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 1z6z_1_A DATA FIRST_RESID -5 DATA SEQUENCE LYFQGHMLGR AVCLLTGASR GFGRTLAPLL ASLLSPGSVL VLSARNDEAL DATA SEQUENCE RQLEAELGAE RSGLRVVRVP ADLGAEAGLQ QLLGALRELP RPKGLQRLLL DATA SEQUENCE INNAGSLGDV SKGFVDLSDS TQVNNYWALN LTSMLCLTSS VLKAFPDSPG DATA SEQUENCE LNRTVVNISS LCALQPFKGW ALYCAGKAAR DMLFQVLALE EPNVRVLNYA DATA SEQUENCE PGPLDTDMQQ LARETSVDPD MRKGLQELKA KGKLVDCKVS AQKLLSLLEK DATA SEQUENCE DEFKSGAHVD FYDK 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 -5 L HA 0.000 nan 4.340 nan 0.000 0.249 -5 L C 0.000 176.806 176.870 -0.107 0.000 1.165 -5 L CA 0.000 54.845 54.840 0.008 0.000 0.813 -5 L CB 0.000 42.065 42.059 0.010 0.000 0.961 -4 Y N 0.879 120.860 120.300 -0.531 0.000 2.475 -4 Y HA 0.158 4.708 4.550 0.001 0.000 0.289 -4 Y C 0.422 175.980 175.900 -0.570 0.000 1.121 -4 Y CA 0.445 58.165 58.100 -0.633 0.000 1.257 -4 Y CB 0.260 38.202 38.460 -0.865 0.000 1.026 -4 Y HN -0.045 nan 8.280 nan 0.000 0.555 -3 F N 1.862 121.835 119.950 0.037 0.000 2.424 -3 F HA 0.426 4.954 4.527 0.001 0.000 0.356 -3 F C -0.166 175.600 175.800 -0.058 0.000 1.110 -3 F CA -0.652 57.340 58.000 -0.013 0.000 1.161 -3 F CB 0.579 39.612 39.000 0.055 0.000 1.115 -3 F HN -0.109 nan 8.300 nan 0.000 0.507 -2 Q N 1.582 121.403 119.800 0.036 0.000 2.394 -2 Q HA 0.701 5.042 4.340 0.002 0.000 0.273 -2 Q C -0.014 175.991 176.000 0.009 0.000 1.089 -2 Q CA -1.054 54.736 55.803 -0.023 0.000 0.812 -2 Q CB 2.815 31.477 28.738 -0.127 0.000 1.353 -2 Q HN 0.855 nan 8.270 nan 0.000 0.438 -1 G N -0.046 108.765 108.800 0.017 0.000 2.601 -1 G HA2 0.399 4.360 3.960 0.002 0.000 0.317 -1 G HA3 0.399 4.360 3.960 0.002 0.000 0.317 -1 G C -1.132 173.783 174.900 0.024 0.000 1.246 -1 G CA -0.556 44.587 45.100 0.071 0.000 1.012 -1 G HN 0.514 nan 8.290 nan 0.000 0.494 0 H N 0.656 119.722 119.070 -0.006 0.000 2.848 0 H HA 0.188 4.745 4.556 0.001 0.000 0.317 0 H C 0.897 176.218 175.328 -0.011 0.000 1.046 0 H CA -0.118 55.924 56.048 -0.009 0.000 1.470 0 H CB 0.562 30.322 29.762 -0.005 0.000 1.483 0 H HN 0.087 nan 8.280 nan 0.000 0.548 1 M N 3.729 123.354 119.600 0.042 0.000 2.249 1 M HA -0.070 4.411 4.480 0.002 0.000 0.340 1 M C 1.188 177.512 176.300 0.040 0.000 1.166 1 M CA 0.418 55.731 55.300 0.022 0.000 1.115 1 M CB 0.259 32.856 32.600 -0.005 0.000 1.606 1 M HN 0.713 nan 8.290 nan 0.000 0.448 2 L N 1.668 122.904 121.223 0.023 0.000 2.313 2 L HA 0.138 4.479 4.340 0.002 0.000 0.214 2 L C 1.249 178.125 176.870 0.009 0.000 1.119 2 L CA 0.527 55.378 54.840 0.018 0.000 0.809 2 L CB -0.390 41.673 42.059 0.006 0.000 0.933 2 L HN 1.020 nan 8.230 nan 0.000 0.449 3 G N 0.234 109.036 108.800 0.004 0.000 2.566 3 G HA2 -0.223 3.738 3.960 0.002 0.000 0.599 3 G HA3 -0.223 3.738 3.960 0.002 0.000 0.599 3 G C -0.548 174.348 174.900 -0.006 0.000 1.292 3 G CA -0.693 44.407 45.100 -0.000 0.000 0.922 3 G HN 0.161 nan 8.290 nan 0.000 0.514 4 R N 0.320 120.817 120.500 -0.005 0.000 2.404 4 R HA 0.535 4.876 4.340 0.002 0.000 0.315 4 R C 0.405 176.696 176.300 -0.014 0.000 1.032 4 R CA 0.785 56.881 56.100 -0.006 0.000 0.992 4 R CB -0.314 29.986 30.300 0.001 0.000 0.959 4 R HN 1.585 nan 8.270 nan 0.000 0.428 5 A N 3.850 126.655 122.820 -0.024 0.000 2.475 5 A HA 0.501 4.822 4.320 0.002 0.000 0.301 5 A C -1.238 176.305 177.584 -0.070 0.000 1.059 5 A CA -0.724 51.284 52.037 -0.049 0.000 0.710 5 A CB 2.042 21.014 19.000 -0.046 0.000 1.288 5 A HN 0.475 nan 8.150 nan 0.000 0.408 6 V N 1.017 120.849 119.914 -0.136 0.000 2.350 6 V HA 0.432 4.553 4.120 0.002 0.000 0.276 6 V C -0.296 175.682 176.094 -0.194 0.000 1.028 6 V CA -0.397 61.787 62.300 -0.194 0.000 0.860 6 V CB 0.651 32.231 31.823 -0.404 0.000 0.990 6 V HN 0.969 nan 8.190 nan 0.000 0.453 7 C N 6.936 126.165 119.300 -0.118 0.000 2.455 7 C HA 0.822 5.283 4.460 0.002 0.000 0.320 7 C C -0.679 174.274 174.990 -0.062 0.000 1.226 7 C CA -0.598 58.369 59.018 -0.085 0.000 1.569 7 C CB 0.718 28.423 27.740 -0.057 0.000 2.200 7 C HN 0.871 nan 8.230 nan 0.000 0.491 8 L N 5.540 126.735 121.223 -0.047 0.000 2.404 8 L HA 0.657 4.998 4.340 0.002 0.000 0.272 8 L C -0.891 175.977 176.870 -0.004 0.000 0.980 8 L CA -0.263 54.565 54.840 -0.020 0.000 0.836 8 L CB 1.611 43.663 42.059 -0.012 0.000 1.238 8 L HN 0.605 nan 8.230 nan 0.000 0.408 9 L N 4.065 125.286 121.223 -0.003 0.000 2.372 9 L HA 0.668 5.009 4.340 0.002 0.000 0.274 9 L C 0.114 176.989 176.870 0.007 0.000 0.988 9 L CA 0.077 54.918 54.840 0.001 0.000 0.833 9 L CB 1.939 43.986 42.059 -0.020 0.000 1.236 9 L HN 0.639 nan 8.230 nan 0.000 0.410 10 T N 0.945 115.511 114.554 0.020 0.000 2.918 10 T HA 0.625 4.976 4.350 0.002 0.000 0.283 10 T C 0.780 175.493 174.700 0.021 0.000 1.001 10 T CA -0.133 61.978 62.100 0.019 0.000 1.041 10 T CB 1.358 70.239 68.868 0.022 0.000 1.028 10 T HN 1.620 nan 8.240 nan 0.000 0.511 11 G N 0.189 108.998 108.800 0.016 0.000 2.314 11 G HA2 0.000 3.961 3.960 0.002 0.000 0.292 11 G HA3 0.000 3.961 3.960 0.002 0.000 0.292 11 G C 0.713 175.621 174.900 0.014 0.000 1.059 11 G CA 0.047 45.159 45.100 0.020 0.000 0.982 11 G HN 1.450 nan 8.290 nan 0.000 0.505 12 A N -0.274 122.545 122.820 -0.000 0.000 2.178 12 A HA 0.417 4.738 4.320 0.002 0.000 0.211 12 A C 2.479 180.053 177.584 -0.016 0.000 1.157 12 A CA 1.784 53.812 52.037 -0.015 0.000 0.780 12 A CB -0.275 18.714 19.000 -0.018 0.000 0.828 12 A HN 1.659 nan 8.150 nan 0.000 0.476 13 S N -0.618 115.077 115.700 -0.008 0.000 2.406 13 S HA 0.124 4.595 4.470 0.002 0.000 0.228 13 S C 1.040 175.635 174.600 -0.008 0.000 1.020 13 S CA 0.233 58.428 58.200 -0.009 0.000 0.965 13 S CB 0.023 63.219 63.200 -0.006 0.000 0.798 13 S HN 0.527 nan 8.310 nan 0.000 0.488 14 R N -0.737 119.761 120.500 -0.003 0.000 2.817 14 R HA 0.574 4.915 4.340 0.002 0.000 0.268 14 R C 0.791 177.101 176.300 0.016 0.000 1.027 14 R CA -0.324 55.777 56.100 0.001 0.000 0.928 14 R CB 1.182 31.482 30.300 0.000 0.000 1.228 14 R HN 0.326 nan 8.270 nan 0.000 0.469 15 G N 1.277 110.090 108.800 0.021 0.000 2.596 15 G HA2 -0.419 3.542 3.960 0.002 0.000 0.295 15 G HA3 -0.419 3.542 3.960 0.002 0.000 0.295 15 G C 0.417 175.372 174.900 0.093 0.000 1.240 15 G CA 0.869 46.002 45.100 0.056 0.000 0.985 15 G HN 0.559 nan 8.290 nan 0.000 0.555 16 F N 2.684 122.619 119.950 -0.025 0.000 2.095 16 F HA 0.065 4.593 4.527 0.000 0.000 0.298 16 F C 2.786 178.579 175.800 -0.012 0.000 1.104 16 F CA 2.966 60.954 58.000 -0.020 0.000 1.232 16 F CB -0.844 38.149 39.000 -0.013 0.000 0.987 16 F HN 0.600 nan 8.300 nan 0.000 0.475 17 G N -0.367 108.429 108.800 -0.007 0.000 2.442 17 G HA2 -0.349 3.612 3.960 0.002 0.000 0.219 17 G HA3 -0.349 3.612 3.960 0.002 0.000 0.219 17 G C 1.720 176.544 174.900 -0.127 0.000 1.141 17 G CA 0.968 46.008 45.100 -0.100 0.000 0.763 17 G HN 0.300 nan 8.290 nan 0.000 0.554 18 R N 0.336 120.790 120.500 -0.076 0.000 2.096 18 R HA -0.002 4.339 4.340 0.002 0.000 0.235 18 R C 2.554 178.796 176.300 -0.096 0.000 1.127 18 R CA 2.039 58.099 56.100 -0.067 0.000 0.968 18 R CB -1.024 29.256 30.300 -0.034 0.000 0.861 18 R HN 0.291 nan 8.270 nan 0.000 0.440 19 T N 0.828 115.303 114.554 -0.132 0.000 2.896 19 T HA -0.039 4.312 4.350 0.002 0.000 0.263 19 T C 1.470 176.042 174.700 -0.213 0.000 1.050 19 T CA 1.038 63.050 62.100 -0.146 0.000 1.140 19 T CB -0.190 68.604 68.868 -0.122 0.000 0.877 19 T HN 0.129 nan 8.240 nan 0.000 0.457 20 L N 1.618 122.632 121.223 -0.348 0.000 2.056 20 L HA 0.191 4.532 4.340 0.002 0.000 0.207 20 L C 2.598 179.351 176.870 -0.194 0.000 1.078 20 L CA 1.612 56.237 54.840 -0.358 0.000 0.749 20 L CB -1.087 40.639 42.059 -0.556 0.000 0.901 20 L HN 0.201 nan 8.230 nan 0.000 0.433 21 A N 0.413 123.143 122.820 -0.151 0.000 1.869 21 A HA -0.187 4.134 4.320 0.002 0.000 0.218 21 A C 0.085 177.627 177.584 -0.071 0.000 1.203 21 A CA 2.382 54.363 52.037 -0.093 0.000 0.638 21 A CB -2.208 16.749 19.000 -0.070 0.000 0.831 21 A HN 0.460 nan 8.150 nan 0.000 0.450 22 P HA -0.085 nan 4.420 nan 0.000 0.216 22 P C 1.515 178.792 177.300 -0.039 0.000 1.153 22 P CA 0.811 63.886 63.100 -0.042 0.000 0.848 22 P CB -0.179 31.501 31.700 -0.034 0.000 0.787 23 L N -1.527 119.665 121.223 -0.053 0.000 2.046 23 L HA -0.182 4.159 4.340 0.002 0.000 0.208 23 L C 2.408 179.254 176.870 -0.041 0.000 1.077 23 L CA 1.110 55.925 54.840 -0.043 0.000 0.747 23 L CB -1.094 40.929 42.059 -0.060 0.000 0.896 23 L HN 0.005 nan 8.230 nan 0.000 0.432 24 L N 0.246 121.433 121.223 -0.060 0.000 1.994 24 L HA -0.145 4.196 4.340 0.002 0.000 0.208 24 L C 2.716 179.565 176.870 -0.036 0.000 1.071 24 L CA 2.059 56.868 54.840 -0.051 0.000 0.745 24 L CB -0.889 41.131 42.059 -0.066 0.000 0.892 24 L HN 0.157 nan 8.230 nan 0.000 0.431 25 A N -0.656 122.142 122.820 -0.036 0.000 1.903 25 A HA -0.314 4.007 4.320 0.002 0.000 0.219 25 A C 2.403 179.975 177.584 -0.020 0.000 1.191 25 A CA 2.748 54.769 52.037 -0.027 0.000 0.638 25 A CB -1.394 17.591 19.000 -0.025 0.000 0.823 25 A HN 0.700 nan 8.150 nan 0.000 0.451 26 S N -0.684 115.006 115.700 -0.017 0.000 2.555 26 S HA 0.107 4.578 4.470 0.002 0.000 0.230 26 S C 1.362 175.955 174.600 -0.013 0.000 0.978 26 S CA 1.104 59.296 58.200 -0.013 0.000 0.934 26 S CB -0.412 62.784 63.200 -0.006 0.000 0.766 26 S HN 0.456 nan 8.310 nan 0.000 0.533 27 L N 