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 8ldh_1_A DATA FIRST_RESID 1 DATA SEQUENCE ATLKDKLIGH LATSQEPRSY NKITVVGVGA VGMACAISIL MKDLADEVAL DATA SEQUENCE VDVMEDKLKG EMMDLQHGSL FLHTAKIVSG KDYSVSAGSK LVVITAGARQ DATA SEQUENCE QEGESRLNLV QRNVNIFKFI IPNIVKHSPD CIILVVSNPV DVLTYVAWKL DATA SEQUENCE SGLPMHRIIG SGCNLDSARF RYLMGERLGV HSCSCHGWVI GEHGDSVPSV DATA SEQUENCE WSGMNVASIK LHPLDGTNKD KQDWKKLHKD VVDSAYEVIK LKGYTSWAIG DATA SEQUENCE LSVADLAETI MKNLCRVHPV STMVKDFYGI KDNVFLSLPC VLNDHGISNI DATA SEQUENCE VKMKLKPNEE QQLQKSATTL WDIQKDLKF 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.589 177.584 0.008 0.000 1.274 1 A CA 0.000 52.042 52.037 0.008 0.000 0.836 1 A CB 0.000 19.004 19.000 0.007 0.000 0.831 2 T N 0.506 115.066 114.554 0.011 0.000 2.863 2 T HA 0.422 4.790 4.350 0.029 0.000 0.285 2 T C 1.268 175.973 174.700 0.008 0.000 1.009 2 T CA -0.390 61.717 62.100 0.010 0.000 0.989 2 T CB 1.468 70.346 68.868 0.015 0.000 1.004 2 T HN 0.345 nan 8.240 nan 0.000 0.455 3 L N 3.211 124.437 121.223 0.005 0.000 2.013 3 L HA -0.151 4.206 4.340 0.029 0.000 0.212 3 L C 2.526 179.397 176.870 0.002 0.000 1.073 3 L CA 2.010 56.850 54.840 0.001 0.000 0.753 3 L CB -0.314 41.745 42.059 -0.001 0.000 0.890 3 L HN 0.717 nan 8.230 nan 0.000 0.432 4 K N -0.418 119.986 120.400 0.007 0.000 2.074 4 K HA -0.249 4.088 4.320 0.029 0.000 0.209 4 K C 1.683 178.294 176.600 0.018 0.000 1.048 4 K CA 2.120 58.415 56.287 0.013 0.000 0.926 4 K CB -0.083 32.429 32.500 0.021 0.000 0.713 4 K HN 0.379 nan 8.250 nan 0.000 0.444 5 D N -0.044 120.371 120.400 0.025 0.000 2.234 5 D HA -0.048 4.609 4.640 0.029 0.000 0.205 5 D C 1.464 177.770 176.300 0.010 0.000 0.962 5 D CA 0.851 54.873 54.000 0.037 0.000 0.855 5 D CB 0.254 41.083 40.800 0.047 0.000 0.951 5 D HN 0.230 nan 8.370 nan 0.000 0.500 6 K N -0.137 120.264 120.400 0.001 0.000 2.305 6 K HA -0.015 4.323 4.320 0.029 0.000 0.199 6 K C 1.677 178.265 176.600 -0.020 0.000 1.047 6 K CA 0.265 56.547 56.287 -0.007 0.000 0.976 6 K CB 0.383 32.880 32.500 -0.004 0.000 0.765 6 K HN 0.014 nan 8.250 nan 0.000 0.474 7 L N 0.033 121.242 121.223 -0.024 0.000 2.537 7 L HA 0.247 4.604 4.340 0.029 0.000 0.224 7 L C -0.358 176.479 176.870 -0.055 0.000 1.065 7 L CA 0.548 55.369 54.840 -0.032 0.000 0.860 7 L CB 0.765 42.812 42.059 -0.020 0.000 1.086 7 L HN -0.136 nan 8.230 nan 0.000 0.482 8 I N 1.012 121.537 120.570 -0.075 0.000 2.382 8 I HA 0.503 4.690 4.170 0.029 0.000 0.285 8 I C 0.662 176.585 176.117 -0.323 0.000 1.007 8 I CA -0.443 60.776 61.300 -0.135 0.000 1.142 8 I CB 0.368 38.322 38.000 -0.077 0.000 1.289 8 I HN 0.108 nan 8.210 nan 0.000 0.453 9 G N 5.978 114.548 108.800 -0.383 0.000 2.568 9 G HA2 0.600 4.577 3.960 0.029 0.000 0.293 9 G HA3 0.600 4.577 3.960 0.029 0.000 0.293 9 G C -0.611 173.754 174.900 -0.890 0.000 1.347 9 G CA -0.275 44.471 45.100 -0.589 0.000 1.039 9 G HN 0.624 nan 8.290 nan 0.000 0.523 10 H N -1.108 117.964 119.070 0.003 0.000 2.930 10 H HA 0.370 4.943 4.556 0.029 0.000 0.371 10 H C -1.062 174.269 175.328 0.004 0.000 1.169 10 H CA -0.692 55.358 56.048 0.004 0.000 1.157 10 H CB 2.138 31.903 29.762 0.004 0.000 1.789 10 H HN 0.243 nan 8.280 nan 0.000 0.547 11 L N 1.156 122.451 121.223 0.121 0.000 2.453 11 L HA 0.253 4.610 4.340 0.029 0.000 0.261 11 L C 1.506 178.425 176.870 0.082 0.000 1.179 11 L CA 0.151 55.034 54.840 0.072 0.000 0.813 11 L CB 0.732 42.820 42.059 0.048 0.000 1.110 11 L HN 0.904 nan 8.230 nan 0.000 0.466 12 A N 1.498 124.350 122.820 0.053 0.000 2.172 12 A HA 0.056 4.393 4.320 0.029 0.000 0.216 12 A C 0.798 178.399 177.584 0.029 0.000 1.154 12 A CA 0.993 53.053 52.037 0.040 0.000 0.701 12 A CB -0.562 18.454 19.000 0.028 0.000 0.789 12 A HN 0.675 nan 8.150 nan 0.000 0.465 13 T N -0.256 114.318 114.554 0.033 0.000 2.876 13 T HA 0.602 4.969 4.350 0.029 0.000 0.289 13 T C -0.525 174.193 174.700 0.030 0.000 1.014 13 T CA 0.197 62.312 62.100 0.026 0.000 0.986 13 T CB 1.683 70.564 68.868 0.022 0.000 1.021 13 T HN 0.606 nan 8.240 nan 0.000 0.458 14 S N 2.781 118.495 115.700 0.024 0.000 2.636 14 S HA 0.687 5.174 4.470 0.029 0.000 0.268 14 S C -2.150 172.464 174.600 0.024 0.000 1.159 14 S CA -1.105 57.112 58.200 0.028 0.000 0.815 14 S CB 1.800 65.017 63.200 0.029 0.000 1.130 14 S HN 0.607 nan 8.310 nan 0.000 0.471 15 Q N 0.099 119.916 119.800 0.028 0.000 2.284 15 Q HA 0.400 4.758 4.340 0.029 0.000 0.269 15 Q C -1.520 174.496 176.000 0.026 0.000 1.026 15 Q CA -0.558 55.263 55.803 0.030 0.000 0.831 15 Q CB 2.583 31.347 28.738 0.044 0.000 1.322 15 Q HN 0.761 nan 8.270 nan 0.000 0.419 16 E N 2.928 123.137 120.200 0.016 0.000 2.708 16 E HA -0.067 4.300 4.350 0.029 0.000 0.260 16 E C -2.067 174.534 176.600 0.002 0.000 0.937 16 E CA -0.588 55.815 56.400 0.005 0.000 0.953 16 E CB 0.170 29.869 29.700 -0.001 0.000 0.915 16 E HN 0.250 nan 8.360 nan 0.000 0.487 17 P HA -0.058 nan 4.420 nan 0.000 0.271 17 P C -0.952 176.314 177.300 -0.056 0.000 1.233 17 P CA 0.503 63.594 63.100 -0.016 0.000 0.795 17 P CB 0.501 32.193 31.700 -0.014 0.000 0.936 18 R N -1.385 119.070 120.500 -0.076 0.000 2.604 18 R HA 0.672 5.029 4.340 0.029 0.000 0.261 18 R C -1.814 174.336 176.300 -0.250 0.000 1.080 18 R CA -0.669 55.313 56.100 -0.197 0.000 0.917 18 R CB 0.732 30.997 30.300 -0.057 0.000 1.252 18 R HN 0.270 nan 8.270 nan 0.000 0.456 19 S N 1.732 117.183 115.700 -0.415 0.000 2.668 19 S HA 0.443 4.930 4.470 0.029 0.000 0.277 19 S C -0.979 173.376 174.600 -0.409 0.000 1.170 19 S CA -0.447 57.599 58.200 -0.257 0.000 0.994 19 S CB 0.800 63.928 63.200 -0.119 0.000 1.051 19 S HN 0.685 nan 8.310 nan 0.000 0.484 20 Y N 1.474 121.785 120.300 0.019 0.000 2.467 20 Y HA 0.292 4.859 4.550 0.028 0.000 0.259 20 Y C 0.811 176.724 175.900 0.023 0.000 1.084 20 Y CA -0.277 57.836 58.100 0.022 0.000 1.275 20 Y CB 0.320 38.792 38.460 0.021 0.000 1.208 20 Y HN 0.506 nan 8.280 nan 0.000 0.511 21 N N 0.611 119.405 118.700 0.156 0.000 2.610 21 N HA 0.110 4.868 4.740 0.029 0.000 0.309 21 N C -0.636 174.911 175.510 0.061 0.000 1.536 21 N CA -0.308 52.802 53.050 0.100 0.000 0.954 21 N CB 0.476 39.018 38.487 0.093 0.000 1.310 21 N HN -0.015 nan 8.380 nan 0.000 0.502 22 K N 1.456 121.882 120.400 0.044 0.000 2.412 22 K HA 0.268 4.605 4.320 0.029 0.000 0.281 22 K C -0.692 175.921 176.600 0.022 0.000 1.027 22 K CA 0.243 56.542 56.287 0.020 0.000 0.989 22 K CB 0.567 33.067 32.500 0.001 0.000 0.935 22 K HN 0.215 nan 8.250 nan 0.000 0.475 23 I N 2.654 123.233 120.570 0.014 0.000 2.608 23 I HA 0.231 4.419 4.170 0.029 0.000 0.295 23 I C -0.601 175.515 176.117 -0.003 0.000 1.049 23 I CA -0.854 60.452 61.300 0.010 0.000 1.063 23 I CB 2.539 40.547 38.000 0.014 0.000 1.248 23 I HN 0.555 nan 8.210 nan 0.000 0.424 24 T N 4.462 119.011 114.554 -0.008 0.000 2.841 24 T HA 0.577 4.945 4.350 0.029 0.000 0.283 24 T C -0.498 174.186 174.700 -0.027 0.000 1.000 24 T CA -0.567 61.518 62.100 -0.025 0.000 0.977 24 T CB 2.118 70.968 68.868 -0.029 0.000 0.979 24 T HN 0.194 nan 8.240 nan 0.000 0.446 25 V N 2.798 122.687 119.914 -0.040 0.000 2.495 25 V HA 0.502 4.640 4.120 0.029 0.000 0.298 25 V C -0.176 175.883 176.094 -0.060 0.000 1.031 25 V CA -0.896 61.381 62.300 -0.039 0.000 0.871 25 V CB 1.866 33.672 31.823 -0.030 0.000 0.988 25 V HN 0.714 nan 8.190 nan 0.000 0.432 26 V N 3.704 123.589 119.914 -0.049 0.000 2.350 26 V HA 0.865 5.003 4.120 0.029 0.000 0.276 26 V C 0.582 176.655 176.094 -0.035 0.000 1.028 26 V CA 0.470 62.738 62.300 -0.054 0.000 0.860 26 V CB 0.717 32.521 31.823 -0.032 0.000 0.990 26 V HN 1.364 nan 8.190 nan 0.000 0.453 27 G N 3.686 112.462 108.800 -0.040 0.000 3.367 27 G HA2 0.033 4.010 3.960 0.029 0.000 0.686 27 G HA3 0.033 4.010 3.960 0.029 0.000 0.686 27 G C -0.603 174.273 174.900 -0.041 0.000 1.146 27 G CA -0.411 44.673 45.100 -0.026 0.000 0.913 27 G HN 1.614 nan 8.290 nan 0.000 0.554 28 V N 1.632 121.517 119.914 -0.047 0.000 2.852 28 V HA 0.767 4.904 4.120 0.029 0.000 0.359 28 V C 1.201 177.253 176.094 -0.070 0.000 1.244 28 V CA 0.773 63.039 62.300 -0.057 0.000 1.371 28 V CB 0.057 31.846 31.823 -0.057 0.000 1.491 28 V HN 1.606 nan 8.190 nan 0.000 0.603 29 G N 0.893 109.649 108.800 -0.073 0.000 2.666 29 G HA2 0.515 4.492 3.960 0.029 0.000 0.207 29 G HA3 0.515 4.492 3.960 0.029 0.000 0.207 29 G C 1.049 175.865 174.900 -0.141 0.000 1.481 29 G CA 0.088 45.126 45.100 -0.102 0.000 1.071 29 G HN 0.688 nan 8.290 nan 0.000 0.572 30 A N -1.723 120.989 122.820 -0.179 0.000 1.943 30 A HA 0.237 4.574 4.320 0.029 0.000 0.213 30 A C 2.426 179.918 177.584 -0.153 0.000 1.181 30 A CA 1.528 53.431 52.037 -0.223 0.000 0.653 30 A CB -0.454 18.345 19.000 -0.335 0.000 0.833 30 A HN 0.387 nan 8.150 nan 0.000 0.451 31 V N 0.021 119.882 119.914 -0.088 0.000 2.379 31 V HA -0.090 4.047 4.120 0.029 0.000 0.245 31 V C 2.782 178.847 176.094 -0.048 0.000 1.044 31 V CA 1.736 64.002 62.300 -0.056 0.000 1.036 31 V CB -1.468 30.346 31.823 -0.015 0.000 0.664 31 V HN 0.541 nan 8.190 nan 0.000 0.453 32 G N -0.076 108.696 108.800 -0.047 0.000 2.433 32 G HA2 -0.231 3.746 3.960 0.029 0.000 0.216 32 G HA3 -0.231 3.746 3.960 0.029 0.000 0.216 32 G C 1.499 176.376 174.900 -0.039 0.000 1.186 32 G CA 1.028 46.105 45.100 -0.038 0.000 0.779 32 G HN 0.303 nan 8.290 nan 0.000 0.543 33 M N 1.203 120.768 119.600 -0.058 0.000 2.296 33 M HA 0.149 4.646 4.480 0.029 0.000 0.265 33 M C 2.810 179.103 176.300 -0.012 0.000 1.064 33 M CA 0.774 56.051 55.300 -0.039 0.000 1.109 33 M CB -1.099 31.472 32.600 -0.049 0.000 1.396 33 M HN 0.335 nan 8.290 nan 0.000 0.430 34 A N -0.944 121.846 122.820 -0.050 0.000 1.898 34 A HA -0.106 4.232 4.320 0.029 0.000 0.214 34 A C 2.477 180.091 177.584 0.050 0.000 1.183 34 A CA 1.270 53.303 52.037 -0.006 0.000 0.622 34 A CB -1.060 17.857 19.000 -0.139 0.000 0.824 34 A HN 0.527 nan 8.150 nan 0.000 0.444 35 C N -0.714 118.595 119.300 0.015 0.000 2.429 35 C HA 0.054 4.532 4.460 0.029 0.000 0.277 35 C C 3.266 178.274 174.990 0.029 0.000 1.262 35 C CA 0.865 59.896 59.018 0.022 0.000 1.733 35 C CB -1.269 26.474 27.740 0.005 0.000 2.010 35 C HN 0.684 nan 8.230 nan 0.000 0.483 36 A N -0.321 122.512 122.820 0.021 0.000 1.968 36 A HA -0.026 4.311 4.320 0.029 0.000 0.217 36 A C 2.114 179.722 177.584 0.041 0.000 1.169 36 A CA 1.159 53.209 52.037 0.021 0.000 0.638 36 A CB -0.474 18.530 19.000 0.006 0.000 0.812 36 A HN 0.523 nan 8.150 nan 0.000 0.446 37 I N -0.273 120.335 120.570 0.064 0.000 2.876 37 I HA -0.053 4.135 4.170 0.029 0.000 0.264 37 I C 1.746 177.913 176.117 0.084 0.000 1.204 37 I CA 1.083 62.433 61.300 0.083 0.000 1.485 37 I CB -0.294 37.779 38.000 0.122 0.000 1.103 37 I HN 0.229 nan 8.210 nan 0.000 0.446 38 S N 0.662 116.414 115.700 0.086 0.000 2.439 38 S HA 0.087 4.574 4.470 0.029 0.000 0.224 38 S C 1.933 176.567 174.600 0.057 0.000 1.029 38 S CA 0.442 58.688 58.200 0.077 0.000 0.946 38 S CB 0.185 63.435 63.200 0.084 0.000 0.797 38 S HN 0.313 nan 8.310 nan 0.000 0.504 39 I N 1.585 122.184 120.570 0.049 0.000 2.252 39 I HA -0.174 4.013 4.170 0.029 0.000 0.245 39 I C 2.000 178.145 176.117 0.047 0.000 1.102 39 I CA 1.069 62.393 61.300 0.041 0.000 1.385 39 I CB -0.365 37.654 38.000 0.031 0.000 1.064 39 I HN 0.216 nan 8.210 nan 0.000 0.414 40 L N -0.482 120.770 121.223 0.049 0.000 2.012 40 L HA -0.247 4.110 4.340 0.029 0.000 0.210 40 L C 2.588 179.494 176.870 0.059 0.000 1.073 40 L CA 1.501 56.372 54.840 0.052 0.000 0.748 40 L CB -0.423 41.666 42.059 0.049 0.000 0.891 40 L HN 0.270 nan 8.230 nan 0.000 0.431 41 M N -0.620 119.014 119.600 0.056 0.000 2.549 41 M HA -0.170 4.327 4.480 0.029 0.000 0.260 41 M C 1.781 178.115 176.300 