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 1ptj_1_B 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 VDDEAMXXXX XXXXXXXXXX XEFRKKQAEA DATA SEQUENCE VLKELVKTDI AITTALIPGK PAPVLITEEM VTKMKPGSVI IDLAVEAGGN DATA SEQUENCE CPLSEPGKIV VKHGVKIVGH TNVPSRVAAD ASPLFAKNLL NFLTPHVDKD DATA SEQUENCE TKTLVMKLED ETVSGTCVTR DGAIVHPALT G 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 0.000 176.308 176.300 0.014 0.000 1.140 1 M CA 0.000 55.186 55.300 -0.190 0.000 0.988 1 M CB 0.000 32.548 32.600 -0.087 0.000 1.302 2 K N 0.968 121.427 120.400 0.099 0.000 2.292 2 K HA 0.844 5.166 4.320 0.003 0.000 0.257 2 K C -1.597 175.078 176.600 0.126 0.000 0.940 2 K CA -0.434 55.918 56.287 0.108 0.000 0.811 2 K CB 2.783 35.311 32.500 0.046 0.000 1.120 2 K HN 0.544 nan 8.250 nan 0.000 0.428 3 I N 1.395 121.993 120.570 0.045 0.000 2.582 3 I HA 0.554 4.726 4.170 0.003 0.000 0.292 3 I C -1.540 174.492 176.117 -0.140 0.000 1.066 3 I CA -0.557 60.661 61.300 -0.135 0.000 1.053 3 I CB 1.716 39.432 38.000 -0.473 0.000 1.241 3 I HN 0.819 nan 8.210 nan 0.000 0.421 4 A N 7.203 129.957 122.820 -0.111 0.000 2.401 4 A HA 0.840 5.162 4.320 0.003 0.000 0.310 4 A C -1.469 176.105 177.584 -0.017 0.000 1.075 4 A CA -0.458 51.547 52.037 -0.054 0.000 0.746 4 A CB 1.404 20.398 19.000 -0.010 0.000 1.277 4 A HN 0.532 nan 8.150 nan 0.000 0.425 5 I N 3.465 124.040 120.570 0.009 0.000 2.411 5 I HA 0.414 4.586 4.170 0.003 0.000 0.284 5 I C -2.122 174.024 176.117 0.048 0.000 1.012 5 I CA -1.672 59.668 61.300 0.066 0.000 1.119 5 I CB 1.998 40.050 38.000 0.087 0.000 1.261 5 I HN 0.468 nan 8.210 nan 0.000 0.448 6 P HA 0.239 nan 4.420 nan 0.000 0.282 6 P C -0.916 176.398 177.300 0.023 0.000 1.287 6 P CA -0.835 62.285 63.100 0.032 0.000 0.792 6 P CB 1.259 32.979 31.700 0.034 0.000 1.163 7 K N 0.439 120.846 120.400 0.012 0.000 2.144 7 K HA 0.139 4.461 4.320 0.003 0.000 0.270 7 K C 0.112 176.709 176.600 -0.006 0.000 1.005 7 K CA -0.414 55.874 56.287 0.001 0.000 0.932 7 K CB 0.431 32.931 32.500 -0.001 0.000 1.021 7 K HN 0.285 nan 8.250 nan 0.000 0.462 8 E N 3.276 123.464 120.200 -0.019 0.000 2.324 8 E HA 0.013 4.365 4.350 0.003 0.000 0.271 8 E C 0.500 177.087 176.600 -0.021 0.000 1.028 8 E CA 0.031 56.414 56.400 -0.028 0.000 0.890 8 E CB 1.042 30.712 29.700 -0.051 0.000 1.004 8 E HN 0.501 nan 8.360 nan 0.000 0.431 9 R N 1.978 122.468 120.500 -0.016 0.000 2.156 9 R HA 0.093 4.435 4.340 0.003 0.000 0.207 9 R C 0.565 176.856 176.300 -0.016 0.000 1.040 9 R CA 0.200 56.292 56.100 -0.013 0.000 1.013 9 R CB 0.062 30.357 30.300 -0.008 0.000 0.931 9 R HN 0.322 nan 8.270 nan 0.000 0.465 10 R N 2.084 122.572 120.500 -0.020 0.000 2.638 10 R HA 0.034 4.376 4.340 0.003 0.000 0.268 10 R C -2.123 174.166 176.300 -0.019 0.000 1.006 10 R CA -1.107 54.981 56.100 -0.020 0.000 1.088 10 R CB -0.584 29.700 30.300 -0.026 0.000 0.950 10 R HN -0.022 nan 8.270 nan 0.000 0.419 11 P HA -0.034 nan 4.420 nan 0.000 0.265 11 P C 0.700 177.993 177.300 -0.012 0.000 1.193 11 P CA 0.860 63.953 63.100 -0.012 0.000 0.765 11 P CB 0.512 32.207 31.700 -0.008 0.000 0.823 12 G N 1.764 110.556 108.800 -0.013 0.000 2.212 12 G HA2 -0.296 3.666 3.960 0.003 0.000 0.266 12 G HA3 -0.296 3.666 3.960 0.003 0.000 0.266 12 G C 0.323 175.210 174.900 -0.022 0.000 0.978 12 G CA 0.220 45.311 45.100 -0.015 0.000 0.632 12 G HN 0.622 nan 8.290 nan 0.000 0.537 13 E N 1.439 121.622 120.200 -0.027 0.000 2.029 13 E HA 0.435 4.786 4.350 0.003 0.000 0.276 13 E C 0.840 177.414 176.600 -0.042 0.000 1.163 13 E CA -0.126 56.250 56.400 -0.039 0.000 0.909 13 E CB 0.225 29.897 29.700 -0.047 0.000 1.046 13 E HN 0.231 nan 8.360 nan 0.000 0.406 14 D N 3.722 124.096 120.400 -0.043 0.000 2.333 14 D HA 0.024 4.666 4.640 0.003 0.000 0.208 14 D C 0.252 176.523 176.300 -0.049 0.000 0.984 14 D CA 0.252 54.228 54.000 -0.040 0.000 0.873 14 D CB 0.238 41.018 40.800 -0.035 0.000 0.935 14 D HN 0.360 nan 8.370 nan 0.000 0.521 15 R N 0.151 120.609 120.500 -0.071 0.000 2.893 15 R HA 0.348 4.690 4.340 0.003 0.000 0.279 15 R C -0.158 176.082 176.300 -0.100 0.000 1.076 15 R CA -0.049 55.993 56.100 -0.096 0.000 1.203 15 R CB 1.015 31.219 30.300 -0.160 0.000 1.137 15 R HN -0.137 nan 8.270 nan 0.000 0.541 16 V N -0.353 119.501 119.914 -0.100 0.000 2.969 16 V HA 0.457 4.579 4.120 0.003 0.000 0.304 16 V C -0.993 175.068 176.094 -0.055 0.000 1.192 16 V CA -0.494 61.767 62.300 -0.064 0.000 0.962 16 V CB 2.110 33.925 31.823 -0.014 0.000 1.045 16 V HN 0.861 nan 8.190 nan 0.000 0.428 17 A N 6.054 128.868 122.820 -0.010 0.000 3.033 17 A HA 0.680 5.002 4.320 0.003 0.000 0.250 17 A C -0.221 177.521 177.584 0.262 0.000 1.633 17 A CA 0.283 52.385 52.037 0.107 0.000 1.290 17 A CB -0.986 18.109 19.000 0.159 0.000 1.048 17 A HN 1.138 nan 8.150 nan 0.000 0.648 18 I N -1.205 119.476 120.570 0.186 0.000 3.033 18 I HA 0.543 4.715 4.170 0.003 0.000 0.306 18 I C -0.809 175.385 176.117 0.129 0.000 1.473 18 I CA 0.359 61.783 61.300 0.207 0.000 0.951 18 I CB 2.098 40.193 38.000 0.158 0.000 1.338 18 I HN 0.290 nan 8.210 nan 0.000 0.518 19 S N 3.097 118.867 115.700 0.116 0.000 2.565 19 S HA 0.649 5.121 4.470 0.003 0.000 0.269 19 S C -2.790 171.846 174.600 0.061 0.000 1.153 19 S CA -0.918 57.328 58.200 0.077 0.000 0.835 19 S CB 1.823 65.068 63.200 0.076 0.000 1.122 19 S HN 0.373 nan 8.310 nan 0.000 0.462 20 P HA -0.117 nan 4.420 nan 0.000 0.215 20 P C 1.435 178.756 177.300 0.035 0.000 1.157 20 P CA 1.595 64.714 63.100 0.032 0.000 0.868 20 P CB 0.062 31.776 31.700 0.024 0.000 0.788 21 E N -0.310 119.912 120.200 0.038 0.000 2.160 21 E HA -0.154 4.198 4.350 0.003 0.000 0.195 21 E C 1.551 178.182 176.600 0.050 0.000 0.991 21 E CA 1.215 57.638 56.400 0.038 0.000 0.810 21 E CB -0.265 29.456 29.700 0.035 0.000 0.742 21 E HN -0.001 nan 8.360 nan 0.000 0.466 22 V N 0.262 120.218 119.914 0.070 0.000 2.649 22 V HA -0.144 3.978 4.120 0.003 0.000 0.248 22 V C 2.317 178.448 176.094 0.062 0.000 1.054 22 V CA 0.883 63.240 62.300 0.095 0.000 1.073 22 V CB 0.264 32.189 31.823 0.171 0.000 0.699 22 V HN 0.182 nan 8.190 nan 0.000 0.463 23 V N 0.343 120.281 119.914 0.041 0.000 2.295 23 V HA -0.294 3.828 4.120 0.003 0.000 0.246 23 V C 2.442 178.544 176.094 0.014 0.000 1.049 23 V CA 2.098 64.402 62.300 0.007 0.000 1.024 23 V CB -0.771 31.057 31.823 0.008 0.000 0.648 23 V HN 0.536 nan 8.190 nan 0.000 0.447 24 K N -0.094 120.320 120.400 0.025 0.000 2.160 24 K HA -0.206 4.115 4.320 0.003 0.000 0.206 24 K C 2.218 178.838 176.600 0.034 0.000 1.047 24 K CA 1.240 57.543 56.287 0.026 0.000 0.930 24 K CB -0.190 32.325 32.500 0.025 0.000 0.720 24 K HN 0.347 nan 8.250 nan 0.000 0.450 25 K N 0.836 121.260 120.400 0.040 0.000 2.044 25 K HA -0.015 4.307 4.320 0.003 0.000 0.204 25 K C 2.185 178.822 176.600 0.061 0.000 1.049 25 K CA 0.926 57.243 56.287 0.051 0.000 0.945 25 K CB -0.326 32.210 32.500 0.060 0.000 0.724 25 K HN 0.152 nan 8.250 nan 0.000 0.440 26 L N 1.029 122.268 121.223 0.027 0.000 2.079 26 L HA -0.185 4.156 4.340 0.003 0.000 0.210 26 L C 2.423 179.380 176.870 0.144 0.000 1.081 26 L CA 0.854 55.698 54.840 0.007 0.000 0.752 26 L CB -0.527 41.410 42.059 -0.204 0.000 0.896 26 L HN -0.108 nan 8.230 nan 0.000 0.433 27 V N -0.042 119.921 119.914 0.081 0.000 2.261 27 V HA -0.206 3.916 4.120 0.003 0.000 0.246 27 V C 2.619 178.759 176.094 0.077 0.000 1.047 27 V CA 2.007 64.355 62.300 0.080 0.000 1.015 27 V CB -1.430 30.418 31.823 0.042 0.000 0.642 27 V HN 0.561 nan 8.190 nan 0.000 0.446 28 G N -0.338 108.500 108.800 0.062 0.000 2.499 28 G HA2 -0.216 3.746 3.960 0.003 0.000 0.221 28 G HA3 -0.216 3.746 3.960 0.003 0.000 0.221 28 G C 1.461 176.397 174.900 0.061 0.000 1.109 28 G CA 0.798 45.928 45.100 0.049 0.000 0.749 28 G HN 0.507 nan 8.290 nan 0.000 0.568 29 L N -0.376 120.916 121.223 0.114 0.000 2.591 29 L HA 0.305 4.647 4.340 0.003 0.000 0.228 29 L C 2.069 178.974 176.870 0.058 0.000 1.133 29 L CA 0.568 55.489 54.840 0.135 0.000 0.880 29 L CB 0.313 42.530 42.059 0.263 0.000 1.033 29 L HN 0.379 nan 8.230 nan 0.000 0.450 30 G N -1.028 107.791 108.800 0.032 0.000 2.231 30 G HA2 -0.235 3.727 3.960 0.003 0.000 0.206 30 G HA3 -0.235 3.727 3.960 0.003 0.000 0.206 30 G C 0.166 174.970 174.900 -0.161 0.000 0.996 30 G CA -0.649 44.386 45.100 -0.108 0.000 0.645 30 G HN 0.084 nan 8.290 nan 0.000 0.498 31 F N 1.401 121.323 119.950 -0.048 0.000 2.403 31 F HA 0.582 5.111 4.527 0.003 0.000 0.320 31 F C 0.956 176.720 175.800 -0.060 0.000 1.176 31 F CA -0.109 57.852 58.000 -0.066 0.000 1.206 31 F CB 0.808 39.743 39.000 -0.109 0.000 1.235 31 F HN 0.055 nan 8.300 nan 0.000 0.565 32 E N 1.324 121.615 120.200 0.150 0.000 2.129 32 E HA 0.452 4.803 4.350 0.003 0.000 0.268 32 E C -1.689 174.944 176.600 0.054 0.000 0.900 32 E CA -0.509 55.929 56.400 0.065 0.000 0.755 32 E CB 1.227 30.947 29.700 0.033 0.000 1.117 32 E HN 0.389 nan 8.360 nan 0.000 0.410 33 V N 6.554 126.477 119.914 0.015 0.000 2.407 33 V HA 0.402 4.524 4.120 0.003 0.000 0.278 33 V C 0.114 176.192 176.094 -0.028 0.000 1.037 33 V CA -0.454 61.823 62.300 -0.038 0.000 0.900 33 V CB 1.049 32.831 31.823 -0.069 0.000 0.983 33 V HN 0.601 nan 8.190 nan 0.000 0.459 34 I N 5.444 125.992 120.570 -0.036 0.000 2.509 34 I HA 0.732 4.904 4.170 0.003 0.000 0.293 34 I C -0.610 175.496 176.117 -0.019 0.000 1.020 34 I CA -0.992 60.297 61.300 -0.018 0.000 1.088 34 I CB 2.151 40.146 38.000 -0.009 0.000 1.267 34 I HN 0.481 nan 8.210 nan 0.000 0.430 35 V N 3.429 123.340 119.914 -0.005 0.000 2.733 35 V HA 0.472 4.594 4.120 0.003 0.000 0.306 35 V C -0.405 175.693 176.094 0.008 0.000 1.084 35 V CA -0.490 61.813 62.300 0.004 0.000 0.905 35 V CB 1.886 33.715 31.823 0.010 0.000 1.010 35 V HN 0.911 nan 8.190 nan 0.000 0.424 36 E N 3.046 123.252 120.200 0.011 0.000 2.436 36 E HA 0.134 4.486 4.350 0.003 0.000 0.262 36 E C -0.005 176.600 176.600 0.008 0.000 1.063 36 E CA -0.002 56.404 56.400 0.009 0.000 0.944 36 E CB 0.686 30.393 29.700 0.011 0.000 0.950 36 E HN 0.946 nan 8.360 nan 0.000 0.444 37 Q N 1.555 121.358 119.800 0.006 0.000 2.340 37 Q HA 0.346 4.688 4.340 0.003 0.000 0.249 37 Q C 0.740 176.742 176.000 0.004 0.000 0.957 37 Q CA 0.155 55.960 55.803 0.005 0.000 0.882 37 Q CB 1.113 29.854 28.738 0.004 0.000 1.235 37 Q HN 0.723 nan 8.270 nan 0.000 0.439 38 G N 1.126 109.928 108.800 0.003 0.000 2.166 38 G HA2 -0.342 3.619 3.960 0.003 0.000 0.260 38 G HA3 -0.342 3.619 3.960 0.003 0.000 0.260 38 G C 0.787 175.687 174.900 0.000 0.000 0.986 38 G CA 0.499 45.599 45.100 0.001 0.000 0.683 38 G HN 1.203 nan 8.290 nan 0.000 0.527 39 A N -0.214 122.608 122.820 0.003 0.000 1.930 39 A HA 0.410 4.732 4.320 0.003 0.000 0.217 39 A C 2.480 180.064 177.584 0.001 0.000 1.175 39 A CA 2.173 54.212 52.037 0.003 0.000 0.627 39 A CB -0.400 18.606 19.000 0.011 0.000 0.815 39 A HN 1.552 nan 8.150 nan 0.000 0.443 40 G N -1.189 107.614 108.800 0.004 0.000 3.189 40 G HA2 0.299 4.261 3.960 0.003 0.000 0.225 40 G HA3 0.299 4.261 3.960 0.003 0.000 0.225 40 G C 1.086 175.985 174.900 -0.002 0.000 1.159 40 G CA 0.644 45.746 45.100 0.003 0.000 0.763 40 G HN 0.193 nan 8.290 nan 0.000 0.549 41 V N 1.738 121.650 119.914 -0.003 0.000 2.231 41 V HA -0.161 3.961 4.120 0.003 0.000 0.248 41 V C 3.059 179.148 176.094 -0.009 0.000 1.054 41 V CA 2.422 64.719 62.300 -0.005 0.000 1.015 41 V CB -0.875 30.945 31.823 -0.005 0.000 0.638 41 V HN 0.398 nan 8.190 nan 0.000 0.444 42 G N -1.025 107.767 108.800 -0.013 0.000 2.535 42 G HA2 -0.047 3.915 3.960 0.003 0.000 0.218 42 G HA3 -0.047 3.915 3.960 0.003 0.000 0.218 42 G C 1.250 176.140 174.900 -0.018 0.000 1.122 42 G CA 0.841 45.930 45.100 -0.018 0.000 0.769 42 G HN 0.680 nan 8.290 nan 0.000 0.549 43 A N -0.571 122.241 122.820 -0.014 0.000 2.387 43 A HA 0.544 4.866 4.320 0.003 0.000 0.234 43 A C 1.455 179.037 177.584 -0.005 0.000 1.253 43 A CA 0.940 52.971 52.037 -0.010 0.000 0.894 43 A CB 0.066 19.061 19.000 -0.009 0.000 0.963 43 A HN 0.593 nan 8.150 nan 0.000 0.508 44 S N -1.112 114.585 115.700 -0.005 0.000 3.635 44 S HA -0.155 4.317 4.470 0.003 0.000 0.328 44 S C -0.025 174.576 174.600 0.002 0.000 1.135 44 S CA 1.103 59.302 58.200 -0.002 0.000 0.942 44 S CB -2.000 61.198 63.200 -0.003 0.000 0.930 44 S HN 0.603 nan 8.310 nan 0.000 0.512 45 I N 2.462 123.034 120.570 0.004 0.000 2.428 45 I HA 0.226 4.398 4.170 0.003 0.000 0.279 45 I C 0.933 177.055 176.117 0.007 0.000 1.040 45 I CA -0.375 60.930 61.300 0.008 0.000 1.171 45 I CB 1.233 39.242 38.000 0.014 0.000 1.312 45 I HN 0.284 nan 8.210 nan 0.000 0.470 46 T N -0.027 114.531 114.554 0.006 0.000 2.828 46 T HA 0.143 4.495 4.350 0.003 0.000 0.290 46 T C 0.919 175.623 174.700 0.007 0.000 1.019 46 T CA -0.585 61.518 62.100 0.005 0.000 1.031 46 T CB 1.383 70.253 