0.461 121.677 121.223 -0.012 0.000 2.607 27 L HA 0.397 4.738 4.340 0.002 0.000 0.228 27 L C 0.022 176.887 176.870 -0.009 0.000 1.123 27 L CA -0.046 54.789 54.840 -0.007 0.000 0.890 27 L CB -0.101 41.959 42.059 0.002 0.000 1.103 27 L HN 0.251 nan 8.230 nan 0.000 0.468 28 L N -0.147 121.068 121.223 -0.014 0.000 2.292 28 L HA 0.284 4.625 4.340 0.002 0.000 0.284 28 L C 0.402 177.263 176.870 -0.013 0.000 1.065 28 L CA -0.225 54.606 54.840 -0.015 0.000 0.806 28 L CB 1.305 43.353 42.059 -0.019 0.000 1.175 28 L HN 0.000 nan 8.230 nan 0.000 0.431 29 S N 3.208 118.901 115.700 -0.012 0.000 2.603 29 S HA 0.280 4.751 4.470 0.002 0.000 0.268 29 S C -2.255 172.339 174.600 -0.009 0.000 1.317 29 S CA -1.051 57.142 58.200 -0.011 0.000 1.012 29 S CB 0.524 63.718 63.200 -0.009 0.000 0.926 29 S HN 0.416 nan 8.310 nan 0.000 0.539 30 P HA 0.108 nan 4.420 nan 0.000 0.263 30 P C 0.896 178.194 177.300 -0.003 0.000 1.175 30 P CA 1.294 64.391 63.100 -0.006 0.000 0.761 30 P CB 0.002 31.699 31.700 -0.006 0.000 0.794 31 G N 1.243 110.042 108.800 -0.001 0.000 2.175 31 G HA2 -0.223 3.738 3.960 0.002 0.000 0.244 31 G HA3 -0.223 3.738 3.960 0.002 0.000 0.244 31 G C 0.443 175.346 174.900 0.004 0.000 0.982 31 G CA -0.026 45.076 45.100 0.004 0.000 0.641 31 G HN 0.586 nan 8.290 nan 0.000 0.527 32 S N -0.825 114.873 115.700 -0.002 0.000 2.593 32 S HA 0.578 5.049 4.470 0.002 0.000 0.269 32 S C 0.394 174.990 174.600 -0.006 0.000 1.334 32 S CA 0.015 58.210 58.200 -0.008 0.000 1.015 32 S CB 1.993 65.184 63.200 -0.015 0.000 0.912 32 S HN 0.791 nan 8.310 nan 0.000 0.541 33 V N 2.960 122.867 119.914 -0.012 0.000 2.487 33 V HA 0.465 4.586 4.120 0.002 0.000 0.298 33 V C -0.847 175.234 176.094 -0.021 0.000 1.028 33 V CA -0.705 61.591 62.300 -0.007 0.000 0.860 33 V CB 1.425 33.254 31.823 0.010 0.000 0.991 33 V HN 0.623 nan 8.190 nan 0.000 0.427 34 L N 6.664 127.878 121.223 -0.015 0.000 2.319 34 L HA 0.675 5.016 4.340 0.002 0.000 0.281 34 L C -0.508 176.356 176.870 -0.011 0.000 1.005 34 L CA -0.083 54.745 54.840 -0.020 0.000 0.828 34 L CB 1.736 43.783 42.059 -0.021 0.000 1.227 34 L HN 0.449 nan 8.230 nan 0.000 0.415 35 V N 6.702 126.609 119.914 -0.011 0.000 2.370 35 V HA 0.445 4.566 4.120 0.002 0.000 0.279 35 V C 0.018 176.110 176.094 -0.003 0.000 1.029 35 V CA -0.452 61.848 62.300 -0.000 0.000 0.870 35 V CB 1.288 33.117 31.823 0.010 0.000 0.984 35 V HN 0.585 nan 8.190 nan 0.000 0.451 36 L N 4.171 125.393 121.223 -0.002 0.000 2.333 36 L HA 0.670 5.011 4.340 0.002 0.000 0.280 36 L C 0.009 176.879 176.870 0.001 0.000 1.004 36 L CA -0.004 54.834 54.840 -0.005 0.000 0.820 36 L CB 1.956 44.009 42.059 -0.010 0.000 1.247 36 L HN 0.632 nan 8.230 nan 0.000 0.416 37 S N 1.695 117.396 115.700 0.002 0.000 2.548 37 S HA 0.976 5.447 4.470 0.002 0.000 0.286 37 S C -0.952 173.650 174.600 0.002 0.000 1.098 37 S CA -0.103 58.100 58.200 0.005 0.000 0.930 37 S CB 2.000 65.206 63.200 0.010 0.000 1.070 37 S HN 0.823 nan 8.310 nan 0.000 0.480 38 A N 2.789 125.610 122.820 0.001 0.000 2.452 38 A HA 0.513 4.834 4.320 0.002 0.000 0.294 38 A C 0.018 177.600 177.584 -0.002 0.000 1.010 38 A CA -0.626 51.410 52.037 -0.001 0.000 0.613 38 A CB 0.301 19.299 19.000 -0.002 0.000 1.363 38 A HN 0.731 nan 8.150 nan 0.000 0.463 39 R N 0.086 120.583 120.500 -0.005 0.000 2.093 39 R HA 0.001 4.342 4.340 0.002 0.000 0.224 39 R C 0.443 176.741 176.300 -0.005 0.000 1.101 39 R CA 0.937 57.035 56.100 -0.005 0.000 0.979 39 R CB -0.020 30.275 30.300 -0.008 0.000 0.877 39 R HN 0.610 nan 8.270 nan 0.000 0.441 40 N N 1.698 120.395 118.700 -0.005 0.000 2.402 40 N HA -0.074 4.667 4.740 0.002 0.000 0.259 40 N C -0.077 175.431 175.510 -0.005 0.000 1.167 40 N CA 0.285 53.332 53.050 -0.006 0.000 0.949 40 N CB 1.041 39.524 38.487 -0.007 0.000 1.212 40 N HN 0.031 nan 8.380 nan 0.000 0.493 41 D N 2.446 122.844 120.400 -0.004 0.000 2.117 41 D HA -0.180 4.461 4.640 0.002 0.000 0.198 41 D C 1.319 177.617 176.300 -0.004 0.000 0.982 41 D CA 1.164 55.162 54.000 -0.003 0.000 0.828 41 D CB 0.290 41.088 40.800 -0.002 0.000 0.967 41 D HN 0.642 nan 8.370 nan 0.000 0.464 42 E N 0.210 120.408 120.200 -0.004 0.000 2.097 42 E HA -0.151 4.200 4.350 0.002 0.000 0.196 42 E C 1.844 178.441 176.600 -0.005 0.000 1.000 42 E CA 1.733 58.130 56.400 -0.004 0.000 0.804 42 E CB -0.606 29.091 29.700 -0.005 0.000 0.740 42 E HN 0.263 nan 8.360 nan 0.000 0.454 43 A N 0.257 123.073 122.820 -0.006 0.000 1.930 43 A HA -0.095 4.226 4.320 0.002 0.000 0.217 43 A C 2.340 179.919 177.584 -0.008 0.000 1.175 43 A CA 1.356 53.389 52.037 -0.007 0.000 0.627 43 A CB -0.662 18.333 19.000 -0.008 0.000 0.815 43 A HN 0.340 nan 8.150 nan 0.000 0.443 44 L N -1.074 120.145 121.223 -0.007 0.000 2.046 44 L HA -0.190 4.151 4.340 0.002 0.000 0.208 44 L C 2.868 179.734 176.870 -0.007 0.000 1.077 44 L CA 1.443 56.279 54.840 -0.007 0.000 0.747 44 L CB -0.508 41.548 42.059 -0.005 0.000 0.896 44 L HN 0.359 nan 8.230 nan 0.000 0.432 45 R N -0.395 120.102 120.500 -0.005 0.000 2.081 45 R HA -0.199 4.142 4.340 0.002 0.000 0.235 45 R C 2.295 178.591 176.300 -0.005 0.000 1.131 45 R CA 1.341 57.438 56.100 -0.005 0.000 0.960 45 R CB -0.320 29.978 30.300 -0.003 0.000 0.856 45 R HN 0.431 nan 8.270 nan 0.000 0.436 46 Q N 0.687 120.483 119.800 -0.006 0.000 2.167 46 Q HA -0.150 4.191 4.340 0.002 0.000 0.202 46 Q C 2.068 178.063 176.000 -0.008 0.000 0.970 46 Q CA 1.027 56.826 55.803 -0.007 0.000 0.855 46 Q CB 0.088 28.822 28.738 -0.007 0.000 0.911 46 Q HN 0.188 nan 8.270 nan 0.000 0.438 47 L N 0.924 122.141 121.223 -0.010 0.000 2.044 47 L HA -0.126 4.215 4.340 0.002 0.000 0.205 47 L C 2.156 179.019 176.870 -0.013 0.000 1.075 47 L CA 2.080 56.912 54.840 -0.014 0.000 0.747 47 L CB -0.609 41.440 42.059 -0.018 0.000 0.903 47 L HN 0.240 nan 8.230 nan 0.000 0.435 48 E N -0.344 119.850 120.200 -0.010 0.000 2.097 48 E HA -0.282 4.069 4.350 0.002 0.000 0.196 48 E C 2.049 178.645 176.600 -0.007 0.000 1.000 48 E CA 1.357 57.752 56.400 -0.009 0.000 0.804 48 E CB -0.198 29.498 29.700 -0.006 0.000 0.740 48 E HN 0.634 nan 8.360 nan 0.000 0.454 49 A N 1.052 123.868 122.820 -0.006 0.000 1.933 49 A HA -0.209 4.112 4.320 0.002 0.000 0.218 49 A C 1.859 179.440 177.584 -0.005 0.000 1.175 49 A CA 1.593 53.627 52.037 -0.005 0.000 0.628 49 A CB -0.503 18.494 19.000 -0.004 0.000 0.814 49 A HN 0.341 nan 8.150 nan 0.000 0.444 50 E N -0.437 119.759 120.200 -0.007 0.000 2.472 50 E HA -0.041 4.310 4.350 0.002 0.000 0.200 50 E C 1.179 177.774 176.600 -0.007 0.000 1.046 50 E CA 0.352 56.748 56.400 -0.007 0.000 0.871 50 E CB -0.181 29.514 29.700 -0.009 0.000 0.806 50 E HN 0.659 nan 8.360 nan 0.000 0.533 51 L N -0.714 120.504 121.223 -0.008 0.000 2.567 51 L HA 0.178 4.519 4.340 0.002 0.000 0.225 51 L C 1.270 178.136 176.870 -0.007 0.000 1.119 51 L CA -0.047 54.788 54.840 -0.009 0.000 0.871 51 L CB -0.109 41.943 42.059 -0.012 0.000 1.036 51 L HN 0.082 nan 8.230 nan 0.000 0.459 52 G N 1.431 110.228 108.800 -0.005 0.000 2.385 52 G HA2 -0.330 3.631 3.960 0.002 0.000 0.284 52 G HA3 -0.330 3.631 3.960 0.002 0.000 0.284 52 G C 1.091 175.988 174.900 -0.005 0.000 0.899 52 G CA 0.560 45.657 45.100 -0.004 0.000 1.204 52 G HN 0.512 nan 8.290 nan 0.000 0.486 53 A N -0.469 122.348 122.820 -0.005 0.000 2.172 53 A HA 0.146 4.466 4.320 0.002 0.000 0.216 53 A C 2.087 179.669 177.584 -0.004 0.000 1.154 53 A CA 1.906 53.940 52.037 -0.005 0.000 0.701 53 A CB -0.105 18.892 19.000 -0.005 0.000 0.789 53 A HN 0.540 nan 8.150 nan 0.000 0.465 54 E N -0.393 119.805 120.200 -0.003 0.000 2.153 54 E HA -0.100 4.251 4.350 0.002 0.000 0.194 54 E C 2.450 179.048 176.600 -0.004 0.000 0.988 54 E CA 1.944 58.342 56.400 -0.003 0.000 0.811 54 E CB -0.342 29.357 29.700 -0.002 0.000 0.746 54 E HN 0.659 nan 8.360 nan 0.000 0.466 55 R N 0.217 120.714 120.500 -0.004 0.000 2.146 55 R HA 0.142 4.483 4.340 0.002 0.000 0.206 55 R C 2.218 178.514 176.300 -0.007 0.000 1.049 55 R CA 1.210 57.307 56.100 -0.005 0.000 1.029 55 R CB -1.156 29.141 30.300 -0.005 0.000 0.949 55 R HN 0.322 nan 8.270 nan 0.000 0.471 56 S N -1.362 114.334 115.700 -0.007 0.000 2.461 56 S HA 0.280 4.751 4.470 0.002 0.000 0.228 56 S C 1.874 176.470 174.600 -0.008 0.000 1.005 56 S CA 1.082 59.276 58.200 -0.009 0.000 0.942 56 S CB 0.016 63.210 63.200 -0.010 0.000 0.776 56 S HN 1.773 nan 8.310 nan 0.000 0.514 57 G N 0.681 109.478 108.800 -0.006 0.000 2.160 57 G HA2 -0.238 3.723 3.960 0.002 0.000 0.251 57 G HA3 -0.238 3.723 3.960 0.002 0.000 0.251 57 G C -0.195 174.703 174.900 -0.004 0.000 1.008 57 G CA 0.304 45.402 45.100 -0.004 0.000 0.724 57 G HN 0.741 nan 8.290 nan 0.000 0.514 58 L N 0.372 121.592 121.223 -0.005 0.000 2.367 58 L HA 0.672 5.013 4.340 0.002 0.000 0.275 58 L C 0.822 177.690 176.870 -0.003 0.000 1.129 58 L CA -0.673 54.163 54.840 -0.005 0.000 0.839 58 L CB 0.718 42.772 42.059 -0.009 0.000 1.133 58 L HN 0.224 nan 8.230 nan 0.000 0.453 59 R N 3.908 124.408 120.500 -0.000 0.000 2.205 59 R HA 0.482 4.823 4.340 0.002 0.000 0.342 59 R C -1.373 174.929 176.300 0.002 0.000 1.058 59 R CA -0.441 55.661 56.100 0.003 0.000 0.904 59 R CB 0.501 30.806 30.300 0.009 0.000 1.089 59 R HN 0.591 nan 8.270 nan 0.000 0.471 60 V N 5.517 125.431 119.914 0.001 0.000 2.407 60 V HA 0.285 4.406 4.120 