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 2afk_1_F DATA FIRST_RESID 1 DATA SEQUENCE AMRQCAIYGK GGIGKSTTTQ NLVAALAEMG KKVMIVGCDP KADSTRLILH DATA SEQUENCE SKAQNTIMEM AAEAGTVEDL ELEDVLKAGY GGVKCVESGG PEPGVGCAGR DATA SEQUENCE GVITAINFLE EEGAYEDDLD FVFYDVLGDV VCGGFAMPIR ENKAQEIYIV DATA SEQUENCE CSGEMMAMYA ANNISKGIVK YANSGSVRLG GLICNSRNTD REDELIIALA DATA SEQUENCE NKLGTQMIHF VPRDNVVQRA EIRRMTVIEY DPKAKQADEY RALARKVVDN DATA SEQUENCE KLLVIPNPIT MDE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.497 177.584 -0.146 0.000 1.274 1 A CA 0.000 51.984 52.037 -0.088 0.000 0.836 1 A CB 0.000 18.968 19.000 -0.054 0.000 0.831 2 M N 1.739 121.261 119.600 -0.131 0.000 2.157 2 M HA 0.541 5.021 4.480 0.000 0.000 0.354 2 M C -0.935 175.228 176.300 -0.228 0.000 1.170 2 M CA -0.322 54.880 55.300 -0.163 0.000 1.060 2 M CB 0.674 33.241 32.600 -0.055 0.000 1.615 2 M HN 0.259 nan 8.290 nan 0.000 0.460 3 R N 4.517 124.766 120.500 -0.418 0.000 2.275 3 R HA 0.313 4.653 4.340 0.000 0.000 0.326 3 R C -0.999 175.160 176.300 -0.234 0.000 0.973 3 R CA -0.481 55.394 56.100 -0.375 0.000 0.854 3 R CB 1.307 31.217 30.300 -0.650 0.000 1.156 3 R HN 0.690 nan 8.270 nan 0.000 0.487 4 Q N 2.457 122.204 119.800 -0.089 0.000 2.294 4 Q HA 0.283 4.623 4.340 0.000 0.000 0.257 4 Q C -0.629 175.380 176.000 0.016 0.000 0.955 4 Q CA -0.176 55.633 55.803 0.009 0.000 0.936 4 Q CB 1.420 30.265 28.738 0.178 0.000 1.188 4 Q HN 0.580 nan 8.270 nan 0.000 0.420 5 C N 1.785 121.041 119.300 -0.073 0.000 2.563 5 C HA 0.868 5.328 4.460 0.000 0.000 0.314 5 C C -0.084 175.092 174.990 0.310 0.000 1.199 5 C CA -0.842 58.214 59.018 0.063 0.000 1.564 5 C CB 1.283 29.016 27.740 -0.010 0.000 2.173 5 C HN 0.868 nan 8.230 nan 0.000 0.485 6 A N 2.998 126.032 122.820 0.357 0.000 2.342 6 A HA 0.875 5.195 4.320 0.000 0.000 0.323 6 A C -0.826 177.032 177.584 0.457 0.000 1.125 6 A CA -0.318 51.969 52.037 0.416 0.000 0.785 6 A CB 0.466 19.668 19.000 0.337 0.000 1.221 6 A HN 0.718 nan 8.150 nan 0.000 0.463 7 I N 2.037 122.826 120.570 0.365 0.000 2.377 7 I HA 0.459 4.629 4.170 0.000 0.000 0.293 7 I C -0.752 175.432 176.117 0.112 0.000 0.987 7 I CA -0.345 61.141 61.300 0.311 0.000 1.185 7 I CB 0.505 38.638 38.000 0.222 0.000 1.341 7 I HN 0.640 nan 8.210 nan 0.000 0.455 8 Y N 2.711 123.096 120.300 0.141 0.000 2.693 8 Y HA 0.859 5.409 4.550 0.000 0.000 0.331 8 Y C 0.719 176.668 175.900 0.083 0.000 1.092 8 Y CA -0.695 57.462 58.100 0.094 0.000 1.131 8 Y CB 2.223 40.731 38.460 0.080 0.000 1.318 8 Y HN 0.731 nan 8.280 nan 0.000 0.510 9 G N 0.894 109.832 108.800 0.230 0.000 2.345 9 G HA2 0.255 4.216 3.960 0.000 0.000 0.310 9 G HA3 0.255 4.216 3.960 0.000 0.000 0.310 9 G C -1.887 173.070 174.900 0.096 0.000 1.476 9 G CA -1.408 43.778 45.100 0.144 0.000 0.978 9 G HN 0.484 nan 8.290 nan 0.000 0.656 10 K N 0.138 120.586 120.400 0.078 0.000 2.518 10 K HA 0.482 4.802 4.320 0.000 0.000 0.276 10 K C 1.221 177.838 176.600 0.028 0.000 0.974 10 K CA 0.944 57.265 56.287 0.056 0.000 0.986 10 K CB 0.206 32.734 32.500 0.048 0.000 0.901 10 K HN 1.226 nan 8.250 nan 0.000 0.497 11 G N 1.368 110.178 108.800 0.016 0.000 2.432 11 G HA2 0.363 4.323 3.960 0.000 0.000 0.239 11 G HA3 0.363 4.323 3.960 0.000 0.000 0.239 11 G C 0.642 175.539 174.900 -0.005 0.000 1.291 11 G CA -0.069 45.028 45.100 -0.007 0.000 0.863 11 G HN 1.142 nan 8.290 nan 0.000 0.560 12 G N 0.812 109.604 108.800 -0.014 0.000 2.176 12 G HA2 -0.273 3.687 3.960 0.000 0.000 0.252 12 G HA3 -0.273 3.687 3.960 0.000 0.000 0.252 12 G C 0.757 175.653 174.900 -0.007 0.000 1.024 12 G CA 0.432 45.525 45.100 -0.012 0.000 0.755 12 G HN 0.863 nan 8.290 nan 0.000 0.507 13 I N -0.078 120.490 120.570 -0.003 0.000 3.941 13 I HA 0.395 4.566 4.170 0.000 0.000 0.335 13 I C 1.722 177.839 176.117 0.001 0.000 1.402 13 I CA 0.872 62.173 61.300 0.002 0.000 1.112 13 I CB -0.022 37.986 38.000 0.013 0.000 1.043 13 I HN 0.830 nan 8.210 nan 0.000 0.395 14 G N 1.165 109.962 108.800 -0.005 0.000 2.141 14 G HA2 -0.272 3.688 3.960 0.000 0.000 0.231 14 G HA3 -0.272 3.688 3.960 0.000 0.000 0.231 14 G C 0.950 175.846 174.900 -0.006 0.000 0.984 14 G CA 0.293 45.390 45.100 -0.005 0.000 0.660 14 G HN 0.380 nan 8.290 nan 0.000 0.525 15 K N 0.545 120.941 120.400 -0.006 0.000 2.057 15 K HA -0.049 4.271 4.320 0.000 0.000 0.207 15 K C 2.582 179.163 176.600 -0.032 0.000 1.049 15 K CA 1.695 57.978 56.287 -0.005 0.000 0.931 15 K CB -0.287 32.210 32.500 -0.006 0.000 0.714 15 K HN 0.355 nan 8.250 nan 0.000 0.440 16 S N 0.691 116.366 115.700 -0.042 0.000 2.368 16 S HA -0.108 4.362 4.470 0.000 0.000 0.224 16 S C 2.120 176.671 174.600 -0.082 0.000 1.029 16 S CA 1.612 59.778 58.200 -0.057 0.000 0.988 16 S CB -0.316 62.853 63.200 -0.051 0.000 0.838 16 S HN 0.323 nan 8.310 nan 0.000 0.462 17 T N 2.029 116.538 114.554 -0.075 0.000 2.777 17 T HA -0.069 4.282 4.350 0.000 0.000 0.266 17 T C 2.085 176.682 174.700 -0.171 0.000 1.040 17 T CA 1.631 63.669 62.100 -0.103 0.000 1.141 17 T CB -0.631 68.201 68.868 -0.059 0.000 0.868 17 T HN 0.421 nan 8.240 nan 0.000 0.444 18 T N 1.814 116.302 114.554 -0.110 0.000 2.720 18 T HA -0.120 4.230 4.350 0.000 0.000 0.268 18 T C 2.246 176.806 174.700 -0.234 0.000 1.037 18 T CA 1.696 63.730 62.100 -0.109 0.000 1.144 18 T CB -0.669 68.198 68.868 -0.002 0.000 0.864 18 T HN 0.406 nan 8.240 nan 0.000 0.444 19 T N 2.300 116.735 114.554 -0.197 0.000 2.708 19 T HA -0.110 4.240 4.350 0.000 0.000 0.266 19 T C 2.168 176.666 174.700 -0.335 0.000 1.037 19 T CA 1.132 63.070 62.100 -0.270 0.000 1.146 19 T CB -0.280 68.493 68.868 -0.158 0.000 0.865 19 T HN 0.485 nan 8.240 nan 0.000 0.435 20 Q N 0.627 120.270 119.800 -0.263 0.000 2.079 20 Q HA -0.042 4.298 4.340 0.000 0.000 0.200 20 Q C 2.384 178.196 176.000 -0.313 0.000 0.974 20 Q CA 0.851 56.507 55.803 -0.245 0.000 0.840 20 Q CB -0.149 28.489 28.738 -0.168 0.000 0.898 20 Q HN 0.426 nan 8.270 nan 0.000 0.430 21 N N 0.933 119.363 118.700 -0.450 0.000 2.142 21 N HA -0.137 4.603 4.740 0.000 0.000 0.186 21 N C 1.826 176.992 175.510 -0.573 0.000 1.023 21 N CA 0.812 53.461 53.050 -0.668 0.000 0.852 21 N CB -0.213 37.360 38.487 -1.523 0.000 0.998 21 N HN 0.148 nan 8.380 nan 0.000 0.424 22 L N 1.066 121.968 121.223 -0.534 0.000 2.083 22 L HA -0.054 4.286 4.340 0.000 0.000 0.209 22 L C 1.985 178.597 176.870 -0.431 0.000 1.083 22 L CA 1.249 55.850 54.840 -0.398 0.000 0.752 22 L CB -0.470 41.344 42.059 -0.409 0.000 0.899 22 L HN -0.123 nan 8.230 nan 0.000 0.433 23 V N 0.071 119.697 119.914 -0.481 0.000 2.358 23 V HA -0.224 3.896 4.120 0.000 0.000 0.246 23 V C 2.812 178.726 176.094 -0.300 0.000 1.047 23 V CA 1.463 63.501 62.300 -0.437 0.000 1.035 23 V CB -1.246 30.347 31.823 -0.384 0.000 0.658 23 V HN 0.610 nan 8.190 nan 0.000 0.452 24 A N 0.175 122.843 122.820 -0.253 0.000 1.902 24 A HA -0.137 4.183 4.320 0.000 0.000 0.217 24 A C 2.404 179.877 177.584 -0.186 0.000 1.181 24 A CA 2.120 54.037 52.037 -0.200 0.000 0.623 24 A CB -0.784 18.194 19.000 -0.036 0.000 0.818 24 A HN 0.569 nan 8.150 nan 0.000 0.443 25 A N -1.161 121.568 122.820 -0.153 0.000 1.969 25 A HA 0.057 4.377 4.320 0.000 0.000 0.218 25 A C 2.038 179.538 177.584 -0.141 0.000 1.169 25 A CA 1.568 53.543 52.037 -0.103 0.000 0.635 25 A CB -0.426 18.535 19.000 -0.065 0.000 0.810 25 A HN 0.431 nan 8.150 nan 0.000 0.445 26 L N -0.595 120.504 121.223 -0.207 0.000 2.072 26 L HA 0.013 4.353 4.340 0.000 0.000 0.205 26 L C 2.810 179.582 176.870 -0.164 0.000 1.079 26 L CA 1.813 56.522 54.840 -0.219 0.000 0.752 26 L CB -0.829 41.027 42.059 -0.339 0.000 0.906 26 L HN 0.361 nan 8.230 nan 0.000 0.436 27 A N -1.116 121.589 122.820 -0.192 0.000 1.898 27 A HA -0.238 4.083 4.320 0.000 0.000 0.216 27 A C 2.253 179.731 177.584 -0.176 0.000 1.181 27 A CA 1.486 53.410 52.037 -0.188 0.000 0.620 27 A CB -0.647 18.184 19.000 -0.281 0.000 0.819 27 A HN 0.511 nan 8.150 nan 0.000 0.442 28 E N -0.733 119.354 120.200 -0.189 0.000 2.396 28 E HA -0.126 4.224 4.350 0.000 0.000 0.200 28 E C 1.391 177.958 176.600 -0.055 0.000 1.023 28 E CA 0.873 57.206 56.400 -0.112 0.000 0.857 28 E CB -0.169 29.501 29.700 -0.050 0.000 0.775 28 E HN 0.676 nan 8.360 nan 0.000 0.525 29 M N -1.293 118.273 119.600 -0.057 0.000 2.371 29 M HA 0.203 4.683 4.480 0.000 0.000 0.246 29 M C 1.122 177.414 176.300 -0.013 0.000 1.103 29 M CA 0.606 55.890 55.300 -0.026 0.000 1.010 29 M CB 1.316 33.901 32.600 -0.026 0.000 1.457 29 M HN 0.276 nan 8.290 nan 0.000 0.486 30 G N 0.696 109.481 108.800 -0.026 0.000 2.175 30 G HA2 -0.180 3.781 3.960 0.000 0.000 0.244 30 G HA3 -0.180 3.781 3.960 0.000 0.000 0.244 30 G C -0.025 174.883 174.900 0.013 0.000 0.982 30 G CA -0.310 44.785 45.100 -0.008 0.000 0.641 30 G HN 0.299 nan 8.290 nan 0.000 0.527 31 K N 1.064 121.475 120.400 0.017 0.000 2.276 31 K HA 0.386 4.706 4.320 0.000 0.000 0.283 31 K C 0.248 176.884 176.600 0.060 0.000 1.044 31 K CA -0.230 56.105 56.287 0.080 0.000 0.944 31 K CB 1.058 33.612 32.500 0.091 0.000 1.012 31 K HN 0.084 nan 8.250 nan 0.000 0.472 32 K N 2.373 122.832 120.400 0.100 0.000 2.227 32 K HA 0.323 4.643 4.320 0.000 0.000 0.280 32 K C -0.262 176.409 176.600 0.118 0.000 1.041 32 K CA -0.617 55.709 56.287 0.064 0.000 0.905 32 K CB 1.111 33.635 32.500 0.040 0.000 1.068 32 K HN 0.242 nan 