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 3c8a_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 0.000 177.396 177.300 0.159 0.000 1.155 2 P CA 0.000 63.223 63.100 0.205 0.000 0.800 2 P CB 0.000 31.765 31.700 0.109 0.000 0.726 3 F N 0.941 120.852 119.950 -0.065 0.000 2.206 3 F HA 0.068 4.596 4.527 0.003 0.000 0.298 3 F C 0.666 176.409 175.800 -0.095 0.000 1.090 3 F CA 1.060 58.840 58.000 -0.366 0.000 1.323 3 F CB 0.458 39.093 39.000 -0.610 0.000 1.028 3 F HN 0.084 nan 8.300 nan 0.000 0.492 4 V N 1.859 121.760 119.914 -0.021 0.000 2.294 4 V HA 0.148 4.270 4.120 0.003 0.000 0.272 4 V C 0.415 176.430 176.094 -0.131 0.000 1.027 4 V CA -0.502 61.730 62.300 -0.113 0.000 0.823 4 V CB 0.840 32.643 31.823 -0.035 0.000 1.030 4 V HN 0.117 nan 8.190 nan 0.000 0.457 5 N N 3.030 121.615 118.700 -0.191 0.000 2.396 5 N HA -0.005 4.737 4.740 0.003 0.000 0.180 5 N C 0.456 175.825 175.510 -0.235 0.000 1.028 5 N CA 1.052 53.995 53.050 -0.177 0.000 0.893 5 N CB 0.192 38.573 38.487 -0.177 0.000 0.967 5 N HN 0.589 nan 8.380 nan 0.000 0.440 6 K N 0.399 120.570 120.400 -0.383 0.000 2.292 6 K HA 0.282 4.604 4.320 0.003 0.000 0.257 6 K C -0.886 175.345 176.600 -0.615 0.000 0.940 6 K CA -0.651 55.305 56.287 -0.552 0.000 0.811 6 K CB 1.726 33.729 32.500 -0.829 0.000 1.120 6 K HN -0.158 nan 8.250 nan 0.000 0.428 7 Q N 2.516 122.091 119.800 -0.374 0.000 2.678 7 Q HA 0.210 4.552 4.340 0.003 0.000 0.222 7 Q C -0.914 174.987 176.000 -0.166 0.000 1.281 7 Q CA -0.048 55.626 55.803 -0.215 0.000 0.994 7 Q CB -0.395 28.282 28.738 -0.102 0.000 1.452 7 Q HN 0.299 nan 8.270 nan 0.000 0.570 8 F N 0.759 120.678 119.950 -0.052 0.000 2.595 8 F HA 0.015 4.543 4.527 0.002 0.000 0.359 8 F C 0.783 176.524 175.800 -0.098 0.000 1.147 8 F CA 0.238 58.200 58.000 -0.063 0.000 1.341 8 F CB 0.408 39.327 39.000 -0.135 0.000 1.104 8 F HN 0.311 nan 8.300 nan 0.000 0.603 9 N N 1.268 120.078 118.700 0.183 0.000 2.321 9 N HA 0.156 4.897 4.740 0.003 0.000 0.299 9 N C 0.149 175.724 175.510 0.109 0.000 1.048 9 N CA -0.757 52.357 53.050 0.107 0.000 0.836 9 N CB 1.184 39.736 38.487 0.108 0.000 1.269 9 N HN 0.576 nan 8.380 nan 0.000 0.486 10 Y N 2.161 122.441 120.300 -0.034 0.000 2.241 10 Y HA -0.166 4.385 4.550 0.002 0.000 0.286 10 Y C 1.180 177.220 175.900 0.233 0.000 1.166 10 Y CA 1.777 59.909 58.100 0.053 0.000 1.203 10 Y CB 0.205 38.688 38.460 0.038 0.000 0.977 10 Y HN 0.457 nan 8.280 nan 0.000 0.529 11 K N 0.384 120.849 120.400 0.108 0.000 2.487 11 K HA -0.018 4.304 4.320 0.003 0.000 0.192 11 K C -0.214 176.406 176.600 0.033 0.000 1.027 11 K CA 0.098 56.408 56.287 0.038 0.000 1.054 11 K CB -0.078 32.484 32.500 0.103 0.000 0.824 11 K HN 0.217 nan 8.250 nan 0.000 0.510 12 D N 3.166 123.620 120.400 0.089 0.000 2.488 12 D HA -0.004 4.637 4.640 0.003 0.000 0.238 12 D C -2.186 174.128 176.300 0.023 0.000 1.138 12 D CA -1.231 52.828 54.000 0.099 0.000 0.873 12 D CB 0.498 41.425 40.800 0.211 0.000 1.183 12 D HN 0.091 nan 8.370 nan 0.000 0.458 13 P HA -0.038 nan 4.420 nan 0.000 0.268 13 P C -0.015 177.252 177.300 -0.055 0.000 1.205 13 P CA -0.396 62.694 63.100 -0.016 0.000 0.771 13 P CB 0.529 32.232 31.700 0.005 0.000 0.858 14 V N 0.623 120.482 119.914 -0.093 0.000 2.843 14 V HA 0.118 4.239 4.120 0.003 0.000 0.305 14 V C 0.995 177.048 176.094 -0.069 0.000 1.065 14 V CA 0.205 62.421 62.300 -0.140 0.000 1.116 14 V CB -0.218 31.531 31.823 -0.125 0.000 0.968 14 V HN 0.718 nan 8.190 nan 0.000 0.487 15 N N 1.143 119.799 118.700 -0.074 0.000 2.143 15 N HA 0.323 5.065 4.740 0.003 0.000 0.222 15 N C 1.137 176.629 175.510 -0.031 0.000 1.264 15 N CA 0.347 53.375 53.050 -0.036 0.000 0.897 15 N CB 0.834 39.310 38.487 -0.019 0.000 1.092 15 N HN 1.636 nan 8.380 nan 0.000 0.516 16 G N -0.565 108.211 108.800 -0.040 0.000 2.168 16 G HA2 -0.301 3.661 3.960 0.003 0.000 0.263 16 G HA3 -0.301 3.661 3.960 0.003 0.000 0.263 16 G C 0.474 175.386 174.900 0.021 0.000 0.977 16 G CA 0.859 45.949 45.100 -0.016 0.000 0.659 16 G HN 0.285 nan 8.290 nan 0.000 0.533 17 V N 0.288 120.210 119.914 0.013 0.000 3.444 17 V HA 0.213 4.335 4.120 0.003 0.000 0.210 17 V C 1.845 177.939 176.094 -0.000 0.000 1.217 17 V CA 1.648 63.966 62.300 0.030 0.000 1.302 17 V CB 0.125 31.947 31.823 -0.002 0.000 1.341 17 V HN 0.389 nan 8.190 nan 0.000 0.522 18 D N -0.418 119.923 120.400 -0.097 0.000 2.433 18 D HA 0.212 4.854 4.640 0.003 0.000 0.211 18 D C 0.243 176.300 176.300 -0.406 0.000 1.114 18 D CA 0.258 54.085 54.000 -0.288 0.000 0.837 18 D CB 0.538 41.268 40.800 -0.118 0.000 0.984 18 D HN 0.433 nan 8.370 nan 0.000 0.505 19 I N 0.904 121.298 120.570 -0.293 0.000 2.503 19 I HA 0.653 4.825 4.170 0.003 0.000 0.282 19 I C -0.834 175.069 176.117 -0.357 0.000 1.059 19 I CA -0.708 60.279 61.300 -0.521 0.000 1.081 19 I CB 1.777 39.537 38.000 -0.401 0.000 1.210 19 I HN 0.047 nan 8.210 nan 0.000 0.450 20 A N 4.656 127.255 122.820 -0.368 0.000 2.610 20 A HA 0.730 5.052 4.320 0.003 0.000 0.291 20 A C -2.013 175.362 177.584 -0.349 0.000 1.086 20 A CA -0.495 51.392 52.037 -0.250 0.000 0.677 20 A CB 1.113 20.095 19.000 -0.031 0.000 1.278 20 A HN 0.440 nan 8.150 nan 0.000 0.414 21 Y N 0.637 120.852 120.300 -0.142 0.000 2.316 21 Y HA 0.565 5.117 4.550 0.002 0.000 0.331 21 Y C 0.717 176.550 175.900 -0.111 0.000 1.083 21 Y CA 0.475 58.500 58.100 -0.125 0.000 1.206 21 Y CB 1.046 39.438 38.460 -0.113 0.000 1.195 21 Y HN 0.680 nan 8.280 nan 0.000 0.497 22 I N -0.312 120.269 120.570 0.019 0.000 3.174 22 I HA 0.721 4.893 4.170 0.003 0.000 0.313 22 I C -1.505 174.602 176.117 -0.017 0.000 1.155 22 I CA -1.360 59.921 61.300 -0.031 0.000 0.977 22 I CB 2.843 40.706 38.000 -0.230 0.000 1.248 22 I HN 0.325 nan 8.210 nan 0.000 0.453 23 K N 3.477 123.865 120.400 -0.018 0.000 2.371 23 K HA 0.627 4.949 4.320 0.003 0.000 0.251 23 K C -1.058 175.481 176.600 -0.101 0.000 0.934 23 K CA -0.742 55.496 56.287 -0.082 0.000 0.798 23 K CB 3.052 35.495 32.500 -0.095 0.000 1.204 23 K HN 0.729 nan 8.250 nan 0.000 0.427 24 I N -0.732 119.783 120.570 -0.092 0.000 2.607 24 I HA 0.481 4.653 4.170 0.003 0.000 0.305 24 I C -2.188 173.838 176.117 -0.151 0.000 0.995 24 I CA -2.618 58.670 61.300 -0.020 0.000 1.148 24 I CB 1.704 39.788 38.000 0.140 0.000 1.323 24 I HN 0.382 nan 8.210 nan 0.000 0.461 25 P HA 0.063 nan 4.420 nan 0.000 0.230 25 P C -0.551 176.128 177.300 -1.035 0.000 1.791 25 P CA -0.099 62.693 63.100 -0.513 0.000 1.020 25 P CB -0.444 31.002 31.700 -0.422 0.000 1.977 26 N N 1.316 119.655 118.700 -0.602 0.000 2.313 26 N HA 0.053 4.794 4.740 0.003 0.000 0.207 26 N C 0.855 176.229 175.510 -0.227 0.000 1.141 26 N CA -0.038 52.763 53.050 -0.415 0.000 0.830 26 N CB -0.396 38.119 38.487 0.046 0.000 1.008 26 N HN 0.185 nan 8.380 nan 0.000 0.481 27 A N -1.847 120.807 122.820 -0.277 0.000 2.816 27 A HA -0.073 4.249 4.320 0.003 0.000 0.270 27 A C 0.727 178.254 177.584 -0.094 0.000 1.413 27 A CA 1.210 53.149 52.037 -0.164 0.000 0.866 27 A CB -1.850 17.075 19.000 -0.125 0.000 1.032 27 A HN 0.809 nan 8.150 nan 0.000 0.642 28 G N -2.182 106.569 108.800 -0.081 0.000 3.022 28 G HA2 0.608 4.569 3.960 0.003 0.000 0.284 28 G HA3 0.608 4.569 3.960 0.003 0.000 0.284 28 G C -0.986 173.892 174.900 -0.037 0.000 1.375 28 G CA -0.367 44.711 45.100 -0.038 0.000 0.902 28 G HN 0.346 nan 8.290 nan 0.000 0.538 29 Q N -0.020 119.774 119.800 -0.010 0.000 2.245 29 Q HA 0.645 4.986 4.340 0.003 0.000 0.256 29 Q C -0.010 176.013 176.000 0.038 0.000 0.942 29 Q CA -0.352 55.446 55.803 -0.008 0.000 0.896 29 Q CB 1.914 30.646 28.738 -0.008 0.000 1.272 29 Q HN 0.806 nan 8.270 nan 0.000 0.442 30 M N -0.662 118.957 119.600 0.033 0.000 2.603 30 M HA 0.443 4.924 4.480 0.003 0.000 0.275 30 M C -1.240 175.087 176.300 0.044 0.000 1.226 30 M CA -1.024 54.330 55.300 0.089 0.000 0.870 30 M CB 1.993 34.669 32.600 0.126 0.000 1.716 30 M HN 0.099 nan 8.290 nan 0.000 0.482 31 Q N 1.849 121.696 119.800 0.077 0.000 2.299 31 Q HA 0.531 4.872 4.340 0.003 0.000 0.246 31 Q C -2.459 173.548 176.000 0.011 0.000 0.935 31 Q CA -1.375 54.455 55.803 0.045 0.000 0.887 31 Q CB 0.901 29.677 28.738 0.064 0.000 1.223 31 Q HN 0.448 nan 8.270 nan 0.000 0.439 32 P HA 0.007 nan 4.420 nan 0.000 0.267 32 P C -0.575 176.799 177.300 0.124 0.000 1.200 32 P CA -0.061 63.076 63.100 0.061 0.000 0.772 32 P CB 0.455 32.221 31.700 0.110 0.000 0.855 33 V N -0.762 119.202 119.914 0.084 0.000 2.769 33 V HA 0.502 4.623 4.120 0.003 0.000 0.312 33 V C -0.030 176.088 176.094 0.040 0.000 1.061 33 V CA -1.336 61.026 62.300 0.104 0.000 0.931 33 V CB 1.805 33.565 31.823 -0.105 0.000 1.010 33 V HN 0.357 nan 8.190 nan 0.000 0.433 34 K N 2.455 122.807 120.400 -0.080 0.000 2.379 34 K HA 0.665 4.986 4.320 0.003 0.000 0.284 34 K C -0.110 176.343 176.600 -0.246 0.000 1.044 34 K CA 0.356 56.322 56.287 -0.536 0.000 0.974 34 K CB 0.686 32.805 32.500 -0.635 0.000 0.962 34 K HN 1.180 nan 8.250 nan 0.000 0.474 35 A N 4.256 126.852 122.820 -0.373 0.000 2.423 35 A HA 0.751 5.073 4.320 0.003 0.000 0.304 35 A C -1.525 175.820 177.584 -0.399 0.000 1.104 35 A CA -0.792 51.200 52.037 -0.075 0.000 0.757 35 A CB 0.764 19.856 19.000 0.153 0.000 1.313 35 A HN 0.629 nan 8.150 nan 0.000 0.423 36 F N 0.463 120.427 119.950 0.023 0.000 2.518 36 F HA 0.467 4.996 4.527 0.002 0.000 0.323 36 F C 0.335 175.812 175.800 -0.539 0.000 1.129 36 F CA -0.477 57.249 58.000 -0.457 0.000 0.920 36 F CB 2.355 40.947 39.000 -0.679 0.000 1.160 36 F HN 0.537 nan 8.300 nan 0.000 0.440 37 K N 4.917 124.765 120.400 -0.920 0.000 2.250 37 K HA 0.334 4.656 4.320 0.003 0.000 0.280 37 K C 0.848 177.221 176.600 -0.379 0.000 1.098 37 K CA -0.215 55.357 56.287 -1.192 0.000 0.916 37 K CB 0.392 31.852 32.500 -1.734 0.000 1.209 37 K HN 0.871 nan 8.250 nan 0.000 0.461 38 I N 0.355 120.799 120.570 -0.210 0.000 3.419 38 I HA 0.159 4.330 4.170 0.003 0.000 0.286 38 I C 0.501 176.506 176.117 -0.186 0.000 1.268 38 I CA 0.077 61.358 61.300 -0.032 0.000 1.414 38 I CB -0.034 37.923 38.000 -0.071 0.000 1.074 38 I HN 0.509 nan 8.210 nan 0.000 0.457 39 H N 1.263 120.089 119.070 -0.407 0.000 2.987 39 H HA 0.222 4.780 4.556 0.003 0.000 0.316 39 H C -1.240 173.876 175.328 -0.352 0.000 1.380 39 H CA -0.861 54.884 56.048 -0.506 0.000 1.160 39 H CB 1.474 30.705 29.762 -0.884 0.000 1.865 39 H HN 0.059 nan 8.280 nan 0.000 0.521 40 N N 2.575 121.004 118.700 -0.451 0.000 2.359 40 N HA -0.068 4.674 4.740 0.003 0.000 0.261 40 N C 0.182 175.735 175.510 0.071 0.000 1.267 40 N CA 1.057 54.011 53.050 -0.161 0.000 0.864 40 N CB 0.246 38.618 38.487 -0.192 0.000 1.063 40 N HN 0.602 nan 8.380 nan 0.000 0.474 41 K N 0.918 121.369 120.400 0.086 0.000 3.547 41 K HA -0.195 4.126 4.320 0.003 0.000 0.309 41 K C -0.603 176.120 176.600 0.205 0.000 1.324 41 K CA 0.952 57.343 56.287 0.174 0.000 0.988 41 K CB -2.110 30.482 32.500 0.154 0.000 1.261 41 K HN 0.627 nan 8.250 nan 0.000 0.444 42 I N 0.106 120.748 120.570 0.120 0.000 2.447 42 I HA 0.371 4.543 4.170 0.003 0.000 0.287 42 I C -0.365 175.761 176.117 0.016 0.000 1.023 42 I CA -0.748 60.614 61.300 0.103 0.000 1.083 42 I CB 1.119 39.123 38.000 0.007 0.000 1.245 42 I HN -0.089 nan 8.210 nan 0.000 0.434 43 W N 4.991 126.282 121.300 -0.015 0.000 2.799 43 W HA 0.718 5.380 4.660 0.002 0.000 0.349 43 W C -0.889 175.666 176.519 0.059 0.000 1.100 43 W CA -0.737 56.612 57.345 0.008 0.000 1.174 43 W CB 1.664 31.122 29.460 -0.003 0.000 1.427 43 W HN -0.035 nan 8.180 nan 0.000 0.547 44 V N 3.621 123.761 119.914 0.377 0.000 2.531 44 V HA 0.462 4.584 4.120 0.003 0.000 0.301 44 V C -0.508 175.845 176.094 0.432 0.000 1.034 44 V CA -0.970 61.554 62.300 0.373 0.000 0.865 44 V CB 1.571 33.585 31.823 0.319 0.000 0.995 44 V HN 0.360 nan 8.190 nan 0.000 0.424 45 I N 6.532 127.334 120.570 0.386 0.000 2.405 45 I HA 0.332 4.503 4.170 0.003 0.000 0.280 45 I C -2.266 173.983 176.117 0.221 0.000 1.027 45 I CA -1.822 59.667 61.300 0.314 0.000 1.161 45 I CB 2.318 40.468 38.000 0.251 0.000 1.300 45 I HN 0.430 nan 8.210 nan 0.000 0.463 46 P HA 0.132 nan 4.420 nan 0.000 0.232 46 P C -0.573 176.587 177.300 -0.234 0.000 1.738 46 P CA 0.374 63.365 63.100 -0.181 0.000 0.948 46 P CB -0.025 31.680 31.700 0.008 0.000 1.943 47 E N 0.823 120.933 120.200 -0.150 0.000 2.367 47 E HA 0.348 4.700 4.350 0.003 0.000 0.273 47 E C 0.019 176.604 176.600 -0.025 0.000 0.903 47 E CA -0.967 55.418 56.400 -0.026 0.000 0.764 47 E CB 1.829 31.673 29.700 0.239 0.000 1.252 47 E HN 0.055 nan 8.360 nan 0.000 0.446 48 R N 1.197 121.676 120.500 -0.034 0.000 2.537 48 R HA 0.080 4.422 4.340 0.003 0.000 0.280 48 R C -0.121 176.188 176.300 0.016 0.000 1.058 48 R CA -0.255 55.838 56.100 -0.010 0.000 1.057 48 R CB 0.061 30.343 30.300 -0.029 0.000 0.973 48 R HN 0.416 nan 8.270 nan 0.000 0.438 49 D N 1.718 122.152 120.400 0.057 0.000 2.416 49 D HA 0.001 4.643 4.640 0.003 0.000 0.240 49 D C 0.358 176.575 176.300 -0.138 0.000 1.250 49 D CA 0.093 54.125 54.000 0.052 0.000 0.967 49 D CB 0.364 41.251 40.800 0.144 0.000 1.059 49 D HN 0.510 nan 8.370 nan 0.000 0.512 50 T N 0.146 114.384 114.554 -0.527 0.000 3.182 50 T HA 0.172 4.523 4.350 0.003 0.000 0.277 50 T C 0.920 175.237 174.700 -0.639 0.000 1.013 50 T CA -0.352 61.410 62.100 -0.563 0.000 0.900 50 T CB -0.408 68.083 68.868 -0.629 0.000 1.098 50 T HN 0.167 nan 8.240 nan 0.000 0.543 51 F N 1.712 121.689 119.950 0.046 0.000 2.514 51 F HA 0.180 4.709 4.527 0.002 0.000 0.281 51 F C 2.772 178.606 175.800 0.055 0.000 1.060 51 F CA 0.605 58.634 58.000 0.048 0.000 1.397 51 F CB -0.833 38.203 39.000 0.060 0.000 1.129 51 F HN 0.235 nan 8.300 nan 0.000 0.620 52 T N -1.825 112.828 114.554 0.166 0.000 2.881 52 T HA -0.128 4.224 4.350 0.003 0.000 0.270 52 T C 0.789 175.537 174.700 0.081 0.000 1.068 52 T CA 1.123 63.241 62.100 0.030 0.000 1.131 52 T CB -0.333 68.375 68.868 -0.267 0.000 0.871 52 T HN 0.106 nan 8.240 nan 0.000 0.479 53 N N 1.295 120.027 118.700 0.053 0.000 2.576 53 N HA 0.314 5.056 4.740 0.003 0.000 0.269 53 N C -2.682 172.845 175.510 0.029 0.000 1.058 53 N CA -1.969 51.108 53.050 0.045 0.000 0.860 53 N CB 2.239 40.738 38.487 0.020 0.000 1.249 53 N HN -0.087 nan 8.380 nan 0.000 0.525 54 P HA -0.074 nan 4.420 nan 0.000 0.218 54 P C 0.258 177.559 177.300 0.002 0.000 1.146 54 P CA 1.237 64.350 63.100 0.021 0.000 0.813 54 P CB 0.400 32.118 31.700 0.030 0.000 0.778 55 E N -0.538 119.666 120.200 0.007 0.000 2.502 55 E HA -0.023 4.329 4.350 0.003 0.000 0.194 55 E C 0.162 176.759 176.600 -0.005 0.000 1.062 55 E CA 0.352 56.752 56.400 0.001 0.000 0.867 55 E CB -0.072 29.633 29.700 0.008 0.000 0.888 55 E HN 0.470 nan 8.360 nan 0.000 0.510 56 E N -0.004 120.189 120.200 -0.012 0.000 3.846 56 E HA 0.146 4.497 4.350 0.003 0.000 0.216 56 E C 0.419 176.990 176.600 -0.049 0.000 1.092 56 E CA -0.272 56.120 56.400 -0.015 0.000 1.370 56 E CB 1.203 