000 1.384 162 Q HN 0.232 nan 8.270 nan 0.000 0.570 163 F N 1.745 121.790 119.950 0.157 0.000 2.399 163 F HA 0.334 4.863 4.527 0.003 0.000 0.342 163 F C 1.035 176.955 175.800 0.200 0.000 1.106 163 F CA -0.874 57.266 58.000 0.234 0.000 1.196 163 F CB 0.634 39.844 39.000 0.351 0.000 1.163 163 F HN 0.340 nan 8.300 nan 0.000 0.547 164 E N -0.151 120.286 120.200 0.396 0.000 2.398 164 E HA 0.361 4.713 4.350 0.003 0.000 0.280 164 E C -2.169 174.553 176.600 0.202 0.000 1.122 164 E CA -0.998 55.554 56.400 0.253 0.000 0.873 164 E CB 0.747 30.548 29.700 0.167 0.000 1.294 164 E HN 0.408 nan 8.360 nan 0.000 0.435 165 C N 1.193 120.572 119.300 0.132 0.000 2.369 165 C HA 0.560 5.022 4.460 0.003 0.000 0.358 165 C C -0.333 174.712 174.990 0.093 0.000 1.274 165 C CA -0.202 58.890 59.018 0.124 0.000 1.935 165 C CB -0.380 27.421 27.740 0.102 0.000 2.431 165 C HN 0.427 nan 8.230 nan 0.000 0.545 166 K N 2.129 122.594 120.400 0.108 0.000 2.422 166 K HA 0.706 5.028 4.320 0.003 0.000 0.251 166 K C -0.865 175.745 176.600 0.016 0.000 0.933 166 K CA -0.195 56.108 56.287 0.027 0.000 0.798 166 K CB 2.217 34.702 32.500 -0.026 0.000 1.238 166 K HN 0.816 nan 8.250 nan 0.000 0.428 167 S N 0.767 116.418 115.700 -0.081 0.000 2.570 167 S HA 0.562 5.034 4.470 0.003 0.000 0.270 167 S C -0.983 173.504 174.600 -0.189 0.000 1.149 167 S CA -0.982 57.172 58.200 -0.077 0.000 0.837 167 S CB 0.515 63.782 63.200 0.112 0.000 1.124 167 S HN 0.307 nan 8.310 nan 0.000 0.465 168 F N 1.864 121.891 119.950 0.130 0.000 2.456 168 F HA 0.595 5.123 4.527 0.003 0.000 0.358 168 F C 1.442 177.307 175.800 0.109 0.000 1.095 168 F CA 0.380 58.429 58.000 0.081 0.000 1.216 168 F CB 0.590 39.625 39.000 0.059 0.000 1.125 168 F HN 0.970 nan 8.300 nan 0.000 0.549 169 G N 1.492 110.450 108.800 0.263 0.000 2.563 169 G HA2 0.182 4.143 3.960 0.003 0.000 0.283 169 G HA3 0.182 4.143 3.960 0.003 0.000 0.283 169 G C -1.293 173.740 174.900 0.222 0.000 1.309 169 G CA -0.254 44.972 45.100 0.210 0.000 1.022 169 G HN 0.666 nan 8.290 nan 0.000 0.501 170 H N -1.060 118.071 119.070 0.101 0.000 2.747 170 H HA 0.242 4.799 4.556 0.003 0.000 0.371 170 H C 0.861 176.221 175.328 0.054 0.000 1.161 170 H CA -0.346 55.748 56.048 0.077 0.000 1.167 170 H CB 2.359 32.165 29.762 0.074 0.000 1.732 170 H HN 0.713 nan 8.280 nan 0.000 0.544 171 E N 1.938 121.944 120.200 -0.323 0.000 2.130 171 E HA -0.170 4.182 4.350 0.003 0.000 0.196 171 E C 1.195 177.849 176.600 0.090 0.000 0.998 171 E CA 2.518 58.853 56.400 -0.109 0.000 0.806 171 E CB 0.356 29.936 29.700 -0.200 0.000 0.738 171 E HN 0.471 nan 8.360 nan 0.000 0.459 172 V N -2.529 117.576 119.914 0.319 0.000 3.251 172 V HA 0.247 4.368 4.120 0.003 0.000 0.239 172 V C 0.822 177.010 176.094 0.157 0.000 1.332 172 V CA -0.386 62.039 62.300 0.209 0.000 1.224 172 V CB -0.127 31.796 31.823 0.166 0.000 1.004 172 V HN -0.044 nan 8.190 nan 0.000 0.464 173 L N 2.761 124.084 121.223 0.165 0.000 2.380 173 L HA 0.381 4.723 4.340 0.003 0.000 0.273 173 L C -0.013 176.871 176.870 0.025 0.000 1.138 173 L CA 0.263 55.056 54.840 -0.079 0.000 0.832 173 L CB 0.110 41.918 42.059 -0.418 0.000 1.124 173 L HN 0.305 nan 8.230 nan 0.000 0.454 174 N N 3.728 122.430 118.700 0.004 0.000 2.918 174 N HA 0.195 4.937 4.740 0.003 0.000 0.247 174 N C 1.017 176.571 175.510 0.073 0.000 1.117 174 N CA -0.333 52.763 53.050 0.076 0.000 1.005 174 N CB 0.783 39.332 38.487 0.104 0.000 1.297 174 N HN 0.602 nan 8.380 nan 0.000 0.513 175 L N 0.400 121.680 121.223 0.095 0.000 2.081 175 L HA -0.201 4.141 4.340 0.003 0.000 0.212 175 L C 2.567 179.560 176.870 0.205 0.000 1.080 175 L CA 1.331 56.258 54.840 0.146 0.000 0.754 175 L CB -0.777 41.404 42.059 0.204 0.000 0.893 175 L HN 0.569 nan 8.230 nan 0.000 0.433 176 T N -3.604 111.067 114.554 0.196 0.000 3.129 176 T HA 0.038 4.389 4.350 0.003 0.000 0.251 176 T C 1.481 176.328 174.700 0.245 0.000 1.117 176 T CA 0.120 62.349 62.100 0.214 0.000 1.034 176 T CB 0.037 69.014 68.868 0.182 0.000 0.968 176 T HN 0.358 nan 8.240 nan 0.000 0.526 177 R N 0.819 121.483 120.500 0.272 0.000 2.549 177 R HA 0.220 4.561 4.340 0.003 0.000 0.361 177 R C 0.568 177.158 176.300 0.484 0.000 0.969 177 R CA 0.087 56.438 56.100 0.418 0.000 1.158 177 R CB 0.279 30.801 30.300 0.370 0.000 1.456 177 R HN 0.395 nan 8.270 nan 0.000 0.540 178 N N -0.203 118.672 118.700 0.292 0.000 2.282 178 N HA 0.072 4.813 4.740 0.003 0.000 0.240 178 N C 0.926 176.573 175.510 0.229 0.000 1.182 178 N CA 0.510 53.656 53.050 0.159 0.000 0.874 178 N CB 1.075 39.490 38.487 -0.120 0.000 1.126 178 N HN 0.194 nan 8.380 nan 0.000 0.516 179 G N 0.341 109.381 108.800 0.400 0.000 2.267 179 G HA2 -0.420 3.542 3.960 0.003 0.000 0.257 179 G HA3 -0.420 3.542 3.960 0.003 0.000 0.257 179 G C 0.598 175.710 174.900 0.353 0.000 0.998 179 G CA 0.653 46.015 45.100 0.437 0.000 0.620 179 G HN 0.322 nan 8.290 nan 0.000 0.529 180 Y N 0.952 121.301 120.300 0.082 0.000 2.109 180 Y HA 0.329 4.880 4.550 0.003 0.000 0.285 180 Y C 2.273 178.300 175.900 0.210 0.000 1.131 180 Y CA 1.942 60.117 58.100 0.126 0.000 1.121 180 Y CB -0.762 37.786 38.460 0.147 0.000 0.987 180 Y HN 1.496 nan 8.280 nan 0.000 0.495 181 G N -0.676 108.350 108.800 0.376 0.000 2.699 181 G HA2 0.186 4.148 3.960 0.003 0.000 0.686 181 G HA3 0.186 4.148 3.960 0.003 0.000 0.686 181 G C -0.657 174.402 174.900 0.265 0.000 1.301 181 G CA -0.425 44.837 45.100 0.270 0.000 0.816 181 G HN 0.820 nan 8.290 nan 0.000 0.595 182 S N -1.233 114.602 115.700 0.224 0.000 2.570 182 S HA 0.793 5.265 4.470 0.003 0.000 0.270 182 S C -0.251 174.470 174.600 0.203 0.000 1.149 182 S CA -0.001 58.335 58.200 0.228 0.000 0.837 182 S CB 1.716 65.059 63.200 0.239 0.000 1.124 182 S HN 1.577 nan 8.310 nan 0.000 0.465 183 T N 3.234 117.918 114.554 0.217 0.000 2.902 183 T HA 0.198 4.550 4.350 0.003 0.000 0.301 183 T C -0.387 174.413 174.700 0.166 0.000 1.012 183 T CA 0.096 62.295 62.100 0.166 0.000 1.151 183 T CB 0.017 68.992 68.868 0.177 0.000 0.946 183 T HN 0.466 nan 8.240 nan 0.000 0.542 184 Q N 2.498 122.344 119.800 0.077 0.000 2.290 184 Q HA 0.307 4.649 4.340 0.003 0.000 0.259 184 Q C -1.050 174.951 176.000 0.001 0.000 0.941 184 Q CA -0.263 55.603 55.803 0.104 0.000 0.912 184 Q CB 1.361 30.166 28.738 0.112 0.000 1.244 184 Q HN 0.682 nan 8.270 nan 0.000 0.441 185 Y N 2.253 122.589 120.300 0.060 0.000 2.369 185 Y HA 0.411 4.962 4.550 0.003 0.000 0.337 185 Y C 0.314 176.278 175.900 0.107 0.000 0.961 185 Y CA -0.471 57.678 58.100 0.083 0.000 1.186 185 Y CB 1.038 39.511 38.460 0.021 0.000 1.139 185 Y HN 0.421 nan 8.280 nan 0.000 0.494 186 I N 5.002 125.716 120.570 0.240 0.000 2.304 186 I HA 0.330 4.502 4.170 0.003 0.000 0.291 186 I C -0.040 176.246 176.117 0.282 0.000 1.018 186 I CA -0.618 60.817 61.300 0.225 0.000 1.260 186 I CB 0.782 38.871 38.000 0.149 0.000 1.390 186 I HN 0.469 nan 8.210 nan 0.000 0.475 187 R N 6.126 126.800 120.500 0.289 0.000 2.316 187 R HA 0.480 4.822 4.340 0.003 0.000 0.314 187 R C -1.017 175.471 176.300 0.313 0.000 1.069 187 R CA 0.006 56.294 56.100 0.313 0.000 0.959 187 R CB 0.637 31.116 30.300 0.298 0.000 0.987 187 R HN 0.466 nan 8.270 nan 0.000 0.446 188 F N 0.709 120.666 119.950 0.012 0.000 2.678 188 F HA 0.364 4.893 4.527 0.003 0.000 0.308 188 F C -1.417 174.266 175.800 -0.196 0.000 1.118 188 F CA -0.578 57.121 58.000 -0.502 0.000 0.959 188 F CB 2.116 40.901 39.000 -0.357 0.000 1.305 188 F HN 0.361 nan 8.300 nan 0.000 0.443 189 S N 4.419 119.160 115.700 -1.599 0.000 2.571 189 S HA 0.587 5.059 4.470 0.003 0.000 0.284 189 S C -2.637 171.313 174.600 -1.083 0.000 1.128 189 S CA -1.349 56.473 58.200 -0.630 0.000 0.970 189 S CB 2.240 65.570 63.200 0.217 0.000 1.039 189 S HN 0.509 nan 8.310 nan 0.000 0.485 190 P HA 0.276 nan 4.420 nan 0.000 0.261 190 P C -0.149 177.022 177.300 -0.215 0.000 1.268 190 P CA 0.112 63.002 63.100 -0.350 0.000 0.833 190 P CB 0.221 31.789 31.700 -0.220 0.000 1.231 191 D N -0.534 119.773 120.400 -0.154 0.000 2.339 191 D HA 0.155 4.797 4.640 0.003 0.000 0.217 191 D C 0.130 176.028 176.300 -0.669 0.000 1.050 191 D CA 0.554 54.352 54.000 -0.335 0.000 0.856 191 D CB 0.142 40.763 40.800 -0.298 0.000 0.922 191 D HN 0.224 nan 8.370 nan 0.000 0.518 192 F N -0.768 119.088 119.950 -0.155 0.000 2.626 192 F HA 0.420 4.949 4.527 0.003 0.000 0.311 192 F C 0.384 176.065 175.800 -0.199 0.000 1.088 192 F CA -0.820 57.068 58.000 -0.188 0.000 0.949 192 F CB 2.419 41.250 39.000 -0.282 0.000 1.322 192 F HN -0.445 nan 8.300 nan 0.000 0.461 193 T N 0.531 115.062 114.554 -0.038 0.000 2.787 193 T HA 0.712 5.064 4.350 0.003 0.000 0.297 193 T C -1.873 172.660 174.700 -0.279 0.000 1.221 193 T CA -0.568 61.451 62.100 -0.134 0.000 1.006 193 T CB 0.884 69.900 68.868 0.246 0.000 1.328 193 T HN 0.269 nan 8.240 nan 0.000 0.509 194 F N 0.359 120.533 119.950 0.373 0.000 2.492 194 F HA 0.699 5.228 4.527 0.003 0.000 0.327 194 F C 1.006 177.068 175.800 0.436 0.000 1.079 194 F CA -0.761 57.447 58.000 0.347 0.000 0.967 194 F CB 1.767 40.924 39.000 0.261 0.000 1.169 194 F HN 0.659 nan 8.300 nan 0.000 0.472 195 G N 1.415 110.566 108.800 0.586 0.000 2.356 195 G HA2 0.592 4.553 3.960 0.003 0.000 0.322 195 G HA3 0.592 4.553 3.960 0.003 0.000 0.322 195 G C -1.479 173.673 174.900 0.419 0.000 1.125 195 G CA -0.452 44.943 45.100 0.490 0.000 0.885 195 G HN 0.577 nan 8.290 nan 0.000 0.467 196 F N -0.433 119.664 119.950 0.245 0.000 2.664 196 F HA 0.796 5.325 4.527 0.003 0.000 0.329 196 F C -0.419 175.498 175.800 0.194 0.000 1.090 196 F CA -1.517 56.598 58.000 0.191 0.000 0.978 196 F CB 1.528 40.621 39.000 0.156 0.000 1.378 196 F HN 0.237 nan 8.300 nan 0.000 0.495 197 E N 1.228 121.596 120.200 0.280 0.000 2.195 197 E HA 0.121 4.473 4.350 0.003 0.000 0.271 197 E C 0.549 177.288 176.600 0.232 0.000 0.923 197 E CA -0.320 56.181 56.400 0.169 0.000 0.790 197 E CB 1.797 31.585 29.700 0.147 0.000 1.155 197 E HN 0.827 nan 8.360 nan 0.000 0.402 198 E N 0.964 121.248 120.200 0.140 0.000 2.204 198 E HA -0.057 4.294 4.350 0.003 0.000 0.194 198 E C -0.035 176.615 176.600 0.083 0.000 0.989 198 E CA 0.549 56.983 56.400 0.057 0.000 0.824 198 E CB 0.118 29.808 29.700 -0.016 0.000 0.756 198 E HN 0.025 nan 8.360 nan 0.000 0.477 199 S N 1.203 116.962 115.700 0.099 0.000 2.457 199 S HA 0.210 4.682 4.470 0.003 0.000 0.289 199 S C 0.783 175.437 174.600 0.090 0.000 1.163 199 S CA -0.627 57.623 58.200 0.082 0.000 1.078 199 S CB 1.520 64.764 63.200 0.073 0.000 0.987 199 S HN 0.177 nan 8.310 nan 0.000 0.482 200 L N 4.261 125.529 121.223 0.076 0.000 2.042 200 L HA -0.095 4.246 4.340 0.003 0.000 0.210 200 L C 2.019 178.936 176.870 0.080 0.000 1.076 200 L CA 1.955 56.840 54.840 0.074 0.000 0.749 200 L CB -0.482 41.611 42.059 0.056 0.000 0.893 200 L HN 0.755 nan 8.230 nan 0.000 0.432 201 E N -1.314 118.931 120.200 0.075 0.000 2.265 201 E HA -0.164 4.188 4.350 0.003 0.000 0.196 201 E C 2.072 178.719 176.600 0.079 0.000 0.996 201 E CA 1.177 57.625 56.400 0.081 0.000 0.832 201 E CB 0.011 29.754 29.700 0.071 0.000 0.756 201 E HN 0.443 nan 8.360 nan 0.000 0.491 202 V N 0.691 120.650 119.914 0.074 0.000 2.500 202 V HA -0.143 3.979 4.120 0.003 0.000 0.243 202 V C 1.841 177.983 176.094 0.080 0.000 1.039 202 V CA 1.535 63.873 62.300 0.063 0.000 1.053 202 V CB -0.190 31.672 31.823 0.065 0.000 0.695 202 V HN 0.136 nan 8.190 nan 0.000 0.463 203 D N 0.822 121.289 120.400 0.112 0.000 2.178 203 D HA -0.156 4.486 4.640 0.003 0.000 0.201 203 D C 1.976 178.358 176.300 0.137 0.000 0.980 203 D CA 1.762 55.846 54.000 0.141 0.000 0.842 203 D CB 0.028 40.927 40.800 0.165 0.000 0.948 203 D HN 0.560 nan 8.370 nan 0.000 0.472 204 T N -2.703 111.930 114.554 0.133 0.000 3.188 204 T HA 0.073 4.424 4.350 0.003 0.000 0.250 204 T C 0.476 175.360 174.700 0.306 0.000 1.077 204 T CA -0.621 61.594 62.100 0.192 0.000 0.967 204 T CB -0.165 68.780 68.868 0.129 0.000 1.006 204 T HN -0.068 nan 8.240 nan 0.000 0.552 205 N N 2.072 120.838 118.700 0.111 0.000 2.392 205 N HA 0.279 5.021 4.740 0.003 0.000 0.283 205 N C -2.240 172.986 175.510 -0.474 0.000 1.003 205 N CA -2.140 50.761 53.050 -0.247 0.000 0.892 205 N CB 2.769 41.149 38.487 -0.178 0.000 1.193 205 N HN -0.033 nan 8.380 nan 0.000 0.487 206 P HA 0.043 nan 4.420 nan 0.000 0.241 206 P C 0.785 177.769 177.300 -0.527 0.000 1.191 206 P CA 0.588 62.959 63.100 -1.215 0.000 0.771 206 P CB 0.525 31.022 31.700 -2.004 0.000 0.929 207 L N -1.675 119.288 121.223 -0.434 0.000 2.693 207 L HA 0.293 4.634 4.340 0.003 0.000 0.235 207 L C 0.949 177.751 176.870 -0.113 0.000 1.127 207 L CA 0.040 54.755 54.840 -0.208 0.000 0.914 207 L CB 0.102 42.051 42.059 -0.184 0.000 1.193 207 L HN -0.119 nan 8.230 nan 0.000 0.502 208 L N -0.296 120.861 121.223 -0.111 0.000 2.354 208 L HA 0.812 5.153 4.340 0.003 0.000 0.269 208 L C 0.067 176.936 176.870 -0.003 0.000 1.005 208 L CA -0.753 54.062 54.840 -0.042 0.000 0.819 208 L CB 1.939 43.979 42.059 -0.031 0.000 1.311 208 L HN 0.071 nan 8.230 nan 0.000 0.423 209 G N 1.028 109.835 108.800 0.011 0.000 2.785 209 G HA2 0.094 4.056 3.960 0.003 0.000 0.686 209 G HA3 0.094 4.056 3.960 0.003 0.000 0.686 209 G C -0.058 174.858 174.900 0.026 0.000 1.155 209 G CA -0.159 44.959 45.100 0.029 0.000 0.760 209 G HN 0.991 nan 8.290 nan 0.000 0.624 210 A N 0.732 123.559 122.820 0.012 0.000 2.343 210 A HA 0.736 5.057 4.320 0.003 0.000 0.223 210 A C 1.962 179.546 177.584 -0.000 0.000 1.214 210 A CA 1.452 53.483 52.037 -0.010 0.000 0.900 210 A CB -0.088 18.897 19.000 -0.025 0.000 0.942 210 A HN 2.996 nan 8.150 nan 0.000 0.507 211 G N 0.576 109.397 108.800 0.034 0.000 2.742 211 G HA2 -0.200 3.762 3.960 0.003 0.000 0.257 211 G HA3 -0.200 3.762 3.960 0.003 0.000 0.257 211 G C 0.481 175.388 174.900 0.011 0.000 1.143 211 G CA 0.481 45.623 45.100 0.070 0.000 1.064 211 G HN 0.506 nan 8.290 nan 0.000 0.529 212 K N -0.828 119.508 120.400 -0.107 0.000 2.057 212 K HA 0.109 4.430 4.320 0.003 0.000 0.207 212 K C 0.558 176.774 176.600 -0.641 0.000 1.049 212 K CA 0.809 56.909 56.287 -0.312 0.000 0.931 212 K CB -0.010 32.327 32.500 -0.270 0.000 0.714 212 K HN 0.354 nan 8.250 nan 0.000 0.440 213 F N 0.221 119.833 119.950 -0.563 0.000 2.425 213 F HA 0.434 4.963 4.527 0.003 0.000 0.331 213 F C 0.087 175.453 175.800 -0.724 0.000 1.085 213 F CA -1.087 56.457 58.000 -0.760 0.000 1.028 213 F CB 1.646 40.019 39.000 -1.045 0.000 1.177 213 F HN -0.060 nan 8.300 nan 0.000 0.487 214 A N 1.698 124.287 122.820 -0.384 0.000 2.305 214 A HA 0.588 4.910 4.320 0.003 0.000 0.322 214 A C -0.249 177.560 177.584 0.376 0.000 1.187 214 A CA -0.569 51.367 52.037 -0.168 0.000 0.825 214 A CB 0.302 18.843 19.000 -0.766 0.000 1.164 214 A HN 0.698 nan 8.150 nan 0.000 0.498 215 T N 2.036 116.938 114.554 0.580 0.000 2.916 215 T HA 0.093 4.445 4.350 0.003 0.000 0.303 215 T C 0.110 175.121 174.700 0.520 0.000 1.025 215 T CA 0.301 62.750 62.100 0.582 0.000 1.142 215 T CB 0.265 69.448 68.868 0.526 0.000 0.947 215 T HN 0.664 nan 8.240 nan 0.000 0.544 216 D N 4.308 124.986 120.400 0.462 0.000 2.371 216 D HA 0.061 4.703 4.640 0.003 0.000 0.256 216 D C -1.071 175.412 176.300 0.304 0.000 1.193 216 D CA -2.134 52.132 54.000 0.443 0.000 0.881 216 D CB 1.393 42.360 40.800 0.279 0.000 1.143 216 D HN 0.189 nan 8.370 nan 0.000 0.473 217 P HA -0.149 nan 4.420 nan 0.000 0.223 217 P C 0.921 178.294 177.300 0.122 0.000 1.144 217 P CA 0.742 63.982 63.100 0.232 0.000 0.783 217 P CB 0.211 31.985 31.700 0.123 0.000 0.771 218 A N -0.107 122.685 122.820 -0.045 0.000 1.969 218 A HA -0.061 4.261 4.320 0.003 0.000 0.218 218 A C 2.399 179.886 177.584 -0.161 0.000 1.169 218 A CA 1.298 53.187 52.037 -0.247 0.000 0.635 218 A CB -1.414 17.222 19.000 -0.606 0.000 0.810 218 A HN 0.083 nan 8.150 nan 0.000 0.445 219 V N -0.356 119.558 119.914 -0.000 0.000 2.379 219 V HA -0.192 3.930 4.120 0.003 0.000 0.245 219 V C 2.721 178.886 176.094 0.119 0.000 1.044 219 V CA 2.388 64.779 62.300 0.152 0.000 1.036 219 V CB -1.201 30.765 31.823 0.239 0.000 0.664 219 V HN 0.585 nan 8.190 nan 0.000 0.453 220 T N 0.716 115.390 114.554 0.200 0.000 2.684 220 T HA -0.199 4.153 4.350 0.003 0.000 0.267 220 T C 1.899 176.687 174.700 0.147 0.000 1.036 220 T CA 1.879 64.162 62.100 0.305 0.000 1.148 220 T CB -0.352 68.863 68.868 0.579 0.000 0.863 220 T HN 0.290 nan 8.240 nan 0.000 0.436 221 L N 1.492 122.627 121.223 -0.147 0.000 2.056 221 L HA 0.141 4.483 4.340 0.003 0.000 0.207 221 L C 2.617 179.219 176.870 -0.447 0.000 1.078 221 L CA 1.826 56.285 54.840 -0.635 0.000 0.749 221 L CB -1.150 40.297 42.059 -1.020 0.000 0.901 221 L HN 0.220 nan 8.230 nan 0.000 0.433 222 A N -1.264 121.301 122.820 -0.424 0.000 1.908 222 A HA -0.330 3.992 4.320 0.003 0.000 0.218 222 A C 2.279 179.648 177.584 -0.357 0.000 1.181 222 A CA 1.904 53.575 52.037 -0.610 0.000 0.627 222 A CB -1.140 17.216 19.000 -1.073 0.000 0.818 222 A HN 0.759 nan 8.150 nan 0.000 0.445 223 H N -0.348 118.587 119.070 -0.225 0.000 2.319 223 H HA -0.133 4.425 4.556 0.003 0.000 0.299 223 H C 1.951 177.206 175.328 -0.122 0.000 1.092 223 H CA 2.009 57.986 56.048 -0.118 0.000 1.302 223 H CB 0.094 29.893 29.762 0.061 0.000 1.373 223 H HN 0.386 nan 8.280 nan 0.000 0.497 224 E N 0.492 120.774 120.200 0.136 0.000 2.106 224 E HA -0.115 4.237 4.350 0.003 0.000 0.192 224 E C 2.542 179.127 176.600 -0.024 0.000 0.984 224 E CA 0.747 57.242 56.400 0.159 0.000 0.806 224 E CB -0.222 29.561 29.700 0.138 0.000 0.750 224 E HN 0.568 nan 8.360 nan 0.000 0.458 225 L N 0.331 121.448 121.223 -0.176 0.000 2.201 225 L HA -0.111 4.231 4.340 0.003 0.000 0.212 225 L C 2.401 179.151 176.870 -0.200 0.000 1.105 225 L CA 0.631 55.356 54.840 -0.192 0.000 0.775 225 L CB -0.309 41.566 42.059 -0.307 0.000 0.913 225 L HN 0.087 nan 8.230 nan 0.000 0.440 226 I N -1.283 119.110 120.570 -0.294 0.000 2.252 226 I HA -0.270 3.901 4.170 0.003 0.000 0.245 226 I C 2.618 178.362 176.117 -0.622 0.000 1.102 226 I CA 0.862 61.915 61.300 -0.412 0.000 1.385 226 I CB -0.418 37.322 38.000 -0.433 0.000 1.064 226 I HN 0.286 nan 8.210 nan 0.000 0.414 227 H N 0.725 119.555 119.070 -0.399 0.000 2.321 227 H HA -0.091 4.467 4.556 0.003 0.000 0.300 227 H C 2.369 177.625 175.328 -0.121 0.000 1.087 227 H CA 1.627 57.518 56.048 -0.261 0.000 1.319 227 H CB -0.366 29.354 29.762 -0.069 0.000 1.379 227 H HN 0.347 nan 8.280 nan 0.000 0.501 228 A N 0.765 123.623 122.820 0.063 0.000 1.908 228 A HA -0.143 4.179 4.320 0.003 0.000 0.218 228 A C 2.852 180.507 177.584 0.117 0.000 1.181 228 A CA 1.781 53.873 52.037 0.092 0.000 0.627 228 A CB -1.185 17.856 19.000 0.068 0.000 