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 1nu5_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKIEAISTTI VDVPTRRPLQ MSFTTVHKQS YVIVQVKAGG LVGIGEGGSV DATA SEQUENCE GGPTWGSESA ETIKVIIDNY LAPLLVGKDA SNLSQARVLM DRAVTGNLSA DATA SEQUENCE KAAIDIALHD LKARALNLSI ADLIGGTMRT SIPIAWTLAS GDTARDIDSA DATA SEQUENCE LEMIETRRHN RFKVKLGART PAQDLEHIRS IVKAVGDRAS VRVDVNQGWD DATA SEQUENCE EQTASIWIPR LEEAGVELVE QPVPRANFGA LRRLTEQNGV AILADESLSS DATA SEQUENCE LSSAFELARD HAVDAFSLKL CNMGGIANTL KVAAVAEAAG ISSYGGTMLD DATA SEQUENCE STVGTAAALH VYATLPSLPY GCELIGPWVL GDRLTQQDLE IKDFEVHLPL DATA SEQUENCE GSGLGVDLDH DKVRHYTRA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.294 176.300 -0.010 0.000 1.140 1 M CA 0.000 55.293 55.300 -0.011 0.000 0.988 1 M CB 0.000 32.594 32.600 -0.010 0.000 1.302 2 K N 1.588 121.983 120.400 -0.008 0.000 2.401 2 K HA 0.636 4.956 4.320 -0.001 0.000 0.278 2 K C -0.092 176.505 176.600 -0.005 0.000 1.018 2 K CA -0.075 56.208 56.287 -0.006 0.000 0.981 2 K CB -0.237 32.261 32.500 -0.005 0.000 0.933 2 K HN 0.636 nan 8.250 nan 0.000 0.477 3 I N 3.303 123.870 120.570 -0.004 0.000 2.505 3 I HA -0.010 4.160 4.170 -0.001 0.000 0.287 3 I C 1.213 177.329 176.117 -0.002 0.000 1.104 3 I CA 0.141 61.439 61.300 -0.002 0.000 1.387 3 I CB 0.842 38.842 38.000 0.000 0.000 1.404 3 I HN 0.879 nan 8.210 nan 0.000 0.528 4 E N 5.038 125.236 120.200 -0.002 0.000 2.086 4 E HA 0.202 4.551 4.350 -0.001 0.000 0.190 4 E C 0.396 176.995 176.600 -0.002 0.000 0.975 4 E CA 0.423 56.821 56.400 -0.002 0.000 0.813 4 E CB 0.240 29.938 29.700 -0.003 0.000 0.768 4 E HN 0.759 nan 8.360 nan 0.000 0.457 5 A N 0.441 123.261 122.820 0.000 0.000 2.586 5 A HA 0.598 4.918 4.320 -0.001 0.000 0.291 5 A C -1.732 175.855 177.584 0.005 0.000 1.062 5 A CA -0.720 51.318 52.037 0.001 0.000 0.666 5 A CB 1.059 20.058 19.000 -0.001 0.000 1.281 5 A HN 0.086 nan 8.150 nan 0.000 0.421 6 I N 2.081 122.656 120.570 0.007 0.000 2.468 6 I HA 0.390 4.560 4.170 -0.001 0.000 0.284 6 I C 0.270 176.395 176.117 0.013 0.000 1.038 6 I CA -0.418 60.889 61.300 0.012 0.000 1.083 6 I CB 2.099 40.108 38.000 0.015 0.000 1.223 6 I HN 0.712 nan 8.210 nan 0.000 0.443 7 S N 3.491 119.202 115.700 0.018 0.000 2.565 7 S HA 0.769 5.239 4.470 -0.001 0.000 0.290 7 S C -0.134 174.482 174.600 0.027 0.000 1.150 7 S CA -0.512 57.700 58.200 0.020 0.000 1.058 7 S CB 1.787 65.000 63.200 0.021 0.000 1.032 7 S HN 0.631 nan 8.310 nan 0.000 0.510 8 T N -0.455 114.115 114.554 0.028 0.000 2.824 8 T HA 0.695 5.045 4.350 -0.001 0.000 0.282 8 T C -0.754 173.969 174.700 0.039 0.000 0.993 8 T CA -0.647 61.474 62.100 0.035 0.000 0.967 8 T CB 1.350 70.238 68.868 0.033 0.000 0.960 8 T HN 0.605 nan 8.240 nan 0.000 0.441 9 T N 3.729 118.313 114.554 0.049 0.000 2.890 9 T HA 0.450 4.800 4.350 -0.001 0.000 0.295 9 T C -0.027 174.713 174.700 0.066 0.000 0.993 9 T CA -0.572 61.561 62.100 0.055 0.000 0.979 9 T CB 0.641 69.548 68.868 0.064 0.000 0.967 9 T HN 0.671 nan 8.240 nan 0.000 0.441 10 I N 4.082 124.687 120.570 0.058 0.000 2.396 10 I HA 0.361 4.531 4.170 -0.001 0.000 0.289 10 I C 0.333 176.495 176.117 0.075 0.000 1.056 10 I CA -0.618 60.720 61.300 0.062 0.000 1.365 10 I CB 0.796 38.820 38.000 0.040 0.000 1.407 10 I HN 0.380 nan 8.210 nan 0.000 0.509 11 V N 2.872 122.849 119.914 0.104 0.000 2.555 11 V HA 0.553 4.672 4.120 -0.001 0.000 0.302 11 V C -0.766 175.384 176.094 0.094 0.000 1.038 11 V CA -0.728 61.650 62.300 0.130 0.000 0.887 11 V CB 2.093 34.021 31.823 0.175 0.000 0.991 11 V HN 0.495 nan 8.190 nan 0.000 0.434 12 D N 3.717 124.170 120.400 0.090 0.000 2.414 12 D HA 0.502 5.141 4.640 -0.001 0.000 0.232 12 D C -0.644 175.666 176.300 0.016 0.000 1.070 12 D CA -0.025 53.990 54.000 0.025 0.000 0.839 12 D CB 2.103 42.923 40.800 0.033 0.000 1.079 12 D HN 0.519 nan 8.370 nan 0.000 0.521 13 V N 4.188 124.045 119.914 -0.095 0.000 2.370 13 V HA 0.290 4.409 4.120 -0.001 0.000 0.283 13 V C -2.163 173.855 176.094 -0.127 0.000 1.023 13 V CA -1.904 60.239 62.300 -0.261 0.000 0.857 13 V CB 1.761 33.441 31.823 -0.239 0.000 0.985 13 V HN 0.272 nan 8.190 nan 0.000 0.443 14 P HA 0.166 nan 4.420 nan 0.000 0.268 14 P C -0.032 177.273 177.300 0.009 0.000 1.205 14 P CA 0.134 63.243 63.100 0.015 0.000 0.771 14 P CB 0.336 32.082 31.700 0.076 0.000 0.858 15 T N -0.419 114.161 114.554 0.044 0.000 2.902 15 T HA 0.369 4.718 4.350 -0.001 0.000 0.283 15 T C 1.100 175.848 174.700 0.080 0.000 1.009 15 T CA -0.856 61.277 62.100 0.055 0.000 1.051 15 T CB 1.311 70.209 68.868 0.050 0.000 0.999 15 T HN 0.209 nan 8.240 nan 0.000 0.474 16 R N 0.564 121.121 120.500 0.094 0.000 2.148 16 R HA 0.125 4.465 4.340 -0.001 0.000 0.227 16 R C 1.292 177.658 176.300 0.109 0.000 1.103 16 R CA 1.183 57.347 56.100 0.107 0.000 0.983 16 R CB -0.229 30.154 30.300 0.138 0.000 0.874 16 R HN 0.800 nan 8.270 nan 0.000 0.451 17 R N 1.408 121.975 120.500 0.113 0.000 2.795 17 R HA 0.421 4.760 4.340 -0.001 0.000 0.275 17 R C -2.933 173.433 176.300 0.109 0.000 0.981 17 R CA -2.159 54.007 56.100 0.110 0.000 0.917 17 R CB 0.084 30.449 30.300 0.110 0.000 1.202 17 R HN -0.135 nan 8.270 nan 0.000 0.469 18 P HA 0.271 nan 4.420 nan 0.000 0.270 18 P C -0.722 176.589 177.300 0.020 0.000 1.223 18 P CA -0.284 62.889 63.100 0.122 0.000 0.785 18 P CB 0.531 32.323 31.700 0.153 0.000 0.923 19 L N 0.954 122.149 121.223 -0.047 0.000 2.356 19 L HA 0.371 4.711 4.340 -0.001 0.000 0.264 19 L C 0.915 177.737 176.870 -0.080 0.000 1.029 19 L CA -0.699 54.106 54.840 -0.059 0.000 0.897 19 L CB 0.530 42.550 42.059 -0.066 0.000 1.256 19 L HN 0.338 nan 8.230 nan 0.000 0.444 20 Q N 2.906 122.670 119.800 -0.060 0.000 2.262 20 Q HA 0.590 4.930 4.340 -0.001 0.000 0.272 20 Q C -0.213 175.742 176.000 -0.075 0.000 1.076 20 Q CA 0.442 56.208 55.803 -0.062 0.000 0.905 20 Q CB 0.593 29.303 28.738 -0.045 0.000 1.182 20 Q HN 0.583 nan 8.270 nan 0.000 0.390 21 M N 1.032 120.578 119.600 -0.090 0.000 2.327 21 M HA 0.814 5.294 4.480 -0.001 0.000 0.298 21 M C 1.379 177.563 176.300 -0.194 0.000 1.065 21 M CA 0.232 55.459 55.300 -0.121 0.000 0.916 21 M CB 0.222 32.759 32.600 -0.104 0.000 1.630 21 M HN 2.539 nan 8.290 nan 0.000 0.442 22 S N 1.444 116.970 115.700 -0.290 0.000 4.135 22 S HA -0.182 4.288 4.470 -0.001 0.000 0.538 22 S C 0.453 174.790 174.600 -0.438 0.000 1.060 22 S CA 3.328 61.192 58.200 -0.559 0.000 3.492 22 S CB -1.939 60.643 63.200 -1.030 0.000 2.226 22 S HN 2.426 nan 8.310 nan 0.000 0.457 23 F N 0.496 120.431 119.950 -0.025 0.000 2.576 23 F HA 0.723 5.250 4.527 -0.001 0.000 0.365 23 F C 0.199 175.983 175.800 -0.027 0.000 1.506 23 F CA -0.403 57.583 58.000 -0.023 0.000 1.113 23 F CB 0.266 39.256 39.000 -0.017 0.000 1.293 23 F HN 1.109 nan 8.300 nan 0.000 0.540 24 T N -0.187 114.439 114.554 0.120 0.000 4.266 24 T HA 0.601 4.950 4.350 -0.001 0.000 0.368 24 T C -0.345 174.331 174.700 -0.039 0.000 0.992 24 T CA 0.026 62.163 62.100 0.063 0.000 1.044 24 T CB -0.081 68.844 68.868 0.094 0.000 1.150 24 T HN 0.621 nan 8.240 nan 0.000 0.470 25 T N 1.875 116.379 114.554 -0.083 0.000 2.723 25 T HA 0.815 5.164 4.350 -0.001 0.000 0.297 25 T C 0.720 175.191 174.700 -0.382 0.000 0.925 25 T CA 0.255 62.245 62.100 -0.184 0.000 1.030 25 T CB -0.452 68.327 68.868 -0.148 0.000 0.905 25 T HN 1.820 nan 8.240 nan 0.000 0.502 26 V N 3.034 122.771 119.914 -0.296 0.000 2.732 26 V HA 0.507 4.626 4.120 -0.001 0.000 0.297 26 V C 0.706 176.578 176.094 -0.370 0.000 1.060 26 V CA -0.493 61.630 62.300 -0.294 0.000 1.038 26 V CB 0.411 32.149 31.823 -0.142 0.000 1.003 26 V HN 1.005 nan 8.190 nan 0.000 0.481 27 H N 3.666 122.734 119.070 -0.004 0.000 2.528 27 H HA 0.377 4.933 4.556 -0.001 0.000 0.282 27 H C -0.268 175.056 175.328 -0.006 0.000 1.097 27 H CA 0.359 56.409 56.048 0.002 0.000 1.121 27 H CB 0.474 30.244 29.762 0.014 0.000 1.590 27 H HN 0.895 nan 8.280 nan 0.000 0.553 28 K N -0.550 119.873 120.400 0.038 0.000 2.642 28 K HA 0.371 4.690 4.320 -0.001 0.000 0.290 28 K C -1.337 175.208 176.600 -0.092 0.000 1.006 28 K CA -0.897 55.384 56.287 -0.011 0.000 0.869 28 K CB 1.568 34.072 32.500 0.008 0.000 1.499 28 K HN -0.142 nan 8.250 nan 0.000 0.403 29 Q N 0.280 119.982 119.800 -0.164 0.000 2.309 29 Q HA 0.676 5.016 4.340 -0.001 0.000 0.264 29 Q C -1.211 174.489 176.000 -0.501 0.000 1.008 29 Q CA -0.393 55.203 55.803 -0.344 0.000 0.853 29 Q CB 2.264 30.757 28.738 -0.408 0.000 1.314 29 Q HN 0.681 nan 8.270 nan 0.000 0.448 30 S N 3.062 118.450 115.700 -0.520 0.000 2.454 30 S HA 0.667 5.136 4.470 -0.001 0.000 0.306 30 S C -1.289 173.006 174.600 -0.510 0.000 1.100 30 S CA -0.390 57.574 58.200 -0.393 0.000 1.087 30 S CB 0.360 63.456 63.200 -0.173 0.000 1.019 30 S HN 0.482 nan 8.310 nan 0.000 0.480 31 Y N 0.258 120.546 120.300 -0.020 0.000 2.602 31 Y HA 0.616 5.165 4.550 -0.001 0.000 0.342 31 Y C -0.244 175.653 175.900 -0.005 0.000 1.029 31 Y CA -1.228 56.860 58.100 -0.020 0.000 1.080 31 Y CB 1.166 39.606 38.460 -0.033 0.000 1.284 31 Y HN 0.302 nan 8.280 nan 0.000 0.485 32 V N 3.603 123.627 119.914 0.183 0.000 2.326 32 V HA 0.305 4.424 4.120 -0.001 0.000 0.281 32 V C -0.713 175.433 176.094 0.086 0.000 1.015 32 V CA -0.609 61.754 62.300 0.105 0.000 0.823 32 V CB 0.701 32.569 31.823 0.075 0.000 1.009 32 V HN 0.447 nan 8.190 nan 0.000 0.436 33 I N 5.789 126.402 120.570 0.073 0.000 2.371 33 I HA 0.286 4.456 4.170 -0.001 0.000 0.290 33 I C 0.188 176.328 176.117 0.038 0.000 1.028 33 I CA 0.228 61.552 61.300 0.039 0.000 1.345 33 I CB 1.485 39.506 38.000 0.035 0.000 1.407 33 I HN 0.268 nan 8.210 nan 0.000 0.501 34 V N 7.079 127.009 119.914 0.026 0.000 2.483 34 V HA 0.474 4.594 4.120 -0.001 0.000 0.295 34 V C -0.191 175.918 176.094 0.025 0.000 1.035 34 V CA -0.696 61.621 62.300 0.028 0.000 0.896 34 V CB 1.590 33.429 31.823 0.026 0.000 0.986 34 V HN 0.650 nan 8.190 nan 0.000 0.447 35 Q N 3.082 122.900 119.800 0.030 0.000 2.292 35 Q HA 0.587 4.927 4.340 -0.001 0.000 0.270 35 Q C -1.473 174.541 176.000 0.024 0.000 1.024 35 Q CA -0.581 55.241 55.803 0.032 0.000 0.768 35 Q CB 2.789 31.556 28.738 0.049 0.000 1.250 35 Q HN 0.555 nan 8.270 nan 