30.904 29.700 0.003 0.000 1.227 56 E HN 0.146 nan 8.360 nan 0.000 0.442 57 G N 0.681 109.445 108.800 -0.060 0.000 3.126 57 G HA2 -0.059 3.902 3.960 0.003 0.000 0.224 57 G HA3 -0.059 3.902 3.960 0.003 0.000 0.224 57 G C 0.179 175.033 174.900 -0.077 0.000 1.142 57 G CA -0.143 44.896 45.100 -0.101 0.000 0.759 57 G HN 0.095 nan 8.290 nan 0.000 0.550 58 D N 0.619 120.991 120.400 -0.048 0.000 2.373 58 D HA 0.309 4.950 4.640 0.003 0.000 0.227 58 D C 1.338 177.624 176.300 -0.023 0.000 1.091 58 D CA -0.501 53.476 54.000 -0.040 0.000 0.840 58 D CB 1.252 42.027 40.800 -0.041 0.000 1.060 58 D HN -0.013 nan 8.370 nan 0.000 0.502 59 L N 2.640 123.852 121.223 -0.018 0.000 2.446 59 L HA 0.158 4.499 4.340 0.003 0.000 0.219 59 L C 0.787 177.661 176.870 0.006 0.000 1.116 59 L CA 0.031 54.881 54.840 0.018 0.000 0.844 59 L CB -0.307 41.764 42.059 0.020 0.000 0.970 59 L HN 0.305 nan 8.230 nan 0.000 0.457 60 N N 2.658 121.336 118.700 -0.037 0.000 2.458 60 N HA 0.070 4.812 4.740 0.003 0.000 0.258 60 N C -2.236 173.174 175.510 -0.167 0.000 1.219 60 N CA -1.093 51.913 53.050 -0.074 0.000 0.902 60 N CB 0.418 38.864 38.487 -0.068 0.000 1.076 60 N HN 0.002 nan 8.380 nan 0.000 0.455 61 P HA 0.220 nan 4.420 nan 0.000 0.276 61 P C -2.505 174.568 177.300 -0.380 0.000 1.230 61 P CA -0.971 61.814 63.100 -0.525 0.000 0.776 61 P CB 0.500 31.944 31.700 -0.427 0.000 0.888 62 P HA 0.163 nan 4.420 nan 0.000 0.272 62 P C -2.150 175.036 177.300 -0.190 0.000 1.254 62 P CA -1.085 61.867 63.100 -0.246 0.000 0.795 62 P CB -1.276 30.288 31.700 -0.227 0.000 1.022 63 P HA -0.071 nan 4.420 nan 0.000 0.265 63 P C 0.652 177.902 177.300 -0.083 0.000 1.187 63 P CA 0.326 63.373 63.100 -0.089 0.000 0.766 63 P CB 0.722 32.384 31.700 -0.065 0.000 0.820 64 E N 2.970 123.133 120.200 -0.063 0.000 2.114 64 E HA -0.254 4.098 4.350 0.003 0.000 0.199 64 E C 1.735 178.315 176.600 -0.033 0.000 1.008 64 E CA 1.699 58.073 56.400 -0.043 0.000 0.810 64 E CB -0.428 29.255 29.700 -0.028 0.000 0.739 64 E HN 0.548 nan 8.360 nan 0.000 0.456 65 A N 0.426 123.226 122.820 -0.033 0.000 2.216 65 A HA -0.107 4.215 4.320 0.003 0.000 0.214 65 A C 1.859 179.426 177.584 -0.029 0.000 1.160 65 A CA 1.077 53.098 52.037 -0.027 0.000 0.725 65 A CB -0.155 18.830 19.000 -0.025 0.000 0.784 65 A HN 0.156 nan 8.150 nan 0.000 0.472 66 K N -0.050 120.327 120.400 -0.040 0.000 2.564 66 K HA 0.167 4.488 4.320 0.003 0.000 0.205 66 K C -0.447 176.129 176.600 -0.041 0.000 1.053 66 K CA -0.168 56.094 56.287 -0.040 0.000 1.072 66 K CB 0.160 32.630 32.500 -0.049 0.000 0.822 66 K HN 0.533 nan 8.250 nan 0.000 0.497 67 Q N 1.310 121.094 119.800 -0.027 0.000 2.279 67 Q HA 0.178 4.520 4.340 0.003 0.000 0.256 67 Q C -0.418 175.607 176.000 0.041 0.000 0.937 67 Q CA -0.604 55.207 55.803 0.013 0.000 0.933 67 Q CB 2.287 31.051 28.738 0.043 0.000 1.189 67 Q HN -0.024 nan 8.270 nan 0.000 0.417 68 V N 5.883 125.838 119.914 0.069 0.000 2.555 68 V HA -0.114 4.007 4.120 0.003 0.000 0.299 68 V C -1.459 174.637 176.094 0.003 0.000 1.012 68 V CA -0.333 61.981 62.300 0.024 0.000 1.180 68 V CB 0.250 32.083 31.823 0.015 0.000 0.887 68 V HN 0.763 nan 8.190 nan 0.000 0.476 69 P HA -0.080 nan 4.420 nan 0.000 0.216 69 P C 0.368 177.620 177.300 -0.080 0.000 1.150 69 P CA 0.818 63.890 63.100 -0.047 0.000 0.837 69 P CB 0.149 31.797 31.700 -0.087 0.000 0.786 70 V N 0.765 120.542 119.914 -0.229 0.000 2.304 70 V HA 0.385 4.507 4.120 0.003 0.000 0.262 70 V C 0.225 176.090 176.094 -0.381 0.000 1.061 70 V CA 0.219 62.249 62.300 -0.449 0.000 0.872 70 V CB -0.279 31.067 31.823 -0.794 0.000 1.077 70 V HN 0.255 nan 8.190 nan 0.000 0.480 71 S N 4.271 119.868 115.700 -0.171 0.000 2.663 71 S HA 0.628 5.100 4.470 0.003 0.000 0.264 71 S C -1.598 173.016 174.600 0.023 0.000 1.112 71 S CA -0.840 57.257 58.200 -0.172 0.000 0.823 71 S CB 1.617 64.674 63.200 -0.239 0.000 1.111 71 S HN 0.543 nan 8.310 nan 0.000 0.476 72 Y N 0.436 120.505 120.300 -0.386 0.000 2.362 72 Y HA 0.670 5.222 4.550 0.003 0.000 0.326 72 Y C -2.289 173.315 175.900 -0.493 0.000 1.083 72 Y CA -0.793 57.124 58.100 -0.304 0.000 1.073 72 Y CB 1.133 39.456 38.460 -0.228 0.000 1.211 72 Y HN 0.802 nan 8.280 nan 0.000 0.433 73 Y N 3.885 123.746 120.300 -0.731 0.000 2.429 73 Y HA 0.553 5.105 4.550 0.003 0.000 0.342 73 Y C -0.558 174.935 175.900 -0.677 0.000 1.004 73 Y CA -0.929 56.850 58.100 -0.534 0.000 1.075 73 Y CB 1.961 40.256 38.460 -0.274 0.000 1.214 73 Y HN 0.555 nan 8.280 nan 0.000 0.455 74 D N 0.209 120.498 120.400 -0.186 0.000 2.362 74 D HA 0.061 4.703 4.640 0.003 0.000 0.228 74 D C 0.283 176.629 176.300 0.076 0.000 1.326 74 D CA -0.122 53.841 54.000 -0.061 0.000 0.927 74 D CB 0.558 41.367 40.800 0.016 0.000 1.501 74 D HN 0.441 nan 8.370 nan 0.000 0.519 75 S N 1.015 116.748 115.700 0.054 0.000 2.440 75 S HA -0.198 4.274 4.470 0.003 0.000 0.238 75 S C 1.713 176.356 174.600 0.071 0.000 1.010 75 S CA 1.682 59.916 58.200 0.057 0.000 0.972 75 S CB -0.539 62.673 63.200 0.020 0.000 0.774 75 S HN 0.539 nan 8.310 nan 0.000 0.501 76 T N -2.610 112.001 114.554 0.096 0.000 3.081 76 T HA 0.124 4.476 4.350 0.003 0.000 0.255 76 T C 0.482 175.263 174.700 0.134 0.000 1.113 76 T CA -0.419 61.737 62.100 0.094 0.000 1.082 76 T CB -0.736 68.185 68.868 0.089 0.000 0.939 76 T HN 0.422 nan 8.240 nan 0.000 0.506 77 Y N 2.669 123.027 120.300 0.097 0.000 2.620 77 Y HA 0.336 4.888 4.550 0.003 0.000 0.330 77 Y C 0.673 176.628 175.900 0.092 0.000 1.186 77 Y CA -1.696 56.491 58.100 0.144 0.000 1.467 77 Y CB 0.056 38.667 38.460 0.253 0.000 1.262 77 Y HN 0.191 nan 8.280 nan 0.000 0.550 78 L N 4.706 125.494 121.223 -0.725 0.000 3.608 78 L HA -0.282 4.059 4.340 0.003 0.000 0.422 78 L C 0.657 177.333 176.870 -0.325 0.000 1.260 78 L CA 1.574 55.994 54.840 -0.701 0.000 0.889 78 L CB -1.833 39.603 42.059 -1.038 0.000 1.821 78 L HN 0.789 nan 8.230 nan 0.000 0.884 79 S N -4.040 111.555 115.700 -0.175 0.000 2.526 79 S HA 0.328 4.799 4.470 0.003 0.000 0.220 79 S C 0.757 175.318 174.600 -0.065 0.000 1.017 79 S CA 0.332 58.478 58.200 -0.088 0.000 0.930 79 S CB 0.346 63.528 63.200 -0.031 0.000 0.856 79 S HN 0.787 nan 8.310 nan 0.000 0.497 80 T N -0.496 114.010 114.554 -0.079 0.000 2.945 80 T HA 0.481 4.833 4.350 0.003 0.000 0.286 80 T C 0.092 174.732 174.700 -0.100 0.000 1.025 80 T CA -0.566 61.505 62.100 -0.048 0.000 1.039 80 T CB 1.293 70.152 68.868 -0.014 0.000 1.068 80 T HN -0.170 nan 8.240 nan 0.000 0.497 81 D N 0.800 121.179 120.400 -0.034 0.000 2.144 81 D HA -0.123 4.519 4.640 0.003 0.000 0.199 81 D C 1.853 178.122 176.300 -0.051 0.000 0.984 81 D CA 1.262 55.245 54.000 -0.029 0.000 0.834 81 D CB -0.334 40.566 40.800 0.168 0.000 0.955 81 D HN 0.685 nan 8.370 nan 0.000 0.465 82 N N 1.002 119.699 118.700 -0.006 0.000 2.120 82 N HA -0.160 4.581 4.740 0.003 0.000 0.188 82 N C 1.496 176.992 175.510 -0.024 0.000 1.024 82 N CA 1.176 54.230 53.050 0.007 0.000 0.852 82 N CB 0.058 38.557 38.487 0.020 0.000 1.003 82 N HN 0.198 nan 8.380 nan 0.000 0.424 83 E N -0.079 120.089 120.200 -0.053 0.000 2.077 83 E HA -0.151 4.200 4.350 0.003 0.000 0.193 83 E C 1.808 178.355 176.600 -0.089 0.000 0.989 83 E CA 1.015 57.385 56.400 -0.051 0.000 0.800 83 E CB 0.004 29.652 29.700 -0.088 0.000 0.746 83 E HN 0.421 nan 8.360 nan 0.000 0.452 84 K N 0.580 120.827 120.400 -0.255 0.000 2.097 84 K HA -0.162 4.159 4.320 0.003 0.000 0.205 84 K C 1.861 178.351 176.600 -0.183 0.000 1.050 84 K CA 1.395 57.446 56.287 -0.394 0.000 0.938 84 K CB -0.064 31.792 32.500 -1.074 0.000 0.718 84 K HN 0.036 nan 8.250 nan 0.000 0.442 85 D N 0.993 121.332 120.400 -0.102 0.000 2.097 85 D HA -0.168 4.474 4.640 0.003 0.000 0.195 85 D C 1.725 178.048 176.300 0.038 0.000 0.989 85 D CA 1.094 55.123 54.000 0.048 0.000 0.827 85 D CB -0.061 40.792 40.800 0.088 0.000 0.966 85 D HN 0.103 nan 8.370 nan 0.000 0.456 86 N N -1.312 117.409 118.700 0.035 0.000 2.188 86 N HA -0.207 4.535 4.740 0.003 0.000 0.184 86 N C 1.792 177.339 175.510 0.062 0.000 1.018 86 N CA 0.635 53.707 53.050 0.037 0.000 0.858 86 N CB -0.136 38.369 38.487 0.031 0.000 0.989 86 N HN 0.298 nan 8.380 nan 0.000 0.426 87 Y N 1.379 121.665 120.300 -0.023 0.000 2.145 87 Y HA -0.196 4.355 4.550 0.003 0.000 0.286 87 Y C 2.351 178.269 175.900 0.030 0.000 1.145 87 Y CA 1.191 59.301 58.100 0.016 0.000 1.148 87 Y CB -0.485 37.974 38.460 -0.002 0.000 0.981 87 Y HN 0.026 nan 8.280 nan 0.000 0.507 88 L N 1.056 122.386 121.223 0.179 0.000 2.012 88 L HA -0.213 4.129 4.340 0.003 0.000 0.210 88 L C 2.136 179.006 176.870 0.000 0.000 1.073 88 L CA 2.013 56.891 54.840 0.062 0.000 0.748 88 L CB -0.741 41.262 42.059 -0.093 0.000 0.891 88 L HN 0.145 nan 8.230 nan 0.000 0.431 89 K N -0.877 119.521 120.400 -0.003 0.000 2.097 89 K HA -0.057 4.264 4.320 0.003 0.000 0.205 89 K C 1.985 178.571 176.600 -0.024 0.000 1.050 89 K CA 1.065 57.350 56.287 -0.003 0.000 0.938 89 K CB -0.601 31.899 32.500 -0.000 0.000 0.718 89 K HN 0.553 nan 8.250 nan 0.000 0.442 90 G N 0.780 109.541 108.800 -0.065 0.000 2.404 90 G HA2 -0.185 3.776 3.960 0.003 0.000 0.215 90 G HA3 -0.185 3.776 3.960 0.003 0.000 0.215 90 G C 1.562 176.412 174.900 -0.082 0.000 1.174 90 G CA 0.477 45.511 45.100 -0.109 0.000 0.780 90 G HN 0.075 nan 8.290 nan 0.000 0.537 91 V N 1.022 120.877 119.914 -0.098 0.000 2.343 91 V HA -0.176 3.946 4.120 0.003 0.000 0.247 91 V C 3.160 179.374 176.094 0.200 0.000 1.051 91 V CA 2.324 64.641 62.300 0.028 0.000 1.036 91 V CB -0.850 30.974 31.823 0.001 0.000 0.654 91 V HN 0.372 nan 8.190 nan 0.000 0.451 92 T N -0.573 114.067 114.554 0.144 0.000 2.708 92 T HA -0.262 4.090 4.350 0.003 0.000 0.266 92 T C 1.974 176.768 174.700 0.157 0.000 1.037 92 T CA 1.911 64.114 62.100 0.172 0.000 1.146 92 T CB -0.205 68.716 68.868 0.088 0.000 0.865 92 T HN 0.425 nan 8.240 nan 0.000 0.435 93 K N 0.578 121.021 120.400 0.072 0.000 2.057 93 K HA 0.001 4.323 4.320 0.003 0.000 0.207 93 K C 2.171 178.794 176.600 0.040 0.000 1.049 93 K CA 1.034 57.347 56.287 0.044 0.000 0.931 93 K CB -0.248 32.258 32.500 0.010 0.000 0.714 93 K HN 0.291 nan 8.250 nan 0.000 0.440 94 L N -0.318 120.905 121.223 0.000 0.000 2.093 94 L HA -0.128 4.213 4.340 0.003 0.000 0.208 94 L C 2.138 178.928 176.870 -0.134 0.000 1.085 94 L CA 0.964 55.747 54.840 -0.094 0.000 0.755 94 L CB -0.367 41.580 42.059 -0.186 0.000 0.904 94 L HN 0.150 nan 8.230 nan 0.000 0.435 95 F N 0.445 120.339 119.950 -0.093 0.000 2.186 95 F HA -0.182 4.347 4.527 0.003 0.000 0.299 95 F C 2.687 178.437 175.800 -0.082 0.000 1.090 95 F CA 1.161 59.080 58.000 -0.135 0.000 1.307 95 F CB -0.071 38.896 39.000 -0.056 0.000 1.019 95 F HN 0.044 nan 8.300 nan 0.000 0.489 96 E N -0.041 120.270 120.200 0.185 0.000 2.072 96 E HA -0.206 4.145 4.350 0.003 0.000 0.191 96 E C 2.214 178.866 176.600 0.087 0.000 0.985 96 E CA 0.823 57.317 56.400 0.157 0.000 0.801 96 E CB -0.485 29.271 29.700 0.093 0.000 0.750 96 E HN 0.374 nan 8.360 nan 0.000 0.452 97 R N 0.718 121.230 120.500 0.021 0.000 2.081 97 R HA -0.071 4.271 4.340 0.003 0.000 0.235 97 R C 2.441 178.862 176.300 0.203 0.000 1.131 97 R CA 1.100 57.210 56.100 0.016 0.000 0.960 97 R CB -0.244 30.011 30.300 -0.077 0.000 0.856 97 R HN 0.105 nan 8.270 nan 0.000 0.436 98 I N -0.438 120.219 120.570 0.147 0.000 2.202 98 I HA -0.273 3.898 4.170 0.003 0.000 0.242 98 I C 1.998 178.196 176.117 0.135 0.000 1.091 98 I CA 1.108 62.529 61.300 0.202 0.000 1.368 98 I CB -0.342 37.597 38.000 -0.103 0.000 1.058 98 I HN 0.241 nan 8.210 nan 0.000 0.410 99 Y N 1.685 121.935 120.300 -0.083 0.000 2.352 99 Y HA -0.235 4.317 4.550 0.003 0.000 0.292 99 Y C 2.798 178.707 175.900 0.015 0.000 1.136 99 Y CA 1.209 59.251 58.100 -0.096 0.000 1.227 99 Y CB -0.320 38.072 38.460 -0.114 0.000 0.991 99 Y HN 0.242 nan 8.280 nan 0.000 0.545 100 S N -1.157 114.591 115.700 0.081 0.000 2.507 100 S HA -0.040 4.432 4.470 0.003 0.000 0.235 100 S C 0.910 175.537 174.600 0.045 0.000 0.988 100 S CA 0.398 58.633 58.200 0.058 0.000 0.944 100 S CB -1.224 62.039 63.200 0.105 0.000 0.762 100 S HN 0.439 nan 8.310 nan 0.000 0.526 101 T N -1.388 113.178 114.554 0.020 0.000 2.929 101 T HA 0.433 4.784 4.350 0.003 0.000 0.284 101 T C 0.215 174.828 174.700 -0.146 0.000 1.014 101 T CA -0.736 61.367 62.100 0.005 0.000 1.051 101 T CB 1.423 70.263 68.868 -0.047 0.000 1.028 101 T HN -0.109 nan 8.240 nan 0.000 0.485 102 D N 0.410 120.754 120.400 -0.093 0.000 2.117 102 D HA -0.087 4.554 4.640 0.003 0.000 0.197 102 D C 1.899 177.967 176.300 -0.388 0.000 0.987 102 D CA 0.845 54.744 54.000 -0.167 0.000 0.829 102 D CB -0.076 40.727 40.800 0.005 0.000 0.961 102 D HN 0.431 nan 8.370 nan 0.000 0.460 103 L N 0.913 121.612 121.223 -0.872 0.000 2.046 103 L HA -0.023 4.319 4.340 0.003 0.000 0.208 103 L C 2.237 178.749 176.870 -0.597 0.000 1.077 103 L CA 2.025 56.258 54.840 -1.012 0.000 0.747 103 L CB -0.865 40.012 42.059 -1.971 0.000 0.896 103 L HN 0.029 nan 8.230 nan 0.000 0.432 104 G N -1.013 107.570 108.800 -0.363 0.000 2.408 104 G HA2 -0.295 3.667 3.960 0.003 0.000 0.217 104 G HA3 -0.295 3.667 3.960 0.003 0.000 0.217 104 G C 1.790 176.622 174.900 -0.114 0.000 1.150 104 G CA 0.713 45.803 45.100 -0.017 0.000 0.776 104 G HN 0.425 nan 8.290 nan 0.000 0.542 105 R N -0.308 120.081 120.500 -0.185 0.000 2.081 105 R HA 0.022 4.363 4.340 0.003 0.000 0.235 105 R C 2.538 178.804 176.300 -0.058 0.000 1.131 105 R CA 1.432 57.437 56.100 -0.159 0.000 0.960 105 R CB -0.287 29.801 30.300 -0.353 0.000 0.856 105 R HN 0.377 nan 8.270 nan 0.000 0.436 106 M N 0.320 119.844 119.600 -0.125 0.000 2.086 106 M HA -0.165 4.317 4.480 0.003 0.000 0.261 106 M C 2.257 178.451 176.300 -0.176 0.000 1.067 106 M CA 1.287 56.557 55.300 -0.049 0.000 1.116 106 M CB -0.354 32.269 32.600 0.037 0.000 1.348 106 M HN 0.219 nan 8.290 nan 0.000 0.407 107 L N 0.701 121.590 121.223 -0.556 0.000 2.017 107 L HA -0.152 4.190 4.340 0.003 0.000 0.208 107 L C 2.075 178.752 176.870 -0.322 0.000 1.073 107 L CA 1.875 56.188 54.840 -0.879 0.000 0.745 107 L CB -0.636 40.948 42.059 -0.791 0.000 0.894 107 L HN 0.253 nan 8.230 nan 0.000 0.432 108 L N -1.126 119.988 121.223 -0.183 0.000 2.131 108 L HA -0.189 4.153 4.340 0.003 0.000 0.210 108 L C 2.321 179.231 176.870 0.066 0.000 1.092 108 L CA 1.573 56.360 54.840 -0.088 0.000 0.759 108 L CB -0.937 40.961 42.059 -0.268 0.000 0.903 108 L HN 0.305 nan 8.230 nan 0.000 0.435 109 T N -1.198 113.418 114.554 0.103 0.000 2.777 109 T HA -0.152 4.199 4.350 0.003 0.000 0.266 109 T C 2.161 176.952 174.700 0.151 0.000 1.040 109 T CA 1.616 63.812 62.100 0.160 0.000 1.141 109 T CB -0.074 68.885 68.868 0.153 0.000 0.868 109 T HN 0.251 nan 8.240 nan 0.000 0.444 110 S N 1.018 116.798 115.700 0.132 0.000 2.368 110 S HA 0.006 4.477 4.470 0.003 0.000 0.225 110 S C 2.031 176.816 174.600 0.308 0.000 1.030 110 S CA 0.846 59.177 