68.868 0.004 0.000 1.001 46 T HN 0.420 nan 8.240 nan 0.000 0.531 47 D N 1.302 121.705 120.400 0.006 0.000 2.097 47 D HA -0.110 4.532 4.640 0.003 0.000 0.195 47 D C 1.532 177.835 176.300 0.006 0.000 0.989 47 D CA 1.631 55.635 54.000 0.006 0.000 0.827 47 D CB -0.291 40.512 40.800 0.005 0.000 0.966 47 D HN 0.699 nan 8.370 nan 0.000 0.456 48 D N 1.625 122.028 120.400 0.005 0.000 2.092 48 D HA -0.131 4.511 4.640 0.003 0.000 0.193 48 D C 2.099 178.403 176.300 0.006 0.000 0.994 48 D CA 1.561 55.565 54.000 0.005 0.000 0.828 48 D CB -0.460 40.342 40.800 0.004 0.000 0.963 48 D HN 0.161 nan 8.370 nan 0.000 0.450 49 A N 0.040 122.864 122.820 0.007 0.000 1.986 49 A HA -0.159 4.163 4.320 0.003 0.000 0.220 49 A C 2.017 179.608 177.584 0.010 0.000 1.171 49 A CA 1.098 53.139 52.037 0.008 0.000 0.640 49 A CB -0.585 18.420 19.000 0.008 0.000 0.811 49 A HN 0.178 nan 8.150 nan 0.000 0.451 50 L N -0.111 121.118 121.223 0.011 0.000 2.102 50 L HA -0.053 4.288 4.340 0.003 0.000 0.202 50 L C 2.937 179.813 176.870 0.010 0.000 1.076 50 L CA 2.557 57.404 54.840 0.012 0.000 0.761 50 L CB -1.085 40.982 42.059 0.013 0.000 0.921 50 L HN 0.604 nan 8.230 nan 0.000 0.444 51 T N -2.628 111.930 114.554 0.008 0.000 2.684 51 T HA -0.238 4.113 4.350 0.003 0.000 0.267 51 T C 1.898 176.602 174.700 0.007 0.000 1.036 51 T CA 1.168 63.271 62.100 0.006 0.000 1.148 51 T CB -0.984 67.887 68.868 0.005 0.000 0.863 51 T HN 0.272 nan 8.240 nan 0.000 0.436 52 A N 1.640 124.464 122.820 0.007 0.000 2.139 52 A HA 0.251 4.573 4.320 0.003 0.000 0.221 52 A C 2.546 180.135 177.584 0.009 0.000 1.159 52 A CA 1.722 53.764 52.037 0.007 0.000 0.662 52 A CB -1.062 17.942 19.000 0.007 0.000 0.796 52 A HN 0.835 nan 8.150 nan 0.000 0.463 53 A N -2.623 120.203 122.820 0.010 0.000 2.220 53 A HA 0.457 4.779 4.320 0.003 0.000 0.211 53 A C 1.640 179.231 177.584 0.011 0.000 1.176 53 A CA 1.190 53.235 52.037 0.012 0.000 0.834 53 A CB -0.238 18.771 19.000 0.015 0.000 0.868 53 A HN 1.736 nan 8.150 nan 0.000 0.488 54 G N -2.354 106.451 108.800 0.009 0.000 2.227 54 G HA2 0.249 4.211 3.960 0.003 0.000 0.168 54 G HA3 0.249 4.211 3.960 0.003 0.000 0.168 54 G C 0.273 175.176 174.900 0.006 0.000 1.006 54 G CA 0.013 45.119 45.100 0.009 0.000 0.684 54 G HN 1.342 nan 8.290 nan 0.000 0.489 55 A N 0.365 123.188 122.820 0.004 0.000 2.304 55 A HA 0.821 5.143 4.320 0.003 0.000 0.301 55 A C 0.551 178.136 177.584 0.001 0.000 1.132 55 A CA 0.662 52.699 52.037 -0.000 0.000 0.819 55 A CB 0.721 19.720 19.000 -0.001 0.000 1.094 55 A HN 0.602 nan 8.150 nan 0.000 0.492 56 T N 1.930 116.484 114.554 -0.000 0.000 2.934 56 T HA 0.502 4.854 4.350 0.003 0.000 0.283 56 T C -0.158 174.543 174.700 0.001 0.000 1.005 56 T CA -0.192 61.909 62.100 0.001 0.000 1.041 56 T CB 0.688 69.557 68.868 0.001 0.000 1.042 56 T HN 0.359 nan 8.240 nan 0.000 0.505 57 I N 2.339 122.911 120.570 0.002 0.000 2.460 57 I HA 0.386 4.558 4.170 0.003 0.000 0.277 57 I C 0.720 176.839 176.117 0.003 0.000 1.057 57 I CA -1.162 60.140 61.300 0.003 0.000 1.179 57 I CB -0.207 37.795 38.000 0.004 0.000 1.329 57 I HN 0.707 nan 8.210 nan 0.000 0.478 58 A N 4.195 127.017 122.820 0.004 0.000 2.466 58 A HA 0.333 4.655 4.320 0.003 0.000 0.238 58 A C 1.342 178.929 177.584 0.005 0.000 1.074 58 A CA 0.389 52.429 52.037 0.004 0.000 0.774 58 A CB 0.384 19.387 19.000 0.005 0.000 1.015 58 A HN 0.781 nan 8.150 nan 0.000 0.498 59 S N 0.272 115.975 115.700 0.004 0.000 2.446 59 S HA 0.101 4.573 4.470 0.003 0.000 0.225 59 S C 0.853 175.455 174.600 0.004 0.000 1.016 59 S CA 0.924 59.127 58.200 0.004 0.000 0.943 59 S CB -0.538 62.664 63.200 0.003 0.000 0.786 59 S HN 1.416 nan 8.310 nan 0.000 0.508 60 T N -2.840 111.717 114.554 0.005 0.000 2.916 60 T HA 0.826 5.178 4.350 0.003 0.000 0.292 60 T C 1.054 175.759 174.700 0.007 0.000 1.064 60 T CA -0.383 61.721 62.100 0.006 0.000 1.011 60 T CB 1.490 70.361 68.868 0.005 0.000 1.152 60 T HN 0.117 nan 8.240 nan 0.000 0.510 61 A N 1.063 123.888 122.820 0.008 0.000 1.902 61 A HA 0.225 4.546 4.320 0.003 0.000 0.217 61 A C 2.585 180.177 177.584 0.012 0.000 1.181 61 A CA 2.083 54.127 52.037 0.011 0.000 0.623 61 A CB -1.568 17.439 19.000 0.011 0.000 0.818 61 A HN 1.366 nan 8.150 nan 0.000 0.443 62 A N -0.781 122.045 122.820 0.010 0.000 1.865 62 A HA -0.274 4.048 4.320 0.003 0.000 0.217 62 A C 2.123 179.713 177.584 0.011 0.000 1.191 62 A CA 1.870 53.913 52.037 0.011 0.000 0.623 62 A CB -0.689 18.316 19.000 0.009 0.000 0.826 62 A HN 0.642 nan 8.150 nan 0.000 0.444 63 Q N -1.039 118.767 119.800 0.009 0.000 2.226 63 Q HA -0.038 4.304 4.340 0.003 0.000 0.204 63 Q C 2.293 178.299 176.000 0.009 0.000 0.975 63 Q CA 1.059 56.867 55.803 0.008 0.000 0.866 63 Q CB -0.299 28.443 28.738 0.006 0.000 0.915 63 Q HN 0.724 nan 8.270 nan 0.000 0.440 64 A N -0.036 122.790 122.820 0.010 0.000 1.898 64 A HA -0.107 4.215 4.320 0.003 0.000 0.214 64 A C 1.772 179.364 177.584 0.013 0.000 1.183 64 A CA 0.939 52.982 52.037 0.010 0.000 0.622 64 A CB -0.132 18.875 19.000 0.012 0.000 0.824 64 A HN 0.219 nan 8.150 nan 0.000 0.444 65 L N -0.422 120.812 121.223 0.017 0.000 2.162 65 L HA -0.006 4.336 4.340 0.003 0.000 0.205 65 L C 2.520 179.403 176.870 0.021 0.000 1.086 65 L CA 1.666 56.519 54.840 0.022 0.000 0.778 65 L CB -1.101 40.974 42.059 0.027 0.000 0.928 65 L HN 0.491 nan 8.230 nan 0.000 0.446 66 S N 1.149 116.860 115.700 0.017 0.000 2.426 66 S HA -0.373 4.099 4.470 0.003 0.000 0.332 66 S C 1.286 175.896 174.600 0.017 0.000 1.213 66 S CA 2.631 60.841 58.200 0.015 0.000 1.436 66 S CB -0.497 62.710 63.200 0.012 0.000 1.351 66 S HN 0.694 nan 8.310 nan 0.000 0.474 67 Q N 0.514 120.324 119.800 0.017 0.000 2.263 67 Q HA 0.738 5.080 4.340 0.003 0.000 0.337 67 Q C -0.307 175.707 176.000 0.023 0.000 0.906 67 Q CA -0.045 55.769 55.803 0.018 0.000 1.124 67 Q CB 0.669 29.415 28.738 0.014 0.000 1.255 67 Q HN 0.570 nan 8.270 nan 0.000 0.435 68 A N 0.573 123.410 122.820 0.027 0.000 2.309 68 A HA 0.237 4.559 4.320 0.003 0.000 0.298 68 A C 0.203 177.816 177.584 0.048 0.000 1.165 68 A CA -0.533 51.524 52.037 0.032 0.000 0.821 68 A CB 0.554 19.568 19.000 0.024 0.000 1.102 68 A HN 0.361 nan 8.150 nan 0.000 0.500 69 D N 0.746 121.184 120.400 0.064 0.000 2.249 69 D HA 0.074 4.716 4.640 0.003 0.000 0.205 69 D C 0.022 176.388 176.300 0.110 0.000 0.962 69 D CA 1.320 55.370 54.000 0.084 0.000 0.860 69 D CB 0.452 41.305 40.800 0.089 0.000 0.955 69 D HN 0.265 nan 8.370 nan 0.000 0.505 70 V N 1.051 121.022 119.914 0.095 0.000 2.789 70 V HA 0.356 4.478 4.120 0.003 0.000 0.311 70 V C -0.234 175.882 176.094 0.036 0.000 1.073 70 V CA -0.794 61.561 62.300 0.092 0.000 0.921 70 V CB 2.985 34.831 31.823 0.038 0.000 1.009 70 V HN -0.278 nan 8.190 nan 0.000 0.426 71 V N 2.399 122.395 119.914 0.137 0.000 2.656 71 V HA 0.575 4.697 4.120 0.003 0.000 0.307 71 V C -1.476 174.853 176.094 0.392 0.000 1.051 71 V CA -0.574 61.823 62.300 0.160 0.000 0.893 71 V CB 2.299 34.206 31.823 0.140 0.000 0.999 71 V HN 0.842 nan 8.190 nan 0.000 0.426 72 W N 3.658 124.990 121.300 0.054 0.000 2.600 72 W HA 0.752 5.414 4.660 0.003 0.000 0.325 72 W C -0.066 176.491 176.519 0.064 0.000 1.034 72 W CA -1.294 56.096 57.345 0.075 0.000 1.226 72 W CB 1.646 31.144 29.460 0.063 0.000 1.379 72 W HN 0.399 nan 8.180 nan 0.000 0.466 73 K N 0.891 121.438 120.400 0.245 0.000 2.466 73 K HA 0.457 4.779 4.320 0.003 0.000 0.260 73 K C 0.492 177.112 176.600 0.034 0.000 1.011 73 K CA -0.647 55.707 56.287 0.112 0.000 0.871 73 K CB 2.903 35.455 32.500 0.087 0.000 1.404 73 K HN 0.149 nan 8.250 nan 0.000 0.450 74 V N -1.587 118.246 119.914 -0.136 0.000 2.391 74 V HA 0.115 4.237 4.120 0.003 0.000 0.237 74 V C 0.409 176.467 176.094 -0.060 0.000 1.046 74 V CA 0.539 62.606 62.300 -0.388 0.000 1.053 74 V CB -0.110 31.300 31.823 -0.689 0.000 0.704 74 V HN 0.567 nan 8.190 nan 0.000 0.475 75 Q N 1.416 121.182 119.800 -0.056 0.000 2.212 75 Q HA 0.378 4.720 4.340 0.003 0.000 0.238 75 Q C -0.149 175.845 176.000 -0.009 0.000 0.955 75 Q CA -0.755 55.035 55.803 -0.022 0.000 0.906 75 Q CB 1.527 30.235 28.738 -0.049 0.000 1.215 75 Q HN 0.732 nan 8.270 nan 0.000 0.478 76 R N 1.070 121.551 120.500 -0.031 0.000 2.679 76 R HA 0.219 4.561 4.340 0.003 0.000 0.268 76 R C -2.308 173.987 176.300 -0.009 0.000 1.044 76 R CA -1.174 54.917 56.100 -0.015 0.000 1.105 76 R CB -0.485 29.791 30.300 -0.040 0.000 0.989 76 R HN 0.246 nan 8.270 nan 0.000 0.447 77 P HA -0.003 nan 4.420 nan 0.000 0.271 77 P C -0.456 176.842 177.300 -0.003 0.000 1.218 77 P CA 0.018 63.122 63.100 0.007 0.000 0.780 77 P CB 0.749 32.461 31.700 0.019 0.000 0.901 78 M N 1.585 121.183 119.600 -0.004 0.000 2.241 78 M HA 0.206 4.688 4.480 0.003 0.000 0.335 78 M C 1.253 177.551 176.300 -0.004 0.000 1.122 78 M CA 0.248 55.543 55.300 -0.007 0.000 1.164 78 M CB 0.505 33.101 32.600 -0.007 0.000 1.459 78 M HN 0.419 nan 8.290 nan 0.000 0.461 79 T N -1.151 113.399 114.554 -0.006 0.000 2.937 79 T HA 0.628 4.980 4.350 0.003 0.000 0.283 79 T C 0.948 175.646 174.700 -0.004 0.000 1.012 79 T CA -0.470 61.627 62.100 -0.004 0.000 0.997 79 T CB 1.408 70.272 68.868 -0.006 0.000 1.136 79 T HN 0.661 nan 8.240 nan 0.000 0.551 80 A N 0.034 122.852 122.820 -0.002 0.000 1.933 80 A HA -0.010 4.312 4.320 0.003 0.000 0.218 80 A C 2.101 179.683 177.584 -0.003 0.000 1.175 80 A CA 1.740 53.776 52.037 -0.002 0.000 0.628 80 A CB -1.224 17.775 19.000 -0.001 0.000 0.814 80 A HN 0.903 nan 8.150 nan 0.000 0.444 81 E N 0.187 120.384 120.200 -0.005 0.000 2.401 81 E HA -0.118 4.234 4.350 0.003 0.000 0.199 81 E C 1.305 177.901 176.600 -0.007 0.000 1.023 81 E CA 1.045 57.441 56.400 -0.006 0.000 0.859 81 E CB -0.155 29.541 29.700 -0.007 0.000 0.780 81 E HN 0.754 nan 8.360 nan 0.000 0.523 82 E N -2.119 118.077 120.200 -0.007 0.000 2.498 82 E HA 0.228 4.580 4.350 0.003 0.000 0.203 82 E C 0.892 177.488 176.600 -0.007 0.000 1.013 82 E CA 0.311 56.706 56.400 -0.008 0.000 0.927 82 E CB 0.870 30.564 29.700 -0.010 0.000 1.012 82 E HN 0.295 nan 8.360 nan 0.000 0.482 83 G N 1.207 110.004 108.800 -0.005 0.000 2.232 83 G HA2 -0.209 3.753 3.960 0.003 0.000 0.226 83 G HA3 -0.209 3.753 3.960 0.003 0.000 0.226 83 G C 0.448 175.346 174.900 -0.003 0.000 0.996 83 G CA 0.235 45.333 45.100 -0.004 0.000 0.626 83 G HN 0.195 nan 8.290 nan 0.000 0.509 84 T N 1.022 115.574 114.554 -0.003 0.000 3.050 84 T HA 0.439 4.790 4.350 0.003 0.000 0.310 84 T C -1.679 173.020 174.700 -0.000 0.000 0.978 84 T CA -0.499 61.600 62.100 -0.001 0.000 1.013 84 T CB 1.981 70.847 68.868 -0.002 0.000 1.000 84 T HN 0.116 nan 8.240 nan 0.000 0.447 85 D N 2.555 122.956 120.400 0.001 0.000 2.435 85 D HA 0.153 4.795 4.640 0.003 0.000 0.230 85 D C 0.958 177.262 176.300 0.006 0.000 1.215 85 D CA -0.038 53.964 54.000 0.003 0.000 0.947 85 D CB 0.703 41.504 40.800 0.003 0.000 1.048 85 D HN 0.556 nan 8.370 nan 0.000 0.512 86 E N 1.438 121.642 120.200 0.007 0.000 2.250 86 E HA -0.068 4.284 4.350 0.003 0.000 0.192 86 E C 1.880 178.489 176.600 0.016 0.000 0.986 86 E CA 0.168 56.575 56.400 0.011 0.000 0.849 86 E CB 0.585 30.292 29.700 0.011 0.000 0.797 86 E HN 0.347 nan 8.360 nan 0.000 0.482 87 V N 0.157 120.079 119.914 0.013 0.000 2.970 87 V HA 0.003 4.125 4.120 0.003 0.000 0.260 87 V C 1.906 178.009 176.094 0.016 0.000 1.100 87 V CA 1.566 63.876 62.300 0.016 0.000 1.122 87 V CB -0.025 31.805 31.823 0.012 0.000 0.721 87 V HN 0.202 nan 8.190 nan 0.000 0.483 88 A N 0.023 122.850 122.820 0.012 0.000 2.014 88 A HA 0.063 4.384 4.320 0.003 0.000 0.218 88 A C 1.949 179.542 177.584 0.014 0.000 1.163 88 A CA 1.538 53.582 52.037 0.011 0.000 0.652 88 A CB -0.447 18.558 19.000 0.008 0.000 0.808 88 A HN 0.517 nan 8.150 nan 0.000 0.449 89 L N 0.065 121.297 121.223 0.016 0.000 2.156 89 L HA 0.105 4.447 4.340 0.003 0.000 0.208 89 L C 0.943 177.827 176.870 0.022 0.000 1.095 89 L CA 0.719 55.569 54.840 0.017 0.000 0.770 89 L CB -0.836 41.233 42.059 0.018 0.000 0.914 89 L HN 0.312 nan 8.230 nan 0.000 0.439 90 I N 0.912 121.498 120.570 0.027 0.000 2.598 90 I HA -0.065 4.107 4.170 0.003 0.000 0.284 90 I C 1.001 177.136 176.117 0.030 0.000 1.140 90 I CA -0.048 61.273 61.300 0.034 0.000 1.420 90 I CB 0.079 38.104 38.000 0.042 0.000 1.387 90 I HN 0.119 nan 8.210 nan 0.000 0.553 91 K N 6.882 127.301 120.400 0.032 0.000 2.485 91 K HA -0.034 4.288 4.320 0.003 0.000 0.277 91 K C 0.285 176.903 176.600 0.029 0.000 0.990 91 K CA -0.209 56.095 56.287 0.028 0.000 0.994 91 K CB 0.551 33.069 32.500 0.030 0.000 0.906 91 K HN 0.607 nan 8.250 nan 0.000 0.488 92 E N 2.539 122.753 120.200 0.023 0.000 2.414 92 E HA 0.005 4.357 4.350 0.003 0.000 0.263 92 E C 0.563 177.178 176.600 0.025 0.000 1.000 92 E CA 1.020 57.432 56.400 0.021 0.000 0.914 92 E CB 0.104 29.814 