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 1l7d_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKIAIPKERR PGEDRVAISP EVVKKLVGLG FEVIVEQGAG VGASITDDAL DATA SEQUENCE TAAGATIAST AAQALSQADV VWKVQRPMTA EEGTDEVALI KEGAVLMCHL DATA SEQUENCE GALTNRPVVE ALTKRKITAY AMELMPRISR AQSMDILSSQ SNLAGYRAVI DATA SEQUENCE DGAYEFARAF PMMMTAAGTV PPARVLVFGV GVAGLQAIAT AKRLGAVVMA DATA SEQUENCE TDVRAATKEQ VESLGGKFIT VXXXXXXXXX XXXXXXXXXX XXXXKKQAEA DATA SEQUENCE VLKELVKTDI AITTALIPGK PAPVLITEEM VTKMKPGSVI IDLAVEAGGN DATA SEQUENCE CPLSEPGKIV VKHGVKIVGH TNVPSRVAAD ASPLFAKNLL NFLTPHVDKD DATA SEQUENCE TKTLVMKLED ETVSGTCVTR DGAIVHP 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 0.000 176.285 176.300 -0.026 0.000 1.140 1 M CA 0.000 55.204 55.300 -0.160 0.000 0.988 1 M CB 0.000 32.468 32.600 -0.220 0.000 1.302 2 K N 1.428 121.870 120.400 0.071 0.000 2.376 2 K HA 0.796 5.129 4.320 0.021 0.000 0.257 2 K C -2.011 174.660 176.600 0.118 0.000 0.939 2 K CA -0.433 55.912 56.287 0.097 0.000 0.809 2 K CB 1.974 34.497 32.500 0.039 0.000 1.121 2 K HN 0.623 nan 8.250 nan 0.000 0.425 3 I N 2.997 123.603 120.570 0.060 0.000 2.465 3 I HA 0.685 4.867 4.170 0.021 0.000 0.291 3 I C -1.401 174.627 176.117 -0.148 0.000 1.014 3 I CA -0.524 60.691 61.300 -0.142 0.000 1.093 3 I CB 1.649 39.336 38.000 -0.521 0.000 1.267 3 I HN 0.802 nan 8.210 nan 0.000 0.431 4 A N 7.359 130.111 122.820 -0.115 0.000 2.401 4 A HA 0.852 5.185 4.320 0.021 0.000 0.310 4 A C -1.425 176.154 177.584 -0.008 0.000 1.075 4 A CA -0.477 51.530 52.037 -0.051 0.000 0.746 4 A CB 1.380 20.377 19.000 -0.005 0.000 1.277 4 A HN 0.556 nan 8.150 nan 0.000 0.425 5 I N 3.086 123.669 120.570 0.021 0.000 2.439 5 I HA 0.460 4.643 4.170 0.021 0.000 0.285 5 I C -2.293 173.860 176.117 0.059 0.000 1.021 5 I CA -1.559 59.790 61.300 0.082 0.000 1.091 5 I CB 2.270 40.337 38.000 0.112 0.000 1.242 5 I HN 0.465 nan 8.210 nan 0.000 0.439 6 P HA 0.290 nan 4.420 nan 0.000 0.287 6 P C -1.014 176.304 177.300 0.031 0.000 1.296 6 P CA -0.911 62.212 63.100 0.040 0.000 0.811 6 P CB 1.353 33.076 31.700 0.039 0.000 1.211 7 K N 0.614 121.024 120.400 0.017 0.000 2.237 7 K HA 0.107 4.440 4.320 0.021 0.000 0.270 7 K C 0.119 176.718 176.600 -0.002 0.000 1.015 7 K CA -0.288 56.002 56.287 0.005 0.000 0.949 7 K CB 0.343 32.843 32.500 0.001 0.000 0.976 7 K HN 0.306 nan 8.250 nan 0.000 0.472 8 E N 3.008 123.198 120.200 -0.017 0.000 2.344 8 E HA 0.000 4.363 4.350 0.021 0.000 0.270 8 E C 0.363 176.949 176.600 -0.025 0.000 1.021 8 E CA 0.107 56.490 56.400 -0.030 0.000 0.887 8 E CB 1.414 31.078 29.700 -0.060 0.000 0.997 8 E HN 0.489 nan 8.360 nan 0.000 0.429 9 R N 1.783 122.272 120.500 -0.019 0.000 2.175 9 R HA 0.104 4.457 4.340 0.021 0.000 0.202 9 R C 0.377 176.665 176.300 -0.021 0.000 1.018 9 R CA 0.289 56.380 56.100 -0.016 0.000 1.029 9 R CB 0.255 30.551 30.300 -0.007 0.000 0.959 9 R HN 0.356 nan 8.270 nan 0.000 0.480 10 R N 1.379 121.863 120.500 -0.027 0.000 2.697 10 R HA 0.034 4.387 4.340 0.021 0.000 0.265 10 R C -2.163 174.118 176.300 -0.033 0.000 1.009 10 R CA -1.238 54.844 56.100 -0.030 0.000 1.099 10 R CB -0.305 29.971 30.300 -0.040 0.000 0.965 10 R HN -0.011 nan 8.270 nan 0.000 0.428 11 P HA -0.063 nan 4.420 nan 0.000 0.260 11 P C 0.539 177.820 177.300 -0.032 0.000 1.185 11 P CA 1.040 64.125 63.100 -0.026 0.000 0.763 11 P CB 0.455 32.143 31.700 -0.020 0.000 0.776 12 G N 2.005 110.786 108.800 -0.032 0.000 2.189 12 G HA2 -0.290 3.683 3.960 0.021 0.000 0.267 12 G HA3 -0.290 3.683 3.960 0.021 0.000 0.267 12 G C 0.230 175.101 174.900 -0.049 0.000 0.975 12 G CA 0.107 45.184 45.100 -0.038 0.000 0.644 12 G HN 0.618 nan 8.290 nan 0.000 0.537 13 E N 1.076 121.243 120.200 -0.055 0.000 2.105 13 E HA 0.494 4.857 4.350 0.021 0.000 0.285 13 E C 0.528 177.088 176.600 -0.067 0.000 1.055 13 E CA -0.402 55.955 56.400 -0.072 0.000 0.843 13 E CB 0.467 30.117 29.700 -0.083 0.000 1.067 13 E HN 0.165 nan 8.360 nan 0.000 0.398 14 D N 3.713 124.072 120.400 -0.069 0.000 2.398 14 D HA 0.089 4.742 4.640 0.021 0.000 0.210 14 D C 0.031 176.290 176.300 -0.067 0.000 1.094 14 D CA 0.035 53.999 54.000 -0.059 0.000 0.839 14 D CB 0.329 41.098 40.800 -0.052 0.000 0.963 14 D HN 0.325 nan 8.370 nan 0.000 0.506 15 R N 0.185 120.626 120.500 -0.097 0.000 2.637 15 R HA 0.505 4.858 4.340 0.021 0.000 0.269 15 R C -0.380 175.849 176.300 -0.118 0.000 1.089 15 R CA -0.340 55.688 56.100 -0.121 0.000 1.177 15 R CB 1.680 31.861 30.300 -0.198 0.000 1.091 15 R HN -0.165 nan 8.270 nan 0.000 0.540 16 V N 0.183 120.037 119.914 -0.100 0.000 2.888 16 V HA 0.454 4.587 4.120 0.021 0.000 0.309 16 V C -0.797 175.289 176.094 -0.014 0.000 1.114 16 V CA -0.501 61.769 62.300 -0.050 0.000 0.940 16 V CB 2.057 33.880 31.823 -0.001 0.000 1.021 16 V HN 0.891 nan 8.190 nan 0.000 0.426 17 A N 6.183 129.035 122.820 0.053 0.000 2.916 17 A HA 0.652 4.985 4.320 0.021 0.000 0.254 17 A C -0.237 177.537 177.584 0.316 0.000 1.544 17 A CA 0.263 52.432 52.037 0.220 0.000 1.224 17 A CB -0.939 18.242 19.000 0.302 0.000 1.012 17 A HN 1.027 nan 8.150 nan 0.000 0.636 18 I N -0.930 119.771 120.570 0.218 0.000 2.947 18 I HA 0.509 4.692 4.170 0.021 0.000 0.301 18 I C -0.801 175.398 176.117 0.136 0.000 1.453 18 I CA 0.206 61.638 61.300 0.219 0.000 0.984 18 I CB 2.229 40.333 38.000 0.172 0.000 1.333 18 I HN 0.210 nan 8.210 nan 0.000 0.475 19 S N 4.352 120.126 115.700 0.125 0.000 2.537 19 S HA 0.660 5.143 4.470 0.021 0.000 0.270 19 S C -2.719 171.921 174.600 0.067 0.000 1.142 19 S CA -1.122 57.127 58.200 0.081 0.000 0.870 19 S CB 2.042 65.288 63.200 0.077 0.000 1.112 19 S HN 0.398 nan 8.310 nan 0.000 0.466 20 P HA -0.138 nan 4.420 nan 0.000 0.216 20 P C 1.442 178.765 177.300 0.038 0.000 1.150 20 P CA 1.105 64.226 63.100 0.035 0.000 0.843 20 P CB 0.150 31.865 31.700 0.026 0.000 0.787 21 E N -0.165 120.059 120.200 0.041 0.000 2.051 21 E HA -0.128 4.235 4.350 0.021 0.000 0.192 21 E C 1.773 178.405 176.600 0.053 0.000 0.991 21 E CA 1.314 57.738 56.400 0.040 0.000 0.799 21 E CB -0.364 29.358 29.700 0.037 0.000 0.748 21 E HN 0.028 nan 8.360 nan 0.000 0.449 22 V N 0.715 120.675 119.914 0.076 0.000 2.809 22 V HA -0.165 3.968 4.120 0.021 0.000 0.256 22 V C 2.492 178.631 176.094 0.075 0.000 1.080 22 V CA 0.851 63.215 62.300 0.107 0.000 1.102 22 V CB 0.004 31.940 31.823 0.190 0.000 0.705 22 V HN 0.111 nan 8.190 nan 0.000 0.475 23 V N -0.210 119.735 119.914 0.052 0.000 2.427 23 V HA -0.245 3.888 4.120 0.021 0.000 0.248 23 V C 2.485 178.589 176.094 0.016 0.000 1.051 23 V CA 1.924 64.233 62.300 0.015 0.000 1.048 23 V CB -0.565 31.268 31.823 0.016 0.000 0.666 23 V HN 0.449 nan 8.190 nan 0.000 0.456 24 K N 0.115 120.531 120.400 0.028 0.000 2.057 24 K HA -0.121 4.211 4.320 0.021 0.000 0.207 24 K C 2.213 178.834 176.600 0.035 0.000 1.049 24 K CA 1.144 57.448 56.287 0.028 0.000 0.931 24 K CB -0.179 32.337 32.500 0.027 0.000 0.714 24 K HN 0.209 nan 8.250 nan 0.000 0.440 25 K N 0.370 120.795 120.400 0.042 0.000 2.097 25 K HA -0.062 4.271 4.320 0.021 0.000 0.205 25 K C 2.088 178.726 176.600 0.063 0.000 1.050 25 K CA 1.106 57.424 56.287 0.052 0.000 0.938 25 K CB -0.300 32.236 32.500 0.061 0.000 0.718 25 K HN 0.192 nan 8.250 nan 0.000 0.442 26 L N 0.513 121.754 121.223 0.031 0.000 2.027 26 L HA -0.160 4.193 4.340 0.021 0.000 0.206 26 L C 2.420 179.382 176.870 0.152 0.000 1.074 26 L CA 0.783 55.634 54.840 0.017 0.000 0.745 26 L CB -0.568 41.370 42.059 -0.203 0.000 0.898 26 L HN -0.130 nan 8.230 nan 0.000 0.433 27 V N 0.236 120.200 119.914 0.082 0.000 2.332 27 V HA -0.230 3.903 4.120 0.021 0.000 0.248 27 V C 2.558 178.695 176.094 0.072 0.000 1.055 27 V CA 2.023 64.370 62.300 0.078 0.000 1.038 27 V CB -1.268 30.579 31.823 0.040 0.000 0.651 27 V HN 0.594 nan 8.190 nan 0.000 0.450 28 G N -0.709 108.129 108.800 0.065 0.000 2.471 28 G HA2 -0.140 3.833 3.960 0.021 0.000 0.219 28 G HA3 -0.140 3.833 3.960 0.021 0.000 0.219 28 G C 1.436 176.373 174.900 0.061 0.000 1.125 28 G CA 0.355 45.485 45.100 0.050 0.000 0.775 28 G HN 0.504 nan 8.290 nan 0.000 0.548 29 L N -0.056 121.239 121.223 0.119 0.000 2.599 29 L HA 0.257 4.610 4.340 0.021 0.000 0.230 29 L C 1.987 178.882 176.870 0.042 0.000 1.141 29 L CA 0.541 55.466 54.840 0.142 0.000 0.877 29 L CB 0.198 42.445 42.059 0.313 0.000 1.009 29 L HN 0.372 nan 8.230 nan 0.000 0.447 30 G N -0.818 107.993 108.800 0.019 0.000 2.163 30 G HA2 -0.261 3.712 3.960 0.021 0.000 0.213 30 G HA3 -0.261 3.712 3.960 0.021 0.000 0.213 30 G C 0.083 174.876 174.900 -0.178 0.000 0.991 30 G CA -0.605 44.432 45.100 -0.105 0.000 0.653 30 G HN 0.126 nan 8.290 nan 0.000 0.518 31 F N 1.022 120.940 119.950 -0.053 0.000 2.371 31 F HA 0.559 5.099 4.527 0.022 0.000 0.329 31 F C 0.926 176.686 175.800 -0.068 0.000 1.107 31 F CA -0.330 57.626 58.000 -0.074 0.000 1.137 31 F CB 1.101 40.030 39.000 -0.118 0.000 1.214 31 F HN 0.065 nan 8.300 nan 0.000 0.536 32 E N 2.025 122.310 120.200 0.141 0.000 2.081 32 E HA 0.393 4.756 4.350 0.021 0.000 0.276 32 E C -1.511 175.121 176.600 0.053 0.000 0.950 32 E CA -0.483 55.954 56.400 0.062 0.000 0.776 32 E CB 1.012 30.728 29.700 0.028 0.000 1.094 32 E HN 0.370 nan 8.360 nan 0.000 0.402 33 V N 6.788 126.712 119.914 0.018 0.000 2.432 33 V HA 0.345 4.478 4.120 0.021 0.000 0.275 33 V C 0.174 176.255 176.094 -0.023 0.000 1.043 33 V CA -0.333 61.947 62.300 -0.033 0.000 0.925 33 V CB 0.933 32.724 31.823 -0.054 0.000 0.985 33 V HN 0.624 nan 8.190 nan 0.000 0.466 34 I N 5.312 125.863 120.570 -0.031 0.000 2.466 34 I HA 0.567 4.749 4.170 0.021 0.000 0.289 34 I C -0.804 175.306 176.117 -0.011 0.000 1.026 34 I CA -0.737 60.554 61.300 -0.014 0.000 1.078 34 I CB 2.177 40.174 38.000 -0.006 0.000 1.249 34 I HN 0.270 nan 8.210 nan 0.000 0.429 35 V N 4.846 124.759 119.914 -0.000 0.000 2.656 35 V HA 0.295 4.428 4.120 0.021 0.000 0.307 35 V C 0.045 176.146 176.094 0.012 0.000 1.051 35 V CA -0.808 61.498 62.300 0.010 0.000 0.893 35 V CB 2.059 33.891 31.823 0.015 0.000 0.999 35 V HN 0.736 nan 8.190 nan 0.000 0.426 36 E N 2.528 122.737 120.200 0.016 0.000 2.392 36 E HA 0.064 4.427 4.350 0.021 0.000 0.264 36 E C 0.102 176.709 176.600 0.010 0.000 1.024 36 E CA -0.231 56.177 56.400 0.013 0.000 0.903 36 E CB 0.684 30.393 29.700 0.015 0.000 0.963 36 E HN 0.716 nan 8.360 nan 0.000 0.432 37 Q N 2.697 122.501 119.800 0.008 0.000 2.283 37 Q HA -0.024 4.329 4.340 0.021 0.000 0.301 37 Q C 0.569 176.572 176.000 0.005 0.000 1.063 37 Q CA 1.019 56.826 55.803 0.006 0.000 0.952 37 Q CB 0.129 28.870 28.738 0.005 0.000 1.166 37 Q HN 0.879 nan 8.270 nan 0.000 0.381 38 G N 2.782 111.585 108.800 0.004 0.000 2.203 38 G HA2 -0.351 3.622 3.960 0.021 0.000 0.263 38 G HA3 -0.351 3.622 3.960 0.021 0.000 0.263 38 G C 0.644 175.545 174.900 0.002 0.000 1.012 38 G CA 0.531 45.632 45.100 0.002 0.000 0.749 38 G HN 0.929 nan 8.290 nan 0.000 0.512 39 A N -0.516 122.307 122.820 0.006 0.000 2.014 39 A HA 0.428 4.761 4.320 0.021 0.000 0.218 39 A C 2.399 179.985 177.584 0.003 0.000 1.163 39 A CA 2.102 54.143 52.037 0.006 0.000 0.652 39 A CB -0.172 18.838 19.000 0.016 0.000 0.808 39 A HN 1.546 nan 8.150 nan 0.000 0.449 40 G N -1.196 107.607 108.800 0.005 0.000 3.233 40 G HA2 0.297 4.270 3.960 0.021 0.000 0.234 40 G HA3 0.297 4.270 3.960 0.021 0.000 0.234 40 G C 1.054 175.952 174.900 -0.003 0.000 1.137 40 G CA 0.638 45.740 45.100 0.003 0.000 0.763 40 G HN 0.174 nan 8.290 nan 0.000 0.549 41 V N 1.665 121.576 119.914 -0.005 0.000 2.282 41 V HA -0.167 3.966 4.120 0.021 0.000 0.249 41 V C 3.033 179.119 176.094 -0.013 0.000 1.057 41 V CA 2.410 64.705 62.300 -0.008 0.000 1.032 41 V CB -0.801 31.017 31.823 -0.008 0.000 0.645 41 V HN 0.403 nan 8.190 nan 0.000 0.447 42 G N -1.024 107.765 108.800 -0.018 0.000 2.509 42 G HA2 -0.002 3.971 3.960 0.021 0.000 0.218 42 G HA3 -0.002 3.971 3.960 0.021 0.000 0.218 42 G C 1.203 176.088 174.900 -0.025 0.000 1.124 42 G CA 0.780 45.865 45.100 -0.025 0.000 0.776 42 G HN 0.677 nan 8.290 nan 0.000 0.547 43 A N -0.544 122.264 122.820 -0.019 0.000 2.500 43 A HA 0.566 4.899 4.320 0.021 0.000 0.267 43 A C 1.400 178.979 177.584 -0.009 0.000 1.290 43 A CA 0.868 52.895 52.037 -0.016 0.000 0.928 43 A CB 0.031 19.023 19.000 -0.013 0.000 1.066 43 A HN 0.536 nan 8.150 nan 0.000 0.516 44 S N -1.097 114.598 115.700 -0.009 0.000 3.561 44 S HA -0.158 4.325 4.470 0.021 