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 1hzz_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKIAIPKERR PGEDRVAISP EVVKKLVGLG FEVIVEQGAG VGASITDDAL DATA SEQUENCE TAAGATIAST AAQALSQADV VWKVQRPMTA EEGTDEVALI KEGAVLMCHL DATA SEQUENCE GALTNRPVVE ALTKRKITAY AMELMPRISR AQSMDILSSQ SNLAGYRAVI DATA SEQUENCE DGAYEFARAF PMMMTAAGTV PPARVLVFGV GVAGLQAIAT AKRLGAVVMA DATA SEQUENCE TDVRAATKEQ VESLGGKFIT VDXXXXXXXX XAGGYAKEMG EEFRKKQAEA DATA SEQUENCE VLKELVKTDI AITTALIPGK PAPVLITEEM VTKMKPGSVI IDLAVEAGGN DATA SEQUENCE CPLSEPGKIV VKHGVKIVGH TNVPSRVAAD ASPLFAKNLL NFLTPHVDKD DATA SEQUENCE TKTLVMKLED ETVSGTCVTR D 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.245 176.300 -0.091 0.000 1.140 1 M CA 0.000 55.193 55.300 -0.178 0.000 0.988 1 M CB 0.000 32.367 32.600 -0.389 0.000 1.302 2 K N 3.952 124.347 120.400 -0.009 0.000 2.144 2 K HA 0.707 5.025 4.320 -0.004 0.000 0.270 2 K C -0.739 175.915 176.600 0.089 0.000 1.005 2 K CA -0.540 55.775 56.287 0.047 0.000 0.932 2 K CB 2.194 34.705 32.500 0.018 0.000 1.021 2 K HN 0.682 nan 8.250 nan 0.000 0.462 3 I N 0.670 121.280 120.570 0.067 0.000 2.534 3 I HA 0.519 4.687 4.170 -0.004 0.000 0.288 3 I C -1.601 174.453 176.117 -0.105 0.000 1.077 3 I CA -0.478 60.794 61.300 -0.048 0.000 1.051 3 I CB 1.593 39.456 38.000 -0.228 0.000 1.234 3 I HN 0.791 nan 8.210 nan 0.000 0.425 4 A N 6.930 129.706 122.820 -0.073 0.000 2.423 4 A HA 0.864 5.182 4.320 -0.004 0.000 0.304 4 A C -1.477 176.114 177.584 0.011 0.000 1.104 4 A CA -0.516 51.502 52.037 -0.032 0.000 0.757 4 A CB 1.547 20.549 19.000 0.004 0.000 1.313 4 A HN 0.554 nan 8.150 nan 0.000 0.423 5 I N 2.643 123.235 120.570 0.037 0.000 2.420 5 I HA 0.370 4.538 4.170 -0.004 0.000 0.282 5 I C -2.020 174.139 176.117 0.070 0.000 1.019 5 I CA -1.752 59.603 61.300 0.093 0.000 1.130 5 I CB 1.677 39.749 38.000 0.119 0.000 1.262 5 I HN 0.465 nan 8.210 nan 0.000 0.454 6 P HA 0.082 nan 4.420 nan 0.000 0.288 6 P C -0.602 176.724 177.300 0.043 0.000 1.291 6 P CA -0.520 62.610 63.100 0.050 0.000 0.766 6 P CB 0.990 32.721 31.700 0.051 0.000 1.242 7 K N 1.085 121.502 120.400 0.029 0.000 2.235 7 K HA 0.162 4.479 4.320 -0.004 0.000 0.266 7 K C -0.165 176.441 176.600 0.010 0.000 0.980 7 K CA -0.448 55.850 56.287 0.018 0.000 0.849 7 K CB 0.660 33.167 32.500 0.012 0.000 1.098 7 K HN 0.322 nan 8.250 nan 0.000 0.445 8 E N 3.580 123.780 120.200 -0.001 0.000 2.465 8 E HA -0.038 4.310 4.350 -0.004 0.000 0.260 8 E C 0.747 177.337 176.600 -0.016 0.000 0.980 8 E CA 0.163 56.554 56.400 -0.015 0.000 0.927 8 E CB 0.729 30.405 29.700 -0.041 0.000 0.934 8 E HN 0.378 nan 8.360 nan 0.000 0.459 9 R N 2.175 122.666 120.500 -0.014 0.000 2.195 9 R HA 0.096 4.434 4.340 -0.004 0.000 0.197 9 R C 0.435 176.723 176.300 -0.019 0.000 0.990 9 R CA 0.169 56.261 56.100 -0.013 0.000 1.048 9 R CB 0.056 30.353 30.300 -0.005 0.000 0.997 9 R HN 0.403 nan 8.270 nan 0.000 0.502 10 R N 2.255 122.740 120.500 -0.026 0.000 2.583 10 R HA 0.025 4.363 4.340 -0.004 0.000 0.274 10 R C -2.165 174.115 176.300 -0.033 0.000 0.998 10 R CA -1.122 54.960 56.100 -0.031 0.000 1.081 10 R CB -0.590 29.685 30.300 -0.042 0.000 0.940 10 R HN -0.067 nan 8.270 nan 0.000 0.413 11 P HA -0.064 nan 4.420 nan 0.000 0.262 11 P C 0.703 177.983 177.300 -0.033 0.000 1.182 11 P CA 1.079 64.163 63.100 -0.026 0.000 0.761 11 P CB 0.602 32.290 31.700 -0.019 0.000 0.795 12 G N 1.800 110.579 108.800 -0.034 0.000 2.234 12 G HA2 -0.271 3.687 3.960 -0.004 0.000 0.260 12 G HA3 -0.271 3.687 3.960 -0.004 0.000 0.260 12 G C 0.268 175.135 174.900 -0.055 0.000 0.987 12 G CA 0.041 45.116 45.100 -0.042 0.000 0.625 12 G HN 0.613 nan 8.290 nan 0.000 0.532 13 E N 1.367 121.532 120.200 -0.058 0.000 2.180 13 E HA 0.502 4.850 4.350 -0.004 0.000 0.283 13 E C 0.306 176.866 176.600 -0.065 0.000 1.061 13 E CA -0.239 56.117 56.400 -0.074 0.000 0.861 13 E CB 0.529 30.179 29.700 -0.083 0.000 1.056 13 E HN 0.196 nan 8.360 nan 0.000 0.407 14 D N 3.712 124.071 120.400 -0.069 0.000 2.431 14 D HA 0.111 4.749 4.640 -0.004 0.000 0.213 14 D C -0.116 176.148 176.300 -0.059 0.000 1.130 14 D CA -0.053 53.913 54.000 -0.056 0.000 0.834 14 D CB 0.326 41.096 40.800 -0.050 0.000 0.985 14 D HN 0.286 nan 8.370 nan 0.000 0.504 15 R N 0.257 120.704 120.500 -0.088 0.000 2.528 15 R HA 0.601 4.939 4.340 -0.004 0.000 0.271 15 R C -0.524 175.723 176.300 -0.087 0.000 1.056 15 R CA -0.582 55.456 56.100 -0.103 0.000 1.117 15 R CB 2.222 32.410 30.300 -0.186 0.000 1.085 15 R HN -0.144 nan 8.270 nan 0.000 0.530 16 V N 0.486 120.369 119.914 -0.052 0.000 2.808 16 V HA 0.485 4.603 4.120 -0.004 0.000 0.308 16 V C -0.744 175.389 176.094 0.066 0.000 1.099 16 V CA -0.529 61.773 62.300 0.004 0.000 0.920 16 V CB 1.979 33.820 31.823 0.030 0.000 1.014 16 V HN 0.907 nan 8.190 nan 0.000 0.425 17 A N 6.527 129.430 122.820 0.138 0.000 3.074 17 A HA 0.659 4.977 4.320 -0.004 0.000 0.251 17 A C -0.245 177.525 177.584 0.310 0.000 1.695 17 A CA 0.281 52.487 52.037 0.282 0.000 1.343 17 A CB -1.065 18.149 19.000 0.357 0.000 1.078 17 A HN 1.135 nan 8.150 nan 0.000 0.644 18 I N -0.975 119.726 120.570 0.219 0.000 2.890 18 I HA 0.503 4.670 4.170 -0.004 0.000 0.301 18 I C -0.756 175.439 176.117 0.129 0.000 1.579 18 I CA 0.577 62.002 61.300 0.209 0.000 0.959 18 I CB 2.002 40.109 38.000 0.179 0.000 1.368 18 I HN 0.408 nan 8.210 nan 0.000 0.536 19 S N 3.835 119.602 115.700 0.112 0.000 2.587 19 S HA 0.653 5.121 4.470 -0.004 0.000 0.269 19 S C -2.814 171.820 174.600 0.057 0.000 1.154 19 S CA -0.816 57.427 58.200 0.072 0.000 0.824 19 S CB 1.723 64.963 63.200 0.066 0.000 1.118 19 S HN 0.366 nan 8.310 nan 0.000 0.462 20 P HA -0.109 nan 4.420 nan 0.000 0.214 20 P C 1.457 178.775 177.300 0.030 0.000 1.163 20 P CA 1.574 64.691 63.100 0.029 0.000 0.889 20 P CB 0.020 31.733 31.700 0.021 0.000 0.790 21 E N -0.436 119.783 120.200 0.031 0.000 2.147 21 E HA -0.184 4.163 4.350 -0.004 0.000 0.199 21 E C 1.690 178.313 176.600 0.037 0.000 1.005 21 E CA 1.278 57.696 56.400 0.029 0.000 0.810 21 E CB -0.277 29.439 29.700 0.027 0.000 0.736 21 E HN -0.005 nan 8.360 nan 0.000 0.460 22 V N -0.086 119.862 119.914 0.056 0.000 2.788 22 V HA -0.139 3.978 4.120 -0.004 0.000 0.251 22 V C 2.199 178.320 176.094 0.045 0.000 1.068 22 V CA 0.753 63.100 62.300 0.078 0.000 1.090 22 V CB 0.451 32.366 31.823 0.153 0.000 0.710 22 V HN 0.174 nan 8.190 nan 0.000 0.467 23 V N 0.011 119.943 119.914 0.030 0.000 2.307 23 V HA -0.253 3.865 4.120 -0.004 0.000 0.245 23 V C 2.460 178.550 176.094 -0.007 0.000 1.045 23 V CA 2.183 64.480 62.300 -0.006 0.000 1.024 23 V CB -0.555 31.270 31.823 0.002 0.000 0.651 23 V HN 0.508 nan 8.190 nan 0.000 0.449 24 K N -0.092 120.313 120.400 0.008 0.000 2.103 24 K HA -0.219 4.098 4.320 -0.004 0.000 0.207 24 K C 2.150 178.756 176.600 0.010 0.000 1.048 24 K CA 1.298 57.591 56.287 0.010 0.000 0.930 24 K CB -0.027 32.481 32.500 0.013 0.000 0.716 24 K HN 0.292 nan 8.250 nan 0.000 0.444 25 K N 0.526 120.933 120.400 0.012 0.000 2.296 25 K HA -0.041 4.277 4.320 -0.004 0.000 0.200 25 K C 2.109 178.708 176.600 -0.001 0.000 1.048 25 K CA 0.574 56.870 56.287 0.014 0.000 0.966 25 K CB 0.009 32.524 32.500 0.025 0.000 0.754 25 K HN 0.236 nan 8.250 nan 0.000 0.466 26 L N 0.443 121.639 121.223 -0.044 0.000 2.131 26 L HA -0.109 4.228 4.340 -0.004 0.000 0.206 26 L C 2.274 179.144 176.870 -0.000 0.000 1.087 26 L CA 0.442 55.203 54.840 -0.132 0.000 0.767 26 L CB -0.316 41.557 42.059 -0.309 0.000 0.917 26 L HN -0.161 nan 8.230 nan 0.000 0.441 27 V N 0.198 120.119 119.914 0.012 0.000 2.287 27 V HA -0.266 3.852 4.120 -0.004 0.000 0.248 27 V C 2.637 178.772 176.094 0.067 0.000 1.053 27 V CA 2.084 64.414 62.300 0.049 0.000 1.027 27 V CB -1.489 30.349 31.823 0.024 0.000 0.646 27 V HN 0.591 nan 8.190 nan 0.000 0.447 28 G N -0.352 108.477 108.800 0.048 0.000 2.475 28 G HA2 -0.244 3.714 3.960 -0.004 0.000 0.220 28 G HA3 -0.244 3.714 3.960 -0.004 0.000 0.220 28 G C 1.556 176.501 174.900 0.075 0.000 1.125 28 G CA 0.987 46.116 45.100 0.049 0.000 0.755 28 G HN 0.501 nan 8.290 nan 0.000 0.565 29 L N -0.341 120.957 121.223 0.125 0.000 2.395 29 L HA 0.224 4.562 4.340 -0.004 0.000 0.218 29 L C 2.254 179.244 176.870 0.200 0.000 1.130 29 L CA 0.781 55.739 54.840 0.197 0.000 0.826 29 L CB 0.134 42.380 42.059 0.312 0.000 0.941 29 L HN 0.450 nan 8.230 nan 0.000 0.451 30 G N -1.473 107.441 108.800 0.190 0.000 2.255 30 G HA2 -0.214 3.743 3.960 -0.004 0.000 0.196 30 G HA3 -0.214 3.743 3.960 -0.004 0.000 0.196 30 G C 0.106 175.037 174.900 0.053 0.000 0.998 30 G CA -0.647 44.491 45.100 0.063 0.000 0.656 30 G HN 0.053 nan 8.290 nan 0.000 0.490 31 F N 2.108 122.025 119.950 -0.056 0.000 2.410 31 F HA 0.579 5.104 4.527 -0.004 0.000 0.334 31 F C 0.935 176.693 175.800 -0.069 0.000 1.134 31 F CA -0.675 57.280 58.000 -0.075 0.000 1.227 31 F CB 0.595 39.520 39.000 -0.125 0.000 1.194 31 F HN 0.063 nan 8.300 nan 0.000 0.571 32 E N 1.001 121.279 120.200 0.130 0.000 2.174 32 E HA 0.464 4.812 4.350 -0.004 0.000 0.282 32 E C -1.154 175.471 176.600 0.041 0.000 0.992 32 E CA -0.736 55.697 56.400 0.055 0.000 0.803 32 E CB 1.766 31.482 29.700 0.025 0.000 1.090 32 E HN 0.234 nan 8.360 nan 0.000 0.396 33 V N 4.883 124.798 119.914 0.002 0.000 2.439 33 V HA 0.344 4.462 4.120 -0.004 0.000 0.282 33 V C -0.015 176.065 176.094 -0.024 0.000 1.039 33 V CA -0.512 61.763 62.300 -0.042 0.000 0.913 33 V CB 0.702 32.481 31.823 -0.074 0.000 0.983 33 V HN 0.565 nan 8.190 nan 0.000 0.460 34 I N 5.061 125.615 120.570 -0.027 0.000 2.436 34 I HA 0.562 4.729 4.170 -0.004 0.000 0.289 34 I C -0.697 175.417 176.117 -0.004 0.000 1.010 34 I CA -0.712 60.583 61.300 -0.009 0.000 1.098 34 I CB 1.991 39.990 38.000 -0.001 0.000 1.266 34 I HN 0.262 nan 8.210 nan 0.000 0.434 35 V N 4.947 124.864 119.914 0.006 0.000 2.604 35 V HA 0.281 4.398 4.120 -0.004 0.000 0.305 35 V C 0.066 176.171 176.094 0.018 0.000 1.043 35 V CA -0.803 61.508 62.300 0.017 0.000 0.888 35 V CB 1.919 33.755 31.823 0.021 0.000 0.995 35 V HN 0.782 nan 8.190 nan 0.000 0.429 36 E N 4.018 124.232 120.200 0.022 0.000 2.384 36 E HA 0.093 4.441 4.350 -0.004 0.000 0.266 36 E C 0.259 176.869 176.600 0.016 0.000 1.012 36 E CA -0.495 55.916 56.400 0.019 0.000 0.901 36 E CB 0.739 30.451 29.700 0.021 0.000 0.967 36 E HN 0.707 nan 8.360 nan 0.000 0.435 37 Q N 3.666 123.473 119.800 0.012 0.000 2.479 37 Q HA -0.038 4.299 4.340 -0.004 0.000 0.267 37 Q C 0.783 176.788 176.000 0.010 0.000 1.071 37 Q CA 1.116 56.925 55.803 0.010 0.000 0.935 37 Q CB 0.643 29.386 28.738 0.008 0.000 1.295 37 Q HN 0.888 nan 8.270 nan 0.000 0.476 38 G N 2.053 110.858 108.800 0.008 0.000 2.205 38 G HA2 -0.404 3.553 3.960 -0.004 0.000 0.269 38 G HA3 -0.404 3.553 3.960 -0.004 0.000 0.269 38 G C 1.014 175.918 174.900 0.007 0.000 0.977 38 G CA 1.214 46.318 45.100 0.006 0.000 0.652 38 G HN 1.351 nan 8.290 nan 0.000 0.539 39 A N -0.050 122.777 122.820 0.012 0.000 2.024 39 A HA 0.305 4.623 4.320 -0.004 0.000 0.220 39 A C 2.499 180.091 177.584 0.014 0.000 1.164 39 A CA 2.209 54.255 52.037 0.015 0.000 0.643 39 A CB -0.508 18.508 19.000 0.026 0.000 0.806 39 A HN 1.591 nan 8.150 nan 0.000 0.451 40 G N -1.471 107.338 108.800 0.014 0.000 3.088 40 G HA2 0.272 4.229 3.960 -0.004 0.000 0.217 40 G HA3 0.272 4.229 3.960 -0.004 0.000 0.217 40 G C 1.136 176.038 174.900 0.004 0.000 1.159 40 G CA 0.635 45.742 45.100 0.012 0.000 0.760 40 G HN 0.202 nan 8.290 nan 0.000 0.550 41 V N 1.817 121.732 119.914 0.000 0.000 2.231 41 V HA -0.215 3.903 4.120 -0.004 0.000 0.250 41 V C 3.109 179.198 176.094 -0.009 0.000 1.058 41 V CA 2.563 64.861 62.300 -0.004 0.000 1.022 41 V CB -0.917 30.903 31.823 -0.005 0.000 0.640 41 V HN 0.401 nan 8.190 nan 0.000 0.445 42 G N -0.793 107.999 108.800 -0.014 0.000 2.440 42 G HA2 -0.168 3.789 3.960 -0.004 0.000 0.218 42 G HA3 -0.168 3.789 3.960 -0.004 0.000 0.218 42 G C 1.391 176.279 174.900 -0.019 0.000 1.154 42 G CA 0.825 45.913 45.100 -0.021 0.000 0.767 42 G HN 0.710 nan 8.290 nan 0.000 0.552 43 A N -0.200 122.612 122.820 -0.014 0.000 2.291 43 A HA 0.501 4.819 4.320 -0.004 0.000 0.220 43 A C 1.660 179.242 177.584 -0.003 0.000 1.262 43 A CA 1.085 53.117 52.037 -0.009 0.000 0.867 43 A CB -0.370 18.629 19.000 -0.002 0.000 0.888 43 A HN 0.618 nan 8.150 nan 0.000 0.487 44 S N -1.480 114.217 115.700 -0.005 0.000 3.225 44 S HA -0.184 4.283 4.470 -0.004 0.000 0.308 44 S C 0.292 174.893 174.600 0.003 0.000 1.270 44 S CA 1.162 59.360 58.200 -0.003 0.000 1.011 44 S CB -1.750 61.448 63.200 -0.004 0.000 1.138 44 S HN 0.644 nan 8.310 nan 0.000 0.661 45 I N 2.838 123.412 120.570 0.007 0.000 2.379 45 I HA 0.155 4.322 4.170 -0.004 0.000 0.290 45 I C 1.199 177.322 