REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1ptj_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKIAIPKERR PGEDRVAISP EVVKKLVGLG FEVIVEQGAG VGASITDDAL DATA SEQUENCE TAAGATIAST AAQALSQADV VWKVQRPMTA EEGTDEVALI KEGAVLMCHL DATA SEQUENCE GALTNRPVVE ALTKRKITAY AMELMPRISR AQSMDILSSQ SNLAGYRAVI DATA SEQUENCE DGAYEFARAF PMMMTAAGTV PPARVLVFGV GVAGLQAIAT AKRLGAVVMA DATA SEQUENCE TDVRAATKEQ VESLGGKFIT VDXXXXXXXX XAGGYAKEMG EEFRKKQAEA DATA SEQUENCE VLKELVKTDI AITTALIPGK PAPVLITEEM VTKMKPGSVI IDLAVEAGGN DATA SEQUENCE CPLSEPGKIV VKHGVKIVGH TNVPSRVAAD ASPLFAKNLL NFLTPHVDKD DATA SEQUENCE TKTLVMKLED ETVSGTCVTR D VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.213 176.300 -0.146 0.000 1.140 1 M CA 0.000 55.160 55.300 -0.233 0.000 0.988 1 M CB 0.000 32.311 32.600 -0.482 0.000 1.302 2 K N 3.723 124.101 120.400 -0.037 0.000 2.259 2 K HA 0.773 5.091 4.320 -0.004 0.000 0.252 2 K C -1.545 175.119 176.600 0.107 0.000 0.936 2 K CA -0.813 55.502 56.287 0.046 0.000 0.810 2 K CB 2.882 35.391 32.500 0.016 0.000 1.143 2 K HN 0.700 nan 8.250 nan 0.000 0.427 3 I N 1.101 121.722 120.570 0.085 0.000 2.582 3 I HA 0.545 4.713 4.170 -0.004 0.000 0.292 3 I C -1.590 174.476 176.117 -0.085 0.000 1.066 3 I CA -0.525 60.740 61.300 -0.058 0.000 1.053 3 I CB 1.735 39.551 38.000 -0.307 0.000 1.241 3 I HN 0.774 nan 8.210 nan 0.000 0.421 4 A N 7.285 130.065 122.820 -0.067 0.000 2.386 4 A HA 0.843 5.160 4.320 -0.004 0.000 0.311 4 A C -1.482 176.125 177.584 0.038 0.000 1.068 4 A CA -0.439 51.592 52.037 -0.010 0.000 0.743 4 A CB 1.356 20.366 19.000 0.017 0.000 1.258 4 A HN 0.518 nan 8.150 nan 0.000 0.429 5 I N 3.538 124.144 120.570 0.060 0.000 2.411 5 I HA 0.423 4.591 4.170 -0.004 0.000 0.284 5 I C -2.213 173.952 176.117 0.080 0.000 1.012 5 I CA -1.720 59.650 61.300 0.116 0.000 1.119 5 I CB 2.021 40.110 38.000 0.149 0.000 1.261 5 I HN 0.449 nan 8.210 nan 0.000 0.448 6 P HA 0.212 nan 4.420 nan 0.000 0.280 6 P C -0.781 176.542 177.300 0.039 0.000 1.272 6 P CA -0.755 62.375 63.100 0.051 0.000 0.819 6 P CB 1.284 33.014 31.700 0.050 0.000 1.122 7 K N 1.375 121.789 120.400 0.024 0.000 2.218 7 K HA 0.126 4.444 4.320 -0.004 0.000 0.276 7 K C 0.048 176.650 176.600 0.004 0.000 1.022 7 K CA -0.145 56.149 56.287 0.012 0.000 0.946 7 K CB 0.350 32.855 32.500 0.009 0.000 1.000 7 K HN 0.378 nan 8.250 nan 0.000 0.468 8 E N 3.552 123.746 120.200 -0.011 0.000 2.324 8 E HA 0.042 4.390 4.350 -0.004 0.000 0.271 8 E C 0.626 177.216 176.600 -0.015 0.000 1.028 8 E CA -0.075 56.312 56.400 -0.021 0.000 0.890 8 E CB 0.785 30.458 29.700 -0.045 0.000 1.004 8 E HN 0.350 nan 8.360 nan 0.000 0.431 9 R N 2.051 122.544 120.500 -0.011 0.000 2.334 9 R HA 0.125 4.463 4.340 -0.004 0.000 0.212 9 R C 0.420 176.713 176.300 -0.011 0.000 0.897 9 R CA -0.010 56.086 56.100 -0.008 0.000 1.056 9 R CB 0.339 30.637 30.300 -0.002 0.000 1.046 9 R HN 0.344 nan 8.270 nan 0.000 0.513 10 R N 1.681 122.172 120.500 -0.016 0.000 2.643 10 R HA 0.145 4.483 4.340 -0.004 0.000 0.270 10 R C -2.182 174.110 176.300 -0.015 0.000 1.061 10 R CA -1.610 54.481 56.100 -0.016 0.000 1.107 10 R CB -0.295 29.992 30.300 -0.020 0.000 0.999 10 R HN -0.171 nan 8.270 nan 0.000 0.460 11 P HA -0.064 nan 4.420 nan 0.000 0.258 11 P C 0.639 177.934 177.300 -0.009 0.000 1.187 11 P CA 1.157 64.252 63.100 -0.008 0.000 0.767 11 P CB 0.503 32.201 31.700 -0.004 0.000 0.770 12 G N 2.977 111.770 108.800 -0.011 0.000 2.527 12 G HA2 -0.273 3.685 3.960 -0.004 0.000 0.218 12 G HA3 -0.273 3.685 3.960 -0.004 0.000 0.218 12 G C 0.364 175.249 174.900 -0.025 0.000 1.177 12 G CA -0.128 44.963 45.100 -0.014 0.000 0.695 12 G HN 0.605 nan 8.290 nan 0.000 0.517 13 E N 2.543 122.726 120.200 -0.029 0.000 2.752 13 E HA 0.219 4.567 4.350 -0.004 0.000 0.241 13 E C 0.555 177.127 176.600 -0.047 0.000 1.016 13 E CA 0.752 57.124 56.400 -0.045 0.000 0.952 13 E CB 0.016 29.684 29.700 -0.054 0.000 0.921 13 E HN 0.435 nan 8.360 nan 0.000 0.515 14 D N 4.271 124.640 120.400 -0.052 0.000 2.398 14 D HA 0.058 4.696 4.640 -0.004 0.000 0.210 14 D C 0.094 176.361 176.300 -0.055 0.000 1.094 14 D CA -0.012 53.961 54.000 -0.045 0.000 0.839 14 D CB 0.363 41.140 40.800 -0.039 0.000 0.963 14 D HN 0.309 nan 8.370 nan 0.000 0.506 15 R N 0.383 120.833 120.500 -0.084 0.000 2.543 15 R HA 0.545 4.882 4.340 -0.004 0.000 0.268 15 R C -0.323 175.913 176.300 -0.108 0.000 1.067 15 R CA -0.457 55.578 56.100 -0.109 0.000 1.142 15 R CB 2.050 32.238 30.300 -0.186 0.000 1.110 15 R HN -0.159 nan 8.270 nan 0.000 0.549 16 V N -0.086 119.773 119.914 -0.090 0.000 2.932 16 V HA 0.503 4.621 4.120 -0.004 0.000 0.307 16 V C -1.038 175.051 176.094 -0.008 0.000 1.147 16 V CA -0.570 61.704 62.300 -0.044 0.000 0.951 16 V CB 2.103 33.928 31.823 0.003 0.000 1.031 16 V HN 0.887 nan 8.190 nan 0.000 0.426 17 A N 6.108 128.961 122.820 0.055 0.000 3.077 17 A HA 0.700 5.018 4.320 -0.004 0.000 0.255 17 A C -0.292 177.449 177.584 0.262 0.000 1.728 17 A CA 0.245 52.401 52.037 0.197 0.000 1.383 17 A CB -1.080 18.075 19.000 0.258 0.000 1.097 17 A HN 1.170 nan 8.150 nan 0.000 0.634 18 I N -0.909 119.773 120.570 0.186 0.000 2.857 18 I HA 0.439 4.607 4.170 -0.004 0.000 0.304 18 I C -0.744 175.442 176.117 0.114 0.000 1.643 18 I CA 0.589 62.000 61.300 0.186 0.000 0.942 18 I CB 1.916 40.017 38.000 0.169 0.000 1.368 18 I HN 0.417 nan 8.210 nan 0.000 0.583 19 S N 2.985 118.745 115.700 0.100 0.000 2.611 19 S HA 0.659 5.126 4.470 -0.004 0.000 0.268 19 S C -2.804 171.830 174.600 0.055 0.000 1.156 19 S CA -0.903 57.336 58.200 0.065 0.000 0.817 19 S CB 1.756 64.990 63.200 0.057 0.000 1.122 19 S HN 0.361 nan 8.310 nan 0.000 0.466 20 P HA -0.052 nan 4.420 nan 0.000 0.215 20 P C 1.490 178.809 177.300 0.032 0.000 1.157 20 P CA 1.371 64.490 63.100 0.031 0.000 0.863 20 P CB 0.042 31.756 31.700 0.022 0.000 0.787 21 E N -0.107 120.112 120.200 0.032 0.000 2.097 21 E HA -0.180 4.168 4.350 -0.004 0.000 0.196 21 E C 1.636 178.260 176.600 0.040 0.000 1.000 21 E CA 1.395 57.813 56.400 0.030 0.000 0.804 21 E CB -0.361 29.355 29.700 0.026 0.000 0.740 21 E HN -0.036 nan 8.360 nan 0.000 0.454 22 V N 0.436 120.385 119.914 0.058 0.000 2.970 22 V HA -0.158 3.960 4.120 -0.004 0.000 0.260 22 V C 2.205 178.335 176.094 0.059 0.000 1.100 22 V CA 0.886 63.234 62.300 0.081 0.000 1.122 22 V CB 0.286 32.193 31.823 0.141 0.000 0.721 22 V HN 0.203 nan 8.190 nan 0.000 0.483 23 V N -0.218 119.721 119.914 0.042 0.000 2.323 23 V HA -0.212 3.905 4.120 -0.004 0.000 0.244 23 V C 2.409 178.511 176.094 0.014 0.000 1.041 23 V CA 1.762 64.072 62.300 0.016 0.000 1.025 23 V CB -0.569 31.265 31.823 0.018 0.000 0.656 23 V HN 0.510 nan 8.190 nan 0.000 0.451 24 K N 0.105 120.518 120.400 0.022 0.000 2.034 24 K HA -0.229 4.089 4.320 -0.004 0.000 0.214 24 K C 2.281 178.896 176.600 0.024 0.000 1.051 24 K CA 1.560 57.860 56.287 0.022 0.000 0.931 24 K CB -0.249 32.264 32.500 0.021 0.000 0.715 24 K HN 0.294 nan 8.250 nan 0.000 0.446 25 K N 0.940 121.356 120.400 0.026 0.000 2.057 25 K HA -0.097 4.221 4.320 -0.004 0.000 0.207 25 K C 2.212 178.828 176.600 0.026 0.000 1.049 25 K CA 1.174 57.478 56.287 0.029 0.000 0.931 25 K CB -0.472 32.048 32.500 0.033 0.000 0.714 25 K HN 0.193 nan 8.250 nan 0.000 0.440 26 L N 0.820 122.038 121.223 -0.009 0.000 2.083 26 L HA -0.176 4.162 4.340 -0.004 0.000 0.209 26 L C 2.445 179.363 176.870 0.079 0.000 1.083 26 L CA 0.761 55.560 54.840 -0.067 0.000 0.752 26 L CB -0.505 41.422 42.059 -0.220 0.000 0.899 26 L HN -0.104 nan 8.230 nan 0.000 0.433 27 V N 0.109 120.058 119.914 0.058 0.000 2.261 27 V HA -0.231 3.887 4.120 -0.004 0.000 0.246 27 V C 2.578 178.719 176.094 0.078 0.000 1.047 27 V CA 2.070 64.415 62.300 0.074 0.000 1.015 27 V CB -1.356 30.491 31.823 0.040 0.000 0.642 27 V HN 0.575 nan 8.190 nan 0.000 0.446 28 G N -0.474 108.361 108.800 0.059 0.000 2.527 28 G HA2 -0.188 3.770 3.960 -0.004 0.000 0.219 28 G HA3 -0.188 3.770 3.960 -0.004 0.000 0.219 28 G C 1.385 176.324 174.900 0.065 0.000 1.117 28 G CA 0.655 45.785 45.100 0.049 0.000 0.759 28 G HN 0.520 nan 8.290 nan 0.000 0.556 29 L N -0.396 120.898 121.223 0.119 0.000 2.567 29 L HA 0.301 4.639 4.340 -0.004 0.000 0.225 29 L C 1.840 178.775 176.870 0.108 0.000 1.119 29 L CA 0.448 55.382 54.840 0.157 0.000 0.871 29 L CB 0.186 42.416 42.059 0.284 0.000 1.036 29 L HN 0.322 nan 8.230 nan 0.000 0.459 30 G N -0.293 108.551 108.800 0.074 0.000 2.131 30 G HA2 -0.248 3.710 3.960 -0.004 0.000 0.201 30 G HA3 -0.248 3.710 3.960 -0.004 0.000 0.201 30 G C -0.155 174.652 174.900 -0.156 0.000 1.000 30 G CA -0.650 44.416 45.100 -0.058 0.000 0.680 30 G HN 0.110 nan 8.290 nan 0.000 0.514 31 F N 1.078 120.994 119.950 -0.057 0.000 2.422 31 F HA 0.554 5.078 4.527 -0.004 0.000 0.333 31 F C 0.785 176.544 175.800 -0.069 0.000 1.095 31 F CA -0.650 57.303 58.000 -0.079 0.000 1.038 31 F CB 1.309 40.236 39.000 -0.122 0.000 1.156 31 F HN 0.055 nan 8.300 nan 0.000 0.483 32 E N 2.483 122.748 120.200 0.108 0.000 2.115 32 E HA 0.403 4.751 4.350 -0.004 0.000 0.282 32 E C -1.198 175.438 176.600 0.059 0.000 0.987 32 E CA -0.605 55.826 56.400 0.052 0.000 0.797 32 E CB 1.601 31.309 29.700 0.013 0.000 1.086 32 E HN 0.246 nan 8.360 nan 0.000 0.397 33 V N 4.828 124.761 119.914 0.031 0.000 2.350 33 V HA 0.319 4.436 4.120 -0.004 0.000 0.276 33 V C -0.260 175.833 176.094 -0.001 0.000 1.028 33 V CA -0.748 61.550 62.300 -0.004 0.000 0.860 33 V CB 0.250 32.057 31.823 -0.027 0.000 0.990 33 V HN 0.510 nan 8.190 nan 0.000 0.453 34 I N 5.461 126.030 120.570 -0.003 0.000 2.404 34 I HA 0.574 4.741 4.170 -0.004 0.000 0.293 34 I C -0.039 176.084 176.117 0.010 0.000 0.992 34 I CA -0.262 61.042 61.300 0.006 0.000 1.149 34 I CB 1.911 39.916 38.000 0.009 0.000 1.315 34 I HN 0.323 nan 8.210 nan 0.000 0.446 35 V N 4.581 124.504 119.914 0.016 0.000 2.864 35 V HA 0.400 4.517 4.120 -0.004 0.000 0.314 35 V C 0.003 176.111 176.094 0.023 0.000 1.073 35 V CA -0.975 61.340 62.300 0.026 0.000 0.956 35 V CB 1.996 33.836 31.823 0.029 0.000 1.023 35 V HN 0.733 nan 8.190 nan 0.000 0.435 36 E N 2.443 122.659 120.200 0.027 0.000 2.316 36 E HA 0.105 4.452 4.350 -0.004 0.000 0.275 36 E C -0.013 176.598 176.600 0.018 0.000 1.029 36 E CA -0.425 55.988 56.400 0.021 0.000 0.871 36 E CB 0.758 30.471 29.700 0.022 0.000 1.022 36 E HN 0.672 nan 8.360 nan 0.000 0.418 37 Q N 3.443 123.252 119.800 0.014 0.000 2.262 37 Q HA -0.068 4.270 4.340 -0.004 0.000 0.298 37 Q C 0.456 176.463 176.000 0.010 0.000 1.083 37 Q CA 1.399 57.209 55.803 0.011 0.000 0.962 37 Q CB 0.271 29.015 28.738 0.009 0.000 1.104 37 Q HN 0.931 nan 8.270 nan 0.000 0.376 38 G N 3.245 112.051 108.800 0.010 0.000 2.159 38 G HA2 -0.361 3.597 3.960 -0.004 0.000 0.256 38 G HA3 -0.361 3.597 3.960 -0.004 0.000 0.256 38 G C 0.742 175.646 174.900 0.007 0.000 0.977 38 G CA 0.579 45.683 45.100 0.007 0.000 0.652 38 G HN 0.962 nan 8.290 nan 0.000 0.531 39 A N 0.035 122.861 122.820 0.011 0.000 2.015 39 A HA 0.414 4.731 4.320 -0.004 0.000 0.219 39 A C 2.379 179.968 177.584 0.009 0.000 1.163 39 A CA 2.218 54.262 52.037 0.012 0.000 0.646 39 A CB -0.348 18.665 19.000 0.022 0.000 0.806 39 A HN 1.623 nan 8.150 nan 0.000 0.448 40 G N -1.178 107.628 108.800 0.011 0.000 3.434 40 G HA2 0.317 4.275 3.960 -0.004 0.000 0.258 40 G HA3 0.317 4.275 3.960 -0.004 0.000 0.258 40 G C 0.897 175.798 174.900 0.002 0.000 1.128 40 G CA 0.527 45.632 45.100 0.009 0.000 0.792 40 G HN 0.189 nan 8.290 nan 0.000 0.539 41 V N 0.963 120.877 119.914 -0.000 0.000 2.515 41 V HA -0.052 4.065 4.120 -0.004 0.000 0.250 41 V C 2.849 178.938 176.094 -0.007 0.000 1.058 41 V CA 2.221 64.519 62.300 -0.003 0.000 1.064 41 V CB -0.217 31.605 31.823 -0.002 0.000 0.675 41 V HN 0.419 nan 8.190 nan 0.000 0.461 42 G N -0.907 107.887 108.800 -0.012 0.000 2.572 42 G HA2 0.074 4.032 3.960 -0.004 0.000 0.216 42 G HA3 0.074 4.032 3.960 -0.004 0.000 0.216 42 G C 1.249 176.138 174.900 -0.019 0.000 1.133 42 G CA 0.741 45.831 45.100 -0.018 0.000 0.791 42 G HN 0.600 nan 8.290 nan 0.000 0.538 43 A N -0.637 122.174 122.820 -0.014 0.000 2.465 43 A HA 0.573 4.891 4.320 -0.004 0.000 0.255 43 A C 1.512 179.092 177.584 -0.007 0.000 1.274 43 A CA 0.985 53.014 52.037 -0.013 0.000 0.920 43 A CB 0.037 19.031 19.000 -0.010 0.000 1.033 43 A HN 0.487 nan 8.150 nan 0.000 0.516 44 S N -1.384 114.313 115.700 -0.006 0.000 3.127 44 S HA -0.162 4.306 4.470 -0.004 0.000 0.281 44 S C 0.208 174.808 174.600 0.001 0.000 1.293 44 S CA 1.113 59.311 58.200 -0.003 0.000 1.156 44 S CB -1.838 61.359 63.200 -0.005 0.000 1.389 44 S HN 0.618 nan 8.310 nan 0.000 0.672 45 I N 3.307 123.880 120.570 0.004 0.000 2.308 45 I HA 0.158 4.326 4.170 -0.004 0.000 0.293 45 I C 1.175 177.298 176.117 