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 1u28_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 VDDEAMKTAE TAGGYAKEMG EEFRKKQAEA DATA SEQUENCE VLKELVKTDI AITTALIPGK PAPVLITEEM VTKMKPGSVI IDLAVEAGGN DATA SEQUENCE CPLSEPGKIV VKHGVKIVGH TNVPSRVAAD ASPLFAKNLL NFLTPHVDKD DATA SEQUENCE TKTLVMKLED ETVSGTCVTR DGAIVHPA 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 0.000 176.284 176.300 -0.026 0.000 1.140 1 M CA 0.000 55.238 55.300 -0.104 0.000 0.988 1 M CB 0.000 32.410 32.600 -0.316 0.000 1.302 2 K N 2.881 123.350 120.400 0.115 0.000 2.371 2 K HA 0.835 5.153 4.320 -0.003 0.000 0.251 2 K C -1.406 175.301 176.600 0.178 0.000 0.934 2 K CA -0.936 55.459 56.287 0.181 0.000 0.798 2 K CB 3.048 35.593 32.500 0.074 0.000 1.204 2 K HN 0.586 nan 8.250 nan 0.000 0.427 3 I N 1.406 122.036 120.570 0.100 0.000 2.530 3 I HA 0.619 4.787 4.170 -0.003 0.000 0.297 3 I C -1.368 174.676 176.117 -0.122 0.000 1.011 3 I CA -0.679 60.532 61.300 -0.148 0.000 1.107 3 I CB 1.891 39.528 38.000 -0.606 0.000 1.285 3 I HN 0.993 nan 8.210 nan 0.000 0.436 4 A N 7.381 130.138 122.820 -0.105 0.000 2.449 4 A HA 0.820 5.139 4.320 -0.003 0.000 0.302 4 A C -1.465 176.112 177.584 -0.012 0.000 1.048 4 A CA -0.430 51.581 52.037 -0.043 0.000 0.708 4 A CB 1.329 20.325 19.000 -0.006 0.000 1.274 4 A HN 0.543 nan 8.150 nan 0.000 0.410 5 I N 3.502 124.083 120.570 0.019 0.000 2.439 5 I HA 0.435 4.604 4.170 -0.003 0.000 0.285 5 I C -2.255 173.896 176.117 0.057 0.000 1.021 5 I CA -1.620 59.724 61.300 0.073 0.000 1.091 5 I CB 2.299 40.365 38.000 0.109 0.000 1.242 5 I HN 0.453 nan 8.210 nan 0.000 0.439 6 P HA 0.233 nan 4.420 nan 0.000 0.278 6 P C -0.883 176.435 177.300 0.029 0.000 1.266 6 P CA -0.787 62.335 63.100 0.038 0.000 0.807 6 P CB 1.181 32.903 31.700 0.037 0.000 1.094 7 K N 0.514 120.924 120.400 0.016 0.000 2.154 7 K HA 0.124 4.442 4.320 -0.003 0.000 0.264 7 K C 0.152 176.749 176.600 -0.004 0.000 1.008 7 K CA -0.390 55.900 56.287 0.004 0.000 0.937 7 K CB 0.405 32.906 32.500 0.000 0.000 1.002 7 K HN 0.331 nan 8.250 nan 0.000 0.469 8 E N 3.198 123.387 120.200 -0.019 0.000 2.180 8 E HA 0.039 4.388 4.350 -0.003 0.000 0.283 8 E C 0.239 176.823 176.600 -0.026 0.000 1.061 8 E CA -0.100 56.282 56.400 -0.031 0.000 0.861 8 E CB 1.028 30.695 29.700 -0.056 0.000 1.056 8 E HN 0.450 nan 8.360 nan 0.000 0.407 9 R N 2.188 122.675 120.500 -0.021 0.000 2.300 9 R HA 0.111 4.450 4.340 -0.003 0.000 0.199 9 R C 0.653 176.939 176.300 -0.023 0.000 0.920 9 R CA -0.025 56.064 56.100 -0.018 0.000 1.046 9 R CB 0.076 30.369 30.300 -0.011 0.000 0.984 9 R HN 0.244 nan 8.270 nan 0.000 0.493 10 R N 2.264 122.746 120.500 -0.031 0.000 2.442 10 R HA 0.126 4.464 4.340 -0.003 0.000 0.291 10 R C -2.124 174.154 176.300 -0.037 0.000 1.069 10 R CA -1.627 54.452 56.100 -0.035 0.000 1.022 10 R CB 0.214 30.486 30.300 -0.046 0.000 0.976 10 R HN -0.153 nan 8.270 nan 0.000 0.443 11 P HA -0.081 nan 4.420 nan 0.000 0.255 11 P C 0.562 177.841 177.300 -0.036 0.000 1.173 11 P CA 1.130 64.212 63.100 -0.029 0.000 0.780 11 P CB 0.342 32.028 31.700 -0.023 0.000 0.758 12 G N 2.829 111.607 108.800 -0.038 0.000 2.299 12 G HA2 -0.278 3.680 3.960 -0.003 0.000 0.237 12 G HA3 -0.278 3.680 3.960 -0.003 0.000 0.237 12 G C 0.340 175.206 174.900 -0.056 0.000 1.027 12 G CA -0.044 45.029 45.100 -0.045 0.000 0.619 12 G HN 0.604 nan 8.290 nan 0.000 0.513 13 E N 1.988 122.151 120.200 -0.061 0.000 2.238 13 E HA 0.398 4.747 4.350 -0.003 0.000 0.264 13 E C 0.570 177.126 176.600 -0.073 0.000 1.136 13 E CA 0.303 56.655 56.400 -0.079 0.000 0.929 13 E CB 0.234 29.881 29.700 -0.089 0.000 1.010 13 E HN 0.308 nan 8.360 nan 0.000 0.440 14 D N 3.759 124.113 120.400 -0.076 0.000 2.417 14 D HA 0.054 4.692 4.640 -0.003 0.000 0.207 14 D C -0.112 176.145 176.300 -0.073 0.000 1.075 14 D CA 0.036 53.998 54.000 -0.064 0.000 0.851 14 D CB 0.257 41.024 40.800 -0.055 0.000 0.976 14 D HN 0.330 nan 8.370 nan 0.000 0.505 15 R N 0.775 121.212 120.500 -0.106 0.000 2.491 15 R HA 0.350 4.688 4.340 -0.003 0.000 0.283 15 R C -0.180 176.044 176.300 -0.127 0.000 1.072 15 R CA -0.138 55.885 56.100 -0.129 0.000 1.048 15 R CB 1.746 31.917 30.300 -0.215 0.000 0.983 15 R HN -0.129 nan 8.270 nan 0.000 0.450 16 V N 1.710 121.576 119.914 -0.079 0.000 2.769 16 V HA 0.541 4.660 4.120 -0.003 0.000 0.312 16 V C -0.148 175.940 176.094 -0.010 0.000 1.058 16 V CA -0.466 61.811 62.300 -0.038 0.000 0.952 16 V CB 1.829 33.653 31.823 0.002 0.000 1.019 16 V HN 0.899 nan 8.190 nan 0.000 0.445 17 A N 6.183 129.035 122.820 0.053 0.000 3.258 17 A HA 0.678 4.996 4.320 -0.003 0.000 0.275 17 A C -0.339 177.393 177.584 0.246 0.000 1.452 17 A CA 0.013 52.149 52.037 0.166 0.000 1.120 17 A CB -0.763 18.366 19.000 0.215 0.000 1.107 17 A HN 0.764 nan 8.150 nan 0.000 0.651 18 I N -0.796 119.880 120.570 0.176 0.000 3.021 18 I HA 0.571 4.739 4.170 -0.003 0.000 0.305 18 I C -0.748 175.440 176.117 0.118 0.000 1.434 18 I CA 0.165 61.576 61.300 0.185 0.000 0.969 18 I CB 2.297 40.389 38.000 0.153 0.000 1.328 18 I HN 0.302 nan 8.210 nan 0.000 0.486 19 S N 4.050 119.815 115.700 0.108 0.000 2.567 19 S HA 0.615 5.083 4.470 -0.003 0.000 0.270 19 S C -2.687 171.949 174.600 0.060 0.000 1.152 19 S CA -0.850 57.393 58.200 0.072 0.000 0.835 19 S CB 1.892 65.132 63.200 0.068 0.000 1.115 19 S HN 0.415 nan 8.310 nan 0.000 0.459 20 P HA -0.162 nan 4.420 nan 0.000 0.216 20 P C 1.289 178.611 177.300 0.038 0.000 1.153 20 P CA 1.537 64.658 63.100 0.035 0.000 0.858 20 P CB 0.046 31.762 31.700 0.026 0.000 0.789 21 E N -0.300 119.924 120.200 0.040 0.000 2.118 21 E HA -0.130 4.218 4.350 -0.003 0.000 0.195 21 E C 1.884 178.516 176.600 0.053 0.000 0.992 21 E CA 1.083 57.507 56.400 0.041 0.000 0.804 21 E CB -0.154 29.569 29.700 0.038 0.000 0.741 21 E HN -0.012 nan 8.360 nan 0.000 0.458 22 V N 0.564 120.522 119.914 0.073 0.000 2.535 22 V HA -0.173 3.945 4.120 -0.003 0.000 0.246 22 V C 2.457 178.592 176.094 0.068 0.000 1.045 22 V CA 1.312 63.672 62.300 0.101 0.000 1.058 22 V CB 0.271 32.200 31.823 0.176 0.000 0.689 22 V HN 0.401 nan 8.190 nan 0.000 0.461 23 V N -1.095 118.848 119.914 0.048 0.000 2.427 23 V HA -0.226 3.893 4.120 -0.003 0.000 0.248 23 V C 2.316 178.424 176.094 0.024 0.000 1.051 23 V CA 2.228 64.537 62.300 0.015 0.000 1.048 23 V CB -0.906 30.924 31.823 0.013 0.000 0.666 23 V HN 0.501 nan 8.190 nan 0.000 0.456 24 K N 0.081 120.500 120.400 0.032 0.000 2.103 24 K HA -0.213 4.106 4.320 -0.003 0.000 0.207 24 K C 2.315 178.938 176.600 0.039 0.000 1.048 24 K CA 1.655 57.961 56.287 0.032 0.000 0.930 24 K CB -0.122 32.395 32.500 0.029 0.000 0.716 24 K HN 0.410 nan 8.250 nan 0.000 0.444 25 K N 0.642 121.069 120.400 0.045 0.000 2.116 25 K HA -0.037 4.281 4.320 -0.003 0.000 0.203 25 K C 2.203 178.845 176.600 0.070 0.000 1.052 25 K CA 0.693 57.012 56.287 0.054 0.000 0.952 25 K CB -0.117 32.420 32.500 0.062 0.000 0.729 25 K HN 0.209 nan 8.250 nan 0.000 0.446 26 L N 0.581 121.835 121.223 0.051 0.000 2.093 26 L HA -0.158 4.180 4.340 -0.003 0.000 0.208 26 L C 2.385 179.374 176.870 0.199 0.000 1.085 26 L CA 0.637 55.521 54.840 0.073 0.000 0.755 26 L CB -0.488 41.475 42.059 -0.159 0.000 0.904 26 L HN -0.126 nan 8.230 nan 0.000 0.435 27 V N 0.342 120.321 119.914 0.109 0.000 2.255 27 V HA -0.275 3.843 4.120 -0.003 0.000 0.247 27 V C 2.657 178.793 176.094 0.071 0.000 1.051 27 V CA 2.164 64.518 62.300 0.091 0.000 1.018 27 V CB -1.394 30.459 31.823 0.050 0.000 0.641 27 V HN 0.592 nan 8.190 nan 0.000 0.445 28 G N -0.410 108.426 108.800 0.060 0.000 2.469 28 G HA2 -0.257 3.701 3.960 -0.003 0.000 0.220 28 G HA3 -0.257 3.701 3.960 -0.003 0.000 0.220 28 G C 1.573 176.495 174.900 0.037 0.000 1.136 28 G CA 1.126 46.250 45.100 0.040 0.000 0.759 28 G HN 0.495 nan 8.290 nan 0.000 0.562 29 L N -0.096 121.177 121.223 0.083 0.000 2.217 29 L HA 0.222 4.561 4.340 -0.003 0.000 0.211 29 L C 1.722 178.549 176.870 -0.072 0.000 1.107 29 L CA 0.752 55.631 54.840 0.065 0.000 0.783 29 L CB -0.083 42.109 42.059 0.222 0.000 0.919 29 L HN 0.427 nan 8.230 nan 0.000 0.442 30 G N -0.464 108.290 108.800 -0.076 0.000 2.798 30 G HA2 -0.166 3.792 3.960 -0.003 0.000 0.167 30 G HA3 -0.166 3.792 3.960 -0.003 0.000 0.167 30 G C -0.587 174.066 174.900 -0.411 0.000 1.082 30 G CA -0.874 44.098 45.100 -0.213 0.000 0.905 30 G HN 0.037 nan 8.290 nan 0.000 0.514 31 F N 0.164 120.082 119.950 -0.054 0.000 2.529 31 F HA 0.539 5.064 4.527 -0.004 0.000 0.320 31 F C 0.389 176.155 175.800 -0.057 0.000 1.118 31 F CA -0.888 57.070 58.000 -0.070 0.000 0.915 31 F CB 2.050 40.985 39.000 -0.109 0.000 1.161 31 F HN 0.142 nan 8.300 nan 0.000 0.445 32 E N 3.037 123.317 120.200 0.134 0.000 2.194 32 E HA 0.365 4.713 4.350 -0.003 0.000 0.284 32 E C -1.339 175.305 176.600 0.073 0.000 1.035 32 E CA -0.307 56.138 56.400 0.075 0.000 0.836 32 E CB 1.202 30.925 29.700 0.039 0.000 1.070 32 E HN 0.422 nan 8.360 nan 0.000 0.401 33 V N 7.153 127.088 119.914 0.035 0.000 2.275 33 V HA 0.252 4.370 4.120 -0.003 0.000 0.272 33 V C -0.075 176.014 176.094 -0.009 0.000 1.028 33 V CA -0.568 61.726 62.300 -0.011 0.000 0.810 33 V CB 0.153 31.957 31.823 -0.032 0.000 1.043 33 V HN 0.546 nan 8.190 nan 0.000 0.453 34 I N 4.532 125.096 120.570 -0.010 0.000 2.499 34 I HA 0.548 4.716 4.170 -0.003 0.000 0.296 34 I C -0.052 176.063 176.117 -0.004 0.000 0.992 34 I CA -0.269 61.030 61.300 -0.002 0.000 1.297 34 I CB 1.620 39.623 38.000 0.004 0.000 1.410 34 I HN 0.249 nan 8.210 nan 0.000 0.507 35 V N 3.908 123.825 119.914 0.005 0.000 2.760 35 V HA 0.303 4.421 4.120 -0.003 0.000 0.309 35 V C -0.131 175.971 176.094 0.014 0.000 1.077 35 V CA -0.972 61.336 62.300 0.012 0.000 0.910 35 V CB 1.691 33.524 31.823 0.017 0.000 1.008 35 V HN 0.782 nan 8.190 nan 0.000 0.424 36 E N 2.706 122.916 120.200 0.017 0.000 2.415 36 E HA 0.038 4.387 4.350 -0.003 0.000 0.262 36 E C -0.060 176.546 176.600 0.011 0.000 1.038 36 E CA -0.338 56.070 56.400 0.014 0.000 0.921 36 E CB 0.678 30.387 29.700 0.015 0.000 0.950 36 E HN 0.659 nan 8.360 nan 0.000 0.438 37 Q N 2.314 122.120 119.800 0.009 0.000 2.286 37 Q HA -0.007 4.331 4.340 -0.003 0.000 0.290 37 Q C 0.415 176.418 176.000 0.006 0.000 1.049 37 Q CA 1.282 57.089 55.803 0.007 0.000 0.923 37 Q CB 0.581 29.323 28.738 0.005 0.000 1.183 37 Q HN 0.905 nan 8.270 nan 0.000 0.383 38 G N 3.369 112.172 108.800 0.005 0.000 2.203 38 G HA2 -0.361 3.598 3.960 -0.003 0.000 0.263 38 G HA3 -0.361 3.598 3.960 -0.003 0.000 0.263 38 G C 0.779 175.681 174.900 0.002 0.000 1.012 38 G CA 0.748 45.850 45.100 0.003 0.000 0.749 38 G HN 0.839 nan 8.290 nan 0.000 0.512 39 A N -0.424 122.400 122.820 0.006 0.000 2.015 39 A HA 0.409 4.728 4.320 -0.003 0.000 0.219 39 A C 2.327 179.913 177.584 0.003 0.000 1.163 39 A CA 2.138 54.179 52.037 0.006 0.000 0.646 39 A CB -0.156 18.853 19.000 0.015 0.000 0.806 39 A HN 1.609 nan 8.150 nan 0.000 0.448 40 G N -1.162 107.641 108.800 0.006 0.000 3.605 40 G HA2 0.347 4.305 3.960 -0.003 0.000 0.277 40 G HA3 0.347 4.305 3.960 -0.003 0.000 0.277 40 G C 0.882 175.781 174.900 -0.002 0.000 1.093 40 G CA 0.546 45.648 45.100 0.004 0.000 0.821 40 G HN 0.166 nan 8.290 nan 0.000 0.532 41 V N 1.261 121.172 119.914 -0.005 0.000 2.307 41 V HA -0.062 4.056 4.120 -0.003 0.000 0.245 41 V C 3.037 179.123 176.094 -0.012 0.000 1.045 41 V CA 2.340 64.635 62.300 -0.007 0.000 1.024 41 V CB -0.713 31.106 31.823 -0.007 0.000 0.651 41 V HN 0.394 nan 8.190 nan 0.000 0.449 42 G N -0.551 108.239 108.800 -0.018 0.000 2.479 42 G HA2 -0.126 3.832 3.960 -0.003 0.000 0.220 42 G HA3 -0.126 3.832 3.960 -0.003 0.000 0.220 42 G C 1.357 176.243 174.900 -0.024 0.000 1.115 42 G CA 0.930 46.015 45.100 -0.024 0.000 0.757 42 G HN 0.642 nan 8.290 nan 0.000 0.560 43 A N -0.495 122.313 122.820 -0.019 0.000 2.348 43 A HA 0.525 4.843 4.320 -0.003 0.000 0.224 43 A C 1.459 179.039 177.584 -0.008 0.000 1.227 43 A CA 0.986 53.014 52.037 -0.014 0.000 0.885 43 A CB 0.015 19.009 19.000 -0.011 0.000 0.933 43 A HN 0.630 nan 8.150 nan 0.000 0.506 44 S N -1.042 114.653 115.700 -0.007 0.000 3.641 44 S HA -0.159 4.310 4.470 -0.003 0.000 0.346 44 S C -0.098 174.502 174.600 0.001 0.000 1.074 44 S CA 1.059 59.256 58.200 -0.004 0.000 1.026 44 S CB -2.024 61.173 63.200 -0.005 0.000 0.908 44 S HN 0.586 nan 8.310 nan 0.000 0.479 45 I N 2.094 122.666 120.570 0.003 0.000 2.355 45 I HA 0.313 4.482 4.170 -0.003 0.000 0.288 45 I C 0.851 176.972 176.117 0.008 0.000 0.999 45 I CA -0.424 60.882 61.300 0.009 0.000 1.163 45 I CB 1.660 39.669 38.000 0.015 0.000 1.316 45 I HN 0.277 nan 8.210 nan 0.000 0.454 46 T N -0.002 114.557 114.554 0.008 0.000 2.899 46 T HA 0.214 4.562 4.350 -0.003 0.000 0.284 46 T C 0.716 175.422 174.700 0.009 0.000 1.004 46 T CA -0.710 61.394 62.100 0.007 0.000 1.043 46 T CB 1.601 70.473 68.868 0.006 0.000 1.013 46 T HN 0.419 nan 8.240 nan 0.000 0.518 47 D N 0.591 120.995 120.400 0.008 0.000 2.117 47 D HA -0.103 4.535 4.640 -0.003 0.000 0.197 47 D C 1.658 177.963 176.300 0.009 0.000 0.987 47 D CA 1.061 55.066 54.000 0.009 0.000 0.829 47 D CB -0.182 40.623 40.800 0.007 0.000 0.961 47 D HN 0.611 nan 8.370 nan 0.000 0.460 48 D N 0.458 120.862 120.400 0.008 0.000 2.149 48 D HA -0.104 4.534 4.640 -0.003 0.000 0.198 48 D C 1.966 178.272 176.300 0.009 0.000 0.990 48 D CA 1.075 55.079 