0.002 0.000 0.278 60 V C -0.180 175.916 176.094 0.003 0.000 1.037 60 V CA -0.686 61.614 62.300 -0.001 0.000 0.900 60 V CB 1.707 33.528 31.823 -0.004 0.000 0.983 60 V HN 0.413 nan 8.190 nan 0.000 0.459 61 V N 6.244 126.161 119.914 0.005 0.000 2.384 61 V HA 0.469 4.590 4.120 0.002 0.000 0.287 61 V C 0.204 176.302 176.094 0.007 0.000 1.020 61 V CA -0.761 61.544 62.300 0.010 0.000 0.850 61 V CB 1.543 33.377 31.823 0.018 0.000 0.987 61 V HN 0.782 nan 8.190 nan 0.000 0.436 62 R N 3.350 123.854 120.500 0.006 0.000 2.265 62 R HA 0.627 4.967 4.340 0.002 0.000 0.319 62 R C -1.142 175.163 176.300 0.007 0.000 1.006 62 R CA -0.446 55.656 56.100 0.004 0.000 0.880 62 R CB 1.773 32.074 30.300 0.002 0.000 1.077 62 R HN 0.529 nan 8.270 nan 0.000 0.454 63 V N 5.555 125.474 119.914 0.008 0.000 2.327 63 V HA 0.225 4.346 4.120 0.002 0.000 0.272 63 V C -2.164 173.934 176.094 0.007 0.000 1.019 63 V CA -1.876 60.429 62.300 0.010 0.000 0.814 63 V CB 1.228 33.060 31.823 0.015 0.000 1.040 63 V HN 0.685 nan 8.190 nan 0.000 0.440 64 P HA 0.540 nan 4.420 nan 0.000 0.281 64 P C -0.549 176.753 177.300 0.003 0.000 1.286 64 P CA 0.230 63.332 63.100 0.003 0.000 0.772 64 P CB 1.487 33.188 31.700 0.001 0.000 0.862 65 A N 2.798 125.619 122.820 0.002 0.000 2.540 65 A HA 0.402 4.723 4.320 0.002 0.000 0.297 65 A C -1.219 176.365 177.584 -0.000 0.000 1.056 65 A CA -0.598 51.440 52.037 0.003 0.000 0.700 65 A CB 1.150 20.154 19.000 0.007 0.000 1.280 65 A HN 0.396 nan 8.150 nan 0.000 0.398 66 D N 2.595 122.994 120.400 -0.002 0.000 2.365 66 D HA 0.327 4.968 4.640 0.002 0.000 0.237 66 D C 0.706 177.003 176.300 -0.005 0.000 1.190 66 D CA -0.177 53.820 54.000 -0.006 0.000 0.867 66 D CB 0.538 41.334 40.800 -0.007 0.000 1.050 66 D HN 0.437 nan 8.370 nan 0.000 0.491 67 L N 2.822 124.040 121.223 -0.009 0.000 2.610 67 L HA 0.129 4.470 4.340 0.002 0.000 0.232 67 L C 2.224 179.086 176.870 -0.013 0.000 1.149 67 L CA 0.377 55.212 54.840 -0.007 0.000 0.872 67 L CB 0.114 42.169 42.059 -0.007 0.000 0.992 67 L HN 0.437 nan 8.230 nan 0.000 0.447 68 G N -0.088 108.699 108.800 -0.021 0.000 2.623 68 G HA2 0.233 4.194 3.960 0.002 0.000 0.214 68 G HA3 0.233 4.194 3.960 0.002 0.000 0.214 68 G C 0.618 175.512 174.900 -0.009 0.000 1.138 68 G CA 0.515 45.600 45.100 -0.026 0.000 0.794 68 G HN 0.362 nan 8.290 nan 0.000 0.535 69 A N -0.402 122.416 122.820 -0.003 0.000 2.330 69 A HA 0.666 4.987 4.320 0.002 0.000 0.329 69 A C 1.103 178.692 177.584 0.008 0.000 1.135 69 A CA -0.417 51.621 52.037 0.003 0.000 0.817 69 A CB 1.226 20.227 19.000 0.001 0.000 1.269 69 A HN -0.020 nan 8.150 nan 0.000 0.469 70 E N 0.999 121.206 120.200 0.011 0.000 2.038 70 E HA -0.221 4.130 4.350 0.002 0.000 0.195 70 E C 2.324 178.931 176.600 0.012 0.000 1.000 70 E CA 1.858 58.267 56.400 0.014 0.000 0.803 70 E CB -0.576 29.133 29.700 0.015 0.000 0.750 70 E HN 0.773 nan 8.360 nan 0.000 0.448 71 A N 0.867 123.693 122.820 0.009 0.000 1.908 71 A HA -0.127 4.194 4.320 0.002 0.000 0.218 71 A C 2.494 180.083 177.584 0.008 0.000 1.181 71 A CA 2.197 54.239 52.037 0.008 0.000 0.627 71 A CB -1.109 17.895 19.000 0.006 0.000 0.818 71 A HN 0.356 nan 8.150 nan 0.000 0.445 72 G N -0.378 108.426 108.800 0.007 0.000 2.418 72 G HA2 -0.116 3.845 3.960 0.002 0.000 0.217 72 G HA3 -0.116 3.845 3.960 0.002 0.000 0.217 72 G C 1.492 176.398 174.900 0.010 0.000 1.158 72 G CA 1.185 46.289 45.100 0.006 0.000 0.771 72 G HN 0.516 nan 8.290 nan 0.000 0.545 73 L N 0.189 121.419 121.223 0.012 0.000 2.056 73 L HA 0.005 4.346 4.340 0.002 0.000 0.207 73 L C 2.695 179.577 176.870 0.019 0.000 1.078 73 L CA 1.726 56.575 54.840 0.016 0.000 0.749 73 L CB -0.442 41.628 42.059 0.018 0.000 0.901 73 L HN 0.102 nan 8.230 nan 0.000 0.433 74 Q N -0.441 119.369 119.800 0.017 0.000 2.170 74 Q HA -0.230 4.111 4.340 0.002 0.000 0.203 74 Q C 2.246 178.256 176.000 0.017 0.000 0.976 74 Q CA 1.537 57.351 55.803 0.017 0.000 0.858 74 Q CB -0.341 28.406 28.738 0.014 0.000 0.907 74 Q HN 0.669 nan 8.270 nan 0.000 0.433 75 Q N -0.094 119.715 119.800 0.015 0.000 2.084 75 Q HA -0.154 4.187 4.340 0.002 0.000 0.202 75 Q C 2.005 178.016 176.000 0.019 0.000 0.978 75 Q CA 1.063 56.874 55.803 0.015 0.000 0.844 75 Q CB -0.093 28.652 28.738 0.012 0.000 0.898 75 Q HN 0.207 nan 8.270 nan 0.000 0.426 76 L N 0.171 121.407 121.223 0.021 0.000 2.027 76 L HA -0.130 4.211 4.340 0.002 0.000 0.206 76 L C 1.867 178.758 176.870 0.034 0.000 1.074 76 L CA 1.583 56.439 54.840 0.027 0.000 0.745 76 L CB -0.501 41.574 42.059 0.026 0.000 0.898 76 L HN 0.245 nan 8.230 nan 0.000 0.433 77 L N -0.757 120.486 121.223 0.033 0.000 2.079 77 L HA -0.163 4.178 4.340 0.002 0.000 0.210 77 L C 2.480 179.370 176.870 0.033 0.000 1.081 77 L CA 1.306 56.168 54.840 0.037 0.000 0.752 77 L CB -1.455 40.623 42.059 0.032 0.000 0.896 77 L HN 0.481 nan 8.230 nan 0.000 0.433 78 G N -0.421 108.394 108.800 0.025 0.000 2.402 78 G HA2 -0.219 3.742 3.960 0.002 0.000 0.216 78 G HA3 -0.219 3.742 3.960 0.002 0.000 0.216 78 G C 1.784 176.699 174.900 0.024 0.000 1.162 78 G CA 0.743 45.855 45.100 0.020 0.000 0.777 78 G HN 0.463 nan 8.290 nan 0.000 0.539 79 A N 0.539 123.376 122.820 0.029 0.000 1.972 79 A HA 0.083 4.404 4.320 0.002 0.000 0.219 79 A C 2.407 180.021 177.584 0.049 0.000 1.169 79 A CA 1.260 53.317 52.037 0.034 0.000 0.635 79 A CB -0.332 18.688 19.000 0.032 0.000 0.810 79 A HN 0.375 nan 8.150 nan 0.000 0.446 80 L N -1.343 119.917 121.223 0.062 0.000 2.109 80 L HA -0.131 4.210 4.340 0.002 0.000 0.207 80 L C 2.772 179.685 176.870 0.071 0.000 1.086 80 L CA 1.182 56.081 54.840 0.098 0.000 0.760 80 L CB -0.467 41.664 42.059 0.120 0.000 0.910 80 L HN 0.321 nan 8.230 nan 0.000 0.437 81 R N 0.410 120.929 120.500 0.031 0.000 2.096 81 R HA -0.138 4.203 4.340 0.002 0.000 0.235 81 R C 1.730 178.024 176.300 -0.010 0.000 1.127 81 R CA 1.312 57.408 56.100 -0.006 0.000 0.968 81 R CB -0.188 30.108 30.300 -0.007 0.000 0.861 81 R HN 0.434 nan 8.270 nan 0.000 0.440 82 E N 0.545 120.751 120.200 0.010 0.000 2.479 82 E HA 0.001 4.352 4.350 0.002 0.000 0.193 82 E C -0.359 176.254 176.600 0.021 0.000 1.049 82 E CA -0.280 56.125 56.400 0.009 0.000 0.870 82 E CB 0.310 30.017 29.700 0.011 0.000 0.944 82 E HN 0.026 nan 8.360 nan 0.000 0.492 83 L N 2.935 124.184 121.223 0.042 0.000 2.433 83 L HA 0.180 4.521 4.340 0.002 0.000 0.275 83 L C -2.479 174.431 176.870 0.066 0.000 1.128 83 L CA -1.778 53.103 54.840 0.068 0.000 0.875 83 L CB 0.175 42.306 42.059 0.121 0.000 1.171 83 L HN -0.221 nan 8.230 nan 0.000 0.463 84 P HA 0.297 nan 4.420 nan 0.000 0.276 84 P C -1.018 176.326 177.300 0.074 0.000 1.230 84 P CA -0.235 62.890 63.100 0.043 0.000 0.776 84 P CB 0.620 32.338 31.700 0.029 0.000 0.888 85 R N 3.306 123.854 120.500 0.080 0.000 2.457 85 R HA 0.448 4.789 4.340 0.002 0.000 0.284 85 R C -1.760 174.591 176.300 0.086 0.000 1.024 85 R CA -1.495 54.685 56.100 0.132 0.000 1.025 85 R CB -0.029 30.372 30.300 0.167 0.000 1.063 85 R HN 0.460 nan 8.270 nan 0.000 0.493 86 P HA 0.076 nan 4.420 nan 0.000 0.274 86 P C -1.133 176.199 177.300 0.054 0.000 1.231 86 P CA -0.436 62.696 63.100 0.053 0.000 0.790 86 P CB 0.666 32.389 31.700 0.039 0.000 0.951 87 K N -0.288 120.134 120.400 0.036 0.000 2.138 87 K HA 0.442 4.763 4.320 0.002 0.000 0.251 87 K C 0.631 177.248 176.600 0.028 0.000 1.015 87 K CA -0.263 56.042 56.287 0.031 0.000 0.917 87 K CB -0.263 32.249 32.500 0.021 0.000 1.021 87 K HN 0.669 nan 8.250 nan 0.000 0.485 88 G N 0.929 109.745 108.800 0.026 0.000 2.350 88 G HA2 -0.244 3.717 3.960 0.002 0.000 0.298 88 G HA3 -0.244 3.717 3.960 0.002 0.000 0.298 88 G C -0.537 174.377 174.900 0.023 0.000 1.037 88 G CA 0.036 45.149 45.100 0.021 0.000 1.074 88 G HN 0.491 nan 8.290 nan 0.000 0.511 89 L N -0.305 120.938 121.223 0.035 0.000 2.361 89 L HA 0.438 4.779 4.340 0.002 0.000 0.278 89 L C 1.347 178.230 176.870 0.021 0.000 1.113 89 L CA 0.454 55.313 54.840 0.033 0.000 0.849 89 L CB 0.900 42.998 42.059 0.065 0.000 1.155 89 L HN 0.433 nan 8.230 nan 0.000 0.452 90 Q N 3.003 122.807 119.800 0.007 0.000 2.373 90 Q HA 0.169 4.510 4.340 0.002 0.000 0.210 90 Q C -0.018 175.979 176.000 -0.005 0.000 0.913 90 Q CA 0.256 56.060 55.803 0.003 0.000 0.911 90 Q CB 0.651 29.390 28.738 0.001 0.000 1.040 90 Q HN 0.510 nan 8.270 nan 0.000 0.521 91 R N 0.622 121.111 120.500 -0.019 0.000 2.522 91 R HA 0.388 4.729 4.340 0.002 0.000 0.283 91 R C -2.294 173.961 176.300 -0.076 0.000 1.074 91 R CA -0.504 55.577 56.100 -0.032 0.000 0.925 91 R CB 1.180 31.466 30.300 -0.023 0.000 1.205 91 R HN 0.014 nan 8.270 nan 0.000 0.436 92 L N 4.958 126.126 121.223 -0.092 0.000 2.305 92 L HA 0.661 5.002 4.340 0.002 0.000 0.284 92 L C -1.810 174.995 176.870 -0.108 0.000 1.013 92 L CA -0.749 53.985 54.840 -0.176 0.000 0.819 92 L CB 1.520 43.444 42.059 -0.225 0.000 1.227 92 L HN 0.720 nan 8.230 nan 0.000 0.417 93 L N 6.304 127.461 121.223 -0.110 0.000 2.372 93 L HA 0.598 4.939 4.340 0.002 0.000 0.273 93 L C -1.710 175.136 176.870 -0.040 0.000 0.989 93 L CA -0.466 54.346 54.840 -0.048 0.000 0.841 93 L CB 1.626 43.666 42.059 -0.032 0.000 1.225 93 L HN 0.682 nan 8.230 nan 0.000 0.414 94 L N 6.600 127.824 121.223 0.001 0.000 2.305 94 L HA 0.651 4.992 4.340 0.002 0.000 0.284 94 L C -1.180 175.736 176.870 0.077 