0.010 0.000 1.078 45 I CA -0.053 61.253 61.300 0.010 0.000 1.292 45 I CB 0.586 38.596 38.000 0.017 0.000 1.423 45 I HN 0.269 nan 8.210 nan 0.000 0.493 46 T N 0.741 115.301 114.554 0.009 0.000 2.868 46 T HA 0.103 4.451 4.350 -0.004 0.000 0.292 46 T C 0.924 175.631 174.700 0.011 0.000 1.028 46 T CA -0.682 61.423 62.100 0.008 0.000 1.059 46 T CB 1.440 70.312 68.868 0.006 0.000 0.991 46 T HN 0.447 nan 8.240 nan 0.000 0.531 47 D N 0.931 121.337 120.400 0.010 0.000 2.117 47 D HA -0.116 4.522 4.640 -0.004 0.000 0.197 47 D C 1.689 177.995 176.300 0.010 0.000 0.987 47 D CA 1.190 55.197 54.000 0.011 0.000 0.829 47 D CB -0.201 40.605 40.800 0.009 0.000 0.961 47 D HN 0.637 nan 8.370 nan 0.000 0.460 48 D N 0.863 121.268 120.400 0.009 0.000 2.133 48 D HA -0.156 4.481 4.640 -0.004 0.000 0.195 48 D C 2.028 178.333 176.300 0.009 0.000 0.997 48 D CA 1.350 55.355 54.000 0.008 0.000 0.840 48 D CB -0.136 40.668 40.800 0.006 0.000 0.947 48 D HN 0.141 nan 8.370 nan 0.000 0.452 49 A N 0.449 123.275 122.820 0.010 0.000 1.902 49 A HA -0.139 4.179 4.320 -0.004 0.000 0.217 49 A C 2.228 179.820 177.584 0.014 0.000 1.181 49 A CA 0.954 52.998 52.037 0.011 0.000 0.623 49 A CB -0.561 18.446 19.000 0.011 0.000 0.818 49 A HN 0.136 nan 8.150 nan 0.000 0.443 50 L N 0.351 121.583 121.223 0.016 0.000 2.093 50 L HA -0.126 4.212 4.340 -0.004 0.000 0.208 50 L C 2.969 179.849 176.870 0.015 0.000 1.085 50 L CA 2.317 57.169 54.840 0.018 0.000 0.755 50 L CB -1.087 40.985 42.059 0.021 0.000 0.904 50 L HN 0.655 nan 8.230 nan 0.000 0.435 51 T N -3.233 111.329 114.554 0.013 0.000 2.708 51 T HA -0.175 4.172 4.350 -0.004 0.000 0.266 51 T C 2.002 176.708 174.700 0.011 0.000 1.037 51 T CA 1.003 63.109 62.100 0.011 0.000 1.146 51 T CB -0.773 68.101 68.868 0.009 0.000 0.865 51 T HN 0.223 nan 8.240 nan 0.000 0.435 52 A N 1.997 124.823 122.820 0.010 0.000 1.986 52 A HA 0.231 4.549 4.320 -0.004 0.000 0.220 52 A C 2.647 180.238 177.584 0.011 0.000 1.171 52 A CA 1.889 53.931 52.037 0.009 0.000 0.640 52 A CB -1.277 17.728 19.000 0.009 0.000 0.811 52 A HN 0.869 nan 8.150 nan 0.000 0.451 53 A N -2.325 120.503 122.820 0.013 0.000 2.235 53 A HA 0.402 4.720 4.320 -0.004 0.000 0.208 53 A C 1.841 179.434 177.584 0.015 0.000 1.172 53 A CA 1.285 53.331 52.037 0.015 0.000 0.786 53 A CB -0.722 18.289 19.000 0.018 0.000 0.804 53 A HN 1.848 nan 8.150 nan 0.000 0.479 54 G N -2.320 106.488 108.800 0.013 0.000 2.218 54 G HA2 0.121 4.078 3.960 -0.004 0.000 0.216 54 G HA3 0.121 4.078 3.960 -0.004 0.000 0.216 54 G C 0.574 175.482 174.900 0.013 0.000 0.994 54 G CA 0.279 45.387 45.100 0.013 0.000 0.637 54 G HN 1.448 nan 8.290 nan 0.000 0.505 55 A N -0.223 122.604 122.820 0.012 0.000 2.267 55 A HA 0.827 5.145 4.320 -0.004 0.000 0.271 55 A C 0.604 178.194 177.584 0.011 0.000 1.131 55 A CA 1.147 53.191 52.037 0.011 0.000 0.818 55 A CB 0.478 19.485 19.000 0.010 0.000 1.118 55 A HN 0.801 nan 8.150 nan 0.000 0.501 56 T N -0.055 114.504 114.554 0.010 0.000 2.924 56 T HA 0.595 4.943 4.350 -0.004 0.000 0.291 56 T C -0.464 174.243 174.700 0.011 0.000 1.045 56 T CA -0.115 61.990 62.100 0.009 0.000 1.015 56 T CB 1.031 69.904 68.868 0.008 0.000 1.103 56 T HN 0.414 nan 8.240 nan 0.000 0.496 57 I N 1.707 122.283 120.570 0.010 0.000 2.378 57 I HA 0.589 4.757 4.170 -0.004 0.000 0.291 57 I C 0.110 176.233 176.117 0.010 0.000 0.992 57 I CA -0.971 60.336 61.300 0.011 0.000 1.154 57 I CB 1.472 39.478 38.000 0.010 0.000 1.315 57 I HN 0.667 nan 8.210 nan 0.000 0.448 58 A N 4.198 127.025 122.820 0.012 0.000 2.305 58 A HA 0.497 4.814 4.320 -0.004 0.000 0.322 58 A C 0.853 178.444 177.584 0.011 0.000 1.187 58 A CA -0.388 51.656 52.037 0.011 0.000 0.825 58 A CB 1.077 20.085 19.000 0.013 0.000 1.164 58 A HN 0.766 nan 8.150 nan 0.000 0.498 59 S N 0.354 116.060 115.700 0.009 0.000 2.348 59 S HA -0.046 4.421 4.470 -0.004 0.000 0.221 59 S C 1.229 175.834 174.600 0.009 0.000 1.033 59 S CA 1.820 60.025 58.200 0.008 0.000 1.010 59 S CB -0.171 63.033 63.200 0.007 0.000 0.891 59 S HN 0.969 nan 8.310 nan 0.000 0.442 60 T N -0.690 113.870 114.554 0.010 0.000 2.942 60 T HA 0.661 5.009 4.350 -0.004 0.000 0.289 60 T C 0.982 175.690 174.700 0.013 0.000 1.044 60 T CA -0.229 61.877 62.100 0.011 0.000 1.023 60 T CB 1.497 70.371 68.868 0.010 0.000 1.123 60 T HN 0.044 nan 8.240 nan 0.000 0.512 61 A N 2.265 125.094 122.820 0.014 0.000 1.877 61 A HA 0.179 4.496 4.320 -0.004 0.000 0.216 61 A C 2.587 180.183 177.584 0.019 0.000 1.186 61 A CA 2.184 54.232 52.037 0.018 0.000 0.620 61 A CB -1.437 17.573 19.000 0.017 0.000 0.822 61 A HN 1.197 nan 8.150 nan 0.000 0.443 62 A N -1.043 121.786 122.820 0.016 0.000 1.940 62 A HA -0.260 4.058 4.320 -0.004 0.000 0.219 62 A C 2.147 179.741 177.584 0.015 0.000 1.176 62 A CA 1.994 54.041 52.037 0.015 0.000 0.631 62 A CB -0.537 18.471 19.000 0.012 0.000 0.814 62 A HN 0.639 nan 8.150 nan 0.000 0.446 63 Q N -1.060 118.748 119.800 0.014 0.000 2.230 63 Q HA 0.045 4.382 4.340 -0.004 0.000 0.202 63 Q C 2.160 178.169 176.000 0.015 0.000 0.963 63 Q CA 1.109 56.920 55.803 0.013 0.000 0.866 63 Q CB -0.297 28.447 28.738 0.011 0.000 0.931 63 Q HN 0.663 nan 8.270 nan 0.000 0.452 64 A N 0.043 122.874 122.820 0.018 0.000 1.898 64 A HA -0.127 4.190 4.320 -0.004 0.000 0.216 64 A C 1.609 179.207 177.584 0.023 0.000 1.181 64 A CA 1.051 53.101 52.037 0.020 0.000 0.620 64 A CB -0.252 18.763 19.000 0.025 0.000 0.819 64 A HN 0.355 nan 8.150 nan 0.000 0.442 65 L N 0.732 121.971 121.223 0.026 0.000 2.477 65 L HA -0.016 4.322 4.340 -0.004 0.000 0.220 65 L C 2.626 179.511 176.870 0.024 0.000 1.106 65 L CA 1.583 56.441 54.840 0.030 0.000 0.851 65 L CB -1.777 40.304 42.059 0.035 0.000 0.994 65 L HN 0.603 nan 8.230 nan 0.000 0.462 66 S N 1.240 116.952 115.700 0.019 0.000 2.406 66 S HA -0.333 4.135 4.470 -0.004 0.000 0.242 66 S C 1.358 175.966 174.600 0.015 0.000 1.079 66 S CA 1.778 59.988 58.200 0.016 0.000 1.133 66 S CB -0.570 62.637 63.200 0.012 0.000 1.005 66 S HN 0.654 nan 8.310 nan 0.000 0.443 67 Q N 0.914 120.723 119.800 0.014 0.000 2.155 67 Q HA 0.640 4.977 4.340 -0.004 0.000 0.273 67 Q C -0.391 175.617 176.000 0.014 0.000 0.857 67 Q CA 0.034 55.844 55.803 0.011 0.000 1.116 67 Q CB 1.183 29.924 28.738 0.006 0.000 1.209 67 Q HN 0.647 nan 8.270 nan 0.000 0.460 68 A N 0.651 123.483 122.820 0.021 0.000 2.354 68 A HA 0.119 4.437 4.320 -0.004 0.000 0.281 68 A C 0.349 177.954 177.584 0.034 0.000 1.174 68 A CA -0.251 51.802 52.037 0.027 0.000 0.828 68 A CB 0.339 19.358 19.000 0.031 0.000 1.099 68 A HN 0.226 nan 8.150 nan 0.000 0.516 69 D N 0.755 121.176 120.400 0.036 0.000 2.289 69 D HA 0.042 4.680 4.640 -0.004 0.000 0.207 69 D C 0.353 176.698 176.300 0.074 0.000 0.966 69 D CA 1.545 55.571 54.000 0.043 0.000 0.868 69 D CB 0.649 41.460 40.800 0.018 0.000 0.943 69 D HN 0.448 nan 8.370 nan 0.000 0.514 70 V N -0.015 119.942 119.914 0.072 0.000 2.817 70 V HA 0.395 4.513 4.120 -0.004 0.000 0.303 70 V C -1.467 174.635 176.094 0.013 0.000 1.151 70 V CA -0.648 61.692 62.300 0.066 0.000 0.929 70 V CB 2.310 34.165 31.823 0.054 0.000 1.030 70 V HN -0.272 nan 8.190 nan 0.000 0.427 71 V N 6.735 126.711 119.914 0.105 0.000 2.448 71 V HA 0.602 4.719 4.120 -0.004 0.000 0.295 71 V C -0.971 175.330 176.094 0.344 0.000 1.025 71 V CA -0.429 61.957 62.300 0.143 0.000 0.859 71 V CB 1.928 33.831 31.823 0.133 0.000 0.988 71 V HN 0.898 nan 8.190 nan 0.000 0.431 72 W N 4.363 125.706 121.300 0.071 0.000 2.478 72 W HA 0.727 5.384 4.660 -0.004 0.000 0.318 72 W C 0.066 176.640 176.519 0.091 0.000 1.062 72 W CA -1.297 56.103 57.345 0.090 0.000 1.210 72 W CB 1.438 30.943 29.460 0.075 0.000 1.325 72 W HN 0.410 nan 8.180 nan 0.000 0.496 73 K N 1.082 121.653 120.400 0.285 0.000 2.495 73 K HA 0.500 4.818 4.320 -0.004 0.000 0.268 73 K C 0.145 176.801 176.600 0.093 0.000 1.008 73 K CA -0.808 55.571 56.287 0.153 0.000 0.882 73 K CB 2.759 35.326 32.500 0.111 0.000 1.443 73 K HN 0.056 nan 8.250 nan 0.000 0.447 74 V N 0.208 120.066 119.914 -0.094 0.000 2.391 74 V HA -0.007 4.110 4.120 -0.004 0.000 0.237 74 V C 0.474 176.483 176.094 -0.142 0.000 1.046 74 V CA 0.976 63.025 62.300 -0.419 0.000 1.053 74 V CB 0.081 31.579 31.823 -0.542 0.000 0.704 74 V HN 0.613 nan 8.190 nan 0.000 0.475 75 Q N 0.050 119.801 119.800 -0.081 0.000 2.215 75 Q HA 0.409 4.747 4.340 -0.004 0.000 0.256 75 Q C 0.068 176.063 176.000 -0.009 0.000 0.972 75 Q CA -0.715 55.075 55.803 -0.023 0.000 0.889 75 Q CB 1.189 29.903 28.738 -0.039 0.000 1.281 75 Q HN 0.538 nan 8.270 nan 0.000 0.456 76 R N 1.469 121.949 120.500 -0.034 0.000 2.640 76 R HA 0.177 4.514 4.340 -0.004 0.000 0.270 76 R C -2.333 173.959 176.300 -0.013 0.000 1.024 76 R CA -1.168 54.916 56.100 -0.027 0.000 1.085 76 R CB -0.615 29.647 30.300 -0.063 0.000 0.963 76 R HN 0.256 nan 8.270 nan 0.000 0.426 77 P HA -0.049 nan 4.420 nan 0.000 0.266 77 P C -0.473 176.826 177.300 -0.003 0.000 1.195 77 P CA 0.310 63.415 63.100 0.008 0.000 0.768 77 P CB 0.556 32.268 31.700 0.019 0.000 0.838 78 M N 2.056 121.655 119.600 -0.002 0.000 2.194 78 M HA 0.125 4.603 4.480 -0.004 0.000 0.347 78 M C 0.947 177.245 176.300 -0.003 0.000 1.439 78 M CA -0.173 55.123 55.300 -0.006 0.000 1.131 78 M CB -0.128 32.470 32.600 -0.005 0.000 1.733 78 M HN 0.371 nan 8.290 nan 0.000 0.467 79 T N 0.519 115.070 114.554 -0.006 0.000 2.855 79 T HA 0.235 4.583 4.350 -0.004 0.000 0.314 79 T C 1.386 176.085 174.700 -0.002 0.000 1.077 79 T CA -0.210 61.888 62.100 -0.004 0.000 1.095 79 T CB 0.933 69.797 68.868 -0.007 0.000 0.987 79 T HN 0.718 nan 8.240 nan 0.000 0.546 80 A N 1.508 124.328 122.820 -0.001 0.000 1.958 80 A HA -0.198 4.120 4.320 -0.004 0.000 0.221 80 A C 2.163 179.746 177.584 -0.001 0.000 1.178 80 A CA 2.205 54.242 52.037 0.000 0.000 0.642 80 A CB -1.095 17.905 19.000 0.001 0.000 0.816 80 A HN 1.096 nan 8.150 nan 0.000 0.453 81 E N -0.126 120.073 120.200 -0.003 0.000 2.435 81 E HA -0.025 4.323 4.350 -0.004 0.000 0.195 81 E C 1.405 178.003 176.600 -0.004 0.000 1.029 81 E CA 0.986 57.383 56.400 -0.003 0.000 0.865 81 E CB -0.297 29.401 29.700 -0.004 0.000 0.833 81 E HN 0.678 nan 8.360 nan 0.000 0.510 82 E N 0.115 120.312 120.200 -0.005 0.000 2.427 82 E HA 0.039 4.386 4.350 -0.004 0.000 0.196 82 E C 0.776 177.373 176.600 -0.005 0.000 1.028 82 E CA 0.631 57.028 56.400 -0.006 0.000 0.864 82 E CB 0.178 29.873 29.700 -0.008 0.000 0.813 82 E HN 0.562 nan 8.360 nan 0.000 0.514 83 G N 0.877 109.675 108.800 -0.003 0.000 2.273 83 G HA2 -0.167 3.791 3.960 -0.004 0.000 0.162 83 G HA3 -0.167 3.791 3.960 -0.004 0.000 0.162 83 G C 0.243 175.143 174.900 -0.001 0.000 1.006 83 G CA 0.017 45.115 45.100 -0.002 0.000 0.704 83 G HN 0.176 nan 8.290 nan 0.000 0.487 84 T N 0.307 114.861 114.554 -0.000 0.000 4.349 84 T HA 0.287 4.635 4.350 -0.004 0.000 0.404 84 T C -2.162 172.540 174.700 0.003 0.000 0.993 84 T CA -0.148 61.954 62.100 0.002 0.000 1.025 84 T CB 0.950 69.819 68.868 0.002 0.000 1.219 84 T HN 0.061 nan 8.240 nan 0.000 0.451 85 D N 3.691 124.093 120.400 0.004 0.000 2.346 85 D HA 0.161 4.799 4.640 -0.004 0.000 0.267 85 D C 1.150 177.456 176.300 0.009 0.000 1.320 85 D CA 0.353 54.356 54.000 0.006 0.000 0.951 85 D CB 0.949 41.753 40.800 0.006 0.000 1.079 85 D HN 0.662 nan 8.370 nan 0.000 0.509 86 E N 1.568 121.775 120.200 0.010 0.000 2.166 86 E HA -0.040 4.308 4.350 -0.004 0.000 0.192 86 E C 2.012 178.624 176.600 0.020 0.000 0.967 86 E CA 0.223 56.633 56.400 0.015 0.000 0.840 86 E CB 0.431 30.140 29.700 0.016 0.000 0.795 86 E HN 0.282 nan 8.360 nan 0.000 0.470 87 V N 1.664 121.589 119.914 0.017 0.000 2.688 87 V HA -0.225 3.892 4.120 -0.004 0.000 0.256 87 V C 2.206 178.311 176.094 0.019 0.000 1.084 87 V CA 1.735 64.047 62.300 0.020 0.000 1.103 87 V CB -0.677 31.154 31.823 0.013 0.000 0.688 87 V HN 0.258 nan 8.190 nan 0.000 0.480 88 A N -0.537 122.292 122.820 0.016 0.000 2.123 88 A HA 0.124 4.442 4.320 -0.004 0.000 0.214 88 A C 2.086 179.680 177.584 0.017 0.000 1.152 88 A CA 0.837 52.883 52.037 0.014 0.000 0.728 88 A CB -0.182 18.824 19.000 0.011 0.000 0.814 88 A HN 0.532 nan 8.150 nan 0.000 0.464 89 L N -0.484 120.751 121.223 0.020 0.000 2.121 89 L HA 0.168 4.505 4.340 -0.004 0.000 0.200 89 L C 0.534 177.420 176.870 0.027 0.000 1.077 89 L CA 0.040 54.893 54.840 0.022 0.000 0.766 89 L CB -0.747 41.326 42.059 0.023 0.000 0.931 89 L HN 0.155 nan 8.230 nan 0.000 0.452 90 I N 2.696 123.286 120.570 0.034 0.000 3.192 90 I HA -0.191 3.976 4.170 -0.004 0.000 0.314 90 I C 0.924 177.063 176.117 0.036 0.000 1.243 90 I CA 0.453 61.778 61.300 0.042 0.000 1.404 90 I CB -0.300 37.731 38.000 0.052 0.000 1.374 90 I HN 0.222 nan 8.210 nan 0.000 0.522 91 K N 7.341 127.761 120.400 