0.818 228 A HN 0.486 nan 8.150 nan 0.000 0.445 229 G N -1.100 107.731 108.800 0.052 0.000 2.418 229 G HA2 -0.241 3.721 3.960 0.003 0.000 0.217 229 G HA3 -0.241 3.721 3.960 0.003 0.000 0.217 229 G C 1.367 176.459 174.900 0.320 0.000 1.158 229 G CA 1.172 46.382 45.100 0.183 0.000 0.771 229 G HN 0.803 nan 8.290 nan 0.000 0.545 230 H N 0.167 119.333 119.070 0.161 0.000 2.321 230 H HA -0.003 4.555 4.556 0.003 0.000 0.300 230 H C 2.994 178.433 175.328 0.186 0.000 1.087 230 H CA 1.026 57.149 56.048 0.125 0.000 1.319 230 H CB 0.091 29.891 29.762 0.063 0.000 1.379 230 H HN 0.247 nan 8.280 nan 0.000 0.501 231 R N 0.476 121.160 120.500 0.307 0.000 2.115 231 R HA -0.050 4.292 4.340 0.003 0.000 0.230 231 R C 2.267 178.715 176.300 0.246 0.000 1.111 231 R CA 0.733 56.982 56.100 0.248 0.000 0.976 231 R CB -0.088 30.332 30.300 0.199 0.000 0.870 231 R HN 0.279 nan 8.270 nan 0.000 0.445 232 L N -0.781 120.589 121.223 0.245 0.000 2.201 232 L HA -0.130 4.212 4.340 0.003 0.000 0.212 232 L C 1.197 178.104 176.870 0.062 0.000 1.105 232 L CA 1.110 56.043 54.840 0.156 0.000 0.775 232 L CB -0.034 42.101 42.059 0.126 0.000 0.913 232 L HN 0.209 nan 8.230 nan 0.000 0.440 233 Y N -0.497 119.937 120.300 0.225 0.000 2.468 233 Y HA 0.231 4.782 4.550 0.003 0.000 0.268 233 Y C 1.640 177.773 175.900 0.387 0.000 1.177 233 Y CA 0.219 58.493 58.100 0.291 0.000 1.265 233 Y CB 0.298 38.941 38.460 0.304 0.000 1.103 233 Y HN 0.194 nan 8.280 nan 0.000 0.522 234 G N 2.037 111.072 108.800 0.392 0.000 2.283 234 G HA2 -0.314 3.648 3.960 0.003 0.000 0.280 234 G HA3 -0.314 3.648 3.960 0.003 0.000 0.280 234 G C 0.535 175.604 174.900 0.280 0.000 1.029 234 G CA 0.877 46.191 45.100 0.355 0.000 0.840 234 G HN 0.684 nan 8.290 nan 0.000 0.505 235 I N -3.155 117.474 120.570 0.098 0.000 3.833 235 I HA 0.750 4.922 4.170 0.003 0.000 0.328 235 I C 0.988 176.858 176.117 -0.412 0.000 1.554 235 I CA -0.272 60.722 61.300 -0.509 0.000 1.116 235 I CB 0.425 38.196 38.000 -0.381 0.000 1.182 235 I HN 0.307 nan 8.210 nan 0.000 0.459 236 A N 1.926 124.731 122.820 -0.026 0.000 2.462 236 A HA 0.540 4.862 4.320 0.003 0.000 0.243 236 A C 0.126 177.754 177.584 0.072 0.000 1.076 236 A CA -0.158 51.912 52.037 0.055 0.000 0.773 236 A CB 0.157 19.252 19.000 0.159 0.000 1.010 236 A HN 0.480 nan 8.150 nan 0.000 0.493 237 I N 2.577 123.148 120.570 0.002 0.000 2.441 237 I HA 0.017 4.189 4.170 0.003 0.000 0.287 237 I C 0.849 176.963 176.117 -0.004 0.000 1.049 237 I CA -0.481 60.776 61.300 -0.071 0.000 1.381 237 I CB 0.445 38.301 38.000 -0.240 0.000 1.409 237 I HN 0.686 nan 8.210 nan 0.000 0.523 238 N N 9.380 128.080 118.700 0.000 0.000 2.294 238 N HA -0.047 4.694 4.740 0.003 0.000 0.263 238 N C -1.388 174.131 175.510 0.014 0.000 1.281 238 N CA -0.848 52.218 53.050 0.028 0.000 0.846 238 N CB 1.015 39.514 38.487 0.021 0.000 1.061 238 N HN 0.383 nan 8.380 nan 0.000 0.478 239 P HA -0.155 nan 4.420 nan 0.000 0.226 239 P C 0.498 177.788 177.300 -0.016 0.000 1.146 239 P CA 1.198 64.302 63.100 0.006 0.000 0.773 239 P CB -0.133 31.577 31.700 0.017 0.000 0.772 240 N N -0.898 117.798 118.700 -0.007 0.000 2.515 240 N HA -0.040 4.701 4.740 0.003 0.000 0.185 240 N C 0.445 175.929 175.510 -0.044 0.000 1.109 240 N CA -0.236 52.805 53.050 -0.016 0.000 0.903 240 N CB -0.120 38.370 38.487 0.005 0.000 0.969 240 N HN -0.129 nan 8.380 nan 0.000 0.450 241 R N 2.161 122.630 120.500 -0.051 0.000 2.205 241 R HA 0.236 4.578 4.340 0.003 0.000 0.342 241 R C -0.183 175.795 176.300 -0.536 0.000 1.058 241 R CA -0.393 55.637 56.100 -0.117 0.000 0.904 241 R CB 0.847 31.271 30.300 0.207 0.000 1.089 241 R HN 0.158 nan 8.270 nan 0.000 0.471 242 V N -0.197 119.326 119.914 -0.652 0.000 3.126 242 V HA 0.635 4.757 4.120 0.003 0.000 0.314 242 V C -0.734 174.978 176.094 -0.636 0.000 1.138 242 V CA -1.298 60.609 62.300 -0.655 0.000 1.034 242 V CB 2.357 34.034 31.823 -0.243 0.000 1.075 242 V HN 0.423 nan 8.190 nan 0.000 0.442 243 F N 3.396 123.102 119.950 -0.407 0.000 2.388 243 F HA 0.570 5.099 4.527 0.003 0.000 0.358 243 F C 0.649 176.405 175.800 -0.074 0.000 1.122 243 F CA -1.678 56.280 58.000 -0.071 0.000 1.056 243 F CB 1.290 40.363 39.000 0.121 0.000 1.155 243 F HN 0.724 nan 8.300 nan 0.000 0.461 244 K N 6.310 126.488 120.400 -0.371 0.000 2.110 244 K HA 0.301 4.623 4.320 0.003 0.000 0.260 244 K C -0.547 175.499 176.600 -0.923 0.000 1.126 244 K CA -0.446 55.570 56.287 -0.450 0.000 1.005 244 K CB -0.143 32.238 32.500 -0.198 0.000 1.336 244 K HN 0.431 nan 8.250 nan 0.000 0.369 245 V N 4.246 123.477 119.914 -1.138 0.000 2.621 245 V HA -0.184 3.937 4.120 0.003 0.000 0.300 245 V C 0.942 176.688 176.094 -0.579 0.000 1.031 245 V CA 0.581 62.182 62.300 -1.165 0.000 1.210 245 V CB -0.829 30.657 31.823 -0.562 0.000 0.864 245 V HN 0.989 nan 8.190 nan 0.000 0.477 246 N N 2.748 121.177 118.700 -0.452 0.000 2.305 246 N HA 0.016 4.758 4.740 0.003 0.000 0.248 246 N C 0.595 176.082 175.510 -0.037 0.000 1.290 246 N CA 0.292 53.252 53.050 -0.151 0.000 0.873 246 N CB 0.869 39.317 38.487 -0.065 0.000 1.261 246 N HN 0.693 nan 8.380 nan 0.000 0.504 247 T N -3.693 110.824 114.554 -0.062 0.000 3.084 247 T HA 0.244 4.595 4.350 0.003 0.000 0.270 247 T C 0.055 174.759 174.700 0.007 0.000 1.008 247 T CA -0.459 61.658 62.100 0.028 0.000 0.900 247 T CB 0.030 68.962 68.868 0.106 0.000 1.084 247 T HN 0.112 nan 8.240 nan 0.000 0.538 248 N N 0.529 119.214 118.700 -0.025 0.000 2.549 248 N HA 0.478 5.220 4.740 0.003 0.000 0.290 248 N C 0.859 176.425 175.510 0.093 0.000 1.122 248 N CA 0.088 53.175 53.050 0.062 0.000 0.885 248 N CB 1.937 40.441 38.487 0.027 0.000 1.455 248 N HN 0.101 nan 8.380 nan 0.000 0.521 249 A N 3.213 126.031 122.820 -0.003 0.000 2.032 249 A HA -0.163 4.159 4.320 0.003 0.000 0.221 249 A C 0.994 178.489 177.584 -0.149 0.000 1.165 249 A CA 1.379 53.331 52.037 -0.141 0.000 0.645 249 A CB -0.548 18.269 19.000 -0.305 0.000 0.807 249 A HN 0.735 nan 8.150 nan 0.000 0.453 250 Y N -2.606 117.796 120.300 0.171 0.000 2.337 250 Y HA -0.088 4.464 4.550 0.003 0.000 0.293 250 Y C 2.173 178.210 175.900 0.227 0.000 1.123 250 Y CA 1.191 59.391 58.100 0.166 0.000 1.201 250 Y CB -0.520 38.032 38.460 0.153 0.000 1.011 250 Y HN 0.383 nan 8.280 nan 0.000 0.545 251 Y N 0.404 120.846 120.300 0.238 0.000 2.184 251 Y HA -0.149 4.403 4.550 0.003 0.000 0.290 251 Y C 2.232 178.137 175.900 0.008 0.000 1.129 251 Y CA 1.312 59.472 58.100 0.099 0.000 1.144 251 Y CB -0.477 37.965 38.460 -0.031 0.000 0.995 251 Y HN 0.139 nan 8.280 nan 0.000 0.513 252 E N 0.136 120.419 120.200 0.137 0.000 2.058 252 E HA -0.275 4.076 4.350 0.003 0.000 0.194 252 E C 2.112 178.717 176.600 0.008 0.000 0.997 252 E CA 1.930 58.343 56.400 0.022 0.000 0.801 252 E CB -0.471 29.218 29.700 -0.018 0.000 0.746 252 E HN 0.604 nan 8.360 nan 0.000 0.450 253 M N -0.325 119.279 119.600 0.008 0.000 2.435 253 M HA -0.030 4.452 4.480 0.003 0.000 0.262 253 M C 1.954 178.260 176.300 0.010 0.000 1.065 253 M CA 1.474 56.771 55.300 -0.005 0.000 1.076 253 M CB 0.054 32.642 32.600 -0.020 0.000 1.403 253 M HN -0.130 nan 8.290 nan 0.000 0.454 254 S N -0.011 115.703 115.700 0.023 0.000 2.578 254 S HA 0.398 4.870 4.470 0.003 0.000 0.231 254 S C 1.192 175.792 174.600 -0.001 0.000 0.994 254 S CA 0.350 58.558 58.200 0.013 0.000 0.956 254 S CB -0.321 62.890 63.200 0.019 0.000 0.870 254 S HN 0.859 nan 8.310 nan 0.000 0.494 255 G N 2.035 110.832 108.800 -0.004 0.000 2.283 255 G HA2 -0.231 3.730 3.960 0.003 0.000 0.280 255 G HA3 -0.231 3.730 3.960 0.003 0.000 0.280 255 G C -0.037 174.849 174.900 -0.023 0.000 1.029 255 G CA 0.433 45.521 45.100 -0.020 0.000 0.840 255 G HN 0.543 nan 8.290 nan 0.000 0.505 256 L N -0.153 121.068 121.223 -0.004 0.000 2.453 256 L HA 0.352 4.694 4.340 0.003 0.000 0.272 256 L C 0.748 177.625 176.870 0.013 0.000 1.182 256 L CA 0.300 55.142 54.840 0.002 0.000 0.858 256 L CB 0.498 42.527 42.059 -0.051 0.000 1.120 256 L HN 0.330 nan 8.230 nan 0.000 0.474 257 E N 2.606 122.805 120.200 -0.001 0.000 2.256 257 E HA 0.591 4.943 4.350 0.003 0.000 0.267 257 E C -1.316 175.305 176.600 0.034 0.000 0.892 257 E CA -0.821 55.556 56.400 -0.038 0.000 0.775 257 E CB 3.024 32.685 29.700 -0.064 0.000 1.207 257 E HN 0.207 nan 8.360 nan 0.000 0.420 258 V N 1.991 121.935 119.914 0.049 0.000 2.531 258 V HA 0.184 4.306 4.120 0.003 0.000 0.301 258 V C 0.090 176.230 176.094 0.078 0.000 1.034 258 V CA -0.831 61.554 62.300 0.142 0.000 0.865 258 V CB 1.762 33.740 31.823 0.259 0.000 0.995 258 V HN 0.847 nan 8.190 nan 0.000 0.424 259 S N 4.039 119.767 115.700 0.047 0.000 2.568 259 S HA 0.211 4.683 4.470 0.003 0.000 0.282 259 S C 0.848 175.501 174.600 0.089 0.000 1.338 259 S CA -0.029 58.160 58.200 -0.020 0.000 1.045 259 S CB 0.245 63.455 63.200 0.016 0.000 0.873 259 S HN 0.416 nan 8.310 nan 0.000 0.516 260 F N 1.224 121.230 119.950 0.093 0.000 2.216 260 F HA 0.042 4.571 4.527 0.003 0.000 0.300 260 F C 2.473 178.285 175.800 0.021 0.000 1.085 260 F CA 1.278 59.324 58.000 0.076 0.000 1.326 260 F CB -1.295 37.762 39.000 0.094 0.000 1.027 260 F HN 0.749 nan 8.300 nan 0.000 0.497 261 E N 0.667 120.982 120.200 0.190 0.000 2.118 261 E HA -0.200 4.152 4.350 0.003 0.000 0.195 261 E C 1.969 178.675 176.600 0.178 0.000 0.992 261 E CA 1.634 58.124 56.400 