0.000 1.013 94 L CA 0.005 54.865 54.840 0.033 0.000 0.819 94 L CB 1.150 43.242 42.059 0.054 0.000 1.227 94 L HN 0.567 nan 8.230 nan 0.000 0.417 95 I N 5.378 125.984 120.570 0.060 0.000 2.359 95 I HA 0.320 4.490 4.170 0.002 0.000 0.284 95 I C -0.241 175.920 176.117 0.073 0.000 1.018 95 I CA -0.397 60.948 61.300 0.074 0.000 1.173 95 I CB 0.799 38.831 38.000 0.053 0.000 1.326 95 I HN 0.553 nan 8.210 nan 0.000 0.462 96 N N 5.446 124.191 118.700 0.075 0.000 2.508 96 N HA 0.034 4.775 4.740 0.002 0.000 0.253 96 N C 0.485 176.009 175.510 0.024 0.000 1.145 96 N CA 0.163 53.234 53.050 0.035 0.000 0.973 96 N CB 0.744 39.227 38.487 -0.006 0.000 1.305 96 N HN 0.610 nan 8.380 nan 0.000 0.506 97 N N 1.648 120.379 118.700 0.051 0.000 2.510 97 N HA 0.039 4.780 4.740 0.002 0.000 0.186 97 N C 0.203 175.746 175.510 0.055 0.000 1.051 97 N CA -0.103 52.998 53.050 0.086 0.000 0.877 97 N CB 0.211 38.781 38.487 0.138 0.000 1.183 97 N HN 0.392 nan 8.380 nan 0.000 0.443 98 A N -0.203 122.636 122.820 0.032 0.000 2.567 98 A HA 0.491 4.812 4.320 0.002 0.000 0.240 98 A C 0.597 178.178 177.584 -0.005 0.000 1.053 98 A CA 0.796 52.841 52.037 0.013 0.000 0.755 98 A CB -0.652 18.349 19.000 0.000 0.000 0.978 98 A HN 0.504 nan 8.150 nan 0.000 0.507 99 G N 0.165 108.963 108.800 -0.003 0.000 2.576 99 G HA2 0.664 4.625 3.960 0.002 0.000 0.290 99 G HA3 0.664 4.625 3.960 0.002 0.000 0.290 99 G C -0.779 174.123 174.900 0.004 0.000 1.442 99 G CA 0.199 45.294 45.100 -0.009 0.000 0.792 99 G HN 1.785 nan 8.290 nan 0.000 0.491 100 S N -0.687 115.022 115.700 0.016 0.000 2.569 100 S HA 0.571 5.042 4.470 0.002 0.000 0.280 100 S C 0.417 175.156 174.600 0.231 0.000 1.111 100 S CA -0.640 57.595 58.200 0.059 0.000 0.887 100 S CB 2.010 65.217 63.200 0.012 0.000 1.095 100 S HN 1.012 nan 8.310 nan 0.000 0.476 101 L N 2.528 123.776 121.223 0.042 0.000 2.179 101 L HA 0.451 4.792 4.340 0.002 0.000 0.208 101 L C 1.209 178.055 176.870 -0.041 0.000 1.096 101 L CA 2.312 57.048 54.840 -0.173 0.000 0.779 101 L CB -1.071 40.693 42.059 -0.491 0.000 0.922 101 L HN 1.443 nan 8.230 nan 0.000 0.443 102 G N -0.540 108.295 108.800 0.058 0.000 2.795 102 G HA2 -0.256 3.705 3.960 0.002 0.000 0.664 102 G HA3 -0.256 3.705 3.960 0.002 0.000 0.664 102 G C -0.792 174.017 174.900 -0.151 0.000 1.381 102 G CA -0.172 44.888 45.100 -0.066 0.000 0.853 102 G HN 0.230 nan 8.290 nan 0.000 0.545 103 D N 0.430 120.741 120.400 -0.149 0.000 2.359 103 D HA 0.315 4.955 4.640 0.002 0.000 0.250 103 D C 1.773 178.005 176.300 -0.114 0.000 1.264 103 D CA 0.437 54.367 54.000 -0.116 0.000 0.911 103 D CB 0.677 41.422 40.800 -0.092 0.000 1.056 103 D HN 1.130 nan 8.370 nan 0.000 0.499 104 V N 1.759 121.605 119.914 -0.113 0.000 3.633 104 V HA 0.039 4.160 4.120 0.002 0.000 0.283 104 V C 1.550 177.664 176.094 0.033 0.000 1.305 104 V CA 0.705 62.979 62.300 -0.043 0.000 1.153 104 V CB -0.499 31.248 31.823 -0.127 0.000 0.950 104 V HN 0.450 nan 8.190 nan 0.000 0.432 105 S N -0.636 115.063 115.700 -0.002 0.000 2.558 105 S HA 0.253 4.724 4.470 0.002 0.000 0.217 105 S C 0.620 175.230 174.600 0.017 0.000 0.975 105 S CA -0.181 58.028 58.200 0.014 0.000 0.912 105 S CB -0.275 62.922 63.200 -0.005 0.000 0.776 105 S HN 0.698 nan 8.310 nan 0.000 0.526 106 K N 1.141 121.548 120.400 0.011 0.000 2.207 106 K HA 0.630 4.951 4.320 0.002 0.000 0.255 106 K C 0.455 177.079 176.600 0.039 0.000 0.941 106 K CA -0.481 55.813 56.287 0.012 0.000 0.825 106 K CB 1.672 34.161 32.500 -0.018 0.000 1.119 106 K HN 0.225 nan 8.250 nan 0.000 0.430 107 G N 0.901 109.735 108.800 0.057 0.000 2.634 107 G HA2 -0.012 3.949 3.960 0.002 0.000 0.255 107 G HA3 -0.012 3.949 3.960 0.002 0.000 0.255 107 G C 0.460 175.433 174.900 0.121 0.000 1.205 107 G CA -0.343 44.820 45.100 0.104 0.000 0.884 107 G HN 0.718 nan 8.290 nan 0.000 0.549 108 F N 0.372 120.340 119.950 0.031 0.000 2.115 108 F HA -0.213 4.315 4.527 0.001 0.000 0.300 108 F C 2.624 178.436 175.800 0.019 0.000 1.092 108 F CA 1.902 59.919 58.000 0.028 0.000 1.245 108 F CB 0.040 39.060 39.000 0.034 0.000 0.995 108 F HN 0.102 nan 8.300 nan 0.000 0.481 109 V N 0.015 120.096 119.914 0.278 0.000 2.594 109 V HA -0.279 3.842 4.120 0.002 0.000 0.253 109 V C 1.286 177.409 176.094 0.049 0.000 1.069 109 V CA 2.172 64.580 62.300 0.180 0.000 1.082 109 V CB -0.593 31.314 31.823 0.140 0.000 0.680 109 V HN 0.352 nan 8.190 nan 0.000 0.469 110 D N -0.432 119.974 120.400 0.009 0.000 2.349 110 D HA 0.149 4.790 4.640 0.002 0.000 0.214 110 D C 0.878 177.133 176.300 -0.075 0.000 1.063 110 D CA 0.097 54.083 54.000 -0.023 0.000 0.847 110 D CB 0.307 41.101 40.800 -0.010 0.000 0.933 110 D HN 0.352 nan 8.370 nan 0.000 0.513 111 L N 1.978 123.113 121.223 -0.145 0.000 2.437 111 L HA 0.052 4.393 4.340 0.002 0.000 0.243 111 L C 1.281 178.056 176.870 -0.159 0.000 1.346 111 L CA -0.066 54.654 54.840 -0.198 0.000 1.233 111 L CB -0.293 41.562 42.059 -0.339 0.000 1.436 111 L HN -0.074 nan 8.230 nan 0.000 0.416 112 S N -2.872 112.771 115.700 -0.096 0.000 2.539 112 S HA 0.050 4.521 4.470 0.002 0.000 0.221 112 S C 0.530 175.101 174.600 -0.048 0.000 0.987 112 S CA -0.544 57.619 58.200 -0.061 0.000 0.929 112 S CB 0.184 63.363 63.200 -0.034 0.000 0.832 112 S HN 0.419 nan 8.310 nan 0.000 0.492 113 D N 3.057 123.421 120.400 -0.062 0.000 2.441 113 D HA 0.232 4.873 4.640 0.002 0.000 0.221 113 D C 1.268 177.538 176.300 -0.050 0.000 1.156 113 D CA 0.175 54.146 54.000 -0.049 0.000 0.896 113 D CB 1.415 42.183 40.800 -0.053 0.000 1.028 113 D HN 0.351 nan 8.370 nan 0.000 0.509 114 S N 1.816 117.501 115.700 -0.024 0.000 2.382 114 S HA -0.216 4.255 4.470 0.002 0.000 0.228 114 S C 1.955 176.552 174.600 -0.005 0.000 1.027 114 S CA 1.666 59.863 58.200 -0.005 0.000 0.991 114 S CB -0.519 62.693 63.200 0.019 0.000 0.823 114 S HN 0.560 nan 8.310 nan 0.000 0.469 115 T N -0.488 114.060 114.554 -0.009 0.000 2.857 115 T HA -0.106 4.245 4.350 0.002 0.000 0.266 115 T C 1.975 176.658 174.700 -0.028 0.000 1.048 115 T CA 1.231 63.327 62.100 -0.007 0.000 1.139 115 T CB -0.680 68.186 68.868 -0.003 0.000 0.874 115 T HN 0.501 nan 8.240 nan 0.000 0.455 116 Q N 0.386 120.157 119.800 -0.048 0.000 2.124 116 Q HA -0.077 4.264 4.340 0.002 0.000 0.202 116 Q C 2.343 178.272 176.000 -0.118 0.000 0.977 116 Q CA 1.477 57.239 55.803 -0.069 0.000 0.850 116 Q CB -0.194 28.500 28.738 -0.074 0.000 0.901 116 Q HN 0.539 nan 8.270 nan 0.000 0.429 117 V N 1.649 121.468 119.914 -0.157 0.000 2.379 117 V HA -0.216 3.905 4.120 0.002 0.000 0.245 117 V C 1.979 177.850 176.094 -0.371 0.000 1.044 117 V CA 1.627 63.740 62.300 -0.312 0.000 1.036 117 V CB -0.627 31.062 31.823 -0.222 0.000 0.664 117 V HN 0.396 nan 8.190 nan 0.000 0.453 118 N N 1.036 119.683 118.700 -0.089 0.000 2.104 118 N HA -0.155 4.586 4.740 0.002 0.000 0.190 118 N C 1.635 177.159 175.510 0.023 0.000 1.024 118 N CA 1.449 54.539 53.050 0.065 0.000 0.853 118 N CB -0.520 38.030 38.487 0.105 0.000 1.008 118 N HN 0.472 nan 8.380 nan 0.000 0.424 119 N N 0.362 119.045 118.700 -0.028 0.000 2.166 119 N HA -0.154 4.587 4.740 0.002 0.000 0.186 119 N C 1.668 177.140 175.510 -0.064 0.000 1.019 119 N CA 0.518 53.552 53.050 -0.026 0.000 0.856 119 N CB -0.634 37.837 38.487 -0.027 0.000 0.993 119 N HN 0.386 nan 8.380 nan 0.000 0.426 120 Y N 0.219 120.366 120.300 -0.254 0.000 2.128 120 Y HA -0.220 4.331 4.550 0.001 0.000 0.284 120 Y C 1.896 177.694 175.900 -0.171 0.000 1.154 120 Y CA 1.704 59.616 58.100 -0.314 0.000 1.149 120 Y CB -0.498 37.628 38.460 -0.556 0.000 0.976 120 Y HN 0.100 nan 8.280 nan 0.000 0.505 121 W N -0.469 120.884 121.300 0.088 0.000 2.363 121 W HA -0.133 4.528 4.660 0.002 0.000 0.296 121 W C 2.651 179.138 176.519 -0.053 0.000 1.212 121 W CA 0.637 57.995 57.345 0.022 0.000 1.260 121 W CB -0.670 28.829 29.460 0.065 0.000 1.131 121 W HN 0.088 nan 8.180 nan 0.000 0.530 122 A N 0.643 123.559 122.820 0.159 0.000 1.908 122 A HA -0.228 4.093 4.320 0.002 0.000 0.218 122 A C 1.950 179.537 177.584 0.005 0.000 1.181 122 A CA 1.936 54.017 52.037 0.075 0.000 0.627 122 A CB -0.941 18.088 19.000 0.049 0.000 0.818 122 A HN 0.311 nan 8.150 nan 0.000 0.445 123 L N -0.016 121.163 121.223 -0.074 0.000 2.049 123 L HA -0.021 4.320 4.340 0.002 0.000 0.203 123 L C 1.674 178.465 176.870 -0.131 0.000 1.074 123 L CA 2.182 56.953 54.840 -0.116 0.000 0.749 123 L CB -0.697 41.253 42.059 -0.181 0.000 0.907 123 L HN 0.357 nan 8.230 nan 0.000 0.439 124 N N -1.111 117.459 118.700 -0.217 0.000 2.415 124 N HA 0.041 4.782 4.740 0.002 0.000 0.176 124 N C 1.597 177.084 175.510 -0.038 0.000 1.042 124 N CA 1.079 54.019 53.050 -0.184 0.000 0.902 124 N CB 0.602 38.854 38.487 -0.392 0.000 0.986 124 N HN 0.391 nan 8.380 nan 0.000 0.447 125 L N -0.426 120.820 121.223 0.038 0.000 2.614 125 L HA 0.112 4.452 4.340 0.002 0.000 0.185 125 L C 1.997 178.896 176.870 0.049 0.000 1.098 125 L CA 0.509 55.385 54.840 0.061 0.000 0.852 125 L CB -0.568 41.556 42.059 0.108 0.000 1.213 125 L HN -0.086 nan 8.230 nan 0.000 0.491 126 T N 0.109 114.700 114.554 0.063 0.000 2.777 126 T HA -0.158 4.193 4.350 0.002 0.000 0.266 126 T C 2.079 176.806 174.700 0.044 0.000 1.040 126 T CA 1.801 63.934 62.100 0.055 0.000 1.141 126 T CB -0.194 68.711 68.868 0.063 0.000 0.868 126 T HN 0.447 nan 8.240 