58.200 0.219 0.000 0.999 110 S CB -0.400 62.929 63.200 0.214 0.000 0.844 110 S HN 0.406 nan 8.310 nan 0.000 0.459 111 I N 0.951 121.637 120.570 0.194 0.000 2.179 111 I HA -0.140 4.032 4.170 0.003 0.000 0.242 111 I C 2.129 178.345 176.117 0.166 0.000 1.088 111 I CA 0.924 62.338 61.300 0.190 0.000 1.357 111 I CB -0.385 37.682 38.000 0.111 0.000 1.051 111 I HN 0.149 nan 8.210 nan 0.000 0.409 112 V N 0.846 120.858 119.914 0.164 0.000 2.407 112 V HA -0.240 3.881 4.120 0.003 0.000 0.248 112 V C 2.369 178.531 176.094 0.114 0.000 1.055 112 V CA 1.770 64.164 62.300 0.157 0.000 1.049 112 V CB -0.751 31.192 31.823 0.199 0.000 0.662 112 V HN 0.391 nan 8.190 nan 0.000 0.455 113 R N 0.394 120.968 120.500 0.123 0.000 2.236 113 R HA 0.051 4.393 4.340 0.003 0.000 0.208 113 R C 1.752 178.044 176.300 -0.013 0.000 1.036 113 R CA 0.732 56.873 56.100 0.069 0.000 1.001 113 R CB -0.322 30.046 30.300 0.113 0.000 0.896 113 R HN 0.516 nan 8.270 nan 0.000 0.464 114 G N 1.661 110.448 108.800 -0.022 0.000 3.471 114 G HA2 0.116 4.077 3.960 0.003 0.000 0.254 114 G HA3 0.116 4.077 3.960 0.003 0.000 0.254 114 G C 0.207 174.985 174.900 -0.203 0.000 1.199 114 G CA -0.398 44.470 45.100 -0.387 0.000 1.683 114 G HN 0.126 nan 8.290 nan 0.000 0.625 115 I N 1.055 121.582 120.570 -0.071 0.000 2.741 115 I HA 0.021 4.193 4.170 0.003 0.000 0.288 115 I C -1.794 174.467 176.117 0.240 0.000 1.192 115 I CA -1.341 60.014 61.300 0.092 0.000 1.426 115 I CB 0.947 38.983 38.000 0.059 0.000 1.367 115 I HN 0.064 nan 8.210 nan 0.000 0.563 116 P HA -0.094 nan 4.420 nan 0.000 0.264 116 P C -0.341 177.208 177.300 0.415 0.000 1.193 116 P CA -0.017 63.254 63.100 0.285 0.000 0.763 116 P CB 0.247 32.093 31.700 0.243 0.000 0.810 117 F N 3.786 123.772 119.950 0.060 0.000 2.602 117 F HA 0.083 4.612 4.527 0.003 0.000 0.367 117 F C -0.054 175.690 175.800 -0.093 0.000 1.126 117 F CA -0.165 57.600 58.000 -0.392 0.000 1.321 117 F CB 0.194 38.742 39.000 -0.753 0.000 1.094 117 F HN 0.351 nan 8.300 nan 0.000 0.594 118 W N 5.910 126.413 121.300 -1.328 0.000 1.836 118 W HA 0.370 5.031 4.660 0.003 0.000 0.449 118 W C 0.804 176.683 176.519 -1.066 0.000 0.787 118 W CA -0.733 56.131 57.345 -0.802 0.000 1.729 118 W CB 0.406 29.617 29.460 -0.414 0.000 1.802 118 W HN 0.669 nan 8.180 nan 0.000 0.257 119 G N 0.205 108.722 108.800 -0.472 0.000 4.044 119 G HA2 0.270 4.232 3.960 0.003 0.000 0.297 119 G HA3 0.270 4.232 3.960 0.003 0.000 0.297 119 G C 1.053 176.006 174.900 0.089 0.000 1.101 119 G CA -0.090 44.939 45.100 -0.118 0.000 0.884 119 G HN 0.473 nan 8.290 nan 0.000 0.538 120 G N 0.599 109.400 108.800 0.001 0.000 3.141 120 G HA2 0.278 4.239 3.960 0.003 0.000 0.218 120 G HA3 0.278 4.239 3.960 0.003 0.000 0.218 120 G C 0.874 175.807 174.900 0.055 0.000 1.170 120 G CA 0.485 45.621 45.100 0.059 0.000 0.769 120 G HN 0.560 nan 8.290 nan 0.000 0.546 121 S N -1.228 114.499 115.700 0.046 0.000 2.562 121 S HA 0.400 4.872 4.470 0.003 0.000 0.275 121 S C 0.928 175.571 174.600 0.072 0.000 1.281 121 S CA 0.143 58.374 58.200 0.051 0.000 1.045 121 S CB 1.936 65.166 63.200 0.051 0.000 0.962 121 S HN -0.019 nan 8.310 nan 0.000 0.503 122 T N 1.241 115.832 114.554 0.062 0.000 3.057 122 T HA 0.224 4.575 4.350 0.003 0.000 0.254 122 T C 0.402 175.135 174.700 0.055 0.000 1.094 122 T CA 0.124 62.261 62.100 0.063 0.000 1.088 122 T CB -0.372 68.527 68.868 0.053 0.000 0.934 122 T HN 0.611 nan 8.240 nan 0.000 0.497 123 I N 3.653 124.254 120.570 0.052 0.000 2.307 123 I HA 0.268 4.440 4.170 0.003 0.000 0.289 123 I C 0.880 177.031 176.117 0.057 0.000 1.021 123 I CA -0.829 60.500 61.300 0.049 0.000 1.224 123 I CB 0.872 38.898 38.000 0.042 0.000 1.376 123 I HN 0.317 nan 8.210 nan 0.000 0.470 124 D N 2.481 122.915 120.400 0.057 0.000 2.354 124 D HA -0.205 4.437 4.640 0.003 0.000 0.216 124 D C 1.474 177.813 176.300 0.065 0.000 0.970 124 D CA 1.002 55.041 54.000 0.065 0.000 0.905 124 D CB 0.030 40.865 40.800 0.058 0.000 0.903 124 D HN 0.494 nan 8.370 nan 0.000 0.508 125 T N -1.050 113.537 114.554 0.056 0.000 3.100 125 T HA -0.010 4.342 4.350 0.003 0.000 0.253 125 T C 0.170 174.908 174.700 0.063 0.000 1.118 125 T CA -0.071 62.062 62.100 0.055 0.000 1.058 125 T CB -0.215 68.679 68.868 0.044 0.000 0.953 125 T HN 0.561 nan 8.240 nan 0.000 0.515 126 E N 0.452 120.693 120.200 0.069 0.000 2.288 126 E HA 0.553 4.905 4.350 0.003 0.000 0.268 126 E C -1.501 175.155 176.600 0.094 0.000 0.885 126 E CA -1.138 55.310 56.400 0.080 0.000 0.767 126 E CB 1.443 31.186 29.700 0.071 0.000 1.220 126 E HN 0.036 nan 8.360 nan 0.000 0.427 127 L N 2.425 123.724 121.223 0.127 0.000 2.272 127 L HA 0.485 4.827 4.340 0.003 0.000 0.289 127 L C -0.821 176.223 176.870 0.290 0.000 1.032 127 L CA -0.080 54.859 54.840 0.165 0.000 0.810 127 L CB 0.965 43.119 42.059 0.158 0.000 1.205 127 L HN 0.687 nan 8.230 nan 0.000 0.422 128 K N 3.337 123.849 120.400 0.185 0.000 2.464 128 K HA 0.532 4.854 4.320 0.003 0.000 0.253 128 K C -1.419 174.989 176.600 -0.320 0.000 0.933 128 K CA -0.768 55.525 56.287 0.011 0.000 0.801 128 K CB 2.352 34.825 32.500 -0.044 0.000 1.271 128 K HN 0.387 nan 8.250 nan 0.000 0.430 129 V N 4.762 124.079 119.914 -0.996 0.000 3.051 129 V HA 0.274 4.396 4.120 0.003 0.000 0.306 129 V C -0.176 175.625 176.094 -0.489 0.000 1.083 129 V CA -0.143 61.427 62.300 -1.218 0.000 1.104 129 V CB 0.681 31.587 31.823 -1.528 0.000 1.027 129 V HN 0.646 nan 8.190 nan 0.000 0.483 130 I N 5.123 125.514 120.570 -0.298 0.000 2.312 130 I HA 0.255 4.426 4.170 0.003 0.000 0.290 130 I C 0.990 177.055 176.117 -0.085 0.000 1.008 130 I CA -0.361 60.888 61.300 -0.084 0.000 1.226 130 I CB 1.363 39.407 38.000 0.074 0.000 1.371 130 I HN 0.890 nan 8.210 nan 0.000 0.468 131 D N 2.297 122.641 120.400 -0.093 0.000 2.228 131 D HA -0.257 4.385 4.640 0.003 0.000 0.203 131 D C 1.635 177.903 176.300 -0.053 0.000 0.988 131 D CA 1.744 55.688 54.000 -0.093 0.000 0.864 131 D CB -0.281 40.455 40.800 -0.106 0.000 0.928 131 D HN 0.617 nan 8.370 nan 0.000 0.469 132 T N -3.580 110.968 114.554 -0.009 0.000 3.160 132 T HA -0.002 4.350 4.350 0.003 0.000 0.257 132 T C 0.978 175.794 174.700 0.194 0.000 1.147 132 T CA 0.045 62.167 62.100 0.037 0.000 1.064 132 T CB -0.273 68.639 68.868 0.074 0.000 0.949 132 T HN 0.037 nan 8.240 nan 0.000 0.526 133 N N 0.568 119.350 118.700 0.136 0.000 2.279 133 N HA 0.272 5.014 4.740 0.003 0.000 0.226 133 N C -0.575 175.000 175.510 0.108 0.000 1.126 133 N CA -0.168 52.982 53.050 0.166 0.000 0.846 133 N CB 0.071 38.646 38.487 0.147 0.000 1.050 133 N HN 0.442 nan 8.380 nan 0.000 0.502 134 C N 0.248 119.591 119.300 0.072 0.000 3.044 134 C HA 0.713 5.174 4.460 0.003 0.000 0.315 134 C C 0.075 175.065 174.990 -0.001 0.000 1.320 134 C CA -1.115 57.913 59.018 0.017 0.000 1.582 134 C CB 1.548 29.272 27.740 -0.027 0.000 2.039 134 C HN 0.305 nan 8.230 nan 0.000 0.466 135 I N -0.250 120.275 120.570 -0.075 0.000 2.934 135 I HA 0.592 4.764 4.170 0.003 0.000 0.306 135 I C -1.110 174.935 176.117 -0.120 0.000 1.110 135 I CA -0.491 60.734 61.300 -0.125 0.000 1.019 135 I CB 1.667 39.494 38.000 -0.288 0.000 1.227 135 I HN 0.447 nan 8.210 nan 0.000 0.434 136 N N 3.305 121.952 118.700 -0.089 0.000 2.437 136 N HA 0.404 5.145 4.740 0.003 0.000 0.259 136 N C -0.902 174.666 175.510 0.097 0.000 0.983 136 N CA -0.319 52.744 53.050 0.021 0.000 0.937 136 N CB 2.349 40.820 38.487 -0.027 0.000 1.122 136 N HN 0.400 nan 8.380 nan 0.000 0.499 137 V N 3.712 123.657 119.914 0.052 0.000 2.407 137 V HA 0.367 4.489 4.120 0.003 0.000 0.278 137 V C 0.869 176.938 176.094 -0.042 0.000 1.037 137 V CA -0.764 61.527 62.300 -0.014 0.000 0.900 137 V CB 1.247 33.056 31.823 -0.024 0.000 0.983 137 V HN 0.479 nan 8.190 nan 0.000 0.459 138 I N 5.095 125.570 120.570 -0.158 0.000 2.436 138 I HA 0.153 4.324 4.170 0.003 0.000 0.289 138 I C 0.753 176.769 176.117 -0.168 0.000 1.083 138 I CA 0.144 61.231 61.300 -0.354 0.000 1.372 138 I CB 0.464 38.247 38.000 -0.363 0.000 1.408 138 I HN 0.701 nan 8.210 nan 0.000 0.516 139 Q N 7.642 127.348 119.800 -0.155 0.000 2.318 139 Q HA 0.180 4.522 4.340 0.003 0.000 0.222 139 Q C -1.533 174.421 176.000 -0.078 0.000 1.003 139 Q CA -1.501 54.254 55.803 -0.079 0.000 0.936 139 Q CB 0.351 29.057 28.738 -0.054 0.000 1.204 139 Q HN 0.368 nan 8.270 nan 0.000 0.524 140 P HA -0.192 nan 4.420 nan 0.000 0.218 140 P C 0.285 177.557 177.300 -0.048 0.000 1.148 140 P CA 1.422 64.498 63.100 -0.041 0.000 0.822 140 P CB 0.074 31.758 31.700 -0.028 0.000 0.784 141 D N -1.935 118.436 120.400 -0.050 0.000 2.349 141 D HA 0.056 4.697 4.640 0.003 0.000 0.224 141 D C 1.421 177.682 176.300 -0.066 0.000 1.029 141 D CA 0.664 54.636 54.000 -0.047 0.000 0.879 141 D CB -0.928 39.852 40.800 -0.034 0.000 0.906 141 D HN 0.231 nan 8.370 nan 0.000 0.528 142 G N 0.217 108.957 108.800 -0.100 0.000 2.176 142 G HA2 -0.297 3.665 3.960 0.003 0.000 0.253 142 G HA3 -0.297 3.665 3.960 0.003 0.000 0.253 142 G C 0.428 175.208 174.900 -0.200 0.000 0.979 142 G CA 0.516 45.528 45.100 -0.147 0.000 0.641 142 G HN 0.836 nan 8.290 nan 0.000 0.530 143 S N -0.566 115.049 115.700 -0.143 0.000 2.632 143 S HA 0.723 5.195 4.470 0.003 0.000 0.267 143 S C -0.157 174.339 174.600 -0.173 0.000 1.276 143 S CA -0.660 57.482 58.200 -0.097 0.000 0.998 143 S CB 1.412 64.600 63.200 -0.020 0.000 0.953 143 S HN 0.387 nan 8.310 nan 0.000 0.547 144 Y N 0.891 121.176 120.300 -0.025 0.000 2.361 144 Y HA 0.538 5.090 4.550 0.003 0.000 0.332 144 Y C 0.787 176.670 175.900 -0.029 0.000 1.101 144 Y CA -0.649 57.431 58.100 -0.032 0.000 1.137 144 Y CB 1.474 39.909 38.460 -0.042 0.000 1.207 144 Y HN 0.797 nan 8.280 nan 0.000 0.463 145 R N 0.654 121.232 120.500 0.129 0.000 2.686 145 R HA 0.669 5.011 4.340 0.003 0.000 0.283 145 R C -1.185 175.147 176.300 0.055 0.000 0.978 145 R CA -0.903 55.239 56.100 0.070 0.000 0.897 145 R CB 1.808 32.134 30.300 0.043 0.000 1.192 145 R HN 0.555 nan 8.270 nan 0.000 0.457 146 S N 1.322 117.040 115.700 0.029 0.000 2.499 146 S HA 0.095 4.567 4.470 0.003 0.000 0.275 146 S C -0.625 173.984 174.600 0.016 0.000 1.257 146 S CA -0.484 57.717 58.200 0.002 0.000 1.050 146 S CB 0.567 63.753 63.200 -0.023 0.000 0.937 146 S HN 0.655 nan 8.310 nan 0.000 0.490 147 E N 3.789 123.992 120.200 0.005 0.000 2.199 147 E HA 0.258 4.610 4.350 0.003 0.000 0.265 147 E C -0.858 175.770 176.600 0.046 0.000 0.882 147 E CA -0.572 55.857 56.400 0.048 0.000 0.759 147 E CB 1.038 30.785 29.700 0.078 0.000 1.148 147 E HN 0.684 nan 8.360 nan 0.000 0.412 148 E N 3.676 123.935 120.200 0.098 0.000 2.354 148 E HA 0.340 4.691 4.350 0.003 0.000 0.269 148 E C -0.309 176.378 176.600 0.145 0.000 1.036 148 E CA -0.130 56.341 56.400 0.118 0.000 0.876 148 E CB 0.955 30.765 29.700 0.184 0.000 1.009 148 E HN 0.390 nan 8.360 nan 0.000 0.416 149 L N -0.197 121.104 121.223 0.130 0.000 2.479 149 L HA 0.540 4.882 4.340 0.003 0.000 0.255 149 L C -0.454 176.494 176.870 0.130 0.000 1.026 149 L CA -1.032 53.904 54.840 0.159 0.000 0.842 149 L CB 1.723 43.871 42.059 0.148 0.000 1.444 149 L HN 0.198 nan 8.230 nan 0.000 0.409 150 N N 0.474 119.255 118.700 0.135 0.000 2.454 150 N HA 0.345 5.087 4.740 0.003 0.000 0.177 150 N C -0.541 175.016 175.510 0.078 0.000 1.049 150 N CA 0.482 53.599 53.050 0.112 0.000 0.887 150 N CB 0.677 39.235 38.487 0.118 0.000 1.095 150 N HN 0.548 nan 8.380 nan 0.000 0.446 151 L N 0.240 121.510 121.223 0.079 0.000 2.445 151 L HA 0.607 4.949 4.340 0.003 0.000 0.262 151 L C -1.678 175.207 176.870 0.025 0.000 0.974 151 L CA -0.766 54.102 54.840 0.045 0.000 0.822 151 L CB 2.287 44.420 42.059 0.123 0.000 1.339 151 L HN -0.271 nan 8.230 nan 0.000 0.409 152 V N 5.334 125.197 119.914 -0.086 0.000 2.638 152 V HA 0.557 4.679 4.120 0.003 0.000 0.306 152 V C -0.709 175.456 176.094 0.119 0.000 1.052 152 V CA -0.553 61.725 62.300 -0.037 0.000 0.885 152 V CB 1.991 33.582 31.823 -0.387 0.000 0.999 152 V HN 0.502 nan 8.190 nan 0.000 0.424 153 I N 5.758 126.476 120.570 0.248 0.000 2.339 153 I HA 0.550 4.722 4.170 0.003 0.000 0.290 153 I C -0.187 176.171 176.117 0.402 0.000 0.994 153 I CA -0.201 61.296 61.300 0.327 0.000 1.191 153 I CB 1.375 39.601 38.000 0.378 0.000 1.343 153 I HN 0.550 nan 8.210 nan 0.000 0.458 154 I N 3.439 124.253 120.570 0.406 0.000 2.934 154 I HA 0.688 4.859 4.170 0.003 0.000 0.306 154 I C 0.549 176.880 176.117 0.356 0.000 1.110 154 I CA -0.576 60.946 61.300 0.370 0.000 1.019 154 I CB 2.358 40.575 38.000 0.362 0.000 1.227 154 I HN 0.622 nan 8.210 nan 0.000 0.434 155 G N 4.396 113.292 108.800 0.160 0.000 2.636 155 G HA2 0.328 4.290 3.960 0.003 0.000 0.246 155 G HA3 0.328 4.290 3.960 0.003 0.000 0.246 155 G C -2.635 172.399 174.900 0.223 0.000 1.216 155 G CA -0.771 44.410 45.100 0.135 0.000 0.854 155 G HN 0.448 nan 8.290 nan 0.000 0.572 156 P HA 0.111 nan 4.420 nan 0.000 0.272 156 P C 0.369 177.778 177.300 0.182 0.000 1.240 156 P CA -0.258 63.007 63.100 0.275 0.000 0.791 156 P CB 1.472 33.382 31.700 0.350 0.000 0.978 157 S N -0.037 115.749 115.700 0.143 0.000 2.298 157 S HA 0.349 4.821 4.470 0.003 0.000 0.245 157 S C 1.873 176.529 174.600 0.094 0.000 1.230 157 S CA 0.332 58.585 58.200 0.087 0.000 1.009 157 S CB -0.582 62.660 63.200 0.070 0.000 1.019 157 S HN 0.474 nan 8.310 nan 0.000 0.459 158 A N 0.825 123.705 122.820 0.101 0.000 1.873 158 A HA -0.072 4.250 4.320 0.003 0.000 0.218 158 A C 1.004 178.672 177.584 0.140 0.000 1.193 158 A CA 1.902 54.048 52.037 0.182 0.000 0.629 158 A CB -0.969 18.176 19.000 0.241 0.000 0.826 158 A HN 0.742 nan 8.150 nan 0.000 0.447 159 D N -0.263 120.129 120.400 -0.014 0.000 2.352 159 D HA 0.285 4.927 4.640 0.003 0.000 0.245 159 D C 0.975 177.152 176.300 -0.204 0.000 1.224 159 D CA -0.194 53.550 54.000 -0.426 0.000 0.879 159 D CB 0.077 40.666 40.800 -0.353 0.000 1.057 159 D HN 0.345 nan 8.370 nan 0.000 0.491 160 I N 3.803 124.230 120.570 -0.237 0.000 2.335 160 I HA -0.254 3.918 4.170 0.003 0.000 0.251 160 I C 1.955 177.999 176.117 -0.120 0.000 1.129 160 I CA 0.919 62.134 61.300 -0.142 0.000 1.402 160 I CB -0.150 37.638 38.000 -0.354 0.000 1.069 160 I HN 0.588 nan 8.210 nan 0.000 0.424 161 I N -2.279 118.155 120.570 -0.226 0.000 3.861 161 I HA 0.094 4.266 4.170 0.003 0.000 0.329 161 I C 0.312 176.196 176.117 -0.388 0.000 1.321 161 I CA 0.008 61.097 61.300 -0.351 0.000 1.126 161 I CB -0.059 37.887 38.000 -0.090 0.000 1.018 161 I HN 0.025 nan 8.210 nan 0.000 0.407 162 Q N 2.276 121.988 119.800 -0.146 0.000 2.681 162 Q HA 0.318 4.660 4.340 0.003 0.000 0.222 162 Q C -0.934 175.195 176.000 0.215 0.000 1.258 162 Q CA -0.165 55.618 55.803 -0.032 0.000 1.014 162 Q CB 0.144 28.880 28.738 -0.004 0.000 1.384 162 Q HN 0.232 nan 8.270 nan 0.000 0.570 163 F N 1.772 121.807 119.950 0.141 0.000 2.399 163 F HA 0.357 4.885 4.527 0.003 0.000 0.342 163 F C 1.040 176.951 175.800 