0.057 0.000 1.076 41 M CA 1.482 56.814 55.300 0.052 0.000 1.090 41 M CB 0.071 32.699 32.600 0.047 0.000 1.418 41 M HN -0.104 nan 8.290 nan 0.000 0.486 42 K N -0.122 120.314 120.400 0.060 0.000 2.354 42 K HA 0.063 4.401 4.320 0.029 0.000 0.194 42 K C -0.544 176.096 176.600 0.067 0.000 1.038 42 K CA 0.320 56.642 56.287 0.059 0.000 1.052 42 K CB 0.511 33.041 32.500 0.050 0.000 0.861 42 K HN 0.202 nan 8.250 nan 0.000 0.535 43 D N 0.361 120.808 120.400 0.079 0.000 2.697 43 D HA -0.186 4.472 4.640 0.029 0.000 0.238 43 D C -0.034 176.303 176.300 0.062 0.000 1.152 43 D CA 0.393 54.445 54.000 0.087 0.000 0.666 43 D CB -1.046 39.820 40.800 0.110 0.000 1.037 43 D HN 0.112 nan 8.370 nan 0.000 0.423 44 L N -0.761 120.494 121.223 0.053 0.000 2.477 44 L HA 0.386 4.744 4.340 0.029 0.000 0.220 44 L C 1.159 178.056 176.870 0.044 0.000 1.106 44 L CA 0.824 55.690 54.840 0.044 0.000 0.851 44 L CB 0.210 42.291 42.059 0.037 0.000 0.994 44 L HN 0.360 nan 8.230 nan 0.000 0.462 45 A N -0.905 121.944 122.820 0.049 0.000 2.486 45 A HA 0.529 4.867 4.320 0.029 0.000 0.300 45 A C -0.270 177.346 177.584 0.054 0.000 1.048 45 A CA -0.320 51.746 52.037 0.048 0.000 0.696 45 A CB 0.859 19.881 19.000 0.037 0.000 1.278 45 A HN 0.164 nan 8.150 nan 0.000 0.405 46 D N 0.690 121.126 120.400 0.059 0.000 2.328 46 D HA 0.140 4.798 4.640 0.029 0.000 0.221 46 D C 0.214 176.538 176.300 0.040 0.000 1.072 46 D CA 0.466 54.503 54.000 0.060 0.000 0.850 46 D CB 0.410 41.259 40.800 0.081 0.000 0.922 46 D HN 0.600 nan 8.370 nan 0.000 0.516 47 E N -0.508 119.709 120.200 0.029 0.000 2.354 47 E HA 0.425 4.792 4.350 0.029 0.000 0.283 47 E C -2.027 174.577 176.600 0.007 0.000 0.938 47 E CA -0.783 55.623 56.400 0.011 0.000 0.777 47 E CB 2.177 31.874 29.700 -0.005 0.000 1.222 47 E HN -0.131 nan 8.360 nan 0.000 0.423 48 V N 2.369 122.284 119.914 0.000 0.000 2.525 48 V HA 0.754 4.891 4.120 0.029 0.000 0.299 48 V C -0.546 175.535 176.094 -0.022 0.000 1.034 48 V CA -0.547 61.750 62.300 -0.006 0.000 0.863 48 V CB 1.409 33.234 31.823 0.003 0.000 0.999 48 V HN 0.736 nan 8.190 nan 0.000 0.423 49 A N 6.273 129.073 122.820 -0.034 0.000 2.318 49 A HA 0.903 5.240 4.320 0.029 0.000 0.324 49 A C -0.896 176.647 177.584 -0.069 0.000 1.170 49 A CA -0.513 51.491 52.037 -0.055 0.000 0.810 49 A CB 0.872 19.832 19.000 -0.066 0.000 1.198 49 A HN 0.792 nan 8.150 nan 0.000 0.484 50 L N 3.015 124.190 121.223 -0.080 0.000 2.313 50 L HA 0.579 4.937 4.340 0.029 0.000 0.283 50 L C -0.973 175.819 176.870 -0.131 0.000 1.013 50 L CA -0.842 53.945 54.840 -0.088 0.000 0.816 50 L CB 1.739 43.757 42.059 -0.068 0.000 1.236 50 L HN 0.410 nan 8.230 nan 0.000 0.419 51 V N 2.409 122.227 119.914 -0.160 0.000 2.443 51 V HA 0.519 4.656 4.120 0.029 0.000 0.293 51 V C -0.841 175.145 176.094 -0.180 0.000 1.021 51 V CA -0.384 61.770 62.300 -0.243 0.000 0.848 51 V CB 1.968 33.534 31.823 -0.428 0.000 0.998 51 V HN 0.682 nan 8.190 nan 0.000 0.424 52 D N 1.863 122.175 120.400 -0.147 0.000 2.626 52 D HA 0.446 5.103 4.640 0.029 0.000 0.278 52 D C 0.527 176.794 176.300 -0.055 0.000 1.211 52 D CA -0.189 53.765 54.000 -0.077 0.000 0.903 52 D CB 2.785 43.550 40.800 -0.058 0.000 1.408 52 D HN 0.313 nan 8.370 nan 0.000 0.454 53 V N -1.369 118.537 119.914 -0.014 0.000 3.174 53 V HA 0.334 4.471 4.120 0.029 0.000 0.254 53 V C 1.076 177.160 176.094 -0.017 0.000 1.120 53 V CA 0.426 62.726 62.300 -0.001 0.000 1.114 53 V CB -0.421 31.415 31.823 0.022 0.000 0.756 53 V HN 0.376 nan 8.190 nan 0.000 0.467 54 M N 2.131 121.717 119.600 -0.024 0.000 2.497 54 M HA 0.258 4.755 4.480 0.029 0.000 0.336 54 M C 1.230 177.510 176.300 -0.034 0.000 1.378 54 M CA -0.106 55.178 55.300 -0.027 0.000 1.375 54 M CB 0.635 33.218 32.600 -0.029 0.000 1.337 54 M HN 0.301 nan 8.290 nan 0.000 0.461 55 E N 1.552 121.733 120.200 -0.031 0.000 2.103 55 E HA -0.278 4.089 4.350 0.029 0.000 0.229 55 E C 0.910 177.489 176.600 -0.035 0.000 1.061 55 E CA 2.194 58.574 56.400 -0.033 0.000 0.916 55 E CB -0.362 29.322 29.700 -0.027 0.000 0.806 55 E HN 0.688 nan 8.360 nan 0.000 0.489 56 D N 0.534 120.916 120.400 -0.031 0.000 2.103 56 D HA -0.181 4.476 4.640 0.029 0.000 0.190 56 D C 1.921 178.200 176.300 -0.035 0.000 0.997 56 D CA 1.979 55.961 54.000 -0.030 0.000 0.833 56 D CB -0.345 40.440 40.800 -0.025 0.000 0.961 56 D HN 0.043 nan 8.370 nan 0.000 0.447 57 K N 0.228 120.606 120.400 -0.037 0.000 2.113 57 K HA -0.132 4.205 4.320 0.029 0.000 0.208 57 K C 1.887 178.458 176.600 -0.048 0.000 1.047 57 K CA 0.752 57.014 56.287 -0.043 0.000 0.928 57 K CB -0.633 31.840 32.500 -0.044 0.000 0.716 57 K HN 0.111 nan 8.250 nan 0.000 0.446 58 L N 1.006 122.200 121.223 -0.049 0.000 1.994 58 L HA -0.090 4.267 4.340 0.029 0.000 0.208 58 L C 2.219 179.055 176.870 -0.056 0.000 1.071 58 L CA 1.993 56.800 54.840 -0.056 0.000 0.745 58 L CB -0.667 41.356 42.059 -0.061 0.000 0.892 58 L HN 0.224 nan 8.230 nan 0.000 0.431 59 K N -0.998 119.371 120.400 -0.051 0.000 2.057 59 K HA -0.116 4.222 4.320 0.029 0.000 0.207 59 K C 1.941 178.505 176.600 -0.060 0.000 1.049 59 K CA 1.412 57.669 56.287 -0.050 0.000 0.931 59 K CB -0.619 31.858 32.500 -0.040 0.000 0.714 59 K HN 0.487 nan 8.250 nan 0.000 0.440 60 G N 0.497 109.264 108.800 -0.056 0.000 2.422 60 G HA2 -0.194 3.784 3.960 0.029 0.000 0.218 60 G HA3 -0.194 3.784 3.960 0.029 0.000 0.218 60 G C 1.240 176.094 174.900 -0.077 0.000 1.140 60 G CA 0.417 45.478 45.100 -0.065 0.000 0.775 60 G HN 0.249 nan 8.290 nan 0.000 0.545 61 E N -0.010 120.150 120.200 -0.065 0.000 2.072 61 E HA -0.001 4.367 4.350 0.029 0.000 0.190 61 E C 2.395 178.955 176.600 -0.066 0.000 0.982 61 E CA 0.241 56.606 56.400 -0.059 0.000 0.803 61 E CB -0.403 29.266 29.700 -0.051 0.000 0.755 61 E HN 0.387 nan 8.360 nan 0.000 0.453 62 M N -0.046 119.512 119.600 -0.069 0.000 2.082 62 M HA -0.211 4.287 4.480 0.029 0.000 0.258 62 M C 2.267 178.508 176.300 -0.097 0.000 1.069 62 M CA 1.510 56.769 55.300 -0.068 0.000 1.102 62 M CB -0.090 32.473 32.600 -0.062 0.000 1.336 62 M HN 0.105 nan 8.290 nan 0.000 0.404 63 M N -0.662 118.853 119.600 -0.142 0.000 2.098 63 M HA -0.213 4.285 4.480 0.029 0.000 0.262 63 M C 1.743 177.782 176.300 -0.436 0.000 1.072 63 M CA 1.583 56.716 55.300 -0.278 0.000 1.133 63 M CB -0.664 31.772 32.600 -0.273 0.000 1.344 63 M HN 0.208 nan 8.290 nan 0.000 0.414 64 D N 0.838 121.067 120.400 -0.285 0.000 2.127 64 D HA -0.191 4.467 4.640 0.029 0.000 0.190 64 D C 1.956 178.192 176.300 -0.106 0.000 1.000 64 D CA 1.536 55.420 54.000 -0.192 0.000 0.839 64 D CB -0.267 40.485 40.800 -0.080 0.000 0.955 64 D HN 0.248 nan 8.370 nan 0.000 0.446 65 L N 0.013 121.196 121.223 -0.067 0.000 2.012 65 L HA -0.219 4.138 4.340 0.029 0.000 0.210 65 L C 2.720 179.591 176.870 0.002 0.000 1.073 65 L CA 1.323 56.156 54.840 -0.011 0.000 0.748 65 L CB -0.541 41.511 42.059 -0.013 0.000 0.891 65 L HN 0.168 nan 8.230 nan 0.000 0.431 66 Q N -0.839 118.946 119.800 -0.024 0.000 2.124 66 Q HA -0.223 4.134 4.340 0.029 0.000 0.202 66 Q C 2.018 178.086 176.000 0.113 0.000 0.977 66 Q CA 1.493 57.313 55.803 0.028 0.000 0.850 66 Q CB -0.181 28.573 28.738 0.027 0.000 0.901 66 Q HN 0.654 nan 8.270 nan 0.000 0.429 67 H N -1.621 117.448 119.070 -0.002 0.000 2.518 67 H HA -0.041 4.531 4.556 0.028 0.000 0.289 67 H C 1.685 177.000 175.328 -0.021 0.000 1.051 67 H CA 0.310 56.353 56.048 -0.008 0.000 1.280 67 H CB 0.173 29.945 29.762 0.016 0.000 1.380 67 H HN 0.300 nan 8.280 nan 0.000 0.566 68 G N -0.655 108.224 108.800 0.132 0.000 3.141 68 G HA2 -0.060 3.917 3.960 0.029 0.000 0.218 68 G HA3 -0.060 3.917 3.960 0.029 0.000 0.218 68 G C 1.361 176.239 174.900 -0.037 0.000 1.170 68 G CA 0.001 45.183 45.100 0.136 0.000 0.769 68 G HN 0.186 nan 8.290 nan 0.000 0.546 69 S N 0.778 116.433 115.700 -0.075 0.000 2.378 69 S HA -0.251 4.236 4.470 0.029 0.000 0.229 69 S C 2.175 176.656 174.600 -0.198 0.000 1.052 69 S CA 1.536 59.677 58.200 -0.097 0.000 1.084 69 S CB -0.342 62.818 63.200 -0.066 0.000 0.950 69 S HN 0.364 nan 8.310 nan 0.000 0.440 70 L N 0.950 121.940 121.223 -0.388 0.000 2.197 70 L HA -0.083 4.275 4.340 0.029 0.000 0.215 70 L C 1.494 178.110 176.870 -0.423 0.000 1.095 70 L CA 1.723 56.271 54.840 -0.487 0.000 0.764 70 L CB -0.711 40.903 42.059 -0.740 0.000 0.897 70 L HN 0.377 nan 8.230 nan 0.000 0.436 71 F N -1.930 117.978 119.950 -0.069 0.000 2.754 71 F HA 0.196 4.736 4.527 0.023 0.000 0.297 71 F C 1.005 176.699 175.800 -0.177 0.000 1.122 71 F CA -0.600 57.340 58.000 -0.100 0.000 1.400 71 F CB 0.032 39.000 39.000 -0.054 0.000 1.117 71 F HN -0.065 nan 8.300 nan 0.000 0.587 72 L N -1.234 119.947 121.223 -0.069 0.000 2.299 72 L HA 0.381 4.739 4.340 0.029 0.000 0.268 72 L C 0.118 176.811 176.870 -0.295 0.000 1.012 72 L CA -0.734 54.022 54.840 -0.140 0.000 0.816 72 L CB 1.102 43.154 42.059 -0.012 0.000 1.355 72 L HN -0.052 nan 8.230 nan 0.000 0.457 73 H N -1.835 117.262 119.070 0.044 0.000 2.767 73 H HA 0.110 4.673 4.556 0.013 0.000 0.260 73 H C -0.384 174.963 175.328 0.030 0.000 1.172 73 H CA -0.122 55.947 56.048 0.034 0.000 1.048 73 H CB 0.984 30.767 29.762 0.036 0.000 1.697 73 H HN 0.443 nan 8.280 nan 0.000 0.606 74 T N -0.693 113.930 114.554 0.115 0.000 2.772 74 T HA 0.481 4.848 4.350 0.029 0.000 0.288 74 T C 1.233 175.966 174.700 0.055 0.000 0.994 74 T CA -0.154 61.993 62.100 0.078 0.000 0.951 74 T CB 1.320 70.224 68.868 0.060 0.000 0.933 74 T HN 0.311 nan 8.240 nan 0.000 0.447 75 A N 4.831 127.683 122.820 0.054 0.000 1.930 75 A HA 0.169 4.507 4.320 0.029 0.000 0.217 75 A C 1.157 178.755 177.584 0.023 0.000 1.175 75 A CA 1.025 53.086 52.037 0.040 0.000 0.627 75 A CB -0.138 18.887 19.000 0.042 0.000 0.815 75 A HN 0.736 nan 8.150 nan 0.000 0.443 76 K N -0.048 120.364 120.400 0.019 0.000 2.545 76 K HA 0.611 4.948 4.320 0.029 0.000 0.252 76 K C -1.854 174.747 176.600 0.001 0.000 0.948 76 K CA -0.415 55.875 56.287 0.006 0.000 0.827 76 K CB 0.984 33.483 32.500 -0.002 0.000 1.128 76 K HN 0.257 nan 8.250 nan 0.000 0.429 77 I N 4.979 125.548 120.570 -0.003 0.000 2.404 77 I HA 0.444 4.632 4.170 0.029 0.000 0.293 77 I C -0.447 175.658 176.117 -0.020 0.000 0.992 77 I CA -1.030 60.264 61.300 -0.010 0.000 1.149 77 I CB 1.827 39.825 38.000 -0.004 0.000 1.315 77 I HN 0.369 nan 8.210 nan 0.000 0.446 78 V N 2.081 121.976 119.914 -0.031 0.000 3.188 78 V HA 0.915 5.052 4.120 0.029 0.000 0.305 78 V C -0.624 175.436 176.094 -0.057 0.000 1.232 78 V CA -0.593 61.682 62.300 -0.042 0.000 1.043 78 V CB 1.925 33.721 31.823 -0.044 0.000 1.068 78 V HN 0.796 nan 8.190 nan 0.000 0.439 79 S N 0.420 116.081 115.700 -0.065 0.000 2.546 79 S HA 1.001 5.488 4.470 0.029 0.000 0.274 79 S C -0.338 174.205 174.600 -0.094 0.000 1.121 79 S CA -0.071 58.080 58.200 -0.082 0.000 0.887 79 S CB 1.567 64.724 63.200 -0.072 0.000 1.094 79 S HN 2.395 nan 8.310 nan 0.000 0.474 80 G N 0.694 109.419 108.800 -0.126 0.000 2.742 80 G HA2 0.506 4.483 3.960 0.029 0.000 0.296 80 G HA3 0.506 4.483 3.960 0.029 0.000 0.296 80 G C -0.304 174.494 174.900 -0.171 0.000 1.436 80 G CA -0.815 44.203 45.100 -0.136 0.000 0.928 80 G HN 0.762 nan 8.290 nan 0.000 0.520 81 K N 0.247 120.576 120.400 -0.120 0.000 2.243 81 K HA 0.078 4.416 4.320 0.029 0.000 0.201 81 K C 0.511 177.065 176.600 -0.076 0.000 1.051 81 K CA 0.518 56.750 56.287 -0.092 0.000 0.970 81 K CB 0.174 32.649 32.500 -0.043 0.000 0.755 81 K HN 0.428 nan 8.250 nan 0.000 0.465 82 D N -1.133 119.222 120.400 -0.075 0.000 2.264 82 D HA 0.026 4.683 4.640 0.029 0.000 0.249 82 D C 0.096 176.343 176.300 -0.087 0.000 1.070 82 D CA -0.143 53.853 54.000 -0.006 0.000 0.912 82 D CB 0.630 41.419 40.800 -0.018 