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 1nm5_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 ANSMDILSSQ SNLAGYRAVI DATA SEQUENCE DGAYEFARAF PMMMTAAGTV PPARVLVFGV GVAGLQAIAT AKRLGAVVMA DATA SEQUENCE TDVRAATKEQ VESLGGKFIT VXXXXXXXXX XXXXXAKEMG EEFRKKQAEA DATA SEQUENCE VLKELVKTDI AITTALIPGK PAPVLITEEM VTKMKPGSVI IDLAVEAGGN DATA SEQUENCE CPLSEPGKIV VKHGVKIVGH TNVPSRVAAD ASPLFAKNLL NFLTPHVDKD DATA SEQUENCE TKTLVMKLED ETVSGTCVTR DGAI 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 0.000 176.373 176.300 0.122 0.000 1.140 1 M CA 0.000 55.307 55.300 0.012 0.000 0.988 1 M CB 0.000 32.550 32.600 -0.083 0.000 1.302 2 K N 3.754 124.238 120.400 0.141 0.000 2.221 2 K HA 0.728 5.045 4.320 -0.004 0.000 0.258 2 K C -1.434 175.205 176.600 0.065 0.000 0.944 2 K CA -0.701 55.653 56.287 0.112 0.000 0.823 2 K CB 2.647 35.173 32.500 0.043 0.000 1.113 2 K HN 0.644 nan 8.250 nan 0.000 0.431 3 I N 1.768 122.297 120.570 -0.069 0.000 2.474 3 I HA 0.538 4.706 4.170 -0.004 0.000 0.294 3 I C -1.205 174.783 176.117 -0.215 0.000 1.005 3 I CA -0.471 60.644 61.300 -0.308 0.000 1.113 3 I CB 1.497 38.999 38.000 -0.831 0.000 1.289 3 I HN 0.781 nan 8.210 nan 0.000 0.436 4 A N 7.394 130.117 122.820 -0.162 0.000 2.413 4 A HA 0.873 5.191 4.320 -0.004 0.000 0.307 4 A C -1.318 176.256 177.584 -0.017 0.000 1.087 4 A CA -0.494 51.500 52.037 -0.071 0.000 0.750 4 A CB 1.464 20.449 19.000 -0.025 0.000 1.296 4 A HN 0.597 nan 8.150 nan 0.000 0.423 5 I N 2.510 123.093 120.570 0.021 0.000 2.497 5 I HA 0.393 4.561 4.170 -0.004 0.000 0.284 5 I C -2.438 173.712 176.117 0.055 0.000 1.060 5 I CA -1.446 59.903 61.300 0.081 0.000 1.071 5 I CB 2.692 40.761 38.000 0.115 0.000 1.216 5 I HN 0.468 nan 8.210 nan 0.000 0.442 6 P HA 0.238 nan 4.420 nan 0.000 0.281 6 P C -0.858 176.457 177.300 0.024 0.000 1.281 6 P CA -0.760 62.359 63.100 0.033 0.000 0.811 6 P CB 1.112 32.830 31.700 0.030 0.000 1.154 7 K N 0.837 121.245 120.400 0.012 0.000 2.258 7 K HA 0.088 4.406 4.320 -0.004 0.000 0.264 7 K C 0.056 176.652 176.600 -0.007 0.000 1.007 7 K CA -0.024 56.264 56.287 0.001 0.000 0.941 7 K CB 0.306 32.805 32.500 -0.001 0.000 0.966 7 K HN 0.395 nan 8.250 nan 0.000 0.480 8 E N 3.501 123.689 120.200 -0.020 0.000 2.167 8 E HA 0.095 4.442 4.350 -0.004 0.000 0.284 8 E C 0.566 177.150 176.600 -0.027 0.000 1.016 8 E CA -0.319 56.062 56.400 -0.032 0.000 0.817 8 E CB 1.161 30.827 29.700 -0.057 0.000 1.080 8 E HN 0.367 nan 8.360 nan 0.000 0.397 9 R N 1.685 122.172 120.500 -0.023 0.000 2.265 9 R HA 0.114 4.452 4.340 -0.004 0.000 0.194 9 R C 0.454 176.741 176.300 -0.021 0.000 0.931 9 R CA 0.116 56.205 56.100 -0.018 0.000 1.032 9 R CB 0.213 30.506 30.300 -0.012 0.000 0.980 9 R HN 0.343 nan 8.270 nan 0.000 0.497 10 R N 2.329 122.812 120.500 -0.029 0.000 2.537 10 R HA 0.116 4.454 4.340 -0.004 0.000 0.280 10 R C -2.078 174.205 176.300 -0.028 0.000 1.058 10 R CA -1.544 54.537 56.100 -0.031 0.000 1.057 10 R CB -0.267 30.008 30.300 -0.042 0.000 0.973 10 R HN -0.069 nan 8.270 nan 0.000 0.438 11 P HA -0.075 nan 4.420 nan 0.000 0.261 11 P C 0.736 178.024 177.300 -0.020 0.000 1.183 11 P CA 0.845 63.934 63.100 -0.018 0.000 0.761 11 P CB 0.526 32.218 31.700 -0.013 0.000 0.785 12 G N 2.324 111.112 108.800 -0.020 0.000 2.241 12 G HA2 -0.260 3.698 3.960 -0.004 0.000 0.244 12 G HA3 -0.260 3.698 3.960 -0.004 0.000 0.244 12 G C 0.249 175.130 174.900 -0.032 0.000 0.998 12 G CA -0.005 45.081 45.100 -0.022 0.000 0.621 12 G HN 0.619 nan 8.290 nan 0.000 0.519 13 E N 1.822 121.999 120.200 -0.039 0.000 2.159 13 E HA 0.408 4.756 4.350 -0.004 0.000 0.272 13 E C 0.676 177.245 176.600 -0.051 0.000 1.138 13 E CA -0.065 56.303 56.400 -0.053 0.000 0.915 13 E CB 0.168 29.829 29.700 -0.064 0.000 1.028 13 E HN 0.314 nan 8.360 nan 0.000 0.423 14 D N 3.967 124.336 120.400 -0.052 0.000 2.369 14 D HA 0.049 4.687 4.640 -0.004 0.000 0.211 14 D C 0.126 176.395 176.300 -0.053 0.000 1.077 14 D CA 0.033 54.006 54.000 -0.045 0.000 0.842 14 D CB 0.384 41.161 40.800 -0.038 0.000 0.947 14 D HN 0.306 nan 8.370 nan 0.000 0.509 15 R N 0.391 120.844 120.500 -0.078 0.000 2.637 15 R HA 0.448 4.786 4.340 -0.004 0.000 0.269 15 R C -0.315 175.926 176.300 -0.099 0.000 1.089 15 R CA -0.207 55.832 56.100 -0.101 0.000 1.177 15 R CB 1.623 31.822 30.300 -0.168 0.000 1.091 15 R HN -0.163 nan 8.270 nan 0.000 0.540 16 V N 0.213 120.075 119.914 -0.087 0.000 2.888 16 V HA 0.451 4.569 4.120 -0.004 0.000 0.309 16 V C -0.873 175.209 176.094 -0.019 0.000 1.114 16 V CA -0.499 61.774 62.300 -0.046 0.000 0.940 16 V CB 2.079 33.901 31.823 -0.001 0.000 1.021 16 V HN 0.886 nan 8.190 nan 0.000 0.426 17 A N 6.135 128.974 122.820 0.032 0.000 3.117 17 A HA 0.672 4.989 4.320 -0.004 0.000 0.255 17 A C -0.293 177.437 177.584 0.244 0.000 1.583 17 A CA 0.211 52.336 52.037 0.148 0.000 1.234 17 A CB -0.884 18.234 19.000 0.196 0.000 1.076 17 A HN 0.914 nan 8.150 nan 0.000 0.653 18 I N -0.816 119.859 120.570 0.174 0.000 2.947 18 I HA 0.516 4.684 4.170 -0.004 0.000 0.301 18 I C -0.712 175.477 176.117 0.119 0.000 1.453 18 I CA 0.170 61.581 61.300 0.185 0.000 0.984 18 I CB 2.246 40.339 38.000 0.155 0.000 1.333 18 I HN 0.280 nan 8.210 nan 0.000 0.475 19 S N 4.306 120.075 115.700 0.115 0.000 2.565 19 S HA 0.663 5.131 4.470 -0.004 0.000 0.269 19 S C -2.733 171.909 174.600 0.069 0.000 1.153 19 S CA -1.034 57.212 58.200 0.077 0.000 0.835 19 S CB 1.874 65.116 63.200 0.069 0.000 1.122 19 S HN 0.364 nan 8.310 nan 0.000 0.462 20 P HA -0.178 nan 4.420 nan 0.000 0.216 20 P C 1.415 178.742 177.300 0.046 0.000 1.157 20 P CA 1.798 64.922 63.100 0.041 0.000 0.880 20 P CB 0.076 31.794 31.700 0.030 0.000 0.791 21 E N -0.487 119.742 120.200 0.048 0.000 2.077 21 E HA -0.146 4.201 4.350 -0.004 0.000 0.193 21 E C 1.728 178.367 176.600 0.066 0.000 0.989 21 E CA 1.184 57.613 56.400 0.049 0.000 0.800 21 E CB -0.371 29.355 29.700 0.043 0.000 0.746 21 E HN -0.029 nan 8.360 nan 0.000 0.452 22 V N 0.442 120.409 119.914 0.089 0.000 2.453 22 V HA -0.182 3.935 4.120 -0.004 0.000 0.247 22 V C 2.388 178.544 176.094 0.103 0.000 1.048 22 V CA 1.097 63.474 62.300 0.127 0.000 1.049 22 V CB 0.083 32.024 31.823 0.197 0.000 0.672 22 V HN 0.214 nan 8.190 nan 0.000 0.457 23 V N -0.134 119.826 119.914 0.076 0.000 2.332 23 V HA -0.306 3.812 4.120 -0.004 0.000 0.248 23 V C 2.519 178.639 176.094 0.043 0.000 1.055 23 V CA 2.041 64.367 62.300 0.042 0.000 1.038 23 V CB -0.655 31.188 31.823 0.034 0.000 0.651 23 V HN 0.523 nan 8.190 nan 0.000 0.450 24 K N -0.309 120.119 120.400 0.047 0.000 2.026 24 K HA -0.164 4.154 4.320 -0.004 0.000 0.208 24 K C 2.247 178.877 176.600 0.050 0.000 1.048 24 K CA 1.106 57.418 56.287 0.042 0.000 0.929 24 K CB -0.203 32.318 32.500 0.036 0.000 0.713 24 K HN 0.307 nan 8.250 nan 0.000 0.439 25 K N 0.914 121.351 120.400 0.062 0.000 2.217 25 K HA -0.032 4.286 4.320 -0.004 0.000 0.202 25 K C 2.105 178.763 176.600 0.097 0.000 1.051 25 K CA 0.723 57.053 56.287 0.072 0.000 0.952 25 K CB -0.075 32.472 32.500 0.079 0.000 0.736 25 K HN 0.193 nan 8.250 nan 0.000 0.453 26 L N 0.272 121.555 121.223 0.099 0.000 2.131 26 L HA -0.104 4.234 4.340 -0.004 0.000 0.206 26 L C 2.287 179.268 176.870 0.185 0.000 1.087 26 L CA 0.483 55.414 54.840 0.151 0.000 0.767 26 L CB -0.316 41.739 42.059 -0.008 0.000 0.917 26 L HN -0.144 nan 8.230 nan 0.000 0.441 27 V N 0.133 120.106 119.914 0.098 0.000 2.307 27 V HA -0.187 3.931 4.120 -0.004 0.000 0.245 27 V C 2.546 178.667 176.094 0.046 0.000 1.045 27 V CA 2.005 64.347 62.300 0.070 0.000 1.024 27 V CB -1.161 30.687 31.823 0.041 0.000 0.651 27 V HN 0.557 nan 8.190 nan 0.000 0.449 28 G N -0.970 107.856 108.800 0.043 0.000 2.509 28 G HA2 -0.135 3.823 3.960 -0.004 0.000 0.218 28 G HA3 -0.135 3.823 3.960 -0.004 0.000 0.218 28 G C 1.510 176.421 174.900 0.017 0.000 1.124 28 G CA 0.323 45.438 45.100 0.024 0.000 0.776 28 G HN 0.462 nan 8.290 nan 0.000 0.547 29 L N -0.607 120.645 121.223 0.048 0.000 2.418 29 L HA 0.232 4.570 4.340 -0.004 0.000 0.218 29 L C 2.083 178.883 176.870 -0.117 0.000 1.125 29 L CA 0.853 55.706 54.840 0.023 0.000 0.835 29 L CB 0.236 42.390 42.059 0.159 0.000 0.953 29 L HN 0.413 nan 8.230 nan 0.000 0.454 30 G N -1.228 107.503 108.800 -0.116 0.000 2.205 30 G HA2 -0.217 3.740 3.960 -0.004 0.000 0.180 30 G HA3 -0.217 3.740 3.960 -0.004 0.000 0.180 30 G C 0.055 174.789 174.900 -0.276 0.000 1.004 30 G CA -0.656 44.310 45.100 -0.222 0.000 0.670 30 G HN 0.079 nan 8.290 nan 0.000 0.496 31 F N 2.011 121.925 119.950 -0.060 0.000 2.389 31 F HA 0.581 5.105 4.527 -0.005 0.000 0.337 31 F C 0.965 176.727 175.800 -0.064 0.000 1.112 31 F CA -0.428 57.527 58.000 -0.076 0.000 1.192 31 F CB 0.759 39.685 39.000 -0.123 0.000 1.185 31 F HN 0.044 nan 8.300 nan 0.000 0.552 32 E N 0.973 121.256 120.200 0.138 0.000 2.266 32 E HA 0.489 4.837 4.350 -0.004 0.000 0.277 32 E C -1.192 175.438 176.600 0.050 0.000 1.018 32 E CA -0.685 55.757 56.400 0.069 0.000 0.840 32 E CB 1.714 31.436 29.700 0.037 0.000 1.082 32 E HN 0.239 nan 8.360 nan 0.000 0.395 33 V N 4.425 124.346 119.914 0.011 0.000 2.378 33 V HA 0.340 4.458 4.120 -0.004 0.000 0.288 33 V C -0.477 175.602 176.094 -0.025 0.000 1.016 33 V CA -0.670 61.608 62.300 -0.038 0.000 0.840 33 V CB 0.559 32.353 31.823 -0.048 0.000 0.994 33 V HN 0.490 nan 8.190 nan 0.000 0.431 34 I N 5.051 125.601 120.570 -0.034 0.000 2.460 34 I HA 0.717 4.885 4.170 -0.004 0.000 0.298 34 I C -0.347 175.762 176.117 -0.013 0.000 0.989 34 I CA -0.707 60.584 61.300 -0.016 0.000 1.173 34 I CB 2.002 39.996 38.000 -0.010 0.000 1.338 34 I HN 0.267 nan 8.210 nan 0.000 0.456 35 V N 3.878 123.792 119.914 0.000 0.000 2.760 35 V HA 0.306 4.423 4.120 -0.004 0.000 0.309 35 V C -0.168 175.933 176.094 0.012 0.000 1.077 35 V CA -0.851 61.455 62.300 0.011 0.000 0.910 35 V CB 1.927 33.760 31.823 0.017 0.000 1.008 35 V HN 0.787 nan 8.190 nan 0.000 0.424 36 E N 2.432 122.641 120.200 0.015 0.000 2.398 36 E HA 0.083 4.431 4.350 -0.004 0.000 0.263 36 E C 0.122 176.728 176.600 0.010 0.000 1.046 36 E CA -0.237 56.169 56.400 0.011 0.000 0.908 36 E CB 0.703 30.410 29.700 0.012 0.000 0.963 36 E HN 0.716 nan 8.360 nan 0.000 0.431 37 Q N 2.652 122.457 119.800 0.008 0.000 2.247 37 Q HA 0.011 4.348 4.340 -0.004 0.000 0.288 37 Q C 0.471 176.474 176.000 0.005 0.000 1.079 37 Q CA 0.966 56.773 55.803 0.006 0.000 0.932 37 Q CB 0.044 28.785 28.738 0.005 0.000 1.133 37 Q HN 0.856 nan 8.270 nan 0.000 0.377 38 G N 2.781 111.584 108.800 0.006 0.000 2.160 38 G HA2 -0.336 3.622 3.960 -0.004 0.000 0.251 38 G HA3 -0.336 3.622 3.960 -0.004 0.000 0.251 38 G C 0.586 175.487 174.900 0.003 0.000 1.008 38 G CA 0.389 45.491 45.100 0.004 0.000 0.724 38 G HN 0.926 nan 8.290 nan 0.000 0.514 39 A N -0.312 122.511 122.820 0.006 0.000 2.016 39 A HA 0.466 4.784 4.320 -0.004 0.000 0.217 39 A C 2.424 180.010 177.584 0.004 0.000 1.162 39 A CA 2.047 54.088 52.037 0.006 0.000 0.662 39 A CB -0.239 18.769 19.000 0.014 0.000 0.812 39 A HN 1.539 nan 8.150 nan 0.000 0.450 40 G N -1.091 107.714 108.800 0.007 0.000 3.141 40 G HA2 0.252 4.210 3.960 -0.004 0.000 0.218 40 G HA3 0.252 4.210 3.960 -0.004 0.000 0.218 40 G C 1.098 175.998 174.900 0.001 0.000 1.170 40 G CA 0.628 45.732 45.100 0.006 0.000 0.769 40 G HN 0.192 nan 8.290 nan 0.000 0.546 41 V N 1.357 121.270 119.914 -0.002 0.000 2.332 41 V HA -0.125 3.993 4.120 -0.004 0.000 0.248 41 V C 2.945 179.034 176.094 -0.008 0.000 1.055 41 V CA 2.429 64.727 62.300 -0.004 0.000 1.038 41 V CB -0.501 31.320 31.823 -0.004 0.000 0.651 41 V HN 0.420 nan 8.190 nan 0.000 0.450 42 G N -1.280 107.512 108.800 -0.012 0.000 2.511 42 G HA2 0.032 3.990 3.960 -0.004 0.000 0.217 42 G HA3 0.032 3.990 3.960 -0.004 0.000 0.217 42 G C 1.368 176.258 174.900 -0.017 0.000 1.133 42 G CA 0.680 45.770 45.100 -0.017 0.000 0.792 42 G HN 0.617 nan 8.290 nan 0.000 0.539 43 A N 0.060 122.872 122.820 -0.014 0.000 2.307 43 A HA 0.477 4.795 4.320 -0.004 0.000 0.218 43 A C 1.570 179.151 177.584 -0.005 0.000 1.228 43 A CA 0.971 53.002 52.037 -0.010 0.000 0.857 43 A CB -0.240 18.756 19.000 -0.006 0.000 0.897 43 A HN 0.668 nan 8.150 nan 0.000 0.495 44 S N -1.269 114.428 115.700 -0.005 0.000 3.587 44 S HA -0.175 4.293 4.470 -0.004 0.000 0.337 44 S C 0.039 174.640 174.600 0.003 0.000 1.119 44 S CA 1.070 59.269 58.200 -0.002 0.000 0.976 44 S CB -2.153 61.045 63.200 -0.003 0.000 0.922 44 S HN 0.599 nan 8.310 nan 0.000 0.503 45 I N 2.454 123.027 120.570 0.005 0.000 2.312 45 I HA 0.268 4.436 4.170 -0.004 0.000 0.290 45 I C 1.049 177.171 176.117 0.010 0.000 1.008 45 I CA -0.263 61.043 61.300 0.011 0.000 1.226 