0.185 0.000 1.106 163 F CA -0.958 57.171 58.000 0.214 0.000 1.196 163 F CB 0.706 39.893 39.000 0.312 0.000 1.163 163 F HN 0.355 nan 8.300 nan 0.000 0.547 164 E N -0.148 120.285 120.200 0.389 0.000 2.403 164 E HA 0.366 4.718 4.350 0.003 0.000 0.280 164 E C -2.171 174.552 176.600 0.204 0.000 1.101 164 E CA -0.982 55.568 56.400 0.250 0.000 0.856 164 E CB 0.847 30.647 29.700 0.166 0.000 1.303 164 E HN 0.402 nan 8.360 nan 0.000 0.441 165 C N 1.547 120.928 119.300 0.135 0.000 2.369 165 C HA 0.561 5.023 4.460 0.003 0.000 0.358 165 C C -0.363 174.683 174.990 0.094 0.000 1.274 165 C CA -0.383 58.711 59.018 0.126 0.000 1.935 165 C CB -0.260 27.543 27.740 0.105 0.000 2.431 165 C HN 0.375 nan 8.230 nan 0.000 0.545 166 K N 2.385 122.850 120.400 0.108 0.000 2.371 166 K HA 0.714 5.036 4.320 0.003 0.000 0.251 166 K C -0.715 175.889 176.600 0.007 0.000 0.934 166 K CA -0.105 56.197 56.287 0.025 0.000 0.798 166 K CB 2.235 34.722 32.500 -0.021 0.000 1.204 166 K HN 0.845 nan 8.250 nan 0.000 0.427 167 S N 0.681 116.325 115.700 -0.093 0.000 2.550 167 S HA 0.587 5.059 4.470 0.003 0.000 0.270 167 S C -0.908 173.575 174.600 -0.195 0.000 1.145 167 S CA -0.935 57.207 58.200 -0.096 0.000 0.852 167 S CB 0.506 63.768 63.200 0.103 0.000 1.119 167 S HN 0.279 nan 8.310 nan 0.000 0.465 168 F N 1.882 121.904 119.950 0.121 0.000 2.456 168 F HA 0.598 5.126 4.527 0.003 0.000 0.358 168 F C 1.447 177.310 175.800 0.105 0.000 1.095 168 F CA 0.416 58.460 58.000 0.075 0.000 1.216 168 F CB 0.581 39.612 39.000 0.051 0.000 1.125 168 F HN 0.972 nan 8.300 nan 0.000 0.549 169 G N 1.392 110.352 108.800 0.267 0.000 2.563 169 G HA2 0.192 4.154 3.960 0.003 0.000 0.283 169 G HA3 0.192 4.154 3.960 0.003 0.000 0.283 169 G C -1.303 173.729 174.900 0.220 0.000 1.309 169 G CA -0.263 44.964 45.100 0.211 0.000 1.022 169 G HN 0.666 nan 8.290 nan 0.000 0.501 170 H N -1.034 118.098 119.070 0.103 0.000 2.679 170 H HA 0.251 4.808 4.556 0.003 0.000 0.367 170 H C 0.911 176.273 175.328 0.056 0.000 1.162 170 H CA -0.336 55.760 56.048 0.079 0.000 1.181 170 H CB 2.329 32.139 29.762 0.078 0.000 1.693 170 H HN 0.713 nan 8.280 nan 0.000 0.538 171 E N 1.910 121.979 120.200 -0.219 0.000 2.130 171 E HA -0.170 4.182 4.350 0.003 0.000 0.196 171 E C 1.253 177.945 176.600 0.154 0.000 0.998 171 E CA 2.570 58.948 56.400 -0.035 0.000 0.806 171 E CB 0.327 29.945 29.700 -0.136 0.000 0.738 171 E HN 0.464 nan 8.360 nan 0.000 0.459 172 V N -2.450 117.707 119.914 0.405 0.000 3.350 172 V HA 0.266 4.387 4.120 0.003 0.000 0.246 172 V C 0.785 176.956 176.094 0.129 0.000 1.363 172 V CA -0.379 62.053 62.300 0.220 0.000 1.162 172 V CB -0.068 31.852 31.823 0.161 0.000 0.947 172 V HN -0.040 nan 8.190 nan 0.000 0.454 173 L N 2.633 123.901 121.223 0.074 0.000 2.349 173 L HA 0.424 4.766 4.340 0.003 0.000 0.275 173 L C 0.086 176.951 176.870 -0.009 0.000 1.115 173 L CA 0.121 54.869 54.840 -0.154 0.000 0.820 173 L CB 0.385 42.138 42.059 -0.510 0.000 1.135 173 L HN 0.229 nan 8.230 nan 0.000 0.445 174 N N 2.362 121.049 118.700 -0.022 0.000 2.918 174 N HA 0.235 4.977 4.740 0.003 0.000 0.247 174 N C 1.000 176.547 175.510 0.061 0.000 1.117 174 N CA -0.212 52.874 53.050 0.061 0.000 1.005 174 N CB 0.414 38.956 38.487 0.092 0.000 1.297 174 N HN 0.586 nan 8.380 nan 0.000 0.513 175 L N 0.374 121.650 121.223 0.088 0.000 2.081 175 L HA -0.210 4.131 4.340 0.003 0.000 0.212 175 L C 2.158 179.150 176.870 0.203 0.000 1.080 175 L CA 1.509 56.437 54.840 0.146 0.000 0.754 175 L CB -0.833 41.353 42.059 0.213 0.000 0.893 175 L HN 0.603 nan 8.230 nan 0.000 0.433 176 T N -3.583 111.086 114.554 0.192 0.000 3.148 176 T HA 0.032 4.383 4.350 0.003 0.000 0.253 176 T C 1.478 176.321 174.700 0.238 0.000 1.134 176 T CA 0.140 62.366 62.100 0.209 0.000 1.051 176 T CB 0.037 69.011 68.868 0.177 0.000 0.959 176 T HN 0.359 nan 8.240 nan 0.000 0.525 177 R N 0.874 121.535 120.500 0.268 0.000 2.566 177 R HA 0.224 4.565 4.340 0.003 0.000 0.388 177 R C 0.513 177.105 176.300 0.486 0.000 0.989 177 R CA 0.062 56.414 56.100 0.421 0.000 1.164 177 R CB 0.283 30.811 30.300 0.379 0.000 1.459 177 R HN 0.397 nan 8.270 nan 0.000 0.553 178 N N -0.285 118.588 118.700 0.288 0.000 2.291 178 N HA 0.071 4.812 4.740 0.003 0.000 0.244 178 N C 0.922 176.560 175.510 0.214 0.000 1.216 178 N CA 0.507 53.644 53.050 0.145 0.000 0.879 178 N CB 1.099 39.500 38.487 -0.144 0.000 1.167 178 N HN 0.196 nan 8.380 nan 0.000 0.515 179 G N 0.386 109.424 108.800 0.396 0.000 2.267 179 G HA2 -0.416 3.545 3.960 0.003 0.000 0.257 179 G HA3 -0.416 3.545 3.960 0.003 0.000 0.257 179 G C 0.595 175.710 174.900 0.358 0.000 0.998 179 G CA 0.626 45.989 45.100 0.439 0.000 0.620 179 G HN 0.315 nan 8.290 nan 0.000 0.529 180 Y N 0.981 121.332 120.300 0.084 0.000 2.133 180 Y HA 0.330 4.882 4.550 0.003 0.000 0.287 180 Y C 2.279 178.308 175.900 0.214 0.000 1.134 180 Y CA 1.871 60.050 58.100 0.131 0.000 1.133 180 Y CB -0.779 37.775 38.460 0.156 0.000 0.987 180 Y HN 1.499 nan 8.280 nan 0.000 0.502 181 G N -0.586 108.441 108.800 0.379 0.000 2.699 181 G HA2 0.162 4.124 3.960 0.003 0.000 0.686 181 G HA3 0.162 4.124 3.960 0.003 0.000 0.686 181 G C -0.609 174.452 174.900 0.267 0.000 1.301 181 G CA -0.389 44.873 45.100 0.272 0.000 0.816 181 G HN 0.822 nan 8.290 nan 0.000 0.595 182 S N -1.221 114.614 115.700 0.225 0.000 2.570 182 S HA 0.791 5.263 4.470 0.003 0.000 0.270 182 S C -0.242 174.480 174.600 0.203 0.000 1.149 182 S CA 0.013 58.351 58.200 0.230 0.000 0.837 182 S CB 1.710 65.055 63.200 0.241 0.000 1.124 182 S HN 1.596 nan 8.310 nan 0.000 0.465 183 T N 3.265 117.950 114.554 0.219 0.000 2.871 183 T HA 0.184 4.536 4.350 0.003 0.000 0.296 183 T C -0.365 174.439 174.700 0.174 0.000 0.998 183 T CA 0.124 62.327 62.100 0.172 0.000 1.162 183 T CB -0.014 68.968 68.868 0.191 0.000 0.947 183 T HN 0.466 nan 8.240 nan 0.000 0.536 184 Q N 2.484 122.334 119.800 0.084 0.000 2.271 184 Q HA 0.312 4.653 4.340 0.003 0.000 0.258 184 Q C -1.030 174.977 176.000 0.010 0.000 0.936 184 Q CA -0.261 55.608 55.803 0.110 0.000 0.909 184 Q CB 1.373 30.178 28.738 0.112 0.000 1.253 184 Q HN 0.684 nan 8.270 nan 0.000 0.440 185 Y N 2.158 122.491 120.300 0.055 0.000 2.356 185 Y HA 0.411 4.963 4.550 0.003 0.000 0.334 185 Y C 0.300 176.263 175.900 0.105 0.000 0.958 185 Y CA -0.474 57.674 58.100 0.079 0.000 1.196 185 Y CB 1.082 39.550 38.460 0.014 0.000 1.137 185 Y HN 0.424 nan 8.280 nan 0.000 0.485 186 I N 5.049 125.761 120.570 0.237 0.000 2.297 186 I HA 0.321 4.492 4.170 0.003 0.000 0.291 186 I C -0.035 176.250 176.117 0.281 0.000 1.033 186 I CA -0.589 60.846 61.300 0.225 0.000 1.253 186 I CB 0.745 38.836 38.000 0.151 0.000 1.396 186 I HN 0.472 nan 8.210 nan 0.000 0.476 187 R N 6.126 126.797 120.500 0.286 0.000 2.316 187 R HA 0.464 4.805 4.340 0.003 0.000 0.314 187 R C -1.017 175.457 176.300 0.289 0.000 1.069 187 R CA 0.045 56.328 56.100 0.305 0.000 0.959 187 R CB 0.598 31.075 30.300 0.295 0.000 0.987 187 R HN 0.456 nan 8.270 nan 0.000 0.446 188 F N 0.723 120.666 119.950 -0.011 0.000 2.678 188 F HA 0.363 4.892 4.527 0.003 0.000 0.308 188 F C -1.408 174.274 175.800 -0.197 0.000 1.118 188 F CA -0.580 57.102 58.000 -0.530 0.000 0.959 188 F CB 2.123 40.908 39.000 -0.359 0.000 1.305 188 F HN 0.356 nan 8.300 nan 0.000 0.443 189 S N 4.489 119.218 115.700 -1.619 0.000 2.575 189 S HA 0.573 5.044 4.470 0.003 0.000 0.278 189 S C -2.626 171.358 174.600 -1.028 0.000 1.139 189 S CA -1.331 56.502 58.200 -0.612 0.000 0.954 189 S CB 2.223 65.563 63.200 0.233 0.000 1.054 189 S HN 0.505 nan 8.310 nan 0.000 0.483 190 P HA 0.254 nan 4.420 nan 0.000 0.261 190 P C -0.112 177.086 177.300 -0.170 0.000 1.268 190 P CA 0.156 63.088 63.100 -0.280 0.000 0.833 190 P CB 0.204 31.807 31.700 -0.162 0.000 1.231 191 D N -0.558 119.771 120.400 -0.118 0.000 2.339 191 D HA 0.150 4.792 4.640 0.003 0.000 0.217 191 D C 0.150 176.053 176.300 -0.663 0.000 1.050 191 D CA 0.561 54.373 54.000 -0.315 0.000 0.856 191 D CB 0.124 40.755 40.800 -0.281 0.000 0.922 191 D HN 0.226 nan 8.370 nan 0.000 0.518 192 F N -0.784 119.096 119.950 -0.118 0.000 2.626 192 F HA 0.423 4.951 4.527 0.003 0.000 0.311 192 F C 0.389 176.111 175.800 -0.130 0.000 1.088 192 F CA -0.813 57.093 58.000 -0.157 0.000 0.949 192 F CB 2.418 41.259 39.000 -0.265 0.000 1.322 192 F HN -0.442 nan 8.300 nan 0.000 0.461 193 T N 0.465 115.020 114.554 0.002 0.000 2.731 193 T HA 0.701 5.053 4.350 0.003 0.000 0.300 193 T C -1.881 172.633 174.700 -0.311 0.000 1.283 193 T CA -0.608 61.460 62.100 -0.054 0.000 1.005 193 T CB 0.859 69.926 68.868 0.332 0.000 1.420 193 T HN 0.286 nan 8.240 nan 0.000 0.503 194 F N 0.319 120.492 119.950 0.372 0.000 2.492 194 F HA 0.686 5.215 4.527 0.003 0.000 0.327 194 F C 1.028 177.094 175.800 0.443 0.000 1.079 194 F CA -0.801 57.409 58.000 0.349 0.000 0.967 194 F CB 1.750 40.906 39.000 0.261 0.000 1.169 194 F HN 0.658 nan 8.300 nan 0.000 0.472 195 G N 1.490 110.631 108.800 0.569 0.000 2.348 195 G HA2 0.580 4.542 3.960 0.003 0.000 0.312 195 G HA3 0.580 4.542 3.960 0.003 0.000 0.312 195 G C -1.446 173.715 174.900 0.434 0.000 1.126 195 G CA -0.429 44.970 45.100 0.497 0.000 0.865 195 G HN 0.595 nan 8.290 nan 0.000 0.474 196 F N -0.386 119.712 119.950 0.246 0.000 2.664 196 F HA 0.799 5.327 4.527 0.003 0.000 0.329 196 F C -0.431 175.487 175.800 0.196 0.000 1.090 196 F CA -1.514 56.602 58.000 0.194 0.000 0.978 196 F CB 1.541 40.636 39.000 0.159 0.000 1.378 196 F HN 0.237 nan 8.300 nan 0.000 0.495 197 E N 1.207 121.579 120.200 0.287 0.000 2.195 197 E HA 0.124 4.476 4.350 0.003 0.000 0.271 197 E C 0.548 177.289 176.600 0.235 0.000 0.923 197 E CA -0.323 56.179 56.400 0.171 0.000 0.790 197 E CB 1.798 31.588 29.700 0.150 0.000 1.155 197 E HN 0.832 nan 8.360 nan 0.000 0.402 198 E N 0.900 121.191 120.200 0.152 0.000 2.204 198 E HA -0.053 4.298 4.350 0.003 0.000 0.194 198 E C -0.044 176.612 176.600 0.093 0.000 0.989 198 E CA 0.544 56.989 56.400 0.076 0.000 0.824 198 E CB 0.116 29.833 29.700 0.028 0.000 0.756 198 E HN 0.023 nan 8.360 nan 0.000 0.477 199 S N 1.315 117.078 115.700 0.105 0.000 2.475 199 S HA 0.198 4.669 4.470 0.003 0.000 0.281 199 S C 0.798 175.452 174.600 0.090 0.000 1.198 199 S CA -0.611 57.640 58.200 0.085 0.000 1.063 199 S CB 1.461 64.706 63.200 0.075 0.000 0.972 199 S HN 0.175 nan 8.310 nan 0.000 0.486 200 L N 4.372 125.639 121.223 0.075 0.000 2.043 200 L HA -0.117 4.224 4.340 0.003 0.000 0.212 200 L C 2.034 178.950 176.870 0.076 0.000 1.075 200 L CA 1.973 56.855 54.840 0.069 0.000 0.752 200 L CB -0.473 41.615 42.059 0.047 0.000 0.891 200 L HN 0.751 nan 8.230 nan 0.000 0.432 201 E N -1.359 118.884 120.200 0.073 0.000 2.265 201 E HA -0.162 4.190 4.350 0.003 0.000 0.196 201 E C 2.062 178.711 176.600 0.083 0.000 0.996 201 E CA 1.141 57.590 56.400 0.082 0.000 0.832 201 E CB 0.033 29.776 29.700 0.072 0.000 0.756 201 E HN 0.446 nan 8.360 nan 0.000 0.491 202 V N 0.602 120.562 119.914 0.078 0.000 2.492 202 V HA -0.144 3.978 4.120 0.003 0.000 0.241 202 V C 1.856 178.001 176.094 0.086 0.000 1.041 202 V CA 1.531 63.872 62.300 0.068 0.000 1.057 202 V CB -0.198 31.666 31.823 0.069 0.000 0.711 202 V HN 0.139 nan 8.190 nan 0.000 0.468 203 D N 0.882 121.351 120.400 0.115 0.000 2.144 203 D HA -0.165 4.476 4.640 0.003 0.000 0.199 203 D C 1.980 178.362 176.300 0.137 0.000 0.984 203 D CA 1.818 55.904 54.000 0.143 0.000 0.834 203 D CB 0.009 40.908 40.800 0.166 0.000 0.955 203 D HN 0.556 nan 8.370 nan 0.000 0.465 204 T N -2.645 111.989 114.554 0.133 0.000 3.188 204 T HA 0.061 4.413 4.350 0.003 0.000 0.250 204 T C 0.492 175.386 174.700 0.323 0.000 1.077 204 T CA -0.593 61.622 62.100 0.191 0.000 0.967 204 T CB -0.188 68.756 68.868 0.127 0.000 1.006 204 T HN -0.058 nan 8.240 nan 0.000 0.552 205 N N 2.059 120.838 118.700 0.132 0.000 2.392 205 N HA 0.276 5.018 4.740 0.003 0.000 0.283 205 N C -2.229 173.011 175.510 -0.451 0.000 1.003 205 N CA -2.142 50.775 53.050 -0.221 0.000 0.892 205 N CB 2.754 41.145 38.487 -0.160 0.000 1.193 205 N HN -0.032 nan 8.380 nan 0.000 0.487 206 P HA 0.035 nan 4.420 nan 0.000 0.237 206 P C 0.772 177.775 177.300 -0.496 0.000 1.178 206 P CA 0.614 63.015 63.100 -1.165 0.000 0.766 206 P CB 0.519 31.096 31.700 -1.871 0.000 0.876 207 L N -1.741 119.230 121.223 -0.420 0.000 2.693 207 L HA 0.294 4.635 4.340 0.003 0.000 0.235 207 L C 0.941 177.746 176.870 -0.108 0.000 1.127 207 L CA 0.030 54.748 54.840 -0.202 0.000 0.914 207 L CB 0.111 42.060 42.059 -0.183 0.000 1.193 207 L HN -0.125 nan 8.230 nan 0.000 0.502 208 L N -0.268 120.892 121.223 -0.104 0.000 2.354 208 L HA 0.820 5.161 4.340 0.003 0.000 0.269 208 L C 0.071 176.943 176.870 0.003 0.000 1.005 208 L CA -0.762 54.056 54.840 -0.037 0.000 0.819 208 L CB 1.922 43.965 42.059 -0.027 0.000 1.311 208 L HN 0.067 nan 8.230 nan 0.000 0.423 209 G N 1.022 109.831 108.800 0.015 0.000 2.785 209 G HA2 0.100 4.061 3.960 0.003 0.000 0.686 209 G HA3 0.100 4.061 3.960 0.003 0.000 0.686 209 G C -0.070 174.848 174.900 0.029 0.000 1.155 209 G CA -0.164 44.955 45.100 0.032 0.000 0.760 209 G HN 0.992 nan 8.290 nan 0.000 0.624 210 A N 0.745 123.573 122.820 0.013 0.000 2.390 210 A HA 0.738 5.060 4.320 0.003 0.000 0.232 210 A C 1.939 179.525 177.584 0.003 0.000 1.233 210 A CA 1.432 53.464 52.037 -0.008 0.000 0.907 210 A CB -0.093 18.891 19.000 -0.026 0.000 0.967 210 A HN 2.992 nan 8.150 nan 0.000 0.512 211 G N 0.562 109.385 108.800 0.038 0.000 2.742 211 G HA2 -0.197 3.765 3.960 0.003 0.000 0.257 211 G HA3 -0.197 3.765 3.960 0.003 0.000 0.257 211 G C 0.473 175.378 174.900 0.008 0.000 1.143 211 G CA 0.464 45.611 45.100 0.078 0.000 1.064 211 G HN 0.502 nan 8.290 nan 0.000 0.529 212 K N -0.835 119.492 120.400 -0.122 0.000 2.057 212 K HA 0.131 4.452 4.320 0.003 0.000 0.207 212 K C 0.536 176.729 176.600 -0.678 0.000 1.049 212 K CA 0.792 56.874 56.287 -0.341 0.000 0.931 212 K CB -0.005 32.311 32.500 -0.308 0.000 0.714 212 K HN 0.345 nan 8.250 nan 0.000 0.440 213 F N 0.201 119.814 119.950 -0.562 0.000 2.425 213 F HA 0.444 4.972 4.527 0.003 0.000 0.331 213 F C 0.048 175.421 175.800 -0.712 0.000 1.085 213 F CA -1.090 56.453 58.000 -0.762 0.000 1.028 213 F CB 1.675 40.038 39.000 -1.061 0.000 1.177 213 F HN -0.069 nan 8.300 nan 0.000 0.487 214 A N 1.679 124.275 122.820 -0.374 0.000 2.292 214 A HA 0.590 4.911 4.320 0.003 0.000 0.319 214 A C -0.251 177.565 177.584 0.387 0.000 1.206 214 A CA -0.569 51.373 52.037 -0.159 0.000 0.835 214 A CB 0.289 18.820 19.000 -0.782 0.000 1.164 214 A HN 0.699 nan 8.150 nan 0.000 0.505 215 T N 2.027 116.939 114.554 0.598 0.000 2.916 215 T HA 0.090 4.442 4.350 0.003 0.000 0.303 215 T C 0.106 175.133 174.700 0.544 0.000 1.025 215 T CA 0.329 62.783 62.100 0.590 0.000 1.142 215 T CB 0.262 69.448 68.868 0.530 0.000 0.947 215 T HN 0.661 nan 8.240 nan 0.000 0.544 216 D N 4.290 