29.700 0.016 0.000 0.948 92 E HN 0.854 nan 8.360 nan 0.000 0.444 93 G N 2.420 111.235 108.800 0.026 0.000 2.184 93 G HA2 -0.336 3.626 3.960 0.003 0.000 0.264 93 G HA3 -0.336 3.626 3.960 0.003 0.000 0.264 93 G C 0.413 175.340 174.900 0.045 0.000 0.975 93 G CA 0.271 45.389 45.100 0.030 0.000 0.642 93 G HN 0.866 nan 8.290 nan 0.000 0.536 94 A N -1.021 121.830 122.820 0.050 0.000 2.262 94 A HA 0.742 5.063 4.320 0.003 0.000 0.273 94 A C 0.474 178.114 177.584 0.093 0.000 1.202 94 A CA 0.620 52.700 52.037 0.072 0.000 0.811 94 A CB 0.744 19.785 19.000 0.069 0.000 1.159 94 A HN 1.177 nan 8.150 nan 0.000 0.505 95 V N 0.092 120.087 119.914 0.135 0.000 2.540 95 V HA 0.469 4.591 4.120 0.003 0.000 0.302 95 V C -0.797 175.431 176.094 0.223 0.000 1.035 95 V CA -0.395 62.023 62.300 0.196 0.000 0.873 95 V CB 1.221 33.214 31.823 0.284 0.000 0.992 95 V HN 0.753 nan 8.190 nan 0.000 0.428 96 L N 6.142 127.493 121.223 0.214 0.000 2.346 96 L HA 0.776 5.118 4.340 0.003 0.000 0.276 96 L C -0.615 176.431 176.870 0.293 0.000 1.006 96 L CA -0.161 54.814 54.840 0.225 0.000 0.817 96 L CB 1.704 43.843 42.059 0.133 0.000 1.272 96 L HN 0.673 nan 8.230 nan 0.000 0.421 97 M N 6.006 125.795 119.600 0.315 0.000 2.263 97 M HA 0.658 5.140 4.480 0.003 0.000 0.295 97 M C -1.061 175.317 176.300 0.129 0.000 1.028 97 M CA -0.474 54.963 55.300 0.228 0.000 0.921 97 M CB 1.837 34.564 32.600 0.211 0.000 1.601 97 M HN 0.946 nan 8.290 nan 0.000 0.440 98 C N -0.911 118.446 119.300 0.096 0.000 3.132 98 C HA 0.304 4.766 4.460 0.003 0.000 0.336 98 C C -0.814 174.292 174.990 0.195 0.000 1.387 98 C CA -1.078 58.041 59.018 0.167 0.000 1.202 98 C CB 1.430 29.260 27.740 0.148 0.000 1.451 98 C HN 1.010 nan 8.230 nan 0.000 0.433 99 H N 1.080 120.242 119.070 0.153 0.000 3.014 99 H HA 0.371 4.929 4.556 0.003 0.000 0.266 99 H C 0.773 176.122 175.328 0.037 0.000 1.455 99 H CA -0.342 55.765 56.048 0.098 0.000 1.402 99 H CB 0.382 30.241 29.762 0.162 0.000 1.626 99 H HN 0.585 nan 8.280 nan 0.000 0.520 100 L N 3.557 124.840 121.223 0.100 0.000 2.072 100 L HA -0.012 4.330 4.340 0.003 0.000 0.205 100 L C 1.672 178.489 176.870 -0.088 0.000 1.079 100 L CA 1.199 56.036 54.840 -0.006 0.000 0.752 100 L CB -0.121 41.938 42.059 -0.000 0.000 0.906 100 L HN 1.007 nan 8.230 nan 0.000 0.436 101 G N -1.117 107.624 108.800 -0.098 0.000 2.198 101 G HA2 -0.309 3.652 3.960 0.003 0.000 0.257 101 G HA3 -0.309 3.652 3.960 0.003 0.000 0.257 101 G C 0.958 175.806 174.900 -0.086 0.000 1.042 101 G CA 0.575 45.597 45.100 -0.130 0.000 0.791 101 G HN 0.501 nan 8.290 nan 0.000 0.502 102 A N 0.022 122.795 122.820 -0.078 0.000 1.849 102 A HA -0.011 4.311 4.320 0.003 0.000 0.217 102 A C 2.476 179.996 177.584 -0.107 0.000 1.202 102 A CA 1.899 53.879 52.037 -0.095 0.000 0.629 102 A CB -0.517 18.407 19.000 -0.127 0.000 0.834 102 A HN 1.063 nan 8.150 nan 0.000 0.447 103 L N -0.988 120.152 121.223 -0.138 0.000 2.450 103 L HA -0.146 4.195 4.340 0.003 0.000 0.225 103 L C 2.212 179.043 176.870 -0.064 0.000 1.145 103 L CA 1.639 56.410 54.840 -0.115 0.000 0.801 103 L CB -0.506 41.486 42.059 -0.111 0.000 0.924 103 L HN 0.570 nan 8.230 nan 0.000 0.447 104 T N -1.947 112.571 114.554 -0.060 0.000 3.043 104 T HA 0.157 4.509 4.350 0.003 0.000 0.272 104 T C 0.577 175.250 174.700 -0.045 0.000 0.990 104 T CA -0.207 61.866 62.100 -0.045 0.000 0.897 104 T CB 0.045 68.888 68.868 -0.042 0.000 1.111 104 T HN 0.183 nan 8.240 nan 0.000 0.529 105 N N 1.624 120.294 118.700 -0.050 0.000 2.703 105 N HA 0.231 4.973 4.740 0.003 0.000 0.283 105 N C 0.795 176.283 175.510 -0.037 0.000 1.851 105 N CA -0.243 52.780 53.050 -0.044 0.000 0.826 105 N CB 0.876 39.332 38.487 -0.053 0.000 1.239 105 N HN 0.227 nan 8.380 nan 0.000 0.495 106 R N 1.159 121.640 120.500 -0.031 0.000 2.139 106 R HA -0.088 4.254 4.340 0.003 0.000 0.243 106 R C -0.908 175.380 176.300 -0.020 0.000 1.145 106 R CA 1.634 57.719 56.100 -0.024 0.000 0.976 106 R CB -0.338 29.953 30.300 -0.017 0.000 0.866 106 R HN 0.187 nan 8.270 nan 0.000 0.449 107 P HA -0.174 nan 4.420 nan 0.000 0.215 107 P C 1.407 178.698 177.300 -0.015 0.000 1.157 107 P CA 0.976 64.067 63.100 -0.015 0.000 0.868 107 P CB -0.027 31.664 31.700 -0.015 0.000 0.788 108 V N -0.299 119.604 119.914 -0.019 0.000 2.407 108 V HA -0.194 3.928 4.120 0.003 0.000 0.248 108 V C 2.187 178.271 176.094 -0.016 0.000 1.055 108 V CA 1.803 64.093 62.300 -0.017 0.000 1.049 108 V CB -0.903 30.907 31.823 -0.022 0.000 0.662 108 V HN -0.101 nan 8.190 nan 0.000 0.455 109 V N 0.014 119.916 119.914 -0.021 0.000 2.490 109 V HA -0.243 3.879 4.120 0.003 0.000 0.250 109 V C 2.338 178.423 176.094 -0.014 0.000 1.061 109 V CA 2.280 64.568 62.300 -0.021 0.000 1.064 109 V CB -0.694 31.113 31.823 -0.026 0.000 0.670 109 V HN 0.667 nan 8.190 nan 0.000 0.461 110 E N 0.475 120.669 120.200 -0.011 0.000 2.046 110 E HA -0.096 4.256 4.350 0.003 0.000 0.190 110 E C 2.401 178.998 176.600 -0.006 0.000 0.982 110 E CA 1.108 57.504 56.400 -0.007 0.000 0.800 110 E CB -0.387 29.310 29.700 -0.006 0.000 0.756 110 E HN 0.566 nan 8.360 nan 0.000 0.449 111 A N 1.561 124.378 122.820 -0.006 0.000 1.892 111 A HA -0.214 4.108 4.320 0.003 0.000 0.218 111 A C 2.234 179.817 177.584 -0.001 0.000 1.188 111 A CA 1.377 53.413 52.037 -0.003 0.000 0.631 111 A CB -0.816 18.183 19.000 -0.003 0.000 0.822 111 A HN 0.141 nan 8.150 nan 0.000 0.447 112 L N -0.963 120.259 121.223 -0.003 0.000 2.093 112 L HA -0.138 4.204 4.340 0.003 0.000 0.208 112 L C 2.713 179.581 176.870 -0.004 0.000 1.085 112 L CA 1.656 56.495 54.840 -0.001 0.000 0.755 112 L CB -0.858 41.198 42.059 -0.006 0.000 0.904 112 L HN 0.341 nan 8.230 nan 0.000 0.435 113 T N -0.886 113.664 114.554 -0.007 0.000 2.867 113 T HA -0.116 4.235 4.350 0.003 0.000 0.268 113 T C 1.905 176.604 174.700 -0.002 0.000 1.057 113 T CA 0.831 62.926 62.100 -0.007 0.000 1.136 113 T CB -0.049 68.815 68.868 -0.007 0.000 0.874 113 T HN 0.115 nan 8.240 nan 0.000 0.466 114 K N 1.242 121.642 120.400 -0.000 0.000 2.283 114 K HA 0.077 4.399 4.320 0.003 0.000 0.202 114 K C 1.762 178.364 176.600 0.004 0.000 1.048 114 K CA 0.792 57.080 56.287 0.002 0.000 0.948 114 K CB -0.055 32.446 32.500 0.002 0.000 0.742 114 K HN 0.341 nan 8.250 nan 0.000 0.458 115 R N 0.658 121.161 120.500 0.005 0.000 2.466 115 R HA 0.136 4.478 4.340 0.003 0.000 0.279 115 R C -0.267 176.039 176.300 0.009 0.000 0.976 115 R CA -0.148 55.957 56.100 0.008 0.000 1.081 115 R CB 0.206 30.513 30.300 0.011 0.000 1.215 115 R HN 0.036 nan 8.270 nan 0.000 0.546 116 K N 1.179 121.582 120.400 0.006 0.000 3.071 116 K HA -0.177 4.145 4.320 0.003 0.000 0.262 116 K C -0.457 176.147 176.600 0.007 0.000 0.977 116 K CA 0.664 56.954 56.287 0.005 0.000 0.721 116 K CB -1.291 31.214 32.500 0.008 0.000 1.293 116 K HN 0.345 nan 8.250 nan 0.000 0.475 117 I N 1.154 121.726 120.570 0.003 0.000 2.342 117 I HA 0.047 4.219 4.170 0.003 0.000 0.291 117 I C 0.849 176.953 176.117 -0.021 0.000 1.010 117 I CA -0.379 60.925 61.300 0.007 0.000 1.308 117 I CB 1.510 39.519 38.000 0.015 0.000 1.400 117 I HN -0.017 nan 8.210 nan 0.000 0.488 118 T N 6.255 120.795 114.554 -0.024 0.000 2.737 118 T HA 0.428 4.780 4.350 0.003 0.000 0.296 118 T C 0.108 174.701 174.700 -0.178 0.000 0.922 118 T CA -0.381 61.647 62.100 -0.120 0.000 1.079 118 T CB 0.625 69.447 68.868 -0.078 0.000 0.892 118 T HN 0.682 nan 8.240 nan 0.000 0.514 119 A N 4.108 126.770 122.820 -0.264 0.000 2.318 119 A HA 0.677 4.999 4.320 0.003 0.000 0.317 119 A C -1.258 176.133 177.584 -0.321 0.000 1.159 119 A CA -0.708 51.218 52.037 -0.185 0.000 0.799 119 A CB 0.596 19.555 19.000 -0.069 0.000 1.194 119 A HN 0.805 nan 8.150 nan 0.000 0.479 120 Y N 1.496 121.839 120.300 0.073 0.000 2.369 120 Y HA 0.500 5.052 4.550 0.003 0.000 0.337 120 Y C 0.732 176.608 175.900 -0.039 0.000 0.961 120 Y CA -0.416 57.709 58.100 0.041 0.000 1.186 120 Y CB 1.745 40.277 38.460 0.120 0.000 1.139 120 Y HN 0.769 nan 8.280 nan 0.000 0.494 121 A N 4.388 127.240 122.820 0.053 0.000 2.415 121 A HA 0.263 4.585 4.320 0.003 0.000 0.309 121 A C 1.195 178.739 177.584 -0.066 0.000 1.356 121 A CA -0.496 51.544 52.037 0.005 0.000 0.998 121 A CB 0.104 19.097 19.000 -0.012 0.000 1.145 121 A HN 0.946 nan 8.150 nan 0.000 0.545 122 M N 1.838 121.360 119.600 -0.130 0.000 2.195 122 M HA -0.194 4.288 4.480 0.003 0.000 0.260 122 M C 2.265 178.432 176.300 -0.222 0.000 1.066 122 M CA 2.118 57.247 55.300 -0.285 0.000 1.089 122 M CB -0.371 32.025 32.600 -0.340 0.000 1.377 122 M HN 0.882 nan 8.290 nan 0.000 0.411 123 E N -0.501 119.645 120.200 -0.091 0.000 2.338 123 E HA -0.177 4.174 4.350 0.003 0.000 0.197 123 E C 1.285 177.856 176.600 -0.049 0.000 1.007 123 E CA 1.029 57.389 56.400 -0.066 0.000 0.849 123 E CB -0.578 29.212 29.700 0.150 0.000 0.774 123 E HN 0.548 nan 8.360 nan 0.000 0.506 124 L N 0.832 122.025 121.223 -0.050 0.000 2.653 124 L HA 0.238 4.580 4.340 0.003 0.000 0.231 124 L C 0.899 177.755 176.870 -0.023 0.000 1.153 124 L CA -0.687 54.144 54.840 -0.016 0.000 0.933 124 L CB -0.154 41.913 42.059 0.012 0.000 1.175 124 L HN 0.073 nan 8.230 nan 0.000 0.473 125 M N 1.849 121.397 119.600 -0.087 0.000 2.248 125 M HA 0.097 4.579 4.480 0.003 0.000 0.343 125 M C -2.138 174.148 176.300 -0.024 0.000 1.243 125 M CA -1.399 53.849 55.300 -0.086 0.000 1.025 125 M CB -0.045 32.468 32.600 -0.146 0.000 1.759 125 M HN -0.210 nan 8.290 nan 0.000 0.452 126 P HA 0.136 nan 4.420 nan 0.000 0.271 126 P C -1.143 176.161 177.300 0.007 0.000 1.216 126 P CA 0.069 63.182 63.100 0.021 0.000 0.776 126 P CB 0.333 32.058 31.700 0.040 0.000 0.881 127 R N 3.467 123.970 120.500 0.006 0.000 3.268 127 R HA 0.291 4.633 4.340 0.003 0.000 0.217 127 R C 0.266 176.568 176.300 0.003 0.000 1.568 127 R CA -0.094 56.005 56.100 -0.001 0.000 1.322 127 R CB -0.820 29.480 30.300 0.000 0.000 1.280 127 R HN 0.557 nan 8.270 nan 0.000 0.667 128 I N -2.614 117.959 120.570 0.005 0.000 2.608 128 I HA 0.328 4.500 4.170 0.003 0.000 0.295 128 I C 0.788 176.907 176.117 0.003 0.000 1.049 128 I CA -0.825 60.479 61.300 0.007 0.000 1.063 128 I CB 2.452 40.462 38.000 0.015 0.000 1.248 128 I HN 0.038 nan 8.210 nan 0.000 0.424 129 S N 3.477 119.178 115.700 0.001 0.000 2.400 129 S HA -0.251 4.220 4.470 0.003 0.000 0.234 129 S C 1.682 176.281 174.600 -0.002 0.000 1.049 129 S CA 2.437 60.636 58.200 -0.002 0.000 1.039 129 S CB -0.563 62.636 63.200 -0.002 0.000 0.856 129 S HN 0.861 nan 8.310 nan 0.000 0.465 130 R N 0.862 121.364 120.500 0.003 0.000 2.299 130 R HA 0.330 4.672 4.340 0.003 0.000 0.197 130 R C 1.312 177.619 176.300 0.011 0.000 0.971 130 R CA 0.871 56.974 56.100 0.005 0.000 1.030 130 R CB -0.088 30.216 30.300 0.006 0.000 0.932 130 R HN 0.288 nan 8.270 nan 0.000 0.477 131 A N 0.738 123.566 122.820 0.012 0.000 2.503 131 A HA 0.161 4.483 4.320 0.003 0.000 0.263 131 A C 1.386 178.963 177.584 -0.013 0.000 1.258 131 A CA -0.459 51.588 52.037 0.016 0.000 0.936 131 A CB 0.187 19.204 19.000 0.029 0.000 1.070 131 A HN 0.326 nan 8.150 nan 0.000 0.522 132 Q N 0.327 120.117 119.800 -0.016 0.000 2.170 132 Q HA -0.153 4.189 4.340 0.003 0.000 0.203 132 Q C 2.078 178.054 176.000 -0.041 0.000 0.976 132 Q CA 1.773 57.559 55.803 -0.029 0.000 0.858 132 Q CB -0.193 28.532 28.738 -0.022 0.000 0.907 132 Q HN 0.788 nan 8.270 nan 0.000 0.433 133 S N -0.620 115.062 115.700 -0.031 0.000 2.562 133 S HA 0.047 4.519 4.470 0.003 0.000 0.221 133 S C 1.425 175.990 174.600 -0.058 0.000 0.975 133 S CA 0.305 58.482 58.200 -0.039 0.000 0.918 133 S CB 0.062 63.249 63.200 -0.021 0.000 0.772 133 S HN 0.258 nan 8.310 nan 0.000 0.531 134 M N 1.494 121.060 119.600 -0.056 0.000 2.484 134 M HA 0.355 4.837 4.480 0.003 0.000 0.307 134 M C -0.504 175.690 176.300 -0.176 0.000 1.149 134 M CA -0.183 55.066 55.300 -0.085 0.000 0.972 134 M CB 0.346 32.964 32.600 0.029 0.000 1.400 134 M HN 0.061 nan 8.290 nan 0.000 0.508 135 D N 1.536 121.838 120.400 -0.163 0.000 2.392 135 D HA 0.235 4.877 4.640 0.003 0.000 0.228 135 D C 0.911 177.072 176.300 -0.232 0.000 1.074 135 D CA -0.344 53.546 54.000 -0.183 0.000 0.838 135 D CB 0.903 41.635 40.800 -0.114 0.000 1.067 135 D HN 0.421 nan 8.370 nan 0.000 0.511 136 I N 0.864 121.234 120.570 -0.334 0.000 2.876 136 I HA -0.000 4.171 4.170 0.003 0.000 0.264 136 I C 1.115 177.092 176.117 -0.233 0.000 1.204 136 I CA 0.032 61.100 61.300 -0.386 0.000 1.485 136 I CB -0.018 37.582 38.000 -0.668 0.000 1.103 136 I HN 0.258 nan 8.210 nan 0.000 0.446 137 L N 1.918 123.016 121.223 -0.208 0.000 2.042 137 L HA -0.180 4.162 4.340 0.003 0.000 0.210 137 L C 2.955 179.780 176.870 -0.074 0.000 1.076 137 L CA 2.372 57.132 54.840 -0.133 0.000 0.749 137 L CB -0.928 41.070 42.059 -0.102 0.000 0.893 137 L HN 0.611 nan 8.230 nan 0.000 