0.000 1.193 82 D HN 0.086 nan 8.370 nan 0.000 0.427 83 Y N 0.611 120.870 120.300 -0.067 0.000 2.519 83 Y HA -0.039 4.529 4.550 0.029 0.000 0.287 83 Y C 2.462 178.158 175.900 -0.340 0.000 1.128 83 Y CA 0.795 58.842 58.100 -0.087 0.000 1.282 83 Y CB -0.093 38.410 38.460 0.073 0.000 1.027 83 Y HN 0.423 nan 8.280 nan 0.000 0.551 84 S N -1.551 113.866 115.700 -0.471 0.000 2.469 84 S HA -0.127 4.360 4.470 0.029 0.000 0.238 84 S C 1.954 176.354 174.600 -0.333 0.000 0.998 84 S CA 0.966 58.688 58.200 -0.797 0.000 0.957 84 S CB -0.942 61.935 63.200 -0.539 0.000 0.764 84 S HN 0.215 nan 8.310 nan 0.000 0.514 85 V N 2.683 122.465 119.914 -0.220 0.000 2.913 85 V HA -0.081 4.056 4.120 0.029 0.000 0.260 85 V C 2.561 178.582 176.094 -0.122 0.000 1.098 85 V CA 1.739 63.949 62.300 -0.150 0.000 1.121 85 V CB -0.595 31.144 31.823 -0.140 0.000 0.714 85 V HN 0.843 nan 8.190 nan 0.000 0.487 86 S N -0.163 115.465 115.700 -0.120 0.000 2.556 86 S HA 0.324 4.812 4.470 0.029 0.000 0.216 86 S C 1.137 175.737 174.600 0.001 0.000 0.970 86 S CA 0.311 58.480 58.200 -0.051 0.000 0.912 86 S CB 0.026 63.209 63.200 -0.029 0.000 0.790 86 S HN 0.501 nan 8.310 nan 0.000 0.504 87 A N 1.514 124.326 122.820 -0.015 0.000 2.504 87 A HA 0.432 4.769 4.320 0.029 0.000 0.280 87 A C 1.398 178.999 177.584 0.027 0.000 1.125 87 A CA 0.503 52.568 52.037 0.046 0.000 0.873 87 A CB -1.507 17.500 19.000 0.012 0.000 0.997 87 A HN 1.679 nan 8.150 nan 0.000 0.542 88 G N 1.980 110.805 108.800 0.042 0.000 2.157 88 G HA2 -0.043 3.935 3.960 0.029 0.000 0.118 88 G HA3 -0.043 3.935 3.960 0.029 0.000 0.118 88 G C 0.069 174.980 174.900 0.018 0.000 1.032 88 G CA -0.037 45.075 45.100 0.020 0.000 0.697 88 G HN 1.032 nan 8.290 nan 0.000 0.495 89 S N 0.358 116.077 115.700 0.031 0.000 2.586 89 S HA 0.491 4.978 4.470 0.029 0.000 0.274 89 S C 1.342 175.966 174.600 0.041 0.000 1.281 89 S CA -0.568 57.649 58.200 0.028 0.000 1.035 89 S CB 1.776 64.991 63.200 0.026 0.000 0.962 89 S HN 0.284 nan 8.310 nan 0.000 0.512 90 K N 0.780 121.206 120.400 0.043 0.000 2.076 90 K HA 0.213 4.551 4.320 0.029 0.000 0.204 90 K C 0.328 176.956 176.600 0.046 0.000 1.051 90 K CA 0.727 57.047 56.287 0.055 0.000 0.949 90 K CB 0.008 32.541 32.500 0.056 0.000 0.726 90 K HN 0.438 nan 8.250 nan 0.000 0.443 91 L N 1.090 122.333 121.223 0.033 0.000 2.431 91 L HA 0.357 4.714 4.340 0.029 0.000 0.266 91 L C -1.609 175.270 176.870 0.015 0.000 0.978 91 L CA -0.723 54.131 54.840 0.024 0.000 0.822 91 L CB 2.400 44.472 42.059 0.021 0.000 1.310 91 L HN -0.268 nan 8.230 nan 0.000 0.409 92 V N 4.533 124.453 119.914 0.010 0.000 2.487 92 V HA 0.443 4.580 4.120 0.029 0.000 0.298 92 V C -0.276 175.812 176.094 -0.009 0.000 1.028 92 V CA -0.647 61.654 62.300 0.001 0.000 0.860 92 V CB 2.077 33.904 31.823 0.006 0.000 0.991 92 V HN 0.464 nan 8.190 nan 0.000 0.427 93 V N 6.206 126.112 119.914 -0.014 0.000 2.370 93 V HA 0.504 4.641 4.120 0.029 0.000 0.283 93 V C -0.116 175.961 176.094 -0.028 0.000 1.023 93 V CA -0.383 61.906 62.300 -0.017 0.000 0.857 93 V CB 1.500 33.317 31.823 -0.011 0.000 0.985 93 V HN 0.676 nan 8.190 nan 0.000 0.443 94 I N 4.651 125.198 120.570 -0.038 0.000 2.321 94 I HA 0.410 4.598 4.170 0.029 0.000 0.291 94 I C 0.783 176.897 176.117 -0.003 0.000 0.998 94 I CA -0.068 61.195 61.300 -0.062 0.000 1.227 94 I CB 1.835 39.730 38.000 -0.175 0.000 1.368 94 I HN 0.758 nan 8.210 nan 0.000 0.466 95 T N 1.845 116.405 114.554 0.010 0.000 3.337 95 T HA 0.506 4.873 4.350 0.029 0.000 0.299 95 T C 0.018 174.756 174.700 0.064 0.000 0.998 95 T CA -0.411 61.714 62.100 0.041 0.000 0.948 95 T CB 0.236 69.110 68.868 0.011 0.000 1.170 95 T HN 0.548 nan 8.240 nan 0.000 0.508 96 A N 0.185 123.064 122.820 0.098 0.000 2.292 96 A HA 0.956 5.293 4.320 0.029 0.000 0.319 96 A C 0.482 178.234 177.584 0.278 0.000 1.206 96 A CA -0.299 51.822 52.037 0.142 0.000 0.835 96 A CB 0.850 19.925 19.000 0.125 0.000 1.164 96 A HN 1.019 nan 8.150 nan 0.000 0.505 97 G N -0.428 108.482 108.800 0.184 0.000 2.506 97 G HA2 0.708 4.685 3.960 0.029 0.000 0.292 97 G HA3 0.708 4.685 3.960 0.029 0.000 0.292 97 G C -0.724 174.216 174.900 0.066 0.000 1.425 97 G CA 0.090 45.279 45.100 0.147 0.000 0.788 97 G HN 1.552 nan 8.290 nan 0.000 0.490 98 A N -0.509 122.324 122.820 0.021 0.000 2.282 98 A HA 0.820 5.157 4.320 0.029 0.000 0.319 98 A C 0.803 178.384 177.584 -0.006 0.000 1.121 98 A CA -0.506 51.532 52.037 0.002 0.000 0.836 98 A CB 1.305 20.295 19.000 -0.016 0.000 1.146 98 A HN 0.669 nan 8.150 nan 0.000 0.494 99 R N -0.669 119.826 120.500 -0.009 0.000 2.437 99 R HA 0.193 4.551 4.340 0.029 0.000 0.257 99 R C -0.476 175.810 176.300 -0.024 0.000 0.927 99 R CA 0.464 56.557 56.100 -0.011 0.000 1.078 99 R CB -0.020 30.277 30.300 -0.005 0.000 1.161 99 R HN 0.941 nan 8.270 nan 0.000 0.529 100 Q N 0.559 120.340 119.800 -0.030 0.000 3.120 100 Q HA -0.140 4.217 4.340 0.029 0.000 0.070 100 Q C -1.525 174.454 176.000 -0.035 0.000 1.644 100 Q CA 0.258 56.038 55.803 -0.039 0.000 0.291 100 Q CB 0.071 28.781 28.738 -0.048 0.000 0.583 100 Q HN 0.108 nan 8.270 nan 0.000 0.322 101 Q N 1.833 121.615 119.800 -0.031 0.000 2.385 101 Q HA 0.271 4.629 4.340 0.029 0.000 0.262 101 Q C -0.546 175.439 176.000 -0.026 0.000 1.050 101 Q CA -0.543 55.245 55.803 -0.025 0.000 0.903 101 Q CB 1.047 29.774 28.738 -0.017 0.000 1.325 101 Q HN 0.731 nan 8.270 nan 0.000 0.485 102 E N 0.212 120.400 120.200 -0.020 0.000 2.562 102 E HA 0.043 4.410 4.350 0.029 0.000 0.241 102 E C 0.143 176.736 176.600 -0.013 0.000 1.136 102 E CA 0.818 57.207 56.400 -0.017 0.000 0.952 102 E CB -0.756 28.936 29.700 -0.012 0.000 0.975 102 E HN 0.778 nan 8.360 nan 0.000 0.494 103 G N 3.879 112.670 108.800 -0.016 0.000 2.137 103 G HA2 -0.323 3.654 3.960 0.029 0.000 0.237 103 G HA3 -0.323 3.654 3.960 0.029 0.000 0.237 103 G C -0.031 174.863 174.900 -0.010 0.000 1.002 103 G CA 0.334 45.428 45.100 -0.010 0.000 0.702 103 G HN 0.624 nan 8.290 nan 0.000 0.515 104 E N 0.794 120.982 120.200 -0.019 0.000 2.249 104 E HA 0.586 4.953 4.350 0.029 0.000 0.280 104 E C 0.822 177.402 176.600 -0.033 0.000 1.016 104 E CA 0.034 56.419 56.400 -0.025 0.000 0.830 104 E CB 0.691 30.372 29.700 -0.032 0.000 1.081 104 E HN 0.480 nan 8.360 nan 0.000 0.395 105 S N 3.714 119.392 115.700 -0.037 0.000 2.585 105 S HA 0.249 4.736 4.470 0.029 0.000 0.277 105 S C 0.963 175.521 174.600 -0.069 0.000 1.241 105 S CA -0.754 57.419 58.200 -0.046 0.000 1.041 105 S CB 1.788 64.965 63.200 -0.038 0.000 0.987 105 S HN 0.725 nan 8.310 nan 0.000 0.512 106 R N 0.704 121.164 120.500 -0.065 0.000 2.200 106 R HA -0.033 4.324 4.340 0.029 0.000 0.234 106 R C 1.807 178.044 176.300 -0.104 0.000 1.127 106 R CA 0.987 57.042 56.100 -0.075 0.000 0.989 106 R CB -0.394 29.870 30.300 -0.060 0.000 0.869 106 R HN 0.839 nan 8.270 nan 0.000 0.459 107 L N 0.411 121.560 121.223 -0.123 0.000 2.072 107 L HA -0.154 4.204 4.340 0.029 0.000 0.205 107 L C 1.464 178.197 176.870 -0.228 0.000 1.079 107 L CA 1.571 56.302 54.840 -0.182 0.000 0.752 107 L CB -0.330 41.610 42.059 -0.198 0.000 0.906 107 L HN 0.340 nan 8.230 nan 0.000 0.436 108 N N -0.287 118.289 118.700 -0.207 0.000 2.270 108 N HA -0.183 4.574 4.740 0.029 0.000 0.181 108 N C 1.732 177.157 175.510 -0.142 0.000 1.016 108 N CA 0.793 53.721 53.050 -0.204 0.000 0.870 108 N CB 0.127 38.535 38.487 -0.132 0.000 0.979 108 N HN 0.210 nan 8.380 nan 0.000 0.431 109 L N 1.097 122.249 121.223 -0.117 0.000 2.109 109 L HA -0.038 4.320 4.340 0.029 0.000 0.207 109 L C 1.921 178.716 176.870 -0.124 0.000 1.086 109 L CA 1.159 55.939 54.840 -0.100 0.000 0.760 109 L CB -0.152 41.859 42.059 -0.080 0.000 0.910 109 L HN -0.117 nan 8.230 nan 0.000 0.437 110 V N -0.829 119.000 119.914 -0.142 0.000 2.488 110 V HA -0.188 3.949 4.120 0.029 0.000 0.246 110 V C 2.484 178.471 176.094 -0.178 0.000 1.046 110 V CA 1.389 63.592 62.300 -0.162 0.000 1.053 110 V CB -0.390 31.349 31.823 -0.138 0.000 0.679 110 V HN 0.490 nan 8.190 nan 0.000 0.458 111 Q N 0.581 120.275 119.800 -0.176 0.000 2.084 111 Q HA -0.162 4.195 4.340 0.029 0.000 0.202 111 Q C 2.334 178.258 176.000 -0.127 0.000 0.978 111 Q CA 1.765 57.468 55.803 -0.168 0.000 0.844 111 Q CB -0.286 28.319 28.738 -0.221 0.000 0.898 111 Q HN 0.458 nan 8.270 nan 0.000 0.426 112 R N -0.186 120.245 120.500 -0.115 0.000 2.083 112 R HA -0.109 4.249 4.340 0.029 0.000 0.237 112 R C 1.972 178.218 176.300 -0.091 0.000 1.137 112 R CA 1.508 57.563 56.100 -0.074 0.000 0.951 112 R CB -0.437 29.827 30.300 -0.060 0.000 0.851 112 R HN 0.422 nan 8.270 nan 0.000 0.434 113 N N 0.377 118.972 118.700 -0.174 0.000 2.166 113 N HA -0.118 4.639 4.740 0.029 0.000 0.186 113 N C 1.896 177.172 175.510 -0.390 0.000 1.019 113 N CA 0.922 53.775 53.050 -0.329 0.000 0.856 113 N CB -0.168 38.046 38.487 -0.454 0.000 0.993 113 N HN 0.018 nan 8.380 nan 0.000 0.426 114 V N 2.454 122.206 119.914 -0.268 0.000 2.380 114 V HA -0.210 3.927 4.120 0.029 0.000 0.251 114 V C 1.687 177.746 176.094 -0.058 0.000 1.063 114 V CA 1.410 63.613 62.300 -0.161 0.000 1.055 114 V CB -0.395 31.359 31.823 -0.114 0.000 0.657 114 V HN 0.391 nan 8.190 nan 0.000 0.455 115 N N -0.352 118.334 118.700 -0.023 0.000 2.446 115 N HA 0.090 4.848 4.740 0.029 0.000 0.179 115 N C 1.651 177.276 175.510 0.191 0.000 1.054 115 N CA 1.001 54.085 53.050 0.056 0.000 0.905 115 N CB 0.205 38.740 38.487 0.080 0.000 0.973 115 N HN 0.477 nan 8.380 nan 0.000 0.448 116 I N -0.349 120.338 120.570 0.194 0.000 2.494 116 I HA -0.074 4.114 4.170 0.029 0.000 0.250 116 I C 1.504 177.866 176.117 0.407 0.000 1.112 116 I CA 0.629 62.127 61.300 0.331 0.000 1.438 116 I CB -0.256 37.912 38.000 0.280 0.000 1.111 116 I HN -0.144 nan 8.210 nan 0.000 0.431 117 F N 2.101 122.063 119.950 0.021 0.000 2.234 117 F HA -0.081 4.464 4.527 0.029 0.000 0.299 117 F C 2.417 178.138 175.800 -0.131 0.000 1.087 117 F CA 0.885 58.867 58.000 -0.030 0.000 1.340 117 F CB -0.801 38.178 39.000 -0.037 0.000 1.031 117 F HN -0.029 nan 8.300 nan 0.000 0.500 118 K N -0.622 119.748 120.400 -0.049 0.000 2.152 118 K HA -0.193 4.144 4.320 0.029 0.000 0.206 118 K C 1.891 178.133 176.600 -0.596 0.000 1.048 118 K CA 1.560 57.614 56.287 -0.388 0.000 0.933 118 K CB -0.482 31.645 32.500 -0.623 0.000 0.721 118 K HN 0.271 nan 8.250 nan 0.000 0.447 119 F N 0.120 120.056 119.950 -0.025 0.000 2.473 119 F HA 0.067 4.611 4.527 0.028 0.000 0.294 119 F C 1.983 177.633 175.800 -0.251 0.000 1.103 119 F CA 0.157 58.096 58.000 -0.102 0.000 1.442 119 F CB -0.105 38.869 39.000 -0.042 0.000 1.097 119 F HN -0.109 nan 8.300 nan 0.000 0.547 120 I N 0.126 120.649 120.570 -0.078 0.000 2.244 120 I HA -0.212 3.975 4.170 0.029 0.000 0.231 120 I C 2.298 178.211 176.117 -0.341 0.000 1.065 120 I CA 1.031 62.194 61.300 -0.228 0.000 1.358 120 I CB -0.567 37.389 38.000 -0.073 0.000 1.130 120 I HN -0.052 nan 8.210 nan 0.000 0.411 121 I N 1.077 121.506 120.570 -0.234 0.000 2.315 121 I HA -0.201 3.986 4.170 0.029 0.000 0.251 121 I C -0.421 175.602 176.117 -0.157 0.000 1.125 121 I CA 1.747 62.938 61.300 -0.182 0.000 1.392 121 I CB -1.875 36.020 38.000 -0.175 0.000 1.065 121 I HN 0.199 nan 8.210 nan 0.000 0.424 122 P HA -0.101 nan 4.420 nan 0.000 0.217 122 P C 1.245 178.451 177.300 -0.156 0.000 1.151 122 P CA 1.495 64.499 63.100 -0.160 0.000 0.828 122 P CB -0.120 31.476 31.700 -0.173 0.000 0.788 123 N N -0.906 117.669 118.700 -0.208 0.000 2.270 123 N HA -0.068 4.690 4.740 0.029 0.000 0.181 123 N C 1.550 177.079 175.510 0.032 0.000 1.016 123 N CA 0.604 53.561 53.050 -0.155 0.000 0.870 123 N CB -0.147 38.097 38.487 -0.406 0.000 0.979 123 N HN 0.018 nan 8.380 nan 0.000 