54.000 0.008 0.000 0.839 48 D CB -0.015 40.789 40.800 0.006 0.000 0.948 48 D HN 0.128 nan 8.370 nan 0.000 0.460 49 A N 0.516 123.342 122.820 0.010 0.000 1.969 49 A HA -0.123 4.196 4.320 -0.003 0.000 0.218 49 A C 2.081 179.673 177.584 0.015 0.000 1.169 49 A CA 0.737 52.781 52.037 0.012 0.000 0.635 49 A CB -0.330 18.677 19.000 0.012 0.000 0.810 49 A HN 0.112 nan 8.150 nan 0.000 0.445 50 L N -0.121 121.111 121.223 0.015 0.000 1.994 50 L HA -0.114 4.224 4.340 -0.003 0.000 0.208 50 L C 2.726 179.604 176.870 0.014 0.000 1.071 50 L CA 2.412 57.262 54.840 0.017 0.000 0.745 50 L CB -1.768 40.301 42.059 0.017 0.000 0.892 50 L HN 0.363 nan 8.230 nan 0.000 0.431 51 T N 0.058 114.619 114.554 0.012 0.000 2.607 51 T HA -0.251 4.097 4.350 -0.003 0.000 0.267 51 T C 1.953 176.659 174.700 0.011 0.000 1.049 51 T CA 1.678 63.784 62.100 0.011 0.000 1.162 51 T CB -0.547 68.326 68.868 0.009 0.000 0.863 51 T HN 0.410 nan 8.240 nan 0.000 0.424 52 A N 1.379 124.205 122.820 0.011 0.000 1.940 52 A HA 0.095 4.413 4.320 -0.003 0.000 0.219 52 A C 2.588 180.179 177.584 0.012 0.000 1.176 52 A CA 1.933 53.976 52.037 0.010 0.000 0.631 52 A CB -1.017 17.989 19.000 0.010 0.000 0.814 52 A HN 0.548 nan 8.150 nan 0.000 0.446 53 A N -1.751 121.077 122.820 0.015 0.000 2.014 53 A HA 0.395 4.713 4.320 -0.003 0.000 0.218 53 A C 1.529 179.123 177.584 0.018 0.000 1.163 53 A CA 1.447 53.495 52.037 0.017 0.000 0.652 53 A CB -0.615 18.397 19.000 0.021 0.000 0.808 53 A HN 1.972 nan 8.150 nan 0.000 0.449 54 G N -2.091 106.719 108.800 0.016 0.000 2.743 54 G HA2 0.483 4.441 3.960 -0.003 0.000 0.192 54 G HA3 0.483 4.441 3.960 -0.003 0.000 0.192 54 G C -0.369 174.540 174.900 0.015 0.000 1.077 54 G CA -0.163 44.947 45.100 0.016 0.000 0.956 54 G HN 1.535 nan 8.290 nan 0.000 0.556 55 A N 0.524 123.351 122.820 0.013 0.000 2.408 55 A HA 0.900 5.219 4.320 -0.003 0.000 0.295 55 A C 0.287 177.877 177.584 0.009 0.000 1.040 55 A CA 0.042 52.085 52.037 0.010 0.000 0.707 55 A CB 1.255 20.260 19.000 0.009 0.000 1.235 55 A HN 0.939 nan 8.150 nan 0.000 0.418 56 T N 1.882 116.442 114.554 0.009 0.000 2.860 56 T HA 0.488 4.837 4.350 -0.003 0.000 0.299 56 T C 0.083 174.788 174.700 0.008 0.000 1.045 56 T CA 0.405 62.510 62.100 0.008 0.000 1.071 56 T CB 0.301 69.174 68.868 0.009 0.000 0.985 56 T HN 0.420 nan 8.240 nan 0.000 0.537 57 I N 1.571 122.146 120.570 0.008 0.000 2.410 57 I HA 0.492 4.661 4.170 -0.003 0.000 0.286 57 I C 0.248 176.370 176.117 0.008 0.000 1.009 57 I CA -0.947 60.358 61.300 0.008 0.000 1.111 57 I CB 1.404 39.408 38.000 0.008 0.000 1.262 57 I HN 0.673 nan 8.210 nan 0.000 0.443 58 A N 3.744 126.569 122.820 0.008 0.000 2.327 58 A HA 0.422 4.740 4.320 -0.003 0.000 0.283 58 A C 1.025 178.614 177.584 0.008 0.000 1.127 58 A CA -0.265 51.777 52.037 0.008 0.000 0.810 58 A CB 0.543 19.549 19.000 0.010 0.000 1.066 58 A HN 0.830 nan 8.150 nan 0.000 0.492 59 S N 0.833 116.537 115.700 0.007 0.000 2.603 59 S HA 0.235 4.704 4.470 -0.003 0.000 0.220 59 S C 0.657 175.260 174.600 0.006 0.000 0.967 59 S CA 0.729 58.933 58.200 0.006 0.000 0.920 59 S CB -0.310 62.893 63.200 0.005 0.000 0.773 59 S HN 1.164 nan 8.310 nan 0.000 0.529 60 T N -1.425 113.133 114.554 0.007 0.000 2.739 60 T HA 0.638 4.986 4.350 -0.003 0.000 0.303 60 T C 0.734 175.440 174.700 0.010 0.000 1.389 60 T CA 0.038 62.143 62.100 0.008 0.000 1.001 60 T CB 0.819 69.691 68.868 0.007 0.000 1.436 60 T HN 0.073 nan 8.240 nan 0.000 0.500 61 A N 0.748 123.575 122.820 0.010 0.000 1.897 61 A HA 0.366 4.684 4.320 -0.003 0.000 0.215 61 A C 2.443 180.036 177.584 0.015 0.000 1.181 61 A CA 2.029 54.074 52.037 0.013 0.000 0.620 61 A CB -1.254 17.754 19.000 0.012 0.000 0.821 61 A HN 1.170 nan 8.150 nan 0.000 0.443 62 A N -0.894 121.933 122.820 0.013 0.000 1.968 62 A HA -0.125 4.193 4.320 -0.003 0.000 0.217 62 A C 2.082 179.674 177.584 0.013 0.000 1.169 62 A CA 1.434 53.479 52.037 0.013 0.000 0.638 62 A CB -0.409 18.598 19.000 0.011 0.000 0.812 62 A HN 0.632 nan 8.150 nan 0.000 0.446 63 Q N -0.825 118.982 119.800 0.012 0.000 2.187 63 Q HA 0.012 4.351 4.340 -0.003 0.000 0.199 63 Q C 2.379 178.386 176.000 0.012 0.000 0.957 63 Q CA 0.986 56.796 55.803 0.011 0.000 0.857 63 Q CB -0.248 28.496 28.738 0.009 0.000 0.929 63 Q HN 0.683 nan 8.270 nan 0.000 0.453 64 A N 0.439 123.267 122.820 0.013 0.000 1.873 64 A HA -0.127 4.191 4.320 -0.003 0.000 0.215 64 A C 1.794 179.388 177.584 0.016 0.000 1.186 64 A CA 1.105 53.151 52.037 0.014 0.000 0.616 64 A CB -0.231 18.779 19.000 0.016 0.000 0.823 64 A HN 0.229 nan 8.150 nan 0.000 0.442 65 L N 0.865 122.100 121.223 0.020 0.000 2.418 65 L HA -0.025 4.313 4.340 -0.003 0.000 0.218 65 L C 2.677 179.561 176.870 0.023 0.000 1.125 65 L CA 1.545 56.400 54.840 0.025 0.000 0.835 65 L CB -0.585 41.492 42.059 0.029 0.000 0.953 65 L HN 0.542 nan 8.230 nan 0.000 0.454 66 S N -0.208 115.503 115.700 0.019 0.000 2.372 66 S HA -0.298 4.170 4.470 -0.003 0.000 0.227 66 S C 1.572 176.183 174.600 0.019 0.000 1.044 66 S CA 1.501 59.711 58.200 0.018 0.000 1.050 66 S CB -0.411 62.797 63.200 0.014 0.000 0.901 66 S HN 0.634 nan 8.310 nan 0.000 0.447 67 Q N 0.560 120.371 119.800 0.019 0.000 2.135 67 Q HA 0.531 4.869 4.340 -0.003 0.000 0.222 67 Q C -0.268 175.748 176.000 0.026 0.000 0.808 67 Q CA -0.064 55.751 55.803 0.020 0.000 1.049 67 Q CB 1.072 29.820 28.738 0.016 0.000 1.168 67 Q HN 0.632 nan 8.270 nan 0.000 0.483 68 A N 1.014 123.850 122.820 0.028 0.000 2.404 68 A HA 0.075 4.393 4.320 -0.003 0.000 0.273 68 A C 0.425 178.036 177.584 0.045 0.000 1.144 68 A CA -0.212 51.845 52.037 0.032 0.000 0.806 68 A CB 0.272 19.284 19.000 0.021 0.000 1.080 68 A HN 0.142 nan 8.150 nan 0.000 0.509 69 D N 0.925 121.362 120.400 0.061 0.000 2.269 69 D HA -0.004 4.634 4.640 -0.003 0.000 0.208 69 D C 0.424 176.779 176.300 0.092 0.000 0.963 69 D CA 1.449 55.495 54.000 0.077 0.000 0.864 69 D CB 0.467 41.318 40.800 0.084 0.000 0.936 69 D HN 0.359 nan 8.370 nan 0.000 0.505 70 V N 0.284 120.238 119.914 0.067 0.000 2.888 70 V HA 0.429 4.547 4.120 -0.003 0.000 0.309 70 V C -1.405 174.671 176.094 -0.030 0.000 1.114 70 V CA -0.622 61.696 62.300 0.030 0.000 0.940 70 V CB 2.586 34.395 31.823 -0.023 0.000 1.021 70 V HN -0.261 nan 8.190 nan 0.000 0.426 71 V N 5.775 125.722 119.914 0.055 0.000 2.588 71 V HA 0.589 4.707 4.120 -0.003 0.000 0.304 71 V C -1.295 174.973 176.094 0.291 0.000 1.042 71 V CA -0.565 61.793 62.300 0.097 0.000 0.877 71 V CB 2.088 33.977 31.823 0.110 0.000 0.996 71 V HN 0.887 nan 8.190 nan 0.000 0.425 72 W N 3.978 125.305 121.300 0.045 0.000 2.417 72 W HA 0.706 5.364 4.660 -0.003 0.000 0.315 72 W C 0.046 176.611 176.519 0.077 0.000 1.045 72 W CA -1.268 56.120 57.345 0.072 0.000 1.221 72 W CB 1.530 31.022 29.460 0.053 0.000 1.309 72 W HN 0.435 nan 8.180 nan 0.000 0.453 73 K N 1.134 121.701 120.400 0.279 0.000 2.378 73 K HA 0.564 4.882 4.320 -0.003 0.000 0.244 73 K C 0.337 177.008 176.600 0.118 0.000 1.039 73 K CA -0.804 55.576 56.287 0.155 0.000 0.863 73 K CB 2.734 35.300 32.500 0.109 0.000 1.326 73 K HN 0.057 nan 8.250 nan 0.000 0.460 74 V N 0.112 119.988 119.914 -0.063 0.000 2.398 74 V HA -0.006 4.112 4.120 -0.003 0.000 0.236 74 V C 0.545 176.558 176.094 -0.135 0.000 1.054 74 V CA 0.952 63.035 62.300 -0.362 0.000 1.060 74 V CB 0.014 31.488 31.823 -0.581 0.000 0.707 74 V HN 0.559 nan 8.190 nan 0.000 0.480 75 Q N 0.671 120.400 119.800 -0.118 0.000 2.205 75 Q HA 0.329 4.667 4.340 -0.003 0.000 0.249 75 Q C -0.142 175.859 176.000 0.002 0.000 0.948 75 Q CA -0.592 55.169 55.803 -0.069 0.000 0.895 75 Q CB 1.534 30.198 28.738 -0.124 0.000 1.249 75 Q HN 0.592 nan 8.270 nan 0.000 0.458 76 R N 1.297 121.813 120.500 0.027 0.000 2.619 76 R HA 0.064 4.402 4.340 -0.003 0.000 0.268 76 R C -2.208 174.104 176.300 0.019 0.000 0.990 76 R CA -0.795 55.329 56.100 0.039 0.000 1.092 76 R CB -0.777 29.545 30.300 0.037 0.000 0.935 76 R HN 0.189 nan 8.270 nan 0.000 0.415 77 P HA 0.020 nan 4.420 nan 0.000 0.275 77 P C -0.354 176.952 177.300 0.011 0.000 1.227 77 P CA -0.113 62.999 63.100 0.021 0.000 0.781 77 P CB 0.729 32.448 31.700 0.031 0.000 0.906 78 M N 1.856 121.459 119.600 0.005 0.000 2.249 78 M HA 0.112 4.591 4.480 -0.003 0.000 0.340 78 M C 1.374 177.676 176.300 0.004 0.000 1.166 78 M CA 0.616 55.917 55.300 0.001 0.000 1.115 78 M CB 0.121 32.720 32.600 -0.003 0.000 1.606 78 M HN 0.435 nan 8.290 nan 0.000 0.448 79 T N -0.309 114.246 114.554 0.002 0.000 2.884 79 T HA 0.613 4.961 4.350 -0.003 0.000 0.277 79 T C 1.122 175.823 174.700 0.002 0.000 0.976 79 T CA -0.448 61.654 62.100 0.003 0.000 0.956 79 T CB 1.237 70.106 68.868 0.002 0.000 1.113 79 T HN 0.672 nan 8.240 nan 0.000 0.554 80 A N 0.736 123.557 122.820 0.002 0.000 1.917 80 A HA -0.156 4.162 4.320 -0.003 0.000 0.219 80 A C 2.216 179.800 177.584 0.000 0.000 1.182 80 A CA 2.030 54.068 52.037 0.002 0.000 0.633 80 A CB -1.142 17.859 19.000 0.002 0.000 0.819 80 A HN 1.000 nan 8.150 nan 0.000 0.448 81 E N -0.257 119.942 120.200 -0.000 0.000 2.427 81 E HA -0.107 4.241 4.350 -0.003 0.000 0.196 81 E C 1.202 177.800 176.600 -0.003 0.000 1.028 81 E CA 0.896 57.295 56.400 -0.001 0.000 0.864 81 E CB -0.288 29.411 29.700 -0.002 0.000 0.813 81 E HN 0.766 nan 8.360 nan 0.000 0.514 82 E N 0.833 121.031 120.200 -0.003 0.000 2.358 82 E HA 0.089 4.437 4.350 -0.003 0.000 0.195 82 E C 0.975 177.573 176.600 -0.004 0.000 1.010 82 E CA 0.521 56.918 56.400 -0.004 0.000 0.856 82 E CB 0.506 30.203 29.700 -0.005 0.000 0.795 82 E HN 0.481 nan 8.360 nan 0.000 0.504 83 G N 0.789 109.587 108.800 -0.003 0.000 1.781 83 G HA2 -0.202 3.757 3.960 -0.003 0.000 0.082 83 G HA3 -0.202 3.757 3.960 -0.003 0.000 0.082 83 G C -0.084 174.816 174.900 -0.001 0.000 0.919 83 G CA -0.198 44.901 45.100 -0.002 0.000 1.202 83 G HN 0.136 nan 8.290 nan 0.000 0.393 84 T N 1.392 115.946 114.554 -0.001 0.000 2.916 84 T HA 0.415 4.763 4.350 -0.003 0.000 0.303 84 T C -0.577 174.125 174.700 0.003 0.000 1.025 84 T CA 0.775 62.876 62.100 0.001 0.000 1.142 84 T CB 0.819 69.688 68.868 0.001 0.000 0.947 84 T HN 0.456 nan 8.240 nan 0.000 0.544 85 D N 3.716 124.119 120.400 0.004 0.000 2.524 85 D HA 0.199 4.838 4.640 -0.003 0.000 0.222 85 D C 1.071 177.377 176.300 0.009 0.000 1.142 85 D CA -0.194 53.810 54.000 0.006 0.000 0.973 85 D CB 0.363 41.167 40.800 0.006 0.000 1.025 85 D HN 0.682 nan 8.370 nan 0.000 0.519 86 E N 0.766 120.972 120.200 0.011 0.000 2.150 86 E HA -0.101 4.247 4.350 -0.003 0.000 0.193 86 E C 1.990 178.601 176.600 0.020 0.000 0.985 86 E CA 0.552 56.962 56.400 0.015 0.000 0.814 86 E CB 0.441 30.151 29.700 0.016 0.000 0.752 86 E HN 0.293 nan 8.360 nan 0.000 0.466 87 V N 1.361 121.286 119.914 0.018 0.000 2.392 87 V HA -0.297 3.822 4.120 -0.003 0.000 0.249 87 V C 2.255 178.361 176.094 0.020 0.000 1.059 87 V CA 1.921 64.233 62.300 0.021 0.000 1.051 87 V CB -0.598 31.235 31.823 0.016 0.000 0.658 87 V HN 0.338 nan 8.190 nan 0.000 0.455 88 A N -0.608 122.222 122.820 0.016 0.000 2.067 88 A HA 0.015 4.334 4.320 -0.003 0.000 0.217 88 A C 2.121 179.715 177.584 0.016 0.000 1.156 88 A CA 0.982 53.028 52.037 0.015 0.000 0.683 88 A CB -0.368 18.638 19.000 0.011 0.000 0.808 88 A HN 0.536 nan 8.150 nan 0.000 0.455 89 L N -0.291 120.942 121.223 0.018 0.000 2.141 89 L HA 0.012 4.350 4.340 -0.003 0.000 0.209 89 L C 0.476 177.360 176.870 0.023 0.000 1.094 89 L CA 0.274 55.125 54.840 0.019 0.000 0.763 89 L CB -0.580 41.490 42.059 0.019 0.000 0.908 89 L HN 0.265 nan 8.230 nan 0.000 0.437 90 I N 1.232 121.818 120.570 0.028 0.000 2.598 90 I HA -0.062 4.106 4.170 -0.003 0.000 0.284 90 I C 0.944 177.079 176.117 0.030 0.000 1.140 90 I CA 0.185 61.505 61.300 0.034 0.000 1.420 90 I CB 0.301 38.326 38.000 0.042 0.000 1.387 90 I HN 0.080 nan 8.210 nan 0.000 0.553 91 K N 6.990 127.408 120.400 0.031 0.000 2.511 91 K HA -0.038 4.281 4.320 -0.003 0.000 0.280 91 K C 0.159 176.777 176.600 0.030 0.000 1.008 91 K CA -0.163 56.141 56.287 0.028 0.000 1.050 91 K CB 0.483 33.001 32.500 0.029 0.000 0.889 91 K HN 0.655 nan 8.250 nan 0.000 0.484 92 E N 2.893 123.108 120.200 0.025 0.000 2.392 92 E HA 0.148 4.496 4.350 -0.003 0.000 0.264 92 E C 0.722 177.339 176.600 0.028 0.000 1.024 92 E CA 0.194 56.609 56.400 0.025 0.000 0.903 92 E CB 0.661 30.373 29.700 0.019 0.000 0.963 92 E HN 0.773 nan 8.360 nan 0.000 0.432 93 G N 1.587 110.406 108.800 0.031 0.000 2.199 93 G HA2 -0.312 3.646 3.960 -0.003 0.000 0.254 93 G HA3 -0.312 3.646 3.960 -0.003 0.000 0.254 93 G C 0.501 175.431 174.900 0.050 0.000 0.982 93 G CA 0.029 45.150 45.100 0.036 0.000 0.632 93 G HN 1.052 nan 8.290 nan 0.000 0.529 94 A N -0.458 122.396 122.820 0.056 0.000 2.346 94 A HA 0.733 5.051 4.320 -0.003 0.000 0.255 94 A C 0.856 178.500 177.584 0.100 0.000 1.113 94 A CA 0.597 52.679 52.037 0.075 0.000 0.798 94 A CB 0.544 19.585 19.000 0.069 0.000 1.073 94 A HN 1.920 nan 8.150 nan 0.000 0.502 95 V N -0.625 119.372 119.914 0.138 0.000 2.459 95 V HA 0.716 4.834 4.120 -0.003 0.000 0.295 95 V C -0.458 175.775 176.094 0.232 0.000 1.029 95 V CA -0.859 61.566 62.300 0.207 0.000 0.874 95 V CB 1.331 33.331 31.823 0.295 0.000 0.985 95 V HN 0.890 nan 8.190 nan 0.000 0.438 96 L N 6.429 127.804 121.223 0.252 0.000 2.325 96 L HA 0.669 5.007 4.340 -0.003 0.000 0.281 96 L C -0.999 176.072 176.870 0.336 