0.432 138 S N -2.158 113.498 115.700 -0.073 0.000 2.439 138 S HA -0.085 4.386 4.470 0.003 0.000 0.224 138 S C 2.116 176.697 174.600 -0.032 0.000 1.029 138 S CA 0.684 58.860 58.200 -0.041 0.000 0.946 138 S CB -0.540 62.637 63.200 -0.037 0.000 0.797 138 S HN 0.495 nan 8.310 nan 0.000 0.504 139 S N 1.828 117.496 115.700 -0.053 0.000 2.382 139 S HA -0.113 4.359 4.470 0.003 0.000 0.228 139 S C 1.985 176.589 174.600 0.006 0.000 1.027 139 S CA 0.797 58.978 58.200 -0.030 0.000 0.991 139 S CB -0.568 62.600 63.200 -0.052 0.000 0.823 139 S HN 0.501 nan 8.310 nan 0.000 0.469 140 Q N 1.535 121.343 119.800 0.015 0.000 2.062 140 Q HA 0.162 4.504 4.340 0.003 0.000 0.196 140 Q C 2.550 178.578 176.000 0.046 0.000 0.967 140 Q CA 1.378 57.212 55.803 0.050 0.000 0.832 140 Q CB -0.988 27.794 28.738 0.075 0.000 0.899 140 Q HN 0.596 nan 8.270 nan 0.000 0.442 141 S N 1.867 117.586 115.700 0.031 0.000 2.383 141 S HA -0.143 4.329 4.470 0.003 0.000 0.229 141 S C 1.708 176.338 174.600 0.050 0.000 1.030 141 S CA 1.152 59.376 58.200 0.040 0.000 1.002 141 S CB -0.309 62.907 63.200 0.027 0.000 0.829 141 S HN 0.441 nan 8.310 nan 0.000 0.467 142 N N 1.345 120.071 118.700 0.042 0.000 2.120 142 N HA -0.074 4.668 4.740 0.003 0.000 0.188 142 N C 1.672 177.233 175.510 0.086 0.000 1.024 142 N CA 1.068 54.150 53.050 0.052 0.000 0.852 142 N CB -0.159 38.344 38.487 0.028 0.000 1.003 142 N HN 0.367 nan 8.380 nan 0.000 0.424 143 L N 0.607 121.879 121.223 0.081 0.000 2.141 143 L HA -0.043 4.299 4.340 0.003 0.000 0.209 143 L C 2.664 179.632 176.870 0.165 0.000 1.094 143 L CA 0.857 55.773 54.840 0.127 0.000 0.763 143 L CB -0.479 41.631 42.059 0.085 0.000 0.908 143 L HN 0.184 nan 8.230 nan 0.000 0.437 144 A N 0.545 123.428 122.820 0.104 0.000 1.930 144 A HA -0.084 4.238 4.320 0.003 0.000 0.217 144 A C 2.407 180.037 177.584 0.076 0.000 1.175 144 A CA 1.575 53.661 52.037 0.081 0.000 0.627 144 A CB -1.048 17.991 19.000 0.065 0.000 0.815 144 A HN 0.420 nan 8.150 nan 0.000 0.443 145 G N -1.495 107.360 108.800 0.091 0.000 2.422 145 G HA2 -0.254 3.708 3.960 0.003 0.000 0.218 145 G HA3 -0.254 3.708 3.960 0.003 0.000 0.218 145 G C 1.523 176.473 174.900 0.083 0.000 1.146 145 G CA 1.273 46.422 45.100 0.083 0.000 0.769 145 G HN 0.606 nan 8.290 nan 0.000 0.547 146 Y N 1.822 122.137 120.300 0.025 0.000 2.114 146 Y HA -0.141 4.410 4.550 0.003 0.000 0.284 146 Y C 2.852 178.758 175.900 0.011 0.000 1.143 146 Y CA 2.215 60.325 58.100 0.016 0.000 1.135 146 Y CB -0.344 38.120 38.460 0.007 0.000 0.980 146 Y HN 0.164 nan 8.280 nan 0.000 0.499 147 R N 1.305 121.691 120.500 -0.190 0.000 2.152 147 R HA -0.080 4.262 4.340 0.003 0.000 0.232 147 R C 2.141 178.335 176.300 -0.176 0.000 1.117 147 R CA 1.468 57.416 56.100 -0.253 0.000 0.981 147 R CB -1.159 29.115 30.300 -0.043 0.000 0.870 147 R HN 0.461 nan 8.270 nan 0.000 0.451 148 A N -0.157 122.616 122.820 -0.079 0.000 1.940 148 A HA -0.105 4.217 4.320 0.003 0.000 0.219 148 A C 2.263 179.827 177.584 -0.033 0.000 1.176 148 A CA 1.826 53.854 52.037 -0.015 0.000 0.631 148 A CB -0.627 18.390 19.000 0.027 0.000 0.814 148 A HN 0.189 nan 8.150 nan 0.000 0.446 149 V N 0.427 120.283 119.914 -0.097 0.000 2.358 149 V HA -0.205 3.917 4.120 0.003 0.000 0.246 149 V C 2.407 178.391 176.094 -0.183 0.000 1.047 149 V CA 1.534 63.785 62.300 -0.081 0.000 1.035 149 V CB -0.671 31.100 31.823 -0.088 0.000 0.658 149 V HN 0.496 nan 8.190 nan 0.000 0.452 150 I N 0.509 120.888 120.570 -0.319 0.000 2.208 150 I HA -0.206 3.965 4.170 0.003 0.000 0.245 150 I C 2.288 178.347 176.117 -0.097 0.000 1.097 150 I CA 1.667 62.799 61.300 -0.280 0.000 1.363 150 I CB -1.276 36.494 38.000 -0.382 0.000 1.051 150 I HN 0.364 nan 8.210 nan 0.000 0.413 151 D N 0.779 121.145 120.400 -0.058 0.000 2.097 151 D HA -0.102 4.540 4.640 0.003 0.000 0.197 151 D C 2.274 178.670 176.300 0.160 0.000 0.984 151 D CA 1.563 55.601 54.000 0.064 0.000 0.826 151 D CB -0.508 40.341 40.800 0.082 0.000 0.973 151 D HN 0.354 nan 8.370 nan 0.000 0.460 152 G N 0.974 109.845 108.800 0.118 0.000 2.442 152 G HA2 -0.216 3.746 3.960 0.003 0.000 0.219 152 G HA3 -0.216 3.746 3.960 0.003 0.000 0.219 152 G C 1.721 176.768 174.900 0.246 0.000 1.141 152 G CA 1.377 46.581 45.100 0.174 0.000 0.763 152 G HN 0.398 nan 8.290 nan 0.000 0.554 153 A N 0.059 122.949 122.820 0.118 0.000 1.877 153 A HA -0.048 4.274 4.320 0.003 0.000 0.216 153 A C 2.213 179.893 177.584 0.161 0.000 1.186 153 A CA 1.710 53.777 52.037 0.050 0.000 0.620 153 A CB -0.807 17.940 19.000 -0.422 0.000 0.822 153 A HN 0.445 nan 8.150 nan 0.000 0.443 154 Y N 0.868 121.182 120.300 0.023 0.000 2.151 154 Y HA -0.223 4.329 4.550 0.003 0.000 0.284 154 Y C 2.200 178.156 175.900 0.093 0.000 1.166 154 Y CA 2.307 60.431 58.100 0.040 0.000 1.163 154 Y CB 0.053 38.522 38.460 0.014 0.000 0.974 154 Y HN 0.341 nan 8.280 nan 0.000 0.511 155 E N -0.699 119.616 120.200 0.192 0.000 2.371 155 E HA -0.074 4.277 4.350 0.003 0.000 0.194 155 E C -0.074 176.634 176.600 0.181 0.000 1.012 155 E CA 0.120 56.605 56.400 0.142 0.000 0.860 155 E CB -0.400 29.425 29.700 0.208 0.000 0.811 155 E HN 0.243 nan 8.360 nan 0.000 0.502 156 F N 1.325 121.307 119.950 0.054 0.000 2.412 156 F HA 0.290 4.819 4.527 0.002 0.000 0.348 156 F C 1.128 176.942 175.800 0.024 0.000 1.102 156 F CA -0.961 57.079 58.000 0.068 0.000 1.196 156 F CB 1.088 40.186 39.000 0.164 0.000 1.144 156 F HN -0.153 nan 8.300 nan 0.000 0.541 157 A N 6.536 129.087 122.820 -0.449 0.000 2.259 157 A HA 0.218 4.540 4.320 0.003 0.000 0.208 157 A C 0.871 178.105 177.584 -0.584 0.000 1.201 157 A CA 0.194 51.972 52.037 -0.431 0.000 0.824 157 A CB -0.388 18.440 19.000 -0.287 0.000 0.838 157 A HN 0.743 nan 8.150 nan 0.000 0.485 158 R N -1.792 118.119 120.500 -0.982 0.000 2.867 158 R HA 0.663 5.005 4.340 0.003 0.000 0.268 158 R C -0.408 175.836 176.300 -0.094 0.000 1.014 158 R CA -0.343 55.425 56.100 -0.554 0.000 0.946 158 R CB 1.790 31.706 30.300 -0.640 0.000 1.208 158 R HN 0.230 nan 8.270 nan 0.000 0.477 159 A N 1.006 123.860 122.820 0.056 0.000 2.322 159 A HA 0.292 4.614 4.320 0.003 0.000 0.269 159 A C 0.184 177.986 177.584 0.364 0.000 1.094 159 A CA -0.255 51.905 52.037 0.205 0.000 0.807 159 A CB 0.143 19.212 19.000 0.115 0.000 1.047 159 A HN 0.678 nan 8.150 nan 0.000 0.487 160 F N 1.417 121.446 119.950 0.132 0.000 2.084 160 F HA 0.028 4.556 4.527 0.002 0.000 0.296 160 F C -0.932 174.919 175.800 0.085 0.000 1.111 160 F CA 0.899 58.973 58.000 0.123 0.000 1.224 160 F CB -0.857 38.196 39.000 0.089 0.000 0.991 160 F HN 0.337 nan 8.300 nan 0.000 0.471 161 P HA 0.061 nan 4.420 nan 0.000 0.277 161 P C -0.358 176.997 177.300 0.091 0.000 1.240 161 P CA -0.326 62.855 63.100 0.137 0.000 0.798 161 P CB 0.967 32.739 31.700 0.121 0.000 0.979 162 M N 3.644 123.280 119.600 0.061 0.000 2.238 162 M HA 0.285 4.767 4.480 0.003 0.000 0.347 162 M C -0.833 175.491 176.300 0.040 0.000 1.173 162 M CA 0.622 55.947 55.300 0.043 0.000 1.147 162 M CB -0.021 32.596 32.600 0.030 0.000 1.547 162 M HN 0.255 nan 8.290 nan 0.000 0.455 163 M N 6.044 125.664 119.600 0.032 0.000 2.327 163 M HA 0.430 4.912 4.480 0.003 0.000 0.298 163 M C -1.426 174.885 176.300 0.019 0.000 1.065 163 M CA -0.378 54.938 55.300 0.027 0.000 0.916 163 M CB 2.287 34.903 32.600 0.027 0.000 1.630 163 M HN 0.717 nan 8.290 nan 0.000 0.442 164 M N 3.281 122.891 119.600 0.016 0.000 2.047 164 M HA 0.352 4.834 4.480 0.003 0.000 0.342 164 M C -0.050 176.257 176.300 0.010 0.000 1.058 164 M CA -0.420 54.887 55.300 0.012 0.000 0.991 164 M CB 1.451 34.058 32.600 0.012 0.000 1.474 164 M HN 0.797 nan 8.290 nan 0.000 0.419 165 T N -0.566 113.993 114.554 0.008 0.000 2.927 165 T HA 0.677 5.029 4.350 0.003 0.000 0.286 165 T C 1.008 175.711 174.700 0.005 0.000 1.040 165 T CA -0.484 61.620 62.100 0.007 0.000 1.010 165 T CB 1.721 70.592 68.868 0.005 0.000 1.177 165 T HN 0.575 nan 8.240 nan 0.000 0.546 166 A N 0.296 123.118 122.820 0.004 0.000 2.015 166 A HA 0.332 4.653 4.320 0.003 0.000 0.219 166 A C 2.320 179.905 177.584 0.002 0.000 1.163 166 A CA 1.486 53.525 52.037 0.003 0.000 0.646 166 A CB -1.258 17.743 19.000 0.003 0.000 0.806 166 A HN 1.261 nan 8.150 nan 0.000 0.448 167 A N -1.786 121.034 122.820 0.001 0.000 2.238 167 A HA 0.519 4.841 4.320 0.003 0.000 0.210 167 A C 1.102 178.686 177.584 -0.001 0.000 1.179 167 A CA 1.120 53.157 52.037 -0.000 0.000 0.827 167 A CB -0.418 18.581 19.000 -0.002 0.000 0.856 167 A HN 1.803 nan 8.150 nan 0.000 0.488 168 G N -2.467 106.333 108.800 0.001 0.000 2.368 168 G HA2 0.362 4.324 3.960 0.003 0.000 0.302 168 G HA3 0.362 4.324 3.960 0.003 0.000 0.302 168 G C -0.887 174.015 174.900 0.003 0.000 1.329 168 G CA -0.194 44.907 45.100 0.001 0.000 0.935 168 G HN 0.261 nan 8.290 nan 0.000 0.590 169 T N 0.160 114.716 114.554 0.003 0.000 2.829 169 T HA 0.666 5.018 4.350 0.003 0.000 0.280 169 T C 0.040 174.744 174.700 0.006 0.000 0.999 169 T CA 0.023 62.127 62.100 0.006 0.000 0.983 169 T CB 1.452 70.324 68.868 0.007 0.000 0.968 169 T HN 1.649 nan 8.240 nan 0.000 0.446 170 V N 2.336 122.256 119.914 0.009 0.000 2.409 170 V HA 0.681 4.802 4.120 0.003 0.000 0.291 170 V C -2.542 173.563 176.094 0.019 0.000 1.020 170 V CA -2.756 59.550 62.300 0.010 0.000 0.848 170 V CB 1.090 32.918 31.823 0.007 0.000 0.990 170 V HN 0.623 nan 8.190 nan 0.000 0.430 171 P HA 0.289 nan 4.420 nan 0.000 0.270 171 P C -2.486 174.832 177.300 0.030 0.000 1.223 171 P CA -0.924 62.188 63.100 0.020 0.000 0.785 171 P CB 0.160 31.869 31.700 0.016 0.000 0.923 172 P HA 0.134 nan 4.420 nan 0.000 0.274 172 P C -0.579 176.717 177.300 -0.006 0.000 1.260 172 P CA -0.168 62.941 63.100 0.015 0.000 0.793 172 P CB 0.398 32.098 31.700 -0.001 0.000 1.048 173 A N 1.115 123.889 122.820 -0.077 0.000 2.293 173 A HA 0.480 4.802 4.320 0.003 0.000 0.302 173 A C 0.144 177.562 177.584 -0.276 0.000 1.119 173 A CA -0.703 51.230 52.037 -0.173 0.000 0.823 173 A CB 0.354 19.105 19.000 -0.415 0.000 1.097 173 A HN 0.438 nan 8.150 nan 0.000 0.491 174 R N 1.014 121.357 120.500 -0.262 0.000 2.265 174 R HA 0.513 4.855 4.340 0.003 0.000 0.328 174 R C -1.382 174.756 176.300 -0.270 0.000 0.969 174 R CA -0.416 55.554 56.100 -0.218 0.000 0.832 174 R CB 1.701 31.922 30.300 -0.132 0.000 1.139 174 R HN 0.457 nan 8.270 nan 0.000 0.457 175 V N 5.131 124.903 119.914 -0.237 0.000 2.483 175 V HA 0.411 4.533 4.120 0.003 0.000 0.295 175 V C -0.249 175.773 176.094 -0.120 0.000 1.035 175 V CA -0.763 61.424 62.300 -0.188 0.000 0.896 175 V CB 1.935 33.663 31.823 -0.158 0.000 0.986 175 V HN 0.601 nan 8.190 nan 0.000 0.447 176 L N 5.295 126.463 121.223 -0.091 0.000 2.349 176 L HA 0.627 4.969 4.340 0.003 0.000 0.278 176 L C -1.079 175.744 176.870 -0.079 0.000 0.996 176 L CA -0.529 54.227 54.840 -0.140 0.000 0.825 176 L CB 1.934 43.892 42.059 -0.169 0.000 1.243 176 L HN 0.423 nan 8.230 nan 0.000 0.412 177 V N 4.903 124.743 119.914 -0.124 0.000 2.370 177 V HA 0.364 4.486 4.120 0.003 0.000 0.283 177 V C -0.507 175.539 176.094 -0.080 0.000 1.023 177 V CA -0.336 61.962 62.300 -0.003 0.000 0.857 177 V CB 1.402 33.239 31.823 0.024 0.000 0.985 177 V HN 0.417 nan 8.190 nan 0.000 0.443 178 F N 3.006 122.958 119.950 0.002 0.000 2.385 178 F HA 0.725 5.255 4.527 0.003 0.000 0.360 178 F C 0.844 176.659 175.800 0.024 0.000 1.122 178 F CA -0.167 57.835 58.000 0.004 0.000 1.090 178 F CB 1.478 40.474 39.000 -0.007 0.000 1.150 178 F HN 0.756 nan 8.300 nan 0.000 0.472 179 G N 2.086 110.992 108.800 0.176 0.000 3.421 179 G HA2 0.041 4.003 3.960 0.003 0.000 0.686 179 G HA3 0.041 4.003 3.960 0.003 0.000 0.686 179 G C -1.296 173.670 174.900 0.110 0.000 1.056 179 G CA -1.148 44.035 45.100 0.138 0.000 0.891 179 G HN 0.609 nan 8.290 nan 0.000 0.514 180 V N 3.631 123.606 119.914 0.102 0.000 2.294 180 V HA 0.666 4.788 4.120 0.003 0.000 0.258 180 V C 1.311 177.440 176.094 0.058 0.000 1.080 180 V CA 0.502 62.852 62.300 0.083 0.000 1.128 180 V CB 0.212 32.093 31.823 0.096 0.000 1.323 180 V HN 1.284 nan 8.190 nan 0.000 0.498 181 G N 0.649 109.482 108.800 0.055 0.000 2.782 181 G HA2 0.418 4.379 3.960 0.003 0.000 0.201 181 G HA3 0.418 4.379 3.960 0.003 0.000 0.201 181 G C 1.021 175.943 174.900 0.036 0.000 1.374 181 G CA -0.007 45.117 45.100 0.040 0.000 1.039 181 G HN 0.081 nan 8.290 nan 0.000 0.576 182 V N 1.092 121.023 119.914 0.029 0.000 2.261 182 V HA -0.157 3.965 4.120 0.003 0.000 0.246 182 V C 3.370 179.489 176.094 0.042 0.000 1.047 182 V CA 2.696 65.013 62.300 0.028 0.000 1.015 182 V CB -1.152 30.682 31.823 0.018 0.000 0.642 182 V HN 0.763 nan 8.190 nan 0.000 0.446 183 A N 0.573 123.421 122.820 0.047 0.000 1.859 183 A HA -0.200 4.122 4.320 0.003 0.000 0.217 183 A C 2.448 180.071 177.584 0.065 0.000 1.198 183 A CA 2.371 54.443 