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 1oxh_1_A DATA FIRST_RESID 2 DATA SEQUENCE KLNRVVVTGY GVTSPIGNTP EEFWNSLATG KIGIGGITKF DHSDFDVHNA DATA SEQUENCE AEIQDFPFDK YFVKKDTNRF DNYSLYALYA AQEAVNHANL DVEALNRDRF DATA SEQUENCE GVIVASGIGG IKEIEDQVLR LHEKGPKRVK PMTLPKALPN MASGNVAMRF DATA SEQUENCE GANGVCKSIN TACSSSNDAI GDAFRSIKFG FQDVMLVGGT EASITPFAIA DATA SEQUENCE GFQALTALST TEDPTRASIP FDKDRNGFVM GEGSGMLVLE SLEHAEKRGA DATA SEQUENCE TILAEVVGYG NTCDAYHMTS PHPEGQGAIK AIKLALEEAE ISPEQVAYVN DATA SEQUENCE AHGTSTPANE KGESGAIVAV LGKEVPVSST KSFTGHLLGA AGAVEAIVTI DATA SEQUENCE EAMRHNFVPM TAGTSEVSDY IEANVVYGQG LEKEIPYAIS NTFGFGGHNA DATA SEQUENCE VLAFKRWE 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.543 176.600 -0.095 0.000 0.988 2 K CA 0.000 56.257 56.287 -0.051 0.000 0.838 2 K CB 0.000 32.483 32.500 -0.028 0.000 1.064 3 L N 2.704 123.856 121.223 -0.118 0.000 2.322 3 L HA 0.525 4.872 4.340 0.012 0.000 0.279 3 L C -0.456 176.321 176.870 -0.156 0.000 1.036 3 L CA -0.995 53.719 54.840 -0.210 0.000 0.807 3 L CB 1.517 43.434 42.059 -0.237 0.000 1.226 3 L HN 0.242 nan 8.230 nan 0.000 0.433 4 N N 2.117 120.704 118.700 -0.189 0.000 2.443 4 N HA 0.413 5.160 4.740 0.012 0.000 0.295 4 N C -0.612 174.855 175.510 -0.071 0.000 1.076 4 N CA -0.692 52.295 53.050 -0.105 0.000 0.919 4 N CB 1.966 40.396 38.487 -0.095 0.000 1.176 4 N HN 0.465 nan 8.380 nan 0.000 0.487 5 R N 0.287 120.789 120.500 0.004 0.000 2.531 5 R HA 0.477 4.824 4.340 0.012 0.000 0.273 5 R C -0.488 175.859 176.300 0.079 0.000 1.070 5 R CA -0.499 55.644 56.100 0.072 0.000 1.112 5 R CB 0.832 31.197 30.300 0.108 0.000 1.049 5 R HN 0.226 nan 8.270 nan 0.000 0.508 6 V N 2.751 122.757 119.914 0.153 0.000 2.487 6 V HA 0.366 4.493 4.120 0.012 0.000 0.298 6 V C -0.447 175.714 176.094 0.111 0.000 1.028 6 V CA -0.720 61.675 62.300 0.158 0.000 0.860 6 V CB 1.853 33.878 31.823 0.336 0.000 0.991 6 V HN 0.424 nan 8.190 nan 0.000 0.427 7 V N 5.043 124.974 119.914 0.029 0.000 2.769 7 V HA 0.549 4.676 4.120 0.012 0.000 0.312 7 V C -0.472 175.600 176.094 -0.037 0.000 1.061 7 V CA -0.565 61.699 62.300 -0.060 0.000 0.931 7 V CB 2.751 34.441 31.823 -0.223 0.000 1.010 7 V HN 0.628 nan 8.190 nan 0.000 0.433 8 V N 3.948 123.839 119.914 -0.039 0.000 2.383 8 V HA 0.325 4.452 4.120 0.012 0.000 0.275 8 V C 1.004 177.059 176.094 -0.065 0.000 1.036 8 V CA 0.351 62.651 62.300 0.000 0.000 0.889 8 V CB 1.176 33.039 31.823 0.067 0.000 0.985 8 V HN 1.087 nan 8.190 nan 0.000 0.459 9 T N 0.243 114.758 114.554 -0.065 0.000 3.010 9 T HA 0.515 4.872 4.350 0.012 0.000 0.257 9 T C 0.595 175.210 174.700 -0.143 0.000 1.020 9 T CA 0.362 62.382 62.100 -0.134 0.000 0.938 9 T CB 0.573 69.355 68.868 -0.144 0.000 1.049 9 T HN 1.076 nan 8.240 nan 0.000 0.522 10 G N 0.569 109.357 108.800 -0.020 0.000 2.489 10 G HA2 0.522 4.489 3.960 0.012 0.000 0.291 10 G HA3 0.522 4.489 3.960 0.012 0.000 0.291 10 G C -1.972 173.044 174.900 0.194 0.000 1.487 10 G CA -0.877 44.256 45.100 0.055 0.000 0.795 10 G HN 0.516 nan 8.290 nan 0.000 0.513 11 Y N -1.669 118.765 120.300 0.224 0.000 2.670 11 Y HA 0.896 5.452 4.550 0.011 0.000 0.334 11 Y C 0.054 175.893 175.900 -0.102 0.000 1.185 11 Y CA -1.180 56.922 58.100 0.003 0.000 1.053 11 Y CB 1.238 39.679 38.460 -0.033 0.000 1.298 11 Y HN 1.273 nan 8.280 nan 0.000 0.459 12 G N -0.044 108.827 108.800 0.118 0.000 2.672 12 G HA2 0.666 4.633 3.960 0.012 0.000 0.292 12 G HA3 0.666 4.633 3.960 0.012 0.000 0.292 12 G C -2.201 172.750 174.900 0.085 0.000 1.375 12 G CA -0.982 44.130 45.100 0.019 0.000 0.890 12 G HN 1.412 nan 8.290 nan 0.000 0.476 13 V N -0.315 119.653 119.914 0.091 0.000 3.023 13 V HA 0.770 4.897 4.120 0.012 0.000 0.294 13 V C -1.145 175.080 176.094 0.219 0.000 1.324 13 V CA -0.486 61.847 62.300 0.055 0.000 0.979 13 V CB 2.254 33.915 31.823 -0.269 0.000 1.093 13 V HN 1.117 nan 8.190 nan 0.000 0.434 14 T N 3.962 118.620 114.554 0.174 0.000 2.824 14 T HA 0.860 5.217 4.350 0.012 0.000 0.282 14 T C -0.477 174.213 174.700 -0.016 0.000 0.993 14 T CA -0.171 61.982 62.100 0.088 0.000 0.967 14 T CB 1.443 70.310 68.868 -0.001 0.000 0.960 14 T HN 1.338 nan 8.240 nan 0.000 0.441 15 S N 1.614 117.329 115.700 0.026 0.000 2.625 15 S HA 0.579 5.056 4.470 0.012 0.000 0.271 15 S C -2.848 171.804 174.600 0.087 0.000 1.161 15 S CA -1.468 56.773 58.200 0.070 0.000 0.820 15 S CB 1.444 64.769 63.200 0.207 0.000 1.137 15 S HN 0.282 nan 8.310 nan 0.000 0.470 16 P HA 0.149 nan 4.420 nan 0.000 0.231 16 P C 0.866 178.231 177.300 0.108 0.000 1.158 16 P CA 0.636 63.785 63.100 0.082 0.000 0.763 16 P CB -0.326 31.421 31.700 0.078 0.000 0.805 17 I N -6.414 114.252 120.570 0.159 0.000 4.050 17 I HA 0.603 4.780 4.170 0.012 0.000 0.327 17 I C 0.268 176.492 176.117 0.178 0.000 1.473 17 I CA -0.423 60.962 61.300 0.141 0.000 1.124 17 I CB 0.662 38.722 38.000 0.100 0.000 1.129 17 I HN -0.175 nan 8.210 nan 0.000 0.428 18 G N 1.317 110.249 108.800 0.220 0.000 2.343 18 G HA2 0.024 3.991 3.960 0.012 0.000 0.298 18 G HA3 0.024 3.991 3.960 0.012 0.000 0.298 18 G C -1.044 173.988 174.900 0.220 0.000 1.644 18 G CA -0.636 44.600 45.100 0.228 0.000 0.958 18 G HN 0.039 nan 8.290 nan 0.000 0.702 19 N N -0.161 118.645 118.700 0.175 0.000 2.187 19 N HA 0.194 4.941 4.740 0.012 0.000 0.212 19 N C 0.545 176.212 175.510 0.262 0.000 1.152 19 N CA 0.763 53.934 53.050 0.201 0.000 0.872 19 N CB 1.503 40.053 38.487 0.105 0.000 1.025 19 N HN 0.992 nan 8.380 nan 0.000 0.514 20 T N -3.577 111.092 114.554 0.191 0.000 2.883 20 T HA 0.426 4.783 4.350 0.012 0.000 0.296 20 T C -2.334 172.460 174.700 0.157 0.000 1.117 20 T CA -1.695 60.484 62.100 0.133 0.000 1.006 20 T CB 2.772 71.695 68.868 0.093 0.000 1.191 20 T HN -0.371 nan 8.240 nan 0.000 0.508 21 P HA -0.161 nan 4.420 nan 0.000 0.215 21 P C 1.554 179.009 177.300 0.258 0.000 1.163 21 P CA 1.292 64.495 63.100 0.171 0.000 0.894 21 P CB 0.099 31.677 31.700 -0.205 0.000 0.791 22 E N -0.287 120.007 120.200 0.156 0.000 2.058 22 E HA -0.235 4.122 4.350 0.012 0.000 0.194 22 E C 2.071 178.774 176.600 0.172 0.000 0.997 22 E CA 1.206 57.706 56.400 0.167 0.000 0.801 22 E CB -0.760 29.002 29.700 0.102 0.000 0.746 22 E HN 0.493 nan 8.360 nan 0.000 0.450 23 E N -0.210 120.087 120.200 0.160 0.000 2.150 23 E HA -0.153 4.204 4.350 0.012 0.000 0.193 23 E C 1.923 178.617 176.600 0.156 0.000 0.985 23 E CA 0.377 56.855 56.400 0.130 0.000 0.814 23 E CB -0.112 29.664 29.700 0.127 0.000 0.752 23 E HN 0.125 nan 8.360 nan 0.000 0.466 24 F N 0.782 120.785 119.950 0.088 0.000 2.084 24 F HA -0.175 4.359 4.527 0.013 0.000 0.296 24 F C 2.105 177.944 175.800 0.066 0.000 1.111 24 F CA 1.759 59.810 58.000 0.086 0.000 1.224 24 F CB -0.587 38.497 39.000 0.139 0.000 0.991 24 F HN 0.207 nan 8.300 nan 0.000 0.471 25 W N 1.291 122.584 121.300 -0.011 0.000 2.363 25 W HA -0.288 4.378 4.660 0.010 0.000 0.296 25 W C 2.115 178.507 176.519 -0.213 0.000 1.212 25 W CA 1.653 58.905 57.345 -0.154 0.000 1.260 25 W CB -0.721 28.692 29.460 -0.078 0.000 1.131 25 W HN 0.218 nan 8.180 nan 0.000 0.530 26 N N 0.471 119.012 118.700 -0.265 0.000 2.069 26 N HA -0.198 4.549 4.740 0.012 0.000 0.191 26 N C 1.774 177.070 175.510 -0.358 0.000 1.031 26 N CA 2.897 55.754 53.050 -0.321 0.000 0.852 26 N CB -0.743 37.670 38.487 -0.122 0.000 1.018 26 N HN -0.102 nan 8.380 nan 0.000 0.423 27 S N -0.120 115.412 115.700 -0.280 0.000 2.368 27 S HA -0.040 4.437 4.470 0.012 0.000 0.225 27 S C 1.911 176.287 174.600 -0.374 0.000 1.030 27 S CA 1.019 59.086 58.200 -0.221 0.000 0.999 27 S CB -0.327 62.781 63.200 -0.153 0.000 0.844 27 S HN 0.317 nan 8.310 nan 0.000 0.459 28 L N 0.963 121.758 121.223 -0.715 0.000 2.044 28 L HA -0.059 4.288 4.340 0.012 0.000 0.205 28 L C 2.823 179.249 176.870 -0.740 0.000 1.075 28 L CA 1.137 55.399 54.840 -0.962 0.000 0.747 28 L CB -0.719 40.775 42.059 -0.941 0.000 0.903 28 L HN 0.307 nan 8.230 nan 0.000 0.435 29 A N 0.137 122.325 122.820 -1.054 0.000 1.908 29 A HA -0.228 4.099 4.320 0.012 0.000 0.218 29 A C 2.352 179.663 177.584 -0.456 0.000 1.181 29 A CA 2.468 53.968 52.037 -0.894 0.000 0.627 29 A CB -0.922 17.371 19.000 -1.177 0.000 0.818 29 A HN 0.532 nan 8.150 nan 0.000 0.445 30 T N -4.958 109.394 114.554 -0.335 0.000 3.065 30 T HA 0.414 4.771 4.350 0.012 0.000 0.252 30 T C 1.250 175.942 174.700 -0.014 0.000 1.099 30 T CA 1.084 63.088 62.100 -0.160 0.000 1.063 30 T CB 0.179 68.960 68.868 -0.145 0.000 0.948 30 T HN 1.809 nan 8.240 nan 0.000 0.506 31 G N 1.613 110.479 108.800 0.109 0.000 2.203 31 G HA2 -0.216 3.751 3.960 0.012 0.000 0.231 31 G HA3 -0.216 3.751 3.960 0.012 0.000 0.231 31 G C -0.230 174.782 174.900 0.188 0.000 1.058 31 G CA -0.039 45.233 45.100 0.286 0.000 0.781 31 G HN 0.765 nan 8.290 nan 0.000 0.496 32 K N 1.010 121.544 120.400 0.224 0.000 2.267 32 K HA 0.570 4.897 4.320 0.012 0.000 0.282 32 K C 1.411 178.126 176.600 0.191 0.000 1.078 32 K CA -0.874 55.481 56.287 0.114 0.000 0.903 32 K CB 0.254 32.788 32.500 0.058 0.000 1.111 32 K HN 0.550 nan 8.250 nan 0.000 0.475 33 I N 0.229 120.798 120.570 -0.001 0.000 3.021 33 I HA 0.428 4.604 4.170 0.012 0.000 0.303 33 I C 0.699 176.839 176.117 0.038 0.000 1.044 33 I CA -0.389 60.884 61.300 -0.044 0.000 1.266 33 I CB 1.377 39.253 38.000 -0.206 0.000 1.447 33 I HN 0.622 nan 8.210 nan 0.000 0.593 34 G N 3.784 112.616 108.800 0.053 0.000 3.596 34 G HA2 0.301 4.268 3.960 0.012 0.000 0.274 34 G HA3 0.301 4.268 3.960 0.012 0.000 0.274 34 G C 0.313 175.228 174.900 0.025 0.000 1.007 34 G CA -0.107 45.024 45.100 0.052 0.000 0.825 34 G HN 0.389 nan 8.290 nan 0.000 0.508 35 I N 2.013 122.584 120.570 0.001 0.000 2.441 35 I HA 0.551 4.728 4.170 0.012 0.000 0.287 35 I C 0.802 176.906 176.117 -0.022 0.000 1.049 35 I CA -0.167 61.126 61.300 -0.011 0.000 1.381 35 I CB 0.476 38.462 38.000 -0.024 0.000 1.409 35 I HN 0.075 nan 8.210 nan 0.000 0.523 36 G N 3.639 112.421 108.800 -0.030 0.000 2.663 36 G HA2 0.571 4.538 3.960 0.012 0.000 0.299 36 G HA3 0.571 4.538 3.960 0.012 0.000 0.299 36 G C -0.482 174.382 174.900 -0.059 0.000 1.372 36 G CA -0.586 44.494 45.100 -0.035 0.000 0.781 36 G HN 0.759 nan 8.290 nan 0.000 0.491 37 G N -0.835 107.932 108.800 -0.055 0.000 2.484 37 G HA2 0.409 4.376 3.960 0.012 0.000 0.235 37 G HA3 0.409 4.376 3.960 0.012 0.000 0.235 37 G C 0.299 175.114 174.900 -0.141 0.000 1.282 37 G CA -0.322 44.725 45.100 -0.088 0.000 0.857 37 G HN 0.616 nan 8.290 nan 0.000 0.571 38 I N 1.307 121.684 120.570 -0.321 0.000 2.618 38 I HA 0.077 4.254 4.170 0.012 0.000 0.284 38 I C 1.648 177.663 176.117 -0.169 0.000 1.146 38 I CA 0.407 61.481 61.300 -0.376 0.000 1.425 38 I CB 1.198 38.733 38.000 -0.775 0.000 1.383 38 I HN 0.697 nan 8.210 nan 0.000 0.562 39 T N 0.790 115.273 114.554 -0.119 0.000 2.975 39 T HA 0.157 4.514 4.350 0.012 0.000 0.261 39 T C 1.284 175.962 174.700 -0.036 0.000 0.984 39 T CA -0.350 61.724 62.100 -0.043 0.000 0.911 39 T CB 0.137 69.000 68.868 -0.009 0.000 1.127 39 T HN 0.474 nan 8.240 nan 0.000 0.514 40 K N 0.784 121.152 120.400 -0.054 0.000 2.288 40 K HA 0.239 4.566 4.320 0.012 0.000 0.201 40 K C 0.072 176.792 176.600 0.199 0.000 1.048 40 K CA 0.707 57.043 56.287 0.081 0.000 0.956 40 K CB -0.016 32.582 32.500 0.164 0.000 0.746 40 K HN 0.667 nan 8.250 nan 0.000 0.461 41 F N -1.975 117.990 119.950 0.025 0.000 2.745 41 F HA 0.330 4.864 4.527 0.012 0.000 0.316 41 F C -1.282 174.541 175.800 0.038 0.000 1.155 41 F CA -1.941 56.068 58.000 0.015 0.000 0.937 41 F CB 0.637 39.625 39.000 -0.020 0.000 1.361 41 F HN -0.327 nan 8.300 nan 0.000 0.472 42 D N 0.537 121.074 120.400 0.230 0.000 2.339 42 D HA 0.173 4.820 4.640 0.012 0.000 0.256 42 D C 0.162 176.547 176.300 0.142 0.000 1.214 42 D CA 0.139 54.182 54.000 0.072 0.000 0.877 42 D CB 0.338 41.199 40.800 0.102 0.000 1.111 42 D HN 0.736 nan 8.370 nan 0.000 0.478 43 H N 0.286 119.343 119.070 -0.021 0.000 2.528 43 H HA 0.248 4.811 4.556 0.012 0.000 0.282 43 H C 1.328 176.874 175.328 0.363 0.000 1.097 43 H CA 0.138 56.194 56.048 0.013 0.000 1.121 43 H CB 0.006 29.551 29.762 -0.361 0.000 1.590 43 H HN 0.200 nan 8.280 nan 0.000 0.553 44 S N 0.003 115.783 115.700 0.134 0.000 2.400 44 S HA -0.199 4.278 4.470 0.012 0.000 0.232 44 S C 1.065 175.839 174.600 0.290 0.000 1.025 44 S CA 1.322 59.619 58.200 0.162 0.000 0.993 44 S CB -0.099 63.117 63.200 0.027 0.000 0.808 44 S HN 0.423 nan 8.310 nan 0.000 0.478 45 D N 0.323 120.922 120.400 0.331 0.000 2.340 45 D HA 0.295 4.942 4.640 0.012 0.000 0.220 45 D C -0.264 176.118 176.300 0.135 0.000 1.039 45 D CA 0.091 54.206 54.000 0.191 0.000 0.866 45 D CB -0.127 40.722 40.800 0.082 0.000 0.913 45 D HN 0.341 nan 8.370 nan 0.000 0.523 46 F N 0.927 120.960 119.950 0.138 0.000 2.380 46 F HA 0.182 4.716 4.527 0.010 0.000 0.321 46 F C 1.675 177.437 175.800 -0.064 0.000 1.103 46 F CA -0.714 57.306 58.000 0.032 0.000 1.067 46 F CB 0.900 39.916 39.000 0.027 0.000 1.265 46 F HN -0.290 nan 8.300 nan 0.000 0.517 47 D N 0.120 120.553 120.400 0.056 0.000 2.346 47 D HA 0.069 4.716 4.640 0.012 0.000 0.206 47 D C 0.007 176.203 176.300 -0.173 0.000 1.001 47 D CA 0.769 54.770 54.000 0.002 0.000 0.871 47 D CB 0.370 41.186 40.800 0.026 0.000 0.943 47 D HN -0.004 nan 8.370 nan 0.000 0.518 48 V N 1.594 121.342 119.914 -0.277 0.000 2.427 48 V HA 0.181 4.308 4.120 0.012 0.000 0.286 48 V C 0.578 176.284 176.094 -0.646 0.000 1.034 48 V CA -0.456 61.664 62.300 -0.300 0.000 0.893 48 V CB 1.836 33.580 31.823 -0.133 0.000 0.982 48 V HN 0.193 nan 8.190 nan 0.000 0.452 49 H N 2.143 121.145 119.070 -0.114 0.000 3.233 49 H HA 0.352 4.915 4.556 0.013 0.000 0.263 49 H C -0.230 174.872 175.328 -0.376 0.000 1.168 49 H CA -0.264 55.598 56.048 -0.309 0.000 1.159 49 H CB 0.877 30.592 29.762 -0.079 0.000 1.593 49 H HN 0.506 nan 8.280 nan 0.000 0.580 50 N N 0.893 119.480 118.700 -0.188 0.000 2.292 50 N HA 0.663 5.410 4.740 0.012 0.000 0.303 50 N C -0.556 174.863 175.510 -0.152 0.000 1.140 50 N CA -0.268 52.690 53.050 -0.152 0.000 0.788 50 N CB 2.894 41.334 38.487 -0.078 0.000 1.361 50 N HN 0.227 nan 8.380 nan 0.000 0.489 51 A N -0.309 122.443 122.820 -0.112 0.000 2.586 51 A HA 0.782 5.109 4.320 0.012 0.000 0.290 51 A C -1.620 175.949 177.584 -0.024 0.000 1.086 51 A CA -0.667 51.332 52.037 -0.062 0.000 0.665 51 A CB 0.817 19.774 19.000 -0.072 0.000 1.279 51 A HN 0.585 nan 8.150 nan 0.000 0.423 52 A N 1.082 123.911 122.820 0.015 0.000 