8.250 nan 0.000 0.470 33 V N 3.534 123.489 119.914 0.068 0.000 2.638 33 V HA 0.450 4.570 4.120 0.000 0.000 0.306 33 V C -0.256 175.868 176.094 0.049 0.000 1.052 33 V CA -0.975 61.393 62.300 0.114 0.000 0.885 33 V CB 2.013 33.913 31.823 0.129 0.000 0.999 33 V HN 0.758 nan 8.190 nan 0.000 0.424 34 M N 5.402 125.032 119.600 0.050 0.000 2.294 34 M HA 0.658 5.138 4.480 0.000 0.000 0.335 34 M C -1.615 174.682 176.300 -0.005 0.000 1.079 34 M CA -0.479 54.805 55.300 -0.026 0.000 0.982 34 M CB 1.395 33.932 32.600 -0.106 0.000 1.651 34 M HN 0.617 nan 8.290 nan 0.000 0.437 35 I N 5.420 125.973 120.570 -0.027 0.000 2.330 35 I HA 0.310 4.480 4.170 0.000 0.000 0.289 35 I C -0.857 175.221 176.117 -0.064 0.000 1.001 35 I CA -0.845 60.446 61.300 -0.015 0.000 1.193 35 I CB 1.640 39.624 38.000 -0.026 0.000 1.345 35 I HN 0.404 nan 8.210 nan 0.000 0.461 36 V N 6.066 125.912 119.914 -0.113 0.000 2.333 36 V HA 0.390 4.510 4.120 0.000 0.000 0.274 36 V C 0.823 176.934 176.094 0.028 0.000 1.028 36 V CA -0.539 61.715 62.300 -0.078 0.000 0.851 36 V CB 1.130 32.849 31.823 -0.173 0.000 1.000 36 V HN 0.868 nan 8.190 nan 0.000 0.456 37 G N 3.150 111.972 108.800 0.036 0.000 2.390 37 G HA2 0.379 4.339 3.960 0.000 0.000 0.270 37 G HA3 0.379 4.339 3.960 0.000 0.000 0.270 37 G C -0.072 174.883 174.900 0.093 0.000 1.211 37 G CA -0.215 44.916 45.100 0.051 0.000 0.842 37 G HN 0.822 nan 8.290 nan 0.000 0.519 38 C N 2.885 122.249 119.300 0.106 0.000 3.290 38 C HA 0.428 4.889 4.460 0.000 0.000 0.206 38 C C -0.267 174.802 174.990 0.132 0.000 1.639 38 C CA -1.150 57.962 59.018 0.156 0.000 1.408 38 C CB -1.137 26.729 27.740 0.211 0.000 2.197 38 C HN 0.729 nan 8.230 nan 0.000 0.508 39 D N 0.692 121.143 120.400 0.084 0.000 2.732 39 D HA 0.321 4.961 4.640 0.000 0.000 0.229 39 D C -2.036 174.304 176.300 0.066 0.000 1.152 39 D CA -1.242 52.774 54.000 0.028 0.000 0.854 39 D CB 3.306 44.089 40.800 -0.029 0.000 1.590 39 D HN -0.146 nan 8.370 nan 0.000 0.468 40 P HA -0.092 nan 4.420 nan 0.000 0.215 40 P C -0.095 177.224 177.300 0.032 0.000 1.153 40 P CA 1.322 64.464 63.100 0.070 0.000 0.853 40 P CB 0.115 31.858 31.700 0.072 0.000 0.788 41 K N 0.318 120.725 120.400 0.012 0.000 2.368 41 K HA 0.382 4.702 4.320 0.000 0.000 0.282 41 K C -0.177 176.423 176.600 0.001 0.000 1.035 41 K CA -0.273 56.014 56.287 0.001 0.000 0.973 41 K CB 0.646 33.139 32.500 -0.011 0.000 0.957 41 K HN -0.155 nan 8.250 nan 0.000 0.474 42 A N 4.058 126.878 122.820 -0.001 0.000 3.126 42 A HA 0.044 4.365 4.320 0.000 0.000 0.268 42 A C 0.302 177.878 177.584 -0.012 0.000 1.605 42 A CA -0.538 51.497 52.037 -0.002 0.000 1.305 42 A CB -0.520 18.479 19.000 -0.003 0.000 1.160 42 A HN 0.873 nan 8.150 nan 0.000 0.609 43 D N -0.474 119.916 120.400 -0.017 0.000 2.369 43 D HA 0.017 4.657 4.640 0.000 0.000 0.211 43 D C 1.067 177.349 176.300 -0.031 0.000 1.077 43 D CA 0.601 54.586 54.000 -0.025 0.000 0.842 43 D CB -0.053 40.730 40.800 -0.028 0.000 0.947 43 D HN 0.232 nan 8.370 nan 0.000 0.509 44 S N -0.001 115.683 115.700 -0.026 0.000 2.368 44 S HA -0.087 4.384 4.470 0.000 0.000 0.224 44 S C 1.641 176.214 174.600 -0.045 0.000 1.029 44 S CA 1.810 59.991 58.200 -0.031 0.000 0.988 44 S CB -0.115 63.076 63.200 -0.014 0.000 0.838 44 S HN 0.648 nan 8.310 nan 0.000 0.462 45 T N -1.370 113.158 114.554 -0.045 0.000 3.252 45 T HA 0.362 4.712 4.350 0.000 0.000 0.286 45 T C 0.922 175.583 174.700 -0.065 0.000 1.013 45 T CA -0.449 61.615 62.100 -0.060 0.000 0.914 45 T CB 0.203 69.036 68.868 -0.058 0.000 1.131 45 T HN 0.166 nan 8.240 nan 0.000 0.529 46 R N 0.810 121.279 120.500 -0.052 0.000 2.092 46 R HA 0.131 4.472 4.340 0.000 0.000 0.231 46 R C 1.823 178.096 176.300 -0.045 0.000 1.119 46 R CA 1.044 57.117 56.100 -0.045 0.000 0.970 46 R CB -0.444 29.837 30.300 -0.032 0.000 0.864 46 R HN 0.457 nan 8.270 nan 0.000 0.440 47 L N 0.337 121.532 121.223 -0.046 0.000 2.141 47 L HA -0.135 4.205 4.340 0.000 0.000 0.209 47 L C 2.080 178.926 176.870 -0.040 0.000 1.094 47 L CA 0.637 55.461 54.840 -0.026 0.000 0.763 47 L CB -0.270 41.762 42.059 -0.045 0.000 0.908 47 L HN 0.229 nan 8.230 nan 0.000 0.437 48 I N -0.311 120.203 120.570 -0.094 0.000 3.059 48 I HA -0.115 4.055 4.170 0.000 0.000 0.270 48 I C 2.035 177.965 176.117 -0.311 0.000 1.238 48 I CA 1.283 62.504 61.300 -0.132 0.000 1.478 48 I CB -0.289 37.651 38.000 -0.100 0.000 1.097 48 I HN 0.286 nan 8.210 nan 0.000 0.455 49 L N -0.999 120.046 121.223 -0.296 0.000 2.638 49 L HA 0.143 4.483 4.340 0.000 0.000 0.232 49 L C 0.574 177.268 176.870 -0.294 0.000 1.099 49 L CA 0.147 54.798 54.840 -0.315 0.000 0.883 49 L CB -0.265 41.713 42.059 -0.135 0.000 1.136 49 L HN 0.321 nan 8.230 nan 0.000 0.492 50 H N -1.422 117.639 119.070 -0.014 0.000 3.047 50 H HA -0.184 4.373 4.556 0.000 0.000 0.263 50 H C 0.360 175.675 175.328 -0.023 0.000 1.168 50 H CA 0.409 56.444 56.048 -0.023 0.000 1.152 50 H CB -1.274 28.476 29.762 -0.019 0.000 1.278 50 H HN 0.311 nan 8.280 nan 0.000 0.339 51 S N -0.542 115.187 115.700 0.048 0.000 2.565 51 S HA 0.354 4.825 4.470 0.000 0.000 0.269 51 S C -0.741 173.858 174.600 -0.002 0.000 1.153 51 S CA -1.216 56.998 58.200 0.022 0.000 0.835 51 S CB 1.388 64.599 63.200 0.017 0.000 1.122 51 S HN 0.218 nan 8.310 nan 0.000 0.462 52 K N 1.448 121.845 120.400 -0.005 0.000 2.344 52 K HA 0.288 4.609 4.320 0.000 0.000 0.260 52 K C 0.337 176.928 176.600 -0.016 0.000 0.988 52 K CA 0.078 56.358 56.287 -0.012 0.000 0.909 52 K CB 0.146 32.640 32.500 -0.010 0.000 0.968 52 K HN 0.744 nan 8.250 nan 0.000 0.505 53 A N 2.960 125.769 122.820 -0.018 0.000 2.451 53 A HA 0.080 4.401 4.320 0.000 0.000 0.266 53 A C 0.019 177.594 177.584 -0.015 0.000 1.119 53 A CA 0.068 52.093 52.037 -0.020 0.000 0.786 53 A CB 0.223 19.212 19.000 -0.018 0.000 1.061 53 A HN 0.487 nan 8.150 nan 0.000 0.503 54 Q N 1.292 121.083 119.800 -0.016 0.000 2.451 54 Q HA 0.341 4.681 4.340 0.000 0.000 0.281 54 Q C -0.802 175.188 176.000 -0.017 0.000 1.099 54 Q CA -0.611 55.184 55.803 -0.015 0.000 0.806 54 Q CB 1.717 30.448 28.738 -0.012 0.000 1.419 54 Q HN 0.850 nan 8.270 nan 0.000 0.427 55 N N 0.283 118.971 118.700 -0.019 0.000 2.725 55 N HA -0.126 4.614 4.740 0.000 0.000 0.256 55 N C -0.561 174.932 175.510 -0.029 0.000 1.087 55 N CA 1.194 54.230 53.050 -0.024 0.000 0.690 55 N CB -1.775 36.700 38.487 -0.020 0.000 0.891 55 N HN 0.759 nan 8.380 nan 0.000 0.553 56 T N -2.755 111.782 114.554 -0.029 0.000 2.868 56 T HA 0.531 4.881 4.350 0.000 0.000 0.292 56 T C 1.992 176.657 174.700 -0.058 0.000 1.028 56 T CA -0.744 61.338 62.100 -0.030 0.000 1.059 56 T CB 1.195 70.053 68.868 -0.018 0.000 0.991 56 T HN 0.195 nan 8.240 nan 0.000 0.531 57 I N 0.537 121.065 120.570 -0.071 0.000 2.226 57 I HA -0.167 4.003 4.170 0.000 0.000 0.245 57 I C 2.498 178.530 176.117 -0.143 0.000 1.100 57 I CA 1.172 62.381 61.300 -0.151 0.000 1.374 57 I CB -0.333 37.570 38.000 -0.162 0.000 1.057 57 I HN 0.571 nan 8.210 nan 0.000 0.413 58 M N -0.073 119.478 119.600 -0.081 0.000 2.132 58 M HA -0.168 4.312 4.480 0.000 0.000 0.263 58 M C 2.178 178.442 176.300 -0.060 0.000 1.065 58 M CA 1.679 56.940 55.300 -0.066 0.000 1.122 58 M CB -1.159 31.423 32.600 -0.030 0.000 1.365 58 M HN 0.237 nan 8.290 nan 0.000 0.411 59 E N -0.533 119.638 120.200 -0.048 0.000 2.072 59 E HA -0.134 4.216 4.350 0.000 0.000 0.191 59 E C 2.115 178.684 176.600 -0.051 0.000 0.985 59 E CA 0.900 57.276 56.400 -0.040 0.000 0.801 59 E CB 0.056 29.739 29.700 -0.028 0.000 0.750 59 E HN 0.315 nan 8.360 nan 0.000 0.452 60 M N 0.114 119.674 119.600 -0.068 0.000 2.117 60 M HA -0.129 4.351 4.480 0.000 0.000 0.262 60 M C 2.404 178.650 176.300 -0.089 0.000 1.065 60 M CA 1.144 56.399 55.300 -0.075 0.000 1.114 60 M CB -0.813 31.733 32.600 -0.090 0.000 1.361 60 M HN 0.097 nan 8.290 nan 0.000 0.408 61 A N -0.126 122.623 122.820 -0.119 0.000 1.969 61 A HA 0.053 4.373 4.320 0.000 0.000 0.218 61 A C 2.379 179.922 177.584 -0.069 0.000 1.169 61 A CA 1.763 53.730 52.037 -0.117 0.000 0.635 61 A CB -0.719 18.190 19.000 -0.151 0.000 0.810 61 A HN 0.481 nan 8.150 nan 0.000 0.445 62 A N -0.092 122.695 122.820 -0.055 0.000 1.898 62 A HA -0.144 4.176 4.320 0.000 0.000 0.216 62 A C 1.919 179.485 177.584 -0.030 0.000 1.181 62 A CA 1.549 53.565 52.037 -0.036 0.000 0.620 62 A CB -0.449 18.533 19.000 -0.029 0.000 0.819 62 A HN 0.621 nan 8.150 nan 0.000 0.442 63 E N -0.394 119.787 120.200 -0.032 0.000 2.072 63 E HA -0.074 4.276 4.350 0.000 0.000 0.191 63 E C 2.072 178.659 176.600 -0.022 0.000 0.985 63 E CA 0.972 57.357 56.400 -0.025 0.000 0.801 63 E CB -0.208 29.477 29.700 -0.025 0.000 0.750 63 E HN 0.599 nan 8.360 nan 0.000 0.452 64 A N -0.204 122.599 122.820 -0.029 0.000 2.169 64 A HA 0.253 4.573 4.320 0.000 0.000 0.212 64 A C 1.831 179.404 177.584 -0.018 0.000 1.153 64 A CA 1.088 53.112 52.037 -0.022 0.000 0.756 64 A CB -0.087 18.897 19.000 -0.026 0.000 0.813 64 A HN 0.375 nan 8.150 nan 0.000 0.471 65 G N -1.874 106.913 108.800 -0.022 0.000 2.383 65 G HA2 -0.215 3.745 3.960 0.000 0.000 0.229 65 G HA3 -0.215 3.745 3.960 0.000 0.000 0.229 65 G C 0.423 175.313 174.900 -0.017 0.000 1.089 65 G CA 0.572 45.663 45.100 -0.016 0.000 0.640 65 G HN 0.982 nan 8.290 nan 0.000 0.510 66 T N -0.183 114.360 114.554 -0.018 0.000 2.916 66 T HA 