176.117 0.011 0.000 1.063 45 I CA -0.112 61.195 61.300 0.012 0.000 1.351 45 I CB 0.818 38.830 38.000 0.020 0.000 1.410 45 I HN 0.243 nan 8.210 nan 0.000 0.505 46 T N 0.838 115.398 114.554 0.009 0.000 2.849 46 T HA 0.156 4.504 4.350 -0.004 0.000 0.284 46 T C 0.808 175.514 174.700 0.010 0.000 1.004 46 T CA -0.750 61.355 62.100 0.008 0.000 1.021 46 T CB 1.633 70.505 68.868 0.006 0.000 1.013 46 T HN 0.459 nan 8.240 nan 0.000 0.527 47 D N 0.644 121.049 120.400 0.009 0.000 2.097 47 D HA -0.093 4.545 4.640 -0.004 0.000 0.197 47 D C 1.588 177.893 176.300 0.009 0.000 0.984 47 D CA 1.116 55.121 54.000 0.009 0.000 0.826 47 D CB -0.168 40.636 40.800 0.008 0.000 0.973 47 D HN 0.605 nan 8.370 nan 0.000 0.460 48 D N 0.611 121.015 120.400 0.007 0.000 2.149 48 D HA -0.095 4.543 4.640 -0.004 0.000 0.198 48 D C 1.947 178.251 176.300 0.007 0.000 0.990 48 D CA 0.995 54.999 54.000 0.006 0.000 0.839 48 D CB -0.137 40.666 40.800 0.005 0.000 0.948 48 D HN 0.119 nan 8.370 nan 0.000 0.460 49 A N -0.148 122.677 122.820 0.008 0.000 2.014 49 A HA -0.075 4.243 4.320 -0.004 0.000 0.218 49 A C 2.036 179.627 177.584 0.012 0.000 1.163 49 A CA 0.668 52.711 52.037 0.010 0.000 0.652 49 A CB -0.270 18.736 19.000 0.010 0.000 0.808 49 A HN 0.162 nan 8.150 nan 0.000 0.449 50 L N -0.561 120.669 121.223 0.013 0.000 2.270 50 L HA -0.005 4.333 4.340 -0.004 0.000 0.210 50 L C 2.534 179.410 176.870 0.010 0.000 1.104 50 L CA 2.017 56.866 54.840 0.014 0.000 0.804 50 L CB -0.837 41.232 42.059 0.017 0.000 0.937 50 L HN 0.370 nan 8.230 nan 0.000 0.450 51 T N -0.480 114.080 114.554 0.009 0.000 2.588 51 T HA -0.182 4.165 4.350 -0.004 0.000 0.261 51 T C 1.906 176.610 174.700 0.007 0.000 1.069 51 T CA 1.355 63.459 62.100 0.007 0.000 1.172 51 T CB -0.637 68.235 68.868 0.006 0.000 0.863 51 T HN 0.351 nan 8.240 nan 0.000 0.408 52 A N 1.395 124.219 122.820 0.007 0.000 2.148 52 A HA 0.037 4.355 4.320 -0.004 0.000 0.222 52 A C 2.439 180.028 177.584 0.007 0.000 1.161 52 A CA 1.833 53.874 52.037 0.007 0.000 0.662 52 A CB -0.957 18.047 19.000 0.006 0.000 0.799 52 A HN 0.563 nan 8.150 nan 0.000 0.466 53 A N -2.465 120.360 122.820 0.008 0.000 2.072 53 A HA 0.402 4.720 4.320 -0.004 0.000 0.216 53 A C 1.901 179.489 177.584 0.007 0.000 1.156 53 A CA 1.437 53.480 52.037 0.009 0.000 0.701 53 A CB -0.450 18.557 19.000 0.012 0.000 0.816 53 A HN 1.767 nan 8.150 nan 0.000 0.458 54 G N -2.499 106.305 108.800 0.006 0.000 2.296 54 G HA2 0.208 4.166 3.960 -0.004 0.000 0.188 54 G HA3 0.208 4.166 3.960 -0.004 0.000 0.188 54 G C 0.487 175.389 174.900 0.004 0.000 1.000 54 G CA 0.141 45.245 45.100 0.006 0.000 0.672 54 G HN 1.373 nan 8.290 nan 0.000 0.483 55 A N 0.157 122.978 122.820 0.001 0.000 2.346 55 A HA 0.732 5.050 4.320 -0.004 0.000 0.252 55 A C 0.523 178.108 177.584 0.002 0.000 1.089 55 A CA 1.138 53.174 52.037 -0.002 0.000 0.797 55 A CB 0.427 19.425 19.000 -0.003 0.000 1.047 55 A HN 0.693 nan 8.150 nan 0.000 0.494 56 T N 1.138 115.693 114.554 0.001 0.000 2.855 56 T HA 0.541 4.889 4.350 -0.004 0.000 0.281 56 T C -0.161 174.541 174.700 0.004 0.000 1.007 56 T CA -0.020 62.082 62.100 0.003 0.000 1.009 56 T CB 0.703 69.573 68.868 0.003 0.000 0.983 56 T HN 0.410 nan 8.240 nan 0.000 0.455 57 I N 2.244 122.817 120.570 0.005 0.000 2.392 57 I HA 0.583 4.751 4.170 -0.004 0.000 0.295 57 I C 0.350 176.471 176.117 0.007 0.000 0.985 57 I CA -0.984 60.321 61.300 0.007 0.000 1.221 57 I CB 1.396 39.400 38.000 0.007 0.000 1.366 57 I HN 0.626 nan 8.210 nan 0.000 0.467 58 A N 3.989 126.814 122.820 0.009 0.000 2.292 58 A HA 0.459 4.777 4.320 -0.004 0.000 0.319 58 A C 0.847 178.436 177.584 0.009 0.000 1.206 58 A CA -0.457 51.585 52.037 0.009 0.000 0.835 58 A CB 1.010 20.016 19.000 0.011 0.000 1.164 58 A HN 0.791 nan 8.150 nan 0.000 0.505 59 S N 0.622 116.327 115.700 0.008 0.000 2.368 59 S HA -0.043 4.425 4.470 -0.004 0.000 0.225 59 S C 1.127 175.731 174.600 0.008 0.000 1.030 59 S CA 1.817 60.021 58.200 0.007 0.000 0.999 59 S CB -0.161 63.043 63.200 0.006 0.000 0.844 59 S HN 1.012 nan 8.310 nan 0.000 0.459 60 T N -1.061 113.498 114.554 0.009 0.000 2.906 60 T HA 0.654 5.001 4.350 -0.004 0.000 0.295 60 T C 0.833 175.540 174.700 0.013 0.000 1.075 60 T CA -0.234 61.872 62.100 0.010 0.000 1.005 60 T CB 1.563 70.437 68.868 0.009 0.000 1.136 60 T HN -0.004 nan 8.240 nan 0.000 0.498 61 A N 2.248 125.076 122.820 0.014 0.000 1.933 61 A HA 0.203 4.521 4.320 -0.004 0.000 0.218 61 A C 2.543 180.137 177.584 0.018 0.000 1.175 61 A CA 2.257 54.305 52.037 0.018 0.000 0.628 61 A CB -1.338 17.673 19.000 0.017 0.000 0.814 61 A HN 1.219 nan 8.150 nan 0.000 0.444 62 A N -0.776 122.053 122.820 0.015 0.000 1.883 62 A HA -0.248 4.070 4.320 -0.004 0.000 0.217 62 A C 2.100 179.693 177.584 0.015 0.000 1.186 62 A CA 1.744 53.790 52.037 0.014 0.000 0.624 62 A CB -0.578 18.429 19.000 0.012 0.000 0.822 62 A HN 0.637 nan 8.150 nan 0.000 0.444 63 Q N -0.984 118.824 119.800 0.013 0.000 2.369 63 Q HA 0.056 4.394 4.340 -0.004 0.000 0.206 63 Q C 2.260 178.269 176.000 0.013 0.000 0.963 63 Q CA 0.672 56.483 55.803 0.012 0.000 0.894 63 Q CB -0.250 28.494 28.738 0.010 0.000 0.965 63 Q HN 0.719 nan 8.270 nan 0.000 0.475 64 A N 0.839 123.668 122.820 0.016 0.000 1.832 64 A HA -0.125 4.193 4.320 -0.004 0.000 0.214 64 A C 1.681 179.277 177.584 0.021 0.000 1.204 64 A CA 0.975 53.023 52.037 0.018 0.000 0.606 64 A CB -0.361 18.653 19.000 0.023 0.000 0.849 64 A HN 0.271 nan 8.150 nan 0.000 0.445 65 L N 1.735 122.974 121.223 0.027 0.000 2.610 65 L HA -0.013 4.324 4.340 -0.004 0.000 0.232 65 L C 2.339 179.225 176.870 0.026 0.000 1.149 65 L CA 1.556 56.414 54.840 0.031 0.000 0.872 65 L CB -2.133 39.950 42.059 0.039 0.000 0.992 65 L HN 0.592 nan 8.230 nan 0.000 0.447 66 S N -0.157 115.555 115.700 0.021 0.000 2.462 66 S HA -0.232 4.236 4.470 -0.004 0.000 0.243 66 S C 1.516 176.125 174.600 0.016 0.000 1.003 66 S CA 1.263 59.473 58.200 0.017 0.000 0.970 66 S CB -0.147 63.062 63.200 0.013 0.000 0.762 66 S HN 0.686 nan 8.310 nan 0.000 0.510 67 Q N -0.698 119.111 119.800 0.016 0.000 1.982 67 Q HA 0.417 4.755 4.340 -0.004 0.000 0.208 67 Q C 0.088 176.097 176.000 0.017 0.000 0.751 67 Q CA 0.181 55.992 55.803 0.013 0.000 0.914 67 Q CB 0.987 29.730 28.738 0.008 0.000 1.207 67 Q HN 0.563 nan 8.270 nan 0.000 0.433 68 A N 1.529 124.362 122.820 0.022 0.000 2.566 68 A HA -0.074 4.243 4.320 -0.004 0.000 0.245 68 A C 0.533 178.140 177.584 0.038 0.000 1.056 68 A CA 0.430 52.483 52.037 0.028 0.000 0.757 68 A CB 0.125 19.142 19.000 0.028 0.000 0.979 68 A HN 0.136 nan 8.150 nan 0.000 0.508 69 D N 0.479 120.904 120.400 0.041 0.000 2.234 69 D HA 0.021 4.658 4.640 -0.004 0.000 0.205 69 D C 0.576 176.926 176.300 0.084 0.000 0.962 69 D CA 1.782 55.811 54.000 0.048 0.000 0.855 69 D CB 0.418 41.231 40.800 0.021 0.000 0.951 69 D HN 0.496 nan 8.370 nan 0.000 0.500 70 V N -0.146 119.824 119.914 0.093 0.000 2.686 70 V HA 0.467 4.585 4.120 -0.004 0.000 0.306 70 V C -1.140 174.988 176.094 0.055 0.000 1.065 70 V CA -0.650 61.717 62.300 0.111 0.000 0.894 70 V CB 2.372 34.289 31.823 0.156 0.000 1.004 70 V HN -0.267 nan 8.190 nan 0.000 0.424 71 V N 6.276 126.269 119.914 0.131 0.000 2.459 71 V HA 0.581 4.699 4.120 -0.004 0.000 0.295 71 V C -0.925 175.369 176.094 0.333 0.000 1.029 71 V CA -0.450 61.941 62.300 0.152 0.000 0.874 71 V CB 1.834 33.740 31.823 0.139 0.000 0.985 71 V HN 0.911 nan 8.190 nan 0.000 0.438 72 W N 4.019 125.358 121.300 0.065 0.000 2.529 72 W HA 0.737 5.395 4.660 -0.004 0.000 0.321 72 W C 0.020 176.595 176.519 0.093 0.000 1.047 72 W CA -1.324 56.066 57.345 0.075 0.000 1.216 72 W CB 1.415 30.907 29.460 0.053 0.000 1.357 72 W HN 0.410 nan 8.180 nan 0.000 0.489 73 K N 1.413 121.998 120.400 0.309 0.000 2.536 73 K HA 0.426 4.744 4.320 -0.004 0.000 0.269 73 K C 0.209 176.940 176.600 0.218 0.000 0.965 73 K CA -0.785 55.627 56.287 0.208 0.000 0.860 73 K CB 2.899 35.486 32.500 0.146 0.000 1.423 73 K HN 0.053 nan 8.250 nan 0.000 0.438 74 V N 0.520 120.468 119.914 0.057 0.000 2.283 74 V HA -0.087 4.031 4.120 -0.004 0.000 0.239 74 V C 0.722 176.775 176.094 -0.069 0.000 1.035 74 V CA 1.151 63.322 62.300 -0.215 0.000 1.018 74 V CB -0.131 31.421 31.823 -0.453 0.000 0.658 74 V HN 0.639 nan 8.190 nan 0.000 0.459 75 Q N -0.148 119.609 119.800 -0.071 0.000 2.193 75 Q HA 0.390 4.728 4.340 -0.004 0.000 0.246 75 Q C 0.140 176.154 176.000 0.024 0.000 0.959 75 Q CA -0.690 55.087 55.803 -0.044 0.000 0.904 75 Q CB 1.031 29.710 28.738 -0.099 0.000 1.238 75 Q HN 0.556 nan 8.270 nan 0.000 0.469 76 R N 1.163 121.681 120.500 0.030 0.000 2.623 76 R HA 0.249 4.587 4.340 -0.004 0.000 0.271 76 R C -2.369 173.948 176.300 0.027 0.000 1.043 76 R CA -1.329 54.798 56.100 0.046 0.000 1.083 76 R CB -0.555 29.772 30.300 0.045 0.000 0.974 76 R HN 0.253 nan 8.270 nan 0.000 0.436 77 P HA -0.072 nan 4.420 nan 0.000 0.268 77 P C -0.558 176.752 177.300 0.017 0.000 1.208 77 P CA 0.260 63.377 63.100 0.029 0.000 0.777 77 P CB 0.521 32.243 31.700 0.038 0.000 0.875 78 M N 1.760 121.368 119.600 0.013 0.000 2.108 78 M HA 0.169 4.646 4.480 -0.004 0.000 0.354 78 M C 0.654 176.959 176.300 0.009 0.000 1.229 78 M CA -0.247 55.057 55.300 0.007 0.000 1.081 78 M CB 0.680 33.281 32.600 0.003 0.000 1.606 78 M HN 0.383 nan 8.290 nan 0.000 0.467 79 T N 0.376 114.934 114.554 0.008 0.000 2.828 79 T HA 0.376 4.723 4.350 -0.004 0.000 0.290 79 T C 1.293 175.997 174.700 0.006 0.000 1.019 79 T CA -0.359 61.746 62.100 0.008 0.000 1.031 79 T CB 1.156 70.028 68.868 0.007 0.000 1.001 79 T HN 0.714 nan 8.240 nan 0.000 0.531 80 A N 0.533 123.356 122.820 0.006 0.000 1.917 80 A HA -0.180 4.138 4.320 -0.004 0.000 0.219 80 A C 2.254 179.840 177.584 0.003 0.000 1.182 80 A CA 2.156 54.196 52.037 0.005 0.000 0.633 80 A CB -1.269 17.734 19.000 0.005 0.000 0.819 80 A HN 1.089 nan 8.150 nan 0.000 0.448 81 E N 0.097 120.299 120.200 0.003 0.000 2.219 81 E HA -0.244 4.104 4.350 -0.004 0.000 0.198 81 E C 1.600 178.201 176.600 0.001 0.000 0.998 81 E CA 1.607 58.008 56.400 0.002 0.000 0.818 81 E CB -0.196 29.505 29.700 0.002 0.000 0.741 81 E HN 0.771 nan 8.360 nan 0.000 0.477 82 E N -1.237 118.964 120.200 0.001 0.000 2.318 82 E HA 0.096 4.444 4.350 -0.004 0.000 0.193 82 E C 1.304 177.903 176.600 -0.001 0.000 0.998 82 E CA 0.514 56.913 56.400 -0.001 0.000 0.859 82 E CB 0.840 30.539 29.700 -0.002 0.000 0.812 82 E HN 0.478 nan 8.360 nan 0.000 0.492 83 G N 0.626 109.426 108.800 0.000 0.000 4.003 83 G HA2 -0.136 3.821 3.960 -0.004 0.000 0.204 83 G HA3 -0.136 3.821 3.960 -0.004 0.000 0.204 83 G C 0.270 175.171 174.900 0.002 0.000 1.077 83 G CA 0.140 45.240 45.100 0.000 0.000 0.872 83 G HN 0.106 nan 8.290 nan 0.000 0.350 84 T N 1.215 115.771 114.554 0.003 0.000 3.509 84 T HA 0.404 4.752 4.350 -0.004 0.000 0.330 84 T C -1.775 172.929 174.700 0.007 0.000 0.851 84 T CA -0.088 62.014 62.100 0.005 0.000 1.057 84 T CB 0.884 69.754 68.868 0.004 0.000 1.023 84 T HN 0.196 nan 8.240 nan 0.000 0.470 85 D N 3.388 123.793 120.400 0.008 0.000 2.536 85 D HA 0.017 4.654 4.640 -0.004 0.000 0.260 85 D C 1.203 177.511 176.300 0.013 0.000 1.270 85 D CA 0.835 54.840 54.000 0.010 0.000 0.934 85 D CB 0.742 41.548 40.800 0.009 0.000 1.129 85 D HN 0.635 nan 8.370 nan 0.000 0.533 86 E N 1.793 122.002 120.200 0.016 0.000 2.190 86 E HA -0.051 4.296 4.350 -0.004 0.000 0.191 86 E C 1.934 178.549 176.600 0.025 0.000 0.978 86 E CA 0.147 56.560 56.400 0.020 0.000 0.839 86 E CB 0.365 30.079 29.700 0.023 0.000 0.787 86 E HN 0.360 nan 8.360 nan 0.000 0.473 87 V N 1.358 121.286 119.914 0.024 0.000 2.828 87 V HA -0.218 3.900 4.120 -0.004 0.000 0.260 87 V C 2.095 178.203 176.094 0.024 0.000 1.101 87 V CA 1.609 63.925 62.300 0.026 0.000 1.123 87 V CB -0.598 31.238 31.823 0.022 0.000 0.704 87 V HN 0.269 nan 8.190 nan 0.000 0.493 88 A N -0.495 122.337 122.820 0.020 0.000 2.167 88 A HA 0.134 4.451 4.320 -0.004 0.000 0.214 88 A C 2.035 179.630 177.584 0.019 0.000 1.151 88 A CA 0.831 52.879 52.037 0.017 0.000 0.735 88 A CB -0.190 18.818 19.000 0.014 0.000 0.802 88 A HN 0.558 nan 8.150 nan 0.000 0.467 89 L N -0.799 120.437 121.223 0.022 0.000 2.286 89 L HA 0.235 4.573 4.340 -0.004 0.000 0.203 89 L C 0.405 177.292 176.870 0.028 0.000 1.068 89 L CA -0.050 54.804 54.840 0.023 0.000 0.811 89 L CB -0.527 41.547 42.059 0.024 0.000 0.989 89 L HN 0.145 nan 8.230 nan 0.000 0.467 90 I N 2.941 123.532 120.570 0.034 0.000 2.948 90 I HA -0.147 4.021 4.170 -0.004 0.000 0.284 90 I C 0.943 177.081 176.117 0.036 0.000 1.181 90 I CA 0.405 61.730 61.300 0.041 0.000 1.372 90 I CB -0.295 37.735 38.000 0.050 0.000 1.443 90 I HN 0.190 nan 8.210 nan 0.000 0.554 91 K N 8.417 128.838 120.400 0.034 0.000 