0.034 0.000 2.527 91 K HA -0.070 4.248 4.320 -0.004 0.000 0.278 91 K C 0.498 177.117 176.600 0.032 0.000 0.981 91 K CA -0.107 56.198 56.287 0.029 0.000 1.009 91 K CB 0.478 32.994 32.500 0.026 0.000 0.895 91 K HN 0.594 nan 8.250 nan 0.000 0.493 92 E N 2.244 122.459 120.200 0.026 0.000 2.437 92 E HA -0.049 4.298 4.350 -0.004 0.000 0.263 92 E C 0.728 177.346 176.600 0.029 0.000 1.030 92 E CA 1.056 57.471 56.400 0.025 0.000 0.934 92 E CB 0.185 29.897 29.700 0.019 0.000 0.943 92 E HN 0.839 nan 8.360 nan 0.000 0.444 93 G N 2.177 110.996 108.800 0.032 0.000 2.245 93 G HA2 -0.363 3.595 3.960 -0.004 0.000 0.264 93 G HA3 -0.363 3.595 3.960 -0.004 0.000 0.264 93 G C 0.401 175.331 174.900 0.050 0.000 0.985 93 G CA 0.456 45.578 45.100 0.036 0.000 0.625 93 G HN 0.875 nan 8.290 nan 0.000 0.536 94 A N -0.562 122.292 122.820 0.057 0.000 2.267 94 A HA 0.808 5.125 4.320 -0.004 0.000 0.271 94 A C 0.772 178.421 177.584 0.108 0.000 1.131 94 A CA 0.480 52.562 52.037 0.075 0.000 0.818 94 A CB 0.623 19.665 19.000 0.070 0.000 1.118 94 A HN 1.857 nan 8.150 nan 0.000 0.501 95 V N -1.289 118.711 119.914 0.143 0.000 2.513 95 V HA 0.744 4.861 4.120 -0.004 0.000 0.299 95 V C -0.361 175.876 176.094 0.239 0.000 1.035 95 V CA -0.888 61.541 62.300 0.215 0.000 0.889 95 V CB 1.262 33.245 31.823 0.267 0.000 0.988 95 V HN 0.900 nan 8.190 nan 0.000 0.440 96 L N 5.664 127.050 121.223 0.271 0.000 2.346 96 L HA 0.759 5.096 4.340 -0.004 0.000 0.274 96 L C -0.912 176.163 176.870 0.342 0.000 1.007 96 L CA -0.741 54.261 54.840 0.270 0.000 0.818 96 L CB 1.991 44.155 42.059 0.175 0.000 1.284 96 L HN 0.929 nan 8.230 nan 0.000 0.424 97 M N 5.830 125.636 119.600 0.344 0.000 2.267 97 M HA 0.565 5.042 4.480 -0.004 0.000 0.289 97 M C -0.786 175.595 176.300 0.134 0.000 1.043 97 M CA -0.392 55.053 55.300 0.242 0.000 0.928 97 M CB 2.061 34.799 32.600 0.229 0.000 1.613 97 M HN 0.897 nan 8.290 nan 0.000 0.450 98 C N -0.536 118.823 119.300 0.100 0.000 3.132 98 C HA 0.331 4.789 4.460 -0.004 0.000 0.336 98 C C -0.562 174.550 174.990 0.203 0.000 1.387 98 C CA -0.967 58.159 59.018 0.180 0.000 1.202 98 C CB 0.984 28.823 27.740 0.166 0.000 1.451 98 C HN 0.977 nan 8.230 nan 0.000 0.433 99 H N 1.372 120.535 119.070 0.155 0.000 2.768 99 H HA 0.417 4.971 4.556 -0.003 0.000 0.219 99 H C 0.986 176.337 175.328 0.038 0.000 1.898 99 H CA -0.467 55.637 56.048 0.093 0.000 1.313 99 H CB -0.222 29.611 29.762 0.119 0.000 1.701 99 H HN 0.612 nan 8.280 nan 0.000 0.534 100 L N 2.119 123.345 121.223 0.004 0.000 2.129 100 L HA -0.033 4.305 4.340 -0.004 0.000 0.212 100 L C 1.772 178.538 176.870 -0.173 0.000 1.087 100 L CA 1.963 56.764 54.840 -0.065 0.000 0.757 100 L CB -0.653 41.395 42.059 -0.018 0.000 0.896 100 L HN 0.838 nan 8.230 nan 0.000 0.434 101 G N -2.879 105.782 108.800 -0.232 0.000 2.212 101 G HA2 -0.230 3.727 3.960 -0.004 0.000 0.255 101 G HA3 -0.230 3.727 3.960 -0.004 0.000 0.255 101 G C 1.091 175.925 174.900 -0.110 0.000 1.062 101 G CA 0.708 45.654 45.100 -0.257 0.000 0.815 101 G HN 0.843 nan 8.290 nan 0.000 0.497 102 A N -0.108 122.674 122.820 -0.064 0.000 2.766 102 A HA -0.159 4.159 4.320 -0.004 0.000 0.234 102 A C 2.506 180.066 177.584 -0.039 0.000 1.284 102 A CA 2.962 54.974 52.037 -0.043 0.000 1.067 102 A CB -0.979 18.004 19.000 -0.028 0.000 0.598 102 A HN 1.341 nan 8.150 nan 0.000 0.486 103 L N -0.668 120.538 121.223 -0.028 0.000 2.244 103 L HA -0.339 3.999 4.340 -0.004 0.000 0.239 103 L C 2.795 179.648 176.870 -0.028 0.000 1.131 103 L CA 3.531 58.356 54.840 -0.024 0.000 0.854 103 L CB -1.668 40.380 42.059 -0.019 0.000 0.951 103 L HN 0.891 nan 8.230 nan 0.000 0.449 104 T N -4.322 110.212 114.554 -0.034 0.000 3.148 104 T HA 0.038 4.385 4.350 -0.004 0.000 0.253 104 T C 0.826 175.503 174.700 -0.038 0.000 1.134 104 T CA 0.363 62.443 62.100 -0.034 0.000 1.051 104 T CB -0.363 68.484 68.868 -0.034 0.000 0.959 104 T HN 0.292 nan 8.240 nan 0.000 0.525 105 N N 1.729 120.403 118.700 -0.044 0.000 2.886 105 N HA 0.268 5.006 4.740 -0.004 0.000 0.285 105 N C 0.745 176.235 175.510 -0.034 0.000 1.706 105 N CA -0.416 52.609 53.050 -0.042 0.000 0.904 105 N CB 1.032 39.485 38.487 -0.057 0.000 1.224 105 N HN 0.085 nan 8.380 nan 0.000 0.488 106 R N 1.734 122.218 120.500 -0.027 0.000 2.081 106 R HA -0.024 4.313 4.340 -0.004 0.000 0.235 106 R C -0.819 175.469 176.300 -0.020 0.000 1.131 106 R CA 1.365 57.452 56.100 -0.022 0.000 0.960 106 R CB -0.959 29.330 30.300 -0.018 0.000 0.856 106 R HN 0.346 nan 8.270 nan 0.000 0.436 107 P HA -0.131 nan 4.420 nan 0.000 0.213 107 P C 1.609 178.900 177.300 -0.015 0.000 1.170 107 P CA 0.957 64.047 63.100 -0.015 0.000 0.893 107 P CB -0.391 31.301 31.700 -0.014 0.000 0.784 108 V N 0.350 120.253 119.914 -0.018 0.000 2.527 108 V HA -0.195 3.922 4.120 -0.004 0.000 0.255 108 V C 2.472 178.557 176.094 -0.015 0.000 1.081 108 V CA 1.819 64.110 62.300 -0.016 0.000 1.092 108 V CB -0.971 30.839 31.823 -0.021 0.000 0.673 108 V HN -0.119 nan 8.190 nan 0.000 0.470 109 V N 1.210 121.112 119.914 -0.019 0.000 2.515 109 V HA -0.206 3.912 4.120 -0.004 0.000 0.250 109 V C 2.463 178.547 176.094 -0.017 0.000 1.058 109 V CA 2.222 64.509 62.300 -0.021 0.000 1.064 109 V CB -0.646 31.162 31.823 -0.026 0.000 0.675 109 V HN 0.901 nan 8.190 nan 0.000 0.461 110 E N 1.108 121.300 120.200 -0.014 0.000 2.170 110 E HA -0.026 4.322 4.350 -0.004 0.000 0.191 110 E C 2.153 178.749 176.600 -0.006 0.000 0.981 110 E CA 1.032 57.426 56.400 -0.010 0.000 0.830 110 E CB -0.395 29.300 29.700 -0.009 0.000 0.775 110 E HN 0.432 nan 8.360 nan 0.000 0.470 111 A N 1.802 124.619 122.820 -0.005 0.000 1.940 111 A HA -0.099 4.219 4.320 -0.004 0.000 0.219 111 A C 2.253 179.838 177.584 0.002 0.000 1.176 111 A CA 1.119 53.156 52.037 -0.001 0.000 0.631 111 A CB -0.626 18.373 19.000 -0.001 0.000 0.814 111 A HN 0.278 nan 8.150 nan 0.000 0.446 112 L N -1.178 120.045 121.223 0.001 0.000 2.131 112 L HA -0.084 4.254 4.340 -0.004 0.000 0.206 112 L C 2.586 179.457 176.870 0.003 0.000 1.087 112 L CA 1.478 56.322 54.840 0.006 0.000 0.767 112 L CB -0.552 41.510 42.059 0.005 0.000 0.917 112 L HN 0.304 nan 8.230 nan 0.000 0.441 113 T N -0.878 113.673 114.554 -0.004 0.000 2.962 113 T HA -0.136 4.211 4.350 -0.004 0.000 0.270 113 T C 1.807 176.506 174.700 -0.001 0.000 1.088 113 T CA 1.018 63.115 62.100 -0.006 0.000 1.127 113 T CB 0.005 68.867 68.868 -0.010 0.000 0.883 113 T HN 0.055 nan 8.240 nan 0.000 0.493 114 K N 0.690 121.090 120.400 0.001 0.000 2.262 114 K HA 0.217 4.534 4.320 -0.004 0.000 0.200 114 K C 1.931 178.535 176.600 0.006 0.000 1.049 114 K CA 0.414 56.703 56.287 0.003 0.000 0.979 114 K CB 0.135 32.636 32.500 0.002 0.000 0.773 114 K HN -0.050 nan 8.250 nan 0.000 0.474 115 R N 1.367 121.872 120.500 0.009 0.000 2.363 115 R HA 0.091 4.428 4.340 -0.004 0.000 0.236 115 R C -0.450 175.859 176.300 0.015 0.000 0.966 115 R CA 0.075 56.183 56.100 0.013 0.000 1.100 115 R CB 0.019 30.328 30.300 0.016 0.000 1.125 115 R HN 0.047 nan 8.270 nan 0.000 0.514 116 K N 0.488 120.895 120.400 0.013 0.000 3.148 116 K HA -0.190 4.128 4.320 -0.004 0.000 0.267 116 K C -0.278 176.335 176.600 0.022 0.000 0.996 116 K CA 0.803 57.099 56.287 0.015 0.000 0.737 116 K CB -1.862 30.647 32.500 0.015 0.000 1.308 116 K HN 0.322 nan 8.250 nan 0.000 0.470 117 I N 0.932 121.515 120.570 0.021 0.000 2.404 117 I HA 0.106 4.274 4.170 -0.004 0.000 0.293 117 I C 0.585 176.718 176.117 0.026 0.000 0.992 117 I CA -0.591 60.729 61.300 0.033 0.000 1.149 117 I CB 1.871 39.893 38.000 0.037 0.000 1.315 117 I HN -0.087 nan 8.210 nan 0.000 0.446 118 T N 5.958 120.541 114.554 0.048 0.000 2.728 118 T HA 0.563 4.910 4.350 -0.004 0.000 0.296 118 T C -0.031 174.699 174.700 0.050 0.000 0.940 118 T CA -0.439 61.678 62.100 0.028 0.000 1.013 118 T CB 0.874 69.798 68.868 0.093 0.000 0.912 118 T HN 0.660 nan 8.240 nan 0.000 0.484 119 A N 3.666 126.447 122.820 -0.065 0.000 2.350 119 A HA 0.762 5.080 4.320 -0.004 0.000 0.324 119 A C -1.472 175.995 177.584 -0.194 0.000 1.118 119 A CA -0.743 51.288 52.037 -0.010 0.000 0.783 119 A CB 0.924 19.928 19.000 0.007 0.000 1.236 119 A HN 0.788 nan 8.150 nan 0.000 0.457 120 Y N 0.908 121.249 120.300 0.067 0.000 2.328 120 Y HA 0.517 5.065 4.550 -0.003 0.000 0.336 120 Y C 0.643 176.507 175.900 -0.060 0.000 0.960 120 Y CA -0.340 57.770 58.100 0.017 0.000 1.134 120 Y CB 2.036 40.540 38.460 0.073 0.000 1.166 120 Y HN 0.784 nan 8.280 nan 0.000 0.464 121 A N 5.160 127.987 122.820 0.013 0.000 2.527 121 A HA 0.252 4.570 4.320 -0.004 0.000 0.313 121 A C 1.021 178.567 177.584 -0.063 0.000 1.410 121 A CA -0.494 51.539 52.037 -0.006 0.000 1.060 121 A CB -0.051 18.943 19.000 -0.009 0.000 1.137 121 A HN 0.861 nan 8.150 nan 0.000 0.542 122 M N 1.466 120.997 119.600 -0.115 0.000 2.435 122 M HA -0.132 4.346 4.480 -0.004 0.000 0.262 122 M C 1.894 178.107 176.300 -0.144 0.000 1.065 122 M CA 1.352 56.505 55.300 -0.245 0.000 1.076 122 M CB -0.772 31.638 32.600 -0.317 0.000 1.403 122 M HN 0.918 nan 8.290 nan 0.000 0.454 123 E N 0.486 120.684 120.200 -0.004 0.000 2.502 123 E HA -0.053 4.295 4.350 -0.004 0.000 0.194 123 E C 1.339 177.941 176.600 0.004 0.000 1.062 123 E CA 0.478 56.889 56.400 0.017 0.000 0.867 123 E CB -0.421 29.399 29.700 0.199 0.000 0.888 123 E HN 0.502 nan 8.360 nan 0.000 0.510 124 L N 0.523 121.737 121.223 -0.016 0.000 2.667 124 L HA 0.293 4.631 4.340 -0.004 0.000 0.232 124 L C 0.853 177.717 176.870 -0.009 0.000 1.138 124 L CA -0.651 54.187 54.840 -0.003 0.000 0.921 124 L CB -0.050 42.010 42.059 0.001 0.000 1.180 124 L HN 0.042 nan 8.230 nan 0.000 0.487 125 M N 2.923 122.496 119.600 -0.045 0.000 2.290 125 M HA 0.077 4.555 4.480 -0.004 0.000 0.356 125 M C -1.853 174.453 176.300 0.010 0.000 1.448 125 M CA -1.249 54.030 55.300 -0.036 0.000 0.993 125 M CB -0.059 32.492 32.600 -0.082 0.000 1.934 125 M HN -0.166 nan 8.290 nan 0.000 0.461 126 P HA -0.020 nan 4.420 nan 0.000 0.268 126 P C -0.761 176.561 177.300 0.036 0.000 1.208 126 P CA 0.192 63.319 63.100 0.044 0.000 0.777 126 P CB 0.340 32.071 31.700 0.051 0.000 0.875 127 R N 1.727 122.251 120.500 0.040 0.000 3.907 127 R HA 0.185 4.523 4.340 -0.004 0.000 0.241 127 R C 0.639 176.948 176.300 0.015 0.000 1.784 127 R CA -0.200 55.918 56.100 0.031 0.000 1.509 127 R CB -0.916 29.408 30.300 0.041 0.000 1.275 127 R HN 0.552 nan 8.270 nan 0.000 0.642 128 I N -3.117 117.464 120.570 0.018 0.000 2.472 128 I HA 0.147 4.315 4.170 -0.004 0.000 0.290 128 I C 1.449 177.572 176.117 0.010 0.000 1.016 128 I CA -0.188 61.120 61.300 0.013 0.000 1.348 128 I CB 1.767 39.780 38.000 0.021 0.000 1.417 128 I HN -0.131 nan 8.210 nan 0.000 0.521 129 S N 3.335 119.037 115.700 0.004 0.000 2.469 129 S HA -0.138 4.330 4.470 -0.004 0.000 0.238 129 S C 1.720 176.322 174.600 0.004 0.000 0.998 129 S CA 1.403 59.604 58.200 0.002 0.000 0.957 129 S CB -0.359 62.840 63.200 -0.002 0.000 0.764 129 S HN 0.857 nan 8.310 nan 0.000 0.514 130 R N -0.152 120.353 120.500 0.008 0.000 2.317 130 R HA 0.394 4.732 4.340 -0.004 0.000 0.208 130 R C 1.381 177.691 176.300 0.017 0.000 0.914 130 R CA 0.749 56.855 56.100 0.010 0.000 1.060 130 R CB -0.107 30.199 30.300 0.011 0.000 1.015 130 R HN 0.273 nan 8.270 nan 0.000 0.498 131 A N 0.814 123.646 122.820 0.019 0.000 2.390 131 A HA 0.126 4.444 4.320 -0.004 0.000 0.232 131 A C 1.548 179.133 177.584 0.003 0.000 1.233 131 A CA -0.357 51.695 52.037 0.025 0.000 0.907 131 A CB 0.145 19.168 19.000 0.037 0.000 0.967 131 A HN 0.310 nan 8.150 nan 0.000 0.512 132 Q N 0.562 120.361 119.800 -0.003 0.000 2.152 132 Q HA -0.189 4.149 4.340 -0.004 0.000 0.206 132 Q C 2.094 178.079 176.000 -0.024 0.000 0.985 132 Q CA 1.886 57.681 55.803 -0.013 0.000 0.863 132 Q CB -0.330 28.402 28.738 -0.009 0.000 0.904 132 Q HN 0.801 nan 8.270 nan 0.000 0.422 133 S N 0.112 115.801 115.700 -0.018 0.000 2.555 133 S HA -0.049 4.419 4.470 -0.004 0.000 0.230 133 S C 1.616 176.191 174.600 -0.043 0.000 0.978 133 S CA 0.790 58.974 58.200 -0.026 0.000 0.934 133 S CB -0.190 63.002 63.200 -0.014 0.000 0.766 133 S HN 0.489 nan 8.310 nan 0.000 0.533 134 M N -0.612 118.963 119.600 -0.042 0.000 2.347 134 M HA 0.435 4.913 4.480 -0.004 0.000 0.324 134 M C -0.392 175.826 176.300 -0.137 0.000 1.028 134 M CA -0.412 54.845 55.300 -0.072 0.000 0.988 134 M CB 0.288 32.904 32.600 0.028 0.000 1.528 134 M HN -0.099 nan 8.290 nan 0.000 0.550 135 D N 3.258 123.590 120.400 -0.112 0.000 2.352 135 D HA 0.194 4.832 4.640 -0.004 0.000 0.245 135 D C 1.125 177.329 176.300 -0.160 0.000 1.224 135 D CA -0.098 53.830 54.000 -0.120 0.000 0.879 135 D CB 1.088 41.849 40.800 -0.066 0.000 1.057 135 D HN 0.614 nan 8.370 nan 0.000 0.491 136 I N 1.347 121.781 120.570 -0.227 0.000 2.761 136 I HA -0.099 4.069 4.170 -0.004 0.000 0.261 136 I C 1.773 177.816 176.117 -0.125 0.000 1.198 136 I CA 0.168 61.328 61.300 -0.234 0.000 1.482 136 I CB 0.022 37.799 38.000 -0.372 0.000 1.100 136 I HN 0.258 nan 8.210 nan 0.000 0.445 137 L N 0.915 122.066 121.223 -0.121 0.000 2.017 137 L HA -0.151 4.187 4.340 -0.004 0.000 0.208 137 L C 2.806 179.648 176.870 -0.047 0.000 1.073 137 L CA 1.682 56.470 54.840 -0.088 0.000 0.745 137 L CB -0.639 41.382 42.059 -0.064 0.000 0.894 137 L HN 0.324 nan 8.230 nan 0.000 0.432 138 S N 0.031 115.706 115.700 -0.042 0.000 2.348 138 S HA -0.174 4.293 4.470 -0.004 0.000 0.221 138 S C 2.133 176.721 174.600 -0.019 0.000 1.033 138 S CA 1.590 59.777 58.200 -0.023 0.000 1.010 138 S CB -0.382 62.804 63.200 -0.023 0.000 0.891 138 S HN 0.601 nan 8.310 nan 0.000 0.442 139 S N 1.549 117.229 115.700 -0.033 0.000 2.419 139 S HA -0.146 4.322 4.470 -0.004 0.000 0.235 139 S C 1.709 176.312 174.600 0.005 0.000 1.019 139 S CA 0.847 59.035 58.200 -0.020 0.000 0.982 139 S CB -0.379 62.799 63.200 -0.037 0.000 0.789 139 S HN 0.377 nan 8.310 nan 0.000 0.490 140 Q N 1.168 120.973 119.800 0.009 0.000 2.259 140 Q HA 0.227 4.565 4.340 -0.004 0.000 0.201 140 Q C 2.510 178.521 176.000 0.018 0.000 0.938 140 Q CA 1.105 56.921 55.803 0.021 0.000 0.872 140 Q CB -0.839 27.911 28.738 0.020 0.000 0.971 140 Q HN 0.596 nan 8.270 nan 0.000 0.494 141 S N 2.318 118.024 115.700 0.010 0.000 2.359 141 S HA -0.199 4.268 4.470 -0.004 0.000 0.223 141 S C 1.812 176.433 174.600 0.035 0.000 1.039 141 S CA 1.637 59.849 58.200 0.021 0.000 1.042 141 S CB -0.436 62.774 63.200 0.017 0.000 0.915 141 S HN 0.438 nan 8.310 nan 0.000 0.439 142 N N 1.550 120.268 118.700 0.030 0.000 2.060 142 N HA -0.114 4.624 4.740 -0.004 0.000 0.195 142 N C 1.512 177.060 175.510 0.063 0.000 1.028 142 N CA 1.549 54.623 53.050 0.039 0.000 0.861 142 N CB -0.521 37.978 38.487 0.020 0.000 1.029 142 N HN 0.387 nan 8.380 nan 0.000 0.428 143 L N -0.580 120.675 121.223 0.054 0.000 2.141 143 L HA -0.007 4.330 4.340 -0.004 0.000 0.209 143 L C 2.419 179.364 176.870 0.126 0.000 1.094 143 L CA 0.971 55.862 54.840 0.085 0.000 0.763 143 L CB -0.625 41.462 42.059 0.047 0.000 0.908 143 L HN 0.254 nan 8.230 nan 0.000 0.437 144 A N 0.499 123.366 122.820 0.077 0.000 1.933 144 A HA -0.111 4.207 4.320 -0.004 0.000 0.218 144 A C 2.393 180.016 177.584 0.065 0.000 1.175 144 A CA 1.668 53.742 52.037 0.061 0.000 0.628 144 A CB -1.058 17.968 19.000 0.043 0.000 0.814 144 A HN 0.431 nan 8.150 nan 0.000 0.444 145 G N -1.733 107.115 108.800 0.079 0.000 2.408 145 G HA2 -0.205 3.752 3.960 -0.004 0.000 0.217 145 G HA3 -0.205 3.752 3.960 -0.004 0.000 0.217 145 G C 1.502 176.449 174.900 0.079 0.000 1.150 145 G CA 1.218 46.362 45.100 0.072 0.000 0.776 145 G HN 0.612 nan 8.290 nan 0.000 0.542 146 Y N 1.523 121.827 120.300 0.006 0.000 2.109 146 Y HA -0.057 4.491 4.550 -0.003 0.000 0.285 146 Y C 2.857 178.750 175.900 -0.011 0.000 1.131 146 Y CA 1.972 60.071 58.100 -0.002 0.000 1.121 146 Y CB -0.337 38.118 38.460 -0.009 0.000 0.987 146 Y HN 0.126 nan 8.280 nan 0.000 0.495 147 R N 1.134 121.582 120.500 -0.086 0.000 2.200 147 R HA -0.139 4.199 4.340 -0.004 0.000 0.234 147 R C 2.117 178.314 176.300 -0.170 0.000 1.127 147 R CA 1.312 57.301 56.100 -0.185 0.000 0.989 147 R CB -0.924 29.369 30.300 -0.012 0.000 0.869 147 R HN 0.534 nan 8.270 nan 0.000 0.459 148 A N -0.595 122.169 122.820 -0.094 0.000 1.873 148 A HA -0.085 4.233 4.320 -0.004 0.000 0.215 148 A C 2.244 179.791 177.584 -0.062 0.000 1.186 148 A CA 1.645 53.660 52.037 -0.038 0.000 0.616 148 A CB -0.658 18.346 19.000 0.005 0.000 0.823 148 A HN 0.168 nan 8.150 nan 0.000 0.442 149 V N 0.707 120.552 119.914 -0.115 0.000 2.343 149 V HA -0.240 3.877 4.120 -0.004 0.000 0.247 149 V C 2.454 178.405 176.094 -0.239 0.000 1.051 149 V CA 1.666 63.895 62.300 -0.118 0.000 1.036 149 V CB -0.689 31.056 31.823 -0.131 0.000 0.654 149 V HN 0.492 nan 8.190 nan 0.000 0.451 150 I N 0.240 120.597 120.570 -0.356 0.000 2.113 150 I HA -0.207 3.961 4.170 -0.004 0.000 0.238 150 I C 2.353 178.390 176.117 -0.134 0.000 1.070 150 I CA 1.773 62.877 61.300 -0.326 0.000 1.332 150 I CB -1.369 36.373 38.000 -0.431 0.000 1.044 150 I HN 0.340 nan 8.210 nan 0.000 0.402 151 D N 0.834 121.177 120.400 -0.095 0.000 2.182 151 D HA -0.128 4.510 4.640 -0.004 0.000 0.201 151 D C 2.214 178.586 176.300 0.120 0.000 0.986 151 D CA 1.508 55.524 54.000 0.027 0.000 0.847 151 D CB -0.319 40.506 40.800 0.043 0.000 0.942 151 D HN 0.418 nan 8.370 nan 0.000 0.467 152 G N 0.818 109.660 108.800 0.070 0.000 2.404 152 G HA2 -0.145 3.812 3.960 -0.004 0.000 0.215 152 G HA3 -0.145 3.812 3.960 -0.004 0.000 0.215 152 G C 1.742 176.763 174.900 0.201 0.000 1.174 152 G CA 1.078 46.253 45.100 0.125 0.000 0.780 152 G HN 0.374 nan 8.290 nan 0.000 0.537 153 A N -0.245 122.617 122.820 0.070 0.000 1.972 153 A HA -0.041 4.276 4.320 -0.004 0.000 0.219 153 A C 2.183 179.867 177.584 0.165 0.000 1.169 153 A CA 1.679 53.739 52.037 0.039 0.000 0.635 153 A CB -0.601 18.150 19.000 -0.415 0.000 0.810 153 A HN 0.458 nan 8.150 nan 0.000 0.446 154 Y N 0.639 120.954 120.300 0.025 0.000 2.133 154 Y HA -0.146 4.402 4.550 -0.004 0.000 0.287 154 Y C 2.287 178.243 175.900 0.093 0.000 1.134 154 Y CA 2.083 60.207 58.100 0.040 0.000 1.133 154 Y CB 0.021 38.490 38.460 0.016 0.000 0.987 154 Y HN 0.310 nan 8.280 nan 0.000 0.502 155 E N -0.370 119.968 120.200 0.231 0.000 2.274 155 E HA -0.120 4.227 4.350 -0.004 0.000 0.194 155 E C 0.059 176.772 176.600 0.187 0.000 0.996 155 E CA 0.226 56.723 56.400 0.162 0.000 0.840 155 E CB -0.495 29.325 29.700 0.201 0.000 0.772 155 E HN 0.209 nan 8.360 nan 0.000 0.491 156 F N 1.256 121.234 119.950 0.046 0.000 2.484 156 F HA 0.241 4.766 4.527 -0.004 0.000 0.360 156 F C 1.116 176.922 175.800 0.011 0.000 1.101 156 F CA -0.956 57.078 58.000 0.057 0.000 1.251 156 F CB 0.996 40.089 39.000 0.154 0.000 1.132 156 F HN -0.164 nan 8.300 nan 0.000 0.570 157 A N 6.843 129.540 122.820 -0.205 0.000 2.251 157 A HA 0.221 4.539 4.320 -0.004 0.000 0.209 157 A C 1.026 178.290 177.584 -0.534 0.000 1.187 157 A CA 0.058 51.912 52.037 -0.305 0.000 0.823 157 A CB -0.215 18.684 19.000 -0.168 0.000 0.846 157 A HN 0.661 nan 8.150 nan 0.000 0.486 158 R N -1.165 118.637 120.500 -1.164 0.000 2.856 158 R HA 0.687 5.024 4.340 -0.004 0.000 0.258 158 R C -0.263 175.751 176.300 -0.476 0.000 1.066 158 R CA -0.232 55.352 56.100 -0.860 0.000 1.045 158 R CB 1.445 31.148 30.300 -0.996 0.000 1.178 158 R HN 0.203 nan 8.270 nan 0.000 0.499 159 A N 0.625 123.354 122.820 -0.150 0.000 2.302 159 A HA 0.307 4.625 4.320 -0.004 0.000 0.285 159 A C 0.245 177.991 177.584 0.270 0.000 1.105 159 A CA -0.325 51.756 52.037 0.074 0.000 0.816 159 A CB 0.206 19.230 19.000 0.041 0.000 1.067 159 A HN 0.672 nan 8.150 nan 0.000 0.489 160 F N 1.183 121.196 119.950 0.104 0.000 2.128 160 F HA 0.076 4.600 4.527 -0.005 0.000 0.295 160 F C -1.068 174.783 175.800 0.084 0.000 1.100 160 F CA 0.751 58.832 58.000 0.135 0.000 1.260 160 F CB -0.503 38.560 39.000 0.104 0.000 1.009 160 F HN 0.335 nan 8.300 nan 0.000 0.476 161 P HA 0.092 nan 4.420 nan 0.000 0.281 161 P C -0.489 176.856 177.300 0.075 0.000 1.249 161 P CA -0.388 62.790 63.100 0.130 0.000 0.810 161 P CB 1.123 32.895 31.700 0.119 0.000 1.008 162 M N 3.137 122.767 119.600 0.050 0.000 2.233 162 M HA 0.358 4.835 4.480 -0.004 0.000 0.350 162 M C -0.936 175.382 176.300 0.030 0.000 1.176 162 M CA 0.526 55.844 55.300 0.031 0.000 1.150 162 M CB 0.010 32.622 32.600 0.020 0.000 1.530 162 M HN 0.267 nan 8.290 nan 0.000 0.459 163 M N 5.984 125.596 119.600 0.021 0.000 2.206 163 M HA 0.358 4.836 4.480 -0.004 0.000 0.272 163 M C -1.545 174.761 176.300 0.011 0.000 1.012 163 M CA -0.243 55.068 55.300 0.018 0.000 0.986 163 M CB 2.244 34.855 32.600 0.018 0.000 1.740 163 M HN 0.712 nan 8.290 nan 0.000 0.472 164 M N 3.181 122.787 119.600 0.010 0.000 2.105 164 M HA 0.361 4.839 4.480 -0.004 0.000 0.350 164 M C 0.212 176.515 176.300 0.005 0.000 1.308 164 M CA -0.072 55.232 55.300 0.006 0.000 1.108 164 M CB 0.987 33.590 32.600 0.006 0.000 1.622 164 M HN 0.700 nan 8.290 nan 0.000 0.468 165 T N -0.215 114.341 114.554 0.003 0.000 2.930 165 T HA 0.666 5.013 4.350 -0.004 0.000 0.290 165 T C 0.857 175.557 174.700 0.000 0.000 1.052 165 T CA -0.668 61.433 62.100 0.001 0.000 1.017 165 T CB 1.744 70.612 68.868 -0.000 0.000 1.137 165 T HN 0.603 nan 8.240 nan 0.000 0.511 166 A N 0.507 123.327 122.820 -0.000 0.000 2.178 166 A HA 0.366 4.684 4.320 -0.004 0.000 0.218 166 A C 2.076 179.659 177.584 -0.002 0.000 1.157 166 A CA 1.297 53.334 52.037 -0.001 0.000 0.689 166 A CB -1.075 17.924 19.000 -0.001 0.000 0.787 166 A HN 1.320 nan 8.150 nan 0.000 0.465 167 A N -1.522 121.296 122.820 -0.003 0.000 2.465 167 A HA 0.540 4.857 4.320 -0.004 0.000 0.255 167 A C 1.022 178.603 177.584 -0.005 0.000 1.274 167 A CA 0.834 52.868 52.037 -0.005 0.000 0.920 167 A CB -0.612 18.384 19.000 -0.006 0.000 1.033 167 A HN 1.963 nan 8.150 nan 0.000 0.516 168 G N -1.649 107.149 108.800 -0.004 0.000 2.423 168 G HA2 0.175 4.132 3.960 -0.004 0.000 0.684 168 G HA3 0.175 4.132 3.960 -0.004 0.000 0.684 168 G C -0.579 174.319 174.900 -0.003 0.000 1.309 168 G CA -0.426 44.672 45.100 -0.004 0.000 0.950 168 G HN 0.439 nan 8.290 nan 0.000 0.587 169 T N 0.344 114.896 114.554 -0.003 0.000 2.749 169 T HA 0.525 4.873 4.350 -0.004 0.000 0.287 169 T C 0.457 175.156 174.700 -0.003 0.000 0.970 169 T CA 0.299 62.398 62.100 -0.001 0.000 0.980 169 T CB 1.455 70.323 68.868 0.000 0.000 0.924 169 T HN 1.769 nan 8.240 nan 0.000 0.456 170 V N 6.939 126.852 119.914 -0.001 0.000 2.353 170 V HA 0.447 4.564 4.120 -0.004 0.000 0.264 170 V C -2.241 173.856 176.094 0.004 0.000 1.049 170 V CA -2.286 60.012 62.300 -0.003 0.000 0.896 170 V CB 0.498 32.318 31.823 -0.006 0.000 1.025 170 V HN 0.610 nan 8.190 nan 0.000 0.475 171 P HA 0.280 nan 4.420 nan 0.000 0.270 171 P C -2.736 174.571 177.300 0.011 0.000 1.223 171 P CA -1.251 61.852 63.100 0.006 0.000 0.785 171 P CB 0.235 31.937 31.700 0.003 0.000 0.923 172 P HA 0.158 nan 4.420 nan 0.000 0.278 172 P C -0.326 176.951 177.300 -0.039 0.000 1.238 172 P CA -0.191 62.905 63.100 -0.007 0.000 0.794 172 P CB 0.557 32.249 31.700 -0.013 0.000 0.955 173 A N 4.542 127.308 122.820 -0.089 0.000 2.466 173 A HA 0.197 4.514 4.320 -0.004 0.000 0.238 173 A C 0.362 177.791 177.584 -0.258 0.000 1.074 173 A CA -0.177 51.748 52.037 -0.187 0.000 0.774 173 A CB -0.132 18.561 19.000 -0.513 0.000 1.015 173 A HN 0.507 nan 8.150 nan 0.000 0.498 174 R N 1.207 121.561 120.500 -0.244 0.000 2.288 174 R HA 0.493 4.831 4.340 -0.004 0.000 0.326 174 R C -1.350 174.789 176.300 -0.268 0.000 0.959 174 R CA -0.492 55.484 56.100 -0.207 0.000 0.834 174 R CB 1.608 31.826 30.300 -0.136 0.000 1.157 174 R HN 0.448 nan 8.270 nan 0.000 0.470 175 V N 4.581 124.343 119.914 -0.253 0.000 2.630 175 V HA 0.465 4.583 4.120 -0.004 0.000 0.305 175 V C -0.194 175.779 176.094 -0.203 0.000 1.046 175 V CA -0.856 61.302 62.300 -0.237 0.000 0.934 175 V CB 2.100 33.810 31.823 -0.189 0.000 1.003 175 V HN 0.591 nan 8.190 nan 0.000 0.451 176 L N 4.561 125.640 121.223 -0.240 0.000 2.409 176 L HA 0.699 5.037 4.340 -0.004 0.000 0.272 176 L C -1.352 175.283 176.870 -0.391 0.000 0.980 176 L CA -0.576 54.062 54.840 -0.337 0.000 0.826 176 L CB 1.971 43.770 42.059 -0.432 0.000 1.268 176 L HN 0.525 nan 8.230 nan 0.000 0.407 177 V N 5.448 125.156 119.914 -0.343 0.000 2.378 177 V HA 0.463 4.580 4.120 -0.004 0.000 0.288 177 V C -0.928 175.025 176.094 -0.235 0.000 1.016 177 V CA -0.298 61.861 62.300 -0.235 0.000 0.840 177 V CB 1.513 33.294 31.823 -0.070 0.000 0.994 177 V HN 0.544 nan 8.190 nan 0.000 0.431 178 F N 5.424 125.375 119.950 0.001 0.000 2.413 178 F HA 0.724 5.249 4.527 -0.004 0.000 0.359 178 F C 0.971 176.792 175.800 0.035 0.000 1.122 178 F CA 0.024 58.028 58.000 0.008 0.000 1.160 178 F CB 1.100 40.097 39.000 -0.005 0.000 1.146 178 F HN 0.839 nan 8.300 nan 0.000 0.514 179 G N 2.449 111.390 108.800 0.235 0.000 3.238 179 G HA2 -0.001 3.957 3.960 -0.004 0.000 0.684 179 G HA3 -0.001 3.957 3.960 -0.004 0.000 0.684 179 G C -0.951 174.032 174.900 0.138 0.000 1.156 179 G CA -1.017 44.188 45.100 0.175 0.000 1.048 179 G HN 0.576 nan 8.290 nan 0.000 0.462 180 V N 2.997 123.000 119.914 0.149 0.000 2.584 180 V HA 0.613 4.730 4.120 -0.004 0.000 0.319 180 V C 1.492 177.642 176.094 0.093 0.000 1.363 180 V CA 0.543 62.916 62.300 0.123 0.000 1.518 180 V CB -0.026 31.890 31.823 0.155 0.000 1.514 180 V HN 1.118 nan 8.190 nan 0.000 0.553 181 G N 0.422 109.271 108.800 0.083 0.000 2.714 181 G HA2 0.372 4.330 