52.037 0.059 0.000 0.629 183 A CB -1.514 17.521 19.000 0.058 0.000 0.830 183 A HN 0.564 nan 8.150 nan 0.000 0.446 184 G N -0.617 108.222 108.800 0.065 0.000 2.442 184 G HA2 -0.174 3.788 3.960 0.003 0.000 0.219 184 G HA3 -0.174 3.788 3.960 0.003 0.000 0.219 184 G C 1.573 176.512 174.900 0.066 0.000 1.141 184 G CA 1.056 46.199 45.100 0.071 0.000 0.763 184 G HN 0.435 nan 8.290 nan 0.000 0.554 185 L N -0.472 120.785 121.223 0.057 0.000 2.046 185 L HA -0.095 4.246 4.340 0.003 0.000 0.208 185 L C 2.947 179.853 176.870 0.059 0.000 1.077 185 L CA 1.354 56.225 54.840 0.051 0.000 0.747 185 L CB -0.243 41.839 42.059 0.038 0.000 0.896 185 L HN 0.244 nan 8.230 nan 0.000 0.432 186 Q N -0.202 119.638 119.800 0.068 0.000 2.297 186 Q HA -0.095 4.247 4.340 0.003 0.000 0.204 186 Q C 2.033 178.094 176.000 0.103 0.000 0.962 186 Q CA 1.463 57.319 55.803 0.088 0.000 0.879 186 Q CB -0.049 28.751 28.738 0.102 0.000 0.947 186 Q HN 0.449 nan 8.270 nan 0.000 0.462 187 A N -0.053 122.819 122.820 0.087 0.000 1.897 187 A HA -0.083 4.239 4.320 0.003 0.000 0.215 187 A C 1.999 179.635 177.584 0.086 0.000 1.181 187 A CA 1.152 53.237 52.037 0.081 0.000 0.620 187 A CB -0.546 18.498 19.000 0.073 0.000 0.821 187 A HN 0.438 nan 8.150 nan 0.000 0.443 188 I N -0.107 120.507 120.570 0.075 0.000 2.179 188 I HA -0.289 3.882 4.170 0.003 0.000 0.242 188 I C 2.995 179.158 176.117 0.077 0.000 1.088 188 I CA 1.168 62.509 61.300 0.067 0.000 1.357 188 I CB -0.462 37.571 38.000 0.055 0.000 1.051 188 I HN 0.351 nan 8.210 nan 0.000 0.409 189 A N 0.524 123.389 122.820 0.076 0.000 1.902 189 A HA -0.200 4.121 4.320 0.003 0.000 0.217 189 A C 2.374 180.018 177.584 0.100 0.000 1.181 189 A CA 2.513 54.597 52.037 0.078 0.000 0.623 189 A CB -1.098 17.944 19.000 0.071 0.000 0.818 189 A HN 0.422 nan 8.150 nan 0.000 0.443 190 T N -0.007 114.618 114.554 0.120 0.000 2.904 190 T HA 0.116 4.468 4.350 0.003 0.000 0.267 190 T C 2.123 176.904 174.700 0.135 0.000 1.059 190 T CA 1.254 63.433 62.100 0.132 0.000 1.137 190 T CB -0.269 68.677 68.868 0.129 0.000 0.879 190 T HN 0.567 nan 8.240 nan 0.000 0.467 191 A N 1.393 124.315 122.820 0.170 0.000 1.970 191 A HA 0.069 4.391 4.320 0.003 0.000 0.216 191 A C 2.200 179.918 177.584 0.223 0.000 1.170 191 A CA 1.355 53.567 52.037 0.290 0.000 0.645 191 A CB -0.352 18.790 19.000 0.237 0.000 0.816 191 A HN 0.423 nan 8.150 nan 0.000 0.447 192 K N 0.353 120.833 120.400 0.134 0.000 2.167 192 K HA -0.119 4.203 4.320 0.003 0.000 0.203 192 K C 2.223 178.886 176.600 0.104 0.000 1.052 192 K CA 1.139 57.486 56.287 0.100 0.000 0.956 192 K CB -0.134 32.405 32.500 0.066 0.000 0.735 192 K HN 0.591 nan 8.250 nan 0.000 0.451 193 R N 0.314 120.878 120.500 0.105 0.000 2.148 193 R HA -0.054 4.288 4.340 0.003 0.000 0.223 193 R C 1.868 178.232 176.300 0.106 0.000 1.088 193 R CA 0.926 57.080 56.100 0.090 0.000 0.985 193 R CB -0.526 29.822 30.300 0.080 0.000 0.880 193 R HN 0.185 nan 8.270 nan 0.000 0.451 194 L N 0.809 122.121 121.223 0.148 0.000 2.551 194 L HA 0.106 4.448 4.340 0.003 0.000 0.228 194 L C 0.789 177.797 176.870 0.230 0.000 1.153 194 L CA 0.937 55.882 54.840 0.176 0.000 0.851 194 L CB -0.015 42.151 42.059 0.177 0.000 0.959 194 L HN 0.747 nan 8.230 nan 0.000 0.451 195 G N -0.553 108.356 108.800 0.182 0.000 2.134 195 G HA2 -0.193 3.769 3.960 0.003 0.000 0.209 195 G HA3 -0.193 3.769 3.960 0.003 0.000 0.209 195 G C 0.210 175.167 174.900 0.096 0.000 0.993 195 G CA -0.018 45.161 45.100 0.131 0.000 0.669 195 G HN 0.486 nan 8.290 nan 0.000 0.519 196 A N -0.560 122.310 122.820 0.084 0.000 2.264 196 A HA 0.835 5.156 4.320 0.003 0.000 0.304 196 A C 0.465 178.022 177.584 -0.046 0.000 1.100 196 A CA -0.119 51.881 52.037 -0.061 0.000 0.839 196 A CB 1.361 20.196 19.000 -0.276 0.000 1.121 196 A HN 1.152 nan 8.150 nan 0.000 0.496 197 V N 1.601 121.467 119.914 -0.080 0.000 2.432 197 V HA 0.323 4.445 4.120 0.003 0.000 0.271 197 V C -0.207 175.843 176.094 -0.074 0.000 1.046 197 V CA -0.187 62.079 62.300 -0.056 0.000 0.945 197 V CB 0.757 32.547 31.823 -0.055 0.000 0.992 197 V HN 0.526 nan 8.190 nan 0.000 0.471 198 V N 6.542 126.430 119.914 -0.044 0.000 2.417 198 V HA 0.547 4.669 4.120 0.003 0.000 0.291 198 V C -0.051 176.015 176.094 -0.046 0.000 1.024 198 V CA -0.505 61.768 62.300 -0.045 0.000 0.861 198 V CB 1.515 33.334 31.823 -0.008 0.000 0.985 198 V HN 0.823 nan 8.190 nan 0.000 0.436 199 M N 3.841 123.393 119.600 -0.080 0.000 2.598 199 M HA 0.886 5.368 4.480 0.003 0.000 0.317 199 M C -0.306 175.910 176.300 -0.140 0.000 1.179 199 M CA -0.136 55.100 55.300 -0.106 0.000 0.936 199 M CB 2.061 34.573 32.600 -0.147 0.000 1.713 199 M HN 0.863 nan 8.290 nan 0.000 0.460 200 A N 0.980 123.712 122.820 -0.147 0.000 2.566 200 A HA 0.900 5.221 4.320 0.003 0.000 0.292 200 A C -1.194 176.190 177.584 -0.332 0.000 1.112 200 A CA -0.596 51.342 52.037 -0.166 0.000 0.707 200 A CB 1.797 20.815 19.000 0.030 0.000 1.302 200 A HN 0.682 nan 8.150 nan 0.000 0.409 201 T N -0.074 114.285 114.554 -0.324 0.000 3.295 201 T HA 0.556 4.908 4.350 0.003 0.000 0.331 201 T C -2.069 172.588 174.700 -0.072 0.000 1.142 201 T CA -0.207 61.645 62.100 -0.415 0.000 1.078 201 T CB 1.099 69.661 68.868 -0.509 0.000 1.150 201 T HN 0.915 nan 8.240 nan 0.000 0.465 202 D N 2.010 122.484 120.400 0.123 0.000 2.596 202 D HA 0.519 5.160 4.640 0.003 0.000 0.234 202 D C 1.508 177.931 176.300 0.206 0.000 1.181 202 D CA -0.385 53.728 54.000 0.190 0.000 0.856 202 D CB 1.993 42.926 40.800 0.222 0.000 1.498 202 D HN 0.362 nan 8.370 nan 0.000 0.446 203 V N 0.702 120.701 119.914 0.141 0.000 2.358 203 V HA 0.126 4.248 4.120 0.003 0.000 0.246 203 V C 0.979 177.144 176.094 0.119 0.000 1.047 203 V CA 0.778 63.149 62.300 0.119 0.000 1.035 203 V CB -0.722 31.153 31.823 0.086 0.000 0.658 203 V HN 0.410 nan 8.190 nan 0.000 0.452 204 R N 1.108 121.668 120.500 0.100 0.000 2.483 204 R HA 0.313 4.655 4.340 0.003 0.000 0.329 204 R C 1.677 178.011 176.300 0.056 0.000 0.961 204 R CA 0.391 56.529 56.100 0.063 0.000 1.041 204 R CB 0.482 30.806 30.300 0.040 0.000 0.930 204 R HN 0.585 nan 8.270 nan 0.000 0.413 205 A N 4.159 127.006 122.820 0.044 0.000 1.884 205 A HA -0.308 4.014 4.320 0.003 0.000 0.219 205 A C 2.186 179.720 177.584 -0.083 0.000 1.197 205 A CA 2.122 54.170 52.037 0.018 0.000 0.637 205 A CB -0.762 18.250 19.000 0.019 0.000 0.827 205 A HN 0.833 nan 8.150 nan 0.000 0.450 206 A N -1.443 121.334 122.820 -0.072 0.000 2.245 206 A HA -0.066 4.256 4.320 0.003 0.000 0.217 206 A C 2.061 179.539 177.584 -0.177 0.000 1.171 206 A CA 2.140 54.114 52.037 -0.106 0.000 0.688 206 A CB -1.168 17.795 19.000 -0.062 0.000 0.781 206 A HN 0.519 nan 8.150 nan 0.000 0.479 207 T N -0.333 114.082 114.554 -0.232 0.000 2.701 207 T HA -0.152 4.200 4.350 0.003 0.000 0.263 207 T C 1.934 176.267 174.700 -0.612 0.000 1.040 207 T CA 1.507 63.418 62.100 -0.316 0.000 1.147 207 T CB -0.195 68.563 68.868 -0.182 0.000 0.865 207 T HN 0.678 nan 8.240 nan 0.000 0.426 208 K N 0.893 120.558 120.400 -1.226 0.000 2.163 208 K HA -0.292 4.030 4.320 0.003 0.000 0.210 208 K C 2.237 178.553 176.600 -0.472 0.000 1.048 208 K CA 2.013 57.532 56.287 -1.279 0.000 0.928 208 K CB -0.137 31.825 32.500 -0.897 0.000 0.716 208 K HN 0.465 nan 8.250 nan 0.000 0.459 209 E N 0.048 120.060 120.200 -0.314 0.000 2.072 209 E HA -0.187 4.165 4.350 0.003 0.000 0.190 209 E C 2.059 178.585 176.600 -0.124 0.000 0.982 209 E CA 0.956 57.257 56.400 -0.165 0.000 0.803 209 E CB 0.091 29.719 29.700 -0.120 0.000 0.755 209 E HN 0.448 nan 8.360 nan 0.000 0.453 210 Q N 0.091 119.811 119.800 -0.134 0.000 2.061 210 Q HA -0.153 4.189 4.340 0.003 0.000 0.204 210 Q C 2.369 178.337 176.000 -0.053 0.000 0.984 210 Q CA 1.648 57.404 55.803 -0.077 0.000 0.846 210 Q CB -0.062 28.636 28.738 -0.067 0.000 0.902 210 Q HN 0.205 nan 8.270 nan 0.000 0.421 211 V N 1.539 121.412 119.914 -0.069 0.000 2.392 211 V HA -0.262 3.860 4.120 0.003 0.000 0.249 211 V C 1.797 177.897 176.094 0.011 0.000 1.059 211 V CA 1.998 64.301 62.300 0.005 0.000 1.051 211 V CB -0.452 31.424 31.823 0.087 0.000 0.658 211 V HN 0.379 nan 8.190 nan 0.000 0.455 212 E N 0.255 120.444 120.200 -0.018 0.000 2.285 212 E HA -0.093 4.258 4.350 0.003 0.000 0.194 212 E C 2.102 178.699 176.600 -0.005 0.000 0.997 212 E CA 1.055 57.453 56.400 -0.003 0.000 0.845 212 E CB -0.139 29.553 29.700 -0.013 0.000 0.782 212 E HN 0.725 nan 8.360 nan 0.000 0.491 213 S N 0.199 115.890 115.700 -0.015 0.000 2.603 213 S HA 0.027 4.499 4.470 0.003 0.000 0.229 213 S C 1.333 175.935 174.600 0.002 0.000 0.972 213 S CA 0.349 58.543 58.200 -0.009 0.000 0.935 213 S CB 0.013 63.203 63.200 -0.017 0.000 0.769 213 S HN 0.181 nan 8.310 nan 0.000 0.536 214 L N 0.313 121.542 121.223 0.010 0.000 3.229 214 L HA 0.416 4.758 4.340 0.003 0.000 0.286 214 L C 1.422 178.308 176.870 0.025 0.000 1.239 214 L CA 0.138 54.991 54.840 0.021 0.000 1.035 214 L CB 0.310 42.386 42.059 0.027 0.000 1.408 214 L HN 0.489 nan 8.230 nan 0.000 0.593 215 G N 0.100 108.913 108.800 0.021 0.000 2.162 215 G HA2 -0.258 3.704 3.960 0.003 0.000 0.260 215 G HA3 -0.258 3.704 3.960 0.003 0.000 0.260 215 G C 0.615 175.530 174.900 0.025 0.000 0.976 215 G CA 0.086 45.200 45.100 0.022 0.000 0.655 215 G HN 0.515 nan 8.290 nan 0.000 0.533 216 G N -0.757 108.062 108.800 0.031 0.000 2.616 216 G HA2 0.529 4.490 3.960 0.003 0.000 0.268 216 G HA3 0.529 4.490 3.960 0.003 0.000 0.268 216 G C -0.179 174.749 174.900 0.047 0.000 1.213 216 G CA -0.012 45.111 45.100 0.037 0.000 0.926 216 G HN 0.443 nan 8.290 nan 0.000 0.523 217 K N -0.146 120.283 120.400 0.048 0.000 2.463 217 K HA 0.347 4.669 4.320 0.003 0.000 0.255 217 K C -1.492 175.166 176.600 0.097 0.000 0.942 217 K CA -0.690 55.632 56.287 0.058 0.000 0.814 217 K CB 1.397 33.904 32.500 0.012 0.000 1.122 217 K HN 0.272 nan 8.250 nan 0.000 0.425 218 F N 4.565 124.489 119.950 -0.044 0.000 2.399 218 F HA 0.319 4.848 4.527 0.003 0.000 0.342 218 F C 0.232 175.999 175.800 -0.055 0.000 1.106 218 F CA -0.634 57.335 58.000 -0.051 0.000 1.196 218 F CB 0.595 39.573 39.000 -0.036 0.000 1.163 218 F HN 0.377 nan 8.300 nan 0.000 0.547 219 I N 5.433 125.628 120.570 -0.625 0.000 2.294 219 I HA 0.167 4.339 4.170 0.003 0.000 0.295 219 I C -0.302 175.571 176.117 -0.407 0.000 1.098 219 I CA -0.147 60.889 61.300 -0.440 0.000 1.277 219 I CB -0.152 37.582 38.000 -0.444 0.000 1.434 219 I HN 0.546 nan 8.210 nan 0.000 0.498 220 T N 2.880 117.344 114.554 -0.149 0.000 2.876 220 T HA 0.551 4.903 4.350 0.003 0.000 0.289 220 T C -0.085 174.599 174.700 -0.027 0.000 1.014 220 T CA -0.894 61.181 62.100 -0.041 0.000 0.986 220 T CB 1.793 70.715 68.868 0.090 0.000 1.021 220 T HN 0.226 nan 8.240 nan 0.000 0.458 221 V N 0.018 119.923 119.914 -0.016 0.000 2.843 221 V HA 0.421 4.543 4.120 0.003 0.000 0.305 221 V C -0.285 175.813 176.094 0.005 0.000 1.065 221 V CA -0.178 62.116 62.300 -0.009 0.000 1.116 221 V CB 0.290 32.113 31.823 -0.001 0.000 0.968 221 V HN 0.935 nan 8.190 nan 0.000 0.487 222 D N 1.381 121.782 120.400 0.002 0.000 2.670 222 D HA 0.179 4.821 4.640 0.003 0.000 0.255 222 D C 0.785 177.089 176.300 0.006 0.000 1.286 222 D CA 0.087 54.091 54.000 0.006 0.000 0.830 222 D CB 0.467 41.269 40.800 0.003 0.000 1.065 222 D HN 0.800 nan 8.370 nan 0.000 0.486 223 D N 0.921 121.325 120.400 0.008 0.000 2.309 223 D HA -0.113 4.529 4.640 0.003 0.000 0.212 223 D C 0.970 177.277 176.300 0.010 0.000 0.968 223 D CA 1.182 55.187 54.000 0.009 0.000 0.882 223 D CB 0.506 41.313 40.800 0.012 0.000 0.918 223 D HN 0.624 nan 8.370 nan 0.000 0.503 224 E N -2.330 117.877 120.200 0.012 0.000 2.920 224 E HA 0.538 4.890 4.350 0.003 0.000 0.103 224 E C -1.064 175.545 176.600 0.014 0.000 1.669 224 E CA -0.935 55.473 56.400 0.012 0.000 0.977 224 E CB 0.325 30.033 29.700 0.014 0.000 1.816 224 E HN -0.120 nan 8.360 nan 0.000 0.671 225 A N 0.369 123.198 122.820 0.016 0.000 2.485 225 A HA 0.669 4.991 4.320 0.003 0.000 0.292 225 A C 0.037 177.634 177.584 0.022 0.000 1.147 225 A CA -0.841 51.207 52.037 0.018 0.000 0.750 225 A CB 1.058 20.067 19.000 0.014 0.000 1.331 225 A HN 0.445 nan 8.150 nan 0.000 0.419 243 F N 3.158 123.110 119.950 0.004 0.000 2.308 243 F HA 0.442 4.971 4.527 0.003 0.000 0.370 243 F C 1.246 177.048 175.800 0.004 0.000 1.100 243 F CA -0.529 57.473 58.000 0.004 0.000 1.108 243 F CB 0.756 39.758 39.000 0.003 0.000 1.293 243 F HN -0.064 nan 8.300 nan 0.000 0.478 244 R N 2.895 123.586 120.500 0.318 0.000 2.313 244 R HA 0.018 4.360 4.340 0.003 0.000 0.199 244 R C 1.578 177.979 176.300 0.168 0.000 0.958 244 R CA 0.277 56.485 56.100 0.179 0.000 1.047 244 R CB 0.007 30.375 30.300 0.114 0.000 0.955 244 R HN 0.519 nan 8.270 nan 0.000 0.481 245 K N 0.642 121.202 120.400 0.268 0.000 