2.582 52 A HA 0.599 4.926 4.320 0.012 0.000 0.336 52 A C -0.131 177.472 177.584 0.032 0.000 1.445 52 A CA -0.255 51.801 52.037 0.031 0.000 0.997 52 A CB -0.388 18.649 19.000 0.061 0.000 1.148 52 A HN 0.642 nan 8.150 nan 0.000 0.514 53 E N 1.452 121.663 120.200 0.018 0.000 2.319 53 E HA 0.357 4.714 4.350 0.012 0.000 0.268 53 E C -0.742 175.869 176.600 0.017 0.000 1.050 53 E CA -0.486 55.926 56.400 0.021 0.000 0.878 53 E CB 1.598 31.307 29.700 0.015 0.000 1.066 53 E HN 0.625 nan 8.360 nan 0.000 0.406 54 I N 2.706 123.274 120.570 -0.002 0.000 2.294 54 I HA 0.002 4.178 4.170 0.012 0.000 0.295 54 I C 0.850 176.994 176.117 0.046 0.000 1.098 54 I CA 0.371 61.665 61.300 -0.010 0.000 1.277 54 I CB 0.328 38.247 38.000 -0.135 0.000 1.434 54 I HN 0.440 nan 8.210 nan 0.000 0.498 55 Q N 3.307 123.139 119.800 0.053 0.000 2.282 55 Q HA 0.017 4.364 4.340 0.012 0.000 0.206 55 Q C -0.303 175.741 176.000 0.073 0.000 0.878 55 Q CA 0.170 56.009 55.803 0.060 0.000 0.944 55 Q CB 0.424 29.186 28.738 0.039 0.000 1.100 55 Q HN 0.711 nan 8.270 nan 0.000 0.509 56 D N -1.090 119.362 120.400 0.086 0.000 2.837 56 D HA -0.004 4.643 4.640 0.012 0.000 0.340 56 D C -0.506 175.853 176.300 0.099 0.000 1.451 56 D CA -0.640 53.408 54.000 0.080 0.000 0.798 56 D CB -0.710 40.119 40.800 0.048 0.000 1.169 56 D HN -0.075 nan 8.370 nan 0.000 0.449 57 F N 2.823 122.773 119.950 0.000 0.000 2.593 57 F HA 0.223 4.758 4.527 0.014 0.000 0.393 57 F C -1.782 174.029 175.800 0.018 0.000 1.037 57 F CA -2.043 55.944 58.000 -0.021 0.000 1.195 57 F CB 0.675 39.732 39.000 0.095 0.000 1.034 57 F HN -0.136 nan 8.300 nan 0.000 0.552 58 P HA 0.019 nan 4.420 nan 0.000 0.231 58 P C 0.733 177.687 177.300 -0.578 0.000 1.756 58 P CA 0.252 63.060 63.100 -0.487 0.000 0.990 58 P CB -0.594 30.889 31.700 -0.362 0.000 1.973 59 F N 1.932 121.570 119.950 -0.520 0.000 2.120 59 F HA -0.238 4.295 4.527 0.010 0.000 0.300 59 F C 1.409 177.220 175.800 0.018 0.000 1.095 59 F CA 1.815 59.758 58.000 -0.096 0.000 1.249 59 F CB -0.008 39.101 39.000 0.182 0.000 0.995 59 F HN 0.038 nan 8.300 nan 0.000 0.480 60 D N 0.020 120.444 120.400 0.041 0.000 2.312 60 D HA -0.125 4.522 4.640 0.012 0.000 0.211 60 D C 2.063 178.230 176.300 -0.223 0.000 0.964 60 D CA 0.569 54.548 54.000 -0.035 0.000 0.877 60 D CB -0.336 40.488 40.800 0.039 0.000 0.924 60 D HN 0.367 nan 8.370 nan 0.000 0.515 61 K N -0.386 119.801 120.400 -0.356 0.000 2.063 61 K HA -0.171 4.156 4.320 0.012 0.000 0.208 61 K C 0.983 177.071 176.600 -0.853 0.000 1.048 61 K CA 1.377 57.288 56.287 -0.626 0.000 0.928 61 K CB 0.089 32.138 32.500 -0.752 0.000 0.713 61 K HN 0.269 nan 8.250 nan 0.000 0.442 62 Y N -2.544 117.447 120.300 -0.515 0.000 2.425 62 Y HA 0.236 4.793 4.550 0.013 0.000 0.261 62 Y C 0.067 175.527 175.900 -0.733 0.000 1.084 62 Y CA -1.102 56.583 58.100 -0.691 0.000 1.248 62 Y CB 0.712 38.610 38.460 -0.937 0.000 1.270 62 Y HN -0.166 nan 8.280 nan 0.000 0.524 63 F N 0.294 120.110 119.950 -0.223 0.000 2.541 63 F HA 0.602 5.136 4.527 0.011 0.000 0.331 63 F C 0.230 175.864 175.800 -0.277 0.000 1.057 63 F CA -1.592 56.183 58.000 -0.375 0.000 0.975 63 F CB 1.315 39.779 39.000 -0.892 0.000 1.246 63 F HN -0.351 nan 8.300 nan 0.000 0.484 64 V N -0.988 119.010 119.914 0.140 0.000 3.204 64 V HA 0.474 4.601 4.120 0.012 0.000 0.316 64 V C 0.759 177.101 176.094 0.414 0.000 1.160 64 V CA -1.012 61.424 62.300 0.227 0.000 1.044 64 V CB 1.723 33.642 31.823 0.160 0.000 1.136 64 V HN 0.857 nan 8.190 nan 0.000 0.455 65 K N -0.004 120.602 120.400 0.343 0.000 2.152 65 K HA -0.128 4.199 4.320 0.012 0.000 0.206 65 K C 1.918 178.672 176.600 0.257 0.000 1.048 65 K CA 1.973 58.447 56.287 0.311 0.000 0.933 65 K CB -0.158 32.445 32.500 0.171 0.000 0.721 65 K HN 0.747 nan 8.250 nan 0.000 0.447 66 K N 0.538 121.061 120.400 0.205 0.000 2.097 66 K HA -0.135 4.192 4.320 0.012 0.000 0.206 66 K C 1.596 178.299 176.600 0.171 0.000 1.049 66 K CA 1.591 57.963 56.287 0.141 0.000 0.933 66 K CB -0.057 32.502 32.500 0.099 0.000 0.717 66 K HN 0.236 nan 8.250 nan 0.000 0.442 67 D N 0.192 120.764 120.400 0.286 0.000 2.265 67 D HA -0.147 4.500 4.640 0.012 0.000 0.208 67 D C 1.912 178.430 176.300 0.364 0.000 0.977 67 D CA 1.604 55.815 54.000 0.352 0.000 0.871 67 D CB -0.266 40.765 40.800 0.384 0.000 0.925 67 D HN 0.373 nan 8.370 nan 0.000 0.485 68 T N -1.773 113.008 114.554 0.377 0.000 2.962 68 T HA -0.085 4.272 4.350 0.012 0.000 0.270 68 T C 1.506 176.261 174.700 0.092 0.000 1.088 68 T CA 1.095 63.312 62.100 0.196 0.000 1.127 68 T CB -0.248 68.614 68.868 -0.010 0.000 0.883 68 T HN 0.156 nan 8.240 nan 0.000 0.493 69 N N -0.110 118.630 118.700 0.068 0.000 2.388 69 N HA 0.196 4.943 4.740 0.012 0.000 0.176 69 N C 2.158 177.629 175.510 -0.066 0.000 1.062 69 N CA -0.061 52.991 53.050 0.003 0.000 0.895 69 N CB 0.201 38.687 38.487 -0.001 0.000 1.018 69 N HN 0.320 nan 8.380 nan 0.000 0.456 70 R N -0.149 120.264 120.500 -0.145 0.000 2.153 70 R HA 0.102 4.449 4.340 0.012 0.000 0.218 70 R C -0.265 175.692 176.300 -0.573 0.000 1.072 70 R CA 0.784 56.623 56.100 -0.435 0.000 0.990 70 R CB 0.178 30.019 30.300 -0.764 0.000 0.889 70 R HN 0.069 nan 8.270 nan 0.000 0.452 71 F N 0.187 120.112 119.950 -0.041 0.000 2.551 71 F HA 0.223 4.755 4.527 0.008 0.000 0.316 71 F C 0.237 175.989 175.800 -0.080 0.000 1.089 71 F CA -1.334 56.614 58.000 -0.086 0.000 0.915 71 F CB 1.497 40.397 39.000 -0.167 0.000 1.186 71 F HN -0.155 nan 8.300 nan 0.000 0.456 72 D N 1.572 122.050 120.400 0.130 0.000 2.329 72 D HA 0.038 4.685 4.640 0.012 0.000 0.246 72 D C 0.571 176.831 176.300 -0.068 0.000 1.111 72 D CA -0.151 53.888 54.000 0.065 0.000 0.941 72 D CB 1.031 41.936 40.800 0.175 0.000 1.169 72 D HN 0.495 nan 8.370 nan 0.000 0.441 73 N N 1.210 119.799 118.700 -0.184 0.000 2.192 73 N HA -0.257 4.490 4.740 0.012 0.000 0.188 73 N C 1.618 176.674 175.510 -0.756 0.000 1.013 73 N CA 1.155 53.864 53.050 -0.569 0.000 0.863 73 N CB -0.677 37.425 38.487 -0.640 0.000 0.990 73 N HN 0.604 nan 8.380 nan 0.000 0.430 74 Y N 0.647 120.692 120.300 -0.424 0.000 2.165 74 Y HA -0.105 4.445 4.550 0.000 0.000 0.286 74 Y C 2.228 178.030 175.900 -0.162 0.000 1.155 74 Y CA 1.602 59.552 58.100 -0.250 0.000 1.164 74 Y CB -0.589 37.816 38.460 -0.091 0.000 0.978 74 Y HN -0.086 nan 8.280 nan 0.000 0.513 75 S N 0.932 116.185 115.700 -0.745 0.000 2.377 75 S HA -0.033 4.444 4.470 0.012 0.000 0.223 75 S C 1.953 176.317 174.600 -0.393 0.000 1.030 75 S CA 1.118 58.952 58.200 -0.610 0.000 0.970 75 S CB -0.494 62.468 63.200 -0.397 0.000 0.830 75 S HN 0.498 nan 8.310 nan 0.000 0.473 76 L N 0.218 121.200 121.223 -0.403 0.000 2.043 76 L HA -0.202 4.145 4.340 0.012 0.000 0.212 76 L C 2.180 179.146 176.870 0.160 0.000 1.075 76 L CA 1.664 56.315 54.840 -0.316 0.000 0.752 76 L CB -0.786 41.076 42.059 -0.330 0.000 0.891 76 L HN 0.444 nan 8.230 nan 0.000 0.432 77 Y N -0.513 119.760 120.300 -0.046 0.000 2.200 77 Y HA -0.223 4.333 4.550 0.009 0.000 0.290 77 Y C 2.733 178.753 175.900 0.200 0.000 1.137 77 Y CA 0.193 58.342 58.100 0.082 0.000 1.163 77 Y CB -0.315 38.121 38.460 -0.041 0.000 0.988 77 Y HN 0.192 nan 8.280 nan 0.000 0.518 78 A N 0.550 123.495 122.820 0.209 0.000 1.898 78 A HA -0.147 4.180 4.320 0.012 0.000 0.216 78 A C 2.182 179.872 177.584 0.176 0.000 1.181 78 A CA 1.282 53.408 52.037 0.147 0.000 0.620 78 A CB -1.030 17.982 19.000 0.021 0.000 0.819 78 A HN 0.440 nan 8.150 nan 0.000 0.442 79 L N -2.113 119.206 121.223 0.159 0.000 2.017 79 L HA -0.214 4.133 4.340 0.012 0.000 0.208 79 L C 2.593 179.634 176.870 0.285 0.000 1.073 79 L CA 1.989 56.943 54.840 0.189 0.000 0.745 79 L CB -0.724 41.400 42.059 0.107 0.000 0.894 79 L HN 0.606 nan 8.230 nan 0.000 0.432 80 Y N 0.712 121.241 120.300 0.381 0.000 2.097 80 Y HA -0.343 4.212 4.550 0.009 0.000 0.282 80 Y C 2.497 178.521 175.900 0.208 0.000 1.152 80 Y CA 1.681 59.986 58.100 0.341 0.000 1.136 80 Y CB -0.327 38.480 38.460 0.579 0.000 0.975 80 Y HN 0.110 nan 8.280 nan 0.000 0.498 81 A N 0.370 123.393 122.820 0.340 0.000 1.972 81 A HA -0.109 4.218 4.320 0.012 0.000 0.219 81 A C 2.351 179.946 177.584 0.019 0.000 1.169 81 A CA 1.820 53.951 52.037 0.157 0.000 0.635 81 A CB -1.432 17.698 19.000 0.216 0.000 0.810 81 A HN 0.650 nan 8.150 nan 0.000 0.446 82 A N -1.130 121.721 122.820 0.052 0.000 1.929 82 A HA -0.094 4.233 4.320 0.012 0.000 0.216 82 A C 2.134 179.655 177.584 -0.105 0.000 1.176 82 A CA 1.887 53.918 52.037 -0.010 0.000 0.628 82 A CB -0.420 18.647 19.000 0.112 0.000 0.816 82 A HN 0.503 nan 8.150 nan 0.000 0.444 83 Q N 0.092 119.871 119.800 -0.036 0.000 2.079 83 Q HA -0.150 4.197 4.340 0.012 0.000 0.200 83 Q C 1.883 177.737 176.000 -0.243 0.000 0.974 83 Q CA 1.877 57.589 55.803 -0.152 0.000 0.840 83 Q CB -0.255 28.061 28.738 -0.704 0.000 0.898 83 Q HN 0.617 nan 8.270 nan 0.000 0.430 84 E N -0.137 119.893 120.200 -0.283 0.000 2.118 84 E HA -0.193 4.164 4.350 0.012 0.000 0.195 84 E C 1.804 178.317 176.600 -0.145 0.000 0.992 84 E CA 1.233 57.502 56.400 -0.218 0.000 0.804 84 E CB -0.338 29.185 29.700 -0.295 0.000 0.741 84 E HN 0.482 nan 8.360 nan 0.000 0.458 85 A N 0.955 123.695 122.820 -0.132 0.000 1.898 85 A HA -0.111 4.216 4.320 0.012 0.000 0.216 85 A C 2.627 180.143 177.584 -0.114 0.000 1.181 85 A CA 1.237 53.219 52.037 -0.092 0.000 0.620 85 A CB -0.626 18.339 19.000 -0.059 0.000 0.819 85 A HN 0.124 nan 8.150 nan 0.000 0.442 86 V N 1.148 120.945 119.914 -0.195 0.000 2.287 86 V HA -0.290 3.837 4.120 0.012 0.000 0.248 86 V C 2.335 178.352 176.094 -0.130 0.000 1.053 86 V CA 2.254 64.424 62.300 -0.217 0.000 1.027 86 V CB -1.044 30.578 31.823 -0.334 0.000 0.646 86 V HN 0.561 nan 8.190 nan 0.000 0.447 87 N N -0.218 118.427 118.700 -0.093 0.000 2.069 87 N HA -0.206 4.541 4.740 0.012 0.000 0.191 87 N C 1.861 177.343 175.510 -0.047 0.000 1.031 87 N CA 1.891 54.909 53.050 -0.054 0.000 0.852 87 N CB -0.688 37.784 38.487 -0.026 0.000 1.018 87 N HN 0.650 nan 8.380 nan 0.000 0.423 88 H N 0.382 119.355 119.070 -0.161 0.000 2.387 88 H HA 0.116 4.679 4.556 0.011 0.000 0.299 88 H C 1.479 176.704 175.328 -0.173 0.000 1.090 88 H CA 1.718 57.650 56.048 -0.193 0.000 1.332 88 H CB -0.238 29.343 29.762 -0.302 0.000 1.386 88 H HN 0.246 nan 8.280 nan 0.000 0.516 89 A N -0.438 122.261 122.820 -0.202 0.000 2.208 89 A HA 0.022 4.349 4.320 0.012 0.000 0.209 89 A C 0.723 178.193 177.584 -0.190 0.000 1.161 89 A CA 0.470 52.370 52.037 -0.229 0.000 0.782 89 A CB -0.094 18.807 19.000 -0.165 0.000 0.816 89 A HN 0.631 nan 8.150 nan 0.000 0.477 90 N N -1.221 117.385 118.700 -0.157 0.000 2.727 90 N HA -0.169 4.578 4.740 0.012 0.000 0.249 90 N C -0.508 174.931 175.510 -0.119 0.000 1.048 90 N CA 0.828 53.805 53.050 -0.122 0.000 0.714 90 N CB -1.191 37.223 38.487 -0.121 0.000 0.959 90 N HN 0.475 nan 8.380 nan 0.000 0.544 91 L N 1.131 122.277 121.223 -0.128 0.000 2.276 91 L HA 0.350 4.697 4.340 0.012 0.000 0.286 91 L C 0.148 176.948 176.870 -0.116 0.000 1.061 91 L CA -0.294 54.461 54.840 -0.142 0.000 0.807 91 L CB 1.108 43.053 42.059 -0.190 0.000 1.177 91 L HN 0.044 nan 8.230 nan 0.000 0.429 92 D N 3.612 123.949 120.400 -0.105 0.000 2.454 92 D HA 0.157 4.804 4.640 0.012 0.000 0.225 92 D C 0.884 177.135 176.300 -0.082 0.000 1.081 92 D CA -0.353 53.605 54.000 -0.068 0.000 0.864 92 D CB 1.202 41.969 40.800 -0.054 0.000 1.040 92 D HN 0.354 nan 8.370 nan 0.000 0.517 93 V N 3.452 123.331 119.914 -0.057 0.000 2.453 93 V HA -0.218 3.909 4.120 0.012 0.000 0.252 93 V C 2.046 178.142 176.094 0.005 0.000 1.068 93 V CA 1.650 63.927 62.300 -0.037 0.000 1.070 93 V CB -0.409 31.499 31.823 0.142 0.000 0.664 93 V HN 0.527 nan 8.190 nan 0.000 0.461 94 E N 0.216 120.424 120.200 0.013 0.000 2.110 94 E HA -0.119 4.238 4.350 0.012 0.000 0.193 94 E C 2.013 178.617 176.600 0.006 0.000 0.988 94 E CA 1.384 57.795 56.400 0.018 0.000 0.804 94 E CB -0.382 29.325 29.700 0.012 0.000 0.745 94 E HN 0.592 nan 8.360 nan 0.000 0.458 95 A N -0.285 122.527 122.820 -0.014 0.000 2.275 95 A HA 0.200 4.527 4.320 0.012 0.000 0.212 95 A C 0.461 178.041 177.584 -0.006 0.000 1.201 95 A CA -0.138 51.891 52.037 -0.012 0.000 0.843 95 A CB -0.140 18.846 19.000 -0.024 0.000 0.873 95 A HN 0.098 nan 8.150 nan 0.000 0.492 96 L N 0.134 121.343 121.223 -0.023 0.000 2.399 96 L HA 0.208 4.555 4.340 0.012 0.000 0.266 96 L C 0.433 177.313 176.870 0.017 0.000 1.114 96 L CA -0.840 53.985 54.840 -0.026 0.000 0.804 96 L CB 0.429 42.392 42.059 -0.160 0.000 1.146 96 L HN 0.199 nan 8.230 nan 0.000 0.451 97 N N 1.541 120.255 118.700 0.024 0.000 2.400 97 N HA 0.003 4.750 4.740 0.012 0.000 0.278 97 N C 0.837 176.393 175.510 0.078 0.000 1.247 97 N CA 0.341 53.415 53.050 0.040 0.000 0.970 97 N CB 0.424 38.929 38.487 0.030 0.000 1.312 97 N HN 0.432 nan 8.380 nan 0.000 0.488 98 R N 1.605 122.171 120.500 0.110 0.000 2.241 98 R HA -0.043 4.304 4.340 0.012 0.000 0.224 98 R C 0.458 176.846 176.300 0.147 0.000 1.101 98 R CA 0.930 57.144 56.100 0.190 0.000 0.995 98 R CB 0.270 30.667 30.300 0.162 0.000 0.870 98 R HN 0.524 nan 8.270 nan 0.000 0.463 99 D N -0.049 120.407 120.400 0.094 0.000 2.317 99 D HA -0.041 4.606 4.640 0.012 0.000 0.211 99 D C 1.144 177.488 176.300 0.073 0.000 0.966 99 D CA 0.743 54.784 54.000 0.069 0.000 0.876 99 D CB 0.231 41.061 40.800 0.051 0.000 0.927 99 D HN 0.095 nan 8.370 nan 0.000 0.519 100 R N 0.097 120.648 120.500 0.085 0.000 2.468 100 R HA 0.115 4.462 4.340 0.012 0.000 0.280 100 R C -0.110 176.262 176.300 0.121 0.000 0.963 100 R CA -0.375 55.767 56.100 0.070 0.000 1.083 100 R CB 0.175 30.486 30.300 0.017 0.000 1.200 100 R HN 0.027 nan 8.270 nan 0.000 0.541 101 F N 1.033 120.959 119.950 -0.039 0.000 2.402 101 F HA 0.654 5.192 4.527 0.018 0.000 0.355 101 F C -0.085 175.707 175.800 -0.013 0.000 1.123 101 F CA -1.750 56.223 58.000 -0.045 0.000 1.021 101 F CB 1.123 40.102 39.000 -0.036 0.000 1.160 101 F HN -0.006 nan 8.300 nan 0.000 0.451 102 G N 4.022 112.784 108.800 -0.064 0.000 2.600 102 G HA2 0.652 4.619 3.960 0.012 0.000 0.303 102 G HA3 0.652 4.619 3.960 0.012 0.000 0.303 102 G C -2.065 172.692 174.900 -0.239 0.000 1.253 102 G CA -0.880 44.101 45.100 -0.198 0.000 0.974 102 G HN 0.518 nan 8.290 nan 0.000 0.483 103 V N 0.689 120.498 119.914 -0.176 0.000 2.577 103 V HA 0.485 4.612 4.120 0.012 0.000 0.303 103 V C -0.631 175.438 176.094 -0.042 0.000 1.042 103 V CA -0.474 61.760 62.300 -0.110 