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 3dse_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 FTFGFEEXXX DATA SEQUENCE XXXXXXXGAG KFATDPAVTL AHELIHAGHR LYGIAINPNR VFKXXXXXXX DATA SEQUENCE XXXXXEVSFE ELRTFGGHDA KFIDSLQENE FRLYYYNKFK DIASTLNKAK DATA SEQUENCE SIVGTTASLQ YMKNVFKEKY LLSEDTSGKF SVDKLKFDKL YKMLTEIYTE DATA SEQUENCE DNFVKFFKVL NRKTYLNFDK AVFKINIVPK VNYTIYDGFN LRNTNLAANF DATA SEQUENCE NGQNTEINNM NFTKLK 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 0.000 177.090 177.300 -0.351 0.000 1.155 2 P CA 0.000 62.889 63.100 -0.351 0.000 0.800 2 P CB 0.000 31.306 31.700 -0.657 0.000 0.726 3 F N 1.987 121.313 119.950 -1.039 0.000 2.500 3 F HA 0.199 4.730 4.527 0.007 0.000 0.409 3 F C -0.201 175.464 175.800 -0.225 0.000 0.982 3 F CA -0.018 57.568 58.000 -0.691 0.000 1.163 3 F CB -0.114 38.466 39.000 -0.699 0.000 0.942 3 F HN -0.062 nan 8.300 nan 0.000 0.535 4 V N 8.071 127.863 119.914 -0.203 0.000 2.293 4 V HA 0.142 4.263 4.120 0.001 0.000 0.275 4 V C 0.658 176.480 176.094 -0.453 0.000 1.021 4 V CA -0.546 61.603 62.300 -0.252 0.000 0.815 4 V CB 1.047 32.781 31.823 -0.149 0.000 1.025 4 V HN 0.743 nan 8.190 nan 0.000 0.448 5 N N 2.905 121.261 118.700 -0.574 0.000 2.515 5 N HA 0.066 4.807 4.740 0.001 0.000 0.185 5 N C 0.146 175.384 175.510 -0.453 0.000 1.109 5 N CA 0.398 53.066 53.050 -0.635 0.000 0.903 5 N CB 0.337 38.457 38.487 -0.612 0.000 0.969 5 N HN 0.552 nan 8.380 nan 0.000 0.450 6 K N 0.728 120.829 120.400 -0.499 0.000 2.292 6 K HA 0.255 4.575 4.320 0.001 0.000 0.257 6 K C -0.925 175.258 176.600 -0.696 0.000 0.940 6 K CA -0.609 55.297 56.287 -0.635 0.000 0.811 6 K CB 2.002 33.973 32.500 -0.883 0.000 1.120 6 K HN -0.168 nan 8.250 nan 0.000 0.428 7 Q N 2.840 122.361 119.800 -0.465 0.000 2.472 7 Q HA 0.212 4.553 4.340 0.001 0.000 0.227 7 Q C -1.271 174.574 176.000 -0.258 0.000 1.156 7 Q CA -0.198 55.431 55.803 -0.291 0.000 0.924 7 Q CB 0.014 28.660 28.738 -0.152 0.000 1.354 7 Q HN 0.303 nan 8.270 nan 0.000 0.525 8 F N 1.775 121.678 119.950 -0.077 0.000 2.471 8 F HA 0.239 4.756 4.527 -0.017 0.000 0.353 8 F C 0.772 176.514 175.800 -0.097 0.000 1.113 8 F CA -0.173 57.782 58.000 -0.075 0.000 1.262 8 F CB 0.601 39.517 39.000 -0.140 0.000 1.146 8 F HN 0.376 nan 8.300 nan 0.000 0.578 9 N N 2.006 120.810 118.700 0.174 0.000 2.417 9 N HA 0.052 4.792 4.740 0.001 0.000 0.300 9 N C 0.563 176.149 175.510 0.126 0.000 1.102 9 N CA -0.594 52.521 53.050 0.108 0.000 0.886 9 N CB 1.089 39.639 38.487 0.105 0.000 1.203 9 N HN 0.656 nan 8.380 nan 0.000 0.496 10 Y N 2.138 122.428 120.300 -0.016 0.000 2.207 10 Y HA -0.127 4.430 4.550 0.013 0.000 0.287 10 Y C 1.460 177.507 175.900 0.246 0.000 1.156 10 Y CA 1.829 59.971 58.100 0.069 0.000 1.182 10 Y CB 0.237 38.719 38.460 0.038 0.000 0.979 10 Y HN 0.445 nan 8.280 nan 0.000 0.521 11 K N 0.412 120.914 120.400 0.169 0.000 2.487 11 K HA -0.013 4.307 4.320 0.001 0.000 0.192 11 K C -0.216 176.426 176.600 0.069 0.000 1.027 11 K CA 0.117 56.460 56.287 0.094 0.000 1.054 11 K CB -0.077 32.503 32.500 0.133 0.000 0.824 11 K HN 0.214 nan 8.250 nan 0.000 0.510 12 D N 2.946 123.416 120.400 0.117 0.000 2.472 12 D HA -0.004 4.636 4.640 0.001 0.000 0.237 12 D C -2.211 174.122 176.300 0.055 0.000 1.141 12 D CA -1.265 52.807 54.000 0.120 0.000 0.875 12 D CB 0.387 41.322 40.800 0.225 0.000 1.192 12 D HN 0.059 nan 8.370 nan 0.000 0.450 13 P HA -0.009 nan 4.420 nan 0.000 0.269 13 P C -0.189 177.103 177.300 -0.014 0.000 1.209 13 P CA -0.341 62.767 63.100 0.014 0.000 0.776 13 P CB 0.593 32.304 31.700 0.020 0.000 0.876 14 V N 3.202 123.099 119.914 -0.028 0.000 2.843 14 V HA -0.024 4.097 4.120 0.001 0.000 0.305 14 V C 1.490 177.566 176.094 -0.030 0.000 1.065 14 V CA 0.713 62.980 62.300 -0.056 0.000 1.116 14 V CB 0.025 31.852 31.823 0.007 0.000 0.968 14 V HN 0.785 nan 8.190 nan 0.000 0.487 15 N N 1.163 119.839 118.700 -0.040 0.000 2.082 15 N HA 0.223 4.964 4.740 0.001 0.000 0.228 15 N C 0.992 176.491 175.510 -0.018 0.000 1.341 15 N CA 0.426 53.464 53.050 -0.021 0.000 0.873 15 N CB 0.798 39.280 38.487 -0.009 0.000 1.137 15 N HN 0.943 nan 8.380 nan 0.000 0.505 16 G N -0.450 108.337 108.800 -0.021 0.000 2.196 16 G HA2 -0.321 3.639 3.960 0.001 0.000 0.268 16 G HA3 -0.321 3.639 3.960 0.001 0.000 0.268 16 G C 0.552 175.470 174.900 0.030 0.000 0.975 16 G CA 1.006 46.103 45.100 -0.003 0.000 0.648 16 G HN 0.297 nan 8.290 nan 0.000 0.538 17 V N 0.399 120.325 119.914 0.020 0.000 3.097 17 V HA 0.200 4.321 4.120 0.001 0.000 0.223 17 V C 1.914 178.003 176.094 -0.008 0.000 1.199 17 V CA 1.828 64.146 62.300 0.030 0.000 1.260 17 V CB 0.163 31.984 31.823 -0.002 0.000 1.155 17 V HN 0.434 nan 8.190 nan 0.000 0.509 18 D N -0.629 119.716 120.400 -0.091 0.000 2.433 18 D HA 0.203 4.844 4.640 0.001 0.000 0.211 18 D C 0.234 176.323 176.300 -0.353 0.000 1.114 18 D CA 0.234 54.077 54.000 -0.262 0.000 0.837 18 D CB 0.413 41.157 40.800 -0.093 0.000 0.984 18 D HN 0.427 nan 8.370 nan 0.000 0.505 19 I N 0.887 121.313 120.570 -0.240 0.000 2.468 19 I HA 0.668 4.838 4.170 0.001 0.000 0.284 19 I C -0.878 175.062 176.117 -0.295 0.000 1.038 19 I CA -0.817 60.224 61.300 -0.432 0.000 1.083 19 I CB 1.871 39.665 38.000 -0.343 0.000 1.223 19 I HN 0.052 nan 8.210 nan 0.000 0.443 20 A N 4.932 127.555 122.820 -0.328 0.000 2.606 20 A HA 0.741 5.062 4.320 0.001 0.000 0.293 20 A C -1.980 175.430 177.584 -0.291 0.000 1.082 20 A CA -0.472 51.467 52.037 -0.165 0.000 0.685 20 A CB 1.202 20.214 19.000 0.021 0.000 1.284 20 A HN 0.495 nan 8.150 nan 0.000 0.408 21 Y N 0.852 121.068 120.300 -0.140 0.000 2.313 21 Y HA 0.566 5.111 4.550 -0.009 0.000 0.332 21 Y C 0.686 176.533 175.900 -0.088 0.000 1.071 21 Y CA 0.327 58.359 58.100 -0.114 0.000 1.169 21 Y CB 1.180 39.582 38.460 -0.097 0.000 1.192 21 Y HN 0.691 nan 8.280 nan 0.000 0.487 22 I N -0.254 120.328 120.570 0.022 0.000 3.042 22 I HA 0.724 4.894 4.170 0.001 0.000 0.310 22 I C -1.499 174.616 176.117 -0.003 0.000 1.117 22 I CA -1.356 59.938 61.300 -0.010 0.000 1.003 22 I CB 2.726 40.600 38.000 -0.210 0.000 1.228 22 I HN 0.356 nan 8.210 nan 0.000 0.443 23 K N 3.337 123.725 120.400 -0.021 0.000 2.316 23 K HA 0.650 4.971 4.320 0.001 0.000 0.251 23 K C -1.201 175.295 176.600 -0.173 0.000 0.934 23 K CA -0.669 55.536 56.287 -0.137 0.000 0.802 23 K CB 2.665 35.035 32.500 -0.216 0.000 1.171 23 K HN 0.517 nan 8.250 nan 0.000 0.426 24 I N 3.976 124.435 120.570 -0.186 0.000 2.385 24 I HA 0.159 4.329 4.170 0.001 0.000 0.294 24 I C -1.522 174.465 176.117 -0.216 0.000 0.988 24 I CA -2.411 58.812 61.300 -0.128 0.000 1.265 24 I CB 1.504 39.471 38.000 -0.056 0.000 1.388 24 I HN 0.446 nan 8.210 nan 0.000 0.480 25 P HA -0.226 nan 4.420 nan 0.000 0.218 25 P C 0.085 177.068 177.300 -0.528 0.000 1.152 25 P CA 1.140 63.967 63.100 -0.454 0.000 0.857 25 P CB -0.181 31.155 31.700 -0.606 0.000 0.787 26 N N 0.080 118.363 118.700 -0.696 0.000 1.920 26 N HA -0.041 4.700 4.740 0.001 0.000 0.307 26 N C 0.039 175.466 175.510 -0.138 0.000 1.305 26 N CA 0.385 53.266 53.050 -0.281 0.000 0.800 26 N CB 0.068 38.651 38.487 0.161 0.000 1.035 26 N HN 0.070 nan 8.380 nan 0.000 0.498 27 A N 3.283 126.045 122.820 -0.097 0.000 2.433 27 A HA 0.513 4.833 4.320 0.001 0.000 0.250 27 A C 1.060 178.627 177.584 -0.027 0.000 1.113 27 A CA 0.382 52.377 52.037 -0.070 0.000 0.794 27 A CB -0.824 18.148 19.000 -0.047 0.000 1.067 27 A HN 1.802 nan 8.150 nan 0.000 0.510 28 G N -1.305 107.477 108.800 -0.030 0.000 2.692 28 G HA2 0.092 4.052 3.960 0.001 0.000 0.686 28 G HA3 0.092 4.052 3.960 0.001 0.000 0.686 28 G C -0.585 174.304 174.900 -0.019 0.000 1.243 28 G CA -0.073 45.021 45.100 -0.009 0.000 0.782 28 G HN 0.976 nan 8.290 nan 0.000 0.625 29 Q N 0.889 120.683 119.800 -0.011 0.000 3.150 29 Q HA 0.427 4.767 4.340 0.001 0.000 0.297 29 Q C 1.380 177.389 176.000 0.014 0.000 1.382 29 Q CA 0.004 55.796 55.803 -0.018 0.000 1.059 29 Q CB 0.054 28.782 28.738 -0.017 0.000 1.559 29 Q HN 0.742 nan 8.270 nan 0.000 0.548 30 M N -0.612 119.008 119.600 0.033 0.000 2.250 30 M HA 0.105 4.585 4.480 0.001 0.000 0.325 30 M C 0.317 176.656 176.300 0.064 0.000 1.084 30 M CA -0.449 54.908 55.300 0.096 0.000 1.161 30 M CB 0.598 33.283 32.600 0.143 0.000 1.481 30 M HN 0.188 nan 8.290 nan 0.000 0.449 31 Q N 2.810 122.675 119.800 0.108 0.000 2.364 31 Q HA 0.342 4.682 4.340 0.001 0.000 0.267 31 Q C -2.752 173.293 176.000 0.074 0.000 0.999 31 Q CA -1.376 54.481 55.803 0.090 0.000 0.886 31 Q CB -0.055 28.751 28.738 0.113 0.000 1.243 31 Q HN 0.511 nan 8.270 nan 0.000 0.415 32 P HA 0.056 nan 4.420 nan 0.000 0.271 32 P C -0.422 177.007 177.300 0.214 0.000 1.218 32 P CA -0.172 63.006 63.100 0.130 0.000 0.780 32 P CB 0.867 32.687 31.700 0.201 0.000 0.901 33 V N -0.637 119.343 119.914 0.110 0.000 2.769 33 V HA 0.513 4.633 4.120 0.001 0.000 0.312 33 V C 0.042 176.042 176.094 -0.155 0.000 1.061 33 V CA -1.382 60.964 62.300 0.076 0.000 0.931 33 V CB 1.794 33.582 31.823 -0.058 0.000 1.010 33 V HN 0.369 nan 8.190 nan 0.000 0.433 34 K N 2.116 122.277 120.400 -0.398 0.000 2.368 34 K HA 0.681 5.001 4.320 0.001 0.000 0.282 34 K C -0.160 176.210 176.600 -0.385 0.000 1.035 34 K CA 0.375 56.159 56.287 -0.838 0.000 0.973 34 K CB 0.807 32.761 32.500 -0.911 0.000 0.957 34 K HN 1.205 nan 8.250 nan 0.000 0.474 35 A N 3.853 126.383 122.820 -0.483 0.000 2.515 35 A HA 0.747 5.067 4.320 0.001 0.000 0.296 35 A C -1.665 175.657 177.584 -0.437 0.000 1.094 35 A CA -0.779 51.174 52.037 -0.140 0.000 0.718 35 A CB 0.804 19.869 19.000 0.108 0.000 1.307 35 A HN 0.579 nan 8.150 nan 0.000 0.408 36 F N 0.543 120.472 119.950 -0.035 0.000 2.507 36 F HA 0.468 4.994 4.527 -0.003 0.000 0.328 36 F C 0.306 175.746 175.800 -0.600 0.000 1.136 36 F CA -0.504 57.191 58.000 -0.509 0.000 0.930 36 F CB 2.334 40.889 39.000 -0.743 0.000 1.166 36 F HN 0.550 nan 8.300 nan 0.000 0.436 37 K N 4.955 124.788 120.400 -0.946 0.000 2.250 37 K HA 0.334 4.654 4.320 0.001 0.000 0.285 37 K C 0.913 177.244 176.600 -0.448 0.000 1.097 37 K CA -0.139 55.405 56.287 -1.237 0.000 0.913 37 K CB 0.292 31.730 32.500 -1.771 0.000 1.179 37 K HN 0.866 nan 8.250 nan 0.000 0.462 38 I N 0.357 120.765 120.570 -0.271 0.000 3.226 38 I HA 0.164 4.334 4.170 0.001 0.000 0.277 38 I C 0.564 176.620 176.117 -0.101 0.000 1.243 38 I CA 0.017 61.290 61.300 -0.046 0.000 1.459 38 I CB -0.013 37.920 38.000 -0.112 0.000 1.093 38 I HN 0.507 nan 8.210 nan 0.000 0.453 39 H N 1.222 120.120 119.070 -0.287 0.000 3.014 39 H HA 0.322 4.879 4.556 0.002 0.000 0.337 39 H C -0.916 174.294 175.328 -0.197 0.000 1.320 39 H CA -0.778 55.130 56.048 -0.232 0.000 1.128 39 H CB 1.558 31.179 29.762 -0.235 0.000 1.862 39 H HN -0.025 nan 8.280 nan 0.000 0.536 40 N N 2.831 121.336 118.700 -0.325 0.000 2.219 40 N HA -0.095 4.645 4.740 0.001 0.000 0.263 40 N C 0.509 176.078 175.510 0.099 0.000 1.269 40 N CA 0.929 53.928 53.050 -0.085 0.000 0.831 40 N CB 0.296 38.732 38.487 -0.085 0.000 1.059 40 N HN 0.521 nan 8.380 nan 0.000 0.475 41 K N -0.428 120.034 120.400 0.102 0.000 3.529 41 K HA -0.205 4.116 4.320 0.001 0.000 0.313 41 K C -0.362 176.354 176.600 0.193 0.000 1.316 41 K CA 0.968 57.358 56.287 0.172 0.000 0.988 41 K CB -1.651 30.930 32.500 0.134 0.000 1.252 41 K HN 0.606 nan 8.250 nan 0.000 0.438 42 I N 0.150 120.783 120.570 0.105 0.000 2.447 42 I HA 0.356 4.527 4.170 0.001 0.000 0.287 42 I C -0.387 175.713 176.117 -0.029 0.000 1.023 42 I CA -0.746 60.592 61.300 0.064 0.000 1.083 42 I CB 1.104 39.060 38.000 -0.073 0.000 1.245 42 I HN -0.090 nan 8.210 nan 0.000 0.434 43 W N 5.060 126.333 121.300 -0.044 0.000 2.719 43 W HA 0.701 5.359 4.660 -0.003 0.000 0.352 43 W C -0.842 175.696 176.519 0.031 0.000 1.085 43 W CA -0.745 56.588 57.345 -0.019 0.000 1.187 43 W CB 1.627 31.073 29.460 -0.023 0.000 1.417 43 W HN -0.033 nan 8.180 nan 0.000 0.557 44 V N 3.872 123.974 119.914 0.313 0.000 2.487 44 V HA 0.455 4.575 4.120 0.001 0.000 0.298 44 V C -0.408 175.925 176.094 0.398 0.000 1.028 44 V CA -0.964 61.533 62.300 0.329 0.000 0.860 44 V CB 1.451 33.433 31.823 0.266 0.000 0.991 44 V HN 0.356 nan 8.190 nan 0.000 0.427 45 I N 6.528 127.316 120.570 0.362 0.000 2.405 45 I HA 0.331 4.502 4.170 0.001 0.000 0.280 45 I C -2.363 173.878 176.117 0.207 0.000 1.027 45 I CA -1.821 59.654 61.300 0.292 0.000 1.161 45 I CB 2.221 40.357 38.000 0.227 0.000 1.300 45 I HN 0.436 nan 8.210 nan 0.000 0.463 46 P HA 0.152 nan 4.420 nan 0.000 0.226 46 P C -0.661 176.513 177.300 -0.209 0.000 1.783 46 P CA 0.274 63.263 63.100 -0.186 0.000 0.980 46 P CB 0.028 31.724 31.700 -0.006 0.000 1.967 47 E N 1.091 121.217 120.200 -0.123 0.000 2.367 47 E HA 0.336 4.686 4.350 0.001 0.000 0.273 47 E C 0.016 176.600 176.600 -0.027 0.000 0.903 47 E CA -0.974 55.414 56.400 -0.020 0.000 0.764 47 E CB 1.805 31.643 29.700 0.230 0.000 1.252 47 E HN 0.090 nan 8.360 nan 0.000 0.446 48 R N 1.282 121.751 120.500 -0.051 0.000 2.570 48 R HA 0.035 4.375 4.340 0.001 0.000 0.277 48 R C -0.024 176.272 176.300 -0.007 0.000 1.039 48 R CA -0.160 55.925 56.100 -0.024 0.000 1.065 48 R CB -0.045 30.227 30.300 -0.045 0.000 0.964 48 R HN 0.418 nan 8.270 nan 0.000 0.428 49 D N 2.052 122.473 120.400 0.035 0.000 2.416 49 D HA -0.010 4.630 4.640 0.001 0.000 0.240 49 D C 0.453 176.643 176.300 -0.184 0.000 1.250 49 D CA 0.073 54.091 54.000 0.031 0.000 0.967 49 D CB 0.368 41.238 40.800 0.117 0.000 1.059 49 D HN 0.512 nan 8.370 nan 0.000 0.512 50 T N 0.177 114.366 114.554 -0.608 0.000 3.134 50 T HA 0.148 4.499 4.350 0.001 0.000 0.260 50 T C 1.015 175.374 174.700 -0.568 0.000 1.027 50 T CA -0.290 61.457 62.100 -0.588 0.000 0.913 50 T CB -0.377 68.108 68.868 -0.639 0.000 1.046 50 T HN 0.183 nan 8.240 nan 0.000 0.553 51 F N 1.662 121.615 119.950 