0.000 0.447 36 V N 1.857 121.782 119.914 0.020 0.000 2.398 36 V HA 0.626 4.746 4.120 -0.001 0.000 0.286 36 V C 0.032 176.132 176.094 0.011 0.000 1.026 36 V CA -0.600 61.708 62.300 0.014 0.000 0.868 36 V CB 1.043 32.873 31.823 0.012 0.000 0.982 36 V HN 0.723 nan 8.190 nan 0.000 0.443 37 K N 2.587 122.991 120.400 0.008 0.000 2.235 37 K HA 0.925 5.245 4.320 -0.001 0.000 0.266 37 K C -0.347 176.253 176.600 0.001 0.000 0.980 37 K CA -0.084 56.205 56.287 0.005 0.000 0.849 37 K CB 1.802 34.304 32.500 0.003 0.000 1.098 37 K HN 1.459 nan 8.250 nan 0.000 0.445 38 A N 0.476 123.295 122.820 -0.001 0.000 2.465 38 A HA 0.731 5.050 4.320 -0.001 0.000 0.292 38 A C 0.836 178.417 177.584 -0.005 0.000 1.041 38 A CA 0.041 52.075 52.037 -0.004 0.000 0.718 38 A CB 0.810 19.806 19.000 -0.007 0.000 1.266 38 A HN 2.401 nan 8.150 nan 0.000 0.403 39 G N 0.877 109.673 108.800 -0.005 0.000 2.341 39 G HA2 0.135 4.095 3.960 -0.001 0.000 0.292 39 G HA3 0.135 4.095 3.960 -0.001 0.000 0.292 39 G C 1.784 176.682 174.900 -0.004 0.000 1.021 39 G CA 1.703 46.800 45.100 -0.005 0.000 0.905 39 G HN 2.935 nan 8.290 nan 0.000 0.508 40 G N -1.732 107.065 108.800 -0.004 0.000 2.347 40 G HA2 -0.303 3.656 3.960 -0.001 0.000 0.247 40 G HA3 -0.303 3.656 3.960 -0.001 0.000 0.247 40 G C 0.704 175.604 174.900 -0.000 0.000 1.037 40 G CA 0.776 45.874 45.100 -0.003 0.000 0.622 40 G HN 1.298 nan 8.290 nan 0.000 0.521 41 L N 0.487 121.709 121.223 -0.000 0.000 2.456 41 L HA 0.657 4.997 4.340 -0.001 0.000 0.257 41 L C 0.522 177.396 176.870 0.005 0.000 1.162 41 L CA -0.835 54.007 54.840 0.002 0.000 0.808 41 L CB 1.374 43.431 42.059 -0.002 0.000 1.136 41 L HN 0.029 nan 8.230 nan 0.000 0.466 42 V N -0.152 119.768 119.914 0.011 0.000 2.789 42 V HA 0.678 4.798 4.120 -0.001 0.000 0.311 42 V C 0.139 176.240 176.094 0.012 0.000 1.073 42 V CA -0.586 61.724 62.300 0.016 0.000 0.921 42 V CB 1.852 33.696 31.823 0.034 0.000 1.009 42 V HN 0.868 nan 8.190 nan 0.000 0.426 43 G N 3.549 112.355 108.800 0.010 0.000 2.452 43 G HA2 0.797 4.757 3.960 -0.001 0.000 0.324 43 G HA3 0.797 4.757 3.960 -0.001 0.000 0.324 43 G C -0.891 174.014 174.900 0.007 0.000 1.214 43 G CA -0.638 44.465 45.100 0.004 0.000 0.947 43 G HN 0.902 nan 8.290 nan 0.000 0.478 44 I N 0.011 120.580 120.570 -0.002 0.000 2.693 44 I HA 0.988 5.158 4.170 -0.001 0.000 0.303 44 I C 0.183 176.291 176.117 -0.015 0.000 1.025 44 I CA -1.115 60.181 61.300 -0.006 0.000 1.086 44 I CB 2.526 40.515 38.000 -0.019 0.000 1.268 44 I HN 0.649 nan 8.210 nan 0.000 0.440 45 G N 2.956 111.748 108.800 -0.013 0.000 2.695 45 G HA2 0.552 4.511 3.960 -0.001 0.000 0.290 45 G HA3 0.552 4.511 3.960 -0.001 0.000 0.290 45 G C -2.133 172.751 174.900 -0.026 0.000 1.410 45 G CA -0.574 44.515 45.100 -0.019 0.000 0.844 45 G HN 0.862 nan 8.290 nan 0.000 0.478 46 E N -0.606 119.574 120.200 -0.034 0.000 2.275 46 E HA 0.573 4.923 4.350 -0.001 0.000 0.270 46 E C -0.558 176.047 176.600 0.008 0.000 0.882 46 E CA -1.009 55.372 56.400 -0.032 0.000 0.758 46 E CB 1.873 31.507 29.700 -0.111 0.000 1.195 46 E HN 0.721 nan 8.360 nan 0.000 0.419 47 G N 2.334 111.166 108.800 0.053 0.000 2.415 47 G HA2 0.577 4.537 3.960 -0.001 0.000 0.317 47 G HA3 0.577 4.537 3.960 -0.001 0.000 0.317 47 G C -0.255 174.712 174.900 0.112 0.000 1.152 47 G CA -0.232 44.907 45.100 0.064 0.000 0.956 47 G HN 0.473 nan 8.290 nan 0.000 0.458 48 G N 0.517 109.373 108.800 0.093 0.000 2.552 48 G HA2 0.803 4.762 3.960 -0.001 0.000 0.324 48 G HA3 0.803 4.762 3.960 -0.001 0.000 0.324 48 G C -0.323 174.592 174.900 0.024 0.000 1.217 48 G CA -0.192 44.980 45.100 0.120 0.000 0.989 48 G HN 1.532 nan 8.290 nan 0.000 0.490 49 S N -2.222 113.464 115.700 -0.022 0.000 2.586 49 S HA 0.431 4.900 4.470 -0.001 0.000 0.277 49 S C -1.499 173.052 174.600 -0.082 0.000 1.131 49 S CA -0.735 57.443 58.200 -0.037 0.000 0.848 49 S CB 1.432 64.638 63.200 0.011 0.000 1.091 49 S HN 0.858 nan 8.310 nan 0.000 0.453 50 V N 2.030 121.915 119.914 -0.049 0.000 2.333 50 V HA 0.670 4.790 4.120 -0.001 0.000 0.274 50 V C 1.343 177.433 176.094 -0.007 0.000 1.028 50 V CA 0.439 62.706 62.300 -0.054 0.000 0.851 50 V CB 0.070 31.855 31.823 -0.062 0.000 1.000 50 V HN 2.031 nan 8.190 nan 0.000 0.456 51 G N 3.995 112.760 108.800 -0.059 0.000 2.305 51 G HA2 0.099 4.058 3.960 -0.001 0.000 0.287 51 G HA3 0.099 4.058 3.960 -0.001 0.000 0.287 51 G C 0.900 175.780 174.900 -0.033 0.000 1.036 51 G CA 0.602 45.669 45.100 -0.054 0.000 0.887 51 G HN 2.113 nan 8.290 nan 0.000 0.505 52 G N -1.203 107.577 108.800 -0.032 0.000 2.542 52 G HA2 0.013 3.973 3.960 -0.001 0.000 0.235 52 G HA3 0.013 3.973 3.960 -0.001 0.000 0.235 52 G C -1.540 173.375 174.900 0.026 0.000 1.286 52 G CA 0.126 45.220 45.100 -0.010 0.000 0.904 52 G HN 0.786 nan 8.290 nan 0.000 0.577 53 P HA 0.235 nan 4.420 nan 0.000 0.269 53 P C 1.012 178.326 177.300 0.024 0.000 1.601 53 P CA 1.246 64.367 63.100 0.034 0.000 0.831 53 P CB -0.059 31.654 31.700 0.022 0.000 1.688 54 T N -2.543 112.034 114.554 0.037 0.000 2.914 54 T HA -0.060 4.290 4.350 -0.001 0.000 0.240 54 T C 1.241 175.964 174.700 0.039 0.000 1.025 54 T CA 0.385 62.491 62.100 0.010 0.000 1.198 54 T CB -0.898 67.967 68.868 -0.005 0.000 0.892 54 T HN 0.203 nan 8.240 nan 0.000 0.417 55 W N 2.478 123.743 121.300 -0.057 0.000 2.338 55 W HA 0.145 4.805 4.660 -0.001 0.000 0.304 55 W C 1.033 177.531 176.519 -0.034 0.000 1.212 55 W CA 1.495 58.812 57.345 -0.047 0.000 1.264 55 W CB -0.329 29.107 29.460 -0.040 0.000 1.142 55 W HN 0.314 nan 8.180 nan 0.000 0.512 56 G N -1.765 107.199 108.800 0.273 0.000 2.818 56 G HA2 0.311 4.270 3.960 -0.001 0.000 0.286 56 G HA3 0.311 4.270 3.960 -0.001 0.000 0.286 56 G C 0.097 175.044 174.900 0.079 0.000 1.364 56 G CA 0.038 45.224 45.100 0.142 0.000 0.938 56 G HN 0.062 nan 8.290 nan 0.000 0.490 57 S N -1.317 114.411 115.700 0.047 0.000 2.603 57 S HA 0.150 4.619 4.470 -0.001 0.000 0.220 57 S C 0.489 175.117 174.600 0.046 0.000 0.967 57 S CA 0.278 58.495 58.200 0.029 0.000 0.920 57 S CB -0.067 63.138 63.200 0.008 0.000 0.773 57 S HN 0.547 nan 8.310 nan 0.000 0.529 58 E N 1.502 121.747 120.200 0.074 0.000 2.227 58 E HA 0.593 4.942 4.350 -0.001 0.000 0.268 58 E C -0.424 176.211 176.600 0.058 0.000 0.990 58 E CA -0.559 55.879 56.400 0.064 0.000 0.856 58 E CB 1.683 31.427 29.700 0.074 0.000 1.159 58 E HN 0.455 nan 8.360 nan 0.000 0.401 59 S N -0.448 115.276 115.700 0.041 0.000 2.651 59 S HA 0.556 5.026 4.470 -0.001 0.000 0.279 59 S C 0.542 175.154 174.600 0.021 0.000 1.148 59 S CA -0.310 57.904 58.200 0.024 0.000 0.837 59 S CB 1.336 64.547 63.200 0.017 0.000 1.138 59 S HN 0.514 nan 8.310 nan 0.000 0.478 60 A N 0.611 123.433 122.820 0.003 0.000 1.978 60 A HA -0.040 4.280 4.320 -0.001 0.000 0.220 60 A C 1.759 179.357 177.584 0.024 0.000 1.170 60 A CA 2.009 54.053 52.037 0.012 0.000 0.636 60 A CB -1.147 17.847 19.000 -0.010 0.000 0.810 60 A HN 0.879 nan 8.150 nan 0.000 0.448 61 E N -0.428 119.784 120.200 0.020 0.000 2.047 61 E HA -0.110 4.239 4.350 -0.001 0.000 0.191 61 E C 2.334 178.957 176.600 0.037 0.000 0.987 61 E CA 1.845 58.261 56.400 0.026 0.000 0.799 61 E CB -0.600 29.113 29.700 0.022 0.000 0.752 61 E HN 0.806 nan 8.360 nan 0.000 0.449 62 T N -0.658 113.920 114.554 0.039 0.000 2.821 62 T HA -0.094 4.256 4.350 -0.001 0.000 0.267 62 T C 2.024 176.760 174.700 0.060 0.000 1.046 62 T CA 0.907 63.038 62.100 0.050 0.000 1.139 62 T CB -0.445 68.449 68.868 0.044 0.000 0.871 62 T HN 0.050 nan 8.240 nan 0.000 0.454 63 I N 1.429 122.031 120.570 0.053 0.000 2.163 63 I HA -0.161 4.009 4.170 -0.001 0.000 0.243 63 I C 2.917 179.070 176.117 0.061 0.000 1.085 63 I CA 1.791 63.126 61.300 0.058 0.000 1.347 63 I CB -0.403 37.630 38.000 0.053 0.000 1.044 63 I HN 0.286 nan 8.210 nan 0.000 0.408 64 K N 1.015 121.446 120.400 0.052 0.000 2.032 64 K HA -0.174 4.146 4.320 -0.001 0.000 0.209 64 K C 2.085 178.714 176.600 0.048 0.000 1.048 64 K CA 1.672 57.986 56.287 0.046 0.000 0.927 64 K CB -0.034 32.488 32.500 0.038 0.000 0.712 64 K HN 0.109 nan 8.250 nan 0.000 0.441 65 V N 1.837 121.784 119.914 0.056 0.000 2.343 65 V HA -0.255 3.864 4.120 -0.001 0.000 0.247 65 V C 2.394 178.557 176.094 0.114 0.000 1.051 65 V CA 1.279 63.617 62.300 0.064 0.000 1.036 65 V CB -0.383 31.486 31.823 0.076 0.000 0.654 65 V HN 0.353 nan 8.190 nan 0.000 0.451 66 I N -0.291 120.372 120.570 0.156 0.000 2.226 66 I HA -0.206 3.964 4.170 -0.001 0.000 0.245 66 I C 2.317 178.557 176.117 0.204 0.000 1.100 66 I CA 1.884 63.335 61.300 0.252 0.000 1.374 66 I CB -0.797 37.293 38.000 0.149 0.000 1.057 66 I HN 0.271 nan 8.210 nan 0.000 0.413 67 I N 0.554 121.190 120.570 0.111 0.000 2.163 67 I HA -0.281 3.889 4.170 -0.001 0.000 0.240 67 I C 2.180 178.321 176.117 0.040 0.000 1.081 67 I CA 1.330 62.675 61.300 0.076 0.000 1.353 67 I CB -0.469 37.565 38.000 0.055 0.000 1.054 67 I HN 0.152 nan 8.210 nan 0.000 0.407 68 D N 0.998 121.408 120.400 0.016 0.000 2.104 68 D HA -0.165 4.474 4.640 -0.001 0.000 0.194 68 D C 1.826 178.070 176.300 -0.093 0.000 0.994 68 D CA 1.457 55.441 54.000 -0.026 0.000 0.830 68 D CB -0.404 40.382 40.800 -0.024 0.000 0.959 68 D HN 0.288 nan 8.370 nan 0.000 0.452 69 N N -1.387 117.206 118.700 -0.178 0.000 2.395 69 N HA 0.006 4.746 4.740 -0.001 0.000 0.175 69 N C 0.891 175.992 175.510 -0.680 0.000 1.029 69 N CA 0.585 53.351 53.050 -0.474 0.000 0.897 69 N CB 0.193 38.257 38.487 -0.705 0.000 0.991 69 N HN 0.286 nan 8.380 nan 0.000 0.441 70 Y N -0.647 119.660 120.300 0.011 0.000 2.817 70 Y HA 0.349 4.899 4.550 -0.000 0.000 0.257 70 Y C 1.786 177.692 175.900 0.011 0.000 1.055 70 Y CA -0.223 57.883 58.100 0.011 0.000 1.319 70 Y CB -0.232 38.235 38.460 0.012 0.000 1.481 70 Y HN -0.187 nan 8.280 nan 0.000 0.471 71 L N -0.014 121.315 121.223 0.176 0.000 2.005 71 L HA -0.147 4.193 4.340 -0.001 0.000 0.207 71 L C 2.652 179.557 176.870 0.059 0.000 1.072 71 L CA 1.421 56.322 54.840 0.102 0.000 0.744 71 L CB -0.926 41.187 42.059 0.089 0.000 0.895 71 L HN 0.271 nan 8.230 nan 0.000 0.433 72 A N 0.556 123.401 122.820 0.041 0.000 1.865 72 A HA -0.145 4.175 4.320 -0.001 0.000 0.217 72 A C 0.099 177.690 177.584 0.012 0.000 1.191 72 A CA 1.917 53.966 52.037 0.021 0.000 0.623 72 A CB -1.909 17.097 19.000 0.010 0.000 0.826 72 A HN 0.280 nan 8.150 nan 0.000 0.444 73 P HA -0.128 nan 4.420 nan 0.000 0.216 73 P C 1.785 179.091 177.300 0.010 0.000 1.150 73 P CA 2.193 65.290 63.100 -0.005 0.000 0.843 73 P CB -0.269 31.416 31.700 -0.024 0.000 0.787 74 L N -1.465 119.774 121.223 0.025 0.000 2.217 74 L HA -0.037 4.303 4.340 -0.001 0.000 0.211 74 L C 2.403 179.286 176.870 0.022 0.000 1.107 74 L CA 1.832 56.690 54.840 0.029 0.000 0.783 74 L CB -2.121 39.965 42.059 0.045 0.000 0.919 74 L HN -0.006 nan 8.230 nan 0.000 0.442 75 L N -0.723 120.513 121.223 0.021 0.000 2.307 75 L HA 0.100 4.440 4.340 -0.001 0.000 0.211 75 L C 1.042 177.917 176.870 0.009 0.000 1.099 75 L CA -0.152 54.697 54.840 0.016 0.000 0.816 75 L CB 0.041 42.111 42.059 0.018 0.000 0.952 75 L HN 0.226 nan 8.230 nan 0.000 0.455 76 V N 1.409 121.327 119.914 0.008 0.000 2.557 76 V HA 0.165 4.285 4.120 -0.001 0.000 0.301 76 V C 1.318 177.413 176.094 0.002 0.000 1.026 76 V CA 1.334 63.636 62.300 0.003 0.000 1.137 76 V CB 0.267 32.090 31.823 0.001 0.000 0.917 76 V HN 0.652 nan 8.190 nan 0.000 0.484 77 G N 3.883 112.683 108.800 0.001 0.000 2.213 77 G HA2 -0.175 3.785 3.960 -0.001 0.000 0.236 77 G HA3 -0.175 3.785 3.960 -0.001 0.000 0.236 77 G C 0.245 175.145 174.900 -0.000 0.000 0.991 77 G CA -0.200 44.900 45.100 -0.000 0.000 0.629 77 G HN 0.532 nan 8.290 nan 0.000 0.517 78 K N 0.944 121.344 120.400 0.000 0.000 2.087 78 K HA 0.458 4.778 4.320 -0.001 0.000 0.255 78 K C -0.446 176.152 176.600 -0.004 0.000 0.988 78 K CA -0.789 55.497 56.287 -0.001 0.000 0.915 78 K CB 1.004 33.505 32.500 0.002 0.000 1.043 78 K HN 0.199 nan 8.250 nan 0.000 0.457 79 D N 0.859 121.255 120.400 -0.007 0.000 2.346 79 D HA 0.109 4.749 4.640 -0.001 0.000 0.260 79 D C 0.812 177.102 176.300 -0.016 0.000 1.252 79 D CA 0.057 54.051 54.000 -0.011 0.000 0.895 79 D CB 0.867 41.660 40.800 -0.012 0.000 1.097 79 D HN 0.487 nan 8.370 nan 0.000 0.489 80 A N 3.154 125.964 122.820 -0.017 0.000 2.024 80 A HA -0.145 4.175 4.320 -0.001 0.000 0.220 80 A C 2.147 179.707 177.584 -0.039 0.000 1.164 80 A CA 1.335 53.359 52.037 -0.022 0.000 0.643 80 A CB -0.201 18.788 19.000 -0.019 0.000 0.806 80 A HN 0.550 nan 8.150 nan 0.000 0.451 81 S N 0.142 115.818 115.700 -0.040 0.000 2.489 81 S HA -0.027 4.442 4.470 -0.001 0.000 0.228 81 S C 1.005 175.568 174.600 -0.061 0.000 0.995 81 S CA 0.083 58.250 58.200 -0.055 0.000 0.934 81 S CB -0.269 62.905 63.200 -0.043 0.000 0.771 81 S HN 0.603 nan 8.310 nan 0.000 0.522 82 N N 2.190 120.863 118.700 -0.044 0.000 2.807 82 N HA 0.181 4.921 4.740 -0.001 0.000 0.259 82 N C 0.674 176.158 175.510 -0.044 0.000 1.149 82 N CA -0.053 52.974 53.050 -0.039 0.000 1.042 82 N CB -0.046 38.428 38.487 -0.022 0.000 1.367 82 N HN 0.314 nan 8.380 nan 0.000 0.516 83 L N 0.742 121.921 121.223 -0.074 0.000 2.131 83 L HA -0.138 4.202 4.340 -0.001 0.000 0.210 83 L C 2.082 178.939 176.870 -0.022 0.000 1.092 83 L CA 0.669 55.461 54.840 -0.080 0.000 0.759 83 L CB -0.314 41.631 42.059 -0.190 0.000 0.903 83 L HN 0.342 nan 8.230 nan 0.000 0.435 84 S N -0.328 115.362 115.700 -0.016 0.000 2.348 84 S HA -0.228 4.242 4.470 -0.001 0.000 0.221 84 S C 1.973 176.577 174.600 0.007 0.000 1.033 84 S CA 1.295 59.497 58.200 0.004 0.000 1.010 84 S CB -0.247 62.954 63.200 0.001 0.000 0.891 84 S HN 0.453 nan 8.310 nan 0.000 0.442 85 Q N 0.552 120.352 119.800 0.001 0.000 2.119 85 Q HA -0.022 4.317 4.340 -0.001 0.000 0.201 85 Q C 2.524 178.530 176.000 0.009 0.000 0.972 85 Q CA 1.216 57.022 55.803 0.004 0.000 0.847 85 Q CB -0.361 28.378 28.738 0.001 0.000 0.903 85 Q HN 0.590 nan 8.270 nan 0.000 0.433 86 A N 1.356 124.180 122.820 0.007 0.000 1.883 86 A HA -0.245 4.075 4.320 -0.001 0.000 0.217 86 A C 2.026 179.625 177.584 0.025 0.000 1.186 86 A CA 1.650 53.695 52.037 0.014 0.000 0.624 86 A CB -0.553 18.453 19.000 0.010 0.000 0.822 86 A HN 0.254 nan 8.150 nan 0.000 0.444 87 R N -0.460 120.058 120.500 0.030 0.000 2.073 87 R HA -0.099 4.241 4.340 -0.001 0.000 0.234 87 R C 1.934 178.252 176.300 0.030 0.000 1.134 87 R CA 1.888 58.011 56.100 0.039 0.000 0.952 87 R CB -0.423 29.906 30.300 0.049 0.000 0.850 87 R HN 0.295 nan 8.270 nan 0.000 0.433 88 V N 1.413 121.341 119.914 0.024 0.000 2.358 88 V HA -0.227 3.893 4.120 -0.001 0.000 0.246 88 V C 2.408 178.513 176.094 0.018 0.000 1.047 88 V CA 1.550 63.861 62.300 0.019 0.000 1.035 88 V CB -0.388 31.443 31.823 0.015 0.000 0.658 88 V HN 0.344 nan 8.190 nan 0.000 0.452 89 L N -1.086 120.148 121.223 0.019 0.000 2.012 89 L HA -0.245 4.095 4.340 -0.001 0.000 0.210 89 L C 2.587 179.472 176.870 0.025 0.000 1.073 89 L CA 1.866 56.719 54.840 0.021 0.000 0.748 89 L CB -0.447 41.625 42.059 0.021 0.000 0.891 89 L HN 0.321 nan 8.230 nan 0.000 0.431 90 M N -0.813 118.804 119.600 0.029 0.000 2.117 90 M HA -0.222 4.258 4.480 -0.001 0.000 0.262 90 M C 1.805 178.119 176.300 0.024 0.000 1.065 90 M CA 1.600 56.920 55.300 0.033 0.000 1.114 90 M CB -0.569 32.053 32.600 0.037 0.000 1.361 90 M HN 0.232 nan 8.290 nan 0.000 0.408 91 D N -0.186 120.227 120.400 0.021 0.000 2.178 91 D HA -0.141 4.499 4.640 -0.001 0.000 0.201 91 D C 1.973 178.278 176.300 0.008 0.000 0.980 91 D CA 1.145 55.154 54.000 0.015 0.000 0.842 91 D CB -0.242 40.567 40.800 0.016 0.000 0.948 91 D HN 0.332 nan 8.370 nan 0.000 0.472 92 R N 0.143 120.649 120.500 0.010 0.000 2.240 92 R HA 0.105 4.444 4.340 -0.001 0.000 0.203 92 R C 1.812 178.116 176.300 0.005 0.000 1.011 92 R CA 0.720 56.824 56.100 0.006 0.000 1.007 92 R CB 0.226 30.532 30.300 0.009 0.000 0.911 92 R HN 0.031 nan 8.270 nan 0.000 0.468 93 A N -0.260 122.567 122.820 0.011 0.000 1.997 93 A HA 0.238 4.558 4.320 -0.001 0.000 0.212 93 A C 0.217 177.794 177.584 -0.012 0.000 1.178 93 A CA 0.257 52.303 52.037 0.015 0.000 0.698 93 A CB 0.749 19.774 19.000 0.042 0.000 0.842 93 A HN 0.080 nan 8.150 nan 0.000 0.458 94 V N 0.481 120.385 119.914 -0.018 0.000 2.638 94 V HA 0.382 4.501 4.120 -0.001 0.000 0.306 94 V C -0.496 175.572 176.094 -0.042 0.000 1.052 94 V CA -0.615 61.652 62.300 -0.056 0.000 0.885 94 V CB 1.813 33.610 31.823 -0.042 0.000 0.999 94 V HN 0.216 nan 8.190 nan 0.000 0.424 95 T N 3.730 118.248 114.554 -0.060 0.000 2.845 95 T HA 0.601 4.951 4.350 -0.001 0.000 0.288 95 T C 0.754 175.435 174.700 -0.031 0.000 0.980 95 T CA 0.884 62.961 62.100 -0.039 0.000 1.071 95 T CB 1.175 70.017 68.868 -0.043 0.000 0.941 95 T HN 1.527 nan 8.240 nan 0.000 0.487 96 G N 3.581 112.374 108.800 -0.012 0.000 2.566 96 G HA2 -0.323 3.637 3.960 -0.001 0.000 0.280 96 G HA3 -0.323 3.637 3.960 -0.001 0.000 0.280 96 G C 0.044 174.949 174.900 0.009 0.000 1.225 96 G CA -0.006 45.094 45.100 0.001 0.000 0.966 96 G HN 0.959 nan 8.290 nan 0.000 0.560 97 N N -0.757 117.953 118.700 0.017 0.000 2.725 97 N HA -0.176 4.564 4.740 -0.001 0.000 0.251 97 N C 1.548 177.082 175.510 0.039 0.000 1.031 97 N CA 1.100 54.167 53.050 0.029 0.000 0.720 97 N CB -0.987 37.512 38.487 0.019 0.000 0.930 97 N HN 0.635 nan 8.380 nan 0.000 0.543 98 L N -0.735 120.516 121.223 0.046 0.000 2.131 98 L HA -0.144 4.196 4.340 -0.001 0.000 0.210 98 L C 2.423 179.323 176.870 0.050 0.000 1.092 98 L CA 1.459 56.328 54.840 0.049 0.000 0.759 98 L CB -0.396 41.698 42.059 0.058 0.000 0.903 98 L HN 0.286 nan 8.230 nan 0.000 0.435 99 S N -0.150 115.584 115.700 0.058 0.000 2.368 99 S HA -0.152 4.318 4.470 -0.001 0.000 0.225 99 S C 2.144 176.770 174.600 0.044 0.000 1.030 99 S CA 1.217 59.447 58.200 0.049 0.000 0.999 99 S CB -0.026 63.209 63.200 0.057 0.000 0.844 99 S HN 0.448 nan 8.310 nan 0.000 0.459 100 A N 1.235 124.084 122.820 0.049 0.000 1.898 100 A HA -0.061 4.259 4.320 -0.001 0.000 0.216 100 A C 2.107 179.719 177.584 0.046 0.000 1.181 100 A CA 1.559 53.626 52.037 0.050 0.000 0.620 100 A CB -0.505 18.530 19.000 0.058 0.000 0.819 100 A HN 0.610 nan 8.150 nan 0.000 0.442 101 K N -0.215 120.211 120.400 0.044 0.000 2.097 101 K HA -0.014 4.306 4.320 -0.001 0.000 0.205 101 K C 2.266 178.889 176.600 0.038 0.000 1.050 101 K CA 1.058 57.370 56.287 0.042 0.000 0.938 101 K CB -0.314 32.210 32.500 0.040 0.000 0.718 101 K HN 0.427 nan 8.250 nan 0.000 0.442 102 A N 1.607 124.445 122.820 0.031 0.000 1.933 102 A HA -0.116 4.204 4.320 -0.001 0.000 0.218 102 A C 2.381 179.972 177.584 0.012 0.000 1.175 102 A CA 1.780 53.827 52.037 0.017 0.000 0.628 102 A CB -0.674 18.331 19.000 0.008 0.000 0.814 102 A HN 0.326 nan 8.150 nan 0.000 0.444 103 A N 0.001 122.833 122.820 0.020 0.000 1.902 103 A HA -0.104 4.215 4.320 -0.001 0.000 0.217 103 A C 2.127 179.725 177.584 0.023 0.000 1.181 103 A CA 1.601 53.648 52.037 0.018 0.000 0.623 103 A CB -0.572 18.445 19.000 0.028 0.000 0.818 103 A HN 0.504 nan 8.150 nan 0.000 0.443 104 I N -0.654 119.936 120.570 0.034 0.000 2.252 104 I HA -0.203 3.967 4.170 -0.001 0.000 0.245 104 I C 2.263 178.413 176.117 0.054 0.000 1.102 104 I CA 1.755 63.078 61.300 0.039 0.000 1.385 104 I CB -0.389 37.636 38.000 0.041 0.000 1.064 104 I HN 0.362 nan 8.210 nan 0.000 0.414 105 D N 1.345 121.784 120.400 0.064 0.000 2.117 105 D HA -0.174 4.465 4.640 -0.001 0.000 0.197 105 D C 2.143 178.538 176.300 0.157 0.000 0.987 105 D CA 1.387 55.458 54.000 0.119 0.000 0.829 105 D CB -0.004 40.851 40.800 0.092 0.000 0.961 105 D HN 0.272 nan 8.370 nan 0.000 0.460 106 I N 0.310 120.908 120.570 0.047 0.000 2.226 106 I HA -0.237 3.933 4.170 -0.001 0.000 0.245 106 I C 2.472 178.618 176.117 0.048 0.000 1.100 106 I CA 1.029 62.334 61.300 0.008 0.000 1.374 106 I CB -0.340 37.637 38.000 -0.038 0.000 1.057 106 I HN 0.050 nan 8.210 nan 0.000 0.413 107 A N 0.999 123.841 122.820 0.038 0.000 1.902 107 A HA -0.162 4.157 4.320 -0.001 0.000 0.217 107 A C 2.298 179.903 177.584 0.036 0.000 1.181 107 A CA 1.435 53.488 52.037 0.027 0.000 0.623 107 A CB -0.854 18.159 19.000 0.021 0.000 0.818 107 A HN 0.389 nan 8.150 nan 0.000 0.443 108 L N -1.766 119.489 121.223 0.053 0.000 2.093 108 L HA -0.191 4.149 4.340 -0.001 0.000 0.208 108 L C 2.559 179.420 176.870 -0.016 0.000 1.085 108 L CA 1.535 56.384 54.840 0.014 0.000 0.755 108 L CB -0.678 41.383 42.059 0.003 0.000 0.904 108 L HN 0.456 nan 8.230 nan 0.000 0.435 109 H N -0.971 118.078 119.070 -0.034 0.000 2.389 109 H HA -0.176 4.379 4.556 -0.001 0.000 0.299 109 H C 1.935 177.223 175.328 -0.067 0.000 1.081 109 H CA 1.706 57.726 56.048 -0.047 0.000 1.345 109 H CB -0.042 29.687 29.762 -0.054 0.000 1.393 109 H HN 0.277 nan 8.280 nan 0.000 0.520 110 D N 0.156 120.588 120.400 0.052 0.000 2.097 110 D HA -0.146 4.494 4.640 -0.001 0.000 0.195 110 D C 2.258 178.544 176.300 -0.023 0.000 0.989 110 D CA 0.763 54.752 54.000 -0.018 0.000 0.827 110 D CB -0.223 40.563 40.800 -0.024 0.000 0.966 110 D HN 0.332 nan 8.370 nan 0.000 0.456 111 L N 0.059 121.273 121.223 -0.015 0.000 2.017 111 L HA -0.180 4.160 4.340 -0.001 0.000 0.208 111 L C 2.415 179.266 176.870 -0.031 0.000 1.073 111 L CA 1.558 56.386 54.840 -0.020 0.000 0.745 111 L CB -0.325 41.724 42.059 -0.015 0.000 0.894 111 L HN 0.037 nan 8.230 nan 0.000 0.432 112 K N -0.397 119.974 120.400 -0.048 0.000 2.057 112 K HA -0.176 4.144 4.320 -0.001 0.000 0.206 112 K C 1.992 178.564 176.600 -0.047 0.000 1.050 112 K CA 1.253 57.505 56.287 -0.059 0.000 0.935 112 K CB -0.133 32.304 32.500 -0.104 0.000 0.715 112 K HN 0.449 nan 8.250 nan 0.000 0.439 113 A N 1.466 124.259 122.820 -0.044 0.000 1.877 113 A HA -0.166 4.153 4.320 -0.001 0.000 0.216 113 A C 2.093 179.657 177.584 -0.033 0.000 1.186 113 A CA 1.491 53.505 52.037 -0.038 0.000 0.620 113 A CB -0.489 18.480 19.000 -0.052 0.000 0.822 113 A HN 0.322 nan 8.150 nan 0.000 0.443 114 R N -0.546 119.934 120.500 -0.033 0.000 2.091 114 R HA -0.105 4.235 4.340 -0.001 0.000 0.238 114 R C 2.414 178.704 176.300 -0.017 0.000 1.136 114 R CA 1.253 57.338 56.100 -0.024 0.000 0.959 114 R CB -0.512 29.776 30.300 -0.021 0.000 0.856 114 R HN 0.510 nan 8.270 nan 0.000 0.437 115 A N 0.754 123.562 122.820 -0.019 0.000 2.024 115 A HA -0.109 4.211 4.320 -0.001 0.000 0.220 115 A C 1.891 179.466 177.584 -0.014 0.000 1.164 115 A CA 1.204 53.231 52.037 -0.016 0.000 0.643 115 A CB -0.285 18.704 19.000 -0.019 0.000 0.806 115 A HN 0.220 nan 8.150 nan 0.000 0.451 116 L N -1.446 119.767 121.223 -0.016 0.000 2.640 116 L HA 0.133 4.472 4.340 -0.001 0.000 0.230 116 L C 0.072 176.937 176.870 -0.008 0.000 1.123 116 L CA -0.160 54.672 54.840 -0.012 0.000 0.900 116 L CB -0.179 41.871 42.059 -0.014 0.000 1.146 116 L HN 0.352 nan 8.230 nan 0.000 0.484 117 N N 1.121 119.816 118.700 -0.008 0.000 2.754 117 N HA -0.147 4.593 4.740 -0.001 0.000 0.248 117 N C -0.666 174.843 175.510 -0.001 0.000 1.093 117 N CA 0.809 53.857 53.050 -0.004 0.000 0.699 117 N CB -1.227 37.259 38.487 -0.000 0.000 1.016 117 N HN 0.283 nan 8.380 nan 0.000 0.552 118 L N -0.089 121.131 121.223 -0.006 0.000 2.333 118 L HA 0.496 4.836 4.340 -0.001 0.000 0.263 118 L C 0.937 177.800 176.870 -0.012 0.000 1.014 118 L CA -0.841 53.999 54.840 0.000 0.000 0.820 118 L CB 1.864 43.924 42.059 0.001 0.000 1.352 118 L HN 0.128 nan 8.230 nan 0.000 0.421 119 S N 0.030 115.735 115.700 0.008 0.000 2.614 119 S HA 0.353 4.823 4.470 -0.001 0.000 0.265 119 S C 1.061 175.613 174.600 -0.080 0.000 1.303 119 S CA -0.646 57.546 58.200 -0.014 0.000 1.000 119 S CB 1.075 64.363 63.200 0.146 0.000 0.935 119 S HN 0.551 nan 8.310 nan 0.000 0.551 120 I N 1.087 121.469 120.570 -0.313 0.000 2.286 120 I HA -0.172 3.997 4.170 -0.001 0.000 0.248 120 I C 2.807 178.928 176.117 0.007 0.000 1.115 120 I CA 1.460 62.644 61.300 -0.194 0.000 1.392 120 I CB -0.818 36.974 38.000 -0.348 0.000 1.065 120 I HN 0.880 nan 8.210 nan 0.000 0.418 121 A N 0.088 123.019 122.820 0.185 0.000 1.940 121 A HA -0.282 4.037 4.320 -0.001 0.000 0.219 121 A C 2.111 179.758 177.584 0.106 0.000 1.176 121 A CA 2.107 54.261 52.037 0.194 0.000 0.631 121 A CB -0.562 18.585 19.000 0.246 0.000 0.814 121 A HN 0.391 nan 8.150 nan 0.000 0.446 122 D N -0.455 120.000 120.400 0.091 0.000 2.117 122 D HA -0.117 4.523 4.640 -0.001 0.000 0.198 122 D C 1.878 178.205 176.300 0.044 0.000 0.982 122 D CA 1.271 55.306 54.000 0.058 0.000 0.828 122 D CB -0.194 40.635 40.800 0.047 0.000 0.967 122 D HN 0.281 nan 8.370 nan 0.000 0.464 123 L N 0.993 122.239 121.223 0.038 0.000 2.079 123 L HA -0.108 4.232 4.340 -0.001 0.000 0.210 123 L C 2.226 179.127 176.870 0.051 0.000 1.081 123 L CA 1.374 56.234 54.840 0.034 0.000 0.752 123 L CB -0.555 41.521 42.059 0.028 0.000 0.896 123 L HN 0.052 nan 8.230 nan 0.000 0.433 124 I N -1.024 119.588 120.570 0.069 0.000 2.493 124 I HA -0.091 4.079 4.170 -0.001 0.000 0.254 124 I C 1.815 177.966 176.117 0.057 0.000 1.160 124 I CA 1.196 62.541 61.300 0.075 0.000 1.445 124 I CB -0.378 37.666 38.000 0.073 0.000 1.086 124 I HN 0.568 nan 8.210 nan 0.000 0.433 125 G N -0.449 108.381 108.800 0.050 0.000 3.509 125 G HA2 0.207 4.167 3.960 -0.001 0.000 0.220 125 G HA3 0.207 4.167 3.960 -0.001 0.000 0.220 125 G C 0.425 175.349 174.900 0.039 0.000 0.951 125 G CA -0.246 44.879 45.100 0.042 0.000 0.844 125 G HN 0.743 nan 8.290 nan 0.000 0.568 126 G N -0.951 107.877 108.800 0.046 0.000 2.465 126 G HA2 0.516 4.476 3.960 -0.001 0.000 0.681 126 G HA3 0.516 4.476 3.960 -0.001 0.000 0.681 126 G C -0.256 174.670 174.900 0.044 0.000 1.340 126 G CA 0.264 45.390 45.100 0.043 0.000 0.884 126 G HN 1.791 nan 8.290 nan 0.000 0.650 127 T N -0.417 114.161 114.554 0.040 0.000 2.909 127 T HA 0.592 4.942 4.350 -0.001 0.000 0.289 127 T C 1.377 176.091 174.700 0.024 0.000 1.005 127 T CA -0.437 61.682 62.100 0.032 0.000 1.084 127 T CB 1.467 70.349 68.868 0.024 0.000 0.975 127 T HN 0.427 nan 8.240 nan 0.000 0.509 128 M N 1.030 120.643 119.600 0.021 0.000 2.461 128 M HA 0.228 4.707 4.480 -0.001 0.000 0.255 128 M C 0.806 177.110 176.300 0.006 0.000 1.137 128 M CA 0.527 55.836 55.300 0.015 0.000 1.086 128 M CB -0.536 32.075 32.600 0.018 0.000 1.356 128 M HN 0.844 nan 8.290 nan 0.000 0.487 129 R N -1.325 119.177 120.500 0.003 0.000 2.663 129 R HA 0.459 4.799 4.340 -0.001 0.000 0.267 129 R C -0.141 176.148 176.300 -0.018 0.000 1.038 129 R CA -0.201 55.893 56.100 -0.010 0.000 0.886 129 R CB 0.418 30.707 30.300 -0.019 0.000 1.249 129 R HN -0.025 nan 8.270 nan 0.000 0.463 130 T N -2.484 112.056 114.554 -0.025 0.000 3.044 130 T HA 0.200 4.550 4.350 -0.001 0.000 0.260 130 T C 0.216 174.876 174.700 -0.067 0.000 1.019 130 T CA 0.297 62.383 62.100 -0.023 0.000 0.921 130 T CB -0.099 68.779 68.868 0.017 0.000 1.053 130 T HN 0.688 nan 8.240 nan 0.000 0.533 131 S N 0.501 116.124 115.700 -0.129 0.000 2.550 131 S HA 0.771 5.241 4.470 -0.001 0.000 0.270 131 S C -1.458 173.036 174.600 -0.176 0.000 1.145 131 S CA -1.079 56.954 58.200 -0.280 0.000 0.852 131 S CB 1.476 64.320 63.200 -0.594 0.000 1.119 131 S HN 0.312 nan 8.310 nan 0.000 0.465 132 I N 1.151 121.622 120.570 -0.166 0.000 2.534 132 I HA 0.424 4.593 4.170 -0.001 0.000 0.288 132 I C -2.850 173.220 176.117 -0.078 0.000 1.077 132 I CA -2.599 58.649 61.300 -0.087 0.000 1.051 132 I CB 2.642 40.623 38.000 -0.032 0.000 1.234 132 I HN 0.385 nan 8.210 nan 0.000 0.425 133 P HA 0.114 nan 4.420 nan 0.000 0.262 133 P C -0.800 176.498 177.300 -0.004 0.000 1.182 133 P CA 0.338 63.424 63.100 -0.023 0.000 0.761 133 P CB 0.584 32.272 31.700 -0.020 0.000 0.795 134 I N 2.253 122.837 120.570 0.024 0.000 2.433 134 I HA 0.620 4.790 4.170 -0.001 0.000 0.292 134 I C -0.629 175.598 176.117 0.183 0.000 1.001 134 I CA -1.002 60.347 61.300 0.082 0.000 1.119 134 I CB 1.611 39.657 38.000 0.077 0.000 1.289 134 I HN 0.278 nan 8.210 nan 0.000 0.438 135 A N 7.977 130.869 122.820 0.121 0.000 2.309 135 A HA 0.320 4.639 4.320 -0.001 0.000 0.298 135 A C -1.116 176.495 177.584 0.045 0.000 1.165 135 A CA -0.538 51.544 52.037 0.074 0.000 0.821 135 A CB 0.583 19.641 19.000 0.097 0.000 1.102 135 A HN 0.856 nan 8.150 nan 0.000 0.500 136 W N 3.024 124.174 121.300 -0.250 0.000 2.433 136 W HA 0.401 5.061 4.660 -0.001 0.000 0.315 136 W C -1.175 175.360 176.519 0.027 0.000 1.087 136 W CA -0.248 56.928 57.345 -0.280 0.000 1.205 136 W CB 1.617 30.752 29.460 -0.541 0.000 1.288 136 W HN 0.581 nan 8.180 nan 0.000 0.504 137 T N 7.284 121.381 114.554 -0.762 0.000 2.729 137 T HA 0.313 4.663 4.350 -0.001 0.000 0.296 137 T C 0.140 174.565 174.700 -0.457 0.000 0.928 137 T CA -0.184 61.634 62.100 -0.469 0.000 1.045 137 T CB 0.394 69.018 68.868 -0.406 0.000 0.902 137 T HN 0.223 nan 8.240 nan 0.000 0.500 138 L N 3.196 124.377 121.223 -0.069 0.000 2.255 138 L HA 0.610 4.950 4.340 -0.001 0.000 0.289 138 L C 0.652 177.544 176.870 0.037 0.000 1.046 138 L CA -0.578 54.299 54.840 0.061 0.000 0.816 138 L CB 0.834 42.955 42.059 0.104 0.000 1.197 138 L HN 0.771 nan 8.230 nan 0.000 0.427 139 A N 1.075 123.911 122.820 0.026 0.000 2.758 139 A HA 0.160 4.480 4.320 -0.001 0.000 0.223 139 A C 1.143 178.740 177.584 0.021 0.000 0.877 139 A CA 0.110 52.155 52.037 0.014 0.000 1.152 139 A CB 0.117 19.095 19.000 -0.037 0.000 1.239 139 A HN 0.668 nan 8.150 nan 0.000 0.470 140 S N -1.052 114.681 115.700 0.055 0.000 2.474 140 S HA 0.275 4.745 4.470 -0.001 0.000 0.235 140 S C 1.667 176.274 174.600 0.013 0.000 0.997 140 S CA 1.388 59.617 58.200 0.050 0.000 0.949 140 S CB -0.196 63.049 63.200 0.074 0.000 0.766 140 S HN 2.161 nan 8.310 nan 0.000 0.517 141 G N 0.457 109.245 108.800 -0.019 0.000 2.175 141 G HA2 -0.230 3.730 3.960 -0.001 0.000 0.244 141 G HA3 -0.230 3.730 3.960 -0.001 0.000 0.244 141 G C -0.303 174.537 174.900 -0.099 0.000 0.982 141 G CA 0.172 45.226 45.100 -0.076 0.000 0.641 141 G HN 0.772 nan 8.290 nan 0.000 0.527 142 D N -1.109 119.265 120.400 -0.043 0.000 2.629 142 D HA 0.662 5.301 4.640 -0.001 0.000 0.250 142 D C 1.493 177.834 176.300 0.068 0.000 1.126 142 D CA 0.291 54.282 54.000 -0.016 0.000 0.852 142 D CB 1.151 41.958 40.800 0.012 0.000 1.335 142 D HN -0.104 nan 8.370 nan 0.000 0.518 143 T N 1.973 116.586 114.554 0.098 0.000 2.708 143 T HA -0.118 4.232 4.350 -0.001 0.000 0.266 143 T C 1.861 176.636 174.700 0.125 0.000 1.037 143 T CA 1.557 63.813 62.100 0.261 0.000 1.146 143 T CB -0.236 68.790 68.868 0.263 0.000 0.865 143 T HN 