124.973 120.400 0.472 0.000 2.371 216 D HA 0.068 4.710 4.640 0.003 0.000 0.256 216 D C -1.063 175.430 176.300 0.322 0.000 1.193 216 D CA -2.164 52.104 54.000 0.447 0.000 0.881 216 D CB 1.391 42.354 40.800 0.272 0.000 1.143 216 D HN 0.188 nan 8.370 nan 0.000 0.473 217 P HA -0.154 nan 4.420 nan 0.000 0.223 217 P C 0.945 178.335 177.300 0.150 0.000 1.144 217 P CA 0.743 64.013 63.100 0.283 0.000 0.783 217 P CB 0.218 32.033 31.700 0.192 0.000 0.771 218 A N -0.026 122.780 122.820 -0.023 0.000 1.969 218 A HA -0.078 4.244 4.320 0.003 0.000 0.218 218 A C 2.419 179.917 177.584 -0.143 0.000 1.169 218 A CA 1.434 53.332 52.037 -0.231 0.000 0.635 218 A CB -1.464 17.171 19.000 -0.608 0.000 0.810 218 A HN 0.087 nan 8.150 nan 0.000 0.445 219 V N -0.354 119.565 119.914 0.008 0.000 2.358 219 V HA -0.196 3.925 4.120 0.003 0.000 0.246 219 V C 2.724 178.885 176.094 0.112 0.000 1.047 219 V CA 2.395 64.785 62.300 0.151 0.000 1.035 219 V CB -1.207 30.754 31.823 0.230 0.000 0.658 219 V HN 0.589 nan 8.190 nan 0.000 0.452 220 T N 0.666 115.336 114.554 0.193 0.000 2.746 220 T HA -0.193 4.158 4.350 0.003 0.000 0.267 220 T C 1.896 176.682 174.700 0.144 0.000 1.039 220 T CA 1.862 64.133 62.100 0.286 0.000 1.142 220 T CB -0.343 68.865 68.868 0.567 0.000 0.866 220 T HN 0.295 nan 8.240 nan 0.000 0.444 221 L N 1.489 122.632 121.223 -0.133 0.000 2.056 221 L HA 0.143 4.484 4.340 0.003 0.000 0.207 221 L C 2.612 179.217 176.870 -0.441 0.000 1.078 221 L CA 1.818 56.290 54.840 -0.614 0.000 0.749 221 L CB -1.127 40.330 42.059 -1.004 0.000 0.901 221 L HN 0.217 nan 8.230 nan 0.000 0.433 222 A N -1.238 121.328 122.820 -0.422 0.000 1.908 222 A HA -0.332 3.990 4.320 0.003 0.000 0.218 222 A C 2.283 179.646 177.584 -0.369 0.000 1.181 222 A CA 1.912 53.576 52.037 -0.621 0.000 0.627 222 A CB -1.151 17.209 19.000 -1.068 0.000 0.818 222 A HN 0.767 nan 8.150 nan 0.000 0.445 223 H N -0.445 118.484 119.070 -0.236 0.000 2.319 223 H HA -0.128 4.429 4.556 0.003 0.000 0.299 223 H C 1.941 177.192 175.328 -0.128 0.000 1.092 223 H CA 1.933 57.903 56.048 -0.130 0.000 1.302 223 H CB 0.102 29.887 29.762 0.039 0.000 1.373 223 H HN 0.382 nan 8.280 nan 0.000 0.497 224 E N 0.542 120.830 120.200 0.147 0.000 2.106 224 E HA -0.113 4.238 4.350 0.003 0.000 0.192 224 E C 2.537 179.124 176.600 -0.021 0.000 0.984 224 E CA 0.725 57.225 56.400 0.167 0.000 0.806 224 E CB -0.216 29.570 29.700 0.143 0.000 0.750 224 E HN 0.568 nan 8.360 nan 0.000 0.458 225 L N 0.343 121.460 121.223 -0.177 0.000 2.131 225 L HA -0.120 4.221 4.340 0.003 0.000 0.210 225 L C 2.410 179.155 176.870 -0.209 0.000 1.092 225 L CA 0.658 55.378 54.840 -0.201 0.000 0.759 225 L CB -0.318 41.547 42.059 -0.323 0.000 0.903 225 L HN 0.089 nan 8.230 nan 0.000 0.435 226 I N -1.275 119.117 120.570 -0.296 0.000 2.252 226 I HA -0.278 3.894 4.170 0.003 0.000 0.245 226 I C 2.628 178.374 176.117 -0.618 0.000 1.102 226 I CA 0.907 61.960 61.300 -0.411 0.000 1.385 226 I CB -0.433 37.313 38.000 -0.422 0.000 1.064 226 I HN 0.285 nan 8.210 nan 0.000 0.414 227 H N 0.712 119.546 119.070 -0.392 0.000 2.353 227 H HA -0.102 4.455 4.556 0.003 0.000 0.300 227 H C 2.360 177.614 175.328 -0.123 0.000 1.090 227 H CA 1.636 57.535 56.048 -0.247 0.000 1.327 227 H CB -0.366 29.364 29.762 -0.052 0.000 1.383 227 H HN 0.354 nan 8.280 nan 0.000 0.508 228 A N 0.749 123.604 122.820 0.057 0.000 1.908 228 A HA -0.138 4.184 4.320 0.003 0.000 0.218 228 A C 2.856 180.503 177.584 0.105 0.000 1.181 228 A CA 1.753 53.841 52.037 0.085 0.000 0.627 228 A CB -1.173 17.863 19.000 0.061 0.000 0.818 228 A HN 0.484 nan 8.150 nan 0.000 0.445 229 G N -1.021 107.799 108.800 0.033 0.000 2.421 229 G HA2 -0.245 3.717 3.960 0.003 0.000 0.216 229 G HA3 -0.245 3.717 3.960 0.003 0.000 0.216 229 G C 1.360 176.439 174.900 0.299 0.000 1.171 229 G CA 1.192 46.388 45.100 0.161 0.000 0.775 229 G HN 0.800 nan 8.290 nan 0.000 0.543 230 H N 0.170 119.335 119.070 0.159 0.000 2.321 230 H HA -0.003 4.554 4.556 0.003 0.000 0.300 230 H C 2.995 178.432 175.328 0.181 0.000 1.087 230 H CA 1.066 57.186 56.048 0.120 0.000 1.319 230 H CB 0.071 29.866 29.762 0.056 0.000 1.379 230 H HN 0.243 nan 8.280 nan 0.000 0.501 231 R N 0.495 121.176 120.500 0.302 0.000 2.115 231 R HA -0.061 4.281 4.340 0.003 0.000 0.230 231 R C 2.261 178.706 176.300 0.242 0.000 1.111 231 R CA 0.815 57.061 56.100 0.243 0.000 0.976 231 R CB -0.122 30.295 30.300 0.195 0.000 0.870 231 R HN 0.280 nan 8.270 nan 0.000 0.445 232 L N -0.781 120.585 121.223 0.239 0.000 2.201 232 L HA -0.129 4.213 4.340 0.003 0.000 0.212 232 L C 1.176 178.077 176.870 0.052 0.000 1.105 232 L CA 1.078 56.005 54.840 0.146 0.000 0.775 232 L CB -0.022 42.100 42.059 0.105 0.000 0.913 232 L HN 0.207 nan 8.230 nan 0.000 0.440 233 Y N -0.539 119.901 120.300 0.233 0.000 2.485 233 Y HA 0.241 4.792 4.550 0.003 0.000 0.260 233 Y C 1.638 177.777 175.900 0.398 0.000 1.173 233 Y CA 0.197 58.483 58.100 0.310 0.000 1.252 233 Y CB 0.320 38.974 38.460 0.322 0.000 1.123 233 Y HN 0.183 nan 8.280 nan 0.000 0.524 234 G N 2.067 111.103 108.800 0.394 0.000 2.283 234 G HA2 -0.313 3.648 3.960 0.003 0.000 0.280 234 G HA3 -0.313 3.648 3.960 0.003 0.000 0.280 234 G C 0.548 175.607 174.900 0.266 0.000 1.029 234 G CA 0.884 46.194 45.100 0.351 0.000 0.840 234 G HN 0.688 nan 8.290 nan 0.000 0.505 235 I N -3.183 117.432 120.570 0.075 0.000 3.833 235 I HA 0.751 4.922 4.170 0.003 0.000 0.328 235 I C 1.002 176.845 176.117 -0.456 0.000 1.554 235 I CA -0.256 60.702 61.300 -0.569 0.000 1.116 235 I CB 0.401 38.139 38.000 -0.436 0.000 1.182 235 I HN 0.315 nan 8.210 nan 0.000 0.459 236 A N 1.898 124.689 122.820 -0.049 0.000 2.445 236 A HA 0.520 4.842 4.320 0.003 0.000 0.242 236 A C 0.102 177.717 177.584 0.052 0.000 1.075 236 A CA -0.083 51.975 52.037 0.036 0.000 0.777 236 A CB 0.154 19.240 19.000 0.144 0.000 1.013 236 A HN 0.484 nan 8.150 nan 0.000 0.493 237 I N 2.492 123.052 120.570 -0.016 0.000 2.441 237 I HA 0.031 4.203 4.170 0.003 0.000 0.287 237 I C 0.823 176.926 176.117 -0.023 0.000 1.049 237 I CA -0.496 60.751 61.300 -0.089 0.000 1.381 237 I CB 0.539 38.393 38.000 -0.243 0.000 1.409 237 I HN 0.693 nan 8.210 nan 0.000 0.523 238 N N 9.343 128.030 118.700 -0.022 0.000 2.294 238 N HA -0.040 4.702 4.740 0.003 0.000 0.263 238 N C -1.428 174.079 175.510 -0.005 0.000 1.281 238 N CA -0.891 52.164 53.050 0.009 0.000 0.846 238 N CB 1.031 39.519 38.487 0.001 0.000 1.061 238 N HN 0.376 nan 8.380 nan 0.000 0.478 239 P HA -0.148 nan 4.420 nan 0.000 0.226 239 P C 0.472 177.755 177.300 -0.028 0.000 1.146 239 P CA 1.177 64.274 63.100 -0.005 0.000 0.773 239 P CB -0.144 31.562 31.700 0.010 0.000 0.772 240 N N -0.931 117.756 118.700 -0.022 0.000 2.463 240 N HA -0.035 4.706 4.740 0.003 0.000 0.181 240 N C 0.471 175.941 175.510 -0.066 0.000 1.078 240 N CA -0.265 52.766 53.050 -0.031 0.000 0.902 240 N CB -0.114 38.370 38.487 -0.006 0.000 0.970 240 N HN -0.141 nan 8.380 nan 0.000 0.451 241 R N 2.172 122.621 120.500 -0.085 0.000 2.205 241 R HA 0.228 4.569 4.340 0.003 0.000 0.342 241 R C -0.196 175.737 176.300 -0.613 0.000 1.058 241 R CA -0.363 55.636 56.100 -0.169 0.000 0.904 241 R CB 0.801 31.184 30.300 0.139 0.000 1.089 241 R HN 0.169 nan 8.270 nan 0.000 0.471 242 V N -0.174 119.314 119.914 -0.709 0.000 3.126 242 V HA 0.631 4.753 4.120 0.003 0.000 0.314 242 V C -0.768 174.967 176.094 -0.599 0.000 1.138 242 V CA -1.304 60.586 62.300 -0.683 0.000 1.034 242 V CB 2.380 34.056 31.823 -0.245 0.000 1.075 242 V HN 0.420 nan 8.190 nan 0.000 0.442 243 F N 4.059 123.803 119.950 -0.344 0.000 2.385 243 F HA 0.654 5.183 4.527 0.003 0.000 0.360 243 F C 0.433 176.206 175.800 -0.046 0.000 1.122 243 F CA -1.652 56.346 58.000 -0.004 0.000 1.090 243 F CB 1.405 40.513 39.000 0.179 0.000 1.150 243 F HN 0.664 nan 8.300 nan 0.000 0.472 244 K N 6.866 127.035 120.400 -0.385 0.000 2.110 244 K HA 0.189 4.510 4.320 0.003 0.000 0.260 244 K C -0.419 175.633 176.600 -0.914 0.000 1.126 244 K CA -0.271 55.751 56.287 -0.441 0.000 1.005 244 K CB -0.556 31.822 32.500 -0.203 0.000 1.336 244 K HN 0.418 nan 8.250 nan 0.000 0.369 245 V N 3.986 123.270 119.914 -1.051 0.000 2.644 245 V HA -0.184 3.938 4.120 0.003 0.000 0.303 245 V C 0.931 176.687 176.094 -0.564 0.000 1.058 245 V CA 0.640 62.282 62.300 -1.096 0.000 1.228 245 V CB -0.864 30.655 31.823 -0.508 0.000 0.861 245 V HN 0.893 nan 8.190 nan 0.000 0.484 246 N N 2.292 120.719 118.700 -0.456 0.000 2.305 246 N HA 0.025 4.766 4.740 0.003 0.000 0.248 246 N C 0.540 176.029 175.510 -0.035 0.000 1.290 246 N CA 0.238 53.195 53.050 -0.154 0.000 0.873 246 N CB 0.621 39.060 38.487 -0.079 0.000 1.261 246 N HN 0.673 nan 8.380 nan 0.000 0.504 247 T N -3.955 110.569 114.554 -0.052 0.000 3.084 247 T HA 0.265 4.616 4.350 0.003 0.000 0.270 247 T C 0.015 174.721 174.700 0.010 0.000 1.008 247 T CA -0.482 61.638 62.100 0.032 0.000 0.900 247 T CB -0.011 68.924 68.868 0.112 0.000 1.084 247 T HN 0.129 nan 8.240 nan 0.000 0.538 248 N N 0.510 119.202 118.700 -0.013 0.000 2.549 248 N HA 0.479 5.220 4.740 0.003 0.000 0.290 248 N C 0.915 176.485 175.510 0.099 0.000 1.122 248 N CA 0.137 53.231 53.050 0.073 0.000 0.885 248 N CB 1.944 40.470 38.487 0.066 0.000 1.455 248 N HN 0.101 nan 8.380 nan 0.000 0.521 249 A N 3.330 126.148 122.820 -0.003 0.000 1.948 249 A HA -0.183 4.139 4.320 0.003 0.000 0.220 249 A C 1.075 178.573 177.584 -0.143 0.000 1.177 249 A CA 1.445 53.396 52.037 -0.142 0.000 0.636 249 A CB -0.626 18.186 19.000 -0.313 0.000 0.815 249 A HN 0.741 nan 8.150 nan 0.000 0.449 250 Y N -2.354 118.046 120.300 0.165 0.000 2.242 250 Y HA -0.147 4.404 4.550 0.003 0.000 0.291 250 Y C 2.260 178.285 175.900 0.208 0.000 1.137 250 Y CA 1.425 59.617 58.100 0.153 0.000 1.181 250 Y CB -0.666 37.875 38.460 0.134 0.000 0.989 250 Y HN 0.387 nan 8.280 nan 0.000 0.527 251 Y N -0.001 120.452 120.300 0.255 0.000 2.153 251 Y HA -0.187 4.365 4.550 0.003 0.000 0.289 251 Y C 2.583 178.495 175.900 0.019 0.000 1.127 251 Y CA 1.615 59.786 58.100 0.119 0.000 1.131 251 Y CB -0.616 37.840 38.460 -0.007 0.000 0.995 251 Y HN 0.135 nan 8.280 nan 0.000 0.505 252 E N 0.485 120.775 120.200 0.149 0.000 2.085 252 E HA -0.273 4.078 4.350 0.003 0.000 0.194 252 E C 2.105 178.710 176.600 0.007 0.000 0.994 252 E CA 1.973 58.388 56.400 0.025 0.000 0.801 252 E CB -0.231 29.459 29.700 -0.016 0.000 0.743 252 E HN 0.584 nan 8.360 nan 0.000 0.453 253 M N -1.067 118.537 119.600 0.006 0.000 2.446 253 M HA 0.005 4.487 4.480 0.003 0.000 0.263 253 M C 1.296 177.601 176.300 0.007 0.000 1.066 253 M CA 1.407 56.702 55.300 -0.009 0.000 1.087 253 M CB 0.340 32.923 32.600 -0.028 0.000 1.406 253 M HN -0.139 nan 8.290 nan 0.000 0.459 254 S N 0.179 115.892 115.700 0.022 0.000 2.578 254 S HA 0.389 4.860 4.470 0.003 0.000 0.231 254 S C 1.117 175.719 174.600 0.003 0.000 0.994 254 S CA 0.187 58.395 58.200 0.014 0.000 0.956 254 S CB 0.589 63.800 63.200 0.018 0.000 0.870 254 S HN 0.829 nan 8.310 nan 0.000 0.494 255 G N 2.330 111.130 108.800 -0.001 0.000 2.283 255 G HA2 -0.263 3.699 3.960 0.003 0.000 0.280 255 G HA3 -0.263 3.699 3.960 0.003 0.000 0.280 255 G C -0.009 174.882 174.900 -0.015 0.000 1.029 255 G CA 0.078 45.169 45.100 -0.016 0.000 0.840 255 G HN 0.500 nan 8.290 nan 0.000 0.505 256 L N -0.330 120.899 121.223 0.009 0.000 2.426 256 L HA 0.409 4.750 4.340 0.003 0.000 0.271 256 L C 0.743 177.630 176.870 0.028 0.000 1.169 256 L CA 0.169 55.024 54.840 0.025 0.000 0.836 256 L CB 0.556 42.619 42.059 0.008 0.000 1.112 256 L HN 0.319 nan 8.230 nan 0.000 0.465 257 E N 2.208 122.419 120.200 0.020 0.000 2.238 257 E HA 0.593 4.945 4.350 0.003 0.000 0.267 257 E C -1.361 175.273 176.600 0.057 0.000 0.887 257 E CA -0.809 55.580 56.400 -0.018 0.000 0.769 257 E CB 2.997 32.667 29.700 -0.050 0.000 1.187 257 E HN 0.197 nan 8.360 nan 0.000 0.416 258 V N 1.978 121.937 119.914 0.075 0.000 2.540 258 V HA 0.207 4.328 4.120 0.003 0.000 0.302 258 V C 0.060 176.216 176.094 0.102 0.000 1.035 258 V CA -0.834 61.563 62.300 0.163 0.000 0.873 258 V CB 1.804 33.789 31.823 0.271 0.000 0.992 258 V HN 0.848 nan 8.190 nan 0.000 0.428 259 S N 4.015 119.754 115.700 0.065 0.000 2.568 259 S HA 0.217 4.689 4.470 0.003 0.000 0.282 259 S C 0.840 175.509 174.600 0.116 0.000 1.338 259 S CA -0.059 58.140 58.200 -0.002 0.000 1.045 259 S CB 0.253 63.466 63.200 0.022 0.000 0.873 259 S HN 0.417 nan 8.310 nan 0.000 0.516 260 F N 1.294 121.298 119.950 0.091 0.000 2.216 260 F HA 0.042 4.571 4.527 0.003 0.000 0.300 260 F C 2.464 178.275 175.800 0.018 0.000 1.085 260 F CA 1.255 59.300 58.000 0.076 0.000 1.326 260 F CB -1.328 37.730 39.000 0.096 0.000 1.027 260 F HN 0.752 nan 8.300 nan 0.000 0.497 261 E N 0.654 120.966 120.200 0.187 0.000 2.118 261 E HA -0.199 4.153 4.350 0.003 0.000 0.195 261 E C 1.972 178.676 176.600 0.173 0.000 0.992 261 E CA 1.629 58.114 56.400 0.141 0.000 0.804 261 E CB -0.189 29.591 29.700 0.134 0.000 0.741 261 E HN 0.225 nan 8.360 nan 0.000 0.458 262 E N 0.087 120.352 120.200 0.108 0.000 2.072 262 E HA -0.091 4.261 4.350 0.003 0.000 0.190 262 E C 2.330 178.831 176.600 -0.164 0.000 0.982 262 E CA 0.824 57.175 56.400 -0.082 0.000 0.803 262 E CB -0.282 29.178 29.700 -0.400 0.000 0.755 262 E HN 0.379 nan 8.360 nan 0.000 0.453 263 L N 0.610 121.824 121.223 -0.015 0.000 2.083 263 L HA -0.142 4.200 4.340 0.003 0.000 0.209 263 L C 2.822 179.751 176.870 0.099 0.000 1.083 263 L CA 1.244 56.139 54.840 0.093 0.000 0.752 263 L CB -0.441 41.746 42.059 0.214 0.000 0.899 263 L HN 0.071 nan 8.230 nan 0.000 0.433 264 R N -0.077 120.460 120.500 0.062 0.000 2.081 264 R HA -0.150 4.191 4.340 0.003 0.000 0.235 264 R C 2.156 178.462 176.300 0.010 0.000 1.131 264 R CA 2.005 58.109 56.100 0.007 0.000 0.960 264 R CB -0.378 29.893 30.300 -0.048 0.000 0.856 264 R HN 0.182 nan 8.270 nan 0.000 0.436 265 T N 0.633 115.187 114.554 -0.000 0.000 2.788 265 T HA -0.142 4.210 4.350 0.003 0.000 0.268 265 T C 1.275 175.913 174.700 -0.102 0.000 1.044 265 T CA 1.474 63.487 62.100 -0.145 0.000 1.139 265 T CB -0.330 68.205 68.868 -0.555 0.000 0.867 265 T HN 0.283 nan 8.240 nan 0.000 0.454 266 F N 1.508 121.418 119.950 -0.068 0.000 2.113 266 F HA 0.229 4.758 4.527 0.003 0.000 0.297 266 F C 1.619 177.443 175.800 0.040 0.000 1.103 266 F CA 1.256 59.294 58.000 0.065 0.000 1.248 266 F CB -0.604 38.478 39.000 0.136 0.000 0.999 266 F HN 0.387 nan 8.300 nan 0.000 0.475 267 G N -0.348 108.509 108.800 0.096 0.000 2.512 267 G HA2 0.176 4.138 3.960 0.003 0.000 0.240 267 G HA3 0.176 4.138 3.960 0.003 0.000 0.240 267 G C 0.750 175.711 174.900 0.102 0.000 1.246 267 G CA 0.019 45.117 45.100 -0.003 0.000 0.919 267 G HN 1.509 nan 8.290 nan 0.000 0.577 268 G N -1.261 107.540 108.800 0.003 0.000 2.594 268 G HA2 -0.262 3.700 3.960 0.003 0.000 0.297 268 G HA3 -0.262 3.700 3.960 0.003 0.000 