0.502 4.852 4.350 0.000 0.000 0.305 66 T C 1.229 175.913 174.700 -0.026 0.000 1.119 66 T CA 0.062 62.154 62.100 -0.013 0.000 1.008 66 T CB 2.376 71.248 68.868 0.006 0.000 1.129 66 T HN 0.489 nan 8.240 nan 0.000 0.480 67 V N 1.669 121.566 119.914 -0.028 0.000 2.626 67 V HA -0.084 4.036 4.120 0.000 0.000 0.252 67 V C 2.177 178.309 176.094 0.062 0.000 1.067 67 V CA 1.619 63.882 62.300 -0.061 0.000 1.081 67 V CB -0.614 31.188 31.823 -0.035 0.000 0.686 67 V HN 0.817 nan 8.190 nan 0.000 0.468 68 E N 0.445 120.698 120.200 0.087 0.000 2.268 68 E HA -0.150 4.200 4.350 0.000 0.000 0.195 68 E C 1.323 177.988 176.600 0.109 0.000 0.995 68 E CA 1.027 57.500 56.400 0.123 0.000 0.836 68 E CB -0.169 29.576 29.700 0.075 0.000 0.763 68 E HN 0.610 nan 8.360 nan 0.000 0.491 69 D N -0.152 120.284 120.400 0.060 0.000 2.324 69 D HA 0.030 4.670 4.640 0.000 0.000 0.235 69 D C -0.493 175.834 176.300 0.044 0.000 1.095 69 D CA 0.229 54.255 54.000 0.043 0.000 0.871 69 D CB 0.058 40.866 40.800 0.014 0.000 0.906 69 D HN 0.083 nan 8.370 nan 0.000 0.522 70 L N 1.282 122.553 121.223 0.081 0.000 2.307 70 L HA 0.206 4.546 4.340 0.000 0.000 0.284 70 L C 0.540 177.579 176.870 0.282 0.000 1.023 70 L CA -0.420 54.460 54.840 0.067 0.000 0.810 70 L CB 1.705 43.596 42.059 -0.280 0.000 1.231 70 L HN -0.253 nan 8.230 nan 0.000 0.423 71 E N 2.187 122.501 120.200 0.191 0.000 2.266 71 E HA 0.130 4.481 4.350 0.000 0.000 0.277 71 E C 0.613 177.371 176.600 0.262 0.000 1.018 71 E CA -0.433 56.080 56.400 0.187 0.000 0.840 71 E CB 2.097 31.853 29.700 0.093 0.000 1.082 71 E HN 0.465 nan 8.360 nan 0.000 0.395 72 L N 3.448 124.812 121.223 0.235 0.000 2.056 72 L HA -0.172 4.168 4.340 0.000 0.000 0.207 72 L C 2.149 179.092 176.870 0.122 0.000 1.078 72 L CA 1.671 56.642 54.840 0.219 0.000 0.749 72 L CB -0.184 41.908 42.059 0.055 0.000 0.901 72 L HN 0.527 nan 8.230 nan 0.000 0.433 73 E N -0.991 119.250 120.200 0.067 0.000 2.338 73 E HA -0.257 4.093 4.350 0.000 0.000 0.197 73 E C 1.303 177.925 176.600 0.036 0.000 1.007 73 E CA 1.549 57.971 56.400 0.037 0.000 0.849 73 E CB -0.679 29.034 29.700 0.021 0.000 0.774 73 E HN 0.580 nan 8.360 nan 0.000 0.506 74 D N 0.770 121.198 120.400 0.047 0.000 2.219 74 D HA -0.105 4.535 4.640 0.000 0.000 0.205 74 D C 1.800 178.109 176.300 0.015 0.000 0.970 74 D CA 1.754 55.770 54.000 0.027 0.000 0.851 74 D CB 0.365 41.179 40.800 0.023 0.000 0.943 74 D HN 0.305 nan 8.370 nan 0.000 0.488 75 V N -1.899 118.034 119.914 0.031 0.000 3.605 75 V HA 0.329 4.450 4.120 0.000 0.000 0.284 75 V C 0.108 176.214 176.094 0.020 0.000 1.386 75 V CA -0.468 61.841 62.300 0.015 0.000 1.053 75 V CB -0.011 31.811 31.823 -0.002 0.000 0.857 75 V HN -0.026 nan 8.190 nan 0.000 0.436 76 L N 2.185 123.424 121.223 0.026 0.000 2.295 76 L HA 0.620 4.960 4.340 0.000 0.000 0.281 76 L C -0.079 176.786 176.870 -0.009 0.000 1.018 76 L CA -0.020 54.823 54.840 0.005 0.000 0.841 76 L CB 0.947 43.008 42.059 0.004 0.000 1.218 76 L HN 0.141 nan 8.230 nan 0.000 0.424 77 K N 3.205 123.593 120.400 -0.019 0.000 2.267 77 K HA 0.912 5.232 4.320 0.000 0.000 0.236 77 K C -0.914 175.666 176.600 -0.033 0.000 1.030 77 K CA -0.893 55.380 56.287 -0.023 0.000 0.930 77 K CB 1.465 33.949 32.500 -0.027 0.000 1.182 77 K HN 0.596 nan 8.250 nan 0.000 0.474 78 A N 0.304 123.105 122.820 -0.032 0.000 2.343 78 A HA 0.650 4.970 4.320 0.000 0.000 0.308 78 A C -0.190 177.368 177.584 -0.044 0.000 1.092 78 A CA -0.468 51.547 52.037 -0.036 0.000 0.751 78 A CB 1.373 20.358 19.000 -0.024 0.000 1.203 78 A HN 0.754 nan 8.150 nan 0.000 0.452 79 G N 0.071 108.835 108.800 -0.061 0.000 2.945 79 G HA2 0.439 4.399 3.960 0.000 0.000 0.156 79 G HA3 0.439 4.399 3.960 0.000 0.000 0.156 79 G C -0.327 174.571 174.900 -0.003 0.000 1.375 79 G CA -0.397 44.651 45.100 -0.087 0.000 1.039 79 G HN 0.876 nan 8.290 nan 0.000 0.586 80 Y N 1.007 121.231 120.300 -0.128 0.000 2.511 80 Y HA 0.378 4.928 4.550 0.000 0.000 0.332 80 Y C 1.185 177.067 175.900 -0.031 0.000 1.177 80 Y CA 0.125 58.208 58.100 -0.028 0.000 1.422 80 Y CB 0.489 38.959 38.460 0.017 0.000 1.271 80 Y HN 1.286 nan 8.280 nan 0.000 0.550 81 G N 3.230 111.947 108.800 -0.139 0.000 2.155 81 G HA2 -0.092 3.868 3.960 0.000 0.000 0.257 81 G HA3 -0.092 3.868 3.960 0.000 0.000 0.257 81 G C 1.107 175.909 174.900 -0.163 0.000 0.983 81 G CA 0.833 45.732 45.100 -0.335 0.000 0.676 81 G HN 2.167 nan 8.290 nan 0.000 0.528 82 G N -2.433 106.322 108.800 -0.075 0.000 2.162 82 G HA2 -0.072 3.888 3.960 0.000 0.000 0.260 82 G HA3 -0.072 3.888 3.960 0.000 0.000 0.260 82 G C 0.618 175.479 174.900 -0.065 0.000 0.976 82 G CA 0.652 45.720 45.100 -0.053 0.000 0.655 82 G HN 1.680 nan 8.290 nan 0.000 0.533 83 V N 1.466 121.323 119.914 -0.095 0.000 2.585 83 V HA 0.186 4.306 4.120 0.000 0.000 0.296 83 V C 1.063 177.117 176.094 -0.066 0.000 1.035 83 V CA 0.352 62.600 62.300 -0.088 0.000 1.084 83 V CB 1.062 32.812 31.823 -0.121 0.000 0.953 83 V HN 0.341 nan 8.190 nan 0.000 0.483 84 K N 3.986 124.353 120.400 -0.055 0.000 2.297 84 K HA 0.398 4.718 4.320 0.000 0.000 0.286 84 K C -0.796 175.769 176.600 -0.058 0.000 1.053 84 K CA -0.343 55.911 56.287 -0.055 0.000 0.940 84 K CB 0.722 33.186 32.500 -0.060 0.000 1.019 84 K HN 0.647 nan 8.250 nan 0.000 0.475 85 C N 3.226 122.493 119.300 -0.054 0.000 2.345 85 C HA 0.509 4.969 4.460 0.000 0.000 0.323 85 C C -0.146 174.820 174.990 -0.039 0.000 1.276 85 C CA -0.939 58.048 59.018 -0.051 0.000 1.543 85 C CB 0.394 28.101 27.740 -0.055 0.000 2.211 85 C HN 0.538 nan 8.230 nan 0.000 0.493 86 V N 2.016 121.909 119.914 -0.035 0.000 2.588 86 V HA 0.625 4.745 4.120 0.000 0.000 0.304 86 V C -0.692 175.402 176.094 -0.000 0.000 1.042 86 V CA -0.467 61.824 62.300 -0.015 0.000 0.877 86 V CB 1.807 33.620 31.823 -0.017 0.000 0.996 86 V HN 0.742 nan 8.190 nan 0.000 0.425 87 E N 1.794 121.999 120.200 0.008 0.000 2.191 87 E HA 0.461 4.812 4.350 0.000 0.000 0.263 87 E C 0.472 177.087 176.600 0.025 0.000 0.881 87 E CA -0.385 56.025 56.400 0.016 0.000 0.757 87 E CB 2.347 32.048 29.700 0.002 0.000 1.147 87 E HN 0.658 nan 8.360 nan 0.000 0.414 88 S N 1.647 117.377 115.700 0.049 0.000 2.356 88 S HA 0.008 4.478 4.470 0.000 0.000 0.223 88 S C 0.979 175.593 174.600 0.023 0.000 1.032 88 S CA 1.124 59.356 58.200 0.053 0.000 1.005 88 S CB -0.192 63.062 63.200 0.089 0.000 0.867 88 S HN 0.867 nan 8.310 nan 0.000 0.449 89 G N -0.660 108.157 108.800 0.030 0.000 2.710 89 G HA2 0.383 4.344 3.960 0.000 0.000 0.668 89 G HA3 0.383 4.344 3.960 0.000 0.000 0.668 89 G C -0.313 174.609 174.900 0.036 0.000 1.320 89 G CA -0.564 44.546 45.100 0.017 0.000 0.860 89 G HN 1.126 nan 8.290 nan 0.000 0.538 90 G N -0.645 108.173 108.800 0.030 0.000 2.451 90 G HA2 0.896 4.856 3.960 0.000 0.000 0.292 90 G HA3 0.896 4.856 3.960 0.000 0.000 0.292 90 G C -3.026 171.893 174.900 0.031 0.000 1.427 90 G CA 0.405 45.532 45.100 0.045 0.000 0.792 90 G HN 1.089 nan 8.290 nan 0.000 0.498 91 P HA 0.346 nan 4.420 nan 0.000 0.278 91 P C -0.143 177.173 177.300 0.026 0.000 1.258 91 P CA -0.404 62.711 63.100 0.025 0.000 0.811 91 P CB 1.191 32.906 31.700 0.025 0.000 1.063 92 E N 1.088 121.299 120.200 0.018 0.000 2.390 92 E HA 0.278 4.628 4.350 0.000 0.000 0.261 92 E C -2.175 174.436 176.600 0.019 0.000 1.076 92 E CA -1.883 54.526 56.400 0.015 0.000 0.905 92 E CB -1.036 28.669 29.700 0.009 0.000 0.984 92 E HN 0.267 nan 8.360 nan 0.000 0.427 93 P HA 0.023 nan 4.420 nan 0.000 0.266 93 P C 0.599 177.912 177.300 0.020 0.000 1.193 93 P CA 1.192 64.304 63.100 0.020 0.000 0.770 93 P CB 0.467 32.174 31.700 0.013 0.000 0.836 94 G N 0.205 109.020 108.800 0.025 0.000 2.184 94 G HA2 -0.188 3.772 3.960 0.000 0.000 0.264 94 G HA3 -0.188 3.772 3.960 0.000 0.000 0.264 94 G C -0.072 174.842 174.900 0.023 0.000 0.975 94 G CA 0.130 45.244 45.100 0.024 0.000 0.642 94 G HN 0.699 nan 8.290 nan 0.000 0.536 95 V N -0.723 119.206 119.914 0.025 0.000 2.971 95 V HA 0.845 4.965 4.120 0.000 0.000 0.309 95 V C 0.838 176.946 176.094 0.023 0.000 1.130 95 V CA 1.210 63.522 62.300 0.021 0.000 0.964 95 V CB 1.629 33.461 31.823 0.015 0.000 1.029 95 V HN 2.353 nan 8.190 nan 0.000 0.427 96 G N 3.325 112.136 108.800 0.018 0.000 2.642 96 G HA2 -0.158 3.802 3.960 0.000 0.000 0.231 96 G HA3 -0.158 3.802 3.960 0.000 0.000 0.231 96 G C -0.225 174.687 174.900 0.020 0.000 1.338 96 G CA -0.004 45.106 45.100 0.016 0.000 0.883 96 G HN 1.956 nan 8.290 nan 0.000 0.570 97 C N 0.660 119.968 119.300 0.013 0.000 2.455 97 C HA 0.787 5.247 4.460 0.000 0.000 0.321 97 C C 1.650 176.639 174.990 -0.001 0.000 1.102 97 C CA 0.476 59.498 59.018 0.006 0.000 1.413 97 C CB 0.072 27.801 27.740 -0.018 0.000 1.952 97 C HN 2.015 nan 8.230 nan 0.000 0.428 98 A N 3.803 126.657 122.820 0.057 0.000 2.067 98 A HA 0.144 4.464 4.320 0.000 0.000 0.219 98 A C 2.104 179.603 177.584 -0.141 0.000 1.158 98 A CA 1.876 53.976 52.037 0.104 0.000 0.661 98 A CB -0.620 18.575 19.000 0.326 0.000 0.801 98 A HN 1.274 nan 8.150 nan 0.000 0.452 99 G N -0.118 108.472 108.800 -0.350 0.000 2.418 99 G HA2 -0.255 3.705 3.960 0.000 0.000 0.217 99 G HA3 -0.255 3.705 3.960 0.000 0.000 0.217 99 G C 1.686 176.312 174.900 -0.455 0.000 1.158 99 G CA 1.168 45.773 45.100 -0.826 0.000 0.771 99 G HN 0.526 nan 8.290 nan 0.000 0.545 100 R N 0.912 121.277 