2.664 245 K HA -0.115 4.207 4.320 0.003 0.000 0.193 245 K C 0.716 177.291 176.600 -0.043 0.000 1.028 245 K CA 0.760 57.098 56.287 0.085 0.000 1.005 245 K CB 0.159 32.623 32.500 -0.060 0.000 0.815 245 K HN -0.139 nan 8.250 nan 0.000 0.496 246 K N 0.410 120.801 120.400 -0.015 0.000 2.437 246 K HA 0.051 4.372 4.320 0.003 0.000 0.205 246 K C 1.201 177.792 176.600 -0.016 0.000 1.026 246 K CA -0.010 56.254 56.287 -0.038 0.000 1.153 246 K CB 0.294 32.773 32.500 -0.035 0.000 0.863 246 K HN 0.152 nan 8.250 nan 0.000 0.502 247 Q N -0.484 119.315 119.800 -0.002 0.000 2.245 247 Q HA 0.040 4.382 4.340 0.003 0.000 0.201 247 Q C 1.184 177.170 176.000 -0.024 0.000 0.955 247 Q CA 0.884 56.681 55.803 -0.010 0.000 0.870 247 Q CB 0.097 28.835 28.738 -0.000 0.000 0.945 247 Q HN 0.353 nan 8.270 nan 0.000 0.461 248 A N 0.685 123.496 122.820 -0.015 0.000 2.259 248 A HA -0.121 4.201 4.320 0.003 0.000 0.212 248 A C 1.633 179.206 177.584 -0.018 0.000 1.178 248 A CA 0.877 52.909 52.037 -0.010 0.000 0.734 248 A CB -0.210 18.787 19.000 -0.006 0.000 0.774 248 A HN 0.275 nan 8.150 nan 0.000 0.481 249 E N -0.453 119.731 120.200 -0.028 0.000 2.216 249 E HA 0.151 4.503 4.350 0.003 0.000 0.192 249 E C 2.054 178.634 176.600 -0.033 0.000 0.973 249 E CA 0.934 57.316 56.400 -0.030 0.000 0.851 249 E CB -0.049 29.633 29.700 -0.031 0.000 0.804 249 E HN 0.498 nan 8.360 nan 0.000 0.477 250 A N 0.299 123.094 122.820 -0.042 0.000 1.970 250 A HA -0.021 4.301 4.320 0.003 0.000 0.216 250 A C 2.353 179.892 177.584 -0.075 0.000 1.170 250 A CA 0.830 52.832 52.037 -0.058 0.000 0.645 250 A CB -0.217 18.741 19.000 -0.069 0.000 0.816 250 A HN 0.123 nan 8.150 nan 0.000 0.447 251 V N 0.063 119.937 119.914 -0.066 0.000 2.667 251 V HA -0.114 4.008 4.120 0.003 0.000 0.252 251 V C 2.304 178.394 176.094 -0.007 0.000 1.065 251 V CA 1.378 63.641 62.300 -0.063 0.000 1.083 251 V CB -0.277 31.540 31.823 -0.009 0.000 0.692 251 V HN 0.617 nan 8.190 nan 0.000 0.468 252 L N 0.182 121.404 121.223 -0.002 0.000 2.270 252 L HA -0.019 4.323 4.340 0.003 0.000 0.210 252 L C 2.296 179.159 176.870 -0.011 0.000 1.104 252 L CA 1.733 56.577 54.840 0.006 0.000 0.804 252 L CB -0.625 41.431 42.059 -0.006 0.000 0.937 252 L HN 0.327 nan 8.230 nan 0.000 0.450 253 K N -0.108 120.275 120.400 -0.027 0.000 2.032 253 K HA -0.199 4.122 4.320 0.003 0.000 0.209 253 K C 1.845 178.424 176.600 -0.035 0.000 1.048 253 K CA 1.552 57.820 56.287 -0.032 0.000 0.927 253 K CB 0.201 32.678 32.500 -0.038 0.000 0.712 253 K HN 0.255 nan 8.250 nan 0.000 0.441 254 E N 0.812 120.982 120.200 -0.050 0.000 2.046 254 E HA -0.173 4.179 4.350 0.003 0.000 0.190 254 E C 2.021 178.598 176.600 -0.038 0.000 0.982 254 E CA 0.608 56.971 56.400 -0.062 0.000 0.800 254 E CB -0.428 29.207 29.700 -0.108 0.000 0.756 254 E HN 0.211 nan 8.360 nan 0.000 0.449 255 L N 1.073 122.292 121.223 -0.006 0.000 2.081 255 L HA -0.170 4.172 4.340 0.003 0.000 0.212 255 L C 2.234 179.109 176.870 0.010 0.000 1.080 255 L CA 1.305 56.168 54.840 0.038 0.000 0.754 255 L CB -0.497 41.620 42.059 0.097 0.000 0.893 255 L HN -0.081 nan 8.230 nan 0.000 0.433 256 V N -0.759 119.153 119.914 -0.003 0.000 2.867 256 V HA -0.247 3.875 4.120 0.003 0.000 0.260 256 V C 2.208 178.295 176.094 -0.011 0.000 1.099 256 V CA 1.749 64.044 62.300 -0.009 0.000 1.122 256 V CB -0.736 31.078 31.823 -0.013 0.000 0.708 256 V HN 0.484 nan 8.190 nan 0.000 0.490 257 K N -1.164 119.224 120.400 -0.019 0.000 2.358 257 K HA 0.152 4.474 4.320 0.003 0.000 0.200 257 K C 0.659 177.237 176.600 -0.036 0.000 1.030 257 K CA -0.041 56.232 56.287 -0.023 0.000 1.097 257 K CB 0.564 33.047 32.500 -0.029 0.000 0.862 257 K HN 0.325 nan 8.250 nan 0.000 0.534 258 T N 1.785 116.314 114.554 -0.041 0.000 2.919 258 T HA 0.032 4.383 4.350 0.003 0.000 0.302 258 T C 0.501 175.142 174.700 -0.098 0.000 1.031 258 T CA 0.058 62.114 62.100 -0.072 0.000 1.127 258 T CB 1.009 69.849 68.868 -0.046 0.000 0.952 258 T HN 0.052 nan 8.240 nan 0.000 0.540 259 D N 1.321 121.598 120.400 -0.205 0.000 2.338 259 D HA 0.216 4.858 4.640 0.003 0.000 0.224 259 D C 0.430 176.448 176.300 -0.470 0.000 0.967 259 D CA 0.734 54.514 54.000 -0.367 0.000 0.896 259 D CB 0.562 40.973 40.800 -0.648 0.000 1.028 259 D HN 0.419 nan 8.370 nan 0.000 0.493 260 I N 0.823 121.153 120.570 -0.400 0.000 2.499 260 I HA 0.455 4.627 4.170 0.003 0.000 0.288 260 I C -0.938 175.121 176.117 -0.096 0.000 1.048 260 I CA -0.910 60.236 61.300 -0.257 0.000 1.062 260 I CB 2.327 40.160 38.000 -0.278 0.000 1.238 260 I HN -0.204 nan 8.210 nan 0.000 0.426 261 A N 7.867 130.684 122.820 -0.006 0.000 2.303 261 A HA 0.861 5.183 4.320 0.003 0.000 0.320 261 A C -0.734 176.916 177.584 0.109 0.000 1.192 261 A CA -0.427 51.678 52.037 0.114 0.000 0.821 261 A CB 0.754 19.854 19.000 0.167 0.000 1.188 261 A HN 0.677 nan 8.150 nan 0.000 0.492 262 I N 2.628 123.297 120.570 0.165 0.000 2.418 262 I HA 0.376 4.548 4.170 0.003 0.000 0.287 262 I C 0.092 176.325 176.117 0.193 0.000 1.008 262 I CA -0.417 60.961 61.300 0.130 0.000 1.104 262 I CB 2.395 40.457 38.000 0.103 0.000 1.264 262 I HN 0.709 nan 8.210 nan 0.000 0.438 263 T N 0.443 115.062 114.554 0.109 0.000 2.770 263 T HA 0.381 4.733 4.350 0.003 0.000 0.283 263 T C 0.442 175.188 174.700 0.077 0.000 0.988 263 T CA -0.527 61.631 62.100 0.097 0.000 0.957 263 T CB 1.415 70.245 68.868 -0.064 0.000 0.930 263 T HN 0.725 nan 8.240 nan 0.000 0.443 264 T N -0.648 113.967 114.554 0.102 0.000 3.145 264 T HA 0.534 4.886 4.350 0.003 0.000 0.281 264 T C 0.739 175.480 174.700 0.068 0.000 1.003 264 T CA -0.186 61.960 62.100 0.077 0.000 0.901 264 T CB -0.088 68.829 68.868 0.082 0.000 1.112 264 T HN 0.961 nan 8.240 nan 0.000 0.535 265 A N 1.696 124.557 122.820 0.068 0.000 2.409 265 A HA 0.719 5.041 4.320 0.003 0.000 0.267 265 A C -0.368 177.239 177.584 0.038 0.000 1.127 265 A CA -0.228 51.844 52.037 0.058 0.000 0.795 265 A CB -0.063 18.975 19.000 0.063 0.000 1.061 265 A HN 0.623 nan 8.150 nan 0.000 0.502 266 L N 1.960 123.206 121.223 0.038 0.000 2.469 266 L HA 0.671 5.013 4.340 0.003 0.000 0.256 266 L C -0.915 175.973 176.870 0.030 0.000 1.006 266 L CA -0.428 54.431 54.840 0.031 0.000 0.832 266 L CB 2.385 44.464 42.059 0.033 0.000 1.421 266 L HN 0.688 nan 8.230 nan 0.000 0.410 267 I N -0.181 120.404 120.570 0.025 0.000 2.548 267 I HA 0.422 4.594 4.170 0.003 0.000 0.287 267 I C -2.600 173.530 176.117 0.020 0.000 1.103 267 I CA -1.975 59.339 61.300 0.023 0.000 1.049 267 I CB 1.669 39.682 38.000 0.022 0.000 1.232 267 I HN 0.243 nan 8.210 nan 0.000 0.429 268 P HA 0.066 nan 4.420 nan 0.000 0.261 268 P C 1.131 178.439 177.300 0.012 0.000 1.173 268 P CA 1.226 64.337 63.100 0.018 0.000 0.760 268 P CB 0.672 32.384 31.700 0.020 0.000 0.783 269 G N 1.980 110.784 108.800 0.007 0.000 2.562 269 G HA2 -0.269 3.693 3.960 0.003 0.000 0.241 269 G HA3 -0.269 3.693 3.960 0.003 0.000 0.241 269 G C 0.371 175.273 174.900 0.003 0.000 1.120 269 G CA 0.333 45.434 45.100 0.002 0.000 0.673 269 G HN 0.529 nan 8.290 nan 0.000 0.519 270 K N 1.580 121.985 120.400 0.007 0.000 2.090 270 K HA 0.575 4.897 4.320 0.003 0.000 0.249 270 K C -2.274 174.330 176.600 0.006 0.000 0.995 270 K CA -2.101 54.190 56.287 0.007 0.000 0.914 270 K CB 0.485 32.991 32.500 0.010 0.000 1.057 270 K HN 0.144 nan 8.250 nan 0.000 0.462 271 P HA 0.093 nan 4.420 nan 0.000 0.272 271 P C -0.999 176.303 177.300 0.003 0.000 1.223 271 P CA -0.260 62.841 63.100 0.001 0.000 0.784 271 P CB 0.503 32.203 31.700 -0.001 0.000 0.923 272 A N 4.219 127.040 122.820 0.001 0.000 2.488 272 A HA 0.331 4.653 4.320 0.003 0.000 0.249 272 A C -1.920 175.662 177.584 -0.004 0.000 1.083 272 A CA -1.021 51.016 52.037 0.001 0.000 0.768 272 A CB -0.987 18.011 19.000 -0.003 0.000 1.017 272 A HN 0.420 nan 8.150 nan 0.000 0.496 273 P HA 0.152 nan 4.420 nan 0.000 0.276 273 P C -0.331 176.957 177.300 -0.020 0.000 1.243 273 P CA -0.049 63.051 63.100 -0.001 0.000 0.768 273 P CB 0.744 32.451 31.700 0.013 0.000 0.856 274 V N 5.697 125.595 119.914 -0.026 0.000 2.493 274 V HA -0.063 4.059 4.120 0.003 0.000 0.292 274 V C 1.773 177.828 176.094 -0.066 0.000 1.016 274 V CA 0.782 63.052 62.300 -0.050 0.000 1.097 274 V CB -0.156 31.642 31.823 -0.041 0.000 0.947 274 V HN 0.543 nan 8.190 nan 0.000 0.479 275 L N 5.338 126.484 121.223 -0.127 0.000 2.749 275 L HA 0.442 4.784 4.340 0.003 0.000 0.242 275 L C 0.277 176.968 176.870 -0.297 0.000 1.103 275 L CA 0.427 55.158 54.840 -0.182 0.000 0.906 275 L CB 0.527 42.444 42.059 -0.237 0.000 1.228 275 L HN 0.473 nan 8.230 nan 0.000 0.517 276 I N 0.539 120.939 120.570 -0.284 0.000 2.542 276 I HA 0.131 4.303 4.170 0.003 0.000 0.278 276 I C 0.364 176.397 176.117 -0.141 0.000 1.069 276 I CA -0.386 60.761 61.300 -0.256 0.000 1.100 276 I CB 1.769 39.560 38.000 -0.348 0.000 1.204 276 I HN 0.028 nan 8.210 nan 0.000 0.470 277 T N 0.159 114.656 114.554 -0.096 0.000 2.701 277 T HA 0.051 4.403 4.350 0.003 0.000 0.303 277 T C 1.060 175.727 174.700 -0.055 0.000 1.030 277 T CA -0.075 61.986 62.100 -0.064 0.000 1.010 277 T CB 1.523 70.360 68.868 -0.052 0.000 1.007 277 T HN 0.726 nan 8.240 nan 0.000 0.532 278 E N -0.177 120.002 120.200 -0.034 0.000 2.107 278 E HA -0.163 4.188 4.350 0.003 0.000 0.191 278 E C 2.049 178.615 176.600 -0.056 0.000 0.982 278 E CA 1.077 57.470 56.400 -0.013 0.000 0.809 278 E CB -0.130 29.581 29.700 0.019 0.000 0.756 278 E HN 0.873 nan 8.360 nan 0.000 0.459 279 E N 0.064 120.228 120.200 -0.059 0.000 2.118 279 E HA -0.232 4.120 4.350 0.003 0.000 0.195 279 E C 2.003 178.547 176.600 -0.093 0.000 0.992 279 E CA 1.388 57.740 56.400 -0.080 0.000 0.804 279 E CB -0.029 29.637 29.700 -0.057 0.000 0.741 279 E HN 0.370 nan 8.360 nan 0.000 0.458 280 M N 0.377 119.933 119.600 -0.074 0.000 2.156 280 M HA -0.122 4.360 4.480 0.003 0.000 0.264 280 M C 2.508 178.765 176.300 -0.072 0.000 1.067 280 M CA 1.327 56.588 55.300 -0.065 0.000 1.131 280 M CB -0.130 32.438 32.600 -0.053 0.000 1.368 280 M HN 0.203 nan 8.290 nan 0.000 0.416 281 V N -1.328 118.543 119.914 -0.072 0.000 2.568 281 V HA -0.211 3.911 4.120 0.003 0.000 0.253 281 V C 2.218 178.249 176.094 -0.105 0.000 1.072 281 V CA 2.234 64.504 62.300 -0.050 0.000 1.084 281 V CB -2.080 29.748 31.823 0.009 0.000 0.676 281 V HN 0.644 nan 8.190 nan 0.000 0.469 282 T N -1.941 112.459 114.554 -0.257 0.000 2.962 282 T HA -0.128 4.224 4.350 0.003 0.000 0.270 282 T C 1.708 176.300 174.700 -0.180 0.000 1.088 282 T CA 1.559 63.410 62.100 -0.415 0.000 1.127 282 T CB -0.566 67.976 68.868 -0.544 0.000 0.883 282 T HN 0.591 nan 8.240 nan 0.000 0.493 283 K N 0.217 120.548 120.400 -0.115 0.000 2.444 283 K HA 0.297 4.618 4.320 0.003 0.000 0.193 283 K C 0.507 177.086 176.600 -0.035 0.000 1.024 283 K CA -0.004 56.245 56.287 -0.064 0.000 1.077 283 K CB -0.044 32.425 32.500 -0.052 0.000 0.833 283 K HN 0.461 nan 8.250 nan 0.000 0.517 284 M N 1.880 121.464 119.600 -0.027 0.000 2.288 284 M HA 0.108 4.590 4.480 0.003 0.000 0.334 284 M C 0.084 176.393 176.300 0.014 0.000 1.150 284 M CA -0.363 54.936 55.300 -0.001 0.000 1.118 284 M CB 1.092 33.696 32.600 0.008 0.000 1.501 284 M HN -0.046 nan 8.290 nan 0.000 0.462 285 K N 1.728 122.141 120.400 0.022 0.000 2.270 285 K HA 0.433 4.755 4.320 0.003 0.000 0.276 285 K C -2.792 173.842 176.600 0.056 0.000 1.023 285 K CA -1.599 54.709 56.287 0.035 0.000 0.955 285 K CB -0.094 32.428 32.500 0.037 0.000 0.975 285 K HN 0.186 nan 8.250 nan 0.000 0.471 286 P HA -0.032 nan 4.420 nan 0.000 0.266 286 P C 0.575 177.926 177.300 0.086 0.000 1.195 286 P CA 1.139 64.277 63.100 0.063 0.000 0.768 286 P CB 0.721 32.449 31.700 0.045 0.000 0.838 287 G N 1.258 110.118 108.800 0.100 0.000 2.232 287 G HA2 -0.223 3.739 3.960 0.003 0.000 0.226 287 G HA3 -0.223 3.739 3.960 0.003 0.000 0.226 287 G C 0.520 175.577 174.900 0.262 0.000 0.996 287 G CA -0.079 45.111 45.100 0.150 0.000 0.626 287 G HN 0.579 nan 8.290 nan 0.000 0.509 288 S N -0.371 115.436 115.700 0.178 0.000 2.584 288 S HA 0.547 5.019 4.470 0.003 0.000 0.270 288 S C 0.321 174.973 174.600 0.086 0.000 1.346 288 S CA 0.440 58.705 58.200 0.109 0.000 1.018 288 S CB 1.947 65.172 63.200 0.042 0.000 0.899 288 S HN 1.677 nan 8.310 nan 0.000 0.542 289 V N 2.242 122.171 119.914 0.024 0.000 2.841 289 V HA 0.679 4.801 4.120 0.003 0.000 0.310 289 V C -1.185 174.911 176.094 0.004 0.000 1.090 289 V CA -0.781 61.541 62.300 0.037 0.000 0.930 289 V CB 1.514 33.386 31.823 0.081 0.000 1.014 289 V HN 0.796 nan 8.190 nan 0.000 0.425 290 I N 6.361 126.936 120.570 0.009 0.000 2.362 290 I HA 0.463 4.635 4.170 0.003 0.000 0.289 290 I C -0.655 175.465 176.117 0.005 0.000 0.994 290 I CA -0.655 60.643 61.300 -0.002 0.000 1.158 290 I CB 1.856 39.839 38.000 -0.027 0.000 1.315 290 I HN 0.471 