0.431 124 I N 0.982 121.567 120.570 0.024 0.000 2.179 124 I HA -0.175 4.013 4.170 0.029 0.000 0.242 124 I C 2.224 178.380 176.117 0.065 0.000 1.088 124 I CA 1.219 62.599 61.300 0.133 0.000 1.357 124 I CB -1.267 36.786 38.000 0.087 0.000 1.051 124 I HN -0.030 nan 8.210 nan 0.000 0.409 125 V N 1.317 121.224 119.914 -0.011 0.000 2.626 125 V HA -0.214 3.924 4.120 0.029 0.000 0.252 125 V C 2.530 178.593 176.094 -0.053 0.000 1.067 125 V CA 1.787 64.071 62.300 -0.026 0.000 1.081 125 V CB -1.076 30.720 31.823 -0.045 0.000 0.686 125 V HN 0.454 nan 8.190 nan 0.000 0.468 126 K N 0.003 120.335 120.400 -0.113 0.000 2.217 126 K HA -0.145 4.193 4.320 0.029 0.000 0.202 126 K C 1.911 178.349 176.600 -0.270 0.000 1.051 126 K CA 1.468 57.627 56.287 -0.214 0.000 0.952 126 K CB -0.176 32.139 32.500 -0.308 0.000 0.736 126 K HN 0.613 nan 8.250 nan 0.000 0.453 127 H N -1.237 117.844 119.070 0.018 0.000 2.582 127 H HA 0.241 4.814 4.556 0.029 0.000 0.269 127 H C -0.309 175.032 175.328 0.022 0.000 0.962 127 H CA 0.175 56.240 56.048 0.028 0.000 1.230 127 H CB 0.894 30.690 29.762 0.056 0.000 1.445 127 H HN -0.029 nan 8.280 nan 0.000 0.528 128 S N 1.536 117.298 115.700 0.103 0.000 2.279 128 S HA 0.107 4.595 4.470 0.029 0.000 0.176 128 S C -2.056 172.564 174.600 0.035 0.000 1.554 128 S CA -0.930 57.311 58.200 0.068 0.000 1.242 128 S CB 1.476 64.722 63.200 0.075 0.000 1.163 128 S HN 0.180 nan 8.310 nan 0.000 0.449 129 P HA -0.051 nan 4.420 nan 0.000 0.218 129 P C 0.299 177.610 177.300 0.019 0.000 1.149 129 P CA 1.108 64.214 63.100 0.010 0.000 0.817 129 P CB 0.190 31.893 31.700 0.005 0.000 0.785 130 D N -0.506 119.913 120.400 0.033 0.000 2.340 130 D HA 0.035 4.692 4.640 0.029 0.000 0.217 130 D C 0.805 177.137 176.300 0.055 0.000 1.081 130 D CA 0.022 54.050 54.000 0.045 0.000 0.842 130 D CB -0.102 40.733 40.800 0.059 0.000 0.934 130 D HN 0.262 nan 8.370 nan 0.000 0.511 131 C N 0.844 120.170 119.300 0.043 0.000 2.649 131 C HA 0.612 5.090 4.460 0.029 0.000 0.377 131 C C 0.535 175.545 174.990 0.033 0.000 1.321 131 C CA -1.184 57.860 59.018 0.042 0.000 2.368 131 C CB -0.050 27.712 27.740 0.036 0.000 2.597 131 C HN 0.246 nan 8.230 nan 0.000 0.678 132 I N 0.646 121.237 120.570 0.035 0.000 2.603 132 I HA 0.777 4.964 4.170 0.029 0.000 0.300 132 I C -0.769 175.359 176.117 0.017 0.000 1.017 132 I CA -0.920 60.394 61.300 0.023 0.000 1.098 132 I CB 1.101 39.124 38.000 0.039 0.000 1.279 132 I HN 0.750 nan 8.210 nan 0.000 0.437 133 I N 6.610 127.187 120.570 0.012 0.000 2.412 133 I HA 0.405 4.593 4.170 0.029 0.000 0.296 133 I C -0.835 175.284 176.117 0.004 0.000 0.987 133 I CA -0.629 60.672 61.300 0.002 0.000 1.180 133 I CB 1.822 39.816 38.000 -0.012 0.000 1.340 133 I HN 0.530 nan 8.210 nan 0.000 0.455 134 L N 7.350 128.570 121.223 -0.004 0.000 2.324 134 L HA 0.477 4.834 4.340 0.029 0.000 0.274 134 L C -0.944 175.923 176.870 -0.004 0.000 1.012 134 L CA -0.726 54.114 54.840 -0.001 0.000 0.859 134 L CB 1.104 43.160 42.059 -0.005 0.000 1.224 134 L HN 0.306 nan 8.230 nan 0.000 0.429 135 V N 5.685 125.602 119.914 0.005 0.000 2.408 135 V HA 0.126 4.264 4.120 0.029 0.000 0.267 135 V C 0.911 177.028 176.094 0.039 0.000 1.047 135 V CA -0.372 61.945 62.300 0.027 0.000 0.937 135 V CB 1.242 33.098 31.823 0.055 0.000 0.999 135 V HN 0.634 nan 8.190 nan 0.000 0.472 136 V N 2.816 122.757 119.914 0.046 0.000 2.685 136 V HA -0.022 4.115 4.120 0.029 0.000 0.244 136 V C 1.379 177.524 176.094 0.085 0.000 1.054 136 V CA 0.748 63.075 62.300 0.045 0.000 1.076 136 V CB 0.295 32.135 31.823 0.028 0.000 0.725 136 V HN 0.889 nan 8.190 nan 0.000 0.467 137 S N 1.900 117.676 115.700 0.127 0.000 2.571 137 S HA -0.024 4.464 4.470 0.029 0.000 0.298 137 S C 0.182 174.868 174.600 0.143 0.000 1.280 137 S CA 0.354 58.653 58.200 0.164 0.000 1.052 137 S CB -0.115 63.265 63.200 0.299 0.000 0.799 137 S HN 0.468 nan 8.310 nan 0.000 0.501 138 N N 2.998 121.769 118.700 0.118 0.000 2.456 138 N HA 0.408 5.166 4.740 0.029 0.000 0.296 138 N C -2.607 172.930 175.510 0.045 0.000 1.102 138 N CA -1.633 51.484 53.050 0.112 0.000 0.924 138 N CB 1.051 39.620 38.487 0.137 0.000 1.186 138 N HN 0.327 nan 8.380 nan 0.000 0.492 139 P HA -0.019 nan 4.420 nan 0.000 0.267 139 P C 0.903 178.267 177.300 0.106 0.000 1.209 139 P CA -0.079 63.055 63.100 0.057 0.000 0.763 139 P CB 1.124 32.832 31.700 0.013 0.000 0.816 140 V N 3.348 123.377 119.914 0.191 0.000 2.379 140 V HA -0.156 3.982 4.120 0.029 0.000 0.245 140 V C 1.576 177.751 176.094 0.135 0.000 1.044 140 V CA 1.923 64.320 62.300 0.161 0.000 1.036 140 V CB -0.732 31.183 31.823 0.154 0.000 0.664 140 V HN 0.371 nan 8.190 nan 0.000 0.453 141 D N 0.168 120.664 120.400 0.161 0.000 2.178 141 D HA -0.122 4.535 4.640 0.029 0.000 0.201 141 D C 2.143 178.541 176.300 0.164 0.000 0.980 141 D CA 1.758 55.867 54.000 0.182 0.000 0.842 141 D CB -0.142 40.775 40.800 0.196 0.000 0.948 141 D HN 0.500 nan 8.370 nan 0.000 0.472 142 V N 0.974 120.956 119.914 0.113 0.000 2.535 142 V HA -0.093 4.045 4.120 0.029 0.000 0.246 142 V C 2.588 178.748 176.094 0.110 0.000 1.045 142 V CA 0.680 63.037 62.300 0.095 0.000 1.058 142 V CB -0.287 31.546 31.823 0.016 0.000 0.689 142 V HN 0.156 nan 8.190 nan 0.000 0.461 143 L N 0.020 121.283 121.223 0.068 0.000 2.217 143 L HA -0.111 4.246 4.340 0.029 0.000 0.211 143 L C 2.556 179.512 176.870 0.143 0.000 1.107 143 L CA 1.440 56.330 54.840 0.084 0.000 0.783 143 L CB -0.803 41.286 42.059 0.049 0.000 0.919 143 L HN 0.375 nan 8.230 nan 0.000 0.442 144 T N -1.213 113.358 114.554 0.028 0.000 2.821 144 T HA -0.235 4.132 4.350 0.029 0.000 0.267 144 T C 1.666 176.134 174.700 -0.385 0.000 1.046 144 T CA 1.230 63.208 62.100 -0.202 0.000 1.139 144 T CB -0.297 68.359 68.868 -0.354 0.000 0.871 144 T HN 0.372 nan 8.240 nan 0.000 0.454 145 Y N 1.865 121.969 120.300 -0.327 0.000 2.242 145 Y HA -0.095 4.472 4.550 0.029 0.000 0.291 145 Y C 2.115 178.111 175.900 0.159 0.000 1.137 145 Y CA 0.600 58.683 58.100 -0.028 0.000 1.181 145 Y CB -0.455 38.165 38.460 0.267 0.000 0.989 145 Y HN -0.029 nan 8.280 nan 0.000 0.527 146 V N 0.669 120.703 119.914 0.200 0.000 2.358 146 V HA -0.282 3.855 4.120 0.029 0.000 0.246 146 V C 2.678 178.802 176.094 0.051 0.000 1.047 146 V CA 1.757 64.119 62.300 0.103 0.000 1.035 146 V CB -1.495 30.408 31.823 0.134 0.000 0.658 146 V HN 0.575 nan 8.190 nan 0.000 0.452 147 A N -0.752 122.136 122.820 0.112 0.000 1.897 147 A HA -0.229 4.108 4.320 0.029 0.000 0.215 147 A C 1.922 179.526 177.584 0.033 0.000 1.181 147 A CA 1.590 53.673 52.037 0.077 0.000 0.620 147 A CB -0.824 18.210 19.000 0.058 0.000 0.821 147 A HN 0.687 nan 8.150 nan 0.000 0.443 148 W N 1.240 122.421 121.300 -0.198 0.000 2.315 148 W HA -0.204 4.474 4.660 0.029 0.000 0.323 148 W C 1.975 178.402 176.519 -0.153 0.000 1.233 148 W CA 2.229 59.479 57.345 -0.157 0.000 1.267 148 W CB -0.321 29.054 29.460 -0.142 0.000 1.160 148 W HN 0.120 nan 8.180 nan 0.000 0.474 149 K N -0.169 119.936 120.400 -0.492 0.000 2.103 149 K HA -0.171 4.167 4.320 0.029 0.000 0.207 149 K C 1.954 178.316 176.600 -0.397 0.000 1.048 149 K CA 1.342 57.214 56.287 -0.692 0.000 0.930 149 K CB -0.994 31.102 32.500 -0.674 0.000 0.716 149 K HN 0.218 nan 8.250 nan 0.000 0.444 150 L N 0.775 121.858 121.223 -0.234 0.000 2.313 150 L HA -0.064 4.294 4.340 0.029 0.000 0.214 150 L C 2.228 179.004 176.870 -0.157 0.000 1.119 150 L CA 1.334 56.077 54.840 -0.162 0.000 0.809 150 L CB -0.482 41.528 42.059 -0.082 0.000 0.933 150 L HN 0.161 nan 8.230 nan 0.000 0.449 151 S N -1.733 113.878 115.700 -0.148 0.000 2.384 151 S HA 0.310 4.797 4.470 0.029 0.000 0.217 151 S C 1.538 176.066 174.600 -0.120 0.000 1.041 151 S CA 0.435 58.569 58.200 -0.110 0.000 0.948 151 S CB -0.122 63.045 63.200 -0.055 0.000 0.872 151 S HN 0.439 nan 8.310 nan 0.000 0.512 152 G N 1.065 109.773 108.800 -0.154 0.000 2.135 152 G HA2 -0.113 3.865 3.960 0.029 0.000 0.183 152 G HA3 -0.113 3.865 3.960 0.029 0.000 0.183 152 G C -0.207 174.672 174.900 -0.034 0.000 1.004 152 G CA -0.085 44.931 45.100 -0.141 0.000 0.677 152 G HN 0.469 nan 8.290 nan 0.000 0.512 153 L N 1.348 122.592 121.223 0.034 0.000 2.371 153 L HA 0.360 4.717 4.340 0.029 0.000 0.272 153 L C -1.294 175.710 176.870 0.223 0.000 1.124 153 L CA -1.676 53.224 54.840 0.100 0.000 0.816 153 L CB 0.809 42.926 42.059 0.097 0.000 1.129 153 L HN -0.019 nan 8.230 nan 0.000 0.448 154 P HA -0.044 nan 4.420 nan 0.000 0.266 154 P C 0.492 177.901 177.300 0.181 0.000 1.193 154 P CA -0.009 63.204 63.100 0.188 0.000 0.770 154 P CB 0.382 32.179 31.700 0.162 0.000 0.836 155 M N 1.568 121.311 119.600 0.237 0.000 2.446 155 M HA -0.152 4.345 4.480 0.029 0.000 0.263 155 M C 1.678 177.999 176.300 0.035 0.000 1.066 155 M CA 1.853 57.148 55.300 -0.008 0.000 1.087 155 M CB -1.504 30.935 32.600 -0.269 0.000 1.406 155 M HN 0.483 nan 8.290 nan 0.000 0.459 156 H N -0.366 118.742 119.070 0.063 0.000 2.535 156 H HA 0.203 4.776 4.556 0.028 0.000 0.273 156 H C 1.464 176.852 175.328 0.100 0.000 0.983 156 H CA 0.467 56.558 56.048 0.071 0.000 1.238 156 H CB -0.068 29.735 29.762 0.069 0.000 1.412 156 H HN 0.351 nan 8.280 nan 0.000 0.562 157 R N 0.881 121.195 120.500 -0.309 0.000 2.426 157 R HA 0.217 4.575 4.340 0.029 0.000 0.263 157 R C -0.616 175.676 176.300 -0.014 0.000 0.961 157 R CA -0.097 55.895 56.100 -0.180 0.000 1.086 157 R CB 0.599 30.764 30.300 -0.226 0.000 1.186 157 R HN 0.309 nan 8.270 nan 0.000 0.537 158 I N 1.905 122.503 120.570 0.046 0.000 2.476 158 I HA 0.391 4.579 4.170 0.029 0.000 0.281 158 I C -0.332 175.861 176.117 0.128 0.000 1.040 158 I CA -0.711 60.637 61.300 0.080 0.000 1.094 158 I CB 1.427 39.498 38.000 0.119 0.000 1.219 158 I HN -0.037 nan 8.210 nan 0.000 0.450 159 I N 4.048 124.666 120.570 0.080 0.000 2.646 159 I HA 0.673 4.860 4.170 0.029 0.000 0.299 159 I C 0.449 176.596 176.117 0.050 0.000 1.036 159 I CA -0.744 60.613 61.300 0.095 0.000 1.074 159 I CB 2.691 40.734 38.000 0.071 0.000 1.258 159 I HN 0.591 nan 8.210 nan 0.000 0.430 160 G N 1.454 110.298 108.800 0.074 0.000 2.416 160 G HA2 0.296 4.274 3.960 0.029 0.000 0.324 160 G HA3 0.296 4.274 3.960 0.029 0.000 0.324 160 G C 0.519 175.442 174.900 0.038 0.000 1.194 160 G CA -0.267 44.864 45.100 0.053 0.000 0.922 160 G HN 0.657 nan 8.290 nan 0.000 0.467 161 S N 1.932 117.635 115.700 0.006 0.000 2.400 161 S HA -0.132 4.355 4.470 0.029 0.000 0.234 161 S C 2.368 176.933 174.600 -0.058 0.000 1.049 161 S CA 2.603 60.784 58.200 -0.033 0.000 1.039 161 S CB -0.886 62.283 63.200 -0.051 0.000 0.856 161 S HN 2.058 nan 8.310 nan 0.000 0.465 162 G N -0.078 108.687 108.800 -0.058 0.000 2.702 162 G HA2 -0.386 3.591 3.960 0.029 0.000 0.342 162 G HA3 -0.386 3.591 3.960 0.029 0.000 0.342 162 G C 0.926 175.712 174.900 -0.190 0.000 1.258 162 G CA 0.673 45.737 45.100 -0.060 0.000 0.990 162 G HN 0.714 nan 8.290 nan 0.000 0.548 163 C N 1.094 120.362 119.300 -0.054 0.000 2.780 163 C HA 0.345 4.823 4.460 0.029 0.000 0.287 163 C C 2.217 177.196 174.990 -0.018 0.000 1.288 163 C CA 0.300 59.300 59.018 -0.030 0.000 1.713 163 C CB -1.666 26.099 27.740 0.043 0.000 1.955 163 C HN 0.692 nan 8.230 nan 0.000 0.613 164 N N 1.506 120.195 118.700 -0.019 0.000 2.025 164 N HA -0.145 4.612 4.740 0.029 0.000 0.194 164 N C 1.655 177.151 175.510 -0.023 0.000 1.044 164 N CA 1.509 54.563 53.050 0.006 0.000 0.851 164 N CB -0.195 38.306 38.487 0.024 0.000 1.036 164 N HN 0.352 nan 8.380 nan 0.000 0.422 165 L N 0.977 122.175 121.223 -0.041 0.000 2.046 165 L HA -0.103 4.254 4.340 0.029 0.000 0.208 165 L C 1.298 178.165 176.870 -0.005 0.000 1.077 165 L CA 1.857 56.682 54.840 -0.024 0.000 