120.500 -0.224 0.000 2.115 100 R HA 0.062 4.402 4.340 0.000 0.000 0.230 100 R C 2.610 178.849 176.300 -0.100 0.000 1.111 100 R CA 1.686 57.706 56.100 -0.133 0.000 0.976 100 R CB -1.082 29.173 30.300 -0.075 0.000 0.870 100 R HN 0.235 nan 8.270 nan 0.000 0.445 101 G N -0.354 108.394 108.800 -0.087 0.000 2.440 101 G HA2 -0.229 3.731 3.960 0.000 0.000 0.218 101 G HA3 -0.229 3.731 3.960 0.000 0.000 0.218 101 G C 1.399 176.287 174.900 -0.019 0.000 1.154 101 G CA 1.094 46.173 45.100 -0.036 0.000 0.767 101 G HN 0.248 nan 8.290 nan 0.000 0.552 102 V N 1.128 121.013 119.914 -0.048 0.000 2.358 102 V HA -0.135 3.985 4.120 0.000 0.000 0.246 102 V C 2.797 178.898 176.094 0.011 0.000 1.047 102 V CA 1.490 63.796 62.300 0.011 0.000 1.035 102 V CB -0.352 31.471 31.823 -0.001 0.000 0.658 102 V HN 0.406 nan 8.190 nan 0.000 0.452 103 I N -0.020 120.522 120.570 -0.047 0.000 2.179 103 I HA -0.246 3.924 4.170 0.000 0.000 0.242 103 I C 2.525 178.656 176.117 0.023 0.000 1.088 103 I CA 1.948 63.235 61.300 -0.023 0.000 1.357 103 I CB -0.724 37.243 38.000 -0.054 0.000 1.051 103 I HN 0.325 nan 8.210 nan 0.000 0.409 104 T N 0.778 115.344 114.554 0.019 0.000 2.737 104 T HA -0.110 4.240 4.350 0.000 0.000 0.265 104 T C 2.083 176.847 174.700 0.107 0.000 1.038 104 T CA 1.394 63.525 62.100 0.050 0.000 1.144 104 T CB -0.313 68.566 68.868 0.018 0.000 0.866 104 T HN 0.466 nan 8.240 nan 0.000 0.434 105 A N 1.671 124.546 122.820 0.091 0.000 1.902 105 A HA -0.052 4.269 4.320 0.000 0.000 0.217 105 A C 2.228 179.948 177.584 0.226 0.000 1.181 105 A CA 1.142 53.266 52.037 0.144 0.000 0.623 105 A CB -0.644 18.415 19.000 0.098 0.000 0.818 105 A HN 0.390 nan 8.150 nan 0.000 0.443 106 I N 0.602 121.285 120.570 0.188 0.000 2.252 106 I HA -0.188 3.982 4.170 0.000 0.000 0.245 106 I C 1.883 178.123 176.117 0.205 0.000 1.102 106 I CA 1.281 62.715 61.300 0.225 0.000 1.385 106 I CB -1.742 36.363 38.000 0.175 0.000 1.064 106 I HN 0.296 nan 8.210 nan 0.000 0.414 107 N N 0.911 119.703 118.700 0.153 0.000 2.149 107 N HA -0.220 4.520 4.740 0.000 0.000 0.188 107 N C 1.819 177.417 175.510 0.146 0.000 1.019 107 N CA 1.135 54.256 53.050 0.119 0.000 0.857 107 N CB -0.645 37.897 38.487 0.093 0.000 0.997 107 N HN 0.313 nan 8.380 nan 0.000 0.426 108 F N 1.663 121.651 119.950 0.063 0.000 2.146 108 F HA -0.009 4.518 4.527 0.000 0.000 0.298 108 F C 1.992 177.840 175.800 0.080 0.000 1.096 108 F CA 0.985 59.019 58.000 0.056 0.000 1.275 108 F CB -0.295 38.729 39.000 0.041 0.000 1.008 108 F HN -0.067 nan 8.300 nan 0.000 0.480 109 L N 0.013 121.300 121.223 0.106 0.000 2.083 109 L HA -0.200 4.140 4.340 0.000 0.000 0.209 109 L C 2.458 179.400 176.870 0.119 0.000 1.083 109 L CA 1.921 56.783 54.840 0.036 0.000 0.752 109 L CB -0.966 41.194 42.059 0.168 0.000 0.899 109 L HN 0.243 nan 8.230 nan 0.000 0.433 110 E N 0.796 121.126 120.200 0.217 0.000 2.031 110 E HA -0.260 4.090 4.350 0.000 0.000 0.193 110 E C 2.064 178.676 176.600 0.018 0.000 0.994 110 E CA 1.671 58.162 56.400 0.152 0.000 0.800 110 E CB 0.078 29.796 29.700 0.031 0.000 0.752 110 E HN 0.637 nan 8.360 nan 0.000 0.447 111 E N 0.043 120.206 120.200 -0.061 0.000 2.072 111 E HA -0.195 4.155 4.350 0.000 0.000 0.191 111 E C 1.897 178.396 176.600 -0.168 0.000 0.985 111 E CA 0.953 57.295 56.400 -0.097 0.000 0.801 111 E CB -0.273 29.378 29.700 -0.082 0.000 0.750 111 E HN 0.145 nan 8.360 nan 0.000 0.452 112 E N 0.601 120.586 120.200 -0.358 0.000 2.401 112 E HA -0.067 4.283 4.350 0.000 0.000 0.199 112 E C 1.102 177.583 176.600 -0.200 0.000 1.023 112 E CA 0.994 57.149 56.400 -0.408 0.000 0.859 112 E CB -0.005 29.157 29.700 -0.897 0.000 0.780 112 E HN 0.571 nan 8.360 nan 0.000 0.523 113 G N 0.421 109.162 108.800 -0.097 0.000 2.182 113 G HA2 -0.313 3.647 3.960 0.000 0.000 0.248 113 G HA3 -0.313 3.647 3.960 0.000 0.000 0.248 113 G C 1.012 175.891 174.900 -0.035 0.000 1.042 113 G CA 0.680 45.769 45.100 -0.018 0.000 0.775 113 G HN 0.432 nan 8.290 nan 0.000 0.501 114 A N -1.001 121.759 122.820 -0.100 0.000 2.015 114 A HA 0.229 4.549 4.320 0.000 0.000 0.219 114 A C 1.858 179.274 177.584 -0.279 0.000 1.163 114 A CA 2.076 53.980 52.037 -0.221 0.000 0.646 114 A CB -0.339 18.461 19.000 -0.334 0.000 0.806 114 A HN 0.721 nan 8.150 nan 0.000 0.448 115 Y N -0.370 119.906 120.300 -0.040 0.000 2.200 115 Y HA -0.133 4.417 4.550 0.000 0.000 0.290 115 Y C 2.356 178.237 175.900 -0.031 0.000 1.137 115 Y CA 1.380 59.460 58.100 -0.032 0.000 1.163 115 Y CB -0.323 38.122 38.460 -0.026 0.000 0.988 115 Y HN 0.376 nan 8.280 nan 0.000 0.518 116 E N 0.643 120.910 120.200 0.112 0.000 2.219 116 E HA -0.183 4.167 4.350 0.000 0.000 0.198 116 E C -0.310 176.300 176.600 0.017 0.000 0.998 116 E CA 0.761 57.191 56.400 0.050 0.000 0.818 116 E CB -0.220 29.497 29.700 0.029 0.000 0.741 116 E HN 0.393 nan 8.360 nan 0.000 0.477 117 D N 2.027 122.424 120.400 -0.006 0.000 2.399 117 D HA -0.038 4.602 4.640 0.000 0.000 0.241 117 D C -0.307 175.989 176.300 -0.008 0.000 1.133 117 D CA 0.097 54.088 54.000 -0.015 0.000 0.890 117 D CB 0.434 41.214 40.800 -0.034 0.000 1.201 117 D HN 0.165 nan 8.370 nan 0.000 0.432 118 D N 1.619 122.016 120.400 -0.004 0.000 2.487 118 D HA 0.082 4.722 4.640 0.000 0.000 0.243 118 D C -0.111 176.190 176.300 0.002 0.000 1.154 118 D CA 0.237 54.237 54.000 0.001 0.000 0.876 118 D CB 0.746 41.547 40.800 0.002 0.000 1.161 118 D HN 0.230 nan 8.370 nan 0.000 0.478 119 L N 0.917 122.145 121.223 0.008 0.000 2.622 119 L HA 0.189 4.530 4.340 0.000 0.000 0.258 119 L C 0.438 177.323 176.870 0.026 0.000 0.996 119 L CA -0.844 54.010 54.840 0.023 0.000 0.858 119 L CB 2.451 44.519 42.059 0.014 0.000 1.449 119 L HN 0.273 nan 8.230 nan 0.000 0.411 120 D N 0.197 120.650 120.400 0.088 0.000 2.431 120 D HA 0.224 4.864 4.640 0.000 0.000 0.235 120 D C -0.580 175.656 176.300 -0.107 0.000 0.980 120 D CA 1.292 55.325 54.000 0.054 0.000 0.912 120 D CB 0.901 41.872 40.800 0.286 0.000 1.056 120 D HN 0.071 nan 8.370 nan 0.000 0.494 121 F N 0.161 120.119 119.950 0.013 0.000 2.588 121 F HA 0.406 4.933 4.527 0.000 0.000 0.310 121 F C -0.320 175.433 175.800 -0.079 0.000 1.082 121 F CA -1.016 56.956 58.000 -0.048 0.000 0.929 121 F CB 2.122 41.154 39.000 0.054 0.000 1.254 121 F HN -0.435 nan 8.300 nan 0.000 0.455 122 V N 2.838 122.729 119.914 -0.037 0.000 2.588 122 V HA 0.487 4.607 4.120 0.000 0.000 0.304 122 V C -1.112 174.807 176.094 -0.291 0.000 1.042 122 V CA -0.905 61.329 62.300 -0.108 0.000 0.877 122 V CB 1.824 33.574 31.823 -0.122 0.000 0.996 122 V HN 0.525 nan 8.190 nan 0.000 0.425 123 F N 3.510 123.395 119.950 -0.109 0.000 2.482 123 F HA 0.635 5.162 4.527 0.000 0.000 0.331 123 F C -0.546 175.169 175.800 -0.142 0.000 1.115 123 F CA -0.615 57.368 58.000 -0.028 0.000 0.955 123 F CB 1.832 40.840 39.000 0.012 0.000 1.136 123 F HN 0.366 nan 8.300 nan 0.000 0.452 124 Y N 1.214 121.660 120.300 0.242 0.000 2.334 124 Y HA 0.286 4.836 4.550 0.000 0.000 0.336 124 Y C -0.408 175.556 175.900 0.107 0.000 0.960 124 Y CA -1.024 57.166 58.100 0.150 0.000 1.164 124 Y CB 1.277 39.809 38.460 0.120 0.000 1.155 124 Y HN 0.435 nan 8.280 nan 0.000 0.478 125 D N 3.378 123.888 120.400 0.183 0.000 2.443 125 D HA 0.382 5.022 4.640 0.000 0.000 0.221 125 D C -0.843 175.455 176.300 -0.003 0.000 1.097 125 D CA -0.131 53.906 54.000 0.061 0.000 0.865 125 D CB 0.680 41.495 40.800 0.026 0.000 1.034 125 D HN 0.214 nan 8.370 nan 0.000 0.511 126 V N 3.942 123.775 119.914 -0.134 0.000 2.904 126 V HA 0.292 4.412 4.120 0.000 0.000 0.305 126 V C 0.868 176.806 176.094 -0.260 0.000 1.067 126 V CA -0.924 61.234 62.300 -0.237 0.000 1.044 126 V CB 1.200 32.673 31.823 -0.583 0.000 1.050 126 V HN 0.524 nan 8.190 nan 0.000 0.475 127 L N 1.346 122.394 121.223 -0.292 0.000 2.466 127 L HA 0.601 4.941 4.340 0.000 0.000 0.257 127 L C 1.437 178.167 176.870 -0.233 0.000 1.189 127 L CA 0.235 54.905 54.840 -0.284 0.000 0.813 127 L CB 0.103 41.907 42.059 -0.426 0.000 1.118 127 L HN 0.638 nan 8.230 nan 0.000 0.471 128 G N 0.187 108.895 108.800 -0.153 0.000 2.459 128 G HA2 -0.168 3.792 3.960 0.000 0.000 0.217 128 G HA3 -0.168 3.792 3.960 0.000 0.000 0.217 128 G C -0.048 174.826 174.900 -0.042 0.000 1.183 128 G CA 0.601 45.655 45.100 -0.075 0.000 0.776 128 G HN 0.769 nan 8.290 nan 0.000 0.552 129 D N -0.013 120.340 120.400 -0.078 0.000 2.359 129 D HA 0.445 5.085 4.640 0.000 0.000 0.230 129 D C -0.405 175.855 176.300 -0.066 0.000 1.118 129 D CA -0.252 53.728 54.000 -0.034 0.000 0.844 129 D CB 1.929 42.712 40.800 -0.029 0.000 1.059 129 D HN -0.068 nan 8.370 nan 0.000 0.493 130 V N 3.973 123.914 119.914 0.045 0.000 2.322 130 V HA 0.033 4.153 4.120 0.000 0.000 0.258 130 V C 1.571 177.775 176.094 0.183 0.000 1.074 130 V CA -0.331 62.048 62.300 0.133 0.000 0.909 130 V CB 0.759 32.739 31.823 0.262 0.000 1.090 130 V HN 0.515 nan 8.190 nan 0.000 0.486 131 V N 1.543 121.601 119.914 0.240 0.000 3.235 131 V HA 0.125 4.245 4.120 0.000 0.000 0.259 131 V C 0.758 176.983 176.094 0.219 0.000 1.133 131 V CA 0.525 62.957 62.300 0.219 0.000 1.128 131 V CB -0.732 31.212 31.823 0.201 0.000 0.757 131 V HN 0.851 nan 8.190 nan 0.000 0.469 132 C N -2.780 116.687 119.300 0.279 0.000 3.320 132 C HA 0.834 5.295 4.460 0.000 0.000 0.335 132 C C 1.814 176.879 174.990 0.126 0.000 1.430 