2.365 91 K HA -0.135 4.183 4.320 -0.004 0.000 0.268 91 K C 0.653 177.271 176.600 0.031 0.000 1.173 91 K CA 0.144 56.448 56.287 0.029 0.000 1.204 91 K CB 0.214 32.730 32.500 0.027 0.000 0.832 91 K HN 0.634 nan 8.250 nan 0.000 0.481 92 E N 3.505 123.721 120.200 0.026 0.000 2.653 92 E HA -0.156 4.192 4.350 -0.004 0.000 0.264 92 E C 0.667 177.283 176.600 0.027 0.000 0.949 92 E CA 1.056 57.471 56.400 0.025 0.000 0.953 92 E CB 0.048 29.760 29.700 0.019 0.000 0.925 92 E HN 0.877 nan 8.360 nan 0.000 0.475 93 G N 2.008 110.826 108.800 0.031 0.000 2.175 93 G HA2 -0.235 3.722 3.960 -0.004 0.000 0.244 93 G HA3 -0.235 3.722 3.960 -0.004 0.000 0.244 93 G C 0.216 175.144 174.900 0.047 0.000 0.982 93 G CA 0.149 45.269 45.100 0.033 0.000 0.641 93 G HN 0.924 nan 8.290 nan 0.000 0.527 94 A N -0.720 122.134 122.820 0.056 0.000 2.239 94 A HA 0.955 5.273 4.320 -0.004 0.000 0.303 94 A C 0.574 178.224 177.584 0.110 0.000 1.114 94 A CA 0.177 52.261 52.037 0.078 0.000 0.871 94 A CB 1.166 20.210 19.000 0.074 0.000 1.201 94 A HN 1.857 nan 8.150 nan 0.000 0.506 95 V N -0.878 119.128 119.914 0.152 0.000 2.495 95 V HA 0.739 4.856 4.120 -0.004 0.000 0.298 95 V C -0.641 175.597 176.094 0.241 0.000 1.031 95 V CA -0.778 61.658 62.300 0.227 0.000 0.871 95 V CB 1.304 33.311 31.823 0.307 0.000 0.988 95 V HN 0.929 nan 8.190 nan 0.000 0.432 96 L N 6.572 127.944 121.223 0.249 0.000 2.362 96 L HA 0.698 5.036 4.340 -0.004 0.000 0.275 96 L C -0.966 176.071 176.870 0.277 0.000 0.998 96 L CA -0.570 54.412 54.840 0.237 0.000 0.820 96 L CB 1.896 44.048 42.059 0.156 0.000 1.270 96 L HN 0.899 nan 8.230 nan 0.000 0.415 97 M N 6.024 125.795 119.600 0.285 0.000 2.393 97 M HA 0.635 5.112 4.480 -0.004 0.000 0.316 97 M C -0.554 175.791 176.300 0.075 0.000 1.087 97 M CA -0.463 54.929 55.300 0.154 0.000 0.937 97 M CB 1.955 34.597 32.600 0.071 0.000 1.668 97 M HN 0.894 nan 8.290 nan 0.000 0.438 98 C N -0.853 118.461 119.300 0.023 0.000 2.986 98 C HA 0.226 4.684 4.460 -0.004 0.000 0.326 98 C C -0.612 174.467 174.990 0.148 0.000 1.335 98 C CA -1.094 58.001 59.018 0.128 0.000 1.223 98 C CB 1.037 28.886 27.740 0.181 0.000 1.354 98 C HN 0.956 nan 8.230 nan 0.000 0.447 99 H N 1.705 120.885 119.070 0.184 0.000 3.198 99 H HA 0.293 4.847 4.556 -0.004 0.000 0.255 99 H C 0.787 176.149 175.328 0.056 0.000 1.729 99 H CA 0.057 56.178 56.048 0.122 0.000 1.495 99 H CB 0.405 30.254 29.762 0.145 0.000 1.807 99 H HN 0.638 nan 8.280 nan 0.000 0.554 100 L N 3.218 124.558 121.223 0.195 0.000 2.362 100 L HA 0.067 4.404 4.340 -0.004 0.000 0.219 100 L C 1.634 178.597 176.870 0.154 0.000 1.134 100 L CA 1.438 56.359 54.840 0.135 0.000 0.807 100 L CB -0.606 41.490 42.059 0.062 0.000 0.927 100 L HN 0.873 nan 8.230 nan 0.000 0.447 101 G N -1.268 107.682 108.800 0.250 0.000 2.366 101 G HA2 -0.308 3.650 3.960 -0.004 0.000 0.299 101 G HA3 -0.308 3.650 3.960 -0.004 0.000 0.299 101 G C 1.198 176.149 174.900 0.085 0.000 1.020 101 G CA 0.875 46.096 45.100 0.202 0.000 1.026 101 G HN 0.771 nan 8.290 nan 0.000 0.512 102 A N 0.376 123.225 122.820 0.049 0.000 1.953 102 A HA -0.016 4.302 4.320 -0.004 0.000 0.212 102 A C 2.506 180.101 177.584 0.018 0.000 1.250 102 A CA 2.275 54.324 52.037 0.020 0.000 0.726 102 A CB -0.648 18.351 19.000 -0.002 0.000 0.837 102 A HN 1.191 nan 8.150 nan 0.000 0.481 103 L N 0.073 121.303 121.223 0.011 0.000 2.288 103 L HA -0.215 4.123 4.340 -0.004 0.000 0.218 103 L C 2.251 179.128 176.870 0.010 0.000 1.088 103 L CA 2.570 57.415 54.840 0.008 0.000 0.786 103 L CB -1.414 40.649 42.059 0.006 0.000 0.889 103 L HN 0.805 nan 8.230 nan 0.000 0.441 104 T N -4.849 109.715 114.554 0.018 0.000 3.331 104 T HA 0.273 4.621 4.350 -0.004 0.000 0.282 104 T C 0.448 175.157 174.700 0.014 0.000 1.010 104 T CA -0.428 61.680 62.100 0.014 0.000 0.928 104 T CB -0.318 68.559 68.868 0.015 0.000 1.154 104 T HN 0.234 nan 8.240 nan 0.000 0.516 105 N N 1.226 119.935 118.700 0.014 0.000 2.679 105 N HA 0.174 4.912 4.740 -0.004 0.000 0.240 105 N C 0.700 176.215 175.510 0.009 0.000 1.537 105 N CA -0.453 52.605 53.050 0.012 0.000 0.793 105 N CB 0.997 39.495 38.487 0.018 0.000 1.391 105 N HN 0.065 nan 8.380 nan 0.000 0.524 106 R N 1.754 122.257 120.500 0.005 0.000 2.120 106 R HA -0.010 4.328 4.340 -0.004 0.000 0.234 106 R C -0.972 175.330 176.300 0.002 0.000 1.123 106 R CA 1.229 57.331 56.100 0.002 0.000 0.975 106 R CB -0.853 29.447 30.300 0.000 0.000 0.866 106 R HN 0.299 nan 8.270 nan 0.000 0.446 107 P HA -0.116 nan 4.420 nan 0.000 0.219 107 P C 1.518 178.821 177.300 0.005 0.000 1.146 107 P CA 0.874 63.976 63.100 0.003 0.000 0.808 107 P CB -0.081 31.620 31.700 0.003 0.000 0.779 108 V N -0.265 119.654 119.914 0.007 0.000 2.725 108 V HA -0.096 4.022 4.120 -0.004 0.000 0.247 108 V C 2.465 178.564 176.094 0.008 0.000 1.058 108 V CA 0.980 63.285 62.300 0.010 0.000 1.080 108 V CB -0.578 31.254 31.823 0.015 0.000 0.713 108 V HN -0.134 nan 8.190 nan 0.000 0.465 109 V N 1.840 121.757 119.914 0.004 0.000 2.490 109 V HA -0.253 3.865 4.120 -0.004 0.000 0.250 109 V C 2.457 178.548 176.094 -0.005 0.000 1.061 109 V CA 2.410 64.708 62.300 -0.003 0.000 1.064 109 V CB -0.959 30.860 31.823 -0.007 0.000 0.670 109 V HN 0.868 nan 8.190 nan 0.000 0.461 110 E N 1.230 121.429 120.200 -0.001 0.000 2.230 110 E HA -0.010 4.338 4.350 -0.004 0.000 0.192 110 E C 2.143 178.744 176.600 0.001 0.000 0.987 110 E CA 1.033 57.432 56.400 -0.001 0.000 0.841 110 E CB -0.349 29.351 29.700 -0.001 0.000 0.783 110 E HN 0.480 nan 8.360 nan 0.000 0.481 111 A N 2.006 124.828 122.820 0.004 0.000 1.898 111 A HA -0.041 4.276 4.320 -0.004 0.000 0.216 111 A C 2.277 179.866 177.584 0.009 0.000 1.181 111 A CA 0.920 52.961 52.037 0.007 0.000 0.620 111 A CB -0.631 18.375 19.000 0.009 0.000 0.819 111 A HN 0.239 nan 8.150 nan 0.000 0.442 112 L N -0.684 120.545 121.223 0.009 0.000 2.217 112 L HA -0.101 4.236 4.340 -0.004 0.000 0.211 112 L C 2.510 179.383 176.870 0.006 0.000 1.107 112 L CA 1.423 56.270 54.840 0.011 0.000 0.783 112 L CB -0.694 41.371 42.059 0.011 0.000 0.919 112 L HN 0.312 nan 8.230 nan 0.000 0.442 113 T N -0.961 113.593 114.554 0.000 0.000 2.904 113 T HA -0.105 4.243 4.350 -0.004 0.000 0.267 113 T C 1.840 176.541 174.700 0.001 0.000 1.059 113 T CA 0.932 63.030 62.100 -0.003 0.000 1.137 113 T CB 0.019 68.883 68.868 -0.006 0.000 0.879 113 T HN 0.064 nan 8.240 nan 0.000 0.467 114 K N 0.937 121.339 120.400 0.004 0.000 2.296 114 K HA 0.175 4.493 4.320 -0.004 0.000 0.200 114 K C 2.063 178.667 176.600 0.008 0.000 1.048 114 K CA 0.495 56.785 56.287 0.005 0.000 0.966 114 K CB 0.043 32.546 32.500 0.005 0.000 0.754 114 K HN 0.057 nan 8.250 nan 0.000 0.466 115 R N 0.880 121.386 120.500 0.010 0.000 2.310 115 R HA 0.128 4.466 4.340 -0.004 0.000 0.202 115 R C -0.245 176.064 176.300 0.015 0.000 0.933 115 R CA 0.072 56.180 56.100 0.014 0.000 1.054 115 R CB -0.070 30.241 30.300 0.018 0.000 0.985 115 R HN 0.169 nan 8.270 nan 0.000 0.489 116 K N 0.895 121.301 120.400 0.011 0.000 3.077 116 K HA -0.173 4.144 4.320 -0.004 0.000 0.264 116 K C -0.316 176.294 176.600 0.016 0.000 1.008 116 K CA 0.711 57.005 56.287 0.011 0.000 0.740 116 K CB -1.723 30.784 32.500 0.011 0.000 1.273 116 K HN 0.267 nan 8.250 nan 0.000 0.477 117 I N 0.913 121.493 120.570 0.017 0.000 2.385 117 I HA 0.103 4.270 4.170 -0.004 0.000 0.294 117 I C 0.746 176.871 176.117 0.014 0.000 0.988 117 I CA -0.516 60.801 61.300 0.028 0.000 1.265 117 I CB 1.731 39.753 38.000 0.035 0.000 1.388 117 I HN -0.051 nan 8.210 nan 0.000 0.480 118 T N 5.621 120.194 114.554 0.032 0.000 2.733 118 T HA 0.599 4.946 4.350 -0.004 0.000 0.294 118 T C -0.092 174.602 174.700 -0.010 0.000 0.956 118 T CA -0.502 61.590 62.100 -0.014 0.000 0.987 118 T CB 1.041 69.933 68.868 0.039 0.000 0.920 118 T HN 0.681 nan 8.240 nan 0.000 0.470 119 A N 3.379 126.116 122.820 -0.139 0.000 2.374 119 A HA 0.799 5.117 4.320 -0.004 0.000 0.317 119 A C -1.574 175.832 177.584 -0.297 0.000 1.094 119 A CA -0.807 51.187 52.037 -0.073 0.000 0.765 119 A CB 1.007 20.002 19.000 -0.009 0.000 1.268 119 A HN 0.776 nan 8.150 nan 0.000 0.438 120 Y N 0.670 120.967 120.300 -0.005 0.000 2.326 120 Y HA 0.539 5.087 4.550 -0.003 0.000 0.331 120 Y C 0.599 176.413 175.900 -0.144 0.000 0.962 120 Y CA -0.587 57.468 58.100 -0.075 0.000 1.167 120 Y CB 1.899 40.287 38.460 -0.120 0.000 1.148 120 Y HN 0.790 nan 8.280 nan 0.000 0.463 121 A N 4.913 127.716 122.820 -0.028 0.000 2.437 121 A HA 0.256 4.574 4.320 -0.004 0.000 0.303 121 A C 1.022 178.515 177.584 -0.151 0.000 1.324 121 A CA -0.442 51.554 52.037 -0.068 0.000 0.983 121 A CB 0.057 19.028 19.000 -0.049 0.000 1.142 121 A HN 0.872 nan 8.150 nan 0.000 0.541 122 M N 1.698 121.162 119.600 -0.226 0.000 2.539 122 M HA -0.106 4.371 4.480 -0.004 0.000 0.261 122 M C 1.848 177.982 176.300 -0.278 0.000 1.069 122 M CA 1.209 56.312 55.300 -0.328 0.000 1.081 122 M CB -0.712 31.647 32.600 -0.401 0.000 1.412 122 M HN 0.934 nan 8.290 nan 0.000 0.482 123 E N 0.600 120.621 120.200 -0.299 0.000 2.442 123 E HA -0.047 4.300 4.350 -0.004 0.000 0.195 123 E C 1.604 178.124 176.600 -0.133 0.000 1.030 123 E CA 0.509 56.741 56.400 -0.279 0.000 0.869 123 E CB -0.570 28.850 29.700 -0.467 0.000 0.857 123 E HN 0.493 nan 8.360 nan 0.000 0.505 124 L N 0.394 121.555 121.223 -0.104 0.000 2.554 124 L HA 0.207 4.545 4.340 -0.004 0.000 0.226 124 L C 1.247 178.108 176.870 -0.015 0.000 1.137 124 L CA -0.431 54.386 54.840 -0.039 0.000 0.863 124 L CB -0.484 41.560 42.059 -0.026 0.000 0.985 124 L HN 0.080 nan 8.230 nan 0.000 0.451 125 M N 2.566 122.141 119.600 -0.041 0.000 2.209 125 M HA 0.006 4.484 4.480 -0.004 0.000 0.361 125 M C -1.847 174.463 176.300 0.017 0.000 1.211 125 M CA -0.804 54.491 55.300 -0.009 0.000 0.899 125 M CB -0.061 32.515 32.600 -0.040 0.000 1.817 125 M HN -0.175 nan 8.290 nan 0.000 0.476 126 P HA 0.022 nan 4.420 nan 0.000 0.269 126 P C -0.589 176.712 177.300 0.002 0.000 1.215 126 P CA -0.007 63.107 63.100 0.023 0.000 0.780 126 P CB 0.414 32.132 31.700 0.030 0.000 0.898 127 R N 1.362 121.847 120.500 -0.026 0.000 2.346 127 R HA 0.141 4.479 4.340 -0.004 0.000 0.225 127 R C 0.878 177.148 176.300 -0.050 0.000 0.987 127 R CA -0.206 55.859 56.100 -0.058 0.000 1.106 127 R CB -1.386 28.825 30.300 -0.148 0.000 1.090 127 R HN 0.590 nan 8.270 nan 0.000 0.502 128 I N -2.232 118.322 120.570 -0.027 0.000 2.754 128 I HA 0.030 4.197 4.170 -0.004 0.000 0.285 128 I C 1.699 177.805 176.117 -0.018 0.000 1.166 128 I CA 0.042 61.329 61.300 -0.022 0.000 1.417 128 I CB 0.950 38.945 38.000 -0.008 0.000 1.382 128 I HN -0.186 nan 8.210 nan 0.000 0.588 129 S N 3.901 119.589 115.700 -0.020 0.000 2.402 129 S HA -0.162 4.305 4.470 -0.004 0.000 0.229 129 S C 1.791 176.384 174.600 -0.012 0.000 1.021 129 S CA 1.203 59.393 58.200 -0.017 0.000 0.974 129 S CB -0.313 62.876 63.200 -0.018 0.000 0.800 129 S HN 0.867 nan 8.310 nan 0.000 0.484 130 R N 0.419 120.913 120.500 -0.010 0.000 2.346 130 R HA 0.263 4.601 4.340 -0.004 0.000 0.208 130 R C 1.110 177.409 176.300 -0.002 0.000 1.052 130 R CA 0.809 56.904 56.100 -0.009 0.000 1.116 130 R CB -0.333 29.959 30.300 -0.013 0.000 1.003 130 R HN 0.331 nan 8.270 nan 0.000 0.482 131 A N 0.036 122.858 122.820 0.002 0.000 2.469 131 A HA 0.119 4.437 4.320 -0.004 0.000 0.245 131 A C 1.668 179.251 177.584 -0.000 0.000 1.221 131 A CA -0.417 51.628 52.037 0.013 0.000 0.946 131 A CB 0.237 19.252 19.000 0.025 0.000 1.049 131 A HN 0.250 nan 8.150 nan 0.000 0.529 132 Q N 0.810 120.606 119.800 -0.007 0.000 2.077 132 Q HA -0.191 4.147 4.340 -0.004 0.000 0.206 132 Q C 2.007 177.997 176.000 -0.017 0.000 0.989 132 Q CA 2.085 57.882 55.803 -0.011 0.000 0.853 132 Q CB -0.316 28.416 28.738 -0.009 0.000 0.907 132 Q HN 0.776 nan 8.270 nan 0.000 0.418 133 S N -1.189 114.501 115.700 -0.016 0.000 2.727 133 S HA 0.026 4.494 4.470 -0.004 0.000 0.226 133 S C 1.384 175.962 174.600 -0.037 0.000 0.963 133 S CA 0.455 58.641 58.200 -0.024 0.000 0.950 133 S CB -0.043 63.147 63.200 -0.017 0.000 0.779 133 S HN 0.270 nan 8.310 nan 0.000 0.532 134 M N 0.239 119.817 119.600 -0.036 0.000 2.249 134 M HA 0.274 4.751 4.480 -0.004 0.000 0.318 134 M C -0.181 176.051 176.300 -0.114 0.000 0.930 134 M CA -0.130 55.135 55.300 -0.057 0.000 1.080 134 M CB 0.653 33.277 32.600 0.040 0.000 1.797 134 M HN 0.087 nan 8.290 nan 0.000 0.619 135 D N 2.662 123.016 120.400 -0.076 0.000 2.342 135 D HA 0.089 4.726 4.640 -0.004 0.000 0.260 135 D C 1.101 177.353 176.300 -0.081 0.000 1.278 135 D CA 0.242 54.199 54.000 -0.072 0.000 0.910 135 D CB 0.824 41.606 40.800 -0.029 0.000 1.079 135 D HN 0.430 nan 8.370 nan 0.000 0.496 136 I N 0.950 121.447 120.570 -0.121 0.000 2.928 136 I HA -0.114 4.053 4.170 -0.004 0.000 0.266 136 I C 1.781 177.942 176.117 0.074 0.000 1.234 136 I CA 0.128 61.402 61.300 -0.043 0.000 1.483 136 I CB 0.008 37.968 38.000 -0.067 0.000 1.097 136 I HN 0.248 nan 8.210 nan 0.000 0.455 137 L N 0.974 122.213 121.223 0.027 0.000 1.973 137 L HA -0.136 4.202 4.340 -0.004 0.000 0.208 137 L C 2.894 179.804 176.870 0.067 0.000 1.073 137 L CA 1.770 56.646 54.840 0.060 0.000 0.746 137 L CB -0.764 41.319 42.059 0.040 0.000 0.891 137 L HN 0.263 nan 8.230 nan 0.000 0.433 138 S N 0.206 115.932 115.700 0.044 0.000 2.353 138 S HA -0.218 4.250 4.470 -0.004 0.000 0.222 138 S C 2.176 176.805 174.600 0.049 0.000 1.035 138 S CA 1.709 59.935 58.200 0.043 0.000 1.025 138 S CB -0.570 62.646 63.200 0.026 0.000 0.902 138 S HN 0.616 nan 8.310 nan 0.000 0.440 139 S N 1.900 117.626 115.700 0.043 0.000 2.370 139 S HA -0.195 4.273 4.470 -0.004 0.000 0.226 139 S C 1.884 176.530 174.600 0.076 0.000 1.033 139 S CA 1.029 59.259 58.200 0.051 0.000 1.011 139 S CB -0.513 62.713 63.200 0.044 0.000 0.852 139 S HN 0.387 nan 8.310 nan 0.000 0.457 140 Q N 1.788 121.651 119.800 0.104 0.000 2.062 140 Q HA 0.017 4.354 4.340 -0.004 0.000 0.196 140 Q C 2.791 178.841 176.000 0.083 0.000 0.967 140 Q CA 1.719 57.584 55.803 0.103 0.000 0.832 140 Q CB -1.112 27.706 28.738 0.135 0.000 0.899 140 Q HN 0.831 nan 8.270 nan 0.000 0.442 141 S N 1.091 116.841 115.700 0.084 0.000 2.440 141 S HA -0.167 4.301 4.470 -0.004 0.000 0.238 141 S C 1.669 176.315 174.600 0.077 0.000 1.010 141 S CA 1.397 59.643 58.200 0.077 0.000 0.972 141 S CB -0.312 62.933 63.200 0.076 0.000 0.774 141 S HN 0.343 nan 8.310 nan 0.000 0.501 142 N N 1.642 120.386 118.700 0.072 0.000 2.188 142 N HA 0.071 4.809 4.740 -0.004 0.000 0.184 142 N C 1.539 177.105 175.510 0.094 0.000 1.018 142 N CA 1.254 54.347 53.050 0.072 0.000 0.858 142 N CB -0.461 38.058 38.487 0.053 0.000 0.989 142 N HN 0.494 nan 8.380 nan 0.000 0.426 143 L N -0.580 120.698 121.223 0.092 0.000 2.313 143 L HA 0.135 4.472 4.340 -0.004 0.000 0.214 143 L C 2.287 179.251 176.870 0.158 0.000 1.119 143 L CA 0.680 55.597 54.840 0.128 0.000 0.809 143 L CB -0.483 41.629 42.059 0.088 0.000 0.933 143 L HN 0.197 nan 8.230 nan 0.000 0.449 144 A N 0.772 123.656 122.820 0.106 0.000 1.898 144 A HA -0.059 4.259 4.320 -0.004 0.000 0.216 144 A C 2.428 180.060 177.584 0.079 0.000 1.181 144 A CA 1.549 53.635 52.037 0.081 0.000 0.620 144 A CB -1.079 17.962 19.000 0.067 0.000 0.819 144 A HN 0.393 nan 8.150 nan 0.000 0.442 145 G N -1.348 107.509 108.800 0.094 0.000 2.418 145 G HA2 -0.286 3.672 3.960 -0.004 0.000 0.217 145 G HA3 -0.286 3.672 3.960 -0.004 0.000 0.217 145 G C 1.553 176.507 174.900 0.089 0.000 1.158 145 G CA 1.347 46.499 45.100 0.087 0.000 0.771 145 G HN 0.624 nan 8.290 nan 0.000 0.545 146 Y N 1.588 121.902 120.300 0.024 0.000 2.114 146 Y HA -0.115 4.433 4.550 -0.003 0.000 0.284 146 Y C 2.852 178.756 175.900 0.007 0.000 1.143 146 Y CA 2.126 60.234 58.100 0.013 0.000 1.135 146 Y CB -0.351 38.112 38.460 0.006 0.000 0.980 146 Y HN 0.144 nan 8.280 nan 0.000 0.499 147 R N 1.004 121.407 120.500 -0.161 0.000 2.193 147 R HA -0.093 4.245 4.340 -0.004 0.000 0.229 147 R C 2.192 178.386 176.300 -0.177 0.000 1.110 147 R CA 1.250 57.200 56.100 -0.251 0.000 0.988 147 R CB -0.864 29.409 30.300 -0.044 0.000 0.871 147 R HN 0.520 nan 8.270 nan 0.000 0.458 148 A N -0.437 122.331 122.820 -0.085 0.000 1.845 148 A HA -0.104 4.213 4.320 -0.004 0.000 0.215 148 A C 2.225 179.781 177.584 -0.047 0.000 1.195 148 A CA 1.730 53.752 52.037 -0.025 0.000 0.616 148 A CB -0.819 18.191 19.000 0.017 0.000 0.832 148 A HN 0.157 nan 8.150 nan 0.000 0.443 149 V N 0.745 120.609 119.914 -0.082 0.000 2.392 149 V HA -0.275 3.843 4.120 -0.004 0.000 0.249 149 V C 2.437 178.411 176.094 -0.200 0.000 1.059 149 V CA 1.770 64.025 62.300 -0.075 0.000 1.051 149 V CB -0.760 31.015 31.823 -0.079 0.000 0.658 149 V HN 0.491 nan 8.190 nan 0.000 0.455 150 I N 0.130 120.510 120.570 -0.316 0.000 2.110 150 I HA -0.172 3.996 4.170 -0.004 0.000 0.236 150 I C 2.403 178.459 176.117 -0.101 0.000 1.068 150 I CA 1.716 62.841 61.300 -0.293 0.000 1.333 150 I CB -1.387 36.360 38.000 -0.422 0.000 1.054 150 I HN 0.331 nan 8.210 nan 0.000 0.402 151 D N 1.092 121.456 120.400 -0.060 0.000 2.149 151 D HA -0.173 4.465 4.640 -0.004 0.000 0.194 151 D C 2.180 178.567 176.300 0.144 0.000 1.001 151 D CA 1.709 55.755 54.000 0.076 0.000 0.849 151 D CB -0.587 40.286 40.800 0.122 0.000 0.939 151 D HN 0.427 nan 8.370 nan 0.000 0.449 152 G N 0.988 109.845 108.800 0.095 0.000 2.491 152 G HA2 -0.250 3.708 3.960 -0.004 0.000 0.218 152 G HA3 -0.250 3.708 3.960 -0.004 0.000 0.218 152 G C 1.767 176.803 174.900 0.226 0.000 1.180 152 G CA 1.755 46.938 45.100 0.139 0.000 0.774 152 G HN 0.429 nan 8.290 nan 0.000 0.562 153 A N -0.318 122.589 122.820 0.146 0.000 1.940 153 A HA -0.071 4.247 4.320 -0.004 0.000 0.219 153 A C 2.235 179.947 177.584 0.213 0.000 1.176 153 A CA 1.812 53.944 52.037 0.159 0.000 0.631 153 A CB -0.653 18.164 19.000 -0.305 0.000 0.814 153 A HN 0.512 nan 8.150 nan 0.000 0.446 154 Y N 0.717 121.048 120.300 0.052 0.000 2.224 154 Y HA -0.141 4.407 4.550 -0.004 0.000 0.289 154 Y C 2.105 178.064 175.900 0.100 0.000 1.146 154 Y CA 2.023 60.155 58.100 0.053 0.000 1.182 154 Y CB 0.100 38.577 38.460 0.027 0.000 0.983 154 Y HN 0.345 nan 8.280 nan 0.000 0.524 155 E N -0.616 119.700 120.200 0.193 0.000 2.435 155 E HA -0.074 4.274 4.350 -0.004 0.000 0.195 155 E C -0.125 176.581 176.600 0.176 0.000 1.029 155 E CA 0.044 56.519 56.400 0.124 0.000 0.865 155 E CB -0.298 29.500 29.700 0.164 0.000 0.833 155 E HN 0.211 nan 8.360 nan 0.000 0.510 156 F N 1.571 121.545 119.950 0.040 0.000 2.456 156 F HA 0.292 4.816 4.527 -0.004 0.000 0.358 156 F C 1.057 176.865 175.800 0.014 0.000 1.095 156 F CA -1.244 56.789 58.000 0.055 0.000 1.216 156 F CB 1.043 40.136 39.000 0.155 0.000 1.125 156 F HN -0.164 nan 8.300 nan 0.000 0.549 157 A N 6.985 129.746 122.820 -0.099 0.000 2.278 157 A HA 0.237 4.555 4.320 -0.004 0.000 0.212 157 A C 1.022 178.314 177.584 -0.487 0.000 1.213 157 A CA 0.060 51.953 52.037 -0.241 0.000 0.840 157 A CB -0.297 18.638 19.000 -0.109 0.000 0.866 157 A HN 0.674 nan 8.150 nan 0.000 0.489 158 R N -1.619 118.213 120.500 -1.113 0.000 3.029 158 R HA 0.762 5.100 4.340 -0.004 0.000 0.239 158 R C -0.529 175.405 176.300 -0.609 0.000 1.351 158 R CA -0.242 55.300 56.100 -0.931 0.000 1.052 158 R CB 1.393 31.007 30.300 -1.143 0.000 1.354 158 R HN 0.181 nan 8.270 nan 0.000 0.499 159 A N 0.179 122.853 122.820 -0.244 0.000 2.337 159 A HA 0.502 4.819 4.320 -0.004 0.000 0.331 159 A C -0.002 177.730 177.584 0.246 0.000 1.137 159 A CA -0.524 51.538 52.037 0.043 0.000 0.807 159 A CB 0.501 19.515 19.000 0.025 0.000 1.250 159 A HN 0.584 nan 8.150 nan 0.000 0.468 160 F N 1.281 121.289 119.950 0.096 0.000 2.074 160 F HA 0.067 4.591 4.527 -0.005 0.000 0.293 160 F C -0.965 174.885 175.800 0.082 0.000 1.116 160 F CA 0.790 58.871 58.000 0.135 0.000 1.212 160 F CB -0.793 38.276 39.000 0.114 0.000 0.998 160 F HN 0.320 nan 8.300 nan 0.000 0.471 161 P HA -0.020 nan 4.420 nan 0.000 0.271 161 P C -0.322 177.026 177.300 0.080 0.000 1.218 161 P CA -0.080 63.101 63.100 0.135 0.000 0.780 161 P CB 0.758 32.528 31.700 0.115 0.000 0.901 162 M N 3.685 123.318 119.600 0.055 0.000 2.233 162 M HA 0.330 4.808 4.480 -0.004 0.000 0.350 162 M C -0.844 175.475 176.300 0.030 0.000 1.176 162 M CA 0.297 55.618 55.300 0.034 0.000 1.150 162 M CB 0.024 32.639 32.600 0.025 0.000 1.530 162 M HN 0.316 nan 8.290 nan 0.000 0.459 163 M N 5.620 125.232 119.600 0.021 0.000 2.206 163 M HA 0.339 4.816 4.480 -0.004 0.000 0.272 163 M C -1.465 174.841 176.300 0.011 0.000 1.012 163 M CA -0.308 55.003 55.300 0.017 0.000 0.986 163 M CB 2.271 34.881 32.600 0.017 0.000 1.740 163 M HN 0.698 nan 8.290 nan 0.000 0.472 164 M N 3.081 122.687 119.600 0.010 0.000 2.143 164 M HA 0.338 4.816 4.480 -0.004 0.000 0.348 164 M C 0.211 176.514 176.300 0.005 0.000 1.375 164 M CA 0.256 55.560 55.300 0.007 0.000 1.124 164 M CB 0.877 33.481 32.600 0.007 0.000 1.669 164 M HN 0.697 nan 8.290 nan 0.000 0.469 165 T N 0.224 114.780 114.554 0.003 0.000 2.887 165 T HA 0.709 5.057 4.350 -0.004 0.000 0.292 165 T C 0.876 175.576 174.700 0.000 0.000 1.087 165 T CA -0.528 61.573 62.100 0.002 0.000 1.009 165 T CB 1.484 70.352 68.868 0.000 0.000 1.203 165 T HN 0.549 nan 8.240 nan 0.000 0.518 166 A N 0.363 123.183 122.820 0.000 0.000 2.139 166 A HA 0.297 4.615 4.320 -0.004 0.000 0.221 166 A C 2.064 179.647 177.584 -0.002 0.000 1.159 166 A CA 1.649 53.685 52.037 -0.001 0.000 0.662 166 A CB -1.168 17.831 19.000 -0.001 0.000 0.796 166 A HN 1.407 nan 8.150 nan 0.000 0.463 167 A N -1.654 121.164 122.820 -0.003 0.000 2.465 167 A HA 0.538 4.856 4.320 -0.004 0.000 0.255 167 A C 1.041 178.622 177.584 -0.005 0.000 1.274 167 A CA 0.867 52.901 52.037 -0.005 0.000 0.920 167 A CB -0.680 18.316 19.000 -0.006 0.000 1.033 167 A HN 2.036 nan 8.150 nan 0.000 0.516 168 G N -1.486 107.312 108.800 -0.003 0.000 2.479 168 G HA2 0.123 4.080 3.960 -0.004 0.000 0.686 168 G HA3 0.123 4.080 3.960 -0.004 0.000 0.686 168 G C -0.502 174.397 174.900 -0.003 0.000 1.295 168 G CA -0.452 44.645 45.100 -0.003 0.000 0.922 168 G HN 0.482 nan 8.290 nan 0.000 0.582 169 T N 0.320 114.873 114.554 -0.002 0.000 2.771 169 T HA 0.521 4.869 4.350 -0.004 0.000 0.291 169 T C 0.588 175.287 174.700 -0.002 0.000 0.954 169 T CA 0.357 62.457 62.100 -0.000 0.000 1.045 169 T CB 1.444 70.313 68.868 0.001 0.000 0.917 169 T HN 1.806 nan 8.240 nan 0.000 0.484 170 V N 6.398 126.312 119.914 -0.001 0.000 2.368 170 V HA 0.472 4.590 4.120 -0.004 0.000 0.266 170 V C -2.303 173.793 176.094 0.004 0.000 1.045 170 V CA -2.327 59.971 62.300 -0.004 0.000 0.899 170 V CB 0.629 32.447 31.823 -0.008 0.000 1.006 170 V HN 0.616 nan 8.190 nan 0.000 0.470 171 P HA 0.277 nan 4.420 nan 0.000 0.272 171 P C -2.734 174.574 177.300 0.012 0.000 1.223 171 P CA -1.410 61.694 63.100 0.006 0.000 0.784 171 P CB 0.241 31.943 31.700 0.004 0.000 0.923 172 P HA 0.101 nan 4.420 nan 0.000 0.276 172 P C -0.226 177.056 177.300 -0.029 0.000 1.235 172 P CA -0.015 63.087 63.100 0.003 0.000 0.772 172 P CB 0.375 32.074 31.700 -0.001 0.000 0.871 173 A N 5.377 128.158 122.820 -0.066 0.000 2.511 173 A HA 0.115 4.433 4.320 -0.004 0.000 0.242 173 A C 0.478 177.914 177.584 -0.246 0.000 1.069 173 A CA -0.136 51.805 52.037 -0.161 0.000 0.763 173 A CB -0.213 18.527 19.000 -0.432 0.000 1.001 173 A HN 0.487 nan 8.150 nan 0.000 0.498 174 R N 1.891 122.263 120.500 -0.213 0.000 2.229 174 R HA 0.478 4.816 4.340 -0.004 0.000 0.332 174 R C -1.125 175.024 176.300 -0.253 0.000 0.989 174 R CA -0.484 55.503 56.100 -0.189 0.000 0.842 174 R CB 1.411 31.636 30.300 -0.124 0.000 1.119 174 R HN 0.456 nan 8.270 nan 0.000 0.456 175 V N 4.713 124.486 119.914 -0.234 0.000 2.630 175 V HA 0.429 4.546 4.120 -0.004 0.000 0.305 175 V C -0.164 175.817 176.094 -0.188 0.000 1.046 175 V CA -0.849 61.320 62.300 -0.218 0.000 0.934 175 V CB 2.078 33.803 31.823 -0.163 0.000 1.003 175 V HN 0.595 nan 8.190 nan 0.000 0.451 176 L N 4.381 125.475 121.223 -0.215 0.000 2.381 176 L HA 0.645 4.983 4.340 -0.004 0.000 0.274 176 L C -1.117 175.537 176.870 -0.359 0.000 0.988 176 L CA -0.600 54.044 54.840 -0.325 0.000 0.824 176 L CB 1.971 43.787 42.059 -0.405 0.000 1.263 176 L HN 0.510 nan 8.230 nan 0.000 0.410 177 V N 5.588 125.292 119.914 -0.351 0.000 2.334 177 V HA 0.398 4.515 4.120 -0.004 0.000 0.281 177 V C -0.749 175.170 176.094 -0.292 0.000 1.016 177 V CA -0.273 61.888 62.300 -0.230 0.000 0.832 177 V CB 1.195 32.967 31.823 -0.086 0.000 0.999 177 V HN 0.510 nan 8.190 nan 0.000 0.439 178 F N 5.534 125.470 119.950 -0.023 0.000 2.404 178 F HA 0.665 5.190 4.527 -0.004 0.000 0.359 178 F C 1.051 176.858 175.800 0.011 0.000 1.134 178 F CA 0.237 58.226 58.000 -0.018 0.000 1.160 178 F CB 1.021 40.010 39.000 -0.019 0.000 1.186 178 F HN 0.785 nan 8.300 nan 0.000 0.526 179 G N 2.499 111.408 108.800 0.182 0.000 2.788 179 G HA2 -0.074 3.883 3.960 -0.004 0.000 0.301 179 G HA3 -0.074 3.883 3.960 -0.004 0.000 0.301 179 G C -0.710 174.259 174.900 0.115 0.000 1.000 179 G CA -0.961 44.229 45.100 0.150 0.000 1.267 179 G HN 0.545 nan 8.290 nan 0.000 0.578 180 V N 2.222 122.211 119.914 0.125 0.000 1.984 180 V HA 0.521 4.638 4.120 -0.004 0.000 0.272 180 V C 1.591 177.750 176.094 0.109 0.000 1.706 180 V CA 0.791 63.161 62.300 0.117 0.000 1.644 180 V CB -0.310 31.611 31.823 0.162 0.000 1.509 180 V HN 1.004 nan 8.190 nan 0.000 0.511 181 G N 0.673 109.531 108.800 0.097 0.000 2.773 181 G HA2 0.367 4.325 3.960 -0.004 0.000 0.186 181 G HA3 0.367 