0.747 165 L CB -1.008 41.034 42.059 -0.027 0.000 0.896 165 L HN 0.200 nan 8.230 nan 0.000 0.432 166 D N -0.698 119.702 120.400 -0.001 0.000 2.158 166 D HA -0.178 4.480 4.640 0.029 0.000 0.197 166 D C 2.201 178.525 176.300 0.038 0.000 0.995 166 D CA 1.651 55.670 54.000 0.032 0.000 0.846 166 D CB -0.025 40.803 40.800 0.046 0.000 0.941 166 D HN 0.394 nan 8.370 nan 0.000 0.456 167 S N 0.184 115.879 115.700 -0.009 0.000 2.371 167 S HA -0.043 4.444 4.470 0.029 0.000 0.224 167 S C 2.115 176.709 174.600 -0.010 0.000 1.029 167 S CA 0.846 59.023 58.200 -0.039 0.000 0.978 167 S CB -0.103 62.992 63.200 -0.175 0.000 0.833 167 S HN 0.356 nan 8.310 nan 0.000 0.466 168 A N 2.216 125.019 122.820 -0.029 0.000 1.986 168 A HA -0.165 4.172 4.320 0.029 0.000 0.220 168 A C 2.130 179.737 177.584 0.038 0.000 1.171 168 A CA 1.283 53.310 52.037 -0.017 0.000 0.640 168 A CB -0.399 18.590 19.000 -0.017 0.000 0.811 168 A HN 0.425 nan 8.150 nan 0.000 0.451 169 R N -2.376 118.171 120.500 0.079 0.000 2.100 169 R HA 0.032 4.390 4.340 0.029 0.000 0.220 169 R C 1.997 178.434 176.300 0.229 0.000 1.091 169 R CA 1.093 57.272 56.100 0.132 0.000 0.986 169 R CB -0.594 29.765 30.300 0.100 0.000 0.888 169 R HN 0.536 nan 8.270 nan 0.000 0.444 170 F N 2.664 122.630 119.950 0.027 0.000 2.075 170 F HA -0.114 4.430 4.527 0.028 0.000 0.297 170 F C 2.454 178.262 175.800 0.013 0.000 1.113 170 F CA 1.433 59.449 58.000 0.026 0.000 1.218 170 F CB -0.138 38.853 39.000 -0.015 0.000 0.984 170 F HN -0.196 nan 8.300 nan 0.000 0.472 171 R N -1.056 119.461 120.500 0.027 0.000 2.091 171 R HA -0.265 4.092 4.340 0.029 0.000 0.238 171 R C 2.236 178.483 176.300 -0.090 0.000 1.136 171 R CA 1.954 57.986 56.100 -0.114 0.000 0.959 171 R CB -1.399 28.825 30.300 -0.126 0.000 0.856 171 R HN 0.479 nan 8.270 nan 0.000 0.437 172 Y N 1.860 122.083 120.300 -0.128 0.000 2.070 172 Y HA -0.269 4.298 4.550 0.028 0.000 0.280 172 Y C 2.219 178.047 175.900 -0.120 0.000 1.148 172 Y CA 1.729 59.750 58.100 -0.130 0.000 1.125 172 Y CB -0.331 38.076 38.460 -0.088 0.000 0.975 172 Y HN -0.068 nan 8.280 nan 0.000 0.492 173 L N -0.313 120.821 121.223 -0.147 0.000 2.046 173 L HA -0.295 4.062 4.340 0.029 0.000 0.208 173 L C 2.609 179.304 176.870 -0.292 0.000 1.077 173 L CA 1.639 56.322 54.840 -0.262 0.000 0.747 173 L CB -0.654 41.368 42.059 -0.060 0.000 0.896 173 L HN 0.391 nan 8.230 nan 0.000 0.432 174 M N -0.146 119.303 119.600 -0.252 0.000 2.073 174 M HA -0.193 4.304 4.480 0.029 0.000 0.258 174 M C 2.393 178.616 176.300 -0.129 0.000 1.070 174 M CA 2.175 57.390 55.300 -0.142 0.000 1.103 174 M CB -1.095 31.413 32.600 -0.153 0.000 1.321 174 M HN 0.411 nan 8.290 nan 0.000 0.405 175 G N -0.338 108.342 108.800 -0.201 0.000 2.442 175 G HA2 -0.209 3.768 3.960 0.029 0.000 0.219 175 G HA3 -0.209 3.768 3.960 0.029 0.000 0.219 175 G C 1.431 176.196 174.900 -0.224 0.000 1.141 175 G CA 0.823 45.807 45.100 -0.193 0.000 0.763 175 G HN 0.334 nan 8.290 nan 0.000 0.554 176 E N 0.382 120.366 120.200 -0.359 0.000 2.072 176 E HA 0.017 4.385 4.350 0.029 0.000 0.190 176 E C 2.691 179.162 176.600 -0.215 0.000 0.982 176 E CA 0.383 56.579 56.400 -0.340 0.000 0.803 176 E CB -0.287 29.125 29.700 -0.481 0.000 0.755 176 E HN 0.336 nan 8.360 nan 0.000 0.453 177 R N 0.006 120.376 120.500 -0.216 0.000 2.092 177 R HA 0.022 4.379 4.340 0.029 0.000 0.231 177 R C 2.412 178.674 176.300 -0.063 0.000 1.119 177 R CA 0.745 56.740 56.100 -0.175 0.000 0.970 177 R CB -0.105 30.021 30.300 -0.291 0.000 0.864 177 R HN 0.193 nan 8.270 nan 0.000 0.440 178 L N -1.747 119.458 121.223 -0.029 0.000 2.253 178 L HA 0.148 4.506 4.340 0.029 0.000 0.205 178 L C 1.298 178.166 176.870 -0.003 0.000 1.078 178 L CA 0.819 55.675 54.840 0.027 0.000 0.805 178 L CB 0.134 42.231 42.059 0.063 0.000 0.963 178 L HN 0.463 nan 8.230 nan 0.000 0.459 179 G N 0.321 109.100 108.800 -0.035 0.000 2.148 179 G HA2 -0.193 3.784 3.960 0.029 0.000 0.203 179 G HA3 -0.193 3.784 3.960 0.029 0.000 0.203 179 G C 0.008 174.903 174.900 -0.008 0.000 0.993 179 G CA -0.011 45.073 45.100 -0.026 0.000 0.661 179 G HN 0.111 nan 8.290 nan 0.000 0.518 180 V N -1.063 118.845 119.914 -0.011 0.000 2.919 180 V HA 0.763 4.901 4.120 0.029 0.000 0.316 180 V C 0.639 176.748 176.094 0.025 0.000 1.077 180 V CA -1.388 60.923 62.300 0.019 0.000 0.977 180 V CB 1.671 33.506 31.823 0.020 0.000 1.039 180 V HN 0.439 nan 8.190 nan 0.000 0.441 181 H N 1.483 120.535 119.070 -0.031 0.000 2.852 181 H HA 0.127 4.702 4.556 0.031 0.000 0.362 181 H C 1.566 176.863 175.328 -0.052 0.000 1.122 181 H CA 0.873 56.905 56.048 -0.028 0.000 1.419 181 H CB 1.345 31.099 29.762 -0.014 0.000 1.401 181 H HN 0.893 nan 8.280 nan 0.000 0.609 182 S N 1.721 117.090 115.700 -0.551 0.000 2.465 182 S HA -0.225 4.262 4.470 0.029 0.000 0.241 182 S C 2.143 176.627 174.600 -0.193 0.000 1.000 182 S CA 0.965 58.974 58.200 -0.318 0.000 0.964 182 S CB -0.949 62.106 63.200 -0.242 0.000 0.763 182 S HN 0.756 nan 8.310 nan 0.000 0.512 183 C N -0.001 119.316 119.300 0.028 0.000 2.618 183 C HA 0.433 4.911 4.460 0.029 0.000 0.264 183 C C 2.315 177.247 174.990 -0.097 0.000 1.334 183 C CA -0.050 58.989 59.018 0.037 0.000 1.731 183 C CB -1.334 26.517 27.740 0.185 0.000 1.852 183 C HN 0.449 nan 8.230 nan 0.000 0.566 184 S N 0.022 115.677 115.700 -0.076 0.000 2.503 184 S HA 0.145 4.633 4.470 0.029 0.000 0.217 184 S C 0.749 175.193 174.600 -0.261 0.000 0.999 184 S CA 0.147 58.301 58.200 -0.077 0.000 0.914 184 S CB -0.186 63.042 63.200 0.047 0.000 0.782 184 S HN 0.794 nan 8.310 nan 0.000 0.520 185 C N 3.145 122.236 119.300 -0.348 0.000 2.401 185 C HA 0.551 5.029 4.460 0.029 0.000 0.365 185 C C 0.026 174.682 174.990 -0.557 0.000 1.250 185 C CA -1.004 57.846 59.018 -0.279 0.000 2.131 185 C CB -0.390 27.251 27.740 -0.164 0.000 2.445 185 C HN 0.489 nan 8.230 nan 0.000 0.550 186 H N 0.919 119.980 119.070 -0.016 0.000 2.840 186 H HA 0.639 5.212 4.556 0.028 0.000 0.340 186 H C -0.015 175.342 175.328 0.048 0.000 1.004 186 H CA -0.078 55.967 56.048 -0.004 0.000 1.288 186 H CB 2.021 31.844 29.762 0.101 0.000 1.607 186 H HN 0.964 nan 8.280 nan 0.000 0.522 187 G N 1.469 110.323 108.800 0.092 0.000 2.646 187 G HA2 0.425 4.403 3.960 0.029 0.000 0.291 187 G HA3 0.425 4.403 3.960 0.029 0.000 0.291 187 G C -2.288 172.610 174.900 -0.002 0.000 1.445 187 G CA -0.830 44.413 45.100 0.239 0.000 0.814 187 G HN 0.400 nan 8.290 nan 0.000 0.495 188 W N 0.456 121.787 121.300 0.051 0.000 2.781 188 W HA 0.559 5.237 4.660 0.029 0.000 0.333 188 W C -0.611 175.736 176.519 -0.287 0.000 1.047 188 W CA -0.727 56.571 57.345 -0.079 0.000 1.236 188 W CB 2.544 31.960 29.460 -0.073 0.000 1.394 188 W HN 0.331 nan 8.180 nan 0.000 0.466 189 V N 6.803 126.646 119.914 -0.119 0.000 2.347 189 V HA 0.448 4.585 4.120 0.029 0.000 0.280 189 V C 0.135 176.197 176.094 -0.055 0.000 1.021 189 V CA -0.634 61.512 62.300 -0.257 0.000 0.847 189 V CB 0.539 32.165 31.823 -0.329 0.000 0.990 189 V HN 0.424 nan 8.190 nan 0.000 0.444 190 I N 3.199 123.724 120.570 -0.075 0.000 3.516 190 I HA 1.087 5.274 4.170 0.029 0.000 0.302 190 I C 0.304 176.401 176.117 -0.033 0.000 1.143 190 I CA -0.438 60.851 61.300 -0.018 0.000 1.003 190 I CB 1.252 39.234 38.000 -0.030 0.000 1.347 190 I HN 0.937 nan 8.210 nan 0.000 0.486 191 G N 1.737 110.529 108.800 -0.013 0.000 2.545 191 G HA2 -0.162 3.816 3.960 0.029 0.000 0.216 191 G HA3 -0.162 3.816 3.960 0.029 0.000 0.216 191 G C -0.693 174.244 174.900 0.062 0.000 1.314 191 G CA 0.114 45.218 45.100 0.006 0.000 0.906 191 G HN 1.166 nan 8.290 nan 0.000 0.563 192 E N 0.611 120.854 120.200 0.072 0.000 2.129 192 E HA 0.221 4.589 4.350 0.029 0.000 0.283 192 E C 0.737 177.415 176.600 0.130 0.000 1.080 192 E CA -0.375 56.088 56.400 0.104 0.000 0.867 192 E CB -0.122 29.627 29.700 0.081 0.000 1.056 192 E HN 0.642 nan 8.360 nan 0.000 0.404 193 H N 4.335 123.438 119.070 0.055 0.000 3.231 193 H HA -0.005 4.569 4.556 0.030 0.000 0.280 193 H C 0.336 175.694 175.328 0.051 0.000 0.901 193 H CA 1.146 57.225 56.048 0.050 0.000 1.414 193 H CB 0.111 29.908 29.762 0.058 0.000 1.433 193 H HN 0.838 nan 8.280 nan 0.000 0.549 194 G N 4.484 113.237 108.800 -0.078 0.000 2.217 194 G HA2 -0.225 3.753 3.960 0.029 0.000 0.126 194 G HA3 -0.225 3.753 3.960 0.029 0.000 0.126 194 G C -0.024 174.838 174.900 -0.063 0.000 1.293 194 G CA 0.125 45.100 45.100 -0.208 0.000 1.219 194 G HN 0.521 nan 8.290 nan 0.000 0.477 195 D N 0.690 121.073 120.400 -0.028 0.000 2.289 195 D HA 0.216 4.874 4.640 0.029 0.000 0.207 195 D C 2.052 178.364 176.300 0.019 0.000 0.966 195 D CA 1.349 55.342 54.000 -0.011 0.000 0.868 195 D CB 0.190 41.006 40.800 0.026 0.000 0.943 195 D HN 0.202 nan 8.370 nan 0.000 0.514 196 S N 0.335 116.055 115.700 0.033 0.000 2.618 196 S HA 0.123 4.611 4.470 0.029 0.000 0.242 196 S C 0.526 175.171 174.600 0.075 0.000 0.972 196 S CA -0.454 57.781 58.200 0.058 0.000 1.004 196 S CB 0.156 63.381 63.200 0.043 0.000 0.778 196 S HN 0.147 nan 8.310 nan 0.000 0.459 197 V N 0.401 120.385 119.914 0.116 0.000 2.461 197 V HA 0.518 4.656 4.120 0.029 0.000 0.275 197 V C -3.177 172.949 176.094 0.055 0.000 1.047 197 V CA -2.625 59.744 62.300 0.114 0.000 0.955 197 V CB 0.699 32.615 31.823 0.156 0.000 0.988 197 V HN -0.074 nan 8.190 nan 0.000 0.471 198 P HA 0.358 nan 4.420 nan 0.000 0.293 198 P C -0.450 176.547 177.300 -0.504 0.000 1.300 198 P CA -0.129 62.812 63.100 -0.264 0.000 0.792 198 P CB 1.126 32.723 31.700 -0.172 0.000 0.925 199 S N 1.860 117.034 115.700 -0.877 0.000 2.400 199 S HA 0.226 4.714 4.470 0.029 0.000 0.295 199 S C 0.282 174.222 174.600 -1.099 0.000 1.113 199 S CA -0.717 56.733 58.200 -1.251 0.000 1.064 199 S CB -0.227 61.799 63.200 -1.957 0.000 0.990 199 S HN 0.134 nan 8.310 nan 0.000 0.502 200 V N 4.612 124.147 119.914 -0.632 0.000 2.302 200 V HA 0.026 4.164 4.120 0.029 0.000 0.244 200 V C 0.813 176.716 176.094 -0.319 0.000 1.160 200 V CA -0.397 61.680 62.300 -0.371 0.000 1.127 200 V CB -1.484 30.237 31.823 -0.169 0.000 1.253 200 V HN 1.027 nan 8.190 nan 0.000 0.496 201 W N 2.166 123.401 121.300 -0.108 0.000 2.325 201 W HA -0.211 4.467 4.660 0.030 0.000 0.299 201 W C 2.495 178.861 176.519 -0.256 0.000 1.215 201 W CA 1.190 58.429 57.345 -0.177 0.000 1.244 201 W CB -0.346 28.919 29.460 -0.326 0.000 1.140 201 W HN 0.679 nan 8.180 nan 0.000 0.523 202 S N -0.719 114.954 115.700 -0.045 0.000 2.603 202 S HA 0.187 4.674 4.470 0.029 0.000 0.220 202 S C 1.609 176.231 174.600 0.036 0.000 0.967 202 S CA 0.620 58.809 58.200 -0.019 0.000 0.920 202 S CB -0.231 62.991 63.200 0.037 0.000 0.773 202 S HN 0.226 nan 8.310 nan 0.000 0.529 203 G N 0.629 109.456 108.800 0.044 0.000 2.850 203 G HA2 0.326 4.303 3.960 0.029 0.000 0.211 203 G HA3 0.326 4.303 3.960 0.029 0.000 0.211 203 G C 0.377 175.364 174.900 0.146 0.000 1.124 203 G CA -0.578 44.572 45.100 0.082 0.000 0.769 203 G HN 0.428 nan 8.290 nan 0.000 0.535 204 M N 1.995 121.673 119.600 0.130 0.000 2.290 204 M HA 0.163 4.660 4.480 0.029 0.000 0.356 204 M C 0.127 176.478 176.300 0.085 0.000 1.448 204 M CA 0.621 55.992 55.300 0.119 0.000 0.993 204 M CB 0.043 32.697 32.600 0.091 0.000 1.934 204 M HN 0.559 nan 8.290 nan 0.000 0.461 205 N N 1.198 119.964 118.700 0.109 0.000 3.127 205 N HA 0.637 5.394 4.740 0.029 0.000 0.239 205 N C -2.079 173.523 175.510 0.153 0.000 1.407 205 N CA -1.066 52.043 53.050 0.098 0.000 0.891 205 N CB 1.515 40.054 38.487 0.088 0.000 1.447 205 N HN 0.270 nan 8.380 nan 0.000 0.507 206 V N 0.624 120.608 119.914 0.116 0.000 2.525 206 V HA 0.752 4.889 4.120 0.029 0.000 0.299 206 V C 0.823 176.978 176.094 0.103 0.000 1.034 206 V CA 0.195 