132 C CA -0.161 58.947 59.018 0.149 0.000 1.271 132 C CB 0.988 28.770 27.740 0.069 0.000 1.609 132 C HN 0.382 nan 8.230 nan 0.000 0.457 133 G N 0.354 109.201 108.800 0.078 0.000 2.470 133 G HA2 0.187 4.147 3.960 0.000 0.000 0.220 133 G HA3 0.187 4.147 3.960 0.000 0.000 0.220 133 G C 1.367 176.258 174.900 -0.015 0.000 1.121 133 G CA 1.316 46.464 45.100 0.081 0.000 0.766 133 G HN 1.543 nan 8.290 nan 0.000 0.553 134 G N 0.343 109.064 108.800 -0.131 0.000 2.432 134 G HA2 -0.101 3.859 3.960 0.000 0.000 0.219 134 G HA3 -0.101 3.859 3.960 0.000 0.000 0.219 134 G C 1.291 176.022 174.900 -0.282 0.000 1.135 134 G CA 0.369 45.309 45.100 -0.267 0.000 0.767 134 G HN 0.351 nan 8.290 nan 0.000 0.550 135 F N 0.869 120.840 119.950 0.034 0.000 2.811 135 F HA 0.414 4.941 4.527 0.000 0.000 0.301 135 F C 2.231 178.061 175.800 0.049 0.000 1.151 135 F CA -0.133 57.891 58.000 0.039 0.000 1.412 135 F CB 0.307 39.340 39.000 0.054 0.000 1.113 135 F HN 0.202 nan 8.300 nan 0.000 0.579 136 A N -0.898 121.999 122.820 0.128 0.000 2.500 136 A HA 0.223 4.543 4.320 0.000 0.000 0.267 136 A C 1.803 179.269 177.584 -0.197 0.000 1.290 136 A CA -0.085 51.946 52.037 -0.009 0.000 0.928 136 A CB -0.462 18.502 19.000 -0.061 0.000 1.066 136 A HN 0.204 nan 8.150 nan 0.000 0.516 137 M N 1.074 120.610 119.600 -0.107 0.000 2.117 137 M HA 0.009 4.489 4.480 0.000 0.000 0.262 137 M C -1.240 174.922 176.300 -0.229 0.000 1.065 137 M CA 1.827 57.041 55.300 -0.143 0.000 1.114 137 M CB -0.944 31.615 32.600 -0.068 0.000 1.361 137 M HN 0.128 nan 8.290 nan 0.000 0.408 138 P HA -0.086 nan 4.420 nan 0.000 0.221 138 P C 0.940 177.962 177.300 -0.462 0.000 1.145 138 P CA 1.281 64.013 63.100 -0.614 0.000 0.795 138 P CB -0.532 30.859 31.700 -0.515 0.000 0.775 139 I N -5.608 114.762 120.570 -0.333 0.000 3.941 139 I HA 0.259 4.429 4.170 0.000 0.000 0.335 139 I C 0.684 176.591 176.117 -0.350 0.000 1.402 139 I CA -0.502 60.611 61.300 -0.312 0.000 1.112 139 I CB -0.031 37.804 38.000 -0.276 0.000 1.043 139 I HN -0.270 nan 8.210 nan 0.000 0.395 140 R N 2.148 122.445 120.500 -0.339 0.000 2.652 140 R HA 0.276 4.616 4.340 0.000 0.000 0.271 140 R C 0.164 176.384 176.300 -0.133 0.000 1.129 140 R CA -0.530 55.433 56.100 -0.229 0.000 1.200 140 R CB 0.613 30.810 30.300 -0.172 0.000 1.146 140 R HN 0.283 nan 8.270 nan 0.000 0.581 141 E N 1.360 121.518 120.200 -0.071 0.000 2.392 141 E HA -0.076 4.274 4.350 0.000 0.000 0.264 141 E C -0.084 176.467 176.600 -0.082 0.000 1.024 141 E CA 0.450 56.814 56.400 -0.059 0.000 0.903 141 E CB 0.411 30.091 29.700 -0.032 0.000 0.963 141 E HN 0.602 nan 8.360 nan 0.000 0.432 142 N N 0.596 119.245 118.700 -0.085 0.000 2.967 142 N HA -0.142 4.598 4.740 0.000 0.000 0.241 142 N C 0.034 175.460 175.510 -0.139 0.000 0.983 142 N CA 0.527 53.510 53.050 -0.112 0.000 0.918 142 N CB -0.159 38.255 38.487 -0.121 0.000 1.109 142 N HN 0.297 nan 8.380 nan 0.000 0.567 143 K N 0.736 121.070 120.400 -0.110 0.000 4.055 143 K HA 0.617 4.937 4.320 0.000 0.000 0.274 143 K C 0.283 176.876 176.600 -0.011 0.000 0.996 143 K CA 0.311 56.552 56.287 -0.076 0.000 1.764 143 K CB -0.647 31.736 32.500 -0.195 0.000 3.206 143 K HN 0.076 nan 8.250 nan 0.000 0.889 144 A N 1.936 124.704 122.820 -0.087 0.000 2.425 144 A HA 0.127 4.447 4.320 0.000 0.000 0.249 144 A C 0.808 178.378 177.584 -0.024 0.000 1.084 144 A CA 0.174 52.217 52.037 0.011 0.000 0.781 144 A CB 0.357 19.346 19.000 -0.018 0.000 1.019 144 A HN 0.370 nan 8.150 nan 0.000 0.490 145 Q N 0.360 120.158 119.800 -0.003 0.000 2.324 145 Q HA 0.054 4.394 4.340 0.000 0.000 0.207 145 Q C -0.081 175.896 176.000 -0.039 0.000 0.928 145 Q CA 1.089 56.877 55.803 -0.025 0.000 0.890 145 Q CB 0.300 29.023 28.738 -0.025 0.000 1.001 145 Q HN 0.948 nan 8.270 nan 0.000 0.517 146 E N 0.445 120.624 120.200 -0.034 0.000 2.212 146 E HA 0.634 4.984 4.350 0.000 0.000 0.268 146 E C -0.622 175.891 176.600 -0.144 0.000 0.902 146 E CA -0.525 55.801 56.400 -0.123 0.000 0.779 146 E CB 2.254 31.873 29.700 -0.134 0.000 1.172 146 E HN -0.044 nan 8.360 nan 0.000 0.409 147 I N 2.007 122.416 120.570 -0.268 0.000 2.545 147 I HA 0.319 4.489 4.170 0.000 0.000 0.292 147 I C -1.312 174.606 176.117 -0.333 0.000 1.040 147 I CA -1.088 60.126 61.300 -0.143 0.000 1.068 147 I CB 1.323 39.286 38.000 -0.062 0.000 1.251 147 I HN 0.501 nan 8.210 nan 0.000 0.424 148 Y N 5.816 126.232 120.300 0.194 0.000 2.335 148 Y HA 0.542 5.092 4.550 0.000 0.000 0.338 148 Y C -0.028 175.981 175.900 0.182 0.000 0.977 148 Y CA -0.643 57.560 58.100 0.172 0.000 1.114 148 Y CB 1.573 40.145 38.460 0.186 0.000 1.182 148 Y HN 0.313 nan 8.280 nan 0.000 0.463 149 I N 4.328 125.048 120.570 0.249 0.000 2.321 149 I HA 0.286 4.456 4.170 0.000 0.000 0.291 149 I C -0.644 175.590 176.117 0.195 0.000 0.998 149 I CA -0.847 60.580 61.300 0.212 0.000 1.227 149 I CB 0.968 39.052 38.000 0.140 0.000 1.368 149 I HN 0.257 nan 8.210 nan 0.000 0.466 150 V N 6.429 126.449 119.914 0.176 0.000 2.461 150 V HA 0.290 4.410 4.120 0.000 0.000 0.275 150 V C 0.329 176.481 176.094 0.096 0.000 1.047 150 V CA -0.312 62.063 62.300 0.125 0.000 0.955 150 V CB 0.869 32.750 31.823 0.097 0.000 0.988 150 V HN 1.028 nan 8.190 nan 0.000 0.471 151 C N 2.923 122.270 119.300 0.078 0.000 3.308 151 C HA 1.047 5.507 4.460 0.000 0.000 0.360 151 C C 0.055 175.066 174.990 0.035 0.000 1.695 151 C CA -0.062 58.992 59.018 0.059 0.000 1.366 151 C CB 1.507 29.290 27.740 0.071 0.000 2.121 151 C HN 1.001 nan 8.230 nan 0.000 0.442 152 S N -1.324 114.393 115.700 0.028 0.000 2.727 152 S HA 0.640 5.110 4.470 0.000 0.000 0.278 152 S C 0.455 175.074 174.600 0.031 0.000 1.186 152 S CA 0.262 58.474 58.200 0.019 0.000 0.836 152 S CB 0.663 63.861 63.200 -0.003 0.000 1.186 152 S HN 2.205 nan 8.310 nan 0.000 0.499 153 G N -0.218 108.606 108.800 0.040 0.000 2.848 153 G HA2 0.207 4.167 3.960 0.000 0.000 0.208 153 G HA3 0.207 4.167 3.960 0.000 0.000 0.208 153 G C 0.198 175.096 174.900 -0.003 0.000 1.152 153 G CA 0.022 45.144 45.100 0.037 0.000 0.789 153 G HN 0.698 nan 8.290 nan 0.000 0.531 154 E N -0.562 119.625 120.200 -0.022 0.000 2.345 154 E HA 0.306 4.657 4.350 0.000 0.000 0.259 154 E C 1.178 177.704 176.600 -0.123 0.000 1.117 154 E CA -0.533 55.832 56.400 -0.058 0.000 0.913 154 E CB 1.031 30.703 29.700 -0.046 0.000 1.057 154 E HN 0.029 nan 8.360 nan 0.000 0.432 155 M N 0.952 120.438 119.600 -0.191 0.000 2.099 155 M HA -0.174 4.306 4.480 0.000 0.000 0.262 155 M C 2.353 178.346 176.300 -0.511 0.000 1.067 155 M CA 1.714 56.767 55.300 -0.411 0.000 1.124 155 M CB -0.242 32.118 32.600 -0.401 0.000 1.353 155 M HN 0.634 nan 8.290 nan 0.000 0.410 156 M N -0.532 118.913 119.600 -0.258 0.000 2.229 156 M HA 0.009 4.489 4.480 0.000 0.000 0.264 156 M C 2.136 178.407 176.300 -0.048 0.000 1.063 156 M CA 1.836 57.064 55.300 -0.120 0.000 1.114 156 M CB -0.685 31.893 32.600 -0.037 0.000 1.387 156 M HN 0.122 nan 8.290 nan 0.000 0.420 157 A N 1.327 124.113 122.820 -0.056 0.000 1.873 157 A HA -0.048 4.272 4.320 0.000 0.000 0.215 157 A C 2.167 179.762 177.584 0.020 0.000 1.186 157 A CA 1.888 53.923 52.037 -0.004 0.000 0.616 157 A CB -0.669 18.328 19.000 -0.005 0.000 0.823 157 A HN 0.624 nan 8.150 nan 0.000 0.442 158 M N -1.843 117.747 119.600 -0.017 0.000 2.132 158 M HA -0.099 4.381 4.480 0.000 0.000 0.263 158 M C 2.121 178.512 176.300 0.151 0.000 1.065 158 M CA 1.488 56.812 55.300 0.040 0.000 1.122 158 M CB -0.492 32.115 32.600 0.011 0.000 1.365 158 M HN 0.576 nan 8.290 nan 0.000 0.411 159 Y N -0.339 119.979 120.300 0.031 0.000 2.224 159 Y HA -0.193 4.357 4.550 0.000 0.000 0.289 159 Y C 2.593 178.511 175.900 0.031 0.000 1.146 159 Y CA 0.299 58.416 58.100 0.027 0.000 1.182 159 Y CB -0.306 38.168 38.460 0.024 0.000 0.983 159 Y HN 0.294 nan 8.280 nan 0.000 0.524 160 A N 0.274 123.216 122.820 0.204 0.000 2.015 160 A HA -0.128 4.192 4.320 0.000 0.000 0.219 160 A C 2.351 180.004 177.584 0.115 0.000 1.163 160 A CA 1.403 53.521 52.037 0.136 0.000 0.646 160 A CB -0.809 18.253 19.000 0.104 0.000 0.806 160 A HN 0.426 nan 8.150 nan 0.000 0.448 161 A N 0.105 122.992 122.820 0.112 0.000 1.898 161 A HA -0.193 4.127 4.320 0.000 0.000 0.216 161 A C 2.008 179.638 177.584 0.078 0.000 1.181 161 A CA 1.654 53.747 52.037 0.093 0.000 0.620 161 A CB -0.734 18.319 19.000 0.089 0.000 0.819 161 A HN 0.713 nan 8.150 nan 0.000 0.442 162 N N -0.539 118.214 118.700 0.088 0.000 2.142 162 N HA -0.180 4.560 4.740 0.000 0.000 0.186 162 N C 1.873 177.408 175.510 0.041 0.000 1.023 162 N CA 0.967 54.054 53.050 0.061 0.000 0.852 162 N CB -0.168 38.359 38.487 0.066 0.000 0.998 162 N HN 0.479 nan 8.380 nan 0.000 0.424 163 N N 1.335 120.067 118.700 0.055 0.000 2.166 163 N HA -0.119 4.621 4.740 0.000 0.000 0.186 163 N C 1.751 177.281 175.510 0.034 0.000 1.019 163 N CA 0.842 53.917 53.050 0.041 0.000 0.856 163 N CB -0.071 38.452 38.487 0.060 0.000 0.993 163 N HN 0.359 nan 8.380 nan 0.000 0.426 164 I N 0.281 120.875 120.570 0.041 0.000 2.252 164 I HA -0.184 3.986 4.170 0.000 0.000 0.245 164 I C 2.158 178.249 176.117 -0.043 0.000 1.102 164 I CA 0.662 61.967 61.300 0.010 0.000 1.385 164 I CB -0.275 37.743 38.000 0.031 0.000 1.064 164 I HN 0.024 nan 8.210 nan 0.000 0.414 165 S N 0.628 116.314 115.700 -0.023 0.000 2.399 165 S HA -0.163 4.308 4.470 