0.000 0.872 103 V CB 1.622 33.371 31.823 -0.124 0.000 0.998 103 V HN 0.601 nan 8.190 nan 0.000 0.423 104 I N 5.020 125.584 120.570 -0.010 0.000 2.439 104 I HA 0.488 4.665 4.170 0.012 0.000 0.285 104 I C -0.889 175.242 176.117 0.024 0.000 1.021 104 I CA -0.769 60.535 61.300 0.007 0.000 1.091 104 I CB 2.123 40.130 38.000 0.011 0.000 1.242 104 I HN 0.262 nan 8.210 nan 0.000 0.439 105 V N 5.933 125.869 119.914 0.036 0.000 2.326 105 V HA 0.503 4.630 4.120 0.012 0.000 0.281 105 V C 0.581 176.721 176.094 0.077 0.000 1.015 105 V CA -0.597 61.737 62.300 0.057 0.000 0.823 105 V CB 1.336 33.193 31.823 0.057 0.000 1.009 105 V HN 0.820 nan 8.190 nan 0.000 0.436 106 A N 3.803 126.666 122.820 0.071 0.000 2.407 106 A HA 0.762 5.089 4.320 0.012 0.000 0.248 106 A C 0.304 177.952 177.584 0.106 0.000 1.082 106 A CA 0.010 52.090 52.037 0.071 0.000 0.785 106 A CB 0.910 19.940 19.000 0.050 0.000 1.020 106 A HN 0.890 nan 8.150 nan 0.000 0.489 107 S N -0.011 115.744 115.700 0.092 0.000 2.543 107 S HA 0.528 5.005 4.470 0.012 0.000 0.273 107 S C 0.910 175.528 174.600 0.030 0.000 1.152 107 S CA 0.064 58.319 58.200 0.093 0.000 0.910 107 S CB 1.175 64.467 63.200 0.153 0.000 1.105 107 S HN 1.388 nan 8.310 nan 0.000 0.465 108 G N 2.568 111.381 108.800 0.021 0.000 2.404 108 G HA2 0.067 4.034 3.960 0.012 0.000 0.215 108 G HA3 0.067 4.034 3.960 0.012 0.000 0.215 108 G C 0.884 175.777 174.900 -0.011 0.000 1.174 108 G CA 1.123 46.225 45.100 0.004 0.000 0.780 108 G HN 0.750 nan 8.290 nan 0.000 0.537 109 I N -0.692 119.856 120.570 -0.037 0.000 4.655 109 I HA 0.300 4.477 4.170 0.012 0.000 0.333 109 I C 1.472 177.472 176.117 -0.195 0.000 1.312 109 I CA 0.170 61.432 61.300 -0.064 0.000 1.270 109 I CB 0.165 38.164 38.000 -0.001 0.000 1.318 109 I HN 0.360 nan 8.210 nan 0.000 0.456 110 G N 2.018 110.599 108.800 -0.365 0.000 2.552 110 G HA2 -0.267 3.700 3.960 0.012 0.000 0.265 110 G HA3 -0.267 3.700 3.960 0.012 0.000 0.265 110 G C 0.512 174.799 174.900 -1.022 0.000 1.234 110 G CA -0.163 44.345 45.100 -0.987 0.000 0.944 110 G HN 0.561 nan 8.290 nan 0.000 0.568 111 G N -0.749 107.496 108.800 -0.924 0.000 3.213 111 G HA2 0.474 4.441 3.960 0.012 0.000 0.263 111 G HA3 0.474 4.441 3.960 0.012 0.000 0.263 111 G C 1.074 175.890 174.900 -0.140 0.000 0.829 111 G CA 0.642 45.574 45.100 -0.280 0.000 1.983 111 G HN 0.954 nan 8.290 nan 0.000 0.616 112 I N 0.838 121.339 120.570 -0.115 0.000 2.394 112 I HA -0.017 4.160 4.170 0.012 0.000 0.251 112 I C 2.442 178.544 176.117 -0.026 0.000 1.136 112 I CA 1.134 62.406 61.300 -0.047 0.000 1.425 112 I CB 0.044 38.063 38.000 0.032 0.000 1.079 112 I HN 0.372 nan 8.210 nan 0.000 0.425 113 K N 0.206 120.601 120.400 -0.009 0.000 2.057 113 K HA -0.276 4.051 4.320 0.012 0.000 0.207 113 K C 2.138 178.725 176.600 -0.022 0.000 1.049 113 K CA 1.826 58.109 56.287 -0.007 0.000 0.931 113 K CB -0.133 32.372 32.500 0.008 0.000 0.714 113 K HN 0.294 nan 8.250 nan 0.000 0.440 114 E N 1.007 121.196 120.200 -0.018 0.000 2.051 114 E HA -0.160 4.197 4.350 0.012 0.000 0.192 114 E C 1.801 178.373 176.600 -0.046 0.000 0.991 114 E CA 1.461 57.849 56.400 -0.020 0.000 0.799 114 E CB -0.188 29.513 29.700 0.001 0.000 0.748 114 E HN 0.371 nan 8.360 nan 0.000 0.449 115 I N 0.722 121.251 120.570 -0.069 0.000 2.099 115 I HA -0.307 3.870 4.170 0.012 0.000 0.239 115 I C 2.641 178.679 176.117 -0.131 0.000 1.066 115 I CA 1.907 63.145 61.300 -0.103 0.000 1.324 115 I CB -0.463 37.458 38.000 -0.132 0.000 1.037 115 I HN 0.311 nan 8.210 nan 0.000 0.401 116 E N 1.071 121.177 120.200 -0.156 0.000 2.065 116 E HA -0.317 4.040 4.350 0.012 0.000 0.201 116 E C 1.732 178.271 176.600 -0.102 0.000 1.016 116 E CA 2.217 58.512 56.400 -0.174 0.000 0.818 116 E CB -0.027 29.598 29.700 -0.126 0.000 0.749 116 E HN 0.424 nan 8.360 nan 0.000 0.453 117 D N -0.005 120.358 120.400 -0.063 0.000 2.117 117 D HA -0.161 4.486 4.640 0.012 0.000 0.197 117 D C 2.056 178.337 176.300 -0.033 0.000 0.987 117 D CA 0.954 54.932 54.000 -0.036 0.000 0.829 117 D CB -0.252 40.536 40.800 -0.020 0.000 0.961 117 D HN 0.239 nan 8.370 nan 0.000 0.460 118 Q N 0.170 119.946 119.800 -0.041 0.000 2.245 118 Q HA 0.008 4.355 4.340 0.012 0.000 0.201 118 Q C 2.444 178.422 176.000 -0.035 0.000 0.955 118 Q CA 0.170 55.954 55.803 -0.033 0.000 0.870 118 Q CB -0.173 28.544 28.738 -0.034 0.000 0.945 118 Q HN 0.220 nan 8.270 nan 0.000 0.461 119 V N 1.141 121.018 119.914 -0.060 0.000 2.295 119 V HA -0.249 3.878 4.120 0.012 0.000 0.246 119 V C 2.351 178.430 176.094 -0.026 0.000 1.049 119 V CA 1.447 63.709 62.300 -0.063 0.000 1.024 119 V CB -0.542 31.207 31.823 -0.123 0.000 0.648 119 V HN 0.235 nan 8.190 nan 0.000 0.447 120 L N -0.368 120.838 121.223 -0.029 0.000 2.027 120 L HA -0.156 4.191 4.340 0.012 0.000 0.206 120 L C 2.713 179.622 176.870 0.066 0.000 1.074 120 L CA 1.921 56.768 54.840 0.011 0.000 0.745 120 L CB -0.673 41.383 42.059 -0.005 0.000 0.898 120 L HN 0.245 nan 8.230 nan 0.000 0.433 121 R N 0.322 120.839 120.500 0.029 0.000 2.139 121 R HA -0.236 4.111 4.340 0.012 0.000 0.243 121 R C 2.297 178.611 176.300 0.023 0.000 1.145 121 R CA 1.574 57.688 56.100 0.024 0.000 0.976 121 R CB -0.297 30.006 30.300 0.005 0.000 0.866 121 R HN 0.223 nan 8.270 nan 0.000 0.449 122 L N 0.975 122.212 121.223 0.024 0.000 1.994 122 L HA -0.229 4.118 4.340 0.012 0.000 0.208 122 L C 2.509 179.404 176.870 0.041 0.000 1.071 122 L CA 2.348 57.201 54.840 0.021 0.000 0.745 122 L CB -1.059 41.009 42.059 0.014 0.000 0.892 122 L HN 0.353 nan 8.230 nan 0.000 0.431 123 H N -0.390 118.663 119.070 -0.027 0.000 2.421 123 H HA -0.188 4.375 4.556 0.012 0.000 0.298 123 H C 1.881 177.199 175.328 -0.017 0.000 1.087 123 H CA 1.925 57.959 56.048 -0.023 0.000 1.330 123 H CB 0.163 29.910 29.762 -0.025 0.000 1.388 123 H HN 0.727 nan 8.280 nan 0.000 0.526 124 E N 0.258 120.401 120.200 -0.093 0.000 2.307 124 E HA -0.005 4.352 4.350 0.012 0.000 0.195 124 E C 1.180 177.721 176.600 -0.098 0.000 0.975 124 E CA 0.020 56.332 56.400 -0.146 0.000 0.878 124 E CB 0.440 30.156 29.700 0.027 0.000 0.845 124 E HN 0.399 nan 8.360 nan 0.000 0.488 125 K N -0.075 120.291 120.400 -0.057 0.000 2.481 125 K HA 0.253 4.580 4.320 0.012 0.000 0.210 125 K C 0.156 176.732 176.600 -0.040 0.000 1.161 125 K CA 0.375 56.636 56.287 -0.043 0.000 1.023 125 K CB 1.939 34.425 32.500 -0.022 0.000 0.971 125 K HN 0.188 nan 8.250 nan 0.000 0.577 126 G N 2.502 111.277 108.800 -0.042 0.000 2.746 126 G HA2 -0.166 3.801 3.960 0.012 0.000 0.685 126 G HA3 -0.166 3.801 3.960 0.012 0.000 0.685 126 G C -2.418 172.470 174.900 -0.021 0.000 1.350 126 G CA -0.760 44.319 45.100 -0.033 0.000 0.837 126 G HN -0.149 nan 8.290 nan 0.000 0.564 127 P HA -0.009 nan 4.420 nan 0.000 0.222 127 P C 1.349 178.640 177.300 -0.014 0.000 1.147 127 P CA 1.218 64.309 63.100 -0.015 0.000 0.790 127 P CB 0.044 31.736 31.700 -0.014 0.000 0.780 128 K N -0.723 119.668 120.400 -0.015 0.000 2.525 128 K HA 0.010 4.337 4.320 0.012 0.000 0.192 128 K C 1.660 178.252 176.600 -0.013 0.000 1.029 128 K CA 0.430 56.709 56.287 -0.014 0.000 1.029 128 K CB 0.052 32.544 32.500 -0.013 0.000 0.814 128 K HN -0.071 nan 8.250 nan 0.000 0.503 129 R N 0.171 120.663 120.500 -0.014 0.000 2.373 129 R HA 0.126 4.473 4.340 0.012 0.000 0.221 129 R C -0.188 176.104 176.300 -0.012 0.000 0.893 129 R CA -0.031 56.061 56.100 -0.013 0.000 1.049 129 R CB 0.504 30.796 30.300 -0.014 0.000 1.119 129 R HN -0.154 nan 8.270 nan 0.000 0.535 130 V N 2.712 122.618 119.914 -0.013 0.000 2.599 130 V HA -0.015 4.112 4.120 0.012 0.000 0.300 130 V C 0.465 176.550 176.094 -0.015 0.000 1.034 130 V CA 0.182 62.474 62.300 -0.014 0.000 1.115 130 V CB 0.552 32.365 31.823 -0.016 0.000 0.934 130 V HN 0.163 nan 8.190 nan 0.000 0.485 131 K N 6.528 126.918 120.400 -0.016 0.000 2.401 131 K HA 0.148 4.475 4.320 0.012 0.000 0.278 131 K C -1.554 175.033 176.600 -0.020 0.000 1.018 131 K CA -1.155 55.121 56.287 -0.018 0.000 0.981 131 K CB 0.523 33.011 32.500 -0.019 0.000 0.933 131 K HN 0.390 nan 8.250 nan 0.000 0.477 132 P HA -0.170 nan 4.420 nan 0.000 0.217 132 P C 0.553 177.837 177.300 -0.026 0.000 1.148 132 P CA 1.359 64.446 63.100 -0.022 0.000 0.828 132 P CB 0.241 31.927 31.700 -0.023 0.000 0.783 133 M N -2.206 117.375 119.600 -0.032 0.000 2.453 133 M HA 0.131 4.618 4.480 0.012 0.000 0.239 133 M C 1.314 177.599 176.300 -0.026 0.000 1.151 133 M CA 0.616 55.893 55.300 -0.037 0.000 0.989 133 M CB -1.390 31.172 32.600 -0.063 0.000 1.548 133 M HN -0.117 nan 8.290 nan 0.000 0.479 134 T N 1.769 116.311 114.554 -0.020 0.000 2.597 134 T HA -0.152 4.205 4.350 0.012 0.000 0.267 134 T C 1.984 176.681 174.700 -0.006 0.000 1.053 134 T CA 1.525 63.616 62.100 -0.015 0.000 1.165 134 T CB -0.204 68.652 68.868 -0.020 0.000 0.863 134 T HN 0.384 nan 8.240 nan 0.000 0.427 135 L N 0.602 121.821 121.223 -0.007 0.000 2.056 135 L HA -0.025 4.322 4.340 0.012 0.000 0.207 135 L C -0.505 176.377 176.870 0.021 0.000 1.078 135 L CA 1.153 55.994 54.840 0.001 0.000 0.749 135 L CB -1.795 40.262 42.059 -0.004 0.000 0.901 135 L HN 0.209 nan 8.230 nan 0.000 0.433 136 P HA -0.184 nan 4.420 nan 0.000 0.217 136 P C 1.308 178.642 177.300 0.056 0.000 1.148 136 P CA 1.430 64.545 63.100 0.026 0.000 0.828 136 P CB 0.019 31.714 31.700 -0.007 0.000 0.783 137 K N -1.386 119.044 120.400 0.051 0.000 2.262 137 K HA 0.166 4.493 4.320 0.012 0.000 0.200 137 K C 1.941 178.659 176.600 0.196 0.000 1.049 137 K CA 1.064 57.413 56.287 0.102 0.000 0.979 137 K CB -0.115 32.414 32.500 0.048 0.000 0.773 137 K HN 0.059 nan 8.250 nan 0.000 0.474 138 A N 1.272 124.158 122.820 0.109 0.000 1.942 138 A HA 0.160 4.487 4.320 0.012 0.000 0.209 138 A C 0.954 178.521 177.584 -0.027 0.000 1.214 138 A CA -0.103 51.956 52.037 0.037 0.000 0.686 138 A CB -0.175 18.814 19.000 -0.019 0.000 0.871 138 A HN 0.072 nan 8.150 nan 0.000 0.460 139 L N 0.682 121.919 121.223 0.024 0.000 2.540 139 L HA 0.048 4.395 4.340 0.012 0.000 0.276 139 L C -1.631 175.260 176.870 0.034 0.000 1.212 139 L CA -1.066 53.778 54.840 0.007 0.000 0.893 139 L CB 0.357 42.434 42.059 0.030 0.000 1.138 139 L HN 0.134 nan 8.230 nan 0.000 0.491 140 P HA -0.144 nan 4.420 nan 0.000 0.223 140 P C 0.895 178.285 177.300 0.150 0.000 1.144 140 P CA 1.004 64.080 63.100 -0.039 0.000 0.783 140 P CB -0.024 31.639 31.700 -0.061 0.000 0.771 141 N N -1.468 117.306 118.700 0.123 0.000 2.446 141 N HA -0.047 4.700 4.740 0.012 0.000 0.179 141 N C 1.294 176.886 175.510 0.136 0.000 1.054 141 N CA 0.853 53.972 53.050 0.114 0.000 0.905 141 N CB -0.632 37.894 38.487 0.065 0.000 0.973 141 N HN 0.065 nan 8.380 nan 0.000 0.448 142 M N 1.223 120.937 119.600 0.190 0.000 2.229 142 M HA 0.076 4.563 4.480 0.012 0.000 0.264 142 M C 2.369 178.720 176.300 0.084 0.000 1.063 142 M CA 0.937 56.324 55.300 0.146 0.000 1.114 142 M CB -1.278 31.426 32.600 0.174 0.000 1.387 142 M HN 0.278 nan 8.290 nan 0.000 0.420 143 A N 0.935 123.778 122.820 0.037 0.000 1.908 143 A HA -0.187 4.140 4.320 0.012 0.000 0.218 143 A C 2.472 180.037 177.584 -0.031 0.000 1.181 143 A CA 2.640 54.581 52.037 -0.161 0.000 0.627 143 A CB -0.975 17.808 19.000 -0.363 0.000 0.818 143 A HN 0.616 nan 8.150 nan 0.000 0.445 144 S N -0.513 115.205 115.700 0.030 0.000 2.383 144 S HA 0.018 4.495 4.470 0.012 0.000 0.227 144 S C 2.037 176.646 174.600 0.016 0.000 1.026 144 S CA 1.381 59.597 58.200 0.025 0.000 0.981 144 S CB -1.151 62.069 63.200 0.033 0.000 0.818 144 S HN 0.699 nan 8.310 nan 0.000 0.472 145 G N 2.306 111.123 108.800 0.027 0.000 2.408 145 G HA2 -0.178 3.789 3.960 0.012 0.000 0.217 145 G HA3 -0.178 3.789 3.960 0.012 0.000 0.217 145 G C 1.531 176.450 174.900 0.030 0.000 1.150 145 G CA 0.766 45.881 45.100 0.025 0.000 0.776 145 G HN 0.537 nan 8.290 nan 0.000 0.542 146 N N 0.478 119.203 118.700 0.042 0.000 2.120 146 N HA -0.097 4.650 4.740 0.012 0.000 0.188 146 N C 2.335 177.848 175.510 0.005 0.000 1.024 146 N CA 1.132 54.215 53.050 0.055 0.000 0.852 146 N CB -0.415 38.107 38.487 0.059 0.000 1.003 146 N HN 0.200 nan 8.380 nan 0.000 0.424 147 V N 1.728 121.654 119.914 0.020 0.000 2.358 147 V HA -0.161 3.966 4.120 0.012 0.000 0.246 147 V C 2.485 178.656 176.094 0.128 0.000 1.047 147 V CA 1.696 64.058 62.300 0.104 0.000 1.035 147 V CB -0.955 30.943 31.823 0.126 0.000 0.658 147 V HN 0.268 nan 8.190 nan 0.000 0.452 148 A N -0.606 122.235 122.820 0.035 0.000 1.908 148 A HA -0.266 4.061 4.320 0.012 0.000 0.218 148 A C 2.268 179.850 177.584 -0.003 0.000 1.181 148 A CA 2.325 54.352 52.037 -0.018 0.000 0.627 148 A CB -0.504 18.461 19.000 -0.057 0.000 0.818 148 A HN 0.483 nan 8.150 nan 0.000 0.445 149 M N -1.610 117.985 119.600 -0.009 0.000 2.117 149 M HA -0.159 4.328 4.480 0.012 0.000 0.262 149 M C 2.439 178.690 176.300 -0.081 0.000 1.065 149 M CA 1.870 57.158 55.300 -0.020 0.000 1.114 149 M CB -0.305 32.299 32.600 0.006 0.000 1.361 149 M HN 0.498 nan 8.290 nan 0.000 0.408 150 R N -0.065 120.323 120.500 -0.186 0.000 2.105 150 R HA -0.144 4.203 4.340 0.012 0.000 0.239 150 R C 0.969 176.894 176.300 -0.624 0.000 1.135 150 R CA 1.581 57.394 56.100 -0.479 0.000 0.967 150 R CB 0.004 29.844 30.300 -0.768 0.000 0.861 150 R HN 0.300 nan 8.270 nan 0.000 0.442 151 F N -0.799 119.167 119.950 0.027 0.000 2.661 151 F HA 0.344 4.875 4.527 0.008 0.000 0.306 151 F C 1.146 177.040 175.800 0.157 0.000 1.094 151 F CA 0.153 58.218 58.000 0.108 0.000 1.254 151 F CB 1.175 40.299 39.000 0.206 0.000 1.040 151 F HN 0.168 nan 8.300 nan 0.000 0.562 152 G N 1.647 110.544 108.800 0.161 0.000 2.341 152 G HA2 -0.191 3.776 3.960 0.012 0.000 0.292 152 G HA3 -0.191 3.776 3.960 0.012 0.000 0.292 152 G C 0.262 175.240 174.900 0.129 0.000 1.021 152 G CA 0.129 45.306 45.100 0.128 0.000 0.905 152 G HN 0.644 nan 8.290 nan 0.000 0.508 153 A N -0.055 122.737 122.820 -0.048 0.000 2.395 153 A HA 0.581 4.908 4.320 0.012 0.000 0.286 153 A C 1.113 178.603 177.584 -0.158 0.000 1.193 153 A CA -0.101 51.723 52.037 -0.355 0.000 0.852 153 A CB 0.182 18.630 19.000 -0.920 0.000 1.118 153 A HN 0.363 nan 8.150 nan 0.000 0.524 154 N N 2.408 121.077 118.700 -0.051 0.000 2.236 154 N HA 0.067 4.814 4.740 0.012 0.000 0.196 154 N C 1.037 176.535 175.510 -0.019 0.000 1.114 154 N CA 0.704 53.744 53.050 -0.018 0.000 0.859 154 N CB 0.834 39.335 38.487 0.023 0.000 0.982 154 N HN 0.720 nan 8.380 nan 0.000 0.493 155 G N 0.354 109.128 108.800 -0.043 0.000 2.783 