nan 8.210 nan 0.000 0.451 291 I N 5.410 125.993 120.570 0.022 0.000 2.306 291 I HA 0.151 4.323 4.170 0.003 0.000 0.288 291 I C -0.184 175.945 176.117 0.019 0.000 1.036 291 I CA -0.096 61.224 61.300 0.032 0.000 1.221 291 I CB 0.941 38.977 38.000 0.061 0.000 1.385 291 I HN 0.502 nan 8.210 nan 0.000 0.472 292 D N 7.152 127.551 120.400 -0.002 0.000 2.500 292 D HA 0.202 4.844 4.640 0.003 0.000 0.219 292 D C 1.087 177.393 176.300 0.009 0.000 1.137 292 D CA -0.207 53.786 54.000 -0.011 0.000 0.946 292 D CB 0.640 41.419 40.800 -0.036 0.000 1.022 292 D HN 0.414 nan 8.370 nan 0.000 0.518 293 L N 1.837 123.077 121.223 0.028 0.000 2.633 293 L HA 0.014 4.356 4.340 0.003 0.000 0.235 293 L C 1.717 178.606 176.870 0.031 0.000 1.163 293 L CA 0.434 55.298 54.840 0.039 0.000 0.859 293 L CB -0.062 42.028 42.059 0.050 0.000 0.973 293 L HN 0.357 nan 8.230 nan 0.000 0.451 294 A N -1.081 121.749 122.820 0.016 0.000 2.423 294 A HA 0.080 4.402 4.320 0.003 0.000 0.246 294 A C 1.933 179.519 177.584 0.003 0.000 1.278 294 A CA 0.004 52.048 52.037 0.012 0.000 0.903 294 A CB -0.029 18.974 19.000 0.005 0.000 0.997 294 A HN 0.117 nan 8.150 nan 0.000 0.510 295 V N 0.306 120.221 119.914 0.001 0.000 2.828 295 V HA -0.235 3.887 4.120 0.003 0.000 0.260 295 V C 1.887 177.979 176.094 -0.003 0.000 1.101 295 V CA 2.499 64.794 62.300 -0.007 0.000 1.123 295 V CB -0.453 31.363 31.823 -0.012 0.000 0.704 295 V HN 0.737 nan 8.190 nan 0.000 0.493 296 E N -0.343 119.860 120.200 0.005 0.000 2.442 296 E HA 0.185 4.537 4.350 0.003 0.000 0.195 296 E C 1.528 178.127 176.600 -0.001 0.000 1.030 296 E CA 0.630 57.031 56.400 0.003 0.000 0.869 296 E CB 0.107 29.811 29.700 0.008 0.000 0.857 296 E HN 0.594 nan 8.360 nan 0.000 0.505 297 A N 0.196 123.016 122.820 0.001 0.000 2.574 297 A HA 0.511 4.832 4.320 0.003 0.000 0.283 297 A C 1.292 178.874 177.584 -0.004 0.000 1.270 297 A CA 0.388 52.425 52.037 -0.000 0.000 0.945 297 A CB 0.118 19.122 19.000 0.005 0.000 1.127 297 A HN 0.255 nan 8.150 nan 0.000 0.522 298 G N -1.719 107.077 108.800 -0.008 0.000 2.259 298 G HA2 0.300 4.262 3.960 0.003 0.000 0.217 298 G HA3 0.300 4.262 3.960 0.003 0.000 0.217 298 G C 1.327 176.216 174.900 -0.018 0.000 1.001 298 G CA 0.413 45.506 45.100 -0.012 0.000 0.627 298 G HN 2.471 nan 8.290 nan 0.000 0.501 299 G N -0.634 108.155 108.800 -0.018 0.000 2.712 299 G HA2 -0.048 3.914 3.960 0.003 0.000 0.686 299 G HA3 -0.048 3.914 3.960 0.003 0.000 0.686 299 G C 0.113 174.990 174.900 -0.039 0.000 1.321 299 G CA 0.427 45.511 45.100 -0.028 0.000 0.813 299 G HN 0.951 nan 8.290 nan 0.000 0.599 300 N N -1.074 117.591 118.700 -0.058 0.000 2.353 300 N HA 0.195 4.937 4.740 0.003 0.000 0.185 300 N C 0.379 175.818 175.510 -0.118 0.000 1.098 300 N CA 0.642 53.639 53.050 -0.088 0.000 0.872 300 N CB 0.623 39.041 38.487 -0.115 0.000 0.970 300 N HN 0.666 nan 8.380 nan 0.000 0.467 301 C N 1.762 121.005 119.300 -0.096 0.000 2.364 301 C HA 0.379 4.841 4.460 0.003 0.000 0.324 301 C C -1.563 173.393 174.990 -0.057 0.000 1.234 301 C CA -2.016 56.947 59.018 -0.091 0.000 1.417 301 C CB 1.208 28.889 27.740 -0.097 0.000 2.101 301 C HN 0.218 nan 8.230 nan 0.000 0.466 302 P HA -0.069 nan 4.420 nan 0.000 0.228 302 P C 1.040 178.326 177.300 -0.024 0.000 1.151 302 P CA 1.202 64.284 63.100 -0.030 0.000 0.770 302 P CB 0.178 31.863 31.700 -0.025 0.000 0.786 303 L N -0.346 120.863 121.223 -0.023 0.000 2.558 303 L HA 0.055 4.397 4.340 0.003 0.000 0.225 303 L C 1.383 178.238 176.870 -0.025 0.000 1.128 303 L CA 0.028 54.858 54.840 -0.016 0.000 0.868 303 L CB -0.412 41.647 42.059 -0.001 0.000 1.006 303 L HN 0.001 nan 8.230 nan 0.000 0.454 304 S N -0.218 115.462 115.700 -0.033 0.000 2.580 304 S HA 0.319 4.791 4.470 0.003 0.000 0.274 304 S C -0.190 174.389 174.600 -0.035 0.000 1.329 304 S CA -0.583 57.594 58.200 -0.039 0.000 1.036 304 S CB 1.396 64.571 63.200 -0.043 0.000 0.919 304 S HN 0.165 nan 8.310 nan 0.000 0.515 305 E N 1.856 122.031 120.200 -0.041 0.000 2.244 305 E HA 0.330 4.681 4.350 0.003 0.000 0.260 305 E C -2.835 173.744 176.600 -0.036 0.000 0.884 305 E CA -2.411 53.969 56.400 -0.034 0.000 0.777 305 E CB 1.632 31.313 29.700 -0.031 0.000 1.197 305 E HN 0.417 nan 8.360 nan 0.000 0.416 306 P HA -0.124 nan 4.420 nan 0.000 0.249 306 P C 0.571 177.862 177.300 -0.015 0.000 1.140 306 P CA 1.394 64.484 63.100 -0.017 0.000 0.803 306 P CB 0.068 31.762 31.700 -0.010 0.000 0.745 307 G N 1.984 110.774 108.800 -0.017 0.000 2.159 307 G HA2 -0.189 3.773 3.960 0.003 0.000 0.227 307 G HA3 -0.189 3.773 3.960 0.003 0.000 0.227 307 G C -0.131 174.752 174.900 -0.028 0.000 0.986 307 G CA 0.168 45.268 45.100 0.000 0.000 0.651 307 G HN 0.699 nan 8.290 nan 0.000 0.523 308 K N -0.906 119.444 120.400 -0.083 0.000 2.555 308 K HA 0.733 5.055 4.320 0.003 0.000 0.279 308 K C -0.848 175.670 176.600 -0.137 0.000 0.986 308 K CA -1.376 54.855 56.287 -0.094 0.000 0.880 308 K CB 1.388 33.862 32.500 -0.042 0.000 1.474 308 K HN 0.113 nan 8.250 nan 0.000 0.433 309 I N 2.986 123.493 120.570 -0.104 0.000 2.282 309 I HA 0.126 4.298 4.170 0.003 0.000 0.290 309 I C 0.364 176.456 176.117 -0.042 0.000 1.090 309 I CA -1.013 60.239 61.300 -0.081 0.000 1.231 309 I CB 1.069 39.048 38.000 -0.036 0.000 1.434 309 I HN 0.443 nan 8.210 nan 0.000 0.487 310 V N 5.030 124.918 119.914 -0.043 0.000 3.036 310 V HA 0.614 4.735 4.120 0.003 0.000 0.308 310 V C -0.034 176.046 176.094 -0.023 0.000 1.070 310 V CA -0.420 61.861 62.300 -0.032 0.000 1.056 310 V CB 1.899 33.702 31.823 -0.034 0.000 1.084 310 V HN 0.352 nan 8.190 nan 0.000 0.471 311 V N 2.602 122.500 119.914 -0.027 0.000 2.567 311 V HA 0.627 4.749 4.120 0.003 0.000 0.298 311 V C -0.283 175.778 176.094 -0.054 0.000 1.047 311 V CA -0.504 61.782 62.300 -0.024 0.000 0.880 311 V CB 1.358 33.173 31.823 -0.013 0.000 1.009 311 V HN 1.117 nan 8.190 nan 0.000 0.429 312 K N 2.813 123.177 120.400 -0.060 0.000 2.523 312 K HA 0.527 4.849 4.320 0.003 0.000 0.257 312 K C -0.107 176.436 176.600 -0.095 0.000 0.932 312 K CA -0.614 55.569 56.287 -0.174 0.000 0.812 312 K CB 1.091 33.438 32.500 -0.255 0.000 1.326 312 K HN 0.801 nan 8.250 nan 0.000 0.433 313 H N 1.241 120.309 119.070 -0.003 0.000 2.958 313 H HA -0.186 4.372 4.556 0.003 0.000 0.274 313 H C 0.717 176.047 175.328 0.005 0.000 1.184 313 H CA 1.608 57.655 56.048 -0.001 0.000 1.143 313 H CB -1.437 28.322 29.762 -0.005 0.000 1.297 313 H HN 1.137 nan 8.280 nan 0.000 0.356 314 G N -1.264 107.577 108.800 0.068 0.000 2.179 314 G HA2 -0.313 3.649 3.960 0.003 0.000 0.260 314 G HA3 -0.313 3.649 3.960 0.003 0.000 0.260 314 G C 0.292 175.229 174.900 0.063 0.000 0.977 314 G CA 0.333 45.467 45.100 0.056 0.000 0.641 314 G HN 0.484 nan 8.290 nan 0.000 0.533 315 V N 1.140 121.097 119.914 0.072 0.000 2.439 315 V HA 0.445 4.567 4.120 0.003 0.000 0.282 315 V C 0.548 176.669 176.094 0.044 0.000 1.039 315 V CA -0.606 61.733 62.300 0.064 0.000 0.913 315 V CB 1.645 33.509 31.823 0.068 0.000 0.983 315 V HN 0.287 nan 8.190 nan 0.000 0.460 316 K N 4.582 125.011 120.400 0.048 0.000 2.276 316 K HA 0.492 4.814 4.320 0.003 0.000 0.285 316 K C -1.012 175.600 176.600 0.020 0.000 1.062 316 K CA -0.399 55.910 56.287 0.035 0.000 0.918 316 K CB 0.995 33.529 32.500 0.056 0.000 1.055 316 K HN 0.424 nan 8.250 nan 0.000 0.477 317 I N 4.076 124.645 120.570 -0.002 0.000 2.347 317 I HA 0.076 4.247 4.170 0.003 0.000 0.283 317 I C -0.510 175.578 176.117 -0.047 0.000 1.058 317 I CA -0.469 60.819 61.300 -0.020 0.000 1.202 317 I CB 1.239 39.225 38.000 -0.023 0.000 1.386 317 I HN 0.238 nan 8.210 nan 0.000 0.475 318 V N 5.120 125.003 119.914 -0.052 0.000 2.488 318 V HA 0.559 4.681 4.120 0.003 0.000 0.277 318 V C 1.000 177.005 176.094 -0.148 0.000 1.046 318 V CA -0.263 61.960 62.300 -0.127 0.000 0.986 318 V CB 1.052 32.832 31.823 -0.072 0.000 0.989 318 V HN 0.866 nan 8.190 nan 0.000 0.475 319 G N 3.480 112.136 108.800 -0.240 0.000 4.855 319 G HA2 0.250 4.212 3.960 0.003 0.000 0.275 319 G HA3 0.250 4.212 3.960 0.003 0.000 0.275 319 G C -0.062 174.754 174.900 -0.141 0.000 1.282 319 G CA -0.460 44.553 45.100 -0.144 0.000 0.930 319 G HN 0.689 nan 8.290 nan 0.000 0.575 320 H N 1.134 120.207 119.070 0.005 0.000 2.852 320 H HA 0.208 4.765 4.556 0.003 0.000 0.362 320 H C 0.864 176.192 175.328 0.000 0.000 1.122 320 H CA 0.867 56.916 56.048 0.000 0.000 1.419 320 H CB 1.184 30.944 29.762 -0.004 0.000 1.401 320 H HN 0.413 nan 8.280 nan 0.000 0.609 321 T N -0.844 113.789 114.554 0.132 0.000 2.943 321 T HA 0.131 4.483 4.350 0.003 0.000 0.284 321 T C 0.637 175.373 174.700 0.059 0.000 1.015 321 T CA -1.078 61.063 62.100 0.070 0.000 1.042 321 T CB 1.175 70.068 68.868 0.041 0.000 1.055 321 T HN 0.617 nan 8.240 nan 0.000 0.500 322 N N 0.432 119.158 118.700 0.043 0.000 2.714 322 N HA -0.160 4.582 4.740 0.003 0.000 0.253 322 N C 0.838 176.365 175.510 0.028 0.000 1.024 322 N CA 0.705 53.774 53.050 0.032 0.000 0.726 322 N CB -1.576 36.919 38.487 0.015 0.000 0.908 322 N HN 0.579 nan 8.380 nan 0.000 0.542 323 V N 0.261 120.200 119.914 0.042 0.000 2.324 323 V HA -0.215 3.907 4.120 0.003 0.000 0.250 323 V C -0.403 175.706 176.094 0.024 0.000 1.060 323 V CA 2.395 64.713 62.300 0.030 0.000 1.042 323 V CB -0.956 30.895 31.823 0.047 0.000 0.650 323 V HN 0.396 nan 8.190 nan 0.000 0.450 324 P HA -0.180 nan 4.420 nan 0.000 0.216 324 P C 2.068 179.379 177.300 0.018 0.000 1.150 324 P CA 2.053 65.177 63.100 0.040 0.000 0.843 324 P CB -0.111 31.621 31.700 0.052 0.000 0.787 325 S N -1.047 114.653 115.700 0.001 0.000 2.423 325 S HA -0.109 4.362 4.470 0.003 0.000 0.231 325 S C 1.741 176.325 174.600 -0.026 0.000 1.014 325 S CA 0.835 59.023 58.200 -0.019 0.000 0.965 325 S CB -0.586 62.598 63.200 -0.026 0.000 0.785 325 S HN 0.050 nan 8.310 nan 0.000 0.495 326 R N 0.113 120.594 120.500 -0.031 0.000 2.328 326 R HA 0.058 4.400 4.340 0.003 0.000 0.207 326 R C 0.235 176.522 176.300 -0.022 0.000 1.056 326 R CA 0.656 56.722 56.100 -0.057 0.000 1.016 326 R CB 0.129 30.367 30.300 -0.103 0.000 0.872 326 R HN 0.287 nan 8.270 nan 0.000 0.471 327 V N -0.729 119.191 119.914 0.009 0.000 2.771 327 V HA 0.254 4.376 4.120 0.003 0.000 0.355 327 V C 1.081 177.184 176.094 0.014 0.000 1.289 327 V CA -0.025 62.296 62.300 0.035 0.000 1.231 327 V CB 0.613 32.487 31.823 0.085 0.000 1.396 327 V HN 0.164 nan 8.190 nan 0.000 0.628 328 A N 1.445 124.262 122.820 -0.004 0.000 1.917 328 A HA -0.162 4.160 4.320 0.003 0.000 0.219 328 A C 2.354 179.933 177.584 -0.007 0.000 1.182 328 A CA 2.435 54.464 52.037 -0.013 0.000 0.633 328 A CB -0.356 18.629 19.000 -0.024 0.000 0.819 328 A HN 0.896 nan 8.150 nan 0.000 0.448 329 A N -1.181 121.636 122.820 -0.006 0.000 2.070 329 A HA -0.142 4.180 4.320 0.003 0.000 0.220 329 A C 1.738 179.321 177.584 -0.002 0.000 1.159 329 A CA 1.874 53.909 52.037 -0.004 0.000 0.656 329 A CB -0.292 18.704 19.000 -0.006 0.000 0.800 329 A HN 0.501 nan 8.150 nan 0.000 0.453 330 D N -1.316 119.082 120.400 -0.003 0.000 2.431 330 D HA 0.245 4.887 4.640 0.003 0.000 0.227 330 D C 2.193 178.499 176.300 0.011 0.000 1.030 330 D CA 0.932 54.928 54.000 -0.007 0.000 0.897 330 D CB -0.030 40.750 40.800 -0.033 0.000 1.058 330 D HN 0.335 nan 8.370 nan 0.000 0.500 331 A N 0.820 123.652 122.820 0.020 0.000 1.902 331 A HA -0.140 4.182 4.320 0.003 0.000 0.217 331 A C 2.371 179.998 177.584 0.070 0.000 1.181 331 A CA 1.770 53.834 52.037 0.044 0.000 0.623 331 A CB -0.459 18.562 19.000 0.036 0.000 0.818 331 A HN 0.135 nan 8.150 nan 0.000 0.443 332 S N 0.330 116.052 115.700 0.037 0.000 2.356 332 S HA -0.086 4.386 4.470 0.003 0.000 0.223 332 S C -0.266 174.388 174.600 0.091 0.000 1.032 332 S CA 1.529 59.756 58.200 0.045 0.000 1.005 332 S CB -1.202 62.001 63.200 0.005 0.000 0.867 332 S HN 0.596 nan 8.310 nan 0.000 0.449 333 P HA -0.053 nan 4.420 nan 0.000 0.218 333 P C 1.349 178.688 177.300 0.065 0.000 1.149 333 P CA 0.943 64.081 63.100 0.063 0.000 0.817 333 P CB -0.220 31.502 31.700 0.037 0.000 0.785 334 L N -2.241 119.018 121.223 0.060 0.000 2.056 334 L HA -0.130 4.211 4.340 0.003 0.000 0.207 334 L C 2.701 179.595 176.870 0.040 0.000 1.078 334 L CA 1.309 56.170 54.840 0.036 0.000 0.749 334 L CB -0.997 41.078 42.059 0.026 0.000 0.901 334 L HN -0.119 nan 8.230 nan 0.000 0.433 335 F N 0.896 120.808 119.950 -0.065 0.000 2.113 335 F HA -0.189 4.340 4.527 0.003 0.000 0.297 335 F C 2.517 178.233 175.800 -0.139 0.000 1.103 335 F CA 1.256 59.193 58.000 -0.104 0.000 1.248 335 F CB -0.245 38.703 39.000 -0.088 0.000 0.999 335 F HN -0.014 nan 8.300 nan 0.000 0.475 336 A N -0.119 122.819 122.820 0.196 0.000 1.978 336 A HA -0.196 4.126 4.320 0.003 0.000 0.220 336 A C 2.300 179.886 177.584 0.003 0.000 1.170 336 A CA 1.520 53.625 52.037 0.114 0.000 0.636 