nan 0.000 0.444 127 S N 2.791 118.509 115.700 0.031 0.000 2.368 127 S HA -0.193 4.278 4.470 0.002 0.000 0.224 127 S C 2.245 176.869 174.600 0.040 0.000 1.029 127 S CA 1.667 59.884 58.200 0.027 0.000 0.988 127 S CB -0.679 62.526 63.200 0.010 0.000 0.838 127 S HN 0.606 nan 8.310 nan 0.000 0.462 128 M N 1.202 120.822 119.600 0.034 0.000 2.175 128 M HA 0.191 4.672 4.480 0.002 0.000 0.264 128 M C 1.988 178.358 176.300 0.116 0.000 1.063 128 M CA 1.402 56.735 55.300 0.055 0.000 1.119 128 M CB -0.934 31.665 32.600 -0.002 0.000 1.377 128 M HN 0.312 nan 8.290 nan 0.000 0.415 129 L N 0.617 121.903 121.223 0.104 0.000 2.005 129 L HA -0.074 4.267 4.340 0.002 0.000 0.207 129 L C 2.190 179.120 176.870 0.101 0.000 1.072 129 L CA 1.808 56.724 54.840 0.127 0.000 0.744 129 L CB -1.114 41.001 42.059 0.093 0.000 0.895 129 L HN 0.604 nan 8.230 nan 0.000 0.433 130 C N -0.578 118.766 119.300 0.073 0.000 2.429 130 C HA -0.136 4.325 4.460 0.002 0.000 0.277 130 C C 2.816 177.845 174.990 0.066 0.000 1.262 130 C CA 0.851 59.906 59.018 0.060 0.000 1.733 130 C CB -1.148 26.621 27.740 0.047 0.000 2.010 130 C HN 0.627 nan 8.230 nan 0.000 0.483 131 L N 0.478 121.746 121.223 0.074 0.000 1.994 131 L HA -0.193 4.148 4.340 0.002 0.000 0.208 131 L C 2.742 179.668 176.870 0.095 0.000 1.071 131 L CA 1.978 56.865 54.840 0.079 0.000 0.745 131 L CB -0.697 41.408 42.059 0.077 0.000 0.892 131 L HN 0.390 nan 8.230 nan 0.000 0.431 132 T N -0.969 113.659 114.554 0.122 0.000 2.652 132 T HA -0.203 4.148 4.350 0.002 0.000 0.267 132 T C 2.017 176.758 174.700 0.068 0.000 1.039 132 T CA 1.743 63.915 62.100 0.120 0.000 1.153 132 T CB -0.393 68.591 68.868 0.193 0.000 0.863 132 T HN 0.602 nan 8.240 nan 0.000 0.428 133 S N 2.094 117.832 115.700 0.063 0.000 2.382 133 S HA -0.126 4.345 4.470 0.002 0.000 0.228 133 S C 2.277 176.905 174.600 0.046 0.000 1.027 133 S CA 1.533 59.758 58.200 0.040 0.000 0.991 133 S CB -0.648 62.575 63.200 0.038 0.000 0.823 133 S HN 0.611 nan 8.310 nan 0.000 0.469 134 S N 0.671 116.406 115.700 0.058 0.000 2.470 134 S HA 0.150 4.621 4.470 0.002 0.000 0.225 134 S C 1.734 176.388 174.600 0.091 0.000 1.006 134 S CA 0.512 58.747 58.200 0.058 0.000 0.934 134 S CB -0.549 62.681 63.200 0.050 0.000 0.778 134 S HN 0.338 nan 8.310 nan 0.000 0.517 135 V N 2.013 121.997 119.914 0.116 0.000 2.358 135 V HA -0.020 4.101 4.120 0.002 0.000 0.246 135 V C 2.414 178.639 176.094 0.218 0.000 1.047 135 V CA 1.570 63.985 62.300 0.190 0.000 1.035 135 V CB -0.646 31.258 31.823 0.134 0.000 0.658 135 V HN 0.490 nan 8.190 nan 0.000 0.452 136 L N -0.544 120.751 121.223 0.120 0.000 2.217 136 L HA -0.115 4.226 4.340 0.002 0.000 0.211 136 L C 2.439 179.358 176.870 0.081 0.000 1.107 136 L CA 1.277 56.175 54.840 0.095 0.000 0.783 136 L CB -0.416 41.663 42.059 0.034 0.000 0.919 136 L HN 0.267 nan 8.230 nan 0.000 0.442 137 K N 0.329 120.765 120.400 0.060 0.000 2.116 137 K HA -0.045 4.276 4.320 0.002 0.000 0.203 137 K C 2.148 178.745 176.600 -0.004 0.000 1.052 137 K CA 1.062 57.364 56.287 0.025 0.000 0.952 137 K CB 0.002 32.510 32.500 0.014 0.000 0.729 137 K HN 0.212 nan 8.250 nan 0.000 0.446 138 A N 0.062 122.881 122.820 -0.001 0.000 1.929 138 A HA 0.015 4.336 4.320 0.002 0.000 0.216 138 A C 0.359 177.721 177.584 -0.369 0.000 1.176 138 A CA 0.847 52.781 52.037 -0.172 0.000 0.628 138 A CB -0.182 18.727 19.000 -0.153 0.000 0.816 138 A HN 0.236 nan 8.150 nan 0.000 0.444 139 F N 1.364 121.316 119.950 0.002 0.000 2.310 139 F HA 0.351 4.879 4.527 0.002 0.000 0.365 139 F C -2.265 173.533 175.800 -0.002 0.000 1.080 139 F CA -2.898 55.103 58.000 0.001 0.000 1.187 139 F CB 1.021 40.023 39.000 0.004 0.000 1.465 139 F HN 0.066 nan 8.300 nan 0.000 0.496 140 P HA 0.056 nan 4.420 nan 0.000 0.276 140 P C -0.417 176.920 177.300 0.062 0.000 1.261 140 P CA -0.418 62.717 63.100 0.057 0.000 0.800 140 P CB 0.961 32.670 31.700 0.015 0.000 1.066 141 D N -0.191 120.232 120.400 0.039 0.000 2.571 141 D HA 0.156 4.797 4.640 0.002 0.000 0.231 141 D C -0.527 175.791 176.300 0.029 0.000 1.133 141 D CA 1.172 55.190 54.000 0.030 0.000 0.862 141 D CB 0.164 40.974 40.800 0.015 0.000 1.179 141 D HN 0.257 nan 8.370 nan 0.000 0.474 142 S N 2.503 118.220 115.700 0.029 0.000 2.535 142 S HA 0.481 4.952 4.470 0.002 0.000 0.272 142 S C -2.834 171.779 174.600 0.020 0.000 1.149 142 S CA -1.348 56.868 58.200 0.028 0.000 0.888 142 S CB 1.169 64.395 63.200 0.043 0.000 1.110 142 S HN 0.261 nan 8.310 nan 0.000 0.463 143 P HA 0.264 nan 4.420 nan 0.000 0.262 143 P C 0.883 178.190 177.300 0.011 0.000 1.182 143 P CA 1.385 64.491 63.100 0.010 0.000 0.761 143 P CB 0.198 31.903 31.700 0.008 0.000 0.795 144 G N 1.698 110.502 108.800 0.007 0.000 2.168 144 G HA2 -0.264 3.697 3.960 0.002 0.000 0.263 144 G HA3 -0.264 3.697 3.960 0.002 0.000 0.263 144 G C -0.219 174.686 174.900 0.008 0.000 0.977 144 G CA 0.069 45.173 45.100 0.006 0.000 0.659 144 G HN 0.597 nan 8.290 nan 0.000 0.533 145 L N 1.231 122.461 121.223 0.012 0.000 2.276 145 L HA 0.647 4.988 4.340 0.002 0.000 0.286 145 L C -0.119 176.755 176.870 0.007 0.000 1.024 145 L CA -1.448 53.401 54.840 0.015 0.000 0.826 145 L CB 1.210 43.288 42.059 0.033 0.000 1.211 145 L HN 0.158 nan 8.230 nan 0.000 0.422 146 N N 5.333 124.033 118.700 -0.001 0.000 2.408 146 N HA 0.233 4.974 4.740 0.002 0.000 0.257 146 N C -0.916 174.591 175.510 -0.005 0.000 1.064 146 N CA -0.139 52.908 53.050 -0.005 0.000 0.952 146 N CB 0.663 39.146 38.487 -0.008 0.000 1.093 146 N HN 0.607 nan 8.380 nan 0.000 0.490 147 R N 2.495 122.994 120.500 -0.000 0.000 2.229 147 R HA 0.347 4.688 4.340 0.002 0.000 0.332 147 R C -0.580 175.727 176.300 0.011 0.000 0.989 147 R CA -0.502 55.597 56.100 -0.002 0.000 0.842 147 R CB 1.186 31.490 30.300 0.006 0.000 1.119 147 R HN 0.401 nan 8.270 nan 0.000 0.456 148 T N 2.530 117.097 114.554 0.021 0.000 2.824 148 T HA 0.366 4.717 4.350 0.002 0.000 0.282 148 T C -0.338 174.397 174.700 0.058 0.000 0.993 148 T CA -0.742 61.398 62.100 0.066 0.000 0.967 148 T CB 1.749 70.683 68.868 0.110 0.000 0.960 148 T HN 0.399 nan 8.240 nan 0.000 0.441 149 V N 1.005 120.962 119.914 0.071 0.000 2.555 149 V HA 0.914 5.035 4.120 0.002 0.000 0.302 149 V C -0.637 175.619 176.094 0.269 0.000 1.038 149 V CA -0.830 61.541 62.300 0.119 0.000 0.887 149 V CB 1.607 33.420 31.823 -0.017 0.000 0.991 149 V HN 0.606 nan 8.190 nan 0.000 0.434 150 V N 3.992 124.087 119.914 0.302 0.000 2.495 150 V HA 0.515 4.636 4.120 0.002 0.000 0.298 150 V C -0.303 175.904 176.094 0.189 0.000 1.031 150 V CA -0.415 62.030 62.300 0.242 0.000 0.871 150 V CB 1.665 33.549 31.823 0.101 0.000 0.988 150 V HN 1.087 nan 8.190 nan 0.000 0.432 151 N N 4.821 123.522 118.700 0.002 0.000 2.424 151 N HA 0.355 5.096 4.740 0.002 0.000 0.271 151 N C -0.718 174.721 175.510 -0.118 0.000 0.985 151 N CA -0.553 52.304 53.050 -0.320 0.000 0.921 151 N CB 0.958 38.918 38.487 -0.878 0.000 1.149 151 N HN 0.469 nan 8.380 nan 0.000 0.492 152 I N 2.535 123.065 120.570 -0.067 0.000 2.406 152 I HA 0.096 4.267 4.170 0.002 0.000 0.293 152 I C 1.057 177.113 176.117 -0.103 0.000 1.101 152 I CA 0.184 61.464 61.300 -0.032 0.000 1.334 152 I CB -0.567 37.448 38.000 0.025 0.000 1.421 152 I HN 0.538 nan 8.210 nan 0.000 0.513 153 S N 4.621 120.244 115.700 -0.129 0.000 2.521 153 S HA 0.677 5.148 4.470 0.002 0.000 0.278 153 S C 0.067 174.623 174.600 -0.073 0.000 1.140 153 S CA -0.260 57.882 58.200 -0.097 0.000 1.028 153 S CB 1.370 64.531 63.200 -0.064 0.000 1.203 153 S HN 0.717 nan 8.310 nan 0.000 0.491 154 S N -1.106 114.621 115.700 0.044 0.000 2.587 154 S HA 0.348 4.819 4.470 0.002 0.000 0.269 154 S C 0.082 174.822 174.600 0.233 0.000 1.154 154 S CA -0.459 57.804 58.200 0.105 0.000 0.824 154 S CB 0.729 64.016 63.200 0.145 0.000 1.118 154 S HN 0.640 nan 8.310 nan 0.000 0.462 155 L N 2.486 123.857 121.223 0.248 0.000 2.129 155 L HA -0.002 4.339 4.340 0.002 0.000 0.212 155 L C 2.192 179.235 176.870 0.288 0.000 1.087 155 L CA 2.351 57.356 54.840 0.275 0.000 0.757 155 L CB -0.864 41.371 42.059 0.293 0.000 0.896 155 L HN 0.829 nan 8.230 nan 0.000 0.434 156 C N -0.614 118.903 119.300 0.361 0.000 2.449 156 C HA 0.053 4.514 4.460 0.002 0.000 0.283 156 C C 2.861 177.955 174.990 0.174 0.000 1.453 156 C CA 0.370 59.629 59.018 0.401 0.000 1.779 156 C CB -1.980 26.101 27.740 0.568 0.000 1.779 156 C HN 0.696 nan 8.230 nan 0.000 0.546 157 A N 0.310 123.184 122.820 0.090 0.000 2.014 157 A HA 0.046 4.367 4.320 0.002 0.000 0.218 157 A C 1.941 179.501 177.584 -0.040 0.000 1.163 157 A CA 1.269 53.316 52.037 0.016 0.000 0.652 157 A CB -0.238 18.784 19.000 0.035 0.000 0.808 157 A HN 0.643 nan 8.150 nan 0.000 0.449 158 L N -2.412 118.772 121.223 -0.065 0.000 2.537 158 L HA 0.230 4.571 4.340 0.002 0.000 0.224 158 L C 0.777 177.599 176.870 -0.080 0.000 1.065 158 L CA 0.048 54.821 54.840 -0.111 0.000 0.860 158 L CB 0.231 42.175 42.059 -0.190 0.000 1.086 158 L HN 0.262 nan 8.230 nan 0.000 0.482 159 Q N 1.377 121.146 119.800 -0.052 0.000 2.325 159 Q HA 0.391 4.732 4.340 0.002 0.000 0.270 159 Q C -2.568 173.241 176.000 -0.320 0.000 1.020 159 Q CA -2.233 53.446 55.803 -0.206 0.000 0.785 159 Q CB 2.194 30.793 28.738 -0.232 0.000 1.259 159 Q HN -0.170 nan 8.270 nan 0.000 0.452 160 P HA 0.205 nan 4.420 nan 