4.325 3.960 -0.004 0.000 0.186 181 G C 1.009 175.955 174.900 0.075 0.000 1.411 181 G CA -0.053 45.100 45.100 0.088 0.000 1.054 181 G HN 0.102 nan 8.290 nan 0.000 0.579 182 V N 1.027 120.984 119.914 0.070 0.000 2.295 182 V HA -0.128 3.990 4.120 -0.004 0.000 0.246 182 V C 3.287 179.421 176.094 0.068 0.000 1.049 182 V CA 2.631 64.969 62.300 0.063 0.000 1.024 182 V CB -0.871 30.987 31.823 0.059 0.000 0.648 182 V HN 0.720 nan 8.190 nan 0.000 0.447 183 A N 0.150 123.013 122.820 0.073 0.000 1.929 183 A HA 0.008 4.326 4.320 -0.004 0.000 0.216 183 A C 2.378 180.007 177.584 0.074 0.000 1.176 183 A CA 1.646 53.728 52.037 0.075 0.000 0.628 183 A CB -1.048 17.996 19.000 0.074 0.000 0.816 183 A HN 0.521 nan 8.150 nan 0.000 0.444 184 G N 0.028 108.873 108.800 0.074 0.000 2.418 184 G HA2 -0.155 3.803 3.960 -0.004 0.000 0.217 184 G HA3 -0.155 3.803 3.960 -0.004 0.000 0.217 184 G C 1.538 176.478 174.900 0.066 0.000 1.158 184 G CA 1.027 46.169 45.100 0.069 0.000 0.771 184 G HN 0.422 nan 8.290 nan 0.000 0.545 185 L N -0.203 121.061 121.223 0.069 0.000 2.083 185 L HA -0.110 4.227 4.340 -0.004 0.000 0.209 185 L C 2.940 179.851 176.870 0.068 0.000 1.083 185 L CA 1.258 56.138 54.840 0.066 0.000 0.752 185 L CB -0.304 41.791 42.059 0.061 0.000 0.899 185 L HN 0.216 nan 8.230 nan 0.000 0.433 186 Q N 0.174 120.019 119.800 0.075 0.000 2.079 186 Q HA -0.123 4.214 4.340 -0.004 0.000 0.200 186 Q C 2.211 178.272 176.000 0.102 0.000 0.974 186 Q CA 1.944 57.802 55.803 0.091 0.000 0.840 186 Q CB -0.273 28.527 28.738 0.105 0.000 0.898 186 Q HN 0.429 nan 8.270 nan 0.000 0.430 187 A N 0.271 123.142 122.820 0.086 0.000 1.877 187 A HA -0.150 4.168 4.320 -0.004 0.000 0.216 187 A C 2.153 179.783 177.584 0.076 0.000 1.186 187 A CA 1.532 53.613 52.037 0.074 0.000 0.620 187 A CB -0.794 18.241 19.000 0.058 0.000 0.822 187 A HN 0.456 nan 8.150 nan 0.000 0.443 188 I N -0.232 120.377 120.570 0.064 0.000 2.163 188 I HA -0.316 3.851 4.170 -0.004 0.000 0.243 188 I C 3.013 179.173 176.117 0.073 0.000 1.085 188 I CA 1.149 62.484 61.300 0.058 0.000 1.347 188 I CB -0.519 37.510 38.000 0.049 0.000 1.044 188 I HN 0.380 nan 8.210 nan 0.000 0.408 189 A N 0.645 123.510 122.820 0.076 0.000 1.851 189 A HA -0.230 4.087 4.320 -0.004 0.000 0.216 189 A C 2.398 180.039 177.584 0.096 0.000 1.195 189 A CA 2.692 54.776 52.037 0.078 0.000 0.622 189 A CB -1.287 17.758 19.000 0.074 0.000 0.831 189 A HN 0.390 nan 8.150 nan 0.000 0.444 190 T N 0.319 114.944 114.554 0.117 0.000 2.803 190 T HA -0.027 4.320 4.350 -0.004 0.000 0.269 190 T C 2.122 176.889 174.700 0.112 0.000 1.052 190 T CA 1.554 63.733 62.100 0.131 0.000 1.136 190 T CB -0.438 68.531 68.868 0.167 0.000 0.864 190 T HN 0.614 nan 8.240 nan 0.000 0.467 191 A N 1.857 124.761 122.820 0.140 0.000 1.873 191 A HA -0.092 4.226 4.320 -0.004 0.000 0.215 191 A C 2.319 180.037 177.584 0.224 0.000 1.186 191 A CA 1.200 53.386 52.037 0.249 0.000 0.616 191 A CB -0.335 18.797 19.000 0.220 0.000 0.823 191 A HN 0.313 nan 8.150 nan 0.000 0.442 192 K N -0.418 120.063 120.400 0.136 0.000 2.063 192 K HA -0.145 4.173 4.320 -0.004 0.000 0.208 192 K C 2.239 178.905 176.600 0.109 0.000 1.048 192 K CA 1.406 57.757 56.287 0.106 0.000 0.928 192 K CB -0.275 32.269 32.500 0.073 0.000 0.713 192 K HN 0.420 nan 8.250 nan 0.000 0.442 193 R N 0.752 121.313 120.500 0.102 0.000 2.096 193 R HA -0.102 4.236 4.340 -0.004 0.000 0.240 193 R C 2.356 178.713 176.300 0.096 0.000 1.139 193 R CA 1.291 57.443 56.100 0.086 0.000 0.952 193 R CB -0.420 29.928 30.300 0.081 0.000 0.854 193 R HN 0.146 nan 8.270 nan 0.000 0.436 194 L N -0.665 120.631 121.223 0.121 0.000 2.456 194 L HA -0.017 4.321 4.340 -0.004 0.000 0.224 194 L C 1.148 178.144 176.870 0.210 0.000 1.148 194 L CA 0.845 55.767 54.840 0.137 0.000 0.825 194 L CB 0.009 42.102 42.059 0.058 0.000 0.937 194 L HN 0.637 nan 8.230 nan 0.000 0.450 195 G N -0.971 107.942 108.800 0.188 0.000 2.148 195 G HA2 -0.183 3.775 3.960 -0.004 0.000 0.203 195 G HA3 -0.183 3.775 3.960 -0.004 0.000 0.203 195 G C 0.320 175.297 174.900 0.130 0.000 0.993 195 G CA -0.097 45.088 45.100 0.143 0.000 0.661 195 G HN 0.478 nan 8.290 nan 0.000 0.518 196 A N -0.808 122.108 122.820 0.159 0.000 2.267 196 A HA 0.766 5.084 4.320 -0.004 0.000 0.271 196 A C 0.475 178.056 177.584 -0.004 0.000 1.131 196 A CA 0.257 52.302 52.037 0.012 0.000 0.818 196 A CB 1.019 19.969 19.000 -0.084 0.000 1.118 196 A HN 1.129 nan 8.150 nan 0.000 0.501 197 V N 1.304 121.184 119.914 -0.056 0.000 2.313 197 V HA 0.305 4.423 4.120 -0.004 0.000 0.278 197 V C -0.343 175.714 176.094 -0.061 0.000 1.017 197 V CA -0.319 61.956 62.300 -0.041 0.000 0.823 197 V CB 0.947 32.742 31.823 -0.047 0.000 1.010 197 V HN 0.577 nan 8.190 nan 0.000 0.443 198 V N 6.486 126.377 119.914 -0.037 0.000 2.509 198 V HA 0.499 4.617 4.120 -0.004 0.000 0.284 198 V C 0.096 176.150 176.094 -0.067 0.000 1.047 198 V CA -0.416 61.853 62.300 -0.051 0.000 0.952 198 V CB 1.528 33.342 31.823 -0.015 0.000 0.988 198 V HN 0.785 nan 8.190 nan 0.000 0.469 199 M N 3.786 123.317 119.600 -0.116 0.000 2.465 199 M HA 0.813 5.291 4.480 -0.004 0.000 0.316 199 M C -0.461 175.711 176.300 -0.213 0.000 1.121 199 M CA -0.188 55.019 55.300 -0.155 0.000 0.934 199 M CB 1.962 34.446 32.600 -0.193 0.000 1.692 199 M HN 0.852 nan 8.290 nan 0.000 0.444 200 A N 1.732 124.410 122.820 -0.235 0.000 2.549 200 A HA 0.897 5.214 4.320 -0.004 0.000 0.297 200 A C -1.069 176.186 177.584 -0.548 0.000 1.061 200 A CA -0.588 51.280 52.037 -0.282 0.000 0.690 200 A CB 1.854 20.804 19.000 -0.083 0.000 1.287 200 A HN 0.656 nan 8.150 nan 0.000 0.402 201 T N 0.281 114.550 114.554 -0.474 0.000 2.894 201 T HA 0.652 5.000 4.350 -0.004 0.000 0.309 201 T C -2.191 172.450 174.700 -0.098 0.000 1.208 201 T CA -0.329 61.413 62.100 -0.597 0.000 1.016 201 T CB 1.629 70.266 68.868 -0.385 0.000 1.192 201 T HN 0.814 nan 8.240 nan 0.000 0.491 202 D N 0.965 121.438 120.400 0.121 0.000 2.663 202 D HA 0.220 4.858 4.640 -0.004 0.000 0.233 202 D C 1.262 177.780 176.300 0.364 0.000 1.240 202 D CA -0.332 53.837 54.000 0.282 0.000 0.774 202 D CB 2.144 43.131 40.800 0.312 0.000 1.443 202 D HN 0.392 nan 8.370 nan 0.000 0.441 203 V N 0.546 120.618 119.914 0.263 0.000 2.591 203 V HA 0.182 4.299 4.120 -0.004 0.000 0.249 203 V C 1.149 177.328 176.094 0.142 0.000 1.053 203 V CA 0.598 63.020 62.300 0.203 0.000 1.068 203 V CB -0.530 31.309 31.823 0.027 0.000 0.689 203 V HN 0.317 nan 8.190 nan 0.000 0.462 204 R N 0.617 121.196 120.500 0.130 0.000 2.537 204 R HA 0.468 4.806 4.340 -0.004 0.000 0.280 204 R C 1.505 177.834 176.300 0.048 0.000 1.058 204 R CA 0.403 56.548 56.100 0.076 0.000 1.057 204 R CB 0.992 31.334 30.300 0.070 0.000 0.973 204 R HN 0.426 nan 8.270 nan 0.000 0.438 205 A N 3.384 126.203 122.820 -0.001 0.000 1.873 205 A HA -0.179 4.139 4.320 -0.004 0.000 0.215 205 A C 2.222 179.735 177.584 -0.119 0.000 1.186 205 A CA 1.734 53.732 52.037 -0.064 0.000 0.616 205 A CB -0.614 18.360 19.000 -0.044 0.000 0.823 205 A HN 0.859 nan 8.150 nan 0.000 0.442 206 A N -1.039 121.739 122.820 -0.070 0.000 1.892 206 A HA -0.199 4.119 4.320 -0.004 0.000 0.218 206 A C 2.262 179.789 177.584 -0.096 0.000 1.188 206 A CA 2.620 54.614 52.037 -0.072 0.000 0.631 206 A CB -1.617 17.361 19.000 -0.036 0.000 0.822 206 A HN 0.440 nan 8.150 nan 0.000 0.447 207 T N -0.470 114.047 114.554 -0.062 0.000 2.635 207 T HA -0.328 4.020 4.350 -0.004 0.000 0.265 207 T C 1.929 176.547 174.700 -0.136 0.000 1.058 207 T CA 2.334 64.421 62.100 -0.023 0.000 1.162 207 T CB -0.359 68.573 68.868 0.106 0.000 0.859 207 T HN 0.692 nan 8.240 nan 0.000 0.449 208 K N 0.527 120.618 120.400 -0.515 0.000 2.127 208 K HA -0.238 4.080 4.320 -0.004 0.000 0.208 208 K C 2.266 178.704 176.600 -0.269 0.000 1.047 208 K CA 2.093 57.904 56.287 -0.793 0.000 0.927 208 K CB -0.147 31.704 32.500 -1.083 0.000 0.716 208 K HN 0.528 nan 8.250 nan 0.000 0.450 209 E N 0.037 120.135 120.200 -0.169 0.000 2.112 209 E HA -0.160 4.187 4.350 -0.004 0.000 0.190 209 E C 1.976 178.559 176.600 -0.028 0.000 0.979 209 E CA 0.711 57.064 56.400 -0.079 0.000 0.814 209 E CB 0.128 29.789 29.700 -0.065 0.000 0.762 209 E HN 0.440 nan 8.360 nan 0.000 0.460 210 Q N 0.064 119.853 119.800 -0.019 0.000 2.135 210 Q HA -0.149 4.188 4.340 -0.004 0.000 0.204 210 Q C 2.290 178.314 176.000 0.040 0.000 0.981 210 Q CA 1.504 57.315 55.803 0.014 0.000 0.856 210 Q CB -0.026 28.726 28.738 0.023 0.000 0.902 210 Q HN 0.195 nan 8.270 nan 0.000 0.425 211 V N 1.313 121.268 119.914 0.068 0.000 2.427 211 V HA -0.227 3.890 4.120 -0.004 0.000 0.248 211 V C 1.858 178.000 176.094 0.081 0.000 1.051 211 V CA 1.836 64.201 62.300 0.109 0.000 1.048 211 V CB -0.349 31.614 31.823 0.234 0.000 0.666 211 V HN 0.349 nan 8.190 nan 0.000 0.456 212 E N 0.407 120.642 120.200 0.059 0.000 2.150 212 E HA -0.147 4.201 4.350 -0.004 0.000 0.193 212 E C 2.160 178.779 176.600 0.031 0.000 0.985 212 E CA 1.429 57.855 56.400 0.044 0.000 0.814 212 E CB -0.173 29.542 29.700 0.025 0.000 0.752 212 E HN 0.707 nan 8.360 nan 0.000 0.466 213 S N -0.080 115.634 115.700 0.024 0.000 2.603 213 S HA 0.076 4.543 4.470 -0.004 0.000 0.220 213 S C 1.609 176.224 174.600 0.026 0.000 0.967 213 S CA 0.137 58.349 58.200 0.020 0.000 0.920 213 S CB 0.070 63.278 63.200 0.013 0.000 0.773 213 S HN 0.147 nan 8.310 nan 0.000 0.529 214 L N 0.106 121.349 121.223 0.034 0.000 2.590 214 L HA 0.413 4.751 4.340 -0.004 0.000 0.227 214 L C 1.849 178.742 176.870 0.038 0.000 1.099 214 L CA 0.555 55.418 54.840 0.038 0.000 0.872 214 L CB 0.250 42.336 42.059 0.045 0.000 1.088 214 L HN 0.590 nan 8.230 nan 0.000 0.479 215 G N -0.619 108.203 108.800 0.037 0.000 2.211 215 G HA2 -0.191 3.767 3.960 -0.004 0.000 0.201 215 G HA3 -0.191 3.767 3.960 -0.004 0.000 0.201 215 G C 0.584 175.504 174.900 0.033 0.000 0.997 215 G CA -0.319 44.801 45.100 0.033 0.000 0.652 215 G HN 0.441 nan 8.290 nan 0.000 0.500 216 G N -0.224 108.600 108.800 0.041 0.000 2.599 216 G HA2 0.493 4.451 3.960 -0.004 0.000 0.264 216 G HA3 0.493 4.451 3.960 -0.004 0.000 0.264 216 G C -0.299 174.632 174.900 0.051 0.000 1.200 216 G CA 0.033 45.156 45.100 0.038 0.000 0.896 216 G HN 0.327 nan 8.290 nan 0.000 0.536 217 K N 0.485 120.907 120.400 0.037 0.000 2.413 217 K HA 0.276 4.594 4.320 -0.004 0.000 0.257 217 K C -1.550 175.090 176.600 0.067 0.000 0.946 217 K CA -0.750 55.570 56.287 0.055 0.000 0.823 217 K CB 1.356 33.866 32.500 0.017 0.000 1.109 217 K HN 0.288 nan 8.250 nan 0.000 0.427 218 F N 5.006 124.946 119.950 -0.016 0.000 2.456 218 F HA 0.284 4.809 4.527 -0.003 0.000 0.358 218 F C 0.391 176.183 175.800 -0.013 0.000 1.095 218 F CA -0.314 57.678 58.000 -0.013 0.000 1.216 218 F CB 0.506 39.507 39.000 0.002 0.000 1.125 218 F HN 0.397 nan 8.300 nan 0.000 0.549 219 I N 5.970 126.195 120.570 -0.575 0.000 2.276 219 I HA 0.079 4.246 4.170 -0.004 0.000 0.290 219 I C 0.026 175.968 176.117 -0.291 0.000 1.109 219 I CA -0.253 60.850 61.300 -0.327 0.000 1.229 219 I CB 0.187 37.994 38.000 -0.323 0.000 1.452 219 I HN 0.503 nan 8.210 nan 0.000 0.497 220 T N 5.592 120.213 114.554 0.112 0.000 2.761 220 T HA 0.062 4.410 4.350 -0.004 0.000 0.287 220 T C 0.570 175.343 174.700 0.121 0.000 0.931 220 T CA 0.042 62.314 62.100 0.287 0.000 1.164 220 T CB 1.019 70.049 68.868 0.270 0.000 0.876 220 T HN 0.336 nan 8.240 nan 0.000 0.534 221 V N 4.027 124.020 119.914 0.131 0.000 3.950 221 V HA 0.152 4.270 4.120 -0.004 0.000 0.265 221 V C 0.535 176.657 176.094 0.047 0.000 0.909 221 V CA 0.196 62.510 62.300 0.023 0.000 0.910 221 V CB 0.296 32.120 31.823 0.002 0.000 1.213 221 V HN 1.104 nan 8.190 nan 0.000 0.409 233 G N -0.297 108.404 108.800 -0.164 0.000 3.279 233 G HA2 0.460 4.417 3.960 -0.004 0.000 0.230 233 G HA3 0.460 4.417 3.960 -0.004 0.000 0.230 233 G C 0.989 175.623 174.900 -0.443 0.000 1.230 233 G CA 0.726 45.685 45.100 -0.235 0.000 0.891 233 G HN 1.712 nan 8.290 nan 0.000 0.518 234 G N -1.362 107.102 108.800 -0.560 0.000 3.732 234 G HA2 0.141 4.098 3.960 -0.004 0.000 0.220 234 G HA3 0.141 4.098 3.960 -0.004 0.000 0.220 234 G C -0.010 174.638 174.900 -0.420 0.000 0.903 234 G CA 0.198 44.980 45.100 -0.531 0.000 0.896 234 G HN 0.554 nan 8.290 nan 0.000 0.685 235 Y N -1.608 118.694 120.300 0.004 0.000 3.129 235 Y HA 0.891 5.440 4.550 -0.002 0.000 0.266 235 Y C 0.137 176.037 175.900 0.001 0.000 2.052 235 Y CA -1.716 56.388 58.100 0.007 0.000 1.035 235 Y CB -0.092 38.374 38.460 0.010 0.000 2.140 235 Y HN 0.773 nan 8.280 nan 0.000 0.420 236 A N -0.027 122.967 122.820 0.289 0.000 2.486 236 A HA 0.879 5.197 4.320 -0.004 0.000 0.289 236 A C -1.218 176.394 177.584 0.047 0.000 1.176 236 A CA -1.079 51.034 52.037 0.126 