336 A CB -0.601 18.514 19.000 0.191 0.000 0.810 336 A HN 0.233 nan 8.150 nan 0.000 0.448 337 K N 0.200 120.600 120.400 -0.000 0.000 2.001 337 K HA -0.112 4.210 4.320 0.003 0.000 0.208 337 K C 1.741 178.283 176.600 -0.097 0.000 1.048 337 K CA 1.787 58.063 56.287 -0.019 0.000 0.932 337 K CB -0.704 31.788 32.500 -0.012 0.000 0.715 337 K HN 0.686 nan 8.250 nan 0.000 0.437 338 N N 0.623 119.207 118.700 -0.192 0.000 2.036 338 N HA -0.209 4.533 4.740 0.003 0.000 0.195 338 N C 1.725 177.064 175.510 -0.286 0.000 1.037 338 N CA 1.185 54.074 53.050 -0.269 0.000 0.855 338 N CB -0.166 38.046 38.487 -0.459 0.000 1.033 338 N HN -0.052 nan 8.380 nan 0.000 0.423 339 L N 0.758 121.695 121.223 -0.477 0.000 1.971 339 L HA -0.145 4.197 4.340 0.003 0.000 0.215 339 L C 2.178 178.848 176.870 -0.334 0.000 1.072 339 L CA 1.337 55.762 54.840 -0.692 0.000 0.758 339 L CB -1.257 39.898 42.059 -1.506 0.000 0.889 339 L HN 0.280 nan 8.230 nan 0.000 0.433 340 L N -0.195 120.950 121.223 -0.130 0.000 2.042 340 L HA -0.225 4.117 4.340 0.003 0.000 0.210 340 L C 2.172 179.120 176.870 0.131 0.000 1.076 340 L CA 1.747 56.730 54.840 0.238 0.000 0.749 340 L CB -0.861 41.348 42.059 0.251 0.000 0.893 340 L HN 0.335 nan 8.230 nan 0.000 0.432 341 N N -0.990 117.744 118.700 0.056 0.000 2.364 341 N HA -0.209 4.533 4.740 0.003 0.000 0.183 341 N C 1.653 177.216 175.510 0.088 0.000 1.022 341 N CA 1.394 54.474 53.050 0.049 0.000 0.883 341 N CB -0.421 38.076 38.487 0.015 0.000 0.965 341 N HN 0.501 nan 8.380 nan 0.000 0.438 342 F N 0.657 120.577 119.950 -0.050 0.000 2.335 342 F HA 0.084 4.613 4.527 0.003 0.000 0.296 342 F C 1.840 177.693 175.800 0.088 0.000 1.091 342 F CA 0.298 58.282 58.000 -0.027 0.000 1.399 342 F CB -0.138 38.789 39.000 -0.121 0.000 1.067 342 F HN -0.069 nan 8.300 nan 0.000 0.520 343 L N -0.024 121.217 121.223 0.031 0.000 2.084 343 L HA 0.007 4.349 4.340 0.003 0.000 0.202 343 L C 2.195 179.118 176.870 0.089 0.000 1.074 343 L CA 2.282 57.157 54.840 0.058 0.000 0.757 343 L CB -1.491 40.735 42.059 0.278 0.000 0.918 343 L HN 0.105 nan 8.230 nan 0.000 0.444 344 T N 1.263 115.864 114.554 0.079 0.000 2.653 344 T HA -0.174 4.178 4.350 0.003 0.000 0.267 344 T C -0.674 173.992 174.700 -0.057 0.000 1.037 344 T CA 2.473 64.600 62.100 0.046 0.000 1.159 344 T CB -1.235 67.656 68.868 0.037 0.000 0.859 344 T HN 0.327 nan 8.240 nan 0.000 0.449 345 P HA -0.043 nan 4.420 nan 0.000 0.236 345 P C 0.664 177.599 177.300 -0.610 0.000 1.172 345 P CA 0.996 63.848 63.100 -0.413 0.000 0.759 345 P CB -0.055 31.320 31.700 -0.541 0.000 0.843 346 H N -3.260 115.758 119.070 -0.086 0.000 3.058 346 H HA 0.251 4.808 4.556 0.003 0.000 0.266 346 H C 0.012 175.335 175.328 -0.010 0.000 1.135 346 H CA 0.026 56.031 56.048 -0.071 0.000 1.174 346 H CB 0.982 30.662 29.762 -0.137 0.000 1.581 346 H HN -0.080 nan 8.280 nan 0.000 0.553 347 V N 4.197 124.172 119.914 0.102 0.000 2.318 347 V HA 0.170 4.291 4.120 0.003 0.000 0.271 347 V C -0.197 175.912 176.094 0.025 0.000 1.030 347 V CA -0.366 61.989 62.300 0.093 0.000 0.844 347 V CB 1.367 33.314 31.823 0.208 0.000 1.015 347 V HN 0.219 nan 8.190 nan 0.000 0.460 348 D N 3.431 123.828 120.400 -0.005 0.000 2.758 348 D HA 0.378 5.020 4.640 0.003 0.000 0.262 348 D C 0.559 176.840 176.300 -0.033 0.000 1.113 348 D CA -0.733 53.256 54.000 -0.018 0.000 1.114 348 D CB 1.051 41.840 40.800 -0.018 0.000 1.363 348 D HN 0.271 nan 8.370 nan 0.000 0.617 349 K N 0.619 121.001 120.400 -0.029 0.000 1.974 349 K HA -0.199 4.123 4.320 0.003 0.000 0.231 349 K C 0.337 176.913 176.600 -0.040 0.000 1.035 349 K CA 1.473 57.741 56.287 -0.032 0.000 1.044 349 K CB -1.310 31.176 32.500 -0.024 0.000 0.738 349 K HN 0.364 nan 8.250 nan 0.000 0.447 350 D N 0.392 120.773 120.400 -0.032 0.000 2.846 350 D HA -0.226 4.416 4.640 0.003 0.000 0.223 350 D C -0.604 175.670 176.300 -0.044 0.000 1.171 350 D CA 1.627 55.608 54.000 -0.032 0.000 0.627 350 D CB -1.811 38.972 40.800 -0.027 0.000 1.052 350 D HN 0.495 nan 8.370 nan 0.000 0.415 351 T N -0.153 114.373 114.554 -0.047 0.000 3.795 351 T HA -0.278 4.074 4.350 0.003 0.000 0.370 351 T C 0.155 174.805 174.700 -0.083 0.000 0.761 351 T CA 1.465 63.532 62.100 -0.056 0.000 1.923 351 T CB -1.082 67.761 68.868 -0.041 0.000 1.795 351 T HN 0.652 nan 8.240 nan 0.000 0.762 352 K N -0.819 119.514 120.400 -0.111 0.000 4.215 352 K HA -0.104 4.218 4.320 0.003 0.000 0.318 352 K C -0.114 176.371 176.600 -0.192 0.000 1.077 352 K CA 0.790 56.965 56.287 -0.186 0.000 0.979 352 K CB -2.368 30.063 32.500 -0.115 0.000 1.497 352 K HN 0.825 nan 8.250 nan 0.000 0.436 353 T N -1.213 113.247 114.554 -0.157 0.000 3.193 353 T HA 0.537 4.889 4.350 0.003 0.000 0.332 353 T C -0.305 174.365 174.700 -0.051 0.000 1.208 353 T CA -1.225 60.812 62.100 -0.104 0.000 1.080 353 T CB 1.504 70.340 68.868 -0.053 0.000 1.180 353 T HN 0.458 nan 8.240 nan 0.000 0.469 354 L N 1.365 122.587 121.223 -0.001 0.000 2.334 354 L HA 0.987 5.329 4.340 0.003 0.000 0.277 354 L C -1.230 175.680 176.870 0.067 0.000 1.075 354 L CA -1.027 53.858 54.840 0.075 0.000 0.804 354 L CB 1.408 43.569 42.059 0.171 0.000 1.174 354 L HN 0.518 nan 8.230 nan 0.000 0.438 355 V N 4.739 124.699 119.914 0.078 0.000 2.532 355 V HA 0.288 4.410 4.120 0.003 0.000 0.294 355 V C 0.043 176.181 176.094 0.073 0.000 1.036 355 V CA -0.462 61.876 62.300 0.064 0.000 0.876 355 V CB 1.661 33.516 31.823 0.054 0.000 1.012 355 V HN 0.788 nan 8.190 nan 0.000 0.432 356 M N 3.872 123.466 119.600 -0.010 0.000 2.455 356 M HA 0.273 4.754 4.480 0.003 0.000 0.331 356 M C 0.362 176.672 176.300 0.017 0.000 1.481 356 M CA 0.028 55.239 55.300 -0.148 0.000 1.362 356 M CB -0.713 31.762 32.600 -0.209 0.000 1.564 356 M HN 0.479 nan 8.290 nan 0.000 0.458 357 K N 3.078 123.550 120.400 0.121 0.000 2.437 357 K HA -0.027 4.295 4.320 0.003 0.000 0.277 357 K C 0.944 177.592 176.600 0.081 0.000 1.073 357 K CA -0.001 56.345 56.287 0.099 0.000 1.105 357 K CB 0.445 33.009 32.500 0.105 0.000 0.881 357 K HN 0.616 nan 8.250 nan 0.000 0.475 358 L N 2.992 124.256 121.223 0.068 0.000 2.353 358 L HA -0.191 4.151 4.340 0.003 0.000 0.220 358 L C 1.471 178.379 176.870 0.063 0.000 1.133 358 L CA 0.988 55.869 54.840 0.069 0.000 0.798 358 L CB -0.373 41.720 42.059 0.057 0.000 0.922 358 L HN 0.579 nan 8.230 nan 0.000 0.445 359 E N -0.478 119.757 120.200 0.057 0.000 2.072 359 E HA -0.122 4.230 4.350 0.003 0.000 0.190 359 E C 0.860 177.494 176.600 0.057 0.000 0.982 359 E CA 0.410 56.839 56.400 0.048 0.000 0.803 359 E CB -0.231 29.492 29.700 0.038 0.000 0.755 359 E HN 0.235 nan 8.360 nan 0.000 0.453 360 D N 1.144 121.590 120.400 0.076 0.000 2.531 360 D HA -0.121 4.521 4.640 0.003 0.000 0.239 360 D C 0.787 177.145 176.300 0.098 0.000 1.144 360 D CA 0.342 54.396 54.000 0.091 0.000 0.869 360 D CB 0.698 41.584 40.800 0.143 0.000 1.160 360 D HN 0.201 nan 8.370 nan 0.000 0.484 361 E N 2.194 122.445 120.200 0.085 0.000 2.268 361 E HA -0.158 4.194 4.350 0.003 0.000 0.195 361 E C 1.365 178.039 176.600 0.122 0.000 0.995 361 E CA 0.779 57.230 56.400 0.085 0.000 0.836 361 E CB 0.254 29.990 29.700 0.061 0.000 0.763 361 E HN 0.449 nan 8.360 nan 0.000 0.491 362 T N -0.847 113.804 114.554 0.161 0.000 2.904 362 T HA -0.052 4.300 4.350 0.003 0.000 0.267 362 T C 1.619 176.527 174.700 0.346 0.000 1.059 362 T CA 1.122 63.378 62.100 0.259 0.000 1.137 362 T CB 0.106 69.175 68.868 0.334 0.000 0.879 362 T HN 0.053 nan 8.240 nan 0.000 0.467 363 V N 1.678 121.745 119.914 0.254 0.000 2.446 363 V HA -0.053 4.069 4.120 0.003 0.000 0.244 363 V C 2.772 179.030 176.094 0.274 0.000 1.039 363 V CA 1.798 64.253 62.300 0.258 0.000 1.045 363 V CB -0.536 31.343 31.823 0.092 0.000 0.681 363 V HN 0.632 nan 8.190 nan 0.000 0.459 364 S N 0.992 116.797 115.700 0.175 0.000 2.406 364 S HA -0.035 4.437 4.470 0.003 0.000 0.228 364 S C 1.920 176.588 174.600 0.113 0.000 1.020 364 S CA 1.241 59.516 58.200 0.125 0.000 0.965 364 S CB -0.470 62.775 63.200 0.075 0.000 0.798 364 S HN 0.530 nan 8.310 nan 0.000 0.488 365 G N -0.193 108.685 108.800 0.129 0.000 2.777 365 G HA2 0.098 4.060 3.960 0.003 0.000 0.211 365 G HA3 0.098 4.060 3.960 0.003 0.000 0.211 365 G C 1.279 176.286 174.900 0.179 0.000 1.149 365 G CA 0.836 46.010 45.100 0.122 0.000 0.785 365 G HN 0.528 nan 8.290 nan 0.000 0.536 366 T N -0.743 113.930 114.554 0.198 0.000 3.000 366 T HA 0.068 4.420 4.350 0.003 0.000 0.248 366 T C 1.205 176.041 174.700 0.227 0.000 1.034 366 T CA -0.102 62.104 62.100 0.178 0.000 1.060 366 T CB -0.320 68.598 68.868 0.083 0.000 0.983 366 T HN 0.176 nan 8.240 nan 0.000 0.482 367 C N 2.788 122.256 119.300 0.280 0.000 2.638 367 C HA 0.320 4.782 4.460 0.003 0.000 0.410 367 C C 1.981 176.992 174.990 0.036 0.000 1.404 367 C CA -0.363 58.680 59.018 0.041 0.000 1.651 367 C CB -0.774 26.991 27.740 0.042 0.000 2.495 367 C HN 0.367 nan 8.230 nan 0.000 0.606 368 V N 4.607 124.492 119.914 -0.049 0.000 2.672 368 V HA 0.186 4.308 4.120 0.003 0.000 0.242 368 V C 1.222 177.310 176.094 -0.010 0.000 1.059 368 V CA 1.634 63.938 62.300 0.006 0.000 1.081 368 V CB 0.031 31.830 31.823 -0.041 0.000 0.752 368 V HN 0.934 nan 8.190 nan 0.000 0.472 369 T N -0.063 114.446 114.554 -0.075 0.000 2.916 369 T HA 0.633 4.985 4.350 0.003 0.000 0.305 369 T C -1.201 173.443 174.700 -0.094 0.000 1.119 369 T CA -0.652 61.414 62.100 -0.057 0.000 1.008 369 T CB 2.015 70.858 68.868 -0.041 0.000 1.129 369 T HN 0.231 nan 8.240 nan 0.000 0.480 370 R N 2.852 123.319 120.500 -0.056 0.000 2.502 370 R HA 0.458 4.800 4.340 0.003 0.000 0.300 370 R C -1.038 175.250 176.300 -0.021 0.000 0.984 370 R CA -0.255 55.815 56.100 -0.050 0.000 0.882 370 R CB 0.813 31.094 30.300 -0.032 0.000 1.180 370 R HN 0.850 nan 8.270 nan 0.000 0.444 371 D N 3.713 124.104 120.400 -0.015 0.000 2.982 371 D HA -0.185 4.456 4.640 0.003 0.000 0.207 371 D C 0.722 177.021 176.300 -0.001 0.000 1.258 371 D CA 2.547 56.546 54.000 -0.001 0.000 0.758 371 D CB -0.476 40.329 40.800 0.008 0.000 0.886 371 D HN 0.949 nan 8.370 nan 0.000 0.389 372 G N 0.131 108.929 108.800 -0.003 0.000 2.136 372 G HA2 0.079 4.041 3.960 0.003 0.000 0.242 372 G HA3 0.079 4.041 3.960 0.003 0.000 0.242 372 G C 0.231 175.130 174.900 -0.002 0.000 0.989 372 G CA 0.114 45.213 45.100 -0.001 0.000 0.682 372 G HN 1.421 nan 8.290 nan 0.000 0.522 373 A N -0.724 122.093 122.820 -0.005 0.000 2.480 373 A HA 0.704 5.025 4.320 0.003 0.000 0.289 373 A C -0.192 177.390 177.584 -0.004 0.000 1.044 373 A CA -0.616 51.420 52.037 -0.002 0.000 0.761 373 A CB 0.908 19.908 19.000 0.001 0.000 1.289 373 A HN 0.889 nan 8.150 nan 0.000 0.401 374 I N 1.945 122.516 120.570 0.001 0.000 2.880 374 I HA 0.057 4.229 4.170 0.003 0.000 0.296 374 I C 1.247 177.374 176.117 0.016 0.000 1.220 374 I CA 0.910 62.215 61.300 0.009 0.000 1.435 374 I CB 0.879 38.888 38.000 0.016 0.000 1.339 374 I HN 0.449 nan 8.210 nan 0.000 0.583 375 V N 3.885 123.816 119.914 0.028 0.000 3.250 375 V HA 0.048 4.170 4.120 0.003 0.000 0.240 375 V C 0.697 176.820 176.094 0.048 0.000 1.275 375 V CA 0.058 62.375 62.300 0.028 0.000 1.206 375 V CB -0.260 31.570 31.823 0.013 0.000 0.976 375 V HN 0.710 nan 8.190 nan 0.000 0.467 376 H N 2.613 121.678 119.070 -0.009 0.000 3.091 376 H HA 0.054 4.612 4.556 0.003 0.000 0.289 376 H C -1.673 173.656 175.328 0.002 0.000 0.995 376 H CA -1.178 54.870 56.048 0.000 0.000 1.461 376 H CB 1.686 31.447 29.762 -0.002 0.000 1.510 376 H HN 0.075 nan 8.280 nan 0.000 0.546 377 P HA -0.246 nan 4.420 nan 0.000 0.216 377 P C 1.037 178.395 177.300 0.096 0.000 1.167 377 P CA 2.651 65.725 63.100 -0.043 0.000 0.933 377 P CB -0.124 31.490 31.700 -0.144 0.000 0.793 378 A N -1.575 121.385 122.820 0.234 0.000 2.285 378 A HA -0.100 4.222 4.320 0.003 0.000 0.214 378 A C 0.932 178.597 177.584 0.134 0.000 1.188 378 A CA 0.952 53.109 52.037 0.200 0.000 0.707 378 A CB -1.391 17.754 19.000 0.242 0.000 0.771 378 A HN 0.189 nan 8.150 nan 0.000 0.488 379 L N 0.396 121.704 121.223 0.141 0.000 2.435 379 L HA 0.183 4.525 4.340 0.003 0.000 0.253 379 L C 0.361 177.259 176.870 0.046 0.000 1.087 379 L CA -0.533 54.348 54.840 0.068 0.000 0.950 379 L CB 0.217 42.309 42.059 0.056 0.000 1.304 379 L HN 0.198 nan 8.230 nan 0.000 0.453 380 T N 1.374 115.948 114.554 0.033 0.000 3.414 380 T HA -0.192 4.160 4.350 0.003 0.000 0.377 380 T C 0.631 175.343 174.700 0.021 0.000 0.767 380 T CA 1.105 63.219 62.100 0.022 0.000 1.894 380 T CB -0.882 67.994 68.868 0.014 0.000 1.781 380 T HN 0.992 nan 8.240 nan 0.000 0.643 381 G N 0.000 108.816 108.800 0.026 0.000 5.446 381 G HA2 0.000 3.962 3.960 0.003 0.000 0.244 381 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 381 G CA 0.000 45.112 45.100 0.020 0.000 0.502 381 G HN 0.000 nan 8.290 nan 0.000 0.925