0.551 nan 8.240 nan 0.000 0.435 144 A N 1.595 124.459 122.820 0.072 0.000 1.902 144 A HA -0.041 4.279 4.320 -0.001 0.000 0.217 144 A C 2.646 180.250 177.584 0.033 0.000 1.181 144 A CA 2.311 54.372 52.037 0.040 0.000 0.623 144 A CB -1.097 17.921 19.000 0.030 0.000 0.818 144 A HN 0.529 nan 8.150 nan 0.000 0.443 145 R N -0.012 120.514 120.500 0.043 0.000 2.081 145 R HA -0.153 4.187 4.340 -0.001 0.000 0.235 145 R C 1.805 178.130 176.300 0.042 0.000 1.131 145 R CA 1.953 58.078 56.100 0.041 0.000 0.960 145 R CB -1.541 28.788 30.300 0.048 0.000 0.856 145 R HN 0.640 nan 8.270 nan 0.000 0.436 146 D N 0.542 120.980 120.400 0.063 0.000 2.117 146 D HA -0.052 4.587 4.640 -0.001 0.000 0.197 146 D C 1.981 178.248 176.300 -0.056 0.000 0.987 146 D CA 1.366 55.390 54.000 0.040 0.000 0.829 146 D CB -0.162 40.698 40.800 0.100 0.000 0.961 146 D HN 0.498 nan 8.370 nan 0.000 0.460 147 I N 1.286 121.827 120.570 -0.048 0.000 2.226 147 I HA -0.232 3.938 4.170 -0.001 0.000 0.245 147 I C 1.882 177.951 176.117 -0.080 0.000 1.100 147 I CA 1.036 62.285 61.300 -0.086 0.000 1.374 147 I CB -0.135 37.837 38.000 -0.047 0.000 1.057 147 I HN -0.100 nan 8.210 nan 0.000 0.413 148 D N 0.128 120.504 120.400 -0.040 0.000 2.117 148 D HA -0.170 4.470 4.640 -0.001 0.000 0.198 148 D C 2.274 178.546 176.300 -0.046 0.000 0.982 148 D CA 1.486 55.468 54.000 -0.030 0.000 0.828 148 D CB -0.164 40.632 40.800 -0.007 0.000 0.967 148 D HN 0.183 nan 8.370 nan 0.000 0.464 149 S N 0.394 116.067 115.700 -0.045 0.000 2.359 149 S HA -0.178 4.291 4.470 -0.001 0.000 0.224 149 S C 2.069 176.591 174.600 -0.129 0.000 1.035 149 S CA 1.721 59.890 58.200 -0.052 0.000 1.018 149 S CB -0.141 63.078 63.200 0.031 0.000 0.876 149 S HN 0.254 nan 8.310 nan 0.000 0.448 150 A N 1.504 124.159 122.820 -0.276 0.000 1.877 150 A HA 0.054 4.373 4.320 -0.001 0.000 0.216 150 A C 2.255 179.744 177.584 -0.159 0.000 1.186 150 A CA 1.538 53.219 52.037 -0.594 0.000 0.620 150 A CB -0.939 17.449 19.000 -1.021 0.000 0.822 150 A HN 0.581 nan 8.150 nan 0.000 0.443 151 L N -0.739 120.424 121.223 -0.099 0.000 2.079 151 L HA -0.233 4.107 4.340 -0.001 0.000 0.210 151 L C 2.665 179.557 176.870 0.036 0.000 1.081 151 L CA 1.877 56.717 54.840 -0.000 0.000 0.752 151 L CB -0.528 41.523 42.059 -0.013 0.000 0.896 151 L HN 0.617 nan 8.230 nan 0.000 0.433 152 E N 0.120 120.323 120.200 0.004 0.000 2.051 152 E HA -0.237 4.113 4.350 -0.001 0.000 0.192 152 E C 2.351 178.970 176.600 0.031 0.000 0.991 152 E CA 1.181 57.583 56.400 0.003 0.000 0.799 152 E CB 0.102 29.784 29.700 -0.031 0.000 0.748 152 E HN 0.306 nan 8.360 nan 0.000 0.449 153 M N 0.391 120.033 119.600 0.070 0.000 2.213 153 M HA -0.120 4.360 4.480 -0.001 0.000 0.263 153 M C 2.285 178.733 176.300 0.247 0.000 1.062 153 M CA 1.166 56.557 55.300 0.152 0.000 1.105 153 M CB -0.719 32.071 32.600 0.316 0.000 1.385 153 M HN 0.245 nan 8.290 nan 0.000 0.417 154 I N -0.116 120.647 120.570 0.323 0.000 2.193 154 I HA -0.253 3.917 4.170 -0.001 0.000 0.240 154 I C 2.238 178.500 176.117 0.242 0.000 1.084 154 I CA 1.158 62.678 61.300 0.366 0.000 1.365 154 I CB -0.412 37.770 38.000 0.303 0.000 1.064 154 I HN 0.334 nan 8.210 nan 0.000 0.410 155 E N 0.364 120.643 120.200 0.132 0.000 2.153 155 E HA -0.209 4.141 4.350 -0.001 0.000 0.194 155 E C 1.867 178.473 176.600 0.011 0.000 0.988 155 E CA 1.901 58.342 56.400 0.068 0.000 0.811 155 E CB -0.152 29.572 29.700 0.041 0.000 0.746 155 E HN 0.576 nan 8.360 nan 0.000 0.466 156 T N -1.854 112.690 114.554 -0.016 0.000 3.129 156 T HA 0.113 4.462 4.350 -0.001 0.000 0.251 156 T C 0.605 175.191 174.700 -0.190 0.000 1.117 156 T CA -0.214 61.836 62.100 -0.084 0.000 1.034 156 T CB -0.062 68.757 68.868 -0.081 0.000 0.968 156 T HN 0.104 nan 8.240 nan 0.000 0.526 157 R N 0.213 120.570 120.500 -0.238 0.000 3.641 157 R HA -0.194 4.145 4.340 -0.001 0.000 0.286 157 R C 1.141 176.966 176.300 -0.793 0.000 1.153 157 R CA 0.814 56.463 56.100 -0.752 0.000 0.775 157 R CB -1.566 28.296 30.300 -0.729 0.000 1.215 157 R HN 0.512 nan 8.270 nan 0.000 0.474 158 R N -0.509 119.755 120.500 -0.393 0.000 2.123 158 R HA 0.155 4.494 4.340 -0.001 0.000 0.209 158 R C 0.472 176.416 176.300 -0.592 0.000 1.078 158 R CA 0.710 56.517 56.100 -0.489 0.000 1.028 158 R CB 0.332 30.394 30.300 -0.398 0.000 0.939 158 R HN 0.293 nan 8.270 nan 0.000 0.463 159 H N -0.047 119.099 119.070 0.127 0.000 2.954 159 H HA 0.154 4.709 4.556 -0.001 0.000 0.361 159 H C -0.766 174.559 175.328 -0.004 0.000 1.122 159 H CA -0.684 55.408 56.048 0.073 0.000 1.217 159 H CB 1.802 31.503 29.762 -0.101 0.000 1.776 159 H HN 0.153 nan 8.280 nan 0.000 0.533 160 N N 1.322 119.904 118.700 -0.196 0.000 2.387 160 N HA 0.100 4.839 4.740 -0.001 0.000 0.259 160 N C -0.431 174.780 175.510 -0.498 0.000 1.369 160 N CA -0.378 52.422 53.050 -0.417 0.000 0.867 160 N CB 0.908 38.950 38.487 -0.741 0.000 1.341 160 N HN 0.389 nan 8.380 nan 0.000 0.495 161 R N 0.219 120.291 120.500 -0.713 0.000 2.514 161 R HA 0.478 4.818 4.340 -0.001 0.000 0.296 161 R C -1.582 174.334 176.300 -0.641 0.000 1.012 161 R CA -0.449 55.394 56.100 -0.428 0.000 0.897 161 R CB 1.257 31.464 30.300 -0.156 0.000 1.184 161 R HN -0.043 nan 8.270 nan 0.000 0.440 162 F N 1.316 121.323 119.950 0.095 0.000 2.565 162 F HA 0.462 4.989 4.527 -0.001 0.000 0.313 162 F C 0.073 175.895 175.800 0.036 0.000 1.091 162 F CA -0.910 57.145 58.000 0.091 0.000 0.915 162 F CB 1.996 41.056 39.000 0.100 0.000 1.208 162 F HN 0.116 nan 8.300 nan 0.000 0.453 163 K N 2.657 123.168 120.400 0.185 0.000 2.274 163 K HA 0.716 5.036 4.320 -0.001 0.000 0.262 163 K C -1.760 174.868 176.600 0.047 0.000 0.961 163 K CA -0.462 55.867 56.287 0.070 0.000 0.833 163 K CB 1.617 34.127 32.500 0.016 0.000 1.102 163 K HN 0.556 nan 8.250 nan 0.000 0.436 164 V N 4.839 124.771 119.914 0.031 0.000 2.398 164 V HA 0.281 4.401 4.120 -0.001 0.000 0.286 164 V C -0.193 175.899 176.094 -0.003 0.000 1.026 164 V CA -0.909 61.409 62.300 0.031 0.000 0.868 164 V CB 1.345 33.187 31.823 0.032 0.000 0.982 164 V HN 0.725 nan 8.190 nan 0.000 0.443 165 K N 5.274 125.668 120.400 -0.009 0.000 2.322 165 K HA 0.615 4.935 4.320 -0.001 0.000 0.283 165 K C -0.839 175.724 176.600 -0.061 0.000 1.042 165 K CA -0.139 56.114 56.287 -0.056 0.000 0.958 165 K CB 0.851 33.315 32.500 -0.060 0.000 0.984 165 K HN 0.488 nan 8.250 nan 0.000 0.473 166 L N -0.054 121.084 121.223 -0.143 0.000 2.257 166 L HA 0.527 4.866 4.340 -0.001 0.000 0.257 166 L C 1.144 177.849 176.870 -0.274 0.000 1.033 166 L CA -0.572 54.163 54.840 -0.175 0.000 0.835 166 L CB 1.892 43.815 42.059 -0.227 0.000 1.398 166 L HN 0.913 nan 8.230 nan 0.000 0.429 167 G N -0.386 108.275 108.800 -0.233 0.000 2.284 167 G HA2 -0.262 3.698 3.960 -0.001 0.000 0.216 167 G HA3 -0.262 3.698 3.960 -0.001 0.000 0.216 167 G C 0.821 175.681 174.900 -0.067 0.000 1.009 167 G CA 0.706 45.676 45.100 -0.217 0.000 0.625 167 G HN 0.821 nan 8.290 nan 0.000 0.501 168 A N 0.931 123.707 122.820 -0.074 0.000 1.840 168 A HA 0.577 4.897 4.320 -0.001 0.000 0.214 168 A C 2.009 179.573 177.584 -0.033 0.000 1.198 168 A CA 2.938 54.943 52.037 -0.053 0.000 0.608 168 A CB -0.849 18.111 19.000 -0.066 0.000 0.839 168 A HN 1.829 nan 8.150 nan 0.000 0.443 169 R N -0.149 120.326 120.500 -0.043 0.000 2.697 169 R HA 0.487 4.827 4.340 -0.001 0.000 0.262 169 R C 0.852 177.133 176.300 -0.031 0.000 1.255 169 R CA 0.374 56.448 56.100 -0.044 0.000 1.136 169 R CB -1.435 28.824 30.300 -0.068 0.000 1.169 169 R HN 0.894 nan 8.270 nan 0.000 0.594 170 T N -2.046 112.470 114.554 -0.064 0.000 2.868 170 T HA 0.281 4.631 4.350 -0.001 0.000 0.292 170 T C -1.756 172.807 174.700 -0.228 0.000 1.028 170 T CA -0.977 61.053 62.100 -0.116 0.000 1.059 170 T CB 1.492 70.290 68.868 -0.117 0.000 0.991 170 T HN 0.385 nan 8.240 nan 0.000 0.531 171 P HA -0.074 nan 4.420 nan 0.000 0.216 171 P C 1.689 178.317 177.300 -1.119 0.000 1.153 171 P CA 1.651 64.135 63.100 -1.028 0.000 0.858 171 P CB -0.282 30.156 31.700 -2.103 0.000 0.789 172 A N -0.388 121.916 122.820 -0.860 0.000 1.902 172 A HA -0.275 4.045 4.320 -0.001 0.000 0.217 172 A C 2.228 179.736 177.584 -0.126 0.000 1.181 172 A CA 1.700 53.538 52.037 -0.332 0.000 0.623 172 A CB -1.335 17.649 19.000 -0.026 0.000 0.818 172 A HN 0.211 nan 8.150 nan 0.000 0.443 173 Q N -0.563 119.164 119.800 -0.120 0.000 2.084 173 Q HA -0.177 4.163 4.340 -0.001 0.000 0.202 173 Q C 1.518 177.520 176.000 0.003 0.000 0.978 173 Q CA 1.373 57.152 55.803 -0.040 0.000 0.844 173 Q CB -0.246 28.461 28.738 -0.052 0.000 0.898 173 Q HN 0.575 nan 8.270 nan 0.000 0.426 174 D N 0.690 121.075 120.400 -0.025 0.000 2.117 174 D HA -0.144 4.496 4.640 -0.001 0.000 0.197 174 D C 1.855 178.233 176.300 0.129 0.000 0.987 174 D CA 0.744 54.789 54.000 0.075 0.000 0.829 174 D CB -0.085 40.774 40.800 0.099 0.000 0.961 174 D HN 0.097 nan 8.370 nan 0.000 0.460 175 L N 1.306 122.581 121.223 0.087 0.000 2.046 175 L HA -0.136 4.204 4.340 -0.001 0.000 0.208 175 L C 1.946 178.899 176.870 0.138 0.000 1.077 175 L CA 1.694 56.634 54.840 0.167 0.000 0.747 175 L CB -0.351 41.881 42.059 0.289 0.000 0.896 175 L HN -0.162 nan 8.230 nan 0.000 0.432 176 E N -1.015 119.257 120.200 0.120 0.000 2.110 176 E HA -0.269 4.080 4.350 -0.001 0.000 0.193 176 E C 2.165 178.835 176.600 0.117 0.000 0.988 176 E CA 1.366 57.829 56.400 0.104 0.000 0.804 176 E CB -0.519 29.233 29.700 0.087 0.000 0.745 176 E HN 0.670 nan 8.360 nan 0.000 0.458 177 H N 0.932 120.018 119.070 0.026 0.000 2.319 177 H HA -0.079 4.476 4.556 -0.001 0.000 0.299 177 H C 1.917 177.259 175.328 0.024 0.000 1.092 177 H CA 1.429 57.487 56.048 0.017 0.000 1.302 177 H CB -0.134 29.633 29.762 0.008 0.000 1.373 177 H HN 0.018 nan 8.280 nan 0.000 0.497 178 I N 0.619 121.170 120.570 -0.031 0.000 2.202 178 I HA -0.203 3.966 4.170 -0.001 0.000 0.242 178 I C 2.477 178.567 176.117 -0.045 0.000 1.091 178 I CA 1.252 62.504 61.300 -0.081 0.000 1.368 178 I CB -0.983 37.035 38.000 0.031 0.000 1.058 178 I HN 0.315 nan 8.210 nan 0.000 0.410 179 R N 0.282 120.789 120.500 0.012 0.000 2.105 179 R HA -0.123 4.217 4.340 -0.001 0.000 