0.000 0.275 160 P C -1.125 175.767 177.300 -0.680 0.000 1.228 160 P CA 0.083 63.009 63.100 -0.291 0.000 0.786 160 P CB 0.561 32.149 31.700 -0.187 0.000 0.927 161 F N 0.129 120.054 119.950 -0.041 0.000 2.569 161 F HA 0.324 4.852 4.527 0.003 0.000 0.312 161 F C 0.844 176.526 175.800 -0.198 0.000 1.109 161 F CA -1.114 56.750 58.000 -0.227 0.000 0.919 161 F CB 2.005 40.672 39.000 -0.556 0.000 1.211 161 F HN 0.038 nan 8.300 nan 0.000 0.446 162 K N 1.469 121.851 120.400 -0.030 0.000 2.504 162 K HA 0.220 4.540 4.320 0.002 0.000 0.278 162 K C 0.991 177.603 176.600 0.019 0.000 1.025 162 K CA 1.305 57.586 56.287 -0.011 0.000 1.093 162 K CB -0.034 32.449 32.500 -0.030 0.000 0.873 162 K HN 1.012 nan 8.250 nan 0.000 0.483 163 G N 2.887 111.783 108.800 0.160 0.000 2.179 163 G HA2 -0.197 3.764 3.960 0.002 0.000 0.260 163 G HA3 -0.197 3.764 3.960 0.002 0.000 0.260 163 G C -0.317 174.882 174.900 0.498 0.000 0.977 163 G CA -0.120 45.144 45.100 0.273 0.000 0.641 163 G HN 0.667 nan 8.290 nan 0.000 0.533 164 W N 0.913 122.290 121.300 0.128 0.000 2.616 164 W HA 0.764 5.424 4.660 0.001 0.000 0.419 164 W C 1.572 178.190 176.519 0.165 0.000 0.835 164 W CA -0.779 56.650 57.345 0.140 0.000 2.483 164 W CB -0.639 28.949 29.460 0.213 0.000 1.289 164 W HN 0.412 nan 8.180 nan 0.000 0.755 165 A N 0.259 123.273 122.820 0.323 0.000 1.865 165 A HA -0.208 4.113 4.320 0.002 0.000 0.217 165 A C 2.016 179.716 177.584 0.193 0.000 1.191 165 A CA 1.569 53.773 52.037 0.279 0.000 0.623 165 A CB -0.590 18.597 19.000 0.311 0.000 0.826 165 A HN 0.300 nan 8.150 nan 0.000 0.444 166 L N -2.430 118.784 121.223 -0.014 0.000 2.046 166 L HA -0.197 4.144 4.340 0.002 0.000 0.208 166 L C 2.631 179.474 176.870 -0.045 0.000 1.077 166 L CA 1.867 56.551 54.840 -0.260 0.000 0.747 166 L CB -0.654 40.827 42.059 -0.964 0.000 0.896 166 L HN 0.586 nan 8.230 nan 0.000 0.432 167 Y N 0.140 120.382 120.300 -0.098 0.000 2.114 167 Y HA -0.307 4.244 4.550 0.002 0.000 0.284 167 Y C 2.746 178.782 175.900 0.227 0.000 1.143 167 Y CA 1.633 59.798 58.100 0.108 0.000 1.135 167 Y CB -0.565 37.886 38.460 -0.016 0.000 0.980 167 Y HN 0.156 nan 8.280 nan 0.000 0.499 168 C N 0.109 119.603 119.300 0.323 0.000 2.432 168 C HA -0.163 4.298 4.460 0.002 0.000 0.277 168 C C 3.052 178.134 174.990 0.154 0.000 1.249 168 C CA 1.185 60.342 59.018 0.232 0.000 1.725 168 C CB -1.795 26.130 27.740 0.308 0.000 2.028 168 C HN 0.724 nan 8.230 nan 0.000 0.477 169 A N 0.812 123.767 122.820 0.225 0.000 1.908 169 A HA 0.027 4.348 4.320 0.002 0.000 0.218 169 A C 2.410 180.126 177.584 0.220 0.000 1.181 169 A CA 2.185 54.359 52.037 0.227 0.000 0.627 169 A CB -1.277 17.933 19.000 0.350 0.000 0.818 169 A HN 0.562 nan 8.150 nan 0.000 0.445 170 G N -0.453 108.563 108.800 0.361 0.000 2.418 170 G HA2 -0.200 3.761 3.960 0.002 0.000 0.217 170 G HA3 -0.200 3.761 3.960 0.002 0.000 0.217 170 G C 1.619 176.563 174.900 0.074 0.000 1.158 170 G CA 1.067 46.368 45.100 0.335 0.000 0.771 170 G HN 0.386 nan 8.290 nan 0.000 0.545 171 K N 0.918 121.291 120.400 -0.045 0.000 2.097 171 K HA 0.139 4.460 4.320 0.002 0.000 0.205 171 K C 2.834 179.415 176.600 -0.033 0.000 1.050 171 K CA 1.057 57.279 56.287 -0.109 0.000 0.938 171 K CB -0.704 31.665 32.500 -0.218 0.000 0.718 171 K HN 0.262 nan 8.250 nan 0.000 0.442 172 A N 1.343 124.164 122.820 0.002 0.000 1.933 172 A HA -0.061 4.260 4.320 0.002 0.000 0.218 172 A C 2.382 179.967 177.584 0.002 0.000 1.175 172 A CA 1.968 54.009 52.037 0.006 0.000 0.628 172 A CB -0.510 18.499 19.000 0.015 0.000 0.814 172 A HN 0.277 nan 8.150 nan 0.000 0.444 173 A N -0.154 122.665 122.820 -0.003 0.000 1.898 173 A HA -0.112 4.209 4.320 0.002 0.000 0.216 173 A C 2.219 179.799 177.584 -0.007 0.000 1.181 173 A CA 1.471 53.497 52.037 -0.019 0.000 0.620 173 A CB -0.427 18.538 19.000 -0.057 0.000 0.819 173 A HN 0.526 nan 8.150 nan 0.000 0.442 174 R N -0.252 120.232 120.500 -0.027 0.000 2.083 174 R HA -0.146 4.195 4.340 0.002 0.000 0.237 174 R C 1.784 178.046 176.300 -0.064 0.000 1.137 174 R CA 1.676 57.727 56.100 -0.083 0.000 0.951 174 R CB -0.478 29.726 30.300 -0.160 0.000 0.851 174 R HN 0.463 nan 8.270 nan 0.000 0.434 175 D N 0.086 120.475 120.400 -0.019 0.000 2.133 175 D HA -0.194 4.447 4.640 0.002 0.000 0.195 175 D C 1.701 178.065 176.300 0.107 0.000 0.997 175 D CA 1.315 55.348 54.000 0.056 0.000 0.840 175 D CB -0.054 40.795 40.800 0.081 0.000 0.947 175 D HN 0.037 nan 8.370 nan 0.000 0.452 176 M N -0.298 119.345 119.600 0.073 0.000 2.200 176 M HA 0.019 4.500 4.480 0.002 0.000 0.265 176 M C 1.659 178.025 176.300 0.111 0.000 1.066 176 M CA 1.144 56.489 55.300 0.076 0.000 1.127 176 M CB -0.260 32.362 32.600 0.036 0.000 1.379 176 M HN 0.001 nan 8.290 nan 0.000 0.420 177 L N -1.073 120.229 121.223 0.132 0.000 2.012 177 L HA -0.228 4.113 4.340 0.002 0.000 0.210 177 L C 2.164 179.213 176.870 0.298 0.000 1.073 177 L CA 1.288 56.244 54.840 0.193 0.000 0.748 177 L CB -0.807 41.385 42.059 0.221 0.000 0.891 177 L HN 0.214 nan 8.230 nan 0.000 0.431 178 F N 0.098 120.068 119.950 0.033 0.000 2.234 178 F HA -0.175 4.353 4.527 0.002 0.000 0.299 178 F C 2.686 178.516 175.800 0.049 0.000 1.087 178 F CA 1.006 59.032 58.000 0.043 0.000 1.340 178 F CB -0.634 38.395 39.000 0.048 0.000 1.031 178 F HN 0.125 nan 8.300 nan 0.000 0.500 179 Q N -0.526 119.402 119.800 0.213 0.000 2.124 179 Q HA -0.151 4.190 4.340 0.002 0.000 0.202 179 Q C 2.373 178.419 176.000 0.077 0.000 0.977 179 Q CA 1.628 57.507 55.803 0.127 0.000 0.850 179 Q CB -0.350 28.451 28.738 0.106 0.000 0.901 179 Q HN 0.245 nan 8.270 nan 0.000 0.429 180 V N 0.956 120.912 119.914 0.071 0.000 2.307 180 V HA -0.250 3.871 4.120 0.002 0.000 0.245 180 V C 2.182 178.283 176.094 0.011 0.000 1.045 180 V CA 1.438 63.762 62.300 0.039 0.000 1.024 180 V CB -0.577 31.270 31.823 0.039 0.000 0.651 180 V HN 0.332 nan 8.190 nan 0.000 0.449 181 L N 1.219 122.434 121.223 -0.014 0.000 2.043 181 L HA -0.182 4.159 4.340 0.002 0.000 0.212 181 L C 2.422 179.251 176.870 -0.069 0.000 1.075 181 L CA 2.514 57.305 54.840 -0.082 0.000 0.752 181 L CB -0.967 40.956 42.059 -0.228 0.000 0.891 181 L HN 0.237 nan 8.230 nan 0.000 0.432 182 A N -0.825 121.972 122.820 -0.039 0.000 1.972 182 A HA -0.154 4.167 4.320 0.002 0.000 0.219 182 A C 2.290 179.875 177.584 0.002 0.000 1.169 182 A CA 1.908 53.941 52.037 -0.007 0.000 0.635 182 A CB -0.787 18.238 19.000 0.041 0.000 0.810 182 A HN 0.528 nan 8.150 nan 0.000 0.446 183 L N -1.123 120.104 121.223 0.007 0.000 2.109 183 L HA -0.127 4.214 4.340 0.002 0.000 0.207 183 L C 2.569 179.438 176.870 -0.002 0.000 1.086 183 L CA 1.326 56.171 54.840 0.007 0.000 0.760 183 L CB -0.423 41.644 42.059 0.013 0.000 0.910 183 L HN 0.488 nan 8.230 nan 0.000 0.437 184 E N -0.360 119.835 120.200 -0.009 0.000 2.112 184 E HA -0.072 4.279 4.350 0.002 0.000 0.190 184 E C 0.248 176.839 176.600 -0.015 0.000 0.979 184 E CA 0.584 56.977 56.400 -0.011 0.000 0.814 184 E CB 0.399 30.091 29.700 -0.014 0.000 0.762 184 E HN 0.269 nan 8.360 nan 0.000 0.460 185 E N 0.423 120.608 120.200 -0.024 0.000 2.916 185 E HA 0.129 4.479 4.350 0.002 0.000 0.217 185 E C -2.136 174.451 176.600 -0.022 0.000 1.100 185 E CA -1.715 54.670 56.400 -0.025 0.000 0.891 185 E CB 1.248 30.925 29.700 -0.038 0.000 1.311 185 E HN 0.096 nan 8.360 nan 0.000 0.421 186 P HA -0.078 nan 4.420 nan 0.000 0.222 186 P C 0.858 178.147 177.300 -0.017 0.000 1.147 186 P CA 0.776 63.868 63.100 -0.013 0.000 0.790 186 P CB 0.444 32.138 31.700 -0.011 0.000 0.780 187 N N -0.848 117.843 118.700 -0.015 0.000 2.515 187 N HA -0.001 4.740 4.740 0.002 0.000 0.185 187 N C 0.049 175.550 175.510 -0.015 0.000 1.109 187 N CA 0.453 53.494 53.050 -0.015 0.000 0.903 187 N CB -0.052 38.430 38.487 -0.008 0.000 0.969 187 N HN 0.081 nan 8.380 nan 0.000 0.450 188 V N 2.469 122.372 119.914 -0.019 0.000 2.394 188 V HA 0.265 4.386 4.120 0.002 0.000 0.282 188 V C 0.402 176.492 176.094 -0.006 0.000 1.031 188 V CA -0.875 61.413 62.300 -0.019 0.000 0.881 188 V CB 1.746 33.543 31.823 -0.043 0.000 0.982 188 V HN -0.000 nan 8.190 nan 0.000 0.451 189 R N 3.753 124.265 120.500 0.019 0.000 2.216 189 R HA 0.449 4.790 4.340 0.002 0.000 0.332 189 R C -0.862 175.543 176.300 0.175 0.000 1.056 189 R CA -0.269 55.878 56.100 0.079 0.000 0.901 189 R CB 1.154 31.483 30.300 0.048 0.000 1.039 189 R HN 0.471 nan 8.270 nan 0.000 0.456 190 V N 5.069 125.111 119.914 0.213 0.000 2.459 190 V HA 0.388 4.509 4.120 0.002 0.000 0.295 190 V C -0.380 175.895 176.094 0.303 0.000 1.029 190 V CA -0.936 61.469 62.300 0.175 0.000 0.874 190 V CB 1.728 33.566 31.823 0.024 0.000 0.985 190 V HN 0.481 nan 8.190 nan 0.000 0.438 191 L N 5.044 126.389 121.223 0.203 0.000 2.406 191 L HA 0.625 4.966 4.340 0.002 0.000 0.272 191 L C -0.625 176.297 176.870 0.087 0.000 0.980 191 L CA -0.153 54.660 54.840 -0.046 0.000 0.831 191 L CB 2.032 43.797 42.059 -0.490 0.000 1.253 191 L HN 0.541 nan 8.230 nan 0.000 0.406 192 N N 4.487 123.218 118.700 0.052 0.000 2.485 192 N HA 0.202 4.943 4.740 0.002 0.000 0.243 192 N C -1.683 173.766 175.510 -0.102 0.000 0.987 192 N CA -0.137 52.915 53.050 0.004 0.000 0.940 192 N CB 1.112 39.639 38.487 0.067 0.000 1.122 192 N HN 0.543 nan 8.380 nan 0.000 0.509 193 Y N 1.744 121.912 120.300 -0.219 