0.000 0.757 236 A CB 1.950 20.986 19.000 0.060 0.000 1.337 236 A HN 0.614 nan 8.150 nan 0.000 0.423 237 K N 0.086 120.488 120.400 0.003 0.000 2.346 237 K HA 0.527 4.845 4.320 -0.004 0.000 0.238 237 K C -0.794 175.772 176.600 -0.056 0.000 1.039 237 K CA -0.843 55.426 56.287 -0.031 0.000 0.861 237 K CB 0.810 33.298 32.500 -0.019 0.000 1.278 237 K HN 0.677 nan 8.250 nan 0.000 0.460 238 E N 0.547 120.715 120.200 -0.052 0.000 2.492 238 E HA -0.101 4.246 4.350 -0.004 0.000 0.266 238 E C 0.535 177.077 176.600 -0.096 0.000 1.187 238 E CA 0.771 57.140 56.400 -0.051 0.000 1.036 238 E CB 0.212 29.895 29.700 -0.029 0.000 0.994 238 E HN 0.389 nan 8.360 nan 0.000 0.468 239 M N -0.090 119.457 119.600 -0.088 0.000 2.249 239 M HA 0.255 4.732 4.480 -0.004 0.000 0.318 239 M C 0.259 176.563 176.300 0.006 0.000 0.930 239 M CA 0.735 55.923 55.300 -0.186 0.000 1.080 239 M CB -0.054 32.233 32.600 -0.521 0.000 1.797 239 M HN 0.603 nan 8.290 nan 0.000 0.619 240 G N 1.841 110.671 108.800 0.050 0.000 2.716 240 G HA2 -0.188 3.770 3.960 -0.004 0.000 0.686 240 G HA3 -0.188 3.770 3.960 -0.004 0.000 0.686 240 G C 0.254 175.222 174.900 0.114 0.000 1.337 240 G CA 0.112 45.255 45.100 0.070 0.000 0.829 240 G HN 0.341 nan 8.290 nan 0.000 0.599 241 E N 0.082 120.324 120.200 0.071 0.000 2.219 241 E HA -0.171 4.177 4.350 -0.004 0.000 0.198 241 E C 2.061 178.699 176.600 0.064 0.000 0.998 241 E CA 2.476 58.910 56.400 0.057 0.000 0.818 241 E CB -0.073 29.645 29.700 0.031 0.000 0.741 241 E HN 0.736 nan 8.360 nan 0.000 0.477 242 E N -1.704 118.546 120.200 0.082 0.000 2.208 242 E HA -0.117 4.231 4.350 -0.004 0.000 0.193 242 E C 1.552 178.215 176.600 0.106 0.000 0.988 242 E CA 0.719 57.164 56.400 0.076 0.000 0.828 242 E CB -0.191 29.554 29.700 0.074 0.000 0.763 242 E HN 0.404 nan 8.360 nan 0.000 0.478 243 F N 1.028 120.982 119.950 0.007 0.000 2.147 243 F HA 0.077 4.601 4.527 -0.004 0.000 0.291 243 F C 2.372 178.177 175.800 0.008 0.000 1.093 243 F CA 1.242 59.249 58.000 0.013 0.000 1.263 243 F CB -0.231 38.780 39.000 0.017 0.000 1.036 243 F HN -0.190 nan 8.300 nan 0.000 0.481 244 R N 0.891 121.468 120.500 0.128 0.000 2.140 244 R HA -0.237 4.100 4.340 -0.004 0.000 0.250 244 R C 2.182 178.412 176.300 -0.117 0.000 1.150 244 R CA 2.129 58.230 56.100 0.002 0.000 0.966 244 R CB -0.287 30.047 30.300 0.056 0.000 0.869 244 R HN 0.306 nan 8.270 nan 0.000 0.445 245 K N 0.188 120.539 120.400 -0.080 0.000 2.001 245 K HA -0.134 4.183 4.320 -0.004 0.000 0.208 245 K C 2.194 178.713 176.600 -0.136 0.000 1.048 245 K CA 1.461 57.698 56.287 -0.084 0.000 0.932 245 K CB -0.112 32.363 32.500 -0.042 0.000 0.715 245 K HN 0.147 nan 8.250 nan 0.000 0.437 246 K N 1.043 121.332 120.400 -0.186 0.000 2.152 246 K HA -0.222 4.096 4.320 -0.004 0.000 0.206 246 K C 2.233 178.661 176.600 -0.287 0.000 1.048 246 K CA 1.313 57.472 56.287 -0.213 0.000 0.933 246 K CB 0.063 32.428 32.500 -0.224 0.000 0.721 246 K HN 0.203 nan 8.250 nan 0.000 0.447 247 Q N -0.005 119.534 119.800 -0.434 0.000 1.941 247 Q HA -0.118 4.220 4.340 -0.004 0.000 0.201 247 Q C 1.943 177.844 176.000 -0.165 0.000 0.982 247 Q CA 1.523 57.108 55.803 -0.364 0.000 0.839 247 Q CB -0.215 28.276 28.738 -0.412 0.000 0.904 247 Q HN 0.320 nan 8.270 nan 0.000 0.427 248 A N 0.512 123.252 122.820 -0.134 0.000 2.148 248 A HA -0.288 4.030 4.320 -0.004 0.000 0.222 248 A C 1.751 179.300 177.584 -0.060 0.000 1.161 248 A CA 2.011 54.001 52.037 -0.078 0.000 0.662 248 A CB -0.690 18.261 19.000 -0.081 0.000 0.799 248 A HN 0.582 nan 8.150 nan 0.000 0.466 249 E N 0.151 120.303 120.200 -0.080 0.000 2.028 249 E HA 0.056 4.403 4.350 -0.004 0.000 0.190 249 E C 1.830 178.401 176.600 -0.048 0.000 0.984 249 E CA 1.606 57.970 56.400 -0.060 0.000 0.800 249 E CB -0.471 29.189 29.700 -0.067 0.000 0.758 249 E HN 0.423 nan 8.360 nan 0.000 0.448 250 A N -0.161 122.623 122.820 -0.060 0.000 2.218 250 A HA 0.161 4.479 4.320 -0.004 0.000 0.209 250 A C 2.103 179.664 177.584 -0.040 0.000 1.168 250 A CA 0.597 52.605 52.037 -0.047 0.000 0.804 250 A CB 0.025 18.995 19.000 -0.051 0.000 0.834 250 A HN 0.196 nan 8.150 nan 0.000 0.482 251 V N -0.723 119.178 119.914 -0.022 0.000 2.341 251 V HA -0.124 3.993 4.120 -0.004 0.000 0.240 251 V C 2.296 178.406 176.094 0.026 0.000 1.035 251 V CA 1.478 63.793 62.300 0.025 0.000 1.033 251 V CB -0.648 31.256 31.823 0.135 0.000 0.678 251 V HN 0.537 nan 8.190 nan 0.000 0.464 252 L N 0.625 121.860 121.223 0.020 0.000 2.123 252 L HA -0.304 4.034 4.340 -0.004 0.000 0.217 252 L C 2.444 179.314 176.870 -0.001 0.000 1.081 252 L CA 2.113 56.960 54.840 0.012 0.000 0.772 252 L CB -0.645 41.411 42.059 -0.004 0.000 0.890 252 L HN 0.303 nan 8.230 nan 0.000 0.437 253 K N -1.099 119.294 120.400 -0.012 0.000 2.113 253 K HA -0.197 4.121 4.320 -0.004 0.000 0.208 253 K C 1.892 178.478 176.600 -0.023 0.000 1.047 253 K CA 1.631 57.907 56.287 -0.018 0.000 0.928 253 K CB -0.191 32.296 32.500 -0.022 0.000 0.716 253 K HN 0.403 nan 8.250 nan 0.000 0.446 254 E N 0.441 120.622 120.200 -0.031 0.000 2.216 254 E HA -0.032 4.316 4.350 -0.004 0.000 0.192 254 E C 1.945 178.520 176.600 -0.041 0.000 0.973 254 E CA 0.219 56.590 56.400 -0.049 0.000 0.851 254 E CB -0.105 29.545 29.700 -0.082 0.000 0.804 254 E HN 0.099 nan 8.360 nan 0.000 0.477 255 L N 1.656 122.872 121.223 -0.011 0.000 2.189 255 L HA -0.174 4.164 4.340 -0.004 0.000 0.214 255 L C 2.300 179.169 176.870 -0.002 0.000 1.097 255 L CA 1.269 56.118 54.840 0.016 0.000 0.764 255 L CB -0.466 41.636 42.059 0.072 0.000 0.900 255 L HN 0.024 nan 8.230 nan 0.000 0.436 256 V N -3.743 116.167 119.914 -0.007 0.000 2.548 256 V HA -0.175 3.942 4.120 -0.004 0.000 0.249 256 V C 2.174 178.258 176.094 -0.016 0.000 1.055 256 V CA 1.625 63.921 62.300 -0.008 0.000 1.065 256 V CB -0.984 30.836 31.823 -0.006 0.000 0.681 256 V HN 0.417 nan 8.190 nan 0.000 0.462 257 K N 0.545 120.929 120.400 -0.027 0.000 2.426 257 K HA 0.152 4.469 4.320 -0.004 0.000 0.193 257 K C 0.653 177.220 176.600 -0.054 0.000 1.028 257 K CA 0.246 56.513 56.287 -0.033 0.000 1.047 257 K CB -0.054 32.425 32.500 -0.035 0.000 0.821 257 K HN 0.496 nan 8.250 nan 0.000 0.513 258 T N 1.722 116.236 114.554 -0.067 0.000 2.926 258 T HA 0.005 4.352 4.350 -0.004 0.000 0.307 258 T C 0.511 175.132 174.700 -0.132 0.000 1.059 258 T CA -0.009 62.026 62.100 -0.108 0.000 1.122 258 T CB 0.966 69.773 68.868 -0.101 0.000 0.972 258 T HN 0.066 nan 8.240 nan 0.000 0.545 259 D N 0.440 120.704 120.400 -0.227 0.000 2.615 259 D HA 0.165 4.803 4.640 -0.004 0.000 0.259 259 D C 0.433 176.433 176.300 -0.499 0.000 0.999 259 D CA 0.566 54.346 54.000 -0.367 0.000 0.938 259 D CB 0.508 41.019 40.800 -0.482 0.000 1.121 259 D HN 0.300 nan 8.370 nan 0.000 0.487 260 I N 1.040 121.337 120.570 -0.456 0.000 2.509 260 I HA 0.540 4.708 4.170 -0.004 0.000 0.293 260 I C -0.489 175.524 176.117 -0.174 0.000 1.020 260 I CA -1.032 60.074 61.300 -0.324 0.000 1.088 260 I CB 1.588 39.416 38.000 -0.285 0.000 1.267 260 I HN -0.201 nan 8.210 nan 0.000 0.430 261 A N 7.612 130.383 122.820 -0.082 0.000 2.335 261 A HA 0.801 5.118 4.320 -0.004 0.000 0.304 261 A C -0.744 176.873 177.584 0.054 0.000 1.118 261 A CA -0.448 51.584 52.037 -0.007 0.000 0.757 261 A CB 0.919 19.979 19.000 0.101 0.000 1.188 261 A HN 0.620 nan 8.150 nan 0.000 0.460 262 I N 3.117 123.717 120.570 0.050 0.000 2.355 262 I HA 0.337 4.505 4.170 -0.004 0.000 0.288 262 I C 0.396 176.611 176.117 0.163 0.000 0.999 262 I CA -0.342 61.007 61.300 0.081 0.000 1.163 262 I CB 2.024 40.051 38.000 0.046 0.000 1.316 262 I HN 0.710 nan 8.210 nan 0.000 0.454 263 T N 0.692 115.353 114.554 0.179 0.000 2.829 263 T HA 0.469 4.817 4.350 -0.004 0.000 0.282 263 T C 0.536 175.306 174.700 0.117 0.000 0.990 263 T CA -0.407 61.816 62.100 0.204 0.000 1.028 263 T CB 1.610 70.539 68.868 0.101 0.000 0.951 263 T HN 0.741 nan 8.240 nan 0.000 0.460 264 T N -1.488 113.140 114.554 0.123 0.000 3.186 264 T HA 0.517 4.865 4.350 -0.004 0.000 0.292 264 T C 0.840 175.587 174.700 0.079 0.000 0.915 264 T CA 0.045 62.198 62.100 0.088 0.000 0.902 264 T CB -0.192 68.728 68.868 0.088 0.000 1.192 264 T HN 1.034 nan 8.240 nan 0.000 0.563 265 A N 1.569 124.440 122.820 0.086 0.000 2.531 265 A HA 0.611 4.928 4.320 -0.004 0.000 0.236 265 A C -0.362 177.245 177.584 0.038 0.000 1.062 265 A CA 0.155 52.234 52.037 0.070 0.000 0.760 265 A CB -0.010 19.032 19.000 0.071 0.000 0.995 265 A HN 0.499 nan 8.150 nan 0.000 0.501 266 L N 1.322 122.562 121.223 0.028 0.000 2.540 266 L HA 0.660 4.998 4.340 -0.004 0.000 0.256 266 L C -0.937 175.913 176.870 -0.034 0.000 1.001 266 L CA -0.128 54.712 54.840 0.000 0.000 0.843 266 L CB 2.099 44.164 42.059 0.010 0.000 1.436 266 L HN 0.645 nan 8.230 nan 0.000 0.410 267 I N 3.119 123.647 120.570 -0.070 0.000 2.531 267 I HA 0.301 4.468 4.170 -0.004 0.000 0.283 267 I C -2.255 173.753 176.117 -0.181 0.000 1.083 267 I CA -1.616 59.606 61.300 -0.131 0.000 1.071 267 I CB 2.002 39.948 38.000 -0.091 0.000 1.210 267 I HN 0.408 nan 8.210 nan 0.000 0.450 268 P HA -0.143 nan 4.420 nan 0.000 0.263 268 P C 0.814 178.013 177.300 -0.169 0.000 1.145 268 P CA 0.892 63.806 63.100 -0.309 0.000 0.755 268 P CB 0.307 31.643 31.700 -0.606 0.000 0.746 269 G N 2.120 110.859 108.800 -0.102 0.000 2.424 269 G HA2 -0.262 3.696 3.960 -0.004 0.000 0.294 269 G HA3 -0.262 3.696 3.960 -0.004 0.000 0.294 269 G C 0.062 174.929 174.900 -0.056 0.000 0.939 269 G CA 0.440 45.503 45.100 -0.060 0.000 1.143 269 G HN 0.553 nan 8.290 nan 0.000 0.507 270 K N -1.249 119.118 120.400 -0.055 0.000 2.499 270 K HA 0.458 4.776 4.320 -0.004 0.000 0.284 270 K C -2.966 173.612 176.600 -0.037 0.000 1.039 270 K CA -1.445 54.815 56.287 -0.045 0.000 0.873 270 K CB 0.646 33.113 32.500 -0.056 0.000 1.545 270 K HN 0.011 nan 8.250 nan 0.000 0.402 271 P HA 0.385 nan 4.420 nan 0.000 0.287 271 P C -1.290 175.994 177.300 -0.027 0.000 1.270 271 P CA -0.651 62.434 63.100 -0.026 0.000 0.844 271 P CB 0.987 32.674 31.700 -0.022 0.000 1.068 272 A N 3.920 126.726 122.820 -0.024 0.000 2.540 272 A HA 0.268 4.586 4.320 -0.004 0.000 0.239 272 A C -1.833 175.736 177.584 -0.025 0.000 1.061 272 A CA -0.633 51.391 52.037 -0.022 0.000 0.758 272 A CB -1.135 17.854 19.000 -0.019 0.000 0.991 272 A HN 0.430 nan 8.150 nan 0.000 0.502 273 P HA 0.101 nan 4.420 nan 0.000 0.271 273 P C -0.087 177.188 177.300 -0.041 0.000 1.220 273 P CA -0.018 63.071 63.100 -0.018 0.000 0.768 273 P CB 0.995 32.697 31.700 0.003 0.000 0.848 274 V N 5.706 125.592 119.914 -0.047 0.000 2.485 274 V HA -0.040 4.078 4.120 -0.004 0.000 0.287 274 V C 1.120 177.141 176.094 -0.121 0.000 1.022 274 V CA 0.691 62.944 62.300 -0.079 0.000 1.067 274 V CB -0.468 31.317 31.823 -0.063 0.000 0.967 274 V HN 0.473 nan 8.190 nan 0.000 0.479 275 L N 6.591 127.688 121.223 -0.210 0.000 2.685 275 L HA 0.475 4.812 4.340 -0.004 0.000 0.235 275 L C 0.277 176.863 176.870 -0.473 0.000 1.070 275 L CA 0.232 54.842 54.840 -0.384 0.000 0.888 275 L CB 0.459 42.176 42.059 -0.570 0.000 1.203 275 L HN 0.447 nan 8.230 nan 0.000 0.499 276 I N 0.820 121.184 120.570 -0.343 0.000 2.542 276 I HA 0.160 4.328 4.170 -0.004 0.000 0.278 276 I C 0.002 176.027 176.117 -0.153 0.000 1.069 276 I CA -0.335 60.811 61.300 -0.257 0.000 1.100 276 I CB 1.698 39.554 38.000 -0.241 0.000 1.204 276 I HN 0.050 nan 8.210 nan 0.000 0.470 277 T N -0.014 114.469 114.554 -0.117 0.000 2.849 277 T HA 0.266 4.613 4.350 -0.004 0.000 0.284 277 T C 1.024 175.686 174.700 -0.063 0.000 1.004 277 T CA -0.433 61.618 62.100 -0.080 0.000 1.021 277 T CB 1.802 70.634 68.868 -0.060 0.000 1.013 277 T HN 0.530 nan 8.240 nan 0.000 0.527 278 E N 0.177 120.348 120.200 -0.048 0.000 2.070 278 E HA -0.234 4.113 4.350 -0.004 0.000 0.197 278 E C 1.998 178.619 176.600 0.033 0.000 1.004 278 E CA 1.630 58.016 56.400 -0.023 0.000 0.805 278 E CB -0.169 29.546 29.700 0.026 0.000 0.744 278 E HN 0.899 nan 8.360 nan 0.000 0.451 279 E N 0.529 120.743 120.200 0.023 0.000 2.187 279 E HA -0.233 4.115 4.350 -0.004 0.000 0.199 279 E C 1.754 178.364 176.600 0.017 0.000 1.004 279 E CA 1.663 58.076 56.400 0.023 0.000 0.813 279 E CB -0.048 29.653 29.700 0.002 0.000 0.736 279 E HN 0.286 nan 8.360 nan 0.000 0.468 280 M N -0.655 118.943 119.600 -0.003 0.000 2.276 280 M HA -0.037 4.440 4.480 -0.004 0.000 0.262 280 M C 2.348 178.650 176.300 0.003 0.000 1.098 280 M CA 1.173 56.468 55.300 -0.008 0.000 1.167 280 M CB -0.247 32.332 32.600 -0.035 0.000 1.337 280 M HN 0.183 nan 8.290 nan 0.000 0.446 281 V N -2.474 117.432 119.914 -0.014 0.000 2.324 281 V HA -0.242 3.875 4.120 -0.004 0.000 0.250 281 V C 1.975 178.098 176.094 0.049 0.000 1.060 281 V CA 2.441 64.732 62.300 -0.014 0.000 1.042 