3.960 -0.004 0.000 0.197 181 G HA3 0.372 4.330 3.960 -0.004 0.000 0.197 181 G C 1.051 175.984 174.900 0.055 0.000 1.449 181 G CA 0.089 45.229 45.100 0.067 0.000 1.065 181 G HN 0.084 nan 8.290 nan 0.000 0.575 182 V N 1.214 121.156 119.914 0.046 0.000 2.220 182 V HA -0.166 3.952 4.120 -0.004 0.000 0.246 182 V C 3.420 179.541 176.094 0.045 0.000 1.049 182 V CA 2.725 65.048 62.300 0.039 0.000 1.003 182 V CB -1.210 30.630 31.823 0.029 0.000 0.634 182 V HN 0.737 nan 8.190 nan 0.000 0.444 183 A N 0.333 123.182 122.820 0.047 0.000 1.948 183 A HA -0.156 4.162 4.320 -0.004 0.000 0.220 183 A C 2.359 179.978 177.584 0.058 0.000 1.177 183 A CA 2.201 54.270 52.037 0.053 0.000 0.636 183 A CB -1.236 17.794 19.000 0.050 0.000 0.815 183 A HN 0.591 nan 8.150 nan 0.000 0.449 184 G N -0.611 108.225 108.800 0.061 0.000 2.403 184 G HA2 -0.051 3.907 3.960 -0.004 0.000 0.216 184 G HA3 -0.051 3.907 3.960 -0.004 0.000 0.216 184 G C 1.542 176.478 174.900 0.060 0.000 1.154 184 G CA 0.832 45.970 45.100 0.063 0.000 0.784 184 G HN 0.426 nan 8.290 nan 0.000 0.538 185 L N -0.180 121.078 121.223 0.059 0.000 2.046 185 L HA -0.104 4.234 4.340 -0.004 0.000 0.208 185 L C 2.927 179.830 176.870 0.056 0.000 1.077 185 L CA 1.363 56.235 54.840 0.053 0.000 0.747 185 L CB -0.251 41.835 42.059 0.044 0.000 0.896 185 L HN 0.239 nan 8.230 nan 0.000 0.432 186 Q N 0.112 119.948 119.800 0.061 0.000 2.172 186 Q HA -0.104 4.234 4.340 -0.004 0.000 0.200 186 Q C 2.115 178.167 176.000 0.086 0.000 0.964 186 Q CA 1.714 57.563 55.803 0.077 0.000 0.855 186 Q CB -0.169 28.620 28.738 0.086 0.000 0.918 186 Q HN 0.419 nan 8.270 nan 0.000 0.444 187 A N 0.131 122.993 122.820 0.070 0.000 1.933 187 A HA -0.109 4.209 4.320 -0.004 0.000 0.218 187 A C 2.079 179.700 177.584 0.061 0.000 1.175 187 A CA 1.333 53.404 52.037 0.058 0.000 0.628 187 A CB -0.619 18.408 19.000 0.045 0.000 0.814 187 A HN 0.464 nan 8.150 nan 0.000 0.444 188 I N -0.480 120.124 120.570 0.056 0.000 2.252 188 I HA -0.240 3.928 4.170 -0.004 0.000 0.245 188 I C 2.992 179.148 176.117 0.064 0.000 1.102 188 I CA 0.964 62.295 61.300 0.052 0.000 1.385 188 I CB -0.423 37.606 38.000 0.048 0.000 1.064 188 I HN 0.366 nan 8.210 nan 0.000 0.414 189 A N 0.674 123.535 122.820 0.068 0.000 1.858 189 A HA -0.205 4.113 4.320 -0.004 0.000 0.216 189 A C 2.384 180.022 177.584 0.089 0.000 1.190 189 A CA 2.544 54.623 52.037 0.071 0.000 0.617 189 A CB -1.175 17.865 19.000 0.067 0.000 0.827 189 A HN 0.370 nan 8.150 nan 0.000 0.443 190 T N 0.320 114.939 114.554 0.107 0.000 2.788 190 T HA 0.009 4.357 4.350 -0.004 0.000 0.268 190 T C 2.150 176.913 174.700 0.105 0.000 1.044 190 T CA 1.474 63.645 62.100 0.118 0.000 1.139 190 T CB -0.405 68.543 68.868 0.132 0.000 0.867 190 T HN 0.592 nan 8.240 nan 0.000 0.454 191 A N 1.585 124.482 122.820 0.128 0.000 1.898 191 A HA -0.059 4.259 4.320 -0.004 0.000 0.216 191 A C 2.306 180.004 177.584 0.189 0.000 1.181 191 A CA 1.148 53.320 52.037 0.225 0.000 0.620 191 A CB -0.342 18.767 19.000 0.181 0.000 0.819 191 A HN 0.170 nan 8.150 nan 0.000 0.442 192 K N -0.143 120.325 120.400 0.114 0.000 2.209 192 K HA -0.064 4.253 4.320 -0.004 0.000 0.204 192 K C 2.171 178.828 176.600 0.095 0.000 1.048 192 K CA 0.979 57.319 56.287 0.088 0.000 0.940 192 K CB -0.245 32.292 32.500 0.062 0.000 0.729 192 K HN 0.491 nan 8.250 nan 0.000 0.451 193 R N 0.124 120.684 120.500 0.100 0.000 2.073 193 R HA -0.020 4.317 4.340 -0.004 0.000 0.234 193 R C 2.227 178.588 176.300 0.102 0.000 1.134 193 R CA 0.968 57.121 56.100 0.088 0.000 0.952 193 R CB -0.261 30.089 30.300 0.084 0.000 0.850 193 R HN 0.107 nan 8.270 nan 0.000 0.433 194 L N -0.020 121.287 121.223 0.139 0.000 2.622 194 L HA 0.039 4.377 4.340 -0.004 0.000 0.233 194 L C 0.962 177.969 176.870 0.229 0.000 1.156 194 L CA 0.610 55.554 54.840 0.173 0.000 0.866 194 L CB 0.023 42.173 42.059 0.151 0.000 0.980 194 L HN 0.568 nan 8.230 nan 0.000 0.448 195 G N -0.510 108.393 108.800 0.172 0.000 2.132 195 G HA2 -0.225 3.733 3.960 -0.004 0.000 0.234 195 G HA3 -0.225 3.733 3.960 -0.004 0.000 0.234 195 G C 0.274 175.225 174.900 0.085 0.000 0.989 195 G CA -0.038 45.133 45.100 0.119 0.000 0.676 195 G HN 0.497 nan 8.290 nan 0.000 0.522 196 A N -0.433 122.439 122.820 0.086 0.000 2.302 196 A HA 0.773 5.091 4.320 -0.004 0.000 0.285 196 A C 0.606 178.165 177.584 -0.041 0.000 1.105 196 A CA 0.012 52.016 52.037 -0.056 0.000 0.816 196 A CB 1.174 20.037 19.000 -0.229 0.000 1.067 196 A HN 1.176 nan 8.150 nan 0.000 0.489 197 V N 2.340 122.210 119.914 -0.073 0.000 2.488 197 V HA 0.295 4.413 4.120 -0.004 0.000 0.277 197 V C 0.065 176.114 176.094 -0.074 0.000 1.046 197 V CA -0.184 62.084 62.300 -0.053 0.000 0.986 197 V CB 0.810 32.601 31.823 -0.054 0.000 0.989 197 V HN 0.556 nan 8.190 nan 0.000 0.475 198 V N 6.251 126.137 119.914 -0.046 0.000 2.483 198 V HA 0.577 4.694 4.120 -0.004 0.000 0.295 198 V C -0.061 175.999 176.094 -0.058 0.000 1.035 198 V CA -0.602 61.665 62.300 -0.055 0.000 0.896 198 V CB 1.655 33.468 31.823 -0.018 0.000 0.986 198 V HN 0.814 nan 8.190 nan 0.000 0.447 199 M N 3.514 123.055 119.600 -0.099 0.000 2.465 199 M HA 0.863 5.341 4.480 -0.004 0.000 0.316 199 M C -0.417 175.793 176.300 -0.151 0.000 1.121 199 M CA -0.181 55.047 55.300 -0.119 0.000 0.934 199 M CB 1.942 34.443 32.600 -0.164 0.000 1.692 199 M HN 0.920 nan 8.290 nan 0.000 0.444 200 A N 1.447 124.192 122.820 -0.125 0.000 2.594 200 A HA 0.935 5.253 4.320 -0.004 0.000 0.291 200 A C -1.117 176.334 177.584 -0.222 0.000 1.105 200 A CA -0.582 51.387 52.037 -0.114 0.000 0.694 200 A CB 1.846 20.876 19.000 0.050 0.000 1.291 200 A HN 0.685 nan 8.150 nan 0.000 0.410 201 T N -0.213 114.262 114.554 -0.131 0.000 2.957 201 T HA 0.581 4.929 4.350 -0.004 0.000 0.336 201 T C -2.472 172.325 174.700 0.161 0.000 1.462 201 T CA -0.364 61.596 62.100 -0.234 0.000 1.073 201 T CB 1.696 70.451 68.868 -0.188 0.000 1.319 201 T HN 0.884 nan 8.240 nan 0.000 0.485 202 D N 1.049 121.633 120.400 0.306 0.000 2.623 202 D HA 0.319 4.957 4.640 -0.004 0.000 0.241 202 D C 1.380 177.883 176.300 0.340 0.000 1.241 202 D CA -0.205 53.991 54.000 0.326 0.000 0.788 202 D CB 2.230 43.219 40.800 0.314 0.000 1.413 202 D HN 0.431 nan 8.370 nan 0.000 0.429 203 V N 0.780 120.839 119.914 0.241 0.000 2.407 203 V HA 0.199 4.317 4.120 -0.004 0.000 0.245 203 V C 1.103 177.258 176.094 0.101 0.000 1.041 203 V CA 0.613 63.001 62.300 0.146 0.000 1.040 203 V CB -0.578 31.254 31.823 0.016 0.000 0.671 203 V HN 0.371 nan 8.190 nan 0.000 0.455 204 R N 1.141 121.698 120.500 0.096 0.000 2.473 204 R HA 0.286 4.623 4.340 -0.004 0.000 0.315 204 R C 1.486 177.818 176.300 0.054 0.000 0.972 204 R CA 0.426 56.559 56.100 0.055 0.000 1.047 204 R CB 0.556 30.886 30.300 0.051 0.000 0.932 204 R HN 0.575 nan 8.270 nan 0.000 0.411 205 A N 3.647 126.478 122.820 0.019 0.000 2.015 205 A HA -0.135 4.183 4.320 -0.004 0.000 0.219 205 A C 1.977 179.506 177.584 -0.093 0.000 1.163 205 A CA 1.586 53.614 52.037 -0.015 0.000 0.646 205 A CB -0.151 18.845 19.000 -0.006 0.000 0.806 205 A HN 0.803 nan 8.150 nan 0.000 0.448 206 A N -1.149 121.631 122.820 -0.067 0.000 2.248 206 A HA 0.108 4.426 4.320 -0.004 0.000 0.210 206 A C 1.955 179.470 177.584 -0.115 0.000 1.174 206 A CA 1.622 53.610 52.037 -0.082 0.000 0.750 206 A CB -0.760 18.210 19.000 -0.049 0.000 0.780 206 A HN 0.402 nan 8.150 nan 0.000 0.478 207 T N -0.409 114.052 114.554 -0.154 0.000 2.755 207 T HA -0.067 4.280 4.350 -0.004 0.000 0.251 207 T C 1.949 176.405 174.700 -0.406 0.000 1.044 207 T CA 1.275 63.266 62.100 -0.182 0.000 1.154 207 T CB -0.183 68.654 68.868 -0.052 0.000 0.866 207 T HN 0.629 nan 8.240 nan 0.000 0.416 208 K N 0.911 120.734 120.400 -0.962 0.000 2.169 208 K HA -0.316 4.002 4.320 -0.004 0.000 0.213 208 K C 2.167 178.491 176.600 -0.460 0.000 1.050 208 K CA 1.942 57.465 56.287 -1.274 0.000 0.935 208 K CB -0.106 31.660 32.500 -1.224 0.000 0.722 208 K HN 0.186 nan 8.250 nan 0.000 0.468 209 E N 0.817 120.842 120.200 -0.292 0.000 2.017 209 E HA -0.218 4.130 4.350 -0.004 0.000 0.193 209 E C 2.061 178.600 176.600 -0.103 0.000 0.997 209 E CA 1.857 58.167 56.400 -0.149 0.000 0.804 209 E CB -0.210 29.425 29.700 -0.109 0.000 0.757 209 E HN 0.529 nan 8.360 nan 0.000 0.448 210 Q N -0.013 119.730 119.800 -0.095 0.000 2.112 210 Q HA -0.156 4.182 4.340 -0.004 0.000 0.206 210 Q C 2.407 178.394 176.000 -0.022 0.000 0.987 210 Q CA 1.828 57.603 55.803 -0.046 0.000 0.858 210 Q CB -0.235 28.484 28.738 -0.032 0.000 0.905 210 Q HN 0.136 nan 8.270 nan 0.000 0.420 211 V N 1.466 121.365 119.914 -0.025 0.000 2.255 211 V HA -0.286 3.832 4.120 -0.004 0.000 0.247 211 V C 1.964 178.080 176.094 0.037 0.000 1.051 211 V CA 2.192 64.518 62.300 0.043 0.000 1.018 211 V CB -0.556 31.355 31.823 0.146 0.000 0.641 211 V HN 0.389 nan 8.190 nan 0.000 0.445 212 E N 0.604 120.812 120.200 0.013 0.000 2.153 212 E HA -0.189 4.159 4.350 -0.004 0.000 0.194 212 E C 2.273 178.880 176.600 0.011 0.000 0.988 212 E CA 1.529 57.940 56.400 0.019 0.000 0.811 212 E CB -0.240 29.462 29.700 0.004 0.000 0.746 212 E HN 0.771 nan 8.360 nan 0.000 0.466 213 S N 0.486 116.186 115.700 0.001 0.000 2.461 213 S HA -0.020 4.448 4.470 -0.004 0.000 0.228 213 S C 1.937 176.544 174.600 0.012 0.000 1.005 213 S CA 0.403 58.604 58.200 0.003 0.000 0.942 213 S CB -0.144 63.053 63.200 -0.005 0.000 0.776 213 S HN 0.168 nan 8.310 nan 0.000 0.514 214 L N 0.550 121.784 121.223 0.018 0.000 2.341 214 L HA 0.305 4.643 4.340 -0.004 0.000 0.214 214 L C 1.967 178.854 176.870 0.028 0.000 1.115 214 L CA 0.717 55.572 54.840 0.025 0.000 0.820 214 L CB -0.249 41.829 42.059 0.032 0.000 0.944 214 L HN 0.651 nan 8.230 nan 0.000 0.452 215 G N -0.811 108.006 108.800 0.028 0.000 2.227 215 G HA2 -0.140 3.818 3.960 -0.004 0.000 0.168 215 G HA3 -0.140 3.818 3.960 -0.004 0.000 0.168 215 G C 0.332 175.249 174.900 0.029 0.000 1.006 215 G CA -0.396 44.720 45.100 0.027 0.000 0.684 215 G HN 0.449 nan 8.290 nan 0.000 0.489 216 G N -0.268 108.554 108.800 0.038 0.000 2.461 216 G HA2 0.607 4.564 3.960 -0.004 0.000 0.329 216 G HA3 0.607 4.564 3.960 -0.004 0.000 0.329 216 G C -0.410 174.526 174.900 0.061 0.000 1.170 216 G CA -0.270 44.855 45.100 0.040 0.000 0.935 216 G HN 0.372 nan 8.290 nan 0.000 0.492 217 K N 0.134 120.565 120.400 0.052 0.000 2.130 217 K HA 0.432 4.750 4.320 -0.004 0.000 0.268 217 K C -1.381 175.292 176.600 0.123 0.000 0.983 217 K CA -0.677 55.654 56.287 0.074 0.000 0.893 217 K CB 1.044 33.562 32.500 0.030 0.000 1.066 217 K HN 0.233 nan 8.250 nan 0.000 0.450 218 F N 5.243 125.191 119.950 -0.004 0.000 2.410 218 F HA 0.340 4.866 4.527 -0.001 0.000 0.349 218 F C -0.052 175.753 175.800 0.009 0.000 1.117 218 F CA -0.871 57.131 58.000 0.004 0.000 1.104 218 F CB 0.664 39.673 39.000 0.015 0.000 1.122 218 F HN 0.387 nan 8.300 nan 0.000 0.483 219 I N 6.368 126.564 120.570 -0.623 0.000 2.243 219 I HA 0.069 4.237 4.170 -0.004 0.000 0.297 219 I C 0.215 176.015 176.117 -0.529 0.000 1.161 219 I CA -0.116 60.925 61.300 -0.432 0.000 1.298 219 I CB -0.402 37.401 38.000 -0.329 0.000 1.475 219 I HN 0.520 nan 8.210 nan 0.000 0.561 220 T N 4.368 118.805 114.554 -0.194 0.000 2.926 220 T HA 0.171 4.518 4.350 -0.004 0.000 0.307 220 T C 0.490 175.205 174.700 0.024 0.000 1.059 220 T CA -0.081 62.040 62.100 0.035 0.000 1.122 220 T CB 2.434 71.408 68.868 0.176 0.000 0.972 220 T HN 0.421 nan 8.240 nan 0.000 0.545 221 V N 1.170 121.154 119.914 0.115 0.000 5.565 221 V HA 0.321 4.439 4.120 -0.004 0.000 0.103 221 V C -0.161 176.058 176.094 0.208 0.000 0.857 221 V CA 0.211 62.586 62.300 0.126 0.000 1.349 221 V CB 0.535 32.418 31.823 0.099 0.000 2.344 221 V HN 1.033 nan 8.190 nan 0.000 0.429 233 G N -0.940 107.587 108.800 -0.455 0.000 3.262 233 G HA2 0.504 4.462 3.960 -0.004 0.000 0.228 233 G HA3 0.504 4.462 3.960 -0.004 0.000 0.228 233 G C 0.956 175.687 174.900 -0.282 0.000 1.197 233 G CA 1.270 46.188 45.100 -0.304 0.000 0.819 233 G HN 2.274 nan 8.290 nan 0.000 0.531 234 G N -1.303 107.299 108.800 -0.331 0.000 3.288 234 G HA2 0.093 4.051 3.960 -0.004 0.000 0.219 234 G HA3 0.093 4.051 3.960 -0.004 0.000 0.219 234 G C -0.002 174.874 174.900 -0.041 0.000 0.944 234 G CA 0.199 45.212 45.100 -0.146 0.000 0.854 234 G HN 0.745 nan 8.290 nan 0.000 0.632 235 Y N -1.377 118.924 120.300 0.002 0.000 3.141 235 Y HA 0.912 5.459 4.550 -0.004 0.000 0.290 235 Y C 0.093 175.994 175.900 0.002 0.000 1.817 235 Y CA -1.453 56.650 58.100 0.005 0.000 1.067 235 Y CB 0.321 38.786 38.460 0.007 0.000 1.645 235 Y HN 0.783 nan 8.280 nan 0.000 0.470 236 A N 0.133 123.244 122.820 0.486 0.000 2.475 236 A HA 0.924 5.242 4.320 -0.004 0.000 0.281 236 A C -1.163 176.580 177.584 0.265 0.000 