0.000 1.004 96 L CA -0.564 54.428 54.840 0.254 0.000 0.823 96 L CB 1.732 43.886 42.059 0.157 0.000 1.236 96 L HN 0.933 nan 8.230 nan 0.000 0.415 97 M N 6.419 126.256 119.600 0.394 0.000 2.134 97 M HA 0.501 4.979 4.480 -0.003 0.000 0.310 97 M C -0.619 175.781 176.300 0.166 0.000 0.966 97 M CA -0.308 55.182 55.300 0.317 0.000 0.922 97 M CB 1.518 34.338 32.600 0.367 0.000 1.537 97 M HN 0.876 nan 8.290 nan 0.000 0.424 98 C N 0.139 119.509 119.300 0.118 0.000 3.253 98 C HA 0.408 4.866 4.460 -0.003 0.000 0.362 98 C C -0.383 174.700 174.990 0.155 0.000 1.487 98 C CA -1.006 58.110 59.018 0.163 0.000 1.179 98 C CB 1.477 29.329 27.740 0.187 0.000 1.660 98 C HN 0.870 nan 8.230 nan 0.000 0.438 99 H N 1.860 121.037 119.070 0.178 0.000 3.216 99 H HA 0.250 4.804 4.556 -0.003 0.000 0.263 99 H C 0.704 176.060 175.328 0.047 0.000 1.601 99 H CA 0.020 56.133 56.048 0.109 0.000 1.509 99 H CB 0.499 30.362 29.762 0.168 0.000 1.759 99 H HN 0.657 nan 8.280 nan 0.000 0.533 100 L N 3.887 125.204 121.223 0.157 0.000 2.551 100 L HA 0.047 4.386 4.340 -0.003 0.000 0.228 100 L C 1.680 178.629 176.870 0.130 0.000 1.153 100 L CA 1.482 56.388 54.840 0.110 0.000 0.851 100 L CB -0.595 41.483 42.059 0.032 0.000 0.959 100 L HN 0.966 nan 8.230 nan 0.000 0.451 101 G N -0.746 108.209 108.800 0.259 0.000 5.353 101 G HA2 -0.169 3.789 3.960 -0.003 0.000 0.283 101 G HA3 -0.169 3.789 3.960 -0.003 0.000 0.283 101 G C 0.758 175.692 174.900 0.056 0.000 1.457 101 G CA 0.775 46.006 45.100 0.218 0.000 0.951 101 G HN 1.577 nan 8.290 nan 0.000 0.731 102 A N -2.125 120.697 122.820 0.004 0.000 4.207 102 A HA 0.249 4.568 4.320 -0.003 0.000 0.604 102 A C 1.421 178.978 177.584 -0.046 0.000 0.810 102 A CA 1.823 53.827 52.037 -0.055 0.000 0.449 102 A CB -1.103 17.822 19.000 -0.125 0.000 3.445 102 A HN 2.610 nan 8.150 nan 0.000 0.518 103 L N -2.182 119.005 121.223 -0.059 0.000 3.363 103 L HA -0.319 4.019 4.340 -0.003 0.000 0.346 103 L C 2.039 178.897 176.870 -0.020 0.000 3.762 103 L CA 4.382 59.199 54.840 -0.038 0.000 1.796 103 L CB -2.102 39.936 42.059 -0.035 0.000 3.000 103 L HN 2.102 nan 8.230 nan 0.000 0.779 104 T N -3.671 110.877 114.554 -0.010 0.000 3.145 104 T HA 0.325 4.673 4.350 -0.003 0.000 0.255 104 T C 0.527 175.226 174.700 -0.002 0.000 1.039 104 T CA 0.313 62.410 62.100 -0.004 0.000 0.928 104 T CB -0.223 68.647 68.868 0.003 0.000 1.029 104 T HN 0.398 nan 8.240 nan 0.000 0.554 105 N N 1.521 120.218 118.700 -0.004 0.000 2.725 105 N HA 0.268 5.006 4.740 -0.003 0.000 0.248 105 N C 0.324 175.829 175.510 -0.010 0.000 1.402 105 N CA -0.470 52.578 53.050 -0.003 0.000 0.766 105 N CB 1.415 39.906 38.487 0.007 0.000 1.223 105 N HN 0.071 nan 8.380 nan 0.000 0.515 106 R N 0.241 120.735 120.500 -0.010 0.000 2.127 106 R HA 0.087 4.425 4.340 -0.003 0.000 0.217 106 R C -0.817 175.477 176.300 -0.009 0.000 1.074 106 R CA 0.473 56.566 56.100 -0.012 0.000 0.991 106 R CB -1.290 29.004 30.300 -0.010 0.000 0.895 106 R HN 0.301 nan 8.270 nan 0.000 0.450 107 P HA -0.141 nan 4.420 nan 0.000 0.215 107 P C 1.768 179.066 177.300 -0.003 0.000 1.157 107 P CA 0.904 64.002 63.100 -0.004 0.000 0.874 107 P CB -0.085 31.613 31.700 -0.003 0.000 0.790 108 V N -0.408 119.504 119.914 -0.003 0.000 2.407 108 V HA -0.185 3.933 4.120 -0.003 0.000 0.248 108 V C 2.130 178.221 176.094 -0.004 0.000 1.055 108 V CA 1.819 64.119 62.300 0.000 0.000 1.049 108 V CB -0.850 30.975 31.823 0.005 0.000 0.662 108 V HN -0.104 nan 8.190 nan 0.000 0.455 109 V N 1.546 121.453 119.914 -0.012 0.000 2.358 109 V HA -0.208 3.911 4.120 -0.003 0.000 0.246 109 V C 2.566 178.650 176.094 -0.016 0.000 1.047 109 V CA 2.257 64.544 62.300 -0.021 0.000 1.035 109 V CB -0.773 31.029 31.823 -0.034 0.000 0.658 109 V HN 0.862 nan 8.190 nan 0.000 0.452 110 E N 1.198 121.392 120.200 -0.011 0.000 2.208 110 E HA -0.102 4.246 4.350 -0.003 0.000 0.193 110 E C 2.110 178.708 176.600 -0.003 0.000 0.988 110 E CA 1.249 57.645 56.400 -0.007 0.000 0.828 110 E CB -0.287 29.410 29.700 -0.005 0.000 0.763 110 E HN 0.500 nan 8.360 nan 0.000 0.478 111 A N 1.961 124.780 122.820 -0.002 0.000 1.897 111 A HA -0.018 4.300 4.320 -0.003 0.000 0.215 111 A C 2.296 179.882 177.584 0.004 0.000 1.181 111 A CA 0.808 52.846 52.037 0.002 0.000 0.620 111 A CB -0.620 18.382 19.000 0.003 0.000 0.821 111 A HN 0.224 nan 8.150 nan 0.000 0.443 112 L N -0.545 120.680 121.223 0.003 0.000 2.141 112 L HA -0.137 4.202 4.340 -0.003 0.000 0.209 112 L C 2.635 179.505 176.870 -0.000 0.000 1.094 112 L CA 1.589 56.432 54.840 0.005 0.000 0.763 112 L CB -0.622 41.439 42.059 0.004 0.000 0.908 112 L HN 0.328 nan 8.230 nan 0.000 0.437 113 T N -0.810 113.741 114.554 -0.006 0.000 2.867 113 T HA -0.139 4.210 4.350 -0.003 0.000 0.268 113 T C 1.860 176.560 174.700 -0.001 0.000 1.057 113 T CA 0.904 63.000 62.100 -0.007 0.000 1.136 113 T CB -0.034 68.829 68.868 -0.009 0.000 0.874 113 T HN 0.254 nan 8.240 nan 0.000 0.466 114 K N 0.943 121.344 120.400 0.001 0.000 2.283 114 K HA 0.020 4.339 4.320 -0.003 0.000 0.202 114 K C 1.514 178.118 176.600 0.006 0.000 1.048 114 K CA 0.796 57.085 56.287 0.004 0.000 0.948 114 K CB 0.021 32.524 32.500 0.004 0.000 0.742 114 K HN 0.302 nan 8.250 nan 0.000 0.458 115 R N 0.631 121.136 120.500 0.008 0.000 2.609 115 R HA 0.138 4.476 4.340 -0.003 0.000 0.326 115 R C -0.234 176.074 176.300 0.014 0.000 1.090 115 R CA -0.193 55.914 56.100 0.012 0.000 1.072 115 R CB 0.509 30.818 30.300 0.014 0.000 1.330 115 R HN -0.070 nan 8.270 nan 0.000 0.572 116 K N -0.097 120.309 120.400 0.010 0.000 3.349 116 K HA -0.205 4.114 4.320 -0.003 0.000 0.310 116 K C -0.046 176.563 176.600 0.015 0.000 1.267 116 K CA 0.963 57.257 56.287 0.011 0.000 0.920 116 K CB -1.899 30.610 32.500 0.015 0.000 1.240 116 K HN 0.383 nan 8.250 nan 0.000 0.453 117 I N 2.263 122.841 120.570 0.015 0.000 2.452 117 I HA -0.010 4.158 4.170 -0.003 0.000 0.287 117 I C 0.695 176.814 176.117 0.003 0.000 1.079 117 I CA 0.264 61.578 61.300 0.023 0.000 1.387 117 I CB 0.751 38.769 38.000 0.030 0.000 1.404 117 I HN -0.106 nan 8.210 nan 0.000 0.522 118 T N 6.903 121.464 114.554 0.012 0.000 2.739 118 T HA 0.495 4.843 4.350 -0.003 0.000 0.298 118 T C 0.169 174.806 174.700 -0.105 0.000 0.929 118 T CA -0.470 61.595 62.100 -0.058 0.000 1.014 118 T CB 0.508 69.377 68.868 0.003 0.000 0.914 118 T HN 0.677 nan 8.240 nan 0.000 0.509 119 A N 3.840 126.530 122.820 -0.218 0.000 2.340 119 A HA 0.799 5.118 4.320 -0.003 0.000 0.331 119 A C -1.342 176.027 177.584 -0.359 0.000 1.140 119 A CA -0.759 51.192 52.037 -0.143 0.000 0.801 119 A CB 0.912 19.885 19.000 -0.044 0.000 1.234 119 A HN 0.791 nan 8.150 nan 0.000 0.469 120 Y N 0.361 120.709 120.300 0.079 0.000 2.361 120 Y HA 0.548 5.097 4.550 -0.002 0.000 0.337 120 Y C 0.434 176.296 175.900 -0.064 0.000 0.965 120 Y CA -0.410 57.719 58.100 0.048 0.000 1.091 120 Y CB 2.226 40.784 38.460 0.163 0.000 1.182 120 Y HN 0.803 nan 8.280 nan 0.000 0.450 121 A N 4.798 127.619 122.820 0.002 0.000 2.280 121 A HA 0.395 4.714 4.320 -0.003 0.000 0.320 121 A C 0.673 178.137 177.584 -0.200 0.000 1.366 121 A CA -0.572 51.401 52.037 -0.107 0.000 0.938 121 A CB 0.272 19.185 19.000 -0.145 0.000 1.157 121 A HN 0.892 nan 8.150 nan 0.000 0.536 122 M N 1.591 121.033 119.600 -0.265 0.000 2.419 122 M HA -0.079 4.399 4.480 -0.003 0.000 0.264 122 M C 2.070 178.177 176.300 -0.322 0.000 1.082 122 M CA 1.079 56.161 55.300 -0.362 0.000 1.119 122 M CB -0.701 31.658 32.600 -0.402 0.000 1.398 122 M HN 0.962 nan 8.290 nan 0.000 0.453 123 E N 1.421 121.388 120.200 -0.388 0.000 2.204 123 E HA -0.169 4.179 4.350 -0.003 0.000 0.195 123 E C 1.451 177.942 176.600 -0.182 0.000 0.990 123 E CA 1.134 57.329 56.400 -0.341 0.000 0.821 123 E CB -0.748 28.627 29.700 -0.542 0.000 0.750 123 E HN 0.515 nan 8.360 nan 0.000 0.477 124 L N 0.812 121.940 121.223 -0.159 0.000 2.627 124 L HA 0.214 4.552 4.340 -0.003 0.000 0.232 124 L C 1.030 177.875 176.870 -0.042 0.000 1.150 124 L CA -0.620 54.180 54.840 -0.066 0.000 0.917 124 L CB -0.361 41.683 42.059 -0.026 0.000 1.104 124 L HN 0.058 nan 8.230 nan 0.000 0.445 125 M N 2.038 121.582 119.600 -0.093 0.000 2.290 125 M HA 0.123 4.601 4.480 -0.003 0.000 0.356 125 M C -2.024 174.270 176.300 -0.010 0.000 1.448 125 M CA -1.568 53.688 55.300 -0.074 0.000 0.993 125 M CB -0.156 32.373 32.600 -0.118 0.000 1.934 125 M HN -0.210 nan 8.290 nan 0.000 0.461 126 P HA -0.049 nan 4.420 nan 0.000 0.266 126 P C -0.569 176.742 177.300 0.019 0.000 1.186 126 P CA 0.310 63.429 63.100 0.031 0.000 0.767 126 P CB 0.352 32.075 31.700 0.039 0.000 0.820 127 R N 2.679 123.189 120.500 0.016 0.000 3.732 127 R HA 0.195 4.533 4.340 -0.003 0.000 0.258 127 R C 0.416 176.702 176.300 -0.024 0.000 1.661 127 R CA -0.133 55.962 56.100 -0.009 0.000 1.424 127 R CB -1.201 29.075 30.300 -0.039 0.000 1.308 127 R HN 0.542 nan 8.270 nan 0.000 0.634 128 I N -3.583 116.982 120.570 -0.008 0.000 2.498 128 I HA 0.300 4.469 4.170 -0.003 0.000 0.301 128 I C 1.581 177.694 176.117 -0.006 0.000 0.984 128 I CA -0.567 60.728 61.300 -0.009 0.000 1.204 128 I CB 1.885 39.886 38.000 0.002 0.000 1.362 128 I HN -0.204 nan 8.210 nan 0.000 0.471 129 S N 3.016 118.710 115.700 -0.009 0.000 2.400 129 S HA -0.179 4.289 4.470 -0.003 0.000 0.232 129 S C 1.928 176.526 174.600 -0.004 0.000 1.025 129 S CA 1.838 60.032 58.200 -0.009 0.000 0.993 129 S CB -0.342 62.852 63.200 -0.011 0.000 0.808 129 S HN 0.866 nan 8.310 nan 0.000 0.478 130 R N 0.481 120.982 120.500 0.001 0.000 2.235 130 R HA 0.206 4.545 4.340 -0.003 0.000 0.213 130 R C 1.861 178.168 176.300 0.011 0.000 1.059 130 R CA 1.118 57.221 56.100 0.005 0.000 0.997 130 R CB -0.435 29.870 30.300 0.008 0.000 0.884 130 R HN 0.329 nan 8.270 nan 0.000 0.462 131 A N 1.005 123.834 122.820 0.015 0.000 2.251 131 A HA 0.047 4.365 4.320 -0.003 0.000 0.209 131 A C 1.702 179.285 177.584 -0.002 0.000 1.187 131 A CA -0.049 52.000 52.037 0.020 0.000 0.823 131 A CB -0.050 18.967 19.000 0.028 0.000 0.846 131 A HN 0.390 nan 8.150 nan 0.000 0.486 132 Q N 0.330 120.126 119.800 -0.007 0.000 2.181 132 Q HA -0.178 4.160 4.340 -0.003 0.000 0.205 132 Q C 2.224 178.211 176.000 -0.022 0.000 0.980 132 Q CA 1.874 57.668 55.803 -0.015 0.000 0.862 132 Q CB -0.208 28.524 28.738 -0.010 0.000 0.905 132 Q HN 0.847 nan 8.270 nan 0.000 0.429 133 S N -0.605 115.085 115.700 -0.017 0.000 2.481 133 S HA -0.031 4.437 4.470 -0.003 0.000 0.231 133 S C 1.563 176.140 174.600 -0.038 0.000 0.996 133 S CA 0.636 58.823 58.200 -0.022 0.000 0.942 133 S CB 0.013 63.207 63.200 -0.011 0.000 0.768 133 S HN 0.304 nan 8.310 nan 0.000 0.520 134 M N 1.113 120.692 119.600 -0.036 0.000 2.333 134 M HA 0.338 4.816 4.480 -0.003 0.000 0.257 134 M C -0.287 175.927 176.300 -0.144 0.000 1.078 134 M CA -0.134 55.129 55.300 -0.062 0.000 1.005 134 M CB 0.251 32.873 32.600 0.037 0.000 1.444 134 M HN 0.037 nan 8.290 nan 0.000 0.496 135 D N 1.751 122.082 120.400 -0.115 0.000 2.359 135 D HA 0.217 4.855 4.640 -0.003 0.000 0.230 135 D C 0.883 177.104 176.300 -0.131 0.000 1.118 135 D CA -0.272 53.659 54.000 -0.115 0.000 0.844 135 D CB 0.853 41.618 40.800 -0.058 0.000 1.059 135 D HN 0.402 nan 8.370 nan 0.000 0.493 136 I N 1.138 121.599 120.570 -0.182 0.000 2.876 136 I HA -0.025 4.144 4.170 -0.003 0.000 0.264 136 I C 1.640 177.758 176.117 0.002 0.000 1.204 136 I CA 0.136 61.340 61.300 -0.158 0.000 1.485 136 I CB -0.057 37.768 38.000 -0.292 0.000 1.103 136 I HN 0.274 nan 8.210 nan 0.000 0.446 137 L N 0.781 122.005 121.223 0.001 0.000 2.017 137 L HA -0.138 4.201 4.340 -0.003 0.000 0.208 137 L C 2.782 179.679 176.870 0.044 0.000 1.073 137 L CA 1.612 56.479 54.840 0.046 0.000 0.745 137 L CB -0.668 41.413 42.059 0.035 0.000 0.894 137 L HN 0.285 nan 8.230 nan 0.000 0.432 138 S N -0.140 115.573 115.700 0.020 0.000 2.355 138 S HA -0.165 4.303 4.470 -0.003 0.000 0.222 138 S C 2.192 176.808 174.600 0.027 0.000 1.031 138 S CA 1.538 59.752 58.200 0.023 0.000 0.993 138 S CB -0.222 62.982 63.200 0.007 0.000 0.859 138 S HN 0.612 nan 8.310 nan 0.000 0.453 139 S N 1.503 117.212 115.700 0.016 0.000 2.368 139 S HA -0.113 4.355 4.470 -0.003 0.000 0.225 139 S C 1.812 176.445 174.600 0.055 0.000 1.030 139 S CA 0.778 58.992 58.200 0.025 0.000 0.999 139 S CB -0.387 62.817 63.200 0.007 0.000 0.844 139 S HN 0.347 nan 8.310 nan 0.000 0.459 140 Q N 1.539 121.388 119.800 0.081 0.000 2.163 140 Q HA 0.065 4.403 4.340 -0.003 0.000 0.198 140 Q C 2.728 178.777 176.000 0.080 0.000 0.954 140 Q CA 1.585 57.447 55.803 0.099 0.000 0.851 140 Q CB -0.766 28.058 28.738 0.144 0.000 0.928 140 Q HN 0.823 nan 8.270 nan 0.000 0.459 141 S N 0.828 116.573 115.700 0.075 0.000 2.428 141 S HA -0.125 4.344 4.470 -0.003 0.000 0.230 141 S C 1.734 176.379 174.600 0.075 0.000 1.014 141 S CA 1.129 59.373 58.200 0.073 0.000 0.957 141 S CB -0.275 62.966 63.200 0.069 0.000 0.784 141 S HN 0.308 nan 8.310 nan 0.000 0.499 142 N N 1.976 120.717 118.700 0.068 0.000 2.069 142 N HA -0.043 4.695 4.740 -0.003 0.000 0.191 142 N C 1.598 177.163 175.510 0.093 0.000 1.031 142 N CA 1.868 54.960 53.050 0.070 0.000 0.852 142 N CB -0.616 37.900 38.487 0.047 0.000 1.018 142 N HN 0.511 nan 8.380 nan 0.000 0.423 143 L N -0.555 120.720 121.223 0.085 0.000 2.156 143 L HA 0.053 4.391 4.340 -0.003 0.000 0.208 143 L C 2.401 179.370 176.870 