281 V CB -1.915 29.851 31.823 -0.094 0.000 0.650 281 V HN 0.479 nan 8.190 nan 0.000 0.450 282 T N -0.651 113.972 114.554 0.116 0.000 3.139 282 T HA -0.031 4.317 4.350 -0.004 0.000 0.267 282 T C 1.318 176.060 174.700 0.070 0.000 1.164 282 T CA 1.377 63.576 62.100 0.165 0.000 1.075 282 T CB -0.459 68.527 68.868 0.198 0.000 0.904 282 T HN 0.709 nan 8.240 nan 0.000 0.540 283 K N -0.231 120.195 120.400 0.044 0.000 2.402 283 K HA 0.319 4.637 4.320 -0.004 0.000 0.204 283 K C 0.211 176.822 176.600 0.019 0.000 1.056 283 K CA -0.147 56.155 56.287 0.024 0.000 1.069 283 K CB 0.611 33.120 32.500 0.014 0.000 0.888 283 K HN 0.360 nan 8.250 nan 0.000 0.546 284 M N 1.410 121.024 119.600 0.023 0.000 2.291 284 M HA 0.178 4.656 4.480 -0.004 0.000 0.324 284 M C -0.061 176.250 176.300 0.018 0.000 1.148 284 M CA -0.156 55.152 55.300 0.015 0.000 1.104 284 M CB 0.718 33.323 32.600 0.009 0.000 1.483 284 M HN -0.158 nan 8.290 nan 0.000 0.467 285 K N 2.364 122.772 120.400 0.013 0.000 2.436 285 K HA 0.155 4.472 4.320 -0.004 0.000 0.275 285 K C -2.277 174.344 176.600 0.034 0.000 0.999 285 K CA -1.171 55.129 56.287 0.021 0.000 0.980 285 K CB -0.347 32.166 32.500 0.023 0.000 0.919 285 K HN 0.330 nan 8.250 nan 0.000 0.484 286 P HA -0.039 nan 4.420 nan 0.000 0.271 286 P C 0.470 177.809 177.300 0.064 0.000 1.216 286 P CA 0.405 63.532 63.100 0.045 0.000 0.771 286 P CB 1.027 32.748 31.700 0.035 0.000 0.864 287 G N 1.744 110.588 108.800 0.074 0.000 2.213 287 G HA2 -0.207 3.751 3.960 -0.004 0.000 0.226 287 G HA3 -0.207 3.751 3.960 -0.004 0.000 0.226 287 G C 0.375 175.364 174.900 0.149 0.000 0.992 287 G CA -0.002 45.169 45.100 0.117 0.000 0.632 287 G HN 0.609 nan 8.290 nan 0.000 0.511 288 S N -0.514 115.229 115.700 0.071 0.000 2.576 288 S HA 0.511 4.979 4.470 -0.004 0.000 0.272 288 S C 0.345 174.926 174.600 -0.031 0.000 1.352 288 S CA 0.392 58.581 58.200 -0.018 0.000 1.021 288 S CB 1.982 65.160 63.200 -0.036 0.000 0.887 288 S HN 0.923 nan 8.310 nan 0.000 0.542 289 V N 2.201 122.048 119.914 -0.112 0.000 2.789 289 V HA 0.514 4.632 4.120 -0.004 0.000 0.311 289 V C -0.547 175.509 176.094 -0.064 0.000 1.073 289 V CA -0.585 61.676 62.300 -0.065 0.000 0.921 289 V CB 1.771 33.565 31.823 -0.048 0.000 1.009 289 V HN 0.729 nan 8.190 nan 0.000 0.426 290 I N 4.862 125.414 120.570 -0.030 0.000 2.436 290 I HA 0.465 4.633 4.170 -0.004 0.000 0.289 290 I C -1.012 175.101 176.117 -0.006 0.000 1.010 290 I CA -0.520 60.773 61.300 -0.012 0.000 1.098 290 I CB 1.853 39.843 38.000 -0.016 0.000 1.266 290 I HN 0.332 nan 8.210 nan 0.000 0.434 291 I N 5.077 125.656 120.570 0.014 0.000 2.330 291 I HA 0.235 4.403 4.170 -0.004 0.000 0.289 291 I C -0.421 175.709 176.117 0.023 0.000 1.001 291 I CA -0.283 61.027 61.300 0.017 0.000 1.193 291 I CB 1.229 39.250 38.000 0.036 0.000 1.345 291 I HN 0.475 nan 8.210 nan 0.000 0.461 292 D N 6.900 127.301 120.400 0.001 0.000 2.467 292 D HA 0.279 4.917 4.640 -0.004 0.000 0.220 292 D C 0.955 177.262 176.300 0.013 0.000 1.103 292 D CA -0.210 53.792 54.000 0.003 0.000 0.886 292 D CB 0.951 41.738 40.800 -0.022 0.000 1.025 292 D HN 0.407 nan 8.370 nan 0.000 0.514 293 L N 1.935 123.177 121.223 0.031 0.000 2.554 293 L HA 0.106 4.444 4.340 -0.004 0.000 0.226 293 L C 1.714 178.601 176.870 0.029 0.000 1.137 293 L CA 0.294 55.156 54.840 0.037 0.000 0.863 293 L CB 0.074 42.163 42.059 0.050 0.000 0.985 293 L HN 0.350 nan 8.230 nan 0.000 0.451 294 A N -1.039 121.792 122.820 0.019 0.000 2.387 294 A HA 0.083 4.400 4.320 -0.004 0.000 0.234 294 A C 1.996 179.580 177.584 -0.001 0.000 1.253 294 A CA 0.027 52.071 52.037 0.011 0.000 0.894 294 A CB -0.012 18.992 19.000 0.008 0.000 0.963 294 A HN 0.094 nan 8.150 nan 0.000 0.508 295 V N 0.343 120.255 119.914 -0.004 0.000 2.380 295 V HA -0.284 3.834 4.120 -0.004 0.000 0.251 295 V C 2.050 178.137 176.094 -0.011 0.000 1.063 295 V CA 2.663 64.954 62.300 -0.014 0.000 1.055 295 V CB -0.342 31.469 31.823 -0.020 0.000 0.657 295 V HN 0.737 nan 8.190 nan 0.000 0.455 296 E N -0.782 119.416 120.200 -0.005 0.000 2.478 296 E HA 0.083 4.431 4.350 -0.004 0.000 0.198 296 E C 1.339 177.936 176.600 -0.006 0.000 1.046 296 E CA 0.654 57.050 56.400 -0.007 0.000 0.870 296 E CB -0.027 29.669 29.700 -0.006 0.000 0.818 296 E HN 0.641 nan 8.360 nan 0.000 0.527 297 A N -0.690 122.127 122.820 -0.006 0.000 2.631 297 A HA 0.498 4.816 4.320 -0.004 0.000 0.294 297 A C 1.105 178.681 177.584 -0.013 0.000 1.156 297 A CA 0.281 52.314 52.037 -0.007 0.000 0.963 297 A CB 0.259 19.257 19.000 -0.003 0.000 1.202 297 A HN 0.212 nan 8.150 nan 0.000 0.523 298 G N -1.449 107.341 108.800 -0.016 0.000 2.195 298 G HA2 0.242 4.200 3.960 -0.004 0.000 0.224 298 G HA3 0.242 4.200 3.960 -0.004 0.000 0.224 298 G C 1.466 176.350 174.900 -0.028 0.000 0.990 298 G CA 0.432 45.519 45.100 -0.022 0.000 0.639 298 G HN 2.438 nan 8.290 nan 0.000 0.514 299 G N -0.536 108.249 108.800 -0.025 0.000 2.880 299 G HA2 -0.009 3.948 3.960 -0.004 0.000 0.617 299 G HA3 -0.009 3.948 3.960 -0.004 0.000 0.617 299 G C 0.130 175.005 174.900 -0.042 0.000 1.493 299 G CA 0.453 45.534 45.100 -0.031 0.000 0.916 299 G HN 1.251 nan 8.290 nan 0.000 0.553 300 N N -1.177 117.491 118.700 -0.053 0.000 2.236 300 N HA 0.323 5.060 4.740 -0.004 0.000 0.196 300 N C 0.370 175.806 175.510 -0.122 0.000 1.114 300 N CA 0.701 53.699 53.050 -0.085 0.000 0.859 300 N CB 1.013 39.446 38.487 -0.090 0.000 0.982 300 N HN 1.001 nan 8.380 nan 0.000 0.493 301 C N 1.422 120.664 119.300 -0.097 0.000 2.381 301 C HA 0.467 4.924 4.460 -0.004 0.000 0.328 301 C C -1.388 173.553 174.990 -0.082 0.000 1.190 301 C CA -2.088 56.867 59.018 -0.105 0.000 1.369 301 C CB 1.323 29.002 27.740 -0.102 0.000 2.029 301 C HN 0.150 nan 8.230 nan 0.000 0.448 302 P HA -0.222 nan 4.420 nan 0.000 0.215 302 P C 1.780 179.040 177.300 -0.066 0.000 1.163 302 P CA 1.809 64.871 63.100 -0.064 0.000 0.894 302 P CB 0.056 31.721 31.700 -0.058 0.000 0.791 303 L N 0.089 121.260 121.223 -0.086 0.000 2.211 303 L HA -0.152 4.186 4.340 -0.004 0.000 0.216 303 L C 1.683 178.507 176.870 -0.076 0.000 1.092 303 L CA 1.266 56.050 54.840 -0.094 0.000 0.767 303 L CB -1.166 40.807 42.059 -0.144 0.000 0.894 303 L HN 0.162 nan 8.230 nan 0.000 0.437 304 S N 0.404 116.062 115.700 -0.070 0.000 2.568 304 S HA 0.130 4.598 4.470 -0.004 0.000 0.282 304 S C -0.125 174.445 174.600 -0.051 0.000 1.338 304 S CA -0.390 57.773 58.200 -0.062 0.000 1.045 304 S CB 0.994 64.159 63.200 -0.057 0.000 0.873 304 S HN 0.256 nan 8.310 nan 0.000 0.516 305 E N 2.410 122.580 120.200 -0.050 0.000 2.260 305 E HA 0.350 4.698 4.350 -0.004 0.000 0.266 305 E C -2.744 173.833 176.600 -0.039 0.000 0.887 305 E CA -2.495 53.882 56.400 -0.039 0.000 0.777 305 E CB 1.867 31.547 29.700 -0.034 0.000 1.205 305 E HN 0.537 nan 8.360 nan 0.000 0.414 306 P HA -0.171 nan 4.420 nan 0.000 0.264 306 P C 0.840 178.131 177.300 -0.016 0.000 1.173 306 P CA 1.156 64.244 63.100 -0.021 0.000 0.761 306 P CB 0.474 32.166 31.700 -0.014 0.000 0.794 307 G N 1.436 110.235 108.800 -0.003 0.000 2.186 307 G HA2 -0.279 3.679 3.960 -0.004 0.000 0.266 307 G HA3 -0.279 3.679 3.960 -0.004 0.000 0.266 307 G C 0.059 174.962 174.900 0.006 0.000 0.982 307 G CA 1.128 46.242 45.100 0.022 0.000 0.670 307 G HN 0.932 nan 8.290 nan 0.000 0.533 308 K N -1.081 119.291 120.400 -0.047 0.000 2.512 308 K HA 0.789 5.106 4.320 -0.004 0.000 0.263 308 K C -0.715 175.819 176.600 -0.110 0.000 0.966 308 K CA -1.436 54.818 56.287 -0.055 0.000 0.851 308 K CB 1.779 34.262 32.500 -0.028 0.000 1.395 308 K HN 0.081 nan 8.250 nan 0.000 0.440 309 I N 1.806 122.323 120.570 -0.089 0.000 2.385 309 I HA 0.296 4.463 4.170 -0.004 0.000 0.294 309 I C -0.767 175.322 176.117 -0.047 0.000 0.988 309 I CA -1.265 59.981 61.300 -0.089 0.000 1.265 309 I CB 1.946 39.915 38.000 -0.052 0.000 1.388 309 I HN 0.290 nan 8.210 nan 0.000 0.480 310 V N 7.019 126.904 119.914 -0.049 0.000 2.444 310 V HA 0.330 4.447 4.120 -0.004 0.000 0.294 310 V C -0.188 175.889 176.094 -0.028 0.000 1.022 310 V CA -0.664 61.614 62.300 -0.036 0.000 0.850 310 V CB 2.060 33.855 31.823 -0.048 0.000 0.992 310 V HN 0.374 nan 8.190 nan 0.000 0.426 311 V N 6.066 125.974 119.914 -0.009 0.000 2.370 311 V HA 0.673 4.791 4.120 -0.004 0.000 0.279 311 V C -0.112 175.994 176.094 0.020 0.000 1.029 311 V CA -0.563 61.741 62.300 0.006 0.000 0.870 311 V CB 1.426 33.260 31.823 0.019 0.000 0.984 311 V HN 0.754 nan 8.190 nan 0.000 0.451 312 K N 3.168 123.582 120.400 0.024 0.000 2.575 312 K HA 0.366 4.683 4.320 -0.004 0.000 0.255 312 K C -0.221 176.494 176.600 0.191 0.000 0.953 312 K CA -0.723 55.629 56.287 0.108 0.000 0.840 312 K CB 1.278 33.762 32.500 -0.026 0.000 1.303 312 K HN 0.932 nan 8.250 nan 0.000 0.438 313 H N 0.304 119.372 119.070 -0.004 0.000 2.903 313 H HA -0.216 4.338 4.556 -0.004 0.000 0.285 313 H C 0.765 176.093 175.328 -0.000 0.000 1.231 313 H CA 0.485 56.531 56.048 -0.004 0.000 1.135 313 H CB -1.102 28.656 29.762 -0.007 0.000 1.328 313 H HN 1.115 nan 8.280 nan 0.000 0.388 314 G N -0.677 108.193 108.800 0.117 0.000 2.166 314 G HA2 -0.305 3.652 3.960 -0.004 0.000 0.260 314 G HA3 -0.305 3.652 3.960 -0.004 0.000 0.260 314 G C 0.184 175.119 174.900 0.059 0.000 0.986 314 G CA 0.434 45.576 45.100 0.070 0.000 0.683 314 G HN 0.460 nan 8.290 nan 0.000 0.527 315 V N -0.247 119.698 119.914 0.051 0.000 2.715 315 V HA 0.600 4.718 4.120 -0.004 0.000 0.310 315 V C 0.165 176.261 176.094 0.004 0.000 1.054 315 V CA -0.942 61.369 62.300 0.019 0.000 0.928 315 V CB 2.050 33.869 31.823 -0.007 0.000 1.007 315 V HN 0.242 nan 8.190 nan 0.000 0.437 316 K N 3.728 124.130 120.400 0.003 0.000 2.367 316 K HA 0.572 4.890 4.320 -0.004 0.000 0.263 316 K C -1.384 175.202 176.600 -0.023 0.000 1.000 316 K CA -0.466 55.820 56.287 -0.001 0.000 0.891 316 K CB 1.380 33.895 32.500 0.025 0.000 1.117 316 K HN 0.420 nan 8.250 nan 0.000 0.443 317 I N 3.767 124.311 120.570 -0.043 0.000 2.310 317 I HA 0.081 4.249 4.170 -0.004 0.000 0.287 317 I C -0.056 176.020 176.117 -0.069 0.000 1.073 317 I CA -0.543 60.723 61.300 -0.056 0.000 1.216 317 I CB 0.918 38.874 38.000 -0.073 0.000 1.415 317 I HN 0.218 nan 8.210 nan 0.000 0.480 318 V N 4.808 124.679 119.914 -0.072 0.000 2.775 318 V HA 0.557 4.674 4.120 -0.004 0.000 0.299 318 V C 1.088 177.093 176.094 -0.148 0.000 1.062 318 V CA -0.000 62.218 62.300 -0.137 0.000 1.063 318 V CB 1.268 33.025 31.823 -0.110 0.000 0.994 318 V HN 0.914 nan 8.190 nan 0.000 0.483 319 G N 1.916 110.571 108.800 -0.240 0.000 5.414 319 G HA2 0.178 4.135 3.960 -0.004 0.000 0.202 319 G HA3 0.178 4.135 3.960 -0.004 0.000 0.202 319 G C -0.028 174.798 174.900 -0.125 0.000 0.727 319 G CA -0.509 44.506 45.100 -0.141 0.000 0.670 319 G HN 0.685 nan 8.290 nan 0.000 0.442 320 H N 1.131 120.198 119.070 -0.005 0.000 3.025 320 H HA 0.149 4.702 4.556 -0.004 0.000 0.365 320 H C 0.804 176.122 175.328 -0.016 0.000 1.204 320 H CA 1.502 57.543 56.048 -0.012 0.000 1.406 320 H CB 0.707 30.459 29.762 -0.017 0.000 1.355 320 H HN 0.394 nan 8.280 nan 0.000 0.610 321 T N -0.741 113.887 114.554 0.123 0.000 2.856 321 T HA 0.221 4.568 4.350 -0.004 0.000 0.283 321 T C 0.326 175.038 174.700 0.019 0.000 1.008 321 T CA -1.043 61.084 62.100 0.045 0.000 0.997 321 T CB 1.490 70.368 68.868 0.017 0.000 0.992 321 T HN 0.682 nan 8.240 nan 0.000 0.454 322 N N 1.549 120.245 118.700 -0.006 0.000 2.726 322 N HA -0.156 4.581 4.740 -0.004 0.000 0.253 322 N C 0.669 176.166 175.510 -0.023 0.000 1.059 322 N CA 0.779 53.809 53.050 -0.033 0.000 0.701 322 N CB -1.621 36.832 38.487 -0.058 0.000 0.899 322 N HN 0.592 nan 8.380 nan 0.000 0.548 323 V N 0.672 120.588 119.914 0.003 0.000 2.332 323 V HA -0.153 3.965 4.120 -0.004 0.000 0.248 323 V C -0.427 175.661 176.094 -0.010 0.000 1.055 323 V CA 2.185 64.487 62.300 0.004 0.000 1.038 323 V CB -0.980 30.864 31.823 0.035 0.000 0.651 323 V HN 0.380 nan 8.190 nan 0.000 0.450 324 P HA -0.179 nan 4.420 nan 0.000 0.218 324 P C 1.980 179.262 177.300 -0.030 0.000 1.146 324 P CA 1.994 65.093 63.100 -0.002 0.000 0.820 324 P CB -0.084 31.614 31.700 -0.003 0.000 0.778 325 S N -1.327 114.341 115.700 -0.054 0.000 2.522 325 S HA -0.020 4.447 4.470 -0.004 0.000 0.227 325 S C 1.599 176.160 174.600 -0.063 0.000 0.986 325 S CA 0.474 58.633 58.200 -0.068 0.000 0.929 325 S CB -0.550 62.602 63.200 -0.080 0.000 0.769 325 S HN 0.069 nan 8.310 nan 0.000 0.529 326 R N 0.007 120.468 120.500 -0.065 0.000 2.313 326 R HA 0.149 4.487 4.340 -0.004 0.000 0.199 326 R C 0.410 176.687 176.300 -0.039 0.000 0.958 326 R CA 0.494 56.544 56.100 -0.084 0.000 1.047 326 R CB 0.272 30.496 30.300 -0.126 0.000 0.955 326 R HN 0.289 nan 8.270 nan 0.000 0.481 327 V N -0.580 