0.006 0.000 2.553 51 F HA 0.188 4.717 4.527 0.003 0.000 0.282 51 F C 2.746 178.555 175.800 0.014 0.000 1.089 51 F CA 0.534 58.542 58.000 0.013 0.000 1.411 51 F CB -0.682 38.330 39.000 0.019 0.000 1.125 51 F HN 0.243 nan 8.300 nan 0.000 0.610 52 T N -2.104 112.494 114.554 0.074 0.000 2.951 52 T HA -0.034 4.316 4.350 0.001 0.000 0.268 52 T C 0.713 175.352 174.700 -0.101 0.000 1.073 52 T CA 0.821 62.823 62.100 -0.163 0.000 1.134 52 T CB -0.292 68.302 68.868 -0.456 0.000 0.884 52 T HN 0.050 nan 8.240 nan 0.000 0.479 53 N N 1.761 120.439 118.700 -0.036 0.000 2.448 53 N HA 0.338 5.078 4.740 0.001 0.000 0.279 53 N C -2.265 173.250 175.510 0.007 0.000 1.025 53 N CA -2.521 50.521 53.050 -0.013 0.000 0.898 53 N CB 2.366 40.835 38.487 -0.031 0.000 1.303 53 N HN -0.093 nan 8.380 nan 0.000 0.495 54 P HA -0.081 nan 4.420 nan 0.000 0.222 54 P C 0.166 177.468 177.300 0.004 0.000 1.147 54 P CA 1.165 64.278 63.100 0.022 0.000 0.790 54 P CB 0.575 32.295 31.700 0.032 0.000 0.780 55 E N -0.184 120.017 120.200 0.002 0.000 2.479 55 E HA 0.029 4.379 4.350 0.001 0.000 0.193 55 E C 0.140 176.736 176.600 -0.007 0.000 1.049 55 E CA 0.131 56.531 56.400 -0.002 0.000 0.870 55 E CB 0.151 29.852 29.700 0.003 0.000 0.944 55 E HN 0.472 nan 8.360 nan 0.000 0.492 56 E N -0.063 120.128 120.200 -0.014 0.000 3.898 56 E HA 0.169 4.519 4.350 0.001 0.000 0.219 56 E C 0.298 176.869 176.600 -0.048 0.000 1.207 56 E CA -0.255 56.134 56.400 -0.019 0.000 1.240 56 E CB 1.288 30.982 29.700 -0.011 0.000 1.239 56 E HN 0.123 nan 8.360 nan 0.000 0.422 57 G N 0.934 109.702 108.800 -0.053 0.000 3.159 57 G HA2 -0.002 3.958 3.960 0.001 0.000 0.232 57 G HA3 -0.002 3.958 3.960 0.001 0.000 0.232 57 G C 0.005 174.855 174.900 -0.083 0.000 1.116 57 G CA -0.024 45.022 45.100 -0.090 0.000 0.767 57 G HN 0.208 nan 8.290 nan 0.000 0.547 58 D N -0.565 119.805 120.400 -0.050 0.000 2.575 58 D HA 0.437 5.077 4.640 0.001 0.000 0.236 58 D C 0.989 177.282 176.300 -0.011 0.000 1.075 58 D CA -0.681 53.297 54.000 -0.036 0.000 0.860 58 D CB 1.845 42.628 40.800 -0.028 0.000 1.475 58 D HN -0.119 nan 8.370 nan 0.000 0.474 59 L N 1.657 122.879 121.223 -0.003 0.000 2.640 59 L HA 0.276 4.616 4.340 0.001 0.000 0.230 59 L C 0.532 177.440 176.870 0.063 0.000 1.123 59 L CA -0.296 54.566 54.840 0.037 0.000 0.900 59 L CB -0.337 41.736 42.059 0.024 0.000 1.146 59 L HN 0.308 nan 8.230 nan 0.000 0.484 60 N N 1.834 120.540 118.700 0.010 0.000 2.508 60 N HA 0.162 4.903 4.740 0.001 0.000 0.264 60 N C -2.317 173.123 175.510 -0.115 0.000 1.216 60 N CA -1.016 52.013 53.050 -0.035 0.000 0.943 60 N CB 0.374 38.828 38.487 -0.055 0.000 1.113 60 N HN -0.131 nan 8.380 nan 0.000 0.447 61 P HA 0.134 nan 4.420 nan 0.000 0.267 61 P C -2.164 174.873 177.300 -0.438 0.000 1.209 61 P CA -0.678 61.980 63.100 -0.736 0.000 0.763 61 P CB -0.109 31.189 31.700 -0.670 0.000 0.816 62 P HA 0.165 nan 4.420 nan 0.000 0.274 62 P C -2.016 175.163 177.300 -0.202 0.000 1.237 62 P CA -1.549 61.420 63.100 -0.217 0.000 0.793 62 P CB -0.045 31.567 31.700 -0.147 0.000 0.977 63 P HA -0.121 nan 4.420 nan 0.000 0.218 63 P C 0.699 177.942 177.300 -0.094 0.000 1.148 63 P CA 1.581 64.619 63.100 -0.103 0.000 0.822 63 P CB 0.110 31.768 31.700 -0.070 0.000 0.784 64 E N -0.929 119.220 120.200 -0.085 0.000 2.423 64 E HA 0.295 4.646 4.350 0.001 0.000 0.198 64 E C 0.355 176.919 176.600 -0.061 0.000 1.038 64 E CA -0.395 55.968 56.400 -0.061 0.000 1.011 64 E CB -0.225 29.452 29.700 -0.039 0.000 1.118 64 E HN 0.112 nan 8.360 nan 0.000 0.451 65 A N 1.678 124.429 122.820 -0.114 0.000 2.520 65 A HA 0.021 4.341 4.320 0.001 0.000 0.235 65 A C 0.693 178.276 177.584 -0.002 0.000 1.065 65 A CA 0.041 52.019 52.037 -0.099 0.000 0.764 65 A CB 0.438 19.230 19.000 -0.347 0.000 1.002 65 A HN -0.088 nan 8.150 nan 0.000 0.502 66 K N 1.735 122.179 120.400 0.073 0.000 2.319 66 K HA 0.137 4.457 4.320 0.001 0.000 0.265 66 K C 0.400 177.055 176.600 0.092 0.000 1.000 66 K CA 0.019 56.345 56.287 0.065 0.000 0.943 66 K CB 0.416 32.951 32.500 0.058 0.000 0.950 66 K HN 0.766 nan 8.250 nan 0.000 0.485 67 Q N 0.514 120.346 119.800 0.054 0.000 2.199 67 Q HA 0.265 4.605 4.340 0.001 0.000 0.232 67 Q C 0.054 176.089 176.000 0.057 0.000 0.969 67 Q CA -0.929 54.909 55.803 0.059 0.000 0.925 67 Q CB 0.673 29.430 28.738 0.031 0.000 1.198 67 Q HN 0.212 nan 8.270 nan 0.000 0.494 68 V N 2.862 122.817 119.914 0.068 0.000 2.788 68 V HA -0.034 4.086 4.120 0.001 0.000 0.307 68 V C -1.503 174.591 176.094 0.000 0.000 1.069 68 V CA -0.287 62.038 62.300 0.041 0.000 1.173 68 V CB 0.068 31.921 31.823 0.050 0.000 0.925 68 V HN 0.744 nan 8.190 nan 0.000 0.492 69 P HA 0.188 nan 4.420 nan 0.000 0.266 69 P C 0.966 178.243 177.300 -0.038 0.000 1.381 69 P CA -0.007 63.067 63.100 -0.043 0.000 0.940 69 P CB 0.509 32.165 31.700 -0.073 0.000 1.435 70 V N -1.188 118.708 119.914 -0.031 0.000 2.323 70 V HA -0.059 4.061 4.120 0.001 0.000 0.244 70 V C 1.138 177.197 176.094 -0.059 0.000 1.041 70 V CA 1.567 63.835 62.300 -0.054 0.000 1.025 70 V CB -0.490 31.314 31.823 -0.032 0.000 0.656 70 V HN 0.145 nan 8.190 nan 0.000 0.451 71 S N -2.364 113.327 115.700 -0.015 0.000 2.632 71 S HA 0.734 5.204 4.470 0.001 0.000 0.289 71 S C -1.609 172.986 174.600 -0.008 0.000 1.115 71 S CA -0.334 57.829 58.200 -0.061 0.000 0.889 71 S CB 2.476 65.680 63.200 0.007 0.000 1.116 71 S HN 0.308 nan 8.310 nan 0.000 0.486 72 Y N 0.941 121.024 120.300 -0.361 0.000 2.441 72 Y HA 0.601 5.151 4.550 -0.000 0.000 0.334 72 Y C -2.329 173.293 175.900 -0.464 0.000 1.061 72 Y CA -0.843 57.081 58.100 -0.294 0.000 1.032 72 Y CB 0.896 39.157 38.460 -0.332 0.000 1.266 72 Y HN 0.683 nan 8.280 nan 0.000 0.441 73 Y N 4.065 123.842 120.300 -0.871 0.000 2.409 73 Y HA 0.534 5.084 4.550 0.001 0.000 0.343 73 Y C -0.828 174.646 175.900 -0.710 0.000 0.973 73 Y CA -0.951 56.790 58.100 -0.598 0.000 1.064 73 Y CB 2.037 40.313 38.460 -0.306 0.000 1.207 73 Y HN 0.574 nan 8.280 nan 0.000 0.452 74 D N 0.495 120.757 120.400 -0.230 0.000 2.333 74 D HA 0.080 4.721 4.640 0.001 0.000 0.225 74 D C 0.292 176.626 176.300 0.057 0.000 1.345 74 D CA -0.190 53.766 54.000 -0.073 0.000 0.971 74 D CB 0.974 41.780 40.800 0.010 0.000 1.451 74 D HN 0.457 nan 8.370 nan 0.000 0.561 75 S N 1.210 116.937 115.700 0.046 0.000 2.500 75 S HA -0.160 4.311 4.470 0.001 0.000 0.239 75 S C 1.548 176.183 174.600 0.058 0.000 0.989 75 S CA 1.566 59.796 58.200 0.050 0.000 0.951 75 S CB -0.433 62.781 63.200 0.024 0.000 0.759 75 S HN 0.523 nan 8.310 nan 0.000 0.523 76 T N -2.838 111.766 114.554 0.083 0.000 3.040 76 T HA 0.198 4.548 4.350 0.001 0.000 0.250 76 T C 0.347 175.115 174.700 0.113 0.000 1.058 76 T CA -0.618 61.527 62.100 0.076 0.000 0.988 76 T CB -0.660 68.250 68.868 0.071 0.000 0.993 76 T HN 0.407 nan 8.240 nan 0.000 0.519 77 Y N 3.069 123.411 120.300 0.071 0.000 2.620 77 Y HA 0.294 4.846 4.550 0.002 0.000 0.330 77 Y C 0.861 176.798 175.900 0.062 0.000 1.186 77 Y CA -1.508 56.660 58.100 0.113 0.000 1.467 77 Y CB -0.074 38.507 38.460 0.201 0.000 1.262 77 Y HN 0.251 nan 8.280 nan 0.000 0.550 78 L N 4.596 125.374 121.223 -0.741 0.000 3.608 78 L HA -0.306 4.034 4.340 0.001 0.000 0.422 78 L C 0.766 177.440 176.870 -0.328 0.000 1.260 78 L CA 1.077 55.500 54.840 -0.695 0.000 0.889 78 L CB -1.611 39.877 42.059 -0.952 0.000 1.821 78 L HN 0.868 nan 8.230 nan 0.000 0.884 79 S N -3.574 112.015 115.700 -0.185 0.000 2.523 79 S HA 0.140 4.610 4.470 0.001 0.000 0.217 79 S C 0.700 175.253 174.600 -0.078 0.000 0.996 79 S CA 0.343 58.484 58.200 -0.098 0.000 0.921 79 S CB 0.719 63.895 63.200 -0.039 0.000 0.829 79 S HN 0.566 nan 8.310 nan 0.000 0.495 80 T N -0.856 113.636 114.554 -0.103 0.000 2.918 80 T HA 0.497 4.847 4.350 0.001 0.000 0.286 80 T C 0.024 174.642 174.700 -0.138 0.000 1.026 80 T CA -0.568 61.489 62.100 -0.073 0.000 1.031 80 T CB 1.469 70.317 68.868 -0.035 0.000 1.046 80 T HN -0.196 nan 8.240 nan 0.000 0.479 81 D N 1.197 121.550 120.400 -0.078 0.000 2.133 81 D HA -0.123 4.517 4.640 0.001 0.000 0.195 81 D C 1.719 177.947 176.300 -0.120 0.000 0.997 81 D CA 1.312 55.252 54.000 -0.100 0.000 0.840 81 D CB -0.212 40.655 40.800 0.112 0.000 0.947 81 D HN 0.523 nan 8.370 nan 0.000 0.452 82 N N 0.736 119.408 118.700 -0.048 0.000 2.142 82 N HA -0.108 4.633 4.740 0.001 0.000 0.186 82 N C 1.634 177.112 175.510 -0.055 0.000 1.023 82 N CA 0.684 53.718 53.050 -0.026 0.000 0.852 82 N CB -0.196 38.291 38.487 0.001 0.000 0.998 82 N HN 0.403 nan 8.380 nan 0.000 0.424 83 E N 0.659 120.810 120.200 -0.083 0.000 2.077 83 E HA -0.109 4.241 4.350 0.001 0.000 0.193 83 E C 1.672 178.203 176.600 -0.117 0.000 0.989 83 E CA 0.955 57.309 56.400 -0.076 0.000 0.800 83 E CB 0.016 29.649 29.700 -0.111 0.000 0.746 83 E HN 0.382 nan 8.360 nan 0.000 0.452 84 K N 0.600 120.833 120.400 -0.279 0.000 2.097 84 K HA -0.155 4.165 4.320 0.001 0.000 0.205 84 K C 1.851 178.322 176.600 -0.214 0.000 1.050 84 K CA 1.405 57.449 56.287 -0.405 0.000 0.938 84 K CB -0.068 31.829 32.500 -1.004 0.000 0.718 84 K HN 0.050 nan 8.250 nan 0.000 0.442 85 D N 1.049 121.357 120.400 -0.153 0.000 2.097 85 D HA -0.178 4.462 4.640 0.001 0.000 0.195 85 D C 1.785 178.096 176.300 0.018 0.000 0.989 85 D CA 1.236 55.245 54.000 0.015 0.000 0.827 85 D CB -0.050 40.788 40.800 0.063 0.000 0.966 85 D HN 0.030 nan 8.370 nan 0.000 0.456 86 N N -1.440 117.269 118.700 0.015 0.000 2.166 86 N HA -0.207 4.533 4.740 0.001 0.000 0.186 86 N C 1.568 177.106 175.510 0.046 0.000 1.019 86 N CA 1.007 54.069 53.050 0.021 0.000 0.856 86 N CB -0.325 38.172 38.487 0.015 0.000 0.993 86 N HN 0.345 nan 8.380 nan 0.000 0.426 87 Y N 0.183 120.457 120.300 -0.043 0.000 2.145 87 Y HA -0.148 4.401 4.550 -0.002 0.000 0.286 87 Y C 2.085 177.988 175.900 0.005 0.000 1.145 87 Y CA 1.310 59.405 58.100 -0.008 0.000 1.148 87 Y CB -0.523 37.923 38.460 -0.023 0.000 0.981 87 Y HN 0.127 nan 8.280 nan 0.000 0.507 88 L N 1.145 122.475 121.223 0.179 0.000 2.012 88 L HA -0.222 4.118 4.340 0.001 0.000 0.210 88 L C 2.114 178.971 176.870 -0.021 0.000 1.073 88 L CA 2.008 56.878 54.840 0.049 0.000 0.748 88 L CB -0.785 41.204 42.059 -0.117 0.000 0.891 88 L HN 0.169 nan 8.230 nan 0.000 0.431 89 K N -0.886 119.502 120.400 -0.020 0.000 2.097 89 K HA -0.054 4.266 4.320 0.001 0.000 0.205 89 K C 2.007 178.583 176.600 -0.040 0.000 1.050 89 K CA 1.066 57.341 56.287 -0.020 0.000 0.938 89 K CB -0.642 31.850 32.500 -0.013 0.000 0.718 89 K HN 0.549 nan 8.250 nan 0.000 0.442 90 G N 0.946 109.697 108.800 -0.081 0.000 2.421 90 G HA2 -0.213 3.747 3.960 0.001 0.000 0.216 90 G HA3 -0.213 3.747 3.960 0.001 0.000 0.216 90 G C 1.575 176.413 174.900 -0.105 0.000 1.171 90 G CA 0.645 45.667 45.100 -0.128 0.000 0.775 90 G HN 0.084 nan 8.290 nan 0.000 0.543 91 V N 0.955 120.792 119.914 -0.129 0.000 2.343 91 V HA -0.186 3.934 4.120 0.001 0.000 0.247 91 V C 3.172 179.368 176.094 0.171 0.000 1.051 91 V CA 2.353 64.650 62.300 -0.006 0.000 1.036 91 V CB -0.848 30.956 31.823 -0.032 0.000 0.654 91 V HN 0.387 nan 8.190 nan 0.000 0.451 92 T N -0.633 113.991 114.554 0.118 0.000 2.746 92 T HA -0.246 4.104 4.350 0.001 0.000 0.267 92 T C 1.967 176.748 174.700 0.134 0.000 1.039 92 T CA 1.821 64.006 62.100 0.142 0.000 1.142 92 T CB -0.201 68.703 68.868 0.060 0.000 0.866 92 T HN 0.451 nan 8.240 nan 0.000 0.444 93 K N 0.679 121.116 120.400 0.061 0.000 2.097 93 K HA -0.001 4.320 4.320 0.001 0.000 0.206 93 K C 2.176 178.808 176.600 0.054 0.000 1.049 93 K CA 0.985 57.301 56.287 0.049 0.000 0.933 93 K CB -0.232 32.279 32.500 0.020 0.000 0.717 93 K HN 0.309 nan 8.250 nan 0.000 0.442 94 L N -0.123 121.105 121.223 0.009 0.000 2.093 94 L HA -0.128 4.212 4.340 0.001 0.000 0.208 94 L C 2.179 178.991 176.870 -0.097 0.000 1.085 94 L CA 0.919 55.715 54.840 -0.074 0.000 0.755 94 L CB -0.391 41.564 42.059 -0.173 0.000 0.904 94 L HN 0.124 nan 8.230 nan 0.000 0.435 95 F N 0.544 120.468 119.950 -0.043 0.000 2.134 95 F HA -0.188 4.342 4.527 0.004 0.000 0.299 95 F C 2.685 178.513 175.800 0.047 0.000 1.097 95 F CA 1.211 59.198 58.000 -0.022 0.000 1.264 95 F CB -0.192 38.781 39.000 -0.045 0.000 1.001 95 F HN 0.052 nan 8.300 nan 0.000 0.479 96 E N -0.027 120.304 120.200 0.219 0.000 2.077 96 E HA -0.223 4.128 4.350 0.001 0.000 0.193 96 E C 2.237 178.910 176.600 0.122 0.000 0.989 96 E CA 0.934 57.441 56.400 0.179 0.000 0.800 96 E CB -0.516 29.248 29.700 0.107 0.000 0.746 96 E HN 0.376 nan 8.360 nan 0.000 0.452 97 R N 0.717 121.253 120.500 0.060 0.000 2.081 97 R HA -0.071 4.269 4.340 0.001 0.000 0.235 97 R C 2.459 178.909 176.300 0.251 0.000 1.131 97 R CA 1.100 57.224 56.100 0.041 0.000 0.960 97 R CB -0.268 30.004 30.300 -0.047 0.000 0.856 97 R HN 0.103 nan 8.270 nan 0.000 0.436 98 I N -0.419 120.296 120.570 0.243 0.000 2.252 98 I HA -0.274 3.896 4.170 0.001 0.000 0.245 98 I C 2.003 178.269 176.117 0.248 0.000 1.102 98 I CA 1.167 62.665 61.300 0.330 0.000 1.385 98 I CB -0.323 37.734 38.000 0.096 0.000 1.064 98 I HN 0.253 nan 8.210 nan 0.000 0.414 99 Y N 1.557 121.916 120.300 0.098 0.000 2.403 99 Y HA -0.242 4.310 4.550 0.004 0.000 0.291 99 Y C 2.695 178.613 175.900 0.029 0.000 1.143 99 Y CA 1.295 59.429 58.100 0.057 0.000 1.257 99 Y CB -0.209 38.299 38.460 0.080 0.000 0.984 99 Y HN 0.242 nan 8.280 nan 0.000 0.550 100 S N -1.191 114.543 115.700 0.057 0.000 2.522 100 S HA -0.022 4.448 4.470 0.001 0.000 0.227 100 S C 0.930 175.537 174.600 0.011 0.000 0.986 100 S CA 0.286 58.487 58.200 0.002 0.000 0.929 100 S CB -1.172 62.020 63.200 -0.013 0.000 0.769 100 S HN 0.441 nan 8.310 nan 0.000 0.529 101 T N -0.780 113.767 114.554 -0.013 0.000 2.907 101 T HA 0.428 4.779 4.350 0.001 0.000 0.284 101 T C 0.160 174.720 174.700 -0.233 0.000 1.004 101 T CA -0.659 61.398 62.100 -0.073 