45 I CB 1.317 39.327 38.000 0.017 0.000 1.371 45 I HN 0.313 nan 8.210 nan 0.000 0.468 46 T N 0.413 114.972 114.554 0.010 0.000 2.874 46 T HA 0.195 4.543 4.350 -0.004 0.000 0.281 46 T C 0.734 175.440 174.700 0.011 0.000 0.994 46 T CA -0.698 61.407 62.100 0.008 0.000 1.015 46 T CB 1.524 70.396 68.868 0.007 0.000 1.028 46 T HN 0.429 nan 8.240 nan 0.000 0.523 47 D N 0.576 120.982 120.400 0.009 0.000 2.149 47 D HA -0.044 4.594 4.640 -0.004 0.000 0.201 47 D C 1.570 177.876 176.300 0.010 0.000 0.972 47 D CA 1.150 55.156 54.000 0.010 0.000 0.835 47 D CB -0.311 40.494 40.800 0.008 0.000 0.966 47 D HN 0.720 nan 8.370 nan 0.000 0.476 48 D N 0.141 120.546 120.400 0.009 0.000 2.144 48 D HA -0.065 4.573 4.640 -0.004 0.000 0.199 48 D C 1.915 178.221 176.300 0.010 0.000 0.984 48 D CA 1.255 55.260 54.000 0.008 0.000 0.834 48 D CB 0.081 40.885 40.800 0.007 0.000 0.955 48 D HN 0.120 nan 8.370 nan 0.000 0.465 49 A N -0.328 122.499 122.820 0.011 0.000 2.016 49 A HA -0.039 4.279 4.320 -0.004 0.000 0.217 49 A C 1.785 179.379 177.584 0.016 0.000 1.162 49 A CA 0.582 52.627 52.037 0.013 0.000 0.662 49 A CB -0.243 18.765 19.000 0.013 0.000 0.812 49 A HN 0.155 nan 8.150 nan 0.000 0.450 50 L N -0.340 120.893 121.223 0.017 0.000 2.109 50 L HA -0.052 4.285 4.340 -0.004 0.000 0.207 50 L C 2.562 179.442 176.870 0.016 0.000 1.086 50 L CA 2.175 57.026 54.840 0.020 0.000 0.760 50 L CB -1.418 40.653 42.059 0.020 0.000 0.910 50 L HN 0.331 nan 8.230 nan 0.000 0.437 51 T N -0.453 114.109 114.554 0.013 0.000 2.777 51 T HA -0.121 4.227 4.350 -0.004 0.000 0.266 51 T C 1.858 176.565 174.700 0.012 0.000 1.040 51 T CA 1.237 63.343 62.100 0.011 0.000 1.141 51 T CB -0.202 68.671 68.868 0.009 0.000 0.868 51 T HN 0.384 nan 8.240 nan 0.000 0.444 52 A N 0.948 123.775 122.820 0.012 0.000 2.119 52 A HA 0.365 4.683 4.320 -0.004 0.000 0.217 52 A C 2.423 180.015 177.584 0.014 0.000 1.153 52 A CA 1.332 53.376 52.037 0.012 0.000 0.692 52 A CB -0.614 18.393 19.000 0.011 0.000 0.799 52 A HN 0.481 nan 8.150 nan 0.000 0.458 53 A N -1.734 121.096 122.820 0.017 0.000 2.123 53 A HA 0.410 4.728 4.320 -0.004 0.000 0.214 53 A C 1.654 179.250 177.584 0.020 0.000 1.152 53 A CA 1.336 53.385 52.037 0.020 0.000 0.728 53 A CB -0.484 18.532 19.000 0.025 0.000 0.814 53 A HN 1.750 nan 8.150 nan 0.000 0.464 54 G N -2.468 106.342 108.800 0.016 0.000 2.145 54 G HA2 0.283 4.241 3.960 -0.004 0.000 0.145 54 G HA3 0.283 4.241 3.960 -0.004 0.000 0.145 54 G C 0.178 175.087 174.900 0.014 0.000 1.017 54 G CA 0.088 45.197 45.100 0.015 0.000 0.682 54 G HN 1.321 nan 8.290 nan 0.000 0.504 55 A N -0.112 122.715 122.820 0.012 0.000 2.256 55 A HA 0.966 5.284 4.320 -0.004 0.000 0.318 55 A C 0.694 178.283 177.584 0.007 0.000 1.103 55 A CA 0.546 52.588 52.037 0.008 0.000 0.860 55 A CB 0.792 19.795 19.000 0.006 0.000 1.182 55 A HN 1.438 nan 8.150 nan 0.000 0.501 56 T N -1.004 113.553 114.554 0.005 0.000 2.945 56 T HA 0.696 5.044 4.350 -0.004 0.000 0.286 56 T C -0.293 174.410 174.700 0.005 0.000 1.025 56 T CA -0.374 61.729 62.100 0.005 0.000 1.039 56 T CB 0.848 69.719 68.868 0.005 0.000 1.068 56 T HN 0.381 nan 8.240 nan 0.000 0.497 57 I N 1.312 121.886 120.570 0.005 0.000 2.412 57 I HA 0.609 4.777 4.170 -0.004 0.000 0.296 57 I C 0.362 176.482 176.117 0.005 0.000 0.987 57 I CA -1.019 60.285 61.300 0.006 0.000 1.180 57 I CB 1.525 39.529 38.000 0.007 0.000 1.340 57 I HN 0.885 nan 8.210 nan 0.000 0.455 58 A N 3.723 126.547 122.820 0.005 0.000 2.312 58 A HA 0.529 4.847 4.320 -0.004 0.000 0.326 58 A C 0.807 178.394 177.584 0.005 0.000 1.172 58 A CA -0.462 51.578 52.037 0.005 0.000 0.821 58 A CB 0.945 19.948 19.000 0.005 0.000 1.166 58 A HN 0.760 nan 8.150 nan 0.000 0.493 59 S N 0.067 115.770 115.700 0.005 0.000 2.402 59 S HA 0.014 4.482 4.470 -0.004 0.000 0.229 59 S C 1.068 175.671 174.600 0.005 0.000 1.021 59 S CA 1.520 59.722 58.200 0.004 0.000 0.974 59 S CB -0.175 63.027 63.200 0.004 0.000 0.800 59 S HN 1.133 nan 8.310 nan 0.000 0.484 60 T N -1.541 113.016 114.554 0.005 0.000 2.864 60 T HA 0.673 5.021 4.350 -0.004 0.000 0.299 60 T C 0.869 175.573 174.700 0.007 0.000 1.166 60 T CA -0.178 61.925 62.100 0.005 0.000 1.007 60 T CB 1.356 70.227 68.868 0.005 0.000 1.219 60 T HN -0.066 nan 8.240 nan 0.000 0.506 61 A N 1.561 124.385 122.820 0.007 0.000 1.908 61 A HA 0.200 4.517 4.320 -0.004 0.000 0.218 61 A C 2.580 180.170 177.584 0.010 0.000 1.181 61 A CA 2.471 54.514 52.037 0.009 0.000 0.627 61 A CB -1.504 17.501 19.000 0.009 0.000 0.818 61 A HN 1.384 nan 8.150 nan 0.000 0.445 62 A N -1.058 121.767 122.820 0.009 0.000 1.933 62 A HA -0.204 4.114 4.320 -0.004 0.000 0.218 62 A C 2.138 179.727 177.584 0.009 0.000 1.175 62 A CA 1.617 53.659 52.037 0.009 0.000 0.628 62 A CB -0.508 18.497 19.000 0.007 0.000 0.814 62 A HN 0.657 nan 8.150 nan 0.000 0.444 63 Q N -0.884 118.921 119.800 0.008 0.000 2.123 63 Q HA -0.056 4.281 4.340 -0.004 0.000 0.199 63 Q C 2.461 178.465 176.000 0.007 0.000 0.966 63 Q CA 1.066 56.873 55.803 0.007 0.000 0.845 63 Q CB -0.324 28.418 28.738 0.006 0.000 0.907 63 Q HN 0.689 nan 8.270 nan 0.000 0.439 64 A N 0.702 123.527 122.820 0.008 0.000 1.883 64 A HA -0.171 4.147 4.320 -0.004 0.000 0.217 64 A C 1.830 179.418 177.584 0.007 0.000 1.186 64 A CA 1.268 53.309 52.037 0.007 0.000 0.624 64 A CB -0.297 18.708 19.000 0.009 0.000 0.822 64 A HN 0.238 nan 8.150 nan 0.000 0.444 65 L N 0.435 121.665 121.223 0.011 0.000 2.509 65 L HA 0.017 4.355 4.340 -0.004 0.000 0.222 65 L C 2.643 179.522 176.870 0.015 0.000 1.123 65 L CA 1.738 56.587 54.840 0.015 0.000 0.856 65 L CB -0.584 41.488 42.059 0.020 0.000 0.985 65 L HN 0.584 nan 8.230 nan 0.000 0.456 66 S N -1.114 114.593 115.700 0.012 0.000 2.428 66 S HA -0.139 4.329 4.470 -0.004 0.000 0.230 66 S C 1.412 176.020 174.600 0.013 0.000 1.014 66 S CA 0.654 58.861 58.200 0.012 0.000 0.957 66 S CB -0.154 63.052 63.200 0.010 0.000 0.784 66 S HN 0.606 nan 8.310 nan 0.000 0.499 67 Q N 0.465 120.273 119.800 0.012 0.000 2.139 67 Q HA 0.494 4.832 4.340 -0.004 0.000 0.219 67 Q C -0.139 175.871 176.000 0.018 0.000 0.805 67 Q CA -0.076 55.736 55.803 0.014 0.000 1.024 67 Q CB 1.016 29.761 28.738 0.012 0.000 1.163 67 Q HN 0.584 nan 8.270 nan 0.000 0.485 68 A N 1.300 124.129 122.820 0.016 0.000 2.396 68 A HA 0.082 4.400 4.320 -0.004 0.000 0.279 68 A C 0.404 178.004 177.584 0.027 0.000 1.165 68 A CA -0.256 51.789 52.037 0.014 0.000 0.824 68 A CB 0.217 19.216 19.000 -0.001 0.000 1.100 68 A HN 0.153 nan 8.150 nan 0.000 0.516 69 D N 1.061 121.486 120.400 0.042 0.000 2.312 69 D HA -0.008 4.629 4.640 -0.004 0.000 0.211 69 D C 0.278 176.620 176.300 0.069 0.000 0.964 69 D CA 1.389 55.426 54.000 0.061 0.000 0.877 69 D CB 0.475 41.323 40.800 0.081 0.000 0.924 69 D HN 0.352 nan 8.370 nan 0.000 0.515 70 V N 0.693 120.625 119.914 0.030 0.000 2.711 70 V HA 0.295 4.413 4.120 -0.004 0.000 0.304 70 V C -1.295 174.766 176.094 -0.056 0.000 1.097 70 V CA -0.642 61.661 62.300 0.004 0.000 0.906 70 V CB 2.248 34.041 31.823 -0.050 0.000 1.015 70 V HN -0.269 nan 8.190 nan 0.000 0.427 71 V N 6.572 126.519 119.914 0.055 0.000 2.513 71 V HA 0.613 4.731 4.120 -0.004 0.000 0.299 71 V C -1.047 175.231 176.094 0.306 0.000 1.035 71 V CA -0.503 61.855 62.300 0.097 0.000 0.889 71 V CB 2.076 33.963 31.823 0.107 0.000 0.988 71 V HN 0.880 nan 8.190 nan 0.000 0.440 72 W N 4.039 125.359 121.300 0.034 0.000 2.411 72 W HA 0.621 5.278 4.660 -0.004 0.000 0.317 72 W C 0.027 176.586 176.519 0.068 0.000 1.030 72 W CA -1.286 56.099 57.345 0.067 0.000 1.239 72 W CB 1.282 30.771 29.460 0.049 0.000 1.304 72 W HN 0.380 nan 8.180 nan 0.000 0.437 73 K N 1.742 122.298 120.400 0.259 0.000 2.328 73 K HA 0.465 4.783 4.320 -0.004 0.000 0.246 73 K C 0.516 177.159 176.600 0.071 0.000 0.955 73 K CA -0.720 55.646 56.287 0.131 0.000 0.817 73 K CB 3.181 35.738 32.500 0.094 0.000 1.208 73 K HN 0.067 nan 8.250 nan 0.000 0.432 74 V N 1.014 120.866 119.914 -0.104 0.000 2.239 74 V HA -0.141 3.977 4.120 -0.004 0.000 0.242 74 V C 0.911 176.892 176.094 -0.188 0.000 1.038 74 V CA 1.398 63.445 62.300 -0.422 0.000 1.002 74 V CB -0.170 31.334 31.823 -0.532 0.000 0.641 74 V HN 0.661 nan 8.190 nan 0.000 0.449 75 Q N -0.272 119.460 119.800 -0.113 0.000 2.194 75 Q HA 0.373 4.711 4.340 -0.004 0.000 0.245 75 Q C 0.074 176.063 176.000 -0.018 0.000 0.993 75 Q CA -0.823 54.937 55.803 -0.070 0.000 0.930 75 Q CB 1.273 29.946 28.738 -0.108 0.000 1.238 75 Q HN 0.490 nan 8.270 nan 0.000 0.486 76 R N 1.338 121.820 120.500 -0.030 0.000 2.543 76 R HA 0.255 4.593 4.340 -0.004 0.000 0.277 76 R C -2.410 173.886 176.300 -0.006 0.000 1.074 76 R CA -1.335 54.764 56.100 -0.002 0.000 1.076 76 R CB -0.068 30.225 30.300 -0.011 0.000 0.993 76 R HN 0.238 nan 8.270 nan 0.000 0.459 77 P HA 0.041 nan 4.420 nan 0.000 0.271 77 P C -0.374 176.926 177.300 -0.000 0.000 1.216 77 P CA -0.038 63.067 63.100 0.008 0.000 0.776 77 P CB 0.726 32.438 31.700 0.020 0.000 0.881 78 M N 1.524 121.121 119.600 -0.004 0.000 2.198 78 M HA 0.196 4.673 4.480 -0.004 0.000 0.315 78 M C 1.252 177.551 176.300 -0.002 0.000 1.134 78 M CA 0.530 55.826 55.300 -0.006 0.000 1.171 78 M CB 0.159 32.755 32.600 -0.008 0.000 1.413 78 M HN 0.425 nan 8.290 nan 0.000 0.467 79 T N -1.710 112.842 114.554 -0.004 0.000 2.919 79 T HA 0.658 5.006 4.350 -0.004 0.000 0.282 79 T C 0.887 175.586 174.700 -0.002 0.000 1.020 79 T CA -0.504 61.595 62.100 -0.002 0.000 0.994 79 T CB 1.280 70.146 68.868 -0.003 0.000 1.180 79 T HN 0.636 nan 8.240 nan 0.000 0.566 80 A N -0.106 122.713 122.820 -0.001 0.000 1.908 80 A HA -0.086 4.232 4.320 -0.004 0.000 0.218 80 A C 2.138 179.721 177.584 -0.002 0.000 1.181 80 A CA 1.654 53.690 52.037 -0.001 0.000 0.627 80 A CB -1.153 17.847 19.000 -0.000 0.000 0.818 80 A HN 0.955 nan 8.150 nan 0.000 0.445 81 E N -0.331 119.867 120.200 -0.003 0.000 2.331 81 E HA -0.190 4.157 4.350 -0.004 0.000 0.199 81 E C 1.430 178.027 176.600 -0.005 0.000 1.008 81 E CA 1.206 57.604 56.400 -0.004 0.000 0.843 81 E CB -0.034 29.664 29.700 -0.004 0.000 0.761 81 E HN 0.790 nan 8.360 nan 0.000 0.507 82 E N -1.611 118.585 120.200 -0.006 0.000 2.431 82 E HA 0.140 4.488 4.350 -0.004 0.000 0.200 82 E C 0.963 177.559 176.600 -0.007 0.000 0.995 82 E CA 0.300 56.696 56.400 -0.007 0.000 0.915 82 E CB 1.161 30.855 29.700 -0.010 0.000 0.930 82 E HN 0.273 nan 8.360 nan 0.000 0.496 83 G N 0.880 109.677 108.800 -0.005 0.000 1.884 83 G HA2 -0.174 3.784 3.960 -0.004 0.000 0.053 83 G HA3 -0.174 3.784 3.960 -0.004 0.000 0.053 83 G C -0.262 174.637 174.900 -0.003 0.000 0.780 83 G CA -0.206 44.892 45.100 -0.004 0.000 1.118 83 G HN 0.081 nan 8.290 nan 0.000 0.344 84 T N 1.450 116.002 114.554 -0.003 0.000 2.884 84 T HA 0.441 4.789 4.350 -0.004 0.000 0.298 84 T C -0.866 173.834 174.700 -0.000 0.000 0.998 84 T CA 0.463 62.562 62.100 -0.001 0.000 1.124 84 T CB 0.914 69.782 68.868 -0.001 0.000 0.931 84 T HN 0.420 nan 8.240 nan 0.000 0.531 85 D N 3.650 124.050 120.400 0.001 0.000 2.456 85 D HA 0.215 4.853 4.640 -0.004 0.000 0.219 85 D C 0.964 177.267 176.300 0.005 0.000 1.126 85 D CA -0.191 53.811 54.000 0.002 0.000 0.890 85 D CB 0.737 41.539 40.800 0.003 0.000 1.025 85 D HN 0.667 nan 8.370 nan 0.000 0.511 86 E N 1.705 121.909 120.200 0.006 0.000 2.122 86 E HA -0.059 4.289 4.350 -0.004 0.000 0.190 86 E C 1.995 178.603 176.600 0.014 0.000 0.977 86 E CA 0.378 56.784 56.400 0.010 0.000 0.820 86 E CB 0.439 30.145 29.700 0.010 0.000 0.770 86 E HN 0.310 nan 8.360 nan 0.000 0.462 87 V N 1.872 121.793 119.914 0.012 0.000 2.380 87 V HA -0.326 3.792 4.120 -0.004 0.000 0.251 87 V C 2.385 178.487 176.094 0.014 0.000 1.063 87 V CA 2.010 64.319 62.300 0.014 0.000 1.055 87 V CB -0.743 31.086 31.823 0.010 0.000 0.657 87 V HN 0.319 nan 8.190 nan 0.000 0.455 88 A N -0.475 122.351 122.820 0.011 0.000 2.067 88 A HA -0.083 4.235 4.320 -0.004 0.000 0.219 88 A C 2.136 179.727 177.584 0.011 0.000 1.158 88 A CA 1.491 53.534 52.037 0.010 0.000 0.661 88 A CB -0.426 18.578 19.000 0.007 0.000 0.801 88 A HN 0.571 nan 8.150 nan 0.000 0.452 89 L N -0.631 120.600 121.223 0.013 0.000 2.179 89 L HA 0.103 4.441 4.340 -0.004 0.000 0.208 89 L C 0.474 177.355 176.870 0.017 0.000 1.096 89 L CA -0.002 54.846 54.840 0.014 0.000 0.779 89 L CB -0.521 41.546 42.059 0.014 0.000 0.922 89 L HN 0.227 nan 8.230 nan 0.000 0.443 90 I N 1.092 121.675 120.570 0.021 0.000 2.683 90 I HA -0.072 4.096 4.170 -0.004 0.000 0.286 90 I C 0.939 177.070 176.117 0.023 0.000 1.175 90 I CA 0.322 61.638 61.300 0.026 0.000 1.429 90 I CB 0.290 38.310 38.000 0.033 0.000 1.371 90 I HN 0.082 nan 8.210 nan 0.000 