0.000 0.318 44 S C 0.031 174.631 174.600 -0.000 0.000 1.181 44 S CA 1.121 59.318 58.200 -0.005 0.000 0.916 44 S CB -1.887 61.309 63.200 -0.007 0.000 0.966 44 S HN 0.609 nan 8.310 nan 0.000 0.550 45 I N 2.623 123.195 120.570 0.002 0.000 2.371 45 I HA 0.221 4.403 4.170 0.021 0.000 0.282 45 I C 0.942 177.063 176.117 0.007 0.000 1.031 45 I CA -0.343 60.962 61.300 0.008 0.000 1.180 45 I CB 1.230 39.239 38.000 0.015 0.000 1.336 45 I HN 0.253 nan 8.210 nan 0.000 0.467 46 T N 0.157 114.715 114.554 0.006 0.000 2.868 46 T HA 0.147 4.510 4.350 0.021 0.000 0.292 46 T C 0.888 175.593 174.700 0.008 0.000 1.028 46 T CA -0.673 61.430 62.100 0.006 0.000 1.059 46 T CB 1.482 70.353 68.868 0.004 0.000 0.991 46 T HN 0.405 nan 8.240 nan 0.000 0.531 47 D N 0.385 120.789 120.400 0.007 0.000 2.117 47 D HA -0.146 4.507 4.640 0.021 0.000 0.197 47 D C 1.650 177.954 176.300 0.007 0.000 0.987 47 D CA 1.170 55.175 54.000 0.007 0.000 0.829 47 D CB -0.201 40.603 40.800 0.006 0.000 0.961 47 D HN 0.748 nan 8.370 nan 0.000 0.460 48 D N 0.660 121.064 120.400 0.006 0.000 2.178 48 D HA -0.100 4.553 4.640 0.021 0.000 0.201 48 D C 1.944 178.248 176.300 0.007 0.000 0.980 48 D CA 0.955 54.959 54.000 0.006 0.000 0.842 48 D CB 0.217 41.020 40.800 0.005 0.000 0.948 48 D HN 0.064 nan 8.370 nan 0.000 0.472 49 A N 0.715 123.540 122.820 0.008 0.000 1.902 49 A HA -0.106 4.227 4.320 0.021 0.000 0.217 49 A C 2.543 180.135 177.584 0.012 0.000 1.181 49 A CA 0.849 52.892 52.037 0.010 0.000 0.623 49 A CB -0.675 18.331 19.000 0.010 0.000 0.818 49 A HN 0.320 nan 8.150 nan 0.000 0.443 50 L N -1.011 120.219 121.223 0.013 0.000 2.109 50 L HA -0.113 4.240 4.340 0.021 0.000 0.207 50 L C 2.716 179.593 176.870 0.011 0.000 1.086 50 L CA 1.560 56.409 54.840 0.015 0.000 0.760 50 L CB -0.823 41.246 42.059 0.016 0.000 0.910 50 L HN 0.311 nan 8.230 nan 0.000 0.437 51 T N 0.064 114.624 114.554 0.009 0.000 2.746 51 T HA -0.151 4.211 4.350 0.021 0.000 0.267 51 T C 2.034 176.739 174.700 0.008 0.000 1.039 51 T CA 1.298 63.403 62.100 0.007 0.000 1.142 51 T CB -0.186 68.685 68.868 0.006 0.000 0.866 51 T HN 0.434 nan 8.240 nan 0.000 0.444 52 A N 1.333 124.158 122.820 0.008 0.000 1.972 52 A HA 0.150 4.483 4.320 0.021 0.000 0.219 52 A C 2.495 180.085 177.584 0.010 0.000 1.169 52 A CA 1.701 53.743 52.037 0.008 0.000 0.635 52 A CB -0.839 18.166 19.000 0.008 0.000 0.810 52 A HN 0.510 nan 8.150 nan 0.000 0.446 53 A N -2.084 120.743 122.820 0.012 0.000 2.167 53 A HA 0.398 4.731 4.320 0.021 0.000 0.214 53 A C 1.704 179.296 177.584 0.013 0.000 1.151 53 A CA 1.354 53.399 52.037 0.014 0.000 0.735 53 A CB -0.677 18.333 19.000 0.017 0.000 0.802 53 A HN 1.874 nan 8.150 nan 0.000 0.467 54 G N -2.653 106.153 108.800 0.010 0.000 2.143 54 G HA2 0.236 4.208 3.960 0.021 0.000 0.175 54 G HA3 0.236 4.208 3.960 0.021 0.000 0.175 54 G C 0.208 175.113 174.900 0.007 0.000 1.004 54 G CA 0.084 45.190 45.100 0.009 0.000 0.671 54 G HN 1.405 nan 8.290 nan 0.000 0.512 55 A N -0.210 122.614 122.820 0.006 0.000 2.282 55 A HA 0.886 5.219 4.320 0.021 0.000 0.319 55 A C 0.434 178.020 177.584 0.003 0.000 1.121 55 A CA 0.393 52.431 52.037 0.002 0.000 0.836 55 A CB 0.963 19.963 19.000 0.001 0.000 1.146 55 A HN 0.662 nan 8.150 nan 0.000 0.494 56 T N 2.186 116.740 114.554 0.001 0.000 2.829 56 T HA 0.482 4.845 4.350 0.021 0.000 0.282 56 T C -0.197 174.504 174.700 0.003 0.000 0.990 56 T CA -0.166 61.936 62.100 0.002 0.000 1.028 56 T CB 0.596 69.465 68.868 0.002 0.000 0.951 56 T HN 0.367 nan 8.240 nan 0.000 0.460 57 I N 2.816 123.389 120.570 0.004 0.000 2.321 57 I HA 0.496 4.679 4.170 0.021 0.000 0.291 57 I C 0.531 176.651 176.117 0.005 0.000 0.998 57 I CA -0.983 60.320 61.300 0.005 0.000 1.227 57 I CB 0.709 38.712 38.000 0.005 0.000 1.368 57 I HN 0.675 nan 8.210 nan 0.000 0.466 58 A N 4.399 127.222 122.820 0.006 0.000 2.301 58 A HA 0.468 4.801 4.320 0.021 0.000 0.312 58 A C 1.109 178.697 177.584 0.006 0.000 1.182 58 A CA -0.176 51.865 52.037 0.006 0.000 0.826 58 A CB 0.763 19.768 19.000 0.007 0.000 1.134 58 A HN 0.823 nan 8.150 nan 0.000 0.501 59 S N 1.388 117.091 115.700 0.005 0.000 2.399 59 S HA -0.027 4.456 4.470 0.021 0.000 0.231 59 S C 0.967 175.570 174.600 0.005 0.000 1.022 59 S CA 1.485 59.688 58.200 0.005 0.000 0.983 59 S CB -0.684 62.518 63.200 0.004 0.000 0.803 59 S HN 1.513 nan 8.310 nan 0.000 0.480 60 T N -3.522 111.036 114.554 0.006 0.000 2.831 60 T HA 0.837 5.200 4.350 0.021 0.000 0.287 60 T C 1.007 175.713 174.700 0.009 0.000 1.070 60 T CA -0.394 61.710 62.100 0.007 0.000 1.010 60 T CB 1.254 70.126 68.868 0.007 0.000 1.264 60 T HN 0.152 nan 8.240 nan 0.000 0.532 61 A N 0.598 123.424 122.820 0.010 0.000 1.854 61 A HA 0.361 4.694 4.320 0.021 0.000 0.214 61 A C 2.616 180.209 177.584 0.015 0.000 1.192 61 A CA 1.794 53.839 52.037 0.014 0.000 0.611 61 A CB -1.604 17.404 19.000 0.014 0.000 0.832 61 A HN 1.371 nan 8.150 nan 0.000 0.442 62 A N -0.940 121.887 122.820 0.013 0.000 1.892 62 A HA -0.270 4.063 4.320 0.021 0.000 0.218 62 A C 2.075 179.667 177.584 0.013 0.000 1.188 62 A CA 2.205 54.250 52.037 0.013 0.000 0.631 62 A CB -0.619 18.387 19.000 0.011 0.000 0.822 62 A HN 0.486 nan 8.150 nan 0.000 0.447 63 Q N -0.740 119.067 119.800 0.011 0.000 2.291 63 Q HA 0.079 4.432 4.340 0.021 0.000 0.206 63 Q C 2.142 178.148 176.000 0.011 0.000 0.976 63 Q CA 1.490 57.299 55.803 0.010 0.000 0.875 63 Q CB -0.521 28.222 28.738 0.008 0.000 0.927 63 Q HN 0.692 nan 8.270 nan 0.000 0.450 64 A N -0.564 122.263 122.820 0.013 0.000 1.903 64 A HA 0.018 4.351 4.320 0.021 0.000 0.213 64 A C 1.673 179.267 177.584 0.016 0.000 1.185 64 A CA 0.724 52.769 52.037 0.013 0.000 0.628 64 A CB -0.169 18.840 19.000 0.015 0.000 0.830 64 A HN 0.342 nan 8.150 nan 0.000 0.446 65 L N 0.619 121.854 121.223 0.021 0.000 2.529 65 L HA -0.016 4.336 4.340 0.021 0.000 0.223 65 L C 2.645 179.529 176.870 0.024 0.000 1.113 65 L CA 0.759 55.615 54.840 0.026 0.000 0.861 65 L CB -0.365 41.714 42.059 0.033 0.000 1.012 65 L HN 0.541 nan 8.230 nan 0.000 0.461 66 S N 0.839 116.551 115.700 0.019 0.000 2.369 66 S HA -0.335 4.148 4.470 0.021 0.000 0.225 66 S C 1.689 176.300 174.600 0.018 0.000 1.043 66 S CA 1.564 59.774 58.200 0.017 0.000 1.074 66 S CB -0.431 62.777 63.200 0.013 0.000 0.962 66 S HN 0.564 nan 8.310 nan 0.000 0.433 67 Q N 1.134 120.944 119.800 0.017 0.000 2.247 67 Q HA 0.536 4.889 4.340 0.021 0.000 0.204 67 Q C 0.296 176.309 176.000 0.022 0.000 0.872 67 Q CA 0.056 55.869 55.803 0.017 0.000 0.951 67 Q CB 0.451 29.196 28.738 0.012 0.000 1.099 67 Q HN 0.706 nan 8.270 nan 0.000 0.501 68 A N 1.175 124.010 122.820 0.025 0.000 2.524 68 A HA -0.032 4.301 4.320 0.021 0.000 0.250 68 A C 0.335 177.946 177.584 0.045 0.000 1.078 68 A CA 0.048 52.104 52.037 0.031 0.000 0.761 68 A CB 0.238 19.254 19.000 0.026 0.000 1.012 68 A HN 0.188 nan 8.150 nan 0.000 0.500 69 D N 1.071 121.507 120.400 0.059 0.000 2.271 69 D HA 0.083 4.736 4.640 0.021 0.000 0.206 69 D C -0.018 176.342 176.300 0.101 0.000 0.967 69 D CA 1.159 55.203 54.000 0.074 0.000 0.867 69 D CB 0.381 41.226 40.800 0.074 0.000 0.960 69 D HN 0.272 nan 8.370 nan 0.000 0.509 70 V N 1.360 121.328 119.914 0.090 0.000 2.638 70 V HA 0.325 4.458 4.120 0.021 0.000 0.306 70 V C -0.267 175.840 176.094 0.022 0.000 1.052 70 V CA -0.795 61.553 62.300 0.080 0.000 0.885 70 V CB 2.831 34.677 31.823 0.039 0.000 0.999 70 V HN -0.269 nan 8.190 nan 0.000 0.424 71 V N 3.046 123.032 119.914 0.120 0.000 2.540 71 V HA 0.561 4.694 4.120 0.021 0.000 0.302 71 V C -1.288 175.023 176.094 0.361 0.000 1.035 71 V CA -0.611 61.778 62.300 0.147 0.000 0.873 71 V CB 2.190 34.096 31.823 0.137 0.000 0.992 71 V HN 0.827 nan 8.190 nan 0.000 0.428 72 W N 3.667 125.006 121.300 0.066 0.000 2.587 72 W HA 0.761 5.434 4.660 0.022 0.000 0.324 72 W C -0.016 176.563 176.519 0.099 0.000 1.040 72 W CA -1.320 56.081 57.345 0.093 0.000 1.222 72 W CB 1.576 31.082 29.460 0.076 0.000 1.381 72 W HN 0.420 nan 8.180 nan 0.000 0.483 73 K N 1.143 121.728 120.400 0.308 0.000 2.495 73 K HA 0.505 4.838 4.320 0.021 0.000 0.268 73 K C 0.163 176.849 176.600 0.144 0.000 1.008 73 K CA -0.813 55.582 56.287 0.180 0.000 0.882 73 K CB 2.791 35.368 32.500 0.128 0.000 1.443 73 K HN 0.047 nan 8.250 nan 0.000 0.447 74 V N 0.414 120.291 119.914 -0.061 0.000 2.326 74 V HA -0.042 4.091 4.120 0.021 0.000 0.238 74 V C 0.459 176.496 176.094 -0.095 0.000 1.038 74 V CA 1.045 63.126 62.300 -0.365 0.000 1.032 74 V CB -0.056 31.439 31.823 -0.546 0.000 0.675 74 V HN 0.584 nan 8.190 nan 0.000 0.467 75 Q N 0.713 120.465 119.800 -0.080 0.000 2.222 75 Q HA 0.374 4.727 4.340 0.021 0.000 0.252 75 Q C -0.111 175.906 176.000 0.029 0.000 0.926 75 Q CA -0.684 55.099 55.803 -0.033 0.000 0.899 75 Q CB 1.465 30.151 28.738 -0.087 0.000 1.250 75 Q HN 0.544 nan 8.270 nan 0.000 0.441 76 R N 1.651 122.184 120.500 0.056 0.000 2.678 76 R HA 0.068 4.420 4.340 0.021 0.000 0.264 76 R C -2.289 174.035 176.300 0.039 0.000 0.995 76 R CA -0.881 55.258 56.100 0.065 0.000 1.098 76 R CB -0.561 29.779 30.300 0.066 0.000 0.949 76 R HN 0.244 nan 8.270 nan 0.000 0.422 77 P HA -0.028 nan 4.420 nan 0.000 0.272 77 P C -0.444 176.870 177.300 0.023 0.000 1.223 77 P CA 0.087 63.208 63.100 0.035 0.000 0.784 77 P CB 0.684 32.410 31.700 0.042 0.000 0.923 78 M N 1.522 121.132 119.600 0.016 0.000 2.211 78 M HA 0.198 4.691 4.480 0.021 0.000 0.356 78 M C 1.075 177.382 176.300 0.012 0.000 1.216 78 M CA -0.112 55.194 55.300 0.010 0.000 1.134 78 M CB 0.648 33.251 32.600 0.005 0.000 1.564 78 M HN 0.360 nan 8.290 nan 0.000 0.463 79 T N -0.143 114.417 114.554 0.010 0.000 2.909 79 T HA 0.473 4.836 4.350 0.021 0.000 0.289 79 T C 1.229 175.933 174.700 0.007 0.000 1.005 79 T CA -0.415 61.691 62.100 0.009 0.000 1.084 79 T CB 1.460 70.332 68.868 0.008 0.000 0.975 79 T HN 0.731 nan 8.240 nan 0.000 0.509 80 A N 1.964 124.789 122.820 0.007 0.000 1.944 80 A HA -0.263 4.070 4.320 0.021 0.000 0.222 80 A C 2.021 179.608 177.584 0.004 0.000 1.237 80 A CA 2.310 54.351 52.037 0.006 0.000 0.668 80 A CB -1.226 17.778 19.000 0.006 0.000 0.830 80 A HN 0.985 nan 8.150 nan 0.000 0.471 81 E N -0.684 119.518 120.200 0.004 0.000 2.510 81 E HA -0.100 4.263 4.350 0.021 0.000 0.202 81 E C 0.144 176.745 176.600 0.002 0.000 1.072 81 E CA 0.757 57.158 56.400 0.002 0.000 0.883 81 E CB -0.003 29.698 29.700 0.002 0.000 0.818 81 E HN 0.548 nan 8.360 nan 0.000 0.548 82 E N -0.758 119.443 120.200 0.002 0.000 2.939 82 E HA 0.202 4.565 4.350 0.021 0.000 0.215 82 E C 0.464 177.064 176.600 0.000 0.000 1.025 82 E CA 0.209 56.609 56.400 0.000 0.000 1.259 82 E CB 0.654 30.354 29.700 0.000 0.000 1.228 82 E HN 0.235 nan 8.360 nan 0.000 0.443 83 G N -0.130 108.671 108.800 0.001 0.000 2.527 83 G HA2 -0.243 3.730 3.960 0.021 0.000 0.218 83 G HA3 -0.243 3.730 3.960 0.021 0.000 0.218 83 G C 0.493 175.394 174.900 0.002 0.000 1.177 83 G CA 0.120 45.220 45.100 0.001 0.000 0.695 83 G HN 0.315 nan 8.290 nan 0.000 0.517 84 T N 1.834 116.390 114.554 0.003 0.000 3.705 84 T HA 0.454 4.817 4.350 0.021 0.000 0.342 84 T C -1.630 173.075 174.700 0.007 0.000 1.043 84 T CA -0.013 62.090 62.100 0.005 0.000 1.071 84 T CB 1.693 70.564 68.868 0.005 0.000 1.124 84 T HN 0.611 nan 8.240 nan 0.000 0.467 85 D N 2.307 122.712 120.400 0.008 0.000 2.455 85 D HA 0.089 4.742 4.640 0.021 0.000 0.234 85 D C 0.931 177.239 176.300 0.014 0.000 1.224 85 D CA -0.378 53.629 54.000 0.011 0.000 0.999 85 D CB 0.598 41.404 40.800 0.010 0.000 1.072 85 D HN 0.599 nan 8.370 nan 0.000 0.514 86 E N 0.609 120.818 120.200 0.016 0.000 2.267 86 E HA -0.133 4.230 4.350 0.021 0.000 0.197 86 E C 1.703 178.318 176.600 0.025 0.000 0.998 86 E CA 0.512 56.924 56.400 0.021 0.000 0.830 86 E CB 0.190 29.903 29.700 0.023 0.000 0.751 86 E HN 0.344 nan 8.360 nan 0.000 0.491 87 V N 1.544 121.472 119.914 0.024 0.000 2.255 87 V HA -0.298 3.835 4.120 0.021 0.000 0.247 87 V C 2.375 178.483 176.094 0.024 0.000 1.051 87 V CA 1.896 64.211 62.300 0.026 0.000 1.018 87 V CB -0.782 31.055 31.823 0.022 0.000 0.641 87 V HN 0.342 nan 8.190 nan 0.000 0.445 88 A N -0.403 122.429 122.820 0.019 0.000 2.194 88 A HA -0.131 4.201 4.320 0.021 0.000 0.220 88 A C 1.984 179.579 177.584 0.018 0.000 1.162 88 A CA 1.366 53.413 52.037 0.017 0.000 0.674 88 A CB -0.407 18.601 19.000 0.013 0.000 0.789 88 A HN 0.444 nan 8.150 nan 0.000 