0.165 0.000 1.095 143 L CA 0.911 55.819 54.840 0.113 0.000 0.770 143 L CB -0.533 41.566 42.059 0.066 0.000 0.914 143 L HN 0.226 nan 8.230 nan 0.000 0.439 144 A N 0.440 123.328 122.820 0.114 0.000 1.969 144 A HA -0.083 4.236 4.320 -0.003 0.000 0.218 144 A C 2.393 180.036 177.584 0.098 0.000 1.169 144 A CA 1.575 53.670 52.037 0.096 0.000 0.635 144 A CB -1.031 18.013 19.000 0.073 0.000 0.810 144 A HN 0.425 nan 8.150 nan 0.000 0.445 145 G N -1.372 107.495 108.800 0.112 0.000 2.404 145 G HA2 -0.242 3.716 3.960 -0.003 0.000 0.215 145 G HA3 -0.242 3.716 3.960 -0.003 0.000 0.215 145 G C 1.521 176.490 174.900 0.115 0.000 1.174 145 G CA 1.205 46.368 45.100 0.105 0.000 0.780 145 G HN 0.608 nan 8.290 nan 0.000 0.537 146 Y N 1.696 122.017 120.300 0.035 0.000 2.081 146 Y HA -0.213 4.336 4.550 -0.002 0.000 0.280 146 Y C 2.894 178.806 175.900 0.021 0.000 1.163 146 Y CA 2.483 60.599 58.100 0.026 0.000 1.135 146 Y CB -0.295 38.175 38.460 0.016 0.000 0.970 146 Y HN 0.153 nan 8.280 nan 0.000 0.498 147 R N 1.065 121.537 120.500 -0.048 0.000 2.120 147 R HA -0.109 4.229 4.340 -0.003 0.000 0.234 147 R C 2.275 178.497 176.300 -0.130 0.000 1.123 147 R CA 1.423 57.435 56.100 -0.147 0.000 0.975 147 R CB -1.080 29.248 30.300 0.047 0.000 0.866 147 R HN 0.512 nan 8.270 nan 0.000 0.446 148 A N -0.410 122.382 122.820 -0.046 0.000 1.908 148 A HA -0.131 4.187 4.320 -0.003 0.000 0.218 148 A C 2.259 179.828 177.584 -0.026 0.000 1.181 148 A CA 1.892 53.927 52.037 -0.004 0.000 0.627 148 A CB -0.663 18.357 19.000 0.033 0.000 0.818 148 A HN 0.191 nan 8.150 nan 0.000 0.445 149 V N 0.348 120.212 119.914 -0.085 0.000 2.453 149 V HA -0.183 3.936 4.120 -0.003 0.000 0.247 149 V C 2.375 178.357 176.094 -0.187 0.000 1.048 149 V CA 1.417 63.672 62.300 -0.074 0.000 1.049 149 V CB -0.594 31.186 31.823 -0.071 0.000 0.672 149 V HN 0.497 nan 8.190 nan 0.000 0.457 150 I N 0.336 120.721 120.570 -0.308 0.000 2.315 150 I HA -0.169 3.999 4.170 -0.003 0.000 0.248 150 I C 2.207 178.271 176.117 -0.087 0.000 1.117 150 I CA 1.557 62.693 61.300 -0.273 0.000 1.404 150 I CB -1.173 36.593 38.000 -0.390 0.000 1.071 150 I HN 0.339 nan 8.210 nan 0.000 0.419 151 D N 0.696 121.070 120.400 -0.044 0.000 2.149 151 D HA -0.067 4.572 4.640 -0.003 0.000 0.201 151 D C 2.276 178.660 176.300 0.140 0.000 0.972 151 D CA 1.338 55.380 54.000 0.070 0.000 0.835 151 D CB -0.314 40.548 40.800 0.103 0.000 0.966 151 D HN 0.334 nan 8.370 nan 0.000 0.476 152 G N 0.987 109.847 108.800 0.099 0.000 2.421 152 G HA2 -0.205 3.753 3.960 -0.003 0.000 0.216 152 G HA3 -0.205 3.753 3.960 -0.003 0.000 0.216 152 G C 1.723 176.760 174.900 0.229 0.000 1.171 152 G CA 1.246 46.430 45.100 0.140 0.000 0.775 152 G HN 0.376 nan 8.290 nan 0.000 0.543 153 A N -0.275 122.635 122.820 0.149 0.000 1.933 153 A HA -0.030 4.288 4.320 -0.003 0.000 0.218 153 A C 2.208 179.904 177.584 0.187 0.000 1.175 153 A CA 1.671 53.785 52.037 0.129 0.000 0.628 153 A CB -0.634 18.141 19.000 -0.376 0.000 0.814 153 A HN 0.478 nan 8.150 nan 0.000 0.444 154 Y N 0.571 120.899 120.300 0.046 0.000 2.181 154 Y HA -0.152 4.396 4.550 -0.003 0.000 0.288 154 Y C 2.197 178.157 175.900 0.101 0.000 1.146 154 Y CA 2.058 60.190 58.100 0.054 0.000 1.164 154 Y CB 0.135 38.612 38.460 0.029 0.000 0.982 154 Y HN 0.306 nan 8.280 nan 0.000 0.515 155 E N -0.552 119.805 120.200 0.263 0.000 2.299 155 E HA -0.075 4.273 4.350 -0.003 0.000 0.193 155 E C -0.084 176.641 176.600 0.209 0.000 0.998 155 E CA 0.128 56.647 56.400 0.199 0.000 0.851 155 E CB -0.351 29.474 29.700 0.209 0.000 0.795 155 E HN 0.198 nan 8.360 nan 0.000 0.492 156 F N 1.303 121.288 119.950 0.060 0.000 2.443 156 F HA 0.266 4.791 4.527 -0.003 0.000 0.353 156 F C 1.061 176.872 175.800 0.019 0.000 1.101 156 F CA -1.089 56.950 58.000 0.065 0.000 1.226 156 F CB 1.036 40.131 39.000 0.158 0.000 1.140 156 F HN -0.166 nan 8.300 nan 0.000 0.557 157 A N 6.839 129.519 122.820 -0.232 0.000 2.370 157 A HA 0.293 4.611 4.320 -0.003 0.000 0.238 157 A C 0.788 178.086 177.584 -0.476 0.000 1.289 157 A CA -0.064 51.800 52.037 -0.289 0.000 0.885 157 A CB -0.320 18.577 19.000 -0.171 0.000 0.961 157 A HN 0.699 nan 8.150 nan 0.000 0.499 158 R N -1.553 118.415 120.500 -0.888 0.000 2.912 158 R HA 0.697 5.036 4.340 -0.003 0.000 0.262 158 R C -0.437 175.700 176.300 -0.272 0.000 1.057 158 R CA -0.448 55.256 56.100 -0.660 0.000 0.981 158 R CB 1.692 31.445 30.300 -0.912 0.000 1.201 158 R HN 0.214 nan 8.270 nan 0.000 0.484 159 A N 0.601 123.385 122.820 -0.059 0.000 2.302 159 A HA 0.347 4.665 4.320 -0.003 0.000 0.285 159 A C 0.130 177.906 177.584 0.320 0.000 1.105 159 A CA -0.289 51.830 52.037 0.137 0.000 0.816 159 A CB 0.167 19.212 19.000 0.075 0.000 1.067 159 A HN 0.642 nan 8.150 nan 0.000 0.489 160 F N 1.156 121.180 119.950 0.123 0.000 2.098 160 F HA 0.081 4.606 4.527 -0.004 0.000 0.294 160 F C -1.184 174.668 175.800 0.086 0.000 1.107 160 F CA 0.647 58.728 58.000 0.134 0.000 1.234 160 F CB -0.745 38.317 39.000 0.104 0.000 1.002 160 F HN 0.308 nan 8.300 nan 0.000 0.472 161 P HA 0.068 nan 4.420 nan 0.000 0.281 161 P C -0.266 177.087 177.300 0.089 0.000 1.249 161 P CA -0.409 62.777 63.100 0.143 0.000 0.810 161 P CB 0.812 32.584 31.700 0.121 0.000 1.008 162 M N 3.234 122.871 119.600 0.063 0.000 2.252 162 M HA 0.155 4.633 4.480 -0.003 0.000 0.348 162 M C -0.717 175.606 176.300 0.038 0.000 1.334 162 M CA 0.978 56.303 55.300 0.042 0.000 1.071 162 M CB -0.340 32.278 32.600 0.031 0.000 1.763 162 M HN 0.292 nan 8.290 nan 0.000 0.452 163 M N 5.867 125.485 119.600 0.030 0.000 2.165 163 M HA 0.356 4.834 4.480 -0.003 0.000 0.283 163 M C -1.339 174.971 176.300 0.016 0.000 0.978 163 M CA -0.434 54.881 55.300 0.024 0.000 0.948 163 M CB 2.176 34.790 32.600 0.024 0.000 1.599 163 M HN 0.655 nan 8.290 nan 0.000 0.450 164 M N 2.789 122.398 119.600 0.014 0.000 2.162 164 M HA 0.424 4.903 4.480 -0.003 0.000 0.356 164 M C 0.242 176.548 176.300 0.009 0.000 1.303 164 M CA 0.271 55.577 55.300 0.010 0.000 1.116 164 M CB 1.184 33.790 32.600 0.010 0.000 1.632 164 M HN 0.712 nan 8.290 nan 0.000 0.469 165 T N 0.070 114.628 114.554 0.006 0.000 2.841 165 T HA 0.734 5.083 4.350 -0.003 0.000 0.296 165 T C 0.663 175.365 174.700 0.003 0.000 1.166 165 T CA -0.492 61.611 62.100 0.004 0.000 1.007 165 T CB 1.347 70.217 68.868 0.003 0.000 1.253 165 T HN 0.556 nan 8.240 nan 0.000 0.511 166 A N 0.440 123.261 122.820 0.002 0.000 2.070 166 A HA 0.368 4.686 4.320 -0.003 0.000 0.220 166 A C 2.204 179.787 177.584 -0.001 0.000 1.159 166 A CA 1.594 53.631 52.037 0.001 0.000 0.656 166 A CB -1.163 17.837 19.000 0.001 0.000 0.800 166 A HN 1.389 nan 8.150 nan 0.000 0.453 167 A N -1.652 121.167 122.820 -0.002 0.000 2.308 167 A HA 0.515 4.834 4.320 -0.003 0.000 0.217 167 A C 1.158 178.740 177.584 -0.003 0.000 1.216 167 A CA 1.044 53.079 52.037 -0.003 0.000 0.864 167 A CB -0.648 18.349 19.000 -0.005 0.000 0.902 167 A HN 1.979 nan 8.150 nan 0.000 0.499 168 G N -1.880 106.919 108.800 -0.002 0.000 2.408 168 G HA2 0.137 4.095 3.960 -0.003 0.000 0.682 168 G HA3 0.137 4.095 3.960 -0.003 0.000 0.682 168 G C -0.503 174.397 174.900 0.000 0.000 1.303 168 G CA -0.448 44.651 45.100 -0.001 0.000 0.966 168 G HN 0.410 nan 8.290 nan 0.000 0.560 169 T N 0.693 115.248 114.554 0.001 0.000 2.749 169 T HA 0.473 4.822 4.350 -0.003 0.000 0.295 169 T C 0.709 175.410 174.700 0.003 0.000 0.936 169 T CA -0.230 61.872 62.100 0.004 0.000 1.060 169 T CB 1.379 70.250 68.868 0.005 0.000 0.904 169 T HN 0.873 nan 8.240 nan 0.000 0.500 170 V N 8.390 128.307 119.914 0.005 0.000 2.439 170 V HA 0.195 4.313 4.120 -0.003 0.000 0.271 170 V C -1.609 174.493 176.094 0.013 0.000 1.040 170 V CA -1.558 60.746 62.300 0.005 0.000 1.002 170 V CB 0.173 32.001 31.823 0.009 0.000 1.000 170 V HN 0.723 nan 8.190 nan 0.000 0.477 171 P HA 0.298 nan 4.420 nan 0.000 0.274 171 P C -2.679 174.635 177.300 0.024 0.000 1.231 171 P CA -1.901 61.208 63.100 0.015 0.000 0.790 171 P CB 0.291 31.997 31.700 0.011 0.000 0.951 172 P HA 0.124 nan 4.420 nan 0.000 0.271 172 P C -0.378 176.917 177.300 -0.008 0.000 1.218 172 P CA -0.100 63.011 63.100 0.018 0.000 0.780 172 P CB 0.353 32.059 31.700 0.010 0.000 0.901 173 A N 4.326 127.116 122.820 -0.050 0.000 2.425 173 A HA 0.241 4.559 4.320 -0.003 0.000 0.249 173 A C 0.395 177.849 177.584 -0.217 0.000 1.084 173 A CA -0.337 51.615 52.037 -0.142 0.000 0.781 173 A CB -0.110 18.661 19.000 -0.380 0.000 1.019 173 A HN 0.466 nan 8.150 nan 0.000 0.490 174 R N 1.405 121.797 120.500 -0.181 0.000 2.294 174 R HA 0.505 4.843 4.340 -0.003 0.000 0.319 174 R C -1.225 174.950 176.300 -0.208 0.000 0.984 174 R CA -0.502 55.505 56.100 -0.156 0.000 0.861 174 R CB 1.547 31.792 30.300 -0.092 0.000 1.104 174 R HN 0.445 nan 8.270 nan 0.000 0.451 175 V N 4.876 124.682 119.914 -0.180 0.000 2.513 175 V HA 0.389 4.508 4.120 -0.003 0.000 0.299 175 V C -0.228 175.812 176.094 -0.091 0.000 1.035 175 V CA -0.830 61.379 62.300 -0.151 0.000 0.889 175 V CB 1.998 33.747 31.823 -0.123 0.000 0.988 175 V HN 0.607 nan 8.190 nan 0.000 0.440 176 L N 4.730 125.919 121.223 -0.057 0.000 2.319 176 L HA 0.620 4.958 4.340 -0.003 0.000 0.281 176 L C -0.765 176.097 176.870 -0.014 0.000 1.005 176 L CA -0.593 54.195 54.840 -0.087 0.000 0.828 176 L CB 1.819 43.827 42.059 -0.085 0.000 1.227 176 L HN 0.519 nan 8.230 nan 0.000 0.415 177 V N 5.778 125.645 119.914 -0.078 0.000 2.350 177 V HA 0.388 4.506 4.120 -0.003 0.000 0.276 177 V C -0.644 175.419 176.094 -0.051 0.000 1.028 177 V CA -0.174 62.142 62.300 0.027 0.000 0.860 177 V CB 1.142 32.989 31.823 0.041 0.000 0.990 177 V HN 0.502 nan 8.190 nan 0.000 0.453 178 F N 5.925 125.872 119.950 -0.004 0.000 2.350 178 F HA 0.706 5.231 4.527 -0.003 0.000 0.365 178 F C 0.908 176.726 175.800 0.030 0.000 1.122 178 F CA 0.351 58.352 58.000 0.002 0.000 1.139 178 F CB 1.256 40.254 39.000 -0.003 0.000 1.220 178 F HN 0.822 nan 8.300 nan 0.000 0.499 179 G N 2.067 110.965 108.800 0.163 0.000 3.338 179 G HA2 0.005 3.963 3.960 -0.003 0.000 0.686 179 G HA3 0.005 3.963 3.960 -0.003 0.000 0.686 179 G C -1.094 173.878 174.900 0.120 0.000 1.053 179 G CA -1.119 44.067 45.100 0.144 0.000 0.852 179 G HN 0.580 nan 8.290 nan 0.000 0.545 180 V N 3.574 123.559 119.914 0.119 0.000 2.592 180 V HA 0.632 4.751 4.120 -0.003 0.000 0.278 180 V C 1.393 177.540 176.094 0.089 0.000 1.087 180 V CA 0.427 62.792 62.300 0.108 0.000 1.282 180 V CB 0.164 32.068 31.823 0.135 0.000 1.543 180 V HN 1.311 nan 8.190 nan 0.000 0.606 181 G N 0.481 109.332 108.800 0.084 0.000 2.666 181 G HA2 0.332 4.290 3.960 -0.003 0.000 0.207 181 G HA3 0.332 4.290 3.960 -0.003 0.000 0.207 181 G C 1.147 176.086 174.900 0.064 0.000 1.481 181 G CA 0.263 45.406 45.100 0.071 0.000 1.071 181 G HN 0.098 nan 8.290 nan 0.000 0.572 182 V N 1.061 121.011 119.914 0.060 0.000 2.295 182 V HA -0.124 3.994 4.120 -0.003 0.000 0.246 182 V C 3.313 179.446 176.094 0.065 0.000 1.049 182 V CA 2.472 64.805 62.300 0.055 0.000 1.024 182 V CB -1.035 30.817 31.823 0.049 0.000 0.648 182 V HN 0.715 nan 8.190 nan 0.000 0.447 183 A N 0.562 123.425 122.820 0.072 0.000 1.898 183 A HA -0.058 4.261 4.320 -0.003 0.000 0.216 183 A C 2.416 180.050 177.584 0.083 0.000 1.181 183 A CA 1.864 53.948 52.037 0.079 0.000 0.620 183 A CB -1.216 17.831 19.000 0.077 0.000 0.819 183 A HN 0.524 nan 8.150 nan 0.000 0.442 184 G N -0.314 108.536 108.800 0.083 0.000 2.422 184 G HA2 -0.121 3.837 3.960 -0.003 0.000 0.218 184 G HA3 -0.121 3.837 3.960 -0.003 0.000 0.218 184 G C 1.539 176.488 174.900 0.081 0.000 1.146 184 G CA 0.987 46.138 45.100 0.086 0.000 0.769 184 G HN 0.426 nan 8.290 nan 0.000 0.547 185 L N -0.379 120.889 121.223 0.075 0.000 2.093 185 L HA -0.060 4.278 4.340 -0.003 0.000 0.208 185 L C 2.900 179.815 176.870 0.075 0.000 1.085 185 L CA 1.172 56.053 54.840 0.069 0.000 0.755 185 L CB -0.237 41.856 42.059 0.057 0.000 0.904 185 L HN 0.216 nan 8.230 nan 0.000 0.435 186 Q N 0.122 119.972 119.800 0.083 0.000 2.172 186 Q HA -0.090 4.248 4.340 -0.003 0.000 0.200 186 Q C 2.141 178.210 176.000 0.114 0.000 0.964 186 Q CA 1.681 57.545 55.803 0.102 0.000 0.855 186 Q CB -0.141 28.665 28.738 0.114 0.000 0.918 186 Q HN 0.421 nan 8.270 nan 0.000 0.444 187 A N 0.068 122.948 122.820 0.100 0.000 1.898 187 A HA -0.109 4.209 4.320 -0.003 0.000 0.216 187 A C 2.089 179.730 177.584 0.094 0.000 1.181 187 A CA 1.292 53.384 52.037 0.092 0.000 0.620 187 A CB -0.643 18.408 19.000 0.084 0.000 0.819 187 A HN 0.445 nan 8.150 nan 0.000 0.442 188 I N -0.223 120.398 120.570 0.085 0.000 2.142 188 I HA -0.300 3.868 4.170 -0.003 0.000 0.240 188 I C 3.002 179.170 176.117 0.086 0.000 1.078 188 I CA 1.191 62.537 61.300 0.078 0.000 1.343 188 I CB -0.364 37.677 38.000 0.068 0.000 1.046 188 I HN 0.359 nan 8.210 nan 0.000 0.405 189 A N 0.203 123.074 122.820 0.086 0.000 1.902 189 A HA -0.196 4.123 4.320 -0.003 0.000 0.217 189 A C 2.373 180.018 177.584 0.102 0.000 1.181 189 A CA 2.457 54.545 52.037 0.085 0.000 0.623 189 A CB -1.084 17.963 19.000 0.079 0.000 0.818 189 A HN 0.403 nan 8.150 nan 0.000 0.443 190 T N 0.124 114.750 114.554 0.119 0.000 2.857 190 T HA 0.082 4.431 4.350 -0.003 0.000 0.266 190 T C 2.192 176.961 174.700 0.116 0.000 1.048 190 T CA 1.291 63.466 62.100 0.125 0.000 1.139 190 T CB -0.348 68.602 68.868 0.136 