0.150 0.000 0.804 261 E CB -0.196 29.590 29.700 0.144 0.000 0.741 261 E HN 0.236 nan 8.360 nan 0.000 0.458 262 E N 0.079 120.343 120.200 0.108 0.000 2.072 262 E HA -0.092 4.260 4.350 0.003 0.000 0.190 262 E C 2.336 178.838 176.600 -0.163 0.000 0.982 262 E CA 0.817 57.169 56.400 -0.082 0.000 0.803 262 E CB -0.279 29.189 29.700 -0.387 0.000 0.755 262 E HN 0.379 nan 8.360 nan 0.000 0.453 263 L N 0.595 121.810 121.223 -0.014 0.000 2.046 263 L HA -0.145 4.197 4.340 0.003 0.000 0.208 263 L C 2.835 179.767 176.870 0.102 0.000 1.077 263 L CA 1.299 56.194 54.840 0.092 0.000 0.747 263 L CB -0.469 41.714 42.059 0.207 0.000 0.896 263 L HN 0.072 nan 8.230 nan 0.000 0.432 264 R N -0.062 120.480 120.500 0.070 0.000 2.081 264 R HA -0.158 4.184 4.340 0.003 0.000 0.235 264 R C 2.163 178.477 176.300 0.022 0.000 1.131 264 R CA 2.057 58.167 56.100 0.017 0.000 0.960 264 R CB -0.390 29.891 30.300 -0.033 0.000 0.856 264 R HN 0.191 nan 8.270 nan 0.000 0.436 265 T N 0.557 115.120 114.554 0.014 0.000 2.788 265 T HA -0.138 4.213 4.350 0.003 0.000 0.268 265 T C 1.267 175.915 174.700 -0.086 0.000 1.044 265 T CA 1.455 63.475 62.100 -0.133 0.000 1.139 265 T CB -0.322 68.222 68.868 -0.541 0.000 0.867 265 T HN 0.291 nan 8.240 nan 0.000 0.454 266 F N 1.485 121.405 119.950 -0.050 0.000 2.146 266 F HA 0.233 4.762 4.527 0.003 0.000 0.298 266 F C 1.613 177.445 175.800 0.053 0.000 1.096 266 F CA 1.176 59.224 58.000 0.081 0.000 1.275 266 F CB -0.584 38.504 39.000 0.146 0.000 1.008 266 F HN 0.378 nan 8.300 nan 0.000 0.480 267 G N -0.223 108.633 108.800 0.092 0.000 2.512 267 G HA2 0.145 4.107 3.960 0.003 0.000 0.240 267 G HA3 0.145 4.107 3.960 0.003 0.000 0.240 267 G C 0.790 175.751 174.900 0.102 0.000 1.246 267 G CA 0.047 45.146 45.100 -0.001 0.000 0.919 267 G HN 1.504 nan 8.290 nan 0.000 0.577 268 G N -1.214 107.591 108.800 0.008 0.000 2.594 268 G HA2 -0.300 3.662 3.960 0.003 0.000 0.297 268 G HA3 -0.300 3.662 3.960 0.003 0.000 0.297 268 G C 1.023 175.974 174.900 0.085 0.000 1.273 268 G CA 1.676 46.825 45.100 0.082 0.000 0.974 268 G HN 2.168 nan 8.290 nan 0.000 0.552 269 H N 1.245 120.332 119.070 0.028 0.000 2.491 269 H HA -0.052 4.505 4.556 0.003 0.000 0.290 269 H C 2.277 177.455 175.328 -0.250 0.000 1.050 269 H CA 1.902 57.878 56.048 -0.121 0.000 1.309 269 H CB -0.040 29.655 29.762 -0.111 0.000 1.392 269 H HN 0.497 nan 8.280 nan 0.000 0.554 270 D N 0.708 121.088 120.400 -0.033 0.000 2.149 270 D HA -0.105 4.537 4.640 0.003 0.000 0.198 270 D C 2.237 178.464 176.300 -0.122 0.000 0.990 270 D CA 1.264 55.268 54.000 0.006 0.000 0.839 270 D CB -0.387 40.575 40.800 0.270 0.000 0.948 270 D HN 0.462 nan 8.370 nan 0.000 0.460 271 A N 0.647 123.409 122.820 -0.097 0.000 2.070 271 A HA -0.203 4.118 4.320 0.003 0.000 0.220 271 A C 1.870 179.300 177.584 -0.257 0.000 1.159 271 A CA 1.229 53.194 52.037 -0.120 0.000 0.656 271 A CB -0.389 18.558 19.000 -0.088 0.000 0.800 271 A HN 0.181 nan 8.150 nan 0.000 0.453 272 K N -1.190 118.930 120.400 -0.466 0.000 2.442 272 K HA -0.029 4.293 4.320 0.003 0.000 0.198 272 K C 0.672 176.939 176.600 -0.555 0.000 1.042 272 K CA 0.760 56.725 56.287 -0.536 0.000 0.958 272 K CB -0.223 31.848 32.500 -0.715 0.000 0.766 272 K HN 0.495 nan 8.250 nan 0.000 0.474 273 F N 0.993 120.679 119.950 -0.439 0.000 2.802 273 F HA 0.069 4.598 4.527 0.003 0.000 0.300 273 F C 0.810 176.338 175.800 -0.454 0.000 1.168 273 F CA 0.214 57.854 58.000 -0.600 0.000 1.433 273 F CB -0.187 38.169 39.000 -1.074 0.000 1.115 273 F HN -0.122 nan 8.300 nan 0.000 0.582 274 I N 1.515 121.923 120.570 -0.269 0.000 2.307 274 I HA 0.116 4.287 4.170 0.003 0.000 0.287 274 I C -0.214 175.727 176.117 -0.293 0.000 1.054 274 I CA -1.062 59.956 61.300 -0.469 0.000 1.218 274 I CB 0.095 37.801 38.000 -0.491 0.000 1.398 274 I HN 0.023 nan 8.210 nan 0.000 0.475 275 D N 3.688 123.954 120.400 -0.225 0.000 2.419 275 D HA -0.006 4.636 4.640 0.003 0.000 0.236 275 D C 1.022 177.231 176.300 -0.153 0.000 1.165 275 D CA -0.263 53.652 54.000 -0.143 0.000 0.882 275 D CB 0.828 41.583 40.800 -0.076 0.000 1.201 275 D HN 0.355 nan 8.370 nan 0.000 0.443 276 S N 0.483 116.114 115.700 -0.114 0.000 2.365 276 S HA -0.184 4.288 4.470 0.003 0.000 0.225 276 S C 1.843 176.371 174.600 -0.119 0.000 1.039 276 S CA 0.971 59.110 58.200 -0.102 0.000 1.033 276 S CB -0.476 62.679 63.200 -0.076 0.000 0.887 276 S HN 0.489 nan 8.310 nan 0.000 0.447 277 L N 1.230 122.382 121.223 -0.118 0.000 1.989 277 L HA -0.219 4.123 4.340 0.003 0.000 0.211 277 L C 2.826 179.564 176.870 -0.220 0.000 1.071 277 L CA 1.498 56.258 54.840 -0.133 0.000 0.749 277 L CB -0.645 41.354 42.059 -0.100 0.000 0.890 277 L HN 0.378 nan 8.230 nan 0.000 0.431 278 Q N -0.575 119.057 119.800 -0.280 0.000 2.119 278 Q HA -0.246 4.096 4.340 0.003 0.000 0.201 278 Q C 2.108 177.655 176.000 -0.756 0.000 0.972 278 Q CA 1.424 56.903 55.803 -0.540 0.000 0.847 278 Q CB -0.071 28.406 28.738 -0.435 0.000 0.903 278 Q HN 0.362 nan 8.270 nan 0.000 0.433 279 E N 1.360 121.354 120.200 -0.344 0.000 2.077 279 E HA -0.169 4.182 4.350 0.003 0.000 0.193 279 E C 1.536 178.103 176.600 -0.054 0.000 0.989 279 E CA 1.273 57.624 56.400 -0.081 0.000 0.800 279 E CB -0.085 29.601 29.700 -0.024 0.000 0.746 279 E HN 0.245 nan 8.360 nan 0.000 0.452 280 N N 0.654 119.282 118.700 -0.121 0.000 2.188 280 N HA -0.167 4.575 4.740 0.003 0.000 0.184 280 N C 1.668 177.111 175.510 -0.112 0.000 1.018 280 N CA 1.210 54.208 53.050 -0.086 0.000 0.858 280 N CB -0.287 38.145 38.487 -0.092 0.000 0.989 280 N HN 0.439 nan 8.380 nan 0.000 0.426 281 E N 0.126 120.185 120.200 -0.235 0.000 2.058 281 E HA -0.166 4.186 4.350 0.003 0.000 0.194 281 E C 1.343 177.871 176.600 -0.120 0.000 0.997 281 E CA 1.024 57.278 56.400 -0.242 0.000 0.801 281 E CB -0.043 29.406 29.700 -0.419 0.000 0.746 281 E HN 0.161 nan 8.360 nan 0.000 0.450 282 F N 0.954 120.906 119.950 0.003 0.000 2.102 282 F HA -0.058 4.470 4.527 0.003 0.000 0.298 282 F C 2.657 178.492 175.800 0.058 0.000 1.105 282 F CA 1.248 59.267 58.000 0.030 0.000 1.239 282 F CB -0.999 38.144 39.000 0.239 0.000 0.991 282 F HN 0.018 nan 8.300 nan 0.000 0.474 283 R N 0.461 121.080 120.500 0.197 0.000 2.083 283 R HA -0.206 4.136 4.340 0.003 0.000 0.237 283 R C 2.252 178.552 176.300 -0.001 0.000 1.137 283 R CA 1.612 57.671 56.100 -0.068 0.000 0.951 283 R CB -0.700 29.553 30.300 -0.078 0.000 0.851 283 R HN 0.314 nan 8.270 nan 0.000 0.434 284 L N 0.097 121.315 121.223 -0.008 0.000 2.046 284 L HA -0.174 4.168 4.340 0.003 0.000 0.208 284 L C 2.040 178.912 176.870 0.003 0.000 1.077 284 L CA 1.743 56.570 54.840 -0.022 0.000 0.747 284 L CB -0.857 41.184 42.059 -0.029 0.000 0.896 284 L HN 0.235 nan 8.230 nan 0.000 0.432 285 Y N -0.809 119.408 120.300 -0.138 0.000 2.128 285 Y HA -0.331 4.220 4.550 0.003 0.000 0.284 285 Y C 2.209 177.966 175.900 -0.238 0.000 1.154 285 Y CA 2.226 60.191 58.100 -0.224 0.000 1.149 285 Y CB -0.516 37.734 38.460 -0.350 0.000 0.976 285 Y HN 0.296 nan 8.280 nan 0.000 0.505 286 Y N -1.811 118.553 120.300 0.106 0.000 2.373 286 Y HA -0.179 4.373 4.550 0.003 0.000 0.293 286 Y C 2.293 178.004 175.900 -0.315 0.000 1.129 286 Y CA 1.092 59.202 58.100 0.017 0.000 1.226 286 Y CB -1.337 37.248 38.460 0.210 0.000 1.000 286 Y HN 0.335 nan 8.280 nan 0.000 0.549 287 Y N 1.398 121.321 120.300 -0.629 0.000 2.181 287 Y HA -0.250 4.302 4.550 0.003 0.000 0.288 287 Y C 1.921 177.477 175.900 -0.574 0.000 1.146 287 Y CA 1.662 58.987 58.100 -1.291 0.000 1.164 287 Y CB -0.547 37.277 38.460 -1.060 0.000 0.982 287 Y HN 0.037 nan 8.280 nan 0.000 0.515 288 N N 0.385 118.825 118.700 -0.433 0.000 2.142 288 N HA -0.152 4.590 4.740 0.003 0.000 0.186 288 N C 1.670 176.980 175.510 -0.333 0.000 1.023 288 N CA 1.301 54.110 53.050 -0.403 0.000 0.852 288 N CB -0.259 38.067 38.487 -0.268 0.000 0.998 288 N HN 0.308 nan 8.380 nan 0.000 0.424 289 K N 0.598 120.844 120.400 -0.256 0.000 2.103 289 K HA -0.059 4.263 4.320 0.003 0.000 0.207 289 K C 1.855 178.447 176.600 -0.013 0.000 1.048 289 K CA 0.710 56.935 56.287 -0.103 0.000 0.930 289 K CB -0.580 31.957 32.500 0.062 0.000 0.716 289 K HN 0.171 nan 8.250 nan 0.000 0.444 290 F N 1.798 121.561 119.950 -0.312 0.000 2.234 290 F HA -0.067 4.462 4.527 0.003 0.000 0.299 290 F C 2.118 177.658 175.800 -0.434 0.000 1.087 290 F CA 0.898 58.677 58.000 -0.368 0.000 1.340 290 F CB -0.268 38.613 39.000 -0.197 0.000 1.031 290 F HN 0.003 nan 8.300 nan 0.000 0.500 291 K N -0.087 120.132 120.400 -0.303 0.000 2.097 291 K HA -0.150 4.171 4.320 0.003 0.000 0.205 291 K C 1.648 178.110 176.600 -0.230 0.000 1.050 291 K CA 1.458 57.555 56.287 -0.316 0.000 0.938 291 K CB -0.293 31.962 32.500 -0.408 0.000 0.718 291 K HN 0.196 nan 8.250 nan 0.000 0.442 292 D N 1.107 121.375 120.400 -0.219 0.000 2.144 292 D HA -0.122 4.520 4.640 0.003 0.000 0.199 292 D C 1.945 178.111 176.300 -0.224 0.000 0.984 292 D CA 1.014 54.914 54.000 -0.167 0.000 0.834 292 D CB -0.115 40.611 40.800 -0.124 0.000 0.955 292 D HN 0.203 nan 8.370 nan 0.000 0.465 293 I N 1.340 121.666 120.570 -0.406 0.000 2.286 293 I HA -0.232 3.940 4.170 0.003 0.000 0.248 293 I C 2.565 178.399 176.117 -0.472 0.000 1.115 293 I CA 0.840 61.702 61.300 -0.732 0.000 1.392 293 I CB -0.188 37.043 38.000 -1.281 0.000 1.065 293 I HN -0.089 nan 8.210 nan 0.000 0.418 294 A N 0.830 123.456 122.820 -0.324 0.000 1.902 294 A HA -0.219 4.103 4.320 0.003 0.000 0.217 294 A C 2.523 180.107 177.584 0.001 0.000 1.181 294 A CA 2.204 54.168 52.037 -0.122 0.000 0.623 294 A CB -0.797 18.166 19.000 -0.061 0.000 0.818 294 A HN 0.524 nan 8.150 nan 0.000 0.443 295 S N -1.100 114.574 115.700 -0.043 0.000 2.371 295 S HA -0.133 4.339 4.470 0.003 0.000 0.224 295 S C 1.852 176.470 174.600 0.031 0.000 1.029 295 S CA 1.820 60.022 58.200 0.002 0.000 0.978 295 S CB -1.207 61.978 63.200 -0.025 0.000 0.833 295 S HN 0.446 nan 8.310 nan 0.000 0.466 296 T N 2.936 117.496 114.554 0.009 0.000 2.759 296 T HA 0.095 4.446 4.350 0.003 0.000 0.269 296 T C 1.636 176.415 174.700 0.131 0.000 1.042 296 T CA 1.408 63.553 62.100 0.075 0.000 1.140 296 T CB -0.515 68.415 68.868 0.104 0.000 0.864 296 T HN 0.324 nan 8.240 nan 0.000 0.455 297 L N 0.950 122.258 121.223 0.142 0.000 2.217 297 L HA -0.033 4.308 4.340 0.003 0.000 0.211 297 L C 2.389 179.410 176.870 0.252 0.000 1.107 297 L CA 0.688 55.666 54.840 0.229 0.000 0.783 297 L CB -0.438 41.762 42.059 0.235 0.000 0.919 297 L HN 0.210 nan 8.230 nan 0.000 0.442 298 N N 0.360 119.176 118.700 0.192 0.000 2.270 298 N HA -0.112 4.629 4.740 0.003 0.000 0.181 298 N C 1.589 177.146 175.510 0.078 0.000 1.016 298 N CA 1.023 54.144 53.050 0.119 0.000 0.870 298 N CB 0.003 38.535 38.487 0.075 0.000 0.979 298 N HN 0.342 nan 8.380 nan 0.000 0.431 299 K N 0.668 121.115 120.400 0.078 0.000 2.432 299 K HA 0.178 4.500 4.320 0.003 0.000 0.196 299 K C 0.430 177.071 176.600 0.069 0.000 1.038 299 K CA -0.035 56.289 56.287 0.061 0.000 0.986 299 K CB 0.258 32.792 32.500 0.056 0.000 0.782 299 K HN 0.045 nan 8.250 nan 0.000 0.485 300 A N 1.607 124.481 122.820 0.090 0.000 2.444 300 A HA 0.065 4.387 4.320 0.003 0.000 0.273 300 A C 0.519 178.147 177.584 0.074 0.000 1.136 300 A CA 0.184 52.274 52.037 0.089 0.000 0.799 300 A CB 0.293 19.359 19.000 0.110 0.000 1.081 300 A HN 0.013 nan 8.150 nan 0.000 0.509 301 K N 0.672 121.109 120.400 0.061 0.000 2.367 301 K HA 0.150 4.472 4.320 0.003 0.000 0.195 301 K C 0.245 176.875 176.600 0.050 0.000 1.060 301 K CA 0.990 57.307 56.287 0.049 0.000 1.022 301 K CB 0.555 33.078 32.500 0.039 0.000 0.894 301 K HN 0.806 nan 8.250 nan 0.000 0.540 302 S N -1.094 114.641 115.700 0.059 0.000 2.607 302 S HA 0.578 5.050 4.470 0.003 0.000 0.273 302 S C -1.052 173.597 174.600 0.083 0.000 1.148 302 S CA -0.985 57.252 58.200 0.062 0.000 0.833 302 S CB 1.567 64.800 63.200 0.055 0.000 1.130 302 S HN 0.058 nan 8.310 nan 0.000 0.470 303 I N 1.491 122.116 120.570 0.093 0.000 2.646 303 I HA 0.666 4.838 4.170 0.003 0.000 0.299 303 I C -1.345 174.868 176.117 0.159 0.000 1.036 303 I CA -1.201 60.184 61.300 0.142 0.000 1.074 303 I CB 1.893 39.964 38.000 0.119 0.000 1.258 303 I HN 0.640 nan 8.210 nan 0.000 0.430 304 V N 6.507 126.553 119.914 0.219 0.000 2.509 304 V HA 0.843 4.965 4.120 0.003 0.000 0.284 304 V C 0.552 176.762 176.094 0.193 0.000 1.047 304 V CA 0.464 62.856 62.300 0.153 0.000 0.952 304 V CB 0.430 32.305 31.823 0.087 0.000 0.988 304 V HN 1.122 nan 8.190 nan 0.000 0.469 305 G N 3.921 112.793 108.800 0.120 0.000 2.661 305 G HA2 -0.003 3.958 3.960 0.003 0.000 0.685 305 G HA3 -0.003 3.958 3.960 0.003 0.000 0.685 305 G C 0.079 175.049 174.900 0.117 0.000 1.298 305 G CA 0.009 45.180 45.100 0.118 0.000 0.855 305 G HN 1.442 nan 8.290 nan 0.000 0.560 306 T N -3.855 110.756 114.554 0.096 0.000 3.144 306 T HA 0.358 4.710 4.350 0.003 0.000 0.290 306 T C 2.011 176.746 174.700 0.059 0.000 0.966 306 T CA 1.387 63.527 62.100 0.068 0.000 0.907 306 T CB 0.146 69.039 68.868 0.042 0.000 1.152 306 T HN 1.733 nan 8.240 nan 0.000 0.532 307 T N 0.317 114.927 114.554 0.093 0.000 2.812 307 T HA 0.473 4.825 4.350 0.003 0.000 0.264 307 T C 0.929 175.643 174.700 0.024 0.000 1.042 307 T CA 0.580 62.722 62.100 0.070 0.000 1.140 307 T CB -0.240 68.701 68.868 0.120 0.000 0.870 307 T HN 0.701 nan 8.240 nan 0.000 0.445 308 A N 1.215 124.067 122.820 0.054 0.000 2.469 308 A HA 0.727 5.048 4.320 0.003 0.000 0.299 308 A C 0.068 177.653 177.584 0.002 0.000 1.098 308 A CA -0.594 51.426 52.037 -0.028 0.000 0.737 308 A CB 1.602 20.602 19.000 0.000 0.000 1.312 308 A HN 0.562 nan 8.150 nan 0.000 0.414 309 S N 0.367 116.067 115.700 0.001 0.000 2.632 309 S HA 0.392 4.864 4.470 0.003 0.000 0.271 309 S C 0.982 175.600 174.600 0.029 0.000 1.260 309 S CA -0.189 58.028 58.200 0.028 0.000 1.010 309 S CB 0.863 64.083 63.200 0.033 0.000 0.965 309 S HN 1.387 nan 8.310 nan 0.000 0.534 310 L N 1.438 122.676 121.223 0.024 0.000 2.012 310 L HA -0.160 4.182 4.340 0.003 0.000 0.210 310 L C 2.850 179.734 176.870 0.022 0.000 1.073 310 L CA 2.213 57.060 54.840 0.013 0.000 0.748 310 L CB -1.170 40.913 42.059 0.039 0.000 0.891 310 L HN 0.952 nan 8.230 nan 0.000 0.431 311 Q N -1.476 118.354 119.800 0.050 0.000 2.170 311 Q HA -0.296 4.045 4.340 0.003 0.000 0.203 311 Q C 2.233 178.258 176.000 0.043 0.000 0.976 311 Q CA 2.082 57.922 55.803 0.061 0.000 0.858 311 Q CB -1.348 27.428 28.738 0.063 0.000 0.907 311 Q HN 0.657 nan 8.270 nan 0.000 0.433 312 Y N 1.314 121.569 120.300 -0.075 0.000 2.133 312 Y HA -0.108 4.443 4.550 0.003 0.000 0.287 312 Y C 2.294 178.070 175.900 -0.207 0.000 1.134 312 Y CA 1.672 59.701 58.100 -0.119 0.000 1.133 312 Y CB -0.134 38.250 38.460 -0.127 0.000 0.987 312 Y HN -0.040 nan 8.280 nan 0.000 0.502 313 M N 0.529 119.968 119.600 -0.269 0.000 2.213 313 M HA -0.185 4.297 4.480 0.003 0.000 0.263 313 M C 1.897 177.968 176.300 -0.381 0.000 1.062 313 M CA 1.508 56.490 55.300 -0.531 0.000 1.105 313 M CB -0.989 31.230 32.600 -0.636 0.000 1.385 313 M HN 0.260 nan 8.290 nan 0.000 0.417 314 K N -0.197 120.122 120.400 -0.135 0.000 2.097 314 K HA -0.121 4.201 4.320 0.003 0.000 0.205 314 K C 1.867 178.410 176.600 -0.096 0.000 1.050 314 K CA 0.998 57.296 56.287 0.019 0.000 0.938 314 K CB -0.267 32.371 32.500 0.231 0.000 0.718 314 K HN 0.356 nan 8.250 nan 0.000 0.442 315 N N 1.181 119.790 118.700 -0.151 0.000 2.244 315 N HA -0.116 4.626 4.740 0.003 0.000 0.183 315 N C 1.691 177.003 175.510 -0.329 0.000 1.016 315 N CA 0.792 53.737 53.050 -0.174 0.000 0.866 315 N CB 0.172 38.558 38.487 -0.167 0.000 0.980 315 N HN -0.081 nan 8.380 nan 0.000 0.430 316 V N 0.657 120.225 119.914 -0.576 0.000 2.343 316 V HA -0.186 3.936 4.120 0.003 0.000 0.247 316 V C 1.714 177.470 176.094 -0.563 0.000 1.051 316 V CA 1.431 63.312 62.300 -0.699 0.000 1.036 316 V CB -0.690 30.512 31.823 -1.036 0.000 0.654 316 V HN 0.182 nan 8.190 nan 0.000 0.451 317 F N 0.080 119.901 119.950 -0.214 0.000 2.615 317 F HA 0.097 4.626 4.527 0.003 0.000 0.297 317 F C 2.188 177.911 175.800 -0.128 0.000 1.124 317 F CA 0.791 58.725 58.000 -0.110 0.000 1.451 317 F CB -0.452 38.589 39.000 0.068 0.000 1.103 317 F HN 0.066 nan 8.300 nan 0.000 0.569 318 K N 0.813 121.142 120.400 -0.118 0.000 2.103 318 K HA -0.131 4.190 4.320 0.003 0.000 0.204 318 K C 1.683 178.269 176.600 -0.024 0.000 1.052 318 K CA 1.415 57.602 56.287 -0.166 0.000 0.945 318 K CB 0.019 32.429 32.500 -0.150 0.000 0.722 318 K HN 0.262 nan 8.250 nan 0.000 0.443 319 E N 0.458 120.624 120.200 -0.056 0.000 2.112 319 E HA -0.156 4.195 4.350 0.003 0.000 0.190 319 E C 1.969 178.568 176.600 -0.002 0.000 0.979 319 E CA 0.765 57.150 56.400 -0.025 0.000 0.814 319 E CB 0.065 29.724 29.700 -0.068 0.000 0.762 319 E HN 0.238 nan 8.360 nan 0.000 0.460 320 K N 0.626 120.980 120.400 -0.078 0.000 2.002 320 K HA -0.167 4.155 4.320 0.003 0.000 0.209 320 K C 1.388 177.941 176.600 -0.079 0.000 1.048 320 K CA 1.416 57.615 56.287 -0.146 0.000 0.930 320 K CB -0.077 32.160 32.500 -0.439 0.000 0.714 320 K HN 0.118 nan 8.250 nan 0.000 0.438 321 Y N 0.595 120.960 120.300 0.108 0.000 2.466 321 Y HA 0.255 4.807 4.550 0.003 0.000 0.272 321 Y C 0.150 176.166 175.900 0.194 0.000 1.169 321 Y CA 0.060 58.223 58.100 0.104 0.000 1.285 321 Y CB 0.024 38.359 38.460 -0.210 0.000 1.078 321 Y HN 0.036 nan 8.280 nan 0.000 0.523 322 L N 0.315 121.677 121.223 0.233 0.000 3.660 322 L HA -0.288 4.053 4.340 0.003 0.000 0.440 322 L C -0.482 176.515 176.870 0.211 0.000 1.262 322 L CA 0.026 54.983 54.840 0.195 0.000 0.837 322 L CB -1.840 40.338 42.059 0.199 0.000 1.689 322 L HN 0.199 nan 8.230 nan 0.000 0.890 323 L N -0.926 120.400 121.223 0.171 0.000 2.475 323 L HA 0.384 4.726 4.340 0.003 0.000 0.253 323 L C 1.007 177.999 176.870 0.203 0.000 1.198 323 L CA -0.045 54.897 54.840 0.169 0.000 0.814 323 L CB 1.081 43.173 42.059 0.056 0.000 1.134 323 L HN 0.141 nan 8.230 nan 0.000 0.478 324 S N -0.169 115.669 115.700 0.230 0.000 2.593 324 S HA 0.384 4.856 4.470 0.003 0.000 0.297 324 S C -0.671 174.087 174.600 0.264 0.000 1.112 324 S CA -0.666 57.659 58.200 0.209 0.000 1.043 324 S CB 1.804 65.095 63.200 0.152 0.000 1.054 324 S HN 0.525 nan 8.310 nan 0.000 0.516 325 E N 1.787 122.092 120.200 0.176 0.000 2.224 325 E HA 0.276 4.628 4.350 0.003 0.000 0.265 325 E C -1.171 175.432 176.600 0.004 0.000 0.878 325 E CA -0.703 55.732 56.400 0.059 0.000 0.759 325 E CB 0.915 30.632 29.700 0.028 0.000 1.164 325 E HN 0.722 nan 8.360 nan 0.000 0.414 326 D N 2.467 122.844 120.400 -0.038 0.000 2.507 326 D HA 0.100 4.742 4.640 0.003 0.000 0.280 326 D C 0.863 177.137 