155 G HA2 0.249 4.216 3.960 0.012 0.000 0.182 155 G HA3 0.249 4.216 3.960 0.012 0.000 0.182 155 G C -0.011 174.866 174.900 -0.039 0.000 1.516 155 G CA -0.298 44.792 45.100 -0.016 0.000 1.079 155 G HN -0.039 nan 8.290 nan 0.000 0.573 156 V N -0.512 119.386 119.914 -0.027 0.000 2.694 156 V HA 0.275 4.402 4.120 0.012 0.000 0.306 156 V C 0.252 176.311 176.094 -0.057 0.000 1.054 156 V CA 0.027 62.307 62.300 -0.034 0.000 1.161 156 V CB 0.525 32.336 31.823 -0.020 0.000 0.916 156 V HN 0.664 nan 8.190 nan 0.000 0.490 157 C N 7.551 126.824 119.300 -0.044 0.000 2.522 157 C HA 0.715 5.182 4.460 0.012 0.000 0.344 157 C C -0.394 174.584 174.990 -0.020 0.000 1.104 157 C CA -0.808 58.186 59.018 -0.041 0.000 1.317 157 C CB 0.238 27.951 27.740 -0.046 0.000 1.896 157 C HN 1.110 nan 8.230 nan 0.000 0.443 158 K N 3.277 123.671 120.400 -0.011 0.000 2.533 158 K HA 0.795 5.122 4.320 0.012 0.000 0.284 158 K C -1.382 175.228 176.600 0.016 0.000 1.025 158 K CA -0.407 55.882 56.287 0.002 0.000 0.900 158 K CB 1.623 34.121 32.500 -0.003 0.000 1.519 158 K HN 0.465 nan 8.250 nan 0.000 0.432 159 S N 0.162 115.878 115.700 0.026 0.000 2.566 159 S HA 0.702 5.179 4.470 0.012 0.000 0.298 159 S C -0.929 173.687 174.600 0.027 0.000 1.083 159 S CA -0.927 57.295 58.200 0.038 0.000 0.978 159 S CB 0.676 63.912 63.200 0.060 0.000 1.073 159 S HN 0.501 nan 8.310 nan 0.000 0.491 160 I N 3.219 123.804 120.570 0.026 0.000 2.608 160 I HA 0.456 4.633 4.170 0.012 0.000 0.295 160 I C -0.746 175.373 176.117 0.003 0.000 1.049 160 I CA -0.823 60.486 61.300 0.015 0.000 1.063 160 I CB 2.201 40.211 38.000 0.017 0.000 1.248 160 I HN 0.490 nan 8.210 nan 0.000 0.424 161 N N 3.398 122.085 118.700 -0.021 0.000 2.540 161 N HA 0.313 5.060 4.740 0.012 0.000 0.275 161 N C -0.669 174.753 175.510 -0.146 0.000 1.053 161 N CA -0.315 52.707 53.050 -0.047 0.000 0.876 161 N CB 1.461 39.936 38.487 -0.021 0.000 1.284 161 N HN 0.689 nan 8.380 nan 0.000 0.518 162 T N 1.094 115.517 114.554 -0.219 0.000 3.448 162 T HA 0.610 4.967 4.350 0.012 0.000 0.271 162 T C 0.816 175.343 174.700 -0.289 0.000 1.002 162 T CA 0.198 61.953 62.100 -0.576 0.000 0.995 162 T CB 0.082 68.637 68.868 -0.521 0.000 1.153 162 T HN 0.638 nan 8.240 nan 0.000 0.510 163 A N 0.855 123.611 122.820 -0.106 0.000 5.308 163 A HA -0.317 4.010 4.320 0.012 0.000 0.321 163 A C 1.958 179.551 177.584 0.016 0.000 1.849 163 A CA 1.369 53.409 52.037 0.006 0.000 0.713 163 A CB -2.011 17.060 19.000 0.118 0.000 1.360 163 A HN 1.016 nan 8.150 nan 0.000 0.384 164 C N -0.031 119.310 119.300 0.068 0.000 2.449 164 C HA 0.227 4.694 4.460 0.012 0.000 0.283 164 C C 2.751 177.811 174.990 0.116 0.000 1.453 164 C CA 1.247 60.352 59.018 0.145 0.000 1.779 164 C CB -1.418 26.515 27.740 0.322 0.000 1.779 164 C HN 0.672 nan 8.230 nan 0.000 0.546 165 S N 0.475 116.213 115.700 0.063 0.000 2.535 165 S HA -0.006 4.471 4.470 0.012 0.000 0.214 165 S C 1.871 176.488 174.600 0.030 0.000 0.980 165 S CA 0.202 58.428 58.200 0.043 0.000 0.907 165 S CB -0.088 63.155 63.200 0.072 0.000 0.790 165 S HN 0.660 nan 8.310 nan 0.000 0.510 166 S N 2.031 117.737 115.700 0.009 0.000 2.381 166 S HA -0.163 4.314 4.470 0.012 0.000 0.230 166 S C 2.099 176.713 174.600 0.024 0.000 1.052 166 S CA 1.693 59.895 58.200 0.003 0.000 1.068 166 S CB -0.416 62.788 63.200 0.008 0.000 0.918 166 S HN 0.507 nan 8.310 nan 0.000 0.448 167 S N 0.968 116.690 115.700 0.038 0.000 2.387 167 S HA -0.002 4.475 4.470 0.012 0.000 0.226 167 S C 1.742 176.355 174.600 0.022 0.000 1.026 167 S CA 0.582 58.804 58.200 0.038 0.000 0.972 167 S CB -0.411 62.820 63.200 0.053 0.000 0.814 167 S HN 0.509 nan 8.310 nan 0.000 0.477 168 N N 0.711 119.428 118.700 0.029 0.000 2.120 168 N HA -0.117 4.630 4.740 0.012 0.000 0.188 168 N C 1.051 176.536 175.510 -0.043 0.000 1.024 168 N CA 1.200 54.261 53.050 0.017 0.000 0.852 168 N CB -0.043 38.475 38.487 0.052 0.000 1.003 168 N HN 0.328 nan 8.380 nan 0.000 0.424 169 D N 0.698 121.112 120.400 0.024 0.000 2.178 169 D HA -0.076 4.571 4.640 0.012 0.000 0.202 169 D C 1.821 178.071 176.300 -0.084 0.000 0.974 169 D CA 0.513 54.530 54.000 0.029 0.000 0.841 169 D CB -0.098 40.780 40.800 0.131 0.000 0.953 169 D HN 0.264 nan 8.370 nan 0.000 0.478 170 A N 1.048 123.843 122.820 -0.042 0.000 1.877 170 A HA -0.134 4.193 4.320 0.012 0.000 0.216 170 A C 2.350 179.895 177.584 -0.065 0.000 1.186 170 A CA 0.869 52.888 52.037 -0.030 0.000 0.620 170 A CB -0.693 18.310 19.000 0.005 0.000 0.822 170 A HN 0.160 nan 8.150 nan 0.000 0.443 171 I N -0.293 120.226 120.570 -0.085 0.000 2.315 171 I HA -0.177 4.000 4.170 0.012 0.000 0.248 171 I C 2.657 178.671 176.117 -0.171 0.000 1.117 171 I CA 1.039 62.293 61.300 -0.078 0.000 1.404 171 I CB -0.545 37.431 38.000 -0.040 0.000 1.071 171 I HN 0.400 nan 8.210 nan 0.000 0.419 172 G N 0.146 108.652 108.800 -0.490 0.000 2.422 172 G HA2 -0.295 3.671 3.960 0.012 0.000 0.218 172 G HA3 -0.295 3.671 3.960 0.012 0.000 0.218 172 G C 1.252 175.946 174.900 -0.342 0.000 1.146 172 G CA 1.115 45.641 45.100 -0.957 0.000 0.769 172 G HN 0.323 nan 8.290 nan 0.000 0.547 173 D N 0.270 120.543 120.400 -0.213 0.000 2.117 173 D HA 0.073 4.720 4.640 0.012 0.000 0.198 173 D C 2.749 179.082 176.300 0.056 0.000 0.982 173 D CA 1.248 55.255 54.000 0.012 0.000 0.828 173 D CB -0.133 40.675 40.800 0.014 0.000 0.967 173 D HN 0.253 nan 8.370 nan 0.000 0.464 174 A N -0.184 122.665 122.820 0.048 0.000 1.898 174 A HA -0.105 4.222 4.320 0.012 0.000 0.216 174 A C 2.025 179.689 177.584 0.133 0.000 1.181 174 A CA 1.005 53.089 52.037 0.079 0.000 0.620 174 A CB -1.074 17.967 19.000 0.067 0.000 0.819 174 A HN 0.400 nan 8.150 nan 0.000 0.442 175 F N 1.196 121.141 119.950 -0.009 0.000 2.043 175 F HA -0.268 4.262 4.527 0.005 0.000 0.297 175 F C 2.354 178.213 175.800 0.099 0.000 1.118 175 F CA 2.261 60.271 58.000 0.016 0.000 1.202 175 F CB -0.313 38.662 39.000 -0.042 0.000 0.965 175 F HN 0.085 nan 8.300 nan 0.000 0.482 176 R N 0.062 120.478 120.500 -0.139 0.000 2.096 176 R HA -0.142 4.205 4.340 0.012 0.000 0.235 176 R C 2.619 179.034 176.300 0.191 0.000 1.127 176 R CA 1.274 57.352 56.100 -0.038 0.000 0.968 176 R CB -1.429 28.993 30.300 0.204 0.000 0.861 176 R HN 0.405 nan 8.270 nan 0.000 0.440 177 S N 0.649 116.446 115.700 0.161 0.000 2.368 177 S HA -0.049 4.428 4.470 0.012 0.000 0.225 177 S C 1.990 176.730 174.600 0.234 0.000 1.030 177 S CA 0.899 59.251 58.200 0.252 0.000 0.999 177 S CB -0.015 63.274 63.200 0.148 0.000 0.844 177 S HN 0.208 nan 8.310 nan 0.000 0.459 178 I N 0.826 121.450 120.570 0.091 0.000 2.400 178 I HA -0.054 4.123 4.170 0.012 0.000 0.248 178 I C 2.487 178.567 176.117 -0.062 0.000 1.109 178 I CA 0.930 62.249 61.300 0.031 0.000 1.425 178 I CB -0.311 37.709 38.000 0.033 0.000 1.094 178 I HN 0.276 nan 8.210 nan 0.000 0.425 179 K N 1.439 121.724 120.400 -0.191 0.000 2.044 179 K HA -0.194 4.133 4.320 0.012 0.000 0.210 179 K C 1.460 177.776 176.600 -0.474 0.000 1.049 179 K CA 1.933 57.974 56.287 -0.411 0.000 0.927 179 K CB -0.169 31.878 32.500 -0.756 0.000 0.713 179 K HN 0.173 nan 8.250 nan 0.000 0.443 180 F N 0.144 120.032 119.950 -0.104 0.000 2.664 180 F HA 0.244 4.778 4.527 0.011 0.000 0.301 180 F C 1.219 176.807 175.800 -0.353 0.000 1.126 180 F CA 0.453 58.372 58.000 -0.134 0.000 1.373 180 F CB 0.740 39.755 39.000 0.025 0.000 1.042 180 F HN 0.337 nan 8.300 nan 0.000 0.535 181 G N -0.335 108.369 108.800 -0.160 0.000 2.143 181 G HA2 -0.357 3.610 3.960 0.012 0.000 0.248 181 G HA3 -0.357 3.610 3.960 0.012 0.000 0.248 181 G C 0.773 175.499 174.900 -0.290 0.000 0.991 181 G CA 0.291 45.256 45.100 -0.225 0.000 0.689 181 G HN 0.445 nan 8.290 nan 0.000 0.522 182 F N 0.077 120.056 119.950 0.048 0.000 2.416 182 F HA 0.277 4.816 4.527 0.021 0.000 0.296 182 F C 1.614 177.425 175.800 0.018 0.000 1.099 182 F CA 0.997 59.017 58.000 0.033 0.000 1.427 182 F CB 0.268 39.290 39.000 0.036 0.000 1.079 182 F HN 0.147 nan 8.300 nan 0.000 0.536 183 Q N -0.231 119.668 119.800 0.166 0.000 2.456 183 Q HA 0.209 4.556 4.340 0.012 0.000 0.283 183 Q C -0.436 175.578 176.000 0.023 0.000 1.084 183 Q CA -0.336 55.521 55.803 0.090 0.000 0.801 183 Q CB 2.073 30.871 28.738 0.100 0.000 1.434 183 Q HN 0.024 nan 8.270 nan 0.000 0.419 184 D N -0.412 119.966 120.400 -0.037 0.000 2.422 184 D HA 0.160 4.807 4.640 0.012 0.000 0.218 184 D C 0.077 176.256 176.300 -0.201 0.000 1.047 184 D CA 0.625 54.541 54.000 -0.139 0.000 0.885 184 D CB 1.425 42.064 40.800 -0.269 0.000 1.035 184 D HN 0.117 nan 8.370 nan 0.000 0.502 185 V N 1.794 121.637 119.914 -0.120 0.000 2.760 185 V HA 0.468 4.595 4.120 0.012 0.000 0.309 185 V C -0.642 175.550 176.094 0.163 0.000 1.077 185 V CA -0.604 61.666 62.300 -0.049 0.000 0.910 185 V CB 2.712 34.405 31.823 -0.217 0.000 1.008 185 V HN -0.052 nan 8.190 nan 0.000 0.424 186 M N 4.775 124.462 119.600 0.146 0.000 2.271 186 M HA 0.486 4.973 4.480 0.012 0.000 0.285 186 M C -1.184 175.196 176.300 0.134 0.000 1.059 186 M CA -0.324 55.069 55.300 0.155 0.000 0.940 186 M CB 2.166 34.819 32.600 0.088 0.000 1.636 186 M HN 0.442 nan 8.290 nan 0.000 0.460 187 L N 3.307 124.612 121.223 0.135 0.000 2.283 187 L HA 0.548 4.895 4.340 0.012 0.000 0.287 187 L C -0.458 176.429 176.870 0.028 0.000 1.073 187 L CA -0.444 54.427 54.840 0.052 0.000 0.822 187 L CB 0.924 42.984 42.059 0.001 0.000 1.186 187 L HN 0.496 nan 8.230 nan 0.000 0.436 188 V N 4.064 124.000 119.914 0.037 0.000 2.841 188 V HA 0.999 5.126 4.120 0.012 0.000 0.310 188 V C -0.111 176.009 176.094 0.043 0.000 1.090 188 V CA 0.441 62.763 62.300 0.037 0.000 0.930 188 V CB 1.848 33.695 31.823 0.039 0.000 1.014 188 V HN 0.853 nan 8.190 nan 0.000 0.425 189 G N 3.560 112.386 108.800 0.043 0.000 2.498 189 G HA2 0.658 4.625 3.960 0.012 0.000 0.181 189 G HA3 0.658 4.625 3.960 0.012 0.000 0.181 189 G C -0.215 174.720 174.900 0.058 0.000 1.169 189 G CA 0.257 45.387 45.100 0.050 0.000 0.992 189 G HN 1.735 nan 8.290 nan 0.000 0.490 190 G N -1.745 107.098 108.800 0.073 0.000 2.623 190 G HA2 0.734 4.701 3.960 0.012 0.000 0.290 190 G HA3 0.734 4.701 3.960 0.012 0.000 0.290 190 G C -1.400 173.571 174.900 0.120 0.000 1.437 190 G CA 0.743 45.898 45.100 0.092 0.000 0.798 190 G HN 1.433 nan 8.290 nan 0.000 0.488 191 T N -1.047 113.599 114.554 0.155 0.000 2.923 191 T HA 0.685 5.042 4.350 0.012 0.000 0.311 191 T C -1.792 173.050 174.700 0.238 0.000 1.183 191 T CA -0.418 61.806 62.100 0.207 0.000 1.020 191 T CB 2.260 71.249 68.868 0.203 0.000 1.165 191 T HN 0.709 nan 8.240 nan 0.000 0.482 192 E N 1.240 121.595 120.200 0.257 0.000 2.352 192 E HA 0.707 5.064 4.350 0.012 0.000 0.280 192 E C -1.440 175.324 176.600 0.273 0.000 0.930 192 E CA -0.502 56.029 56.400 0.219 0.000 0.765 192 E CB 1.987 31.768 29.700 0.135 0.000 1.219 192 E HN 0.836 nan 8.360 nan 0.000 0.434 193 A N 2.570 125.513 122.820 0.204 0.000 3.370 193 A HA 0.400 4.727 4.320 0.012 0.000 0.295 193 A C -0.262 177.397 177.584 0.125 0.000 1.030 193 A CA -0.030 52.122 52.037 0.192 0.000 0.883 193 A CB -0.058 18.970 19.000 0.047 0.000 1.191 193 A HN 0.526 nan 8.150 nan 0.000 0.507 194 S N -0.110 115.670 115.700 0.133 0.000 2.651 194 S HA 0.301 4.778 4.470 0.012 0.000 0.246 194 S C 0.131 174.816 174.600 0.142 0.000 1.039 194 S CA -0.107 58.168 58.200 0.125 0.000 1.013 194 S CB -0.727 62.557 63.200 0.140 0.000 0.861 194 S HN 0.470 nan 8.310 nan 0.000 0.485 195 I N 3.995 124.656 120.570 0.153 0.000 2.268 195 I HA 0.200 4.377 4.170 0.012 0.000 0.298 195 I C 0.528 176.786 176.117 0.235 0.000 1.185 195 I CA 0.089 61.508 61.300 0.199 0.000 1.548 195 I CB -0.640 37.467 38.000 0.179 0.000 1.492 195 I HN 0.397 nan 8.210 nan 0.000 0.711 196 T N 1.009 115.608 114.554 0.074 0.000 2.883 196 T HA 0.428 4.785 4.350 0.012 0.000 0.296 196 T C -2.280 172.013 174.700 -0.679 0.000 1.117 196 T CA -1.978 59.988 62.100 -0.222 0.000 1.006 196 T CB 2.308 71.139 68.868 -0.062 0.000 1.191 196 T HN -0.094 nan 8.240 nan 0.000 0.508 197 P HA -0.076 nan 4.420 nan 0.000 0.215 197 P C 1.216 178.467 177.300 -0.081 0.000 1.163 197 P CA 0.907 63.551 63.100 -0.760 0.000 0.894 197 P CB -0.116 31.353 31.700 -0.385 0.000 0.791 198 F N 0.397 120.260 119.950 -0.146 0.000 2.102 198 F HA -0.122 4.408 4.527 0.006 0.000 0.298 198 F C 2.157 177.944 175.800 -0.021 0.000 1.105 198 F CA 1.644 59.611 58.000 -0.054 0.000 1.239 198 F CB -0.910 38.048 39.000 -0.069 0.000 0.991 198 F HN -0.150 nan 8.300 nan 0.000 0.474 199 A N 0.587 123.355 122.820 -0.087 0.000 1.929 199 A HA -0.060 4.267 4.320 0.012 0.000 0.216 199 A C 2.229 179.819 177.584 0.010 0.000 1.176 199 A CA 1.440 53.403 52.037 -0.123 0.000 0.628 199 A CB -0.899 18.170 19.000 0.113 0.000 0.816 199 A HN 0.402 nan 8.150 nan 0.000 0.444 200 I N 0.058 120.674 120.570 0.076 0.000 2.202 200 I HA -0.226 3.951 4.170 0.012 0.000 0.242 200 I C 2.952 179.187 176.117 0.197 0.000 1.091 200 I CA 1.483 62.892 61.300 0.182 0.000 1.368 200 I CB -1.479 36.645 38.000 0.206 0.000 1.058 200 I HN 0.365 nan 8.210 nan 0.000 0.410 201 A N 0.935 123.880 122.820 0.209 0.000 1.940 201 A HA -0.126 4.201 4.320 0.012 0.000 0.219 201 A C 2.477 179.994 177.584 -0.112 0.000 1.176 201 A CA 1.901 53.986 52.037 0.080 0.000 0.631 201 A CB -1.266 17.732 19.000 -0.003 0.000 0.814 201 A HN 0.448 nan 8.150 nan 0.000 0.446 202 G N -1.394 107.221 108.800 -0.308 0.000 2.404 202 G HA2 -0.128 3.839 3.960 0.012 0.000 0.215 202 G HA3 -0.128 3.839 3.960 0.012 0.000 0.215 202 G C 1.375 176.114 174.900 -0.270 0.000 1.174 202 G CA 1.013 45.851 45.100 -0.436 0.000 0.780 202 G HN 0.483 nan 8.290 nan 0.000 0.537 203 F N 0.443 120.341 119.950 -0.086 0.000 2.367 203 F HA 0.065 4.595 4.527 0.004 0.000 0.298 203 F C 2.860 178.637 175.800 -0.039 0.000 1.094 203 F CA 1.160 59.150 58.000 -0.017 0.000 1.409 203 F CB -0.023 38.953 39.000 -0.041 0.000 1.064 203 F HN 0.149 nan 8.300 nan 0.000 0.528 204 Q N 0.741 120.615 119.800 0.122 0.000 2.096 204 Q HA -0.222 4.125 4.340 0.012 0.000 0.204 204 Q C 2.340 178.357 176.000 0.029 0.000 0.982 204 Q CA 1.678 57.515 55.803 0.056 0.000 0.850 204 Q CB -0.243 28.535 28.738 0.066 0.000 0.901 204 Q HN 0.383 nan 8.270 nan 0.000 0.422 205 A N 0.426 123.245 122.820 -0.001 0.000 2.019 205 A HA -0.104 4.223 4.320 0.012 0.000 0.219 205 A C 1.888 179.482 177.584 0.017 0.000 1.164 205 A CA 0.777 52.805 52.037 -0.016 0.000 0.644 205 A CB -0.412 18.556 19.000 -0.054 0.000 0.805 205 A HN 0.493 nan 8.150 nan 0.000 0.449 206 L N -1.275 119.982 121.223 0.056 0.000 2.554 206 L HA -0.024 4.323 4.340 0.012 0.000 0.226 206 L C 0.841 177.780 176.870 0.116 0.000 1.137 206 L CA 1.047 55.951 54.840 0.106 0.000 0.863 206 L CB -0.153 42.027 42.059 0.203 0.000 0.985 206 L HN 0.520 nan 8.230 nan 0.000 0.451 207 T N -1.085 113.522 114.554 0.090 0.000 6.885 207 T HA -0.264 4.093 4.350 0.012 0.000 0.286 207 T C 1.109 175.869 174.700 0.099 0.000 2.119 207 T CA 0.813 62.958 62.100 0.074 0.000 3.358 207 T CB -1.180 67.724 68.868 0.060 0.000 1.764 207 T HN 0.538 nan 8.240 nan 0.000 1.202 208 A N -0.120 122.799 122.820 0.166 0.000 2.119 208 A HA 0.471 4.798 4.320 0.012 0.000 0.216 208 A C 0.935 178.474 177.584 -0.075 0.000 1.152 208 A CA 0.555 52.722 52.037 0.217 0.000 0.708 208 A CB -0.013 19.329 19.000 0.571 0.000 0.805 208 A HN 0.652 nan 8.150 nan 0.000 0.460 209 L N 0.403 121.500 121.223 -0.211 0.000 2.312 209 L HA 0.301 4.648 4.340 0.012 0.000 0.281 209 L C 0.726 177.496 176.870 -0.166 0.000 1.070 209 L CA -0.497 54.116 54.840 -0.379 0.000 0.805 209 L CB 1.528 43.381 42.059 -0.343 0.000 1.174 209 L HN 0.179 nan 8.230 nan 0.000 0.434 210 S N 0.500 116.112 115.700 -0.147 0.000 2.562 210 S HA 0.099 4.576 4.470 0.012 0.000 0.281 210 S C 0.961 175.526 174.600 -0.059 0.000 1.333 210 S CA -0.119 58.042 58.200 -0.063 0.000 1.052 210 S CB 0.693 63.870 63.200 -0.039 0.000 0.884 210 S HN 0.777 nan 8.310 nan 0.000 0.506 211 T N 0.939 115.479 114.554 -0.023 0.000 3.054 211 T HA 0.210 4.567 4.350 0.012 0.000 0.255 211 T C 0.533 175.248 174.700 0.025 0.000 1.035 211 T CA -0.312 61.787 62.100 -0.001 0.000 0.941 211 T CB -0.396 68.481 68.868 0.016 0.000 1.026 211 T HN 0.543 nan 8.240 nan 0.000 0.533 212 T N 3.091 117.651 114.554 0.010 0.000 2.933 212 T HA 0.051 4.408 4.350 0.012 0.000 0.306 212 T C 1.031 175.745 174.700 0.023 0.000 1.045 212 T CA 0.331 62.439 62.100 0.014 0.000 1.143 212 T CB 0.977 69.845 68.868 -0.000 0.000 1.003 212 T HN 0.410 nan 8.240 nan 0.000 0.540 213 E N 1.021 121.239 120.200 0.030 0.000 2.140 213 E HA -0.037 4.320 4.350 0.012 0.000 0.191 213 E C 0.570 177.176 176.600 0.011 0.000 0.973 213 E CA 0.104 56.525 56.400 0.035 0.000 0.829 213 E CB 0.238 29.955 29.700 0.029 0.000 0.781 213 E HN 0.536 nan 8.360 nan 0.000 0.466 214 D N 1.229 121.630 120.400 0.001 0.000 2.346 214 D HA -0.021 4.626 4.640 0.012 0.000 0.260 214 D C -1.628 174.662 176.300 -0.018 0.000 1.252 214 D CA -1.964 52.030 54.000 -0.010 0.000 0.895 214 D CB 1.160 41.952 40.800 -0.012 0.000 1.097 214 D HN -0.059 nan 8.370 nan 0.000 0.489 215 P HA -0.057 nan 4.420 nan 0.000 0.229 215 P C 1.122 178.397 177.300 -0.041 0.000 1.160 215 P CA 0.530 63.612 63.100 -0.030 0.000 0.777 215 P CB 0.340 32.022 31.700 -0.030 0.000 0.814 216 T N -1.108 113.421 114.554 -0.042 0.000 3.113 216 T HA 0.062 4.419 4.350 0.012 0.000 0.256 216 T C 1.509 176.178 174.700 -0.052 0.000 1.131 216 T CA 0.636 62.703 62.100 -0.055 0.000 1.074 216 T CB -0.256 68.584 68.868 -0.047 0.000 0.944 216 T HN -0.076 nan 8.240 nan 0.000 0.516 217 R N -0.549 119.928 120.500 -0.038 0.000 2.549 217 R HA 0.526 4.873 4.340 0.012 0.000 0.344 217 R C 1.559 177.844 176.300 -0.026 0.000 0.979 217 R CA 0.315 56.395 56.100 -0.033 0.000 1.140 217 R CB 0.073 30.358 30.300 -0.025 0.000 1.377 217 R HN 0.186 nan 8.270 nan 0.000 0.541 218 A N -0.813 121.991 122.820 -0.026 0.000 1.911 218 A HA 0.141 4.468 4.320 0.012 0.000 0.212 218 A C 0.898 178.475 177.584 -0.011 0.000 1.189 218 A CA 0.708 52.734 52.037 -0.018 0.000 0.639 218 A CB 0.118 19.105 19.000 -0.022 0.000 0.839 218 A HN 0.146 nan 8.150 nan 0.000 0.449 219 S N 0.755 116.447 115.700 -0.013 0.000 2.543 219 S HA 0.539 5.016 4.470 0.012 0.000 0.299 219 S C -0.272 174.319 174.600 -0.015 0.000 1.125 219 S CA -0.587 57.613 58.200 -0.000 0.000 1.098 219 S CB -0.563 62.643 63.200 0.011 0.000 1.063 219 S HN 0.470 nan 8.310 nan 0.000 0.493 220 I N 2.029 122.592 120.570 -0.011 0.000 2.925 220 I HA 0.473 4.650 4.170 0.012 0.000 0.296 220 I C -2.963 173.154 176.117 -0.002 0.000 1.413 220 I CA -2.653 58.639 61.300 -0.014 0.000 0.932 220 I CB 0.971 38.954 38.000 -0.028 0.000 1.873 220 I HN 0.197 nan 8.210 nan 0.000 0.619 221 P HA 0.134 nan 4.420 nan 0.000 0.262 221 P C -0.115 177.265 177.300 0.135 0.000 1.182 221 P CA 0.675 63.755 63.100 -0.034 0.000 0.761 221 P CB 0.055 31.768 31.700 0.021 0.000 0.795 222 F N -1.210 118.738 119.950 -0.004 0.000 2.590 222 F HA -0.262 4.272 4.527 0.012 0.000 0.471 222 F C 0.958 176.703 175.800 -0.092 0.000 0.551 222 F CA 0.922 58.906 58.000 -0.027 0.000 1.228 222 F CB -1.604 37.385 39.000 -0.018 0.000 1.862 222 F HN 0.318 nan 8.300 nan 0.000 0.271 223 D N 2.201 122.624 120.400 0.039 0.000 2.424 223 D HA 0.024 4.671 4.640 0.012 0.000 0.244 223 D C 1.352 177.624 176.300 -0.047 0.000 1.134 223 D CA 0.280 54.248 54.000 -0.052 0.000 0.881 223 D CB 0.987 41.746 40.800 -0.067 0.000 1.191 223 D HN 0.231 nan 8.370 nan 0.000 0.445 224 K N 2.144 122.497 120.400 -0.078 0.000 2.137 224 K HA -0.235 4.092 4.320 0.012 0.000 0.216 224 K C 0.505 177.091 176.600 -0.023 0.000 1.052 224 K CA 1.844 58.094 56.287 -0.062 0.000 0.939 224 K CB 0.097 32.557 32.500 -0.066 0.000 0.724 224 K HN 0.509 nan 8.250 nan 0.000 0.465 225 D N 0.228 120.613 120.400 -0.024 0.000 2.358 225 D HA -0.013 4.634 4.640 0.012 0.000 0.224 225 D C -0.047 176.252 176.300 -0.002 0.000 1.123 225 D CA 0.049 54.044 54.000 -0.009 0.000 0.833 225 D CB 0.003 40.794 40.800 -0.015 0.000 0.946 225 D HN 0.353 nan 8.370 nan 0.000 0.505 226 R N 1.392 121.892 120.500 -0.000 0.000 2.679 226 R HA 0.093 4.440 4.340 0.012 0.000 0.268 226 R C 0.235 176.548 176.300 0.020 0.000 1.044 226 R CA 0.223 56.326 56.100 0.005 0.000 1.105 226 R CB -0.257 30.042 30.300 -0.002 0.000 0.989 226 R HN 0.027 nan 8.270 nan 0.000 0.447 227 N N 0.651 119.364 118.700 0.022 0.000 2.545 227 N HA 0.253 4.999 4.740 0.012 0.000 0.283 227 N C -0.587 174.942 175.510 0.031 0.000 1.596 227 N CA -0.360 52.707 53.050 0.028 0.000 0.862 227 N CB 1.252 39.750 38.487 0.018 0.000 1.422 227 N HN 0.965 nan 8.380 nan 0.000 0.489 228 G N 0.793 109.626 108.800 0.055 0.000 2.440 228 G HA2 0.028 3.995 3.960 0.012 0.000 0.684 228 G HA3 0.028 3.995 3.960 0.012 0.000 0.684 228 G C -0.748 174.213 174.900 0.102 0.000 1.309 228 G CA -0.784 44.361 45.100 0.075 0.000 0.931 228 G HN 0.357 nan 8.290 nan 0.000 0.612 229 F N -0.675 119.289 119.950 0.023 0.000 2.375 229 F HA 0.859 5.395 4.527 0.015 0.000 0.317 229 F C 0.166 175.953 175.800 -0.022 0.000 1.124 229 F CA -1.392 56.608 58.000 -0.001 0.000 1.050 229 F CB 1.367 40.390 39.000 0.038 0.000 1.314 229 F HN 0.446 nan 8.300 nan 0.000 0.511 230 V N 3.417 123.469 119.914 0.230 0.000 2.409 230 V HA 0.233 4.360 4.120 0.012 0.000 0.291 230 V C 0.053 176.291 176.094 0.240 0.000 1.020 230 V CA -0.839 61.506 62.300 0.076 0.000 0.848 230 V CB 1.366 33.220 31.823 0.051 0.000 0.990 230 V HN 0.924 nan 8.190 nan 0.000 0.430 231 M N 3.792 123.453 119.600 0.103 0.000 2.219 231 M HA 0.445 4.932 4.480 0.012 0.000 0.353 231 M C 0.647 177.013 176.300 0.110 0.000 1.304 231 M CA 0.404 55.806 55.300 0.171 0.000 1.115 231 M CB 0.607 33.253 32.600 0.077 0.000 1.664 231 M HN 0.857 nan 8.290 nan 0.000 0.459 232 G N 3.514 112.383 108.800 0.116 0.000 2.887 232 G HA2 0.717 4.684 3.960 0.012 0.000 0.277 232 G HA3 0.717 4.684 3.960 0.012 0.000 0.277 232 G C -1.570 173.382 174.900 0.087 0.000 1.346 232 G CA -0.554 44.601 45.100 0.093 0.000 1.058 232 G HN 0.787 nan 8.290 nan 0.000 0.535 233 E N -2.399 117.846 120.200 0.076 0.000 2.390 233 E HA 0.646 5.003 4.350 0.012 0.000 0.280 233 E C -0.333 176.272 176.600 0.009 0.000 0.992 233 E CA -0.586 55.868 56.400 0.091 0.000 0.790 233 E CB 1.711 31.493 29.700 0.136 0.000 1.248 233 E HN 1.687 nan 8.360 nan 0.000 0.447 234 G N 0.391 109.215 108.800 0.040 0.000 2.339 234 G HA2 0.343 4.310 3.960 0.012 0.000 0.275 234 G HA3 0.343 4.310 3.960 0.012 0.000 0.275 234 G C -1.394 173.564 174.900 0.097 0.000 1.323 234 G CA -0.264 44.764 45.100 -0.120 0.000 0.927 234 G HN 0.835 nan 8.290 nan 0.000 0.486 235 S N -1.478 114.268 115.700 0.077 0.000 2.546 235 S HA 0.825 5.302 4.470 0.012 0.000 0.274 235 S C -0.156 174.494 174.600 0.083 0.000 1.121 235 S CA 0.569 58.849 58.200 0.134 0.000 0.887 235 S CB 1.511 64.843 63.200 0.219 0.000 1.094 235 S HN 2.155 nan 8.310 nan 0.000 0.474 236 G N 3.036 111.873 108.800 0.062 0.000 2.542 236 G HA2 0.685 4.652 3.960 0.012 0.000 0.311 236 G HA3 0.685 4.652 3.960 0.012 0.000 0.311 236 G C -1.308 173.624 174.900 0.053 0.000 1.298 236 G CA -0.496 44.618 45.100 0.023 0.000 0.973 236 G HN 0.530 nan 8.290 nan 0.000 0.487 237 M N 1.219 120.858 119.600 0.064 0.000 2.446 237 M HA 0.529 5.016 4.480 0.012 0.000 0.294 237 M C -1.433 174.920 176.300 0.089 0.000 1.158 237 M CA -0.653 54.686 55.300 0.065 0.000 0.899 237 M CB 1.933 34.565 32.600 0.053 0.000 1.687 237 M HN 0.285 nan 8.290 nan 0.000 0.455 238 L N 1.957 123.228 121.223 0.080 0.000 2.370 238 L HA 0.735 5.082 4.340 0.012 0.000 0.266 238 L C -0.429 176.479 176.870 0.063 0.000 1.002 238 L CA -0.731 54.174 54.840 0.108 0.000 0.818 238 L CB 2.049 44.173 42.059 0.108 0.000 1.325 238 L HN 0.390 nan 8.230 nan 0.000 0.418 239 V N 3.651 123.597 119.914 0.053 0.000 2.383 239 V HA 0.444 4.570 4.120 0.012 0.000 0.275 239 V C -0.010 176.104 176.094 0.033 0.000 1.036 239 V CA -0.456 61.855 62.300 0.019 0.000 0.889 239 V CB 1.129 32.931 31.823 -0.035 0.000 0.985 239 V HN 0.459 nan 8.190 nan 0.000 0.459 240 L N 5.064 126.315 121.223 0.046 0.000 2.331 240 L HA 0.717 5.064 4.340 0.012 0.000 0.275 240 L C -0.071 176.820 176.870 0.036 0.000 1.022 240 L CA -0.475 54.395 54.840 0.052 0.000 0.812 240 L CB 1.932 44.043 42.059 0.086 0.000 1.257 240 L HN 0.626 nan 8.230 nan 0.000 0.435 241 E N 0.346 120.563 120.200 0.029 0.000 2.408 241 E HA 0.304 4.661 4.350 0.012 0.000 0.275 241 E C -1.086 175.537 176.600 0.039 0.000 0.935 241 E CA -0.768 55.654 56.400 0.037 0.000 0.775 241 E CB 2.349 32.101 29.700 0.087 0.000 1.277 241 E HN 0.652 nan 8.360 nan 0.000 0.455 242 S N 0.889 116.618 115.700 0.048 0.000 2.568 242 S HA 0.000 4.477 4.470 0.012 0.000 0.282 242 S C 1.012 175.630 174.600 0.031 0.000 1.338 242 S CA -0.533 57.691 58.200 0.040 0.000 1.045 242 S CB 0.750 63.973 63.200 0.037 0.000 0.873 242 S HN 0.592 nan 8.310 nan 0.000 0.516 243 L N 1.777 123.006 121.223 0.009 0.000 2.012 243 L HA -0.092 4.255 4.340 0.012 0.000 0.210 243 L C 2.577 179.440 176.870 -0.013 0.000 1.073 243 L CA 2.461 57.289 54.840 -0.021 0.000 0.748 243 L CB -1.305 40.770 42.059 0.027 0.000 0.891 243 L HN 1.047 nan 8.230 nan 0.000 0.431 244 E N -1.406 118.802 120.200 0.013 0.000 2.086 244 E HA -0.401 3.956 4.350 0.012 0.000 0.205 244 E C 2.264 178.861 176.600 -0.005 0.000 1.027 244 E CA 1.932 58.338 56.400 0.010 0.000 0.830 244 E CB -0.303 29.410 29.700 0.021 0.000 0.751 244 E HN 0.769 nan 8.360 nan 0.000 0.456 245 H N -0.556 118.486 119.070 -0.047 0.000 2.395 245 H HA 0.054 4.618 4.556 0.013 0.000 0.299 245 H C 1.739 177.021 175.328 -0.076 0.000 1.070 245 H CA 1.852 57.867 56.048 -0.056 0.000 1.356 245 H CB -0.217 29.513 29.762 -0.053 0.000 1.401 245 H HN 0.257 nan 8.280 nan 0.000 0.524 246 A N 0.737 123.487 122.820 -0.117 0.000 1.877 246 A HA -0.169 4.158 4.320 0.012 0.000 0.216 246 A C 2.266 179.731 177.584 -0.198 0.000 1.186 246 A CA 1.789 53.720 52.037 -0.176 0.000 0.620 246 A CB -0.491 18.418 19.000 -0.152 0.000 0.822 246 A HN 0.644 nan 8.150 nan 0.000 0.443 247 E N -0.304 119.811 120.200 -0.142 0.000 2.106 247 E HA -0.134 4.223 4.350 0.012 0.000 0.192 247 E C 1.770 178.303 176.600 -0.112 0.000 0.984 247 E CA 0.992 57.332 56.400 -0.100 0.000 0.806 247 E CB -0.118 29.559 29.700 -0.039 0.000 0.750 247 E HN 0.508 nan 8.360 nan 0.000 0.458 248 K N 0.642 120.958 120.400 -0.140 0.000 2.515 248 K HA -0.105 4.222 4.320 0.012 0.000 0.196 248 K C 1.902 178.389 176.600 -0.188 0.000 1.038 248 K CA 0.655 56.855 56.287 -0.145 0.000 0.967 248 K CB 0.061 32.483 32.500 -0.130 0.000 0.780 248 K HN 0.120 nan 8.250 nan 0.000 0.483 249 R N -1.125 119.229 120.500 -0.243 0.000 2.446 249 R HA 0.104 4.451 4.340 0.012 0.000 0.254 249 R C 0.584 176.793 176.300 -0.152 0.000 0.918 249 R CA 0.654 56.630 56.100 -0.206 0.000 1.069 249 R CB 0.454 30.593 30.300 -0.268 0.000 1.194 249 R HN 0.024 nan 8.270 nan 0.000 0.534 250 G N 1.172 109.889 108.800 -0.139 0.000 2.204 250 G HA2 -0.244 3.723 3.960 0.012 0.000 0.244 250 G HA3 -0.244 3.723 3.960 0.012 0.000 0.244 250 G C 0.160 174.988 174.900 -0.120 0.000 1.062 250 G CA 0.056 45.091 45.100 -0.108 0.000 0.798 250 G HN 0.667 nan 8.290 nan 0.000 0.496 251 A N -0.054 122.676 122.820 -0.150 0.000 2.386 251 A HA 0.720 5.047 4.320 0.012 0.000 0.248 251 A C 0.921 178.405 177.584 -0.167 0.000 1.082 251 A CA 0.813 52.751 52.037 -0.165 0.000 0.789 251 A CB 0.413 19.301 19.000 -0.186 0.000 1.025 251 A HN 0.947 nan 8.150 nan 0.000 0.490 252 T N 2.836 117.286 114.554 -0.174 0.000 2.752 252 T HA 0.353 4.710 4.350 0.012 0.000 0.295 252 T C 0.140 174.695 174.700 -0.242 0.000 0.923 252 T CA 0.441 62.438 62.100 -0.173 0.000 1.112 252 T CB -0.301 68.471 68.868 -0.159 0.000 0.884 252 T HN 0.379 nan 8.240 nan 0.000 0.525 253 I N 4.329 124.698 120.570 -0.334 0.000 2.352 253 I HA 0.107 4.284 4.170 0.012 0.000 0.290 253 I C 0.529 176.420 176.117 -0.377 0.000 1.036 253 I CA -0.487 60.481 61.300 -0.554 0.000 1.336 253 I CB 1.275 38.523 38.000 -1.254 0.000 1.407 253 I HN 0.492 nan 8.210 nan 0.000 0.497 254 L N 6.262 127.352 121.223 -0.222 0.000 2.408 254 L HA 0.434 4.781 4.340 0.012 0.000 0.215 254 L C 0.700 177.576 176.870 0.009 0.000 1.081 254 L CA 0.604 55.410 54.840 -0.056 0.000 0.840 254 L CB -0.456 41.620 42.059 0.029 0.000 1.002 254 L HN 0.793 nan 8.230 nan 0.000 0.468 255 A N -1.321 121.486 122.820 -0.020 0.000 2.456 255 A HA 0.572 4.899 4.320 0.012 0.000 0.294 255 A C -1.408 176.228 177.584 0.086 0.000 1.057 255 A CA -0.589 51.505 52.037 0.095 0.000 0.623 255 A CB 0.756 19.798 19.000 0.070 0.000 1.338 255 A HN -0.053 nan 8.150 nan 0.000 0.464 256 E N 0.112 120.421 120.200 0.182 0.000 2.272 256 E HA 0.609 4.966 4.350 0.012 0.000 0.269 256 E C -1.707 174.985 176.600 0.154 0.000 0.877 256 E CA -0.652 55.848 56.400 0.166 0.000 0.755 256 E CB 