0.569 91 K N 5.036 125.450 120.400 0.024 0.000 2.380 91 K HA 0.000 4.318 4.320 -0.004 0.000 0.267 91 K C 0.088 176.702 176.600 0.022 0.000 0.990 91 K CA -0.261 56.039 56.287 0.021 0.000 0.946 91 K CB 0.453 32.966 32.500 0.022 0.000 0.937 91 K HN 0.467 nan 8.250 nan 0.000 0.491 92 E N 0.682 120.893 120.200 0.018 0.000 2.465 92 E HA -0.008 4.339 4.350 -0.004 0.000 0.260 92 E C 0.554 177.167 176.600 0.021 0.000 0.980 92 E CA 1.612 58.022 56.400 0.017 0.000 0.927 92 E CB 0.225 29.933 29.700 0.013 0.000 0.934 92 E HN 0.737 nan 8.360 nan 0.000 0.459 93 G N 2.477 111.290 108.800 0.021 0.000 2.168 93 G HA2 -0.291 3.667 3.960 -0.004 0.000 0.257 93 G HA3 -0.291 3.667 3.960 -0.004 0.000 0.257 93 G C 0.360 175.283 174.900 0.038 0.000 0.997 93 G CA 0.216 45.331 45.100 0.026 0.000 0.708 93 G HN 0.769 nan 8.290 nan 0.000 0.520 94 A N -1.134 121.711 122.820 0.042 0.000 2.259 94 A HA 0.883 5.201 4.320 -0.004 0.000 0.278 94 A C 0.786 178.417 177.584 0.078 0.000 1.107 94 A CA 0.304 52.376 52.037 0.059 0.000 0.828 94 A CB 1.018 20.050 19.000 0.054 0.000 1.111 94 A HN 1.911 nan 8.150 nan 0.000 0.498 95 V N -0.778 119.205 119.914 0.115 0.000 2.667 95 V HA 0.764 4.882 4.120 -0.004 0.000 0.308 95 V C -0.630 175.583 176.094 0.199 0.000 1.048 95 V CA -0.836 61.569 62.300 0.174 0.000 0.928 95 V CB 1.494 33.484 31.823 0.278 0.000 1.004 95 V HN 0.903 nan 8.190 nan 0.000 0.444 96 L N 6.100 127.455 121.223 0.220 0.000 2.376 96 L HA 0.657 4.995 4.340 -0.004 0.000 0.275 96 L C -1.121 175.931 176.870 0.304 0.000 0.987 96 L CA -0.533 54.440 54.840 0.221 0.000 0.828 96 L CB 1.841 43.975 42.059 0.126 0.000 1.249 96 L HN 0.910 nan 8.230 nan 0.000 0.409 97 M N 6.419 126.236 119.600 0.360 0.000 2.134 97 M HA 0.524 5.002 4.480 -0.004 0.000 0.310 97 M C -0.624 175.783 176.300 0.179 0.000 0.966 97 M CA -0.403 55.080 55.300 0.304 0.000 0.922 97 M CB 1.645 34.462 32.600 0.363 0.000 1.537 97 M HN 0.800 nan 8.290 nan 0.000 0.424 98 C N -0.422 118.961 119.300 0.138 0.000 3.211 98 C HA 0.409 4.867 4.460 -0.004 0.000 0.350 98 C C -0.466 174.652 174.990 0.214 0.000 1.413 98 C CA -1.061 58.074 59.018 0.194 0.000 1.203 98 C CB 1.345 29.189 27.740 0.174 0.000 1.506 98 C HN 0.884 nan 8.230 nan 0.000 0.448 99 H N 1.506 120.694 119.070 0.196 0.000 3.356 99 H HA 0.320 4.874 4.556 -0.003 0.000 0.260 99 H C 0.666 176.027 175.328 0.055 0.000 1.570 99 H CA -0.099 56.024 56.048 0.124 0.000 1.547 99 H CB 0.254 30.108 29.762 0.155 0.000 1.774 99 H HN 0.662 nan 8.280 nan 0.000 0.542 100 L N 3.279 124.663 121.223 0.267 0.000 2.217 100 L HA 0.110 4.448 4.340 -0.004 0.000 0.211 100 L C 1.686 178.613 176.870 0.096 0.000 1.107 100 L CA 1.423 56.340 54.840 0.129 0.000 0.783 100 L CB -0.254 41.857 42.059 0.088 0.000 0.919 100 L HN 0.874 nan 8.230 nan 0.000 0.442 101 G N -1.226 107.691 108.800 0.195 0.000 2.338 101 G HA2 -0.311 3.647 3.960 -0.004 0.000 0.296 101 G HA3 -0.311 3.647 3.960 -0.004 0.000 0.296 101 G C 1.101 176.037 174.900 0.059 0.000 1.040 101 G CA 0.666 45.831 45.100 0.108 0.000 1.004 101 G HN 0.718 nan 8.290 nan 0.000 0.509 102 A N -0.888 121.969 122.820 0.063 0.000 1.930 102 A HA 0.241 4.559 4.320 -0.004 0.000 0.217 102 A C 2.389 179.985 177.584 0.021 0.000 1.175 102 A CA 1.932 53.988 52.037 0.031 0.000 0.627 102 A CB -0.145 18.869 19.000 0.024 0.000 0.815 102 A HN 0.779 nan 8.150 nan 0.000 0.443 103 L N 0.135 121.373 121.223 0.025 0.000 2.141 103 L HA -0.066 4.272 4.340 -0.004 0.000 0.209 103 L C 2.361 179.239 176.870 0.014 0.000 1.094 103 L CA 2.321 57.172 54.840 0.017 0.000 0.763 103 L CB -0.707 41.363 42.059 0.018 0.000 0.908 103 L HN 0.610 nan 8.230 nan 0.000 0.437 104 T N -4.616 109.948 114.554 0.016 0.000 3.176 104 T HA 0.231 4.579 4.350 -0.004 0.000 0.263 104 T C 0.475 175.176 174.700 0.002 0.000 1.021 104 T CA -0.320 61.785 62.100 0.008 0.000 0.905 104 T CB -0.307 68.567 68.868 0.009 0.000 1.057 104 T HN 0.092 nan 8.240 nan 0.000 0.558 105 N N 1.290 119.991 118.700 0.003 0.000 2.725 105 N HA 0.277 5.015 4.740 -0.004 0.000 0.248 105 N C 0.506 176.015 175.510 -0.000 0.000 1.402 105 N CA -0.408 52.641 53.050 -0.002 0.000 0.766 105 N CB 1.262 39.745 38.487 -0.007 0.000 1.223 105 N HN 0.131 nan 8.380 nan 0.000 0.515 106 R N 0.584 121.084 120.500 -0.001 0.000 2.115 106 R HA 0.013 4.351 4.340 -0.004 0.000 0.226 106 R C -0.846 175.453 176.300 -0.002 0.000 1.100 106 R CA 0.878 56.978 56.100 -0.001 0.000 0.980 106 R CB -0.521 29.778 30.300 -0.001 0.000 0.875 106 R HN 0.275 nan 8.270 nan 0.000 0.445 107 P HA -0.101 nan 4.420 nan 0.000 0.218 107 P C 1.466 178.764 177.300 -0.003 0.000 1.149 107 P CA 0.743 63.841 63.100 -0.003 0.000 0.817 107 P CB 0.034 31.732 31.700 -0.004 0.000 0.785 108 V N -0.603 119.309 119.914 -0.002 0.000 2.667 108 V HA -0.127 3.991 4.120 -0.004 0.000 0.252 108 V C 2.133 178.227 176.094 -0.000 0.000 1.065 108 V CA 1.373 63.673 62.300 -0.001 0.000 1.083 108 V CB -0.626 31.197 31.823 -0.000 0.000 0.692 108 V HN -0.092 nan 8.190 nan 0.000 0.468 109 V N 1.164 121.077 119.914 -0.002 0.000 2.453 109 V HA -0.194 3.924 4.120 -0.004 0.000 0.247 109 V C 2.434 178.523 176.094 -0.008 0.000 1.048 109 V CA 2.165 64.461 62.300 -0.006 0.000 1.049 109 V CB -0.538 31.281 31.823 -0.006 0.000 0.672 109 V HN 0.864 nan 8.190 nan 0.000 0.457 110 E N 0.946 121.143 120.200 -0.005 0.000 2.230 110 E HA -0.034 4.314 4.350 -0.004 0.000 0.192 110 E C 2.058 178.656 176.600 -0.003 0.000 0.987 110 E CA 1.045 57.442 56.400 -0.005 0.000 0.841 110 E CB -0.232 29.465 29.700 -0.004 0.000 0.783 110 E HN 0.467 nan 8.360 nan 0.000 0.481 111 A N 1.696 124.515 122.820 -0.002 0.000 1.930 111 A HA -0.024 4.294 4.320 -0.004 0.000 0.217 111 A C 2.227 179.811 177.584 0.001 0.000 1.175 111 A CA 0.914 52.951 52.037 0.000 0.000 0.627 111 A CB -0.513 18.488 19.000 0.001 0.000 0.815 111 A HN 0.257 nan 8.150 nan 0.000 0.443 112 L N -1.078 120.145 121.223 -0.001 0.000 2.095 112 L HA -0.100 4.238 4.340 -0.004 0.000 0.204 112 L C 2.688 179.554 176.870 -0.006 0.000 1.080 112 L CA 1.547 56.386 54.840 -0.001 0.000 0.759 112 L CB -0.948 41.109 42.059 -0.003 0.000 0.914 112 L HN 0.270 nan 8.230 nan 0.000 0.439 113 T N -0.443 114.105 114.554 -0.010 0.000 2.778 113 T HA -0.228 4.119 4.350 -0.004 0.000 0.269 113 T C 1.920 176.616 174.700 -0.006 0.000 1.050 113 T CA 1.450 63.543 62.100 -0.012 0.000 1.137 113 T CB -0.105 68.755 68.868 -0.012 0.000 0.860 113 T HN 0.094 nan 8.240 nan 0.000 0.468 114 K N 0.719 121.117 120.400 -0.003 0.000 2.116 114 K HA 0.149 4.467 4.320 -0.004 0.000 0.203 114 K C 1.994 178.594 176.600 0.001 0.000 1.052 114 K CA 0.651 56.937 56.287 -0.001 0.000 0.952 114 K CB 0.089 32.589 32.500 0.000 0.000 0.729 114 K HN 0.122 nan 8.250 nan 0.000 0.446 115 R N 1.164 121.666 120.500 0.003 0.000 2.346 115 R HA 0.093 4.431 4.340 -0.004 0.000 0.225 115 R C -0.245 176.058 176.300 0.006 0.000 0.987 115 R CA 0.144 56.247 56.100 0.006 0.000 1.106 115 R CB 0.169 30.474 30.300 0.008 0.000 1.090 115 R HN 0.051 nan 8.270 nan 0.000 0.502 116 K N -0.533 119.869 120.400 0.003 0.000 3.472 116 K HA -0.193 4.125 4.320 -0.004 0.000 0.315 116 K C 0.227 176.828 176.600 0.002 0.000 1.320 116 K CA 0.866 57.154 56.287 0.002 0.000 0.962 116 K CB -2.252 30.252 32.500 0.007 0.000 1.251 116 K HN 0.328 nan 8.250 nan 0.000 0.443 117 I N 2.112 122.683 120.570 0.001 0.000 2.588 117 I HA -0.031 4.137 4.170 -0.004 0.000 0.283 117 I C 0.861 176.964 176.117 -0.023 0.000 1.119 117 I CA 0.446 61.748 61.300 0.004 0.000 1.419 117 I CB 0.620 38.627 38.000 0.012 0.000 1.394 117 I HN -0.094 nan 8.210 nan 0.000 0.562 118 T N 6.530 121.068 114.554 -0.026 0.000 2.749 118 T HA 0.497 4.845 4.350 -0.004 0.000 0.295 118 T C 0.002 174.605 174.700 -0.161 0.000 0.936 118 T CA -0.454 61.579 62.100 -0.112 0.000 1.060 118 T CB 0.697 69.525 68.868 -0.067 0.000 0.904 118 T HN 0.673 nan 8.240 nan 0.000 0.500 119 A N 4.021 126.687 122.820 -0.256 0.000 2.318 119 A HA 0.697 5.015 4.320 -0.004 0.000 0.317 119 A C -1.331 176.043 177.584 -0.349 0.000 1.159 119 A CA -0.688 51.240 52.037 -0.181 0.000 0.799 119 A CB 0.611 19.572 19.000 -0.065 0.000 1.194 119 A HN 0.820 nan 8.150 nan 0.000 0.479 120 Y N 1.497 121.851 120.300 0.090 0.000 2.356 120 Y HA 0.503 5.052 4.550 -0.003 0.000 0.334 120 Y C 0.727 176.612 175.900 -0.025 0.000 0.958 120 Y CA -0.487 57.647 58.100 0.057 0.000 1.196 120 Y CB 1.697 40.265 38.460 0.180 0.000 1.137 120 Y HN 0.773 nan 8.280 nan 0.000 0.485 121 A N 4.987 127.840 122.820 0.054 0.000 2.437 121 A HA 0.230 4.548 4.320 -0.004 0.000 0.303 121 A C 1.179 178.702 177.584 -0.101 0.000 1.324 121 A CA -0.476 51.565 52.037 0.005 0.000 0.983 121 A CB 0.069 19.078 19.000 0.015 0.000 1.142 121 A HN 0.849 nan 8.150 nan 0.000 0.541 122 M N 1.708 121.207 119.600 -0.167 0.000 2.195 122 M HA -0.165 4.313 4.480 -0.004 0.000 0.260 122 M C 2.143 178.262 176.300 -0.301 0.000 1.066 122 M CA 1.855 56.956 55.300 -0.332 0.000 1.089 122 M CB -0.950 31.427 32.600 -0.372 0.000 1.377 122 M HN 0.946 nan 8.290 nan 0.000 0.411 123 E N 0.510 120.549 120.200 -0.268 0.000 2.338 123 E HA -0.131 4.217 4.350 -0.004 0.000 0.197 123 E C 1.404 177.903 176.600 -0.167 0.000 1.007 123 E CA 0.836 57.055 56.400 -0.301 0.000 0.849 123 E CB -0.622 28.820 29.700 -0.430 0.000 0.774 123 E HN 0.503 nan 8.360 nan 0.000 0.506 124 L N 1.200 122.347 121.223 -0.126 0.000 2.688 124 L HA 0.241 4.579 4.340 -0.004 0.000 0.234 124 L C 0.759 177.572 176.870 -0.095 0.000 1.192 124 L CA -0.641 54.150 54.840 -0.082 0.000 0.984 124 L CB -0.128 41.905 42.059 -0.044 0.000 1.232 124 L HN 0.048 nan 8.230 nan 0.000 0.465 125 M N 2.535 122.049 119.600 -0.143 0.000 2.269 125 M HA 0.150 4.628 4.480 -0.004 0.000 0.350 125 M C -1.998 174.255 176.300 -0.078 0.000 1.429 125 M CA -1.527 53.691 55.300 -0.137 0.000 1.063 125 M CB 0.098 32.589 32.600 -0.182 0.000 1.841 125 M HN -0.168 nan 8.290 nan 0.000 0.455 126 P HA 0.083 nan 4.420 nan 0.000 0.271 126 P C -1.194 176.089 177.300 -0.027 0.000 1.216 126 P CA 0.106 63.191 63.100 -0.025 0.000 0.776 126 P CB 0.336 32.033 31.700 -0.004 0.000 0.881 127 R N 3.635 124.121 120.500 -0.023 0.000 2.308 127 R HA 0.422 4.760 4.340 -0.004 0.000 0.325 127 R C 0.216 176.508 176.300 -0.015 0.000 1.161 127 R CA -0.232 55.854 56.100 -0.023 0.000 1.022 127 R CB -0.537 29.750 30.300 -0.021 0.000 1.091 127 R HN 0.568 nan 8.270 nan 0.000 0.497 128 I N -2.059 118.503 120.570 -0.014 0.000 2.752 128 I HA 0.277 4.445 4.170 -0.004 0.000 0.295 128 I C 0.984 177.096 176.117 -0.008 0.000 1.219 128 I CA -0.961 60.335 61.300 -0.007 0.000 1.030 128 I CB 2.191 40.191 38.000 0.000 0.000 1.259 128 I HN 0.090 nan 8.210 nan 0.000 0.423 129 S N 2.413 118.109 115.700 -0.007 0.000 2.407 129 S HA -0.309 4.159 4.470 -0.004 0.000 0.244 129 S C 1.828 176.424 174.600 -0.007 0.000 1.077 129 S CA 2.845 61.041 58.200 -0.008 0.000 1.159 129 S CB -0.515 62.681 63.200 -0.006 0.000 1.045 129 S HN 0.877 nan 8.310 nan 0.000 0.438 130 R N 1.077 121.576 120.500 -0.002 0.000 2.235 130 R HA 0.146 4.483 4.340 -0.004 0.000 0.213 130 R C 1.521 177.824 176.300 0.006 0.000 1.059 130 R CA 1.166 57.267 56.100 0.002 0.000 0.997 130 R CB -0.237 30.066 30.300 0.005 0.000 0.884 130 R HN 0.335 nan 8.270 nan 0.000 0.462 131 A N 0.632 123.453 122.820 0.003 0.000 2.370 131 A HA 0.109 4.427 4.320 -0.004 0.000 0.238 131 A C 1.089 178.657 177.584 -0.026 0.000 1.289 131 A CA -0.334 51.703 52.037 -0.000 0.000 0.885 131 A CB -0.356 18.644 19.000 -0.001 0.000 0.961 131 A HN 0.372 nan 8.150 nan 0.000 0.499 132 N N 0.583 119.268 118.700 -0.025 0.000 2.331 132 N HA -0.120 4.618 4.740 -0.004 0.000 0.180 132 N C 1.753 177.237 175.510 -0.044 0.000 1.019 132 N CA 1.521 54.550 53.050 -0.035 0.000 0.881 132 N CB 0.159 38.631 38.487 -0.025 0.000 0.972 132 N HN 0.594 nan 8.380 nan 0.000 0.435 133 S N -0.530 115.149 115.700 -0.035 0.000 2.527 133 S HA 0.092 4.559 4.470 -0.004 0.000 0.222 133 S C 1.706 176.270 174.600 -0.060 0.000 0.985 133 S CA 0.159 58.336 58.200 -0.039 0.000 0.921 133 S CB 0.005 63.193 63.200 -0.020 0.000 0.772 133 S HN 0.218 nan 8.310 nan 0.000 0.529 134 M N 1.195 120.756 119.600 -0.065 0.000 2.492 134 M HA 0.242 4.720 4.480 -0.004 0.000 0.255 134 M C 0.261 176.443 176.300 -0.196 0.000 1.139 134 M CA 0.053 55.291 55.300 -0.103 0.000 1.096 134 M CB 0.020 32.602 32.600 -0.032 0.000 1.360 134 M HN 0.113 nan 8.290 nan 0.000 0.480 135 D N 2.000 122.305 120.400 -0.158 0.000 2.358 135 D HA 0.062 4.700 4.640 -0.004 0.000 0.258 135 D C 0.834 177.007 176.300 -0.211 0.000 1.223 135 D CA 0.088 53.982 54.000 -0.175 0.000 0.886 