0.470 89 L N -0.770 120.466 121.223 0.021 0.000 2.529 89 L HA 0.256 4.609 4.340 0.021 0.000 0.223 89 L C 0.646 177.533 176.870 0.027 0.000 1.113 89 L CA 0.595 55.448 54.840 0.022 0.000 0.861 89 L CB -0.828 41.244 42.059 0.022 0.000 1.012 89 L HN 0.321 nan 8.230 nan 0.000 0.461 90 I N 1.233 121.821 120.570 0.032 0.000 2.352 90 I HA 0.058 4.241 4.170 0.021 0.000 0.290 90 I C 1.056 177.193 176.117 0.034 0.000 1.036 90 I CA -0.234 61.089 61.300 0.038 0.000 1.336 90 I CB 0.794 38.822 38.000 0.047 0.000 1.407 90 I HN 0.002 nan 8.210 nan 0.000 0.497 91 K N 7.530 127.950 120.400 0.034 0.000 2.489 91 K HA 0.017 4.350 4.320 0.021 0.000 0.278 91 K C -0.073 176.545 176.600 0.031 0.000 1.000 91 K CA 0.078 56.383 56.287 0.029 0.000 1.012 91 K CB 0.473 32.991 32.500 0.029 0.000 0.903 91 K HN 0.564 nan 8.250 nan 0.000 0.485 92 E N 1.414 121.629 120.200 0.025 0.000 2.452 92 E HA 0.003 4.366 4.350 0.021 0.000 0.261 92 E C 0.890 177.506 176.600 0.027 0.000 0.987 92 E CA 0.871 57.285 56.400 0.023 0.000 0.926 92 E CB 0.177 29.887 29.700 0.018 0.000 0.934 92 E HN 0.905 nan 8.360 nan 0.000 0.452 93 G N 1.695 110.511 108.800 0.028 0.000 2.205 93 G HA2 -0.351 3.622 3.960 0.021 0.000 0.261 93 G HA3 -0.351 3.622 3.960 0.021 0.000 0.261 93 G C 0.491 175.419 174.900 0.046 0.000 0.980 93 G CA 0.115 45.234 45.100 0.032 0.000 0.632 93 G HN 0.823 nan 8.290 nan 0.000 0.533 94 A N -0.676 122.175 122.820 0.052 0.000 2.346 94 A HA 0.682 5.015 4.320 0.021 0.000 0.255 94 A C 0.525 178.167 177.584 0.096 0.000 1.113 94 A CA 0.651 52.731 52.037 0.072 0.000 0.798 94 A CB 0.766 19.807 19.000 0.068 0.000 1.073 94 A HN 1.166 nan 8.150 nan 0.000 0.502 95 V N 0.602 120.597 119.914 0.136 0.000 2.459 95 V HA 0.472 4.605 4.120 0.021 0.000 0.295 95 V C -0.558 175.674 176.094 0.230 0.000 1.029 95 V CA -0.371 62.050 62.300 0.202 0.000 0.874 95 V CB 1.149 33.132 31.823 0.267 0.000 0.985 95 V HN 0.752 nan 8.190 nan 0.000 0.438 96 L N 6.225 127.593 121.223 0.241 0.000 2.362 96 L HA 0.751 5.104 4.340 0.021 0.000 0.275 96 L C -0.647 176.415 176.870 0.320 0.000 0.998 96 L CA -0.163 54.827 54.840 0.249 0.000 0.820 96 L CB 1.707 43.858 42.059 0.155 0.000 1.270 96 L HN 0.670 nan 8.230 nan 0.000 0.415 97 M N 6.274 126.078 119.600 0.341 0.000 2.197 97 M HA 0.671 5.164 4.480 0.021 0.000 0.301 97 M C -0.975 175.407 176.300 0.138 0.000 0.987 97 M CA -0.447 54.997 55.300 0.241 0.000 0.921 97 M CB 1.744 34.471 32.600 0.213 0.000 1.569 97 M HN 0.933 nan 8.290 nan 0.000 0.431 98 C N -0.590 118.767 119.300 0.095 0.000 3.209 98 C HA 0.397 4.870 4.460 0.021 0.000 0.353 98 C C -1.018 174.072 174.990 0.168 0.000 1.436 98 C CA -1.074 58.050 59.018 0.177 0.000 1.186 98 C CB 1.496 29.351 27.740 0.192 0.000 1.550 98 C HN 0.921 nan 8.230 nan 0.000 0.435 99 H N 1.411 120.591 119.070 0.182 0.000 2.934 99 H HA 0.439 5.008 4.556 0.021 0.000 0.273 99 H C 0.204 175.570 175.328 0.064 0.000 1.121 99 H CA 0.138 56.257 56.048 0.118 0.000 1.451 99 H CB 1.253 31.107 29.762 0.153 0.000 1.469 99 H HN 0.703 nan 8.280 nan 0.000 0.476 100 L N 4.324 125.658 121.223 0.184 0.000 2.477 100 L HA 0.188 4.541 4.340 0.021 0.000 0.220 100 L C 1.789 178.762 176.870 0.171 0.000 1.106 100 L CA 1.275 56.204 54.840 0.149 0.000 0.851 100 L CB -0.097 41.999 42.059 0.062 0.000 0.994 100 L HN 0.991 nan 8.230 nan 0.000 0.462 101 G N -0.841 108.102 108.800 0.238 0.000 2.258 101 G HA2 -0.388 3.585 3.960 0.021 0.000 0.274 101 G HA3 -0.388 3.585 3.960 0.021 0.000 0.274 101 G C 1.321 176.270 174.900 0.082 0.000 1.021 101 G CA 0.911 46.128 45.100 0.195 0.000 0.798 101 G HN 0.713 nan 8.290 nan 0.000 0.507 102 A N -0.053 122.795 122.820 0.046 0.000 1.881 102 A HA -0.132 4.201 4.320 0.021 0.000 0.219 102 A C 2.384 179.972 177.584 0.006 0.000 1.215 102 A CA 1.941 53.989 52.037 0.019 0.000 0.648 102 A CB -0.489 18.514 19.000 0.004 0.000 0.832 102 A HN 1.059 nan 8.150 nan 0.000 0.455 103 L N -0.069 121.154 121.223 -0.001 0.000 2.651 103 L HA -0.115 4.237 4.340 0.021 0.000 0.236 103 L C 1.926 178.796 176.870 -0.001 0.000 1.173 103 L CA 1.426 56.259 54.840 -0.012 0.000 0.843 103 L CB -0.709 41.340 42.059 -0.018 0.000 0.964 103 L HN 0.792 nan 8.230 nan 0.000 0.454 104 T N -6.796 107.765 114.554 0.012 0.000 3.041 104 T HA 0.117 4.480 4.350 0.021 0.000 0.276 104 T C 0.606 175.313 174.700 0.012 0.000 0.948 104 T CA -0.351 61.757 62.100 0.013 0.000 0.885 104 T CB 0.014 68.895 68.868 0.021 0.000 1.175 104 T HN 0.192 nan 8.240 nan 0.000 0.529 105 N N 1.324 120.033 118.700 0.015 0.000 2.746 105 N HA 0.356 5.108 4.740 0.021 0.000 0.250 105 N C 0.691 176.206 175.510 0.008 0.000 1.146 105 N CA -0.516 52.542 53.050 0.013 0.000 0.828 105 N CB 1.333 39.833 38.487 0.022 0.000 1.158 105 N HN 0.117 nan 8.380 nan 0.000 0.519 106 R N 1.009 121.510 120.500 0.002 0.000 2.075 106 R HA -0.043 4.310 4.340 0.021 0.000 0.232 106 R C -0.791 175.510 176.300 0.001 0.000 1.126 106 R CA 1.093 57.193 56.100 -0.001 0.000 0.963 106 R CB -0.980 29.317 30.300 -0.004 0.000 0.858 106 R HN 0.324 nan 8.270 nan 0.000 0.435 107 P HA -0.228 nan 4.420 nan 0.000 0.216 107 P C 1.591 178.895 177.300 0.007 0.000 1.157 107 P CA 1.159 64.261 63.100 0.004 0.000 0.880 107 P CB -0.002 31.701 31.700 0.004 0.000 0.791 108 V N -0.564 119.356 119.914 0.010 0.000 2.427 108 V HA -0.181 3.952 4.120 0.021 0.000 0.248 108 V C 2.107 178.208 176.094 0.012 0.000 1.051 108 V CA 1.785 64.094 62.300 0.014 0.000 1.048 108 V CB -0.894 30.942 31.823 0.021 0.000 0.666 108 V HN -0.101 nan 8.190 nan 0.000 0.456 109 V N 0.468 120.387 119.914 0.008 0.000 2.343 109 V HA -0.242 3.891 4.120 0.021 0.000 0.247 109 V C 2.471 178.565 176.094 -0.000 0.000 1.051 109 V CA 2.460 64.761 62.300 0.002 0.000 1.036 109 V CB -0.799 31.022 31.823 -0.003 0.000 0.654 109 V HN 0.663 nan 8.190 nan 0.000 0.451 110 E N 0.588 120.788 120.200 0.001 0.000 2.106 110 E HA -0.130 4.233 4.350 0.021 0.000 0.192 110 E C 2.340 178.942 176.600 0.003 0.000 0.984 110 E CA 1.179 57.579 56.400 0.001 0.000 0.806 110 E CB -0.335 29.365 29.700 0.000 0.000 0.750 110 E HN 0.594 nan 8.360 nan 0.000 0.458 111 A N 1.403 124.226 122.820 0.006 0.000 1.933 111 A HA -0.140 4.193 4.320 0.021 0.000 0.218 111 A C 2.201 179.790 177.584 0.010 0.000 1.175 111 A CA 1.011 53.053 52.037 0.008 0.000 0.628 111 A CB -0.531 18.475 19.000 0.010 0.000 0.814 111 A HN 0.114 nan 8.150 nan 0.000 0.444 112 L N -1.049 120.179 121.223 0.009 0.000 2.072 112 L HA -0.116 4.237 4.340 0.021 0.000 0.205 112 L C 2.746 179.618 176.870 0.004 0.000 1.079 112 L CA 1.634 56.480 54.840 0.010 0.000 0.752 112 L CB -0.825 41.239 42.059 0.008 0.000 0.906 112 L HN 0.310 nan 8.230 nan 0.000 0.436 113 T N -0.415 114.139 114.554 -0.001 0.000 2.788 113 T HA -0.186 4.177 4.350 0.021 0.000 0.268 113 T C 1.843 176.544 174.700 0.001 0.000 1.044 113 T CA 1.187 63.285 62.100 -0.003 0.000 1.139 113 T CB -0.104 68.761 68.868 -0.005 0.000 0.867 113 T HN 0.265 nan 8.240 nan 0.000 0.454 114 K N 0.641 121.043 120.400 0.003 0.000 2.283 114 K HA 0.035 4.367 4.320 0.021 0.000 0.202 114 K C 2.037 178.641 176.600 0.007 0.000 1.048 114 K CA 0.747 57.037 56.287 0.005 0.000 0.948 114 K CB 0.032 32.535 32.500 0.005 0.000 0.742 114 K HN 0.237 nan 8.250 nan 0.000 0.458 115 R N 0.556 121.061 120.500 0.009 0.000 2.393 115 R HA 0.117 4.470 4.340 0.021 0.000 0.244 115 R C -0.183 176.124 176.300 0.012 0.000 0.920 115 R CA 0.017 56.124 56.100 0.012 0.000 1.076 115 R CB 0.256 30.565 30.300 0.015 0.000 1.119 115 R HN 0.056 nan 8.270 nan 0.000 0.524 116 K N 0.790 121.195 120.400 0.008 0.000 3.069 116 K HA -0.164 4.169 4.320 0.021 0.000 0.267 116 K C -0.412 176.194 176.600 0.010 0.000 1.082 116 K CA 0.624 56.916 56.287 0.008 0.000 0.782 116 K CB -1.477 31.029 32.500 0.010 0.000 1.230 116 K HN 0.282 nan 8.250 nan 0.000 0.488 117 I N 1.348 121.923 120.570 0.009 0.000 2.395 117 I HA 0.038 4.221 4.170 0.021 0.000 0.289 117 I C 0.835 176.947 176.117 -0.009 0.000 1.023 117 I CA -0.211 61.098 61.300 0.015 0.000 1.350 117 I CB 1.328 39.343 38.000 0.025 0.000 1.409 117 I HN -0.032 nan 8.210 nan 0.000 0.507 118 T N 6.178 120.726 114.554 -0.009 0.000 2.749 118 T HA 0.500 4.863 4.350 0.021 0.000 0.295 118 T C 0.032 174.650 174.700 -0.137 0.000 0.936 118 T CA -0.439 61.607 62.100 -0.090 0.000 1.060 118 T CB 0.870 69.706 68.868 -0.053 0.000 0.904 118 T HN 0.691 nan 8.240 nan 0.000 0.500 119 A N 3.738 126.409 122.820 -0.248 0.000 2.343 119 A HA 0.705 5.038 4.320 0.021 0.000 0.316 119 A C -1.410 175.948 177.584 -0.377 0.000 1.104 119 A CA -0.722 51.202 52.037 -0.189 0.000 0.768 119 A CB 0.741 19.703 19.000 -0.062 0.000 1.213 119 A HN 0.810 nan 8.150 nan 0.000 0.456 120 Y N 1.379 121.715 120.300 0.059 0.000 2.356 120 Y HA 0.497 5.060 4.550 0.022 0.000 0.334 120 Y C 0.752 176.610 175.900 -0.071 0.000 0.958 120 Y CA -0.435 57.672 58.100 0.011 0.000 1.196 120 Y CB 1.810 40.316 38.460 0.075 0.000 1.137 120 Y HN 0.780 nan 8.280 nan 0.000 0.485 121 A N 5.216 128.044 122.820 0.015 0.000 2.671 121 A HA 0.189 4.522 4.320 0.021 0.000 0.306 121 A C 1.250 178.741 177.584 -0.155 0.000 1.473 121 A CA -0.392 51.614 52.037 -0.051 0.000 1.155 121 A CB -0.092 18.887 19.000 -0.035 0.000 1.123 121 A HN 0.876 nan 8.150 nan 0.000 0.545 122 M N 1.533 120.999 119.600 -0.223 0.000 2.195 122 M HA -0.171 4.322 4.480 0.021 0.000 0.260 122 M C 2.164 178.261 176.300 -0.339 0.000 1.066 122 M CA 1.791 56.873 55.300 -0.363 0.000 1.089 122 M CB -0.826 31.541 32.600 -0.388 0.000 1.377 122 M HN 0.946 nan 8.290 nan 0.000 0.411 123 E N 0.595 120.567 120.200 -0.380 0.000 2.338 123 E HA -0.137 4.226 4.350 0.021 0.000 0.197 123 E C 1.645 178.116 176.600 -0.214 0.000 1.007 123 E CA 0.905 57.071 56.400 -0.390 0.000 0.849 123 E CB -0.696 28.576 29.700 -0.714 0.000 0.774 123 E HN 0.526 nan 8.360 nan 0.000 0.506 124 L N 0.482 121.604 121.223 -0.170 0.000 2.591 124 L HA 0.192 4.545 4.340 0.021 0.000 0.228 124 L C 1.081 177.900 176.870 -0.084 0.000 1.133 124 L CA -0.560 54.230 54.840 -0.083 0.000 0.880 124 L CB -0.292 41.759 42.059 -0.013 0.000 1.033 124 L HN 0.089 nan 8.230 nan 0.000 0.450 125 M N 1.997 121.507 119.600 -0.150 0.000 2.274 125 M HA 0.008 4.501 4.480 0.021 0.000 0.377 125 M C -2.093 174.164 176.300 -0.071 0.000 1.428 125 M CA -1.108 54.107 55.300 -0.143 0.000 0.907 125 M CB -0.212 32.275 32.600 -0.188 0.000 1.974 125 M HN -0.227 nan 8.290 nan 0.000 0.479 126 P HA 0.049 nan 4.420 nan 0.000 0.266 126 P C -0.924 176.367 177.300 -0.015 0.000 1.195 126 P CA 0.048 63.140 63.100 -0.013 0.000 0.768 126 P CB 0.255 31.956 31.700 0.003 0.000 0.838 127 R N 4.598 125.093 120.500 -0.008 0.000 4.556 127 R HA 0.190 4.543 4.340 0.021 0.000 0.197 127 R C -0.073 176.225 176.300 -0.003 0.000 1.791 127 R CA 0.030 56.125 56.100 -0.008 0.000 1.526 127 R CB -1.103 29.194 30.300 -0.004 0.000 1.410 127 R HN 0.496 nan 8.270 nan 0.000 0.826 128 I N -2.484 118.085 120.570 -0.003 0.000 2.648 128 I HA 0.347 4.530 4.170 0.021 0.000 0.304 128 I C 0.756 176.872 176.117 -0.001 0.000 1.009 128 I CA -1.047 60.254 61.300 0.001 0.000 1.114 128 I CB 2.246 40.249 38.000 0.006 0.000 1.293 128 I HN -0.094 nan 8.210 nan 0.000 0.449 129 S N 2.331 118.031 115.700 -0.001 0.000 2.392 129 S HA -0.148 4.335 4.470 0.021 0.000 0.232 129 S C 1.833 176.431 174.600 -0.003 0.000 1.041 129 S CA 1.242 59.440 58.200 -0.003 0.000 1.026 129 S CB -0.442 62.756 63.200 -0.003 0.000 0.845 129 S HN 0.623 nan 8.310 nan 0.000 0.465 130 R N 0.977 121.477 120.500 0.001 0.000 2.120 130 R HA 0.026 4.379 4.340 0.021 0.000 0.234 130 R C 2.081 178.385 176.300 0.007 0.000 1.123 130 R CA 1.246 57.348 56.100 0.003 0.000 0.975 130 R CB -0.589 29.715 30.300 0.007 0.000 0.866 130 R HN 0.446 nan 8.270 nan 0.000 0.446 131 A N 0.256 123.080 122.820 0.007 0.000 2.275 131 A HA -0.006 4.327 4.320 0.021 0.000 0.212 131 A C 1.783 179.357 177.584 -0.018 0.000 1.201 131 A CA -0.021 52.019 52.037 0.004 0.000 0.843 131 A CB 0.004 19.005 19.000 0.001 0.000 0.873 131 A HN 0.304 nan 8.150 nan 0.000 0.492 132 Q N 0.524 120.314 119.800 -0.017 0.000 2.156 132 Q HA -0.232 4.121 4.340 0.021 0.000 0.211 132 Q C 2.167 178.147 176.000 -0.033 0.000 0.995 132 Q CA 2.125 57.914 55.803 -0.024 0.000 0.877 132 Q CB -0.405 28.323 28.738 -0.016 0.000 0.920 132 Q HN 0.820 nan 8.270 nan 0.000 0.416 133 S N -0.786 114.898 