0.239 179 R C 2.486 178.784 176.300 -0.003 0.000 1.135 179 R CA 1.680 57.791 56.100 0.019 0.000 0.967 179 R CB -0.276 30.051 30.300 0.045 0.000 0.861 179 R HN 0.284 nan 8.270 nan 0.000 0.442 180 S N 0.783 116.475 115.700 -0.014 0.000 2.368 180 S HA -0.072 4.397 4.470 -0.001 0.000 0.224 180 S C 1.961 176.528 174.600 -0.054 0.000 1.029 180 S CA 1.008 59.197 58.200 -0.019 0.000 0.988 180 S CB -0.124 63.078 63.200 0.004 0.000 0.838 180 S HN 0.214 nan 8.310 nan 0.000 0.462 181 I N 1.097 121.598 120.570 -0.115 0.000 2.179 181 I HA -0.137 4.032 4.170 -0.001 0.000 0.242 181 I C 2.189 178.265 176.117 -0.068 0.000 1.088 181 I CA 0.901 62.122 61.300 -0.132 0.000 1.357 181 I CB -0.502 37.367 38.000 -0.218 0.000 1.051 181 I HN 0.137 nan 8.210 nan 0.000 0.409 182 V N 1.066 120.955 119.914 -0.041 0.000 2.332 182 V HA -0.324 3.796 4.120 -0.001 0.000 0.248 182 V C 2.538 178.632 176.094 0.000 0.000 1.055 182 V CA 1.986 64.284 62.300 -0.004 0.000 1.038 182 V CB -0.709 31.119 31.823 0.008 0.000 0.651 182 V HN 0.420 nan 8.190 nan 0.000 0.450 183 K N 0.089 120.486 120.400 -0.005 0.000 2.057 183 K HA -0.175 4.145 4.320 -0.001 0.000 0.207 183 K C 2.195 178.794 176.600 -0.001 0.000 1.049 183 K CA 1.529 57.816 56.287 0.001 0.000 0.931 183 K CB -0.297 32.205 32.500 0.003 0.000 0.714 183 K HN 0.436 nan 8.250 nan 0.000 0.440 184 A N 0.779 123.592 122.820 -0.013 0.000 1.873 184 A HA -0.118 4.201 4.320 -0.001 0.000 0.215 184 A C 2.172 179.752 177.584 -0.006 0.000 1.186 184 A CA 1.834 53.862 52.037 -0.015 0.000 0.616 184 A CB -0.716 18.262 19.000 -0.036 0.000 0.823 184 A HN 0.299 nan 8.150 nan 0.000 0.442 185 V N -2.805 117.108 119.914 -0.002 0.000 3.041 185 V HA 0.392 4.511 4.120 -0.001 0.000 0.260 185 V C 1.669 177.786 176.094 0.039 0.000 1.105 185 V CA 0.666 62.985 62.300 0.032 0.000 1.125 185 V CB -1.738 30.128 31.823 0.073 0.000 0.730 185 V HN 1.469 nan 8.190 nan 0.000 0.479 186 G N 2.437 111.252 108.800 0.025 0.000 2.614 186 G HA2 -0.424 3.536 3.960 -0.001 0.000 0.303 186 G HA3 -0.424 3.536 3.960 -0.001 0.000 0.303 186 G C 0.494 175.408 174.900 0.022 0.000 1.270 186 G CA 0.703 45.815 45.100 0.021 0.000 0.988 186 G HN 0.899 nan 8.290 nan 0.000 0.551 187 D N 0.538 120.946 120.400 0.014 0.000 2.319 187 D HA 0.071 4.711 4.640 -0.001 0.000 0.230 187 D C 1.865 178.162 176.300 -0.006 0.000 1.094 187 D CA 0.276 54.279 54.000 0.004 0.000 0.856 187 D CB -0.033 40.767 40.800 -0.000 0.000 0.915 187 D HN 0.561 nan 8.370 nan 0.000 0.517 188 R N -0.048 120.457 120.500 0.008 0.000 2.300 188 R HA 0.418 4.758 4.340 -0.001 0.000 0.199 188 R C 0.499 176.787 176.300 -0.021 0.000 0.920 188 R CA 0.293 56.389 56.100 -0.006 0.000 1.046 188 R CB 0.735 31.056 30.300 0.035 0.000 0.984 188 R HN 0.168 nan 8.270 nan 0.000 0.493 189 A N 0.180 123.015 122.820 0.025 0.000 2.612 189 A HA 0.528 4.848 4.320 -0.001 0.000 0.293 189 A C -0.997 176.622 177.584 0.060 0.000 1.075 189 A CA -0.783 51.284 52.037 0.050 0.000 0.680 189 A CB 1.455 20.634 19.000 0.300 0.000 1.279 189 A HN 0.089 nan 8.150 nan 0.000 0.411 190 S N -0.109 115.612 115.700 0.036 0.000 2.549 190 S HA 0.780 5.249 4.470 -0.001 0.000 0.297 190 S C -0.705 173.963 174.600 0.114 0.000 1.115 190 S CA -0.627 57.604 58.200 0.051 0.000 1.059 190 S CB 1.454 64.664 63.200 0.017 0.000 1.046 190 S HN 1.229 nan 8.310 nan 0.000 0.506 191 V N 2.887 122.863 119.914 0.104 0.000 2.448 191 V HA 0.626 4.745 4.120 -0.001 0.000 0.295 191 V C -0.302 175.829 176.094 0.061 0.000 1.025 191 V CA -0.731 61.638 62.300 0.116 0.000 0.859 191 V CB 1.381 33.258 31.823 0.089 0.000 0.988 191 V HN 0.912 nan 8.190 nan 0.000 0.431 192 R N 2.446 122.976 120.500 0.050 0.000 2.902 192 R HA 0.899 5.239 4.340 -0.001 0.000 0.258 192 R C -0.697 175.593 176.300 -0.018 0.000 1.071 192 R CA -0.688 55.404 56.100 -0.014 0.000 1.024 192 R CB 2.117 32.382 30.300 -0.058 0.000 1.184 192 R HN 0.682 nan 8.270 nan 0.000 0.492 193 V N -2.413 117.466 119.914 -0.060 0.000 3.078 193 V HA 0.703 4.823 4.120 -0.001 0.000 0.311 193 V C -1.388 174.637 176.094 -0.115 0.000 1.138 193 V CA -0.768 61.491 62.300 -0.068 0.000 1.007 193 V CB 2.459 34.248 31.823 -0.056 0.000 1.045 193 V HN 0.674 nan 8.190 nan 0.000 0.432 194 D N 1.329 121.653 120.400 -0.127 0.000 2.575 194 D HA 0.474 5.113 4.640 -0.001 0.000 0.250 194 D C 0.326 176.497 176.300 -0.215 0.000 1.279 194 D CA -0.256 53.657 54.000 -0.144 0.000 0.925 194 D CB 2.125 42.873 40.800 -0.087 0.000 1.261 194 D HN 0.399 nan 8.370 nan 0.000 0.567 195 V N 2.941 122.669 119.914 -0.310 0.000 3.461 195 V HA 0.011 4.130 4.120 -0.001 0.000 0.267 195 V C 0.890 176.778 176.094 -0.343 0.000 1.186 195 V CA 0.017 62.022 62.300 -0.492 0.000 1.154 195 V CB -1.031 30.311 31.823 -0.803 0.000 0.802 195 V HN 0.734 nan 8.190 nan 0.000 0.474 196 N N 1.313 119.888 118.700 -0.209 0.000 2.714 196 N HA -0.282 4.458 4.740 -0.001 0.000 0.252 196 N C 0.556 175.972 175.510 -0.156 0.000 1.014 196 N CA 1.179 54.144 53.050 -0.142 0.000 0.735 196 N CB -0.958 37.462 38.487 -0.111 0.000 0.924 196 N HN 0.838 nan 8.380 nan 0.000 0.540 197 Q N -4.107 115.600 119.800 -0.156 0.000 2.406 197 Q HA -0.245 4.095 4.340 -0.001 0.000 0.236 197 Q C 1.268 177.207 176.000 -0.101 0.000 0.799 197 Q CA 1.186 56.920 55.803 -0.114 0.000 1.286 197 Q CB -1.851 26.822 28.738 -0.108 0.000 1.615 197 Q HN 0.650 nan 8.270 nan 0.000 0.621 198 G N -1.100 107.588 108.800 -0.187 0.000 2.598 198 G HA2 -0.055 3.905 3.960 -0.001 0.000 0.215 198 G HA3 -0.055 3.905 3.960 -0.001 0.000 0.215 198 G C -0.073 174.860 174.900 0.055 0.000 1.131 198 G CA 0.173 45.184 45.100 -0.149 0.000 0.785 198 G HN 0.202 nan 8.290 nan 0.000 0.539 199 W N 1.138 122.426 121.300 -0.021 0.000 2.706 199 W HA 0.442 5.102 4.660 -0.000 0.000 0.346 199 W C -0.427 176.097 176.519 0.008 0.000 1.071 199 W CA -1.911 55.431 57.345 -0.004 0.000 1.206 199 W CB 0.958 30.427 29.460 0.015 0.000 1.413 199 W HN 0.081 nan 8.180 nan 0.000 0.542 200 D N -0.850 119.695 120.400 0.242 0.000 2.451 200 D HA 0.054 4.694 4.640 -0.001 0.000 0.259 200 D C 0.887 177.269 176.300 0.137 0.000 1.201 200 D CA -0.367 53.717 54.000 0.139 0.000 1.028 200 D CB 0.728 41.580 40.800 0.085 0.000 1.095 200 D HN 0.534 nan 8.370 nan 0.000 0.539 201 E N -0.801 119.455 120.200 0.094 0.000 2.058 201 E HA -0.278 4.072 4.350 -0.001 0.000 0.194 201 E C 1.938 178.575 176.600 0.060 0.000 0.997 201 E CA 1.319 57.768 56.400 0.082 0.000 0.801 201 E CB 0.012 29.747 29.700 0.059 0.000 0.746 201 E HN 0.568 nan 8.360 nan 0.000 0.450 202 Q N -0.129 119.692 119.800 0.036 0.000 2.124 202 Q HA -0.140 4.200 4.340 -0.001 0.000 0.202 202 Q C 2.040 178.036 176.000 -0.007 0.000 0.977 202 Q CA 1.870 57.678 55.803 0.008 0.000 0.850 202 Q CB -0.756 27.982 28.738 0.001 0.000 0.901 202 Q HN 0.174 nan 8.270 nan 0.000 0.429 203 T N 1.918 116.467 114.554 -0.007 0.000 2.708 203 T HA -0.008 4.342 4.350 -0.001 0.000 0.266 203 T C 2.066 176.694 174.700 -0.118 0.000 1.037 203 T CA 1.796 63.847 62.100 -0.082 0.000 1.146 203 T CB -0.401 68.323 68.868 -0.240 0.000 0.865 203 T HN 0.550 nan 8.240 nan 0.000 0.435 204 A N 1.906 124.746 122.820 0.033 0.000 1.933 204 A HA -0.104 4.215 4.320 -0.001 0.000 0.218 204 A C 2.578 180.223 177.584 0.103 0.000 1.175 204 A CA 2.136 54.298 52.037 0.209 0.000 0.628 204 A CB -0.919 18.293 19.000 0.353 0.000 0.814 204 A HN 0.603 nan 8.150 nan 0.000 0.444 205 S N -0.262 115.463 115.700 0.042 0.000 2.419 205 S HA -0.081 4.389 4.470 -0.001 0.000 0.233 205 S C 1.800 176.356 174.600 -0.073 0.000 1.016 205 S CA 1.423 59.623 58.200 -0.000 0.000 0.974 205 S CB -0.602 62.592 63.200 -0.009 0.000 0.786 205 S HN 0.494 nan 8.310 nan 0.000 0.492 206 I N -0.968 119.514 120.570 -0.147 0.000 2.339 206 I HA 0.062 4.231 4.170 -0.001 0.000 0.245 206 I C 2.080 177.905 176.117 -0.487 0.000 1.096 206 I CA 0.864 61.948 61.300 -0.360 0.000 1.408 206 I CB -0.221 37.468 38.000 -0.518 0.000 1.092 206 I HN 0.326 nan 8.210 nan 0.000 0.423 207 W N 0.580 121.739 121.300 -0.234 0.000 2.737 207 W HA 0.159 4.819 4.660 -0.000 0.000 0.262 207 W C 2.228 178.738 176.519 -0.016 0.000 1.282 207 W CA 0.086 57.310 57.345 -0.202 0.000 1.386 207 W CB -0.280 28.878 29.460 -0.502 0.000 1.099 207 W HN -0.038 nan 8.180 nan 0.000 0.621 208 I N 1.008 121.706 120.570 0.213 0.000 2.226 208 I HA -0.225 3.944 4.170 -0.001 0.000 0.245 208 I C -0.605 175.579 176.117 0.113 0.000 1.100 208 I CA 1.248 62.678 61.300 0.218 0.000 1.374 208 I CB -1.570 36.542 38.000 0.186 0.000 1.057 208 I HN -0.162 nan 8.210 nan 0.000 0.413 209 P HA -0.142 nan 4.420 nan 0.000 0.216 209 P C 1.402 178.707 177.300 0.008 0.000 1.150 209 P CA 1.481 64.582 63.100 0.002 0.000 0.837 209 P CB -0.058 31.611 31.700 -0.051 0.000 0.786 210 R N -0.967 119.536 120.500 0.005 0.000 2.092 210 R HA 0.004 4.343 4.340 -0.001 0.000 0.231 210 R C 2.313 178.679 176.300 0.110 0.000 1.119 210 R CA 0.938 57.058 56.100 0.034 0.000 0.970 210 R CB -0.911 29.399 30.300 0.017 0.000 0.864 210 R HN 0.233 nan 8.270 nan 0.000 0.440 211 L N 0.487 121.807 121.223 0.162 0.000 2.056 211 L HA -0.170 4.170 4.340 -0.001 0.000 0.207 211 L C 2.632 179.559 176.870 0.096 0.000 1.078 211 L CA 1.396 56.331 54.840 0.159 0.000 0.749 211 L CB -0.418 41.762 42.059 0.202 0.000 0.901 211 L HN 0.280 nan 8.230 nan 0.000 0.433 212 E N 0.175 120.421 120.200 0.077 0.000 2.051 212 E HA -0.287 4.063 4.350 -0.001 0.000 0.192 212 E C 2.150 178.774 176.600 0.039 0.000 0.991 212 E CA 1.234 57.664 56.400 0.050 0.000 0.799 212 E CB 0.004 29.726 29.700 0.038 0.000 0.748 212 E HN 0.295 nan 8.360 nan 0.000 0.449 213 E N 0.317 120.538 120.200 0.035 0.000 2.153 213 E HA -0.166 4.183 4.350 -0.001 0.000 0.194 213 E C 1.745 178.364 176.600 0.032 0.000 0.988 213 E CA 1.113 57.528 56.400 0.024 0.000 0.811 213 E CB -0.111 29.596 29.700 0.012 0.000 0.746 213 E HN 0.356 nan 8.360 nan 0.000 0.466 214 A N -0.432 122.417 122.820 0.048 0.000 2.168 214 A HA 0.120 4.440 4.320 -0.001 0.000 0.215 214 A C 1.728 179.337 177.584 0.041 0.000 1.152 214 A CA 1.514 53.581 52.037 0.050 0.000 0.716 214 A CB -0.186 18.857 19.000 0.072 