0.000 2.334 193 Y HA 0.521 5.071 4.550 0.001 0.000 0.336 193 Y C -0.718 175.041 175.900 -0.234 0.000 0.960 193 Y CA -1.291 56.667 58.100 -0.236 0.000 1.164 193 Y CB 0.978 39.345 38.460 -0.155 0.000 1.155 193 Y HN 0.519 nan 8.280 nan 0.000 0.478 194 A N 9.189 131.493 122.820 -0.860 0.000 2.260 194 A HA 0.445 4.766 4.320 0.002 0.000 0.312 194 A C -2.157 174.860 177.584 -0.945 0.000 1.321 194 A CA -1.600 50.044 52.037 -0.656 0.000 0.928 194 A CB 0.257 19.075 19.000 -0.304 0.000 1.158 194 A HN 0.673 nan 8.150 nan 0.000 0.542 195 P HA 0.129 nan 4.420 nan 0.000 0.241 195 P C 0.827 177.814 177.300 -0.522 0.000 1.191 195 P CA 1.354 63.995 63.100 -0.765 0.000 0.771 195 P CB 0.027 31.190 31.700 -0.895 0.000 0.929 196 G N 1.165 109.779 108.800 -0.309 0.000 2.756 196 G HA2 -0.114 3.847 3.960 0.002 0.000 0.678 196 G HA3 -0.114 3.847 3.960 0.002 0.000 0.678 196 G C -2.956 171.867 174.900 -0.128 0.000 1.349 196 G CA -0.756 44.260 45.100 -0.139 0.000 0.847 196 G HN 0.050 nan 8.290 nan 0.000 0.548 197 P HA 0.423 nan 4.420 nan 0.000 0.275 197 P C -0.017 177.236 177.300 -0.078 0.000 1.276 197 P CA 0.085 63.175 63.100 -0.016 0.000 0.782 197 P CB 0.408 32.137 31.700 0.048 0.000 0.851 198 L N 2.742 123.906 121.223 -0.097 0.000 2.334 198 L HA 0.349 4.689 4.340 0.002 0.000 0.275 198 L C 0.968 177.808 176.870 -0.050 0.000 1.036 198 L CA -0.757 54.028 54.840 -0.092 0.000 0.807 198 L CB 0.999 43.002 42.059 -0.094 0.000 1.231 198 L HN 0.197 nan 8.230 nan 0.000 0.438 199 D N 2.089 122.468 120.400 -0.034 0.000 2.600 199 D HA 0.097 4.738 4.640 0.002 0.000 0.226 199 D C -0.056 176.235 176.300 -0.015 0.000 1.119 199 D CA 0.095 54.082 54.000 -0.022 0.000 1.051 199 D CB 0.038 40.829 40.800 -0.015 0.000 1.106 199 D HN 0.651 nan 8.370 nan 0.000 0.491 200 T N -1.797 112.744 114.554 -0.022 0.000 2.858 200 T HA 0.273 4.624 4.350 0.002 0.000 0.285 200 T C 1.039 175.719 174.700 -0.033 0.000 1.052 200 T CA -0.787 61.303 62.100 -0.017 0.000 1.009 200 T CB 1.289 70.155 68.868 -0.004 0.000 1.241 200 T HN -0.173 nan 8.240 nan 0.000 0.542 201 D N -0.088 120.294 120.400 -0.031 0.000 2.182 201 D HA -0.107 4.534 4.640 0.002 0.000 0.201 201 D C 1.744 178.002 176.300 -0.070 0.000 0.986 201 D CA 1.173 55.147 54.000 -0.043 0.000 0.847 201 D CB -0.143 40.636 40.800 -0.035 0.000 0.942 201 D HN 0.551 nan 8.370 nan 0.000 0.467 202 M N 0.286 119.835 119.600 -0.084 0.000 2.132 202 M HA -0.223 4.258 4.480 0.002 0.000 0.263 202 M C 2.176 178.371 176.300 -0.176 0.000 1.065 202 M CA 1.372 56.585 55.300 -0.144 0.000 1.122 202 M CB 0.123 32.632 32.600 -0.151 0.000 1.365 202 M HN -0.188 nan 8.290 nan 0.000 0.411 203 Q N 0.599 120.324 119.800 -0.125 0.000 2.084 203 Q HA -0.264 4.077 4.340 0.002 0.000 0.202 203 Q C 1.896 177.849 176.000 -0.078 0.000 0.978 203 Q CA 2.360 58.101 55.803 -0.103 0.000 0.844 203 Q CB -0.439 28.261 28.738 -0.062 0.000 0.898 203 Q HN 0.684 nan 8.270 nan 0.000 0.426 204 Q N -0.795 118.966 119.800 -0.065 0.000 2.050 204 Q HA -0.190 4.151 4.340 0.002 0.000 0.202 204 Q C 1.972 177.937 176.000 -0.058 0.000 0.980 204 Q CA 1.546 57.320 55.803 -0.048 0.000 0.840 204 Q CB -0.258 28.456 28.738 -0.040 0.000 0.898 204 Q HN 0.464 nan 8.270 nan 0.000 0.424 205 L N 0.717 121.887 121.223 -0.088 0.000 1.990 205 L HA -0.190 4.151 4.340 0.002 0.000 0.213 205 L C 2.304 179.108 176.870 -0.110 0.000 1.072 205 L CA 2.383 57.161 54.840 -0.103 0.000 0.755 205 L CB -0.972 41.005 42.059 -0.138 0.000 0.889 205 L HN 0.306 nan 8.230 nan 0.000 0.432 206 A N -0.666 122.058 122.820 -0.160 0.000 1.883 206 A HA -0.290 4.031 4.320 0.002 0.000 0.217 206 A C 2.536 180.148 177.584 0.048 0.000 1.186 206 A CA 2.007 53.984 52.037 -0.101 0.000 0.624 206 A CB -0.713 18.180 19.000 -0.178 0.000 0.822 206 A HN 0.511 nan 8.150 nan 0.000 0.444 207 R N -0.369 120.140 120.500 0.015 0.000 2.120 207 R HA -0.133 4.208 4.340 0.002 0.000 0.234 207 R C 1.661 177.972 176.300 0.018 0.000 1.123 207 R CA 1.820 57.935 56.100 0.026 0.000 0.975 207 R CB -0.134 30.169 30.300 0.004 0.000 0.866 207 R HN 0.689 nan 8.270 nan 0.000 0.446 208 E N -1.694 118.508 120.200 0.002 0.000 2.389 208 E HA -0.011 4.340 4.350 0.002 0.000 0.199 208 E C 1.110 177.712 176.600 0.004 0.000 0.978 208 E CA 1.124 57.524 56.400 -0.001 0.000 0.912 208 E CB 0.947 30.640 29.700 -0.012 0.000 0.907 208 E HN 0.434 nan 8.360 nan 0.000 0.494 209 T N -2.470 112.087 114.554 0.005 0.000 3.003 209 T HA 0.180 4.531 4.350 0.002 0.000 0.261 209 T C 0.862 175.587 174.700 0.040 0.000 1.003 209 T CA -0.414 61.689 62.100 0.006 0.000 0.917 209 T CB 0.379 69.233 68.868 -0.023 0.000 1.084 209 T HN -0.210 nan 8.240 nan 0.000 0.522 210 S N 2.075 117.830 115.700 0.092 0.000 2.558 210 S HA 0.154 4.625 4.470 0.002 0.000 0.293 210 S C 1.690 176.354 174.600 0.108 0.000 1.292 210 S CA -0.349 57.956 58.200 0.176 0.000 1.063 210 S CB 1.079 64.448 63.200 0.283 0.000 0.831 210 S HN 0.294 nan 8.310 nan 0.000 0.499 211 V N 1.683 121.664 119.914 0.110 0.000 2.295 211 V HA -0.138 3.982 4.120 0.002 0.000 0.246 211 V C 1.106 177.229 176.094 0.048 0.000 1.049 211 V CA 1.543 63.884 62.300 0.069 0.000 1.024 211 V CB -0.641 31.225 31.823 0.072 0.000 0.648 211 V HN 0.826 nan 8.190 nan 0.000 0.447 212 D N 1.202 121.628 120.400 0.044 0.000 2.346 212 D HA 0.097 4.738 4.640 0.002 0.000 0.260 212 D C -1.640 174.664 176.300 0.007 0.000 1.252 212 D CA -1.979 52.028 54.000 0.011 0.000 0.895 212 D CB 1.482 42.270 40.800 -0.019 0.000 1.097 212 D HN 0.130 nan 8.370 nan 0.000 0.489 213 P HA -0.041 nan 4.420 nan 0.000 0.223 213 P C 0.529 177.825 177.300 -0.007 0.000 1.151 213 P CA 0.526 63.627 63.100 0.003 0.000 0.787 213 P CB 0.376 32.077 31.700 0.002 0.000 0.788 214 D N -1.369 119.022 120.400 -0.015 0.000 2.183 214 D HA -0.076 4.565 4.640 0.002 0.000 0.203 214 D C 1.758 178.036 176.300 -0.038 0.000 0.969 214 D CA 1.011 54.998 54.000 -0.023 0.000 0.842 214 D CB -0.390 40.396 40.800 -0.024 0.000 0.957 214 D HN 0.072 nan 8.370 nan 0.000 0.484 215 M N 0.608 120.175 119.600 -0.054 0.000 2.099 215 M HA -0.043 4.438 4.480 0.002 0.000 0.262 215 M C 1.967 178.244 176.300 -0.039 0.000 1.067 215 M CA 1.327 56.571 55.300 -0.093 0.000 1.124 215 M CB 0.036 32.533 32.600 -0.171 0.000 1.353 215 M HN -0.205 nan 8.290 nan 0.000 0.410 216 R N -0.729 119.770 120.500 -0.002 0.000 2.096 216 R HA -0.202 4.138 4.340 0.002 0.000 0.240 216 R C 2.474 178.774 176.300 0.001 0.000 1.139 216 R CA 2.008 58.117 56.100 0.015 0.000 0.952 216 R CB -0.762 29.550 30.300 0.020 0.000 0.854 216 R HN 0.321 nan 8.270 nan 0.000 0.436 217 K N 0.200 120.596 120.400 -0.007 0.000 2.057 217 K HA -0.091 4.230 4.320 0.002 0.000 0.207 217 K C 2.142 178.734 176.600 -0.013 0.000 1.049 217 K CA 1.426 57.708 56.287 -0.008 0.000 0.931 217 K CB -1.013 31.481 32.500 -0.009 0.000 0.714 217 K HN 0.554 nan 8.250 nan 0.000 0.440 218 G N 0.729 109.515 108.800 -0.024 0.000 2.440 218 G HA2 -0.184 3.777 3.960 0.002 0.000 0.218 218 G HA3 -0.184 3.777 3.960 0.002 0.000 0.218 218 G C 1.605 176.490 174.900 -0.026 0.000 1.154 218 G CA 1.145 46.226 45.100 -0.031 0.000 0.767 218 G HN 0.470 nan 8.290 nan 0.000 0.552 219 L N -0.490 120.720 121.223 -0.021 0.000 2.156 219 L HA -0.026 4.315 4.340 0.002 0.000 0.208 219 L C 3.039 179.909 176.870 0.000 0.000 1.095 219 L CA 0.828 55.665 54.840 -0.005 0.000 0.770 219 L CB -0.358 41.713 42.059 0.020 0.000 0.914 219 L HN 0.252 nan 8.230 nan 0.000 0.439 220 Q N -0.297 119.503 119.800 -0.001 0.000 2.119 220 Q HA -0.180 4.161 4.340 0.002 0.000 0.201 220 Q C 2.369 178.369 176.000 -0.000 0.000 0.972 220 Q CA 1.622 57.425 55.803 0.000 0.000 0.847 220 Q CB 0.081 28.819 28.738 -0.000 0.000 0.903 220 Q HN 0.308 nan 8.270 nan 0.000 0.433 221 E N 0.409 120.607 120.200 -0.003 0.000 2.077 221 E HA -0.154 4.197 4.350 0.002 0.000 0.193 221 E C 1.930 178.532 176.600 0.002 0.000 0.989 221 E CA 0.758 57.157 56.400 -0.001 0.000 0.800 221 E CB -0.400 29.297 29.700 -0.005 0.000 0.746 221 E HN 0.408 nan 8.360 nan 0.000 0.452 222 L N 0.255 121.480 121.223 0.002 0.000 1.989 222 L HA -0.226 4.115 4.340 0.002 0.000 0.211 222 L C 2.869 179.746 176.870 0.013 0.000 1.071 222 L CA 1.825 56.671 54.840 0.010 0.000 0.749 222 L CB -0.414 41.651 42.059 0.010 0.000 0.890 222 L HN 0.210 nan 8.230 nan 0.000 0.431 223 K N -0.203 120.202 120.400 0.007 0.000 2.026 223 K HA -0.203 4.118 4.320 0.002 0.000 0.208 223 K C 2.039 178.643 176.600 0.007 0.000 1.048 223 K CA 1.508 57.799 56.287 0.006 0.000 0.929 223 K CB -0.090 32.411 32.500 0.001 0.000 0.713 223 K HN 0.309 nan 8.250 nan 0.000 0.439 224 A N 1.408 124.232 122.820 0.006 0.000 1.933 224 A HA -0.145 4.176 4.320 0.002 0.000 0.218 224 A C 1.813 179.402 177.584 0.009 0.000 1.175 224 A CA 1.468 53.509 52.037 0.006 0.000 0.628 224 A CB -0.257 18.745 19.000 0.004 0.000 0.814 224 A HN 0.292 nan 8.150 nan 0.000 0.444 225 K N -1.448 118.959 120.400 0.011 0.000 2.486 225 K HA 0.131 4.452 4.320 0.002 0.000 0.194 225 K C 1.005 177.617 176.600 0.021 0.000 1.033 225 K CA 0.492 56.788 56.287 0.015 0.000 1.004 225 K CB -0.171 32.338 32.500 0.016 0.000 0.798 225 K HN 0.692 nan 8.250 nan 0.000 0.495 226 G N 1.875 110.687 108.800 0.020 0.000 2.147 226 G HA2 -0.232 3.729 3.960 0.002 0.000 0.244 226 G HA3 -0.232 3.729 