0.297 268 G C 1.024 175.956 174.900 0.053 0.000 1.273 268 G CA 1.669 46.809 45.100 0.066 0.000 0.974 268 G HN 2.225 nan 8.290 nan 0.000 0.552 269 H N 1.374 120.442 119.070 -0.003 0.000 2.457 269 H HA -0.051 4.507 4.556 0.003 0.000 0.294 269 H C 2.338 177.468 175.328 -0.330 0.000 1.064 269 H CA 2.135 58.086 56.048 -0.162 0.000 1.330 269 H CB -0.169 29.505 29.762 -0.146 0.000 1.395 269 H HN 0.495 nan 8.280 nan 0.000 0.541 270 D N 0.604 121.013 120.400 0.016 0.000 2.149 270 D HA -0.101 4.541 4.640 0.003 0.000 0.198 270 D C 2.215 178.446 176.300 -0.114 0.000 0.990 270 D CA 1.327 55.343 54.000 0.027 0.000 0.839 270 D CB -0.408 40.559 40.800 0.279 0.000 0.948 270 D HN 0.462 nan 8.370 nan 0.000 0.460 271 A N 0.476 123.238 122.820 -0.097 0.000 2.070 271 A HA -0.182 4.140 4.320 0.003 0.000 0.220 271 A C 1.852 179.280 177.584 -0.260 0.000 1.159 271 A CA 1.161 53.123 52.037 -0.125 0.000 0.656 271 A CB -0.339 18.602 19.000 -0.097 0.000 0.800 271 A HN 0.169 nan 8.150 nan 0.000 0.453 272 K N -1.229 118.892 120.400 -0.466 0.000 2.486 272 K HA 0.040 4.361 4.320 0.003 0.000 0.194 272 K C 0.609 176.897 176.600 -0.519 0.000 1.033 272 K CA 0.501 56.468 56.287 -0.533 0.000 1.004 272 K CB -0.155 31.908 32.500 -0.729 0.000 0.798 272 K HN 0.471 nan 8.250 nan 0.000 0.495 273 F N 1.083 120.791 119.950 -0.404 0.000 2.699 273 F HA 0.058 4.587 4.527 0.003 0.000 0.298 273 F C 0.809 176.332 175.800 -0.462 0.000 1.154 273 F CA 0.214 57.870 58.000 -0.572 0.000 1.457 273 F CB -0.191 38.178 39.000 -1.051 0.000 1.106 273 F HN -0.119 nan 8.300 nan 0.000 0.585 274 I N 1.525 121.921 120.570 -0.290 0.000 2.291 274 I HA 0.113 4.285 4.170 0.003 0.000 0.290 274 I C -0.173 175.764 176.117 -0.299 0.000 1.050 274 I CA -1.049 59.954 61.300 -0.495 0.000 1.245 274 I CB 0.140 37.822 38.000 -0.531 0.000 1.405 274 I HN 0.022 nan 8.210 nan 0.000 0.478 275 D N 3.745 124.010 120.400 -0.226 0.000 2.400 275 D HA 0.001 4.642 4.640 0.003 0.000 0.238 275 D C 0.990 177.198 176.300 -0.154 0.000 1.157 275 D CA -0.314 53.600 54.000 -0.143 0.000 0.889 275 D CB 0.839 41.594 40.800 -0.075 0.000 1.199 275 D HN 0.375 nan 8.370 nan 0.000 0.436 276 S N 0.453 116.083 115.700 -0.118 0.000 2.387 276 S HA -0.161 4.311 4.470 0.003 0.000 0.230 276 S C 1.782 176.310 174.600 -0.121 0.000 1.035 276 S CA 0.771 58.907 58.200 -0.107 0.000 1.014 276 S CB -0.416 62.735 63.200 -0.082 0.000 0.836 276 S HN 0.478 nan 8.310 nan 0.000 0.466 277 L N 0.991 122.141 121.223 -0.122 0.000 2.027 277 L HA -0.128 4.214 4.340 0.003 0.000 0.206 277 L C 2.776 179.511 176.870 -0.225 0.000 1.074 277 L CA 1.253 56.012 54.840 -0.136 0.000 0.745 277 L CB -0.439 41.561 42.059 -0.099 0.000 0.898 277 L HN 0.336 nan 8.230 nan 0.000 0.433 278 Q N -0.648 118.981 119.800 -0.284 0.000 2.230 278 Q HA -0.219 4.123 4.340 0.003 0.000 0.202 278 Q C 1.986 177.489 176.000 -0.828 0.000 0.963 278 Q CA 1.072 56.545 55.803 -0.549 0.000 0.866 278 Q CB 0.154 28.645 28.738 -0.412 0.000 0.931 278 Q HN 0.325 nan 8.270 nan 0.000 0.452 279 E N 1.006 120.982 120.200 -0.372 0.000 2.112 279 E HA -0.125 4.226 4.350 0.003 0.000 0.190 279 E C 1.415 177.974 176.600 -0.068 0.000 0.979 279 E CA 1.075 57.411 56.400 -0.107 0.000 0.814 279 E CB -0.007 29.679 29.700 -0.024 0.000 0.762 279 E HN 0.208 nan 8.360 nan 0.000 0.460 280 N N 0.803 119.426 118.700 -0.128 0.000 2.244 280 N HA -0.150 4.592 4.740 0.003 0.000 0.183 280 N C 1.586 177.030 175.510 -0.111 0.000 1.016 280 N CA 1.136 54.131 53.050 -0.091 0.000 0.866 280 N CB -0.236 38.194 38.487 -0.096 0.000 0.980 280 N HN 0.431 nan 8.380 nan 0.000 0.430 281 E N 0.036 120.102 120.200 -0.223 0.000 2.031 281 E HA -0.158 4.194 4.350 0.003 0.000 0.193 281 E C 1.315 177.853 176.600 -0.104 0.000 0.994 281 E CA 1.044 57.305 56.400 -0.231 0.000 0.800 281 E CB -0.056 29.397 29.700 -0.412 0.000 0.752 281 E HN 0.154 nan 8.360 nan 0.000 0.447 282 F N 0.965 120.926 119.950 0.017 0.000 2.134 282 F HA -0.083 4.446 4.527 0.003 0.000 0.299 282 F C 2.634 178.486 175.800 0.086 0.000 1.097 282 F CA 1.265 59.298 58.000 0.054 0.000 1.264 282 F CB -0.965 38.191 39.000 0.260 0.000 1.001 282 F HN 0.035 nan 8.300 nan 0.000 0.479 283 R N 0.403 121.021 120.500 0.198 0.000 2.091 283 R HA -0.195 4.146 4.340 0.003 0.000 0.238 283 R C 2.241 178.532 176.300 -0.014 0.000 1.136 283 R CA 1.476 57.526 56.100 -0.084 0.000 0.959 283 R CB -0.643 29.590 30.300 -0.111 0.000 0.856 283 R HN 0.311 nan 8.270 nan 0.000 0.437 284 L N 0.042 121.259 121.223 -0.009 0.000 2.056 284 L HA -0.168 4.174 4.340 0.003 0.000 0.207 284 L C 2.017 178.890 176.870 0.005 0.000 1.078 284 L CA 1.737 56.569 54.840 -0.015 0.000 0.749 284 L CB -0.875 41.173 42.059 -0.019 0.000 0.901 284 L HN 0.220 nan 8.230 nan 0.000 0.433 285 Y N -0.783 119.436 120.300 -0.137 0.000 2.128 285 Y HA -0.339 4.213 4.550 0.003 0.000 0.284 285 Y C 2.226 177.976 175.900 -0.249 0.000 1.154 285 Y CA 2.255 60.218 58.100 -0.229 0.000 1.149 285 Y CB -0.522 37.728 38.460 -0.350 0.000 0.976 285 Y HN 0.298 nan 8.280 nan 0.000 0.505 286 Y N -1.830 118.545 120.300 0.125 0.000 2.373 286 Y HA -0.178 4.374 4.550 0.003 0.000 0.293 286 Y C 2.272 177.979 175.900 -0.321 0.000 1.129 286 Y CA 1.059 59.179 58.100 0.035 0.000 1.226 286 Y CB -1.297 37.318 38.460 0.259 0.000 1.000 286 Y HN 0.339 nan 8.280 nan 0.000 0.549 287 Y N 1.375 121.285 120.300 -0.650 0.000 2.181 287 Y HA -0.233 4.319 4.550 0.003 0.000 0.288 287 Y C 1.918 177.470 175.900 -0.579 0.000 1.146 287 Y CA 1.631 58.944 58.100 -1.310 0.000 1.164 287 Y CB -0.594 37.231 38.460 -1.059 0.000 0.982 287 Y HN 0.027 nan 8.280 nan 0.000 0.515 288 N N 0.346 118.759 118.700 -0.477 0.000 2.244 288 N HA -0.144 4.598 4.740 0.003 0.000 0.183 288 N C 1.628 176.924 175.510 -0.356 0.000 1.016 288 N CA 1.197 53.981 53.050 -0.444 0.000 0.866 288 N CB -0.186 38.124 38.487 -0.295 0.000 0.980 288 N HN 0.329 nan 8.380 nan 0.000 0.430 289 K N 0.446 120.684 120.400 -0.271 0.000 2.097 289 K HA -0.006 4.315 4.320 0.003 0.000 0.205 289 K C 1.799 178.391 176.600 -0.013 0.000 1.050 289 K CA 0.557 56.775 56.287 -0.115 0.000 0.938 289 K CB -0.515 32.013 32.500 0.046 0.000 0.718 289 K HN 0.150 nan 8.250 nan 0.000 0.442 290 F N 1.882 121.647 119.950 -0.307 0.000 2.234 290 F HA -0.073 4.456 4.527 0.003 0.000 0.299 290 F C 2.091 177.638 175.800 -0.422 0.000 1.087 290 F CA 0.931 58.716 58.000 -0.358 0.000 1.340 290 F CB -0.320 38.575 39.000 -0.175 0.000 1.031 290 F HN 0.001 nan 8.300 nan 0.000 0.500 291 K N -0.059 120.161 120.400 -0.300 0.000 2.057 291 K HA -0.163 4.159 4.320 0.003 0.000 0.207 291 K C 1.687 178.149 176.600 -0.230 0.000 1.049 291 K CA 1.572 57.665 56.287 -0.324 0.000 0.931 291 K CB -0.268 31.967 32.500 -0.441 0.000 0.714 291 K HN 0.142 nan 8.250 nan 0.000 0.440 292 D N 0.928 121.196 120.400 -0.220 0.000 2.144 292 D HA -0.120 4.522 4.640 0.003 0.000 0.199 292 D C 1.905 178.080 176.300 -0.209 0.000 0.984 292 D CA 1.013 54.913 54.000 -0.166 0.000 0.834 292 D CB -0.079 40.643 40.800 -0.129 0.000 0.955 292 D HN 0.211 nan 8.370 nan 0.000 0.465 293 I N 1.269 121.614 120.570 -0.375 0.000 2.252 293 I HA -0.227 3.945 4.170 0.003 0.000 0.245 293 I C 2.556 178.413 176.117 -0.433 0.000 1.102 293 I CA 0.874 61.771 61.300 -0.673 0.000 1.385 293 I CB -0.212 37.066 38.000 -1.203 0.000 1.064 293 I HN -0.089 nan 8.210 nan 0.000 0.414 294 A N -0.207 122.431 122.820 -0.303 0.000 1.933 294 A HA -0.239 4.082 4.320 0.003 0.000 0.218 294 A C 2.495 180.083 177.584 0.006 0.000 1.175 294 A CA 2.232 54.208 52.037 -0.102 0.000 0.628 294 A CB -0.762 18.212 19.000 -0.042 0.000 0.814 294 A HN 0.398 nan 8.150 nan 0.000 0.444 295 S N -1.001 114.671 115.700 -0.045 0.000 2.355 295 S HA -0.138 4.334 4.470 0.003 0.000 0.222 295 S C 2.069 176.687 174.600 0.030 0.000 1.031 295 S CA 2.160 60.357 58.200 -0.004 0.000 0.993 295 S CB -0.598 62.582 63.200 -0.034 0.000 0.859 295 S HN 0.612 nan 8.310 nan 0.000 0.453 296 T N 2.736 117.298 114.554 0.014 0.000 2.788 296 T HA 0.018 4.370 4.350 0.003 0.000 0.268 296 T C 1.704 176.488 174.700 0.141 0.000 1.044 296 T CA 1.328 63.479 62.100 0.084 0.000 1.139 296 T CB -0.350 68.591 68.868 0.121 0.000 0.867 296 T HN 0.314 nan 8.240 nan 0.000 0.454 297 L N 1.056 122.373 121.223 0.156 0.000 2.093 297 L HA -0.089 4.252 4.340 0.003 0.000 0.208 297 L C 2.545 179.560 176.870 0.240 0.000 1.085 297 L CA 0.882 55.869 54.840 0.244 0.000 0.755 297 L CB -0.546 41.685 42.059 0.287 0.000 0.904 297 L HN 0.223 nan 8.230 nan 0.000 0.435 298 N N 0.451 119.267 118.700 0.194 0.000 2.166 298 N HA -0.163 4.579 4.740 0.003 0.000 0.186 298 N C 1.672 177.227 175.510 0.075 0.000 1.019 298 N CA 1.216 54.334 53.050 0.113 0.000 0.856 298 N CB -0.122 38.408 38.487 0.072 0.000 0.993 298 N HN 0.361 nan 8.380 nan 0.000 0.426 299 K N 0.710 121.157 120.400 0.078 0.000 2.365 299 K HA 0.136 4.457 4.320 0.003 0.000 0.199 299 K C 0.531 177.173 176.600 0.070 0.000 1.045 299 K CA 0.021 56.345 56.287 0.062 0.000 0.962 299 K CB 0.135 32.669 32.500 0.058 0.000 0.759 299 K HN 0.087 nan 8.250 nan 0.000 0.469 300 A N 1.473 124.349 122.820 0.093 0.000 2.492 300 A HA 0.060 4.382 4.320 0.003 0.000 0.254 300 A C 0.520 178.150 177.584 0.076 0.000 1.091 300 A CA 0.267 52.360 52.037 0.093 0.000 0.768 300 A CB 0.366 19.438 19.000 0.119 0.000 1.028 300 A HN 0.029 nan 8.150 nan 0.000 0.498 301 K N 0.384 120.822 120.400 0.064 0.000 2.450 301 K HA 0.171 4.492 4.320 0.003 0.000 0.206 301 K C 0.144 176.775 176.600 0.052 0.000 1.148 301 K CA 0.949 57.267 56.287 0.051 0.000 1.014 301 K CB 0.669 33.193 32.500 0.040 0.000 0.966 301 K HN 0.835 nan 8.250 nan 0.000 0.566 302 S N -1.118 114.620 115.700 0.063 0.000 2.638 302 S HA 0.607 5.079 4.470 0.003 0.000 0.274 302 S C -1.123 173.530 174.600 0.089 0.000 1.157 302 S CA -0.940 57.299 58.200 0.066 0.000 0.826 302 S CB 1.569 64.804 63.200 0.058 0.000 1.139 302 S HN 0.047 nan 8.310 nan 0.000 0.474 303 I N 1.243 121.873 120.570 0.099 0.000 2.689 303 I HA 0.658 4.830 4.170 0.003 0.000 0.299 303 I C -1.463 174.752 176.117 0.163 0.000 1.059 303 I CA -1.218 60.174 61.300 0.152 0.000 1.055 303 I CB 1.998 40.081 38.000 0.138 0.000 1.243 303 I HN 0.643 nan 8.210 nan 0.000 0.425 304 V N 6.528 126.572 119.914 0.217 0.000 2.439 304 V HA 0.859 4.981 4.120 0.003 0.000 0.282 304 V C 0.526 176.727 176.094 0.179 0.000 1.039 304 V CA 0.458 62.845 62.300 0.145 0.000 0.913 304 V CB 0.311 32.180 31.823 0.076 0.000 0.983 304 V HN 1.114 nan 8.190 nan 0.000 0.460 305 G N 4.029 112.899 108.800 0.116 0.000 2.541 305 G HA2 0.037 3.998 3.960 0.003 0.000 0.686 305 G HA3 0.037 3.998 3.960 0.003 0.000 0.686 305 G C 0.036 175.005 174.900 0.115 0.000 1.286 305 G CA -0.025 45.144 45.100 0.115 0.000 0.894 305 G HN 1.355 nan 8.290 nan 0.000 0.575 306 T N -3.782 110.829 114.554 0.095 0.000 3.209 306 T HA 0.360 4.712 4.350 0.003 0.000 0.295 306 T C 1.966 176.702 174.700 0.060 0.000 0.977 306 T CA 1.408 63.549 62.100 0.068 0.000 0.922 306 T CB 0.175 69.068 68.868 0.042 0.000 1.152 306 T HN 1.713 nan 8.240 nan 0.000 0.527 307 T N 0.132 114.743 114.554 0.094 0.000 2.857 307 T HA 0.511 4.862 4.350 0.003 0.000 0.266 307 T C 0.911 175.629 174.700 0.029 0.000 1.048 307 T CA 0.553 62.697 62.100 0.073 0.000 1.139 307 T CB -0.183 68.760 68.868 0.126 0.000 0.874 307 T HN 0.707 nan 8.240 nan 0.000 0.455 308 A N 1.143 124.000 122.820 0.062 0.000 2.527 308 A HA 0.729 5.050 4.320 0.003 0.000 0.293 308 A C -0.003 177.591 177.584 0.017 0.000 1.117 308 A CA -0.567 51.461 52.037 -0.015 0.000 0.723 308 A CB 1.519 20.534 19.000 0.024 0.000 1.313 308 A HN 0.564 nan 8.150 nan 0.000 0.411 309 S N 0.113 115.822 115.700 0.016 0.000 2.632 309 S HA 0.401 4.873 4.470 0.003 0.000 0.271 309 S C 0.962 175.580 174.600 0.030 0.000 1.260 309 S CA -0.142 58.080 58.200 0.036 0.000 1.010 309 S CB 0.888 64.113 63.200 0.041 0.000 0.965 309 S HN 1.479 nan 8.310 nan 0.000 0.534 310 L N 0.931 122.170 121.223 0.028 0.000 2.042 310 L HA -0.056 4.285 4.340 0.003 0.000 0.210 310 L C 2.642 179.525 176.870 0.022 0.000 1.076 310 L CA 2.120 56.970 54.840 0.016 0.000 0.749 310 L CB -1.195 40.891 42.059 0.045 0.000 0.893 310 L HN 0.940 nan 8.230 nan 0.000 0.432 311 Q N -1.518 118.311 119.800 0.049 0.000 2.084 311 Q HA -0.280 4.062 4.340 0.003 0.000 0.202 311 Q C 2.152 178.178 176.000 0.044 0.000 0.978 311 Q CA 2.133 57.972 55.803 0.060 0.000 0.844 311 Q CB -0.688 28.087 28.738 0.063 0.000 0.898 311 Q HN 0.671 nan 8.270 nan 0.000 0.426 312 Y N -0.592 119.662 120.300 -0.076 0.000 2.145 312 Y HA -0.197 4.354 4.550 0.003 0.000 0.286 312 Y C 1.753 177.523 175.900 -0.216 0.000 1.145 312 Y CA 1.805 59.832 58.100 -0.122 0.000 1.148 312 Y CB -0.094 38.289 38.460 -0.128 0.000 0.981 312 Y HN 0.124 nan 8.280 nan 0.000 0.507 313 M N 0.396 119.822 119.600 -0.289 0.000 2.175 313 M HA -0.166 4.316 4.480 0.003 0.000 0.264 313 M C 1.912 177.972 176.300 -0.400 0.000 1.063 313 M CA 1.565 56.525 55.300 -0.567 0.000 1.119 313 M CB -0.998 31.184 32.600 -0.696 0.000 1.377 313 M HN 0.236 nan 8.290 nan 0.000 0.415 314 K N -0.101 120.225 120.400 -0.124 0.000 2.147 314 K HA -0.132 4.190 4.320 0.003 0.000 0.205 314 K C 1.860 178.423 176.600 -0.061 0.000 1.049 314 K CA 1.070 57.394 56.287 0.061 0.000 0.936 314 K CB -0.262 32.395 32.500 0.261 0.000 0.722 314 K HN 0.354 nan 8.250 nan 0.000 0.446 315 N N 1.129 119.745 118.700 -0.139 0.000 2.270 315 N HA -0.107 4.634 4.740 0.003 0.000 0.181 315 N C 1.680 176.987 175.510 -0.340 0.000 1.016 315 N CA 0.778 53.726 53.050 -0.169 0.000 0.870 315 N CB 0.179 38.574 38.487 -0.154 0.000 0.979 315 N HN -0.076 nan 8.380 nan 0.000 0.431 316 V N 0.792 120.347 119.914 -0.597 0.000 2.332 316 V HA -0.193 3.929 4.120 0.003 0.000 0.248 316 V C 1.761 177.499 176.094 -0.593 0.000 1.055 316 V CA 1.453 63.315 62.300 -0.730 0.000 1.038 316 V CB -0.720 30.457 31.823 -1.077 0.000 0.651 316 V HN 0.186 nan 8.190 nan 0.000 0.450 317 F N 0.104 119.919 119.950 -0.224 0.000 2.512 317 F HA 0.077 4.606 4.527 0.003 0.000 0.296 317 F C 2.212 177.920 175.800 -0.153 0.000 1.110 317 F CA 0.887 58.811 58.000 -0.127 0.000 1.446 317 F CB -0.499 38.545 39.000 0.073 0.000 1.092 317 F HN 0.070 nan 8.300 nan 0.000 0.554 318 K N 0.874 121.183 120.400 -0.152 0.000 2.097 318 K HA -0.157 4.165 4.320 0.003 0.000 0.205 318 K C 1.730 178.296 176.600 -0.056 0.000 1.050 318 K CA 1.556 57.710 56.287 -0.221 0.000 0.938 318 K CB -0.025 32.338 32.500 -0.228 0.000 0.718 318 K HN 0.267 nan 8.250 nan 0.000 0.442 319 E N 0.556 120.707 120.200 -0.081 0.000 2.072 319 E HA -0.184 4.168 4.350 0.003 0.000 0.190 319 E C 2.040 178.626 176.600 -0.022 0.000 0.982 319 E CA 0.985 57.358 56.400 -0.045 0.000 0.803 319 E CB 0.010 29.658 29.700 -0.086 0.000 0.755 319 E HN 0.252 nan 8.360 nan 0.000 0.453 320 K N 0.543 120.882 120.400 -0.102 0.000 2.009 