0.000 0.874 190 T HN 0.573 nan 8.240 nan 0.000 0.455 191 A N 1.941 124.854 122.820 0.155 0.000 1.898 191 A HA -0.082 4.237 4.320 -0.003 0.000 0.216 191 A C 2.300 180.017 177.584 0.222 0.000 1.181 191 A CA 1.200 53.397 52.037 0.267 0.000 0.620 191 A CB -0.329 18.811 19.000 0.235 0.000 0.819 191 A HN 0.325 nan 8.150 nan 0.000 0.442 192 K N -0.514 119.969 120.400 0.138 0.000 2.097 192 K HA -0.107 4.211 4.320 -0.003 0.000 0.206 192 K C 2.235 178.899 176.600 0.107 0.000 1.049 192 K CA 1.169 57.520 56.287 0.107 0.000 0.933 192 K CB -0.238 32.309 32.500 0.077 0.000 0.717 192 K HN 0.403 nan 8.250 nan 0.000 0.442 193 R N 0.715 121.276 120.500 0.103 0.000 2.103 193 R HA -0.103 4.236 4.340 -0.003 0.000 0.242 193 R C 2.174 178.531 176.300 0.095 0.000 1.142 193 R CA 1.189 57.342 56.100 0.088 0.000 0.960 193 R CB -0.303 30.049 30.300 0.086 0.000 0.858 193 R HN 0.159 nan 8.270 nan 0.000 0.439 194 L N -0.634 120.665 121.223 0.126 0.000 2.599 194 L HA 0.084 4.422 4.340 -0.003 0.000 0.230 194 L C 1.053 178.059 176.870 0.226 0.000 1.141 194 L CA 0.518 55.445 54.840 0.145 0.000 0.877 194 L CB 0.338 42.439 42.059 0.069 0.000 1.009 194 L HN 0.555 nan 8.230 nan 0.000 0.447 195 G N -0.509 108.402 108.800 0.186 0.000 2.159 195 G HA2 -0.232 3.726 3.960 -0.003 0.000 0.227 195 G HA3 -0.232 3.726 3.960 -0.003 0.000 0.227 195 G C 0.363 175.336 174.900 0.122 0.000 0.986 195 G CA -0.066 45.117 45.100 0.139 0.000 0.651 195 G HN 0.467 nan 8.290 nan 0.000 0.523 196 A N -0.289 122.618 122.820 0.145 0.000 2.386 196 A HA 0.685 5.004 4.320 -0.003 0.000 0.248 196 A C 0.720 178.304 177.584 0.000 0.000 1.082 196 A CA 0.303 52.343 52.037 0.004 0.000 0.789 196 A CB 0.866 19.801 19.000 -0.108 0.000 1.025 196 A HN 1.177 nan 8.150 nan 0.000 0.490 197 V N 2.410 122.301 119.914 -0.039 0.000 2.432 197 V HA 0.311 4.429 4.120 -0.003 0.000 0.271 197 V C -0.052 176.016 176.094 -0.043 0.000 1.046 197 V CA -0.162 62.121 62.300 -0.028 0.000 0.945 197 V CB 0.866 32.670 31.823 -0.031 0.000 0.992 197 V HN 0.550 nan 8.190 nan 0.000 0.471 198 V N 6.569 126.470 119.914 -0.021 0.000 2.448 198 V HA 0.536 4.654 4.120 -0.003 0.000 0.295 198 V C -0.067 176.008 176.094 -0.032 0.000 1.025 198 V CA -0.532 61.754 62.300 -0.023 0.000 0.859 198 V CB 1.614 33.444 31.823 0.011 0.000 0.988 198 V HN 0.818 nan 8.190 nan 0.000 0.431 199 M N 3.732 123.293 119.600 -0.066 0.000 2.578 199 M HA 0.882 5.360 4.480 -0.003 0.000 0.321 199 M C -0.282 175.936 176.300 -0.138 0.000 1.182 199 M CA -0.101 55.137 55.300 -0.104 0.000 0.965 199 M CB 2.041 34.554 32.600 -0.144 0.000 1.694 199 M HN 0.863 nan 8.290 nan 0.000 0.461 200 A N 1.052 123.765 122.820 -0.178 0.000 2.587 200 A HA 0.886 5.205 4.320 -0.003 0.000 0.293 200 A C -1.094 176.224 177.584 -0.443 0.000 1.087 200 A CA -0.580 51.336 52.037 -0.203 0.000 0.692 200 A CB 1.837 20.837 19.000 -0.000 0.000 1.291 200 A HN 0.664 nan 8.150 nan 0.000 0.407 201 T N -0.107 114.201 114.554 -0.411 0.000 2.889 201 T HA 0.640 4.988 4.350 -0.003 0.000 0.315 201 T C -2.312 172.337 174.700 -0.084 0.000 1.291 201 T CA -0.318 61.465 62.100 -0.528 0.000 1.028 201 T CB 1.765 70.310 68.868 -0.539 0.000 1.235 201 T HN 0.881 nan 8.240 nan 0.000 0.491 202 D N 0.683 121.146 120.400 0.104 0.000 2.648 202 D HA 0.224 4.862 4.640 -0.003 0.000 0.244 202 D C 1.179 177.641 176.300 0.269 0.000 1.244 202 D CA -0.236 53.898 54.000 0.223 0.000 0.772 202 D CB 2.019 42.976 40.800 0.262 0.000 1.379 202 D HN 0.438 nan 8.370 nan 0.000 0.428 203 V N 0.299 120.326 119.914 0.188 0.000 2.951 203 V HA 0.271 4.390 4.120 -0.003 0.000 0.255 203 V C 0.917 177.059 176.094 0.081 0.000 1.088 203 V CA 0.586 62.955 62.300 0.114 0.000 1.109 203 V CB -0.430 31.368 31.823 -0.042 0.000 0.724 203 V HN 0.284 nan 8.190 nan 0.000 0.471 204 R N 0.547 121.100 120.500 0.090 0.000 2.308 204 R HA 0.617 4.955 4.340 -0.003 0.000 0.305 204 R C 1.435 177.754 176.300 0.030 0.000 1.053 204 R CA 0.330 56.456 56.100 0.044 0.000 0.957 204 R CB 1.389 31.708 30.300 0.031 0.000 1.022 204 R HN 0.351 nan 8.270 nan 0.000 0.461 205 A N 3.156 125.972 122.820 -0.007 0.000 1.933 205 A HA -0.185 4.133 4.320 -0.003 0.000 0.218 205 A C 2.067 179.573 177.584 -0.130 0.000 1.175 205 A CA 1.886 53.889 52.037 -0.056 0.000 0.628 205 A CB -0.449 18.527 19.000 -0.040 0.000 0.814 205 A HN 0.828 nan 8.150 nan 0.000 0.444 206 A N -1.231 121.535 122.820 -0.090 0.000 2.172 206 A HA -0.001 4.318 4.320 -0.003 0.000 0.216 206 A C 2.090 179.600 177.584 -0.124 0.000 1.154 206 A CA 1.884 53.862 52.037 -0.098 0.000 0.701 206 A CB -1.001 17.963 19.000 -0.060 0.000 0.789 206 A HN 0.416 nan 8.150 nan 0.000 0.465 207 T N -0.364 114.109 114.554 -0.135 0.000 2.867 207 T HA -0.123 4.225 4.350 -0.003 0.000 0.268 207 T C 1.913 176.428 174.700 -0.308 0.000 1.057 207 T CA 1.594 63.622 62.100 -0.120 0.000 1.136 207 T CB -0.130 68.760 68.868 0.037 0.000 0.874 207 T HN 0.666 nan 8.240 nan 0.000 0.466 208 K N 1.127 121.121 120.400 -0.677 0.000 2.020 208 K HA -0.201 4.117 4.320 -0.003 0.000 0.212 208 K C 2.318 178.707 176.600 -0.352 0.000 1.050 208 K CA 1.865 57.588 56.287 -0.939 0.000 0.929 208 K CB -0.113 31.848 32.500 -0.897 0.000 0.714 208 K HN 0.384 nan 8.250 nan 0.000 0.443 209 E N 0.128 120.190 120.200 -0.230 0.000 2.110 209 E HA -0.226 4.122 4.350 -0.003 0.000 0.193 209 E C 2.042 178.600 176.600 -0.070 0.000 0.988 209 E CA 1.238 57.568 56.400 -0.117 0.000 0.804 209 E CB 0.110 29.755 29.700 -0.093 0.000 0.745 209 E HN 0.415 nan 8.360 nan 0.000 0.458 210 Q N -0.153 119.606 119.800 -0.068 0.000 2.124 210 Q HA -0.139 4.199 4.340 -0.003 0.000 0.202 210 Q C 2.324 178.328 176.000 0.005 0.000 0.977 210 Q CA 1.515 57.305 55.803 -0.023 0.000 0.850 210 Q CB 0.103 28.834 28.738 -0.012 0.000 0.901 210 Q HN 0.224 nan 8.270 nan 0.000 0.429 211 V N 1.227 121.151 119.914 0.016 0.000 2.358 211 V HA -0.249 3.869 4.120 -0.003 0.000 0.246 211 V C 1.843 177.967 176.094 0.049 0.000 1.047 211 V CA 1.941 64.282 62.300 0.068 0.000 1.035 211 V CB -0.421 31.506 31.823 0.172 0.000 0.658 211 V HN 0.349 nan 8.190 nan 0.000 0.452 212 E N 0.078 120.292 120.200 0.024 0.000 2.150 212 E HA -0.144 4.205 4.350 -0.003 0.000 0.193 212 E C 2.344 178.953 176.600 0.014 0.000 0.985 212 E CA 1.360 57.772 56.400 0.020 0.000 0.814 212 E CB -0.167 29.534 29.700 0.001 0.000 0.752 212 E HN 0.527 nan 8.360 nan 0.000 0.466 213 S N 0.870 116.575 115.700 0.007 0.000 2.399 213 S HA -0.071 4.397 4.470 -0.003 0.000 0.231 213 S C 1.781 176.392 174.600 0.019 0.000 1.022 213 S CA 0.738 58.944 58.200 0.009 0.000 0.983 213 S CB -0.036 63.166 63.200 0.003 0.000 0.803 213 S HN 0.218 nan 8.310 nan 0.000 0.480 214 L N 0.587 121.826 121.223 0.027 0.000 2.591 214 L HA 0.228 4.566 4.340 -0.003 0.000 0.228 214 L C 1.660 178.552 176.870 0.037 0.000 1.133 214 L CA 0.358 55.219 54.840 0.035 0.000 0.880 214 L CB -0.523 41.563 42.059 0.044 0.000 1.033 214 L HN 0.486 nan 8.230 nan 0.000 0.450 215 G N 0.108 108.928 108.800 0.033 0.000 2.136 215 G HA2 -0.214 3.744 3.960 -0.003 0.000 0.242 215 G HA3 -0.214 3.744 3.960 -0.003 0.000 0.242 215 G C 0.476 175.396 174.900 0.034 0.000 0.989 215 G CA -0.103 45.016 45.100 0.031 0.000 0.682 215 G HN 0.512 nan 8.290 nan 0.000 0.522 216 G N -0.597 108.228 108.800 0.042 0.000 2.477 216 G HA2 0.584 4.542 3.960 -0.003 0.000 0.304 216 G HA3 0.584 4.542 3.960 -0.003 0.000 0.304 216 G C -0.157 174.776 174.900 0.055 0.000 1.175 216 G CA -0.612 44.514 45.100 0.043 0.000 0.907 216 G HN 0.327 nan 8.290 nan 0.000 0.509 217 K N 0.044 120.469 120.400 0.042 0.000 2.182 217 K HA 0.320 4.638 4.320 -0.003 0.000 0.262 217 K C -1.440 175.207 176.600 0.077 0.000 0.957 217 K CA -0.471 55.850 56.287 0.057 0.000 0.842 217 K CB 2.230 34.742 32.500 0.020 0.000 1.099 217 K HN 0.384 nan 8.250 nan 0.000 0.438 218 F N 3.416 123.345 119.950 -0.035 0.000 2.404 218 F HA 0.383 4.910 4.527 -0.001 0.000 0.339 218 F C -0.191 175.581 175.800 -0.046 0.000 1.105 218 F CA -0.806 57.170 58.000 -0.041 0.000 1.087 218 F CB 0.698 39.683 39.000 -0.024 0.000 1.143 218 F HN 0.367 nan 8.300 nan 0.000 0.491 219 I N 5.563 125.688 120.570 -0.741 0.000 2.282 219 I HA 0.127 4.295 4.170 -0.003 0.000 0.290 219 I C -0.140 175.665 176.117 -0.521 0.000 1.090 219 I CA -0.202 60.802 61.300 -0.494 0.000 1.231 219 I CB 0.488 38.223 38.000 -0.442 0.000 1.434 219 I HN 0.533 nan 8.210 nan 0.000 0.487 220 T N 5.431 119.950 114.554 -0.058 0.000 2.799 220 T HA 0.038 4.386 4.350 -0.003 0.000 0.296 220 T C 0.850 175.572 174.700 0.037 0.000 0.947 220 T CA -0.024 62.170 62.100 0.157 0.000 1.141 220 T CB 1.917 70.918 68.868 0.221 0.000 0.891 220 T HN 0.454 nan 8.240 nan 0.000 0.533 221 V N 2.574 122.530 119.914 0.069 0.000 3.048 221 V HA 0.083 4.201 4.120 -0.003 0.000 0.241 221 V C 1.517 177.690 176.094 0.131 0.000 1.129 221 V CA 1.618 63.941 62.300 0.037 0.000 1.128 221 V CB -0.299 31.490 31.823 -0.057 0.000 0.849 221 V HN 1.072 nan 8.190 nan 0.000 0.475 222 D N 0.482 121.011 120.400 0.215 0.000 4.597 222 D HA -0.385 4.254 4.640 -0.003 0.000 0.241 222 D C 1.022 177.453 176.300 0.219 0.000 0.587 222 D CA 2.734 56.849 54.000 0.193 0.000 1.574 222 D CB -1.222 39.653 40.800 0.125 0.000 0.966 222 D HN 0.652 nan 8.370 nan 0.000 0.383 223 D N -0.218 120.284 120.400 0.169 0.000 3.012 223 D HA -0.225 4.413 4.640 -0.003 0.000 0.222 223 D C 0.254 176.625 176.300 0.118 0.000 1.167 223 D CA 1.646 55.745 54.000 0.165 0.000 0.854 223 D CB -0.609 40.378 40.800 0.311 0.000 1.107 223 D HN 0.565 nan 8.370 nan 0.000 0.421 224 E N -3.452 116.802 120.200 0.090 0.000 3.649 224 E HA -0.361 3.988 4.350 -0.003 0.000 0.305 224 E C 1.155 177.783 176.600 0.047 0.000 0.760 224 E CA 1.395 57.831 56.400 0.059 0.000 1.038 224 E CB -1.688 28.039 29.700 0.044 0.000 1.531 224 E HN 0.641 nan 8.360 nan 0.000 0.459 225 A N -0.235 122.620 122.820 0.058 0.000 2.178 225 A HA 0.132 4.450 4.320 -0.003 0.000 0.211 225 A C 2.093 179.657 177.584 -0.034 0.000 1.157 225 A CA 0.645 52.679 52.037 -0.005 0.000 0.780 225 A CB -0.189 18.780 19.000 -0.051 0.000 0.828 225 A HN 0.223 nan 8.150 nan 0.000 0.476 226 M N -0.534 119.077 119.600 0.019 0.000 2.476 226 M HA -0.054 4.425 4.480 -0.003 0.000 0.262 226 M C 1.549 177.852 176.300 0.003 0.000 1.079 226 M CA 0.796 56.108 55.300 0.021 0.000 1.104 226 M CB -0.115 32.538 32.600 0.089 0.000 1.409 226 M HN 0.186 nan 8.290 nan 0.000 0.467 227 K N 0.095 120.497 120.400 0.003 0.000 2.103 227 K HA -0.030 4.288 4.320 -0.003 0.000 0.204 227 K C 1.560 178.151 176.600 -0.015 0.000 1.052 227 K CA 1.499 57.783 56.287 -0.006 0.000 0.945 227 K CB -0.709 31.791 32.500 -0.001 0.000 0.722 227 K HN 0.369 nan 8.250 nan 0.000 0.443 228 T N -2.172 112.370 114.554 -0.019 0.000 3.258 228 T HA 0.541 4.890 4.350 -0.003 0.000 0.259 228 T C 1.087 175.764 174.700 -0.037 0.000 0.963 228 T CA 0.044 62.130 62.100 -0.024 0.000 0.919 228 T CB 0.644 69.501 68.868 -0.018 0.000 1.110 228 T HN 0.044 nan 8.240 nan 0.000 0.550 229 A N 0.958 123.752 122.820 -0.043 0.000 1.942 229 A HA 0.353 4.671 4.320 -0.003 0.000 0.209 229 A C 0.970 178.539 177.584 -0.025 0.000 1.214 229 A CA -0.078 51.924 52.037 -0.059 0.000 0.686 229 A CB -0.020 18.932 19.000 -0.080 0.000 0.871 229 A HN 0.609 nan 8.150 nan 0.000 0.460 230 E N 0.914 121.103 120.200 -0.019 0.000 2.366 230 E HA 0.359 4.707 4.350 -0.003 0.000 0.266 230 E C 0.135 176.718 176.600 -0.028 0.000 1.051 230 E CA 0.174 56.563 56.400 -0.019 0.000 0.884 230 E CB 0.680 30.362 29.700 -0.030 0.000 1.006 230 E HN 0.494 nan 8.360 nan 0.000 0.417 231 T N 0.296 114.822 114.554 -0.047 0.000 2.889 231 T HA 0.524 4.873 4.350 -0.003 0.000 0.278 231 T C 1.054 175.677 174.700 -0.128 0.000 0.995 231 T CA -0.222 61.843 62.100 -0.059 0.000 0.966 231 T CB 1.264 70.133 68.868 0.003 0.000 1.237 231 T HN 0.448 nan 8.240 nan 0.000 0.591 232 A N -0.216 122.537 122.820 -0.112 0.000 2.067 232 A HA 0.247 4.565 4.320 -0.003 0.000 0.219 232 A C 2.253 179.705 177.584 -0.220 0.000 1.158 232 A CA 1.398 53.361 52.037 -0.122 0.000 0.661 232 A CB -1.466 17.495 19.000 -0.065 0.000 0.801 232 A HN 1.035 nan 8.150 nan 0.000 0.452 233 G N -1.921 106.619 108.800 -0.433 0.000 2.551 233 G HA2 0.322 4.280 3.960 -0.003 0.000 0.216 233 G HA3 0.322 4.280 3.960 -0.003 0.000 0.216 233 G C 1.226 175.679 174.900 -0.745 0.000 1.137 233 G CA 0.659 45.298 45.100 -0.768 0.000 0.798 233 G HN 1.613 nan 8.290 nan 0.000 0.536 234 G N -1.332 107.134 108.800 -0.557 0.000 2.175 234 G HA2 -0.242 3.716 3.960 -0.003 0.000 0.244 234 G HA3 -0.242 3.716 3.960 -0.003 0.000 0.244 234 G C 0.297 175.087 174.900 -0.183 0.000 0.982 234 G CA 0.446 45.374 45.100 -0.288 0.000 0.641 234 G HN 0.911 nan 8.290 nan 0.000 0.527 235 Y N -0.250 120.051 120.300 0.002 0.000 2.432 235 Y HA 0.869 5.418 4.550 -0.001 0.000 0.322 235 Y C 0.589 176.488 175.900 -0.000 0.000 1.246 235 Y CA -2.243 55.860 58.100 0.005 0.000 1.268 235 Y CB 0.191 38.654 38.460 0.006 0.000 1.276 235 Y HN 0.617 nan 8.280 nan 0.000 0.499 236 A N 1.875 124.836 122.820 0.236 0.000 2.287 236 A HA 0.550 4.868 4.320 -0.003 0.000 0.273 236 A C -0.022 177.626 177.584 0.108 0.000 1.091 236 A CA -0.776 51.336 52.037 0.124 0.000 0.817 236 A CB 0.495 19.540 19.000 0.076 0.000 1.069 236 A HN 0.685 nan 8.150 nan 0.000 0.492 237 K N 0.122 