135 D CB 1.056 41.789 40.800 -0.112 0.000 1.120 135 D HN 0.387 nan 8.370 nan 0.000 0.482 136 I N 1.645 122.046 120.570 -0.281 0.000 2.703 136 I HA -0.036 4.132 4.170 -0.004 0.000 0.259 136 I C 2.019 178.066 176.117 -0.117 0.000 1.151 136 I CA 0.061 61.191 61.300 -0.283 0.000 1.470 136 I CB -0.083 37.624 38.000 -0.488 0.000 1.112 136 I HN 0.257 nan 8.210 nan 0.000 0.437 137 L N 0.789 121.935 121.223 -0.129 0.000 2.079 137 L HA -0.171 4.167 4.340 -0.004 0.000 0.210 137 L C 2.658 179.512 176.870 -0.027 0.000 1.081 137 L CA 1.530 56.333 54.840 -0.062 0.000 0.752 137 L CB -0.611 41.405 42.059 -0.070 0.000 0.896 137 L HN 0.342 nan 8.230 nan 0.000 0.433 138 S N -0.561 115.111 115.700 -0.046 0.000 2.362 138 S HA -0.127 4.341 4.470 -0.004 0.000 0.221 138 S C 2.175 176.767 174.600 -0.013 0.000 1.032 138 S CA 1.356 59.540 58.200 -0.027 0.000 0.973 138 S CB -0.038 63.138 63.200 -0.040 0.000 0.849 138 S HN 0.607 nan 8.310 nan 0.000 0.465 139 S N 1.331 117.016 115.700 -0.026 0.000 2.383 139 S HA -0.065 4.402 4.470 -0.004 0.000 0.227 139 S C 1.796 176.413 174.600 0.028 0.000 1.026 139 S CA 0.645 58.840 58.200 -0.008 0.000 0.981 139 S CB -0.363 62.819 63.200 -0.029 0.000 0.818 139 S HN 0.306 nan 8.310 nan 0.000 0.472 140 Q N 1.775 121.606 119.800 0.051 0.000 2.096 140 Q HA 0.036 4.374 4.340 -0.004 0.000 0.197 140 Q C 2.754 178.793 176.000 0.064 0.000 0.964 140 Q CA 1.680 57.532 55.803 0.082 0.000 0.838 140 Q CB -0.977 27.841 28.738 0.133 0.000 0.906 140 Q HN 0.794 nan 8.270 nan 0.000 0.444 141 S N 1.185 116.916 115.700 0.052 0.000 2.402 141 S HA -0.177 4.291 4.470 -0.004 0.000 0.229 141 S C 1.745 176.377 174.600 0.054 0.000 1.021 141 S CA 1.394 59.625 58.200 0.052 0.000 0.974 141 S CB -0.303 62.922 63.200 0.042 0.000 0.800 141 S HN 0.376 nan 8.310 nan 0.000 0.484 142 N N 1.812 120.539 118.700 0.045 0.000 2.084 142 N HA -0.022 4.715 4.740 -0.004 0.000 0.190 142 N C 1.690 177.242 175.510 0.071 0.000 1.030 142 N CA 1.837 54.916 53.050 0.048 0.000 0.849 142 N CB -0.674 37.830 38.487 0.027 0.000 1.012 142 N HN 0.502 nan 8.380 nan 0.000 0.423 143 L N -0.401 120.861 121.223 0.065 0.000 2.141 143 L HA -0.016 4.322 4.340 -0.004 0.000 0.209 143 L C 2.357 179.309 176.870 0.137 0.000 1.094 143 L CA 1.017 55.909 54.840 0.088 0.000 0.763 143 L CB -0.556 41.535 42.059 0.054 0.000 0.908 143 L HN 0.301 nan 8.230 nan 0.000 0.437 144 A N 0.145 123.023 122.820 0.097 0.000 1.969 144 A HA -0.067 4.250 4.320 -0.004 0.000 0.218 144 A C 2.374 180.008 177.584 0.084 0.000 1.169 144 A CA 1.444 53.531 52.037 0.084 0.000 0.635 144 A CB -0.956 18.085 19.000 0.067 0.000 0.810 144 A HN 0.426 nan 8.150 nan 0.000 0.445 145 G N -1.140 107.716 108.800 0.094 0.000 2.433 145 G HA2 -0.296 3.662 3.960 -0.004 0.000 0.216 145 G HA3 -0.296 3.662 3.960 -0.004 0.000 0.216 145 G C 1.546 176.502 174.900 0.093 0.000 1.186 145 G CA 1.284 46.436 45.100 0.086 0.000 0.779 145 G HN 0.630 nan 8.290 nan 0.000 0.543 146 Y N 1.583 121.890 120.300 0.012 0.000 2.114 146 Y HA -0.191 4.358 4.550 -0.003 0.000 0.282 146 Y C 2.881 178.777 175.900 -0.008 0.000 1.165 146 Y CA 2.418 60.518 58.100 0.000 0.000 1.148 146 Y CB -0.196 38.261 38.460 -0.006 0.000 0.972 146 Y HN 0.161 nan 8.280 nan 0.000 0.504 147 R N 0.930 121.395 120.500 -0.059 0.000 2.115 147 R HA -0.023 4.314 4.340 -0.004 0.000 0.230 147 R C 2.321 178.532 176.300 -0.149 0.000 1.111 147 R CA 1.279 57.282 56.100 -0.162 0.000 0.976 147 R CB -0.983 29.332 30.300 0.027 0.000 0.870 147 R HN 0.466 nan 8.270 nan 0.000 0.445 148 A N -0.294 122.489 122.820 -0.062 0.000 1.917 148 A HA -0.155 4.163 4.320 -0.004 0.000 0.219 148 A C 2.215 179.774 177.584 -0.042 0.000 1.182 148 A CA 1.994 54.020 52.037 -0.017 0.000 0.633 148 A CB -0.688 18.325 19.000 0.022 0.000 0.819 148 A HN 0.196 nan 8.150 nan 0.000 0.448 149 V N 0.224 120.070 119.914 -0.114 0.000 2.488 149 V HA -0.152 3.966 4.120 -0.004 0.000 0.246 149 V C 2.349 178.306 176.094 -0.228 0.000 1.046 149 V CA 1.300 63.522 62.300 -0.129 0.000 1.053 149 V CB -0.508 31.224 31.823 -0.150 0.000 0.679 149 V HN 0.504 nan 8.190 nan 0.000 0.458 150 I N 0.364 120.730 120.570 -0.341 0.000 2.394 150 I HA -0.167 4.001 4.170 -0.004 0.000 0.251 150 I C 2.139 178.190 176.117 -0.110 0.000 1.136 150 I CA 1.546 62.668 61.300 -0.297 0.000 1.425 150 I CB -1.065 36.681 38.000 -0.422 0.000 1.079 150 I HN 0.342 nan 8.210 nan 0.000 0.425 151 D N 0.714 121.070 120.400 -0.073 0.000 2.194 151 D HA -0.050 4.588 4.640 -0.004 0.000 0.204 151 D C 2.266 178.646 176.300 0.134 0.000 0.964 151 D CA 1.223 55.246 54.000 0.039 0.000 0.846 151 D CB -0.251 40.581 40.800 0.052 0.000 0.962 151 D HN 0.318 nan 8.370 nan 0.000 0.490 152 G N 0.981 109.838 108.800 0.096 0.000 2.433 152 G HA2 -0.208 3.749 3.960 -0.004 0.000 0.216 152 G HA3 -0.208 3.749 3.960 -0.004 0.000 0.216 152 G C 1.693 176.740 174.900 0.246 0.000 1.186 152 G CA 1.207 46.395 45.100 0.147 0.000 0.779 152 G HN 0.372 nan 8.290 nan 0.000 0.543 153 A N -0.510 122.421 122.820 0.185 0.000 1.969 153 A HA 0.048 4.365 4.320 -0.004 0.000 0.218 153 A C 2.174 179.919 177.584 0.269 0.000 1.169 153 A CA 1.558 53.747 52.037 0.253 0.000 0.635 153 A CB -0.535 18.342 19.000 -0.206 0.000 0.810 153 A HN 0.488 nan 8.150 nan 0.000 0.445 154 Y N 0.642 120.995 120.300 0.087 0.000 2.220 154 Y HA -0.129 4.419 4.550 -0.004 0.000 0.291 154 Y C 2.216 178.188 175.900 0.120 0.000 1.129 154 Y CA 1.954 60.101 58.100 0.079 0.000 1.161 154 Y CB 0.117 38.600 38.460 0.038 0.000 0.997 154 Y HN 0.296 nan 8.280 nan 0.000 0.522 155 E N -0.158 120.214 120.200 0.287 0.000 2.208 155 E HA -0.119 4.229 4.350 -0.004 0.000 0.193 155 E C 0.086 176.811 176.600 0.208 0.000 0.988 155 E CA 0.262 56.785 56.400 0.205 0.000 0.828 155 E CB -0.516 29.321 29.700 0.228 0.000 0.763 155 E HN 0.234 nan 8.360 nan 0.000 0.478 156 F N 1.180 121.174 119.950 0.074 0.000 2.484 156 F HA 0.218 4.743 4.527 -0.003 0.000 0.360 156 F C 1.107 176.923 175.800 0.027 0.000 1.101 156 F CA -0.707 57.335 58.000 0.069 0.000 1.251 156 F CB 0.973 40.063 39.000 0.151 0.000 1.132 156 F HN -0.157 nan 8.300 nan 0.000 0.570 157 A N 6.622 129.222 122.820 -0.368 0.000 2.345 157 A HA 0.312 4.630 4.320 -0.004 0.000 0.225 157 A C 0.794 178.100 177.584 -0.464 0.000 1.243 157 A CA -0.123 51.713 52.037 -0.334 0.000 0.875 157 A CB -0.185 18.683 19.000 -0.220 0.000 0.929 157 A HN 0.725 nan 8.150 nan 0.000 0.502 158 R N -1.559 118.442 120.500 -0.833 0.000 2.939 158 R HA 0.742 5.080 4.340 -0.004 0.000 0.254 158 R C -0.282 175.887 176.300 -0.218 0.000 1.123 158 R CA -0.336 55.422 56.100 -0.570 0.000 1.020 158 R CB 1.584 31.424 30.300 -0.765 0.000 1.206 158 R HN 0.210 nan 8.270 nan 0.000 0.491 159 A N 0.317 123.138 122.820 0.002 0.000 2.256 159 A HA 0.427 4.745 4.320 -0.004 0.000 0.318 159 A C -0.081 177.716 177.584 0.355 0.000 1.103 159 A CA -0.385 51.768 52.037 0.194 0.000 0.860 159 A CB 0.259 19.328 19.000 0.115 0.000 1.182 159 A HN 0.654 nan 8.150 nan 0.000 0.501 160 F N 0.491 120.532 119.950 0.151 0.000 2.147 160 F HA 0.105 4.630 4.527 -0.004 0.000 0.291 160 F C -1.193 174.663 175.800 0.092 0.000 1.093 160 F CA 0.584 58.669 58.000 0.142 0.000 1.263 160 F CB -0.607 38.451 39.000 0.096 0.000 1.036 160 F HN 0.296 nan 8.300 nan 0.000 0.481 161 P HA 0.039 nan 4.420 nan 0.000 0.276 161 P C -0.312 177.044 177.300 0.093 0.000 1.244 161 P CA -0.333 62.856 63.100 0.149 0.000 0.801 161 P CB 0.808 32.582 31.700 0.123 0.000 1.006 162 M N 2.443 122.082 119.600 0.064 0.000 2.228 162 M HA 0.234 4.712 4.480 -0.004 0.000 0.351 162 M C -0.628 175.696 176.300 0.040 0.000 1.233 162 M CA 0.723 56.049 55.300 0.043 0.000 1.129 162 M CB -0.207 32.412 32.600 0.032 0.000 1.604 162 M HN 0.263 nan 8.290 nan 0.000 0.457 163 M N 5.944 125.563 119.600 0.032 0.000 2.149 163 M HA 0.338 4.816 4.480 -0.004 0.000 0.273 163 M C -1.417 174.894 176.300 0.018 0.000 0.972 163 M CA -0.390 54.926 55.300 0.026 0.000 0.984 163 M CB 2.005 34.622 32.600 0.028 0.000 1.699 163 M HN 0.657 nan 8.290 nan 0.000 0.462 164 M N 3.085 122.694 119.600 0.016 0.000 2.146 164 M HA 0.345 4.823 4.480 -0.004 0.000 0.352 164 M C 0.303 176.609 176.300 0.010 0.000 1.343 164 M CA 0.356 55.663 55.300 0.011 0.000 1.115 164 M CB 0.934 33.541 32.600 0.011 0.000 1.657 164 M HN 0.720 nan 8.290 nan 0.000 0.471 165 T N 0.090 114.648 114.554 0.007 0.000 2.887 165 T HA 0.734 5.081 4.350 -0.004 0.000 0.292 165 T C 0.724 175.427 174.700 0.004 0.000 1.087 165 T CA -0.561 61.542 62.100 0.006 0.000 1.009 165 T CB 1.462 70.334 68.868 0.006 0.000 1.203 165 T HN 0.535 nan 8.240 nan 0.000 0.518 166 A N 0.065 122.887 122.820 0.003 0.000 2.172 166 A HA 0.458 4.776 4.320 -0.004 0.000 0.216 166 A C 1.950 179.534 177.584 0.001 0.000 1.154 166 A CA 1.214 53.252 52.037 0.002 0.000 0.701 166 A CB -1.029 17.972 19.000 0.002 0.000 0.789 166 A HN 1.380 nan 8.150 nan 0.000 0.465 167 A N -1.633 121.186 122.820 -0.000 0.000 2.538 167 A HA 0.556 4.874 4.320 -0.004 0.000 0.269 167 A C 0.950 178.533 177.584 -0.003 0.000 1.231 167 A CA 0.779 52.815 52.037 -0.002 0.000 0.948 167 A CB -0.457 18.541 19.000 -0.003 0.000 1.110 167 A HN 1.966 nan 8.150 nan 0.000 0.529 168 G N -1.399 107.401 108.800 -0.001 0.000 2.408 168 G HA2 0.170 4.128 3.960 -0.004 0.000 0.682 168 G HA3 0.170 4.128 3.960 -0.004 0.000 0.682 168 G C -0.555 174.346 174.900 0.001 0.000 1.303 168 G CA -0.388 44.711 45.100 -0.001 0.000 0.966 168 G HN 0.483 nan 8.290 nan 0.000 0.560 169 T N 0.615 115.169 114.554 0.001 0.000 2.743 169 T HA 0.514 4.862 4.350 -0.004 0.000 0.292 169 T C 0.652 175.355 174.700 0.004 0.000 0.972 169 T CA 0.375 62.478 62.100 0.004 0.000 0.967 169 T CB 1.264 70.136 68.868 0.005 0.000 0.926 169 T HN 1.817 nan 8.240 nan 0.000 0.459 170 V N 6.512 126.430 119.914 0.007 0.000 2.415 170 V HA 0.391 4.509 4.120 -0.004 0.000 0.267 170 V C -2.253 173.850 176.094 0.015 0.000 1.042 170 V CA -1.830 60.474 62.300 0.007 0.000 1.000 170 V CB 0.220 32.048 31.823 0.010 0.000 1.015 170 V HN 0.562 nan 8.190 nan 0.000 0.478 171 P HA 0.381 nan 4.420 nan 0.000 0.274 171 P C -2.848 174.465 177.300 0.022 0.000 1.256 171 P CA -1.825 61.283 63.100 0.014 0.000 0.795 171 P CB 0.157 31.862 31.700 0.009 0.000 1.038 172 P HA 0.179 nan 4.420 nan 0.000 0.284 172 P C -0.365 176.918 177.300 -0.028 0.000 1.253 172 P CA -0.216 62.890 63.100 0.010 0.000 0.800 172 P CB 0.502 32.206 31.700 0.007 0.000 0.961 173 A N 4.778 127.545 122.820 -0.089 0.000 2.507 173 A HA 0.156 4.473 4.320 -0.004 0.000 0.235 173 A C 0.371 177.807 177.584 -0.246 0.000 1.070 173 A CA 0.058 51.957 52.037 -0.229 0.000 0.768 173 A CB -0.196 18.379 19.000 -0.709 0.000 1.011 173 A HN 0.523 nan 8.150 nan 0.000 0.502 174 R N 0.609 120.971 120.500 -0.231 0.000 2.437 174 R HA 0.565 4.903 4.340 -0.004 0.000 0.310 174 R C -1.486 174.681 176.300 -0.221 0.000 0.955 174 R CA -0.606 55.390 56.100 -0.173 0.000 0.851 174 R CB 1.954 32.192 30.300 -0.103 0.000 1.161 174 R HN 0.431 nan 8.270 nan 0.000 0.446 175 V N 4.450 124.260 119.914 -0.174 0.000 2.680 175 V HA 0.493 4.611 4.120 -0.004 0.000 0.309 175 V C -0.483 175.554 176.094 -0.095 0.000 1.052 175 V CA -0.878 61.336 62.300 -0.144 0.000 0.908 175 V CB 2.237 34.006 31.823 -0.090 0.000 1.001 175 V HN 0.594 nan 8.190 nan 0.000 0.431 176 L N 4.243 125.422 121.223 -0.072 0.000 2.385 176 L HA 0.725 5.062 4.340 -0.004 0.000 0.273 176 L C -1.215 175.602 176.870 -0.089 0.000 0.990 176 L CA -0.667 54.099 54.840 -0.124 0.000 0.821 176 L CB 2.063 44.041 42.059 -0.135 0.000 1.279 176 L HN 0.510 nan 8.230 nan 0.000 0.412 177 V N 5.452 125.256 119.914 -0.184 0.000 2.305 177 V HA 0.419 4.537 4.120 -0.004 0.000 0.275 177 V C -0.728 175.297 176.094 -0.116 0.000 1.020 177 V CA -0.291 61.983 62.300 -0.045 0.000 0.811 177 V CB 0.928 32.752 31.823 0.002 0.000 1.031 177 V HN 0.518 nan 8.190 nan 0.000 0.439 178 F N 4.365 124.308 119.950 -0.011 0.000 2.443 178 F HA 0.658 5.183 4.527 -0.003 0.000 0.353 178 F C 1.200 177.014 175.800 0.023 0.000 1.101 178 F CA 0.646 58.646 58.000 -0.001 0.000 1.226 178 F CB 0.872 39.870 39.000 -0.002 0.000 1.140 178 F HN 0.824 nan 8.300 nan 0.000 0.557 179 G N 1.956 110.868 108.800 0.186 0.000 3.379 179 G HA2 -0.019 3.938 3.960 -0.004 0.000 0.653 179 G HA3 -0.019 3.938 3.960 -0.004 0.000 0.653 179 G C -1.140 173.823 174.900 0.105 0.000 0.872 179 G CA -0.837 44.345 45.100 0.136 0.000 0.754 179 G HN 0.743 nan 8.290 nan 0.000 0.467 180 V N 4.306 124.283 119.914 0.104 0.000 2.271 180 V HA 0.690 4.808 4.120 -0.004 0.000 0.259 180 V C 1.181 177.320 176.094 0.076 0.000 1.030 180 V CA 0.462 