2.169 32.013 29.700 0.240 0.000 1.192 256 E HN 0.591 nan 8.360 nan 0.000 0.422 257 V N 5.001 124.949 119.914 0.055 0.000 2.383 257 V HA 0.137 4.264 4.120 0.012 0.000 0.275 257 V C 0.977 176.895 176.094 -0.294 0.000 1.036 257 V CA -0.206 61.950 62.300 -0.240 0.000 0.889 257 V CB 0.960 32.545 31.823 -0.397 0.000 0.985 257 V HN 0.698 nan 8.190 nan 0.000 0.459 258 V N 1.602 121.329 119.914 -0.311 0.000 3.612 258 V HA 0.693 4.820 4.120 0.012 0.000 0.268 258 V C 0.680 176.724 176.094 -0.085 0.000 1.365 258 V CA 0.650 62.911 62.300 -0.066 0.000 1.044 258 V CB 0.341 32.237 31.823 0.122 0.000 0.820 258 V HN 0.849 nan 8.190 nan 0.000 0.444 259 G N -0.608 107.986 108.800 -0.344 0.000 2.733 259 G HA2 0.571 4.538 3.960 0.012 0.000 0.297 259 G HA3 0.571 4.538 3.960 0.012 0.000 0.297 259 G C -2.449 172.382 174.900 -0.114 0.000 1.422 259 G CA -0.644 44.396 45.100 -0.101 0.000 0.942 259 G HN 0.304 nan 8.290 nan 0.000 0.510 260 Y N 0.650 120.939 120.300 -0.018 0.000 2.401 260 Y HA 0.687 5.239 4.550 0.003 0.000 0.330 260 Y C -0.295 175.648 175.900 0.071 0.000 1.071 260 Y CA -1.224 56.885 58.100 0.014 0.000 1.049 260 Y CB 1.986 40.539 38.460 0.156 0.000 1.239 260 Y HN 0.908 nan 8.280 nan 0.000 0.437 261 G N 5.651 114.372 108.800 -0.133 0.000 2.643 261 G HA2 0.476 4.443 3.960 0.012 0.000 0.305 261 G HA3 0.476 4.443 3.960 0.012 0.000 0.305 261 G C -1.822 172.913 174.900 -0.275 0.000 1.387 261 G CA -1.089 43.863 45.100 -0.247 0.000 0.982 261 G HN 0.755 nan 8.290 nan 0.000 0.501 262 N N 0.566 119.066 118.700 -0.333 0.000 2.352 262 N HA 0.668 5.415 4.740 0.012 0.000 0.291 262 N C -0.387 175.090 175.510 -0.055 0.000 1.040 262 N CA -0.630 52.339 53.050 -0.135 0.000 0.864 262 N CB 2.205 40.614 38.487 -0.130 0.000 1.440 262 N HN 0.579 nan 8.380 nan 0.000 0.483 263 T N -2.167 112.396 114.554 0.014 0.000 2.804 263 T HA 0.643 5.000 4.350 0.012 0.000 0.290 263 T C -0.963 173.756 174.700 0.032 0.000 1.099 263 T CA -0.769 61.336 62.100 0.007 0.000 1.011 263 T CB 1.446 70.305 68.868 -0.015 0.000 1.291 263 T HN 0.720 nan 8.240 nan 0.000 0.523 264 C N 0.990 120.290 119.300 -0.000 0.000 2.481 264 C HA 0.561 5.028 4.460 0.012 0.000 0.324 264 C C 0.942 175.914 174.990 -0.030 0.000 1.170 264 C CA -0.432 58.577 59.018 -0.015 0.000 1.361 264 C CB 0.466 28.194 27.740 -0.020 0.000 1.977 264 C HN 0.969 nan 8.230 nan 0.000 0.459 265 D N 2.943 123.327 120.400 -0.027 0.000 2.117 265 D HA 0.005 4.652 4.640 0.012 0.000 0.197 265 D C 1.660 177.995 176.300 0.058 0.000 0.987 265 D CA 1.901 55.899 54.000 -0.003 0.000 0.829 265 D CB -0.167 40.662 40.800 0.049 0.000 0.961 265 D HN 1.172 nan 8.370 nan 0.000 0.460 266 A N -0.850 121.994 122.820 0.041 0.000 2.704 266 A HA -0.289 4.038 4.320 0.012 0.000 0.299 266 A C 0.641 178.300 177.584 0.125 0.000 1.507 266 A CA 1.555 53.620 52.037 0.047 0.000 0.776 266 A CB -2.260 16.753 19.000 0.022 0.000 1.027 266 A HN 0.524 nan 8.150 nan 0.000 0.475 267 Y N -0.837 119.475 120.300 0.020 0.000 2.808 267 Y HA 0.445 5.000 4.550 0.009 0.000 0.244 267 Y C 0.891 176.850 175.900 0.098 0.000 1.033 267 Y CA 1.274 59.417 58.100 0.072 0.000 1.415 267 Y CB 0.487 39.023 38.460 0.127 0.000 1.420 267 Y HN 0.735 nan 8.280 nan 0.000 0.484 268 H N -0.536 118.558 119.070 0.039 0.000 3.008 268 H HA 0.275 4.840 4.556 0.015 0.000 0.354 268 H C 0.091 175.415 175.328 -0.006 0.000 1.252 268 H CA -0.345 55.653 56.048 -0.084 0.000 1.117 268 H CB 1.851 31.501 29.762 -0.186 0.000 1.857 268 H HN 0.391 nan 8.280 nan 0.000 0.547 269 M N 0.806 119.826 119.600 -0.967 0.000 2.229 269 M HA -0.095 4.392 4.480 0.012 0.000 0.264 269 M C 1.346 177.418 176.300 -0.380 0.000 1.063 269 M CA 2.589 57.580 55.300 -0.515 0.000 1.114 269 M CB 0.088 32.440 32.600 -0.413 0.000 1.387 269 M HN 0.751 nan 8.290 nan 0.000 0.420 270 T N -6.323 107.919 114.554 -0.521 0.000 3.098 270 T HA 0.170 4.527 4.350 0.012 0.000 0.256 270 T C 0.771 175.277 174.700 -0.322 0.000 0.921 270 T CA -0.353 61.416 62.100 -0.551 0.000 0.916 270 T CB 0.060 68.608 68.868 -0.534 0.000 1.246 270 T HN 0.008 nan 8.240 nan 0.000 0.511 271 S N 4.454 120.279 115.700 0.208 0.000 2.505 271 S HA 0.454 4.931 4.470 0.012 0.000 0.276 271 S C -2.284 172.456 174.600 0.233 0.000 1.274 271 S CA -1.141 57.218 58.200 0.265 0.000 1.053 271 S CB 0.594 63.938 63.200 0.239 0.000 0.919 271 S HN 0.329 nan 8.310 nan 0.000 0.490 272 P HA 0.175 nan 4.420 nan 0.000 0.278 272 P C -0.722 176.479 177.300 -0.166 0.000 1.258 272 P CA -0.530 62.578 63.100 0.013 0.000 0.811 272 P CB 0.392 32.097 31.700 0.009 0.000 1.063 273 H N 1.951 120.777 119.070 -0.406 0.000 3.034 273 H HA 0.042 4.604 4.556 0.011 0.000 0.324 273 H C -1.430 173.626 175.328 -0.452 0.000 1.015 273 H CA -0.348 55.262 56.048 -0.730 0.000 1.429 273 H CB 0.203 29.618 29.762 -0.578 0.000 1.429 273 H HN 0.241 nan 8.280 nan 0.000 0.585 274 P HA -0.077 nan 4.420 nan 0.000 0.221 274 P C -0.073 177.086 177.300 -0.235 0.000 1.150 274 P CA 1.306 64.149 63.100 -0.429 0.000 0.800 274 P CB 0.384 31.837 31.700 -0.412 0.000 0.787 275 E N -1.276 118.851 120.200 -0.121 0.000 2.558 275 E HA 0.302 4.659 4.350 0.012 0.000 0.205 275 E C 0.680 177.319 176.600 0.065 0.000 1.006 275 E CA -0.012 56.404 56.400 0.026 0.000 0.961 275 E CB -0.209 29.529 29.700 0.062 0.000 1.044 275 E HN 0.041 nan 8.360 nan 0.000 0.465 276 G N 2.775 111.602 108.800 0.044 0.000 2.323 276 G HA2 -0.410 3.557 3.960 0.012 0.000 0.292 276 G HA3 -0.410 3.557 3.960 0.012 0.000 0.292 276 G C 0.734 175.537 174.900 -0.162 0.000 1.040 276 G CA 1.014 46.050 45.100 -0.107 0.000 0.942 276 G HN 0.419 nan 8.290 nan 0.000 0.506 277 Q N -0.593 119.051 119.800 -0.261 0.000 2.096 277 Q HA -0.105 4.242 4.340 0.012 0.000 0.204 277 Q C 2.721 178.546 176.000 -0.293 0.000 0.982 277 Q CA 2.462 58.029 55.803 -0.393 0.000 0.850 277 Q CB -0.564 27.673 28.738 -0.835 0.000 0.901 277 Q HN 0.702 nan 8.270 nan 0.000 0.422 278 G N -0.042 108.572 108.800 -0.309 0.000 2.408 278 G HA2 -0.176 3.791 3.960 0.012 0.000 0.217 278 G HA3 -0.176 3.791 3.960 0.012 0.000 0.217 278 G C 1.449 176.250 174.900 -0.164 0.000 1.150 278 G CA 0.742 45.720 45.100 -0.203 0.000 0.776 278 G HN 0.496 nan 8.290 nan 0.000 0.542 279 A N 0.956 123.612 122.820 -0.272 0.000 1.902 279 A HA 0.008 4.335 4.320 0.012 0.000 0.217 279 A C 2.376 179.936 177.584 -0.041 0.000 1.181 279 A CA 1.275 53.175 52.037 -0.228 0.000 0.623 279 A CB -0.403 18.228 19.000 -0.614 0.000 0.818 279 A HN 0.368 nan 8.150 nan 0.000 0.443 280 I N -0.420 120.104 120.570 -0.077 0.000 2.118 280 I HA -0.361 3.816 4.170 0.012 0.000 0.241 280 I C 2.483 178.586 176.117 -0.023 0.000 1.070 280 I CA 2.139 63.418 61.300 -0.035 0.000 1.327 280 I CB -0.329 37.638 38.000 -0.056 0.000 1.034 280 I HN 0.321 nan 8.210 nan 0.000 0.405 281 K N 0.668 121.041 120.400 -0.046 0.000 2.148 281 K HA -0.100 4.227 4.320 0.012 0.000 0.204 281 K C 2.192 178.784 176.600 -0.013 0.000 1.050 281 K CA 1.347 57.614 56.287 -0.034 0.000 0.942 281 K CB -0.262 32.208 32.500 -0.050 0.000 0.724 281 K HN 0.344 nan 8.250 nan 0.000 0.446 282 A N 1.369 124.193 122.820 0.007 0.000 1.898 282 A HA -0.118 4.209 4.320 0.012 0.000 0.216 282 A C 2.124 179.733 177.584 0.042 0.000 1.181 282 A CA 1.178 53.235 52.037 0.032 0.000 0.620 282 A CB -0.542 18.518 19.000 0.100 0.000 0.819 282 A HN 0.159 nan 8.150 nan 0.000 0.442 283 I N -0.323 120.284 120.570 0.062 0.000 2.179 283 I HA -0.294 3.883 4.170 0.012 0.000 0.242 283 I C 2.444 178.575 176.117 0.023 0.000 1.088 283 I CA 1.657 62.989 61.300 0.054 0.000 1.357 283 I CB -0.343 37.697 38.000 0.066 0.000 1.051 283 I HN 0.289 nan 8.210 nan 0.000 0.409 284 K N 0.805 121.212 120.400 0.012 0.000 2.063 284 K HA -0.172 4.155 4.320 0.012 0.000 0.208 284 K C 2.137 178.736 176.600 -0.001 0.000 1.048 284 K CA 1.365 57.653 56.287 0.001 0.000 0.928 284 K CB -0.329 32.168 32.500 -0.005 0.000 0.713 284 K HN 0.289 nan 8.250 nan 0.000 0.442 285 L N 0.575 121.796 121.223 -0.005 0.000 2.042 285 L HA -0.222 4.125 4.340 0.012 0.000 0.210 285 L C 2.620 179.493 176.870 0.006 0.000 1.076 285 L CA 1.170 56.005 54.840 -0.009 0.000 0.749 285 L CB -0.572 41.465 42.059 -0.035 0.000 0.893 285 L HN 0.241 nan 8.230 nan 0.000 0.432 286 A N 0.155 122.979 122.820 0.007 0.000 1.877 286 A HA -0.159 4.168 4.320 0.012 0.000 0.216 286 A C 2.216 179.806 177.584 0.010 0.000 1.186 286 A CA 1.382 53.429 52.037 0.017 0.000 0.620 286 A CB -0.701 18.305 19.000 0.010 0.000 0.822 286 A HN 0.361 nan 8.150 nan 0.000 0.443 287 L N -0.833 120.389 121.223 -0.002 0.000 2.046 287 L HA -0.219 4.128 4.340 0.012 0.000 0.208 287 L C 2.568 179.431 176.870 -0.012 0.000 1.077 287 L CA 1.760 56.588 54.840 -0.021 0.000 0.747 287 L CB -0.737 41.305 42.059 -0.027 0.000 0.896 287 L HN 0.465 nan 8.230 nan 0.000 0.432 288 E N 0.026 120.229 120.200 0.004 0.000 2.072 288 E HA -0.259 4.098 4.350 0.012 0.000 0.191 288 E C 2.126 178.749 176.600 0.038 0.000 0.985 288 E CA 1.202 57.610 56.400 0.014 0.000 0.801 288 E CB -0.012 29.698 29.700 0.015 0.000 0.750 288 E HN 0.440 nan 8.360 nan 0.000 0.452 289 E N 0.451 120.688 120.200 0.063 0.000 2.077 289 E HA -0.178 4.179 4.350 0.012 0.000 0.193 289 E C 1.888 178.553 176.600 0.109 0.000 0.989 289 E CA 0.994 57.461 56.400 0.112 0.000 0.800 289 E CB -0.043 29.765 29.700 0.179 0.000 0.746 289 E HN 0.221 nan 8.360 nan 0.000 0.452 290 A N 0.568 123.433 122.820 0.075 0.000 2.119 290 A HA -0.098 4.229 4.320 0.012 0.000 0.217 290 A C 0.477 178.079 177.584 0.030 0.000 1.153 290 A CA 0.971 53.047 52.037 0.066 0.000 0.692 290 A CB -0.260 18.758 19.000 0.030 0.000 0.799 290 A HN 0.444 nan 8.150 nan 0.000 0.458 291 E N -0.964 119.241 120.200 0.008 0.000 2.320 291 E HA -0.203 4.154 4.350 0.012 0.000 0.234 291 E C -0.139 176.422 176.600 -0.064 0.000 1.183 291 E CA 0.721 57.115 56.400 -0.011 0.000 0.713 291 E CB -2.045 27.664 29.700 0.015 0.000 1.226 291 E HN 0.897 nan 8.360 nan 0.000 0.382 292 I N -3.136 117.362 120.570 -0.120 0.000 3.067 292 I HA 0.669 4.846 4.170 0.012 0.000 0.312 292 I C 0.455 176.489 176.117 -0.138 0.000 1.073 292 I CA -0.960 60.214 61.300 -0.209 0.000 1.016 292 I CB 2.045 39.767 38.000 -0.464 0.000 1.227 292 I HN 0.001 nan 8.210 nan 0.000 0.456 293 S N 0.982 116.601 115.700 -0.136 0.000 2.681 293 S HA 0.584 5.061 4.470 0.012 0.000 0.299 293 S C -2.123 172.432 174.600 -0.074 0.000 1.113 293 S CA -1.319 56.834 58.200 -0.080 0.000 1.013 293 S CB 1.482 64.647 63.200 -0.057 0.000 1.076 293 S HN 0.565 nan 8.310 nan 0.000 0.534 294 P HA -0.091 nan 4.420 nan 0.000 0.217 294 P C 0.790 178.081 177.300 -0.014 0.000 1.148 294 P CA 1.269 64.356 63.100 -0.021 0.000 0.828 294 P CB -0.021 31.674 31.700 -0.008 0.000 0.783 295 E N -0.513 119.677 120.200 -0.016 0.000 2.204 295 E HA -0.159 4.198 4.350 0.012 0.000 0.194 295 E C 1.961 178.562 176.600 0.001 0.000 0.989 295 E CA 0.914 57.312 56.400 -0.003 0.000 0.824 295 E CB -0.720 28.979 29.700 -0.002 0.000 0.756 295 E HN 0.433 nan 8.360 nan 0.000 0.477 296 Q N 0.096 119.876 119.800 -0.034 0.000 2.436 296 Q HA 0.009 4.356 4.340 0.012 0.000 0.209 296 Q C -0.088 175.934 176.000 0.036 0.000 0.965 296 Q CA 0.239 56.023 55.803 -0.032 0.000 0.910 296 Q CB 0.325 28.936 28.738 -0.212 0.000 0.980 296 Q HN 0.101 nan 8.270 nan 0.000 0.491 297 V N 1.555 121.486 119.914 0.029 0.000 2.397 297 V HA 0.052 4.178 4.120 0.012 0.000 0.262 297 V C 0.816 176.978 176.094 0.114 0.000 1.047 297 V CA 0.368 62.719 62.300 0.085 0.000 1.003 297 V CB 0.714 32.568 31.823 0.053 0.000 1.037 297 V HN 0.227 nan 8.190 nan 0.000 0.480 298 A N 4.927 127.848 122.820 0.167 0.000 2.147 298 A HA 0.255 4.582 4.320 0.012 0.000 0.211 298 A C 0.380 178.096 177.584 0.221 0.000 1.160 298 A CA 0.492 52.625 52.037 0.160 0.000 0.781 298 A CB 0.196 19.287 19.000 0.152 0.000 0.842 298 A HN 0.771 nan 8.150 nan 0.000 0.475 299 Y N -1.559 118.785 120.300 0.073 0.000 2.519 299 Y HA 0.515 5.072 4.550 0.013 0.000 0.336 299 Y C -1.815 174.132 175.900 0.077 0.000 1.089 299 Y CA -1.730 56.404 58.100 0.057 0.000 1.025 299 Y CB 1.468 39.956 38.460 0.047 0.000 1.318 299 Y HN -0.149 nan 8.280 nan 0.000 0.452 300 V N 6.379 125.985 119.914 -0.513 0.000 2.407 300 V HA 0.303 4.430 4.120 0.012 0.000 0.291 300 V C -0.466 175.102 176.094 -0.875 0.000 1.018 300 V CA -1.017 60.967 62.300 -0.526 0.000 0.842 300 V CB 1.526 33.259 31.823 -0.149 0.000 0.996 300 V HN 0.796 nan 8.190 nan 0.000 0.426 301 N N 4.204 122.428 118.700 -0.792 0.000 2.439 301 N HA 0.331 5.078 4.740 0.012 0.000 0.243 301 N C 0.144 175.595 175.510 -0.098 0.000 1.088 301 N CA -0.171 52.664 53.050 -0.358 0.000 0.940 301 N CB 1.447 39.841 38.487 -0.156 0.000 1.180 301 N HN 0.823 nan 8.380 nan 0.000 0.505 302 A N 2.796 125.628 122.820 0.019 0.000 2.425 302 A HA -0.007 4.320 4.320 0.012 0.000 0.242 302 A C 1.315 178.923 177.584 0.039 0.000 1.077 302 A CA -0.098 52.001 52.037 0.103 0.000 0.781 302 A CB 0.201 19.394 19.000 0.322 0.000 1.020 302 A HN 0.911 nan 8.150 nan 0.000 0.494 303 H N 1.899 120.877 119.070 -0.154 0.000 2.289 303 H HA -0.078 4.484 4.556 0.011 0.000 0.294 303 H C 1.623 176.856 175.328 -0.157 0.000 1.095 303 H CA 2.071 57.981 56.048 -0.230 0.000 1.256 303 H CB -0.640 28.894 29.762 -0.380 0.000 1.359 303 H HN 1.243 nan 8.280 nan 0.000 0.487 304 G N 0.294 109.011 108.800 -0.138 0.000 2.142 304 G HA2 -0.311 3.656 3.960 0.012 0.000 0.255 304 G HA3 -0.311 3.656 3.960 0.012 0.000 0.255 304 G C 1.047 175.733 174.900 -0.357 0.000 0.803 304 G CA 0.989 45.919 45.100 -0.284 0.000 1.195 304 G HN 0.814 nan 8.290 nan 0.000 0.366 305 T N -2.111 112.181 114.554 -0.436 0.000 3.085 305 T HA 0.295 4.652 4.350 0.012 0.000 0.263 305 T C 1.486 176.114 174.700 -0.120 0.000 1.127 305 T CA 1.129 62.996 62.100 -0.388 0.000 1.103 305 T CB 0.214 68.834 68.868 -0.413 0.000 0.921 305 T HN 1.759 nan 8.240 nan 0.000 0.510 306 S N -0.152 115.471 115.700 -0.128 0.000 3.576 306 S HA -0.142 4.335 4.470 0.012 0.000 0.294 306 S C 0.153 174.766 174.600 0.021 0.000 1.224 306 S CA 0.679 58.847 58.200 -0.053 0.000 0.866 306 S CB -2.069 61.130 63.200 -0.003 0.000 1.017 306 S HN 0.792 nan 8.310 nan 0.000 0.597 307 T N 1.632 116.207 114.554 0.035 0.000 2.875 307 T HA 0.483 4.840 4.350 0.012 0.000 0.284 307 T C -1.461 173.273 174.700 0.057 0.000 0.995 307 T CA -1.446 60.712 62.100 0.096 0.000 1.060 307 T CB 1.440 70.412 68.868 0.174 0.000 0.967 307 T