115.700 -0.027 0.000 2.555 133 S HA 0.015 4.498 4.470 0.021 0.000 0.230 133 S C 1.557 176.124 174.600 -0.055 0.000 0.978 133 S CA 0.559 58.738 58.200 -0.034 0.000 0.934 133 S CB 0.022 63.210 63.200 -0.020 0.000 0.766 133 S HN 0.287 nan 8.310 nan 0.000 0.533 134 M N 0.831 120.395 119.600 -0.060 0.000 2.308 134 M HA 0.283 4.776 4.480 0.021 0.000 0.269 134 M C -0.051 176.140 176.300 -0.182 0.000 1.040 134 M CA -0.131 55.110 55.300 -0.098 0.000 1.024 134 M CB 0.238 32.830 32.600 -0.015 0.000 1.465 134 M HN 0.052 nan 8.290 nan 0.000 0.517 135 D N 2.432 122.750 120.400 -0.137 0.000 2.359 135 D HA 0.071 4.724 4.640 0.021 0.000 0.250 135 D C 1.119 177.327 176.300 -0.153 0.000 1.264 135 D CA 0.005 53.921 54.000 -0.141 0.000 0.911 135 D CB 0.494 41.245 40.800 -0.082 0.000 1.056 135 D HN 0.455 nan 8.370 nan 0.000 0.499 136 I N 0.967 121.405 120.570 -0.220 0.000 2.546 136 I HA -0.153 4.029 4.170 0.021 0.000 0.255 136 I C 1.722 177.830 176.117 -0.013 0.000 1.163 136 I CA 0.435 61.625 61.300 -0.183 0.000 1.457 136 I CB -0.157 37.653 38.000 -0.317 0.000 1.092 136 I HN 0.251 nan 8.210 nan 0.000 0.434 137 L N 0.814 122.023 121.223 -0.024 0.000 2.046 137 L HA -0.141 4.212 4.340 0.021 0.000 0.208 137 L C 2.774 179.662 176.870 0.029 0.000 1.077 137 L CA 1.474 56.331 54.840 0.029 0.000 0.747 137 L CB -0.685 41.377 42.059 0.005 0.000 0.896 137 L HN 0.270 nan 8.230 nan 0.000 0.432 138 S N -0.317 115.384 115.700 0.002 0.000 2.371 138 S HA -0.150 4.333 4.470 0.021 0.000 0.224 138 S C 2.223 176.833 174.600 0.018 0.000 1.029 138 S CA 1.414 59.619 58.200 0.009 0.000 0.978 138 S CB -0.170 63.027 63.200 -0.006 0.000 0.833 138 S HN 0.610 nan 8.310 nan 0.000 0.466 139 S N 1.582 117.287 115.700 0.007 0.000 2.368 139 S HA -0.128 4.355 4.470 0.021 0.000 0.225 139 S C 1.814 176.446 174.600 0.052 0.000 1.030 139 S CA 0.808 59.019 58.200 0.019 0.000 0.999 139 S CB -0.421 62.780 63.200 0.000 0.000 0.844 139 S HN 0.327 nan 8.310 nan 0.000 0.459 140 Q N 1.649 121.498 119.800 0.082 0.000 2.137 140 Q HA 0.031 4.383 4.340 0.021 0.000 0.198 140 Q C 2.740 178.786 176.000 0.077 0.000 0.960 140 Q CA 1.665 57.528 55.803 0.099 0.000 0.847 140 Q CB -0.850 27.975 28.738 0.146 0.000 0.915 140 Q HN 0.843 nan 8.270 nan 0.000 0.448 141 S N 0.875 116.618 115.700 0.070 0.000 2.406 141 S HA -0.111 4.372 4.470 0.021 0.000 0.228 141 S C 1.693 176.334 174.600 0.068 0.000 1.020 141 S CA 1.055 59.295 58.200 0.066 0.000 0.965 141 S CB -0.367 62.868 63.200 0.059 0.000 0.798 141 S HN 0.385 nan 8.310 nan 0.000 0.488 142 N N 1.692 120.428 118.700 0.060 0.000 2.084 142 N HA -0.066 4.687 4.740 0.021 0.000 0.190 142 N C 1.820 177.382 175.510 0.087 0.000 1.030 142 N CA 1.535 54.623 53.050 0.062 0.000 0.849 142 N CB -0.276 38.235 38.487 0.041 0.000 1.012 142 N HN 0.457 nan 8.380 nan 0.000 0.423 143 L N 0.673 121.943 121.223 0.077 0.000 2.201 143 L HA -0.055 4.298 4.340 0.021 0.000 0.212 143 L C 2.668 179.632 176.870 0.157 0.000 1.105 143 L CA 0.832 55.733 54.840 0.103 0.000 0.775 143 L CB -0.407 41.685 42.059 0.055 0.000 0.913 143 L HN 0.213 nan 8.230 nan 0.000 0.440 144 A N 0.382 123.267 122.820 0.109 0.000 1.898 144 A HA -0.105 4.228 4.320 0.021 0.000 0.216 144 A C 2.400 180.042 177.584 0.097 0.000 1.181 144 A CA 1.629 53.722 52.037 0.093 0.000 0.620 144 A CB -1.104 17.938 19.000 0.071 0.000 0.819 144 A HN 0.421 nan 8.150 nan 0.000 0.442 145 G N -1.551 107.311 108.800 0.104 0.000 2.422 145 G HA2 -0.257 3.716 3.960 0.021 0.000 0.218 145 G HA3 -0.257 3.716 3.960 0.021 0.000 0.218 145 G C 1.537 176.498 174.900 0.102 0.000 1.146 145 G CA 1.267 46.424 45.100 0.094 0.000 0.769 145 G HN 0.654 nan 8.290 nan 0.000 0.547 146 Y N 1.451 121.766 120.300 0.025 0.000 2.114 146 Y HA -0.093 4.467 4.550 0.016 0.000 0.284 146 Y C 2.899 178.804 175.900 0.009 0.000 1.143 146 Y CA 2.100 60.209 58.100 0.015 0.000 1.135 146 Y CB -0.209 38.256 38.460 0.008 0.000 0.980 146 Y HN 0.134 nan 8.280 nan 0.000 0.499 147 R N 1.210 121.714 120.500 0.007 0.000 2.105 147 R HA -0.133 4.219 4.340 0.021 0.000 0.239 147 R C 2.275 178.501 176.300 -0.125 0.000 1.135 147 R CA 1.532 57.573 56.100 -0.099 0.000 0.967 147 R CB -1.106 29.236 30.300 0.069 0.000 0.861 147 R HN 0.515 nan 8.270 nan 0.000 0.442 148 A N -0.421 122.371 122.820 -0.047 0.000 1.908 148 A HA -0.123 4.210 4.320 0.021 0.000 0.218 148 A C 2.278 179.838 177.584 -0.040 0.000 1.181 148 A CA 1.845 53.877 52.037 -0.007 0.000 0.627 148 A CB -0.662 18.355 19.000 0.028 0.000 0.818 148 A HN 0.189 nan 8.150 nan 0.000 0.445 149 V N 0.442 120.288 119.914 -0.114 0.000 2.358 149 V HA -0.218 3.915 4.120 0.021 0.000 0.246 149 V C 2.425 178.376 176.094 -0.239 0.000 1.047 149 V CA 1.565 63.787 62.300 -0.131 0.000 1.035 149 V CB -0.657 31.065 31.823 -0.167 0.000 0.658 149 V HN 0.498 nan 8.190 nan 0.000 0.452 150 I N 0.283 120.644 120.570 -0.348 0.000 2.142 150 I HA -0.195 3.988 4.170 0.021 0.000 0.240 150 I C 2.353 178.417 176.117 -0.088 0.000 1.078 150 I CA 1.703 62.830 61.300 -0.288 0.000 1.343 150 I CB -1.289 36.498 38.000 -0.354 0.000 1.046 150 I HN 0.345 nan 8.210 nan 0.000 0.405 151 D N 0.836 121.210 120.400 -0.044 0.000 2.144 151 D HA -0.127 4.526 4.640 0.021 0.000 0.199 151 D C 2.218 178.615 176.300 0.163 0.000 0.984 151 D CA 1.564 55.615 54.000 0.084 0.000 0.834 151 D CB -0.313 40.562 40.800 0.126 0.000 0.955 151 D HN 0.394 nan 8.370 nan 0.000 0.465 152 G N 0.882 109.745 108.800 0.105 0.000 2.404 152 G HA2 -0.166 3.807 3.960 0.021 0.000 0.215 152 G HA3 -0.166 3.807 3.960 0.021 0.000 0.215 152 G C 1.743 176.782 174.900 0.232 0.000 1.174 152 G CA 1.191 46.380 45.100 0.148 0.000 0.780 152 G HN 0.379 nan 8.290 nan 0.000 0.537 153 A N -0.206 122.694 122.820 0.133 0.000 1.972 153 A HA -0.038 4.294 4.320 0.021 0.000 0.219 153 A C 2.187 179.892 177.584 0.202 0.000 1.169 153 A CA 1.698 53.814 52.037 0.132 0.000 0.635 153 A CB -0.628 18.116 19.000 -0.426 0.000 0.810 153 A HN 0.486 nan 8.150 nan 0.000 0.446 154 Y N 0.714 121.045 120.300 0.052 0.000 2.145 154 Y HA -0.158 4.404 4.550 0.020 0.000 0.286 154 Y C 2.160 178.126 175.900 0.109 0.000 1.145 154 Y CA 2.126 60.262 58.100 0.060 0.000 1.148 154 Y CB 0.054 38.535 38.460 0.034 0.000 0.981 154 Y HN 0.315 nan 8.280 nan 0.000 0.507 155 E N -0.414 119.916 120.200 0.217 0.000 2.358 155 E HA -0.087 4.276 4.350 0.021 0.000 0.195 155 E C -0.136 176.574 176.600 0.184 0.000 1.010 155 E CA 0.124 56.612 56.400 0.146 0.000 0.856 155 E CB -0.395 29.425 29.700 0.201 0.000 0.795 155 E HN 0.228 nan 8.360 nan 0.000 0.504 156 F N 1.437 121.418 119.950 0.051 0.000 2.456 156 F HA 0.256 4.794 4.527 0.018 0.000 0.358 156 F C 1.082 176.894 175.800 0.019 0.000 1.095 156 F CA -1.085 56.954 58.000 0.065 0.000 1.216 156 F CB 0.985 40.087 39.000 0.170 0.000 1.125 156 F HN -0.162 nan 8.300 nan 0.000 0.549 157 A N 7.093 129.762 122.820 -0.252 0.000 2.276 157 A HA 0.232 4.565 4.320 0.021 0.000 0.212 157 A C 0.918 178.196 177.584 -0.510 0.000 1.230 157 A CA 0.097 51.946 52.037 -0.313 0.000 0.844 157 A CB -0.372 18.513 19.000 -0.192 0.000 0.860 157 A HN 0.706 nan 8.150 nan 0.000 0.486 158 R N -1.761 118.150 120.500 -0.982 0.000 2.930 158 R HA 0.707 5.060 4.340 0.021 0.000 0.257 158 R C -0.598 175.524 176.300 -0.297 0.000 1.107 158 R CA -0.422 55.243 56.100 -0.725 0.000 0.999 158 R CB 1.596 31.326 30.300 -0.950 0.000 1.209 158 R HN 0.183 nan 8.270 nan 0.000 0.486 159 A N 0.530 123.315 122.820 -0.059 0.000 2.306 159 A HA 0.392 4.725 4.320 0.021 0.000 0.314 159 A C 0.306 178.078 177.584 0.313 0.000 1.164 159 A CA -0.459 51.666 52.037 0.147 0.000 0.822 159 A CB 0.233 19.281 19.000 0.081 0.000 1.130 159 A HN 0.758 nan 8.150 nan 0.000 0.496 160 F N 1.920 121.959 119.950 0.149 0.000 2.084 160 F HA 0.012 4.548 4.527 0.015 0.000 0.296 160 F C -0.848 175.008 175.800 0.094 0.000 1.111 160 F CA 1.056 59.145 58.000 0.149 0.000 1.224 160 F CB -0.222 38.842 39.000 0.107 0.000 0.991 160 F HN 0.367 nan 8.300 nan 0.000 0.471 161 P HA -0.020 nan 4.420 nan 0.000 0.274 161 P C -0.618 176.738 177.300 0.093 0.000 1.231 161 P CA -0.153 63.035 63.100 0.147 0.000 0.790 161 P CB 0.848 32.623 31.700 0.126 0.000 0.951 162 M N 2.969 122.607 119.600 0.064 0.000 2.228 162 M HA 0.220 4.713 4.480 0.021 0.000 0.351 162 M C -0.663 175.660 176.300 0.039 0.000 1.233 162 M CA 0.517 55.843 55.300 0.043 0.000 1.129 162 M CB -0.104 32.515 32.600 0.031 0.000 1.604 162 M HN 0.322 nan 8.290 nan 0.000 0.457 163 M N 6.018 125.636 119.600 0.030 0.000 2.197 163 M HA 0.419 4.911 4.480 0.021 0.000 0.301 163 M C -1.380 174.930 176.300 0.016 0.000 0.987 163 M CA -0.232 55.083 55.300 0.024 0.000 0.921 163 M CB 2.158 34.773 32.600 0.024 0.000 1.569 163 M HN 0.678 nan 8.290 nan 0.000 0.431 164 M N 3.567 123.176 119.600 0.015 0.000 2.066 164 M HA 0.399 4.892 4.480 0.021 0.000 0.340 164 M C -0.067 176.238 176.300 0.009 0.000 1.053 164 M CA -0.453 54.854 55.300 0.011 0.000 0.983 164 M CB 1.127 33.734 32.600 0.011 0.000 1.520 164 M HN 0.686 nan 8.290 nan 0.000 0.428 165 T N -0.793 113.765 114.554 0.007 0.000 2.773 165 T HA 0.686 5.049 4.350 0.021 0.000 0.278 165 T C 0.930 175.632 174.700 0.003 0.000 1.011 165 T CA -0.402 61.701 62.100 0.005 0.000 1.014 165 T CB 1.538 70.408 68.868 0.004 0.000 1.293 165 T HN 0.543 nan 8.240 nan 0.000 0.554 166 A N -0.111 122.710 122.820 0.002 0.000 2.067 166 A HA 0.410 4.743 4.320 0.021 0.000 0.219 166 A C 2.232 179.816 177.584 0.000 0.000 1.158 166 A CA 1.343 53.380 52.037 0.001 0.000 0.661 166 A CB -1.264 17.736 19.000 0.001 0.000 0.801 166 A HN 1.249 nan 8.150 nan 0.000 0.452 167 A N -1.446 121.374 122.820 -0.001 0.000 2.275 167 A HA 0.510 4.842 4.320 0.021 0.000 0.212 167 A C 1.145 178.728 177.584 -0.002 0.000 1.201 167 A CA 1.040 53.076 52.037 -0.002 0.000 0.843 167 A CB -0.720 18.278 19.000 -0.004 0.000 0.873 167 A HN 1.927 nan 8.150 nan 0.000 0.492 168 G N -2.083 106.716 108.800 -0.000 0.000 2.371 168 G HA2 0.195 4.168 3.960 0.021 0.000 0.663 168 G HA3 0.195 4.168 3.960 0.021 0.000 0.663 168 G C -0.588 174.313 174.900 0.002 0.000 1.311 168 G CA -0.421 44.679 45.100 0.000 0.000 0.985 168 G HN 0.402 nan 8.290 nan 0.000 0.566 169 T N 0.412 114.967 114.554 0.002 0.000 2.767 169 T HA 0.559 4.922 4.350 0.021 0.000 0.288 169 T C 0.214 174.917 174.700 0.004 0.000 0.963 169 T CA -0.323 61.780 62.100 0.004 0.000 1.019 169 T CB 1.543 70.415 68.868 0.005 0.000 0.923 169 T HN 0.901 nan 8.240 nan 0.000 0.468 170 V N 7.446 127.364 119.914 0.006 0.000 2.370 170 V HA 0.351 4.484 4.120 0.021 0.000 0.283 170 V C -1.833 174.268 176.094 0.011 0.000 1.023 170 V CA -2.134 60.169 62.300 0.005 0.000 0.857 170 V CB 1.150 32.974 31.823 0.001 0.000 0.985 170 V HN 0.731 nan 8.190 nan 0.000 0.443 171 P HA 0.189 nan 4.420 nan 0.000 0.270 171 P C -2.607 174.705 177.300 0.018 0.000 1.223 171 P CA -1.045 62.062 63.100 0.011 0.000 0.785 171 P CB 0.039 31.743 31.700 0.007 0.000 0.923 172 P HA 0.137 nan 4.420 nan 0.000 0.274 172 P C -0.345 176.946 177.300 -0.014 0.000 1.237 172 P CA -0.220 62.890 63.100 0.017 0.000 0.793 172 P CB 0.483 32.193 31.700 0.016 0.000 0.977 173 A N 2.999 125.784 122.820 -0.059 0.000 2.406 173 A HA 0.231 4.564 4.320 0.021 0.000 0.243 173 A C 0.386 177.832 177.584 -0.230 0.000 1.082 173 A CA -0.216 51.722 52.037 -0.164 0.000 0.786 173 A CB -0.124 18.584 19.000 -0.486 0.000 1.029 173 A HN 0.484 nan 8.150 nan 0.000 0.495 174 R N 0.663 121.027 120.500 -0.228 0.000 2.343 174 R HA 0.529 4.882 4.340 0.021 0.000 0.320 174 R C -1.444 174.711 176.300 -0.242 0.000 0.956 174 R CA -0.539 55.450 56.100 -0.184 0.000 0.836 174 R CB 1.725 31.959 30.300 -0.110 0.000 1.151 174 R HN 0.437 nan 8.270 nan 0.000 0.450 175 V N 4.298 124.094 119.914 -0.197 0.000 2.628 175 V HA 0.409 4.542 4.120 0.021 0.000 0.306 175 V C -0.843 175.188 176.094 -0.104 0.000 1.045 175 V CA -0.947 61.257 62.300 -0.160 0.000 0.905 175 V CB 1.940 33.695 31.823 -0.112 0.000 0.997 175 V HN 0.469 nan 8.190 nan 0.000 0.436 176 L N 5.936 127.111 121.223 -0.080 0.000 2.372 176 L HA 0.642 4.995 4.340 0.021 0.000 0.273 176 L C -0.657 176.164 176.870 -0.082 0.000 0.989 176 L CA -0.147 54.615 54.840 -0.131 0.000 0.841 176 L CB 1.716 43.683 42.059 -0.153 0.000 1.225 176 L HN 0.426 nan 8.230 nan 0.000 0.414 177 V N 5.947 125.789 119.914 -0.121 0.000 2.383 177 V HA 0.377 