1.263 236 A CA -1.009 51.192 52.037 0.272 0.000 0.776 236 A CB 1.865 20.941 19.000 0.127 0.000 1.347 236 A HN 0.719 nan 8.150 nan 0.000 0.443 237 K N -0.650 119.827 120.400 0.128 0.000 2.137 237 K HA 0.501 4.819 4.320 -0.004 0.000 0.251 237 K C -1.126 175.496 176.600 0.037 0.000 1.048 237 K CA -0.808 55.526 56.287 0.079 0.000 0.873 237 K CB 0.704 33.254 32.500 0.083 0.000 1.442 237 K HN 0.638 nan 8.250 nan 0.000 0.467 238 E N 0.917 121.132 120.200 0.025 0.000 2.415 238 E HA -0.004 4.343 4.350 -0.004 0.000 0.262 238 E C 0.429 177.038 176.600 0.014 0.000 1.038 238 E CA 0.395 56.809 56.400 0.023 0.000 0.921 238 E CB 0.355 30.067 29.700 0.020 0.000 0.950 238 E HN 0.350 nan 8.360 nan 0.000 0.438 239 M N 1.093 120.713 119.600 0.033 0.000 2.461 239 M HA 0.232 4.710 4.480 -0.004 0.000 0.255 239 M C 0.375 176.711 176.300 0.060 0.000 1.137 239 M CA 0.672 55.976 55.300 0.006 0.000 1.086 239 M CB -0.404 32.204 32.600 0.012 0.000 1.356 239 M HN 0.648 nan 8.290 nan 0.000 0.487 240 G N 1.439 110.287 108.800 0.079 0.000 2.788 240 G HA2 -0.150 3.808 3.960 -0.004 0.000 0.686 240 G HA3 -0.150 3.808 3.960 -0.004 0.000 0.686 240 G C 0.198 175.157 174.900 0.098 0.000 1.147 240 G CA -0.005 45.139 45.100 0.073 0.000 0.755 240 G HN 0.299 nan 8.290 nan 0.000 0.634 241 E N 0.603 120.838 120.200 0.058 0.000 2.219 241 E HA -0.180 4.167 4.350 -0.004 0.000 0.198 241 E C 2.009 178.639 176.600 0.050 0.000 0.998 241 E CA 2.493 58.917 56.400 0.041 0.000 0.818 241 E CB -0.042 29.671 29.700 0.021 0.000 0.741 241 E HN 0.727 nan 8.360 nan 0.000 0.477 242 E N -0.821 119.422 120.200 0.072 0.000 2.058 242 E HA -0.186 4.162 4.350 -0.004 0.000 0.194 242 E C 1.695 178.366 176.600 0.118 0.000 0.997 242 E CA 1.490 57.938 56.400 0.079 0.000 0.801 242 E CB -0.590 29.160 29.700 0.084 0.000 0.746 242 E HN 0.411 nan 8.360 nan 0.000 0.450 243 F N 1.204 121.151 119.950 -0.004 0.000 2.074 243 F HA 0.018 4.543 4.527 -0.004 0.000 0.293 243 F C 2.459 178.251 175.800 -0.014 0.000 1.116 243 F CA 1.941 59.938 58.000 -0.004 0.000 1.212 243 F CB -0.619 38.382 39.000 0.002 0.000 0.998 243 F HN -0.051 nan 8.300 nan 0.000 0.471 244 R N 0.695 121.155 120.500 -0.067 0.000 2.140 244 R HA -0.255 4.082 4.340 -0.004 0.000 0.250 244 R C 2.165 178.329 176.300 -0.226 0.000 1.150 244 R CA 2.281 58.270 56.100 -0.184 0.000 0.966 244 R CB -0.315 29.951 30.300 -0.055 0.000 0.869 244 R HN 0.321 nan 8.270 nan 0.000 0.445 245 K N -0.022 120.292 120.400 -0.143 0.000 2.076 245 K HA -0.066 4.252 4.320 -0.004 0.000 0.204 245 K C 2.087 178.596 176.600 -0.152 0.000 1.051 245 K CA 1.346 57.562 56.287 -0.119 0.000 0.949 245 K CB 0.039 32.503 32.500 -0.060 0.000 0.726 245 K HN 0.208 nan 8.250 nan 0.000 0.443 246 K N 0.865 121.159 120.400 -0.175 0.000 2.283 246 K HA -0.156 4.161 4.320 -0.004 0.000 0.202 246 K C 2.159 178.590 176.600 -0.282 0.000 1.048 246 K CA 0.910 57.097 56.287 -0.166 0.000 0.948 246 K CB 0.077 32.531 32.500 -0.078 0.000 0.742 246 K HN 0.212 nan 8.250 nan 0.000 0.458 247 Q N 0.697 120.197 119.800 -0.499 0.000 1.969 247 Q HA -0.057 4.280 4.340 -0.004 0.000 0.198 247 Q C 1.699 177.544 176.000 -0.258 0.000 0.978 247 Q CA 1.284 56.774 55.803 -0.522 0.000 0.830 247 Q CB -0.110 28.188 28.738 -0.734 0.000 0.896 247 Q HN 0.306 nan 8.270 nan 0.000 0.431 248 A N 0.539 123.227 122.820 -0.219 0.000 2.292 248 A HA -0.165 4.152 4.320 -0.004 0.000 0.205 248 A C 1.271 178.801 177.584 -0.091 0.000 1.243 248 A CA 1.030 52.988 52.037 -0.132 0.000 0.783 248 A CB -0.466 18.460 19.000 -0.124 0.000 0.760 248 A HN 0.430 nan 8.150 nan 0.000 0.498 249 E N 0.550 120.688 120.200 -0.103 0.000 1.999 249 E HA 0.167 4.515 4.350 -0.004 0.000 0.198 249 E C 2.054 178.624 176.600 -0.050 0.000 0.960 249 E CA 1.321 57.679 56.400 -0.070 0.000 0.870 249 E CB -0.524 29.133 29.700 -0.072 0.000 0.827 249 E HN 0.328 nan 8.360 nan 0.000 0.511 250 A N 0.193 122.983 122.820 -0.050 0.000 2.172 250 A HA -0.057 4.261 4.320 -0.004 0.000 0.216 250 A C 2.361 179.924 177.584 -0.036 0.000 1.154 250 A CA 1.128 53.141 52.037 -0.040 0.000 0.701 250 A CB -0.576 18.399 19.000 -0.043 0.000 0.789 250 A HN 0.222 nan 8.150 nan 0.000 0.465 251 V N -0.367 119.531 119.914 -0.026 0.000 2.295 251 V HA -0.273 3.845 4.120 -0.004 0.000 0.246 251 V C 2.438 178.544 176.094 0.020 0.000 1.049 251 V CA 2.031 64.346 62.300 0.024 0.000 1.024 251 V CB -0.696 31.190 31.823 0.106 0.000 0.648 251 V HN 0.670 nan 8.190 nan 0.000 0.447 252 L N 0.323 121.548 121.223 0.004 0.000 1.978 252 L HA -0.307 4.031 4.340 -0.004 0.000 0.218 252 L C 2.557 179.422 176.870 -0.008 0.000 1.075 252 L CA 2.296 57.136 54.840 -0.000 0.000 0.767 252 L CB -0.584 41.467 42.059 -0.013 0.000 0.890 252 L HN 0.257 nan 8.230 nan 0.000 0.434 253 K N -0.876 119.514 120.400 -0.017 0.000 2.144 253 K HA -0.229 4.088 4.320 -0.004 0.000 0.209 253 K C 1.891 178.475 176.600 -0.028 0.000 1.047 253 K CA 1.862 58.136 56.287 -0.021 0.000 0.927 253 K CB -0.220 32.266 32.500 -0.024 0.000 0.716 253 K HN 0.430 nan 8.250 nan 0.000 0.454 254 E N 0.049 120.228 120.200 -0.036 0.000 2.307 254 E HA -0.023 4.325 4.350 -0.004 0.000 0.195 254 E C 1.809 178.376 176.600 -0.056 0.000 0.975 254 E CA 0.255 56.622 56.400 -0.055 0.000 0.878 254 E CB 0.061 29.711 29.700 -0.082 0.000 0.845 254 E HN 0.121 nan 8.360 nan 0.000 0.488 255 L N 1.373 122.582 121.223 -0.024 0.000 2.217 255 L HA -0.065 4.273 4.340 -0.004 0.000 0.211 255 L C 2.014 178.878 176.870 -0.010 0.000 1.107 255 L CA 1.107 55.944 54.840 -0.004 0.000 0.783 255 L CB -0.258 41.843 42.059 0.070 0.000 0.919 255 L HN -0.005 nan 8.230 nan 0.000 0.442 256 V N -4.344 115.564 119.914 -0.010 0.000 3.623 256 V HA 0.069 4.187 4.120 -0.004 0.000 0.271 256 V C 1.585 177.670 176.094 -0.016 0.000 1.248 256 V CA 0.737 63.032 62.300 -0.008 0.000 1.156 256 V CB -0.969 30.852 31.823 -0.004 0.000 0.870 256 V HN 0.399 nan 8.190 nan 0.000 0.453 257 K N -0.054 120.328 120.400 -0.030 0.000 2.402 257 K HA 0.259 4.577 4.320 -0.004 0.000 0.204 257 K C 0.436 177.002 176.600 -0.058 0.000 1.056 257 K CA -0.048 56.218 56.287 -0.036 0.000 1.069 257 K CB 0.870 33.347 32.500 -0.038 0.000 0.888 257 K HN 0.405 nan 8.250 nan 0.000 0.546 258 T N 1.694 116.205 114.554 -0.073 0.000 2.897 258 T HA 0.080 4.427 4.350 -0.004 0.000 0.294 258 T C 0.473 175.094 174.700 -0.132 0.000 1.004 258 T CA -0.002 62.028 62.100 -0.117 0.000 1.106 258 T CB 1.126 69.916 68.868 -0.129 0.000 0.949 258 T HN 0.061 nan 8.240 nan 0.000 0.520 259 D N 0.966 121.231 120.400 -0.226 0.000 2.463 259 D HA 0.151 4.789 4.640 -0.004 0.000 0.237 259 D C 0.197 176.197 176.300 -0.501 0.000 1.013 259 D CA 0.474 54.261 54.000 -0.354 0.000 0.910 259 D CB 0.713 41.233 40.800 -0.467 0.000 1.080 259 D HN 0.273 nan 8.370 nan 0.000 0.498 260 I N 1.209 121.523 120.570 -0.426 0.000 2.499 260 I HA 0.467 4.635 4.170 -0.004 0.000 0.288 260 I C -0.642 175.360 176.117 -0.191 0.000 1.048 260 I CA -1.067 60.046 61.300 -0.312 0.000 1.062 260 I CB 1.601 39.428 38.000 -0.290 0.000 1.238 260 I HN -0.238 nan 8.210 nan 0.000 0.426 261 A N 7.909 130.660 122.820 -0.115 0.000 2.335 261 A HA 0.836 5.154 4.320 -0.004 0.000 0.304 261 A C -0.699 176.879 177.584 -0.011 0.000 1.118 261 A CA -0.445 51.544 52.037 -0.080 0.000 0.757 261 A CB 0.905 19.902 19.000 -0.004 0.000 1.188 261 A HN 0.605 nan 8.150 nan 0.000 0.460 262 I N 2.910 123.470 120.570 -0.017 0.000 2.362 262 I HA 0.344 4.512 4.170 -0.004 0.000 0.289 262 I C 0.269 176.447 176.117 0.102 0.000 0.994 262 I CA -0.398 60.924 61.300 0.036 0.000 1.158 262 I CB 2.156 40.167 38.000 0.019 0.000 1.315 262 I HN 0.690 nan 8.210 nan 0.000 0.451 263 T N 0.583 115.219 114.554 0.136 0.000 2.749 263 T HA 0.343 4.691 4.350 -0.004 0.000 0.287 263 T C 0.532 175.298 174.700 0.111 0.000 0.970 263 T CA -0.526 61.679 62.100 0.176 0.000 0.980 263 T CB 1.268 70.222 68.868 0.143 0.000 0.924 263 T HN 0.749 nan 8.240 nan 0.000 0.456 264 T N -0.602 114.022 114.554 0.117 0.000 3.170 264 T HA 0.527 4.875 4.350 -0.004 0.000 0.288 264 T C 0.771 175.517 174.700 0.077 0.000 0.992 264 T CA -0.125 62.026 62.100 0.084 0.000 0.909 264 T CB -0.123 68.792 68.868 0.079 0.000 1.133 264 T HN 0.955 nan 8.240 nan 0.000 0.530 265 A N 1.644 124.513 122.820 0.083 0.000 2.488 265 A HA 0.631 4.949 4.320 -0.004 0.000 0.249 265 A C -0.452 177.155 177.584 0.038 0.000 1.083 265 A CA -0.074 52.004 52.037 0.068 0.000 0.768 265 A CB -0.039 18.999 19.000 0.064 0.000 1.017 265 A HN 0.495 nan 8.150 nan 0.000 0.496 266 L N 2.209 123.451 121.223 0.031 0.000 2.393 266 L HA 0.683 5.020 4.340 -0.004 0.000 0.260 266 L C -0.662 176.195 176.870 -0.023 0.000 1.002 266 L CA -0.079 54.761 54.840 0.001 0.000 0.818 266 L CB 2.096 44.152 42.059 -0.005 0.000 1.369 266 L HN 0.651 nan 8.230 nan 0.000 0.412 267 I N 3.444 123.979 120.570 -0.059 0.000 2.560 267 I HA 0.276 4.444 4.170 -0.004 0.000 0.283 267 I C -2.328 173.696 176.117 -0.156 0.000 1.115 267 I CA -1.506 59.732 61.300 -0.103 0.000 1.066 267 I CB 2.195 40.168 38.000 -0.044 0.000 1.221 267 I HN 0.376 nan 8.210 nan 0.000 0.450 268 P HA -0.044 nan 4.420 nan 0.000 0.264 268 P C 1.072 178.278 177.300 -0.156 0.000 1.173 268 P CA 1.082 64.017 63.100 -0.275 0.000 0.761 268 P CB 0.524 31.910 31.700 -0.524 0.000 0.794 269 G N 0.977 109.716 108.800 -0.100 0.000 2.249 269 G HA2 -0.279 3.679 3.960 -0.004 0.000 0.269 269 G HA3 -0.279 3.679 3.960 -0.004 0.000 0.269 269 G C 0.153 175.026 174.900 -0.044 0.000 0.979 269 G CA 0.606 45.671 45.100 -0.058 0.000 0.644 269 G HN 0.541 nan 8.290 nan 0.000 0.546 270 K N 0.254 120.623 120.400 -0.051 0.000 2.375 270 K HA 0.511 4.828 4.320 -0.004 0.000 0.249 270 K C -2.590 173.992 176.600 -0.031 0.000 0.942 270 K CA -2.218 54.048 56.287 -0.034 0.000 0.806 270 K CB 1.682 34.165 32.500 -0.028 0.000 1.227 270 K HN -0.095 nan 8.250 nan 0.000 0.430 271 P HA -0.087 nan 4.420 nan 0.000 0.266 271 P C -0.747 176.542 177.300 -0.018 0.000 1.186 271 P CA 0.232 63.321 63.100 -0.019 0.000 0.767 271 P CB 0.367 32.058 31.700 -0.016 0.000 0.820 272 A N 5.420 128.230 122.820 -0.017 0.000 2.520 272 A HA 0.239 4.556 4.320 -0.004 0.000 0.245 272 A C -1.821 175.753 177.584 -0.016 0.000 1.072 272 A CA -0.908 51.121 52.037 -0.014 0.000 0.761 272 A CB -1.011 17.983 19.000 -0.009 0.000 1.004 272 A HN 0.414 nan 8.150 nan 0.000 0.499 273 P HA 0.060 nan 4.420 nan 0.000 0.270 273 P C -0.009 177.263 177.300 -0.045 0.000 1.242 273 P CA 0.148 63.238 63.100 -0.016 0.000 0.768 273 P CB 0.791 32.494 31.700 0.005 0.000 0.820 274 V N 6.147 126.028 119.914 -0.056 0.000 2.485 274 V HA -0.024 4.093 4.120 -0.004 0.000 0.287 274 V C 1.028 177.035 176.094 -0.145 0.000 1.022 274 V CA 0.586 62.833 62.300 -0.087 0.000 1.067 274 V CB -0.458 31.322 31.823 -0.072 0.000 0.967 274 V HN 0.446 nan 8.190 nan 0.000 0.479 275 L N 6.770 127.858 121.223 -0.227 0.000 2.749 275 L HA 0.474 4.812 4.340 -0.004 0.000 0.242 275 L C 0.181 176.767 176.870 -0.473 0.000 1.103 275 L CA 0.154 54.741 54.840 -0.422 0.000 0.906 275 L CB 0.356 42.028 42.059 -0.646 0.000 1.228 275 L HN 0.463 nan 8.230 nan 0.000 0.517 276 I N 0.787 121.183 120.570 -0.290 0.000 2.493 276 I HA 0.186 4.354 4.170 -0.004 0.000 0.279 276 I C 0.281 176.327 176.117 -0.118 0.000 1.045 276 I CA -0.366 60.821 61.300 -0.187 0.000 1.106 276 I CB 1.794 39.736 38.000 -0.097 0.000 1.216 276 I HN 0.016 nan 8.210 nan 0.000 0.459 277 T N 0.074 114.567 114.554 -0.102 0.000 2.754 277 T HA 0.148 4.495 4.350 -0.004 0.000 0.286 277 T C 0.973 175.634 174.700 -0.066 0.000 0.997 277 T CA -0.361 61.693 62.100 -0.076 0.000 0.982 277 T CB 1.630 70.461 68.868 -0.063 0.000 1.027 277 T HN 0.696 nan 8.240 nan 0.000 0.529 278 E N -0.437 119.727 120.200 -0.060 0.000 2.338 278 E HA -0.138 4.210 4.350 -0.004 0.000 0.197 278 E C 1.742 178.335 176.600 -0.012 0.000 1.007 278 E CA 0.646 57.001 56.400 -0.075 0.000 0.849 278 E CB 0.004 29.668 29.700 -0.060 0.000 0.774 278 E HN 0.720 nan 8.360 nan 0.000 0.506 279 E N -0.201 119.999 120.200 -0.001 0.000 2.371 279 E HA -0.030 4.317 4.350 -0.004 0.000 0.194 279 E C 1.588 178.196 176.600 0.014 0.000 1.012 279 E CA 0.806 57.219 56.400 0.021 0.000 0.860 279 E CB 0.119 29.821 29.700 0.004 0.000 0.811 279 E HN 0.337 nan 8.360 nan 0.000 0.502 280 M N -1.147 118.448 119.600 -0.008 0.000 2.429 280 M HA 0.013 4.490 4.480 -0.004 0.000 0.265 280 M C 2.118 178.422 176.300 0.007 0.000 1.120 280 M CA 0.500 55.796 55.300 -0.006 0.000 1.173 280 M CB 0.104 32.688 32.600 -0.026 0.000 1.343 280 M HN 0.096 nan 8.290 nan 0.000 0.464 281 V N -0.179 119.727 119.914 -0.012 0.000 2.469 281 V HA -0.245 3.872 4.120 -0.004 0.000 0.251 281 V C 2.108 178.223 176.094 0.035 0.000 1.064 281 