0.000 1.063 101 T CB 1.338 70.085 68.868 -0.202 0.000 0.992 101 T HN -0.124 nan 8.240 nan 0.000 0.483 102 D N 0.673 120.954 120.400 -0.199 0.000 2.149 102 D HA -0.083 4.557 4.640 0.001 0.000 0.198 102 D C 1.823 177.862 176.300 -0.435 0.000 0.990 102 D CA 0.746 54.605 54.000 -0.235 0.000 0.839 102 D CB -0.162 40.611 40.800 -0.045 0.000 0.948 102 D HN 0.447 nan 8.370 nan 0.000 0.460 103 L N 0.568 121.234 121.223 -0.928 0.000 2.056 103 L HA 0.037 4.378 4.340 0.001 0.000 0.207 103 L C 2.193 178.716 176.870 -0.579 0.000 1.078 103 L CA 1.967 56.212 54.840 -0.992 0.000 0.749 103 L CB -0.888 40.058 42.059 -1.854 0.000 0.901 103 L HN 0.054 nan 8.230 nan 0.000 0.433 104 G N -1.139 107.434 108.800 -0.378 0.000 2.408 104 G HA2 -0.269 3.691 3.960 0.001 0.000 0.217 104 G HA3 -0.269 3.691 3.960 0.001 0.000 0.217 104 G C 1.813 176.682 174.900 -0.051 0.000 1.150 104 G CA 0.658 45.770 45.100 0.020 0.000 0.776 104 G HN 0.370 nan 8.290 nan 0.000 0.542 105 R N -0.437 119.973 120.500 -0.151 0.000 2.081 105 R HA 0.015 4.355 4.340 0.001 0.000 0.235 105 R C 2.615 178.882 176.300 -0.054 0.000 1.131 105 R CA 1.458 57.482 56.100 -0.127 0.000 0.960 105 R CB -0.248 29.874 30.300 -0.297 0.000 0.856 105 R HN 0.375 nan 8.270 nan 0.000 0.436 106 M N 0.040 119.583 119.600 -0.095 0.000 2.086 106 M HA -0.178 4.302 4.480 0.001 0.000 0.261 106 M C 2.198 178.466 176.300 -0.053 0.000 1.067 106 M CA 1.227 56.523 55.300 -0.007 0.000 1.116 106 M CB -0.348 32.295 32.600 0.071 0.000 1.348 106 M HN 0.189 nan 8.290 nan 0.000 0.407 107 L N 0.727 121.743 121.223 -0.345 0.000 2.012 107 L HA -0.156 4.184 4.340 0.001 0.000 0.210 107 L C 2.089 178.829 176.870 -0.218 0.000 1.073 107 L CA 1.904 56.351 54.840 -0.656 0.000 0.748 107 L CB -0.686 40.982 42.059 -0.651 0.000 0.891 107 L HN 0.253 nan 8.230 nan 0.000 0.431 108 L N -1.247 119.928 121.223 -0.080 0.000 2.131 108 L HA -0.194 4.146 4.340 0.001 0.000 0.210 108 L C 2.316 179.194 176.870 0.014 0.000 1.092 108 L CA 1.543 56.382 54.840 -0.002 0.000 0.759 108 L CB -0.918 41.181 42.059 0.066 0.000 0.903 108 L HN 0.290 nan 8.230 nan 0.000 0.435 109 T N -1.149 113.430 114.554 0.042 0.000 2.737 109 T HA -0.155 4.195 4.350 0.001 0.000 0.265 109 T C 2.151 176.913 174.700 0.105 0.000 1.038 109 T CA 1.664 63.812 62.100 0.080 0.000 1.144 109 T CB -0.075 68.846 68.868 0.089 0.000 0.866 109 T HN 0.269 nan 8.240 nan 0.000 0.434 110 S N 1.022 116.794 115.700 0.119 0.000 2.382 110 S HA -0.002 4.469 4.470 0.001 0.000 0.228 110 S C 2.018 176.782 174.600 0.273 0.000 1.027 110 S CA 0.840 59.167 58.200 0.213 0.000 0.991 110 S CB -0.397 62.943 63.200 0.234 0.000 0.823 110 S HN 0.405 nan 8.310 nan 0.000 0.469 111 I N 1.005 121.670 120.570 0.159 0.000 2.179 111 I HA -0.142 4.029 4.170 0.001 0.000 0.242 111 I C 2.132 178.311 176.117 0.104 0.000 1.088 111 I CA 0.955 62.340 61.300 0.142 0.000 1.357 111 I CB -0.416 37.630 38.000 0.076 0.000 1.051 111 I HN 0.143 nan 8.210 nan 0.000 0.409 112 V N 0.788 120.754 119.914 0.086 0.000 2.490 112 V HA -0.253 3.867 4.120 0.001 0.000 0.250 112 V C 2.402 178.532 176.094 0.061 0.000 1.061 112 V CA 1.768 64.119 62.300 0.086 0.000 1.064 112 V CB -0.816 31.078 31.823 0.120 0.000 0.670 112 V HN 0.385 nan 8.190 nan 0.000 0.461 113 R N 0.419 120.961 120.500 0.069 0.000 2.193 113 R HA 0.038 4.378 4.340 0.001 0.000 0.213 113 R C 1.823 178.074 176.300 -0.081 0.000 1.055 113 R CA 0.811 56.924 56.100 0.022 0.000 0.995 113 R CB -0.367 29.984 30.300 0.085 0.000 0.893 113 R HN 0.526 nan 8.270 nan 0.000 0.459 114 G N 1.564 110.303 108.800 -0.103 0.000 3.392 114 G HA2 0.112 4.072 3.960 0.001 0.000 0.247 114 G HA3 0.112 4.072 3.960 0.001 0.000 0.247 114 G C 0.131 174.884 174.900 -0.245 0.000 1.161 114 G CA -0.381 44.445 45.100 -0.456 0.000 1.739 114 G HN 0.126 nan 8.290 nan 0.000 0.619 115 I N 1.236 121.732 120.570 -0.123 0.000 2.741 115 I HA 0.030 4.200 4.170 0.001 0.000 0.288 115 I C -1.784 174.451 176.117 0.197 0.000 1.192 115 I CA -1.378 59.947 61.300 0.043 0.000 1.426 115 I CB 0.855 38.852 38.000 -0.004 0.000 1.367 115 I HN 0.064 nan 8.210 nan 0.000 0.563 116 P HA -0.092 nan 4.420 nan 0.000 0.264 116 P C -0.317 177.220 177.300 0.395 0.000 1.193 116 P CA -0.030 63.224 63.100 0.256 0.000 0.763 116 P CB 0.257 32.083 31.700 0.210 0.000 0.810 117 F N 3.640 123.624 119.950 0.056 0.000 2.602 117 F HA 0.083 4.610 4.527 0.001 0.000 0.367 117 F C -0.044 175.704 175.800 -0.087 0.000 1.126 117 F CA -0.129 57.657 58.000 -0.356 0.000 1.321 117 F CB 0.199 38.730 39.000 -0.783 0.000 1.094 117 F HN 0.338 nan 8.300 nan 0.000 0.594 118 W N 5.798 126.329 121.300 -1.281 0.000 1.836 118 W HA 0.362 5.021 4.660 -0.001 0.000 0.449 118 W C 0.789 176.682 176.519 -1.043 0.000 0.787 118 W CA -0.809 56.037 57.345 -0.831 0.000 1.729 118 W CB 0.332 29.505 29.460 -0.477 0.000 1.802 118 W HN 0.665 nan 8.180 nan 0.000 0.257 119 G N 0.338 108.875 108.800 -0.440 0.000 4.222 119 G HA2 0.285 4.245 3.960 0.001 0.000 0.301 119 G HA3 0.285 4.245 3.960 0.001 0.000 0.301 119 G C 1.105 176.019 174.900 0.024 0.000 1.171 119 G CA 0.024 45.064 45.100 -0.101 0.000 0.937 119 G HN 0.513 nan 8.290 nan 0.000 0.557 120 G N 0.031 108.797 108.800 -0.056 0.000 2.683 120 G HA2 0.143 4.104 3.960 0.001 0.000 0.213 120 G HA3 0.143 4.104 3.960 0.001 0.000 0.213 120 G C 0.931 175.849 174.900 0.029 0.000 1.142 120 G CA 0.611 45.704 45.100 -0.011 0.000 0.793 120 G HN 0.514 nan 8.290 nan 0.000 0.534 121 S N -0.361 115.352 115.700 0.021 0.000 2.617 121 S HA 0.355 4.825 4.470 0.001 0.000 0.269 121 S C 1.778 176.415 174.600 0.063 0.000 1.292 121 S CA 0.414 58.637 58.200 0.037 0.000 1.010 121 S CB 1.196 64.417 63.200 0.035 0.000 0.944 121 S HN 0.270 nan 8.310 nan 0.000 0.536 122 T N 1.136 115.724 114.554 0.057 0.000 3.037 122 T HA 0.315 4.665 4.350 0.001 0.000 0.251 122 T C 0.683 175.415 174.700 0.053 0.000 1.079 122 T CA 0.094 62.231 62.100 0.061 0.000 1.067 122 T CB -0.393 68.506 68.868 0.052 0.000 0.948 122 T HN 0.539 nan 8.240 nan 0.000 0.496 123 I N 4.524 125.123 120.570 0.048 0.000 2.363 123 I HA 0.134 4.305 4.170 0.001 0.000 0.292 123 I C 0.720 176.870 176.117 0.055 0.000 1.075 123 I CA -0.572 60.756 61.300 0.046 0.000 1.333 123 I CB 0.804 38.829 38.000 0.041 0.000 1.415 123 I HN 0.189 nan 8.210 nan 0.000 0.502 124 D N 3.587 124.020 120.400 0.056 0.000 2.348 124 D HA -0.116 4.524 4.640 0.001 0.000 0.248 124 D C 1.210 177.548 176.300 0.063 0.000 1.142 124 D CA 0.419 54.458 54.000 0.065 0.000 0.904 124 D CB -0.240 40.595 40.800 0.060 0.000 0.901 124 D HN 0.650 nan 8.370 nan 0.000 0.523 125 T N -4.259 110.330 114.554 0.058 0.000 3.043 125 T HA 0.124 4.474 4.350 0.001 0.000 0.272 125 T C 0.376 175.113 174.700 0.062 0.000 0.990 125 T CA -0.584 61.550 62.100 0.058 0.000 0.897 125 T CB 0.354 69.251 68.868 0.048 0.000 1.111 125 T HN 0.151 nan 8.240 nan 0.000 0.529 126 E N 1.357 121.595 120.200 0.062 0.000 2.158 126 E HA 0.481 4.831 4.350 0.001 0.000 0.271 126 E C -0.974 175.671 176.600 0.076 0.000 0.911 126 E CA -0.778 55.662 56.400 0.068 0.000 0.767 126 E CB 1.117 30.852 29.700 0.058 0.000 1.120 126 E HN 0.313 nan 8.360 nan 0.000 0.405 127 L N 4.612 125.897 121.223 0.104 0.000 2.305 127 L HA 0.405 4.745 4.340 0.001 0.000 0.281 127 L C -0.078 176.948 176.870 0.260 0.000 1.085 127 L CA -0.085 54.842 54.840 0.146 0.000 0.813 127 L CB 0.964 43.112 42.059 0.147 0.000 1.157 127 L HN 0.535 nan 8.230 nan 0.000 0.436 128 K N 2.871 123.375 120.400 0.173 0.000 2.550 128 K HA 0.294 4.614 4.320 0.001 0.000 0.252 128 K C -1.342 175.001 176.600 -0.428 0.000 0.943 128 K CA -0.611 55.636 56.287 -0.065 0.000 0.806 128 K CB 2.676 35.136 32.500 -0.067 0.000 1.289 128 K HN 0.294 nan 8.250 nan 0.000 0.435 129 V N 5.554 124.806 119.914 -1.102 0.000 2.843 129 V HA 0.184 4.304 4.120 0.001 0.000 0.305 129 V C 0.088 175.872 176.094 -0.517 0.000 1.065 129 V CA 0.031 61.580 62.300 -1.252 0.000 1.116 129 V CB 0.485 31.476 31.823 -1.387 0.000 0.968 129 V HN 0.650 nan 8.190 nan 0.000 0.487 130 I N 5.597 125.973 120.570 -0.325 0.000 2.352 130 I HA 0.172 4.342 4.170 0.001 0.000 0.290 130 I C 1.286 177.339 176.117 -0.107 0.000 1.036 130 I CA -0.094 61.138 61.300 -0.113 0.000 1.336 130 I CB 1.151 39.165 38.000 0.024 0.000 1.407 130 I HN 0.745 nan 8.210 nan 0.000 0.497 131 D N 3.492 123.834 120.400 -0.096 0.000 2.158 131 D HA -0.210 4.431 4.640 0.001 0.000 0.197 131 D C 1.891 178.131 176.300 -0.101 0.000 0.995 131 D CA 2.007 55.938 54.000 -0.115 0.000 0.846 131 D CB 0.274 41.005 40.800 -0.116 0.000 0.941 131 D HN 0.654 nan 8.370 nan 0.000 0.456 132 T N -2.566 111.954 114.554 -0.056 0.000 3.160 132 T HA 0.018 4.369 4.350 0.001 0.000 0.257 132 T C 1.000 175.765 174.700 0.107 0.000 1.147 132 T CA 0.107 62.175 62.100 -0.052 0.000 1.064 132 T CB -0.162 68.714 68.868 0.014 0.000 0.949 132 T HN -0.009 nan 8.240 nan 0.000 0.526 133 N N 0.428 119.168 118.700 0.067 0.000 2.251 133 N HA 0.256 4.996 4.740 0.001 0.000 0.217 133 N C -0.517 175.017 175.510 0.040 0.000 1.124 133 N CA -0.185 52.923 53.050 0.097 0.000 0.843 133 N CB 0.119 38.659 38.487 0.088 0.000 1.024 133 N HN 0.438 nan 8.380 nan 0.000 0.501 134 C N 0.417 119.714 119.300 -0.005 0.000 2.848 134 C HA 0.697 5.157 4.460 0.001 0.000 0.317 134 C C 0.269 175.215 174.990 -0.074 0.000 1.260 134 C CA -1.151 57.837 59.018 -0.051 0.000 1.656 134 C CB 1.437 29.126 27.740 -0.085 0.000 2.174 134 C HN 0.275 nan 8.230 nan 0.000 0.479 135 I N -0.354 120.131 120.570 -0.143 0.000 2.846 135 I HA 0.593 4.763 4.170 0.001 0.000 0.307 135 I C -0.931 175.090 176.117 -0.159 0.000 1.053 135 I CA -0.597 60.593 61.300 -0.184 0.000 1.050 135 I CB 1.490 39.293 38.000 -0.328 0.000 1.239 135 I HN 0.600 nan 8.210 nan 0.000 0.439 136 N N 2.561 121.189 118.700 -0.121 0.000 2.437 136 N HA 0.483 5.223 4.740 0.001 0.000 0.259 136 N C -1.158 174.438 175.510 0.143 0.000 0.983 136 N CA -0.577 52.478 53.050 0.009 0.000 0.937 136 N CB 2.099 40.528 38.487 -0.098 0.000 1.122 136 N HN 0.352 nan 8.380 nan 0.000 0.499 137 V N 4.074 124.045 119.914 0.095 0.000 2.370 137 V HA 0.302 4.422 4.120 0.001 0.000 0.279 137 V C 0.458 176.499 176.094 -0.088 0.000 1.029 137 V CA -0.784 61.513 62.300 -0.005 0.000 0.870 137 V CB 0.768 32.566 31.823 -0.042 0.000 0.984 137 V HN 0.596 nan 8.190 nan 0.000 0.451 138 I N 5.056 125.476 120.570 -0.250 0.000 2.648 138 I HA 0.105 4.275 4.170 0.001 0.000 0.284 138 I C 0.528 176.483 176.117 -0.269 0.000 1.153 138 I CA 0.123 61.096 61.300 -0.545 0.000 1.426 138 I CB 0.299 38.022 38.000 -0.462 0.000 1.381 138 I HN 0.573 nan 8.210 nan 0.000 0.571 139 Q N 7.016 126.655 119.800 -0.268 0.000 2.194 139 Q HA 0.322 4.662 4.340 0.001 0.000 0.245 139 Q C -1.640 174.283 176.000 -0.129 0.000 0.993 139 Q CA -1.819 53.897 55.803 -0.144 0.000 0.930 139 Q CB 0.498 29.172 28.738 -0.107 0.000 1.238 139 Q HN 0.299 nan 8.270 nan 0.000 0.486 140 P HA -0.177 nan 4.420 nan 0.000 0.216 140 P C 0.480 177.734 177.300 -0.076 0.000 1.150 140 P CA 1.594 64.652 63.100 -0.070 0.000 0.843 140 P CB 0.159 31.830 31.700 -0.049 0.000 0.787 141 D N -2.105 118.249 120.400 -0.076 0.000 2.328 141 D HA 0.081 4.722 4.640 0.001 0.000 0.226 141 D C 1.383 177.633 176.300 -0.083 0.000 1.066 141 D CA 0.592 54.552 54.000 -0.066 0.000 0.861 141 D CB -0.806 39.965 40.800 -0.048 0.000 0.912 141 D HN 0.252 nan 8.370 nan 0.000 0.521 142 G N 0.274 108.996 108.800 -0.130 0.000 2.176 142 G HA2 -0.299 3.661 3.960 0.001 0.000 0.253 142 G HA3 -0.299 3.661 3.960 0.001 0.000 0.253 142 G C 0.463 175.243 174.900 -0.200 0.000 0.979 142 G CA 0.467 45.466 45.100 -0.169 0.000 0.641 142 G HN 0.823 nan 8.290 nan 0.000 0.530 143 S N -0.615 114.998 115.700 -0.145 0.000 2.608 143 S HA 0.675 5.145 4.470 0.001 0.000 0.261 143 S C -0.120 174.359 174.600 -0.202 0.000 1.314 143 S CA -0.345 57.808 58.200 -0.078 0.000 0.992 143 S CB 1.226 64.409 63.200 -0.029 0.000 0.935 143 S HN 0.444 nan 8.310 nan 0.000 0.564 144 Y N 0.051 120.328 120.300 -0.038 0.000 2.409 144 Y HA 0.566 5.121 4.550 0.007 0.000 0.339 144 Y C 0.602 176.476 175.900 -0.044 0.000 1.033 144 Y CA -0.815 57.257 58.100 -0.045 0.000 1.094 144 Y CB 1.724 40.150 38.460 -0.057 0.000 1.210 144 Y HN 0.750 nan 8.280 nan 0.000 0.456 145 R N 1.798 122.356 120.500 0.096 0.000 2.437 145 R HA 0.484 4.824 4.340 0.001 0.000 0.310 145 R C -0.967 175.355 176.300 0.037 0.000 0.955 145 R CA -0.506 55.620 56.100 0.044 0.000 0.851 145 R CB 1.399 31.708 30.300 0.014 0.000 1.161 145 R HN 0.678 nan 8.270 nan 0.000 0.446 146 S N 2.766 118.472 115.700 0.011 0.000 2.505 146 S HA 0.075 4.546 4.470 0.001 0.000 0.276 146 S C -0.544 174.046 174.600 -0.017 0.000 1.274 146 S CA -0.355 57.832 58.200 -0.023 0.000 1.053 146 S CB 0.667 63.838 63.200 -0.049 0.000 0.919 146 S HN 0.691 nan 8.310 nan 0.000 0.490 147 E N 3.750 123.927 120.200 -0.037 0.000 2.224 147 E HA 0.278 4.629 4.350 0.001 0.000 0.265 147 E C -0.875 175.722 176.600 -0.005 0.000 0.878 147 E CA -0.612 55.787 56.400 -0.001 0.000 0.759 147 E CB 1.038 30.747 29.700 0.015 0.000 1.164 147 E HN 0.681 nan 8.360 nan 0.000 0.414 148 E N 3.697 123.931 120.200 0.057 0.000 2.373 148 E HA 0.338 4.688 4.350 0.001 0.000 0.267 148 E C -0.344 176.320 176.600 0.105 0.000 1.032 148 E CA -0.090 56.358 56.400 0.080 0.000 0.889 148 E CB 0.908 30.702 29.700 0.157 0.000 0.984 148 E HN 0.423 nan 8.360 nan 0.000 0.425 149 L N -0.126 121.148 121.223 0.086 0.000 2.568 149 L HA 0.522 4.862 4.340 0.001 0.000 0.257 149 L C -0.501 176.421 176.870 0.087 0.000 1.024 149 L CA -1.027 53.885 54.840 0.119 0.000 0.854 149 L CB 1.679 43.797 42.059 0.098 0.000 1.460 149 L HN 0.195 nan 8.230 nan 0.000 0.409 150 N N 0.491 119.249 118.700 0.097 0.000 2.454 150 N HA 0.349 5.089 4.740 