3.960 0.002 0.000 0.244 226 G C 0.543 175.465 174.900 0.036 0.000 1.005 226 G CA 0.128 45.242 45.100 0.024 0.000 0.713 226 G HN 0.125 nan 8.290 nan 0.000 0.515 227 K N -0.223 120.202 120.400 0.042 0.000 2.372 227 K HA 0.330 4.651 4.320 0.002 0.000 0.200 227 K C 1.370 178.016 176.600 0.076 0.000 1.022 227 K CA -0.151 56.178 56.287 0.069 0.000 1.125 227 K CB 0.220 32.762 32.500 0.070 0.000 0.855 227 K HN 0.524 nan 8.250 nan 0.000 0.524 228 L N 1.617 122.864 121.223 0.040 0.000 2.456 228 L HA 0.069 4.410 4.340 0.002 0.000 0.272 228 L C 0.308 177.174 176.870 -0.006 0.000 1.189 228 L CA -0.383 54.468 54.840 0.018 0.000 0.846 228 L CB 0.640 42.698 42.059 -0.001 0.000 1.111 228 L HN -0.265 nan 8.230 nan 0.000 0.475 229 V N 2.564 122.438 119.914 -0.065 0.000 2.555 229 V HA -0.002 4.119 4.120 0.002 0.000 0.286 229 V C 0.451 176.451 176.094 -0.156 0.000 1.044 229 V CA -0.395 61.795 62.300 -0.183 0.000 1.026 229 V CB 1.186 32.708 31.823 -0.502 0.000 0.981 229 V HN 0.678 nan 8.190 nan 0.000 0.480 230 D N 3.176 123.510 120.400 -0.110 0.000 2.425 230 D HA -0.004 4.637 4.640 0.002 0.000 0.247 230 D C 1.084 177.347 176.300 -0.061 0.000 1.147 230 D CA -0.027 53.938 54.000 -0.059 0.000 0.879 230 D CB 1.407 42.192 40.800 -0.025 0.000 1.179 230 D HN 0.653 nan 8.370 nan 0.000 0.456 231 C N 3.181 122.481 119.300 -0.000 0.000 2.401 231 C HA -0.145 4.316 4.460 0.002 0.000 0.276 231 C C 2.729 177.762 174.990 0.071 0.000 1.233 231 C CA 0.852 59.925 59.018 0.093 0.000 1.753 231 C CB -0.537 27.261 27.740 0.097 0.000 2.029 231 C HN 0.699 nan 8.230 nan 0.000 0.478 232 K N 0.116 120.523 120.400 0.012 0.000 2.026 232 K HA -0.119 4.202 4.320 0.002 0.000 0.208 232 K C 1.841 178.459 176.600 0.030 0.000 1.048 232 K CA 1.771 58.057 56.287 -0.001 0.000 0.929 232 K CB -0.806 31.686 32.500 -0.012 0.000 0.713 232 K HN 0.501 nan 8.250 nan 0.000 0.439 233 V N 0.342 120.274 119.914 0.031 0.000 2.295 233 V HA -0.198 3.923 4.120 0.002 0.000 0.246 233 V C 2.613 178.797 176.094 0.151 0.000 1.049 233 V CA 2.438 64.788 62.300 0.084 0.000 1.024 233 V CB -0.725 31.151 31.823 0.088 0.000 0.648 233 V HN 0.600 nan 8.190 nan 0.000 0.447 234 S N -0.392 115.315 115.700 0.012 0.000 2.368 234 S HA -0.155 4.316 4.470 0.002 0.000 0.224 234 S C 2.162 176.983 174.600 0.368 0.000 1.029 234 S CA 1.500 59.746 58.200 0.077 0.000 0.988 234 S CB -0.343 62.746 63.200 -0.185 0.000 0.838 234 S HN 0.608 nan 8.310 nan 0.000 0.462 235 A N 0.806 123.818 122.820 0.321 0.000 1.908 235 A HA -0.177 4.144 4.320 0.002 0.000 0.218 235 A C 2.123 179.738 177.584 0.052 0.000 1.181 235 A CA 1.811 53.910 52.037 0.104 0.000 0.627 235 A CB -0.811 18.081 19.000 -0.180 0.000 0.818 235 A HN 0.700 nan 8.150 nan 0.000 0.445 236 Q N -1.026 118.816 119.800 0.070 0.000 2.119 236 Q HA -0.196 4.145 4.340 0.002 0.000 0.201 236 Q C 2.174 178.211 176.000 0.061 0.000 0.972 236 Q CA 1.682 57.516 55.803 0.052 0.000 0.847 236 Q CB -0.134 28.640 28.738 0.059 0.000 0.903 236 Q HN 0.577 nan 8.270 nan 0.000 0.433 237 K N 0.979 121.460 120.400 0.135 0.000 2.026 237 K HA -0.187 4.134 4.320 0.002 0.000 0.208 237 K C 1.804 178.364 176.600 -0.066 0.000 1.048 237 K CA 0.954 57.312 56.287 0.118 0.000 0.929 237 K CB -0.513 32.192 32.500 0.342 0.000 0.713 237 K HN 0.130 nan 8.250 nan 0.000 0.439 238 L N 0.752 121.847 121.223 -0.213 0.000 2.012 238 L HA -0.117 4.223 4.340 0.002 0.000 0.210 238 L C 1.932 178.663 176.870 -0.233 0.000 1.073 238 L CA 1.746 56.277 54.840 -0.516 0.000 0.748 238 L CB -0.596 41.169 42.059 -0.489 0.000 0.891 238 L HN 0.296 nan 8.230 nan 0.000 0.431 239 L N -0.572 120.585 121.223 -0.111 0.000 2.046 239 L HA -0.211 4.129 4.340 0.002 0.000 0.208 239 L C 2.734 179.588 176.870 -0.027 0.000 1.077 239 L CA 1.600 56.407 54.840 -0.054 0.000 0.747 239 L CB -0.933 41.109 42.059 -0.028 0.000 0.896 239 L HN 0.570 nan 8.230 nan 0.000 0.432 240 S N -0.068 115.620 115.700 -0.021 0.000 2.402 240 S HA -0.122 4.349 4.470 0.002 0.000 0.229 240 S C 1.976 176.574 174.600 -0.004 0.000 1.021 240 S CA 0.696 58.891 58.200 -0.009 0.000 0.974 240 S CB -0.536 62.666 63.200 0.002 0.000 0.800 240 S HN 0.351 nan 8.310 nan 0.000 0.484 241 L N 0.613 121.824 121.223 -0.020 0.000 2.046 241 L HA -0.046 4.295 4.340 0.002 0.000 0.208 241 L C 2.646 179.603 176.870 0.144 0.000 1.077 241 L CA 1.311 56.173 54.840 0.037 0.000 0.747 241 L CB -0.564 41.442 42.059 -0.088 0.000 0.896 241 L HN 0.338 nan 8.230 nan 0.000 0.432 242 L N -0.345 120.921 121.223 0.071 0.000 2.056 242 L HA -0.178 4.163 4.340 0.002 0.000 0.207 242 L C 3.177 180.103 176.870 0.094 0.000 1.078 242 L CA 1.526 56.448 54.840 0.137 0.000 0.749 242 L CB -1.037 41.052 42.059 0.051 0.000 0.901 242 L HN 0.344 nan 8.230 nan 0.000 0.433 243 E N 0.998 121.220 120.200 0.037 0.000 2.047 243 E HA -0.247 4.104 4.350 0.002 0.000 0.191 243 E C 2.134 178.715 176.600 -0.031 0.000 0.987 243 E CA 1.567 57.967 56.400 0.000 0.000 0.799 243 E CB -0.493 29.194 29.700 -0.022 0.000 0.752 243 E HN 0.494 nan 8.360 nan 0.000 0.449 244 K N -0.757 119.630 120.400 -0.023 0.000 2.148 244 K HA -0.064 4.257 4.320 0.002 0.000 0.204 244 K C 0.600 177.182 176.600 -0.031 0.000 1.050 244 K CA 0.682 56.946 56.287 -0.037 0.000 0.942 244 K CB 0.102 32.593 32.500 -0.016 0.000 0.724 244 K HN 0.367 nan 8.250 nan 0.000 0.446 245 D N 0.577 120.980 120.400 0.005 0.000 2.686 245 D HA -0.159 4.482 4.640 0.002 0.000 0.235 245 D C -0.168 175.978 176.300 -0.255 0.000 1.160 245 D CA 0.897 54.818 54.000 -0.131 0.000 0.645 245 D CB -0.833 39.897 40.800 -0.117 0.000 1.039 245 D HN 0.172 nan 8.370 nan 0.000 0.423 246 E N -1.320 118.785 120.200 -0.159 0.000 2.490 246 E HA 0.160 4.511 4.350 0.002 0.000 0.209 246 E C 0.779 177.311 176.600 -0.114 0.000 0.971 246 E CA 0.147 56.471 56.400 -0.128 0.000 0.988 246 E CB -0.183 29.500 29.700 -0.028 0.000 1.029 246 E HN 0.553 nan 8.360 nan 0.000 0.496 247 F N 1.307 121.263 119.950 0.009 0.000 2.553 247 F HA 0.464 4.992 4.527 0.002 0.000 0.356 247 F C 0.319 176.135 175.800 0.027 0.000 1.142 247 F CA -1.460 56.554 58.000 0.024 0.000 1.322 247 F CB 0.401 39.421 39.000 0.034 0.000 1.126 247 F HN -0.257 nan 8.300 nan 0.000 0.599 248 K N 2.549 123.072 120.400 0.205 0.000 2.416 248 K HA 0.127 4.448 4.320 0.002 0.000 0.283 248 K C 0.031 176.776 176.600 0.241 0.000 1.037 248 K CA 0.047 56.411 56.287 0.128 0.000 0.995 248 K CB 0.625 33.194 32.500 0.115 0.000 0.938 248 K HN 0.801 nan 8.250 nan 0.000 0.475 249 S N 3.421 119.201 115.700 0.132 0.000 2.544 249 S HA 0.308 4.779 4.470 0.002 0.000 0.290 249 S C 1.078 175.788 174.600 0.182 0.000 1.276 249 S CA 1.162 59.476 58.200 0.191 0.000 1.075 249 S CB -0.458 62.787 63.200 0.076 0.000 0.849 249 S HN 0.982 nan 8.310 nan 0.000 0.494 250 G N 2.930 111.862 108.800 0.219 0.000 2.217 250 G HA2 -0.157 3.804 3.960 0.002 0.000 0.246 250 G HA3 -0.157 3.804 3.960 0.002 0.000 0.246 250 G C 0.306 175.317 174.900 0.186 0.000 0.990 250 G CA 0.073 45.282 45.100 0.181 0.000 0.627 250 G HN 1.406 nan 8.290 nan 0.000 0.522 251 A N -0.090 122.850 122.820 0.201 0.000 2.425 251 A HA 0.562 4.883 4.320 0.002 0.000 0.242 251 A C 0.147 177.833 177.584 0.169 0.000 1.077 251 A CA 0.667 52.814 52.037 0.183 0.000 0.781 251 A CB 0.176 19.291 19.000 0.192 0.000 1.020 251 A HN 1.240 nan 8.150 nan 0.000 0.494 252 H N 1.204 120.322 119.070 0.081 0.000 2.820 252 H HA 0.487 5.044 4.556 0.002 0.000 0.278 252 H C -0.897 174.469 175.328 0.063 0.000 1.142 252 H CA -0.114 55.969 56.048 0.059 0.000 1.346 252 H CB 0.304 30.093 29.762 0.045 0.000 1.438 252 H HN 0.292 nan 8.280 nan 0.000 0.473 253 V N 5.337 125.169 119.914 -0.136 0.000 2.427 253 V HA 0.153 4.274 4.120 0.002 0.000 0.286 253 V C 0.028 176.038 176.094 -0.139 0.000 1.034 253 V CA -0.708 61.574 62.300 -0.030 0.000 0.893 253 V CB 1.451 33.302 31.823 0.047 0.000 0.982 253 V HN 0.804 nan 8.190 nan 0.000 0.452 254 D N 2.248 122.629 120.400 -0.032 0.000 2.185 254 D HA 0.255 4.896 4.640 0.002 0.000 0.247 254 D C 0.613 176.928 176.300 0.025 0.000 1.027 254 D CA -0.701 53.266 54.000 -0.054 0.000 0.861 254 D CB 1.420 42.297 40.800 0.128 0.000 1.202 254 D HN 0.330 nan 8.370 nan 0.000 0.453 255 F N 3.173 122.990 119.950 -0.223 0.000 2.141 255 F HA -0.256 4.273 4.527 0.003 0.000 0.300 255 F C 0.838 176.547 175.800 -0.152 0.000 1.079 255 F CA 1.669 59.571 58.000 -0.164 0.000 1.264 255 F CB -0.291 38.479 39.000 -0.385 0.000 1.011 255 F HN 0.515 nan 8.300 nan 0.000 0.487 256 Y N 0.090 120.333 120.300 -0.095 0.000 2.529 256 Y HA 0.036 4.586 4.550 0.001 0.000 0.290 256 Y C 0.721 176.541 175.900 -0.134 0.000 1.177 256 Y CA -0.347 57.650 58.100 -0.171 0.000 1.305 256 Y CB -0.516 37.953 38.460 0.015 0.000 1.047 256 Y HN -0.130 nan 8.280 nan 0.000 0.522 257 D N 1.306 121.717 120.400 0.019 0.000 2.382 257 D HA 0.020 4.661 4.640 0.002 0.000 0.245 257 D C 0.297 176.584 176.300 -0.022 0.000 1.120 257 D CA -0.019 53.997 54.000 0.028 0.000 0.890 257 D CB 0.927 41.760 40.800 0.055 0.000 1.201 257 D HN 0.146 nan 8.370 nan 0.000 0.433 258 K N 0.000 120.401 120.400 0.002 0.000 2.780 258 K HA 0.000 4.321 4.320 0.002 0.000 0.191 258 K CA 0.000 56.282 56.287 -0.009 0.000 0.838 258 K CB 0.000 32.504 32.500 0.007 0.000 1.064 258 K HN 0.000 nan 8.250 nan 0.000 0.543