HN 0.007 nan 8.240 nan 0.000 0.476 308 P HA -0.125 nan 4.420 nan 0.000 0.215 308 P C 1.159 178.501 177.300 0.070 0.000 1.157 308 P CA 1.154 64.298 63.100 0.073 0.000 0.874 308 P CB 0.111 31.851 31.700 0.067 0.000 0.790 309 A N -0.948 121.905 122.820 0.056 0.000 1.929 309 A HA -0.197 4.130 4.320 0.012 0.000 0.216 309 A C 2.255 179.867 177.584 0.047 0.000 1.176 309 A CA 1.926 53.983 52.037 0.032 0.000 0.628 309 A CB -1.694 17.320 19.000 0.023 0.000 0.816 309 A HN 0.202 nan 8.150 nan 0.000 0.444 310 N N -0.057 118.689 118.700 0.078 0.000 2.058 310 N HA -0.187 4.560 4.740 0.012 0.000 0.191 310 N C 1.509 177.063 175.510 0.073 0.000 1.037 310 N CA 2.058 55.176 53.050 0.113 0.000 0.848 310 N CB -0.273 38.313 38.487 0.165 0.000 1.021 310 N HN 0.475 nan 8.380 nan 0.000 0.422 311 E N -0.099 120.087 120.200 -0.023 0.000 2.150 311 E HA -0.154 4.203 4.350 0.012 0.000 0.193 311 E C 1.691 178.384 176.600 0.155 0.000 0.985 311 E CA 0.761 57.108 56.400 -0.088 0.000 0.814 311 E CB -0.098 29.344 29.700 -0.430 0.000 0.752 311 E HN 0.322 nan 8.360 nan 0.000 0.466 312 K N 0.373 120.883 120.400 0.183 0.000 2.001 312 K HA -0.151 4.176 4.320 0.012 0.000 0.214 312 K C 1.987 178.654 176.600 0.113 0.000 1.050 312 K CA 2.085 58.491 56.287 0.197 0.000 0.934 312 K CB -0.953 31.543 32.500 -0.007 0.000 0.718 312 K HN 0.165 nan 8.250 nan 0.000 0.443 313 G N -0.116 108.710 108.800 0.043 0.000 2.421 313 G HA2 -0.232 3.735 3.960 0.012 0.000 0.217 313 G HA3 -0.232 3.735 3.960 0.012 0.000 0.217 313 G C 1.514 176.440 174.900 0.044 0.000 1.143 313 G CA 0.789 45.891 45.100 0.003 0.000 0.784 313 G HN 0.583 nan 8.290 nan 0.000 0.541 314 E N 0.417 120.689 120.200 0.119 0.000 2.072 314 E HA -0.130 4.227 4.350 0.012 0.000 0.191 314 E C 2.532 179.295 176.600 0.270 0.000 0.985 314 E CA 1.240 57.783 56.400 0.238 0.000 0.801 314 E CB -0.255 29.681 29.700 0.393 0.000 0.750 314 E HN 0.335 nan 8.360 nan 0.000 0.452 315 S N -0.461 115.429 115.700 0.316 0.000 2.356 315 S HA -0.118 4.359 4.470 0.012 0.000 0.223 315 S C 2.064 176.772 174.600 0.181 0.000 1.032 315 S CA 1.570 59.949 58.200 0.297 0.000 1.005 315 S CB -0.794 62.610 63.200 0.341 0.000 0.867 315 S HN 0.488 nan 8.310 nan 0.000 0.449 316 G N 0.723 109.613 108.800 0.151 0.000 2.469 316 G HA2 -0.127 3.840 3.960 0.012 0.000 0.219 316 G HA3 -0.127 3.840 3.960 0.012 0.000 0.219 316 G C 1.639 176.581 174.900 0.070 0.000 1.150 316 G CA 1.134 46.291 45.100 0.095 0.000 0.763 316 G HN 0.732 nan 8.290 nan 0.000 0.561 317 A N 0.445 123.306 122.820 0.068 0.000 1.929 317 A HA 0.193 4.520 4.320 0.012 0.000 0.216 317 A C 2.393 180.022 177.584 0.074 0.000 1.176 317 A CA 1.014 53.079 52.037 0.047 0.000 0.628 317 A CB -0.240 18.769 19.000 0.016 0.000 0.816 317 A HN 0.368 nan 8.150 nan 0.000 0.444 318 I N -0.349 120.288 120.570 0.111 0.000 2.179 318 I HA -0.220 3.957 4.170 0.012 0.000 0.242 318 I C 2.347 178.504 176.117 0.067 0.000 1.088 318 I CA 1.178 62.537 61.300 0.099 0.000 1.357 318 I CB -0.415 37.657 38.000 0.120 0.000 1.051 318 I HN 0.140 nan 8.210 nan 0.000 0.409 319 V N 1.168 121.123 119.914 0.068 0.000 2.287 319 V HA -0.317 3.810 4.120 0.012 0.000 0.248 319 V C 2.730 178.847 176.094 0.039 0.000 1.053 319 V CA 2.113 64.444 62.300 0.051 0.000 1.027 319 V CB -1.058 30.800 31.823 0.057 0.000 0.646 319 V HN 0.517 nan 8.190 nan 0.000 0.447 320 A N -0.742 122.101 122.820 0.037 0.000 1.972 320 A HA -0.118 4.209 4.320 0.012 0.000 0.219 320 A C 2.284 179.880 177.584 0.019 0.000 1.169 320 A CA 2.112 54.163 52.037 0.024 0.000 0.635 320 A CB -0.375 18.635 19.000 0.017 0.000 0.810 320 A HN 0.382 nan 8.150 nan 0.000 0.446 321 V N -1.063 118.865 119.914 0.024 0.000 2.672 321 V HA 0.044 4.171 4.120 0.012 0.000 0.242 321 V C 2.116 178.221 176.094 0.018 0.000 1.059 321 V CA 1.220 63.531 62.300 0.019 0.000 1.081 321 V CB -0.251 31.586 31.823 0.023 0.000 0.752 321 V HN 0.506 nan 8.190 nan 0.000 0.472 322 L N -0.471 120.767 121.223 0.026 0.000 2.556 322 L HA 0.546 4.892 4.340 0.012 0.000 0.226 322 L C 1.144 178.028 176.870 0.023 0.000 1.089 322 L CA 0.733 55.587 54.840 0.024 0.000 0.864 322 L CB -0.024 42.054 42.059 0.031 0.000 1.067 322 L HN 0.530 nan 8.230 nan 0.000 0.477 323 G N 1.151 109.966 108.800 0.025 0.000 2.685 323 G HA2 -0.234 3.733 3.960 0.012 0.000 0.387 323 G HA3 -0.234 3.733 3.960 0.012 0.000 0.387 323 G C -0.068 174.846 174.900 0.023 0.000 1.324 323 G CA -0.288 44.826 45.100 0.022 0.000 0.878 323 G HN 0.209 nan 8.290 nan 0.000 0.527 324 K N 0.091 120.503 120.400 0.019 0.000 2.397 324 K HA 0.215 4.542 4.320 0.012 0.000 0.202 324 K C 1.301 177.906 176.600 0.009 0.000 1.022 324 K CA 0.454 56.750 56.287 0.016 0.000 1.141 324 K CB 0.615 33.125 32.500 0.016 0.000 0.857 324 K HN 0.475 nan 8.250 nan 0.000 0.514 325 E N 0.576 120.783 120.200 0.012 0.000 2.290 325 E HA 0.001 4.358 4.350 0.012 0.000 0.197 325 E C 0.570 177.179 176.600 0.016 0.000 0.948 325 E CA 0.102 56.508 56.400 0.010 0.000 0.895 325 E CB 0.240 29.947 29.700 0.012 0.000 0.865 325 E HN -0.008 nan 8.360 nan 0.000 0.486 326 V N 4.520 124.450 119.914 0.026 0.000 2.557 326 V HA -0.001 4.126 4.120 0.012 0.000 0.301 326 V C -2.405 173.716 176.094 0.045 0.000 1.026 326 V CA -1.121 61.205 62.300 0.043 0.000 1.137 326 V CB 0.451 32.303 31.823 0.047 0.000 0.917 326 V HN -0.065 nan 8.190 nan 0.000 0.484 327 P HA 0.224 nan 4.420 nan 0.000 0.268 327 P C -1.170 176.220 177.300 0.150 0.000 1.204 327 P CA 0.166 63.320 63.100 0.091 0.000 0.768 327 P CB 0.686 32.447 31.700 0.102 0.000 0.842 328 V N 2.894 122.854 119.914 0.077 0.000 2.638 328 V HA 0.646 4.773 4.120 0.012 0.000 0.306 328 V C -0.095 176.050 176.094 0.085 0.000 1.052 328 V CA -0.405 61.921 62.300 0.043 0.000 0.885 328 V CB 1.920 33.687 31.823 -0.092 0.000 0.999 328 V HN 0.716 nan 8.190 nan 0.000 0.424 329 S N 2.266 118.097 115.700 0.219 0.000 2.579 329 S HA 0.769 5.246 4.470 0.012 0.000 0.272 329 S C -0.810 173.956 174.600 0.277 0.000 1.141 329 S CA -0.657 57.691 58.200 0.246 0.000 0.843 329 S CB 2.104 65.463 63.200 0.265 0.000 1.122 329 S HN 0.870 nan 8.310 nan 0.000 0.468 330 S N 0.880 116.762 115.700 0.303 0.000 2.530 330 S HA 0.488 4.965 4.470 0.012 0.000 0.322 330 S C 0.766 175.503 174.600 0.229 0.000 1.085 330 S CA -0.117 58.227 58.200 0.239 0.000 1.096 330 S CB 0.663 63.996 63.200 0.221 0.000 0.988 330 S HN 1.020 nan 8.310 nan 0.000 0.466 331 T N 2.367 117.038 114.554 0.194 0.000 3.148 331 T HA 0.185 4.542 4.350 0.012 0.000 0.253 331 T C 1.187 176.021 174.700 0.224 0.000 1.134 331 T CA 0.089 62.334 62.100 0.242 0.000 1.051 331 T CB -0.209 68.713 68.868 0.091 0.000 0.959 331 T HN 0.632 nan 8.240 nan 0.000 0.525 332 K N 1.849 122.319 120.400 0.117 0.000 2.362 332 K HA -0.036 4.291 4.320 0.012 0.000 0.200 332 K C 2.513 179.166 176.600 0.089 0.000 1.046 332 K CA 1.139 57.463 56.287 0.060 0.000 0.952 332 K CB -0.142 32.310 32.500 -0.081 0.000 0.753 332 K HN 0.594 nan 8.250 nan 0.000 0.466 333 S N -0.036 115.734 115.700 0.116 0.000 2.442 333 S HA -0.100 4.377 4.470 0.012 0.000 0.236 333 S C 1.582 176.150 174.600 -0.053 0.000 1.007 333 S CA 0.806 59.022 58.200 0.027 0.000 0.965 333 S CB -0.246 62.956 63.200 0.003 0.000 0.773 333 S HN 0.171 nan 8.310 nan 0.000 0.504 334 F N 2.101 122.054 119.950 0.005 0.000 2.399 334 F HA 0.168 4.701 4.527 0.011 0.000 0.282 334 F C 2.933 178.739 175.800 0.010 0.000 1.027 334 F CA 1.090 59.084 58.000 -0.010 0.000 1.333 334 F CB -0.700 38.271 39.000 -0.049 0.000 1.132 334 F HN 0.320 nan 8.300 nan 0.000 0.590 335 T N -2.151 112.551 114.554 0.248 0.000 3.081 335 T HA 0.483 4.840 4.350 0.012 0.000 0.255 335 T C 1.180 175.960 174.700 0.134 0.000 1.113 335 T CA 0.438 62.646 62.100 0.181 0.000 1.082 335 T CB -0.517 68.466 68.868 0.191 0.000 0.939 335 T HN 0.496 nan 8.240 nan 0.000 0.506 336 G N 1.303 110.175 108.800 0.120 0.000 2.782 336 G HA2 -0.187 3.780 3.960 0.012 0.000 0.228 336 G HA3 -0.187 3.780 3.960 0.012 0.000 0.228 336 G C -0.761 174.222 174.900 0.138 0.000 1.372 336 G CA -0.292 44.882 45.100 0.123 0.000 0.862 336 G HN 0.832 nan 8.290 nan 0.000 0.547 337 H N 0.261 119.344 119.070 0.023 0.000 2.640 337 H HA 0.543 5.105 4.556 0.010 0.000 0.297 337 H C 0.997 176.276 175.328 -0.081 0.000 1.073 337 H CA -0.987 54.992 56.048 -0.116 0.000 1.305 337 H CB 0.887 30.424 29.762 -0.375 0.000 1.404 337 H HN 0.347 nan 8.280 nan 0.000 0.459 338 L N 6.187 127.550 121.223 0.233 0.000 2.627 338 L HA -0.011 4.336 4.340 0.012 0.000 0.232 338 L C 0.715 177.620 176.870 0.059 0.000 1.150 338 L CA 0.328 55.237 54.840 0.116 0.000 0.917 338 L CB -0.708 41.421 42.059 0.117 0.000 1.104 338 L HN 0.594 nan 8.230 nan 0.000 0.445 339 L N -0.855 120.352 121.223 -0.027 0.000 5.531 339 L HA -0.349 3.998 4.340 0.012 0.000 0.053 339 L C 1.949 178.832 176.870 0.021 0.000 2.831 339 L CA 2.127 56.854 54.840 -0.189 0.000 1.552 339 L CB -2.149 39.768 42.059 -0.237 0.000 2.889 339 L HN 0.268 nan 8.230 nan 0.000 0.964 340 G N -1.450 107.361 108.800 0.017 0.000 2.509 340 G HA2 0.150 4.116 3.960 0.012 0.000 0.218 340 G HA3 0.150 4.116 3.960 0.012 0.000 0.218 340 G C 1.149 176.093 174.900 0.073 0.000 1.124 340 G CA 1.334 46.463 45.100 0.048 0.000 0.776 340 G HN 0.974 nan 8.290 nan 0.000 0.547 341 A N 0.247 123.118 122.820 0.086 0.000 2.220 341 A HA 0.663 4.990 4.320 0.012 0.000 0.211 341 A C 2.539 180.176 177.584 0.089 0.000 1.176 341 A CA 1.240 53.333 52.037 0.093 0.000 0.834 341 A CB -0.201 18.864 19.000 0.109 0.000 0.868 341 A HN 0.496 nan 8.150 nan 0.000 0.488 342 A N 0.332 123.213 122.820 0.102 0.000 1.884 342 A HA -0.048 4.279 4.320 0.012 0.000 0.219 342 A C 2.385 180.016 177.584 0.077 0.000 1.197 342 A CA 2.210 54.307 52.037 0.099 0.000 0.637 342 A CB -1.471 17.597 19.000 0.114 0.000 0.827 342 A HN 0.791 nan 8.150 nan 0.000 0.450 343 G N -0.966 107.878 108.800 0.073 0.000 2.442 343 G HA2 -0.009 3.958 3.960 0.012 0.000 0.219 343 G HA3 -0.009 3.958 3.960 0.012 0.000 0.219 343 G C 1.736 176.676 174.900 0.066 0.000 1.141 343 G CA 1.640 46.779 45.100 0.067 0.000 0.763 343 G HN 0.893 nan 8.290 nan 0.000 0.554 344 A N 0.085 122.938 122.820 0.055 0.000 1.873 344 A HA 0.089 4.415 4.320 0.012 0.000 0.215 344 A C 2.594 180.178 177.584 0.000 0.000 1.186 344 A CA 1.820 53.879 52.037 0.036 0.000 0.616 344 A CB -0.685 18.340 19.000 0.041 0.000 0.823 344 A HN 0.256 nan 8.150 nan 0.000 0.442 345 V N 0.081 120.005 119.914 0.017 0.000 2.427 345 V HA -0.229 3.898 4.120 0.012 0.000 0.248 345 V C 2.309 178.450 176.094 0.077 0.000 1.051 345 V CA 2.231 64.536 62.300 0.008 0.000 1.048 345 V CB -0.760 31.108 31.823 0.074 0.000 0.666 345 V HN 0.639 nan 8.190 nan 0.000 0.456 346 E N -0.022 120.225 120.200 0.078 0.000 2.285 346 E HA -0.039 4.318 4.350 0.012 0.000 0.194 346 E C 2.266 178.874 176.600 0.013 0.000 0.997 346 E CA 0.916 57.364 56.400 0.079 0.000 0.845 346 E CB -0.220 29.523 29.700 0.071 0.000 0.782 346 E HN 0.605 nan 8.360 nan 0.000 0.491 347 A N 1.050 123.862 122.820 -0.015 0.000 1.898 347 A HA -0.146 4.181 4.320 0.012 0.000 0.216 347 A C 2.115 179.503 177.584 -0.327 0.000 1.181 347 A CA 0.901 52.855 52.037 -0.139 0.000 0.620 347 A CB -0.427 18.603 19.000 0.050 0.000 0.819 347 A HN 0.135 nan 8.150 nan 0.000 0.442 348 I N -0.384 120.032 120.570 -0.256 0.000 2.252 348 I HA -0.204 3.973 4.170 0.012 0.000 0.245 348 I C 2.331 178.358 176.117 -0.151 0.000 1.102 348 I CA 1.035 62.082 61.300 -0.422 0.000 1.385 348 I CB -0.382 37.276 38.000 -0.570 0.000 1.064 348 I HN 0.142 nan 8.210 nan 0.000 0.414 349 V N 0.655 120.625 119.914 0.093 0.000 2.282 349 V HA -0.323 3.804 4.120 0.012 0.000 0.249 349 V C 2.487 178.631 176.094 0.084 0.000 1.057 349 V CA 2.611 65.018 62.300 0.180 0.000 1.032 349 V CB -1.061 30.869 31.823 0.177 0.000 0.645 349 V HN 0.481 nan 8.190 nan 0.000 0.447 350 T N -0.111 114.424 114.554 -0.031 0.000 2.857 350 T HA -0.009 4.348 4.350 0.012 0.000 0.266 350 T C 1.822 176.401 174.700 -0.202 0.000 1.048 350 T CA 1.423 63.498 62.100 -0.041 0.000 1.139 350 T CB -0.205 68.513 68.868 -0.250 0.000 0.874 350 T HN 0.337 nan 8.240 nan 0.000 0.455 351 I N 0.945 121.293 120.570 -0.370 0.000 2.202 351 I HA -0.122 4.055 4.170 0.012 0.000 0.242 351 I C 2.737 178.709 176.117 -0.243 0.000 1.091 351 I CA 1.084 62.193 61.300 -0.318 0.000 1.368 351 I CB -0.282 37.519 38.000 -0.331 0.000 1.058 351 I HN 0.146 nan 8.210 nan 0.000 0.410 352 E N 1.002 121.052 120.200 -0.250 0.000 2.077 352 E HA -0.202 4.155 4.350 0.012 0.000 0.193 352 E C 2.337 178.580 176.600 -0.594 0.000 0.989 352 E CA 1.430 57.591 56.400 -0.399 0.000 0.800 352 E CB -0.273 29.239 29.700 -0.313 0.000 0.746 352 E HN 0.495 nan 8.360 nan 0.000 0.452 353 A N 1.172 123.820 122.820 -0.285 0.000 1.908 353 A HA -0.179 4.148 4.320 0.012 0.000 0.218 353 A C 2.283 179.806 177.584 -0.103 0.000 1.181 353 A CA 1.670 53.648 52.037 -0.097 0.000 0.627 353 A CB -0.511 18.460 19.000 -0.048 0.000 0.818 353 A HN 0.170 nan 8.150 nan 0.000 0.445 354 M N -1.303 118.230 119.600 -0.112 0.000 2.175 354 M HA -0.124 4.363 4.480 0.012 0.000 0.264 354 M C 2.313 178.523 176.300 -0.150 0.000 1.063 354 M CA 1.416 56.666 55.300 -0.084 0.000 1.119 354 M CB -0.302 32.264 32.600 -0.057 0.000 1.377 354 M HN 0.351 nan 8.290 nan 0.000 0.415 355 R N -0.927 119.402 120.500 -0.287 0.000 2.153 355 R HA -0.047 4.300 4.340 0.012 0.000 0.218 355 R C 1.268 177.260 176.300 -0.513 0.000 1.072 355 R CA 0.728 56.579 56.100 -0.414 0.000 0.990 355 R CB -0.071 29.890 30.300 -0.566 0.000 0.889 355 R HN 0.493 nan 8.270 nan 0.000 0.452 356 H N 0.199 119.130 119.070 -0.231 0.000 2.652 356 H HA 0.193 4.755 4.556 0.011 0.000 0.274 356 H C -0.149 175.221 175.328 0.071 0.000 1.021 356 H CA -0.194 55.787 56.048 -0.111 0.000 1.187 356 H CB 0.392 30.017 29.762 -0.229 0.000 1.505 356 H HN 0.157 nan 8.280 nan 0.000 0.530 357 N N 0.496 119.260 118.700 0.107 0.000 2.705 357 N HA -0.247 4.500 4.740 0.012 0.000 0.255 357 N C -0.835 174.844 175.510 0.282 0.000 1.008 357 N CA 0.788 53.919 53.050 0.136 0.000 0.742 357 N CB -1.757 36.792 38.487 0.103 0.000 0.906 357 N HN 0.286 nan 8.380 nan 0.000 0.541 358 F N -0.351 119.656 119.950 0.095 0.000 2.630 358 F HA 0.304 4.838 4.527 0.011 0.000 0.325 358 F C -0.797 175.009 175.800 0.010 0.000 1.184 358 F CA -0.747 57.317 58.000 0.106 0.000 1.011 358 F CB 1.352 40.507 39.000 0.258 0.000 1.268 358 F HN -0.164 