62.819 62.300 0.095 0.000 0.957 180 V CB 0.382 32.284 31.823 0.132 0.000 1.186 180 V HN 1.332 nan 8.190 nan 0.000 0.471 181 G N 1.047 109.886 108.800 0.065 0.000 3.008 181 G HA2 0.453 4.411 3.960 -0.004 0.000 0.181 181 G HA3 0.453 4.411 3.960 -0.004 0.000 0.181 181 G C 0.950 175.876 174.900 0.043 0.000 1.309 181 G CA -0.018 45.111 45.100 0.049 0.000 1.009 181 G HN 0.073 nan 8.290 nan 0.000 0.584 182 V N 1.100 121.034 119.914 0.035 0.000 2.287 182 V HA -0.164 3.954 4.120 -0.004 0.000 0.248 182 V C 3.307 179.427 176.094 0.044 0.000 1.053 182 V CA 2.823 65.143 62.300 0.032 0.000 1.027 182 V CB -0.956 30.881 31.823 0.023 0.000 0.646 182 V HN 0.740 nan 8.190 nan 0.000 0.447 183 A N 0.093 122.943 122.820 0.050 0.000 1.929 183 A HA 0.000 4.318 4.320 -0.004 0.000 0.216 183 A C 2.395 180.018 177.584 0.064 0.000 1.176 183 A CA 1.677 53.749 52.037 0.060 0.000 0.628 183 A CB -1.158 17.878 19.000 0.060 0.000 0.816 183 A HN 0.527 nan 8.150 nan 0.000 0.444 184 G N 0.379 109.218 108.800 0.064 0.000 2.514 184 G HA2 -0.244 3.714 3.960 -0.004 0.000 0.217 184 G HA3 -0.244 3.714 3.960 -0.004 0.000 0.217 184 G C 1.522 176.460 174.900 0.064 0.000 1.198 184 G CA 1.223 46.364 45.100 0.068 0.000 0.780 184 G HN 0.444 nan 8.290 nan 0.000 0.565 185 L N -0.128 121.130 121.223 0.059 0.000 2.079 185 L HA -0.116 4.221 4.340 -0.004 0.000 0.210 185 L C 2.891 179.796 176.870 0.058 0.000 1.081 185 L CA 1.414 56.286 54.840 0.054 0.000 0.752 185 L CB -0.332 41.753 42.059 0.043 0.000 0.896 185 L HN 0.236 nan 8.230 nan 0.000 0.433 186 Q N 0.035 119.873 119.800 0.064 0.000 2.187 186 Q HA -0.044 4.294 4.340 -0.004 0.000 0.199 186 Q C 2.200 178.254 176.000 0.089 0.000 0.957 186 Q CA 1.556 57.408 55.803 0.081 0.000 0.857 186 Q CB -0.131 28.663 28.738 0.093 0.000 0.929 186 Q HN 0.418 nan 8.270 nan 0.000 0.453 187 A N -0.151 122.714 122.820 0.075 0.000 1.969 187 A HA -0.068 4.249 4.320 -0.004 0.000 0.218 187 A C 2.011 179.635 177.584 0.068 0.000 1.169 187 A CA 1.100 53.175 52.037 0.063 0.000 0.635 187 A CB -0.513 18.522 19.000 0.058 0.000 0.810 187 A HN 0.436 nan 8.150 nan 0.000 0.445 188 I N -0.415 120.195 120.570 0.065 0.000 2.193 188 I HA -0.210 3.957 4.170 -0.004 0.000 0.240 188 I C 3.004 179.162 176.117 0.068 0.000 1.084 188 I CA 0.912 62.250 61.300 0.063 0.000 1.365 188 I CB -0.422 37.611 38.000 0.055 0.000 1.064 188 I HN 0.325 nan 8.210 nan 0.000 0.410 189 A N 0.543 123.403 122.820 0.066 0.000 1.903 189 A HA -0.278 4.040 4.320 -0.004 0.000 0.219 189 A C 2.365 179.995 177.584 0.077 0.000 1.191 189 A CA 2.910 54.987 52.037 0.067 0.000 0.638 189 A CB -1.298 17.741 19.000 0.065 0.000 0.823 189 A HN 0.445 nan 8.150 nan 0.000 0.451 190 T N -0.309 114.296 114.554 0.086 0.000 2.942 190 T HA 0.198 4.546 4.350 -0.004 0.000 0.265 190 T C 2.165 176.895 174.700 0.050 0.000 1.062 190 T CA 1.131 63.279 62.100 0.079 0.000 1.139 190 T CB -0.296 68.618 68.868 0.077 0.000 0.883 190 T HN 0.606 nan 8.240 nan 0.000 0.468 191 A N 2.083 124.957 122.820 0.091 0.000 1.898 191 A HA -0.064 4.254 4.320 -0.004 0.000 0.216 191 A C 2.312 180.012 177.584 0.192 0.000 1.181 191 A CA 1.102 53.260 52.037 0.202 0.000 0.620 191 A CB -0.314 18.820 19.000 0.224 0.000 0.819 191 A HN 0.261 nan 8.150 nan 0.000 0.442 192 K N -0.324 120.148 120.400 0.120 0.000 2.063 192 K HA -0.138 4.180 4.320 -0.004 0.000 0.208 192 K C 2.199 178.854 176.600 0.092 0.000 1.048 192 K CA 1.435 57.780 56.287 0.096 0.000 0.928 192 K CB -0.281 32.260 32.500 0.068 0.000 0.713 192 K HN 0.427 nan 8.250 nan 0.000 0.442 193 R N 0.585 121.132 120.500 0.079 0.000 2.117 193 R HA -0.079 4.259 4.340 -0.004 0.000 0.243 193 R C 2.183 178.525 176.300 0.071 0.000 1.143 193 R CA 1.025 57.164 56.100 0.066 0.000 0.968 193 R CB -0.231 30.105 30.300 0.059 0.000 0.863 193 R HN 0.148 nan 8.270 nan 0.000 0.444 194 L N -0.588 120.686 121.223 0.086 0.000 2.591 194 L HA 0.124 4.462 4.340 -0.004 0.000 0.228 194 L C 0.799 177.790 176.870 0.203 0.000 1.133 194 L CA 0.369 55.269 54.840 0.099 0.000 0.880 194 L CB 0.466 42.497 42.059 -0.046 0.000 1.033 194 L HN 0.519 nan 8.230 nan 0.000 0.450 195 G N -0.252 108.653 108.800 0.176 0.000 2.130 195 G HA2 -0.198 3.760 3.960 -0.004 0.000 0.216 195 G HA3 -0.198 3.760 3.960 -0.004 0.000 0.216 195 G C 0.268 175.247 174.900 0.133 0.000 0.999 195 G CA -0.026 45.157 45.100 0.138 0.000 0.686 195 G HN 0.458 nan 8.290 nan 0.000 0.515 196 A N -0.856 122.062 122.820 0.163 0.000 2.272 196 A HA 0.835 5.153 4.320 -0.004 0.000 0.275 196 A C 0.544 178.138 177.584 0.017 0.000 1.096 196 A CA 0.081 52.144 52.037 0.043 0.000 0.822 196 A CB 1.118 20.113 19.000 -0.008 0.000 1.088 196 A HN 1.180 nan 8.150 nan 0.000 0.495 197 V N 0.588 120.483 119.914 -0.032 0.000 2.439 197 V HA 0.442 4.560 4.120 -0.004 0.000 0.282 197 V C -0.442 175.629 176.094 -0.038 0.000 1.039 197 V CA -0.320 61.966 62.300 -0.023 0.000 0.913 197 V CB 1.271 33.076 31.823 -0.031 0.000 0.983 197 V HN 0.552 nan 8.190 nan 0.000 0.460 198 V N 5.977 125.880 119.914 -0.019 0.000 2.407 198 V HA 0.464 4.582 4.120 -0.004 0.000 0.291 198 V C -0.113 175.958 176.094 -0.038 0.000 1.018 198 V CA -0.502 61.784 62.300 -0.024 0.000 0.842 198 V CB 1.462 33.292 31.823 0.011 0.000 0.996 198 V HN 0.783 nan 8.190 nan 0.000 0.426 199 M N 3.799 123.352 119.600 -0.078 0.000 2.342 199 M HA 0.845 5.323 4.480 -0.004 0.000 0.332 199 M C 0.048 176.253 176.300 -0.158 0.000 1.166 199 M CA -0.031 55.197 55.300 -0.121 0.000 1.086 199 M CB 1.657 34.157 32.600 -0.166 0.000 1.541 199 M HN 0.836 nan 8.290 nan 0.000 0.462 200 A N 0.827 123.524 122.820 -0.205 0.000 2.594 200 A HA 0.855 5.173 4.320 -0.004 0.000 0.295 200 A C -0.904 176.398 177.584 -0.469 0.000 1.071 200 A CA -0.562 51.336 52.037 -0.232 0.000 0.685 200 A CB 1.813 20.797 19.000 -0.027 0.000 1.285 200 A HN 0.666 nan 8.150 nan 0.000 0.405 201 T N -0.246 114.040 114.554 -0.448 0.000 2.843 201 T HA 0.674 5.021 4.350 -0.004 0.000 0.302 201 T C -2.245 172.391 174.700 -0.106 0.000 1.232 201 T CA -0.299 61.460 62.100 -0.568 0.000 1.009 201 T CB 1.882 70.415 68.868 -0.558 0.000 1.254 201 T HN 0.844 nan 8.240 nan 0.000 0.504 202 D N -0.044 120.401 120.400 0.076 0.000 2.653 202 D HA 0.213 4.851 4.640 -0.004 0.000 0.258 202 D C 1.107 177.567 176.300 0.266 0.000 1.252 202 D CA -0.213 53.922 54.000 0.224 0.000 0.777 202 D CB 1.986 42.951 40.800 0.275 0.000 1.339 202 D HN 0.439 nan 8.370 nan 0.000 0.422 203 V N -0.177 119.840 119.914 0.170 0.000 3.306 203 V HA 0.263 4.381 4.120 -0.004 0.000 0.264 203 V C 0.811 176.936 176.094 0.051 0.000 1.149 203 V CA 0.582 62.920 62.300 0.063 0.000 1.143 203 V CB -0.468 31.279 31.823 -0.127 0.000 0.767 203 V HN 0.250 nan 8.190 nan 0.000 0.476 204 R N 0.543 121.095 120.500 0.086 0.000 2.265 204 R HA 0.672 5.010 4.340 -0.004 0.000 0.319 204 R C 1.155 177.467 176.300 0.020 0.000 1.006 204 R CA 0.302 56.424 56.100 0.037 0.000 0.880 204 R CB 1.596 31.909 30.300 0.022 0.000 1.077 204 R HN 0.303 nan 8.270 nan 0.000 0.454 205 A N 2.954 125.761 122.820 -0.021 0.000 2.014 205 A HA -0.092 4.226 4.320 -0.004 0.000 0.218 205 A C 2.040 179.528 177.584 -0.161 0.000 1.163 205 A CA 1.536 53.520 52.037 -0.089 0.000 0.652 205 A CB -0.235 18.734 19.000 -0.052 0.000 0.808 205 A HN 0.813 nan 8.150 nan 0.000 0.449 206 A N -1.427 121.332 122.820 -0.103 0.000 2.125 206 A HA -0.061 4.257 4.320 -0.004 0.000 0.219 206 A C 2.164 179.670 177.584 -0.129 0.000 1.156 206 A CA 2.016 53.993 52.037 -0.101 0.000 0.671 206 A CB -0.923 18.043 19.000 -0.058 0.000 0.794 206 A HN 0.377 nan 8.150 nan 0.000 0.459 207 T N -0.930 113.538 114.554 -0.143 0.000 3.023 207 T HA -0.048 4.300 4.350 -0.004 0.000 0.266 207 T C 1.893 176.428 174.700 -0.274 0.000 1.093 207 T CA 1.444 63.474 62.100 -0.116 0.000 1.129 207 T CB -0.220 68.659 68.868 0.018 0.000 0.899 207 T HN 0.664 nan 8.240 nan 0.000 0.491 208 K N 1.098 121.109 120.400 -0.647 0.000 2.032 208 K HA -0.169 4.149 4.320 -0.004 0.000 0.209 208 K C 2.164 178.558 176.600 -0.343 0.000 1.048 208 K CA 1.867 57.598 56.287 -0.926 0.000 0.927 208 K CB -0.148 31.712 32.500 -1.067 0.000 0.712 208 K HN 0.396 nan 8.250 nan 0.000 0.441 209 E N 0.226 120.287 120.200 -0.231 0.000 2.110 209 E HA -0.236 4.112 4.350 -0.004 0.000 0.193 209 E C 2.003 178.560 176.600 -0.071 0.000 0.988 209 E CA 1.381 57.710 56.400 -0.118 0.000 0.804 209 E CB 0.104 29.747 29.700 -0.094 0.000 0.745 209 E HN 0.461 nan 8.360 nan 0.000 0.458 210 Q N -0.258 119.500 119.800 -0.069 0.000 2.119 210 Q HA -0.108 4.230 4.340 -0.004 0.000 0.201 210 Q C 2.329 178.331 176.000 0.003 0.000 0.972 210 Q CA 1.386 57.174 55.803 -0.025 0.000 0.847 210 Q CB 0.158 28.886 28.738 -0.015 0.000 0.903 210 Q HN 0.202 nan 8.270 nan 0.000 0.433 211 V N 1.383 121.306 119.914 0.016 0.000 2.358 211 V HA -0.247 3.871 4.120 -0.004 0.000 0.246 211 V C 1.825 177.951 176.094 0.053 0.000 1.047 211 V CA 1.941 64.284 62.300 0.072 0.000 1.035 211 V CB -0.401 31.537 31.823 0.191 0.000 0.658 211 V HN 0.349 nan 8.190 nan 0.000 0.452 212 E N 0.461 120.678 120.200 0.027 0.000 2.204 212 E HA -0.148 4.200 4.350 -0.004 0.000 0.194 212 E C 2.267 178.876 176.600 0.015 0.000 0.989 212 E CA 1.357 57.771 56.400 0.023 0.000 0.824 212 E CB -0.165 29.538 29.700 0.005 0.000 0.756 212 E HN 0.734 nan 8.360 nan 0.000 0.477 213 S N 0.213 115.917 115.700 0.007 0.000 2.489 213 S HA 0.008 4.476 4.470 -0.004 0.000 0.228 213 S C 1.803 176.412 174.600 0.015 0.000 0.995 213 S CA 0.327 58.531 58.200 0.007 0.000 0.934 213 S CB -0.060 63.140 63.200 -0.000 0.000 0.771 213 S HN 0.158 nan 8.310 nan 0.000 0.522 214 L N 0.568 121.805 121.223 0.023 0.000 2.529 214 L HA 0.379 4.717 4.340 -0.004 0.000 0.223 214 L C 1.870 178.760 176.870 0.032 0.000 1.113 214 L CA 0.502 55.360 54.840 0.029 0.000 0.861 214 L CB -0.177 41.904 42.059 0.036 0.000 1.012 214 L HN 0.594 nan 8.230 nan 0.000 0.461 215 G N -0.416 108.403 108.800 0.031 0.000 2.163 215 G HA2 -0.182 3.776 3.960 -0.004 0.000 0.213 215 G HA3 -0.182 3.776 3.960 -0.004 0.000 0.213 215 G C 0.474 175.394 174.900 0.033 0.000 0.991 215 G CA -0.334 44.785 45.100 0.030 0.000 0.653 215 G HN 0.468 nan 8.290 nan 0.000 0.518 216 G N -0.392 108.432 108.800 0.040 0.000 2.504 216 G HA2 0.570 4.528 3.960 -0.004 0.000 0.288 216 G HA3 0.570 4.528 3.960 -0.004 0.000 0.288 216 G C -0.314 174.616 174.900 0.051 0.000 1.182 216 G CA -0.389 44.735 45.100 0.041 0.000 0.894 216 G HN 0.339 nan 8.290 nan 0.000 0.521 217 K N -0.151 120.273 120.400 0.040 0.000 2.274 217 K HA 0.389 4.707 4.320 -0.004 0.000 0.262 217 K C -1.175 175.469 176.600 0.075 0.000 0.961 217 K CA -0.573 55.748 56.287 0.056 0.000 0.833 217 K CB 1.540 34.052 32.500 0.020 0.000 1.102 217 K HN 0.341 nan 8.250 nan 0.000 0.436 218 F N 4.095 124.025 119.950 -0.033 0.000 2.399 218 F HA 0.375 4.901 4.527 -0.002 0.000 0.342 218 F C -0.142 175.632 175.800 -0.044 0.000 1.106 218 F CA -0.519 57.458 58.000 -0.039 0.000 1.196 218 F CB 0.596 39.582 39.000 -0.023 0.000 1.163 218 F HN 0.369 nan 8.300 nan 0.000 0.547 219 I N 5.212 125.347 120.570 -0.725 0.000 2.306 219 I HA 0.116 4.284 4.170 -0.004 0.000 0.288 219 I C -0.017 175.845 176.117 -0.425 0.000 1.036 219 I CA -0.309 60.713 61.300 -0.463 0.000 1.221 219 I CB 0.794 38.526 38.000 -0.447 0.000 1.385 219 I HN 0.514 nan 8.210 nan 0.000 0.472 220 T N 5.943 120.460 114.554 -0.062 0.000 2.870 220 T HA 0.265 4.613 4.350 -0.004 0.000 0.300 220 T C -0.086 174.623 174.700 0.016 0.000 0.989 220 T CA 0.076 62.231 62.100 0.092 0.000 1.139 220 T CB 1.266 70.211 68.868 0.127 0.000 0.920 220 T HN 0.374 nan 8.240 nan 0.000 0.537 237 K N 0.979 121.361 120.400 -0.030 0.000 2.352 237 K HA 0.794 5.112 4.320 -0.004 0.000 0.240 237 K C -0.333 176.246 176.600 -0.034 0.000 1.017 237 K CA -0.776 55.494 56.287 -0.029 0.000 0.851 237 K CB 1.553 34.032 32.500 -0.035 0.000 1.261 237 K HN 0.529 nan 8.250 nan 0.000 0.451 238 E N 0.691 120.878 120.200 -0.022 0.000 2.376 238 E HA -0.012 4.336 4.350 -0.004 0.000 0.266 238 E C 0.306 176.886 176.600 -0.033 0.000 1.009 238 E CA -0.016 56.376 56.400 -0.014 0.000 0.902 238 E CB 0.529 30.228 29.700 -0.001 0.000 0.972 238 E HN 0.496 nan 8.360 nan 0.000 0.439 239 M N 1.791 121.373 119.600 -0.031 0.000 2.545 239 M HA 0.226 4.704 4.480 -0.004 0.000 0.264 239 M C 0.842 177.151 176.300 0.015 0.000 1.155 239 M CA 0.993 56.247 55.300 -0.076 0.000 1.162 239 M CB -0.471 32.019 32.600 -0.185 0.000 1.330 239 M HN 0.671 nan 8.290 nan 0.000 0.479 240 G N 0.813 109.649 108.800 0.060 0.000 2.541 240 G HA2 -0.149 3.809 3.960 -0.004 0.000 0.686 240 G HA3 -0.149 3.809 3.960 -0.004 0.000 0.686 240 G C -0.013 174.955 174.900 0.113 0.000 1.286 240 G CA -0.015 45.130 45.100 0.075 0.000 0.894 240 G HN 0.249 nan 8.290 nan 0.000 0.575 241 E N -0.336 119.912 120.200 0.080 0.000 2.230 241 E HA -0.022 4.326 4.350 -0.004 0.000 0.192 241 E C 2.095 178.736 176.600 0.068 0.000 0.987 241 E CA 1.736 58.176 56.400 0.066 0.000 0.841 241 E CB -0.043 29.680 29.700 0.038 0.000 0.783 241 E HN 0.574 nan 8.360 nan 0.000 0.481 242 E N -0.202 120.047 120.200 0.082 0.000 2.072 242 E HA -0.206 4.142 4.350 -0.004 0.000 0.191 242 E C 1.910 178.565 176.600 0.092 0.000 0.985 242 E CA 1.076 57.519 56.400 0.072 0.000 0.801 242 E CB -0.461 29.282 29.700 0.072 0.000 0.750 242 E HN 0.404 nan 8.360 nan 0.000 0.452 243 F N 2.110 122.068 119.950 0.013 0.000 2.146 243 F HA -0.077 4.448 4.527 -0.004 0.000 0.298 243 F C 2.686 178.498 175.800 0.019 0.000 1.096 243 F CA 1.824 59.834 58.000 0.017 0.000 1.275 243 F CB -0.280 38.733 39.000 0.021 0.000 1.008 243 F HN -0.074 nan 8.300 nan 0.000 0.480 244 R N 0.678 121.214 120.500 0.061 0.000 2.139 244 R HA -0.192 4.146 4.340 -0.004 0.000 0.243 244 R C 2.160 178.387 176.300 -0.122 0.000 1.145 244 R CA 1.706 57.787 56.100 -0.032 0.000 0.976 244 R CB -0.194 30.137 30.300 0.052 0.000 0.866 244 R HN 0.307 nan 8.270 nan 0.000 0.449 245 K N 0.061 120.402 120.400 -0.098 0.000 2.044 245 K HA -0.060 4.258 4.320 -0.004 0.000 0.204 245 K C 2.066 178.584 176.600 -0.136 0.000 1.049 245 K CA 1.066 57.300 56.287 -0.089 0.000 0.945 245 K CB 0.029 32.500 32.500 -0.047 0.000 0.724 245 K HN 0.148 nan 8.250 nan 0.000 0.440 246 K N 1.023 121.309 120.400 -0.190 0.000 2.103 246 K HA -0.229 4.089 4.320 -0.004 0.000 0.207 246 K C 2.245 178.675 176.600 -0.282 0.000 1.048 246 K CA 1.367 57.527 56.287 -0.211 0.000 0.930 246 K CB -0.033 32.340 32.500 -0.212 0.000 0.716 246 K HN 0.237 nan 8.250 nan 0.000 0.444 247 Q N 0.550 120.082 119.800 -0.447 0.000 2.049 247 Q HA -0.094 4.244 4.340 -0.004 0.000 0.198 247 Q C 2.013 177.912 176.000 -0.167 0.000 0.971 247 Q CA 1.351 56.913 55.803 -0.402 0.000 0.833 247 Q CB -0.063 28.331 28.738 -0.573 0.000 0.896 247 Q HN 0.293 nan 8.270 nan 0.000 0.434 248 A N 0.447 123.192 122.820 -0.125 0.000 1.930 248 A HA -0.210 4.108 4.320 -0.004 0.000 0.217 248 A C 1.886 179.439 177.584 -0.052 0.000 1.175 248 A CA 1.728 53.733 52.037 -0.053 0.000 0.627 248 A CB -0.582 18.386 19.000 -0.053 0.000 0.815 248 A HN 0.514 nan 8.150 nan 0.000 0.443 249 E N 0.441 120.596 120.200 -0.075 0.000 2.046 249 E HA 0.018 4.366 4.350 -0.004 0.000 0.190 249 E C 1.967 178.528 176.600 -0.064 0.000 0.982 249 E CA 1.590 57.953 56.400 -0.062 0.000 0.800 249 E CB -0.563 29.098 29.700 -0.064 0.000 0.756 249 E HN 0.399 nan 8.360 nan 0.000 0.449 250 A N 0.164 122.933 122.820 -0.086 0.000 1.972 250 A HA -0.089 4.229 4.320 -0.004 0.000 0.219 250 A C 2.446 179.978 177.584 -0.088 0.000 1.169 250 A CA 1.528 53.512 52.037 -0.088 0.000 0.635 250 A CB -0.531 18.402 19.000 -0.111 0.000 0.810 250 A HN 0.224 nan 8.150 nan 0.000 0.446 251 V N -0.816 119.054 119.914 -0.073 0.000 2.649 251 V HA -0.112 4.006 4.120 -0.004 0.000 0.248 251 V C 2.358 178.437 176.094 -0.025 0.000 1.054 251 V CA 1.417 63.684 62.300 -0.055 0.000 1.073 251 V CB -0.250 31.604 31.823 0.051 0.000 0.699 251 V HN 0.564 nan 8.190 nan 0.000 0.463 252 L N 0.227 121.438 121.223 -0.020 0.000 2.042 252 L HA -0.211 4.127 4.340 -0.004 0.000 0.210 252 L C 2.411 179.269 176.870 -0.021 0.000 1.076 252 L CA 2.072 56.904 54.840 -0.013 0.000 0.749 252 L CB -0.497 41.548 42.059 -0.023 0.000 0.893 252 L HN 0.208 nan 8.230 nan 0.000 0.432 253 K N -0.800 119.581 120.400 -0.032 0.000 2.044 253 K HA -0.202 4.116 4.320 -0.004 0.000 0.210 253 K C 2.079 178.658 176.600 -0.034 0.000 1.049 253 K CA 1.826 58.094 56.287 -0.032 0.000 0.927 253 K CB -0.122 32.356 32.500 -0.036 0.000 0.713 253 K HN 0.299 nan 8.250 nan 0.000 0.443 254 E N 0.351 120.523 120.200 -0.047 0.000 2.112 254 E HA -0.105 4.242 4.350 -0.004 0.000 0.190 254 E C 1.976 178.554 176.600 -0.037 0.000 0.979 254 E CA 0.506 56.873 56.400 -0.056 0.000 0.814 254 E CB -0.138 29.507 29.700 -0.093 0.000 0.762 254 E HN 0.120 nan 8.360 nan 0.000 0.460 255 L N 0.739 121.955 121.223 -0.011 0.000 2.187 255 L HA -0.118 4.220 4.340 -0.004 0.000 0.213 255 L C 2.132 179.008 176.870 0.009 0.000 1.100 255 L CA 1.045 55.903 54.840 0.030 0.000 0.765 255 L CB -0.200 41.909 42.059 0.084 0.000 0.904 255 L HN -0.093 nan 8.230 nan 0.000 0.437 256 V N -1.223 118.688 119.914 -0.005 0.000 2.788 256 V HA -0.074 4.043 4.120 -0.004 0.000 0.251 256 V C 2.200 178.290 176.094 -0.008 0.000 1.068 256 V CA 1.018 63.313 62.300 -0.008 0.000 1.090 256 V CB -0.329 31.486 31.823 -0.013 0.000 0.710 256 V HN 0.298 nan 8.190 nan 0.000 0.467 257 K N -0.014 120.377 120.400 -0.015 0.000 2.374 257 K HA 0.174 4.492 4.320 -0.004 0.000 0.196 257 K C 0.625 177.210 176.600 -0.024 0.000 1.023 257 K CA 0.067 56.344 56.287 -0.016 0.000 1.103 257 K CB 0.104 32.592 32.500 -0.020 0.000 0.848 257 K HN 0.351 nan 8.250 nan 0.000 0.528 258 T N 1.686 116.223 114.554 -0.029 0.000 2.901 258 T HA 0.056 4.404 4.350 -0.004 0.000 0.301 258 T C 0.749 175.411 174.700 -0.064 0.000 1.012 258 T CA 0.072 62.140 62.100 -0.053 0.000 1.135 258 T CB 0.958 69.806 68.868 -0.032 0.000 0.936 258 T HN 0.076 nan 8.240 nan 0.000 0.539 259 D N 1.282 121.595 120.400 -0.144 0.000 2.323 259 D HA 0.142 4.780 4.640 -0.004 0.000 0.218 259 D C 0.474 176.508 176.300 -0.443 0.000 0.973 259 D CA 0.661 54.528 54.000 -0.221 0.000 0.890 259 D CB 0.543 41.174 40.800 -0.280 0.000 1.011 259 D HN 0.320 nan 8.370 nan 0.000 0.499 260 I N 0.554 120.866 120.570 -0.431 0.000 2.608 260 I HA 0.553 4.720 4.170 -0.004 0.000 0.295 260 I C -0.565 175.478 176.117 -0.123 0.000 1.049 260 I CA -1.158 59.957 61.300 -0.309 0.000 1.063 260 I CB 1.798 39.597 38.000 -0.334 0.000 1.248 260 I HN -0.251 nan 8.210 nan 0.000 0.424 261 A N 6.811 129.614 122.820 -0.030 0.000 2.385 261 A HA 0.792 5.110 4.320 -0.004 0.000 0.290 261 A C -0.917 176.722 177.584 0.093 0.000 1.094 261 A CA -0.386 51.695 52.037 0.074 0.000 0.729 261 A CB 0.899 19.976 19.000 0.128 0.000 1.194 261 A HN 0.592 nan 8.150 nan 0.000 0.442 262 I N 2.976 123.622 120.570 0.127 0.000 2.330 262 I HA 0.346 4.514 4.170 -0.004 0.000 0.289 262 I C 0.567 176.788 176.117 0.174 0.000 1.001 262 I CA -0.243 61.125 61.300 0.113 0.000 1.193 262 I CB 2.022 40.073 38.000 0.086 0.000 1.345 262 I HN 0.685 nan 8.210 nan 0.000 0.461 263 T N 0.835 115.459 114.554 0.116 0.000 2.795 263 T HA 0.403 4.751 4.350 -0.004 0.000 0.282 263 T C 0.542 175.292 174.700 0.084 0.000 0.980 263 T CA -0.400 61.766 62.100 0.109 0.000 1.012 263 T CB 1.421 70.270 68.868 -0.032 0.000 0.936 263 T HN 0.715 nan 8.240 nan 0.000 0.457 264 T N -0.652 113.965 114.554 0.106 0.000 3.209 264 T HA 0.529 4.876 4.350 -0.004 0.000 0.295 264 T C 0.588 175.333 174.700 0.075 0.000 0.977 264 T CA -0.098 62.051 62.100 0.082 0.000 0.922 264 T CB -0.077 68.842 68.868 0.085 0.000 1.152 264 T HN 0.980 nan 8.240 nan 0.000 0.527 265 A N 1.771 124.638 122.820 0.079 0.000 2.366 265 A HA 0.714 5.032 4.320 -0.004 0.000 0.272 265 A C -0.683 176.931 177.584 0.050 0.000 1.135 265 A CA -0.316 51.766 52.037 0.074 0.000 0.804 265 A CB 0.157 19.213 19.000 0.094 0.000 1.064 265 A HN 0.422 nan 8.150 nan 0.000 0.499 266 L N 2.267 123.517 121.223 0.045 0.000 2.388 266 L HA 0.634 4.972 4.340 -0.004 0.000 0.264 266 L C -0.465 176.422 176.870 0.028 0.000 0.998 266 L CA -0.093 54.768 54.840 0.034 0.000 0.817 266 L CB 1.906 43.985 42.059 0.033 0.000 1.338 266 L HN 0.633 nan 8.230 nan 0.000 0.414 267 I N 2.837 123.420 120.570 0.022 0.000 2.468 267 I HA 0.347 4.515 4.170 -0.004 0.000 0.285 267 I C -2.235 173.889 176.117 0.013 0.000 1.039 267 I CA -1.800 59.509 61.300 0.016 0.000 1.074 267 I CB 2.021 40.029 38.000 0.014 0.000 1.228 267 I HN 0.348 nan 8.210 nan 0.000 0.436 268 P HA 0.002 nan 4.420 nan 0.000 0.257 268 P C 0.945 178.250 177.300 0.008 0.000 1.162 268 P CA 1.187 64.292 63.100 0.008 0.000 0.762 268 P CB 0.472 32.174 31.700 0.003 0.000 0.753 269 G N 2.853 111.659 108.800 0.010 0.000 3.329 269 G HA2 -0.233 3.725 3.960 -0.004 0.000 0.220 269 G HA3 -0.233 3.725 3.960 -0.004 0.000 0.220 269 G C 0.076 174.981 174.900 0.010 0.000 1.358 269 G CA -0.110 44.996 45.100 0.009 0.000 0.856 269 G HN 0.520 nan 8.290 nan 0.000 0.551 270 K N 2.130 122.536 120.400 0.009 0.000 2.107 270 K HA 0.600 4.918 4.320 -0.004 0.000 0.251 270 K C -2.139 174.468 176.600 0.011 0.000 1.012 270 K CA -1.969 54.324 56.287 0.009 0.000 0.920 270 K CB 0.059 32.564 32.500 0.008 0.000 1.033 270 K HN 0.274 nan 8.250 nan 0.000 0.478 271 P HA 0.081 nan 4.420 nan 0.000 0.273 271 P C -0.870 176.437 177.300 0.011 0.000 1.250 271 P CA -0.350 62.756 63.100 0.009 0.000 0.793 271 P CB 0.337 32.040 31.700 0.006 0.000 1.011 272 A N 1.856 124.681 122.820 0.010 0.000 2.401 272 A HA 0.414 4.732 4.320 -0.004 0.000 0.259 272 A C -2.022 175.567 177.584 0.009 0.000 1.103 272 A CA -1.180 50.864 52.037 0.011 0.000 0.789 272 A CB -1.004 18.001 19.000 0.008 0.000 1.035 272 A HN 0.409 nan 8.150 nan 0.000 0.491 273 P HA 0.088 nan 4.420 nan 0.000 0.276 273 P C -0.142 177.157 177.300 -0.002 0.000 1.235 273 P CA 0.008 63.121 63.100 0.022 0.000 0.772 273 P CB 1.021 32.750 31.700 0.049 0.000 0.871 274 V N 5.935 125.843 119.914 -0.010 0.000 2.446 274 V HA -0.015 4.103 4.120 -0.004 0.000 0.276 274 V C 1.194 177.252 176.094 -0.060 0.000 1.030 274 V CA 0.557 62.832 62.300 -0.042 0.000 1.033 274 V CB -0.573 31.230 31.823 -0.034 0.000 0.993 274 V HN 0.439 nan 8.190 nan 0.000 0.477 275 L N 6.745 127.881 121.223 -0.144 0.000 2.717 275 L HA 0.456 4.794 4.340 -0.004 0.000 0.239 275 L C 0.221 176.871 176.870 -0.368 0.000 1.086 275 L CA 0.227 54.928 54.840 -0.231 0.000 0.897 275 L CB 0.359 42.211 42.059 -0.345 0.000 1.214 275 L HN 0.440 nan 8.230 nan 0.000 0.508 276 I N 0.912 121.278 120.570 -0.339 0.000 2.521 276 I HA 0.164 4.332 4.170 -0.004 0.000 0.277 276 I C 0.418 176.444 176.117 -0.152 0.000 1.054 276 I CA -0.341 60.795 61.300 -0.273 0.000 1.117 276 I CB 1.661 39.460 38.000 -0.336 0.000 1.217 276 I HN 0.029 nan 8.210 nan 0.000 0.469 277 T N 0.196 114.685 114.554 -0.108 0.000 2.732 277 T HA 0.218 4.566 4.350 -0.004 0.000 0.287 277 T C 1.092 175.753 174.700 -0.065 0.000 0.993 277 T CA -0.381 61.676 62.100 -0.072 0.000 0.966 277 T CB 1.380 70.214 68.868 -0.057 0.000 1.047 277 T HN 0.476 nan 8.240 nan 0.000 0.527 278 E N 0.089 120.262 120.200 -0.044 0.000 2.058 278 E HA -0.190 4.158 4.350 -0.004 0.000 0.194 278 E C 2.020 178.561 176.600 -0.099 0.000 0.997 278 E CA 1.362 57.739 56.400 -0.038 0.000 0.801 278 E CB -0.121 29.579 29.700 -0.001 0.000 0.746 278 E HN 0.787 nan 8.360 nan 0.000 0.450 279 E N 0.060 120.208 120.200 -0.086 0.000 2.204 279 E HA -0.127 4.221 4.350 -0.004 0.000 0.194 279 E C 2.110 178.644 176.600 -0.110 0.000 0.989 279 E CA 0.502 56.839 56.400 -0.105 0.000 0.824 279 E CB 0.079 29.737 29.700 -0.069 0.000 0.756 279 E HN 0.252 nan 8.360 nan 0.000 0.477 280 M N 0.282 119.828 119.600 -0.089 0.000 2.099 280 M HA -0.150 4.328 4.480 -0.004 0.000 0.262 280 M C 2.546 178.796 176.300 -0.084 0.000 1.067 280 M CA 1.262 56.516 55.300 -0.075 0.000 1.124 280 M CB -0.441 32.119 32.600 -0.066 0.000 1.353 280 M HN 0.106 nan 8.290 nan 0.000 0.410 281 V N -2.813 117.043 119.914 -0.096 0.000 2.594 281 V HA -0.174 3.944 4.120 -0.004 0.000 0.253 281 V C 1.935 177.948 176.094 -0.134 0.000 1.069 281 V CA 2.153 64.406 62.300 -0.080 0.000 1.082 281 V CB -1.761 30.043 31.823 -0.031 0.000 0.680 281 V HN 0.382 nan 8.190 nan 0.000 0.469 282 T N 0.341 114.733 114.554 -0.269 0.000 2.929 282 T HA -0.084 4.263 4.350 -0.004 0.000 0.271 282 T C 1.646 176.253 174.700 -0.155 0.000 1.085 282 T CA 1.803 63.687 62.100 -0.361 0.000 1.125 282 T CB -0.271 68.362 68.868 -0.392 0.000 0.874 282 T HN 0.656 nan 8.240 nan 0.000 0.494 283 K N -0.019 120.320 120.400 -0.101 0.000 2.354 283 K HA 0.271 4.589 4.320 -0.004 0.000 0.194 283 K C 0.504 177.087 176.600 -0.029 0.000 1.038 283 K CA 0.066 56.320 56.287 -0.055 0.000 1.052 283 K CB 0.260 32.731 32.500 -0.048 0.000 0.861 283 K HN 0.395 nan 8.250 nan 0.000 0.535 284 M N 1.642 121.228 119.600 -0.023 0.000 2.241 284 M HA 0.115 4.593 4.480 -0.004 0.000 0.335 284 M C 0.036 176.345 176.300 0.016 0.000 1.122 284 M CA -0.010 55.291 55.300 0.001 0.000 1.164 284 M CB 0.437 33.041 32.600 0.007 0.000 1.459 284 M HN -0.205 nan 8.290 nan 0.000 0.461 285 K N 2.483 122.899 120.400 0.025 0.000 2.380 285 K HA 0.127 