120.550 120.400 0.047 0.000 2.313 237 K HA 0.332 4.650 4.320 -0.003 0.000 0.235 237 K C -0.637 175.955 176.600 -0.013 0.000 1.035 237 K CA -0.548 55.750 56.287 0.018 0.000 0.868 237 K CB 1.255 33.766 32.500 0.017 0.000 1.232 237 K HN 0.809 nan 8.250 nan 0.000 0.459 238 E N 1.648 121.840 120.200 -0.013 0.000 2.351 238 E HA -0.023 4.325 4.350 -0.003 0.000 0.266 238 E C 0.920 177.498 176.600 -0.036 0.000 1.031 238 E CA 0.134 56.527 56.400 -0.012 0.000 0.911 238 E CB 0.419 30.119 29.700 -0.002 0.000 0.986 238 E HN 0.250 nan 8.360 nan 0.000 0.446 239 M N 1.695 121.263 119.600 -0.054 0.000 2.357 239 M HA 0.168 4.647 4.480 -0.003 0.000 0.266 239 M C 0.883 177.175 176.300 -0.013 0.000 1.095 239 M CA 0.865 56.082 55.300 -0.138 0.000 1.156 239 M CB -0.632 31.731 32.600 -0.394 0.000 1.365 239 M HN 0.705 nan 8.290 nan 0.000 0.447 240 G N 0.442 109.282 108.800 0.067 0.000 2.428 240 G HA2 -0.078 3.880 3.960 -0.003 0.000 0.681 240 G HA3 -0.078 3.880 3.960 -0.003 0.000 0.681 240 G C -0.024 174.956 174.900 0.133 0.000 1.340 240 G CA -0.099 45.055 45.100 0.090 0.000 0.915 240 G HN 0.194 nan 8.290 nan 0.000 0.645 241 E N -0.055 120.198 120.200 0.089 0.000 2.150 241 E HA -0.088 4.261 4.350 -0.003 0.000 0.193 241 E C 2.037 178.681 176.600 0.075 0.000 0.985 241 E CA 2.318 58.762 56.400 0.073 0.000 0.814 241 E CB -0.009 29.718 29.700 0.044 0.000 0.752 241 E HN 0.683 nan 8.360 nan 0.000 0.466 242 E N -1.115 119.138 120.200 0.088 0.000 2.072 242 E HA -0.154 4.194 4.350 -0.003 0.000 0.190 242 E C 1.871 178.528 176.600 0.095 0.000 0.982 242 E CA 0.971 57.416 56.400 0.075 0.000 0.803 242 E CB -0.394 29.350 29.700 0.072 0.000 0.755 242 E HN 0.383 nan 8.360 nan 0.000 0.453 243 F N 1.668 121.627 119.950 0.015 0.000 2.113 243 F HA -0.087 4.438 4.527 -0.003 0.000 0.297 243 F C 2.468 178.280 175.800 0.020 0.000 1.103 243 F CA 1.800 59.811 58.000 0.019 0.000 1.248 243 F CB -0.264 38.750 39.000 0.024 0.000 0.999 243 F HN -0.117 nan 8.300 nan 0.000 0.475 244 R N 0.860 121.432 120.500 0.120 0.000 2.140 244 R HA -0.246 4.093 4.340 -0.003 0.000 0.250 244 R C 2.258 178.486 176.300 -0.120 0.000 1.150 244 R CA 2.227 58.330 56.100 0.006 0.000 0.966 244 R CB -0.345 30.014 30.300 0.097 0.000 0.869 244 R HN 0.338 nan 8.270 nan 0.000 0.445 245 K N -0.054 120.296 120.400 -0.082 0.000 2.057 245 K HA -0.091 4.227 4.320 -0.003 0.000 0.206 245 K C 2.148 178.665 176.600 -0.138 0.000 1.050 245 K CA 1.235 57.471 56.287 -0.084 0.000 0.935 245 K CB 0.018 32.493 32.500 -0.042 0.000 0.715 245 K HN 0.149 nan 8.250 nan 0.000 0.439 246 K N 0.926 121.209 120.400 -0.195 0.000 2.097 246 K HA -0.208 4.110 4.320 -0.003 0.000 0.206 246 K C 2.162 178.572 176.600 -0.317 0.000 1.049 246 K CA 1.235 57.388 56.287 -0.224 0.000 0.933 246 K CB -0.103 32.270 32.500 -0.211 0.000 0.717 246 K HN 0.302 nan 8.250 nan 0.000 0.442 247 Q N 0.563 120.049 119.800 -0.524 0.000 2.046 247 Q HA -0.098 4.240 4.340 -0.003 0.000 0.200 247 Q C 2.020 177.898 176.000 -0.203 0.000 0.975 247 Q CA 1.417 56.946 55.803 -0.457 0.000 0.836 247 Q CB -0.061 28.310 28.738 -0.612 0.000 0.896 247 Q HN 0.288 nan 8.270 nan 0.000 0.428 248 A N 0.344 123.076 122.820 -0.147 0.000 1.972 248 A HA -0.203 4.115 4.320 -0.003 0.000 0.219 248 A C 1.834 179.381 177.584 -0.061 0.000 1.169 248 A CA 1.701 53.700 52.037 -0.064 0.000 0.635 248 A CB -0.478 18.491 19.000 -0.051 0.000 0.810 248 A HN 0.448 nan 8.150 nan 0.000 0.446 249 E N 0.061 120.211 120.200 -0.083 0.000 2.072 249 E HA 0.038 4.386 4.350 -0.003 0.000 0.190 249 E C 2.087 178.645 176.600 -0.070 0.000 0.982 249 E CA 1.340 57.699 56.400 -0.068 0.000 0.803 249 E CB -0.420 29.241 29.700 -0.066 0.000 0.755 249 E HN 0.454 nan 8.360 nan 0.000 0.453 250 A N 0.021 122.785 122.820 -0.094 0.000 1.877 250 A HA -0.132 4.187 4.320 -0.003 0.000 0.216 250 A C 2.484 180.010 177.584 -0.097 0.000 1.186 250 A CA 1.569 53.548 52.037 -0.097 0.000 0.620 250 A CB -0.865 18.062 19.000 -0.121 0.000 0.822 250 A HN 0.187 nan 8.150 nan 0.000 0.443 251 V N -0.347 119.508 119.914 -0.098 0.000 2.392 251 V HA -0.247 3.871 4.120 -0.003 0.000 0.249 251 V C 2.490 178.560 176.094 -0.039 0.000 1.059 251 V CA 1.984 64.235 62.300 -0.081 0.000 1.051 251 V CB -0.697 31.130 31.823 0.008 0.000 0.658 251 V HN 0.571 nan 8.190 nan 0.000 0.455 252 L N 0.011 121.217 121.223 -0.028 0.000 2.191 252 L HA -0.159 4.179 4.340 -0.003 0.000 0.212 252 L C 2.384 179.238 176.870 -0.027 0.000 1.103 252 L CA 1.843 56.672 54.840 -0.018 0.000 0.769 252 L CB -0.559 41.485 42.059 -0.025 0.000 0.908 252 L HN 0.295 nan 8.230 nan 0.000 0.438 253 K N -1.062 119.315 120.400 -0.039 0.000 2.148 253 K HA -0.094 4.225 4.320 -0.003 0.000 0.204 253 K C 1.744 178.320 176.600 -0.040 0.000 1.050 253 K CA 1.073 57.337 56.287 -0.038 0.000 0.942 253 K CB -0.077 32.397 32.500 -0.042 0.000 0.724 253 K HN 0.297 nan 8.250 nan 0.000 0.446 254 E N 0.805 120.974 120.200 -0.052 0.000 2.190 254 E HA -0.047 4.302 4.350 -0.003 0.000 0.191 254 E C 1.957 178.535 176.600 -0.038 0.000 0.978 254 E CA 0.348 56.714 56.400 -0.056 0.000 0.839 254 E CB -0.064 29.582 29.700 -0.090 0.000 0.787 254 E HN 0.096 nan 8.360 nan 0.000 0.473 255 L N 1.525 122.737 121.223 -0.017 0.000 2.141 255 L HA -0.124 4.214 4.340 -0.003 0.000 0.209 255 L C 2.338 179.210 176.870 0.003 0.000 1.094 255 L CA 1.122 55.974 54.840 0.020 0.000 0.763 255 L CB -0.513 41.590 42.059 0.073 0.000 0.908 255 L HN 0.019 nan 8.230 nan 0.000 0.437 256 V N -2.887 117.022 119.914 -0.009 0.000 2.407 256 V HA -0.219 3.899 4.120 -0.003 0.000 0.248 256 V C 2.066 178.153 176.094 -0.011 0.000 1.055 256 V CA 1.836 64.129 62.300 -0.012 0.000 1.049 256 V CB -1.085 30.729 31.823 -0.016 0.000 0.662 256 V HN 0.473 nan 8.190 nan 0.000 0.455 257 K N 0.462 120.852 120.400 -0.017 0.000 2.404 257 K HA 0.194 4.512 4.320 -0.003 0.000 0.194 257 K C 0.453 177.037 176.600 -0.025 0.000 1.023 257 K CA 0.123 56.399 56.287 -0.017 0.000 1.094 257 K CB 0.117 32.604 32.500 -0.022 0.000 0.841 257 K HN 0.479 nan 8.250 nan 0.000 0.523 258 T N 1.511 116.047 114.554 -0.030 0.000 2.856 258 T HA 0.088 4.436 4.350 -0.003 0.000 0.292 258 T C 0.468 175.124 174.700 -0.074 0.000 0.980 258 T CA -0.387 61.681 62.100 -0.054 0.000 1.091 258 T CB 1.416 70.264 68.868 -0.033 0.000 0.936 258 T HN 0.053 nan 8.240 nan 0.000 0.503 259 D N 1.128 121.438 120.400 -0.149 0.000 2.369 259 D HA 0.109 4.747 4.640 -0.003 0.000 0.231 259 D C 0.386 176.416 176.300 -0.449 0.000 0.967 259 D CA 0.674 54.517 54.000 -0.261 0.000 0.905 259 D CB 0.550 41.182 40.800 -0.281 0.000 1.044 259 D HN 0.310 nan 8.370 nan 0.000 0.487 260 I N 1.277 121.603 120.570 -0.407 0.000 2.418 260 I HA 0.436 4.605 4.170 -0.003 0.000 0.287 260 I C -0.305 175.745 176.117 -0.111 0.000 1.008 260 I CA -1.091 60.031 61.300 -0.297 0.000 1.104 260 I CB 1.323 39.145 38.000 -0.296 0.000 1.264 260 I HN -0.231 nan 8.210 nan 0.000 0.438 261 A N 7.944 130.742 122.820 -0.037 0.000 2.271 261 A HA 0.821 5.139 4.320 -0.003 0.000 0.317 261 A C -0.453 177.174 177.584 0.072 0.000 1.245 261 A CA -0.432 51.655 52.037 0.082 0.000 0.857 261 A CB 0.576 19.633 19.000 0.096 0.000 1.175 261 A HN 0.646 nan 8.150 nan 0.000 0.512 262 I N 2.829 123.482 120.570 0.138 0.000 2.362 262 I HA 0.377 4.545 4.170 -0.003 0.000 0.289 262 I C 0.265 176.486 176.117 0.174 0.000 0.994 262 I CA -0.264 61.103 61.300 0.111 0.000 1.158 262 I CB 2.213 40.269 38.000 0.093 0.000 1.315 262 I HN 0.690 nan 8.210 nan 0.000 0.451 263 T N 0.501 115.105 114.554 0.084 0.000 2.792 263 T HA 0.475 4.823 4.350 -0.003 0.000 0.280 263 T C 0.341 175.083 174.700 0.069 0.000 0.990 263 T CA -0.472 61.672 62.100 0.074 0.000 0.960 263 T CB 1.567 70.370 68.868 -0.108 0.000 0.939 263 T HN 0.721 nan 8.240 nan 0.000 0.439 264 T N -1.072 113.543 114.554 0.102 0.000 3.262 264 T HA 0.523 4.871 4.350 -0.003 0.000 0.300 264 T C 0.601 175.350 174.700 0.082 0.000 0.959 264 T CA -0.059 62.091 62.100 0.084 0.000 0.936 264 T CB -0.101 68.822 68.868 0.091 0.000 1.169 264 T HN 0.993 nan 8.240 nan 0.000 0.532 265 A N 1.878 124.751 122.820 0.087 0.000 2.409 265 A HA 0.692 5.010 4.320 -0.003 0.000 0.267 265 A C -0.568 177.053 177.584 0.061 0.000 1.127 265 A CA -0.254 51.837 52.037 0.089 0.000 0.795 265 A CB 0.073 19.139 19.000 0.110 0.000 1.061 265 A HN 0.431 nan 8.150 nan 0.000 0.502 266 L N 2.502 123.761 121.223 0.060 0.000 2.370 266 L HA 0.650 4.988 4.340 -0.003 0.000 0.266 266 L C -0.459 176.430 176.870 0.032 0.000 1.002 266 L CA -0.202 54.663 54.840 0.041 0.000 0.818 266 L CB 1.903 43.987 42.059 0.041 0.000 1.325 266 L HN 0.635 nan 8.230 nan 0.000 0.418 267 I N 3.397 123.969 120.570 0.003 0.000 2.468 267 I HA 0.315 4.483 4.170 -0.003 0.000 0.284 267 I C -2.252 173.815 176.117 -0.084 0.000 1.038 267 I CA -1.713 59.570 61.300 -0.029 0.000 1.083 267 I CB 1.963 39.952 38.000 -0.017 0.000 1.223 267 I HN 0.363 nan 8.210 nan 0.000 0.443 268 P HA 0.012 nan 4.420 nan 0.000 0.260 268 P C 0.965 178.164 177.300 -0.169 0.000 1.172 268 P CA 0.928 63.893 63.100 -0.225 0.000 0.760 268 P CB 0.469 31.867 31.700 -0.504 0.000 0.773 269 G N 1.321 110.056 108.800 -0.108 0.000 2.168 269 G HA2 -0.227 3.732 3.960 -0.003 0.000 0.263 269 G HA3 -0.227 3.732 3.960 -0.003 0.000 0.263 269 G C 0.108 174.977 174.900 -0.052 0.000 0.977 269 G CA 0.141 45.197 45.100 -0.074 0.000 0.659 269 G HN 0.533 nan 8.290 nan 0.000 0.533 270 K N -0.200 120.171 120.400 -0.049 0.000 2.480 270 K HA 0.585 4.903 4.320 -0.003 0.000 0.258 270 K C -2.654 173.934 176.600 -0.020 0.000 0.990 270 K CA -1.942 54.326 56.287 -0.032 0.000 0.857 270 K CB 1.386 33.867 32.500 -0.032 0.000 1.384 270 K HN -0.025 nan 8.250 nan 0.000 0.446 271 P HA 0.110 nan 4.420 nan 0.000 0.270 271 P C -0.854 176.444 177.300 -0.003 0.000 1.223 271 P CA -0.307 62.789 63.100 -0.007 0.000 0.785 271 P CB 0.350 32.047 31.700 -0.005 0.000 0.923 272 A N 3.113 125.933 122.820 -0.001 0.000 2.440 272 A HA 0.414 4.733 4.320 -0.003 0.000 0.251 272 A C -1.988 175.601 177.584 0.009 0.000 1.089 272 A CA -1.105 50.935 52.037 0.005 0.000 0.779 272 A CB -0.976 18.026 19.000 0.003 0.000 1.022 272 A HN 0.420 nan 8.150 nan 0.000 0.492 273 P HA 0.188 nan 4.420 nan 0.000 0.271 273 P C -0.569 176.742 177.300 0.018 0.000 1.216 273 P CA -0.086 63.033 63.100 0.033 0.000 0.776 273 P CB 0.796 32.533 31.700 0.062 0.000 0.881 274 V N 5.074 124.996 119.914 0.012 0.000 2.405 274 V HA 0.056 4.174 4.120 -0.003 0.000 0.264 274 V C 1.602 177.684 176.094 -0.020 0.000 1.048 274 V CA 0.272 62.561 62.300 -0.017 0.000 0.966 274 V CB 0.121 31.934 31.823 -0.016 0.000 1.015 274 V HN 0.475 nan 8.190 nan 0.000 0.477 275 L N 5.250 126.424 121.223 -0.082 0.000 2.537 275 L HA 0.440 4.779 4.340 -0.003 0.000 0.224 275 L C 0.340 177.081 176.870 -0.215 0.000 1.065 275 L CA 0.553 55.329 54.840 -0.106 0.000 0.860 275 L CB 0.324 42.292 42.059 -0.151 0.000 1.086 275 L HN 0.437 nan 8.230 nan 0.000 0.482 276 I N 0.867 121.278 120.570 -0.266 0.000 2.493 276 I HA 0.176 4.345 4.170 -0.003 0.000 0.279 276 I C 0.217 176.254 176.117 -0.134 0.000 1.045 276 I CA -0.389 60.772 61.300 -0.232 0.000 1.106 276 I CB 1.652 39.447 38.000 -0.342 0.000 1.216 276 I HN 0.021 nan 8.210 nan 0.000 0.459 277 T N -0.134 114.368 114.554 -0.087 0.000 2.788 277 T HA 0.138 4.487 4.350 -0.003 0.000 0.287 277 T C 1.022 175.690 174.700 -0.054 0.000 1.007 277 T CA -0.378 61.687 62.100 -0.059 0.000 1.005 277 T CB 1.751 70.593 68.868 -0.043 0.000 1.012 277 T HN 0.688 nan 8.240 nan 0.000 0.530 278 E N -0.168 120.014 120.200 -0.031 0.000 2.204 278 E HA -0.206 4.142 4.350 -0.003 0.000 0.195 278 E C 1.947 178.502 176.600 -0.075 0.000 0.990 278 E CA 1.154 57.547 56.400 -0.011 0.000 0.821 278 E CB -0.026 29.698 29.700 0.041 0.000 0.750 278 E HN 0.856 nan 8.360 nan 0.000 0.477 279 E N -0.017 120.140 120.200 -0.073 0.000 2.072 279 E HA -0.197 4.151 4.350 -0.003 0.000 0.191 279 E C 2.028 178.560 176.600 -0.113 0.000 0.985 279 E CA 1.220 57.561 56.400 -0.098 0.000 0.801 279 E CB 0.005 29.668 29.700 -0.063 0.000 0.750 279 E HN 0.355 nan 8.360 nan 0.000 0.452 280 M N 0.021 119.570 119.600 -0.085 0.000 2.229 280 M HA -0.122 4.356 4.480 -0.003 0.000 0.264 280 M C 2.268 178.518 176.300 -0.083 0.000 1.063 280 M CA 0.731 55.987 55.300 -0.072 0.000 1.114 280 M CB 0.068 32.635 32.600 -0.056 0.000 1.387 280 M HN 0.043 nan 8.290 nan 0.000 0.420 281 V N 0.281 120.139 119.914 -0.094 0.000 2.407 281 V HA -0.232 3.886 4.120 -0.003 0.000 0.248 281 V C 2.262 178.274 176.094 -0.136 0.000 1.055 281 V CA 2.236 64.490 62.300 -0.076 0.000 1.049 281 V CB -1.240 30.577 31.823 -0.011 0.000 0.662 281 V HN 0.508 nan 8.190 nan 0.000 0.455 282 T N -0.490 113.885 114.554 -0.300 0.000 2.881 282 T HA -0.184 4.165 4.350 -0.003 0.000 0.270 282 T C 1.749 176.350 174.700 -0.165 0.000 1.068 282 T CA 1.153 63.018 62.100 -0.391 0.000 1.131 282 T CB -0.225 68.352 68.868 -0.485 0.000 0.871 282 T HN 0.356 nan 8.240 nan 0.000 0.479 283 K N 0.198 120.530 120.400 -0.112 0.000 2.459 283 K HA 0.287 4.605 4.320 -0.003 0.000 0.193 283 K C 0.638 177.216 176.600 -0.037 0.000 1.030 283 K CA 0.168 56.417 56.287 -0.063 0.000 1.026 283 K CB -0.066 32.402 32.500 -0.052 0.000 0.809 283 K HN 0.415 nan 8.250 nan 0.000 0.504 284 M N 0.775 120.355 119.600 -0.033 0.000 