4.510 4.120 0.021 0.000 0.275 177 V C -0.293 175.735 176.094 -0.111 0.000 1.036 177 V CA -0.156 62.133 62.300 -0.018 0.000 0.889 177 V CB 0.818 32.648 31.823 0.012 0.000 0.985 177 V HN 0.510 nan 8.190 nan 0.000 0.459 178 F N 3.076 123.016 119.950 -0.017 0.000 2.391 178 F HA 0.685 5.225 4.527 0.022 0.000 0.359 178 F C 0.890 176.692 175.800 0.003 0.000 1.122 178 F CA -0.053 57.935 58.000 -0.020 0.000 1.120 178 F CB 1.365 40.351 39.000 -0.024 0.000 1.142 178 F HN 0.756 nan 8.300 nan 0.000 0.483 179 G N 2.350 111.232 108.800 0.138 0.000 3.436 179 G HA2 -0.023 3.949 3.960 0.021 0.000 0.685 179 G HA3 -0.023 3.949 3.960 0.021 0.000 0.685 179 G C -1.024 173.934 174.900 0.096 0.000 1.039 179 G CA -1.033 44.136 45.100 0.116 0.000 0.879 179 G HN 0.633 nan 8.290 nan 0.000 0.478 180 V N 3.519 123.493 119.914 0.100 0.000 2.370 180 V HA 0.629 4.762 4.120 0.021 0.000 0.279 180 V C 1.440 177.578 176.094 0.073 0.000 1.280 180 V CA 0.481 62.838 62.300 0.094 0.000 1.392 180 V CB 0.070 31.970 31.823 0.129 0.000 1.464 180 V HN 1.206 nan 8.190 nan 0.000 0.525 181 G N 0.353 109.193 108.800 0.066 0.000 2.606 181 G HA2 0.410 4.383 3.960 0.021 0.000 0.262 181 G HA3 0.410 4.383 3.960 0.021 0.000 0.262 181 G C 1.047 175.977 174.900 0.050 0.000 1.394 181 G CA -0.098 45.034 45.100 0.053 0.000 1.044 181 G HN 0.077 nan 8.290 nan 0.000 0.553 182 V N 1.001 120.941 119.914 0.043 0.000 2.282 182 V HA -0.238 3.895 4.120 0.021 0.000 0.249 182 V C 3.344 179.470 176.094 0.053 0.000 1.057 182 V CA 2.817 65.142 62.300 0.042 0.000 1.032 182 V CB -1.172 30.673 31.823 0.036 0.000 0.645 182 V HN 0.770 nan 8.190 nan 0.000 0.447 183 A N 0.365 123.220 122.820 0.058 0.000 1.877 183 A HA -0.085 4.248 4.320 0.021 0.000 0.216 183 A C 2.441 180.068 177.584 0.070 0.000 1.186 183 A CA 1.990 54.067 52.037 0.067 0.000 0.620 183 A CB -1.307 17.733 19.000 0.066 0.000 0.822 183 A HN 0.547 nan 8.150 nan 0.000 0.443 184 G N -0.159 108.683 108.800 0.070 0.000 2.418 184 G HA2 -0.179 3.794 3.960 0.021 0.000 0.217 184 G HA3 -0.179 3.794 3.960 0.021 0.000 0.217 184 G C 1.562 176.503 174.900 0.068 0.000 1.158 184 G CA 1.053 46.196 45.100 0.072 0.000 0.771 184 G HN 0.431 nan 8.290 nan 0.000 0.545 185 L N -0.263 120.998 121.223 0.063 0.000 2.012 185 L HA -0.145 4.208 4.340 0.021 0.000 0.210 185 L C 2.954 179.862 176.870 0.065 0.000 1.073 185 L CA 1.518 56.393 54.840 0.059 0.000 0.748 185 L CB -0.364 41.724 42.059 0.048 0.000 0.891 185 L HN 0.244 nan 8.230 nan 0.000 0.431 186 Q N 0.068 119.911 119.800 0.072 0.000 2.167 186 Q HA -0.113 4.239 4.340 0.021 0.000 0.202 186 Q C 2.138 178.197 176.000 0.097 0.000 0.970 186 Q CA 1.766 57.623 55.803 0.091 0.000 0.855 186 Q CB -0.202 28.601 28.738 0.108 0.000 0.911 186 Q HN 0.432 nan 8.270 nan 0.000 0.438 187 A N 0.100 122.969 122.820 0.083 0.000 1.902 187 A HA -0.132 4.201 4.320 0.021 0.000 0.217 187 A C 2.102 179.731 177.584 0.076 0.000 1.181 187 A CA 1.417 53.497 52.037 0.072 0.000 0.623 187 A CB -0.670 18.371 19.000 0.068 0.000 0.818 187 A HN 0.454 nan 8.150 nan 0.000 0.443 188 I N -0.315 120.298 120.570 0.071 0.000 2.142 188 I HA -0.276 3.907 4.170 0.021 0.000 0.240 188 I C 3.027 179.188 176.117 0.073 0.000 1.078 188 I CA 1.072 62.411 61.300 0.066 0.000 1.343 188 I CB -0.450 37.584 38.000 0.058 0.000 1.046 188 I HN 0.356 nan 8.210 nan 0.000 0.405 189 A N 0.456 123.320 122.820 0.073 0.000 1.883 189 A HA -0.239 4.094 4.320 0.021 0.000 0.217 189 A C 2.389 180.026 177.584 0.089 0.000 1.186 189 A CA 2.719 54.801 52.037 0.075 0.000 0.624 189 A CB -1.218 17.826 19.000 0.072 0.000 0.822 189 A HN 0.413 nan 8.150 nan 0.000 0.444 190 T N 0.073 114.688 114.554 0.102 0.000 2.821 190 T HA 0.066 4.429 4.350 0.021 0.000 0.267 190 T C 2.191 176.940 174.700 0.082 0.000 1.046 190 T CA 1.386 63.546 62.100 0.099 0.000 1.139 190 T CB -0.399 68.523 68.868 0.090 0.000 0.871 190 T HN 0.600 nan 8.240 nan 0.000 0.454 191 A N 1.493 124.382 122.820 0.115 0.000 1.933 191 A HA -0.080 4.253 4.320 0.021 0.000 0.218 191 A C 2.206 179.909 177.584 0.198 0.000 1.175 191 A CA 1.775 53.944 52.037 0.221 0.000 0.628 191 A CB -0.425 18.699 19.000 0.207 0.000 0.814 191 A HN 0.320 nan 8.150 nan 0.000 0.444 192 K N 0.155 120.629 120.400 0.124 0.000 2.025 192 K HA -0.045 4.288 4.320 0.021 0.000 0.207 192 K C 2.128 178.788 176.600 0.100 0.000 1.049 192 K CA 1.454 57.800 56.287 0.098 0.000 0.933 192 K CB -0.326 32.217 32.500 0.071 0.000 0.714 192 K HN 0.458 nan 8.250 nan 0.000 0.438 193 R N -0.047 120.508 120.500 0.092 0.000 2.103 193 R HA -0.117 4.235 4.340 0.021 0.000 0.242 193 R C 2.084 178.436 176.300 0.087 0.000 1.142 193 R CA 1.652 57.800 56.100 0.079 0.000 0.960 193 R CB -0.535 29.811 30.300 0.077 0.000 0.858 193 R HN 0.215 nan 8.270 nan 0.000 0.439 194 L N -0.093 121.194 121.223 0.108 0.000 2.622 194 L HA 0.027 4.379 4.340 0.021 0.000 0.233 194 L C 1.044 178.040 176.870 0.210 0.000 1.156 194 L CA 0.598 55.516 54.840 0.130 0.000 0.866 194 L CB -0.027 42.065 42.059 0.055 0.000 0.980 194 L HN 0.581 nan 8.230 nan 0.000 0.448 195 G N -0.446 108.456 108.800 0.169 0.000 2.141 195 G HA2 -0.251 3.721 3.960 0.021 0.000 0.242 195 G HA3 -0.251 3.721 3.960 0.021 0.000 0.242 195 G C 0.334 175.307 174.900 0.123 0.000 0.982 195 G CA 0.046 45.227 45.100 0.135 0.000 0.662 195 G HN 0.505 nan 8.290 nan 0.000 0.527 196 A N -0.547 122.363 122.820 0.149 0.000 2.304 196 A HA 0.765 5.098 4.320 0.021 0.000 0.271 196 A C 0.586 178.172 177.584 0.003 0.000 1.091 196 A CA 0.076 52.123 52.037 0.017 0.000 0.812 196 A CB 1.155 20.093 19.000 -0.103 0.000 1.056 196 A HN 1.126 nan 8.150 nan 0.000 0.489 197 V N 1.849 121.738 119.914 -0.041 0.000 2.432 197 V HA 0.306 4.438 4.120 0.021 0.000 0.271 197 V C -0.160 175.908 176.094 -0.044 0.000 1.046 197 V CA -0.145 62.138 62.300 -0.028 0.000 0.945 197 V CB 0.994 32.796 31.823 -0.035 0.000 0.992 197 V HN 0.545 nan 8.190 nan 0.000 0.471 198 V N 6.633 126.535 119.914 -0.020 0.000 2.384 198 V HA 0.524 4.657 4.120 0.021 0.000 0.287 198 V C 0.038 176.112 176.094 -0.033 0.000 1.020 198 V CA -0.587 61.699 62.300 -0.024 0.000 0.850 198 V CB 1.562 33.391 31.823 0.010 0.000 0.987 198 V HN 0.713 nan 8.190 nan 0.000 0.436 199 M N 3.673 123.231 119.600 -0.071 0.000 2.644 199 M HA 0.890 5.382 4.480 0.021 0.000 0.316 199 M C -0.154 176.059 176.300 -0.146 0.000 1.200 199 M CA -0.531 54.707 55.300 -0.104 0.000 0.944 199 M CB 1.867 34.382 32.600 -0.142 0.000 1.691 199 M HN 0.735 nan 8.290 nan 0.000 0.471 200 A N 0.787 123.495 122.820 -0.187 0.000 2.572 200 A HA 0.825 5.158 4.320 0.021 0.000 0.295 200 A C -0.996 176.301 177.584 -0.478 0.000 1.072 200 A CA -0.587 51.311 52.037 -0.231 0.000 0.691 200 A CB 1.995 20.984 19.000 -0.018 0.000 1.291 200 A HN 0.733 nan 8.150 nan 0.000 0.404 201 T N 0.495 114.756 114.554 -0.489 0.000 3.032 201 T HA 0.602 4.965 4.350 0.021 0.000 0.312 201 T C -2.289 172.262 174.700 -0.249 0.000 1.078 201 T CA -0.283 61.462 62.100 -0.591 0.000 1.028 201 T CB 1.254 69.779 68.868 -0.570 0.000 1.091 201 T HN 0.821 nan 8.240 nan 0.000 0.457 202 D N 2.059 122.387 120.400 -0.120 0.000 2.717 202 D HA 0.235 4.888 4.640 0.021 0.000 0.223 202 D C 1.490 177.885 176.300 0.159 0.000 1.240 202 D CA -0.320 53.735 54.000 0.093 0.000 0.801 202 D CB 2.006 42.915 40.800 0.181 0.000 1.556 202 D HN 0.392 nan 8.370 nan 0.000 0.462 203 V N 1.072 121.054 119.914 0.113 0.000 2.568 203 V HA 0.009 4.142 4.120 0.021 0.000 0.253 203 V C 0.977 177.148 176.094 0.128 0.000 1.072 203 V CA 1.006 63.370 62.300 0.106 0.000 1.084 203 V CB -0.668 31.198 31.823 0.071 0.000 0.676 203 V HN 0.299 nan 8.190 nan 0.000 0.469 204 R N 0.543 121.120 120.500 0.129 0.000 2.491 204 R HA 0.605 4.958 4.340 0.021 0.000 0.283 204 R C 1.228 177.578 176.300 0.082 0.000 1.072 204 R CA 0.645 56.796 56.100 0.085 0.000 1.048 204 R CB 0.949 31.281 30.300 0.054 0.000 0.983 204 R HN 0.361 nan 8.270 nan 0.000 0.450 205 A N 2.646 125.472 122.820 0.010 0.000 2.030 205 A HA 0.076 4.408 4.320 0.021 0.000 0.215 205 A C 1.802 179.266 177.584 -0.200 0.000 1.164 205 A CA 0.980 52.963 52.037 -0.090 0.000 0.697 205 A CB -0.317 18.660 19.000 -0.039 0.000 0.827 205 A HN 0.728 nan 8.150 nan 0.000 0.457 206 A N 0.206 122.958 122.820 -0.112 0.000 2.225 206 A HA -0.015 4.317 4.320 0.021 0.000 0.215 206 A C 2.095 179.592 177.584 -0.144 0.000 1.164 206 A CA 1.978 53.949 52.037 -0.111 0.000 0.710 206 A CB -1.018 17.948 19.000 -0.057 0.000 0.780 206 A HN 0.662 nan 8.150 nan 0.000 0.473 207 T N -3.048 111.392 114.554 -0.190 0.000 3.057 207 T HA 0.069 4.431 4.350 0.021 0.000 0.254 207 T C 1.719 176.186 174.700 -0.389 0.000 1.094 207 T CA 0.884 62.880 62.100 -0.174 0.000 1.088 207 T CB -0.061 68.803 68.868 -0.006 0.000 0.934 207 T HN 0.480 nan 8.240 nan 0.000 0.497 208 K N 1.520 121.412 120.400 -0.846 0.000 2.032 208 K HA -0.201 4.132 4.320 0.021 0.000 0.209 208 K C 2.383 178.750 176.600 -0.389 0.000 1.048 208 K CA 1.728 57.368 56.287 -1.080 0.000 0.927 208 K CB -0.190 31.656 32.500 -1.089 0.000 0.712 208 K HN 0.546 nan 8.250 nan 0.000 0.441 209 E N 0.327 120.365 120.200 -0.270 0.000 2.110 209 E HA -0.241 4.122 4.350 0.021 0.000 0.193 209 E C 1.975 178.520 176.600 -0.091 0.000 0.988 209 E CA 1.385 57.701 56.400 -0.140 0.000 0.804 209 E CB 0.101 29.734 29.700 -0.111 0.000 0.745 209 E HN 0.442 nan 8.360 nan 0.000 0.458 210 Q N -0.110 119.635 119.800 -0.090 0.000 2.079 210 Q HA -0.120 4.232 4.340 0.021 0.000 0.200 210 Q C 2.394 178.386 176.000 -0.013 0.000 0.974 210 Q CA 1.517 57.296 55.803 -0.040 0.000 0.840 210 Q CB 0.047 28.769 28.738 -0.028 0.000 0.898 210 Q HN 0.195 nan 8.270 nan 0.000 0.430 211 V N 1.769 121.678 119.914 -0.008 0.000 2.255 211 V HA -0.287 3.846 4.120 0.021 0.000 0.247 211 V C 1.997 178.113 176.094 0.036 0.000 1.051 211 V CA 2.156 64.487 62.300 0.051 0.000 1.018 211 V CB -0.608 31.307 31.823 0.154 0.000 0.641 211 V HN 0.376 nan 8.190 nan 0.000 0.445 212 E N -0.040 120.167 120.200 0.011 0.000 2.110 212 E HA -0.220 4.143 4.350 0.021 0.000 0.193 212 E C 2.353 178.957 176.600 0.007 0.000 0.988 212 E CA 1.439 57.846 56.400 0.011 0.000 0.804 212 E CB -0.301 29.395 29.700 -0.008 0.000 0.745 212 E HN 0.533 nan 8.360 nan 0.000 0.458 213 S N 0.458 116.157 115.700 -0.002 0.000 2.419 213 S HA -0.085 4.398 4.470 0.021 0.000 0.235 213 S C 1.722 176.330 174.600 0.012 0.000 1.019 213 S CA 0.724 58.924 58.200 0.001 0.000 0.982 213 S CB -0.013 63.184 63.200 -0.005 0.000 0.789 213 S HN 0.187 nan 8.310 nan 0.000 0.490 214 L N 0.062 121.297 121.223 0.020 0.000 2.607 214 L HA 0.340 4.693 4.340 0.021 0.000 0.228 214 L C 1.696 178.585 176.870 0.032 0.000 1.123 214 L CA 0.412 55.269 54.840 0.029 0.000 0.890 214 L CB -0.110 41.971 42.059 0.036 0.000 1.103 214 L HN 0.514 nan 8.230 nan 0.000 0.468 215 G N -0.053 108.764 108.800 0.028 0.000 2.157 215 G HA2 -0.204 3.769 3.960 0.021 0.000 0.239 215 G HA3 -0.204 3.769 3.960 0.021 0.000 0.239 215 G C 0.482 175.400 174.900 0.031 0.000 0.982 215 G CA -0.232 44.885 45.100 0.028 0.000 0.650 215 G HN 0.490 nan 8.290 nan 0.000 0.527 216 G N -0.441 108.382 108.800 0.037 0.000 2.451 216 G HA2 0.573 4.546 3.960 0.021 0.000 0.303 216 G HA3 0.573 4.546 3.960 0.021 0.000 0.303 216 G C -0.284 174.647 174.900 0.052 0.000 1.166 216 G CA -0.043 45.081 45.100 0.040 0.000 0.884 216 G HN 0.443 nan 8.290 nan 0.000 0.514 217 K N 0.314 120.739 120.400 0.042 0.000 2.206 217 K HA 0.428 4.761 4.320 0.021 0.000 0.264 217 K C -1.373 175.280 176.600 0.088 0.000 0.967 217 K CA -0.735 55.586 56.287 0.057 0.000 0.844 217 K CB 1.075 33.585 32.500 0.016 0.000 1.099 217 K HN 0.253 nan 8.250 nan 0.000 0.441 218 F N 5.538 125.462 119.950 -0.043 0.000 2.420 218 F HA 0.332 4.871 4.527 0.019 0.000 0.352 218 F C 0.008 175.774 175.800 -0.056 0.000 1.108 218 F CA -0.660 57.309 58.000 -0.052 0.000 1.162 218 F CB 0.510 39.487 39.000 -0.038 0.000 1.118 218 F HN 0.385 nan 8.300 nan 0.000 0.510 219 I N 5.778 126.062 120.570 -0.477 0.000 2.533 219 I HA 0.214 4.397 4.170 0.021 0.000 0.284 219 I C 0.258 176.196 176.117 -0.300 0.000 1.109 219 I CA 0.186 61.283 61.300 -0.338 0.000 1.412 219 I CB 0.334 38.109 38.000 -0.374 0.000 1.396 219 I HN 0.679 nan 8.210 nan 0.000 0.543 220 T N 3.201 117.696 114.554 -0.098 0.000 2.787 220 T HA 0.797 5.160 4.350 0.021 0.000 0.297 220 T C -0.477 174.217 