0.001 0.000 0.177 150 N C -0.609 174.923 175.510 0.035 0.000 1.049 150 N CA 0.506 53.597 53.050 0.070 0.000 0.887 150 N CB 0.736 39.267 38.487 0.074 0.000 1.095 150 N HN 0.542 nan 8.380 nan 0.000 0.446 151 L N 0.378 121.622 121.223 0.035 0.000 2.493 151 L HA 0.549 4.890 4.340 0.001 0.000 0.265 151 L C -1.740 175.131 176.870 0.001 0.000 0.954 151 L CA -0.720 54.127 54.840 0.012 0.000 0.844 151 L CB 2.158 44.263 42.059 0.078 0.000 1.302 151 L HN -0.282 nan 8.230 nan 0.000 0.405 152 V N 5.751 125.604 119.914 -0.102 0.000 2.531 152 V HA 0.534 4.655 4.120 0.001 0.000 0.301 152 V C -0.432 175.743 176.094 0.134 0.000 1.034 152 V CA -0.585 61.703 62.300 -0.020 0.000 0.865 152 V CB 1.905 33.557 31.823 -0.286 0.000 0.995 152 V HN 0.510 nan 8.190 nan 0.000 0.424 153 I N 5.951 126.665 120.570 0.240 0.000 2.315 153 I HA 0.505 4.675 4.170 0.001 0.000 0.291 153 I C -0.117 176.235 176.117 0.391 0.000 1.006 153 I CA -0.022 61.466 61.300 0.314 0.000 1.265 153 I CB 1.173 39.382 38.000 0.348 0.000 1.387 153 I HN 0.537 nan 8.210 nan 0.000 0.475 154 I N 3.622 124.432 120.570 0.400 0.000 2.828 154 I HA 0.640 4.811 4.170 0.001 0.000 0.302 154 I C 0.637 176.959 176.117 0.341 0.000 1.101 154 I CA -0.563 60.954 61.300 0.362 0.000 1.031 154 I CB 2.262 40.480 38.000 0.362 0.000 1.231 154 I HN 0.633 nan 8.210 nan 0.000 0.427 155 G N 5.226 114.112 108.800 0.143 0.000 2.614 155 G HA2 0.273 4.233 3.960 0.001 0.000 0.239 155 G HA3 0.273 4.233 3.960 0.001 0.000 0.239 155 G C -2.619 172.396 174.900 0.192 0.000 1.240 155 G CA -0.686 44.470 45.100 0.094 0.000 0.842 155 G HN 0.438 nan 8.290 nan 0.000 0.584 156 P HA 0.095 nan 4.420 nan 0.000 0.272 156 P C 0.419 177.803 177.300 0.139 0.000 1.240 156 P CA -0.278 62.962 63.100 0.233 0.000 0.791 156 P CB 1.363 33.233 31.700 0.283 0.000 0.978 157 S N 0.164 115.923 115.700 0.098 0.000 2.298 157 S HA 0.324 4.794 4.470 0.001 0.000 0.245 157 S C 1.870 176.488 174.600 0.029 0.000 1.230 157 S CA 0.366 58.591 58.200 0.041 0.000 1.009 157 S CB -0.583 62.633 63.200 0.027 0.000 1.019 157 S HN 0.459 nan 8.310 nan 0.000 0.459 158 A N 0.779 123.619 122.820 0.033 0.000 1.873 158 A HA -0.066 4.255 4.320 0.001 0.000 0.218 158 A C 1.023 178.528 177.584 -0.133 0.000 1.193 158 A CA 1.873 53.956 52.037 0.078 0.000 0.629 158 A CB -0.988 18.137 19.000 0.208 0.000 0.826 158 A HN 0.750 nan 8.150 nan 0.000 0.447 159 D N -0.209 120.026 120.400 -0.274 0.000 2.359 159 D HA 0.267 4.908 4.640 0.001 0.000 0.250 159 D C 0.960 177.060 176.300 -0.332 0.000 1.264 159 D CA -0.150 53.454 54.000 -0.659 0.000 0.911 159 D CB 0.036 40.572 40.800 -0.441 0.000 1.056 159 D HN 0.351 nan 8.370 nan 0.000 0.499 160 I N 3.717 124.070 120.570 -0.362 0.000 2.335 160 I HA -0.245 3.925 4.170 0.001 0.000 0.251 160 I C 1.901 177.939 176.117 -0.131 0.000 1.129 160 I CA 0.919 62.100 61.300 -0.199 0.000 1.402 160 I CB -0.121 37.656 38.000 -0.372 0.000 1.069 160 I HN 0.580 nan 8.210 nan 0.000 0.424 161 I N -2.024 118.397 120.570 -0.247 0.000 3.904 161 I HA 0.119 4.289 4.170 0.001 0.000 0.333 161 I C 0.999 176.863 176.117 -0.423 0.000 1.361 161 I CA -0.092 61.005 61.300 -0.337 0.000 1.116 161 I CB -0.169 37.758 38.000 -0.122 0.000 1.028 161 I HN 0.105 nan 8.210 nan 0.000 0.398 162 Q N 2.465 122.149 119.800 -0.193 0.000 2.553 162 Q HA 0.266 4.606 4.340 0.001 0.000 0.221 162 Q C -1.168 174.936 176.000 0.172 0.000 1.219 162 Q CA -0.663 55.085 55.803 -0.091 0.000 0.955 162 Q CB 0.296 29.006 28.738 -0.048 0.000 1.399 162 Q HN 0.274 nan 8.270 nan 0.000 0.551 163 F N 2.574 122.607 119.950 0.138 0.000 2.384 163 F HA 0.391 4.919 4.527 0.002 0.000 0.338 163 F C 0.627 176.536 175.800 0.182 0.000 1.103 163 F CA -0.906 57.224 58.000 0.216 0.000 1.157 163 F CB 0.726 39.934 39.000 0.345 0.000 1.167 163 F HN 0.527 nan 8.300 nan 0.000 0.529 164 E N -0.172 120.259 120.200 0.386 0.000 2.403 164 E HA 0.353 4.704 4.350 0.001 0.000 0.280 164 E C -2.154 174.571 176.600 0.209 0.000 1.101 164 E CA -0.971 55.579 56.400 0.251 0.000 0.856 164 E CB 0.908 30.699 29.700 0.151 0.000 1.303 164 E HN 0.436 nan 8.360 nan 0.000 0.441 165 C N 1.831 121.218 119.300 0.146 0.000 2.415 165 C HA 0.525 4.986 4.460 0.001 0.000 0.369 165 C C -0.296 174.754 174.990 0.100 0.000 1.279 165 C CA -0.403 58.696 59.018 0.135 0.000 1.886 165 C CB -0.422 27.388 27.740 0.117 0.000 2.468 165 C HN 0.360 nan 8.230 nan 0.000 0.553 166 K N 2.398 122.869 120.400 0.119 0.000 2.259 166 K HA 0.733 5.053 4.320 0.001 0.000 0.249 166 K C -0.453 176.185 176.600 0.064 0.000 0.942 166 K CA -0.092 56.221 56.287 0.043 0.000 0.816 166 K CB 2.132 34.620 32.500 -0.019 0.000 1.155 166 K HN 0.843 nan 8.250 nan 0.000 0.428 167 S N 0.410 116.092 115.700 -0.029 0.000 2.570 167 S HA 0.608 5.078 4.470 0.001 0.000 0.270 167 S C -0.933 173.598 174.600 -0.115 0.000 1.149 167 S CA -0.916 57.290 58.200 0.011 0.000 0.837 167 S CB 0.527 63.818 63.200 0.152 0.000 1.124 167 S HN 0.271 nan 8.310 nan 0.000 0.465 168 F N 1.691 121.729 119.950 0.147 0.000 2.427 168 F HA 0.594 5.121 4.527 -0.000 0.000 0.352 168 F C 1.433 177.302 175.800 0.115 0.000 1.100 168 F CA 0.459 58.516 58.000 0.095 0.000 1.191 168 F CB 0.790 39.837 39.000 0.078 0.000 1.128 168 F HN 0.958 nan 8.300 nan 0.000 0.533 169 G N 1.580 110.537 108.800 0.262 0.000 2.562 169 G HA2 0.160 4.120 3.960 0.001 0.000 0.275 169 G HA3 0.160 4.120 3.960 0.001 0.000 0.275 169 G C -1.268 173.768 174.900 0.227 0.000 1.196 169 G CA -0.331 44.894 45.100 0.209 0.000 0.908 169 G HN 0.677 nan 8.290 nan 0.000 0.524 170 H N -0.373 118.763 119.070 0.110 0.000 2.573 170 H HA 0.238 4.794 4.556 0.000 0.000 0.351 170 H C 0.691 176.058 175.328 0.064 0.000 1.163 170 H CA -0.468 55.632 56.048 0.086 0.000 1.205 170 H CB 2.198 32.013 29.762 0.088 0.000 1.605 170 H HN 0.475 nan 8.280 nan 0.000 0.525 171 E N 2.073 122.070 120.200 -0.337 0.000 2.160 171 E HA -0.114 4.236 4.350 0.001 0.000 0.195 171 E C 1.402 178.018 176.600 0.027 0.000 0.991 171 E CA 1.308 57.623 56.400 -0.140 0.000 0.810 171 E CB 0.321 29.898 29.700 -0.205 0.000 0.742 171 E HN 0.363 nan 8.360 nan 0.000 0.466 172 V N -1.140 118.895 119.914 0.201 0.000 3.350 172 V HA 0.227 4.347 4.120 0.001 0.000 0.246 172 V C -0.027 176.186 176.094 0.198 0.000 1.363 172 V CA -0.127 62.291 62.300 0.197 0.000 1.162 172 V CB 0.310 32.233 31.823 0.167 0.000 0.947 172 V HN 0.007 nan 8.190 nan 0.000 0.454 173 L N 2.566 123.972 121.223 0.305 0.000 2.349 173 L HA 0.444 4.784 4.340 0.001 0.000 0.275 173 L C -0.210 176.704 176.870 0.075 0.000 1.115 173 L CA -0.161 54.694 54.840 0.025 0.000 0.820 173 L CB 0.448 42.341 42.059 -0.276 0.000 1.135 173 L HN 0.216 nan 8.230 nan 0.000 0.445 174 N N 3.847 122.563 118.700 0.026 0.000 2.918 174 N HA 0.220 4.960 4.740 0.001 0.000 0.247 174 N C 0.953 176.512 175.510 0.082 0.000 1.117 174 N CA -0.108 52.991 53.050 0.081 0.000 1.005 174 N CB 0.946 39.496 38.487 0.106 0.000 1.297 174 N HN 0.570 nan 8.380 nan 0.000 0.513 175 L N -0.046 121.242 121.223 0.108 0.000 2.127 175 L HA -0.157 4.183 4.340 0.001 0.000 0.211 175 L C 2.167 179.153 176.870 0.192 0.000 1.089 175 L CA 1.288 56.218 54.840 0.151 0.000 0.757 175 L CB -0.565 41.619 42.059 0.207 0.000 0.899 175 L HN 0.439 nan 8.230 nan 0.000 0.434 176 T N -3.480 111.180 114.554 0.177 0.000 3.148 176 T HA 0.032 4.383 4.350 0.001 0.000 0.253 176 T C 1.433 176.244 174.700 0.185 0.000 1.134 176 T CA 0.153 62.359 62.100 0.177 0.000 1.051 176 T CB 0.019 68.977 68.868 0.150 0.000 0.959 176 T HN 0.344 nan 8.240 nan 0.000 0.525 177 R N 0.751 121.389 120.500 0.231 0.000 2.549 177 R HA 0.224 4.564 4.340 0.001 0.000 0.399 177 R C 0.474 177.079 176.300 0.509 0.000 0.964 177 R CA 0.087 56.415 56.100 0.379 0.000 1.173 177 R CB 0.274 30.777 30.300 0.339 0.000 1.535 177 R HN 0.408 nan 8.270 nan 0.000 0.551 178 N N -0.474 118.410 118.700 0.307 0.000 2.197 178 N HA 0.074 4.814 4.740 0.001 0.000 0.228 178 N C 0.929 176.572 175.510 0.222 0.000 1.212 178 N CA 0.517 53.684 53.050 0.196 0.000 0.883 178 N CB 1.157 39.586 38.487 -0.096 0.000 1.107 178 N HN 0.175 nan 8.380 nan 0.000 0.519 179 G N 0.089 109.099 108.800 0.350 0.000 2.225 179 G HA2 -0.380 3.581 3.960 0.001 0.000 0.254 179 G HA3 -0.380 3.581 3.960 0.001 0.000 0.254 179 G C 0.495 175.613 174.900 0.363 0.000 0.988 179 G CA 0.520 45.860 45.100 0.399 0.000 0.625 179 G HN 0.285 nan 8.290 nan 0.000 0.527 180 Y N 0.848 121.206 120.300 0.097 0.000 2.153 180 Y HA 0.364 4.914 4.550 0.001 0.000 0.289 180 Y C 2.221 178.241 175.900 0.201 0.000 1.127 180 Y CA 1.732 59.911 58.100 0.133 0.000 1.131 180 Y CB -0.671 37.877 38.460 0.146 0.000 0.995 180 Y HN 1.443 nan 8.280 nan 0.000 0.505 181 G N -0.400 108.613 108.800 0.355 0.000 2.712 181 G HA2 0.133 4.093 3.960 0.001 0.000 0.686 181 G HA3 0.133 4.093 3.960 0.001 0.000 0.686 181 G C -0.617 174.429 174.900 0.244 0.000 1.321 181 G CA -0.359 44.888 45.100 0.246 0.000 0.813 181 G HN 0.781 nan 8.290 nan 0.000 0.599 182 S N -1.003 114.819 115.700 0.204 0.000 2.556 182 S HA 0.787 5.257 4.470 0.001 0.000 0.271 182 S C -0.164 174.545 174.600 0.181 0.000 1.135 182 S CA 0.039 58.364 58.200 0.209 0.000 0.858 182 S CB 1.769 65.108 63.200 0.232 0.000 1.114 182 S HN 1.628 nan 8.310 nan 0.000 0.468 183 T N 3.515 118.180 114.554 0.185 0.000 2.866 183 T HA 0.119 4.469 4.350 0.001 0.000 0.293 183 T C -0.280 174.499 174.700 0.132 0.000 1.005 183 T CA 0.244 62.419 62.100 0.125 0.000 1.162 183 T CB -0.104 68.833 68.868 0.115 0.000 0.968 183 T HN 0.490 nan 8.240 nan 0.000 0.530 184 Q N 2.375 122.202 119.800 0.046 0.000 2.271 184 Q HA 0.307 4.647 4.340 0.001 0.000 0.258 184 Q C -1.022 174.961 176.000 -0.029 0.000 0.936 184 Q CA -0.315 55.537 55.803 0.083 0.000 0.909 184 Q CB 1.344 30.140 28.738 0.098 0.000 1.253 184 Q HN 0.654 nan 8.270 nan 0.000 0.440 185 Y N 2.058 122.411 120.300 0.090 0.000 2.369 185 Y HA 0.391 4.941 4.550 -0.000 0.000 0.337 185 Y C 0.304 176.275 175.900 0.119 0.000 0.961 185 Y CA -0.443 57.721 58.100 0.106 0.000 1.186 185 Y CB 0.940 39.439 38.460 0.064 0.000 1.139 185 Y HN 0.418 nan 8.280 nan 0.000 0.494 186 I N 5.026 125.744 120.570 0.246 0.000 2.297 186 I HA 0.318 4.488 4.170 0.001 0.000 0.291 186 I C 0.052 176.340 176.117 0.285 0.000 1.033 186 I CA -0.605 60.833 61.300 0.231 0.000 1.253 186 I CB 0.606 38.697 38.000 0.153 0.000 1.396 186 I HN 0.445 nan 8.210 nan 0.000 0.476 187 R N 6.029 126.702 120.500 0.288 0.000 2.351 187 R HA 0.402 4.742 4.340 0.001 0.000 0.318 187 R C -1.007 175.480 176.300 0.311 0.000 1.055 187 R CA 0.160 56.443 56.100 0.304 0.000 0.968 187 R CB 0.421 30.890 30.300 0.281 0.000 0.974 187 R HN 0.444 nan 8.270 nan 0.000 0.439 188 F N 0.909 120.858 119.950 -0.002 0.000 2.665 188 F HA 0.314 4.841 4.527 -0.001 0.000 0.308 188 F C -1.283 174.376 175.800 -0.234 0.000 1.112 188 F CA -0.571 57.126 58.000 -0.505 0.000 0.972 188 F CB 2.124 40.921 39.000 -0.338 0.000 1.295 188 F HN 0.354 nan 8.300 nan 0.000 0.440 189 S N 5.416 120.218 115.700 -1.497 0.000 2.557 189 S HA 0.580 5.050 4.470 0.001 0.000 0.291 189 S C -2.503 171.457 174.600 -1.067 0.000 1.116 189 S CA -1.509 56.321 58.200 -0.618 0.000 0.992 189 S CB 2.059 65.356 63.200 0.160 0.000 1.028 189 S HN 0.495 nan 8.310 nan 0.000 0.484 190 P HA 0.245 nan 4.420 nan 0.000 0.255 190 P C -0.106 177.060 177.300 -0.224 0.000 1.248 190 P CA 0.238 63.121 63.100 -0.362 0.000 0.807 190 P CB 0.177 31.732 31.700 -0.242 0.000 1.150 191 D N -0.932 119.380 120.400 -0.147 0.000 2.369 191 D HA 0.171 4.811 4.640 0.001 0.000 0.211 191 D C 0.091 176.002 176.300 -0.649 0.000 1.077 191 D CA 0.476 54.297 54.000 -0.298 0.000 0.842 191 D CB 0.239 40.923 40.800 -0.193 0.000 0.947 191 D HN 0.184 nan 8.370 nan 0.000 0.509 192 F N -0.656 119.178 119.950 -0.193 0.000 2.613 192 F HA 0.450 4.977 4.527 0.000 0.000 0.314 192 F C 0.459 176.101 175.800 -0.264 0.000 1.075 192 F CA -0.770 57.091 58.000 -0.232 0.000 0.945 192 F CB 2.369 41.179 39.000 -0.317 0.000 1.310 192 F HN -0.451 nan 8.300 nan 0.000 0.467 193 T N 0.517 115.015 114.554 -0.094 0.000 2.754 193 T HA 0.717 5.067 4.350 0.001 0.000 0.296 193 T C -1.798 172.684 174.700 -0.364 0.000 1.205 193 T CA -0.598 61.322 62.100 -0.301 0.000 1.009 193 T CB 0.814 69.757 68.868 0.124 0.000 1.368 193 T HN 0.284 nan 8.240 nan 0.000 0.509 194 F N 0.236 120.345 119.950 0.265 0.000 2.492 194 F HA 0.699 5.227 4.527 0.001 0.000 0.327 194 F C 1.052 177.031 175.800 0.298 0.000 1.079 194 F CA -0.852 57.264 58.000 0.193 0.000 0.967 194 F CB 1.692 40.737 39.000 0.075 0.000 1.169 194 F HN 0.676 nan 8.300 nan 0.000 0.472 195 G N 0.844 109.921 108.800 0.462 0.000 2.437 195 G HA2 0.648 4.608 3.960 0.001 0.000 0.319 195 G HA3 0.648 4.608 3.960 0.001 0.000 0.319 195 G C -1.607 173.488 174.900 0.324 0.000 1.158 195 G CA -0.519 44.807 45.100 0.376 0.000 0.899 195 G HN 0.623 nan 8.290 nan 0.000 0.502 196 F N -1.745 118.299 119.950 0.156 0.000 2.662 196 F HA 0.730 5.257 4.527 0.000 0.000 0.312 196 F C -0.670 175.218 175.800 0.147 0.000 1.113 196 F CA -1.442 56.623 58.000 0.109 0.000 0.951 196 F CB 1.442 40.488 39.000 0.077 0.000 1.344 196 F HN 0.414 nan 8.300 nan 0.000 0.462 197 E N 0.986 121.355 120.200 0.281 0.000 2.191 197 E HA 0.439 4.789 4.350 0.001 0.000 0.274 197 E C -1.180 175.609 176.600 0.314 0.000 0.948 197 E CA -0.840 55.683 56.400 0.206 0.000 0.802 197 E CB 2.413 32.199 29.700 0.143 0.000 1.137 197 E HN 0.644 nan 8.360 nan 0.000 0.397 210 A N 0.952 123.794 122.820 0.036 0.000 2.555 210 A HA 0.612 4.932 4.320 0.001 0.000 0.233 210 A C 1.319 178.926 177.584 0.037 0.000 1.060 210 A CA 0.806 52.880 52.037 0.063 0.000 0.759 210 A CB 0.427 19.479 19.000 0.087 0.000 0.995 210 A HN 1.894 nan 8.150 nan 0.000 0.506 211 G N 1.450 110.290 