176.300 -0.044 0.000 1.219 326 D CA -0.253 53.732 54.000 -0.025 0.000 1.085 326 D CB 0.041 40.830 40.800 -0.019 0.000 1.134 326 D HN 0.336 nan 8.370 nan 0.000 0.583 327 T N -0.274 114.262 114.554 -0.030 0.000 2.635 327 T HA -0.131 4.220 4.350 0.003 0.000 0.267 327 T C 1.918 176.590 174.700 -0.047 0.000 1.040 327 T CA 2.081 64.163 62.100 -0.030 0.000 1.156 327 T CB -0.512 68.345 68.868 -0.019 0.000 0.863 327 T HN 0.402 nan 8.240 nan 0.000 0.430 328 S N -0.073 115.594 115.700 -0.055 0.000 2.474 328 S HA 0.223 4.695 4.470 0.003 0.000 0.235 328 S C 1.819 176.354 174.600 -0.108 0.000 0.997 328 S CA 0.824 58.984 58.200 -0.066 0.000 0.949 328 S CB -0.267 62.899 63.200 -0.056 0.000 0.766 328 S HN 0.835 nan 8.310 nan 0.000 0.517 329 G N 0.866 109.576 108.800 -0.151 0.000 2.159 329 G HA2 -0.225 3.736 3.960 0.003 0.000 0.227 329 G HA3 -0.225 3.736 3.960 0.003 0.000 0.227 329 G C 0.001 174.631 174.900 -0.450 0.000 0.986 329 G CA -0.064 44.876 45.100 -0.266 0.000 0.651 329 G HN 0.379 nan 8.290 nan 0.000 0.523 330 K N 0.116 120.342 120.400 -0.290 0.000 2.326 330 K HA 0.618 4.940 4.320 0.003 0.000 0.275 330 K C 0.041 176.480 176.600 -0.267 0.000 1.018 330 K CA -0.200 55.937 56.287 -0.251 0.000 0.962 330 K CB -0.013 32.429 32.500 -0.096 0.000 0.953 330 K HN 0.026 nan 8.250 nan 0.000 0.475 331 F N 1.274 121.232 119.950 0.013 0.000 2.397 331 F HA 0.450 4.978 4.527 0.003 0.000 0.331 331 F C 0.580 176.382 175.800 0.002 0.000 1.090 331 F CA -0.253 57.756 58.000 0.016 0.000 1.065 331 F CB 1.577 40.587 39.000 0.016 0.000 1.184 331 F HN 0.569 nan 8.300 nan 0.000 0.499 332 S N 0.199 116.042 115.700 0.238 0.000 2.570 332 S HA 0.756 5.227 4.470 0.003 0.000 0.270 332 S C -1.608 173.065 174.600 0.122 0.000 1.149 332 S CA -0.997 57.275 58.200 0.121 0.000 0.837 332 S CB 1.325 64.579 63.200 0.090 0.000 1.124 332 S HN 0.304 nan 8.310 nan 0.000 0.465 333 V N 1.911 121.868 119.914 0.071 0.000 2.407 333 V HA 0.434 4.555 4.120 0.003 0.000 0.278 333 V C -0.219 176.000 176.094 0.208 0.000 1.037 333 V CA -0.334 62.042 62.300 0.127 0.000 0.900 333 V CB 1.037 32.849 31.823 -0.018 0.000 0.983 333 V HN 0.999 nan 8.190 nan 0.000 0.459 334 D N 3.439 123.987 120.400 0.245 0.000 2.249 334 D HA 0.201 4.843 4.640 0.003 0.000 0.246 334 D C 1.049 177.518 176.300 0.283 0.000 1.114 334 D CA -0.311 53.822 54.000 0.222 0.000 0.854 334 D CB 1.280 42.184 40.800 0.173 0.000 1.132 334 D HN 0.521 nan 8.370 nan 0.000 0.461 335 K N 3.230 123.762 120.400 0.219 0.000 2.032 335 K HA -0.149 4.172 4.320 0.003 0.000 0.209 335 K C 1.685 178.381 176.600 0.159 0.000 1.048 335 K CA 1.134 57.506 56.287 0.141 0.000 0.927 335 K CB -0.028 32.441 32.500 -0.052 0.000 0.712 335 K HN 0.569 nan 8.250 nan 0.000 0.441 336 L N 0.755 122.045 121.223 0.112 0.000 2.017 336 L HA -0.217 4.124 4.340 0.003 0.000 0.208 336 L C 2.453 179.386 176.870 0.105 0.000 1.073 336 L CA 1.572 56.462 54.840 0.084 0.000 0.745 336 L CB -0.306 41.788 42.059 0.059 0.000 0.894 336 L HN 0.186 nan 8.230 nan 0.000 0.432 337 K N -0.822 119.667 120.400 0.148 0.000 2.097 337 K HA -0.187 4.135 4.320 0.003 0.000 0.205 337 K C 2.045 178.760 176.600 0.191 0.000 1.050 337 K CA 1.357 57.737 56.287 0.155 0.000 0.938 337 K CB -0.253 32.356 32.500 0.181 0.000 0.718 337 K HN 0.105 nan 8.250 nan 0.000 0.442 338 F N 2.895 122.933 119.950 0.147 0.000 2.075 338 F HA -0.208 4.321 4.527 0.003 0.000 0.297 338 F C 1.580 177.428 175.800 0.081 0.000 1.113 338 F CA 1.661 59.747 58.000 0.144 0.000 1.218 338 F CB -0.231 38.878 39.000 0.181 0.000 0.984 338 F HN -0.031 nan 8.300 nan 0.000 0.472 339 D N 0.509 120.924 120.400 0.025 0.000 2.149 339 D HA -0.221 4.420 4.640 0.003 0.000 0.198 339 D C 2.203 178.437 176.300 -0.109 0.000 0.990 339 D CA 1.498 55.455 54.000 -0.072 0.000 0.839 339 D CB -0.424 40.395 40.800 0.033 0.000 0.948 339 D HN 0.368 nan 8.370 nan 0.000 0.460 340 K N 0.077 120.437 120.400 -0.067 0.000 2.025 340 K HA -0.136 4.186 4.320 0.003 0.000 0.207 340 K C 2.080 178.596 176.600 -0.141 0.000 1.049 340 K CA 0.685 56.924 56.287 -0.081 0.000 0.933 340 K CB -0.179 32.301 32.500 -0.033 0.000 0.714 340 K HN 0.040 nan 8.250 nan 0.000 0.438 341 L N 0.540 121.682 121.223 -0.136 0.000 2.027 341 L HA -0.146 4.196 4.340 0.003 0.000 0.206 341 L C 2.194 178.897 176.870 -0.278 0.000 1.074 341 L CA 1.660 56.399 54.840 -0.169 0.000 0.745 341 L CB -0.869 41.172 42.059 -0.031 0.000 0.898 341 L HN 0.261 nan 8.230 nan 0.000 0.433 342 Y N 0.466 120.444 120.300 -0.535 0.000 2.165 342 Y HA -0.274 4.278 4.550 0.003 0.000 0.286 342 Y C 2.651 178.323 175.900 -0.378 0.000 1.155 342 Y CA 2.336 60.096 58.100 -0.567 0.000 1.164 342 Y CB -0.227 37.695 38.460 -0.897 0.000 0.978 342 Y HN 0.179 nan 8.280 nan 0.000 0.513 343 K N 0.135 120.370 120.400 -0.275 0.000 2.057 343 K HA -0.219 4.103 4.320 0.003 0.000 0.206 343 K C 2.140 178.514 176.600 -0.377 0.000 1.050 343 K CA 1.714 57.831 56.287 -0.283 0.000 0.935 343 K CB -0.439 31.965 32.500 -0.160 0.000 0.715 343 K HN 0.440 nan 8.250 nan 0.000 0.439 344 M N 1.218 120.574 119.600 -0.407 0.000 2.065 344 M HA -0.125 4.357 4.480 0.003 0.000 0.259 344 M C 1.924 177.704 176.300 -0.867 0.000 1.069 344 M CA 1.545 56.486 55.300 -0.598 0.000 1.110 344 M CB -0.361 31.927 32.600 -0.519 0.000 1.328 344 M HN 0.148 nan 8.290 nan 0.000 0.405 345 L N -0.924 119.924 121.223 -0.624 0.000 2.201 345 L HA -0.125 4.217 4.340 0.003 0.000 0.212 345 L C 2.125 178.878 176.870 -0.195 0.000 1.105 345 L CA 1.628 56.240 54.840 -0.379 0.000 0.775 345 L CB -0.987 40.912 42.059 -0.267 0.000 0.913 345 L HN 0.577 nan 8.230 nan 0.000 0.440 346 T N -5.457 108.856 114.554 -0.401 0.000 3.000 346 T HA 0.092 4.444 4.350 0.003 0.000 0.248 346 T C 1.484 176.039 174.700 -0.242 0.000 1.034 346 T CA 0.026 61.912 62.100 -0.356 0.000 1.060 346 T CB 0.278 68.731 68.868 -0.693 0.000 0.983 346 T HN 0.259 nan 8.240 nan 0.000 0.482 347 E N 0.217 120.252 120.200 -0.276 0.000 2.364 347 E HA 0.272 4.624 4.350 0.003 0.000 0.203 347 E C 1.608 178.088 176.600 -0.199 0.000 0.888 347 E CA -0.127 56.151 56.400 -0.204 0.000 0.989 347 E CB 0.436 30.024 29.700 -0.188 0.000 0.985 347 E HN 0.260 nan 8.360 nan 0.000 0.499 348 I N 0.662 121.056 120.570 -0.293 0.000 2.400 348 I HA -0.095 4.077 4.170 0.003 0.000 0.248 348 I C 0.507 176.529 176.117 -0.159 0.000 1.109 348 I CA 0.974 62.107 61.300 -0.278 0.000 1.425 348 I CB -0.472 37.281 38.000 -0.413 0.000 1.094 348 I HN 0.034 nan 8.210 nan 0.000 0.425 349 Y N 3.097 123.285 120.300 -0.187 0.000 2.627 349 Y HA 0.351 4.902 4.550 0.003 0.000 0.347 349 Y C 0.957 176.798 175.900 -0.099 0.000 1.099 349 Y CA -1.338 56.669 58.100 -0.155 0.000 1.408 349 Y CB -0.767 37.635 38.460 -0.097 0.000 1.247 349 Y HN 0.082 nan 8.280 nan 0.000 0.506 350 T N -2.471 112.107 114.554 0.040 0.000 2.896 350 T HA 0.304 4.655 4.350 0.003 0.000 0.297 350 T C 0.854 175.571 174.700 0.030 0.000 1.108 350 T CA -0.944 61.144 62.100 -0.021 0.000 1.004 350 T CB 2.294 71.099 68.868 -0.104 0.000 1.159 350 T HN 0.480 nan 8.240 nan 0.000 0.499 351 E N 0.469 120.626 120.200 -0.071 0.000 2.058 351 E HA -0.246 4.106 4.350 0.003 0.000 0.194 351 E C 1.321 177.819 176.600 -0.169 0.000 0.997 351 E CA 1.879 58.253 56.400 -0.044 0.000 0.801 351 E CB -0.181 29.485 29.700 -0.056 0.000 0.746 351 E HN 0.804 nan 8.360 nan 0.000 0.450 352 D N -0.047 120.070 120.400 -0.472 0.000 2.123 352 D HA -0.169 4.473 4.640 0.003 0.000 0.196 352 D C 1.737 177.960 176.300 -0.128 0.000 0.992 352 D CA 1.290 55.070 54.000 -0.367 0.000 0.833 352 D CB -0.099 40.465 40.800 -0.394 0.000 0.954 352 D HN 0.130 nan 8.370 nan 0.000 0.455 353 N N -0.739 117.894 118.700 -0.112 0.000 2.188 353 N HA -0.113 4.628 4.740 0.003 0.000 0.184 353 N C 1.522 176.997 175.510 -0.059 0.000 1.018 353 N CA 0.504 53.508 53.050 -0.077 0.000 0.858 353 N CB -0.388 38.011 38.487 -0.147 0.000 0.989 353 N HN 0.251 nan 8.380 nan 0.000 0.426 354 F N 0.808 120.700 119.950 -0.097 0.000 2.234 354 F HA -0.075 4.454 4.527 0.003 0.000 0.299 354 F C 2.277 178.013 175.800 -0.106 0.000 1.087 354 F CA 0.489 58.357 58.000 -0.219 0.000 1.340 354 F CB -0.429 38.458 39.000 -0.189 0.000 1.031 354 F HN -0.176 nan 8.300 nan 0.000 0.500 355 V N 0.071 120.102 119.914 0.196 0.000 2.407 355 V HA -0.313 3.808 4.120 0.003 0.000 0.248 355 V C 2.195 178.376 176.094 0.145 0.000 1.055 355 V CA 1.843 64.266 62.300 0.204 0.000 1.049 355 V CB -0.600 31.282 31.823 0.098 0.000 0.662 355 V HN 0.290 nan 8.190 nan 0.000 0.455 356 K N -0.760 119.681 120.400 0.067 0.000 2.097 356 K HA -0.126 4.195 4.320 0.003 0.000 0.206 356 K C 2.042 178.586 176.600 -0.093 0.000 1.049 356 K CA 1.561 57.837 56.287 -0.017 0.000 0.933 356 K CB -0.293 32.158 32.500 -0.081 0.000 0.717 356 K HN 0.378 nan 8.250 nan 0.000 0.442 357 F N -0.274 119.569 119.950 -0.177 0.000 2.206 357 F HA -0.051 4.478 4.527 0.003 0.000 0.298 357 F C 1.766 177.511 175.800 -0.091 0.000 1.090 357 F CA 0.939 58.804 58.000 -0.224 0.000 1.323 357 F CB -0.132 38.601 39.000 -0.446 0.000 1.028 357 F HN -0.095 nan 8.300 nan 0.000 0.492 358 F N 0.005 120.111 119.950 0.260 0.000 2.558 358 F HA 0.064 4.593 4.527 0.003 0.000 0.298 358 F C 0.951 176.853 175.800 0.169 0.000 1.119 358 F CA 0.157 58.276 58.000 0.198 0.000 1.451 358 F CB -0.675 