2.247 284 M HA 0.160 4.638 4.480 -0.003 0.000 0.326 284 M C -0.079 176.225 176.300 0.008 0.000 1.134 284 M CA -0.338 54.956 55.300 -0.010 0.000 1.136 284 M CB 0.810 33.406 32.600 -0.007 0.000 1.454 284 M HN -0.201 nan 8.290 nan 0.000 0.467 285 K N 2.226 122.637 120.400 0.017 0.000 2.326 285 K HA 0.210 4.528 4.320 -0.003 0.000 0.275 285 K C -2.288 174.343 176.600 0.051 0.000 1.018 285 K CA -1.173 55.134 56.287 0.033 0.000 0.962 285 K CB -0.100 32.426 32.500 0.042 0.000 0.953 285 K HN 0.298 nan 8.250 nan 0.000 0.475 286 P HA 0.017 nan 4.420 nan 0.000 0.271 286 P C 0.427 177.779 177.300 0.085 0.000 1.216 286 P CA 0.243 63.380 63.100 0.061 0.000 0.771 286 P CB 1.077 32.803 31.700 0.045 0.000 0.864 287 G N 1.591 110.454 108.800 0.104 0.000 2.213 287 G HA2 -0.214 3.744 3.960 -0.003 0.000 0.236 287 G HA3 -0.214 3.744 3.960 -0.003 0.000 0.236 287 G C 0.399 175.462 174.900 0.272 0.000 0.991 287 G CA -0.017 45.185 45.100 0.170 0.000 0.629 287 G HN 0.602 nan 8.290 nan 0.000 0.517 288 S N -0.596 115.197 115.700 0.156 0.000 2.584 288 S HA 0.528 4.996 4.470 -0.003 0.000 0.270 288 S C 0.300 174.910 174.600 0.016 0.000 1.346 288 S CA 0.332 58.563 58.200 0.052 0.000 1.018 288 S CB 1.937 65.143 63.200 0.010 0.000 0.899 288 S HN 0.929 nan 8.310 nan 0.000 0.542 289 V N 2.908 122.772 119.914 -0.084 0.000 2.577 289 V HA 0.448 4.566 4.120 -0.003 0.000 0.303 289 V C -0.547 175.508 176.094 -0.064 0.000 1.042 289 V CA -0.540 61.728 62.300 -0.053 0.000 0.872 289 V CB 1.537 33.326 31.823 -0.056 0.000 0.998 289 V HN 0.713 nan 8.190 nan 0.000 0.423 290 I N 5.333 125.879 120.570 -0.041 0.000 2.354 290 I HA 0.462 4.630 4.170 -0.003 0.000 0.292 290 I C -0.669 175.425 176.117 -0.038 0.000 0.989 290 I CA -0.521 60.750 61.300 -0.048 0.000 1.188 290 I CB 1.592 39.551 38.000 -0.069 0.000 1.342 290 I HN 0.345 nan 8.210 nan 0.000 0.457 291 I N 5.029 125.586 120.570 -0.022 0.000 2.328 291 I HA 0.200 4.368 4.170 -0.003 0.000 0.287 291 I C -0.390 175.718 176.117 -0.015 0.000 1.012 291 I CA -0.147 61.147 61.300 -0.011 0.000 1.195 291 I CB 1.148 39.160 38.000 0.021 0.000 1.350 291 I HN 0.523 nan 8.210 nan 0.000 0.464 292 D N 7.142 127.522 120.400 -0.032 0.000 2.485 292 D HA 0.264 4.902 4.640 -0.003 0.000 0.221 292 D C 0.986 177.281 176.300 -0.009 0.000 1.112 292 D CA -0.244 53.736 54.000 -0.033 0.000 0.911 292 D CB 0.880 41.648 40.800 -0.053 0.000 1.019 292 D HN 0.419 nan 8.370 nan 0.000 0.516 293 L N 1.876 123.106 121.223 0.013 0.000 2.478 293 L HA 0.072 4.410 4.340 -0.003 0.000 0.223 293 L C 1.830 178.714 176.870 0.023 0.000 1.140 293 L CA 0.361 55.218 54.840 0.028 0.000 0.842 293 L CB -0.019 42.066 42.059 0.045 0.000 0.953 293 L HN 0.340 nan 8.230 nan 0.000 0.452 294 A N -0.686 122.142 122.820 0.014 0.000 2.370 294 A HA 0.080 4.398 4.320 -0.003 0.000 0.238 294 A C 2.003 179.587 177.584 0.000 0.000 1.289 294 A CA 0.113 52.157 52.037 0.012 0.000 0.885 294 A CB -0.209 18.798 19.000 0.012 0.000 0.961 294 A HN 0.141 nan 8.150 nan 0.000 0.499 295 V N 0.111 120.022 119.914 -0.005 0.000 2.407 295 V HA -0.241 3.878 4.120 -0.003 0.000 0.248 295 V C 1.993 178.082 176.094 -0.009 0.000 1.055 295 V CA 2.670 64.963 62.300 -0.013 0.000 1.049 295 V CB -0.328 31.483 31.823 -0.019 0.000 0.662 295 V HN 0.747 nan 8.190 nan 0.000 0.455 296 E N -0.116 120.083 120.200 -0.003 0.000 2.482 296 E HA 0.118 4.466 4.350 -0.003 0.000 0.196 296 E C 1.455 178.053 176.600 -0.002 0.000 1.047 296 E CA 0.679 57.077 56.400 -0.004 0.000 0.869 296 E CB -0.077 29.620 29.700 -0.004 0.000 0.836 296 E HN 0.636 nan 8.360 nan 0.000 0.520 297 A N -0.161 122.659 122.820 0.000 0.000 2.610 297 A HA 0.532 4.850 4.320 -0.003 0.000 0.286 297 A C 1.225 178.806 177.584 -0.004 0.000 1.306 297 A CA 0.377 52.414 52.037 -0.000 0.000 0.942 297 A CB -0.042 18.961 19.000 0.005 0.000 1.112 297 A HN 0.261 nan 8.150 nan 0.000 0.527 298 G N -1.221 107.574 108.800 -0.008 0.000 2.424 298 G HA2 0.315 4.273 3.960 -0.003 0.000 0.207 298 G HA3 0.315 4.273 3.960 -0.003 0.000 0.207 298 G C 1.282 176.172 174.900 -0.016 0.000 1.061 298 G CA 0.458 45.552 45.100 -0.011 0.000 0.657 298 G HN 2.536 nan 8.290 nan 0.000 0.508 299 G N -0.539 108.252 108.800 -0.016 0.000 2.788 299 G HA2 0.122 4.081 3.960 -0.003 0.000 0.686 299 G HA3 0.122 4.081 3.960 -0.003 0.000 0.686 299 G C 0.022 174.902 174.900 -0.034 0.000 1.147 299 G CA 0.469 45.554 45.100 -0.026 0.000 0.755 299 G HN 1.072 nan 8.290 nan 0.000 0.634 300 N N -0.910 117.760 118.700 -0.050 0.000 2.463 300 N HA 0.203 4.941 4.740 -0.003 0.000 0.181 300 N C 0.587 176.027 175.510 -0.118 0.000 1.078 300 N CA 0.959 53.962 53.050 -0.078 0.000 0.902 300 N CB 0.555 38.981 38.487 -0.101 0.000 0.970 300 N HN 0.677 nan 8.380 nan 0.000 0.451 301 C N 0.917 120.157 119.300 -0.100 0.000 2.396 301 C HA 0.392 4.850 4.460 -0.003 0.000 0.321 301 C C -1.582 173.372 174.990 -0.060 0.000 1.233 301 C CA -1.976 56.984 59.018 -0.097 0.000 1.440 301 C CB 1.341 29.014 27.740 -0.112 0.000 2.110 301 C HN 0.219 nan 8.230 nan 0.000 0.473 302 P HA -0.023 nan 4.420 nan 0.000 0.229 302 P C 1.225 178.510 177.300 -0.026 0.000 1.160 302 P CA 1.121 64.203 63.100 -0.030 0.000 0.777 302 P CB 0.119 31.805 31.700 -0.023 0.000 0.814 303 L N -0.128 121.080 121.223 -0.026 0.000 2.478 303 L HA 0.008 4.347 4.340 -0.003 0.000 0.223 303 L C 1.260 178.112 176.870 -0.031 0.000 1.140 303 L CA 0.240 55.068 54.840 -0.021 0.000 0.842 303 L CB -0.623 41.432 42.059 -0.008 0.000 0.953 303 L HN 0.033 nan 8.230 nan 0.000 0.452 304 S N 0.072 115.748 115.700 -0.039 0.000 2.564 304 S HA 0.277 4.745 4.470 -0.003 0.000 0.278 304 S C -0.202 174.375 174.600 -0.039 0.000 1.333 304 S CA -0.574 57.598 58.200 -0.046 0.000 1.048 304 S CB 1.257 64.425 63.200 -0.052 0.000 0.900 304 S HN 0.183 nan 8.310 nan 0.000 0.505 305 E N 2.297 122.471 120.200 -0.043 0.000 2.246 305 E HA 0.363 4.711 4.350 -0.003 0.000 0.266 305 E C -2.793 173.786 176.600 -0.036 0.000 0.880 305 E CA -2.600 53.780 56.400 -0.034 0.000 0.762 305 E CB 1.804 31.487 29.700 -0.029 0.000 1.180 305 E HN 0.480 nan 8.360 nan 0.000 0.416 306 P HA -0.031 nan 4.420 nan 0.000 0.263 306 P C 0.724 178.018 177.300 -0.009 0.000 1.195 306 P CA 0.777 63.867 63.100 -0.017 0.000 0.762 306 P CB 0.587 32.280 31.700 -0.011 0.000 0.799 307 G N 2.141 110.943 108.800 0.003 0.000 2.179 307 G HA2 -0.229 3.730 3.960 -0.003 0.000 0.260 307 G HA3 -0.229 3.730 3.960 -0.003 0.000 0.260 307 G C 0.042 174.953 174.900 0.019 0.000 0.977 307 G CA 0.071 45.193 45.100 0.036 0.000 0.641 307 G HN 0.592 nan 8.290 nan 0.000 0.533 308 K N -0.664 119.714 120.400 -0.036 0.000 2.400 308 K HA 0.740 5.058 4.320 -0.003 0.000 0.246 308 K C -0.560 175.972 176.600 -0.113 0.000 0.995 308 K CA -1.064 55.194 56.287 -0.049 0.000 0.840 308 K CB 2.133 34.615 32.500 -0.030 0.000 1.293 308 K HN 0.107 nan 8.250 nan 0.000 0.445 309 I N 1.925 122.446 120.570 -0.082 0.000 2.339 309 I HA 0.227 4.396 4.170 -0.003 0.000 0.290 309 I C -0.584 175.508 176.117 -0.043 0.000 0.994 309 I CA -1.015 60.236 61.300 -0.081 0.000 1.191 309 I CB 1.703 39.675 38.000 -0.047 0.000 1.343 309 I HN 0.111 nan 8.210 nan 0.000 0.458 310 V N 7.324 127.211 119.914 -0.045 0.000 2.483 310 V HA 0.393 4.511 4.120 -0.003 0.000 0.295 310 V C -0.069 176.010 176.094 -0.025 0.000 1.035 310 V CA -0.650 61.629 62.300 -0.034 0.000 0.896 310 V CB 2.086 33.887 31.823 -0.037 0.000 0.986 310 V HN 0.383 nan 8.190 nan 0.000 0.447 311 V N 5.520 125.418 119.914 -0.026 0.000 2.378 311 V HA 0.581 4.699 4.120 -0.003 0.000 0.288 311 V C -0.185 175.879 176.094 -0.051 0.000 1.016 311 V CA -0.716 61.571 62.300 -0.023 0.000 0.840 311 V CB 1.292 33.107 31.823 -0.013 0.000 0.994 311 V HN 0.872 nan 8.190 nan 0.000 0.431 312 K N 2.976 123.343 120.400 -0.054 0.000 2.525 312 K HA 0.515 4.833 4.320 -0.003 0.000 0.254 312 K C -0.439 176.111 176.600 -0.082 0.000 0.934 312 K CA -0.960 55.235 56.287 -0.154 0.000 0.802 312 K CB 1.661 34.045 32.500 -0.194 0.000 1.295 312 K HN 0.778 nan 8.250 nan 0.000 0.433 313 H N 0.119 119.185 119.070 -0.006 0.000 2.862 313 H HA -0.184 4.370 4.556 -0.003 0.000 0.290 313 H C 0.749 176.077 175.328 0.001 0.000 1.211 313 H CA 1.278 57.324 56.048 -0.004 0.000 1.140 313 H CB -1.386 28.371 29.762 -0.008 0.000 1.341 313 H HN 1.209 nan 8.280 nan 0.000 0.392 314 G N -1.003 107.836 108.800 0.064 0.000 2.153 314 G HA2 -0.267 3.691 3.960 -0.003 0.000 0.252 314 G HA3 -0.267 3.691 3.960 -0.003 0.000 0.252 314 G C 0.178 175.115 174.900 0.061 0.000 0.994 314 G CA 0.396 45.528 45.100 0.054 0.000 0.698 314 G HN 0.515 nan 8.290 nan 0.000 0.521 315 V N 0.110 120.061 119.914 0.062 0.000 2.540 315 V HA 0.463 4.581 4.120 -0.003 0.000 0.302 315 V C 0.307 176.421 176.094 0.033 0.000 1.035 315 V CA -1.054 61.278 62.300 0.053 0.000 0.873 315 V CB 1.905 33.761 31.823 0.055 0.000 0.992 315 V HN 0.286 nan 8.190 nan 0.000 0.428 316 K N 4.771 125.191 120.400 0.033 0.000 2.285 316 K HA 0.563 4.881 4.320 -0.003 0.000 0.286 316 K C -1.076 175.523 176.600 -0.003 0.000 1.072 316 K CA -0.244 56.055 56.287 0.020 0.000 0.913 316 K CB 0.916 33.441 32.500 0.043 0.000 1.067 316 K HN 0.463 nan 8.250 nan 0.000 0.479 317 I N 3.368 123.926 120.570 -0.020 0.000 2.330 317 I HA 0.153 4.322 4.170 -0.003 0.000 0.289 317 I C -0.465 175.611 176.117 -0.067 0.000 1.001 317 I CA -0.726 60.550 61.300 -0.041 0.000 1.193 317 I CB 1.500 39.476 38.000 -0.040 0.000 1.345 317 I HN 0.183 nan 8.210 nan 0.000 0.461 318 V N 5.017 124.879 119.914 -0.086 0.000 2.435 318 V HA 0.745 4.864 4.120 -0.003 0.000 0.290 318 V C 0.717 176.704 176.094 -0.178 0.000 1.030 318 V CA -0.403 61.797 62.300 -0.167 0.000 0.881 318 V CB 1.545 33.278 31.823 -0.150 0.000 0.983 318 V HN 0.910 nan 8.190 nan 0.000 0.445 319 G N 2.524 111.174 108.800 -0.251 0.000 4.849 319 G HA2 0.218 4.176 3.960 -0.003 0.000 0.247 319 G HA3 0.218 4.176 3.960 -0.003 0.000 0.247 319 G C -0.103 174.726 174.900 -0.118 0.000 1.128 319 G CA -0.454 44.562 45.100 -0.142 0.000 0.864 319 G HN 0.662 nan 8.290 nan 0.000 0.567 320 H N 1.419 120.483 119.070 -0.011 0.000 2.948 320 H HA 0.114 4.668 4.556 -0.003 0.000 0.351 320 H C 1.064 176.381 175.328 -0.018 0.000 1.079 320 H CA 1.041 57.079 56.048 -0.017 0.000 1.407 320 H CB 0.970 30.720 29.762 -0.021 0.000 1.373 320 H HN 0.405 nan 8.280 nan 0.000 0.605 321 T N -0.184 114.441 114.554 0.118 0.000 2.922 321 T HA 0.089 4.438 4.350 -0.003 0.000 0.285 321 T C 0.697 175.412 174.700 0.025 0.000 1.005 321 T CA -0.954 61.173 62.100 0.045 0.000 1.061 321 T CB 0.851 69.730 68.868 0.018 0.000 1.007 321 T HN 0.650 nan 8.240 nan 0.000 0.502 322 N N 1.101 119.801 118.700 -0.001 0.000 2.696 322 N HA -0.157 4.581 4.740 -0.003 0.000 0.256 322 N C 0.702 176.203 175.510 -0.015 0.000 1.031 322 N CA 0.711 53.746 53.050 -0.024 0.000 0.730 322 N CB -1.509 36.948 38.487 -0.050 0.000 0.894 322 N HN 0.576 nan 8.380 nan 0.000 0.544 323 V N 0.772 120.692 119.914 0.011 0.000 2.332 323 V HA -0.161 3.957 4.120 -0.003 0.000 0.248 323 V C -0.507 175.592 176.094 0.009 0.000 1.055 323 V CA 2.227 64.537 62.300 0.017 0.000 1.038 323 V CB -0.911 30.940 31.823 0.046 0.000 0.651 323 V HN 0.409 nan 8.190 nan 0.000 0.450 324 P HA -0.128 nan 4.420 nan 0.000 0.219 324 P C 1.912 179.203 177.300 -0.014 0.000 1.146 324 P CA 1.669 64.778 63.100 0.015 0.000 0.808 324 P CB -0.072 31.642 31.700 0.023 0.000 0.779 325 S N -0.974 114.701 115.700 -0.041 0.000 2.489 325 S HA -0.025 4.443 4.470 -0.003 0.000 0.228 325 S C 1.667 176.233 174.600 -0.056 0.000 0.995 325 S CA 0.460 58.624 58.200 -0.059 0.000 0.934 325 S CB -0.563 62.591 63.200 -0.076 0.000 0.771 325 S HN 0.057 nan 8.310 nan 0.000 0.522 326 R N 0.188 120.656 120.500 -0.054 0.000 2.307 326 R HA 0.094 4.432 4.340 -0.003 0.000 0.199 326 R C 0.388 176.672 176.300 -0.026 0.000 1.000 326 R CA 0.652 56.711 56.100 -0.069 0.000 1.023 326 R CB 0.145 30.380 30.300 -0.107 0.000 0.908 326 R HN 0.290 nan 8.270 nan 0.000 0.473 327 V N -0.401 119.513 119.914 -0.000 0.000 2.804 327 V HA 0.279 4.397 4.120 -0.003 0.000 0.360 327 V C 1.086 177.178 176.094 -0.004 0.000 1.282 327 V CA -0.013 62.300 62.300 0.021 0.000 1.274 327 V CB 0.614 32.474 31.823 0.062 0.000 1.415 327 V HN 0.163 nan 8.190 nan 0.000 0.610 328 A N 0.968 123.776 122.820 -0.021 0.000 2.019 328 A HA 0.039 4.357 4.320 -0.003 0.000 0.219 328 A C 2.193 179.764 177.584 -0.023 0.000 1.164 328 A CA 1.954 53.971 52.037 -0.032 0.000 0.644 328 A CB -0.033 18.940 19.000 -0.045 0.000 0.805 328 A HN 0.789 nan 8.150 nan 0.000 0.449 329 A N -1.227 121.583 122.820 -0.017 0.000 2.178 329 A HA 0.113 4.431 4.320 -0.003 0.000 0.211 329 A C 1.562 179.140 177.584 -0.010 0.000 1.157 329 A CA 1.289 53.318 52.037 -0.012 0.000 0.780 329 A CB -0.119 18.873 19.000 -0.013 0.000 0.828 329 A HN 0.379 nan 8.150 nan 0.000 0.476 330 D N -0.409 119.983 120.400 -0.014 0.000 2.369 330 D HA 0.189 4.827 4.640 -0.003 0.000 0.231 330 D C 2.282 178.585 176.300 0.005 0.000 0.967 330 D CA 1.167 55.157 54.000 -0.016 0.000 0.905 330 D CB -0.272 40.502 40.800 -0.044 0.000 1.044 330 D HN 0.259 nan 8.370 nan 0.000 0.487 331 A N 0.500 123.327 122.820 0.011 0.000 1.917 331 A HA -0.202 4.116 4.320 -0.003 0.000 0.219 331 A C 2.339 179.964 177.584 0.068 0.000 1.182 331 A CA 2.139 54.198 52.037 