108.800 0.066 0.000 2.491 211 G HA2 0.446 4.406 3.960 0.001 0.000 0.242 211 G HA3 0.446 4.406 3.960 0.001 0.000 0.242 211 G C -0.213 174.577 174.900 -0.182 0.000 1.266 211 G CA -0.524 44.514 45.100 -0.105 0.000 0.844 211 G HN 0.612 nan 8.290 nan 0.000 0.571 212 K N 1.815 121.968 120.400 -0.411 0.000 2.281 212 K HA 0.347 4.667 4.320 0.001 0.000 0.272 212 K C -0.986 175.206 176.600 -0.680 0.000 1.048 212 K CA -0.203 55.871 56.287 -0.354 0.000 0.898 212 K CB 1.165 33.542 32.500 -0.206 0.000 1.128 212 K HN 0.324 nan 8.250 nan 0.000 0.460 213 F N 0.502 120.071 119.950 -0.636 0.000 2.497 213 F HA 0.586 5.113 4.527 0.000 0.000 0.331 213 F C 0.535 175.795 175.800 -0.900 0.000 1.060 213 F CA -1.018 56.463 58.000 -0.864 0.000 0.989 213 F CB 1.484 39.825 39.000 -1.098 0.000 1.245 213 F HN 0.423 nan 8.300 nan 0.000 0.486 214 A N 0.616 123.100 122.820 -0.560 0.000 2.330 214 A HA 0.634 4.954 4.320 0.001 0.000 0.327 214 A C -0.569 177.131 177.584 0.193 0.000 1.155 214 A CA -0.625 51.207 52.037 -0.343 0.000 0.803 214 A CB 0.495 18.931 19.000 -0.940 0.000 1.208 214 A HN 0.671 nan 8.150 nan 0.000 0.477 215 T N 1.912 116.735 114.554 0.449 0.000 2.916 215 T HA 0.109 4.460 4.350 0.001 0.000 0.303 215 T C 0.065 175.051 174.700 0.478 0.000 1.025 215 T CA 0.339 62.754 62.100 0.525 0.000 1.142 215 T CB 0.272 69.441 68.868 0.502 0.000 0.947 215 T HN 0.646 nan 8.240 nan 0.000 0.544 216 D N 3.626 124.292 120.400 0.443 0.000 2.371 216 D HA 0.107 4.747 4.640 0.001 0.000 0.256 216 D C -1.494 174.988 176.300 0.303 0.000 1.193 216 D CA -2.226 52.034 54.000 0.433 0.000 0.881 216 D CB 1.463 42.423 40.800 0.268 0.000 1.143 216 D HN 0.125 nan 8.370 nan 0.000 0.473 217 P HA -0.118 nan 4.420 nan 0.000 0.218 217 P C 0.855 178.246 177.300 0.152 0.000 1.146 217 P CA 1.160 64.402 63.100 0.236 0.000 0.813 217 P CB 0.191 31.946 31.700 0.092 0.000 0.778 218 A N -0.824 121.996 122.820 0.000 0.000 1.969 218 A HA -0.111 4.209 4.320 0.001 0.000 0.218 218 A C 2.275 179.796 177.584 -0.106 0.000 1.169 218 A CA 1.402 53.334 52.037 -0.174 0.000 0.635 218 A CB -1.502 17.225 19.000 -0.456 0.000 0.810 218 A HN 0.053 nan 8.150 nan 0.000 0.445 219 V N -0.413 119.515 119.914 0.023 0.000 2.379 219 V HA -0.190 3.931 4.120 0.001 0.000 0.245 219 V C 2.732 178.915 176.094 0.148 0.000 1.044 219 V CA 2.391 64.789 62.300 0.164 0.000 1.036 219 V CB -1.116 30.850 31.823 0.237 0.000 0.664 219 V HN 0.590 nan 8.190 nan 0.000 0.453 220 T N 0.633 115.325 114.554 0.230 0.000 2.708 220 T HA -0.203 4.147 4.350 0.001 0.000 0.266 220 T C 1.902 176.725 174.700 0.205 0.000 1.037 220 T CA 1.890 64.197 62.100 0.345 0.000 1.146 220 T CB -0.368 68.869 68.868 0.614 0.000 0.865 220 T HN 0.278 nan 8.240 nan 0.000 0.435 221 L N 1.514 122.698 121.223 -0.064 0.000 2.046 221 L HA 0.081 4.421 4.340 0.001 0.000 0.208 221 L C 2.632 179.262 176.870 -0.400 0.000 1.077 221 L CA 1.906 56.415 54.840 -0.552 0.000 0.747 221 L CB -1.175 40.328 42.059 -0.926 0.000 0.896 221 L HN 0.234 nan 8.230 nan 0.000 0.432 222 A N -1.356 121.235 122.820 -0.381 0.000 1.908 222 A HA -0.336 3.984 4.320 0.001 0.000 0.218 222 A C 2.271 179.629 177.584 -0.377 0.000 1.181 222 A CA 1.928 53.602 52.037 -0.605 0.000 0.627 222 A CB -1.139 17.194 19.000 -1.112 0.000 0.818 222 A HN 0.758 nan 8.150 nan 0.000 0.445 223 H N -0.300 118.640 119.070 -0.216 0.000 2.319 223 H HA -0.142 4.414 4.556 0.000 0.000 0.297 223 H C 1.940 177.211 175.328 -0.096 0.000 1.097 223 H CA 2.050 58.046 56.048 -0.088 0.000 1.285 223 H CB 0.093 29.913 29.762 0.097 0.000 1.368 223 H HN 0.395 nan 8.280 nan 0.000 0.495 224 E N 0.429 120.725 120.200 0.160 0.000 2.150 224 E HA -0.113 4.238 4.350 0.001 0.000 0.193 224 E C 2.539 179.133 176.600 -0.009 0.000 0.985 224 E CA 0.691 57.196 56.400 0.175 0.000 0.814 224 E CB -0.164 29.643 29.700 0.178 0.000 0.752 224 E HN 0.575 nan 8.360 nan 0.000 0.466 225 L N 0.302 121.433 121.223 -0.154 0.000 2.141 225 L HA -0.105 4.235 4.340 0.001 0.000 0.209 225 L C 2.413 179.168 176.870 -0.193 0.000 1.094 225 L CA 0.647 55.384 54.840 -0.172 0.000 0.763 225 L CB -0.322 41.580 42.059 -0.262 0.000 0.908 225 L HN 0.088 nan 8.230 nan 0.000 0.437 226 I N -1.193 119.208 120.570 -0.282 0.000 2.202 226 I HA -0.291 3.879 4.170 0.001 0.000 0.242 226 I C 2.640 178.409 176.117 -0.580 0.000 1.091 226 I CA 0.950 62.018 61.300 -0.387 0.000 1.368 226 I CB -0.514 37.257 38.000 -0.382 0.000 1.058 226 I HN 0.282 nan 8.210 nan 0.000 0.410 227 H N 0.847 119.699 119.070 -0.363 0.000 2.319 227 H HA -0.156 4.400 4.556 0.000 0.000 0.297 227 H C 2.356 177.612 175.328 -0.121 0.000 1.097 227 H CA 1.716 57.630 56.048 -0.223 0.000 1.285 227 H CB -0.449 29.290 29.762 -0.039 0.000 1.368 227 H HN 0.377 nan 8.280 nan 0.000 0.495 228 A N 0.652 123.504 122.820 0.054 0.000 1.933 228 A HA -0.116 4.205 4.320 0.001 0.000 0.218 228 A C 2.867 180.504 177.584 0.088 0.000 1.175 228 A CA 1.685 53.767 52.037 0.076 0.000 0.628 228 A CB -1.124 17.911 19.000 0.059 0.000 0.814 228 A HN 0.486 nan 8.150 nan 0.000 0.444 229 G N -0.872 107.940 108.800 0.020 0.000 2.421 229 G HA2 -0.247 3.713 3.960 0.001 0.000 0.216 229 G HA3 -0.247 3.713 3.960 0.001 0.000 0.216 229 G C 1.344 176.396 174.900 0.252 0.000 1.171 229 G CA 1.185 46.366 45.100 0.135 0.000 0.775 229 G HN 0.794 nan 8.290 nan 0.000 0.543 230 H N 0.179 119.327 119.070 0.131 0.000 2.319 230 H HA -0.026 4.530 4.556 0.001 0.000 0.299 230 H C 2.954 178.364 175.328 0.137 0.000 1.092 230 H CA 1.159 57.257 56.048 0.083 0.000 1.302 230 H CB 0.061 29.837 29.762 0.023 0.000 1.373 230 H HN 0.249 nan 8.280 nan 0.000 0.497 231 R N 0.372 121.029 120.500 0.261 0.000 2.148 231 R HA -0.023 4.317 4.340 0.001 0.000 0.223 231 R C 2.196 178.620 176.300 0.207 0.000 1.088 231 R CA 0.624 56.849 56.100 0.207 0.000 0.985 231 R CB -0.009 30.392 30.300 0.169 0.000 0.880 231 R HN 0.281 nan 8.270 nan 0.000 0.451 232 L N -0.790 120.562 121.223 0.215 0.000 2.217 232 L HA -0.111 4.229 4.340 0.001 0.000 0.211 232 L C 1.155 178.055 176.870 0.049 0.000 1.107 232 L CA 1.023 55.941 54.840 0.130 0.000 0.783 232 L CB -0.017 42.096 42.059 0.089 0.000 0.919 232 L HN 0.176 nan 8.230 nan 0.000 0.442 233 Y N -0.296 120.108 120.300 0.174 0.000 2.468 233 Y HA 0.252 4.803 4.550 0.001 0.000 0.268 233 Y C 1.663 177.743 175.900 0.299 0.000 1.177 233 Y CA 0.148 58.391 58.100 0.238 0.000 1.265 233 Y CB 0.008 38.629 38.460 0.268 0.000 1.103 233 Y HN 0.181 nan 8.280 nan 0.000 0.522 234 G N 1.953 110.940 108.800 0.313 0.000 2.273 234 G HA2 -0.307 3.653 3.960 0.001 0.000 0.280 234 G HA3 -0.307 3.653 3.960 0.001 0.000 0.280 234 G C 0.585 175.513 174.900 0.047 0.000 1.047 234 G CA 0.841 46.087 45.100 0.243 0.000 0.869 234 G HN 0.687 nan 8.290 nan 0.000 0.502 235 I N -3.241 117.254 120.570 -0.124 0.000 3.947 235 I HA 0.752 4.922 4.170 0.001 0.000 0.327 235 I C 1.036 176.880 176.117 -0.454 0.000 1.519 235 I CA -0.204 60.621 61.300 -0.792 0.000 1.122 235 I CB 0.401 38.082 38.000 -0.531 0.000 1.146 235 I HN 0.337 nan 8.210 nan 0.000 0.442 236 A N 2.245 124.998 122.820 -0.112 0.000 2.483 236 A HA 0.475 4.795 4.320 0.001 0.000 0.238 236 A C 0.220 177.760 177.584 -0.074 0.000 1.070 236 A CA 0.030 52.043 52.037 -0.040 0.000 0.770 236 A CB 0.229 19.274 19.000 0.077 0.000 1.008 236 A HN 0.370 nan 8.150 nan 0.000 0.497 237 I N 2.728 123.159 120.570 -0.232 0.000 2.342 237 I HA 0.085 4.256 4.170 0.001 0.000 0.291 237 I C 0.686 176.697 176.117 -0.176 0.000 1.010 237 I CA -0.627 60.432 61.300 -0.401 0.000 1.308 237 I CB 0.355 37.860 38.000 -0.824 0.000 1.400 237 I HN 0.713 nan 8.210 nan 0.000 0.488 238 N N 9.782 128.427 118.700 -0.091 0.000 2.131 238 N HA -0.078 4.662 4.740 0.001 0.000 0.276 238 N C -1.445 174.053 175.510 -0.020 0.000 1.295 238 N CA -0.577 52.468 53.050 -0.009 0.000 0.818 238 N CB 0.942 39.452 38.487 0.039 0.000 1.049 238 N HN 0.375 nan 8.380 nan 0.000 0.484 239 P HA -0.141 nan 4.420 nan 0.000 0.225 239 P C 0.814 178.116 177.300 0.002 0.000 1.148 239 P CA 0.883 63.984 63.100 0.002 0.000 0.779 239 P CB 0.010 31.714 31.700 0.006 0.000 0.780 240 N N 0.065 118.768 118.700 0.005 0.000 2.512 240 N HA -0.089 4.652 4.740 0.001 0.000 0.183 240 N C 0.362 175.861 175.510 -0.018 0.000 1.073 240 N CA 0.380 53.429 53.050 -0.001 0.000 0.911 240 N CB -0.187 38.305 38.487 0.009 0.000 0.964 240 N HN -0.033 nan 8.380 nan 0.000 0.447 241 R N 1.753 122.245 120.500 -0.013 0.000 2.196 241 R HA 0.260 4.600 4.340 0.001 0.000 0.340 241 R C -0.122 176.084 176.300 -0.156 0.000 1.043 241 R CA -0.424 55.646 56.100 -0.051 0.000 0.883 241 R CB 1.108 31.457 30.300 0.081 0.000 1.078 241 R HN 0.134 nan 8.270 nan 0.000 0.462 242 V N 0.079 119.798 119.914 -0.325 0.000 3.102 242 V HA 0.770 4.890 4.120 0.001 0.000 0.312 242 V C -0.822 174.896 176.094 -0.626 0.000 1.135 242 V CA -1.072 61.037 62.300 -0.319 0.000 1.022 242 V CB 2.334 34.087 31.823 -0.117 0.000 1.056 242 V HN 0.400 nan 8.190 nan 0.000 0.436 243 F N -0.128 119.835 119.950 0.021 0.000 2.588 243 F HA 0.684 5.211 4.527 0.000 0.000 0.314 243 F C 0.448 176.234 175.800 -0.024 0.000 1.069 243 F CA -0.887 57.115 58.000 0.003 0.000 0.931 243 F CB 2.131 41.130 39.000 -0.001 0.000 1.260 243 F HN 0.505 nan 8.300 nan 0.000 0.465 258 V N 1.020 120.960 119.914 0.043 0.000 2.876 258 V HA 0.501 4.621 4.120 0.001 0.000 0.312 258 V C 0.104 176.228 176.094 0.050 0.000 1.085 258 V CA -0.618 61.707 62.300 0.042 0.000 0.945 258 V CB 1.927 33.764 31.823 0.023 0.000 1.017 258 V HN 0.853 nan 8.190 nan 0.000 0.428 259 S N 3.022 118.739 115.700 0.029 0.000 2.572 259 S HA 0.175 4.646 4.470 0.001 0.000 0.279 259 S C 0.946 175.661 174.600 0.192 0.000 1.341 259 S CA -0.123 58.116 58.200 0.065 0.000 1.043 259 S CB 0.345 63.573 63.200 0.047 0.000 0.887 259 S HN 0.668 nan 8.310 nan 0.000 0.516 260 F N 2.366 122.347 119.950 0.051 0.000 2.087 260 F HA -0.153 4.374 4.527 0.001 0.000 0.299 260 F C 2.289 178.146 175.800 0.095 0.000 1.100 260 F CA 2.270 60.391 58.000 0.200 0.000 1.226 260 F CB -1.109 37.974 39.000 0.139 0.000 0.983 260 F HN 0.891 nan 8.300 nan 0.000 0.479 261 E N 0.258 120.598 120.200 0.234 0.000 2.118 261 E HA -0.204 4.147 4.350 0.001 0.000 0.195 261 E C 2.017 178.764 176.600 0.245 0.000 0.992 261 E CA 1.803 58.281 56.400 0.131 0.000 0.804 261 E CB -0.324 29.420 29.700 0.074 0.000 0.741 261 E HN 0.394 nan 8.360 nan 0.000 0.458 262 E N 0.126 120.424 120.200 0.164 0.000 2.072 262 E HA -0.086 4.264 4.350 0.001 0.000 0.190 262 E C 2.314 178.890 176.600 -0.039 0.000 0.982 262 E CA 0.756 57.169 56.400 0.021 0.000 0.803 262 E CB -0.268 29.218 29.700 -0.357 0.000 0.755 262 E HN 0.381 nan 8.360 nan 0.000 0.453 263 L N 0.844 122.095 121.223 0.046 0.000 2.046 263 L HA -0.196 4.144 4.340 0.001 0.000 0.208 263 L C 2.681 179.687 176.870 0.226 0.000 1.077 263 L CA 1.709 56.635 54.840 0.143 0.000 0.747 263 L CB -0.466 41.712 42.059 0.198 0.000 0.896 263 L HN 0.123 nan 8.230 nan 0.000 0.432 264 R N -0.891 119.765 120.500 0.261 0.000 2.092 264 R HA -0.088 4.252 4.340 0.001 0.000 0.231 264 R C 1.969 178.371 176.300 0.169 0.000 1.119 264 R CA 1.711 57.943 56.100 0.219 0.000 0.970 264 R CB -1.221 29.219 30.300 0.234 0.000 0.864 264 R HN 0.077 nan 8.270 nan 0.000 0.440 265 T N 0.561 115.209 114.554 0.156 0.000 2.812 265 T HA -0.054 4.297 4.350 0.001 0.000 0.264 265 T C 1.170 175.920 174.700 0.083 0.000 1.042 265 T CA 1.184 63.290 62.100 0.010 0.000 1.140 265 T CB -0.274 68.384 68.868 -0.349 0.000 0.870 265 T HN 0.194 nan 8.240 nan 0.000 0.445 266 F N 1.658 121.665 119.950 0.095 0.000 2.113 266 F HA 0.258 4.786 4.527 0.000 0.000 0.297 266 F C 1.604 177.505 175.800 0.168 0.000 1.103 266 F CA 1.090 59.225 58.000 0.225 0.000 1.248 266 F CB -0.692 38.504 39.000 0.326 0.000 0.999 266 F HN 0.376 nan 8.300 nan 0.000 0.475 267 G N -0.344 108.571 108.800 0.192 0.000 2.693 267 G HA2 0.242 4.202 3.960 0.001 0.000 0.226 267 G HA3 0.242 4.202 3.960 0.001 0.000 0.226 267 G C 0.593 175.534 174.900 0.067 0.000 1.354 267 G CA -0.063 45.083 45.100 0.076 0.000 0.873 267 G HN 1.562 nan 8.290 nan 0.000 0.562 268 G N -1.393 107.420 108.800 0.021 0.000 2.564 268 G HA2 -0.116 3.844 3.960 0.001 0.000 0.273 268 G HA3 -0.116 3.844 3.960 0.001 0.000 0.273 268 G C 0.839 175.808 174.900 0.115 0.000 1.242 268 G CA 2.080 47.207 45.100 0.045 0.000 0.951 268 G HN 2.601 nan 8.290 nan 0.000 0.564 269 H N 0.240 119.349 119.070 0.065 0.000 2.292 269 H HA -0.127 4.430 4.556 0.000 0.000 0.292 269 H C 2.148 177.507 175.328 0.052 0.000 1.100 269 H CA 2.753 58.833 56.048 0.052 0.000 1.238 269 H CB -0.105 29.718 29.762 0.102 0.000 1.355 269 H HN 0.447 nan 8.280 nan 0.000 0.484 270 D N -0.070 120.607 120.400 0.461 0.000 2.310 270 D HA -0.027 4.613 4.640 0.001 0.000 0.212 270 D C 2.059 178.521 176.300 0.270 0.000 0.965 270 D CA 0.895 55.217 54.000 0.536 0.000 0.879 270 D CB -0.444 40.727 40.800 0.618 0.000 0.921 270 D HN 0.606 nan 8.370 nan 0.000 0.510 271 A N 1.464 124.356 122.820 0.121 0.000 2.070 271 A HA -0.214 4.106 4.320 0.001 0.000 0.220 271 A C 2.006 179.502 177.584 -0.147 0.000 1.159 271 A CA 1.428 53.480 52.037 0.024 0.000 0.656 271 A CB -0.537 18.477 19.000 0.022 0.000 0.800 271 A HN 0.386 nan 8.150 nan 0.000 0.453 272 K N -1.365 118.845 120.400 -0.317 0.000 2.360 272 K HA -0.076 4.245 4.320 0.001 0.000 0.201 272 K C 0.905 177.196 176.600 -0.515 0.000 1.046 272 K CA 1.343 57.350 56.287 -0.468 0.000 0.945 272 K CB -0.458 31.660 32.500 -0.637 0.000 0.750 272 K HN 0.336 nan 8.250 nan 0.000 0.464 273 F N 1.889 121.727 119.950 -0.187 0.000 2.748 273 F HA 0.228 4.755 4.527 0.000 0.000 0.299 273 F C 0.872 176.333 175.800 -0.566 0.000 1.154 273 F CA -0.254 57.613 58.000 -0.222 0.000 1.446 273 F CB -0.184 38.780 