0.000 0.794 214 A HN 0.416 nan 8.150 nan 0.000 0.465 215 G N -2.356 106.468 108.800 0.040 0.000 2.205 215 G HA2 -0.131 3.829 3.960 -0.001 0.000 0.180 215 G HA3 -0.131 3.829 3.960 -0.001 0.000 0.180 215 G C 0.115 175.038 174.900 0.039 0.000 1.004 215 G CA -0.103 45.018 45.100 0.035 0.000 0.670 215 G HN 0.647 nan 8.290 nan 0.000 0.496 216 V N 1.378 121.318 119.914 0.044 0.000 2.655 216 V HA 0.280 4.400 4.120 -0.001 0.000 0.300 216 V C 1.517 177.630 176.094 0.031 0.000 1.044 216 V CA 1.361 63.685 62.300 0.039 0.000 1.095 216 V CB 1.682 33.533 31.823 0.046 0.000 0.952 216 V HN 0.519 nan 8.190 nan 0.000 0.485 217 E N 3.589 123.805 120.200 0.026 0.000 2.415 217 E HA 0.163 4.513 4.350 -0.001 0.000 0.197 217 E C -0.188 176.401 176.600 -0.019 0.000 1.007 217 E CA -0.057 56.366 56.400 0.038 0.000 0.890 217 E CB 0.594 30.341 29.700 0.078 0.000 0.891 217 E HN 0.476 nan 8.360 nan 0.000 0.496 218 L N 0.665 121.834 121.223 -0.091 0.000 2.565 218 L HA 0.334 4.673 4.340 -0.001 0.000 0.261 218 L C -1.877 174.888 176.870 -0.175 0.000 0.932 218 L CA -0.708 53.995 54.840 -0.228 0.000 0.878 218 L CB 2.273 44.067 42.059 -0.442 0.000 1.333 218 L HN -0.221 nan 8.230 nan 0.000 0.409 219 V N 3.885 123.701 119.914 -0.164 0.000 2.378 219 V HA 0.485 4.604 4.120 -0.001 0.000 0.288 219 V C -0.196 175.804 176.094 -0.155 0.000 1.016 219 V CA -0.566 61.664 62.300 -0.117 0.000 0.840 219 V CB 1.502 33.305 31.823 -0.032 0.000 0.994 219 V HN 0.791 nan 8.190 nan 0.000 0.431 220 E N 3.417 123.516 120.200 -0.169 0.000 2.197 220 E HA 0.333 4.683 4.350 -0.001 0.000 0.281 220 E C -0.010 176.513 176.600 -0.128 0.000 0.995 220 E CA -0.739 55.565 56.400 -0.160 0.000 0.808 220 E CB 0.843 30.448 29.700 -0.159 0.000 1.093 220 E HN 0.622 nan 8.360 nan 0.000 0.394 221 Q N 3.763 123.502 119.800 -0.101 0.000 2.413 221 Q HA -0.172 4.167 4.340 -0.001 0.000 0.364 221 Q C -1.913 174.024 176.000 -0.106 0.000 1.359 221 Q CA 0.670 56.420 55.803 -0.088 0.000 1.097 221 Q CB -0.232 28.460 28.738 -0.076 0.000 1.286 221 Q HN 0.494 nan 8.270 nan 0.000 0.358 222 P HA -0.110 nan 4.420 nan 0.000 0.220 222 P C 0.442 177.747 177.300 0.008 0.000 1.148 222 P CA 1.596 64.660 63.100 -0.060 0.000 0.803 222 P CB 0.089 31.842 31.700 0.088 0.000 0.782 223 V N -6.156 113.773 119.914 0.025 0.000 3.158 223 V HA 0.663 4.783 4.120 -0.001 0.000 0.315 223 V C -2.982 173.117 176.094 0.008 0.000 1.148 223 V CA -3.401 58.929 62.300 0.050 0.000 1.042 223 V CB 0.741 32.612 31.823 0.081 0.000 1.101 223 V HN -0.316 nan 8.190 nan 0.000 0.448 224 P HA 0.104 nan 4.420 nan 0.000 0.265 224 P C 0.911 178.216 177.300 0.008 0.000 1.187 224 P CA 0.131 63.225 63.100 -0.009 0.000 0.766 224 P CB 0.334 32.035 31.700 0.001 0.000 0.820 225 R N 3.134 123.618 120.500 -0.026 0.000 2.139 225 R HA -0.190 4.150 4.340 -0.001 0.000 0.243 225 R C 1.429 177.824 176.300 0.158 0.000 1.145 225 R CA 2.146 58.254 56.100 0.014 0.000 0.976 225 R CB -1.428 28.825 30.300 -0.079 0.000 0.866 225 R HN 0.412 nan 8.270 nan 0.000 0.449 226 A N 1.255 124.123 122.820 0.079 0.000 2.169 226 A HA -0.017 4.302 4.320 -0.001 0.000 0.212 226 A C 0.990 178.628 177.584 0.090 0.000 1.153 226 A CA 0.150 52.206 52.037 0.032 0.000 0.756 226 A CB -0.224 18.737 19.000 -0.065 0.000 0.813 226 A HN 0.282 nan 8.150 nan 0.000 0.471 227 N N 0.608 119.406 118.700 0.163 0.000 3.050 227 N HA 0.134 4.874 4.740 -0.001 0.000 0.289 227 N C 0.017 175.699 175.510 0.287 0.000 1.209 227 N CA -0.345 52.801 53.050 0.161 0.000 1.154 227 N CB -0.504 38.040 38.487 0.095 0.000 1.444 227 N HN 0.212 nan 8.380 nan 0.000 0.529 228 F N 0.154 120.098 119.950 -0.009 0.000 2.216 228 F HA 0.038 4.565 4.527 -0.001 0.000 0.300 228 F C 2.360 178.163 175.800 0.005 0.000 1.085 228 F CA 0.790 58.788 58.000 -0.004 0.000 1.326 228 F CB -0.927 38.069 39.000 -0.005 0.000 1.027 228 F HN 0.373 nan 8.300 nan 0.000 0.497 229 G N -0.530 108.392 108.800 0.203 0.000 2.418 229 G HA2 -0.156 3.804 3.960 -0.001 0.000 0.217 229 G HA3 -0.156 3.804 3.960 -0.001 0.000 0.217 229 G C 1.936 176.886 174.900 0.084 0.000 1.158 229 G CA 0.916 46.085 45.100 0.114 0.000 0.771 229 G HN 0.443 nan 8.290 nan 0.000 0.545 230 A N 0.570 123.441 122.820 0.085 0.000 1.898 230 A HA 0.114 4.434 4.320 -0.001 0.000 0.216 230 A C 2.444 180.062 177.584 0.058 0.000 1.181 230 A CA 1.211 53.288 52.037 0.068 0.000 0.620 230 A CB -0.436 18.608 19.000 0.073 0.000 0.819 230 A HN 0.345 nan 8.150 nan 0.000 0.442 231 L N -0.989 120.264 121.223 0.051 0.000 2.012 231 L HA -0.235 4.105 4.340 -0.001 0.000 0.210 231 L C 2.855 179.730 176.870 0.009 0.000 1.073 231 L CA 1.986 56.832 54.840 0.010 0.000 0.748 231 L CB -0.495 41.532 42.059 -0.053 0.000 0.891 231 L HN 0.481 nan 8.230 nan 0.000 0.431 232 R N 0.270 120.783 120.500 0.022 0.000 2.083 232 R HA -0.177 4.163 4.340 -0.001 0.000 0.237 232 R C 2.477 178.801 176.300 0.040 0.000 1.137 232 R CA 1.546 57.665 56.100 0.031 0.000 0.951 232 R CB -0.098 30.230 30.300 0.047 0.000 0.851 232 R HN 0.292 nan 8.270 nan 0.000 0.434 233 R N 0.153 120.677 120.500 0.040 0.000 2.081 233 R HA -0.092 4.248 4.340 -0.001 0.000 0.235 233 R C 2.437 178.757 176.300 0.033 0.000 1.131 233 R CA 1.423 57.544 56.100 0.035 0.000 0.960 233 R CB -0.320 30.000 30.300 0.033 0.000 0.856 233 R HN 0.275 nan 8.270 nan 0.000 0.436 234 L N -0.247 120.998 121.223 0.038 0.000 2.056 234 L HA -0.155 4.185 4.340 -0.001 0.000 0.207 234 L C 2.340 179.231 176.870 0.035 0.000 1.078 234 L CA 1.331 56.195 54.840 0.040 0.000 0.749 234 L CB -0.549 41.542 42.059 0.054 0.000 0.901 234 L HN 0.204 nan 8.230 nan 0.000 0.433 235 T N -0.675 113.899 114.554 0.033 0.000 2.746 235 T HA -0.177 4.172 4.350 -0.001 0.000 0.267 235 T C 1.713 176.446 174.700 0.055 0.000 1.039 235 T CA 1.365 63.490 62.100 0.043 0.000 1.142 235 T CB -0.142 68.753 68.868 0.044 0.000 0.866 235 T HN 0.405 nan 8.240 nan 0.000 0.444 236 E N 0.714 120.943 120.200 0.049 0.000 2.106 236 E HA -0.093 4.257 4.350 -0.001 0.000 0.192 236 E C 2.332 178.943 176.600 0.017 0.000 0.984 236 E CA 0.700 57.119 56.400 0.032 0.000 0.806 236 E CB 0.015 29.730 29.700 0.026 0.000 0.750 236 E HN 0.338 nan 8.360 nan 0.000 0.458 237 Q N 0.094 119.905 119.800 0.017 0.000 2.424 237 Q HA 0.128 4.468 4.340 -0.001 0.000 0.204 237 Q C 0.051 176.056 176.000 0.008 0.000 0.933 237 Q CA 0.323 56.132 55.803 0.009 0.000 0.929 237 Q CB 0.392 29.134 28.738 0.006 0.000 1.037 237 Q HN 0.200 nan 8.270 nan 0.000 0.511 238 N N -0.721 117.989 118.700 0.017 0.000 2.314 238 N HA 0.270 5.010 4.740 -0.001 0.000 0.304 238 N C 0.575 176.096 175.510 0.018 0.000 1.073 238 N CA 0.028 53.088 53.050 0.017 0.000 0.822 238 N CB 1.876 40.379 38.487 0.027 0.000 1.280 238 N HN 0.018 nan 8.380 nan 0.000 0.489 239 G N 0.617 109.426 108.800 0.015 0.000 2.396 239 G HA2 -0.109 3.850 3.960 -0.001 0.000 0.214 239 G HA3 -0.109 3.850 3.960 -0.001 0.000 0.214 239 G C 0.628 175.542 174.900 0.024 0.000 1.166 239 G CA 0.304 45.414 45.100 0.017 0.000 0.793 239 G HN 0.420 nan 8.290 nan 0.000 0.533 240 V N 1.889 121.816 119.914 0.023 0.000 2.694 240 V HA 0.466 4.586 4.120 -0.001 0.000 0.306 240 V C 0.850 176.945 176.094 0.003 0.000 1.054 240 V CA -0.405 61.906 62.300 0.019 0.000 1.161 240 V CB 0.354 32.189 31.823 0.020 0.000 0.916 240 V HN 0.547 nan 8.190 nan 0.000 0.490 241 A N 8.209 131.021 122.820 -0.014 0.000 2.511 241 A HA 0.462 4.782 4.320 -0.001 0.000 0.242 241 A C -0.179 177.329 177.584 -0.127 0.000 1.069 241 A CA -0.203 51.798 52.037 -0.059 0.000 0.763 241 A CB -0.078 18.869 19.000 -0.089 0.000 1.001 241 A HN 0.715 nan 8.150 nan 0.000 0.498 242 I N 2.744 123.248 120.570 -0.111 0.000 2.354 242 I HA 0.320 4.489 4.170 -0.001 0.000 0.292 242 I C -0.357 175.660 176.117 -0.168 0.000 0.989 242 I CA -0.564 60.663 61.300 -0.120 0.000 1.188 242 I CB 1.109 39.069 38.000 -0.067 0.000 1.342 242 I HN 0.597 nan 8.210 nan 0.000 0.457 243 L N 6.446 127.551 121.223 -0.196 0.000 2.296 243 L HA 0.766 5.106 4.340 -0.001 0.000 0.286 243 L C 0.034 176.842 176.870 -0.104 0.000 1.023 243 L CA -0.191 54.532 54.840 -0.194 0.000 0.812 243 L CB 1.417 43.269 42.059 -0.344 0.000 1.223 243 L HN 0.690 nan 8.230 nan 0.000 0.421 244 A N 3.471 126.275 122.820 -0.027 0.000 2.331 244 A HA 0.515 4.835 4.320 -0.001 0.000 0.283 244 A C -0.145 177.445 177.584 0.009 0.000 1.142 244 A CA -0.188 51.829 52.037 -0.033 0.000 0.812 244 A CB 0.606 19.578 19.000 -0.047 0.000 1.074 244 A HN 0.871 nan 8.150 nan 0.000 0.497 245 D N 0.768 121.176 120.400 0.013 0.000 3.054 245 D HA 0.031 4.671 4.640 -0.001 0.000 0.209 245 D C 1.248 177.618 176.300 0.116 0.000 1.527 245 D CA 0.433 54.510 54.000 0.129 0.000 1.427 245 D CB -0.211 40.705 40.800 0.192 0.000 1.059 245 D HN 0.408 nan 8.370 nan 0.000 0.243 246 E N 0.172 120.361 120.200 -0.019 0.000 2.265 246 E HA -0.001 4.349 4.350 -0.001 0.000 0.196 246 E C 1.929 178.427 176.600 -0.170 0.000 0.996 246 E CA 0.785 57.012 56.400 -0.288 0.000 0.832 246 E CB -0.092 29.323 29.700 -0.475 0.000 0.756 246 E HN 0.075 nan 8.360 nan 0.000 0.491 247 S N -0.088 115.556 115.700 -0.093 0.000 2.474 247 S HA 0.015 4.484 4.470 -0.001 0.000 0.235 247 S C 0.609 175.185 174.600 -0.040 0.000 0.997 247 S CA 0.334 58.514 58.200 -0.032 0.000 0.949 247 S CB 0.020 63.103 63.200 -0.194 0.000 0.766 247 S HN 0.141 nan 8.310 nan 0.000 0.517 248 L N 1.147 122.315 121.223 -0.091 0.000 2.307 248 L HA 0.386 4.726 4.340 -0.001 0.000 0.282 248 L C 0.835 177.704 176.870 -0.002 0.000 1.051 248 L CA -0.263 54.509 54.840 -0.113 0.000 0.804 248 L CB 1.680 43.618 42.059 -0.203 0.000 1.197 248 L HN 0.228 nan 8.230 nan 0.000 0.431 249 S N -0.573 115.128 115.700 0.002 0.000 5.830 249 S HA 0.119 4.589 4.470 -0.001 0.000 0.119 249 S C 0.295 174.916 174.600 0.034 0.000 1.116 249 S CA 0.158 58.386 58.200 0.046 0.000 1.371 249 S CB -0.051 63.174 63.200 0.042 0.000 2.079 249 S HN 0.537 nan 8.310 nan 0.000 0.649 250 S N 2.015 117.734 115.700 0.032 0.000 2.624 250 S HA 0.556 5.025 4.470 -0.001 0.000 0.263 250 S C 1.006 175.627 174.600 0.035 0.000 1.287 250 S CA -0.289 57.931 58.200 0.034 0.000 0.990 250 