0.000 0.000 0.231 165 S C 1.923 176.504 174.600 -0.032 0.000 1.022 165 S CA 1.179 59.358 58.200 -0.034 0.000 0.983 165 S CB -0.184 63.008 63.200 -0.012 0.000 0.803 165 S HN 0.373 nan 8.310 nan 0.000 0.480 166 K N 0.779 121.166 120.400 -0.021 0.000 2.057 166 K HA -0.054 4.267 4.320 0.000 0.000 0.207 166 K C 2.393 178.973 176.600 -0.033 0.000 1.049 166 K CA 1.152 57.423 56.287 -0.025 0.000 0.931 166 K CB -0.523 31.966 32.500 -0.018 0.000 0.714 166 K HN 0.428 nan 8.250 nan 0.000 0.440 167 G N 1.306 110.094 108.800 -0.020 0.000 2.432 167 G HA2 -0.216 3.744 3.960 0.000 0.000 0.219 167 G HA3 -0.216 3.744 3.960 0.000 0.000 0.219 167 G C 1.472 176.393 174.900 0.035 0.000 1.135 167 G CA 0.553 45.656 45.100 0.005 0.000 0.767 167 G HN 0.146 nan 8.290 nan 0.000 0.550 168 I N 0.256 120.824 120.570 -0.002 0.000 2.252 168 I HA -0.129 4.042 4.170 0.000 0.000 0.245 168 I C 2.698 178.829 176.117 0.024 0.000 1.102 168 I CA 0.365 61.682 61.300 0.028 0.000 1.385 168 I CB -0.181 37.782 38.000 -0.061 0.000 1.064 168 I HN -0.001 nan 8.210 nan 0.000 0.414 169 V N 1.074 120.970 119.914 -0.030 0.000 2.546 169 V HA -0.332 3.788 4.120 0.000 0.000 0.254 169 V C 2.500 178.539 176.094 -0.090 0.000 1.076 169 V CA 1.774 64.045 62.300 -0.047 0.000 1.087 169 V CB -0.699 31.095 31.823 -0.048 0.000 0.674 169 V HN 0.402 nan 8.190 nan 0.000 0.470 170 K N -0.980 119.312 120.400 -0.181 0.000 2.025 170 K HA -0.164 4.157 4.320 0.000 0.000 0.207 170 K C 2.125 178.536 176.600 -0.315 0.000 1.049 170 K CA 1.727 57.823 56.287 -0.318 0.000 0.933 170 K CB -0.166 32.003 32.500 -0.552 0.000 0.714 170 K HN 0.528 nan 8.250 nan 0.000 0.438 171 Y N -0.016 120.258 120.300 -0.043 0.000 2.395 171 Y HA 0.023 4.573 4.550 0.000 0.000 0.293 171 Y C 2.190 178.061 175.900 -0.047 0.000 1.123 171 Y CA 0.703 58.776 58.100 -0.045 0.000 1.227 171 Y CB -0.455 37.973 38.460 -0.054 0.000 1.012 171 Y HN 0.123 nan 8.280 nan 0.000 0.552 172 A N 0.539 123.408 122.820 0.082 0.000 1.898 172 A HA -0.171 4.149 4.320 0.000 0.000 0.216 172 A C 2.072 179.660 177.584 0.008 0.000 1.181 172 A CA 1.791 53.846 52.037 0.029 0.000 0.620 172 A CB -0.581 18.421 19.000 0.003 0.000 0.819 172 A HN 0.379 nan 8.150 nan 0.000 0.442 173 N N 0.628 119.322 118.700 -0.009 0.000 2.106 173 N HA -0.118 4.622 4.740 0.000 0.000 0.188 173 N C 1.985 177.489 175.510 -0.011 0.000 1.029 173 N CA 1.893 54.933 53.050 -0.017 0.000 0.848 173 N CB -0.482 37.986 38.487 -0.032 0.000 1.007 173 N HN 0.603 nan 8.380 nan 0.000 0.423 174 S N -0.973 114.722 115.700 -0.007 0.000 2.522 174 S HA 0.201 4.671 4.470 0.000 0.000 0.227 174 S C 1.120 175.729 174.600 0.016 0.000 0.986 174 S CA 0.440 58.642 58.200 0.002 0.000 0.929 174 S CB 0.145 63.345 63.200 -0.000 0.000 0.769 174 S HN 0.336 nan 8.310 nan 0.000 0.529 175 G N 0.243 109.058 108.800 0.024 0.000 3.247 175 G HA2 0.536 4.496 3.960 0.000 0.000 0.226 175 G HA3 0.536 4.496 3.960 0.000 0.000 0.226 175 G C 0.206 175.108 174.900 0.003 0.000 1.220 175 G CA 0.008 45.118 45.100 0.017 0.000 0.875 175 G HN 0.160 nan 8.290 nan 0.000 0.606 176 S N -1.053 114.644 115.700 -0.006 0.000 2.497 176 S HA 0.160 4.630 4.470 0.000 0.000 0.221 176 S C 1.001 175.590 174.600 -0.019 0.000 1.037 176 S CA -0.203 57.988 58.200 -0.015 0.000 0.920 176 S CB 0.279 63.464 63.200 -0.025 0.000 0.800 176 S HN 0.356 nan 8.310 nan 0.000 0.505 177 V N 4.166 124.069 119.914 -0.018 0.000 2.726 177 V HA -0.010 4.110 4.120 0.000 0.000 0.304 177 V C 0.388 176.464 176.094 -0.030 0.000 1.115 177 V CA 0.679 62.962 62.300 -0.029 0.000 1.264 177 V CB -0.251 31.557 31.823 -0.024 0.000 0.867 177 V HN 0.304 nan 8.190 nan 0.000 0.498 178 R N 3.162 123.632 120.500 -0.049 0.000 2.771 178 R HA 0.505 4.845 4.340 0.000 0.000 0.274 178 R C -1.083 175.161 176.300 -0.093 0.000 0.987 178 R CA -1.250 54.816 56.100 -0.056 0.000 0.908 178 R CB 1.857 32.130 30.300 -0.045 0.000 1.213 178 R HN 0.531 nan 8.270 nan 0.000 0.468 179 L N 1.814 122.986 121.223 -0.085 0.000 2.313 179 L HA 0.328 4.668 4.340 0.000 0.000 0.282 179 L C 1.170 177.952 176.870 -0.148 0.000 1.092 179 L CA 0.669 55.441 54.840 -0.114 0.000 0.831 179 L CB 1.055 43.075 42.059 -0.065 0.000 1.159 179 L HN 0.870 nan 8.230 nan 0.000 0.442 180 G N 3.188 111.798 108.800 -0.318 0.000 2.395 180 G HA2 0.428 4.388 3.960 0.000 0.000 0.214 180 G HA3 0.428 4.388 3.960 0.000 0.000 0.214 180 G C 0.518 175.358 174.900 -0.100 0.000 1.177 180 G CA 0.660 45.526 45.100 -0.391 0.000 0.794 180 G HN 1.124 nan 8.290 nan 0.000 0.532 181 G N -1.626 107.148 108.800 -0.044 0.000 2.327 181 G HA2 0.386 4.346 3.960 0.000 0.000 0.291 181 G HA3 0.386 4.346 3.960 0.000 0.000 0.291 181 G C -1.837 173.208 174.900 0.241 0.000 1.290 181 G CA -0.955 44.246 45.100 0.168 0.000 0.857 181 G HN 0.328 nan 8.290 nan 0.000 0.520 182 L N 0.328 121.683 121.223 0.220 0.000 2.329 182 L HA 0.642 4.982 4.340 0.000 0.000 0.279 182 L C -0.381 176.610 176.870 0.203 0.000 1.014 182 L CA -0.822 54.137 54.840 0.198 0.000 0.814 182 L CB 1.922 44.065 42.059 0.140 0.000 1.257 182 L HN 0.366 nan 8.230 nan 0.000 0.424 183 I N 2.525 123.206 120.570 0.185 0.000 2.354 183 I HA 0.186 4.356 4.170 0.000 0.000 0.286 183 I C -0.240 175.933 176.117 0.092 0.000 1.007 183 I CA -0.336 61.050 61.300 0.143 0.000 1.167 183 I CB 1.740 39.810 38.000 0.116 0.000 1.320 183 I HN 0.577 nan 8.210 nan 0.000 0.458 184 C N 6.545 125.884 119.300 0.066 0.000 2.281 184 C HA 0.332 4.792 4.460 0.000 0.000 0.336 184 C C 0.333 175.221 174.990 -0.171 0.000 1.217 184 C CA -0.407 58.604 59.018 -0.011 0.000 1.730 184 C CB -0.885 26.897 27.740 0.071 0.000 2.338 184 C HN 0.727 nan 8.230 nan 0.000 0.521 185 N N 3.613 122.238 118.700 -0.125 0.000 2.500 185 N HA 0.209 4.949 4.740 0.000 0.000 0.236 185 N C -0.118 175.263 175.510 -0.214 0.000 1.022 185 N CA 0.290 53.243 53.050 -0.161 0.000 0.935 185 N CB 1.152 39.606 38.487 -0.055 0.000 1.147 185 N HN 0.761 nan 8.380 nan 0.000 0.512 186 S N 2.458 117.906 115.700 -0.419 0.000 2.558 186 S HA 0.057 4.527 4.470 0.000 0.000 0.288 186 S C 0.971 175.497 174.600 -0.122 0.000 1.318 186 S CA 0.014 58.008 58.200 -0.344 0.000 1.056 186 S CB 0.488 63.321 63.200 -0.610 0.000 0.853 186 S HN 0.626 nan 8.310 nan 0.000 0.505 187 R N 2.511 122.992 120.500 -0.032 0.000 2.596 187 R HA 0.324 4.665 4.340 0.000 0.000 0.369 187 R C -0.084 176.232 176.300 0.027 0.000 1.042 187 R CA 0.026 56.123 56.100 -0.006 0.000 1.120 187 R CB -0.720 29.578 30.300 -0.004 0.000 1.353 187 R HN 0.828 nan 8.270 nan 0.000 0.564 188 N N 0.014 118.753 118.700 0.065 0.000 2.754 188 N HA -0.157 4.583 4.740 0.000 0.000 0.248 188 N C -1.035 174.517 175.510 0.069 0.000 1.093 188 N CA 1.492 54.593 53.050 0.085 0.000 0.699 188 N CB -1.496 37.022 38.487 0.051 0.000 1.016 188 N HN 0.238 nan 8.380 nan 0.000 0.552 189 T N 0.875 115.478 114.554 0.082 0.000 2.913 189 T HA 0.086 4.436 4.350 0.000 0.000 0.297 189 T C 0.372 175.097 174.700 0.042 0.000 1.029 189 T CA -0.332 61.800 62.100 0.053 0.000 1.104 189 T CB 1.003 69.903 68.868 0.053 0.000 0.964 189 T HN 0.008 nan 8.240 nan 0.000 0.532 190 D N 2.946 123.358 120.400 0.021 0.000 2.458 190 D HA 0.020 4.661 4.640 0.000 0.000 0.243 190 D C 0.582 176.882 176.300 0.001 0.000 1.146 190 D CA 0.084 54.089 54.000 0.007 0.000 0.877 190 D CB 0.451 41.252 40.800 0.003 0.000 1.176 190 D HN 0.385 nan 8.370 nan 0.000 0.461 191 R N 1.874 122.365 120.500 -0.016 0.000 3.333 191 R HA -0.236 4.104 4.340 0.000 0.000 0.256 191 R C 1.037 177.325 176.300 -0.020 0.000 1.010 191 R CA 0.526 56.609 56.100 -0.029 0.000 0.680 191 R CB -1.930 28.358 30.300 -0.020 0.000 1.102 191 R HN 0.709 nan 8.270 nan 0.000 0.440 192 E N 1.110 121.305 120.200 -0.008 0.000 2.028 192 E HA -0.178 4.172 4.350 0.000 0.000 0.191 192 E C 1.351 177.978 176.600 0.046 0.000 0.988 192 E CA 1.589 58.023 56.400 0.057 0.000 0.799 192 E CB 0.127 29.938 29.700 0.185 0.000 0.755 192 E HN 0.561 nan 8.360 nan 0.000 0.447 193 D N 0.151 120.477 120.400 -0.123 0.000 2.117 193 D HA -0.207 4.433 4.640 0.000 0.000 0.198 193 D C 1.608 177.873 176.300 -0.059 0.000 0.982 193 D CA 0.973 54.895 54.000 -0.130 0.000 0.828 193 D CB -0.467 40.060 40.800 -0.454 0.000 0.967 193 D HN 0.310 nan 8.370 nan 0.000 0.464 194 E N 0.469 120.622 120.200 -0.079 0.000 2.118 194 E HA -0.131 4.219 4.350 0.000 0.000 0.195 194 E C 2.300 178.893 176.600 -0.011 0.000 0.992 194 E CA 0.506 56.879 56.400 -0.044 0.000 0.804 194 E CB -0.132 29.539 29.700 -0.047 0.000 0.741 194 E HN 0.217 nan 8.360 nan 0.000 0.458 195 L N 0.580 121.802 121.223 -0.000 0.000 2.056 195 L HA -0.152 4.188 4.340 0.000 0.000 0.207 195 L C 2.008 178.901 176.870 0.037 0.000 1.078 195 L CA 1.271 56.122 54.840 0.020 0.000 0.749 195 L CB -0.009 42.065 42.059 0.025 0.000 0.901 195 L HN 0.111 nan 8.230 nan 0.000 0.433 196 I N -0.194 120.410 120.570 0.057 0.000 2.500 196 I HA -0.191 3.979 4.170 0.000 0.000 0.252 196 I C 2.439 178.596 176.117 0.067 0.000 1.142 196 I CA 1.290 62.637 61.300 0.078 0.000 1.451 196 I CB -0.719 37.358 38.000 0.128 0.000 1.093 196 I HN 0.306 nan 8.210 nan 0.000 0.430 197 I N 0.827 121.426 120.570 0.049 0.000 2.315 197 I HA -0.210 3.960 4.170 0.000 0.000 0.248 197 I C 2.701 178.840 176.117 0.035 0.000 1.117 197 I CA 1.093 62.417 61.300 0.040 0.000 1.404 