174.700 -0.010 0.000 1.221 220 T CA -0.749 61.342 62.100 -0.014 0.000 1.006 220 T CB 1.863 70.792 68.868 0.102 0.000 1.328 220 T HN 0.426 nan 8.240 nan 0.000 0.509 246 K N 2.218 122.620 120.400 0.003 0.000 2.307 246 K HA 0.156 4.489 4.320 0.021 0.000 0.240 246 K C 0.919 177.518 176.600 -0.002 0.000 1.214 246 K CA 0.163 56.451 56.287 0.001 0.000 1.149 246 K CB 0.512 33.012 32.500 -0.000 0.000 1.668 246 K HN 0.472 nan 8.250 nan 0.000 0.314 247 Q N 2.134 121.933 119.800 -0.001 0.000 2.172 247 Q HA -0.068 4.285 4.340 0.021 0.000 0.200 247 Q C 1.590 177.582 176.000 -0.013 0.000 0.964 247 Q CA 1.742 57.538 55.803 -0.011 0.000 0.855 247 Q CB 0.014 28.746 28.738 -0.009 0.000 0.918 247 Q HN 0.650 nan 8.270 nan 0.000 0.444 248 A N 0.733 123.553 122.820 0.001 0.000 1.917 248 A HA -0.311 4.022 4.320 0.021 0.000 0.219 248 A C 2.038 179.623 177.584 0.002 0.000 1.182 248 A CA 1.889 53.932 52.037 0.011 0.000 0.633 248 A CB -0.872 18.136 19.000 0.013 0.000 0.819 248 A HN 0.658 nan 8.150 nan 0.000 0.448 249 E N -0.342 119.856 120.200 -0.004 0.000 2.085 249 E HA -0.165 4.198 4.350 0.021 0.000 0.194 249 E C 2.145 178.735 176.600 -0.016 0.000 0.994 249 E CA 1.183 57.578 56.400 -0.008 0.000 0.801 249 E CB -0.275 29.420 29.700 -0.008 0.000 0.743 249 E HN 0.572 nan 8.360 nan 0.000 0.453 250 A N 0.313 123.118 122.820 -0.025 0.000 1.898 250 A HA -0.120 4.213 4.320 0.021 0.000 0.216 250 A C 2.379 179.929 177.584 -0.056 0.000 1.181 250 A CA 1.391 53.403 52.037 -0.041 0.000 0.620 250 A CB -0.545 18.424 19.000 -0.052 0.000 0.819 250 A HN 0.221 nan 8.150 nan 0.000 0.442 251 V N -0.287 119.596 119.914 -0.051 0.000 2.270 251 V HA -0.221 3.912 4.120 0.021 0.000 0.245 251 V C 2.468 178.557 176.094 -0.008 0.000 1.043 251 V CA 1.898 64.167 62.300 -0.052 0.000 1.014 251 V CB -0.865 30.959 31.823 0.002 0.000 0.645 251 V HN 0.571 nan 8.190 nan 0.000 0.447 252 L N 0.238 121.470 121.223 0.014 0.000 2.079 252 L HA -0.168 4.185 4.340 0.021 0.000 0.210 252 L C 2.401 179.271 176.870 0.000 0.000 1.081 252 L CA 1.980 56.832 54.840 0.019 0.000 0.752 252 L CB -0.816 41.249 42.059 0.010 0.000 0.896 252 L HN 0.146 nan 8.230 nan 0.000 0.433 253 K N -0.247 120.144 120.400 -0.014 0.000 2.103 253 K HA -0.175 4.158 4.320 0.021 0.000 0.207 253 K C 2.018 178.603 176.600 -0.026 0.000 1.048 253 K CA 1.444 57.719 56.287 -0.019 0.000 0.930 253 K CB -0.109 32.377 32.500 -0.024 0.000 0.716 253 K HN 0.419 nan 8.250 nan 0.000 0.444 254 E N 0.268 120.445 120.200 -0.039 0.000 2.170 254 E HA -0.095 4.268 4.350 0.021 0.000 0.191 254 E C 1.950 178.530 176.600 -0.033 0.000 0.981 254 E CA 0.253 56.622 56.400 -0.052 0.000 0.830 254 E CB -0.192 29.451 29.700 -0.095 0.000 0.775 254 E HN 0.122 nan 8.360 nan 0.000 0.470 255 L N 1.199 122.421 121.223 -0.003 0.000 2.083 255 L HA -0.140 4.213 4.340 0.021 0.000 0.209 255 L C 2.373 179.252 176.870 0.015 0.000 1.083 255 L CA 1.303 56.164 54.840 0.036 0.000 0.752 255 L CB -0.539 41.575 42.059 0.093 0.000 0.899 255 L HN 0.051 nan 8.230 nan 0.000 0.433 256 V N -3.595 116.322 119.914 0.004 0.000 3.078 256 V HA -0.166 3.966 4.120 0.021 0.000 0.265 256 V C 1.931 178.023 176.094 -0.004 0.000 1.122 256 V CA 1.685 63.985 62.300 -0.000 0.000 1.141 256 V CB -1.043 30.777 31.823 -0.004 0.000 0.735 256 V HN 0.509 nan 8.190 nan 0.000 0.498 257 K N 0.027 120.420 120.400 -0.012 0.000 2.355 257 K HA 0.217 4.550 4.320 0.021 0.000 0.198 257 K C 0.570 177.153 176.600 -0.028 0.000 1.039 257 K CA 0.101 56.378 56.287 -0.017 0.000 1.075 257 K CB 0.433 32.919 32.500 -0.023 0.000 0.870 257 K HN 0.447 nan 8.250 nan 0.000 0.540 258 T N 2.035 116.570 114.554 -0.032 0.000 2.901 258 T HA 0.038 4.401 4.350 0.021 0.000 0.301 258 T C 0.498 175.150 174.700 -0.080 0.000 1.012 258 T CA 0.025 62.089 62.100 -0.060 0.000 1.135 258 T CB 1.089 69.935 68.868 -0.037 0.000 0.936 258 T HN 0.069 nan 8.240 nan 0.000 0.539 259 D N 1.107 121.406 120.400 -0.169 0.000 2.338 259 D HA 0.099 4.752 4.640 0.021 0.000 0.224 259 D C 0.367 176.406 176.300 -0.436 0.000 0.967 259 D CA 0.714 54.545 54.000 -0.282 0.000 0.896 259 D CB 0.553 41.114 40.800 -0.399 0.000 1.028 259 D HN 0.318 nan 8.370 nan 0.000 0.493 260 I N 1.349 121.683 120.570 -0.393 0.000 2.439 260 I HA 0.389 4.572 4.170 0.021 0.000 0.283 260 I C -0.495 175.562 176.117 -0.100 0.000 1.023 260 I CA -0.953 60.179 61.300 -0.280 0.000 1.100 260 I CB 1.365 39.182 38.000 -0.305 0.000 1.238 260 I HN -0.244 nan 8.210 nan 0.000 0.445 261 A N 8.019 130.827 122.820 -0.018 0.000 2.260 261 A HA 0.817 5.150 4.320 0.021 0.000 0.314 261 A C -0.385 177.258 177.584 0.099 0.000 1.257 261 A CA -0.418 51.681 52.037 0.103 0.000 0.871 261 A CB 0.641 19.730 19.000 0.149 0.000 1.166 261 A HN 0.653 nan 8.150 nan 0.000 0.522 262 I N 3.108 123.772 120.570 0.157 0.000 2.355 262 I HA 0.301 4.484 4.170 0.021 0.000 0.288 262 I C 0.335 176.560 176.117 0.181 0.000 0.999 262 I CA -0.316 61.057 61.300 0.122 0.000 1.163 262 I CB 2.077 40.134 38.000 0.095 0.000 1.316 262 I HN 0.722 nan 8.210 nan 0.000 0.454 263 T N 0.688 115.296 114.554 0.092 0.000 2.795 263 T HA 0.403 4.765 4.350 0.021 0.000 0.282 263 T C 0.533 175.273 174.700 0.066 0.000 0.980 263 T CA -0.450 61.694 62.100 0.074 0.000 1.012 263 T CB 1.534 70.353 68.868 -0.082 0.000 0.936 263 T HN 0.723 nan 8.240 nan 0.000 0.457 264 T N -1.117 113.491 114.554 0.090 0.000 3.144 264 T HA 0.499 4.862 4.350 0.021 0.000 0.290 264 T C 0.704 175.441 174.700 0.061 0.000 0.966 264 T CA -0.070 62.072 62.100 0.070 0.000 0.907 264 T CB -0.066 68.850 68.868 0.079 0.000 1.152 264 T HN 0.975 nan 8.240 nan 0.000 0.532 265 A N 2.066 124.922 122.820 0.060 0.000 2.396 265 A HA 0.685 5.018 4.320 0.021 0.000 0.279 265 A C -0.231 177.373 177.584 0.034 0.000 1.165 265 A CA -0.243 51.825 52.037 0.051 0.000 0.824 265 A CB -0.168 18.865 19.000 0.056 0.000 1.100 265 A HN 0.655 nan 8.150 nan 0.000 0.516 266 L N 4.027 125.271 121.223 0.035 0.000 2.406 266 L HA 0.455 4.808 4.340 0.021 0.000 0.272 266 L C -0.678 176.209 176.870 0.028 0.000 0.980 266 L CA -0.322 54.535 54.840 0.029 0.000 0.831 266 L CB 1.832 43.911 42.059 0.034 0.000 1.253 266 L HN 0.604 nan 8.230 nan 0.000 0.406 267 I N 5.170 125.754 120.570 0.023 0.000 2.353 267 I HA 0.272 4.454 4.170 0.021 0.000 0.293 267 I C -1.748 174.381 176.117 0.020 0.000 0.992 267 I CA -1.930 59.383 61.300 0.021 0.000 1.268 267 I CB 1.670 39.680 38.000 0.017 0.000 1.387 267 I HN 0.353 nan 8.210 nan 0.000 0.478 268 P HA -0.074 nan 4.420 nan 0.000 0.255 268 P C 0.706 178.015 177.300 0.015 0.000 1.173 268 P CA 0.498 63.609 63.100 0.018 0.000 0.780 268 P CB 0.171 31.879 31.700 0.013 0.000 0.758 269 G N 2.727 111.539 108.800 0.020 0.000 2.321 269 G HA2 -0.279 3.694 3.960 0.021 0.000 0.287 269 G HA3 -0.279 3.694 3.960 0.021 0.000 0.287 269 G C 0.022 174.928 174.900 0.010 0.000 1.018 269 G CA 0.405 45.515 45.100 0.016 0.000 0.855 269 G HN 0.628 nan 8.290 nan 0.000 0.507 270 K N -0.701 119.706 120.400 0.011 0.000 2.480 270 K HA 0.496 4.829 4.320 0.021 0.000 0.258 270 K C -2.783 173.821 176.600 0.007 0.000 0.990 270 K CA -2.263 54.029 56.287 0.008 0.000 0.857 270 K CB 1.968 34.473 32.500 0.007 0.000 1.384 270 K HN -0.105 nan 8.250 nan 0.000 0.446 271 P HA 0.024 nan 4.420 nan 0.000 0.268 271 P C -1.068 176.233 177.300 0.001 0.000 1.204 271 P CA -0.092 63.008 63.100 0.001 0.000 0.768 271 P CB 0.565 32.264 31.700 -0.002 0.000 0.842 272 A N 5.996 128.816 122.820 -0.001 0.000 2.531 272 A HA 0.279 4.612 4.320 0.021 0.000 0.236 272 A C -1.801 175.780 177.584 -0.006 0.000 1.062 272 A CA -0.784 51.252 52.037 -0.001 0.000 0.760 272 A CB -1.046 17.951 19.000 -0.005 0.000 0.995 272 A HN 0.438 nan 8.150 nan 0.000 0.501 273 P HA 0.203 nan 4.420 nan 0.000 0.271 273 P C -0.605 176.682 177.300 -0.022 0.000 1.218 273 P CA -0.132 62.965 63.100 -0.005 0.000 0.780 273 P CB 0.787 32.492 31.700 0.008 0.000 0.901 274 V N 4.604 124.501 119.914 -0.028 0.000 2.432 274 V HA 0.076 4.209 4.120 0.021 0.000 0.271 274 V C 1.542 177.597 176.094 -0.066 0.000 1.046 274 V CA 0.223 62.492 62.300 -0.051 0.000 0.945 274 V CB 0.450 32.249 31.823 -0.041 0.000 0.992 274 V HN 0.487 nan 8.190 nan 0.000 0.471 275 L N 5.232 126.378 121.223 -0.128 0.000 2.642 275 L HA 0.456 4.808 4.340 0.021 0.000 0.233 275 L C 0.241 176.932 176.870 -0.299 0.000 1.077 275 L CA 0.459 55.190 54.840 -0.182 0.000 0.879 275 L CB 0.470 42.384 42.059 -0.241 0.000 1.151 275 L HN 0.436 nan 8.230 nan 0.000 0.495 276 I N 0.895 121.286 120.570 -0.299 0.000 2.493 276 I HA 0.166 4.348 4.170 0.021 0.000 0.279 276 I C 0.273 176.308 176.117 -0.136 0.000 1.045 276 I CA -0.373 60.769 61.300 -0.263 0.000 1.106 276 I CB 1.787 39.575 38.000 -0.354 0.000 1.216 276 I HN 0.035 nan 8.210 nan 0.000 0.459 277 T N 0.110 114.613 114.554 -0.085 0.000 2.788 277 T HA 0.137 4.500 4.350 0.021 0.000 0.287 277 T C 1.033 175.714 174.700 -0.031 0.000 1.007 277 T CA -0.330 61.741 62.100 -0.050 0.000 1.005 277 T CB 1.778 70.625 68.868 -0.035 0.000 1.012 277 T HN 0.698 nan 8.240 nan 0.000 0.530 278 E N 0.004 120.200 120.200 -0.007 0.000 2.110 278 E HA -0.211 4.152 4.350 0.021 0.000 0.193 278 E C 2.014 178.605 176.600 -0.016 0.000 0.988 278 E CA 1.336 57.755 56.400 0.032 0.000 0.804 278 E CB -0.103 29.639 29.700 0.070 0.000 0.745 278 E HN 0.883 nan 8.360 nan 0.000 0.458 279 E N 0.066 120.244 120.200 -0.037 0.000 2.085 279 E HA -0.247 4.116 4.350 0.021 0.000 0.194 279 E C 2.049 178.609 176.600 -0.066 0.000 0.994 279 E CA 1.454 57.815 56.400 -0.065 0.000 0.801 279 E CB -0.071 29.602 29.700 -0.043 0.000 0.743 279 E HN 0.348 nan 8.360 nan 0.000 0.453 280 M N 0.015 119.590 119.600 -0.043 0.000 2.132 280 M HA -0.150 4.343 4.480 0.021 0.000 0.263 280 M C 2.305 178.587 176.300 -0.031 0.000 1.065 280 M CA 1.023 56.304 55.300 -0.032 0.000 1.122 280 M CB 0.033 32.617 32.600 -0.027 0.000 1.365 280 M HN 0.054 nan 8.290 nan 0.000 0.411 281 V N 0.370 120.270 119.914 -0.022 0.000 2.392 281 V HA -0.277 3.856 4.120 0.021 0.000 0.249 281 V C 2.571 178.659 176.094 -0.010 0.000 1.059 281 V CA 2.309 64.618 62.300 0.014 0.000 1.051 281 V CB -1.523 30.353 31.823 0.089 0.000 0.658 281 V HN 0.677 nan 8.190 nan 0.000 0.455 282 T N -2.532 111.941 114.554 -0.136 0.000 3.051 282 T HA -0.130 4.233 4.350 0.021 0.000 0.269 282 T C 1.547 176.181 174.700 -0.111 0.000 1.127 282 T CA 0.810 62.760 62.100 -0.250 0.000 1.107 282 T CB -0.202 68.413 68.868 -0.421 0.000 0.898 282 T HN 0.335 nan 8.240 nan 0.000 0.517 283 K N 0.286 120.648 120.400 -0.065 0.000 2.393 283 K HA 0.370 4.703 4.320 0.021 0.000 0.193 283 K C 0.791 177.383 176.600 -0.013 0.000 1.026 283 K CA 0.029 56.294 56.287 -0.036 0.000 1.064 283 K CB 0.004 32.487 32.500 -0.029 0.000 0.833 283 K HN 0.516 nan 8.250 nan 0.000 0.521 284 M N 1.059 120.657 119.600 -0.003 0.000 2.227 284 M HA 0.125 4.618 4.480 0.021 0.000 0.316 284 M C 0.194 176.507 176.300 0.021 0.000 1.144 284 M CA -0.014 55.293 55.300 0.012 0.000 1.121 284 M CB 0.499 33.111 32.600 0.019 0.000 1.440 284 M HN -0.244 nan 8.290 nan 0.000 0.473 285 K N 1.354 121.770 120.400 0.027 0.000 2.326 285 K HA 0.239 4.572 4.320 0.021 0.000 0.275 285 K C -2.426 174.205 176.600 0.053 0.000 1.018 285 K CA -1.357 54.952 56.287 0.037 0.000 0.962 285 K CB -0.268 32.258 32.500 0.044 0.000 0.953 285 K HN 0.234 nan 8.250 nan 0.000 0.475 286 P HA -0.036 nan 4.420 nan 0.000 0.266 286 P C 0.567 177.912 177.300 0.074 0.000 1.195 286 P CA 0.638 63.770 63.100 0.054 0.000 0.768 286 P CB 0.679 32.402 31.700 0.038 0.000 0.838 287 G N 1.099 109.949 108.800 0.083 0.000 2.199 287 G HA2 -0.243 3.730 3.960 0.021 0.000 0.254 287 G HA3 -0.243 3.730 3.960 0.021 0.000 0.254 287 G C 0.477 175.504 174.900 0.212 0.000 0.982 287 G CA 0.070 45.246 45.100 0.126 0.000 0.632 287 G HN 0.582 nan 8.290 nan 0.000 0.529 288 S N -0.738 115.047 115.700 0.142 0.000 2.584 288 S HA 0.544 5.027 4.470 0.021 0.000 0.270 288 S C 0.351 174.981 174.600 0.051 0.000 1.346 288 S CA 0.237 58.488 58.200 0.085 0.000 1.018 288 S CB 2.002 65.221 63.200 0.032 0.000 0.899 288 S HN 0.877 nan 8.310 nan 0.000 0.542 289 V N 2.580 122.474 119.914 -0.033 0.000 2.709 289 V HA 0.494 4.627 4.120 0.021 0.000 0.308 289 V C -0.568 175.505 176.094 -0.034 0.000 1.062 289 V CA -0.547 61.744 62.300 -0.015 0.000 0.901 289 V CB 1.629 33.454 31.823 0.003 