0.038 0.000 0.633 331 A CB -0.626 18.385 19.000 0.017 0.000 0.819 331 A HN 0.177 nan 8.150 nan 0.000 0.448 332 S N -0.084 115.636 115.700 0.034 0.000 2.345 332 S HA -0.048 4.420 4.470 -0.003 0.000 0.219 332 S C -0.283 174.371 174.600 0.089 0.000 1.031 332 S CA 1.491 59.719 58.200 0.046 0.000 0.984 332 S CB -1.079 62.124 63.200 0.006 0.000 0.874 332 S HN 0.468 nan 8.310 nan 0.000 0.451 333 P HA -0.041 nan 4.420 nan 0.000 0.219 333 P C 1.137 178.472 177.300 0.058 0.000 1.146 333 P CA 0.934 64.069 63.100 0.058 0.000 0.808 333 P CB -0.104 31.617 31.700 0.035 0.000 0.779 334 L N -3.159 118.102 121.223 0.062 0.000 2.095 334 L HA -0.055 4.283 4.340 -0.003 0.000 0.204 334 L C 2.358 179.252 176.870 0.040 0.000 1.080 334 L CA 0.919 55.785 54.840 0.042 0.000 0.759 334 L CB -0.805 41.276 42.059 0.038 0.000 0.914 334 L HN -0.099 nan 8.230 nan 0.000 0.439 335 F N 1.107 121.023 119.950 -0.057 0.000 2.095 335 F HA -0.261 4.265 4.527 -0.002 0.000 0.298 335 F C 2.524 178.231 175.800 -0.155 0.000 1.104 335 F CA 1.528 59.473 58.000 -0.092 0.000 1.232 335 F CB -0.140 38.816 39.000 -0.074 0.000 0.987 335 F HN 0.002 nan 8.300 nan 0.000 0.475 336 A N -0.467 122.418 122.820 0.109 0.000 1.972 336 A HA -0.195 4.123 4.320 -0.003 0.000 0.219 336 A C 2.213 179.736 177.584 -0.101 0.000 1.169 336 A CA 1.659 53.688 52.037 -0.013 0.000 0.635 336 A CB -0.590 18.491 19.000 0.134 0.000 0.810 336 A HN 0.417 nan 8.150 nan 0.000 0.446 337 K N -0.557 119.812 120.400 -0.052 0.000 2.167 337 K HA -0.053 4.265 4.320 -0.003 0.000 0.203 337 K C 1.515 178.049 176.600 -0.110 0.000 1.052 337 K CA 0.744 57.006 56.287 -0.042 0.000 0.956 337 K CB -0.137 32.360 32.500 -0.006 0.000 0.735 337 K HN 0.401 nan 8.250 nan 0.000 0.451 338 N N 1.452 120.033 118.700 -0.198 0.000 2.069 338 N HA -0.177 4.561 4.740 -0.003 0.000 0.191 338 N C 1.894 177.238 175.510 -0.275 0.000 1.031 338 N CA 1.222 54.119 53.050 -0.255 0.000 0.852 338 N CB -0.344 37.896 38.487 -0.411 0.000 1.018 338 N HN 0.136 nan 8.380 nan 0.000 0.423 339 L N 0.261 121.194 121.223 -0.484 0.000 2.046 339 L HA -0.126 4.212 4.340 -0.003 0.000 0.208 339 L C 2.340 179.062 176.870 -0.247 0.000 1.077 339 L CA 0.552 55.019 54.840 -0.621 0.000 0.747 339 L CB -0.491 40.642 42.059 -1.542 0.000 0.896 339 L HN 0.121 nan 8.230 nan 0.000 0.432 340 L N 0.315 121.467 121.223 -0.118 0.000 2.046 340 L HA -0.198 4.141 4.340 -0.003 0.000 0.208 340 L C 2.265 179.224 176.870 0.148 0.000 1.077 340 L CA 1.826 56.830 54.840 0.275 0.000 0.747 340 L CB -0.800 41.412 42.059 0.255 0.000 0.896 340 L HN 0.250 nan 8.230 nan 0.000 0.432 341 N N -0.891 117.847 118.700 0.064 0.000 2.244 341 N HA -0.209 4.529 4.740 -0.003 0.000 0.183 341 N C 1.792 177.347 175.510 0.074 0.000 1.016 341 N CA 1.519 54.596 53.050 0.046 0.000 0.866 341 N CB -0.522 37.976 38.487 0.019 0.000 0.980 341 N HN 0.467 nan 8.380 nan 0.000 0.430 342 F N 1.246 121.172 119.950 -0.041 0.000 2.186 342 F HA -0.037 4.487 4.527 -0.005 0.000 0.299 342 F C 1.953 177.806 175.800 0.090 0.000 1.090 342 F CA 0.684 58.682 58.000 -0.004 0.000 1.307 342 F CB -0.190 38.767 39.000 -0.071 0.000 1.019 342 F HN -0.044 nan 8.300 nan 0.000 0.489 343 L N -0.267 120.947 121.223 -0.014 0.000 2.168 343 L HA 0.021 4.359 4.340 -0.003 0.000 0.203 343 L C 2.213 179.072 176.870 -0.018 0.000 1.078 343 L CA 2.029 56.860 54.840 -0.016 0.000 0.780 343 L CB -1.251 40.975 42.059 0.278 0.000 0.939 343 L HN 0.094 nan 8.230 nan 0.000 0.451 344 T N 1.170 115.724 114.554 0.000 0.000 2.653 344 T HA -0.137 4.212 4.350 -0.003 0.000 0.268 344 T C -0.496 174.122 174.700 -0.136 0.000 1.035 344 T CA 2.218 64.306 62.100 -0.020 0.000 1.154 344 T CB -1.269 67.599 68.868 0.000 0.000 0.862 344 T HN 0.330 nan 8.240 nan 0.000 0.441 345 P HA -0.052 nan 4.420 nan 0.000 0.222 345 P C 0.328 177.342 177.300 -0.475 0.000 1.147 345 P CA 1.138 63.966 63.100 -0.453 0.000 0.790 345 P CB -0.166 31.135 31.700 -0.666 0.000 0.780 346 H N -2.381 116.623 119.070 -0.111 0.000 2.487 346 H HA 0.264 4.818 4.556 -0.002 0.000 0.290 346 H C -0.102 175.192 175.328 -0.058 0.000 1.081 346 H CA -0.527 55.459 56.048 -0.103 0.000 1.116 346 H CB -0.106 29.552 29.762 -0.174 0.000 1.560 346 H HN -0.105 nan 8.280 nan 0.000 0.548 347 V N 1.220 121.146 119.914 0.021 0.000 2.439 347 V HA -0.025 4.093 4.120 -0.003 0.000 0.282 347 V C 0.943 177.033 176.094 -0.006 0.000 1.039 347 V CA -0.279 62.036 62.300 0.025 0.000 0.913 347 V CB 1.791 33.643 31.823 0.047 0.000 0.983 347 V HN 0.384 nan 8.190 nan 0.000 0.460 348 D N 2.952 123.342 120.400 -0.016 0.000 2.077 348 D HA -0.109 4.529 4.640 -0.003 0.000 0.196 348 D C 1.786 178.063 176.300 -0.037 0.000 0.986 348 D CA 1.733 55.718 54.000 -0.025 0.000 0.829 348 D CB 0.190 40.974 40.800 -0.027 0.000 0.983 348 D HN 0.754 nan 8.370 nan 0.000 0.453 349 K N -1.762 118.603 120.400 -0.059 0.000 3.714 349 K HA -0.228 4.090 4.320 -0.003 0.000 0.437 349 K C 1.127 177.688 176.600 -0.065 0.000 0.384 349 K CA 1.496 57.743 56.287 -0.068 0.000 1.920 349 K CB -1.666 30.808 32.500 -0.043 0.000 0.677 349 K HN 0.062 nan 8.250 nan 0.000 0.463 350 D N -0.423 119.948 120.400 -0.048 0.000 2.097 350 D HA -0.090 4.549 4.640 -0.003 0.000 0.195 350 D C 1.674 177.946 176.300 -0.048 0.000 0.989 350 D CA 2.304 56.279 54.000 -0.042 0.000 0.827 350 D CB -0.134 40.647 40.800 -0.031 0.000 0.966 350 D HN 0.650 nan 8.370 nan 0.000 0.456 351 T N -2.658 111.866 114.554 -0.050 0.000 3.105 351 T HA 0.221 4.569 4.350 -0.003 0.000 0.253 351 T C 0.254 174.908 174.700 -0.077 0.000 1.047 351 T CA -0.434 61.634 62.100 -0.053 0.000 0.944 351 T CB -0.122 68.722 68.868 -0.039 0.000 1.016 351 T HN -0.022 nan 8.240 nan 0.000 0.544 352 K N 2.055 122.394 120.400 -0.102 0.000 4.387 352 K HA -0.138 4.180 4.320 -0.003 0.000 0.290 352 K C -0.334 176.177 176.600 -0.149 0.000 0.936 352 K CA 0.711 56.899 56.287 -0.165 0.000 0.890 352 K CB -1.894 30.486 32.500 -0.199 0.000 1.617 352 K HN 0.759 nan 8.250 nan 0.000 0.437 353 T N -1.273 113.216 114.554 -0.107 0.000 2.858 353 T HA 0.727 5.075 4.350 -0.003 0.000 0.285 353 T C -0.839 173.840 174.700 -0.034 0.000 1.052 353 T CA -1.151 60.912 62.100 -0.062 0.000 1.009 353 T CB 1.880 70.730 68.868 -0.031 0.000 1.241 353 T HN 0.163 nan 8.240 nan 0.000 0.542 354 L N 1.348 122.577 121.223 0.009 0.000 2.514 354 L HA 0.537 4.875 4.340 -0.003 0.000 0.257 354 L C -1.325 175.572 176.870 0.045 0.000 1.101 354 L CA -0.614 54.254 54.840 0.047 0.000 0.911 354 L CB 0.926 43.039 42.059 0.090 0.000 1.162 354 L HN 0.558 nan 8.230 nan 0.000 0.477 355 V N 5.377 125.314 119.914 0.039 0.000 2.304 355 V HA 0.329 4.447 4.120 -0.003 0.000 0.262 355 V C 0.571 176.679 176.094 0.023 0.000 1.061 355 V CA -0.367 61.953 62.300 0.033 0.000 0.872 355 V CB 0.889 32.729 31.823 0.028 0.000 1.077 355 V HN 0.584 nan 8.190 nan 0.000 0.480 356 M N 3.745 123.327 119.600 -0.031 0.000 2.292 356 M HA 0.140 4.619 4.480 -0.003 0.000 0.342 356 M C 1.359 177.562 176.300 -0.162 0.000 1.538 356 M CA -0.045 55.125 55.300 -0.217 0.000 1.163 356 M CB 0.175 32.644 32.600 -0.220 0.000 1.823 356 M HN 0.542 nan 8.290 nan 0.000 0.462 357 K N 4.247 124.547 120.400 -0.167 0.000 2.108 357 K HA -0.234 4.084 4.320 -0.003 0.000 0.219 357 K C 0.974 177.567 176.600 -0.012 0.000 1.054 357 K CA 2.695 58.977 56.287 -0.010 0.000 0.945 357 K CB -0.057 32.486 32.500 0.072 0.000 0.728 357 K HN 0.850 nan 8.250 nan 0.000 0.462 358 L N -4.796 116.410 121.223 -0.028 0.000 2.590 358 L HA -0.415 3.923 4.340 -0.003 0.000 0.437 358 L C 1.582 178.463 176.870 0.017 0.000 0.699 358 L CA 1.965 56.811 54.840 0.011 0.000 3.223 358 L CB -1.282 40.788 42.059 0.018 0.000 0.615 358 L HN 0.272 nan 8.230 nan 0.000 0.771 359 E N 0.435 120.647 120.200 0.019 0.000 2.122 359 E HA -0.062 4.287 4.350 -0.003 0.000 0.190 359 E C 0.640 177.260 176.600 0.033 0.000 0.977 359 E CA 0.604 57.018 56.400 0.023 0.000 0.820 359 E CB 0.019 29.733 29.700 0.022 0.000 0.770 359 E HN 0.403 nan 8.360 nan 0.000 0.462 360 D N 1.527 121.955 120.400 0.045 0.000 2.412 360 D HA -0.099 4.539 4.640 -0.003 0.000 0.257 360 D C 0.849 177.192 176.300 0.071 0.000 1.217 360 D CA 0.153 54.195 54.000 0.069 0.000 0.897 360 D CB 0.731 41.604 40.800 0.122 0.000 1.132 360 D HN 0.261 nan 8.370 nan 0.000 0.493 361 E N 1.636 121.876 120.200 0.067 0.000 2.268 361 E HA -0.180 4.168 4.350 -0.003 0.000 0.195 361 E C 1.309 177.968 176.600 0.098 0.000 0.995 361 E CA 0.896 57.334 56.400 0.064 0.000 0.836 361 E CB -0.196 29.532 29.700 0.046 0.000 0.763 361 E HN 0.371 nan 8.360 nan 0.000 0.491 362 T N 0.669 115.302 114.554 0.133 0.000 2.699 362 T HA -0.141 4.207 4.350 -0.003 0.000 0.268 362 T C 1.862 176.750 174.700 0.313 0.000 1.036 362 T CA 1.641 63.870 62.100 0.216 0.000 1.147 362 T CB -0.149 68.879 68.868 0.266 0.000 0.862 362 T HN 0.102 nan 8.240 nan 0.000 0.446 363 V N 1.673 121.714 119.914 0.212 0.000 2.346 363 V HA -0.105 4.013 4.120 -0.003 0.000 0.244 363 V C 2.694 178.925 176.094 0.228 0.000 1.037 363 V CA 1.904 64.315 62.300 0.185 0.000 1.029 363 V CB -0.710 31.067 31.823 -0.076 0.000 0.663 363 V HN 0.610 nan 8.190 nan 0.000 0.454 364 S N 0.888 116.666 115.700 0.130 0.000 2.436 364 S HA 0.027 4.495 4.470 -0.003 0.000 0.228 364 S C 1.644 176.275 174.600 0.052 0.000 1.014 364 S CA 0.805 59.051 58.200 0.077 0.000 0.950 364 S CB -0.365 62.848 63.200 0.022 0.000 0.784 364 S HN 0.549 nan 8.310 nan 0.000 0.504 365 G N -0.100 108.754 108.800 0.090 0.000 3.581 365 G HA2 0.485 4.443 3.960 -0.003 0.000 0.255 365 G HA3 0.485 4.443 3.960 -0.003 0.000 0.255 365 G C 0.203 175.203 174.900 0.166 0.000 1.121 365 G CA 0.160 45.318 45.100 0.095 0.000 1.739 365 G HN 0.446 nan 8.290 nan 0.000 0.646 366 T N -1.273 113.449 114.554 0.279 0.000 3.676 366 T HA -0.086 4.262 4.350 -0.003 0.000 0.305 366 T C 0.811 175.675 174.700 0.273 0.000 0.871 366 T CA -0.144 62.089 62.100 0.221 0.000 1.057 366 T CB -0.430 68.521 68.868 0.139 0.000 1.136 366 T HN 0.280 nan 8.240 nan 0.000 0.560 367 C N 5.510 125.010 119.300 0.333 0.000 2.610 367 C HA 0.435 4.893 4.460 -0.003 0.000 0.382 367 C C 2.294 177.369 174.990 0.141 0.000 1.287 367 C CA 0.034 59.095 59.018 0.072 0.000 1.640 367 C CB -1.426 26.343 27.740 0.048 0.000 2.335 367 C HN 0.478 nan 8.230 nan 0.000 0.577 368 V N 3.555 123.423 119.914 -0.077 0.000 2.878 368 V HA 0.256 4.374 4.120 -0.003 0.000 0.250 368 V C 0.945 177.004 176.094 -0.059 0.000 1.075 368 V CA 1.327 63.553 62.300 -0.124 0.000 1.096 368 V CB -0.770 30.912 31.823 -0.234 0.000 0.724 368 V HN 0.838 nan 8.190 nan 0.000 0.467 369 T N 0.318 114.807 114.554 -0.108 0.000 2.889 369 T HA 0.566 4.914 4.350 -0.003 0.000 0.315 369 T C -1.366 173.264 174.700 -0.117 0.000 1.291 369 T CA -0.686 61.367 62.100 -0.078 0.000 1.028 369 T CB 2.126 70.960 68.868 -0.058 0.000 1.235 369 T HN 0.480 nan 8.240 nan 0.000 0.491 370 R N 2.996 123.458 120.500 -0.063 0.000 2.695 370 R HA 0.310 4.648 4.340 -0.003 0.000 0.288 370 R C -0.945 175.346 176.300 -0.015 0.000 1.344 370 R CA -0.236 55.834 56.100 -0.050 0.000 1.005 370 R CB 0.344 30.622 30.300 -0.037 0.000 1.233 370 R HN 0.901 nan 8.270 nan 0.000 0.442 371 D N 2.780 123.176 120.400 -0.006 0.000 3.041 371 D HA -0.177 4.461 4.640 -0.003 0.000 0.220 371 D C 0.524 176.826 176.300 0.003 0.000 1.157 371 D CA 1.842 55.845 54.000 0.006 0.000 0.876 371 D CB -1.022 39.785 40.800 0.012 0.000 1.107 371 D HN 1.050 nan 8.370 nan 0.000 0.422 372 G N -1.340 107.459 108.800 -0.002 0.000 2.135 372 G HA2 0.201 4.159 3.960 -0.003 0.000 0.183 372 G HA3 0.201 4.159 3.960 -0.003 0.000 0.183 372 G C 0.088 174.988 174.900 -0.001 0.000 1.004 372 G CA 0.284 45.384 45.100 -0.000 0.000 0.677 372 G HN 1.268 nan 8.290 nan 0.000 0.512 373 A N -0.630 122.188 122.820 -0.003 0.000 2.398 373 A HA 0.816 5.135 4.320 -0.003 0.000 0.301 373 A C 0.833 178.418 177.584 0.001 0.000 1.041 373 A CA -0.364 51.674 52.037 0.001 0.000 0.711 373 A CB 0.902 19.904 19.000 0.003 0.000 1.240 373 A HN 0.487 nan 8.150 nan 0.000 0.420 374 I N 2.302 122.877 120.570 0.007 0.000 2.761 374 I HA -0.090 4.078 4.170 -0.003 0.000 0.261 374 I C 1.701 177.848 176.117 0.050 0.000 1.198 374 I CA 1.234 62.543 61.300 0.015 0.000 1.482 374 I CB 0.103 38.110 38.000 0.013 0.000 1.100 374 I HN 1.057 nan 8.210 nan 0.000 0.445 375 V N -1.676 118.262 119.914 0.040 0.000 2.559 375 V HA -0.375 3.743 4.120 -0.003 0.000 0.135 375 V C -0.025 176.099 176.094 0.049 0.000 0.457 375 V CA 1.497 63.819 62.300 0.036 0.000 1.255 375 V CB -3.274 28.562 31.823 0.021 0.000 1.469 375 V HN 0.617 nan 8.190 nan 0.000 1.017 376 H N 1.627 120.689 119.070 -0.014 0.000 2.524 376 H HA 0.723 5.277 4.556 -0.003 0.000 0.353 376 H C -1.985 173.339 175.328 -0.006 0.000 1.136 376 H CA -1.389 54.653 56.048 -0.010 0.000 1.193 376 H CB 2.058 31.810 29.762 -0.017 0.000 1.558 376 H HN 0.387 nan 8.280 nan 0.000 0.515 377 P HA 0.236 nan 4.420 nan 0.000 0.252 377 P C -0.712 176.647 177.300 0.100 0.000 1.727 377 P CA -0.283 62.825 63.100 0.012 0.000 1.134 377 P CB 0.084 31.754 31.700 -0.050 0.000 1.876 378 A N 0.000 122.883 122.820 0.105 0.000 2.254 378 A HA 0.000 4.318 4.320 -0.003 0.000 0.244 378 A CA 0.000 52.087 52.037 0.083 0.000 0.836 378 A CB 0.000 19.032 19.000 0.053 0.000 0.831 378 A HN 0.000 nan 8.150 nan 0.000 0.486