197 I CB -0.435 37.574 38.000 0.015 0.000 1.071 197 I HN 0.073 nan 8.210 nan 0.000 0.419 198 A N 0.879 123.716 122.820 0.029 0.000 1.898 198 A HA -0.192 4.128 4.320 0.000 0.000 0.216 198 A C 2.251 179.856 177.584 0.035 0.000 1.181 198 A CA 1.302 53.355 52.037 0.026 0.000 0.620 198 A CB -0.801 18.211 19.000 0.021 0.000 0.819 198 A HN 0.371 nan 8.150 nan 0.000 0.442 199 L N -0.201 121.048 121.223 0.043 0.000 2.187 199 L HA -0.122 4.218 4.340 0.000 0.000 0.213 199 L C 2.561 179.460 176.870 0.050 0.000 1.100 199 L CA 1.890 56.759 54.840 0.049 0.000 0.765 199 L CB -0.574 41.520 42.059 0.058 0.000 0.904 199 L HN 0.364 nan 8.230 nan 0.000 0.437 200 A N -0.590 122.261 122.820 0.051 0.000 1.898 200 A HA -0.219 4.101 4.320 0.000 0.000 0.216 200 A C 2.105 179.713 177.584 0.040 0.000 1.181 200 A CA 1.912 53.979 52.037 0.051 0.000 0.620 200 A CB -0.792 18.242 19.000 0.058 0.000 0.819 200 A HN 0.680 nan 8.150 nan 0.000 0.442 201 N N -0.405 118.316 118.700 0.034 0.000 2.120 201 N HA -0.168 4.572 4.740 0.000 0.000 0.188 201 N C 1.481 177.006 175.510 0.025 0.000 1.024 201 N CA 1.376 54.442 53.050 0.027 0.000 0.852 201 N CB -0.171 38.330 38.487 0.023 0.000 1.003 201 N HN 0.240 nan 8.380 nan 0.000 0.424 202 K N 1.063 121.480 120.400 0.028 0.000 2.218 202 K HA -0.035 4.285 4.320 0.000 0.000 0.205 202 K C 1.632 178.246 176.600 0.024 0.000 1.046 202 K CA 0.832 57.134 56.287 0.026 0.000 0.933 202 K CB -0.095 32.424 32.500 0.031 0.000 0.728 202 K HN 0.249 nan 8.250 nan 0.000 0.454 203 L N -2.532 118.707 121.223 0.026 0.000 2.609 203 L HA 0.204 4.544 4.340 0.000 0.000 0.230 203 L C 1.082 177.963 176.870 0.017 0.000 1.087 203 L CA 0.418 55.271 54.840 0.021 0.000 0.874 203 L CB 0.498 42.573 42.059 0.026 0.000 1.114 203 L HN 0.427 nan 8.230 nan 0.000 0.488 204 G N -0.169 108.643 108.800 0.021 0.000 2.179 204 G HA2 -0.248 3.713 3.960 0.000 0.000 0.220 204 G HA3 -0.248 3.713 3.960 0.000 0.000 0.220 204 G C 0.427 175.341 174.900 0.024 0.000 0.990 204 G CA 0.349 45.460 45.100 0.019 0.000 0.646 204 G HN 0.230 nan 8.290 nan 0.000 0.517 205 T N -0.034 114.539 114.554 0.031 0.000 2.867 205 T HA 0.644 4.994 4.350 0.000 0.000 0.286 205 T C 0.120 174.853 174.700 0.055 0.000 1.022 205 T CA 0.691 62.816 62.100 0.042 0.000 0.933 205 T CB 1.041 69.937 68.868 0.047 0.000 1.280 205 T HN 0.771 nan 8.240 nan 0.000 0.566 206 Q N 0.894 120.739 119.800 0.075 0.000 2.423 206 Q HA 0.473 4.813 4.340 0.000 0.000 0.278 206 Q C -1.107 174.959 176.000 0.109 0.000 1.097 206 Q CA -0.976 54.877 55.803 0.083 0.000 0.809 206 Q CB 1.762 30.552 28.738 0.087 0.000 1.391 206 Q HN 0.746 nan 8.270 nan 0.000 0.428 207 M N 4.828 124.490 119.600 0.104 0.000 2.077 207 M HA 0.164 4.644 4.480 0.000 0.000 0.348 207 M C -0.245 176.139 176.300 0.140 0.000 1.252 207 M CA -0.504 54.871 55.300 0.125 0.000 1.096 207 M CB 0.507 33.171 32.600 0.107 0.000 1.568 207 M HN 0.841 nan 8.290 nan 0.000 0.456 208 I N 2.987 123.669 120.570 0.186 0.000 2.286 208 I HA -0.119 4.051 4.170 0.000 0.000 0.248 208 I C 0.860 177.108 176.117 0.219 0.000 1.115 208 I CA 1.421 62.840 61.300 0.198 0.000 1.392 208 I CB -1.289 36.846 38.000 0.225 0.000 1.065 208 I HN 0.794 nan 8.210 nan 0.000 0.418 209 H N -1.921 117.204 119.070 0.092 0.000 3.037 209 H HA 0.322 4.878 4.556 0.000 0.000 0.336 209 H C -1.446 173.955 175.328 0.121 0.000 1.323 209 H CA -0.833 55.265 56.048 0.084 0.000 1.159 209 H CB 1.650 31.431 29.762 0.031 0.000 1.882 209 H HN -0.140 nan 8.280 nan 0.000 0.535 210 F N 4.309 123.992 119.950 -0.445 0.000 2.402 210 F HA 0.541 5.068 4.527 0.000 0.000 0.355 210 F C -1.320 174.442 175.800 -0.063 0.000 1.123 210 F CA -0.590 57.305 58.000 -0.175 0.000 1.021 210 F CB 0.836 39.725 39.000 -0.184 0.000 1.160 210 F HN 0.296 nan 8.300 nan 0.000 0.451 211 V N 8.809 128.510 119.914 -0.355 0.000 2.304 211 V HA 0.304 4.425 4.120 0.000 0.000 0.269 211 V C -1.990 173.806 176.094 -0.496 0.000 1.036 211 V CA -1.794 60.354 62.300 -0.253 0.000 0.840 211 V CB 0.433 32.163 31.823 -0.155 0.000 1.036 211 V HN 0.594 nan 8.190 nan 0.000 0.466 212 P HA 0.117 nan 4.420 nan 0.000 0.270 212 P C -0.267 176.930 177.300 -0.172 0.000 1.223 212 P CA -0.320 62.640 63.100 -0.233 0.000 0.785 212 P CB 0.755 32.493 31.700 0.063 0.000 0.923 213 R N 2.002 122.439 120.500 -0.105 0.000 2.267 213 R HA 0.249 4.589 4.340 0.000 0.000 0.319 213 R C -0.468 175.820 176.300 -0.021 0.000 1.067 213 R CA 0.058 56.121 56.100 -0.062 0.000 0.936 213 R CB 0.113 30.390 30.300 -0.038 0.000 1.006 213 R HN 0.419 nan 8.270 nan 0.000 0.452 214 D N 2.806 123.198 120.400 -0.013 0.000 2.863 214 D HA 0.124 4.764 4.640 0.000 0.000 0.245 214 D C -0.266 176.048 176.300 0.025 0.000 1.211 214 D CA -0.535 53.470 54.000 0.008 0.000 0.888 214 D CB 1.414 42.216 40.800 0.005 0.000 1.483 214 D HN 0.501 nan 8.370 nan 0.000 0.533 215 N N 2.000 120.716 118.700 0.027 0.000 2.609 215 N HA -0.059 4.681 4.740 0.000 0.000 0.190 215 N C 1.690 177.232 175.510 0.053 0.000 1.157 215 N CA 0.261 53.330 53.050 0.032 0.000 0.918 215 N CB 0.453 38.955 38.487 0.025 0.000 0.978 215 N HN 0.279 nan 8.380 nan 0.000 0.448 216 V N 0.135 120.093 119.914 0.073 0.000 2.626 216 V HA -0.143 3.978 4.120 0.000 0.000 0.252 216 V C 2.298 178.472 176.094 0.133 0.000 1.067 216 V CA 0.867 63.242 62.300 0.125 0.000 1.081 216 V CB -0.220 31.674 31.823 0.119 0.000 0.686 216 V HN 0.069 nan 8.190 nan 0.000 0.468 217 V N -0.360 119.613 119.914 0.098 0.000 2.295 217 V HA -0.341 3.779 4.120 0.000 0.000 0.246 217 V C 2.430 178.541 176.094 0.028 0.000 1.049 217 V CA 2.188 64.540 62.300 0.086 0.000 1.024 217 V CB -0.605 31.270 31.823 0.087 0.000 0.648 217 V HN 0.589 nan 8.190 nan 0.000 0.447 218 Q N -0.692 119.116 119.800 0.014 0.000 2.079 218 Q HA -0.163 4.177 4.340 0.000 0.000 0.200 218 Q C 2.504 178.469 176.000 -0.058 0.000 0.974 218 Q CA 1.370 57.161 55.803 -0.019 0.000 0.840 218 Q CB -0.195 28.536 28.738 -0.012 0.000 0.898 218 Q HN 0.563 nan 8.270 nan 0.000 0.430 219 R N 0.169 120.642 120.500 -0.046 0.000 2.096 219 R HA -0.098 4.242 4.340 0.000 0.000 0.235 219 R C 2.230 178.296 176.300 -0.389 0.000 1.127 219 R CA 1.150 57.170 56.100 -0.133 0.000 0.968 219 R CB -0.311 29.992 30.300 0.005 0.000 0.861 219 R HN 0.193 nan 8.270 nan 0.000 0.440 220 A N 1.081 123.716 122.820 -0.308 0.000 1.969 220 A HA -0.206 4.114 4.320 0.000 0.000 0.218 220 A C 2.025 179.456 177.584 -0.254 0.000 1.169 220 A CA 1.440 53.228 52.037 -0.414 0.000 0.635 220 A CB -0.334 18.672 19.000 0.011 0.000 0.810 220 A HN 0.438 nan 8.150 nan 0.000 0.445 221 E N 0.052 120.163 120.200 -0.149 0.000 2.072 221 E HA -0.154 4.197 4.350 0.000 0.000 0.191 221 E C 1.825 178.357 176.600 -0.114 0.000 0.985 221 E CA 1.226 57.563 56.400 -0.104 0.000 0.801 221 E CB -0.258 29.402 29.700 -0.067 0.000 0.750 221 E HN 0.635 nan 8.360 nan 0.000 0.452 222 I N 0.819 121.308 120.570 -0.134 0.000 2.226 222 I HA -0.255 3.915 4.170 0.000 0.000 0.245 222 I C 2.308 178.348 176.117 -0.129 0.000 1.100 222 I CA 0.892 62.123 61.300 -0.114 0.000 1.374 222 I CB -0.296 37.639 38.000 -0.108 0.000 1.057 222 I HN 0.101 nan 8.210 nan 0.000 0.413 223 R N 1.351 121.728 120.500 -0.204 0.000 2.293 223 R HA -0.047 4.293 4.340 0.000 0.000 0.219 223 R C 0.356 176.586 176.300 -0.116 0.000 1.091 223 R CA 0.343 56.328 56.100 -0.192 0.000 1.004 223 R CB -0.588 29.515 30.300 -0.330 0.000 0.865 223 R HN 0.434 nan 8.270 nan 0.000 0.469 224 R N -0.245 120.200 120.500 -0.091 0.000 3.407 224 R HA -0.152 4.188 4.340 0.000 0.000 0.277 224 R C -0.237 176.085 176.300 0.037 0.000 1.119 224 R CA 1.038 57.123 56.100 -0.024 0.000 0.750 224 R CB -2.079 28.225 30.300 0.007 0.000 1.258 224 R HN 0.347 nan 8.270 nan 0.000 0.432 225 M N -3.776 115.816 119.600 -0.013 0.000 2.683 225 M HA 0.449 4.929 4.480 0.000 0.000 0.274 225 M C 0.064 176.369 176.300 0.010 0.000 1.272 225 M CA -0.987 54.340 55.300 0.045 0.000 0.833 225 M CB 1.751 34.376 32.600 0.042 0.000 1.708 225 M HN -0.045 nan 8.290 nan 0.000 0.463 226 T N -0.113 114.467 114.554 0.043 0.000 2.898 226 T HA 0.301 4.652 4.350 0.000 0.000 0.301 226 T C 0.950 175.694 174.700 0.074 0.000 1.049 226 T CA -0.481 61.630 62.100 0.019 0.000 1.095 226 T CB 0.718 69.615 68.868 0.049 0.000 0.976 226 T HN 0.506 nan 8.240 nan 0.000 0.539 227 V N 5.085 125.043 119.914 0.072 0.000 2.515 227 V HA -0.086 4.034 4.120 0.000 0.000 0.250 227 V C 2.464 178.645 176.094 0.144 0.000 1.058 227 V CA 1.570 63.977 62.300 0.179 0.000 1.064 227 V CB -0.751 31.207 31.823 0.226 0.000 0.675 227 V HN 0.822 nan 8.190 nan 0.000 0.461 228 I N 0.092 120.726 120.570 0.107 0.000 2.252 228 I HA -0.220 3.950 4.170 0.000 0.000 0.245 228 I C 2.597 178.751 176.117 0.061 0.000 1.102 228 I CA 1.928 63.292 61.300 0.106 0.000 1.385 228 I CB -0.242 37.837 38.000 0.132 0.000 1.064 228 I HN 0.387 nan 8.210 nan 0.000 0.414 229 E N 0.089 120.293 120.200 0.008 0.000 2.230 229 E HA -0.220 4.130 4.350 0.000 0.000 0.192 229 E C 2.192 178.748 176.600 -0.073 0.000 0.987 229 E CA 0.522 56.797 56.400 -0.207 0.000 0.841 229 E CB 0.033 29.448 29.700 -0.473 0.000 0.783 229 E HN 0.447 nan 8.360 nan 0.000 0.481 230 Y N 1.310 121.549 120.300 -0.102 0.000 2.200 230 Y HA -0.057 4.493 4.550 0.000 0.000 0.290 230 Y C 0.516 176.382 175.900 -0.057 