0.000 1.003 289 V HN 0.719 nan 8.190 nan 0.000 0.425 290 I N 5.224 125.784 120.570 -0.017 0.000 2.389 290 I HA 0.458 4.641 4.170 0.021 0.000 0.288 290 I C -0.932 175.172 176.117 -0.022 0.000 0.999 290 I CA -0.542 60.743 61.300 -0.024 0.000 1.129 290 I CB 1.816 39.791 38.000 -0.042 0.000 1.288 290 I HN 0.341 nan 8.210 nan 0.000 0.444 291 I N 5.184 125.751 120.570 -0.006 0.000 2.328 291 I HA 0.201 4.384 4.170 0.021 0.000 0.287 291 I C -0.223 175.890 176.117 -0.006 0.000 1.012 291 I CA -0.198 61.102 61.300 0.001 0.000 1.195 291 I CB 1.101 39.120 38.000 0.032 0.000 1.350 291 I HN 0.506 nan 8.210 nan 0.000 0.464 292 D N 7.229 127.614 120.400 -0.026 0.000 2.479 292 D HA 0.223 4.876 4.640 0.021 0.000 0.218 292 D C 1.072 177.367 176.300 -0.008 0.000 1.131 292 D CA -0.255 53.727 54.000 -0.030 0.000 0.916 292 D CB 0.806 41.576 40.800 -0.051 0.000 1.022 292 D HN 0.424 nan 8.370 nan 0.000 0.515 293 L N 1.905 123.135 121.223 0.012 0.000 2.456 293 L HA -0.011 4.342 4.340 0.021 0.000 0.224 293 L C 1.789 178.670 176.870 0.018 0.000 1.148 293 L CA 0.544 55.399 54.840 0.025 0.000 0.825 293 L CB -0.052 42.031 42.059 0.040 0.000 0.937 293 L HN 0.341 nan 8.230 nan 0.000 0.450 294 A N -1.014 121.809 122.820 0.006 0.000 2.423 294 A HA 0.090 4.423 4.320 0.021 0.000 0.246 294 A C 1.980 179.560 177.584 -0.007 0.000 1.278 294 A CA 0.058 52.097 52.037 0.003 0.000 0.903 294 A CB -0.065 18.935 19.000 -0.001 0.000 0.997 294 A HN 0.116 nan 8.150 nan 0.000 0.510 295 V N 0.433 120.341 119.914 -0.011 0.000 2.370 295 V HA -0.311 3.822 4.120 0.021 0.000 0.252 295 V C 2.064 178.151 176.094 -0.012 0.000 1.068 295 V CA 2.875 65.165 62.300 -0.017 0.000 1.061 295 V CB -0.398 31.412 31.823 -0.021 0.000 0.656 295 V HN 0.753 nan 8.190 nan 0.000 0.455 296 E N -0.060 120.137 120.200 -0.005 0.000 2.268 296 E HA -0.026 4.337 4.350 0.021 0.000 0.195 296 E C 1.767 178.364 176.600 -0.005 0.000 0.995 296 E CA 1.002 57.399 56.400 -0.006 0.000 0.836 296 E CB -0.228 29.468 29.700 -0.006 0.000 0.763 296 E HN 0.683 nan 8.360 nan 0.000 0.491 297 A N -0.236 122.583 122.820 -0.002 0.000 2.460 297 A HA 0.455 4.788 4.320 0.021 0.000 0.258 297 A C 1.334 178.915 177.584 -0.005 0.000 1.300 297 A CA 0.536 52.573 52.037 -0.000 0.000 0.913 297 A CB 0.124 19.127 19.000 0.006 0.000 1.031 297 A HN 0.291 nan 8.150 nan 0.000 0.512 298 G N -1.873 106.921 108.800 -0.010 0.000 2.352 298 G HA2 0.317 4.290 3.960 0.021 0.000 0.204 298 G HA3 0.317 4.290 3.960 0.021 0.000 0.204 298 G C 1.226 176.114 174.900 -0.021 0.000 1.004 298 G CA 0.377 45.468 45.100 -0.014 0.000 0.648 298 G HN 2.405 nan 8.290 nan 0.000 0.491 299 G N -0.502 108.284 108.800 -0.022 0.000 2.777 299 G HA2 0.004 3.977 3.960 0.021 0.000 0.686 299 G HA3 0.004 3.977 3.960 0.021 0.000 0.686 299 G C 0.139 175.012 174.900 -0.045 0.000 1.177 299 G CA 0.442 45.522 45.100 -0.033 0.000 0.775 299 G HN 0.990 nan 8.290 nan 0.000 0.613 300 N N -0.798 117.865 118.700 -0.061 0.000 2.463 300 N HA 0.169 4.922 4.740 0.021 0.000 0.181 300 N C 0.714 176.151 175.510 -0.122 0.000 1.078 300 N CA 1.004 53.999 53.050 -0.091 0.000 0.902 300 N CB 0.464 38.881 38.487 -0.116 0.000 0.970 300 N HN 0.722 nan 8.380 nan 0.000 0.451 301 C N 1.409 120.648 119.300 -0.101 0.000 2.346 301 C HA 0.379 4.852 4.460 0.021 0.000 0.326 301 C C -1.543 173.410 174.990 -0.062 0.000 1.224 301 C CA -2.120 56.840 59.018 -0.097 0.000 1.408 301 C CB 1.119 28.796 27.740 -0.105 0.000 2.089 301 C HN 0.235 nan 8.230 nan 0.000 0.456 302 P HA -0.091 nan 4.420 nan 0.000 0.226 302 P C 1.063 178.344 177.300 -0.030 0.000 1.146 302 P CA 1.264 64.344 63.100 -0.034 0.000 0.773 302 P CB 0.158 31.842 31.700 -0.025 0.000 0.772 303 L N -0.504 120.699 121.223 -0.033 0.000 2.509 303 L HA 0.053 4.406 4.340 0.021 0.000 0.222 303 L C 1.426 178.269 176.870 -0.045 0.000 1.123 303 L CA 0.068 54.886 54.840 -0.036 0.000 0.856 303 L CB -0.417 41.622 42.059 -0.033 0.000 0.985 303 L HN 0.004 nan 8.230 nan 0.000 0.456 304 S N 0.095 115.767 115.700 -0.047 0.000 2.576 304 S HA 0.279 4.762 4.470 0.021 0.000 0.276 304 S C -0.194 174.380 174.600 -0.044 0.000 1.339 304 S CA -0.529 57.640 58.200 -0.051 0.000 1.039 304 S CB 1.203 64.371 63.200 -0.055 0.000 0.902 304 S HN 0.181 nan 8.310 nan 0.000 0.516 305 E N 1.889 122.061 120.200 -0.047 0.000 2.246 305 E HA 0.366 4.729 4.350 0.021 0.000 0.266 305 E C -2.882 173.696 176.600 -0.036 0.000 0.880 305 E CA -2.507 53.871 56.400 -0.037 0.000 0.762 305 E CB 1.780 31.459 29.700 -0.034 0.000 1.180 305 E HN 0.410 nan 8.360 nan 0.000 0.416 306 P HA -0.074 nan 4.420 nan 0.000 0.261 306 P C 0.680 177.974 177.300 -0.009 0.000 1.173 306 P CA 1.132 64.223 63.100 -0.016 0.000 0.760 306 P CB 0.358 32.051 31.700 -0.010 0.000 0.783 307 G N 1.862 110.664 108.800 0.004 0.000 2.166 307 G HA2 -0.285 3.688 3.960 0.021 0.000 0.260 307 G HA3 -0.285 3.688 3.960 0.021 0.000 0.260 307 G C -0.036 174.872 174.900 0.013 0.000 0.986 307 G CA 0.297 45.417 45.100 0.033 0.000 0.683 307 G HN 0.559 nan 8.290 nan 0.000 0.527 308 K N -0.887 119.487 120.400 -0.042 0.000 2.400 308 K HA 0.768 5.101 4.320 0.021 0.000 0.246 308 K C -0.425 176.106 176.600 -0.115 0.000 0.995 308 K CA -1.100 55.155 56.287 -0.053 0.000 0.840 308 K CB 2.090 34.569 32.500 -0.035 0.000 1.293 308 K HN 0.071 nan 8.250 nan 0.000 0.445 309 I N 2.328 122.847 120.570 -0.084 0.000 2.405 309 I HA 0.200 4.383 4.170 0.021 0.000 0.280 309 I C -0.779 175.308 176.117 -0.050 0.000 1.027 309 I CA -0.966 60.282 61.300 -0.087 0.000 1.161 309 I CB 1.483 39.457 38.000 -0.045 0.000 1.300 309 I HN 0.177 nan 8.210 nan 0.000 0.463 310 V N 7.196 127.076 119.914 -0.056 0.000 2.509 310 V HA 0.329 4.462 4.120 0.021 0.000 0.284 310 V C 0.176 176.242 176.094 -0.047 0.000 1.047 310 V CA -0.621 61.649 62.300 -0.050 0.000 0.952 310 V CB 2.020 33.808 31.823 -0.058 0.000 0.988 310 V HN 0.336 nan 8.190 nan 0.000 0.469 311 V N 5.410 125.295 119.914 -0.048 0.000 2.370 311 V HA 0.589 4.722 4.120 0.021 0.000 0.283 311 V C 0.014 176.055 176.094 -0.088 0.000 1.023 311 V CA -0.566 61.707 62.300 -0.046 0.000 0.857 311 V CB 1.498 33.305 31.823 -0.027 0.000 0.985 311 V HN 0.745 nan 8.190 nan 0.000 0.443 312 K N 2.703 123.035 120.400 -0.112 0.000 2.535 312 K HA 0.417 4.750 4.320 0.021 0.000 0.251 312 K C -0.174 176.307 176.600 -0.199 0.000 0.942 312 K CA -0.764 55.362 56.287 -0.269 0.000 0.798 312 K CB 1.304 33.592 32.500 -0.354 0.000 1.267 312 K HN 0.872 nan 8.250 nan 0.000 0.434 313 H N 0.601 119.669 119.070 -0.005 0.000 2.820 313 H HA -0.242 4.327 4.556 0.021 0.000 0.295 313 H C 0.860 176.189 175.328 0.002 0.000 1.187 313 H CA 0.963 57.009 56.048 -0.003 0.000 1.144 313 H CB -1.143 28.615 29.762 -0.006 0.000 1.354 313 H HN 1.110 nan 8.280 nan 0.000 0.395 314 G N -1.320 107.521 108.800 0.069 0.000 2.168 314 G HA2 -0.302 3.671 3.960 0.021 0.000 0.263 314 G HA3 -0.302 3.671 3.960 0.021 0.000 0.263 314 G C 0.173 175.105 174.900 0.053 0.000 0.977 314 G CA 0.320 45.451 45.100 0.052 0.000 0.659 314 G HN 0.530 nan 8.290 nan 0.000 0.533 315 V N 0.253 120.197 119.914 0.050 0.000 2.628 315 V HA 0.504 4.637 4.120 0.021 0.000 0.306 315 V C 0.381 176.487 176.094 0.020 0.000 1.045 315 V CA -0.993 61.334 62.300 0.045 0.000 0.905 315 V CB 1.928 33.783 31.823 0.053 0.000 0.997 315 V HN 0.247 nan 8.190 nan 0.000 0.436 316 K N 3.930 124.345 120.400 0.026 0.000 2.248 316 K HA 0.548 4.881 4.320 0.021 0.000 0.281 316 K C -1.216 175.380 176.600 -0.007 0.000 1.054 316 K CA -0.405 55.889 56.287 0.012 0.000 0.903 316 K CB 1.057 33.579 32.500 0.037 0.000 1.077 316 K HN 0.423 nan 8.250 nan 0.000 0.474 317 I N 3.756 124.308 120.570 -0.030 0.000 2.330 317 I HA 0.111 4.294 4.170 0.021 0.000 0.286 317 I C -0.434 175.640 176.117 -0.073 0.000 1.025 317 I CA -0.611 60.661 61.300 -0.046 0.000 1.197 317 I CB 1.458 39.428 38.000 -0.050 0.000 1.358 317 I HN 0.183 nan 8.210 nan 0.000 0.467 318 V N 5.184 125.045 119.914 -0.087 0.000 2.407 318 V HA 0.638 4.771 4.120 0.021 0.000 0.278 318 V C 0.880 176.867 176.094 -0.179 0.000 1.037 318 V CA -0.413 61.784 62.300 -0.173 0.000 0.900 318 V CB 1.238 32.965 31.823 -0.160 0.000 0.983 318 V HN 0.895 nan 8.190 nan 0.000 0.459 319 G N 2.764 111.425 108.800 -0.231 0.000 4.956 319 G HA2 0.322 4.295 3.960 0.021 0.000 0.290 319 G HA3 0.322 4.295 3.960 0.021 0.000 0.290 319 G C -0.210 174.629 174.900 -0.102 0.000 1.352 319 G CA -0.443 44.578 45.100 -0.131 0.000 0.983 319 G HN 0.813 nan 8.290 nan 0.000 0.581 320 H N 1.070 120.136 119.070 -0.008 0.000 2.871 320 H HA 0.288 4.856 4.556 0.021 0.000 0.355 320 H C 1.221 176.539 175.328 -0.016 0.000 1.092 320 H CA 0.880 56.920 56.048 -0.013 0.000 1.420 320 H CB 1.081 30.833 29.762 -0.017 0.000 1.400 320 H HN 0.356 nan 8.280 nan 0.000 0.604 321 T N 0.207 114.833 114.554 0.120 0.000 2.918 321 T HA 0.096 4.459 4.350 0.021 0.000 0.283 321 T C 0.688 175.403 174.700 0.025 0.000 1.001 321 T CA -1.042 61.087 62.100 0.047 0.000 1.041 321 T CB 0.900 69.780 68.868 0.020 0.000 1.028 321 T HN 0.778 nan 8.240 nan 0.000 0.511 322 N N 0.595 119.295 118.700 -0.001 0.000 2.699 322 N HA -0.163 4.590 4.740 0.021 0.000 0.256 322 N C 0.833 176.335 175.510 -0.014 0.000 0.993 322 N CA 0.696 53.733 53.050 -0.022 0.000 0.759 322 N CB -1.507 36.954 38.487 -0.043 0.000 0.906 322 N HN 0.581 nan 8.380 nan 0.000 0.541 323 V N 0.831 120.751 119.914 0.011 0.000 2.324 323 V HA -0.202 3.931 4.120 0.021 0.000 0.250 323 V C -0.338 175.761 176.094 0.008 0.000 1.060 323 V CA 2.372 64.680 62.300 0.015 0.000 1.042 323 V CB -1.030 30.818 31.823 0.043 0.000 0.650 323 V HN 0.451 nan 8.190 nan 0.000 0.450 324 P HA -0.143 nan 4.420 nan 0.000 0.219 324 P C 1.874 179.167 177.300 -0.012 0.000 1.146 324 P CA 1.721 64.830 63.100 0.015 0.000 0.808 324 P CB -0.045 31.669 31.700 0.024 0.000 0.779 325 S N -0.624 115.054 115.700 -0.036 0.000 2.453 325 S HA -0.019 4.463 4.470 0.021 0.000 0.231 325 S C 1.870 176.440 174.600 -0.050 0.000 1.005 325 S CA 0.346 58.514 58.200 -0.053 0.000 0.949 325 S CB -0.625 62.535 63.200 -0.066 0.000 0.774 325 S HN 0.058 nan 8.310 nan 0.000 0.510 326 R N 0.278 120.749 120.500 -0.048 0.000 2.328 326 R HA 0.046 4.399 4.340 0.021 0.000 0.207 326 R C 0.239 176.524 176.300 -0.026 0.000 1.056 326 R CA 0.736 56.798 56.100 -0.065 0.000 1.016 326 R CB 0.068 30.311 30.300 -0.094 0.000 0.872 326 R HN 0.303 nan 8.270 nan 0.000 0.471 327 V N -0.532 119.380 119.914 -0.003 0.000 2.771 327 V HA 0.211 4.344 4.120 0.021 0.000 0.355 327 V C 1.125 177.214 176.094 -0.010 0.000 1.289 327 V CA -0.001 62.307 62.300 0.013 0.000 1.231 327 V CB 0.678 32.531 31.823 0.051 0.000 1.396 327 V HN 0.129 nan 8.190 nan 0.000 0.628 328 A N 1.229 124.035 122.820 -0.024 0.000 1.940 328 A HA -0.119 4.214 4.320 0.021 0.000 0.219 328 A C 2.310 179.880 177.584 -0.023 0.000 1.176 328 A CA 2.280 54.297 52.037 -0.032 0.000 0.631 328 A CB -0.210 18.764 19.000 -0.043 0.000 0.814 328 A HN 0.839 nan 8.150 nan 0.000 0.446 329 A N -1.288 121.519 122.820 -0.020 0.000 2.067 329 A HA -0.086 4.247 4.320 0.021 0.000 0.219 329 A C 1.748 179.324 177.584 -0.014 0.000 1.158 329 A CA 1.735 53.763 52.037 -0.016 0.000 0.661 329 A CB -0.226 18.764 19.000 -0.017 0.000 0.801 329 A HN 0.451 nan 8.150 nan 0.000 0.452 330 D N -1.325 119.062 120.400 -0.021 0.000 2.422 330 D HA 0.253 4.906 4.640 0.021 0.000 0.218 330 D C 2.128 178.426 176.300 -0.003 0.000 1.047 330 D CA 0.931 54.916 54.000 -0.025 0.000 0.885 330 D CB 0.144 40.906 40.800 -0.063 0.000 1.035 330 D HN 0.319 nan 8.370 nan 0.000 0.502 331 A N 0.450 123.272 122.820 0.004 0.000 1.930 331 A HA -0.092 4.241 4.320 0.021 0.000 0.217 331 A C 2.344 179.966 177.584 0.063 0.000 1.175 331 A CA 1.476 53.533 52.037 0.033 0.000 0.627 331 A CB -0.315 18.694 19.000 0.015 0.000 0.815 331 A HN 0.104 nan 8.150 nan 0.000 0.443 332 S N 0.393 116.111 115.700 0.030 0.000 2.356 332 S HA -0.072 4.411 4.470 0.021 0.000 0.223 332 S C -0.288 174.371 174.600 0.098 0.000 1.032 332 S CA 1.687 59.917 58.200 0.049 0.000 1.005 332 S CB -1.155 62.052 63.200 0.012 0.000 0.867 332 S HN 0.440 nan 8.310 nan 0.000 0.449 333 P HA -0.050 nan 4.420 nan 0.000 0.216 333 P C 1.272 178.610 177.300 0.063 0.000 1.150 333 P CA 0.939 64.075 63.100 0.060 0.000 0.837 333 P CB -0.094 31.626 31.700 0.033 0.000 0.786 334 L N -2.950 118.310 121.223 0.062 