38.443 39.000 0.196 0.000 1.091 358 F HN -0.242 nan 8.300 nan 0.000 0.563 359 K N 0.724 121.312 120.400 0.314 0.000 3.244 359 K HA -0.132 4.189 4.320 0.003 0.000 0.270 359 K C -0.498 176.369 176.600 0.445 0.000 1.016 359 K CA 0.721 57.186 56.287 0.297 0.000 0.754 359 K CB -2.230 30.401 32.500 0.217 0.000 1.326 359 K HN 0.275 nan 8.250 nan 0.000 0.465 360 V N -2.947 117.181 119.914 0.357 0.000 3.113 360 V HA 0.707 4.828 4.120 0.003 0.000 0.316 360 V C 0.272 176.248 176.094 -0.197 0.000 1.125 360 V CA -1.499 60.955 62.300 0.257 0.000 1.026 360 V CB 2.228 34.215 31.823 0.273 0.000 1.080 360 V HN 0.135 nan 8.190 nan 0.000 0.444 361 L N 2.755 123.641 121.223 -0.562 0.000 2.375 361 L HA 0.638 4.979 4.340 0.003 0.000 0.271 361 L C -0.106 176.696 176.870 -0.113 0.000 1.107 361 L CA 0.587 55.049 54.840 -0.630 0.000 0.806 361 L CB 0.829 42.392 42.059 -0.826 0.000 1.146 361 L HN 1.097 nan 8.230 nan 0.000 0.447 362 N N 1.617 120.142 118.700 -0.291 0.000 2.961 362 N HA 0.292 5.034 4.740 0.003 0.000 0.245 362 N C -1.390 173.676 175.510 -0.740 0.000 1.404 362 N CA -0.803 51.880 53.050 -0.611 0.000 0.880 362 N CB 1.852 40.241 38.487 -0.164 0.000 1.461 362 N HN 0.689 nan 8.380 nan 0.000 0.510 363 R N 1.278 121.305 120.500 -0.789 0.000 2.640 363 R HA 0.107 4.449 4.340 0.003 0.000 0.270 363 R C 0.311 176.599 176.300 -0.021 0.000 1.024 363 R CA -0.007 55.876 56.100 -0.362 0.000 1.085 363 R CB 0.506 30.676 30.300 -0.217 0.000 0.963 363 R HN 0.422 nan 8.270 nan 0.000 0.426 364 K N 0.666 121.074 120.400 0.013 0.000 2.418 364 K HA 0.026 4.348 4.320 0.003 0.000 0.195 364 K C 0.430 177.100 176.600 0.117 0.000 1.035 364 K CA 0.648 57.012 56.287 0.128 0.000 1.003 364 K CB 0.347 32.889 32.500 0.069 0.000 0.793 364 K HN 0.766 nan 8.250 nan 0.000 0.494 365 T N -2.023 112.409 114.554 -0.203 0.000 2.853 365 T HA 0.217 4.569 4.350 0.003 0.000 0.311 365 T C -0.442 173.809 174.700 -0.748 0.000 1.307 365 T CA -0.676 61.068 62.100 -0.593 0.000 1.019 365 T CB 0.888 69.645 68.868 -0.185 0.000 1.264 365 T HN 0.065 nan 8.240 nan 0.000 0.497 366 Y N 2.752 122.456 120.300 -0.994 0.000 2.457 366 Y HA 0.428 4.980 4.550 0.003 0.000 0.292 366 Y C 1.118 176.842 175.900 -0.294 0.000 1.125 366 Y CA 1.003 58.791 58.100 -0.519 0.000 1.254 366 Y CB 0.165 38.457 38.460 -0.280 0.000 1.012 366 Y HN 0.502 nan 8.280 nan 0.000 0.555 367 L N 3.310 124.402 121.223 -0.220 0.000 2.437 367 L HA 0.138 4.480 4.340 0.003 0.000 0.243 367 L C -0.324 176.311 176.870 -0.391 0.000 1.346 367 L CA -0.343 54.250 54.840 -0.411 0.000 1.233 367 L CB -1.215 40.560 42.059 -0.475 0.000 1.436 367 L HN 0.356 nan 8.230 nan 0.000 0.416 368 N N -0.118 118.381 118.700 -0.334 0.000 3.379 368 N HA 0.496 5.238 4.740 0.003 0.000 0.350 368 N C -1.066 174.114 175.510 -0.550 0.000 1.553 368 N CA -0.676 52.209 53.050 -0.275 0.000 0.712 368 N CB 1.025 39.431 38.487 -0.135 0.000 1.880 368 N HN -0.107 nan 8.380 nan 0.000 0.648 369 F N -0.174 119.703 119.950 -0.122 0.000 2.536 369 F HA 0.326 4.854 4.527 0.003 0.000 0.322 369 F C -0.438 175.324 175.800 -0.063 0.000 1.144 369 F CA -0.721 57.106 58.000 -0.287 0.000 0.924 369 F CB 1.558 40.175 39.000 -0.639 0.000 1.181 369 F HN 0.232 nan 8.300 nan 0.000 0.438 370 D N 2.665 123.194 120.400 0.216 0.000 2.423 370 D HA 0.137 4.779 4.640 0.003 0.000 0.238 370 D C 0.849 177.452 176.300 0.506 0.000 1.142 370 D CA 0.249 54.431 54.000 0.302 0.000 0.884 370 D CB 1.054 41.953 40.800 0.163 0.000 1.199 370 D HN 0.337 nan 8.370 nan 0.000 0.438 371 K N 0.657 121.321 120.400 0.440 0.000 2.262 371 K HA 0.438 4.760 4.320 0.003 0.000 0.200 371 K C 0.246 176.924 176.600 0.130 0.000 1.058 371 K CA 0.233 56.706 56.287 0.310 0.000 0.974 371 K CB 0.486 33.096 32.500 0.184 0.000 0.910 371 K HN 0.400 nan 8.250 nan 0.000 0.484 372 A N 0.173 123.024 122.820 0.052 0.000 2.566 372 A HA 0.545 4.866 4.320 0.003 0.000 0.290 372 A C -1.710 175.651 177.584 -0.372 0.000 1.071 372 A CA -0.562 51.135 52.037 -0.566 0.000 0.658 372 A CB 1.337 19.920 19.000 -0.695 0.000 1.285 372 A HN -0.109 nan 8.150 nan 0.000 0.427 373 V N 0.653 120.152 119.914 -0.691 0.000 2.540 373 V HA 0.846 4.968 4.120 0.003 0.000 0.302 373 V C -1.704 174.033 176.094 -0.595 0.000 1.035 373 V CA -0.698 61.369 62.300 -0.389 0.000 0.873 373 V CB 1.122 32.820 31.823 -0.208 0.000 0.992 373 V HN 0.743 nan 8.190 nan 0.000 0.428 374 F N 4.500 124.373 119.950 -0.129 0.000 2.538 374 F HA 0.683 5.212 4.527 0.003 0.000 0.325 374 F C 0.081 175.855 175.800 -0.043 0.000 1.066 374 F CA -0.860 57.103 58.000 -0.062 0.000 0.946 374 F CB 1.862 40.894 39.000 0.054 0.000 1.199 374 F HN 0.365 nan 8.300 nan 0.000 0.473 375 K N 3.239 123.706 120.400 0.112 0.000 2.172 375 K HA 0.726 5.047 4.320 0.003 0.000 0.276 375 K C -0.962 175.576 176.600 -0.103 0.000 1.013 375 K CA -0.318 55.872 56.287 -0.162 0.000 0.913 375 K CB 0.630 33.019 32.500 -0.186 0.000 1.055 375 K HN 0.643 nan 8.250 nan 0.000 0.461 376 I N -0.645 119.798 120.570 -0.212 0.000 3.279 376 I HA 0.632 4.804 4.170 0.003 0.000 0.315 376 I C -1.332 174.673 176.117 -0.187 0.000 1.187 376 I CA -1.107 60.092 61.300 -0.168 0.000 0.953 376 I CB 2.448 40.428 38.000 -0.033 0.000 1.279 376 I HN 0.502 nan 8.210 nan 0.000 0.465 377 N N 2.094 120.707 118.700 -0.145 0.000 2.621 377 N HA 0.389 5.131 4.740 0.003 0.000 0.271 377 N C -0.244 175.195 175.510 -0.118 0.000 1.181 377 N CA -0.729 52.243 53.050 -0.130 0.000 0.805 377 N CB 1.194 39.620 38.487 -0.102 0.000 1.351 377 N HN 0.837 nan 8.380 nan 0.000 0.539 378 I N 0.123 120.569 120.570 -0.206 0.000 3.684 378 I HA 0.142 4.314 4.170 0.003 0.000 0.304 378 I C 0.531 176.561 176.117 -0.145 0.000 1.278 378 I CA -0.023 61.095 61.300 -0.303 0.000 1.272 378 I CB 0.204 37.694 38.000 -0.850 0.000 1.029 378 I HN 0.064 nan 8.210 nan 0.000 0.458 379 V N 1.798 121.654 119.914 -0.098 0.000 2.307 379 V HA -0.027 4.095 4.120 0.003 0.000 0.245 379 V C -1.169 174.920 176.094 -0.007 0.000 1.045 379 V CA 1.241 63.514 62.300 -0.045 0.000 1.024 379 V CB -1.775 30.025 31.823 -0.037 0.000 0.651 379 V HN 0.410 nan 8.190 nan 0.000 0.449 380 P HA 0.108 nan 4.420 nan 0.000 0.271 380 P C 0.426 177.746 177.300 0.033 0.000 1.220 380 P CA 0.232 63.339 63.100 0.012 0.000 0.768 380 P CB 0.379 32.082 31.700 0.005 0.000 0.848 381 K N 1.832 122.253 120.400 0.035 0.000 2.280 381 K HA -0.082 4.240 4.320 0.003 0.000 0.202 381 K C 1.431 178.057 176.600 0.043 0.000 1.047 381 K CA 1.250 57.564 56.287 0.044 0.000 0.942 381 K CB -0.363 32.163 32.500 0.044 0.000 0.739 381 K HN 0.384 nan 8.250 nan 0.000 0.457 382 V N -1.342 118.594 119.914 0.036 0.000 3.217 382 V HA -0.057 4.064 4.120 0.003 0.000 0.264 382 V C 1.032 177.154 176.094 0.047 0.000 1.135 382 V CA 1.245 63.566 62.300 0.034 0.000 1.142 382 V CB -0.320 31.516 31.823 0.022 0.000 0.754 382 V HN 0.179 nan 8.190 nan 0.000 0.484 383 N N -1.126 117.611 118.700 0.061 0.000 2.545 383 N HA 0.222 4.964 4.740 0.003 0.000 0.190 383 N C -0.250 175.367 175.510 0.179 0.000 1.043 383 N CA 0.569 53.680 53.050 0.103 0.000 0.879 383 N CB 0.521 39.049 38.487 0.068 0.000 1.210 383 N HN 0.701 nan 8.380 nan 0.000 0.437 384 Y N 0.143 120.398 120.300 -0.075 0.000 2.519 384 Y HA 0.428 4.979 4.550 0.003 0.000 0.336 384 Y C -1.123 174.698 175.900 -0.131 0.000 1.089 384 Y CA -0.862 57.122 58.100 -0.193 0.000 1.025 384 Y CB 1.472 39.693 38.460 -0.399 0.000 1.318 384 Y HN -0.034 nan 8.280 nan 0.000 0.452 385 T N 2.216 116.553 114.554 -0.362 0.000 2.906 385 T HA 0.435 4.786 4.350 0.003 0.000 0.295 385 T C 0.769 175.258 174.700 -0.351 0.000 1.075 385 T CA -0.765 61.220 62.100 -0.191 0.000 1.005 385 T CB 1.419 70.262 68.868 -0.042 0.000 1.136 385 T HN 0.655 nan 8.240 nan 0.000 0.498 386 I N -0.117 120.278 120.570 -0.292 0.000 2.264 386 I HA -0.154 4.017 4.170 0.003 0.000 0.248 386 I C 1.764 177.587 176.117 -0.491 0.000 1.111 386 I CA 1.611 62.650 61.300 -0.435 0.000 1.382 386 I CB -0.362 37.245 38.000 -0.655 0.000 1.060 386 I HN 0.674 nan 8.210 nan 0.000 0.418 387 Y N 0.010 120.278 120.300 -0.053 0.000 2.314 387 Y HA -0.086 4.465 4.550 0.003 0.000 0.294 387 Y C 1.809 177.682 175.900 -0.044 0.000 1.119 387 Y CA 0.681 58.771 58.100 -0.018 0.000 1.179 387 Y CB -0.195 38.264 38.460 -0.002 0.000 1.025 387 Y HN 0.144 nan 8.280 nan 0.000 0.541 388 D N -1.498 118.895 120.400 -0.012 0.000 2.500 388 D HA 0.231 4.873 4.640 0.003 0.000 0.217 388 D C 1.533 177.688 176.300 -0.241 0.000 1.159 388 D CA 0.876 54.844 54.000 -0.052 0.000 0.828 388 D CB 0.593 41.397 40.800 0.006 0.000 1.039 388 D HN 0.309 nan 8.370 nan 0.000 0.512 389 G N 1.666 110.076 108.800 -0.649 0.000 2.583 389 G HA2 -0.390 3.572 3.960 0.003 0.000 0.292 389 G HA3 -0.390 3.572 3.960 0.003 0.000 0.292 389 G C 0.727 175.097 174.900 -0.882 0.000 1.203 389 G CA 0.305 44.603 45.100 -1.337 0.000 0.987 389 G HN 0.209 nan 8.290 nan 0.000 0.554 390 F N 1.900 121.755 119.950 -0.159 0.000 2.456 390 F HA 0.185 4.713 4.527 0.003 0.000 0.298 390 F C 1.912 177.749 175.800 0.062 0.000 1.104 390 F CA 0.977 59.025 58.000 0.080 0.000 1.435 390 F CB -0.046 39.110 39.000 0.260 0.000 1.078 390 F HN 0.143 nan 8.300 nan 0.000 0.546 391 N N 2.268 121.105 118.700 0.228 0.000 3.178 391 N HA 0.109 4.850 4.740 0.003 0.000 0.300 391 N C -0.408 175.155 