119.328 119.914 -0.010 0.000 3.111 327 V HA 0.209 4.326 4.120 -0.004 0.000 0.343 327 V C 1.424 177.517 176.094 -0.001 0.000 1.417 327 V CA 0.245 62.559 62.300 0.023 0.000 1.142 327 V CB 0.672 32.539 31.823 0.073 0.000 1.114 327 V HN 0.210 nan 8.190 nan 0.000 0.520 328 A N 1.637 124.444 122.820 -0.022 0.000 1.923 328 A HA -0.345 3.972 4.320 -0.004 0.000 0.222 328 A C 2.393 179.966 177.584 -0.018 0.000 1.258 328 A CA 2.941 54.959 52.037 -0.031 0.000 0.670 328 A CB -0.710 18.265 19.000 -0.041 0.000 0.834 328 A HN 0.900 nan 8.150 nan 0.000 0.470 329 A N -1.510 121.302 122.820 -0.013 0.000 1.978 329 A HA -0.176 4.142 4.320 -0.004 0.000 0.220 329 A C 1.793 179.374 177.584 -0.004 0.000 1.170 329 A CA 2.094 54.126 52.037 -0.008 0.000 0.636 329 A CB -0.422 18.572 19.000 -0.010 0.000 0.810 329 A HN 0.539 nan 8.150 nan 0.000 0.448 330 D N -1.052 119.344 120.400 -0.007 0.000 2.323 330 D HA 0.217 4.854 4.640 -0.004 0.000 0.218 330 D C 2.234 178.540 176.300 0.011 0.000 0.973 330 D CA 1.053 55.048 54.000 -0.008 0.000 0.890 330 D CB -0.240 40.541 40.800 -0.031 0.000 1.011 330 D HN 0.343 nan 8.370 nan 0.000 0.499 331 A N 0.631 123.460 122.820 0.014 0.000 1.933 331 A HA -0.140 4.177 4.320 -0.004 0.000 0.218 331 A C 2.356 179.974 177.584 0.056 0.000 1.175 331 A CA 1.692 53.749 52.037 0.033 0.000 0.628 331 A CB -0.468 18.536 19.000 0.007 0.000 0.814 331 A HN 0.131 nan 8.150 nan 0.000 0.444 332 S N 0.426 116.144 115.700 0.030 0.000 2.363 332 S HA -0.100 4.368 4.470 -0.004 0.000 0.218 332 S C -0.096 174.560 174.600 0.093 0.000 1.035 332 S CA 1.767 59.998 58.200 0.053 0.000 1.043 332 S CB -1.380 61.836 63.200 0.026 0.000 0.986 332 S HN 0.423 nan 8.310 nan 0.000 0.423 333 P HA -0.140 nan 4.420 nan 0.000 0.217 333 P C 1.414 178.750 177.300 0.060 0.000 1.158 333 P CA 1.146 64.280 63.100 0.057 0.000 0.887 333 P CB -0.174 31.546 31.700 0.033 0.000 0.792 334 L N -2.950 118.310 121.223 0.061 0.000 2.017 334 L HA -0.186 4.152 4.340 -0.004 0.000 0.208 334 L C 2.448 179.359 176.870 0.068 0.000 1.073 334 L CA 1.496 56.367 54.840 0.052 0.000 0.745 334 L CB -1.010 41.080 42.059 0.051 0.000 0.894 334 L HN -0.058 nan 8.230 nan 0.000 0.432 335 F N 0.946 120.867 119.950 -0.049 0.000 2.069 335 F HA -0.283 4.242 4.527 -0.003 0.000 0.298 335 F C 2.533 178.251 175.800 -0.138 0.000 1.113 335 F CA 1.444 59.395 58.000 -0.082 0.000 1.214 335 F CB -0.345 38.618 39.000 -0.062 0.000 0.978 335 F HN 0.018 nan 8.300 nan 0.000 0.474 336 A N -0.155 122.732 122.820 0.111 0.000 1.903 336 A HA -0.321 3.996 4.320 -0.004 0.000 0.219 336 A C 2.282 179.782 177.584 -0.140 0.000 1.191 336 A CA 2.259 54.292 52.037 -0.008 0.000 0.638 336 A CB -0.942 18.131 19.000 0.122 0.000 0.823 336 A HN 0.473 nan 8.150 nan 0.000 0.451 337 K N -0.784 119.575 120.400 -0.069 0.000 2.211 337 K HA -0.111 4.207 4.320 -0.004 0.000 0.203 337 K C 1.710 178.223 176.600 -0.146 0.000 1.050 337 K CA 1.014 57.260 56.287 -0.068 0.000 0.945 337 K CB -0.123 32.364 32.500 -0.022 0.000 0.732 337 K HN 0.451 nan 8.250 nan 0.000 0.451 338 N N 0.977 119.539 118.700 -0.231 0.000 2.120 338 N HA -0.165 4.572 4.740 -0.004 0.000 0.188 338 N C 1.778 177.076 175.510 -0.354 0.000 1.024 338 N CA 1.061 53.943 53.050 -0.280 0.000 0.852 338 N CB -0.175 38.076 38.487 -0.393 0.000 1.003 338 N HN 0.174 nan 8.380 nan 0.000 0.424 339 L N 0.316 121.177 121.223 -0.603 0.000 1.994 339 L HA -0.160 4.178 4.340 -0.004 0.000 0.208 339 L C 2.328 178.954 176.870 -0.408 0.000 1.071 339 L CA 0.708 55.055 54.840 -0.821 0.000 0.745 339 L CB -0.517 40.458 42.059 -1.806 0.000 0.892 339 L HN 0.128 nan 8.230 nan 0.000 0.431 340 L N 0.328 121.401 121.223 -0.250 0.000 2.081 340 L HA -0.231 4.106 4.340 -0.004 0.000 0.212 340 L C 2.167 179.085 176.870 0.079 0.000 1.080 340 L CA 1.817 56.737 54.840 0.135 0.000 0.754 340 L CB -0.738 41.413 42.059 0.153 0.000 0.893 340 L HN 0.287 nan 8.230 nan 0.000 0.433 341 N N -1.377 117.330 118.700 0.012 0.000 2.396 341 N HA -0.157 4.580 4.740 -0.004 0.000 0.180 341 N C 1.643 177.190 175.510 0.062 0.000 1.028 341 N CA 1.195 54.258 53.050 0.021 0.000 0.893 341 N CB -0.303 38.181 38.487 -0.005 0.000 0.967 341 N HN 0.489 nan 8.380 nan 0.000 0.440 342 F N 1.150 121.057 119.950 -0.072 0.000 2.179 342 F HA 0.141 4.664 4.527 -0.005 0.000 0.292 342 F C 2.088 177.939 175.800 0.085 0.000 1.089 342 F CA 0.465 58.445 58.000 -0.033 0.000 1.295 342 F CB -0.328 38.588 39.000 -0.139 0.000 1.041 342 F HN -0.087 nan 8.300 nan 0.000 0.487 343 L N -0.202 121.112 121.223 0.152 0.000 2.005 343 L HA -0.178 4.159 4.340 -0.004 0.000 0.207 343 L C 2.247 179.199 176.870 0.136 0.000 1.072 343 L CA 2.064 56.992 54.840 0.146 0.000 0.744 343 L CB -0.900 41.370 42.059 0.351 0.000 0.895 343 L HN 0.180 nan 8.230 nan 0.000 0.433 344 T N 0.569 115.180 114.554 0.095 0.000 2.680 344 T HA -0.169 4.178 4.350 -0.004 0.000 0.268 344 T C -0.690 173.987 174.700 -0.039 0.000 1.033 344 T CA 1.998 64.127 62.100 0.048 0.000 1.152 344 T CB -1.277 67.608 68.868 0.029 0.000 0.859 344 T HN 0.361 nan 8.240 nan 0.000 0.452 345 P HA 0.002 nan 4.420 nan 0.000 0.234 345 P C 0.386 177.380 177.300 -0.510 0.000 1.167 345 P CA 0.993 63.874 63.100 -0.365 0.000 0.763 345 P CB -0.032 31.367 31.700 -0.501 0.000 0.835 346 H N -3.448 115.559 119.070 -0.105 0.000 2.827 346 H HA 0.179 4.733 4.556 -0.003 0.000 0.269 346 H C 0.279 175.594 175.328 -0.022 0.000 1.031 346 H CA -0.233 55.765 56.048 -0.084 0.000 1.202 346 H CB 0.068 29.743 29.762 -0.145 0.000 1.511 346 H HN -0.154 nan 8.280 nan 0.000 0.517 347 V N 4.365 124.345 119.914 0.110 0.000 2.415 347 V HA -0.006 4.112 4.120 -0.004 0.000 0.267 347 V C -0.236 175.886 176.094 0.046 0.000 1.042 347 V CA -0.562 61.805 62.300 0.111 0.000 1.000 347 V CB -0.177 31.764 31.823 0.197 0.000 1.015 347 V HN 0.431 nan 8.190 nan 0.000 0.478 348 D N 6.666 127.080 120.400 0.023 0.000 2.389 348 D HA 0.012 4.650 4.640 -0.004 0.000 0.247 348 D C 0.211 176.508 176.300 -0.005 0.000 1.128 348 D CA -0.661 53.341 54.000 0.002 0.000 0.884 348 D CB 0.622 41.421 40.800 -0.002 0.000 1.194 348 D HN 0.185 nan 8.370 nan 0.000 0.441 349 K N 2.773 123.169 120.400 -0.007 0.000 1.913 349 K HA -0.101 4.217 4.320 -0.004 0.000 0.233 349 K C -0.387 176.206 176.600 -0.012 0.000 1.243 349 K CA 0.579 56.862 56.287 -0.007 0.000 1.381 349 K CB -1.271 31.223 32.500 -0.010 0.000 0.859 349 K HN 0.472 nan 8.250 nan 0.000 0.383 350 D N 1.132 121.524 120.400 -0.013 0.000 4.028 350 D HA -0.142 4.496 4.640 -0.004 0.000 0.233 350 D C -0.210 176.072 176.300 -0.031 0.000 1.080 350 D CA 1.144 55.130 54.000 -0.023 0.000 1.181 350 D CB -0.458 40.332 40.800 -0.017 0.000 0.815 350 D HN 0.594 nan 8.370 nan 0.000 0.401 351 T N -0.002 114.523 114.554 -0.047 0.000 3.524 351 T HA -0.001 4.346 4.350 -0.004 0.000 0.300 351 T C 0.323 174.976 174.700 -0.078 0.000 0.872 351 T CA -0.319 61.752 62.100 -0.049 0.000 0.888 351 T CB 0.489 69.335 68.868 -0.036 0.000 1.216 351 T HN 0.381 nan 8.240 nan 0.000 0.724 352 K N 2.224 122.556 120.400 -0.113 0.000 3.730 352 K HA -0.161 4.157 4.320 -0.004 0.000 0.276 352 K C -0.425 176.060 176.600 -0.192 0.000 0.904 352 K CA 1.078 57.247 56.287 -0.197 0.000 0.741 352 K CB -1.395 30.998 32.500 -0.177 0.000 1.542 352 K HN 0.524 nan 8.250 nan 0.000 0.446 353 T N -0.037 114.420 114.554 -0.162 0.000 3.047 353 T HA 0.409 4.756 4.350 -0.004 0.000 0.340 353 T C -1.166 173.508 174.700 -0.044 0.000 1.421 353 T CA -0.865 61.174 62.100 -0.103 0.000 1.090 353 T CB 1.048 69.883 68.868 -0.055 0.000 1.292 353 T HN 0.221 nan 8.240 nan 0.000 0.480 354 L N 4.396 125.616 121.223 -0.004 0.000 2.282 354 L HA 0.503 4.841 4.340 -0.004 0.000 0.287 354 L C -0.081 176.820 176.870 0.052 0.000 1.075 354 L CA -0.782 54.092 54.840 0.056 0.000 0.839 354 L CB 1.313 43.428 42.059 0.094 0.000 1.219 354 L HN 0.481 nan 8.230 nan 0.000 0.434 355 V N 4.675 124.626 119.914 0.061 0.000 2.184 355 V HA 0.173 4.290 4.120 -0.004 0.000 0.262 355 V C 0.610 176.756 176.094 0.088 0.000 1.209 355 V CA -0.516 61.819 62.300 0.060 0.000 1.070 355 V CB 0.472 32.322 31.823 0.046 0.000 1.244 355 V HN 0.668 nan 8.190 nan 0.000 0.477 356 M N 2.790 122.412 119.600 0.036 0.000 2.685 356 M HA 0.035 4.513 4.480 -0.004 0.000 0.344 356 M C 1.463 177.808 176.300 0.076 0.000 1.754 356 M CA 0.105 55.365 55.300 -0.067 0.000 1.263 356 M CB -0.686 31.853 32.600 -0.103 0.000 2.042 356 M HN 0.424 nan 8.290 nan 0.000 0.459 357 K N 3.725 124.272 120.400 0.245 0.000 2.397 357 K HA -0.202 4.116 4.320 -0.004 0.000 0.202 357 K C 1.024 177.680 176.600 0.094 0.000 1.043 357 K CA 1.457 57.838 56.287 0.155 0.000 0.934 357 K CB -0.279 32.313 32.500 0.154 0.000 0.743 357 K HN 0.841 nan 8.250 nan 0.000 0.485 358 L N -2.703 118.572 121.223 0.088 0.000 3.459 358 L HA -0.502 3.835 4.340 -0.004 0.000 0.341 358 L C 1.470 178.381 176.870 0.068 0.000 4.327 358 L CA 2.290 57.175 54.840 0.076 0.000 0.827 358 L CB -1.084 41.011 42.059 0.060 0.000 3.452 358 L HN 0.271 nan 8.230 nan 0.000 0.712 359 E N -0.119 120.115 120.200 0.056 0.000 2.418 359 E HA -0.078 4.270 4.350 -0.004 0.000 0.197 359 E C 0.359 176.988 176.600 0.049 0.000 1.026 359 E CA 0.700 57.126 56.400 0.044 0.000 0.862 359 E CB -0.120 29.599 29.700 0.031 0.000 0.799 359 E HN 0.429 nan 8.360 nan 0.000 0.518 360 D N 0.943 121.384 120.400 0.067 0.000 2.339 360 D HA -0.053 4.584 4.640 -0.004 0.000 0.256 360 D C 0.774 177.127 176.300 0.088 0.000 1.214 360 D CA -0.064 53.980 54.000 0.073 0.000 0.877 360 D CB 0.689 41.553 40.800 0.106 0.000 1.111 360 D HN 0.188 nan 8.370 nan 0.000 0.478 361 E N 1.464 121.706 120.200 0.070 0.000 2.455 361 E HA -0.172 4.175 4.350 -0.004 0.000 0.202 361 E C 0.658 177.325 176.600 0.112 0.000 1.045 361 E CA 0.752 57.199 56.400 0.077 0.000 0.872 361 E CB -0.230 29.501 29.700 0.052 0.000 0.792 361 E HN 0.377 nan 8.360 nan 0.000 0.542 362 T N 0.282 114.917 114.554 0.135 0.000 3.014 362 T HA 0.003 4.350 4.350 -0.004 0.000 0.263 362 T C 1.829 176.726 174.700 0.328 0.000 1.078 362 T CA 0.824 63.053 62.100 0.216 0.000 1.135 362 T CB 0.263 69.225 68.868 0.157 0.000 0.895 362 T HN 0.090 nan 8.240 nan 0.000 0.480 363 V N 1.593 121.636 119.914 0.214 0.000 2.795 363 V HA -0.033 4.085 4.120 -0.004 0.000 0.243 363 V C 2.723 178.968 176.094 0.252 0.000 1.069 363 V CA 1.201 63.661 62.300 0.267 0.000 1.089 363 V CB -0.336 31.554 31.823 0.113 0.000 0.756 363 V HN 0.571 nan 8.190 nan 0.000 0.471 364 S N 2.137 117.930 115.700 0.156 0.000 2.363 364 S HA -0.105 4.363 4.470 -0.004 0.000 0.218 364 S C 1.805 176.460 174.600 0.092 0.000 1.035 364 S CA 1.509 59.772 58.200 0.105 0.000 1.043 364 S CB -1.190 62.056 63.200 0.075 0.000 0.986 364 S HN 0.552 nan 8.310 nan 0.000 0.423 365 G N -0.068 108.786 108.800 0.091 0.000 3.452 365 G HA2 0.431 4.389 3.960 -0.004 0.000 0.258 365 G HA3 0.431 4.389 3.960 -0.004 0.000 0.258 365 G C 0.358 175.301 174.900 0.071 0.000 1.305 365 G CA 0.390 45.530 45.100 0.067 0.000 1.514 365 G HN 0.587 nan 8.290 nan 0.000 0.593 366 T N -1.363 113.252 114.554 0.101 0.000 3.236 366 T HA 0.022 4.370 4.350 -0.004 0.000 0.265 366 T C 0.911 175.639 174.700 0.047 0.000 0.912 366 T CA -0.165 61.994 62.100 0.098 0.000 0.946 366 T CB 0.141 69.133 68.868 0.206 0.000 1.241 366 T HN 0.256 nan 8.240 nan 0.000 0.513 367 C N 4.035 123.337 119.300 0.005 0.000 2.464 367 C HA 0.532 4.990 4.460 -0.004 0.000 0.370 367 C C 1.996 176.878 174.990 -0.181 0.000 1.267 367 C CA -0.333 58.499 59.018 -0.309 0.000 1.781 367 C CB -1.075 26.413 27.740 -0.419 0.000 2.431 367 C HN 0.354 nan 8.230 nan 0.000 0.556 368 V N 4.393 124.198 119.914 -0.182 0.000 2.492 368 V HA 0.153 4.271 4.120 -0.004 0.000 0.241 368 V C 1.329 177.362 176.094 -0.101 0.000 1.041 368 V CA 1.471 63.709 62.300 -0.102 0.000 1.057 368 V CB -0.398 31.383 31.823 -0.070 0.000 0.711 368 V HN 0.894 nan 8.190 nan 0.000 0.468 369 T N 1.647 116.123 114.554 -0.131 0.000 2.881 369 T HA 0.521 4.869 4.350 -0.004 0.000 0.290 369 T C -0.163 174.460 174.700 -0.129 0.000 1.000 369 T CA -0.788 61.253 62.100 -0.098 0.000 0.978 369 T CB 1.147 69.980 68.868 -0.059 0.000 0.997 369 T HN 0.516 nan 8.240 nan 0.000 0.443 370 R N 3.088 123.534 120.500 -0.089 0.000 2.635 370 R HA 0.301 4.638 4.340 -0.004 0.000 0.393 370 R C -0.896 175.389 176.300 -0.026 0.000 1.070 370 R CA -0.693 55.364 56.100 -0.072 0.000 1.118 370 R CB -0.042 30.209 30.300 -0.082 0.000 1.341 370 R HN 0.440 nan 8.270 nan 0.000 0.628 371 D N 0.000 120.389 120.400 -0.019 0.000 6.856 371 D HA 0.000 4.638 4.640 -0.004 0.000 0.175 371 D CA 0.000 53.997 54.000 -0.005 0.000 0.868 371 D CB 0.000 40.798 40.800 -0.003 0.000 0.688 371 D HN 0.000 nan 8.370 nan 0.000 0.683