320 K HA -0.179 4.143 4.320 0.003 0.000 0.210 320 K C 1.417 177.947 176.600 -0.117 0.000 1.049 320 K CA 1.483 57.667 56.287 -0.172 0.000 0.929 320 K CB -0.092 32.132 32.500 -0.460 0.000 0.714 320 K HN 0.128 nan 8.250 nan 0.000 0.440 321 Y N 0.528 120.884 120.300 0.094 0.000 2.466 321 Y HA 0.264 4.816 4.550 0.003 0.000 0.272 321 Y C 0.142 176.148 175.900 0.176 0.000 1.169 321 Y CA 0.029 58.179 58.100 0.083 0.000 1.285 321 Y CB 0.040 38.365 38.460 -0.225 0.000 1.078 321 Y HN 0.030 nan 8.280 nan 0.000 0.523 322 L N 0.163 121.515 121.223 0.215 0.000 3.660 322 L HA -0.292 4.050 4.340 0.003 0.000 0.440 322 L C -0.406 176.584 176.870 0.199 0.000 1.262 322 L CA 0.028 54.977 54.840 0.182 0.000 0.837 322 L CB -1.912 40.262 42.059 0.191 0.000 1.689 322 L HN 0.201 nan 8.230 nan 0.000 0.890 323 L N -0.856 120.458 121.223 0.153 0.000 2.475 323 L HA 0.355 4.697 4.340 0.003 0.000 0.253 323 L C 0.992 177.976 176.870 0.191 0.000 1.198 323 L CA 0.035 54.966 54.840 0.152 0.000 0.814 323 L CB 0.988 43.060 42.059 0.021 0.000 1.134 323 L HN 0.144 nan 8.230 nan 0.000 0.478 324 S N -0.137 115.701 115.700 0.230 0.000 2.501 324 S HA 0.334 4.806 4.470 0.003 0.000 0.301 324 S C -0.662 174.105 174.600 0.279 0.000 1.096 324 S CA -0.659 57.670 58.200 0.215 0.000 1.063 324 S CB 1.711 65.005 63.200 0.157 0.000 1.042 324 S HN 0.504 nan 8.310 nan 0.000 0.494 325 E N 2.180 122.504 120.200 0.206 0.000 2.155 325 E HA 0.274 4.626 4.350 0.003 0.000 0.264 325 E C -0.895 175.717 176.600 0.020 0.000 0.886 325 E CA -0.714 55.742 56.400 0.092 0.000 0.752 325 E CB 0.713 30.453 29.700 0.066 0.000 1.133 325 E HN 0.703 nan 8.360 nan 0.000 0.414 326 D N 1.897 122.287 120.400 -0.017 0.000 2.348 326 D HA -0.037 4.604 4.640 0.003 0.000 0.272 326 D C 1.374 177.654 176.300 -0.034 0.000 1.237 326 D CA 0.298 54.290 54.000 -0.013 0.000 1.042 326 D CB -0.118 40.676 40.800 -0.010 0.000 1.117 326 D HN 0.406 nan 8.370 nan 0.000 0.548 327 T N -3.583 110.956 114.554 -0.025 0.000 2.904 327 T HA -0.079 4.273 4.350 0.003 0.000 0.267 327 T C 1.630 176.305 174.700 -0.042 0.000 1.059 327 T CA 0.943 63.027 62.100 -0.026 0.000 1.137 327 T CB -0.662 68.197 68.868 -0.015 0.000 0.879 327 T HN 0.220 nan 8.240 nan 0.000 0.467 328 S N 0.553 116.221 115.700 -0.053 0.000 2.631 328 S HA 0.437 4.908 4.470 0.003 0.000 0.217 328 S C 1.744 176.279 174.600 -0.108 0.000 0.958 328 S CA 0.224 58.386 58.200 -0.063 0.000 0.920 328 S CB -0.415 62.755 63.200 -0.051 0.000 0.776 328 S HN 0.985 nan 8.310 nan 0.000 0.517 329 G N 2.131 110.845 108.800 -0.143 0.000 2.168 329 G HA2 -0.324 3.638 3.960 0.003 0.000 0.263 329 G HA3 -0.324 3.638 3.960 0.003 0.000 0.263 329 G C 0.089 174.731 174.900 -0.431 0.000 0.977 329 G CA 0.489 45.436 45.100 -0.255 0.000 0.659 329 G HN 0.531 nan 8.290 nan 0.000 0.533 330 K N 0.008 120.242 120.400 -0.278 0.000 2.298 330 K HA 0.528 4.849 4.320 0.003 0.000 0.280 330 K C -0.187 176.273 176.600 -0.233 0.000 1.032 330 K CA -0.620 55.521 56.287 -0.243 0.000 0.958 330 K CB 0.092 32.538 32.500 -0.091 0.000 0.978 330 K HN -0.042 nan 8.250 nan 0.000 0.472 331 F N 1.522 121.484 119.950 0.020 0.000 2.379 331 F HA 0.289 4.818 4.527 0.003 0.000 0.332 331 F C 0.620 176.427 175.800 0.012 0.000 1.096 331 F CA -0.200 57.815 58.000 0.024 0.000 1.105 331 F CB 1.692 40.709 39.000 0.028 0.000 1.189 331 F HN 0.594 nan 8.300 nan 0.000 0.515 332 S N 0.073 115.924 115.700 0.252 0.000 2.570 332 S HA 0.754 5.226 4.470 0.003 0.000 0.270 332 S C -1.559 173.124 174.600 0.138 0.000 1.149 332 S CA -1.007 57.274 58.200 0.135 0.000 0.837 332 S CB 1.346 64.608 63.200 0.103 0.000 1.124 332 S HN 0.304 nan 8.310 nan 0.000 0.465 333 V N 1.891 121.862 119.914 0.095 0.000 2.383 333 V HA 0.408 4.530 4.120 0.003 0.000 0.275 333 V C -0.177 176.055 176.094 0.230 0.000 1.036 333 V CA -0.342 62.053 62.300 0.158 0.000 0.889 333 V CB 0.963 32.814 31.823 0.046 0.000 0.985 333 V HN 1.000 nan 8.190 nan 0.000 0.459 334 D N 3.461 124.013 120.400 0.253 0.000 2.277 334 D HA 0.193 4.835 4.640 0.003 0.000 0.249 334 D C 1.065 177.525 176.300 0.266 0.000 1.134 334 D CA -0.266 53.865 54.000 0.219 0.000 0.863 334 D CB 1.204 42.108 40.800 0.173 0.000 1.143 334 D HN 0.519 nan 8.370 nan 0.000 0.458 335 K N 3.197 123.711 120.400 0.190 0.000 2.063 335 K HA -0.138 4.184 4.320 0.003 0.000 0.208 335 K C 1.691 178.368 176.600 0.129 0.000 1.048 335 K CA 1.091 57.438 56.287 0.100 0.000 0.928 335 K CB -0.007 32.447 32.500 -0.077 0.000 0.713 335 K HN 0.567 nan 8.250 nan 0.000 0.442 336 L N 0.686 121.966 121.223 0.094 0.000 2.046 336 L HA -0.210 4.132 4.340 0.003 0.000 0.208 336 L C 2.409 179.336 176.870 0.094 0.000 1.077 336 L CA 1.501 56.384 54.840 0.071 0.000 0.747 336 L CB -0.287 41.802 42.059 0.050 0.000 0.896 336 L HN 0.182 nan 8.230 nan 0.000 0.432 337 K N -0.791 119.693 120.400 0.140 0.000 2.097 337 K HA -0.175 4.146 4.320 0.003 0.000 0.205 337 K C 2.044 178.755 176.600 0.185 0.000 1.050 337 K CA 1.286 57.662 56.287 0.149 0.000 0.938 337 K CB -0.227 32.379 32.500 0.177 0.000 0.718 337 K HN 0.095 nan 8.250 nan 0.000 0.442 338 F N 2.893 122.928 119.950 0.142 0.000 2.075 338 F HA -0.212 4.317 4.527 0.003 0.000 0.297 338 F C 1.571 177.413 175.800 0.071 0.000 1.113 338 F CA 1.664 59.749 58.000 0.142 0.000 1.218 338 F CB -0.211 38.891 39.000 0.170 0.000 0.984 338 F HN -0.028 nan 8.300 nan 0.000 0.472 339 D N 0.499 120.904 120.400 0.009 0.000 2.123 339 D HA -0.219 4.423 4.640 0.003 0.000 0.196 339 D C 2.209 178.440 176.300 -0.115 0.000 0.992 339 D CA 1.473 55.421 54.000 -0.086 0.000 0.833 339 D CB -0.422 40.387 40.800 0.015 0.000 0.954 339 D HN 0.356 nan 8.370 nan 0.000 0.455 340 K N 0.048 120.405 120.400 -0.072 0.000 2.026 340 K HA -0.139 4.183 4.320 0.003 0.000 0.208 340 K C 2.068 178.585 176.600 -0.139 0.000 1.048 340 K CA 0.691 56.928 56.287 -0.083 0.000 0.929 340 K CB -0.172 32.306 32.500 -0.037 0.000 0.713 340 K HN 0.040 nan 8.250 nan 0.000 0.439 341 L N 0.516 121.657 121.223 -0.137 0.000 2.027 341 L HA -0.141 4.200 4.340 0.003 0.000 0.206 341 L C 2.173 178.880 176.870 -0.271 0.000 1.074 341 L CA 1.644 56.384 54.840 -0.167 0.000 0.745 341 L CB -0.863 41.175 42.059 -0.034 0.000 0.898 341 L HN 0.251 nan 8.230 nan 0.000 0.433 342 Y N 0.468 120.450 120.300 -0.531 0.000 2.165 342 Y HA -0.279 4.272 4.550 0.003 0.000 0.286 342 Y C 2.659 178.337 175.900 -0.369 0.000 1.155 342 Y CA 2.369 60.133 58.100 -0.561 0.000 1.164 342 Y CB -0.211 37.715 38.460 -0.890 0.000 0.978 342 Y HN 0.172 nan 8.280 nan 0.000 0.513 343 K N 0.178 120.436 120.400 -0.237 0.000 2.097 343 K HA -0.224 4.098 4.320 0.003 0.000 0.205 343 K C 2.133 178.518 176.600 -0.359 0.000 1.050 343 K CA 1.731 57.867 56.287 -0.253 0.000 0.938 343 K CB -0.446 31.967 32.500 -0.146 0.000 0.718 343 K HN 0.443 nan 8.250 nan 0.000 0.442 344 M N 1.230 120.593 119.600 -0.395 0.000 2.065 344 M HA -0.128 4.353 4.480 0.003 0.000 0.259 344 M C 1.939 177.730 176.300 -0.848 0.000 1.069 344 M CA 1.565 56.511 55.300 -0.590 0.000 1.110 344 M CB -0.392 31.900 32.600 -0.513 0.000 1.328 344 M HN 0.150 nan 8.290 nan 0.000 0.405 345 L N -0.891 119.969 121.223 -0.605 0.000 2.201 345 L HA -0.131 4.211 4.340 0.003 0.000 0.212 345 L C 2.146 178.909 176.870 -0.179 0.000 1.105 345 L CA 1.627 56.252 54.840 -0.359 0.000 0.775 345 L CB -1.045 40.864 42.059 -0.250 0.000 0.913 345 L HN 0.584 nan 8.230 nan 0.000 0.440 346 T N -5.387 108.940 114.554 -0.379 0.000 3.018 346 T HA 0.087 4.438 4.350 0.003 0.000 0.246 346 T C 1.513 176.075 174.700 -0.230 0.000 1.026 346 T CA 0.053 61.953 62.100 -0.334 0.000 1.081 346 T CB 0.262 68.743 68.868 -0.645 0.000 0.970 346 T HN 0.255 nan 8.240 nan 0.000 0.475 347 E N 0.209 120.249 120.200 -0.267 0.000 2.364 347 E HA 0.268 4.619 4.350 0.003 0.000 0.203 347 E C 1.651 178.128 176.600 -0.205 0.000 0.888 347 E CA -0.109 56.169 56.400 -0.203 0.000 0.989 347 E CB 0.422 30.011 29.700 -0.185 0.000 0.985 347 E HN 0.265 nan 8.360 nan 0.000 0.499 348 I N 0.643 121.032 120.570 -0.301 0.000 2.339 348 I HA -0.098 4.074 4.170 0.003 0.000 0.245 348 I C 0.507 176.513 176.117 -0.185 0.000 1.096 348 I CA 0.969 62.092 61.300 -0.295 0.000 1.408 348 I CB -0.518 37.226 38.000 -0.428 0.000 1.092 348 I HN 0.033 nan 8.210 nan 0.000 0.423 349 Y N 3.151 123.337 120.300 -0.190 0.000 2.627 349 Y HA 0.352 4.904 4.550 0.003 0.000 0.347 349 Y C 0.962 176.800 175.900 -0.103 0.000 1.099 349 Y CA -1.319 56.686 58.100 -0.158 0.000 1.408 349 Y CB -0.764 37.636 38.460 -0.101 0.000 1.247 349 Y HN 0.085 nan 8.280 nan 0.000 0.506 350 T N -2.393 112.180 114.554 0.033 0.000 2.896 350 T HA 0.301 4.653 4.350 0.003 0.000 0.297 350 T C 0.845 175.558 174.700 0.022 0.000 1.108 350 T CA -0.945 61.138 62.100 -0.027 0.000 1.004 350 T CB 2.269 71.070 68.868 -0.111 0.000 1.159 350 T HN 0.488 nan 8.240 nan 0.000 0.499 351 E N 0.538 120.689 120.200 -0.082 0.000 2.058 351 E HA -0.253 4.099 4.350 0.003 0.000 0.194 351 E C 1.327 177.814 176.600 -0.187 0.000 0.997 351 E CA 1.940 58.302 56.400 -0.062 0.000 0.801 351 E CB -0.191 29.448 29.700 -0.100 0.000 0.746 351 E HN 0.809 nan 8.360 nan 0.000 0.450 352 D N -0.095 120.011 120.400 -0.489 0.000 2.123 352 D HA -0.171 4.471 4.640 0.003 0.000 0.196 352 D C 1.744 177.959 176.300 -0.140 0.000 0.992 352 D CA 1.326 55.097 54.000 -0.382 0.000 0.833 352 D CB -0.093 40.467 40.800 -0.400 0.000 0.954 352 D HN 0.134 nan 8.370 nan 0.000 0.455 353 N N -0.752 117.872 118.700 -0.125 0.000 2.188 353 N HA -0.112 4.630 4.740 0.003 0.000 0.184 353 N C 1.532 176.993 175.510 -0.082 0.000 1.018 353 N CA 0.504 53.499 53.050 -0.091 0.000 0.858 353 N CB -0.390 37.999 38.487 -0.164 0.000 0.989 353 N HN 0.249 nan 8.380 nan 0.000 0.426 354 F N 0.864 120.750 119.950 -0.106 0.000 2.171 354 F HA -0.086 4.443 4.527 0.003 0.000 0.300 354 F C 2.304 178.051 175.800 -0.089 0.000 1.090 354 F CA 0.524 58.395 58.000 -0.215 0.000 1.293 354 F CB -0.496 38.392 39.000 -0.187 0.000 1.013 354 F HN -0.178 nan 8.300 nan 0.000 0.486 355 V N 0.128 120.159 119.914 0.194 0.000 2.332 355 V HA -0.324 3.797 4.120 0.003 0.000 0.248 355 V C 2.216 178.398 176.094 0.148 0.000 1.055 355 V CA 1.880 64.301 62.300 0.202 0.000 1.038 355 V CB -0.600 31.277 31.823 0.090 0.000 0.651 355 V HN 0.298 nan 8.190 nan 0.000 0.450 356 K N -0.828 119.614 120.400 0.070 0.000 2.097 356 K HA -0.134 4.188 4.320 0.003 0.000 0.206 356 K C 2.051 178.605 176.600 -0.076 0.000 1.049 356 K CA 1.575 57.857 56.287 -0.008 0.000 0.933 356 K CB -0.301 32.158 32.500 -0.069 0.000 0.717 356 K HN 0.379 nan 8.250 nan 0.000 0.442 357 F N -0.234 119.612 119.950 -0.174 0.000 2.206 357 F HA -0.058 4.471 4.527 0.003 0.000 0.298 357 F C 1.780 177.530 175.800 -0.085 0.000 1.090 357 F CA 0.968 58.835 58.000 -0.221 0.000 1.323 357 F CB -0.138 38.594 39.000 -0.445 0.000 1.028 357 F HN -0.094 nan 8.300 nan 0.000 0.492 358 F N -0.101 120.002 119.950 0.255 0.000 2.615 358 F HA 0.073 4.601 4.527 0.003 0.000 0.297 358 F C 0.984 176.883 175.800 0.166 0.000 1.124 358 F CA 0.156 58.272 58.000 0.194 0.000 1.451 358 F CB -0.630 38.486 39.000 0.193 0.000 1.103 358 F HN -0.255 nan 8.300 nan 0.000 0.569 359 K N 0.761 121.350 120.400 0.316 0.000 3.150 359 K HA -0.133 4.188 4.320 0.003 0.000 0.267 359 K C -0.506 176.362 176.600 0.446 0.000 1.028 359 K CA 0.723 57.188 56.287 0.297 0.000 0.753 359 K CB -2.138 30.491 32.500 0.215 0.000 1.288 359 K HN 0.270 nan 8.250 nan 0.000 0.473 360 V N -2.863 117.266 119.914 0.359 0.000 3.113 360 V HA 0.705 4.827 4.120 0.003 0.000 0.316 360 V C 0.319 176.292 176.094 -0.202 0.000 1.125 360 V CA -1.485 60.968 62.300 0.255 0.000 1.026 360 V CB 2.238 34.218 31.823 0.263 0.000 1.080 360 V HN 0.128 nan 8.190 nan 0.000 0.444 361 L N 2.719 123.586 121.223 -0.593 0.000 2.375 361 L HA 0.636 4.978 4.340 0.003 0.000 0.271 361 L C -0.101 176.702 176.870 -0.112 0.000 1.107 361 L CA 0.581 55.025 54.840 -0.660 0.000 0.806 361 L CB 0.847 42.380 42.059 -0.877 0.000 1.146 361 L HN 1.101 nan 8.230 nan 0.000 0.447 362 N N 1.441 119.980 118.700 -0.268 0.000 3.046 362 N HA 0.292 5.034 4.740 0.003 0.000 0.243 362 N C -1.401 173.668 175.510 -0.735 0.000 1.452 362 N CA -0.800 51.894 53.050 -0.594 0.000 0.882 362 N CB 1.837 40.224 38.487 -0.166 0.000 1.425 362 N HN 0.689 nan 8.380 nan 0.000 0.517 363 R N 1.230 121.251 120.500 -0.797 0.000 2.640 363 R HA 0.119 4.461 4.340 0.003 0.000 0.270 363 R C 0.329 176.616 176.300 -0.020 0.000 1.024 363 R CA -0.024 55.855 56.100 -0.368 0.000 1.085 363 R CB 0.517 30.678 30.300 -0.232 0.000 0.963 363 R HN 0.419 nan 8.270 nan 0.000 0.426 364 K N 0.600 121.004 120.400 0.008 0.000 2.400 364 K HA 0.031 4.353 4.320 0.003 0.000 0.194 364 K C 0.418 177.070 176.600 0.087 0.000 1.033 364 K CA 0.622 56.981 56.287 0.120 0.000 1.021 364 K CB 0.387 32.920 32.500 0.056 0.000 0.808 364 K HN 0.767 nan 8.250 nan 0.000 0.505 365 T N -2.007 112.396 114.554 -0.253 0.000 2.853 365 T HA 0.214 4.566 4.350 0.003 0.000 0.311 365 T C -0.450 173.774 174.700 -0.793 0.000 1.307 365 T CA -0.674 61.030 62.100 -0.661 0.000 1.019 365 T CB 0.876 69.603 68.868 -0.234 0.000 1.264 365 T HN 0.065 nan 8.240 nan 0.000 0.497 366 Y N 2.779 122.467 120.300 -1.019 0.000 2.457 366 Y HA 0.424 4.975 4.550 0.003 0.000 0.292 366 Y C 1.117 176.829 175.900 -0.313 0.000 1.125 366 Y CA 1.012 58.797 58.100 -0.525 0.000 1.254 366 Y CB 0.156 38.454 38.460 -0.269 0.000 1.012 366 Y HN 0.502 nan 8.280 nan 0.000 0.555 367 L N 3.311 124.387 121.223 -0.245 0.000 2.437 367 L HA 0.136 4.478 4.340 0.003 0.000 0.243 367 L C -0.310 176.304 176.870 -0.426 0.000 1.346 367 L CA -0.328 54.238 54.840 -0.456 0.000 1.233 367 L CB -1.201 40.559 42.059 -0.498 0.000 1.436 367 L HN 0.361 nan 8.230 nan 0.000 0.416 368 N N -0.037 118.434 118.700 -0.381 0.000 3.379 368 N HA 0.496 5.237 4.740 0.003 0.000 0.350 368 N C -1.079 174.047 175.510 -0.640 0.000 1.553 368 N CA -0.674 52.178 53.050 -0.329 0.000 0.712 368 N CB 1.072 39.459 38.487 -0.167 0.000 1.880 368 N HN -0.104 nan 8.380 nan 0.000 0.648 369 F N -0.101 119.758 119.950 -0.152 0.000 2.562 369 F HA 0.321 4.850 4.527 0.003 0.000 0.319 369 F C -0.446 175.305 175.800 -0.082 0.000 1.154 369 F CA -0.739 57.043 58.000 -0.363 0.000 0.931 369 F CB 1.515 40.074 39.000 -0.736 0.000 1.198 369 F HN 0.219 nan 8.300 nan 0.000 0.444 370 D N 2.651 123.199 120.400 0.246 0.000 2.423 370 D HA 0.124 4.766 4.640 0.003 0.000 0.238 370 D C 0.882 177.511 176.300 0.548 0.000 1.142 370 D CA 0.256 54.484 54.000 0.379 0.000 0.884 370 D CB 1.062 42.063 40.800 0.336 0.000 1.199 370 D HN 0.341 nan 8.370 nan 0.000 0.438 371 K N 0.536 121.205 120.400 0.448 0.000 2.287 371 K HA 0.430 4.752 4.320 0.003 0.000 0.199 371 K C 0.269 176.945 176.600 0.126 0.000 1.061 371 K CA 0.205 56.676 56.287 0.307 0.000 0.976 371 K CB 0.550 33.160 32.500 0.184 