175.510 0.089 0.000 1.242 391 N CA 0.117 53.272 53.050 0.175 0.000 1.192 391 N CB -0.184 38.424 38.487 0.201 0.000 1.463 391 N HN 0.193 nan 8.380 nan 0.000 0.539 392 L N 1.710 122.979 121.223 0.077 0.000 2.584 392 L HA -0.011 4.330 4.340 0.003 0.000 0.272 392 L C 1.454 178.347 176.870 0.039 0.000 1.195 392 L CA -0.092 54.776 54.840 0.046 0.000 0.920 392 L CB 0.025 42.113 42.059 0.048 0.000 1.173 392 L HN 0.263 nan 8.230 nan 0.000 0.489 393 R N 4.004 124.522 120.500 0.030 0.000 2.734 393 R HA 0.049 4.391 4.340 0.003 0.000 0.266 393 R C 0.117 176.425 176.300 0.013 0.000 1.044 393 R CA -0.493 55.618 56.100 0.019 0.000 1.128 393 R CB 0.101 30.408 30.300 0.013 0.000 1.010 393 R HN 0.723 nan 8.270 nan 0.000 0.461 394 N N -0.477 118.227 118.700 0.006 0.000 2.725 394 N HA -0.187 4.555 4.740 0.003 0.000 0.249 394 N C -0.783 174.732 175.510 0.009 0.000 1.103 394 N CA 1.816 54.868 53.050 0.004 0.000 0.707 394 N CB -1.373 37.114 38.487 0.000 0.000 1.043 394 N HN 0.962 nan 8.380 nan 0.000 0.553 395 T N -3.963 110.600 114.554 0.014 0.000 2.778 395 T HA 0.373 4.724 4.350 0.003 0.000 0.293 395 T C 1.121 175.832 174.700 0.018 0.000 1.144 395 T CA -0.397 61.714 62.100 0.018 0.000 1.010 395 T CB 1.104 69.987 68.868 0.026 0.000 1.325 395 T HN 0.021 nan 8.240 nan 0.000 0.515 396 N N 0.435 119.146 118.700 0.020 0.000 2.573 396 N HA -0.033 4.708 4.740 0.003 0.000 0.187 396 N C 1.268 176.797 175.510 0.030 0.000 1.107 396 N CA 0.595 53.656 53.050 0.019 0.000 0.918 396 N CB -0.457 38.039 38.487 0.016 0.000 0.966 396 N HN 0.693 nan 8.380 nan 0.000 0.448 397 L N -0.473 120.776 121.223 0.044 0.000 2.607 397 L HA 0.316 4.658 4.340 0.003 0.000 0.228 397 L C 2.382 179.294 176.870 0.070 0.000 1.123 397 L CA 0.123 55.005 54.840 0.070 0.000 0.890 397 L CB -0.105 42.011 42.059 0.096 0.000 1.103 397 L HN 0.080 nan 8.230 nan 0.000 0.468 398 A N 0.899 123.743 122.820 0.039 0.000 1.898 398 A HA 0.163 4.484 4.320 0.003 0.000 0.216 398 A C 1.447 179.021 177.584 -0.016 0.000 1.181 398 A CA 1.297 53.347 52.037 0.022 0.000 0.620 398 A CB -0.239 18.766 19.000 0.008 0.000 0.819 398 A HN 0.342 nan 8.150 nan 0.000 0.442 399 A N -1.882 120.918 122.820 -0.033 0.000 2.269 399 A HA 0.537 4.859 4.320 0.003 0.000 0.319 399 A C 0.523 178.032 177.584 -0.124 0.000 1.110 399 A CA -0.022 51.955 52.037 -0.099 0.000 0.847 399 A CB -0.079 18.877 19.000 -0.073 0.000 1.161 399 A HN 0.619 nan 8.150 nan 0.000 0.497 400 N N -0.847 117.686 118.700 -0.277 0.000 2.693 400 N HA -0.235 4.506 4.740 0.003 0.000 0.249 400 N C -0.746 174.726 175.510 -0.064 0.000 1.119 400 N CA 0.767 53.665 53.050 -0.252 0.000 0.717 400 N CB -1.532 36.947 38.487 -0.013 0.000 1.071 400 N HN 0.817 nan 8.380 nan 0.000 0.555 401 F N -2.872 117.170 119.950 0.153 0.000 3.093 401 F HA -0.285 4.243 4.527 0.003 0.000 0.287 401 F C 1.243 177.202 175.800 0.266 0.000 0.882 401 F CA 0.478 58.609 58.000 0.219 0.000 1.063 401 F CB -2.151 36.981 39.000 0.220 0.000 1.097 401 F HN 0.274 nan 8.300 nan 0.000 0.604 402 N N 0.678 119.531 118.700 0.255 0.000 2.272 402 N HA -0.112 4.630 4.740 0.003 0.000 0.185 402 N C 2.166 177.770 175.510 0.157 0.000 1.014 402 N CA 1.366 54.520 53.050 0.173 0.000 0.870 402 N CB -0.475 38.068 38.487 0.092 0.000 0.975 402 N HN 0.638 nan 8.380 nan 0.000 0.433 403 G N 0.244 109.177 108.800 0.221 0.000 2.443 403 G HA2 -0.204 3.758 3.960 0.003 0.000 0.219 403 G HA3 -0.204 3.758 3.960 0.003 0.000 0.219 403 G C 1.354 176.399 174.900 0.241 0.000 1.131 403 G CA 0.284 45.535 45.100 0.253 0.000 0.775 403 G HN 0.374 nan 8.290 nan 0.000 0.547 404 Q N -0.209 119.754 119.800 0.272 0.000 2.425 404 Q HA 0.065 4.407 4.340 0.003 0.000 0.204 404 Q C 0.520 176.403 176.000 -0.195 0.000 0.933 404 Q CA -0.385 55.502 55.803 0.140 0.000 0.939 404 Q CB 0.213 29.195 28.738 0.408 0.000 1.044 404 Q HN 0.276 nan 8.270 nan 0.000 0.513 405 N N 1.618 120.190 118.700 -0.214 0.000 2.399 405 N HA -0.040 4.702 4.740 0.003 0.000 0.259 405 N C 0.779 175.954 175.510 -0.559 0.000 1.160 405 N CA 0.362 53.004 53.050 -0.681 0.000 0.946 405 N CB 1.129 39.367 38.487 -0.416 0.000 1.156 405 N HN 0.149 nan 8.380 nan 0.000 0.489 406 T N 0.551 114.615 114.554 -0.817 0.000 3.051 406 T HA -0.043 4.309 4.350 0.003 0.000 0.269 406 T C 1.096 175.588 174.700 -0.346 0.000 1.127 406 T CA 1.052 62.699 62.100 -0.755 0.000 1.107 406 T CB 0.047 68.243 68.868 -1.120 0.000 0.898 406 T HN 0.527 nan 8.240 nan 0.000 0.517 407 E N 0.337 120.339 120.200 -0.329 0.000 2.190 407 E HA 0.204 4.555 4.350 0.003 0.000 0.191 407 E C 1.980 178.503 176.600 -0.129 0.000 0.978 407 E CA 0.527 56.811 56.400 -0.193 0.000 0.839 407 E CB 0.008 29.592 29.700 -0.194 0.000 0.787 407 E HN 0.537 nan 8.360 nan 0.000 0.473 408 I N 0.898 121.384 120.570 -0.141 0.000 2.339 408 I HA -0.107 4.065 4.170 0.003 0.000 0.245 408 I C 1.381 177.477 176.117 -0.035 0.000 1.096 408 I CA 0.542 61.799 61.300 -0.072 0.000 1.408 408 I CB 0.131 38.097 38.000 -0.057 0.000 1.092 408 I HN -0.034 nan 8.210 nan 0.000 0.423 409 N N 1.784 120.471 118.700 -0.022 0.000 2.714 409 N HA -0.010 4.732 4.740 0.003 0.000 0.298 409 N C 0.949 176.505 175.510 0.076 0.000 1.298 409 N CA -0.123 52.949 53.050 0.037 0.000 1.007 409 N CB -0.426 38.120 38.487 0.098 0.000 1.318 409 N HN 0.272 nan 8.380 nan 0.000 0.516 410 N N 0.671 119.385 118.700 0.023 0.000 2.364 410 N HA -0.218 4.524 4.740 0.003 0.000 0.183 410 N C 1.428 176.942 175.510 0.007 0.000 1.022 410 N CA 0.975 54.045 53.050 0.034 0.000 0.883 410 N CB -0.338 38.145 38.487 -0.007 0.000 0.965 410 N HN 0.580 nan 8.380 nan 0.000 0.438 411 M N -1.170 118.409 119.600 -0.035 0.000 2.549 411 M HA 0.106 4.588 4.480 0.003 0.000 0.260 411 M C 0.356 176.565 176.300 -0.151 0.000 1.076 411 M CA 1.340 56.601 55.300 -0.066 0.000 1.090 411 M CB -0.429 32.141 32.600 -0.049 0.000 1.418 411 M HN -0.106 nan 8.290 nan 0.000 0.486 412 N N -0.502 118.021 118.700 -0.296 0.000 2.236 412 N HA 0.274 5.016 4.740 0.003 0.000 0.196 412 N C -1.250 173.626 175.510 -1.057 0.000 1.114 412 N CA 0.015 52.678 53.050 -0.644 0.000 0.859 412 N CB 0.518 38.508 38.487 -0.828 0.000 0.982 412 N HN 0.201 nan 8.380 nan 0.000 0.493 413 F N -0.875 118.956 119.950 -0.198 0.000 2.569 413 F HA 0.416 4.944 4.527 0.003 0.000 0.312 413 F C -0.324 175.449 175.800 -0.045 0.000 1.109 413 F CA -0.926 56.944 58.000 -0.217 0.000 0.919 413 F CB 2.043 40.697 39.000 -0.577 0.000 1.211 413 F HN -0.349 nan 8.300 nan 0.000 0.446 414 T N 2.422 117.120 114.554 0.240 0.000 2.864 414 T HA 0.222 4.573 4.350 0.003 0.000 0.299 414 T C -0.532 174.311 174.700 0.238 0.000 1.011 414 T CA -0.841 61.365 62.100 0.176 0.000 0.975 414 T CB 0.956 69.857 68.868 0.055 0.000 0.962 414 T HN 0.487 nan 8.240 nan 0.000 0.448 415 K N 4.095 124.622 120.400 0.212 0.000 2.383 415 K HA 0.255 4.577 4.320 0.003 0.000 0.286 415 K C 0.584 177.068 176.600 -0.193 0.000 1.051 415 K CA -0.205 56.007 56.287 -0.125 0.000 0.974 415 K CB 0.301 32.685 32.500 -0.192 0.000 0.968 415 K HN 0.558 nan 8.250 nan 0.000 0.475 416 L N 3.251 124.282 121.223 -0.321 0.000 2.408 416 L HA 0.184 4.526 4.340 0.003 0.000 0.215 416 L C 0.650 177.344 176.870 -0.292 0.000 1.081 416 L CA 0.281 54.948 54.840 -0.288 0.000 0.840 416 L CB 0.082 41.848 42.059 -0.489 0.000 1.002 416 L HN 0.584 nan 8.230 nan 0.000 0.468 417 K N -0.038 120.086 120.400 -0.459 0.000 2.572 417 K HA 0.271 4.592 4.320 0.003 0.000 0.263 417 K C -1.466 174.697 176.600 -0.729 0.000 0.932 417 K CA -0.609 55.406 56.287 -0.453 0.000 0.838 417 K CB 1.918 34.219 32.500 -0.331 0.000 1.366 417 K HN -0.177 nan 8.250 nan 0.000 0.425 418 N N 3.114 121.505 118.700 -0.515 0.000 2.430 418 N HA 0.309 5.051 4.740 0.003 0.000 0.292 418 N C -0.147 175.132 175.510 -0.385 0.000 1.051 418 N CA -0.196 52.575 53.050 -0.465 0.000 0.917 418 N CB 0.724 39.075 38.487 -0.226 0.000 1.164 418 N HN 0.418 nan 8.380 nan 0.000 0.484 419 F N -0.383 119.537 119.950 -0.050 0.000 2.622 419 F HA 0.142 4.671 4.527 0.003 0.000 0.288 419 F C 1.390 177.204 175.800 0.023 0.000 1.120 419 F CA -0.030 57.928 58.000 -0.070 0.000 1.423 419 F CB -0.472 38.517 39.000 -0.018 0.000 1.127 419 F HN 0.173 nan 8.300 nan 0.000 0.588 420 T N 0.695 115.408 114.554 0.264 0.000 2.905 420 T HA 0.332 4.683 4.350 0.003 0.000 0.299 420 T C 1.331 176.107 174.700 0.127 0.000 1.024 420 T CA 1.316 63.553 62.100 0.228 0.000 1.151 420 T CB 0.155 69.084 68.868 0.102 0.000 0.987 420 T HN 0.641 nan 8.240 nan 0.000 0.535 421 G N 2.442 111.328 108.800 0.142 0.000 2.225 421 G HA2 -0.242 3.719 3.960 0.003 0.000 0.254 421 G HA3 -0.242 3.719 3.960 0.003 0.000 0.254 421 G C 0.761 175.685 174.900 0.041 0.000 0.988 421 G CA 0.190 45.325 45.100 0.058 0.000 0.625 421 G HN 0.672 nan 8.290 nan 0.000 0.527 422 L N 0.047 121.272 121.223 0.003 0.000 2.591 422 L HA 0.404 4.745 4.340 0.003 0.000 0.228 422 L C 1.238 177.970 176.870 -0.230 0.000 1.133 422 L CA -0.256 54.506 54.840 -0.131 0.000 0.880 422 L CB -0.240 41.711 42.059 -0.180 0.000 1.033 422 L HN 0.172 nan 8.230 nan 0.000 0.450 423 F N 0.000 119.903 119.950 -0.078 0.000 2.286 423 F HA 0.000 4.529 4.527 0.003 0.000 0.279 423 F CA 0.000 57.940 58.000 -0.101 0.000 1.383 423 F CB 0.000 38.881 39.000 -0.198 0.000 1.145 423 F HN 0.000 nan 8.300 nan 0.000 0.574