0.000 2.072 334 L HA -0.105 4.248 4.340 0.021 0.000 0.205 334 L C 2.372 179.268 176.870 0.044 0.000 1.079 334 L CA 1.135 55.999 54.840 0.041 0.000 0.752 334 L CB -0.848 41.233 42.059 0.035 0.000 0.906 334 L HN -0.077 nan 8.230 nan 0.000 0.436 335 F N 0.979 120.899 119.950 -0.051 0.000 2.134 335 F HA -0.230 4.309 4.527 0.020 0.000 0.299 335 F C 2.472 178.189 175.800 -0.138 0.000 1.097 335 F CA 1.350 59.300 58.000 -0.083 0.000 1.264 335 F CB -0.082 38.881 39.000 -0.060 0.000 1.001 335 F HN -0.002 nan 8.300 nan 0.000 0.479 336 A N -0.280 122.621 122.820 0.134 0.000 1.930 336 A HA -0.159 4.174 4.320 0.021 0.000 0.217 336 A C 2.245 179.778 177.584 -0.085 0.000 1.175 336 A CA 1.331 53.391 52.037 0.038 0.000 0.627 336 A CB -0.549 18.556 19.000 0.175 0.000 0.815 336 A HN 0.209 nan 8.150 nan 0.000 0.443 337 K N 0.258 120.632 120.400 -0.043 0.000 2.097 337 K HA -0.070 4.263 4.320 0.021 0.000 0.205 337 K C 1.610 178.135 176.600 -0.124 0.000 1.050 337 K CA 1.002 57.262 56.287 -0.045 0.000 0.938 337 K CB -0.412 32.079 32.500 -0.016 0.000 0.718 337 K HN 0.466 nan 8.250 nan 0.000 0.442 338 N N 1.126 119.695 118.700 -0.218 0.000 2.120 338 N HA -0.138 4.615 4.740 0.021 0.000 0.188 338 N C 2.022 177.339 175.510 -0.322 0.000 1.024 338 N CA 0.931 53.815 53.050 -0.277 0.000 0.852 338 N CB -0.276 37.959 38.487 -0.420 0.000 1.003 338 N HN 0.143 nan 8.380 nan 0.000 0.424 339 L N 0.393 121.289 121.223 -0.545 0.000 2.017 339 L HA -0.157 4.196 4.340 0.021 0.000 0.208 339 L C 2.361 178.998 176.870 -0.388 0.000 1.073 339 L CA 0.673 55.057 54.840 -0.759 0.000 0.745 339 L CB -0.441 40.594 42.059 -1.706 0.000 0.894 339 L HN 0.126 nan 8.230 nan 0.000 0.432 340 L N 0.105 121.202 121.223 -0.209 0.000 2.017 340 L HA -0.235 4.118 4.340 0.021 0.000 0.208 340 L C 2.034 178.958 176.870 0.090 0.000 1.073 340 L CA 1.990 56.930 54.840 0.167 0.000 0.745 340 L CB -0.725 41.447 42.059 0.188 0.000 0.894 340 L HN 0.257 nan 8.230 nan 0.000 0.432 341 N N -1.553 117.162 118.700 0.025 0.000 2.149 341 N HA -0.254 4.499 4.740 0.021 0.000 0.188 341 N C 1.753 177.303 175.510 0.068 0.000 1.019 341 N CA 1.388 54.455 53.050 0.029 0.000 0.857 341 N CB -0.303 38.185 38.487 0.002 0.000 0.997 341 N HN 0.389 nan 8.380 nan 0.000 0.426 342 F N 1.510 121.413 119.950 -0.078 0.000 2.206 342 F HA 0.058 4.598 4.527 0.021 0.000 0.298 342 F C 1.902 177.738 175.800 0.059 0.000 1.090 342 F CA 0.709 58.677 58.000 -0.053 0.000 1.323 342 F CB -0.238 38.671 39.000 -0.151 0.000 1.028 342 F HN -0.061 nan 8.300 nan 0.000 0.492 343 L N -0.829 120.364 121.223 -0.049 0.000 2.127 343 L HA -0.075 4.278 4.340 0.021 0.000 0.203 343 L C 2.200 179.093 176.870 0.039 0.000 1.080 343 L CA 1.483 56.297 54.840 -0.042 0.000 0.768 343 L CB -0.854 41.335 42.059 0.217 0.000 0.924 343 L HN 0.082 nan 8.230 nan 0.000 0.444 344 T N 1.156 115.740 114.554 0.049 0.000 2.620 344 T HA -0.177 4.186 4.350 0.021 0.000 0.267 344 T C -0.610 174.057 174.700 -0.056 0.000 1.044 344 T CA 2.288 64.407 62.100 0.032 0.000 1.161 344 T CB -1.310 67.576 68.868 0.029 0.000 0.862 344 T HN 0.346 nan 8.240 nan 0.000 0.438 345 P HA -0.046 nan 4.420 nan 0.000 0.228 345 P C 0.767 177.768 177.300 -0.499 0.000 1.151 345 P CA 0.943 63.834 63.100 -0.348 0.000 0.770 345 P CB -0.057 31.371 31.700 -0.454 0.000 0.786 346 H N -2.207 116.797 119.070 -0.109 0.000 2.549 346 H HA 0.206 4.775 4.556 0.021 0.000 0.279 346 H C 0.169 175.475 175.328 -0.037 0.000 1.018 346 H CA -0.086 55.902 56.048 -0.099 0.000 1.175 346 H CB 0.383 30.038 29.762 -0.180 0.000 1.485 346 H HN -0.022 nan 8.280 nan 0.000 0.543 347 V N 2.174 122.118 119.914 0.050 0.000 2.432 347 V HA 0.004 4.137 4.120 0.021 0.000 0.271 347 V C 0.160 176.251 176.094 -0.004 0.000 1.046 347 V CA -0.353 61.972 62.300 0.042 0.000 0.945 347 V CB 1.366 33.231 31.823 0.070 0.000 0.992 347 V HN 0.217 nan 8.190 nan 0.000 0.471 348 D N 3.625 124.018 120.400 -0.011 0.000 2.280 348 D HA 0.202 4.855 4.640 0.021 0.000 0.236 348 D C 0.588 176.869 176.300 -0.031 0.000 1.082 348 D CA -0.403 53.585 54.000 -0.021 0.000 0.834 348 D CB 0.964 41.757 40.800 -0.013 0.000 1.100 348 D HN 0.454 nan 8.370 nan 0.000 0.486 349 K N 2.957 123.341 120.400 -0.027 0.000 2.790 349 K HA 0.067 4.400 4.320 0.021 0.000 0.229 349 K C -0.646 175.938 176.600 -0.027 0.000 1.040 349 K CA 0.329 56.599 56.287 -0.028 0.000 1.211 349 K CB 0.196 32.681 32.500 -0.025 0.000 1.002 349 K HN 0.501 nan 8.250 nan 0.000 0.479 350 D N -1.969 118.414 120.400 -0.027 0.000 2.846 350 D HA 0.034 4.687 4.640 0.021 0.000 0.200 350 D C 1.530 177.814 176.300 -0.026 0.000 1.421 350 D CA 0.724 54.710 54.000 -0.024 0.000 1.400 350 D CB 0.142 40.931 40.800 -0.018 0.000 1.461 350 D HN 0.230 nan 8.370 nan 0.000 0.352 351 T N 0.229 114.768 114.554 -0.025 0.000 3.098 351 T HA 0.198 4.561 4.350 0.021 0.000 0.266 351 T C 1.334 176.005 174.700 -0.048 0.000 1.145 351 T CA 2.350 64.432 62.100 -0.031 0.000 1.092 351 T CB -0.966 67.888 68.868 -0.024 0.000 0.908 351 T HN 0.336 nan 8.240 nan 0.000 0.526 352 K N -0.248 120.120 120.400 -0.053 0.000 3.048 352 K HA -0.124 4.209 4.320 0.021 0.000 0.274 352 K C 0.690 177.220 176.600 -0.117 0.000 1.098 352 K CA 1.947 58.189 56.287 -0.076 0.000 0.807 352 K CB -2.866 29.592 32.500 -0.070 0.000 1.217 352 K HN 1.027 nan 8.250 nan 0.000 0.477 353 T N -2.054 112.442 114.554 -0.097 0.000 2.676 353 T HA 0.781 5.144 4.350 0.021 0.000 0.269 353 T C -1.026 173.629 174.700 -0.075 0.000 0.952 353 T CA 0.106 62.133 62.100 -0.122 0.000 1.040 353 T CB 0.999 69.819 68.868 -0.079 0.000 1.352 353 T HN 1.140 nan 8.240 nan 0.000 0.554 354 L N 2.377 123.579 121.223 -0.035 0.000 2.265 354 L HA 0.730 5.083 4.340 0.021 0.000 0.289 354 L C -1.366 175.535 176.870 0.051 0.000 1.033 354 L CA -0.266 54.605 54.840 0.052 0.000 0.814 354 L CB 0.943 43.090 42.059 0.146 0.000 1.203 354 L HN 0.353 nan 8.230 nan 0.000 0.423 355 V N 6.496 126.445 119.914 0.058 0.000 2.357 355 V HA 0.336 4.469 4.120 0.021 0.000 0.281 355 V C -0.025 176.106 176.094 0.060 0.000 1.015 355 V CA -0.678 61.652 62.300 0.051 0.000 0.827 355 V CB 1.387 33.234 31.823 0.040 0.000 1.018 355 V HN 0.668 nan 8.190 nan 0.000 0.432 356 M N 5.297 124.886 119.600 -0.017 0.000 2.435 356 M HA 0.209 4.702 4.480 0.021 0.000 0.338 356 M C 0.397 176.667 176.300 -0.050 0.000 1.628 356 M CA -0.099 55.075 55.300 -0.209 0.000 1.215 356 M CB -0.049 32.400 32.600 -0.251 0.000 1.905 356 M HN 0.407 nan 8.290 nan 0.000 0.457 357 K N 4.465 124.931 120.400 0.110 0.000 2.366 357 K HA 0.020 4.353 4.320 0.021 0.000 0.279 357 K C 1.074 177.710 176.600 0.059 0.000 1.098 357 K CA -0.154 56.206 56.287 0.120 0.000 1.087 357 K CB 0.582 33.194 32.500 0.187 0.000 0.901 357 K HN 0.549 nan 8.250 nan 0.000 0.463 358 L N 2.284 123.534 121.223 0.046 0.000 2.079 358 L HA -0.177 4.176 4.340 0.021 0.000 0.210 358 L C 1.796 178.690 176.870 0.040 0.000 1.081 358 L CA 1.790 56.656 54.840 0.043 0.000 0.752 358 L CB -0.707 41.375 42.059 0.038 0.000 0.896 358 L HN 0.647 nan 8.230 nan 0.000 0.433 359 E N -0.689 119.535 120.200 0.040 0.000 2.427 359 E HA -0.101 4.262 4.350 0.021 0.000 0.196 359 E C 0.585 177.210 176.600 0.041 0.000 1.028 359 E CA -0.269 56.151 56.400 0.034 0.000 0.864 359 E CB 0.096 29.812 29.700 0.027 0.000 0.813 359 E HN 0.364 nan 8.360 nan 0.000 0.514 360 D N 1.541 121.980 120.400 0.065 0.000 2.450 360 D HA -0.079 4.574 4.640 0.021 0.000 0.247 360 D C 0.613 176.954 176.300 0.069 0.000 1.162 360 D CA 0.427 54.477 54.000 0.083 0.000 0.879 360 D CB 0.889 41.795 40.800 0.176 0.000 1.163 360 D HN 0.073 nan 8.370 nan 0.000 0.472 361 E N 1.371 121.604 120.200 0.056 0.000 2.171 361 E HA -0.203 4.160 4.350 0.021 0.000 0.197 361 E C 1.742 178.379 176.600 0.062 0.000 0.997 361 E CA 1.685 58.111 56.400 0.043 0.000 0.810 361 E CB 0.105 29.825 29.700 0.034 0.000 0.738 361 E HN 0.679 nan 8.360 nan 0.000 0.467 362 T N -2.146 112.478 114.554 0.117 0.000 3.014 362 T HA 0.009 4.372 4.350 0.021 0.000 0.263 362 T C 2.002 176.858 174.700 0.260 0.000 1.078 362 T CA 0.407 62.620 62.100 0.187 0.000 1.135 362 T CB -0.074 68.984 68.868 0.315 0.000 0.895 362 T HN -0.054 nan 8.240 nan 0.000 0.480 363 V N 1.589 121.618 119.914 0.192 0.000 2.407 363 V HA -0.063 4.070 4.120 0.021 0.000 0.245 363 V C 3.032 179.215 176.094 0.149 0.000 1.041 363 V CA 1.739 64.141 62.300 0.169 0.000 1.040 363 V CB -0.719 31.100 31.823 -0.007 0.000 0.671 363 V HN 0.590 nan 8.190 nan 0.000 0.455 364 S N 0.708 116.434 115.700 0.044 0.000 2.383 364 S HA -0.096 4.387 4.470 0.021 0.000 0.227 364 S C 1.964 176.426 174.600 -0.230 0.000 1.026 364 S CA 1.651 59.811 58.200 -0.067 0.000 0.981 364 S CB -0.428 62.742 63.200 -0.050 0.000 0.818 364 S HN 0.627 nan 8.310 nan 0.000 0.472 365 G N -0.138 108.592 108.800 -0.118 0.000 2.572 365 G HA2 -0.013 3.960 3.960 0.021 0.000 0.216 365 G HA3 -0.013 3.960 3.960 0.021 0.000 0.216 365 G C 1.435 176.287 174.900 -0.079 0.000 1.133 365 G CA 1.251 46.267 45.100 -0.139 0.000 0.791 365 G HN 0.681 nan 8.290 nan 0.000 0.538 366 T N -3.681 110.873 114.554 -0.001 0.000 2.990 366 T HA 0.113 4.476 4.350 0.021 0.000 0.249 366 T C 1.200 175.969 174.700 0.115 0.000 1.039 366 T CA -0.107 62.027 62.100 0.057 0.000 1.036 366 T CB -0.360 68.495 68.868 -0.021 0.000 0.994 366 T HN 0.068 nan 8.240 nan 0.000 0.489 367 C N 3.846 123.217 119.300 0.119 0.000 2.648 367 C HA 0.508 4.981 4.460 0.021 0.000 0.415 367 C C 1.971 176.960 174.990 -0.002 0.000 1.366 367 C CA -0.036 58.923 59.018 -0.098 0.000 1.756 367 C CB -0.645 27.026 27.740 -0.116 0.000 2.549 367 C HN 0.535 nan 8.230 nan 0.000 0.597 368 V N 3.112 122.997 119.914 -0.048 0.000 3.635 368 V HA 0.384 4.517 4.120 0.021 0.000 0.266 368 V C 0.627 176.711 176.094 -0.017 0.000 1.316 368 V CA 0.729 63.045 62.300 0.027 0.000 1.060 368 V CB -0.293 31.535 31.823 0.009 0.000 0.820 368 V HN 0.882 nan 8.190 nan 0.000 0.447 369 T N 0.878 115.384 114.554 -0.081 0.000 3.159 369 T HA 0.536 4.899 4.350 0.021 0.000 0.343 369 T C -1.435 173.202 174.700 -0.106 0.000 1.364 369 T CA -0.501 61.559 62.100 -0.066 0.000 1.102 369 T CB 1.978 70.819 68.868 -0.046 0.000 1.263 369 T HN 0.663 nan 8.240 nan 0.000 0.477 370 R N 3.587 124.048 120.500 -0.065 0.000 2.564 370 R HA 0.407 4.760 4.340 0.021 0.000 0.284 370 R C -0.919 175.368 176.300 -0.022 0.000 1.031 370 R CA -0.345 55.719 56.100 -0.058 0.000 0.904 370 R CB 0.932 31.200 30.300 -0.053 0.000 1.199 370 R HN 0.794 nan 8.270 nan 0.000 0.443 371 D N 3.330 123.723 120.400 -0.012 0.000 2.701 371 D HA -0.195 4.458 4.640 0.021 0.000 0.235 371 D C 0.493 176.793 176.300 -0.000 0.000 1.155 371 D CA 2.029 56.029 54.000 0.001 0.000 0.649 371 D CB -0.876 39.928 40.800 0.008 0.000 1.050 371 D HN 1.093 nan 8.370 nan 0.000 0.425 372 G N -1.621 107.177 108.800 -0.004 0.000 2.149 372 G HA2 0.042 4.015 3.960 0.021 0.000 0.235 372 G HA3 0.042 4.015 3.960 0.021 0.000 0.235 372 G C 0.237 175.136 174.900 -0.002 0.000 1.018 372 G CA 0.549 45.648 45.100 -0.001 0.000 0.728 372 G HN 1.178 nan 8.290 nan 0.000 0.508 373 A N -0.930 121.887 122.820 -0.005 0.000 2.532 373 A HA 0.898 5.231 4.320 0.021 0.000 0.290 373 A C -0.106 177.474 177.584 -0.007 0.000 1.143 373 A CA -0.818 51.217 52.037 -0.003 0.000 0.728 373 A CB 1.330 20.331 19.000 0.001 0.000 1.317 373 A HN 0.662 nan 8.150 nan 0.000 0.414 374 I N 0.423 120.992 120.570 -0.002 0.000 2.488 374 I HA 0.424 4.607 4.170 0.021 0.000 0.299 374 I C -0.518 175.607 176.117 0.013 0.000 0.984 374 I CA -0.690 60.610 61.300 -0.000 0.000 1.250 374 I CB 1.757 39.754 38.000 -0.005 0.000 1.389 374 I HN 0.309 nan 8.210 nan 0.000 0.488 375 V N 6.897 126.826 119.914 0.025 0.000 2.284 375 V HA 0.376 4.509 4.120 0.021 0.000 0.274 375 V C 0.368 176.550 176.094 0.146 0.000 1.023 375 V CA 0.299 62.646 62.300 0.079 0.000 0.808 375 V CB -0.101 31.764 31.823 0.069 0.000 1.035 375 V HN 1.048 nan 8.190 nan 0.000 0.445 376 H N 4.865 123.930 119.070 -0.009 0.000 4.466 376 H HA -0.079 4.490 4.556 0.021 0.000 0.110 376 H C -1.981 173.346 175.328 -0.001 0.000 0.624 376 H CA 0.585 56.631 56.048 -0.003 0.000 0.995 376 H CB -2.257 27.507 29.762 0.004 0.000 0.417 376 H HN 0.630 nan 8.280 nan 0.000 0.772 377 P HA 0.000 nan 4.420 nan 0.000 0.216 377 P CA 0.000 63.076 63.100 -0.041 0.000 0.800 377 P CB 0.000 31.675 31.700 -0.042 0.000 0.726