39.000 -0.061 0.000 1.112 273 F HN -0.126 nan 8.300 nan 0.000 0.584 274 I N 0.991 121.216 120.570 -0.574 0.000 2.533 274 I HA -0.038 4.132 4.170 0.001 0.000 0.284 274 I C 0.274 175.797 176.117 -0.991 0.000 1.109 274 I CA -0.351 60.204 61.300 -1.242 0.000 1.412 274 I CB 0.185 37.713 38.000 -0.786 0.000 1.396 274 I HN -0.122 nan 8.210 nan 0.000 0.543 275 D N 4.739 124.383 120.400 -1.261 0.000 2.401 275 D HA 0.005 4.645 4.640 0.001 0.000 0.254 275 D C 1.075 177.239 176.300 -0.226 0.000 1.192 275 D CA 0.475 54.214 54.000 -0.436 0.000 0.885 275 D CB 1.154 41.915 40.800 -0.065 0.000 1.147 275 D HN 0.442 nan 8.370 nan 0.000 0.478 276 S N 2.824 118.442 115.700 -0.137 0.000 2.370 276 S HA -0.155 4.315 4.470 0.001 0.000 0.226 276 S C 1.944 176.558 174.600 0.023 0.000 1.033 276 S CA 0.823 58.993 58.200 -0.050 0.000 1.011 276 S CB -0.172 63.000 63.200 -0.047 0.000 0.852 276 S HN 0.562 nan 8.310 nan 0.000 0.457 277 L N 1.246 122.483 121.223 0.024 0.000 2.046 277 L HA -0.152 4.189 4.340 0.001 0.000 0.208 277 L C 2.798 179.727 176.870 0.097 0.000 1.077 277 L CA 1.155 56.024 54.840 0.047 0.000 0.747 277 L CB -0.605 41.473 42.059 0.032 0.000 0.896 277 L HN 0.327 nan 8.230 nan 0.000 0.432 278 Q N -0.143 119.752 119.800 0.159 0.000 2.135 278 Q HA -0.285 4.056 4.340 0.001 0.000 0.204 278 Q C 2.071 178.370 176.000 0.499 0.000 0.981 278 Q CA 1.753 57.739 55.803 0.305 0.000 0.856 278 Q CB -0.148 28.883 28.738 0.488 0.000 0.902 278 Q HN 0.579 nan 8.270 nan 0.000 0.425 279 E N 0.659 121.111 120.200 0.420 0.000 2.072 279 E HA -0.157 4.194 4.350 0.001 0.000 0.191 279 E C 1.691 178.524 176.600 0.388 0.000 0.985 279 E CA 0.728 57.453 56.400 0.542 0.000 0.801 279 E CB 0.166 30.065 29.700 0.331 0.000 0.750 279 E HN 0.283 nan 8.360 nan 0.000 0.452 280 N N 0.599 119.426 118.700 0.211 0.000 2.244 280 N HA -0.136 4.605 4.740 0.001 0.000 0.183 280 N C 1.557 177.112 175.510 0.075 0.000 1.016 280 N CA 0.913 54.032 53.050 0.115 0.000 0.866 280 N CB -0.066 38.453 38.487 0.052 0.000 0.980 280 N HN 0.253 nan 8.380 nan 0.000 0.430 281 E N 0.551 120.776 120.200 0.041 0.000 2.058 281 E HA -0.142 4.209 4.350 0.001 0.000 0.194 281 E C 1.852 178.364 176.600 -0.146 0.000 0.997 281 E CA 0.923 57.251 56.400 -0.120 0.000 0.801 281 E CB -0.529 29.001 29.700 -0.282 0.000 0.746 281 E HN 0.381 nan 8.360 nan 0.000 0.450 282 F N 0.833 120.843 119.950 0.101 0.000 2.206 282 F HA 0.003 4.531 4.527 0.001 0.000 0.298 282 F C 2.634 178.519 175.800 0.142 0.000 1.090 282 F CA 0.752 58.797 58.000 0.075 0.000 1.323 282 F CB -0.328 38.775 39.000 0.171 0.000 1.028 282 F HN -0.063 nan 8.300 nan 0.000 0.492 283 R N 0.265 120.912 120.500 0.245 0.000 2.081 283 R HA -0.154 4.186 4.340 0.001 0.000 0.235 283 R C 2.230 178.511 176.300 -0.032 0.000 1.131 283 R CA 1.042 57.045 56.100 -0.163 0.000 0.960 283 R CB -0.432 29.744 30.300 -0.206 0.000 0.856 283 R HN 0.235 nan 8.270 nan 0.000 0.436 284 L N 0.213 121.435 121.223 -0.001 0.000 2.056 284 L HA -0.188 4.153 4.340 0.001 0.000 0.207 284 L C 1.995 178.882 176.870 0.027 0.000 1.078 284 L CA 1.721 56.551 54.840 -0.017 0.000 0.749 284 L CB -1.054 40.986 42.059 -0.031 0.000 0.901 284 L HN 0.235 nan 8.230 nan 0.000 0.433 285 Y N -0.025 120.198 120.300 -0.129 0.000 2.097 285 Y HA -0.332 4.218 4.550 0.000 0.000 0.282 285 Y C 2.489 178.305 175.900 -0.139 0.000 1.152 285 Y CA 2.159 60.136 58.100 -0.206 0.000 1.136 285 Y CB -0.633 37.594 38.460 -0.388 0.000 0.975 285 Y HN 0.192 nan 8.280 nan 0.000 0.498 286 Y N -1.605 118.793 120.300 0.164 0.000 2.439 286 Y HA -0.163 4.387 4.550 0.001 0.000 0.292 286 Y C 2.247 178.050 175.900 -0.163 0.000 1.130 286 Y CA 0.845 58.999 58.100 0.092 0.000 1.254 286 Y CB -1.263 37.398 38.460 0.335 0.000 1.000 286 Y HN 0.343 nan 8.280 nan 0.000 0.554 287 Y N 1.324 121.413 120.300 -0.353 0.000 2.114 287 Y HA -0.274 4.276 4.550 0.001 0.000 0.284 287 Y C 1.873 177.488 175.900 -0.475 0.000 1.143 287 Y CA 1.931 59.454 58.100 -0.962 0.000 1.135 287 Y CB -0.709 37.202 38.460 -0.915 0.000 0.980 287 Y HN 0.042 nan 8.280 nan 0.000 0.499 288 N N -0.045 118.444 118.700 -0.352 0.000 2.289 288 N HA -0.141 4.600 4.740 0.001 0.000 0.184 288 N C 1.611 176.947 175.510 -0.290 0.000 1.016 288 N CA 1.112 53.952 53.050 -0.350 0.000 0.872 288 N CB -0.094 38.254 38.487 -0.232 0.000 0.973 288 N HN 0.183 nan 8.380 nan 0.000 0.433 289 K N -0.086 120.189 120.400 -0.209 0.000 2.097 289 K HA 0.009 4.330 4.320 0.001 0.000 0.205 289 K C 1.459 178.077 176.600 0.030 0.000 1.050 289 K CA 0.743 56.990 56.287 -0.066 0.000 0.938 289 K CB -0.477 32.090 32.500 0.111 0.000 0.718 289 K HN 0.191 nan 8.250 nan 0.000 0.442 290 F N 1.851 121.645 119.950 -0.259 0.000 2.186 290 F HA -0.075 4.452 4.527 0.001 0.000 0.299 290 F C 2.141 177.696 175.800 -0.407 0.000 1.090 290 F CA 0.941 58.734 58.000 -0.344 0.000 1.307 290 F CB -0.417 38.493 39.000 -0.151 0.000 1.019 290 F HN -0.001 nan 8.300 nan 0.000 0.489 291 K N -0.004 120.245 120.400 -0.253 0.000 2.057 291 K HA -0.166 4.155 4.320 0.001 0.000 0.207 291 K C 1.709 178.182 176.600 -0.211 0.000 1.049 291 K CA 1.530 57.648 56.287 -0.281 0.000 0.931 291 K CB -0.264 32.007 32.500 -0.383 0.000 0.714 291 K HN 0.150 nan 8.250 nan 0.000 0.440 292 D N 1.055 121.332 120.400 -0.205 0.000 2.097 292 D HA -0.156 4.485 4.640 0.001 0.000 0.195 292 D C 1.909 178.080 176.300 -0.215 0.000 0.989 292 D CA 1.071 54.972 54.000 -0.164 0.000 0.827 292 D CB -0.240 40.480 40.800 -0.134 0.000 0.966 292 D HN 0.179 nan 8.370 nan 0.000 0.456 293 I N 1.250 121.598 120.570 -0.370 0.000 2.208 293 I HA -0.289 3.882 4.170 0.001 0.000 0.245 293 I C 2.474 178.326 176.117 -0.442 0.000 1.097 293 I CA 1.090 61.996 61.300 -0.656 0.000 1.363 293 I CB -0.180 37.137 38.000 -1.138 0.000 1.051 293 I HN -0.066 nan 8.210 nan 0.000 0.413 294 A N 0.093 122.730 122.820 -0.305 0.000 1.902 294 A HA -0.183 4.137 4.320 0.001 0.000 0.217 294 A C 2.479 180.050 177.584 -0.021 0.000 1.181 294 A CA 2.120 54.078 52.037 -0.131 0.000 0.623 294 A CB -0.671 18.300 19.000 -0.048 0.000 0.818 294 A HN 0.411 nan 8.150 nan 0.000 0.443 295 S N -0.211 115.461 115.700 -0.048 0.000 2.356 295 S HA -0.144 4.327 4.470 0.001 0.000 0.223 295 S C 2.029 176.642 174.600 0.022 0.000 1.032 295 S CA 1.788 59.986 58.200 -0.003 0.000 1.005 295 S CB -0.750 62.434 63.200 -0.026 0.000 0.867 295 S HN 0.675 nan 8.310 nan 0.000 0.449 296 T N 3.107 117.659 114.554 -0.003 0.000 2.699 296 T HA -0.049 4.301 4.350 0.001 0.000 0.268 296 T C 1.750 176.510 174.700 0.100 0.000 1.036 296 T CA 1.167 63.302 62.100 0.058 0.000 1.147 296 T CB -0.553 68.366 68.868 0.085 0.000 0.862 296 T HN 0.238 nan 8.240 nan 0.000 0.446 297 L N 1.029 122.304 121.223 0.086 0.000 2.046 297 L HA -0.134 4.207 4.340 0.001 0.000 0.208 297 L C 2.595 179.585 176.870 0.200 0.000 1.077 297 L CA 1.030 55.948 54.840 0.129 0.000 0.747 297 L CB -0.607 41.455 42.059 0.004 0.000 0.896 297 L HN 0.215 nan 8.230 nan 0.000 0.432 298 N N 0.398 119.220 118.700 0.203 0.000 2.120 298 N HA -0.174 4.567 4.740 0.001 0.000 0.188 298 N C 1.699 177.275 175.510 0.110 0.000 1.024 298 N CA 1.234 54.387 53.050 0.173 0.000 0.852 298 N CB -0.216 38.347 38.487 0.127 0.000 1.003 298 N HN 0.329 nan 8.380 nan 0.000 0.424 299 K N 0.708 121.161 120.400 0.089 0.000 2.280 299 K HA 0.049 4.370 4.320 0.001 0.000 0.202 299 K C 0.617 177.260 176.600 0.072 0.000 1.047 299 K CA 0.324 56.652 56.287 0.069 0.000 0.942 299 K CB -0.018 32.515 32.500 0.055 0.000 0.739 299 K HN 0.140 nan 8.250 nan 0.000 0.457 300 A N 1.481 124.354 122.820 0.088 0.000 2.440 300 A HA 0.091 4.412 4.320 0.001 0.000 0.251 300 A C 0.637 178.265 177.584 0.073 0.000 1.089 300 A CA 0.051 52.139 52.037 0.084 0.000 0.779 300 A CB 0.424 19.482 19.000 0.097 0.000 1.022 300 A HN 0.034 nan 8.150 nan 0.000 0.492 301 K N 0.682 121.121 120.400 0.064 0.000 2.550 301 K HA 0.179 4.500 4.320 0.001 0.000 0.205 301 K C 0.154 176.786 176.600 0.054 0.000 1.429 301 K CA 0.628 56.948 56.287 0.054 0.000 0.997 301 K CB 0.316 32.843 32.500 0.046 0.000 1.328 301 K HN 0.633 nan 8.250 nan 0.000 0.546 302 S N 0.783 116.519 115.700 0.059 0.000 2.664 302 S HA 0.681 5.151 4.470 0.001 0.000 0.304 302 S C -0.496 174.153 174.600 0.082 0.000 1.099 302 S CA -0.756 57.481 58.200 0.062 0.000 1.003 302 S CB 2.142 65.376 63.200 0.056 0.000 1.092 302 S HN 0.215 nan 8.310 nan 0.000 0.525 303 I N 1.018 121.644 120.570 0.093 0.000 2.775 303 I HA 0.483 4.653 4.170 0.001 0.000 0.295 303 I C -1.724 174.484 176.117 0.152 0.000 1.287 303 I CA -0.828 60.559 61.300 0.146 0.000 1.029 303 I CB 1.629 39.708 38.000 0.132 0.000 1.282 303 I HN 0.452 nan 8.210 nan 0.000 0.426 304 V N 6.349 126.384 119.914 0.202 0.000 2.612 304 V HA 0.990 5.110 4.120 0.001 0.000 0.301 304 V C 0.625 176.827 176.094 0.180 0.000 1.046 304 V CA 0.573 62.950 62.300 0.129 0.000 0.946 304 V CB 0.830 32.678 31.823 0.043 0.000 1.003 304 V HN 1.155 nan 8.190 nan 0.000 0.459 305 G N 3.179 112.040 108.800 0.103 0.000 2.409 305 G HA2 0.082 4.043 3.960 0.001 0.000 0.421 305 G HA3 0.082 4.043 3.960 0.001 0.000 0.421 305 G C 0.202 175.155 174.900 0.089 0.000 1.259 305 G CA 0.455 45.620 45.100 0.109 0.000 1.011 305 G HN 1.208 nan 8.290 nan 0.000 0.497 306 T N -4.976 109.624 114.554 0.077 0.000 3.272 306 T HA 0.228 4.579 4.350 0.001 0.000 0.247 306 T C 2.154 176.859 174.700 0.009 0.000 0.990 306 T CA 1.937 64.059 62.100 0.036 0.000 1.213 306 T CB -0.367 68.512 68.868 0.019 0.000 1.124 306 T HN 1.748 nan 8.240 nan 0.000 0.401 307 T N 0.973 115.525 114.554 -0.004 0.000 3.317 307 T HA 0.636 4.987 4.350 0.001 0.000 0.250 307 T C 0.407 175.020 174.700 -0.145 0.000 1.106 307 T CA -0.034 62.024 62.100 -0.070 0.000 0.986 307 T CB -0.476 68.348 68.868 -0.074 0.000 1.010 307 T HN 0.699 nan 8.240 nan 0.000 0.560 308 A N 1.719 124.494 122.820 -0.075 0.000 2.340 308 A HA 0.672 4.992 4.320 0.001 0.000 0.297 308 A C 0.355 177.906 177.584 -0.056 0.000 1.195 308 A CA -0.876 51.088 52.037 -0.122 0.000 0.769 308 A CB 0.946 19.911 19.000 -0.059 0.000 1.163 308 A HN 0.471 nan 8.150 nan 0.000 0.472 309 S N 2.003 117.671 115.700 -0.053 0.000 2.585 309 S HA 0.281 4.751 4.470 0.001 0.000 0.273 309 S C 1.030 175.642 174.600 0.020 0.000 1.339 309 S CA -0.303 57.902 58.200 0.008 0.000 1.028 309 S CB 0.746 63.964 63.200 0.030 0.000 0.906 309 S HN 1.268 nan 8.310 nan 0.000 0.528 310 L N 1.123 122.359 121.223 0.023 0.000 2.131 310 L HA -0.042 4.299 4.340 0.001 0.000 0.210 310 L C 2.565 179.458 176.870 0.038 0.000 1.092 310 L CA 2.051 56.900 54.840 0.016 0.000 0.759 310 L CB -1.352 40.733 42.059 0.044 0.000 0.903 310 L HN 0.972 nan 8.230 nan 0.000 0.435 311 Q N -1.326 118.512 119.800 0.064 0.000 2.079 311 Q HA -0.284 4.057 4.340 0.001 0.000 0.200 311 Q C 2.204 178.245 176.000 0.069 0.000 0.974 311 Q CA 2.145 57.997 55.803 0.082 0.000 0.840 311 Q CB -0.764 28.020 28.738 0.076 0.000 0.898 311 Q HN 0.648 nan 8.270 nan 0.000 0.430 312 Y N -0.383 119.878 120.300 -0.064 0.000 2.145 312 Y HA -0.223 4.328 4.550 0.001 0.000 0.286 312 Y C 1.820 177.602 175.900 -0.197 0.000 1.145 312 Y CA 2.018 60.053 58.100 -0.108 0.000 1.148 312 Y CB -0.030 38.361 38.460 -0.115 0.000 0.981 312 Y HN 0.140 nan 8.280 nan 0.000 0.507 313 M N 0.234 119.764 119.600 -0.115 0.000 2.132 313 M HA -0.187 4.293 4.480 0.001 0.000 0.263 313 M C 1.978 178.113 176.300 -0.276 0.000 1.065 313 M CA 1.676 56.746 55.300 -0.383 0.000 1.122 313 M CB -0.980 31.297 32.600 -0.538 0.000 1.365 313 M HN 0.232 nan 8.290 nan 0.000 0.411 314 K N 0.276 120.633 120.400 -0.072 0.000 2.063 314 K HA -0.173 4.148 4.320 0.001 0.000 0.208 314 K C 1.876 178.423 176.600 -0.088 0.000 1.048 314 K CA 1.450 57.738 56.287 0.000 0.000 0.928 314 K CB -0.374 32.255 32.500 0.215 0.000 0.713 314 K HN 0.426 nan 8.250 nan 0.000 0.442 315 N N 0.864 119.519 118.700 -0.076 0.000 2.188 315 N HA -0.146 4.594 4.740 0.001 0.000 0.184 315 N C 1.745 177.093 175.510 -0.269 0.000 1.018 315 N CA 0.974 53.958 53.050 -0.110 0.000 0.858 315 N CB 0.131 38.525 38.487 -0.155 0.000 0.989 315 N HN -0.045 nan 8.380 nan 0.000 0.426 316 V N 0.731 120.351 119.914 -0.489 0.000 2.332 316 V HA -0.205 3.915 4.120 0.001 0.000 0.248 316 V C 1.701 177.484 176.094 -0.519 0.000 1.055 316 V CA 1.579 63.514 62.300 -0.608 0.000 1.038 316 V CB -0.653 30.645 31.823 -0.874 0.000 0.651 316 V HN 0.256 nan 8.190 nan 0.000 0.450 317 F N 0.044 119.875 119.950 -0.199 0.000 2.512 317 F HA 0.056 4.584 4.527 0.001 0.000 0.296 317 F C 2.227 177.962 175.800 -0.109 0.000 1.110 317 F CA 1.026 58.957 58.000 -0.115 0.000 1.446 317 F CB -0.546 38.473 39.000 0.033 0.000 1.092 317 F HN 0.058 nan 8.300 nan 0.000 0.554 318 K N 0.760 121.115 120.400 -0.075 0.000 2.032 318 K HA -0.194 4.127 4.320 0.001 0.000 0.209 318 K C 1.927 178.557 176.600 0.051 0.000 1.048 318 K CA 1.655 57.925 56.287 -0.027 0.000 0.927 318 K CB -0.097 32.461 32.500 0.097 0.000 0.712 318 K HN 0.159 nan 8.250 nan 0.000 0.441 319 E N 0.851 121.040 120.200 -0.019 0.000 2.051 319 E HA -0.228 4.122 4.350 0.001 0.000 0.192 319 E C 2.064 178.663 176.600 -0.001 0.000 0.991 319 E CA 1.227 57.617 56.400 -0.017 0.000 0.799 319 E CB -0.091 29.557 29.700 -0.087 0.000 0.748 319 E HN 0.366 nan 8.360 nan 0.000 0.449 320 K N 0.207 120.557 120.400 -0.084 0.000 2.002 320 K HA -0.158 4.162 4.320 0.001 0.000 0.209 320 K C 1.577 178.117 176.600 -0.099 0.000 1.048 320 K CA 1.345 57.526 56.287 -0.177 0.000 0.930 320 K CB -0.135 32.075 32.500 -0.482 0.000 0.714 320 K HN 0.084 nan 8.250 nan 0.000 0.438 321 Y N 0.788 121.150 120.300 0.104 0.000 2.461 321 Y HA 0.278 4.829 4.550 0.001 0.000 0.277 321 Y C 0.009 176.042 175.900 0.221 0.000 1.182 321 Y CA -0.037 58.120 58.100 0.095 0.000 1.276 321 