V CA 2.533 64.823 62.300 -0.017 0.000 1.066 281 V CB -0.479 31.287 31.823 -0.095 0.000 0.667 281 V HN 0.526 nan 8.190 nan 0.000 0.461 282 T N -0.914 113.696 114.554 0.093 0.000 2.977 282 T HA -0.126 4.221 4.350 -0.004 0.000 0.271 282 T C 1.628 176.382 174.700 0.090 0.000 1.105 282 T CA 1.639 63.852 62.100 0.189 0.000 1.116 282 T CB -0.238 68.765 68.868 0.225 0.000 0.878 282 T HN 0.643 nan 8.240 nan 0.000 0.509 283 K N -0.129 120.304 120.400 0.054 0.000 2.358 283 K HA 0.286 4.604 4.320 -0.004 0.000 0.197 283 K C 0.321 176.937 176.600 0.026 0.000 1.025 283 K CA -0.106 56.201 56.287 0.032 0.000 1.104 283 K CB 0.303 32.815 32.500 0.020 0.000 0.855 283 K HN 0.392 nan 8.250 nan 0.000 0.531 284 M N 1.599 121.217 119.600 0.030 0.000 2.242 284 M HA 0.103 4.581 4.480 -0.004 0.000 0.344 284 M C -0.007 176.308 176.300 0.025 0.000 1.140 284 M CA 0.013 55.325 55.300 0.020 0.000 1.160 284 M CB 0.575 33.185 32.600 0.015 0.000 1.491 284 M HN -0.166 nan 8.290 nan 0.000 0.459 285 K N 3.128 123.540 120.400 0.019 0.000 2.518 285 K HA 0.023 4.340 4.320 -0.004 0.000 0.276 285 K C -2.206 174.420 176.600 0.044 0.000 0.974 285 K CA -0.680 55.624 56.287 0.029 0.000 0.986 285 K CB -0.270 32.249 32.500 0.032 0.000 0.901 285 K HN 0.338 nan 8.250 nan 0.000 0.497 286 P HA -0.009 nan 4.420 nan 0.000 0.271 286 P C 0.382 177.728 177.300 0.077 0.000 1.216 286 P CA 0.265 63.398 63.100 0.054 0.000 0.776 286 P CB 1.036 32.761 31.700 0.041 0.000 0.881 287 G N 1.476 110.328 108.800 0.087 0.000 2.175 287 G HA2 -0.208 3.750 3.960 -0.004 0.000 0.244 287 G HA3 -0.208 3.750 3.960 -0.004 0.000 0.244 287 G C 0.325 175.342 174.900 0.196 0.000 0.982 287 G CA 0.027 45.207 45.100 0.134 0.000 0.641 287 G HN 0.612 nan 8.290 nan 0.000 0.527 288 S N -0.858 114.906 115.700 0.107 0.000 2.614 288 S HA 0.630 5.097 4.470 -0.004 0.000 0.265 288 S C 0.379 174.981 174.600 0.004 0.000 1.303 288 S CA 0.022 58.234 58.200 0.021 0.000 1.000 288 S CB 2.134 65.322 63.200 -0.019 0.000 0.935 288 S HN 0.817 nan 8.310 nan 0.000 0.551 289 V N 2.194 122.059 119.914 -0.080 0.000 2.735 289 V HA 0.526 4.644 4.120 -0.004 0.000 0.310 289 V C -0.610 175.457 176.094 -0.044 0.000 1.061 289 V CA -0.592 61.686 62.300 -0.036 0.000 0.913 289 V CB 1.667 33.479 31.823 -0.018 0.000 1.005 289 V HN 0.722 nan 8.190 nan 0.000 0.428 290 I N 4.873 125.438 120.570 -0.009 0.000 2.418 290 I HA 0.434 4.602 4.170 -0.004 0.000 0.287 290 I C -0.966 175.161 176.117 0.017 0.000 1.008 290 I CA -0.499 60.803 61.300 0.004 0.000 1.104 290 I CB 1.841 39.847 38.000 0.010 0.000 1.264 290 I HN 0.336 nan 8.210 nan 0.000 0.438 291 I N 5.237 125.824 120.570 0.029 0.000 2.306 291 I HA 0.201 4.368 4.170 -0.004 0.000 0.288 291 I C -0.117 176.028 176.117 0.047 0.000 1.036 291 I CA -0.089 61.236 61.300 0.042 0.000 1.221 291 I CB 0.898 38.927 38.000 0.049 0.000 1.385 291 I HN 0.516 nan 8.210 nan 0.000 0.472 292 D N 7.160 127.581 120.400 0.036 0.000 2.396 292 D HA 0.233 4.870 4.640 -0.004 0.000 0.225 292 D C 0.940 177.264 176.300 0.039 0.000 1.121 292 D CA -0.240 53.781 54.000 0.035 0.000 0.853 292 D CB 1.312 42.119 40.800 0.013 0.000 1.043 292 D HN 0.422 nan 8.370 nan 0.000 0.500 293 L N 2.439 123.690 121.223 0.048 0.000 2.341 293 L HA 0.073 4.411 4.340 -0.004 0.000 0.214 293 L C 2.032 178.925 176.870 0.038 0.000 1.115 293 L CA 0.331 55.199 54.840 0.048 0.000 0.820 293 L CB 0.055 42.145 42.059 0.051 0.000 0.944 293 L HN 0.353 nan 8.230 nan 0.000 0.452 294 A N -0.638 122.201 122.820 0.032 0.000 2.302 294 A HA 0.037 4.355 4.320 -0.004 0.000 0.219 294 A C 2.091 179.683 177.584 0.014 0.000 1.243 294 A CA 0.163 52.213 52.037 0.022 0.000 0.856 294 A CB -0.344 18.667 19.000 0.018 0.000 0.893 294 A HN 0.137 nan 8.150 nan 0.000 0.491 295 V N 0.256 120.179 119.914 0.015 0.000 2.370 295 V HA -0.298 3.819 4.120 -0.004 0.000 0.252 295 V C 2.001 178.098 176.094 0.005 0.000 1.068 295 V CA 2.747 65.051 62.300 0.006 0.000 1.061 295 V CB -0.361 31.465 31.823 0.005 0.000 0.656 295 V HN 0.759 nan 8.190 nan 0.000 0.455 296 E N -0.541 119.667 120.200 0.013 0.000 2.502 296 E HA 0.166 4.513 4.350 -0.004 0.000 0.194 296 E C 1.452 178.056 176.600 0.007 0.000 1.062 296 E CA 0.628 57.035 56.400 0.012 0.000 0.867 296 E CB -0.031 29.683 29.700 0.023 0.000 0.888 296 E HN 0.650 nan 8.360 nan 0.000 0.510 297 A N -0.388 122.435 122.820 0.004 0.000 2.574 297 A HA 0.550 4.867 4.320 -0.004 0.000 0.283 297 A C 1.270 178.849 177.584 -0.007 0.000 1.270 297 A CA 0.385 52.421 52.037 -0.002 0.000 0.945 297 A CB 0.101 19.099 19.000 -0.003 0.000 1.127 297 A HN 0.265 nan 8.150 nan 0.000 0.522 298 G N -1.254 107.541 108.800 -0.007 0.000 2.604 298 G HA2 0.347 4.305 3.960 -0.004 0.000 0.205 298 G HA3 0.347 4.305 3.960 -0.004 0.000 0.205 298 G C 1.251 176.143 174.900 -0.014 0.000 1.186 298 G CA 0.489 45.582 45.100 -0.012 0.000 0.753 298 G HN 2.528 nan 8.290 nan 0.000 0.526 299 G N -0.628 108.165 108.800 -0.011 0.000 2.539 299 G HA2 0.272 4.230 3.960 -0.004 0.000 0.686 299 G HA3 0.272 4.230 3.960 -0.004 0.000 0.686 299 G C -0.202 174.686 174.900 -0.020 0.000 1.258 299 G CA 0.413 45.506 45.100 -0.012 0.000 0.846 299 G HN 1.075 nan 8.290 nan 0.000 0.647 300 N N -1.235 117.452 118.700 -0.020 0.000 2.353 300 N HA 0.279 5.016 4.740 -0.004 0.000 0.185 300 N C 0.104 175.574 175.510 -0.067 0.000 1.098 300 N CA 0.868 53.891 53.050 -0.044 0.000 0.872 300 N CB 0.804 39.270 38.487 -0.034 0.000 0.970 300 N HN 0.714 nan 8.380 nan 0.000 0.467 301 C N 1.470 120.741 119.300 -0.048 0.000 2.442 301 C HA 0.343 4.801 4.460 -0.004 0.000 0.335 301 C C -1.496 173.464 174.990 -0.051 0.000 1.134 301 C CA -1.876 57.108 59.018 -0.057 0.000 1.344 301 C CB 1.071 28.784 27.740 -0.045 0.000 1.956 301 C HN 0.243 nan 8.230 nan 0.000 0.438 302 P HA -0.167 nan 4.420 nan 0.000 0.219 302 P C 1.358 178.629 177.300 -0.049 0.000 1.144 302 P CA 1.521 64.593 63.100 -0.047 0.000 0.806 302 P CB 0.186 31.858 31.700 -0.045 0.000 0.771 303 L N -0.223 120.961 121.223 -0.065 0.000 2.201 303 L HA -0.047 4.291 4.340 -0.004 0.000 0.212 303 L C 1.435 178.272 176.870 -0.055 0.000 1.105 303 L CA 0.573 55.369 54.840 -0.072 0.000 0.775 303 L CB -0.870 41.123 42.059 -0.110 0.000 0.913 303 L HN 0.029 nan 8.230 nan 0.000 0.440 304 S N 0.425 116.096 115.700 -0.047 0.000 2.549 304 S HA 0.207 4.674 4.470 -0.004 0.000 0.283 304 S C -0.204 174.374 174.600 -0.036 0.000 1.320 304 S CA -0.491 57.684 58.200 -0.041 0.000 1.058 304 S CB 0.928 64.108 63.200 -0.033 0.000 0.882 304 S HN 0.185 nan 8.310 nan 0.000 0.498 305 E N 2.591 122.768 120.200 -0.039 0.000 2.244 305 E HA 0.316 4.664 4.350 -0.004 0.000 0.260 305 E C -2.731 173.849 176.600 -0.034 0.000 0.884 305 E CA -2.600 53.781 56.400 -0.032 0.000 0.777 305 E CB 1.603 31.286 29.700 -0.029 0.000 1.197 305 E HN 0.482 nan 8.360 nan 0.000 0.416 306 P HA -0.134 nan 4.420 nan 0.000 0.257 306 P C 0.743 178.034 177.300 -0.016 0.000 1.162 306 P CA 1.176 64.266 63.100 -0.015 0.000 0.762 306 P CB 0.483 32.180 31.700 -0.005 0.000 0.753 307 G N 2.304 111.094 108.800 -0.016 0.000 2.176 307 G HA2 -0.219 3.739 3.960 -0.004 0.000 0.253 307 G HA3 -0.219 3.739 3.960 -0.004 0.000 0.253 307 G C -0.109 174.768 174.900 -0.038 0.000 0.979 307 G CA 0.516 45.614 45.100 -0.004 0.000 0.641 307 G HN 0.818 nan 8.290 nan 0.000 0.530 308 K N -0.766 119.583 120.400 -0.087 0.000 2.556 308 K HA 0.768 5.086 4.320 -0.004 0.000 0.274 308 K C -0.649 175.869 176.600 -0.138 0.000 0.966 308 K CA -1.376 54.852 56.287 -0.098 0.000 0.865 308 K CB 1.704 34.178 32.500 -0.045 0.000 1.444 308 K HN 0.096 nan 8.250 nan 0.000 0.433 309 I N 1.963 122.460 120.570 -0.121 0.000 2.365 309 I HA 0.235 4.403 4.170 -0.004 0.000 0.291 309 I C -0.654 175.435 176.117 -0.047 0.000 1.004 309 I CA -1.145 60.096 61.300 -0.097 0.000 1.311 309 I CB 1.631 39.595 38.000 -0.060 0.000 1.401 309 I HN 0.274 nan 8.210 nan 0.000 0.491 310 V N 7.322 127.211 119.914 -0.041 0.000 2.444 310 V HA 0.306 4.423 4.120 -0.004 0.000 0.294 310 V C -0.072 176.013 176.094 -0.015 0.000 1.022 310 V CA -0.690 61.595 62.300 -0.026 0.000 0.850 310 V CB 1.938 33.741 31.823 -0.034 0.000 0.992 310 V HN 0.385 nan 8.190 nan 0.000 0.426 311 V N 5.915 125.830 119.914 0.002 0.000 2.370 311 V HA 0.608 4.725 4.120 -0.004 0.000 0.279 311 V C -0.075 176.035 176.094 0.027 0.000 1.029 311 V CA -0.581 61.729 62.300 0.016 0.000 0.870 311 V CB 1.341 33.181 31.823 0.028 0.000 0.984 311 V HN 0.747 nan 8.190 nan 0.000 0.451 312 K N 3.539 123.954 120.400 0.025 0.000 2.588 312 K HA 0.412 4.729 4.320 -0.004 0.000 0.250 312 K C -0.137 176.550 176.600 0.145 0.000 0.972 312 K CA -0.691 55.639 56.287 0.071 0.000 0.821 312 K CB 1.263 33.713 32.500 -0.084 0.000 1.249 312 K HN 0.931 nan 8.250 nan 0.000 0.442 313 H N 0.639 119.711 119.070 0.004 0.000 2.969 313 H HA -0.228 4.326 4.556 -0.004 0.000 0.269 313 H C 0.825 176.158 175.328 0.008 0.000 1.230 313 H CA 0.487 56.538 56.048 0.004 0.000 1.123 313 H CB -0.958 28.805 29.762 0.002 0.000 1.289 313 H HN 1.108 nan 8.280 nan 0.000 0.364 314 G N -0.848 108.025 108.800 0.123 0.000 2.199 314 G HA2 -0.321 3.636 3.960 -0.004 0.000 0.254 314 G HA3 -0.321 3.636 3.960 -0.004 0.000 0.254 314 G C 0.228 175.168 174.900 0.067 0.000 0.982 314 G CA 0.260 45.406 45.100 0.077 0.000 0.632 314 G HN 0.417 nan 8.290 nan 0.000 0.529 315 V N 0.998 120.948 119.914 0.060 0.000 2.483 315 V HA 0.544 4.662 4.120 -0.004 0.000 0.295 315 V C 0.537 176.645 176.094 0.022 0.000 1.035 315 V CA -0.784 61.537 62.300 0.035 0.000 0.896 315 V CB 1.838 33.669 31.823 0.013 0.000 0.986 315 V HN 0.290 nan 8.190 nan 0.000 0.447 316 K N 3.685 124.102 120.400 0.028 0.000 2.248 316 K HA 0.565 4.882 4.320 -0.004 0.000 0.281 316 K C -1.336 175.267 176.600 0.006 0.000 1.054 316 K CA -0.552 55.750 56.287 0.024 0.000 0.903 316 K CB 0.749 33.279 32.500 0.050 0.000 1.077 316 K HN 0.493 nan 8.250 nan 0.000 0.474 317 I N 4.915 125.477 120.570 -0.012 0.000 2.359 317 I HA 0.160 4.327 4.170 -0.004 0.000 0.284 317 I C -0.485 175.609 176.117 -0.039 0.000 1.018 317 I CA -0.643 60.643 61.300 -0.024 0.000 1.173 317 I CB 1.538 39.514 38.000 -0.040 0.000 1.326 317 I HN 0.183 nan 8.210 nan 0.000 0.462 318 V N 4.840 124.734 119.914 -0.034 0.000 2.567 318 V HA 0.710 4.828 4.120 -0.004 0.000 0.289 318 V C 0.911 176.953 176.094 -0.086 0.000 1.049 318 V CA -0.313 61.935 62.300 -0.086 0.000 0.969 318 V CB 1.392 33.196 31.823 -0.032 0.000 0.995 318 V HN 0.913 nan 8.190 nan 0.000 0.471 319 G N 2.308 111.010 108.800 -0.164 0.000 4.988 319 G HA2 0.212 4.170 3.960 -0.004 0.000 0.227 319 G HA3 0.212 4.170 3.960 -0.004 0.000 0.227 319 G C -0.022 174.829 174.900 -0.082 0.000 0.955 319 G CA -0.458 44.591 45.100 -0.084 0.000 0.784 319 G HN 0.680 nan 8.290 nan 0.000 0.537 320 H N 1.117 120.190 119.070 0.005 0.000 2.983 320 H HA 0.136 4.690 4.556 -0.004 0.000 0.361 320 H C 0.785 176.114 175.328 0.001 0.000 1.145 320 H CA 1.416 57.464 56.048 0.000 0.000 1.404 320 H CB 0.972 30.730 29.762 -0.006 0.000 1.356 320 H HN 0.406 nan 8.280 nan 0.000 0.612 321 T N -0.882 113.754 114.554 0.137 0.000 2.888 321 T HA 0.193 4.541 4.350 -0.004 0.000 0.284 321 T C 0.420 175.156 174.700 0.059 0.000 1.017 321 T CA -1.053 61.092 62.100 0.073 0.000 1.022 321 T CB 1.428 70.324 68.868 0.045 0.000 1.013 321 T HN 0.668 nan 8.240 nan 0.000 0.465 322 N N 1.098 119.824 118.700 0.043 0.000 2.696 322 N HA -0.164 4.574 4.740 -0.004 0.000 0.256 322 N C 0.650 176.168 175.510 0.013 0.000 1.031 322 N CA 0.801 53.866 53.050 0.026 0.000 0.730 322 N CB -1.604 36.892 38.487 0.014 0.000 0.894 322 N HN 0.582 nan 8.380 nan 0.000 0.544 323 V N 0.282 120.210 119.914 0.024 0.000 2.392 323 V HA -0.161 3.956 4.120 -0.004 0.000 0.249 323 V C -0.402 175.687 176.094 -0.009 0.000 1.059 323 V CA 2.168 64.471 62.300 0.004 0.000 1.051 323 V CB -0.982 30.856 31.823 0.024 0.000 0.658 323 V HN 0.407 nan 8.190 nan 0.000 0.455 324 P HA -0.183 nan 4.420 nan 0.000 0.216 324 P C 2.077 179.365 177.300 -0.019 0.000 1.150 324 P CA 2.031 65.130 63.100 -0.001 0.000 0.843 324 P CB -0.109 31.589 31.700 -0.003 0.000 0.787 325 S N -1.214 114.466 115.700 -0.033 0.000 2.469 325 S HA -0.118 4.349 4.470 -0.004 0.000 0.238 325 S C 1.803 176.374 174.600 -0.048 0.000 0.998 325 S CA 0.836 59.008 58.200 -0.046 0.000 0.957 325 S CB -0.588 62.584 63.200 -0.047 0.000 0.764 325 S HN 0.051 nan 8.310 nan 0.000 0.514 326 R N -0.011 120.456 120.500 -0.055 0.000 2.189 326 R HA 0.038 4.376 4.340 -0.004 0.000 0.223 326 R C 0.449 176.723 176.300 -0.044 0.000 1.092 326 R CA 0.938 56.990 56.100 -0.079 0.000 0.989 326 R CB 0.072 30.294 30.300 -0.130 0.000 0.876 326 R HN 0.280 nan 8.270 nan 0.000 0.457 327 V N 