4.445 4.320 -0.004 0.000 0.267 285 K C -2.245 174.387 176.600 0.054 0.000 0.990 285 K CA -0.840 55.469 56.287 0.037 0.000 0.946 285 K CB -0.196 32.331 32.500 0.045 0.000 0.937 285 K HN 0.329 nan 8.250 nan 0.000 0.491 286 P HA 0.003 nan 4.420 nan 0.000 0.271 286 P C 0.390 177.731 177.300 0.069 0.000 1.216 286 P CA 0.264 63.396 63.100 0.054 0.000 0.776 286 P CB 0.981 32.703 31.700 0.036 0.000 0.881 287 G N 1.584 110.433 108.800 0.081 0.000 2.176 287 G HA2 -0.230 3.728 3.960 -0.004 0.000 0.253 287 G HA3 -0.230 3.728 3.960 -0.004 0.000 0.253 287 G C 0.397 175.439 174.900 0.237 0.000 0.979 287 G CA 0.144 45.312 45.100 0.113 0.000 0.641 287 G HN 0.610 nan 8.290 nan 0.000 0.530 288 S N -0.923 114.887 115.700 0.183 0.000 2.589 288 S HA 0.584 5.052 4.470 -0.004 0.000 0.265 288 S C 0.335 175.001 174.600 0.110 0.000 1.342 288 S CA 0.242 58.532 58.200 0.150 0.000 1.005 288 S CB 2.074 65.315 63.200 0.068 0.000 0.909 288 S HN 0.890 nan 8.310 nan 0.000 0.555 289 V N 1.958 121.889 119.914 0.028 0.000 2.841 289 V HA 0.512 4.629 4.120 -0.004 0.000 0.310 289 V C -0.715 175.377 176.094 -0.002 0.000 1.090 289 V CA -0.589 61.730 62.300 0.031 0.000 0.930 289 V CB 1.794 33.644 31.823 0.044 0.000 1.014 289 V HN 0.722 nan 8.190 nan 0.000 0.425 290 I N 4.869 125.448 120.570 0.014 0.000 2.436 290 I HA 0.483 4.651 4.170 -0.004 0.000 0.289 290 I C -1.074 175.053 176.117 0.016 0.000 1.010 290 I CA -0.612 60.692 61.300 0.007 0.000 1.098 290 I CB 1.996 39.989 38.000 -0.011 0.000 1.266 290 I HN 0.324 nan 8.210 nan 0.000 0.434 291 I N 4.726 125.313 120.570 0.027 0.000 2.328 291 I HA 0.241 4.408 4.170 -0.004 0.000 0.287 291 I C -0.420 175.715 176.117 0.030 0.000 1.012 291 I CA -0.223 61.100 61.300 0.038 0.000 1.195 291 I CB 1.124 39.158 38.000 0.056 0.000 1.350 291 I HN 0.499 nan 8.210 nan 0.000 0.464 292 D N 6.888 127.298 120.400 0.016 0.000 2.467 292 D HA 0.297 4.934 4.640 -0.004 0.000 0.220 292 D C 1.038 177.352 176.300 0.024 0.000 1.103 292 D CA -0.263 53.742 54.000 0.007 0.000 0.886 292 D CB 0.945 41.735 40.800 -0.016 0.000 1.025 292 D HN 0.401 nan 8.370 nan 0.000 0.514 293 L N 1.920 123.165 121.223 0.037 0.000 2.291 293 L HA 0.043 4.381 4.340 -0.004 0.000 0.214 293 L C 1.842 178.735 176.870 0.038 0.000 1.120 293 L CA 0.527 55.394 54.840 0.046 0.000 0.799 293 L CB -0.075 42.016 42.059 0.054 0.000 0.925 293 L HN 0.353 nan 8.230 nan 0.000 0.446 294 A N -0.726 122.111 122.820 0.028 0.000 2.370 294 A HA 0.096 4.414 4.320 -0.004 0.000 0.238 294 A C 1.978 179.570 177.584 0.013 0.000 1.289 294 A CA 0.085 52.136 52.037 0.024 0.000 0.885 294 A CB -0.213 18.800 19.000 0.021 0.000 0.961 294 A HN 0.138 nan 8.150 nan 0.000 0.499 295 V N -0.140 119.781 119.914 0.011 0.000 2.407 295 V HA -0.215 3.903 4.120 -0.004 0.000 0.248 295 V C 2.003 178.099 176.094 0.003 0.000 1.055 295 V CA 2.550 64.851 62.300 0.001 0.000 1.049 295 V CB -0.288 31.533 31.823 -0.003 0.000 0.662 295 V HN 0.735 nan 8.190 nan 0.000 0.455 296 E N -0.439 119.767 120.200 0.010 0.000 2.472 296 E HA 0.059 4.407 4.350 -0.004 0.000 0.200 296 E C 1.439 178.044 176.600 0.008 0.000 1.046 296 E CA 0.745 57.150 56.400 0.008 0.000 0.871 296 E CB -0.069 29.638 29.700 0.011 0.000 0.806 296 E HN 0.665 nan 8.360 nan 0.000 0.533 297 A N -0.990 121.835 122.820 0.010 0.000 2.564 297 A HA 0.510 4.828 4.320 -0.004 0.000 0.279 297 A C 1.227 178.813 177.584 0.005 0.000 1.232 297 A CA 0.340 52.383 52.037 0.010 0.000 0.950 297 A CB 0.291 19.302 19.000 0.017 0.000 1.138 297 A HN 0.240 nan 8.150 nan 0.000 0.526 298 G N -1.642 107.158 108.800 -0.000 0.000 2.238 298 G HA2 0.315 4.273 3.960 -0.004 0.000 0.217 298 G HA3 0.315 4.273 3.960 -0.004 0.000 0.217 298 G C 1.288 176.181 174.900 -0.011 0.000 0.996 298 G CA 0.401 45.498 45.100 -0.005 0.000 0.632 298 G HN 2.448 nan 8.290 nan 0.000 0.503 299 G N -0.382 108.411 108.800 -0.010 0.000 2.722 299 G HA2 0.005 3.963 3.960 -0.004 0.000 0.686 299 G HA3 0.005 3.963 3.960 -0.004 0.000 0.686 299 G C 0.282 175.164 174.900 -0.030 0.000 1.282 299 G CA 0.382 45.470 45.100 -0.020 0.000 0.817 299 G HN 0.766 nan 8.290 nan 0.000 0.605 300 N N -0.848 117.826 118.700 -0.044 0.000 2.457 300 N HA -0.023 4.715 4.740 -0.004 0.000 0.180 300 N C 0.737 176.177 175.510 -0.115 0.000 1.050 300 N CA 1.348 54.350 53.050 -0.079 0.000 0.906 300 N CB 0.245 38.672 38.487 -0.101 0.000 0.968 300 N HN 0.685 nan 8.380 nan 0.000 0.445 301 C N 2.514 121.758 119.300 -0.093 0.000 2.340 301 C HA 0.383 4.840 4.460 -0.004 0.000 0.323 301 C C -1.466 173.492 174.990 -0.053 0.000 1.260 301 C CA -1.869 57.096 59.018 -0.089 0.000 1.464 301 C CB 1.290 28.975 27.740 -0.092 0.000 2.156 301 C HN 0.183 nan 8.230 nan 0.000 0.476 302 P HA -0.008 nan 4.420 nan 0.000 0.233 302 P C 1.210 178.499 177.300 -0.019 0.000 1.167 302 P CA 1.009 64.093 63.100 -0.027 0.000 0.770 302 P CB 0.123 31.810 31.700 -0.023 0.000 0.837 303 L N -0.236 120.977 121.223 -0.017 0.000 2.395 303 L HA 0.001 4.339 4.340 -0.004 0.000 0.218 303 L C 1.349 178.209 176.870 -0.017 0.000 1.130 303 L CA 0.286 55.121 54.840 -0.008 0.000 0.826 303 L CB -0.575 41.489 42.059 0.009 0.000 0.941 303 L HN 0.019 nan 8.230 nan 0.000 0.451 304 S N 0.031 115.717 115.700 -0.024 0.000 2.576 304 S HA 0.237 4.704 4.470 -0.004 0.000 0.276 304 S C -0.194 174.389 174.600 -0.028 0.000 1.339 304 S CA -0.508 57.674 58.200 -0.030 0.000 1.039 304 S CB 1.158 64.338 63.200 -0.033 0.000 0.902 304 S HN 0.181 nan 8.310 nan 0.000 0.516 305 E N 1.770 121.950 120.200 -0.033 0.000 2.260 305 E HA 0.351 4.699 4.350 -0.004 0.000 0.266 305 E C -2.901 173.678 176.600 -0.036 0.000 0.887 305 E CA -2.420 53.962 56.400 -0.030 0.000 0.777 305 E CB 1.827 31.510 29.700 -0.028 0.000 1.205 305 E HN 0.412 nan 8.360 nan 0.000 0.414 306 P HA -0.044 nan 4.420 nan 0.000 0.260 306 P C 0.666 177.951 177.300 -0.025 0.000 1.172 306 P CA 1.098 64.185 63.100 -0.021 0.000 0.760 306 P CB 0.369 32.062 31.700 -0.011 0.000 0.773 307 G N 1.823 110.605 108.800 -0.030 0.000 2.157 307 G HA2 -0.219 3.739 3.960 -0.004 0.000 0.248 307 G HA3 -0.219 3.739 3.960 -0.004 0.000 0.248 307 G C -0.104 174.762 174.900 -0.057 0.000 0.979 307 G CA 0.246 45.336 45.100 -0.018 0.000 0.650 307 G HN 0.668 nan 8.290 nan 0.000 0.529 308 K N -0.838 119.499 120.400 -0.106 0.000 2.495 308 K HA 0.775 5.093 4.320 -0.004 0.000 0.268 308 K C -0.840 175.669 176.600 -0.153 0.000 1.008 308 K CA -1.377 54.843 56.287 -0.112 0.000 0.882 308 K CB 1.795 34.262 32.500 -0.055 0.000 1.443 308 K HN 0.083 nan 8.250 nan 0.000 0.447 309 I N 2.075 122.577 120.570 -0.112 0.000 2.306 309 I HA 0.153 4.321 4.170 -0.004 0.000 0.288 309 I C -0.311 175.781 176.117 -0.042 0.000 1.036 309 I CA -1.113 60.138 61.300 -0.081 0.000 1.221 309 I CB 1.527 39.500 38.000 -0.044 0.000 1.385 309 I HN 0.256 nan 8.210 nan 0.000 0.472 310 V N 7.348 127.240 119.914 -0.038 0.000 2.775 310 V HA 0.218 4.336 4.120 -0.004 0.000 0.299 310 V C 0.246 176.332 176.094 -0.014 0.000 1.062 310 V CA -0.372 61.913 62.300 -0.026 0.000 1.063 310 V CB 1.696 33.505 31.823 -0.025 0.000 0.994 310 V HN 0.392 nan 8.190 nan 0.000 0.483 311 V N 5.004 124.908 119.914 -0.018 0.000 2.444 311 V HA 0.592 4.710 4.120 -0.004 0.000 0.294 311 V C -0.209 175.861 176.094 -0.039 0.000 1.022 311 V CA -0.689 61.603 62.300 -0.013 0.000 0.850 311 V CB 1.550 33.368 31.823 -0.008 0.000 0.992 311 V HN 0.890 nan 8.190 nan 0.000 0.426 312 K N 3.037 123.416 120.400 -0.034 0.000 2.571 312 K HA 0.411 4.729 4.320 -0.004 0.000 0.252 312 K C -0.404 176.174 176.600 -0.038 0.000 0.956 312 K CA -0.632 55.579 56.287 -0.125 0.000 0.822 312 K CB 0.804 33.231 32.500 -0.122 0.000 1.286 312 K HN 0.881 nan 8.250 nan 0.000 0.439 313 H N 1.247 120.316 119.070 -0.002 0.000 2.936 313 H HA -0.184 4.370 4.556 -0.004 0.000 0.276 313 H C 0.684 176.015 175.328 0.005 0.000 1.216 313 H CA 1.439 57.487 56.048 -0.000 0.000 1.132 313 H CB -1.348 28.412 29.762 -0.003 0.000 1.303 313 H HN 1.157 nan 8.280 nan 0.000 0.370 314 G N -1.134 107.709 108.800 0.072 0.000 2.184 314 G HA2 -0.311 3.647 3.960 -0.004 0.000 0.264 314 G HA3 -0.311 3.647 3.960 -0.004 0.000 0.264 314 G C 0.275 175.215 174.900 0.068 0.000 0.975 314 G CA 0.373 45.509 45.100 0.059 0.000 0.642 314 G HN 0.489 nan 8.290 nan 0.000 0.536 315 V N 0.400 120.362 119.914 0.079 0.000 2.483 315 V HA 0.525 4.643 4.120 -0.004 0.000 0.295 315 V C 0.401 176.529 176.094 0.056 0.000 1.035 315 V CA -0.771 61.572 62.300 0.073 0.000 0.896 315 V CB 1.831 33.698 31.823 0.074 0.000 0.986 315 V HN 0.243 nan 8.190 nan 0.000 0.447 316 K N 4.280 124.716 120.400 0.059 0.000 2.268 316 K HA 0.530 4.847 4.320 -0.004 0.000 0.276 316 K C -1.040 175.580 176.600 0.034 0.000 1.080 316 K CA -0.339 55.977 56.287 0.048 0.000 0.910 316 K CB 0.764 33.307 32.500 0.071 0.000 1.163 316 K HN 0.492 nan 8.250 nan 0.000 0.465 317 I N 3.832 124.410 120.570 0.013 0.000 2.312 317 I HA 0.112 4.280 4.170 -0.004 0.000 0.291 317 I C -0.358 175.744 176.117 -0.025 0.000 1.031 317 I CA -0.528 60.770 61.300 -0.003 0.000 1.293 317 I CB 1.286 39.280 38.000 -0.009 0.000 1.403 317 I HN 0.156 nan 8.210 nan 0.000 0.484 318 V N 5.339 125.236 119.914 -0.028 0.000 2.435 318 V HA 0.695 4.813 4.120 -0.004 0.000 0.290 318 V C 0.770 176.808 176.094 -0.094 0.000 1.030 318 V CA -0.413 61.839 62.300 -0.079 0.000 0.881 318 V CB 1.474 33.285 31.823 -0.019 0.000 0.983 318 V HN 0.901 nan 8.190 nan 0.000 0.445 319 G N 2.442 111.134 108.800 -0.180 0.000 4.917 319 G HA2 0.207 4.165 3.960 -0.004 0.000 0.244 319 G HA3 0.207 4.165 3.960 -0.004 0.000 0.244 319 G C 0.029 174.868 174.900 -0.101 0.000 1.072 319 G CA -0.425 44.615 45.100 -0.101 0.000 0.850 319 G HN 0.681 nan 8.290 nan 0.000 0.559 320 H N 1.381 120.454 119.070 0.004 0.000 3.016 320 H HA 0.068 4.622 4.556 -0.004 0.000 0.345 320 H C 0.938 176.264 175.328 -0.002 0.000 1.066 320 H CA 1.287 57.334 56.048 -0.002 0.000 1.390 320 H CB 0.910 30.668 29.762 -0.006 0.000 1.344 320 H HN 0.388 nan 8.280 nan 0.000 0.605 321 T N -0.433 114.198 114.554 0.127 0.000 2.928 321 T HA 0.099 4.447 4.350 -0.004 0.000 0.284 321 T C 0.659 175.390 174.700 0.051 0.000 1.008 321 T CA -1.024 61.114 62.100 0.063 0.000 1.057 321 T CB 1.081 69.969 68.868 0.033 0.000 1.018 321 T HN 0.655 nan 8.240 nan 0.000 0.493 322 N N 0.808 119.525 118.700 0.029 0.000 2.688 322 N HA -0.163 4.575 4.740 -0.004 0.000 0.258 322 N C 0.656 176.175 175.510 0.015 0.000 1.016 322 N CA 0.722 53.780 53.050 0.013 0.000 0.747 322 N CB -1.496 36.985 38.487 -0.011 0.000 0.895 322 N HN 0.570 nan 8.380 nan 0.000 0.543 323 V N 0.822 120.755 119.914 0.032 0.000 2.407 323 V HA -0.151 3.967 4.120 -0.004 0.000 0.248 323 V C -0.462 175.641 176.094 0.015 0.000 1.055 323 V CA 2.148 64.461 62.300 0.021 0.000 1.049 323 V CB -0.931 30.918 31.823 0.043 0.000 0.662 323 V HN 0.421 nan 8.190 nan 0.000 0.455 324 P HA -0.166 nan 4.420 nan 0.000 0.217 324 P C 1.976 179.279 177.300 0.005 0.000 1.148 324 P CA 1.949 65.067 63.100 0.031 0.000 0.828 324 P CB -0.107 31.621 31.700 0.047 0.000 0.783 325 S N -1.022 114.669 115.700 -0.014 0.000 2.515 325 S HA -0.055 4.413 4.470 -0.004 0.000 0.231 325 S C 1.594 176.171 174.600 -0.038 0.000 0.987 325 S CA 0.504 58.683 58.200 -0.034 0.000 0.936 325 S CB -0.657 62.516 63.200 -0.045 0.000 0.766 325 S HN 0.066 nan 8.310 nan 0.000 0.528 326 R N 0.228 120.703 120.500 -0.041 0.000 2.313 326 R HA 0.126 4.464 4.340 -0.004 0.000 0.199 326 R C 0.099 176.384 176.300 -0.026 0.000 0.958 326 R CA 0.449 56.511 56.100 -0.063 0.000 1.047 326 R CB 0.248 30.481 30.300 -0.113 0.000 0.955 326 R HN 0.313 nan 8.270 nan 0.000 0.481 327 V N -0.658 119.256 119.914 0.000 0.000 2.666 327 V HA 0.312 4.429 4.120 -0.004 0.000 0.306 327 V C 0.935 177.027 176.094 -0.002 0.000 1.156 327 V CA -0.187 62.123 62.300 0.016 0.000 1.274 327 V CB 0.672 32.526 31.823 0.051 0.000 1.536 327 V HN 0.139 nan 8.190 nan 0.000 0.640 328 A N 1.164 123.975 122.820 -0.015 0.000 2.015 328 A HA 0.080 4.398 4.320 -0.004 0.000 0.219 328 A C 2.264 179.839 177.584 -0.015 0.000 1.163 328 A CA 1.913 53.937 52.037 -0.021 0.000 0.646 328 A CB -0.068 18.913 19.000 -0.032 0.000 0.806 328 A HN 0.867 nan 8.150 nan 0.000 0.448 329 A N -0.641 122.171 122.820 -0.013 0.000 2.066 329 A HA -0.056 4.262 4.320 -0.004 0.000 0.218 329 A C 1.700 179.277 177.584 -0.010 0.000 1.157 329 A CA 1.709 53.739 52.037 -0.010 0.000 0.670 329 A CB -0.268 18.725 19.000 -0.012 0.000 0.804 329 A HN 0.406 nan 8.150 nan 0.000 0.453 330 D N -0.616 119.774 120.400 -0.017 0.000 2.262 330 D HA 0.186 4.824 4.640 -0.004 0.000 0.212 330 D C 2.227 