Y CB 0.037 38.363 38.460 -0.223 0.000 1.087 321 Y HN 0.032 nan 8.280 nan 0.000 0.519 322 L N 0.498 121.883 121.223 0.270 0.000 3.677 322 L HA -0.287 4.053 4.340 0.001 0.000 0.464 322 L C -0.588 176.438 176.870 0.259 0.000 1.278 322 L CA 0.088 55.070 54.840 0.236 0.000 0.806 322 L CB -1.680 40.520 42.059 0.235 0.000 1.610 322 L HN 0.228 nan 8.230 nan 0.000 0.867 323 L N -0.478 120.891 121.223 0.244 0.000 2.436 323 L HA 0.305 4.646 4.340 0.001 0.000 0.265 323 L C 1.065 178.096 176.870 0.268 0.000 1.168 323 L CA -0.004 54.992 54.840 0.260 0.000 0.815 323 L CB 1.259 43.460 42.059 0.236 0.000 1.109 323 L HN 0.160 nan 8.230 nan 0.000 0.462 324 S N 1.015 116.860 115.700 0.243 0.000 2.554 324 S HA 0.294 4.764 4.470 0.001 0.000 0.278 324 S C -0.370 174.335 174.600 0.174 0.000 1.242 324 S CA -0.594 57.715 58.200 0.182 0.000 1.051 324 S CB 1.360 64.638 63.200 0.131 0.000 0.986 324 S HN 0.548 nan 8.310 nan 0.000 0.502 325 E N 1.980 122.224 120.200 0.074 0.000 2.224 325 E HA 0.297 4.648 4.350 0.001 0.000 0.265 325 E C -1.218 175.328 176.600 -0.090 0.000 0.878 325 E CA -0.794 55.546 56.400 -0.100 0.000 0.759 325 E CB 0.913 30.517 29.700 -0.160 0.000 1.164 325 E HN 0.670 nan 8.360 nan 0.000 0.414 326 D N 2.283 122.611 120.400 -0.120 0.000 2.447 326 D HA 0.090 4.731 4.640 0.001 0.000 0.265 326 D C 0.833 177.083 176.300 -0.084 0.000 1.250 326 D CA -0.236 53.720 54.000 -0.074 0.000 1.046 326 D CB 0.328 41.093 40.800 -0.057 0.000 1.095 326 D HN 0.342 nan 8.370 nan 0.000 0.555 327 T N -0.952 113.569 114.554 -0.054 0.000 2.759 327 T HA -0.199 4.151 4.350 0.001 0.000 0.269 327 T C 1.775 176.438 174.700 -0.061 0.000 1.042 327 T CA 1.754 63.826 62.100 -0.047 0.000 1.140 327 T CB -0.472 68.378 68.868 -0.029 0.000 0.864 327 T HN 0.485 nan 8.240 nan 0.000 0.455 328 S N -0.169 115.491 115.700 -0.067 0.000 2.474 328 S HA 0.158 4.628 4.470 0.001 0.000 0.235 328 S C 1.772 176.310 174.600 -0.102 0.000 0.997 328 S CA 1.263 59.422 58.200 -0.067 0.000 0.949 328 S CB -0.598 62.570 63.200 -0.055 0.000 0.766 328 S HN 0.850 nan 8.310 nan 0.000 0.517 329 G N 0.739 109.440 108.800 -0.165 0.000 2.163 329 G HA2 -0.215 3.746 3.960 0.001 0.000 0.213 329 G HA3 -0.215 3.746 3.960 0.001 0.000 0.213 329 G C -0.034 174.595 174.900 -0.451 0.000 0.991 329 G CA 0.211 45.146 45.100 -0.274 0.000 0.653 329 G HN 0.675 nan 8.290 nan 0.000 0.518 330 K N 0.224 120.433 120.400 -0.317 0.000 2.249 330 K HA 0.622 4.942 4.320 0.001 0.000 0.280 330 K C -0.454 175.952 176.600 -0.324 0.000 1.033 330 K CA -0.621 55.512 56.287 -0.257 0.000 0.946 330 K CB 0.235 32.678 32.500 -0.096 0.000 1.005 330 K HN -0.052 nan 8.250 nan 0.000 0.469 331 F N 1.496 121.458 119.950 0.020 0.000 2.397 331 F HA 0.318 4.846 4.527 0.001 0.000 0.331 331 F C 0.539 176.346 175.800 0.010 0.000 1.090 331 F CA -0.106 57.908 58.000 0.024 0.000 1.065 331 F CB 1.864 40.881 39.000 0.029 0.000 1.184 331 F HN 0.639 nan 8.300 nan 0.000 0.499 332 S N 0.189 116.026 115.700 0.229 0.000 2.596 332 S HA 0.748 5.219 4.470 0.001 0.000 0.270 332 S C -1.612 173.065 174.600 0.129 0.000 1.155 332 S CA -1.005 57.268 58.200 0.121 0.000 0.827 332 S CB 1.301 64.549 63.200 0.080 0.000 1.130 332 S HN 0.317 nan 8.310 nan 0.000 0.467 333 V N 2.215 122.170 119.914 0.069 0.000 2.407 333 V HA 0.411 4.531 4.120 0.001 0.000 0.278 333 V C -0.293 175.907 176.094 0.176 0.000 1.037 333 V CA -0.387 61.981 62.300 0.113 0.000 0.900 333 V CB 1.179 32.978 31.823 -0.041 0.000 0.983 333 V HN 0.956 nan 8.190 nan 0.000 0.459 334 D N 3.960 124.499 120.400 0.231 0.000 2.316 334 D HA 0.154 4.795 4.640 0.001 0.000 0.245 334 D C 0.923 177.395 176.300 0.287 0.000 1.171 334 D CA -0.411 53.719 54.000 0.217 0.000 0.856 334 D CB 1.637 42.547 40.800 0.183 0.000 1.090 334 D HN 0.471 nan 8.370 nan 0.000 0.476 335 K N 4.299 124.849 120.400 0.249 0.000 2.211 335 K HA -0.089 4.232 4.320 0.001 0.000 0.204 335 K C 1.606 178.323 176.600 0.196 0.000 1.047 335 K CA 0.830 57.242 56.287 0.208 0.000 0.935 335 K CB -0.213 32.283 32.500 -0.008 0.000 0.728 335 K HN 0.428 nan 8.250 nan 0.000 0.452 336 L N 0.710 122.023 121.223 0.150 0.000 2.044 336 L HA -0.086 4.255 4.340 0.001 0.000 0.205 336 L C 1.744 178.696 176.870 0.137 0.000 1.075 336 L CA 1.806 56.714 54.840 0.113 0.000 0.747 336 L CB -0.600 41.507 42.059 0.080 0.000 0.903 336 L HN 0.248 nan 8.230 nan 0.000 0.435 337 K N -1.033 119.471 120.400 0.174 0.000 2.057 337 K HA -0.238 4.082 4.320 0.001 0.000 0.207 337 K C 2.004 178.741 176.600 0.227 0.000 1.049 337 K CA 1.581 57.976 56.287 0.181 0.000 0.931 337 K CB -0.360 32.263 32.500 0.204 0.000 0.714 337 K HN 0.162 nan 8.250 nan 0.000 0.440 338 F N 2.790 122.844 119.950 0.174 0.000 2.102 338 F HA -0.224 4.303 4.527 0.000 0.000 0.298 338 F C 1.580 177.452 175.800 0.120 0.000 1.105 338 F CA 1.625 59.740 58.000 0.191 0.000 1.239 338 F CB -0.127 39.016 39.000 0.238 0.000 0.991 338 F HN -0.014 nan 8.300 nan 0.000 0.474 339 D N 0.592 121.062 120.400 0.115 0.000 2.123 339 D HA -0.170 4.471 4.640 0.001 0.000 0.196 339 D C 2.220 178.482 176.300 -0.063 0.000 0.992 339 D CA 1.194 55.185 54.000 -0.013 0.000 0.833 339 D CB -0.275 40.559 40.800 0.057 0.000 0.954 339 D HN 0.244 nan 8.370 nan 0.000 0.455 340 K N 0.339 120.725 120.400 -0.023 0.000 2.009 340 K HA -0.129 4.191 4.320 0.001 0.000 0.210 340 K C 2.169 178.709 176.600 -0.100 0.000 1.049 340 K CA 0.386 56.647 56.287 -0.044 0.000 0.929 340 K CB -0.850 31.646 32.500 -0.007 0.000 0.714 340 K HN 0.162 nan 8.250 nan 0.000 0.440 341 L N 0.474 121.642 121.223 -0.091 0.000 2.012 341 L HA -0.206 4.135 4.340 0.001 0.000 0.210 341 L C 2.382 179.112 176.870 -0.232 0.000 1.073 341 L CA 1.676 56.438 54.840 -0.130 0.000 0.748 341 L CB -0.872 41.184 42.059 -0.005 0.000 0.891 341 L HN 0.153 nan 8.230 nan 0.000 0.431 342 Y N 0.442 120.459 120.300 -0.472 0.000 2.128 342 Y HA -0.317 4.233 4.550 0.001 0.000 0.284 342 Y C 2.777 178.494 175.900 -0.304 0.000 1.154 342 Y CA 2.505 60.314 58.100 -0.485 0.000 1.149 342 Y CB -0.177 37.829 38.460 -0.756 0.000 0.976 342 Y HN 0.283 nan 8.280 nan 0.000 0.505 343 K N -0.609 119.714 120.400 -0.128 0.000 2.057 343 K HA -0.209 4.112 4.320 0.001 0.000 0.207 343 K C 2.139 178.575 176.600 -0.273 0.000 1.049 343 K CA 1.602 57.801 56.287 -0.146 0.000 0.931 343 K CB -0.214 32.235 32.500 -0.084 0.000 0.714 343 K HN 0.257 nan 8.250 nan 0.000 0.440 344 M N 0.836 120.231 119.600 -0.342 0.000 2.065 344 M HA -0.194 4.286 4.480 0.001 0.000 0.259 344 M C 2.188 177.996 176.300 -0.821 0.000 1.069 344 M CA 1.642 56.590 55.300 -0.586 0.000 1.110 344 M CB -0.623 31.656 32.600 -0.534 0.000 1.328 344 M HN 0.255 nan 8.290 nan 0.000 0.405 345 L N -0.806 120.090 121.223 -0.545 0.000 2.141 345 L HA -0.177 4.163 4.340 0.001 0.000 0.209 345 L C 2.392 179.199 176.870 -0.106 0.000 1.094 345 L CA 1.725 56.387 54.840 -0.296 0.000 0.763 345 L CB -0.683 41.220 42.059 -0.259 0.000 0.908 345 L HN 0.464 nan 8.230 nan 0.000 0.437 346 T N -5.514 108.870 114.554 -0.284 0.000 3.000 346 T HA 0.099 4.450 4.350 0.001 0.000 0.248 346 T C 1.490 176.129 174.700 -0.102 0.000 1.034 346 T CA -0.026 61.936 62.100 -0.230 0.000 1.060 346 T CB 0.329 68.885 68.868 -0.520 0.000 0.983 346 T HN 0.235 nan 8.240 nan 0.000 0.482 347 E N 0.342 120.459 120.200 -0.138 0.000 2.332 347 E HA 0.361 4.711 4.350 0.001 0.000 0.202 347 E C 1.868 178.413 176.600 -0.092 0.000 0.877 347 E CA 0.083 56.434 56.400 -0.081 0.000 0.979 347 E CB 0.440 30.097 29.700 -0.071 0.000 0.969 347 E HN 0.413 nan 8.360 nan 0.000 0.495 348 I N 0.557 121.017 120.570 -0.184 0.000 2.339 348 I HA -0.099 4.072 4.170 0.001 0.000 0.245 348 I C 0.312 176.383 176.117 -0.077 0.000 1.096 348 I CA 0.486 61.673 61.300 -0.187 0.000 1.408 348 I CB 0.089 37.903 38.000 -0.311 0.000 1.092 348 I HN 0.016 nan 8.210 nan 0.000 0.423 349 Y N 3.362 123.605 120.300 -0.095 0.000 2.620 349 Y HA 0.192 4.743 4.550 0.001 0.000 0.352 349 Y C 0.817 176.722 175.900 0.008 0.000 1.140 349 Y CA -0.993 57.075 58.100 -0.053 0.000 1.529 349 Y CB -1.069 37.374 38.460 -0.028 0.000 1.321 349 Y HN 0.086 nan 8.280 nan 0.000 0.501 350 T N -2.384 112.271 114.554 0.169 0.000 2.906 350 T HA 0.300 4.650 4.350 0.001 0.000 0.295 350 T C 0.886 175.704 174.700 0.197 0.000 1.075 350 T CA -0.946 61.228 62.100 0.124 0.000 1.005 350 T CB 2.199 71.095 68.868 0.047 0.000 1.136 350 T HN 0.494 nan 8.240 nan 0.000 0.498 351 E N 0.576 120.846 120.200 0.117 0.000 2.085 351 E HA -0.246 4.105 4.350 0.001 0.000 0.194 351 E C 1.330 177.945 176.600 0.026 0.000 0.994 351 E CA 1.890 58.366 56.400 0.127 0.000 0.801 351 E CB -0.171 29.591 29.700 0.103 0.000 0.743 351 E HN 0.821 nan 8.360 nan 0.000 0.453 352 D N 0.167 120.480 120.400 -0.144 0.000 2.106 352 D HA -0.205 4.435 4.640 0.001 0.000 0.191 352 D C 1.727 178.016 176.300 -0.017 0.000 0.997 352 D CA 1.735 55.649 54.000 -0.143 0.000 0.834 352 D CB -0.156 40.557 40.800 -0.146 0.000 0.956 352 D HN 0.147 nan 8.370 nan 0.000 0.448 353 N N -0.744 117.959 118.700 0.004 0.000 2.188 353 N HA -0.128 4.612 4.740 0.001 0.000 0.184 353 N C 1.719 177.233 175.510 0.007 0.000 1.018 353 N CA 0.563 53.617 53.050 0.006 0.000 0.858 353 N CB -0.466 37.993 38.487 -0.046 0.000 0.989 353 N HN 0.287 nan 8.380 nan 0.000 0.426 354 F N 0.997 120.936 119.950 -0.018 0.000 2.171 354 F HA -0.101 4.426 4.527 0.001 0.000 0.300 354 F C 2.357 178.137 175.800 -0.035 0.000 1.090 354 F CA 0.610 58.528 58.000 -0.136 0.000 1.293 354 F CB -0.569 38.380 39.000 -0.084 0.000 1.013 354 F HN -0.181 nan 8.300 nan 0.000 0.486 355 V N 0.151 120.217 119.914 0.254 0.000 2.392 355 V HA -0.320 3.800 4.120 0.001 0.000 0.249 355 V C 2.183 178.373 176.094 0.161 0.000 1.059 355 V CA 1.877 64.317 62.300 0.232 0.000 1.051 355 V CB -0.658 31.223 31.823 0.096 0.000 0.658 355 V HN 0.310 nan 8.190 nan 0.000 0.455 356 K N -0.771 119.677 120.400 0.080 0.000 2.097 356 K HA -0.123 4.197 4.320 0.001 0.000 0.205 356 K C 2.072 178.636 176.600 -0.061 0.000 1.050 356 K CA 1.566 57.851 56.287 -0.003 0.000 0.938 356 K CB -0.311 32.147 32.500 -0.070 0.000 0.718 356 K HN 0.375 nan 8.250 nan 0.000 0.442 357 F N -0.097 119.759 119.950 -0.156 0.000 2.206 357 F HA -0.086 4.442 4.527 0.001 0.000 0.298 357 F C 1.839 177.582 175.800 -0.096 0.000 1.090 357 F CA 1.075 58.946 58.000 -0.215 0.000 1.323 357 F CB -0.142 38.599 39.000 -0.431 0.000 1.028 357 F HN -0.093 nan 8.300 nan 0.000 0.492 358 F N 0.232 120.339 119.950 0.263 0.000 2.456 358 F HA 0.026 4.553 4.527 0.000 0.000 0.298 358 F C 1.035 176.935 175.800 0.167 0.000 1.104 358 F CA 0.247 58.367 58.000 0.201 0.000 1.435 358 F CB -1.001 38.118 39.000 0.199 0.000 1.078 358 F HN -0.181 nan 8.300 nan 0.000 0.546 359 K N 0.187 120.772 120.400 0.308 0.000 3.257 359 K HA -0.132 4.188 4.320 0.001 0.000 0.270 359 K C -0.500 176.346 176.600 0.410 0.000 0.984 359 K CA 0.481 56.932 56.287 0.274 0.000 0.739 359 K CB -2.010 30.605 32.500 0.192 0.000 1.351 359 K HN 0.225 nan 8.250 nan 0.000 0.463 360 V N -2.828 117.300 119.914 0.356 0.000 3.103 360 V HA 0.683 4.803 4.120 0.001 0.000 0.318 360 V C 0.155 176.165 176.094 -0.139 0.000 1.114 360 V CA -1.446 61.029 62.300 0.291 0.000 1.020 360 V CB 1.756 33.735 31.823 0.260 0.000 1.085 360 V HN 0.149 nan 8.190 nan 0.000 0.446 361 L N 2.532 123.403 121.223 -0.587 0.000 2.350 361 L HA 0.647 4.988 4.340 0.001 0.000 0.275 361 L C -0.295 176.477 176.870 -0.163 0.000 1.099 361 L CA 0.651 55.065 54.840 -0.709 0.000 0.808 361 L CB 0.811 42.221 42.059 -1.081 0.000 1.149 361 L HN 1.035 nan 8.230 nan 0.000 0.442 362 N N 1.242 119.758 118.700 -0.307 0.000 2.396 362 N HA 0.418 5.159 4.740 0.001 0.000 0.275 362 N C -1.427 173.567 175.510 -0.861 0.000 1.218 362 N CA -0.850 51.870 53.050 -0.551 0.000 0.812 362 N CB 1.676 40.033 38.487 -0.217 0.000 1.592 362 N HN 0.584 nan 8.380 nan 0.000 0.480 363 R N 1.548 121.305 120.500 -1.239 0.000 2.698 363 R HA 0.149 4.489 4.340 0.001 0.000 0.266 363 R C -0.029 176.195 176.300 -0.126 0.000 1.026 363 R CA 0.020 55.723 56.100 -0.662 0.000 1.102 363 R CB 0.485 30.513 30.300 -0.453 0.000 0.978 363 R HN 0.421 nan 8.270 nan 0.000 0.436 364 K N 0.944 121.328 120.400 -0.027 0.000 2.305 364 K HA 0.016 4.336 4.320 0.001 0.000 0.199 364 K C 0.536 177.283 176.600 0.245 0.000 1.047 364 K CA 0.814 57.146 56.287 0.074 0.000 0.976 364 K CB 0.152 32.661 32.500 0.015 0.000 0.765 364 K HN 0.717 nan 8.250 nan 0.000 0.474 365 T N -1.322 113.342 114.554 0.182 0.000 2.893 365 T HA 0.228 4.578 4.350 0.001 0.000 0.291 365 T C 0.443 174.976 174.700 -0.277 0.000 1.028 365 T CA -0.768 61.407 62.100 0.124 0.000 0.995 365 T CB 1.024 69.920 68.868 0.047 0.000 1.051 365 T HN 0.136 nan 8.240 nan 0.000 0.470 366 Y N 4.247 124.126 120.300 -0.703 0.000 2.128 366 Y HA 0.181 4.731 4.550 0.000 0.000 0.284 366 Y C 0.717 176.231 175.900 -0.644 0.000 1.154 366 Y CA 1.330 58.715 58.100 -1.190 0.000 1.149 366 Y CB -0.009 37.987 38.460 -0.773 0.000 0.976 366 Y HN 0.499 nan 8.280 nan 0.000 0.505 367 L N 2.339 123.270 121.223 -0.486 0.000 2.410 367 L HA 0.044 4.384 4.340 0.001 0.000 0.273 367 L C -0.330 176.058 176.870 -0.803 0.000 1.152 367 L CA -0.062 54.372 54.840 -0.677 0.000 0.855 367 L CB 0.116 41.824 42.059 -0.584 0.000 1.129 367 L HN 0.271 nan 8.230 nan 0.000 0.463 368 N N 2.860 121.087 118.700 -0.789 0.000 2.558 368 N HA 0.228 4.968 4.740 0.001 0.000 0.242 368 N C -0.103 175.118 175.510 -0.482 0.000 0.979 368 N CA -0.366 52.371 53.050 -0.521 0.000 0.931 368 N CB 0.655 38.936 38.487 -0.343 0.000 1.122 368 N HN 0.295 nan 8.380 nan 0.000 0.508 369 F N 0.335 120.253 119.950 -0.054 0.000 2.765 369 F HA 0.296 4.824 4.527 0.001 0.000 0.302 369 F C 0.499 176.290 175.800 -0.015 0.000 1.111 369 F CA -0.078 