nan 8.300 nan 0.000 0.480 359 V N 7.838 127.380 119.914 -0.620 0.000 2.389 359 V HA 0.291 4.418 4.120 0.012 0.000 0.264 359 V C -2.024 173.604 176.094 -0.776 0.000 1.049 359 V CA -1.571 60.290 62.300 -0.731 0.000 0.932 359 V CB 0.658 32.121 31.823 -0.601 0.000 1.011 359 V HN 0.535 nan 8.190 nan 0.000 0.475 360 P HA 0.143 nan 4.420 nan 0.000 0.269 360 P C -0.002 177.239 177.300 -0.098 0.000 1.209 360 P CA -0.222 62.755 63.100 -0.204 0.000 0.776 360 P CB 0.458 32.062 31.700 -0.159 0.000 0.876 361 M N 0.086 119.711 119.600 0.041 0.000 2.198 361 M HA 0.324 4.810 4.480 0.012 0.000 0.315 361 M C -0.421 176.043 176.300 0.274 0.000 1.134 361 M CA 0.446 55.819 55.300 0.122 0.000 1.171 361 M CB 0.009 32.690 32.600 0.136 0.000 1.413 361 M HN 0.047 nan 8.290 nan 0.000 0.467 362 T N 2.398 117.088 114.554 0.227 0.000 2.723 362 T HA 0.534 4.891 4.350 0.012 0.000 0.297 362 T C 0.236 175.017 174.700 0.134 0.000 0.925 362 T CA -0.450 61.790 62.100 0.232 0.000 1.030 362 T CB 0.336 69.347 68.868 0.238 0.000 0.905 362 T HN 0.732 nan 8.240 nan 0.000 0.502 363 A N 2.762 125.566 122.820 -0.028 0.000 2.366 363 A HA 0.617 4.944 4.320 0.012 0.000 0.249 363 A C 1.691 179.202 177.584 -0.122 0.000 1.084 363 A CA 0.176 52.076 52.037 -0.229 0.000 0.794 363 A CB -0.607 17.951 19.000 -0.735 0.000 1.034 363 A HN 1.375 nan 8.150 nan 0.000 0.491 364 G N 0.183 108.918 108.800 -0.109 0.000 2.562 364 G HA2 -0.287 3.680 3.960 0.012 0.000 0.241 364 G HA3 -0.287 3.680 3.960 0.012 0.000 0.241 364 G C 0.735 175.605 174.900 -0.049 0.000 1.120 364 G CA 1.014 46.068 45.100 -0.076 0.000 0.673 364 G HN 1.348 nan 8.290 nan 0.000 0.519 365 T N 1.694 116.223 114.554 -0.042 0.000 2.867 365 T HA 0.435 4.792 4.350 0.012 0.000 0.297 365 T C 1.520 176.110 174.700 -0.183 0.000 0.989 365 T CA 1.100 63.134 62.100 -0.110 0.000 1.159 365 T CB 1.192 70.005 68.868 -0.092 0.000 0.928 365 T HN 1.131 nan 8.240 nan 0.000 0.538 366 S N 1.861 117.413 115.700 -0.245 0.000 2.670 366 S HA 0.260 4.737 4.470 0.012 0.000 0.241 366 S C 0.253 174.673 174.600 -0.300 0.000 1.077 366 S CA -0.512 57.582 58.200 -0.177 0.000 0.899 366 S CB 0.533 63.706 63.200 -0.046 0.000 0.835 366 S HN 0.671 nan 8.310 nan 0.000 0.481 367 E N 1.192 121.198 120.200 -0.322 0.000 2.274 367 E HA 0.507 4.864 4.350 0.012 0.000 0.269 367 E C -1.583 174.862 176.600 -0.258 0.000 0.891 367 E CA -0.524 55.722 56.400 -0.258 0.000 0.784 367 E CB 2.472 32.106 29.700 -0.110 0.000 1.225 367 E HN 0.159 nan 8.360 nan 0.000 0.412 368 V N 2.622 122.379 119.914 -0.262 0.000 2.775 368 V HA 0.122 4.248 4.120 0.012 0.000 0.299 368 V C 0.484 176.479 176.094 -0.165 0.000 1.062 368 V CA -0.332 61.864 62.300 -0.173 0.000 1.063 368 V CB 1.597 33.349 31.823 -0.118 0.000 0.994 368 V HN 0.715 nan 8.190 nan 0.000 0.483 369 S N 2.654 118.220 115.700 -0.223 0.000 2.558 369 S HA -0.055 4.422 4.470 0.012 0.000 0.287 369 S C 1.138 175.482 174.600 -0.426 0.000 1.321 369 S CA 0.122 58.075 58.200 -0.413 0.000 1.048 369 S CB 0.290 62.993 63.200 -0.828 0.000 0.844 369 S HN 1.008 nan 8.310 nan 0.000 0.512 370 D N 1.628 121.828 120.400 -0.335 0.000 2.264 370 D HA -0.178 4.469 4.640 0.012 0.000 0.208 370 D C 1.285 177.518 176.300 -0.111 0.000 0.966 370 D CA 1.234 55.139 54.000 -0.158 0.000 0.864 370 D CB -0.424 40.349 40.800 -0.045 0.000 0.933 370 D HN 0.826 nan 8.370 nan 0.000 0.499 371 Y N -0.122 120.199 120.300 0.036 0.000 2.511 371 Y HA 0.366 4.923 4.550 0.011 0.000 0.279 371 Y C 0.902 176.833 175.900 0.052 0.000 1.157 371 Y CA -1.013 57.109 58.100 0.037 0.000 1.300 371 Y CB -0.595 37.884 38.460 0.032 0.000 1.052 371 Y HN -0.182 nan 8.280 nan 0.000 0.529 372 I N 2.582 123.098 120.570 -0.090 0.000 2.379 372 I HA 0.050 4.227 4.170 0.012 0.000 0.290 372 I C 0.465 176.608 176.117 0.043 0.000 1.063 372 I CA 0.373 61.707 61.300 0.056 0.000 1.351 372 I CB 1.133 39.142 38.000 0.015 0.000 1.410 372 I HN 0.323 nan 8.210 nan 0.000 0.505 373 E N 4.505 124.751 120.200 0.078 0.000 2.476 373 E HA 0.184 4.541 4.350 0.012 0.000 0.199 373 E C 0.641 177.255 176.600 0.024 0.000 1.021 373 E CA -0.256 56.173 56.400 0.048 0.000 0.907 373 E CB 0.666 30.402 29.700 0.060 0.000 0.974 373 E HN 0.751 nan 8.360 nan 0.000 0.489 374 A N 1.886 124.715 122.820 0.014 0.000 2.425 374 A HA 0.079 4.406 4.320 0.012 0.000 0.242 374 A C 0.327 177.869 177.584 -0.071 0.000 1.077 374 A CA -0.294 51.727 52.037 -0.028 0.000 0.781 374 A CB 0.155 19.125 19.000 -0.049 0.000 1.020 374 A HN 0.056 nan 8.150 nan 0.000 0.494 375 N N 1.809 120.474 118.700 -0.058 0.000 2.895 375 N HA 0.207 4.954 4.740 0.012 0.000 0.277 375 N C -0.705 174.750 175.510 -0.091 0.000 1.185 375 N CA -0.032 52.986 53.050 -0.053 0.000 1.106 375 N CB -0.413 38.057 38.487 -0.027 0.000 1.422 375 N HN 0.280 nan 8.380 nan 0.000 0.521 376 V N 2.756 122.587 119.914 -0.137 0.000 2.508 376 V HA 0.106 4.233 4.120 0.012 0.000 0.281 376 V C 0.439 176.537 176.094 0.005 0.000 1.041 376 V CA -0.563 61.621 62.300 -0.193 0.000 1.016 376 V CB 1.160 32.794 31.823 -0.317 0.000 0.984 376 V HN 0.188 nan 8.190 nan 0.000 0.478 377 V N 7.393 127.309 119.914 0.004 0.000 2.432 377 V HA 0.522 4.649 4.120 0.012 0.000 0.275 377 V C -0.369 175.785 176.094 0.100 0.000 1.043 377 V CA -0.230 62.056 62.300 -0.022 0.000 0.925 377 V CB 0.545 32.337 31.823 -0.052 0.000 0.985 377 V HN 0.900 nan 8.190 nan 0.000 0.466 378 Y N 1.734 122.016 120.300 -0.030 0.000 2.705 378 Y HA 0.815 5.372 4.550 0.011 0.000 0.332 378 Y C 0.870 176.764 175.900 -0.010 0.000 1.221 378 Y CA -0.363 57.733 58.100 -0.007 0.000 1.059 378 Y CB 1.274 39.733 38.460 -0.002 0.000 1.298 378 Y HN 0.838 nan 8.280 nan 0.000 0.459 379 G N 0.472 109.368 108.800 0.161 0.000 2.708 379 G HA2 -0.213 3.754 3.960 0.012 0.000 0.229 379 G HA3 -0.213 3.754 3.960 0.012 0.000 0.229 379 G C -0.127 174.780 174.900 0.013 0.000 1.236 379 G CA 1.106 46.239 45.100 0.055 0.000 0.749 379 G HN 0.966 nan 8.290 nan 0.000 0.515 380 Q N -0.077 119.710 119.800 -0.023 0.000 2.438 380 Q HA 0.584 4.931 4.340 0.012 0.000 0.272 380 Q C 0.234 176.214 176.000 -0.034 0.000 0.994 380 Q CA 0.596 56.408 55.803 0.016 0.000 0.887 380 Q CB 0.878 29.628 28.738 0.019 0.000 1.432 380 Q HN 1.152 nan 8.270 nan 0.000 0.392 381 G N 1.914 110.707 108.800 -0.011 0.000 2.683 381 G HA2 0.521 4.488 3.960 0.012 0.000 0.260 381 G HA3 0.521 4.488 3.960 0.012 0.000 0.260 381 G C -0.881 173.743 174.900 -0.460 0.000 1.238 381 G CA -0.364 44.498 45.100 -0.397 0.000 0.934 381 G HN 0.514 nan 8.290 nan 0.000 0.534 382 L N -0.004 120.744 121.223 -0.791 0.000 2.410 382 L HA 0.312 4.659 4.340 0.012 0.000 0.270 382 L C -0.422 176.245 176.870 -0.339 0.000 0.983 382 L CA -0.611 54.001 54.840 -0.381 0.000 0.822 382 L CB 2.316 44.216 42.059 -0.265 0.000 1.285 382 L HN 0.621 nan 8.230 nan 0.000 0.409 383 E N 4.214 124.417 120.200 0.005 0.000 2.259 383 E HA 0.413 4.770 4.350 0.012 0.000 0.281 383 E C -0.823 175.804 176.600 0.045 0.000 1.037 383 E CA -0.389 56.100 56.400 0.148 0.000 0.854 383 E CB 1.039 30.851 29.700 0.186 0.000 1.051 383 E HN 0.431 nan 8.360 nan 0.000 0.409 384 K N 1.137 121.568 120.400 0.051 0.000 2.685 384 K HA 0.243 4.570 4.320 0.012 0.000 0.290 384 K C -1.149 175.472 176.600 0.036 0.000 1.018 384 K CA -1.041 55.263 56.287 0.029 0.000 0.860 384 K CB 0.875 33.375 32.500 0.000 0.000 1.498 384 K HN 0.079 nan 8.250 nan 0.000 0.390 385 E N 1.698 121.916 120.200 0.031 0.000 2.376 385 E HA 0.174 4.531 4.350 0.012 0.000 0.266 385 E C -0.210 176.411 176.600 0.035 0.000 1.009 385 E CA 0.040 56.456 56.400 0.027 0.000 0.902 385 E CB 0.638 30.352 29.700 0.023 0.000 0.972 385 E HN 0.454 nan 8.360 nan 0.000 0.439 386 I N 4.330 124.918 120.570 0.031 0.000 2.698 386 I HA 0.141 4.317 4.170 0.012 0.000 0.276 386 I C -1.975 174.167 176.117 0.041 0.000 1.166 386 I CA -1.769 59.567 61.300 0.060 0.000 1.101 386 I CB 1.407 39.446 38.000 0.064 0.000 1.305 386 I HN 0.136 nan 8.210 nan 0.000 0.526 387 P HA -0.010 nan 4.420 nan 0.000 0.222 387 P C -0.618 176.563 177.300 -0.198 0.000 1.153 387 P CA 1.307 64.374 63.100 -0.055 0.000 0.798 387 P CB 0.166 31.899 31.700 0.055 0.000 0.796 388 Y N -1.723 118.627 120.300 0.083 0.000 2.544 388 Y HA 0.659 5.215 4.550 0.010 0.000 0.342 388 Y C -0.386 175.596 175.900 0.137 0.000 1.062 388 Y CA -1.173 56.991 58.100 0.107 0.000 1.023 388 Y CB 1.815 40.322 38.460 0.079 0.000 1.308 388 Y HN -0.248 nan 8.280 nan 0.000 0.457 389 A N 2.445 125.472 122.820 0.346 0.000 2.606 389 A HA 0.887 5.214 4.320 0.012 0.000 0.293 389 A C -1.628 176.124 177.584 0.281 0.000 1.082 389 A CA -0.728 51.476 52.037 0.278 0.000 0.685 389 A CB 1.428 20.607 19.000 0.298 0.000 1.284 389 A HN 0.793 nan 8.150 nan 0.000 0.408 390 I N -1.637 119.019 120.570 0.143 0.000 2.892 390 I HA 0.881 5.058 4.170 0.012 0.000 0.306 390 I C -0.441 175.718 176.117 0.069 0.000 1.078 390 I CA -0.666 60.711 61.300 0.129 0.000 1.032 390 I CB 2.329 40.361 38.000 0.053 0.000 1.229 390 I HN 0.507 nan 8.210 nan 0.000 0.435 391 S N 3.090 118.872 115.700 0.137 0.000 2.605 391 S HA 0.523 5.000 4.470 0.012 0.000 0.308 391 S C -0.968 173.636 174.600 0.007 0.000 1.113 391 S CA -0.715 57.530 58.200 0.075 0.000 1.049 391 S CB 0.747 64.067 63.200 0.200 0.000 1.001 391 S HN 0.717 nan 8.310 nan 0.000 0.480 392 N N 2.480 121.135 118.700 -0.076 0.000 2.487 392 N HA 0.574 5.321 4.740 0.012 0.000 0.292 392 N C -0.562 174.736 175.510 -0.353 0.000 1.108 392 N CA -0.304 52.596 53.050 -0.250 0.000 0.956 392 N CB 1.752 40.034 38.487 -0.342 0.000 1.176 392 N HN 0.741 nan 8.380 nan 0.000 0.484 393 T N -1.831 112.391 114.554 -0.552 0.000 2.933 393 T HA 0.684 5.041 4.350 0.012 0.000 0.305 393 T C -0.996 173.162 174.700 -0.903 0.000 1.092 393 T CA -0.732 61.014 62.100 -0.590 0.000 1.008 393 T CB 0.324 69.106 68.868 -0.143 0.000 1.102 393 T HN 0.312 nan 8.240 nan 0.000 0.469 394 F N 1.263 120.695 119.950 -0.864 0.000 2.824 394 F HA 0.553 5.085 4.527 0.009 0.000 0.375 394 F C 1.037 176.717 175.800 -0.200 0.000 1.190 394 F CA -1.116 56.630 58.000 -0.423 0.000 1.180 394 F CB 1.407 40.218 39.000 -0.314 0.000 1.477 394 F HN 1.020 nan 8.300 nan 0.000 0.542 395 G N 0.848 109.780 108.800 0.219 0.000 2.634 395 G HA2 0.319 4.286 3.960 0.012 0.000 0.255 395 G HA3 0.319 4.286 3.960 0.012 0.000 0.255 395 G C -0.511 174.726 174.900 0.562 0.000 1.205 395 G CA -0.368 44.971 45.100 0.399 0.000 0.884 395 G HN 0.246 nan 8.290 nan 0.000 0.549 396 F N 0.259 120.365 119.950 0.260 0.000 2.572 396 F HA 0.393 4.927 4.527 0.012 0.000 0.370 396 F C 1.553 177.470 175.800 0.195 0.000 1.103 396 F CA 0.560 58.684 58.000 0.207 0.000 1.286 396 F CB 0.769 39.896 39.000 0.211 0.000 1.105 396 F HN 0.852 nan 8.300 nan 0.000 0.583 397 G N 1.108 110.007 108.800 0.166 0.000 2.157 397 G HA2 0.073 4.040 3.960 0.012 0.000 0.239 397 G HA3 0.073 4.040 3.960 0.012 0.000 0.239 397 G C 0.935 175.654 174.900 -0.300 0.000 0.982 397 G CA 0.232 45.296 45.100 -0.059 0.000 0.650 397 G HN 1.861 nan 8.290 nan 0.000 0.527 398 G N -0.817 107.917 108.800 -0.110 0.000 2.143 398 G HA2 -0.255 3.712 3.960 0.012 0.000 0.249 398 G HA3 -0.255 3.712 3.960 0.012 0.000 0.249 398 G C 0.118 174.973 174.900 -0.075 0.000 0.981 398 G CA 0.629 45.678 45.100 -0.086 0.000 0.665 398 G HN 1.362 nan 8.290 nan 0.000 0.528 399 H N 1.162 120.310 119.070 0.129 0.000 2.800 399 H HA 0.288 4.869 4.556 0.042 0.000 0.291 399 H C 0.062 175.486 175.328 0.159 0.000 1.076 399 H CA -0.070 56.052 56.048 0.123 0.000 1.452 399 H CB 0.466 30.302 29.762 0.124 0.000 1.461 399 H HN 0.254 nan 8.280 nan 0.000 0.488 400 N N 1.680 120.537 118.700 0.262 0.000 2.362 400 N HA 0.535 5.282 4.740 0.012 0.000 0.298 400 N C -0.679 174.971 175.510 0.234 0.000 1.048 400 N CA -0.523 52.724 53.050 0.327 0.000 0.858 400 N CB 2.601 41.234 38.487 0.244 0.000 1.218 400 N HN 0.649 nan 8.380 nan 0.000 0.488 401 A N 1.251 124.193 122.820 0.204 0.000 2.459 401 A HA 0.627 4.954 4.320 0.012 0.000 0.296 401 A C -1.197 176.454 177.584 0.111 0.000 1.039 401 A CA -0.564 51.576 52.037 0.172 0.000 0.698 401 A CB 1.123 20.246 19.000 0.204 0.000 1.261 401 A HN 0.324 nan 8.150 nan 0.000 0.405 402 V N 3.080 123.079 119.914 0.141 0.000 2.638 402 V HA 0.510 4.637 4.120 0.012 0.000 0.306 402 V C -0.517 175.628 176.094 0.085 0.000 1.052 402 V CA -0.377 61.974 62.300 0.085 0.000 0.885 402 V CB 1.679 33.548 31.823 0.077 0.000 0.999 402 V HN 0.806 nan 8.190 nan 0.000 0.424 403 L N 3.742 124.955 121.223 -0.017 0.000 2.329 403 L HA 0.879 5.226 4.340 0.012 0.000 0.279 403 L C 0.179 176.835 176.870 -0.357 0.000 1.014 403 L CA -0.578 54.114 54.840 -0.247 0.000 0.814 403 L CB 1.944 43.771 42.059 -0.387 0.000 1.257 403 L HN 0.774 nan 8.230 nan 0.000 0.424 404 A N 3.578 126.124 122.820 -0.457 0.000 2.303 404 A HA 0.825 5.152 4.320 0.012 0.000 0.320 404 A C -1.163 176.148 177.584 -0.454 0.000 1.192 404 A CA -0.309 51.559 52.037 -0.281 0.000 0.821 404 A CB 0.519 19.466 19.000 -0.087 0.000 1.188 404 A HN 0.492 nan 8.150 nan 0.000 0.492 405 F N 0.977 120.955 119.950 0.048 0.000 2.538 405 F HA 0.608 5.141 4.527 0.009 0.000 0.325 405 F C 0.435 176.286 175.800 0.086 0.000 1.066 405 F CA -0.615 57.406 58.000 0.035 0.000 0.946 405 F CB 2.203 41.211 39.000 0.013 0.000 1.199 405 F HN 0.518 nan 8.300 nan 0.000 0.473 406 K N 2.165 122.678 120.400 0.188 0.000 2.292 406 K HA 0.419 4.746 4.320 0.012 0.000 0.257 406 K C -0.427 176.143 176.600 -0.050 0.000 0.940 406 K CA -0.864 55.349 56.287 -0.124 0.000 0.811 406 K CB 1.483 33.895 32.500 -0.147 0.000 1.120 406 K HN 0.748 nan 8.250 nan 0.000 0.428 407 R N 3.692 124.090 120.500 -0.170 0.000 2.537 407 R HA -0.017 4.330 4.340 0.012 0.000 0.280 407 R C -0.743 175.553 176.300 -0.007 0.000 1.058 407 R CA -0.266 55.795 56.100 -0.065 0.000 1.057 407 R CB 0.520 30.751 30.300 -0.115 0.000 0.973 407 R HN 0.641 nan 8.270 nan 0.000 0.438 408 W N 6.876 128.114 121.300 -0.102 0.000 2.335 408 W HA 0.141 4.808 4.660 0.013 0.000 0.306 408 W C -0.851 175.621 176.519 -0.079 0.000 1.216 408 W CA -0.243 57.055 57.345 -0.080 0.000 1.237 408 W CB 0.685 30.110 29.460 -0.058 0.000 1.243 408 W HN 0.739 nan 8.180 nan 0.000 0.493 409 E N 0.000 119.616 120.200 -0.973 0.000 2.725 409 E HA 0.000 4.357 4.350 0.012 0.000 0.291 409 E CA 0.000 55.985 56.400 -0.691 0.000 0.976 409 E CB 0.000 29.473 29.700 -0.378 0.000 0.812 409 E HN 0.000 nan 8.360 nan 0.000 0.440