178.528 176.300 0.002 0.000 0.964 330 D CA 1.141 55.128 54.000 -0.021 0.000 0.875 330 D CB -0.171 40.598 40.800 -0.053 0.000 0.996 330 D HN 0.320 nan 8.370 nan 0.000 0.497 331 A N 0.281 123.107 122.820 0.010 0.000 1.930 331 A HA -0.118 4.200 4.320 -0.004 0.000 0.217 331 A C 2.344 179.965 177.584 0.063 0.000 1.175 331 A CA 1.635 53.695 52.037 0.038 0.000 0.627 331 A CB -0.521 18.494 19.000 0.026 0.000 0.815 331 A HN 0.126 nan 8.150 nan 0.000 0.443 332 S N 0.267 115.985 115.700 0.031 0.000 2.354 332 S HA -0.098 4.370 4.470 -0.004 0.000 0.219 332 S C -0.263 174.386 174.600 0.081 0.000 1.035 332 S CA 1.721 59.945 58.200 0.040 0.000 1.037 332 S CB -1.135 62.072 63.200 0.011 0.000 0.956 332 S HN 0.549 nan 8.310 nan 0.000 0.428 333 P HA -0.045 nan 4.420 nan 0.000 0.219 333 P C 1.182 178.514 177.300 0.053 0.000 1.146 333 P CA 1.006 64.138 63.100 0.054 0.000 0.808 333 P CB -0.178 31.541 31.700 0.032 0.000 0.779 334 L N -2.851 118.404 121.223 0.054 0.000 2.209 334 L HA -0.006 4.332 4.340 -0.004 0.000 0.207 334 L C 2.548 179.438 176.870 0.033 0.000 1.094 334 L CA 0.716 55.575 54.840 0.032 0.000 0.790 334 L CB -0.778 41.295 42.059 0.024 0.000 0.932 334 L HN -0.144 nan 8.230 nan 0.000 0.447 335 F N 1.111 121.021 119.950 -0.065 0.000 2.134 335 F HA -0.210 4.315 4.527 -0.002 0.000 0.299 335 F C 2.497 178.200 175.800 -0.162 0.000 1.097 335 F CA 1.388 59.325 58.000 -0.104 0.000 1.264 335 F CB -0.099 38.851 39.000 -0.084 0.000 1.001 335 F HN -0.004 nan 8.300 nan 0.000 0.479 336 A N -0.353 122.535 122.820 0.113 0.000 2.019 336 A HA -0.184 4.134 4.320 -0.004 0.000 0.219 336 A C 2.172 179.700 177.584 -0.093 0.000 1.164 336 A CA 1.615 53.649 52.037 -0.006 0.000 0.644 336 A CB -0.574 18.504 19.000 0.130 0.000 0.805 336 A HN 0.432 nan 8.150 nan 0.000 0.449 337 K N -0.380 119.988 120.400 -0.053 0.000 2.167 337 K HA -0.041 4.277 4.320 -0.004 0.000 0.203 337 K C 1.491 178.022 176.600 -0.115 0.000 1.052 337 K CA 0.800 57.060 56.287 -0.045 0.000 0.956 337 K CB -0.113 32.379 32.500 -0.014 0.000 0.735 337 K HN 0.391 nan 8.250 nan 0.000 0.451 338 N N 1.326 119.896 118.700 -0.217 0.000 2.069 338 N HA -0.159 4.578 4.740 -0.004 0.000 0.191 338 N C 1.830 177.162 175.510 -0.297 0.000 1.031 338 N CA 1.189 54.065 53.050 -0.290 0.000 0.852 338 N CB -0.230 37.963 38.487 -0.489 0.000 1.018 338 N HN 0.147 nan 8.380 nan 0.000 0.423 339 L N 0.257 121.189 121.223 -0.485 0.000 2.056 339 L HA -0.092 4.246 4.340 -0.004 0.000 0.207 339 L C 2.295 179.034 176.870 -0.218 0.000 1.078 339 L CA 0.482 54.948 54.840 -0.623 0.000 0.749 339 L CB -0.406 40.697 42.059 -1.592 0.000 0.901 339 L HN 0.121 nan 8.230 nan 0.000 0.433 340 L N 0.140 121.318 121.223 -0.074 0.000 2.083 340 L HA -0.157 4.181 4.340 -0.004 0.000 0.209 340 L C 2.177 179.141 176.870 0.156 0.000 1.083 340 L CA 1.741 56.740 54.840 0.264 0.000 0.752 340 L CB -0.739 41.472 42.059 0.253 0.000 0.899 340 L HN 0.235 nan 8.230 nan 0.000 0.433 341 N N -0.945 117.799 118.700 0.074 0.000 2.270 341 N HA -0.176 4.561 4.740 -0.004 0.000 0.181 341 N C 1.733 177.314 175.510 0.119 0.000 1.016 341 N CA 1.322 54.412 53.050 0.067 0.000 0.870 341 N CB -0.356 38.146 38.487 0.025 0.000 0.979 341 N HN 0.451 nan 8.380 nan 0.000 0.431 342 F N 1.323 121.262 119.950 -0.019 0.000 2.259 342 F HA 0.089 4.613 4.527 -0.005 0.000 0.298 342 F C 1.952 177.824 175.800 0.119 0.000 1.088 342 F CA 0.586 58.588 58.000 0.004 0.000 1.358 342 F CB -0.204 38.740 39.000 -0.093 0.000 1.040 342 F HN -0.058 nan 8.300 nan 0.000 0.505 343 L N -1.162 120.054 121.223 -0.012 0.000 2.408 343 L HA 0.047 4.385 4.340 -0.004 0.000 0.215 343 L C 1.980 178.902 176.870 0.088 0.000 1.081 343 L CA 0.929 55.754 54.840 -0.024 0.000 0.840 343 L CB -0.595 41.609 42.059 0.243 0.000 1.002 343 L HN -0.012 nan 8.230 nan 0.000 0.468 344 T N 1.119 115.723 114.554 0.084 0.000 2.746 344 T HA -0.052 4.296 4.350 -0.004 0.000 0.267 344 T C -0.728 173.937 174.700 -0.059 0.000 1.039 344 T CA 1.580 63.711 62.100 0.052 0.000 1.142 344 T CB -0.960 67.940 68.868 0.053 0.000 0.866 344 T HN 0.318 nan 8.240 nan 0.000 0.444 345 P HA -0.023 nan 4.420 nan 0.000 0.228 345 P C 0.191 177.147 177.300 -0.573 0.000 1.151 345 P CA 1.079 63.922 63.100 -0.429 0.000 0.770 345 P CB -0.104 31.225 31.700 -0.619 0.000 0.786 346 H N -2.886 116.127 119.070 -0.095 0.000 2.674 346 H HA 0.235 4.789 4.556 -0.003 0.000 0.274 346 H C -0.200 175.092 175.328 -0.059 0.000 1.121 346 H CA -0.316 55.675 56.048 -0.096 0.000 1.132 346 H CB 0.259 29.921 29.762 -0.168 0.000 1.606 346 H HN -0.144 nan 8.280 nan 0.000 0.558 347 V N 3.573 123.500 119.914 0.023 0.000 2.333 347 V HA 0.071 4.189 4.120 -0.004 0.000 0.274 347 V C -0.153 175.918 176.094 -0.039 0.000 1.028 347 V CA -1.068 61.226 62.300 -0.010 0.000 0.851 347 V CB 0.447 32.259 31.823 -0.018 0.000 1.000 347 V HN 0.394 nan 8.190 nan 0.000 0.456 348 D N 4.076 124.452 120.400 -0.040 0.000 2.382 348 D HA 0.048 4.685 4.640 -0.004 0.000 0.240 348 D C -0.048 176.221 176.300 -0.053 0.000 1.146 348 D CA -0.652 53.323 54.000 -0.043 0.000 0.897 348 D CB 0.796 41.576 40.800 -0.033 0.000 1.197 348 D HN 0.221 nan 8.370 nan 0.000 0.432 349 K N 1.309 121.682 120.400 -0.045 0.000 2.395 349 K HA 0.022 4.340 4.320 -0.004 0.000 0.283 349 K C -0.549 176.023 176.600 -0.048 0.000 1.068 349 K CA 0.204 56.464 56.287 -0.045 0.000 1.039 349 K CB -0.389 32.090 32.500 -0.035 0.000 0.924 349 K HN 0.320 nan 8.250 nan 0.000 0.468 350 D N 3.275 123.640 120.400 -0.059 0.000 3.133 350 D HA -0.155 4.483 4.640 -0.004 0.000 0.239 350 D C -0.410 175.854 176.300 -0.061 0.000 1.136 350 D CA 1.227 55.190 54.000 -0.061 0.000 0.898 350 D CB -0.699 40.074 40.800 -0.046 0.000 0.959 350 D HN 0.701 nan 8.370 nan 0.000 0.415 351 T N -1.185 113.322 114.554 -0.078 0.000 3.147 351 T HA 0.033 4.381 4.350 -0.004 0.000 0.275 351 T C 0.600 175.244 174.700 -0.094 0.000 0.879 351 T CA -0.229 61.828 62.100 -0.071 0.000 0.863 351 T CB 0.802 69.637 68.868 -0.055 0.000 1.236 351 T HN 0.293 nan 8.240 nan 0.000 0.582 352 K N 2.142 122.456 120.400 -0.143 0.000 3.244 352 K HA -0.147 4.171 4.320 -0.004 0.000 0.270 352 K C -0.307 176.198 176.600 -0.160 0.000 1.016 352 K CA 0.906 57.072 56.287 -0.200 0.000 0.754 352 K CB -1.631 30.771 32.500 -0.163 0.000 1.326 352 K HN 0.543 nan 8.250 nan 0.000 0.465 353 T N -1.093 113.379 114.554 -0.137 0.000 2.883 353 T HA 0.619 4.967 4.350 -0.004 0.000 0.301 353 T C -1.216 173.460 174.700 -0.040 0.000 1.158 353 T CA -0.979 61.079 62.100 -0.070 0.000 1.007 353 T CB 1.690 70.536 68.868 -0.037 0.000 1.186 353 T HN 0.198 nan 8.240 nan 0.000 0.499 354 L N 3.429 124.660 121.223 0.014 0.000 2.305 354 L HA 0.745 5.083 4.340 -0.004 0.000 0.284 354 L C -1.238 175.655 176.870 0.038 0.000 1.013 354 L CA -0.879 53.990 54.840 0.049 0.000 0.819 354 L CB 1.649 43.766 42.059 0.097 0.000 1.227 354 L HN 0.558 nan 8.230 nan 0.000 0.417 355 V N 4.886 124.821 119.914 0.036 0.000 2.488 355 V HA 0.378 4.496 4.120 -0.004 0.000 0.293 355 V C -0.037 176.073 176.094 0.026 0.000 1.027 355 V CA -0.629 61.690 62.300 0.032 0.000 0.862 355 V CB 1.736 33.579 31.823 0.032 0.000 1.008 355 V HN 0.656 nan 8.190 nan 0.000 0.428 356 M N 3.519 123.092 119.600 -0.044 0.000 2.108 356 M HA 0.375 4.853 4.480 -0.004 0.000 0.354 356 M C 1.099 177.380 176.300 -0.032 0.000 1.229 356 M CA -0.591 54.592 55.300 -0.195 0.000 1.081 356 M CB 1.035 33.442 32.600 -0.321 0.000 1.606 356 M HN 0.598 nan 8.290 nan 0.000 0.467 357 K N 3.694 124.133 120.400 0.065 0.000 2.160 357 K HA -0.096 4.222 4.320 -0.004 0.000 0.206 357 K C 1.030 177.663 176.600 0.055 0.000 1.047 357 K CA 1.770 58.109 56.287 0.087 0.000 0.930 357 K CB -0.077 32.499 32.500 0.127 0.000 0.720 357 K HN 0.830 nan 8.250 nan 0.000 0.450 358 L N -2.900 118.351 121.223 0.046 0.000 2.888 358 L HA -0.436 3.902 4.340 -0.004 0.000 0.410 358 L C 1.355 178.258 176.870 0.055 0.000 0.695 358 L CA 1.923 56.797 54.840 0.056 0.000 3.192 358 L CB -1.027 41.064 42.059 0.053 0.000 0.613 358 L HN 0.220 nan 8.230 nan 0.000 0.765 359 E N 0.177 120.407 120.200 0.050 0.000 2.152 359 E HA -0.078 4.270 4.350 -0.004 0.000 0.192 359 E C 0.555 177.187 176.600 0.053 0.000 0.983 359 E CA 0.744 57.171 56.400 0.045 0.000 0.818 359 E CB -0.066 29.657 29.700 0.037 0.000 0.758 359 E HN 0.412 nan 8.360 nan 0.000 0.467 360 D N 1.432 121.873 120.400 0.069 0.000 2.451 360 D HA -0.103 4.535 4.640 -0.004 0.000 0.254 360 D C 0.863 177.214 176.300 0.086 0.000 1.204 360 D CA 0.198 54.251 54.000 0.088 0.000 0.896 360 D CB 0.556 41.443 40.800 0.146 0.000 1.136 360 D HN 0.280 nan 8.370 nan 0.000 0.499 361 E N 1.629 121.873 120.200 0.074 0.000 2.274 361 E HA -0.150 4.198 4.350 -0.004 0.000 0.194 361 E C 1.370 178.019 176.600 0.083 0.000 0.996 361 E CA 0.543 56.983 56.400 0.066 0.000 0.840 361 E CB -0.252 29.475 29.700 0.045 0.000 0.772 361 E HN 0.362 nan 8.360 nan 0.000 0.491 362 T N 1.138 115.759 114.554 0.112 0.000 2.699 362 T HA -0.129 4.218 4.350 -0.004 0.000 0.268 362 T C 1.906 176.742 174.700 0.227 0.000 1.036 362 T CA 1.648 63.850 62.100 0.170 0.000 1.147 362 T CB -0.097 68.915 68.868 0.240 0.000 0.862 362 T HN 0.087 nan 8.240 nan 0.000 0.446 363 V N 1.357 121.374 119.914 0.171 0.000 2.446 363 V HA -0.081 4.037 4.120 -0.004 0.000 0.244 363 V C 2.687 178.898 176.094 0.195 0.000 1.039 363 V CA 1.729 64.121 62.300 0.153 0.000 1.045 363 V CB -0.540 31.284 31.823 0.001 0.000 0.681 363 V HN 0.616 nan 8.190 nan 0.000 0.459 364 S N 1.265 117.042 115.700 0.129 0.000 2.362 364 S HA -0.032 4.435 4.470 -0.004 0.000 0.221 364 S C 2.095 176.749 174.600 0.090 0.000 1.032 364 S CA 1.198 59.462 58.200 0.106 0.000 0.973 364 S CB -0.905 62.338 63.200 0.072 0.000 0.849 364 S HN 0.491 nan 8.310 nan 0.000 0.465 365 G N 0.102 108.944 108.800 0.070 0.000 2.559 365 G HA2 -0.035 3.922 3.960 -0.004 0.000 0.216 365 G HA3 -0.035 3.922 3.960 -0.004 0.000 0.216 365 G C 1.335 176.255 174.900 0.033 0.000 1.126 365 G CA 1.222 46.346 45.100 0.041 0.000 0.778 365 G HN 0.571 nan 8.290 nan 0.000 0.543 366 T N -1.382 113.214 114.554 0.070 0.000 2.971 366 T HA 0.109 4.457 4.350 -0.004 0.000 0.252 366 T C 0.953 175.740 174.700 0.144 0.000 1.022 366 T CA -0.169 61.965 62.100 0.055 0.000 0.980 366 T CB -0.270 68.568 68.868 -0.049 0.000 1.044 366 T HN 0.148 nan 8.240 nan 0.000 0.501 367 C N 2.615 122.035 119.300 0.200 0.000 2.464 367 C HA 0.555 5.013 4.460 -0.004 0.000 0.370 367 C C 1.829 176.796 174.990 -0.038 0.000 1.267 367 C CA -0.536 58.516 59.018 0.058 0.000 1.781 367 C CB -0.785 27.038 27.740 0.137 0.000 2.431 367 C HN 0.369 nan 8.230 nan 0.000 0.556 368 V N 4.468 124.320 119.914 -0.102 0.000 2.490 368 V HA 0.190 4.308 4.120 -0.004 0.000 0.238 368 V C 1.277 177.327 176.094 -0.074 0.000 1.056 368 V CA 1.294 63.557 62.300 -0.062 0.000 1.075 368 V CB -0.339 31.458 31.823 -0.044 0.000 0.746 368 V HN 0.868 nan 8.190 nan 0.000 0.479 369 T N 1.268 115.755 114.554 -0.112 0.000 2.924 369 T HA 0.651 4.998 4.350 -0.004 0.000 0.291 369 T C -1.027 173.592 174.700 -0.135 0.000 1.045 369 T CA -0.767 61.277 62.100 -0.093 0.000 1.015 369 T CB 1.610 70.441 68.868 -0.061 0.000 1.103 369 T HN 0.526 nan 8.240 nan 0.000 0.496 370 R N 2.485 122.934 120.500 -0.084 0.000 2.522 370 R HA 0.336 4.673 4.340 -0.004 0.000 0.273 370 R C -1.713 174.570 176.300 -0.029 0.000 1.133 370 R CA -0.415 55.642 56.100 -0.071 0.000 0.969 370 R CB 0.772 31.031 30.300 -0.068 0.000 1.235 370 R HN 0.670 nan 8.270 nan 0.000 0.433 371 D N 2.948 123.338 120.400 -0.017 0.000 2.904 371 D HA -0.164 4.474 4.640 -0.004 0.000 0.231 371 D C 1.155 177.453 176.300 -0.005 0.000 1.185 371 D CA 2.625 56.623 54.000 -0.003 0.000 0.783 371 D CB -0.892 39.912 40.800 0.006 0.000 0.961 371 D HN 1.098 nan 8.370 nan 0.000 0.409 372 G N -1.010 107.785 108.800 -0.007 0.000 2.396 372 G HA2 -0.101 3.857 3.960 -0.004 0.000 0.242 372 G HA3 -0.101 3.857 3.960 -0.004 0.000 0.242 372 G C 0.441 175.336 174.900 -0.008 0.000 1.069 372 G CA 0.610 45.707 45.100 -0.006 0.000 0.633 372 G HN 1.460 nan 8.290 nan 0.000 0.517 373 A N -0.363 122.450 122.820 -0.011 0.000 2.401 373 A HA 0.853 5.170 4.320 -0.004 0.000 0.310 373 A C 0.234 177.808 177.584 -0.016 0.000 1.075 373 A CA -0.475 51.556 52.037 -0.010 0.000 0.746 373 A CB 1.245 20.242 19.000 -0.005 0.000 1.277 373 A HN 0.668 nan 8.150 nan 0.000 0.425 374 I N 0.000 120.561 120.570 -0.015 0.000 2.984 374 I HA 0.000 4.168 4.170 -0.004 0.000 0.288 374 I CA 0.000 61.289 61.300 -0.018 0.000 1.566 374 I CB 0.000 37.992 38.000 -0.013 0.000 1.214 374 I HN 0.000 nan 8.210 nan 0.000 0.494