57.900 58.000 -0.036 0.000 1.359 369 F CB 0.490 39.474 39.000 -0.027 0.000 1.097 369 F HN 0.281 nan 8.300 nan 0.000 0.577 370 D N 0.661 121.130 120.400 0.116 0.000 2.861 370 D HA 0.107 4.747 4.640 0.001 0.000 0.357 370 D C -0.103 176.234 176.300 0.063 0.000 1.250 370 D CA -0.056 54.000 54.000 0.094 0.000 0.802 370 D CB 0.459 41.328 40.800 0.115 0.000 1.141 370 D HN 0.158 nan 8.370 nan 0.000 0.489 371 K N 0.714 121.125 120.400 0.018 0.000 2.258 371 K HA 0.612 4.932 4.320 0.001 0.000 0.264 371 K C -0.001 176.591 176.600 -0.014 0.000 1.007 371 K CA -0.144 56.144 56.287 0.001 0.000 0.941 371 K CB 1.416 33.883 32.500 -0.057 0.000 0.966 371 K HN 0.160 nan 8.250 nan 0.000 0.480 372 A N 1.335 124.144 122.820 -0.018 0.000 2.606 372 A HA 0.638 4.959 4.320 0.001 0.000 0.293 372 A C -1.482 175.935 177.584 -0.280 0.000 1.082 372 A CA -0.754 51.159 52.037 -0.207 0.000 0.685 372 A CB 1.565 20.419 19.000 -0.243 0.000 1.284 372 A HN 0.337 nan 8.150 nan 0.000 0.408 373 V N 0.565 120.126 119.914 -0.587 0.000 2.638 373 V HA 0.719 4.839 4.120 0.001 0.000 0.306 373 V C -1.359 174.290 176.094 -0.741 0.000 1.052 373 V CA -0.358 61.669 62.300 -0.455 0.000 0.885 373 V CB 1.294 32.955 31.823 -0.270 0.000 0.999 373 V HN 0.717 nan 8.190 nan 0.000 0.424 374 F N 1.914 121.827 119.950 -0.062 0.000 2.565 374 F HA 0.661 5.188 4.527 0.000 0.000 0.313 374 F C 0.016 175.780 175.800 -0.060 0.000 1.091 374 F CA -1.026 56.957 58.000 -0.028 0.000 0.915 374 F CB 2.061 41.107 39.000 0.077 0.000 1.208 374 F HN 0.319 nan 8.300 nan 0.000 0.453 375 K N 3.933 124.355 120.400 0.036 0.000 2.276 375 K HA 0.639 4.959 4.320 0.001 0.000 0.283 375 K C -0.840 175.653 176.600 -0.178 0.000 1.044 375 K CA -0.142 55.994 56.287 -0.252 0.000 0.944 375 K CB 0.346 32.688 32.500 -0.264 0.000 1.012 375 K HN 0.651 nan 8.250 nan 0.000 0.472 376 I N -0.346 120.057 120.570 -0.279 0.000 3.174 376 I HA 0.617 4.787 4.170 0.001 0.000 0.313 376 I C -1.167 174.820 176.117 -0.217 0.000 1.155 376 I CA -1.147 60.023 61.300 -0.217 0.000 0.977 376 I CB 2.429 40.366 38.000 -0.104 0.000 1.248 376 I HN 0.452 nan 8.210 nan 0.000 0.453 377 N N 2.241 120.842 118.700 -0.164 0.000 2.581 377 N HA 0.387 5.127 4.740 0.001 0.000 0.279 377 N C -0.483 174.950 175.510 -0.129 0.000 1.124 377 N CA -0.423 52.542 53.050 -0.142 0.000 0.833 377 N CB 1.493 39.914 38.487 -0.110 0.000 1.338 377 N HN 0.721 nan 8.380 nan 0.000 0.533 378 I N 2.709 123.151 120.570 -0.213 0.000 3.059 378 I HA -0.006 4.164 4.170 0.001 0.000 0.270 378 I C 1.865 177.884 176.117 -0.164 0.000 1.238 378 I CA 0.550 61.643 61.300 -0.345 0.000 1.478 378 I CB 0.114 37.693 38.000 -0.702 0.000 1.097 378 I HN 0.410 nan 8.210 nan 0.000 0.455 379 V N 1.155 121.004 119.914 -0.109 0.000 2.307 379 V HA -0.068 4.052 4.120 0.001 0.000 0.245 379 V C -1.415 174.671 176.094 -0.013 0.000 1.045 379 V CA 0.934 63.202 62.300 -0.053 0.000 1.024 379 V CB -1.702 30.094 31.823 -0.045 0.000 0.651 379 V HN 0.267 nan 8.190 nan 0.000 0.449 380 P HA 0.104 nan 4.420 nan 0.000 0.268 380 P C 0.297 177.613 177.300 0.026 0.000 1.204 380 P CA 0.137 63.240 63.100 0.006 0.000 0.768 380 P CB 0.548 32.248 31.700 -0.001 0.000 0.842 381 K N 2.295 122.712 120.400 0.029 0.000 2.147 381 K HA -0.118 4.202 4.320 0.001 0.000 0.205 381 K C 1.578 178.200 176.600 0.038 0.000 1.049 381 K CA 1.291 57.600 56.287 0.038 0.000 0.936 381 K CB -1.027 31.494 32.500 0.034 0.000 0.722 381 K HN 0.378 nan 8.250 nan 0.000 0.446 382 V N -0.995 118.937 119.914 0.031 0.000 2.720 382 V HA -0.177 3.943 4.120 0.001 0.000 0.256 382 V C 1.236 177.357 176.094 0.046 0.000 1.082 382 V CA 1.718 64.037 62.300 0.031 0.000 1.101 382 V CB -0.471 31.364 31.823 0.020 0.000 0.693 382 V HN 0.183 nan 8.190 nan 0.000 0.479 383 N N -1.241 117.494 118.700 0.058 0.000 2.387 383 N HA 0.177 4.917 4.740 0.001 0.000 0.176 383 N C -0.153 175.459 175.510 0.170 0.000 1.022 383 N CA 0.785 53.894 53.050 0.098 0.000 0.883 383 N CB 0.345 38.870 38.487 0.064 0.000 1.019 383 N HN 0.739 nan 8.380 nan 0.000 0.435 384 Y N -0.229 120.026 120.300 -0.075 0.000 2.409 384 Y HA 0.312 4.862 4.550 0.000 0.000 0.321 384 Y C -1.256 174.566 175.900 -0.129 0.000 1.209 384 Y CA -1.057 56.928 58.100 -0.190 0.000 1.086 384 Y CB 0.857 39.084 38.460 -0.387 0.000 1.320 384 Y HN -0.046 nan 8.280 nan 0.000 0.440 385 T N 2.554 116.909 114.554 -0.333 0.000 2.924 385 T HA 0.455 4.805 4.350 0.001 0.000 0.291 385 T C 0.982 175.522 174.700 -0.267 0.000 1.045 385 T CA -0.712 61.294 62.100 -0.156 0.000 1.015 385 T CB 1.527 70.368 68.868 -0.045 0.000 1.103 385 T HN 0.644 nan 8.240 nan 0.000 0.496 386 I N -0.141 120.341 120.570 -0.146 0.000 2.194 386 I HA -0.210 3.960 4.170 0.001 0.000 0.246 386 I C 1.738 177.640 176.117 -0.359 0.000 1.093 386 I CA 1.859 62.996 61.300 -0.272 0.000 1.355 386 I CB -0.330 37.426 38.000 -0.406 0.000 1.046 386 I HN 0.706 nan 8.210 nan 0.000 0.413 387 Y N -0.682 119.590 120.300 -0.046 0.000 2.448 387 Y HA -0.045 4.506 4.550 0.001 0.000 0.289 387 Y C 1.743 177.616 175.900 -0.045 0.000 1.114 387 Y CA 0.433 58.527 58.100 -0.010 0.000 1.235 387 Y CB 0.119 38.584 38.460 0.008 0.000 1.045 387 Y HN 0.108 nan 8.280 nan 0.000 0.554 388 D N -1.419 118.970 120.400 -0.019 0.000 2.469 388 D HA 0.203 4.843 4.640 0.001 0.000 0.213 388 D C 1.555 177.707 176.300 -0.247 0.000 1.135 388 D CA 0.898 54.862 54.000 -0.060 0.000 0.834 388 D CB 0.446 41.236 40.800 -0.016 0.000 1.009 388 D HN 0.303 nan 8.370 nan 0.000 0.507 389 G N 1.582 109.994 108.800 -0.647 0.000 2.611 389 G HA2 -0.397 3.563 3.960 0.001 0.000 0.301 389 G HA3 -0.397 3.563 3.960 0.001 0.000 0.301 389 G C 0.810 175.164 174.900 -0.909 0.000 1.233 389 G CA 0.439 44.736 45.100 -1.337 0.000 0.993 389 G HN 0.232 nan 8.290 nan 0.000 0.553 390 F N 1.821 121.674 119.950 -0.163 0.000 2.456 390 F HA 0.189 4.717 4.527 0.001 0.000 0.298 390 F C 1.945 177.781 175.800 0.061 0.000 1.104 390 F CA 0.965 59.012 58.000 0.078 0.000 1.435 390 F CB -0.033 39.131 39.000 0.275 0.000 1.078 390 F HN 0.131 nan 8.300 nan 0.000 0.546 391 N N 2.146 120.973 118.700 0.212 0.000 3.254 391 N HA 0.111 4.851 4.740 0.001 0.000 0.308 391 N C -0.408 175.148 175.510 0.078 0.000 1.281 391 N CA 0.122 53.272 53.050 0.165 0.000 1.212 391 N CB -0.219 38.380 38.487 0.187 0.000 1.478 391 N HN 0.200 nan 8.380 nan 0.000 0.548 392 L N 1.625 122.888 121.223 0.067 0.000 2.584 392 L HA 0.017 4.357 4.340 0.001 0.000 0.272 392 L C 1.488 178.376 176.870 0.029 0.000 1.195 392 L CA -0.176 54.684 54.840 0.033 0.000 0.920 392 L CB 0.086 42.167 42.059 0.038 0.000 1.173 392 L HN 0.252 nan 8.230 nan 0.000 0.489 393 R N 2.989 123.501 120.500 0.020 0.000 2.756 393 R HA -0.054 4.286 4.340 0.001 0.000 0.264 393 R C 0.519 176.824 176.300 0.009 0.000 1.026 393 R CA -0.253 55.853 56.100 0.010 0.000 1.121 393 R CB 0.069 30.371 30.300 0.004 0.000 0.999 393 R HN 0.724 nan 8.270 nan 0.000 0.449 394 N N -0.666 118.036 118.700 0.003 0.000 2.725 394 N HA -0.182 4.558 4.740 0.001 0.000 0.249 394 N C -1.382 174.133 175.510 0.008 0.000 1.103 394 N CA 1.669 54.720 53.050 0.003 0.000 0.707 394 N CB -0.847 37.641 38.487 0.001 0.000 1.043 394 N HN 0.975 nan 8.380 nan 0.000 0.553 395 T N -3.929 110.632 114.554 0.012 0.000 2.838 395 T HA 0.521 4.871 4.350 0.001 0.000 0.292 395 T C 0.850 175.560 174.700 0.016 0.000 1.113 395 T CA -0.231 61.879 62.100 0.017 0.000 1.008 395 T CB 0.759 69.642 68.868 0.026 0.000 1.259 395 T HN 0.107 nan 8.240 nan 0.000 0.520 396 N N 0.077 118.788 118.700 0.018 0.000 2.515 396 N HA 0.106 4.847 4.740 0.001 0.000 0.191 396 N C 1.108 176.634 175.510 0.027 0.000 1.182 396 N CA 0.248 53.308 53.050 0.017 0.000 0.879 396 N CB -0.527 37.968 38.487 0.013 0.000 0.984 396 N HN 0.604 nan 8.380 nan 0.000 0.453 397 L N -1.176 120.071 121.223 0.040 0.000 2.585 397 L HA 0.368 4.709 4.340 0.001 0.000 0.226 397 L C 2.076 178.985 176.870 0.064 0.000 1.113 397 L CA 0.194 55.074 54.840 0.067 0.000 0.876 397 L CB -0.105 42.010 42.059 0.093 0.000 1.072 397 L HN 0.276 nan 8.230 nan 0.000 0.468 398 A N 0.675 123.514 122.820 0.031 0.000 1.968 398 A HA 0.206 4.527 4.320 0.001 0.000 0.217 398 A C 1.382 178.945 177.584 -0.034 0.000 1.169 398 A CA 1.054 53.096 52.037 0.009 0.000 0.638 398 A CB -0.210 18.789 19.000 -0.001 0.000 0.812 398 A HN 0.301 nan 8.150 nan 0.000 0.446 399 A N -1.310 121.487 122.820 -0.038 0.000 2.295 399 A HA 0.517 4.837 4.320 0.001 0.000 0.318 399 A C 0.464 177.989 177.584 -0.098 0.000 1.134 399 A CA -0.227 51.757 52.037 -0.088 0.000 0.827 399 A CB 0.163 19.131 19.000 -0.053 0.000 1.136 399 A HN 0.469 nan 8.150 nan 0.000 0.493 400 N N -0.295 118.278 118.700 -0.212 0.000 2.708 400 N HA -0.222 4.518 4.740 0.001 0.000 0.251 400 N C -0.321 175.217 175.510 0.047 0.000 1.123 400 N CA 1.594 54.565 53.050 -0.132 0.000 0.739 400 N CB -1.842 36.669 38.487 0.040 0.000 1.113 400 N HN 1.025 nan 8.380 nan 0.000 0.561 401 F N -2.364 117.668 119.950 0.137 0.000 3.093 401 F HA -0.289 4.238 4.527 0.000 0.000 0.287 401 F C 1.315 177.265 175.800 0.250 0.000 0.882 401 F CA 0.582 58.696 58.000 0.191 0.000 1.063 401 F CB -2.220 36.875 39.000 0.158 0.000 1.097 401 F HN 0.127 nan 8.300 nan 0.000 0.604 402 N N 0.809 119.659 118.700 0.250 0.000 2.137 402 N HA -0.136 4.604 4.740 0.001 0.000 0.190 402 N C 2.208 177.814 175.510 0.160 0.000 1.017 402 N CA 1.494 54.643 53.050 0.165 0.000 0.859 402 N CB -0.616 37.924 38.487 0.087 0.000 1.002 402 N HN 0.615 nan 8.380 nan 0.000 0.428 403 G N 0.292 109.222 108.800 0.218 0.000 2.450 403 G HA2 -0.243 3.718 3.960 0.001 0.000 0.220 403 G HA3 -0.243 3.718 3.960 0.001 0.000 0.220 403 G C 1.331 176.404 174.900 0.288 0.000 1.130 403 G CA 0.505 45.766 45.100 0.269 0.000 0.760 403 G HN 0.407 nan 8.290 nan 0.000 0.557 404 Q N -0.315 119.655 119.800 0.284 0.000 2.392 404 Q HA 0.081 4.421 4.340 0.001 0.000 0.203 404 Q C 0.480 176.366 176.000 -0.191 0.000 0.917 404 Q CA -0.448 55.427 55.803 0.120 0.000 0.939 404 Q CB 0.265 29.205 28.738 0.336 0.000 1.063 404 Q HN 0.283 nan 8.270 nan 0.000 0.516 405 N N 1.501 120.098 118.700 -0.172 0.000 2.405 405 N HA -0.036 4.705 4.740 0.001 0.000 0.260 405 N C 0.799 175.948 175.510 -0.602 0.000 1.152 405 N CA 0.377 53.043 53.050 -0.640 0.000 0.948 405 N CB 1.274 39.469 38.487 -0.487 0.000 1.111 405 N HN 0.133 nan 8.380 nan 0.000 0.485 406 T N 0.683 114.736 114.554 -0.835 0.000 3.007 406 T HA -0.026 4.324 4.350 0.001 0.000 0.270 406 T C 1.043 175.526 174.700 -0.361 0.000 1.107 406 T CA 1.038 62.662 62.100 -0.792 0.000 1.118 406 T CB 0.056 68.282 68.868 -1.070 0.000 0.889 406 T HN 0.564 nan 8.240 nan 0.000 0.506 407 E N 0.321 120.327 120.200 -0.324 0.000 2.166 407 E HA 0.116 4.467 4.350 0.001 0.000 0.192 407 E C 1.902 178.424 176.600 -0.130 0.000 0.967 407 E CA 0.240 56.529 56.400 -0.186 0.000 0.840 407 E CB 0.104 29.696 29.700 -0.180 0.000 0.795 407 E HN 0.362 nan 8.360 nan 0.000 0.470 408 I N 1.468 121.948 120.570 -0.149 0.000 2.353 408 I HA -0.125 4.046 4.170 0.001 0.000 0.248 408 I C 1.373 177.470 176.117 -0.034 0.000 1.119 408 I CA 0.969 62.222 61.300 -0.079 0.000 1.417 408 I CB -0.684 37.275 38.000 -0.068 0.000 1.078 408 I HN 0.004 nan 8.210 nan 0.000 0.421 409 N N 2.093 120.781 118.700 -0.020 0.000 2.671 409 N HA -0.008 4.732 4.740 0.001 0.000 0.303 409 N C 1.079 176.631 175.510 0.071 0.000 1.351 409 N CA -0.117 52.962 53.050 0.049 0.000 0.991 409 N CB -0.433 38.136 38.487 0.136 0.000 1.307 409 N HN 0.283 nan 8.380 nan 0.000 0.512 410 N N 0.234 118.943 118.700 0.015 0.000 2.364 410 N HA -0.163 4.578 4.740 0.001 0.000 0.183 410 N C 0.901 176.410 175.510 -0.003 0.000 1.022 410 N CA 0.785 53.844 53.050 0.016 0.000 0.883 410 N CB -0.022 38.458 38.487 -0.012 0.000 0.965 410 N HN 0.259 nan 8.380 nan 0.000 0.438 411 M N 0.684 120.264 119.600 -0.032 0.000 2.476 411 M HA 0.066 4.546 4.480 0.001 0.000 0.262 411 M C 0.995 177.214 176.300 -0.134 0.000 1.079 411 M CA 0.543 55.807 55.300 -0.059 0.000 1.104 411 M CB -0.876 31.698 32.600 -0.043 0.000 1.409 411 M HN 0.214 nan 8.290 nan 0.000 0.467 412 N N -0.402 118.147 118.700 -0.252 0.000 2.353 412 N HA 0.090 4.830 4.740 0.001 0.000 0.185 412 N C -0.783 174.170 175.510 -0.928 0.000 1.098 412 N CA 0.317 53.023 53.050 -0.573 0.000 0.872 412 N CB 0.610 38.644 38.487 -0.754 0.000 0.970 412 N HN 0.184 nan 8.380 nan 0.000 0.467 413 F N 0.323 120.144 119.950 -0.215 0.000 2.577 413 F HA 0.274 4.802 4.527 0.001 0.000 0.344 413 F C -0.115 175.660 175.800 -0.041 0.000 1.145 413 F CA -0.748 57.107 58.000 -0.243 0.000 0.996 413 F CB 1.490 40.098 39.000 -0.654 0.000 1.248 413 F HN -0.388 nan 8.300 nan 0.000 0.447 414 T N 3.059 117.715 114.554 0.171 0.000 2.762 414 T HA 0.182 4.532 4.350 0.001 0.000 0.303 414 T C -0.053 174.778 174.700 0.219 0.000 0.977 414 T CA -0.700 61.488 62.100 0.146 0.000 0.961 414 T CB 0.504 69.390 68.868 0.030 0.000 0.944 414 T HN 0.418 nan 8.240 nan 0.000 0.481 415 K N 3.373 123.916 120.400 0.238 0.000 2.379 415 K HA 0.159 4.479 4.320 0.001 0.000 0.284 415 K C 0.526 177.081 176.600 -0.074 0.000 1.044 415 K CA -0.542 55.765 56.287 0.033 0.000 0.974 415 K CB 0.357 32.872 32.500 0.024 0.000 0.962 415 K HN 0.257 nan 8.250 nan 0.000 0.474 416 L N 3.831 124.943 121.223 -0.185 0.000 2.095 416 L HA 0.163 4.503 4.340 0.001 0.000 0.204 416 L C 0.298 177.113 176.870 -0.093 0.000 1.080 416 L CA 1.410 56.163 54.840 -0.145 0.000 0.759 416 L CB -0.593 41.280 42.059 -0.310 0.000 0.914 416 L HN 0.761 nan 8.230 nan 0.000 0.439 417 K N 0.000 120.306 120.400 -0.157 0.000 2.780 417 K HA 0.000 4.320 4.320 0.001 0.000 0.191 417 K CA 0.000 56.222 56.287 -0.109 0.000 0.838 417 K CB 0.000 32.478 32.500 -0.036 0.000 1.064 417 K HN 0.000 nan 8.250 nan 0.000 0.543