0.000 1.137 230 Y CA 1.451 59.504 58.100 -0.078 0.000 1.163 230 Y CB 0.420 38.852 38.460 -0.046 0.000 0.988 230 Y HN -0.116 nan 8.280 nan 0.000 0.518 231 D N 0.038 120.306 120.400 -0.219 0.000 2.472 231 D HA 0.168 4.808 4.640 0.000 0.000 0.248 231 D C -2.300 173.933 176.300 -0.111 0.000 1.271 231 D CA -1.512 52.317 54.000 -0.284 0.000 0.888 231 D CB 1.272 41.831 40.800 -0.401 0.000 1.337 231 D HN 0.081 nan 8.370 nan 0.000 0.526 232 P HA -0.125 nan 4.420 nan 0.000 0.221 232 P C 1.104 178.393 177.300 -0.018 0.000 1.150 232 P CA 0.565 63.654 63.100 -0.020 0.000 0.800 232 P CB 0.671 32.362 31.700 -0.015 0.000 0.787 233 K N 0.627 121.001 120.400 -0.044 0.000 2.062 233 K HA 0.071 4.391 4.320 0.000 0.000 0.205 233 K C 1.543 178.123 176.600 -0.033 0.000 1.051 233 K CA 0.551 56.816 56.287 -0.037 0.000 0.941 233 K CB -1.459 31.011 32.500 -0.050 0.000 0.719 233 K HN 0.113 nan 8.250 nan 0.000 0.440 234 A N 2.248 125.039 122.820 -0.049 0.000 2.555 234 A HA -0.069 4.251 4.320 0.000 0.000 0.233 234 A C 1.059 178.636 177.584 -0.011 0.000 1.060 234 A CA 0.271 52.287 52.037 -0.035 0.000 0.759 234 A CB 0.155 19.125 19.000 -0.050 0.000 0.995 234 A HN 0.254 nan 8.150 nan 0.000 0.506 235 K N 0.335 120.729 120.400 -0.010 0.000 2.209 235 K HA -0.171 4.149 4.320 0.000 0.000 0.204 235 K C 1.911 178.500 176.600 -0.018 0.000 1.048 235 K CA 1.627 57.909 56.287 -0.008 0.000 0.940 235 K CB 0.024 32.521 32.500 -0.006 0.000 0.729 235 K HN 0.756 nan 8.250 nan 0.000 0.451 236 Q N 0.863 120.656 119.800 -0.011 0.000 2.224 236 Q HA -0.053 4.287 4.340 0.000 0.000 0.203 236 Q C 1.718 177.709 176.000 -0.015 0.000 0.970 236 Q CA 1.428 57.205 55.803 -0.042 0.000 0.865 236 Q CB -0.112 28.638 28.738 0.020 0.000 0.922 236 Q HN 0.310 nan 8.270 nan 0.000 0.445 237 A N 0.251 123.107 122.820 0.061 0.000 1.930 237 A HA -0.179 4.141 4.320 0.000 0.000 0.217 237 A C 1.786 179.407 177.584 0.062 0.000 1.175 237 A CA 1.588 53.698 52.037 0.121 0.000 0.627 237 A CB -0.527 18.520 19.000 0.077 0.000 0.815 237 A HN 0.434 nan 8.150 nan 0.000 0.443 238 D N -0.195 120.209 120.400 0.007 0.000 2.117 238 D HA -0.142 4.498 4.640 0.000 0.000 0.197 238 D C 1.732 178.008 176.300 -0.041 0.000 0.987 238 D CA 1.310 55.306 54.000 -0.006 0.000 0.829 238 D CB -0.147 40.652 40.800 -0.002 0.000 0.961 238 D HN 0.388 nan 8.370 nan 0.000 0.460 239 E N 0.445 120.578 120.200 -0.111 0.000 2.085 239 E HA -0.171 4.179 4.350 0.000 0.000 0.194 239 E C 2.144 178.527 176.600 -0.362 0.000 0.994 239 E CA 0.785 57.073 56.400 -0.186 0.000 0.801 239 E CB -0.583 28.958 29.700 -0.265 0.000 0.743 239 E HN 0.495 nan 8.360 nan 0.000 0.453 240 Y N 1.028 121.242 120.300 -0.144 0.000 2.293 240 Y HA -0.064 4.486 4.550 0.000 0.000 0.291 240 Y C 2.435 178.217 175.900 -0.197 0.000 1.137 240 Y CA 0.846 58.827 58.100 -0.198 0.000 1.202 240 Y CB -0.264 38.115 38.460 -0.134 0.000 0.990 240 Y HN -0.001 nan 8.280 nan 0.000 0.537 241 R N -0.366 120.134 120.500 0.000 0.000 2.075 241 R HA -0.115 4.225 4.340 0.000 0.000 0.232 241 R C 2.471 178.735 176.300 -0.060 0.000 1.126 241 R CA 1.154 57.241 56.100 -0.022 0.000 0.963 241 R CB -0.678 29.623 30.300 0.001 0.000 0.858 241 R HN 0.313 nan 8.270 nan 0.000 0.435 242 A N 1.466 124.235 122.820 -0.085 0.000 1.930 242 A HA -0.144 4.176 4.320 0.000 0.000 0.217 242 A C 2.121 179.620 177.584 -0.141 0.000 1.175 242 A CA 0.971 52.976 52.037 -0.052 0.000 0.627 242 A CB -0.396 18.650 19.000 0.077 0.000 0.815 242 A HN 0.234 nan 8.150 nan 0.000 0.443 243 L N -0.226 120.760 121.223 -0.395 0.000 2.046 243 L HA -0.036 4.304 4.340 0.000 0.000 0.208 243 L C 2.585 179.350 176.870 -0.175 0.000 1.077 243 L CA 2.264 56.878 54.840 -0.377 0.000 0.747 243 L CB -0.770 41.028 42.059 -0.436 0.000 0.896 243 L HN 0.311 nan 8.230 nan 0.000 0.432 244 A N -0.329 122.401 122.820 -0.150 0.000 1.898 244 A HA -0.182 4.138 4.320 0.000 0.000 0.216 244 A C 2.386 179.925 177.584 -0.075 0.000 1.181 244 A CA 1.640 53.593 52.037 -0.139 0.000 0.620 244 A CB -0.501 18.413 19.000 -0.142 0.000 0.819 244 A HN 0.516 nan 8.150 nan 0.000 0.442 245 R N -0.080 120.397 120.500 -0.038 0.000 2.081 245 R HA -0.092 4.248 4.340 0.000 0.000 0.235 245 R C 2.177 178.499 176.300 0.037 0.000 1.131 245 R CA 1.676 57.781 56.100 0.008 0.000 0.960 245 R CB -0.276 30.034 30.300 0.017 0.000 0.856 245 R HN 0.483 nan 8.270 nan 0.000 0.436 246 K N 0.198 120.618 120.400 0.033 0.000 2.097 246 K HA -0.078 4.242 4.320 0.000 0.000 0.205 246 K C 2.080 178.730 176.600 0.084 0.000 1.050 246 K CA 1.223 57.552 56.287 0.070 0.000 0.938 246 K CB -0.060 32.494 32.500 0.091 0.000 0.718 246 K HN -0.000 nan 8.250 nan 0.000 0.442 247 V N 1.040 120.974 119.914 0.034 0.000 2.307 247 V HA -0.215 3.905 4.120 0.000 0.000 0.245 247 V C 2.270 178.485 176.094 0.201 0.000 1.045 247 V CA 1.444 63.789 62.300 0.075 0.000 1.024 247 V CB -0.267 31.527 31.823 -0.047 0.000 0.651 247 V HN 0.073 nan 8.190 nan 0.000 0.449 248 V N 0.146 120.156 119.914 0.161 0.000 2.295 248 V HA -0.257 3.863 4.120 0.000 0.000 0.246 248 V C 2.126 178.344 176.094 0.206 0.000 1.049 248 V CA 2.236 64.696 62.300 0.266 0.000 1.024 248 V CB -0.626 31.305 31.823 0.179 0.000 0.648 248 V HN 0.584 nan 8.190 nan 0.000 0.447 249 D N -0.367 120.118 120.400 0.142 0.000 2.317 249 D HA -0.022 4.618 4.640 0.000 0.000 0.211 249 D C 0.963 177.337 176.300 0.123 0.000 0.966 249 D CA 0.169 54.239 54.000 0.115 0.000 0.876 249 D CB -0.317 40.536 40.800 0.088 0.000 0.927 249 D HN 0.434 nan 8.370 nan 0.000 0.519 250 N N 1.386 120.180 118.700 0.156 0.000 2.454 250 N HA -0.073 4.667 4.740 0.000 0.000 0.260 250 N C 0.235 175.835 175.510 0.148 0.000 1.218 250 N CA 0.571 53.722 53.050 0.168 0.000 0.904 250 N CB 0.432 39.065 38.487 0.243 0.000 1.065 250 N HN -0.123 nan 8.380 nan 0.000 0.462 251 K N 2.387 122.854 120.400 0.112 0.000 2.533 251 K HA 0.158 4.478 4.320 0.000 0.000 0.202 251 K C -0.740 175.899 176.600 0.065 0.000 1.096 251 K CA -0.412 55.924 56.287 0.081 0.000 1.056 251 K CB 0.526 33.063 32.500 0.061 0.000 0.890 251 K HN 0.331 nan 8.250 nan 0.000 0.552 252 L N 2.317 123.587 121.223 0.077 0.000 2.282 252 L HA 0.344 4.684 4.340 0.000 0.000 0.287 252 L C -1.181 175.710 176.870 0.036 0.000 1.075 252 L CA -0.221 54.653 54.840 0.056 0.000 0.839 252 L CB 0.291 42.391 42.059 0.068 0.000 1.219 252 L HN 0.040 nan 8.230 nan 0.000 0.434 253 L N 6.908 128.139 121.223 0.014 0.000 2.353 253 L HA 0.584 4.924 4.340 0.000 0.000 0.270 253 L C -0.293 176.569 176.870 -0.013 0.000 1.003 253 L CA -0.686 54.146 54.840 -0.013 0.000 0.862 253 L CB 1.491 43.541 42.059 -0.014 0.000 1.221 253 L HN 0.485 nan 8.230 nan 0.000 0.430 254 V N 0.409 120.313 119.914 -0.018 0.000 3.204 254 V HA 0.638 4.758 4.120 0.000 0.000 0.316 254 V C -0.332 175.751 176.094 -0.019 0.000 1.160 254 V CA -0.902 61.390 62.300 -0.012 0.000 1.044 254 V CB 2.509 34.331 31.823 -0.002 0.000 1.136 254 V HN 0.462 nan 8.190 nan 0.000 0.455 255 I N 2.800 123.362 120.570 -0.014 0.000 2.389 255 I HA 0.493 4.664 4.170 0.000 0.000 0.288 255 I C -2.374 173.735 176.117 -0.012 0.000 0.999 255 I CA -1.889 59.401 61.300 -0.016 0.000 1.129 255 I CB 2.498 40.489 38.000 -0.015 0.000 1.288 255 I HN 0.648 nan 8.210 nan 0.000 0.444 256 P HA 0.194 nan 4.420 nan 0.000 0.284 256 P C -1.248 176.047 177.300 -0.007 0.000 1.253 256 P CA -0.500 62.596 63.100 -0.008 0.000 0.800 256 P CB 0.795 32.489 31.700 -0.010 0.000 0.961 257 N N 3.308 122.006 118.700 -0.002 0.000 2.936 257 N HA 0.259 4.999 4.740 0.000 0.000 0.243 257 N C -2.376 173.134 175.510 -0.000 0.000 1.149 257 N CA -1.346 51.702 53.050 -0.003 0.000 0.914 257 N CB 0.503 38.989 38.487 -0.002 0.000 1.179 257 N HN 0.308 nan 8.380 nan 0.000 0.502 258 P HA 0.148 nan 4.420 nan 0.000 0.271 258 P C -0.087 177.214 177.300 0.001 0.000 1.218 258 P CA -0.121 62.980 63.100 0.003 0.000 0.780 258 P CB 0.849 32.547 31.700 -0.003 0.000 0.901 259 I N -1.842 118.733 120.570 0.007 0.000 3.100 259 I HA 0.629 4.799 4.170 0.000 0.000 0.312 259 I C 0.241 176.355 176.117 -0.005 0.000 1.063 259 I CA -1.008 60.294 61.300 0.003 0.000 1.031 259 I CB 1.527 39.534 38.000 0.011 0.000 1.243 259 I HN 0.241 nan 8.210 nan 0.000 0.483 260 T N -0.455 114.093 114.554 -0.010 0.000 2.828 260 T HA 0.179 4.529 4.350 0.000 0.000 0.290 260 T C 0.715 175.397 174.700 -0.030 0.000 1.019 260 T CA -0.506 61.579 62.100 -0.024 0.000 1.031 260 T CB 1.067 69.923 68.868 -0.021 0.000 1.001 260 T HN 0.743 nan 8.240 nan 0.000 0.531 261 M N 0.919 120.481 119.600 -0.063 0.000 2.159 261 M HA -0.079 4.401 4.480 0.000 0.000 0.263 261 M C 1.661 177.942 176.300 -0.031 0.000 1.063 261 M CA 1.587 56.832 55.300 -0.092 0.000 1.110 261 M CB -0.952 31.562 32.600 -0.143 0.000 1.374 261 M HN 0.696 nan 8.290 nan 0.000 0.411 262 D N -0.085 120.302 120.400 -0.022 0.000 2.084 262 D HA -0.129 4.511 4.640 0.000 0.000 0.194 262 D C 0.729 177.034 176.300 0.010 0.000 0.990 262 D CA 1.006 55.004 54.000 -0.004 0.000 0.826 262 D CB -0.331 40.466 40.800 -0.006 0.000 0.971 262 D HN 0.504 nan 8.370 nan 0.000 0.453 263 E N 0.000 120.205 120.200 0.008 0.000 2.725 263 E HA 0.000 4.350 4.350 0.000 0.000 0.291 263 E CA 0.000 56.410 56.400 0.017 0.000 0.976 263 E CB 0.000 29.708 29.700 0.013 0.000 0.812 263 E HN 0.000 nan 8.360 nan 0.000 0.440