62.572 62.300 0.128 0.000 0.863 206 V CB 0.342 32.206 31.823 0.070 0.000 0.999 206 V HN 1.354 nan 8.190 nan 0.000 0.423 207 A N 4.606 127.502 122.820 0.128 0.000 4.109 207 A HA -0.236 4.102 4.320 0.029 0.000 0.250 207 A C 1.265 178.869 177.584 0.034 0.000 0.772 207 A CA 2.236 54.317 52.037 0.073 0.000 1.320 207 A CB -1.690 17.343 19.000 0.054 0.000 1.076 207 A HN 2.398 nan 8.150 nan 0.000 0.723 208 S N -3.186 112.531 115.700 0.030 0.000 4.175 208 S HA 0.019 4.507 4.470 0.029 0.000 0.111 208 S C -0.274 174.336 174.600 0.016 0.000 0.994 208 S CA 0.240 58.443 58.200 0.004 0.000 0.926 208 S CB -2.005 61.190 63.200 -0.009 0.000 0.707 208 S HN 1.603 nan 8.310 nan 0.000 0.764 209 I N 2.830 123.417 120.570 0.028 0.000 2.312 209 I HA 0.390 4.578 4.170 0.029 0.000 0.291 209 I C 0.541 176.674 176.117 0.027 0.000 1.031 209 I CA -0.177 61.137 61.300 0.023 0.000 1.293 209 I CB 1.073 39.086 38.000 0.021 0.000 1.403 209 I HN 0.286 nan 8.210 nan 0.000 0.484 210 K N 4.967 125.383 120.400 0.027 0.000 2.349 210 K HA 0.109 4.446 4.320 0.029 0.000 0.289 210 K C 0.825 177.440 176.600 0.026 0.000 1.064 210 K CA -0.482 55.829 56.287 0.039 0.000 0.947 210 K CB 0.806 33.339 32.500 0.055 0.000 1.007 210 K HN 0.408 nan 8.250 nan 0.000 0.478 211 L N 4.076 125.302 121.223 0.004 0.000 2.012 211 L HA -0.225 4.133 4.340 0.029 0.000 0.210 211 L C 2.003 178.868 176.870 -0.010 0.000 1.073 211 L CA 1.862 56.662 54.840 -0.066 0.000 0.748 211 L CB -0.794 41.154 42.059 -0.186 0.000 0.891 211 L HN 0.855 nan 8.230 nan 0.000 0.431 212 H N -0.927 118.097 119.070 -0.077 0.000 2.394 212 H HA -0.169 4.404 4.556 0.029 0.000 0.297 212 H C -0.590 174.710 175.328 -0.048 0.000 1.113 212 H CA 1.774 57.789 56.048 -0.055 0.000 1.277 212 H CB -0.399 29.364 29.762 0.002 0.000 1.370 212 H HN 0.298 nan 8.280 nan 0.000 0.506 213 P HA -0.074 nan 4.420 nan 0.000 0.224 213 P C 1.152 178.422 177.300 -0.051 0.000 1.157 213 P CA 0.691 63.763 63.100 -0.046 0.000 0.799 213 P CB 0.167 31.859 31.700 -0.013 0.000 0.809 214 L N -0.749 120.452 121.223 -0.037 0.000 2.162 214 L HA -0.006 4.351 4.340 0.029 0.000 0.205 214 L C 1.622 178.465 176.870 -0.045 0.000 1.086 214 L CA 1.727 56.546 54.840 -0.035 0.000 0.778 214 L CB -1.194 40.849 42.059 -0.026 0.000 0.928 214 L HN -0.121 nan 8.230 nan 0.000 0.446 215 D N -0.926 119.435 120.400 -0.065 0.000 2.338 215 D HA 0.138 4.796 4.640 0.029 0.000 0.239 215 D C 1.649 177.916 176.300 -0.055 0.000 1.095 215 D CA 0.850 54.813 54.000 -0.061 0.000 0.888 215 D CB -0.020 40.714 40.800 -0.110 0.000 0.899 215 D HN 0.312 nan 8.370 nan 0.000 0.525 216 G N -0.439 108.320 108.800 -0.068 0.000 2.320 216 G HA2 -0.330 3.648 3.960 0.029 0.000 0.242 216 G HA3 -0.330 3.648 3.960 0.029 0.000 0.242 216 G C 0.725 175.540 174.900 -0.142 0.000 1.033 216 G CA 0.898 45.951 45.100 -0.078 0.000 0.620 216 G HN 1.178 nan 8.290 nan 0.000 0.517 217 T N -4.094 110.367 114.554 -0.155 0.000 2.621 217 T HA 0.373 4.741 4.350 0.029 0.000 0.169 217 T C -1.033 173.658 174.700 -0.015 0.000 2.522 217 T CA 0.663 62.622 62.100 -0.235 0.000 1.011 217 T CB -0.084 68.485 68.868 -0.499 0.000 2.537 217 T HN 2.099 nan 8.240 nan 0.000 0.274 218 N N 0.110 118.905 118.700 0.157 0.000 7.062 218 N HA 0.223 4.981 4.740 0.029 0.000 0.097 218 N C -0.804 174.629 175.510 -0.129 0.000 0.921 218 N CA 0.164 53.230 53.050 0.026 0.000 1.240 218 N CB 1.033 39.467 38.487 -0.087 0.000 1.293 218 N HN 0.896 nan 8.380 nan 0.000 1.160 219 K N 0.208 120.430 120.400 -0.297 0.000 3.035 219 K HA 0.147 4.484 4.320 0.029 0.000 0.186 219 K C -1.309 175.069 176.600 -0.370 0.000 1.903 219 K CA -0.125 55.781 56.287 -0.635 0.000 1.445 219 K CB 0.391 32.693 32.500 -0.330 0.000 2.187 219 K HN 0.370 nan 8.250 nan 0.000 0.619 220 D N 2.633 122.936 120.400 -0.162 0.000 2.408 220 D HA 0.190 4.847 4.640 0.029 0.000 0.243 220 D C -0.945 175.320 176.300 -0.059 0.000 1.075 220 D CA -0.387 53.561 54.000 -0.087 0.000 0.832 220 D CB 1.576 42.353 40.800 -0.039 0.000 1.162 220 D HN -0.065 nan 8.370 nan 0.000 0.515 221 K N 2.259 122.632 120.400 -0.044 0.000 4.483 221 K HA -0.244 4.094 4.320 0.029 0.000 0.487 221 K C -0.536 176.063 176.600 -0.002 0.000 1.159 221 K CA 1.006 57.282 56.287 -0.019 0.000 1.030 221 K CB -0.142 32.353 32.500 -0.008 0.000 1.904 221 K HN 0.479 nan 8.250 nan 0.000 0.278 222 Q N 2.823 122.634 119.800 0.017 0.000 3.702 222 Q HA -0.005 4.352 4.340 0.029 0.000 0.149 222 Q C -1.785 174.268 176.000 0.087 0.000 0.888 222 Q CA -0.241 55.588 55.803 0.044 0.000 1.279 222 Q CB -0.174 28.596 28.738 0.053 0.000 1.372 222 Q HN 0.609 nan 8.270 nan 0.000 0.631 223 D N 1.395 121.824 120.400 0.049 0.000 8.042 223 D HA -0.201 4.457 4.640 0.029 0.000 0.152 223 D C 0.392 176.703 176.300 0.017 0.000 1.198 223 D CA 1.601 55.611 54.000 0.017 0.000 0.893 223 D CB -0.247 40.532 40.800 -0.035 0.000 1.674 223 D HN 0.684 nan 8.370 nan 0.000 0.952 224 W N 0.103 121.387 121.300 -0.027 0.000 3.797 224 W HA 0.013 4.689 4.660 0.028 0.000 0.155 224 W C 1.669 178.213 176.519 0.042 0.000 0.873 224 W CA -0.288 57.054 57.345 -0.004 0.000 1.458 224 W CB -0.212 29.224 29.460 -0.042 0.000 0.547 224 W HN 0.071 nan 8.180 nan 0.000 0.942 225 K N 0.914 121.396 120.400 0.136 0.000 2.160 225 K HA -0.186 4.151 4.320 0.029 0.000 0.206 225 K C 1.349 178.146 176.600 0.329 0.000 1.047 225 K CA 1.646 57.993 56.287 0.101 0.000 0.930 225 K CB -0.746 31.733 32.500 -0.036 0.000 0.720 225 K HN -0.127 nan 8.250 nan 0.000 0.450 226 K N 0.911 121.428 120.400 0.194 0.000 2.173 226 K HA -0.102 4.235 4.320 0.029 0.000 0.207 226 K C 1.731 178.457 176.600 0.209 0.000 1.046 226 K CA 0.912 57.282 56.287 0.137 0.000 0.929 226 K CB -0.573 31.941 32.500 0.024 0.000 0.720 226 K HN 0.198 nan 8.250 nan 0.000 0.453 227 L N -0.093 121.327 121.223 0.329 0.000 2.265 227 L HA -0.148 4.209 4.340 0.029 0.000 0.215 227 L C 1.985 179.203 176.870 0.580 0.000 1.117 227 L CA 1.861 56.939 54.840 0.397 0.000 0.782 227 L CB -0.482 41.853 42.059 0.460 0.000 0.914 227 L HN 0.422 nan 8.230 nan 0.000 0.441 228 H N -1.409 117.946 119.070 0.474 0.000 2.486 228 H HA 0.011 4.584 4.556 0.028 0.000 0.287 228 H C 2.241 177.648 175.328 0.131 0.000 1.010 228 H CA 1.388 57.591 56.048 0.259 0.000 1.324 228 H CB 0.277 30.171 29.762 0.220 0.000 1.446 228 H HN 0.190 nan 8.280 nan 0.000 0.537 229 K N 0.060 120.485 120.400 0.040 0.000 2.057 229 K HA -0.102 4.235 4.320 0.029 0.000 0.206 229 K C 0.904 177.458 176.600 -0.076 0.000 1.050 229 K CA 1.716 57.959 56.287 -0.073 0.000 0.935 229 K CB 0.130 32.640 32.500 0.016 0.000 0.715 229 K HN 0.527 nan 8.250 nan 0.000 0.439 230 D N -0.860 119.540 120.400 -0.000 0.000 2.328 230 D HA -0.045 4.613 4.640 0.029 0.000 0.221 230 D C 1.288 177.579 176.300 -0.015 0.000 1.072 230 D CA 0.020 54.007 54.000 -0.022 0.000 0.850 230 D CB 0.265 41.066 40.800 0.001 0.000 0.922 230 D HN -0.056 nan 8.370 nan 0.000 0.516 231 V N 0.126 120.048 119.914 0.014 0.000 2.323 231 V HA -0.152 3.985 4.120 0.029 0.000 0.244 231 V C 2.302 178.339 176.094 -0.095 0.000 1.041 231 V CA 1.371 63.692 62.300 0.035 0.000 1.025 231 V CB 0.063 31.982 31.823 0.159 0.000 0.656 231 V HN 0.323 nan 8.190 nan 0.000 0.451 232 V N -0.451 119.341 119.914 -0.204 0.000 2.951 232 V HA -0.122 4.015 4.120 0.029 0.000 0.255 232 V C 1.840 177.582 176.094 -0.586 0.000 1.088 232 V CA 2.040 64.133 62.300 -0.344 0.000 1.109 232 V CB 0.015 31.645 31.823 -0.321 0.000 0.724 232 V HN 0.582 nan 8.190 nan 0.000 0.471 233 D N -0.094 120.080 120.400 -0.375 0.000 2.154 233 D HA -0.044 4.613 4.640 0.029 0.000 0.211 233 D C 2.322 178.484 176.300 -0.230 0.000 0.977 233 D CA 1.626 55.440 54.000 -0.310 0.000 0.869 233 D CB -0.266 40.468 40.800 -0.109 0.000 1.022 233 D HN 0.357 nan 8.370 nan 0.000 0.461 234 S N 0.184 115.809 115.700 -0.126 0.000 2.484 234 S HA -0.199 4.289 4.470 0.029 0.000 0.250 234 S C 1.826 176.384 174.600 -0.071 0.000 0.995 234 S CA 0.926 59.091 58.200 -0.058 0.000 0.967 234 S CB -0.269 62.923 63.200 -0.014 0.000 0.752 234 S HN 0.351 nan 8.310 nan 0.000 0.517 235 A N -0.222 122.497 122.820 -0.168 0.000 2.072 235 A HA 0.083 4.420 4.320 0.029 0.000 0.216 235 A C 1.565 179.165 177.584 0.026 0.000 1.156 235 A CA 0.678 52.640 52.037 -0.124 0.000 0.701 235 A CB -0.357 18.507 19.000 -0.226 0.000 0.816 235 A HN 0.531 nan 8.150 nan 0.000 0.458 236 Y N -0.528 119.771 120.300 -0.002 0.000 2.476 236 Y HA 0.104 4.671 4.550 0.029 0.000 0.283 236 Y C 2.138 178.034 175.900 -0.006 0.000 1.109 236 Y CA 0.232 58.328 58.100 -0.006 0.000 1.246 236 Y CB -0.769 37.686 38.460 -0.009 0.000 1.068 236 Y HN 0.523 nan 8.280 nan 0.000 0.552 237 E N 0.471 120.739 120.200 0.113 0.000 2.058 237 E HA -0.160 4.208 4.350 0.029 0.000 0.194 237 E C 2.105 178.730 176.600 0.041 0.000 0.997 237 E CA 1.759 58.196 56.400 0.061 0.000 0.801 237 E CB -0.145 29.571 29.700 0.027 0.000 0.746 237 E HN 0.131 nan 8.360 nan 0.000 0.450 238 V N 1.063 120.994 119.914 0.027 0.000 2.219 238 V HA -0.336 3.801 4.120 0.029 0.000 0.248 238 V C 2.399 178.486 176.094 -0.012 0.000 1.053 238 V CA 2.235 64.531 62.300 -0.005 0.000 1.009 238 V CB -0.555 31.258 31.823 -0.017 0.000 0.636 238 V HN 0.362 nan 8.190 nan 0.000 0.445 239 I N -0.338 120.247 120.570 0.025 0.000 2.091 239 I HA -0.407 3.780 4.170 0.029 0.000 0.240 239 I C 2.524 178.660 176.117 0.031 0.000 1.046 239 I CA 2.190 63.512 61.300 0.036 0.000 1.306 239 I CB -0.566 37.483 38.000 0.082 0.000 1.018 239 I HN 0.283 nan 8.210 nan 0.000 0.404 240 K N -0.287 120.138 120.400 0.042 0.000 2.286 240 K HA -0.208 4.130 4.320 0.029 0.000 0.203 240 K C 1.787 178.400 176.600 0.021 0.000 1.045 240 K CA 1.224 57.530 56.287 0.033 0.000 0.935 240 K CB -0.095 32.430 32.500 0.041 0.000 0.737 240 K HN 0.187 nan 8.250 nan 0.000 0.460 241 L N 0.148 121.377 121.223 0.011 0.000 2.349 241 L HA 0.052 4.409 4.340 0.029 0.000 0.200 241 L C 1.968 178.833 176.870 -0.010 0.000 1.064 241 L CA 1.477 56.318 54.840 0.001 0.000 0.821 241 L CB 0.004 42.062 42.059 -0.003 0.000 1.027 241 L HN -0.077 nan 8.230 nan 0.000 0.476 242 K N -1.466 118.908 120.400 -0.044 0.000 2.335 242 K HA 0.198 4.535 4.320 0.029 0.000 0.195 242 K C 0.996 177.574 176.600 -0.037 0.000 1.058 242 K CA 0.834 57.062 56.287 -0.098 0.000 0.988 242 K CB 0.495 32.849 32.500 -0.244 0.000 0.880 242 K HN 0.284 nan 8.250 nan 0.000 0.513 243 G N 0.519 109.332 108.800 0.021 0.000 2.141 243 G HA2 -0.263 3.714 3.960 0.029 0.000 0.231 243 G HA3 -0.263 3.714 3.960 0.029 0.000 0.231 243 G C -0.275 174.811 174.900 0.311 0.000 0.984 243 G CA 0.566 45.761 45.100 0.158 0.000 0.660 243 G HN 0.515 nan 8.290 nan 0.000 0.525 244 Y N -3.330 116.963 120.300 -0.010 0.000 3.010 244 Y HA 0.516 5.083 4.550 0.028 0.000 0.399 244 Y C -0.472 175.401 175.900 -0.044 0.000 1.189 244 Y CA -0.808 57.274 58.100 -0.030 0.000 1.175 244 Y CB 0.033 38.456 38.460 -0.061 0.000 1.619 244 Y HN 0.789 nan 8.280 nan 0.000 0.459 245 T N -0.358 114.228 114.554 0.055 0.000 2.876 245 T HA 0.688 5.056 4.350 0.029 0.000 0.289 245 T C -0.021 174.656 174.700 -0.038 0.000 1.014 245 T CA -0.075 61.993 62.100 -0.053 0.000 0.986 245 T CB 1.728 70.606 68.868 0.016 0.000 1.021 245 T HN 1.533 nan 8.240 nan 0.000 0.458 246 S N 0.269 115.854 115.700 -0.191 0.000 4.257 246 S HA 0.053 4.541 4.470 0.029 0.000 0.208 246 S C 0.978 175.462 174.600 -0.192 0.000 1.152 246 S CA -0.572 57.465 58.200 -0.272 0.000 1.110 246 S CB -0.776 62.095 63.200 -0.548 0.000 1.434 246 S HN 0.727 nan 8.310 nan 0.000 0.509 247 W N 3.102 124.414 121.300 0.021 0.000 2.333 247 W HA 0.139 4.816 4.660 0.029 0.000 0.316 247 W C 3.038 179.547 176.519 -0.017 0.000 1.215 247 W CA 1.040 58.383 57.345 -0.003 0.000 1.278 247 W CB -0.559 28.885 29.460 -0.026 0.000 1.154 247 W HN 0.535 nan 8.180 nan 0.000 0.486 248 A N 0.618 123.548 122.820 0.184 0.000 1.902 248 A HA -0.174 4.163 4.320 0.029 0.000 0.217 248 A C 1.864 179.477 177.584 0.049 0.000 1.181 248 A CA 1.885 53.967 52.037 0.076 0.000 0.623 248 A CB -0.980 18.035 19.000 0.024 0.000 0.818 248 A HN 0.328 nan 8.150 nan 0.000 0.443 249 I N -0.517 120.075 120.570 0.037 0.000 2.133 249 I HA -0.167 4.020 4.170 0.029 0.000 0.238 249 I C 2.815 178.948 176.117 0.026 0.000 1.074 249 I CA 1.119 62.430 61.300 0.019 0.000 1.342 249 I CB -1.180 36.826 38.000 0.010 0.000 1.053 249 I HN 0.381 nan 8.210 nan 0.000 0.404 250 G N 1.832 110.655 108.800 0.039 0.000 2.574 250 G HA2 -0.271 3.707 3.960 0.029 0.000 0.220 250 G HA3 -0.271 3.707 3.960 0.029 0.000 0.220 250 G C 1.730 176.665 174.900 0.058 0.000 1.173 250 G CA 1.004 46.135 45.100 0.052 0.000 0.772 250 G HN 0.273 nan 8.290 nan 0.000 0.585 251 L N 0.498 121.769 121.223 0.080 0.000 2.013 251 L HA -0.162 4.196 4.340 0.029 0.000 0.212 251 L C 3.128 180.020 176.870 0.038 0.000 1.073 251 L CA 1.540 56.419 54.840 0.065 0.000 0.753 251 L CB -0.670 41.430 42.059 0.068 0.000 0.890 251 L HN 0.399 nan 8.230 nan 0.000 0.432 252 S N -0.407 115.309 115.700 0.027 0.000 2.380 252 S HA -0.204 4.283 4.470 0.029 0.000 0.229 252 S C 1.904 176.497 174.600 -0.012 0.000 1.043 252 S CA 1.891 60.096 58.200 0.008 0.000 1.038 252 S CB -0.244 62.955 63.200 -0.001 0.000 0.872 252 S HN 0.213 nan 8.310 nan 0.000 0.456 253 V N 1.600 121.508 119.914 -0.009 0.000 2.488 253 V HA 0.033 4.170 4.120 0.029 0.000 0.246 253 V C 2.828 178.909 176.094 -0.021 0.000 1.046 253 V CA 1.427 63.713 62.300 -0.023 0.000 1.053 253 V CB -1.176 30.641 31.823 -0.009 0.000 0.679 253 V HN 0.620 nan 8.190 nan 0.000 0.458 254 A N 0.087 122.909 122.820 0.003 0.000 1.933 254 A HA -0.298 4.039 4.320 0.029 0.000 0.218 254 A C 2.000 179.586 177.584 0.004 0.000 1.175 254 A CA 2.171 54.216 52.037 0.013 0.000 0.628 254 A CB -0.683 18.337 19.000 0.032 0.000 0.814 254 A HN 0.585 nan 8.150 nan 0.000 0.444 255 D N -0.774 119.628 120.400 0.003 0.000 2.123 255 D HA -0.153 4.505 4.640 0.029 0.000 0.196 255 D C 1.666 177.916 176.300 -0.083 0.000 0.992 255 D CA 1.153 55.160 54.000 0.011 0.000 0.833 255 D CB -0.105 40.728 40.800 0.056 0.000 0.954 255 D HN 0.215 nan 8.370 nan 0.000 0.455 256 L N 0.173 121.291 121.223 -0.176 0.000 2.109 256 L HA 0.128 4.486 4.340 0.029 0.000 0.207 256 L C 2.292 179.088 176.870 -0.123 0.000 1.086 256 L CA 1.490 56.162 54.840 -0.281 0.000 0.760 256 L CB -1.047 40.875 42.059 -0.229 0.000 0.910 256 L HN 0.103 nan 8.230 nan 0.000 0.437 257 A N -1.236 121.549 122.820 -0.058 0.000 1.968 257 A HA -0.192 4.146 4.320 0.029 0.000 0.217 257 A C 2.312 179.896 177.584 -0.000 0.000 1.169 257 A CA 1.401 53.426 52.037 -0.019 0.000 0.638 257 A CB -0.403 18.596 19.000 -0.003 0.000 0.812 257 A HN 0.493 nan 8.150 nan 0.000 0.446 258 E N -0.504 119.700 120.200 0.007 0.000 2.047 258 E HA -0.142 4.225 4.350 0.029 0.000 0.191 258 E C 1.930 178.553 176.600 0.038 0.000 0.987 258 E CA 1.570 57.988 56.400 0.030 0.000 0.799 258 E CB -0.202 29.523 29.700 0.042 0.000 0.752 258 E HN 0.479 nan 8.360 nan 0.000 0.449 259 T N 1.707 116.292 114.554 0.051 0.000 2.607 259 T HA -0.200 4.168 4.350 0.029 0.000 0.267 259 T C 1.932 176.660 174.700 0.047 0.000 1.049 259 T CA 1.832 63.981 62.100 0.083 0.000 1.162 259 T CB -0.303 68.661 68.868 0.161 0.000 0.863 259 T HN 0.198 nan 8.240 nan 0.000 0.424 260 I N 0.756 121.339 120.570 0.022 0.000 2.099 260 I HA -0.211 3.977 4.170 0.029 0.000 0.239 260 I C 2.589 178.710 176.117 0.007 0.000 1.066 260 I CA 1.240 62.549 61.300 0.014 0.000 1.324 260 I CB -0.420 37.585 38.000 0.009 0.000 1.037 260 I HN 0.228 nan 8.210 nan 0.000 0.401 261 M N 0.478 120.086 119.600 0.012 0.000 2.213 261 M HA -0.167 4.331 4.480 0.029 0.000 0.263 261 M C 1.772 178.078 176.300 0.011 0.000 1.062 261 M CA 1.740 57.049 55.300 0.015 0.000 1.105 261 M CB -1.004 31.610 32.600 0.023 0.000 1.385 261 M HN 0.229 nan 8.290 nan 0.000 0.417 262 K N -0.402 120.007 120.400 0.015 0.000 2.372 262 K HA 0.081 4.418 4.320 0.029 0.000 0.200 262 K C 0.202 176.807 176.600 0.008 0.000 1.022 262 K CA -0.197 56.098 56.287 0.014 0.000 1.125 262 K CB -0.025 32.490 32.500 0.024 0.000 0.855 262 K HN 0.166 nan 8.250 nan 0.000 0.524 263 N N 1.484 120.184 118.700 -0.001 0.000 2.740 263 N HA -0.188 4.569 4.740 0.029 0.000 0.248 263 N C 0.228 175.744 175.510 0.010 0.000 1.062 263 N CA 0.246 53.287 53.050 -0.015 0.000 0.704 263 N CB -1.349 37.116 38.487 -0.037 0.000 0.968 263 N HN 0.264 nan 8.380 nan 0.000 0.547 264 L N -1.140 120.103 121.223 0.034 0.000 2.156 264 L HA -0.026 4.332 4.340 0.029 0.000 0.208 264 L C 1.270 178.171 176.870 0.052 0.000 1.095 264 L CA 0.883 55.752 54.840 0.047 0.000 0.770 264 L CB -0.208 41.893 42.059 0.069 0.000 0.914 264 L HN 0.531 nan 8.230 nan 0.000 0.439 265 C N 0.972 120.309 119.300 0.062 0.000 4.533 265 C HA -0.151 4.327 4.460 0.029 0.000 0.304 265 C C 0.921 175.952 174.990 0.068 0.000 1.316 265 C CA -0.029 59.025 59.018 0.061 0.000 2.053 265 C CB -2.619 25.144 27.740 0.038 0.000 1.242 265 C HN 0.421 nan 8.230 nan 0.000 0.758 266 R N -0.217 120.345 120.500 0.103 0.000 2.536 266 R HA 0.638 4.995 4.340 0.029 0.000 0.279 266 R C -0.057 176.275 176.300 0.055 0.000 1.001 266 R CA -0.606 55.535 56.100 0.068 0.000 1.027 266 R CB 1.048 31.397 30.300 0.081 0.000 1.096 266 R HN 0.223 nan 8.270 nan 0.000 0.502 267 V N 3.881 123.772 119.914 -0.037 0.000 2.385 267 V HA 0.191 4.329 4.120 0.029 0.000 0.269 267 V C -0.079 175.993 176.094 -0.037 0.000 1.043 267 V CA -0.162 62.157 62.300 0.032 0.000 0.906 267 V CB 0.651 32.516 31.823 0.069 0.000 0.995 267 V HN 0.618 nan 8.190 nan 0.000 0.467 268 H N 5.852 125.065 119.070 0.239 0.000 2.600 268 H HA 0.357 4.929 4.556 0.026 0.000 0.357 268 H C -2.594 172.900 175.328 0.277 0.000 1.106 268 H CA -2.130 54.066 56.048 0.247 0.000 1.193 268 H CB 2.634 32.472 29.762 0.127 0.000 1.594 268 H HN 0.345 nan 8.280 nan 0.000 0.526 269 P HA 0.033 nan 4.420 nan 0.000 0.260 269 P C -0.241 177.176 177.300 0.196 0.000 1.651 269 P CA -0.150 63.160 63.100 0.350 0.000 1.139 269 P CB 0.006 31.947 31.700 0.401 0.000 1.756 270 V N -0.060 119.949 119.914 0.158 0.000 3.046 270 V HA 0.669 4.806 4.120 0.029 0.000 0.316 270 V C 0.118 176.278 176.094 0.110 0.000 1.104 270 V CA -1.325 61.042 62.300 0.111 0.000 1.006 270 V CB 1.824 33.709 31.823 0.103 0.000 1.058 270 V HN 0.254 nan 8.190 nan 0.000 0.440 271 S N 1.581 117.356 115.700 0.126 0.000 2.474 271 S HA 0.663 5.150 4.470 0.029 0.000 0.276 271 S C 0.091 174.868 174.600 0.294 0.000 1.227 271 S CA 0.175 58.492 58.200 0.195 0.000 1.050 271 S CB -0.339 62.989 63.200 0.213 0.000 0.939 271 S HN 1.243 nan 8.310 nan 0.000 0.490 272 T N 2.963 117.639 114.554 0.204 0.000 2.888 272 T HA 0.515 4.883 4.350 0.029 0.000 0.288 272 T C -0.213 174.203 174.700 -0.472 0.000 1.063 272 T CA -0.984 61.135 62.100 0.032 0.000 1.010 272 T CB 0.945 69.775 68.868 -0.064 0.000 1.214 272 T HN 0.635 nan 8.240 nan 0.000 0.533 273 M N 2.990 122.048 119.600 -0.904 0.000 2.292 273 M HA 0.339 4.837 4.480 0.029 0.000 0.342 273 M C 0.243 176.327 176.300 -0.361 0.000 1.538 273 M CA -0.379 54.286 55.300 -1.057 0.000 1.163 273 M CB 0.122 32.118 32.600 -1.007 0.000 1.823 273 M HN 0.586 nan 8.290 nan 0.000 0.462 274 V N 2.568 122.359 119.914 -0.205 0.000 3.043 274 V HA 0.352 4.489 4.120 0.029 0.000 0.357 274 V C 0.363 176.538 176.094 0.136 0.000 1.372 274 V CA -0.598 61.741 62.300 0.064 0.000 1.214 274 V CB -0.808 31.037 31.823 0.037 0.000 1.224 274 V HN 0.852 nan 8.190 nan 0.000 0.507 275 K N 2.736 123.142 120.400 0.010 0.000 2.416 275 K HA 0.080 4.417 4.320 0.029 0.000 0.283 275 K C 0.702 177.251 176.600 -0.085 0.000 1.037 275 K CA 0.965 57.228 56.287 -0.040 0.000 0.995 275 K CB 0.099 32.550 32.500 -0.082 0.000 0.938 275 K HN 0.892 nan 8.250 nan 0.000 0.475 276 D N 1.916 122.257 120.400 -0.097 0.000 2.699 276 D HA -0.232 4.425 4.640 0.029 0.000 0.239 276 D C -1.291 174.828 176.300 -0.301 0.000 1.136 276 D CA 0.847 54.746 54.000 -0.169 0.000 0.668 276 D CB -2.056 38.631 40.800 -0.188 0.000 1.060 276 D HN 0.284 nan 8.370 nan 0.000 0.429 277 F N 0.865 120.707 119.950 -0.180 0.000 2.610 277 F HA 0.414 4.959 4.527 0.030 0.000 0.355 277 F C -0.344 175.331 175.800 -0.209 0.000 1.140 277 F CA -0.845 56.952 58.000 -0.339 0.000 1.037 277 F CB 0.796 39.619 39.000 -0.295 0.000 1.287 277 F HN 0.108 nan 8.300 nan 0.000 0.457 278 Y N 0.863 121.250 120.300 0.144 0.000 4.095 278 Y HA -0.082 4.485 4.550 0.028 0.000 0.240 278 Y C 1.289 177.211 175.900 0.037 0.000 1.276 278 Y CA 0.180 58.325 58.100 0.075 0.000 2.014 278 Y CB -1.605 36.891 38.460 0.061 0.000 1.616 278 Y HN 0.926 nan 8.280 nan 0.000 0.703 279 G N -0.248 108.602 108.800 0.083 0.000 2.153 279 G HA2 -0.333 3.644 3.960 0.029 0.000 0.252 279 G HA3 -0.333 3.644 3.960 0.029 0.000 0.252 279 G C 0.127 175.046 174.900 0.031 0.000 0.994 279 G CA 0.100 45.223 45.100 0.038 0.000 0.698 279 G HN 0.573 nan 8.290 nan 0.000 0.521 280 I N 0.165 120.764 120.570 0.048 0.000 2.371 280 I HA 0.238 4.425 4.170 0.029 0.000 0.290 280 I C 1.438 177.534 176.117 -0.035 0.000 1.028 280 I CA -0.225 61.091 61.300 0.026 0.000 1.345 280 I CB 1.148 39.190 38.000 0.070 0.000 1.407 280 I HN 0.058 nan 8.210 nan 0.000 0.501 281 K N 3.748 124.103 120.400 -0.076 0.000 2.354 281 K HA 0.116 4.453 4.320 0.029 0.000 0.194 281 K C -0.359 176.127 176.600 -0.191 0.000 1.045 281 K CA 0.170 56.384 56.287 -0.121 0.000 1.026 281 K CB 0.215 32.643 32.500 -0.119 0.000 0.866 281 K HN 0.671 nan 8.250 nan 0.000 0.530 282 D N -0.254 119.992 120.400 -0.258 0.000 2.621 282 D HA 0.118 4.775 4.640 0.029 0.000 0.255 282 D C -0.470 175.708 176.300 -0.203 0.000 1.122 282 D CA -0.906 52.834 54.000 -0.434 0.000 1.096 282 D CB 0.234 40.388 40.800 -1.076 0.000 1.282 282 D HN -0.293 nan 8.370 nan 0.000 0.619 283 N N -0.419 118.199 118.700 -0.137 0.000 2.671 283 N HA 0.293 5.050 4.740 0.029 0.000 0.274 283 N C -1.233 174.534 175.510 0.430 0.000 1.188 283 N CA -0.055 53.156 53.050 0.268 0.000 1.065 283 N CB 0.110 38.967 38.487 0.618 0.000 1.415 283 N HN 0.223 nan 8.380 nan 0.000 0.511 284 V N 1.723 121.787 119.914 0.250 0.000 2.638 284 V HA 0.472 4.610 4.120 0.029 0.000 0.306 284 V C -0.370 175.819 176.094 0.158 0.000 1.052 284 V CA -0.934 61.522 62.300 0.260 0.000 0.885 284 V CB 1.348 33.280 31.823 0.182 0.000 0.999 284 V HN 0.153 nan 8.190 nan 0.000 0.424 285 F N 4.660 124.697 119.950 0.145 0.000 2.421 285 F HA 0.850 5.394 4.527 0.028 0.000 0.337 285 F C 0.081 175.936 175.800 0.091 0.000 1.105 285 F CA -0.358 57.704 58.000 0.103 0.000 1.049 285 F CB 1.442 40.518 39.000 0.127 0.000 1.139 285 F HN 0.267 nan 8.300 nan 0.000 0.479 286 L N 0.756 122.093 121.223 0.190 0.000 2.720 286 L HA 0.407 4.764 4.340 0.029 0.000 0.261 286 L C -0.650 176.276 176.870 0.094 0.000 1.046 286 L CA -0.995 53.928 54.840 0.138 0.000 0.886 286 L CB 1.999 44.116 42.059 0.097 0.000 1.493 286 L HN 0.243 nan 8.230 nan 0.000 0.407 287 S N 1.064 116.811 115.700 0.078 0.000 2.513 287 S HA 0.747 5.235 4.470 0.029 0.000 0.276 287 S C -0.746 173.862 174.600 0.013 0.000 1.254 287 S CA -0.252 57.984 58.200 0.061 0.000 1.053 287 S CB 0.600 63.845 63.200 0.075 0.000 0.958 287 S HN 0.268 nan 8.310 nan 0.000 0.491 288 L N 4.596 125.819 121.223 0.001 0.000 2.465 288 L HA 0.519 4.876 4.340 0.029 0.000 0.257 288 L C -2.597 174.259 176.870 -0.023 