0.000 0.898 371 K HN 0.404 nan 8.250 nan 0.000 0.492 372 A N 0.072 122.926 122.820 0.057 0.000 2.540 372 A HA 0.537 4.859 4.320 0.003 0.000 0.291 372 A C -1.721 175.610 177.584 -0.421 0.000 1.083 372 A CA -0.550 51.152 52.037 -0.557 0.000 0.650 372 A CB 1.203 19.773 19.000 -0.716 0.000 1.292 372 A HN -0.116 nan 8.150 nan 0.000 0.435 373 V N 0.528 119.982 119.914 -0.766 0.000 2.540 373 V HA 0.847 4.969 4.120 0.003 0.000 0.302 373 V C -1.725 173.964 176.094 -0.675 0.000 1.035 373 V CA -0.701 61.283 62.300 -0.526 0.000 0.873 373 V CB 1.172 32.766 31.823 -0.383 0.000 0.992 373 V HN 0.752 nan 8.190 nan 0.000 0.428 374 F N 4.525 124.360 119.950 -0.191 0.000 2.522 374 F HA 0.678 5.207 4.527 0.003 0.000 0.324 374 F C 0.076 175.836 175.800 -0.067 0.000 1.077 374 F CA -0.838 57.107 58.000 -0.092 0.000 0.944 374 F CB 1.913 40.938 39.000 0.042 0.000 1.175 374 F HN 0.366 nan 8.300 nan 0.000 0.468 375 K N 3.431 123.885 120.400 0.091 0.000 2.172 375 K HA 0.723 5.044 4.320 0.003 0.000 0.276 375 K C -0.964 175.567 176.600 -0.114 0.000 1.013 375 K CA -0.295 55.886 56.287 -0.176 0.000 0.913 375 K CB 0.591 32.971 32.500 -0.200 0.000 1.055 375 K HN 0.637 nan 8.250 nan 0.000 0.461 376 I N -0.594 119.846 120.570 -0.217 0.000 3.264 376 I HA 0.639 4.811 4.170 0.003 0.000 0.315 376 I C -1.249 174.757 176.117 -0.186 0.000 1.154 376 I CA -1.132 60.066 61.300 -0.169 0.000 0.962 376 I CB 2.428 40.413 38.000 -0.025 0.000 1.265 376 I HN 0.502 nan 8.210 nan 0.000 0.463 377 N N 2.000 120.614 118.700 -0.143 0.000 2.621 377 N HA 0.381 5.123 4.740 0.003 0.000 0.271 377 N C -0.271 175.170 175.510 -0.116 0.000 1.181 377 N CA -0.730 52.245 53.050 -0.126 0.000 0.805 377 N CB 1.167 39.595 38.487 -0.099 0.000 1.351 377 N HN 0.840 nan 8.380 nan 0.000 0.539 378 I N 0.097 120.546 120.570 -0.203 0.000 3.684 378 I HA 0.146 4.318 4.170 0.003 0.000 0.304 378 I C 0.498 176.525 176.117 -0.150 0.000 1.278 378 I CA -0.029 61.088 61.300 -0.306 0.000 1.272 378 I CB 0.203 37.688 38.000 -0.858 0.000 1.029 378 I HN 0.067 nan 8.210 nan 0.000 0.458 379 V N 1.786 121.641 119.914 -0.098 0.000 2.307 379 V HA -0.027 4.095 4.120 0.003 0.000 0.245 379 V C -1.177 174.914 176.094 -0.006 0.000 1.045 379 V CA 1.217 63.490 62.300 -0.044 0.000 1.024 379 V CB -1.774 30.028 31.823 -0.034 0.000 0.651 379 V HN 0.409 nan 8.190 nan 0.000 0.449 380 P HA 0.104 nan 4.420 nan 0.000 0.271 380 P C 0.434 177.756 177.300 0.038 0.000 1.220 380 P CA 0.250 63.359 63.100 0.016 0.000 0.768 380 P CB 0.369 32.074 31.700 0.008 0.000 0.848 381 K N 1.910 122.334 120.400 0.041 0.000 2.280 381 K HA -0.090 4.232 4.320 0.003 0.000 0.202 381 K C 1.442 178.073 176.600 0.052 0.000 1.047 381 K CA 1.303 57.622 56.287 0.052 0.000 0.942 381 K CB -0.379 32.152 32.500 0.051 0.000 0.739 381 K HN 0.384 nan 8.250 nan 0.000 0.457 382 V N -1.360 118.580 119.914 0.043 0.000 3.217 382 V HA -0.060 4.062 4.120 0.003 0.000 0.264 382 V C 1.036 177.163 176.094 0.056 0.000 1.135 382 V CA 1.282 63.607 62.300 0.041 0.000 1.142 382 V CB -0.331 31.509 31.823 0.028 0.000 0.754 382 V HN 0.177 nan 8.190 nan 0.000 0.484 383 N N -1.093 117.649 118.700 0.071 0.000 2.510 383 N HA 0.227 4.969 4.740 0.003 0.000 0.186 383 N C -0.267 175.364 175.510 0.202 0.000 1.051 383 N CA 0.565 53.684 53.050 0.115 0.000 0.877 383 N CB 0.567 39.099 38.487 0.076 0.000 1.183 383 N HN 0.722 nan 8.380 nan 0.000 0.443 384 Y N -0.055 120.210 120.300 -0.058 0.000 2.521 384 Y HA 0.398 4.949 4.550 0.003 0.000 0.332 384 Y C -1.268 174.561 175.900 -0.120 0.000 1.121 384 Y CA -0.887 57.111 58.100 -0.170 0.000 1.037 384 Y CB 1.292 39.522 38.460 -0.382 0.000 1.330 384 Y HN -0.034 nan 8.280 nan 0.000 0.452 385 T N 2.353 116.724 114.554 -0.306 0.000 2.916 385 T HA 0.437 4.788 4.350 0.003 0.000 0.292 385 T C 0.815 175.330 174.700 -0.308 0.000 1.055 385 T CA -0.769 61.237 62.100 -0.155 0.000 1.009 385 T CB 1.479 70.334 68.868 -0.021 0.000 1.118 385 T HN 0.664 nan 8.240 nan 0.000 0.497 386 I N -0.085 120.320 120.570 -0.276 0.000 2.208 386 I HA -0.186 3.986 4.170 0.003 0.000 0.245 386 I C 1.786 177.617 176.117 -0.477 0.000 1.097 386 I CA 1.720 62.764 61.300 -0.427 0.000 1.363 386 I CB -0.370 37.220 38.000 -0.682 0.000 1.051 386 I HN 0.680 nan 8.210 nan 0.000 0.413 387 Y N -0.053 120.223 120.300 -0.040 0.000 2.314 387 Y HA -0.088 4.464 4.550 0.003 0.000 0.294 387 Y C 1.784 177.660 175.900 -0.039 0.000 1.119 387 Y CA 0.680 58.773 58.100 -0.010 0.000 1.179 387 Y CB -0.197 38.265 38.460 0.003 0.000 1.025 387 Y HN 0.150 nan 8.280 nan 0.000 0.541 388 D N -1.465 118.931 120.400 -0.007 0.000 2.500 388 D HA 0.234 4.875 4.640 0.003 0.000 0.217 388 D C 1.512 177.664 176.300 -0.248 0.000 1.159 388 D CA 0.854 54.824 54.000 -0.051 0.000 0.828 388 D CB 0.604 41.409 40.800 0.009 0.000 1.039 388 D HN 0.309 nan 8.370 nan 0.000 0.512 389 G N 1.690 110.094 108.800 -0.660 0.000 2.611 389 G HA2 -0.392 3.570 3.960 0.003 0.000 0.301 389 G HA3 -0.392 3.570 3.960 0.003 0.000 0.301 389 G C 0.723 175.066 174.900 -0.929 0.000 1.233 389 G CA 0.315 44.585 45.100 -1.383 0.000 0.993 389 G HN 0.212 nan 8.290 nan 0.000 0.553 390 F N 1.916 121.751 119.950 -0.193 0.000 2.456 390 F HA 0.193 4.721 4.527 0.003 0.000 0.298 390 F C 1.900 177.738 175.800 0.063 0.000 1.104 390 F CA 0.947 58.993 58.000 0.076 0.000 1.435 390 F CB -0.029 39.133 39.000 0.271 0.000 1.078 390 F HN 0.141 nan 8.300 nan 0.000 0.546 391 N N 2.233 121.069 118.700 0.227 0.000 3.245 391 N HA 0.113 4.855 4.740 0.003 0.000 0.296 391 N C -0.406 175.158 175.510 0.090 0.000 1.254 391 N CA 0.110 53.265 53.050 0.175 0.000 1.190 391 N CB -0.168 38.439 38.487 0.199 0.000 1.460 391 N HN 0.190 nan 8.380 nan 0.000 0.538 392 L N 1.700 122.972 121.223 0.081 0.000 2.584 392 L HA -0.009 4.332 4.340 0.003 0.000 0.272 392 L C 1.454 178.349 176.870 0.042 0.000 1.195 392 L CA -0.094 54.776 54.840 0.050 0.000 0.920 392 L CB 0.045 42.136 42.059 0.054 0.000 1.173 392 L HN 0.260 nan 8.230 nan 0.000 0.489 393 R N 3.916 124.436 120.500 0.033 0.000 2.734 393 R HA 0.052 4.394 4.340 0.003 0.000 0.266 393 R C 0.139 176.448 176.300 0.015 0.000 1.044 393 R CA -0.503 55.609 56.100 0.020 0.000 1.128 393 R CB 0.092 30.401 30.300 0.014 0.000 1.010 393 R HN 0.719 nan 8.270 nan 0.000 0.461 394 N N -0.621 118.084 118.700 0.008 0.000 2.725 394 N HA -0.188 4.553 4.740 0.003 0.000 0.249 394 N C -0.746 174.771 175.510 0.011 0.000 1.103 394 N CA 1.840 54.894 53.050 0.005 0.000 0.707 394 N CB -1.377 37.111 38.487 0.002 0.000 1.043 394 N HN 0.958 nan 8.380 nan 0.000 0.553 395 T N -3.834 110.729 114.554 0.016 0.000 2.812 395 T HA 0.383 4.735 4.350 0.003 0.000 0.294 395 T C 1.131 175.843 174.700 0.020 0.000 1.159 395 T CA -0.408 61.704 62.100 0.020 0.000 1.008 395 T CB 1.218 70.104 68.868 0.030 0.000 1.289 395 T HN 0.031 nan 8.240 nan 0.000 0.514 396 N N 0.445 119.158 118.700 0.021 0.000 2.573 396 N HA -0.034 4.708 4.740 0.003 0.000 0.187 396 N C 1.241 176.770 175.510 0.032 0.000 1.107 396 N CA 0.568 53.631 53.050 0.021 0.000 0.918 396 N CB -0.435 38.062 38.487 0.017 0.000 0.966 396 N HN 0.690 nan 8.380 nan 0.000 0.448 397 L N -0.445 120.805 121.223 0.045 0.000 2.607 397 L HA 0.306 4.648 4.340 0.003 0.000 0.228 397 L C 2.386 179.299 176.870 0.071 0.000 1.123 397 L CA 0.133 55.017 54.840 0.072 0.000 0.890 397 L CB -0.092 42.025 42.059 0.097 0.000 1.103 397 L HN 0.089 nan 8.230 nan 0.000 0.468 398 A N 0.875 123.720 122.820 0.040 0.000 1.898 398 A HA 0.157 4.478 4.320 0.003 0.000 0.216 398 A C 1.437 179.012 177.584 -0.015 0.000 1.181 398 A CA 1.287 53.337 52.037 0.023 0.000 0.620 398 A CB -0.243 18.762 19.000 0.009 0.000 0.819 398 A HN 0.333 nan 8.150 nan 0.000 0.442 399 A N -1.852 120.949 122.820 -0.032 0.000 2.269 399 A HA 0.536 4.857 4.320 0.003 0.000 0.319 399 A C 0.511 178.023 177.584 -0.120 0.000 1.110 399 A CA -0.021 51.957 52.037 -0.097 0.000 0.847 399 A CB -0.099 18.858 19.000 -0.072 0.000 1.161 399 A HN 0.624 nan 8.150 nan 0.000 0.497 400 N N -0.817 117.720 118.700 -0.272 0.000 2.693 400 N HA -0.233 4.509 4.740 0.003 0.000 0.249 400 N C -0.721 174.749 175.510 -0.066 0.000 1.119 400 N CA 0.779 53.678 53.050 -0.251 0.000 0.717 400 N CB -1.555 36.922 38.487 -0.017 0.000 1.071 400 N HN 0.817 nan 8.380 nan 0.000 0.555 401 F N -2.864 117.170 119.950 0.140 0.000 3.093 401 F HA -0.296 4.232 4.527 0.003 0.000 0.287 401 F C 1.260 177.217 175.800 0.262 0.000 0.882 401 F CA 0.482 58.603 58.000 0.202 0.000 1.063 401 F CB -2.112 36.995 39.000 0.179 0.000 1.097 401 F HN 0.297 nan 8.300 nan 0.000 0.604 402 N N 0.680 119.536 118.700 0.259 0.000 2.272 402 N HA -0.119 4.623 4.740 0.003 0.000 0.185 402 N C 2.171 177.779 175.510 0.164 0.000 1.014 402 N CA 1.364 54.523 53.050 0.182 0.000 0.870 402 N CB -0.482 38.063 38.487 0.097 0.000 0.975 402 N HN 0.637 nan 8.380 nan 0.000 0.433 403 G N 0.351 109.285 108.800 0.224 0.000 2.443 403 G HA2 -0.208 3.753 3.960 0.003 0.000 0.219 403 G HA3 -0.208 3.753 3.960 0.003 0.000 0.219 403 G C 1.358 176.400 174.900 0.237 0.000 1.131 403 G CA 0.294 45.546 45.100 0.254 0.000 0.775 403 G HN 0.380 nan 8.290 nan 0.000 0.547 404 Q N -0.193 119.771 119.800 0.273 0.000 2.425 404 Q HA 0.065 4.406 4.340 0.003 0.000 0.204 404 Q C 0.513 176.407 176.000 -0.176 0.000 0.933 404 Q CA -0.387 55.499 55.803 0.138 0.000 0.939 404 Q CB 0.214 29.192 28.738 0.401 0.000 1.044 404 Q HN 0.278 nan 8.270 nan 0.000 0.513 405 N N 1.605 120.192 118.700 -0.187 0.000 2.399 405 N HA -0.039 4.703 4.740 0.003 0.000 0.259 405 N C 0.768 175.935 175.510 -0.573 0.000 1.160 405 N CA 0.357 53.007 53.050 -0.667 0.000 0.946 405 N CB 1.136 39.385 38.487 -0.397 0.000 1.156 405 N HN 0.143 nan 8.380 nan 0.000 0.489 406 T N 0.544 114.598 114.554 -0.834 0.000 3.051 406 T HA -0.040 4.312 4.350 0.003 0.000 0.269 406 T C 1.084 175.566 174.700 -0.363 0.000 1.127 406 T CA 1.045 62.678 62.100 -0.778 0.000 1.107 406 T CB 0.053 68.235 68.868 -1.144 0.000 0.898 406 T HN 0.531 nan 8.240 nan 0.000 0.517 407 E N 0.382 120.378 120.200 -0.340 0.000 2.140 407 E HA 0.200 4.551 4.350 0.003 0.000 0.191 407 E C 2.018 178.537 176.600 -0.134 0.000 0.973 407 E CA 0.531 56.810 56.400 -0.200 0.000 0.829 407 E CB -0.003 29.576 29.700 -0.202 0.000 0.781 407 E HN 0.515 nan 8.360 nan 0.000 0.466 408 I N 1.119 121.602 120.570 -0.146 0.000 2.277 408 I HA -0.137 4.034 4.170 0.003 0.000 0.243 408 I C 1.457 177.552 176.117 -0.037 0.000 1.094 408 I CA 0.638 61.894 61.300 -0.074 0.000 1.393 408 I CB 0.084 38.050 38.000 -0.057 0.000 1.078 408 I HN -0.020 nan 8.210 nan 0.000 0.417 409 N N 1.722 120.407 118.700 -0.025 0.000 2.758 409 N HA -0.023 4.719 4.740 0.003 0.000 0.293 409 N C 0.995 176.550 175.510 0.074 0.000 1.273 409 N CA -0.113 52.959 53.050 0.037 0.000 1.022 409 N CB -0.462 38.086 38.487 0.100 0.000 1.334 409 N HN 0.276 nan 8.380 nan 0.000 0.519 410 N N 0.747 119.459 118.700 0.019 0.000 2.272 410 N HA -0.231 4.510 4.740 0.003 0.000 0.185 410 N C 1.432 176.947 175.510 0.009 0.000 1.014 410 N CA 1.104 54.172 53.050 0.030 0.000 0.870 410 N CB -0.379 38.102 38.487 -0.011 0.000 0.975 410 N HN 0.587 nan 8.380 nan 0.000 0.433 411 M N -1.226 118.356 119.600 -0.030 0.000 2.549 411 M HA 0.095 4.576 4.480 0.003 0.000 0.260 411 M C 0.386 176.600 176.300 -0.143 0.000 1.076 411 M CA 1.382 56.645 55.300 -0.061 0.000 1.090 411 M CB -0.454 32.119 32.600 -0.045 0.000 1.418 411 M HN -0.097 nan 8.290 nan 0.000 0.486 412 N N -0.516 118.017 118.700 -0.278 0.000 2.236 412 N HA 0.272 5.014 4.740 0.003 0.000 0.196 412 N C -1.204 173.673 175.510 -1.055 0.000 1.114 412 N CA 0.053 52.723 53.050 -0.634 0.000 0.859 412 N CB 0.509 38.505 38.487 -0.818 0.000 0.982 412 N HN 0.210 nan 8.380 nan 0.000 0.493 413 F N -0.904 118.927 119.950 -0.198 0.000 2.569 413 F HA 0.422 4.951 4.527 0.003 0.000 0.312 413 F C -0.313 175.462 175.800 -0.042 0.000 1.109 413 F CA -0.927 56.945 58.000 -0.212 0.000 0.919 413 F CB 2.068 40.719 39.000 -0.580 0.000 1.211 413 F HN -0.354 nan 8.300 nan 0.000 0.446 414 T N 2.382 117.078 114.554 0.236 0.000 2.864 414 T HA 0.217 4.568 4.350 0.003 0.000 0.299 414 T C -0.537 174.296 174.700 0.222 0.000 1.011 414 T CA -0.839 61.362 62.100 0.169 0.000 0.975 414 T CB 0.930 69.826 68.868 0.047 0.000 0.962 414 T HN 0.487 nan 8.240 nan 0.000 0.448 415 K N 4.101 124.619 120.400 0.197 0.000 2.383 415 K HA 0.249 4.571 4.320 0.003 0.000 0.286 415 K C 0.593 177.062 176.600 -0.218 0.000 1.051 415 K CA -0.191 56.000 56.287 -0.160 0.000 0.974 415 K CB 0.304 32.667 32.500 -0.228 0.000 0.968 415 K HN 0.557 nan 8.250 nan 0.000 0.475 416 L N 3.247 124.260 121.223 -0.351 0.000 2.357 416 L HA 0.178 4.519 4.340 0.003 0.000 0.211 416 L C 0.620 177.301 176.870 -0.315 0.000 1.075 416 L CA 0.298 54.951 54.840 -0.313 0.000 0.830 416 L CB 0.085 41.829 42.059 -0.524 0.000 0.996 416 L HN 0.585 nan 8.230 nan 0.000 0.467 417 K N -0.089 120.016 120.400 -0.491 0.000 2.572 417 K HA 0.270 4.591 4.320 0.003 0.000 0.263 417 K C -1.440 174.701 176.600 -0.766 0.000 0.932 417 K CA -0.603 55.392 56.287 -0.487 0.000 0.838 417 K CB 1.842 34.122 32.500 -0.367 0.000 1.366 417 K HN -0.177 nan 8.250 nan 0.000 0.425 418 N N 3.049 121.426 118.700 -0.538 0.000 2.456 418 N HA 0.312 5.054 4.740 0.003 0.000 0.288 418 N C -0.184 175.079 175.510 -0.412 0.000 1.059 418 N CA -0.179 52.583 53.050 -0.480 0.000 0.946 418 N CB 0.693 39.039 38.487 -0.234 0.000 1.150 418 N HN 0.423 nan 8.380 nan 0.000 0.479 419 F N -0.471 119.442 119.950 -0.063 0.000 2.694 419 F HA 0.149 4.678 4.527 0.003 0.000 0.292 419 F C 1.320 177.120 175.800 0.001 0.000 1.121 419 F CA -0.062 57.880 58.000 -0.097 0.000 1.352 419 F CB -0.414 38.553 39.000 -0.056 0.000 1.107 419 F HN 0.169 nan 8.300 nan 0.000 0.597 420 T N 0.721 115.426 114.554 0.251 0.000 2.908 420 T HA 0.342 4.694 4.350 0.003 0.000 0.301 420 T C 1.280 176.048 174.700 0.113 0.000 1.019 420 T CA 1.251 63.483 62.100 0.220 0.000 1.152 420 T CB 0.111 69.041 68.868 0.104 0.000 0.966 420 T HN 0.637 nan 8.240 nan 0.000 0.540 421 G N 2.613 111.486 108.800 0.121 0.000 2.176 421 G HA2 -0.217 3.744 3.960 0.003 0.000 0.253 421 G HA3 -0.217 3.744 3.960 0.003 0.000 0.253 421 G C 0.532 175.447 174.900 0.026 0.000 0.979 421 G CA 0.090 45.214 45.100 0.040 0.000 0.641 421 G HN 0.689 nan 8.290 nan 0.000 0.530 422 L N -0.580 120.648 121.223 0.008 0.000 2.857 422 L HA 0.488 4.830 4.340 0.003 0.000 0.249 422 L C 0.836 177.577 176.870 -0.215 0.000 1.172 422 L CA -0.524 54.249 54.840 -0.112 0.000 0.980 422 L CB -0.032 41.941 42.059 -0.143 0.000 1.299 422 L HN 0.106 nan 8.230 nan 0.000 0.535 423 F N 0.000 119.900 119.950 -0.084 0.000 2.286 423 F HA 0.000 4.529 4.527 0.003 0.000 0.279 423 F CA 0.000 57.941 58.000 -0.099 0.000 1.383 423 F CB 0.000 38.890 39.000 -0.184 0.000 1.145 423 F HN 0.000 nan 8.300 nan 0.000 0.574