0.181 120.086 119.914 -0.015 0.000 2.802 327 V HA 0.234 4.351 4.120 -0.004 0.000 0.350 327 V C 1.124 177.211 176.094 -0.011 0.000 1.233 327 V CA -0.013 62.292 62.300 0.007 0.000 1.337 327 V CB 0.456 32.307 31.823 0.047 0.000 1.497 327 V HN 0.199 nan 8.190 nan 0.000 0.616 328 A N 1.713 124.519 122.820 -0.024 0.000 1.884 328 A HA -0.214 4.104 4.320 -0.004 0.000 0.219 328 A C 2.394 179.965 177.584 -0.022 0.000 1.197 328 A CA 2.497 54.516 52.037 -0.030 0.000 0.637 328 A CB -0.519 18.460 19.000 -0.036 0.000 0.827 328 A HN 0.856 nan 8.150 nan 0.000 0.450 329 A N -1.123 121.685 122.820 -0.019 0.000 2.024 329 A HA -0.170 4.148 4.320 -0.004 0.000 0.220 329 A C 1.766 179.342 177.584 -0.015 0.000 1.164 329 A CA 1.994 54.022 52.037 -0.015 0.000 0.643 329 A CB -0.396 18.594 19.000 -0.016 0.000 0.806 329 A HN 0.520 nan 8.150 nan 0.000 0.451 330 D N -0.891 119.497 120.400 -0.021 0.000 2.323 330 D HA 0.192 4.830 4.640 -0.004 0.000 0.218 330 D C 2.294 178.590 176.300 -0.007 0.000 0.973 330 D CA 1.079 55.064 54.000 -0.025 0.000 0.890 330 D CB -0.289 40.480 40.800 -0.053 0.000 1.011 330 D HN 0.336 nan 8.370 nan 0.000 0.499 331 A N 0.779 123.599 122.820 -0.001 0.000 1.908 331 A HA -0.171 4.147 4.320 -0.004 0.000 0.218 331 A C 2.400 180.014 177.584 0.049 0.000 1.181 331 A CA 1.927 53.976 52.037 0.020 0.000 0.627 331 A CB -0.565 18.436 19.000 0.002 0.000 0.818 331 A HN 0.147 nan 8.150 nan 0.000 0.445 332 S N 0.270 115.984 115.700 0.023 0.000 2.348 332 S HA -0.081 4.387 4.470 -0.004 0.000 0.221 332 S C -0.170 174.480 174.600 0.084 0.000 1.033 332 S CA 1.710 59.936 58.200 0.044 0.000 1.010 332 S CB -1.231 61.974 63.200 0.009 0.000 0.891 332 S HN 0.467 nan 8.310 nan 0.000 0.442 333 P HA -0.097 nan 4.420 nan 0.000 0.214 333 P C 1.412 178.739 177.300 0.045 0.000 1.163 333 P CA 1.017 64.144 63.100 0.046 0.000 0.889 333 P CB -0.170 31.543 31.700 0.022 0.000 0.790 334 L N -2.675 118.571 121.223 0.038 0.000 2.012 334 L HA -0.194 4.144 4.340 -0.004 0.000 0.210 334 L C 2.475 179.351 176.870 0.009 0.000 1.073 334 L CA 1.507 56.356 54.840 0.016 0.000 0.748 334 L CB -0.991 41.074 42.059 0.011 0.000 0.891 334 L HN -0.072 nan 8.230 nan 0.000 0.431 335 F N 0.838 120.739 119.950 -0.081 0.000 2.095 335 F HA -0.266 4.259 4.527 -0.003 0.000 0.298 335 F C 2.526 178.226 175.800 -0.168 0.000 1.104 335 F CA 1.463 59.391 58.000 -0.120 0.000 1.232 335 F CB -0.217 38.720 39.000 -0.106 0.000 0.987 335 F HN 0.007 nan 8.300 nan 0.000 0.475 336 A N -0.359 122.523 122.820 0.103 0.000 1.940 336 A HA -0.269 4.048 4.320 -0.004 0.000 0.219 336 A C 2.221 179.728 177.584 -0.129 0.000 1.176 336 A CA 2.026 54.059 52.037 -0.008 0.000 0.631 336 A CB -0.772 18.299 19.000 0.120 0.000 0.814 336 A HN 0.468 nan 8.150 nan 0.000 0.446 337 K N -0.600 119.750 120.400 -0.082 0.000 2.155 337 K HA -0.076 4.242 4.320 -0.004 0.000 0.203 337 K C 1.658 178.172 176.600 -0.144 0.000 1.052 337 K CA 0.926 57.170 56.287 -0.072 0.000 0.948 337 K CB -0.091 32.389 32.500 -0.033 0.000 0.728 337 K HN 0.434 nan 8.250 nan 0.000 0.448 338 N N 0.979 119.529 118.700 -0.249 0.000 2.120 338 N HA -0.161 4.577 4.740 -0.004 0.000 0.188 338 N C 1.761 177.083 175.510 -0.313 0.000 1.024 338 N CA 1.120 53.993 53.050 -0.295 0.000 0.852 338 N CB -0.146 38.067 38.487 -0.457 0.000 1.003 338 N HN 0.193 nan 8.380 nan 0.000 0.424 339 L N 0.218 121.126 121.223 -0.525 0.000 2.093 339 L HA -0.110 4.228 4.340 -0.004 0.000 0.208 339 L C 2.296 179.017 176.870 -0.247 0.000 1.085 339 L CA 0.498 54.962 54.840 -0.627 0.000 0.755 339 L CB -0.419 40.730 42.059 -1.516 0.000 0.904 339 L HN 0.112 nan 8.230 nan 0.000 0.435 340 L N 0.431 121.575 121.223 -0.132 0.000 2.017 340 L HA -0.181 4.157 4.340 -0.004 0.000 0.208 340 L C 2.259 179.188 176.870 0.098 0.000 1.073 340 L CA 1.775 56.720 54.840 0.175 0.000 0.745 340 L CB -0.836 41.316 42.059 0.155 0.000 0.894 340 L HN 0.237 nan 8.230 nan 0.000 0.432 341 N N -1.067 117.655 118.700 0.036 0.000 2.289 341 N HA -0.215 4.522 4.740 -0.004 0.000 0.184 341 N C 1.725 177.288 175.510 0.089 0.000 1.016 341 N CA 1.405 54.481 53.050 0.043 0.000 0.872 341 N CB -0.323 38.171 38.487 0.013 0.000 0.973 341 N HN 0.483 nan 8.380 nan 0.000 0.433 342 F N 0.724 120.647 119.950 -0.046 0.000 2.335 342 F HA 0.178 4.702 4.527 -0.005 0.000 0.296 342 F C 1.966 177.788 175.800 0.037 0.000 1.091 342 F CA 0.328 58.311 58.000 -0.029 0.000 1.399 342 F CB -0.090 38.838 39.000 -0.121 0.000 1.067 342 F HN -0.084 nan 8.300 nan 0.000 0.520 343 L N -0.835 120.332 121.223 -0.093 0.000 2.130 343 L HA -0.056 4.282 4.340 -0.004 0.000 0.200 343 L C 2.212 179.115 176.870 0.055 0.000 1.075 343 L CA 1.354 56.127 54.840 -0.112 0.000 0.768 343 L CB -0.878 41.285 42.059 0.173 0.000 0.933 343 L HN 0.029 nan 8.230 nan 0.000 0.451 344 T N 1.076 115.675 114.554 0.075 0.000 2.701 344 T HA -0.179 4.169 4.350 -0.004 0.000 0.265 344 T C -0.937 173.780 174.700 0.029 0.000 1.032 344 T CA 2.168 64.307 62.100 0.065 0.000 1.158 344 T CB -1.204 67.692 68.868 0.046 0.000 0.854 344 T HN 0.331 nan 8.240 nan 0.000 0.463 345 P HA 0.005 nan 4.420 nan 0.000 0.239 345 P C 0.006 177.011 177.300 -0.491 0.000 1.184 345 P CA 0.998 63.940 63.100 -0.262 0.000 0.760 345 P CB -0.052 31.426 31.700 -0.369 0.000 0.884 346 H N -3.199 115.820 119.070 -0.085 0.000 2.649 346 H HA 0.253 4.807 4.556 -0.004 0.000 0.258 346 H C -0.320 174.996 175.328 -0.021 0.000 1.165 346 H CA -0.332 55.675 56.048 -0.070 0.000 1.006 346 H CB 0.046 29.734 29.762 -0.124 0.000 1.743 346 H HN -0.172 nan 8.280 nan 0.000 0.609 347 V N 3.589 123.562 119.914 0.098 0.000 2.240 347 V HA 0.020 4.137 4.120 -0.004 0.000 0.265 347 V C -0.076 176.038 176.094 0.032 0.000 1.073 347 V CA -1.011 61.345 62.300 0.093 0.000 0.857 347 V CB 0.003 31.936 31.823 0.183 0.000 1.114 347 V HN 0.478 nan 8.190 nan 0.000 0.469 348 D N 5.196 125.602 120.400 0.009 0.000 2.433 348 D HA -0.094 4.544 4.640 -0.004 0.000 0.274 348 D C 0.356 176.646 176.300 -0.016 0.000 1.344 348 D CA -0.172 53.823 54.000 -0.009 0.000 0.989 348 D CB 0.567 41.360 40.800 -0.012 0.000 1.116 348 D HN 0.158 nan 8.370 nan 0.000 0.533 349 K N 2.712 123.106 120.400 -0.011 0.000 2.600 349 K HA -0.090 4.227 4.320 -0.004 0.000 0.280 349 K C 0.078 176.666 176.600 -0.020 0.000 0.971 349 K CA 0.382 56.662 56.287 -0.011 0.000 1.053 349 K CB 0.252 32.748 32.500 -0.008 0.000 0.856 349 K HN 0.516 nan 8.250 nan 0.000 0.495 350 D N 2.722 123.108 120.400 -0.024 0.000 2.416 350 D HA 0.051 4.688 4.640 -0.004 0.000 0.240 350 D C 0.229 176.507 176.300 -0.037 0.000 1.250 350 D CA 0.409 54.390 54.000 -0.031 0.000 0.967 350 D CB 0.442 41.228 40.800 -0.023 0.000 1.059 350 D HN 0.436 nan 8.370 nan 0.000 0.512 351 T N -0.282 114.241 114.554 -0.052 0.000 3.285 351 T HA -0.040 4.308 4.350 -0.004 0.000 0.263 351 T C 0.265 174.915 174.700 -0.083 0.000 0.836 351 T CA -0.465 61.602 62.100 -0.055 0.000 0.849 351 T CB 0.623 69.465 68.868 -0.043 0.000 1.252 351 T HN 0.321 nan 8.240 nan 0.000 0.617 352 K N 1.950 122.281 120.400 -0.114 0.000 3.393 352 K HA -0.128 4.190 4.320 -0.004 0.000 0.272 352 K C -0.595 175.889 176.600 -0.194 0.000 1.004 352 K CA 0.821 56.991 56.287 -0.195 0.000 0.764 352 K CB -1.566 30.822 32.500 -0.187 0.000 1.373 352 K HN 0.440 nan 8.250 nan 0.000 0.458 353 T N 0.200 114.664 114.554 -0.151 0.000 2.982 353 T HA 0.575 4.922 4.350 -0.004 0.000 0.321 353 T C -1.104 173.560 174.700 -0.059 0.000 1.229 353 T CA -0.860 61.178 62.100 -0.104 0.000 1.044 353 T CB 1.168 70.000 68.868 -0.060 0.000 1.184 353 T HN 0.239 nan 8.240 nan 0.000 0.477 354 L N 3.872 125.079 121.223 -0.026 0.000 2.322 354 L HA 0.869 5.207 4.340 -0.004 0.000 0.279 354 L C -0.894 175.996 176.870 0.033 0.000 1.036 354 L CA -0.930 53.927 54.840 0.028 0.000 0.807 354 L CB 1.923 44.020 42.059 0.063 0.000 1.226 354 L HN 0.455 nan 8.230 nan 0.000 0.433 355 V N 3.654 123.599 119.914 0.050 0.000 2.610 355 V HA 0.288 4.405 4.120 -0.004 0.000 0.298 355 V C -0.320 175.814 176.094 0.067 0.000 1.067 355 V CA -0.637 61.696 62.300 0.054 0.000 0.894 355 V CB 1.883 33.739 31.823 0.054 0.000 1.015 355 V HN 0.620 nan 8.190 nan 0.000 0.432 356 M N 3.525 123.133 119.600 0.012 0.000 2.201 356 M HA 0.284 4.761 4.480 -0.004 0.000 0.345 356 M C 1.245 177.601 176.300 0.094 0.000 1.352 356 M CA -0.428 54.822 55.300 -0.084 0.000 1.218 356 M CB 0.244 32.783 32.600 -0.102 0.000 1.512 356 M HN 0.759 nan 8.290 nan 0.000 0.447 357 K N 3.573 124.143 120.400 0.284 0.000 2.303 357 K HA -0.247 4.071 4.320 -0.004 0.000 0.208 357 K C 0.926 177.596 176.600 0.117 0.000 1.035 357 K CA 2.323 58.725 56.287 0.193 0.000 0.934 357 K CB -0.210 32.412 32.500 0.203 0.000 0.759 357 K HN 0.844 nan 8.250 nan 0.000 0.490 358 L N -3.821 117.473 121.223 0.118 0.000 3.530 358 L HA -0.489 3.848 4.340 -0.004 0.000 0.357 358 L C 1.653 178.576 176.870 0.088 0.000 2.051 358 L CA 2.128 57.029 54.840 0.101 0.000 2.804 358 L CB -1.242 40.864 42.059 0.079 0.000 1.640 358 L HN 0.260 nan 8.230 nan 0.000 0.757 359 E N 0.131 120.376 120.200 0.075 0.000 2.150 359 E HA -0.100 4.248 4.350 -0.004 0.000 0.193 359 E C 0.598 177.239 176.600 0.068 0.000 0.985 359 E CA 1.052 57.488 56.400 0.059 0.000 0.814 359 E CB -0.154 29.572 29.700 0.043 0.000 0.752 359 E HN 0.538 nan 8.360 nan 0.000 0.466 360 D N 0.964 121.417 120.400 0.088 0.000 2.346 360 D HA -0.048 4.590 4.640 -0.004 0.000 0.260 360 D C 0.578 176.951 176.300 0.122 0.000 1.252 360 D CA 0.001 54.061 54.000 0.100 0.000 0.895 360 D CB 0.551 41.429 40.800 0.130 0.000 1.097 360 D HN 0.190 nan 8.370 nan 0.000 0.489 361 E N 1.291 121.551 120.200 0.101 0.000 2.455 361 E HA -0.206 4.142 4.350 -0.004 0.000 0.202 361 E C 1.009 177.696 176.600 0.145 0.000 1.045 361 E CA 0.824 57.288 56.400 0.106 0.000 0.872 361 E CB -0.275 29.472 29.700 0.077 0.000 0.792 361 E HN 0.367 nan 8.360 nan 0.000 0.542 362 T N 0.288 114.950 114.554 0.180 0.000 2.995 362 T HA -0.025 4.322 4.350 -0.004 0.000 0.269 362 T C 1.701 176.651 174.700 0.417 0.000 1.091 362 T CA 0.933 63.194 62.100 0.270 0.000 1.128 362 T CB 0.179 69.218 68.868 0.284 0.000 0.891 362 T HN 0.107 nan 8.240 nan 0.000 0.492 363 V N 1.251 121.352 119.914 0.312 0.000 3.125 363 V HA -0.004 4.114 4.120 -0.004 0.000 0.249 363 V C 2.591 178.893 176.094 0.346 0.000 1.113 363 V CA 1.212 63.740 62.300 0.379 0.000 1.106 363 V CB 0.017 31.951 31.823 0.186 0.000 0.768 363 V HN 0.553 nan 8.190 nan 0.000 0.468 364 S N 1.441 117.267 115.700 0.211 0.000 2.362 364 S HA -0.021 4.447 4.470 -0.004 0.000 0.221 364 S C 2.068 176.733 174.600 0.109 0.000 1.032 364 S CA 1.191 59.474 58.200 0.137 0.000 0.973 364 S CB -0.902 62.358 63.200 0.100 0.000 0.849 364 S HN 0.474 nan 8.310 nan 0.000 0.465 365 G N 0.546 109.413 108.800 0.111 0.000 2.586 365 G HA2 0.065 4.023 3.960 -0.004 0.000 0.215 365 G HA3 0.065 4.023 3.960 -0.004 0.000 0.215 365 G C 1.111 176.051 174.900 0.066 0.000 1.128 365 G CA 1.231 46.377 45.100 0.077 0.000 0.774 365 G HN 0.583 nan 8.290 nan 0.000 0.543 366 T N -1.047 113.572 114.554 0.109 0.000 3.056 366 T HA 0.045 4.393 4.350 -0.004 0.000 0.243 366 T C 1.225 175.928 174.700 0.005 0.000 0.995 366 T CA -0.177 61.973 62.100 0.085 0.000 1.091 366 T CB -0.008 68.949 68.868 0.148 0.000 0.990 366 T HN 0.155 nan 8.240 nan 0.000 0.464 367 C N 4.059 123.331 119.300 -0.046 0.000 2.662 367 C HA 0.223 4.681 4.460 -0.004 0.000 0.402 367 C C 2.058 176.926 174.990 -0.203 0.000 1.397 367 C CA -0.272 58.517 59.018 -0.382 0.000 1.575 367 C CB -1.511 26.016 27.740 -0.354 0.000 2.406 367 C HN 0.320 nan 8.230 nan 0.000 0.609 368 V N 4.398 124.188 119.914 -0.206 0.000 2.500 368 V HA 0.123 4.241 4.120 -0.004 0.000 0.243 368 V C 1.343 177.375 176.094 -0.104 0.000 1.039 368 V CA 1.633 63.865 62.300 -0.114 0.000 1.053 368 V CB -0.136 31.636 31.823 -0.085 0.000 0.695 368 V HN 0.886 nan 8.190 nan 0.000 0.463 369 T N 1.623 116.096 114.554 -0.135 0.000 3.186 369 T HA 0.298 4.646 4.350 -0.004 0.000 0.320 369 T C 0.062 174.697 174.700 -0.108 0.000 0.955 369 T CA -0.731 61.313 62.100 -0.093 0.000 1.030 369 T CB 0.608 69.442 68.868 -0.057 0.000 1.013 369 T HN 0.475 nan 8.240 nan 0.000 0.454 370 R N 3.259 123.707 120.500 -0.086 0.000 3.039 370 R HA 0.313 4.651 4.340 -0.004 0.000 0.336 370 R C -0.143 176.150 176.300 -0.011 0.000 1.258 370 R CA -0.715 55.352 56.100 -0.053 0.000 1.125 370 R CB 0.025 30.303 30.300 -0.037 0.000 1.427 370 R HN 0.436 nan 8.270 nan 0.000 0.588 371 D N 0.000 120.393 120.400 -0.012 0.000 6.856 371 D HA 0.000 4.638 4.640 -0.004 0.000 0.175 371 D CA 0.000 54.000 54.000 0.000 0.000 0.868 371 D CB 0.000 40.798 40.800 -0.003 0.000 0.688 371 D HN 0.000 nan 8.370 nan 0.000 0.683