0.000 0.988 288 L CA -2.007 52.793 54.840 -0.065 0.000 0.827 288 L CB 2.048 44.004 42.059 -0.171 0.000 1.397 288 L HN 0.324 nan 8.230 nan 0.000 0.410 289 P HA 0.232 nan 4.420 nan 0.000 0.275 289 P C -1.196 176.060 177.300 -0.074 0.000 1.276 289 P CA -0.259 62.769 63.100 -0.119 0.000 0.782 289 P CB 0.194 31.585 31.700 -0.514 0.000 0.851 290 C N 3.625 122.946 119.300 0.035 0.000 2.456 290 C HA 0.449 4.926 4.460 0.029 0.000 0.325 290 C C 0.517 175.561 174.990 0.089 0.000 1.217 290 C CA -0.767 58.276 59.018 0.042 0.000 1.687 290 C CB 1.692 29.468 27.740 0.061 0.000 2.270 290 C HN 0.295 nan 8.230 nan 0.000 0.499 291 V N 3.885 123.837 119.914 0.064 0.000 2.530 291 V HA 0.336 4.473 4.120 0.029 0.000 0.282 291 V C 0.088 176.247 176.094 0.108 0.000 1.048 291 V CA 0.154 62.502 62.300 0.080 0.000 0.997 291 V CB 0.803 32.653 31.823 0.046 0.000 0.987 291 V HN 0.628 nan 8.190 nan 0.000 0.477 292 L N 6.138 127.445 121.223 0.140 0.000 2.334 292 L HA 0.672 5.029 4.340 0.029 0.000 0.273 292 L C 0.161 177.081 176.870 0.084 0.000 1.013 292 L CA -0.505 54.407 54.840 0.121 0.000 0.816 292 L CB 1.734 43.873 42.059 0.133 0.000 1.278 292 L HN 0.860 nan 8.230 nan 0.000 0.431 293 N N -0.754 117.981 118.700 0.059 0.000 3.343 293 N HA 0.236 4.993 4.740 0.029 0.000 0.330 293 N C -0.609 174.883 175.510 -0.030 0.000 1.560 293 N CA -0.634 52.419 53.050 0.005 0.000 0.752 293 N CB 1.111 39.587 38.487 -0.019 0.000 1.863 293 N HN 0.575 nan 8.380 nan 0.000 0.636 294 D N -1.425 118.887 120.400 -0.146 0.000 2.348 294 D HA -0.073 4.585 4.640 0.029 0.000 0.216 294 D C 0.445 176.667 176.300 -0.131 0.000 0.970 294 D CA 1.130 55.028 54.000 -0.169 0.000 0.889 294 D CB -0.550 40.127 40.800 -0.206 0.000 0.912 294 D HN 0.581 nan 8.370 nan 0.000 0.524 295 H N -0.981 118.156 119.070 0.112 0.000 2.520 295 H HA 0.476 5.051 4.556 0.031 0.000 0.284 295 H C 1.346 176.806 175.328 0.221 0.000 1.037 295 H CA -0.392 55.758 56.048 0.169 0.000 1.168 295 H CB 0.741 30.634 29.762 0.218 0.000 1.497 295 H HN 0.278 nan 8.280 nan 0.000 0.547 296 G N 1.373 110.302 108.800 0.215 0.000 2.662 296 G HA2 -0.261 3.716 3.960 0.029 0.000 0.236 296 G HA3 -0.261 3.716 3.960 0.029 0.000 0.236 296 G C -0.477 174.534 174.900 0.185 0.000 1.212 296 G CA -0.365 44.840 45.100 0.175 0.000 0.968 296 G HN 0.126 nan 8.290 nan 0.000 0.576 297 I N 2.857 123.555 120.570 0.213 0.000 2.347 297 I HA 0.270 4.458 4.170 0.029 0.000 0.294 297 I C 1.727 177.933 176.117 0.148 0.000 1.090 297 I CA 1.099 62.496 61.300 0.162 0.000 1.314 297 I CB 0.789 38.873 38.000 0.140 0.000 1.423 297 I HN 0.606 nan 8.210 nan 0.000 0.503 298 S N 6.020 121.783 115.700 0.104 0.000 2.395 298 S HA 0.069 4.556 4.470 0.029 0.000 0.225 298 S C 0.758 175.381 174.600 0.039 0.000 1.027 298 S CA 0.770 59.008 58.200 0.063 0.000 0.965 298 S CB 0.212 63.448 63.200 0.059 0.000 0.812 298 S HN 0.769 nan 8.310 nan 0.000 0.482 299 N N -0.719 118.008 118.700 0.044 0.000 3.116 299 N HA 0.396 5.154 4.740 0.029 0.000 0.244 299 N C -1.937 173.585 175.510 0.020 0.000 1.485 299 N CA -0.528 52.542 53.050 0.034 0.000 0.884 299 N CB 1.114 39.614 38.487 0.022 0.000 1.415 299 N HN 0.106 nan 8.380 nan 0.000 0.524 300 I N 1.432 122.007 120.570 0.008 0.000 2.509 300 I HA 0.326 4.514 4.170 0.029 0.000 0.293 300 I C -0.450 175.625 176.117 -0.070 0.000 1.020 300 I CA -0.836 60.424 61.300 -0.066 0.000 1.088 300 I CB 2.177 40.089 38.000 -0.146 0.000 1.267 300 I HN 0.145 nan 8.210 nan 0.000 0.430 301 V N 6.758 126.597 119.914 -0.125 0.000 2.368 301 V HA 0.184 4.322 4.120 0.029 0.000 0.266 301 V C 0.355 176.373 176.094 -0.126 0.000 1.045 301 V CA -0.729 61.491 62.300 -0.132 0.000 0.899 301 V CB 0.587 32.288 31.823 -0.204 0.000 1.006 301 V HN 0.598 nan 8.190 nan 0.000 0.470 302 K N 6.114 126.484 120.400 -0.051 0.000 2.228 302 K HA 0.339 4.677 4.320 0.029 0.000 0.284 302 K C 0.165 176.788 176.600 0.040 0.000 1.088 302 K CA 0.123 56.425 56.287 0.026 0.000 0.941 302 K CB 0.196 32.735 32.500 0.064 0.000 1.158 302 K HN 0.635 nan 8.250 nan 0.000 0.438 303 M N 1.708 121.354 119.600 0.077 0.000 2.198 303 M HA 0.097 4.595 4.480 0.029 0.000 0.315 303 M C 0.515 176.881 176.300 0.110 0.000 1.134 303 M CA 0.313 55.609 55.300 -0.007 0.000 1.171 303 M CB 0.502 33.022 32.600 -0.133 0.000 1.413 303 M HN 0.242 nan 8.290 nan 0.000 0.467 304 K N 2.982 123.397 120.400 0.026 0.000 2.423 304 K HA 0.454 4.791 4.320 0.029 0.000 0.234 304 K C -1.374 175.221 176.600 -0.009 0.000 1.051 304 K CA -0.188 56.128 56.287 0.048 0.000 1.021 304 K CB 0.224 32.737 32.500 0.022 0.000 1.474 304 K HN 0.614 nan 8.250 nan 0.000 0.474 305 L N 2.419 123.616 121.223 -0.043 0.000 2.439 305 L HA 0.394 4.752 4.340 0.029 0.000 0.259 305 L C 0.567 177.418 176.870 -0.031 0.000 1.129 305 L CA -1.101 53.677 54.840 -0.103 0.000 0.803 305 L CB 0.479 42.385 42.059 -0.255 0.000 1.161 305 L HN 0.277 nan 8.230 nan 0.000 0.462 306 K N 1.141 121.525 120.400 -0.026 0.000 2.107 306 K HA 0.253 4.590 4.320 0.029 0.000 0.251 306 K C -1.736 174.864 176.600 0.000 0.000 1.012 306 K CA -2.117 54.174 56.287 0.007 0.000 0.920 306 K CB 0.527 33.043 32.500 0.028 0.000 1.033 306 K HN 0.157 nan 8.250 nan 0.000 0.478 307 P HA -0.168 nan 4.420 nan 0.000 0.217 307 P C 1.073 178.382 177.300 0.015 0.000 1.150 307 P CA 1.261 64.373 63.100 0.020 0.000 0.832 307 P CB 0.055 31.771 31.700 0.027 0.000 0.787 308 N N 0.401 119.114 118.700 0.021 0.000 2.060 308 N HA -0.247 4.510 4.740 0.029 0.000 0.195 308 N C 1.481 177.000 175.510 0.016 0.000 1.028 308 N CA 1.520 54.587 53.050 0.028 0.000 0.861 308 N CB -0.267 38.246 38.487 0.044 0.000 1.029 308 N HN 0.196 nan 8.380 nan 0.000 0.428 309 E N 0.494 120.690 120.200 -0.007 0.000 2.016 309 E HA -0.194 4.174 4.350 0.029 0.000 0.190 309 E C 2.092 178.645 176.600 -0.077 0.000 0.985 309 E CA 1.515 57.885 56.400 -0.050 0.000 0.802 309 E CB -0.134 29.512 29.700 -0.090 0.000 0.762 309 E HN 0.679 nan 8.360 nan 0.000 0.448 310 E N 1.131 121.282 120.200 -0.082 0.000 2.204 310 E HA -0.255 4.112 4.350 0.029 0.000 0.194 310 E C 2.081 178.676 176.600 -0.008 0.000 0.989 310 E CA 0.892 57.248 56.400 -0.074 0.000 0.824 310 E CB -0.118 29.566 29.700 -0.027 0.000 0.756 310 E HN 0.150 nan 8.360 nan 0.000 0.477 311 Q N 1.227 121.029 119.800 0.003 0.000 2.020 311 Q HA -0.244 4.113 4.340 0.029 0.000 0.202 311 Q C 2.311 178.322 176.000 0.019 0.000 0.982 311 Q CA 2.099 57.913 55.803 0.020 0.000 0.838 311 Q CB -0.057 28.695 28.738 0.023 0.000 0.899 311 Q HN 0.358 nan 8.270 nan 0.000 0.423 312 Q N -0.574 119.232 119.800 0.011 0.000 2.152 312 Q HA -0.213 4.145 4.340 0.029 0.000 0.206 312 Q C 1.937 177.944 176.000 0.011 0.000 0.985 312 Q CA 1.455 57.266 55.803 0.013 0.000 0.863 312 Q CB -0.096 28.644 28.738 0.004 0.000 0.904 312 Q HN 0.338 nan 8.270 nan 0.000 0.422 313 L N 0.235 121.454 121.223 -0.007 0.000 2.056 313 L HA -0.193 4.165 4.340 0.029 0.000 0.207 313 L C 2.121 179.012 176.870 0.036 0.000 1.078 313 L CA 1.784 56.621 54.840 -0.004 0.000 0.749 313 L CB -0.344 41.684 42.059 -0.052 0.000 0.901 313 L HN 0.193 nan 8.230 nan 0.000 0.433 314 Q N -1.003 118.822 119.800 0.041 0.000 2.084 314 Q HA -0.210 4.148 4.340 0.029 0.000 0.202 314 Q C 2.213 178.243 176.000 0.051 0.000 0.978 314 Q CA 1.515 57.349 55.803 0.052 0.000 0.844 314 Q CB -0.052 28.715 28.738 0.049 0.000 0.898 314 Q HN 0.327 nan 8.270 nan 0.000 0.426 315 K N -0.207 120.219 120.400 0.044 0.000 2.152 315 K HA -0.103 4.234 4.320 0.029 0.000 0.206 315 K C 2.123 178.755 176.600 0.053 0.000 1.048 315 K CA 1.183 57.497 56.287 0.046 0.000 0.933 315 K CB 0.017 32.541 32.500 0.040 0.000 0.721 315 K HN 0.094 nan 8.250 nan 0.000 0.447 316 S N 0.609 116.342 115.700 0.054 0.000 2.357 316 S HA -0.075 4.412 4.470 0.029 0.000 0.221 316 S C 2.052 176.701 174.600 0.081 0.000 1.031 316 S CA 1.038 59.276 58.200 0.062 0.000 0.982 316 S CB -0.054 63.182 63.200 0.061 0.000 0.853 316 S HN 0.416 nan 8.310 nan 0.000 0.458 317 A N 0.710 123.581 122.820 0.086 0.000 2.019 317 A HA -0.112 4.225 4.320 0.029 0.000 0.219 317 A C 2.222 179.891 177.584 0.142 0.000 1.164 317 A CA 2.090 54.192 52.037 0.108 0.000 0.644 317 A CB -1.055 17.995 19.000 0.085 0.000 0.805 317 A HN 0.479 nan 8.150 nan 0.000 0.449 318 T N -1.346 113.280 114.554 0.120 0.000 2.770 318 T HA -0.093 4.275 4.350 0.029 0.000 0.258 318 T C 2.007 176.793 174.700 0.144 0.000 1.039 318 T CA 2.122 64.309 62.100 0.144 0.000 1.143 318 T CB -0.552 68.373 68.868 0.095 0.000 0.866 318 T HN 0.466 nan 8.240 nan 0.000 0.428 319 T N 2.349 116.958 114.554 0.091 0.000 2.737 319 T HA -0.045 4.323 4.350 0.029 0.000 0.269 319 T C 1.811 176.536 174.700 0.040 0.000 1.040 319 T CA 1.278 63.412 62.100 0.057 0.000 1.142 319 T CB -0.339 68.554 68.868 0.042 0.000 0.861 319 T HN 0.275 nan 8.240 nan 0.000 0.456 320 L N -0.733 120.531 121.223 0.068 0.000 2.209 320 L HA 0.124 4.481 4.340 0.029 0.000 0.207 320 L C 2.441 179.311 176.870 0.000 0.000 1.094 320 L CA 0.618 55.480 54.840 0.037 0.000 0.790 320 L CB -0.288 41.820 42.059 0.081 0.000 0.932 320 L HN 0.469 nan 8.230 nan 0.000 0.447 321 W N 1.371 122.635 121.300 -0.059 0.000 2.425 321 W HA -0.187 4.490 4.660 0.028 0.000 0.277 321 W C 1.583 178.064 176.519 -0.063 0.000 1.231 321 W CA 1.282 58.581 57.345 -0.076 0.000 1.248 321 W CB 0.108 29.548 29.460 -0.034 0.000 1.117 321 W HN 0.240 nan 8.180 nan 0.000 0.568 322 D N 0.759 121.089 120.400 -0.117 0.000 2.117 322 D HA -0.180 4.478 4.640 0.029 0.000 0.198 322 D C 2.210 178.369 176.300 -0.234 0.000 0.982 322 D CA 1.502 55.410 54.000 -0.153 0.000 0.828 322 D CB -0.420 40.364 40.800 -0.026 0.000 0.967 322 D HN 0.034 nan 8.370 nan 0.000 0.464 323 I N 0.856 121.300 120.570 -0.210 0.000 2.286 323 I HA -0.192 3.995 4.170 0.029 0.000 0.248 323 I C 0.736 176.675 176.117 -0.297 0.000 1.115 323 I CA 0.866 62.040 61.300 -0.211 0.000 1.392 323 I CB -1.123 36.782 38.000 -0.159 0.000 1.065 323 I HN 0.116 nan 8.210 nan 0.000 0.418 324 Q N 2.323 121.852 119.800 -0.453 0.000 2.903 324 Q HA -0.045 4.312 4.340 0.029 0.000 0.243 324 Q C 0.715 176.366 176.000 -0.581 0.000 1.366 324 Q CA 0.327 55.762 55.803 -0.613 0.000 0.898 324 Q CB -0.311 27.856 28.738 -0.951 0.000 1.718 324 Q HN 0.343 nan 8.270 nan 0.000 0.557 325 K N 1.359 121.559 120.400 -0.333 0.000 3.257 325 K HA 0.113 4.450 4.320 0.029 0.000 0.196 325 K C -1.227 175.278 176.600 -0.158 0.000 1.089 325 K CA -0.231 55.926 56.287 -0.217 0.000 0.959 325 K CB 0.695 33.091 32.500 -0.173 0.000 0.719 325 K HN 0.182 nan 8.250 nan 0.000 0.446 326 D N 1.167 121.478 120.400 -0.148 0.000 2.253 326 D HA 0.382 5.039 4.640 0.029 0.000 0.249 326 D C 0.196 176.459 176.300 -0.063 0.000 1.049 326 D CA 0.012 53.946 54.000 -0.110 0.000 0.929 326 D CB 1.195 41.946 40.800 -0.082 0.000 1.176 326 D HN 0.322 nan 8.370 nan 0.000 0.437 327 L N 1.248 122.437 121.223 -0.056 0.000 1.568 327 L HA -0.160 4.197 4.340 0.029 0.000 0.695 327 L C -0.558 176.314 176.870 0.003 0.000 1.214 327 L CA -0.293 54.529 54.840 -0.029 0.000 1.422 327 L CB -0.890 41.152 42.059 -0.027 0.000 2.267 327 L HN 0.625 nan 8.230 nan 0.000 1.004 328 K N 1.068 121.478 120.400 0.017 0.000 5.248 328 K HA -0.027 4.311 4.320 0.029 0.000 0.573 328 K C -0.089 176.601 176.600 0.150 0.000 2.577 328 K CA 1.356 57.674 56.287 0.052 0.000 2.028 328 K CB -0.178 32.369 32.500 0.078 0.000 2.551 328 K HN 1.183 nan 8.250 nan 0.000 0.155 329 F N 0.000 119.937 119.950 -0.022 0.000 2.286 329 F HA 0.000 4.545 4.527 0.029 0.000 0.279 329 F CA 0.000 57.987 58.000 -0.022 0.000 1.383 329 F CB 0.000 38.989 39.000 -0.018 0.000 1.145 329 F HN 0.000 nan 8.300 nan 0.000 0.574