S CB 0.800 64.021 63.200 0.036 0.000 0.950 250 S HN 0.639 nan 8.310 nan 0.000 0.561 251 L N 1.470 122.720 121.223 0.045 0.000 2.131 251 L HA 0.005 4.344 4.340 -0.001 0.000 0.210 251 L C 2.610 179.540 176.870 0.100 0.000 1.092 251 L CA 2.148 57.027 54.840 0.064 0.000 0.759 251 L CB -1.268 40.826 42.059 0.058 0.000 0.903 251 L HN 0.941 nan 8.230 nan 0.000 0.435 252 S N -1.063 114.691 115.700 0.089 0.000 2.368 252 S HA -0.195 4.275 4.470 -0.001 0.000 0.225 252 S C 2.272 176.982 174.600 0.182 0.000 1.030 252 S CA 1.646 59.925 58.200 0.131 0.000 0.999 252 S CB -0.513 62.737 63.200 0.082 0.000 0.844 252 S HN 0.806 nan 8.310 nan 0.000 0.459 253 S N 1.465 117.244 115.700 0.131 0.000 2.382 253 S HA 0.058 4.527 4.470 -0.001 0.000 0.228 253 S C 2.078 176.727 174.600 0.081 0.000 1.027 253 S CA 1.093 59.397 58.200 0.172 0.000 0.991 253 S CB -0.874 62.413 63.200 0.144 0.000 0.823 253 S HN 0.660 nan 8.310 nan 0.000 0.469 254 A N 1.229 124.041 122.820 -0.013 0.000 1.877 254 A HA 0.068 4.388 4.320 -0.001 0.000 0.216 254 A C 1.981 179.670 177.584 0.176 0.000 1.186 254 A CA 1.451 53.407 52.037 -0.135 0.000 0.620 254 A CB -1.146 17.813 19.000 -0.069 0.000 0.822 254 A HN 0.574 nan 8.150 nan 0.000 0.443 255 F N 0.759 120.775 119.950 0.109 0.000 2.134 255 F HA -0.118 4.409 4.527 -0.001 0.000 0.299 255 F C 2.185 178.073 175.800 0.146 0.000 1.097 255 F CA 2.056 60.137 58.000 0.135 0.000 1.264 255 F CB -0.178 38.880 39.000 0.097 0.000 1.001 255 F HN 0.320 nan 8.300 nan 0.000 0.479 256 E N 0.623 120.940 120.200 0.195 0.000 2.051 256 E HA -0.192 4.158 4.350 -0.001 0.000 0.192 256 E C 2.146 178.814 176.600 0.114 0.000 0.991 256 E CA 1.812 58.318 56.400 0.176 0.000 0.799 256 E CB -0.597 29.308 29.700 0.342 0.000 0.748 256 E HN 0.520 nan 8.360 nan 0.000 0.449 257 L N -0.391 120.878 121.223 0.076 0.000 2.093 257 L HA -0.075 4.265 4.340 -0.001 0.000 0.208 257 L C 2.428 179.310 176.870 0.020 0.000 1.085 257 L CA 1.042 55.854 54.840 -0.047 0.000 0.755 257 L CB -0.451 41.528 42.059 -0.134 0.000 0.904 257 L HN 0.193 nan 8.230 nan 0.000 0.435 258 A N -0.079 122.781 122.820 0.065 0.000 1.929 258 A HA -0.208 4.112 4.320 -0.001 0.000 0.216 258 A C 2.375 179.857 177.584 -0.170 0.000 1.176 258 A CA 1.304 53.310 52.037 -0.052 0.000 0.628 258 A CB -0.519 18.474 19.000 -0.011 0.000 0.816 258 A HN 0.320 nan 8.150 nan 0.000 0.444 259 R N -0.100 120.206 120.500 -0.324 0.000 2.159 259 R HA -0.212 4.128 4.340 -0.001 0.000 0.249 259 R C 0.032 176.266 176.300 -0.110 0.000 1.136 259 R CA 2.190 58.100 56.100 -0.317 0.000 0.951 259 R CB -0.209 29.913 30.300 -0.298 0.000 0.876 259 R HN 0.432 nan 8.270 nan 0.000 0.440 260 D N -1.221 119.154 120.400 -0.042 0.000 2.593 260 D HA 0.025 4.664 4.640 -0.001 0.000 0.241 260 D C -0.704 175.645 176.300 0.082 0.000 1.257 260 D CA -0.117 53.894 54.000 0.019 0.000 0.828 260 D CB 0.041 40.857 40.800 0.026 0.000 1.049 260 D HN 0.364 nan 8.370 nan 0.000 0.490 261 H N 0.881 119.913 119.070 -0.063 0.000 2.592 261 H HA -0.255 4.301 4.556 -0.001 0.000 0.323 261 H C 0.888 176.186 175.328 -0.049 0.000 1.117 261 H CA 0.601 56.609 56.048 -0.067 0.000 1.120 261 H CB -0.842 28.882 29.762 -0.064 0.000 1.561 261 H HN 0.288 nan 8.280 nan 0.000 0.409 262 A N 1.299 124.066 122.820 -0.088 0.000 2.067 262 A HA 0.184 4.504 4.320 -0.001 0.000 0.219 262 A C 1.260 178.765 177.584 -0.132 0.000 1.158 262 A CA 1.455 53.445 52.037 -0.079 0.000 0.661 262 A CB 0.265 19.198 19.000 -0.112 0.000 0.801 262 A HN 0.588 nan 8.150 nan 0.000 0.452 263 V N -5.576 114.188 119.914 -0.250 0.000 3.181 263 V HA 0.491 4.610 4.120 -0.001 0.000 0.308 263 V C -0.390 175.413 176.094 -0.485 0.000 1.214 263 V CA -0.542 61.613 62.300 -0.241 0.000 1.053 263 V CB 1.511 33.260 31.823 -0.124 0.000 1.069 263 V HN 0.103 nan 8.190 nan 0.000 0.441 264 D N 0.819 121.048 120.400 -0.285 0.000 2.346 264 D HA 0.475 5.114 4.640 -0.001 0.000 0.206 264 D C 0.586 176.758 176.300 -0.214 0.000 1.001 264 D CA 1.510 55.377 54.000 -0.222 0.000 0.871 264 D CB 1.446 42.238 40.800 -0.013 0.000 0.943 264 D HN 0.991 nan 8.370 nan 0.000 0.518 265 A N 0.258 122.953 122.820 -0.207 0.000 2.572 265 A HA 0.552 4.872 4.320 -0.001 0.000 0.295 265 A C -1.667 175.943 177.584 0.043 0.000 1.072 265 A CA -0.586 51.367 52.037 -0.140 0.000 0.691 265 A CB 1.451 20.389 19.000 -0.103 0.000 1.291 265 A HN -0.123 nan 8.150 nan 0.000 0.404 266 F N 0.867 120.799 119.950 -0.030 0.000 2.458 266 F HA 0.603 5.129 4.527 -0.000 0.000 0.336 266 F C 0.938 176.777 175.800 0.065 0.000 1.114 266 F CA -1.285 56.710 58.000 -0.008 0.000 0.987 266 F CB 2.207 41.211 39.000 0.006 0.000 1.130 266 F HN 0.454 nan 8.300 nan 0.000 0.458 267 S N 5.120 120.979 115.700 0.267 0.000 2.411 267 S HA 0.495 4.965 4.470 -0.001 0.000 0.304 267 S C -0.383 174.325 174.600 0.179 0.000 1.098 267 S CA -0.598 57.772 58.200 0.283 0.000 1.068 267 S CB -0.567 62.801 63.200 0.280 0.000 1.032 267 S HN 0.481 nan 8.310 nan 0.000 0.511 268 L N 5.559 126.856 121.223 0.123 0.000 2.367 268 L HA 0.416 4.755 4.340 -0.001 0.000 0.275 268 L C 0.312 177.274 176.870 0.153 0.000 1.129 268 L CA 0.081 54.999 54.840 0.130 0.000 0.839 268 L CB 0.421 42.566 42.059 0.142 0.000 1.133 268 L HN 0.528 nan 8.230 nan 0.000 0.453 269 K N 4.255 124.738 120.400 0.137 0.000 2.637 269 K HA 0.278 4.598 4.320 -0.001 0.000 0.248 269 K C 0.521 177.155 176.600 0.056 0.000 0.971 269 K CA -0.577 55.761 56.287 0.085 0.000 0.858 269 K CB 2.174 34.667 32.500 -0.011 0.000 1.170 269 K HN 0.512 nan 8.250 nan 0.000 0.443 270 L N 0.557 121.801 121.223 0.034 0.000 2.051 270 L HA -0.338 4.001 4.340 -0.001 0.000 0.214 270 L C 2.010 178.876 176.870 -0.006 0.000 1.076 270 L CA 1.631 56.467 54.840 -0.008 0.000 0.758 270 L CB -0.419 41.599 42.059 -0.068 0.000 0.890 270 L HN 0.775 nan 8.230 nan 0.000 0.433 271 C N 0.328 119.616 119.300 -0.021 0.000 2.446 271 C HA -0.105 4.355 4.460 -0.001 0.000 0.277 271 C C 2.579 177.586 174.990 0.027 0.000 1.275 271 C CA 1.053 60.066 59.018 -0.009 0.000 1.727 271 C CB -1.155 26.566 27.740 -0.033 0.000 2.010 271 C HN 0.710 nan 8.230 nan 0.000 0.486 272 N N 0.505 119.226 118.700 0.035 0.000 2.494 272 N HA -0.033 4.706 4.740 -0.001 0.000 0.182 272 N C 1.179 176.761 175.510 0.121 0.000 1.076 272 N CA 0.971 54.107 53.050 0.143 0.000 0.908 272 N CB -0.336 38.329 38.487 0.297 0.000 0.967 272 N HN 0.495 nan 8.380 nan 0.000 0.449 273 M N -1.157 118.489 119.600 0.077 0.000 2.382 273 M HA 0.247 4.727 4.480 -0.001 0.000 0.247 273 M C 0.775 177.104 176.300 0.048 0.000 1.104 273 M CA 0.527 55.865 55.300 0.063 0.000 1.030 273 M CB 0.731 33.367 32.600 0.060 0.000 1.424 273 M HN 0.298 nan 8.290 nan 0.000 0.486 274 G N 0.700 109.525 108.800 0.042 0.000 2.144 274 G HA2 -0.006 3.954 3.960 -0.001 0.000 0.218 274 G HA3 -0.006 3.954 3.960 -0.001 0.000 0.218 274 G C 0.312 175.227 174.900 0.025 0.000 0.988 274 G CA -0.209 44.913 45.100 0.036 0.000 0.659 274 G HN 0.885 nan 8.290 nan 0.000 0.522 275 G N -1.547 107.258 108.800 0.008 0.000 2.343 275 G HA2 0.264 4.223 3.960 -0.001 0.000 0.465 275 G HA3 0.264 4.223 3.960 -0.001 0.000 0.465 275 G C 0.662 175.528 174.900 -0.057 0.000 1.282 275 G CA -0.110 44.977 45.100 -0.021 0.000 0.996 275 G HN 0.756 nan 8.290 nan 0.000 0.521 276 I N 0.909 121.388 120.570 -0.152 0.000 2.133 276 I HA -0.056 4.113 4.170 -0.001 0.000 0.238 276 I C 3.246 179.316 176.117 -0.078 0.000 1.074 276 I CA 2.013 63.183 61.300 -0.216 0.000 1.342 276 I CB -0.632 37.002 38.000 -0.610 0.000 1.053 276 I HN 0.723 nan 8.210 nan 0.000 0.404 277 A N 1.060 123.876 122.820 -0.007 0.000 1.908 277 A HA -0.237 4.083 4.320 -0.001 0.000 0.218 277 A C 2.044 179.658 177.584 0.051 0.000 1.181 277 A CA 2.143 54.218 52.037 0.063 0.000 0.627 277 A CB -0.771 18.294 19.000 0.109 0.000 0.818 277 A HN 0.418 nan 8.150 nan 0.000 0.445 278 N N -0.341 118.386 118.700 0.044 0.000 2.166 278 N HA -0.094 4.645 4.740 -0.001 0.000 0.186 278 N C 1.700 177.244 175.510 0.056 0.000 1.019 278 N CA 1.902 54.981 53.050 0.048 0.000 0.856 278 N CB -0.788 37.724 38.487 0.042 0.000 0.993 278 N HN 0.502 nan 8.380 nan 0.000 0.426 279 T N 1.292 115.876 114.554 0.049 0.000 2.821 279 T HA 0.049 4.399 4.350 -0.001 0.000 0.267 279 T C 2.019 176.777 174.700 0.096 0.000 1.046 279 T CA 0.504 62.650 62.100 0.077 0.000 1.139 279 T CB -0.121 68.791 68.868 0.074 0.000 0.871 279 T HN 0.146 nan 8.240 nan 0.000 0.454 280 L N 0.335 121.603 121.223 0.076 0.000 2.141 280 L HA -0.041 4.299 4.340 -0.001 0.000 0.209 280 L C 2.584 179.509 176.870 0.092 0.000 1.094 280 L CA 1.198 56.089 54.840 0.086 0.000 0.763 280 L CB -0.371 41.729 42.059 0.068 0.000 0.908 280 L HN 0.210 nan 8.230 nan 0.000 0.437 281 K N -0.472 119.980 120.400 0.086 0.000 2.057 281 K HA -0.101 4.218 4.320 -0.001 0.000 0.206 281 K C 2.057 178.729 176.600 0.120 0.000 1.050 281 K CA 0.956 57.298 56.287 0.091 0.000 0.935 281 K CB -0.107 32.438 32.500 0.074 0.000 0.715 281 K HN 0.080 nan 8.250 nan 0.000 0.439 282 V N 1.416 121.405 119.914 0.126 0.000 2.343 282 V HA -0.243 3.877 4.120 -0.001 0.000 0.247 282 V C 2.310 178.543 176.094 0.231 0.000 1.051 282 V CA 2.038 64.439 62.300 0.169 0.000 1.036 282 V CB -0.588 31.309 31.823 0.122 0.000 0.654 282 V HN 0.348 nan 8.190 nan 0.000 0.451 283 A N -0.141 122.789 122.820 0.184 0.000 1.972 283 A HA -0.074 4.245 4.320 -0.001 0.000 0.219 283 A C 2.387 180.051 177.584 0.133 0.000 1.169 283 A CA 1.915 54.052 52.037 0.167 0.000 0.635 283 A CB -0.609 18.474 19.000 0.138 0.000 0.810 283 A HN 0.562 nan 8.150 nan 0.000 0.446 284 A N -0.646 122.249 122.820 0.125 0.000 1.930 284 A HA 0.053 4.372 4.320 -0.001 0.000 0.217 284 A C 2.188 179.845 177.584 0.123 0.000 1.175 284 A CA 1.598 53.698 52.037 0.106 0.000 0.627 284 A CB -0.775 18.282 19.000 0.094 0.000 0.815 284 A HN 0.346 nan 8.150 nan 0.000 0.443 285 V N -0.139 119.878 119.914 0.171 0.000 2.358 285 V HA -0.230 3.890 4.120 -0.001 0.000 0.246 285 V C 3.036 179.225 176.094 0.159 0.000 1.047 285 V CA 1.851 64.281 62.300 0.216 0.000 1.035 285 V CB -1.094 30.916 31.823 0.313 0.000 0.658 285 V HN 0.608 nan 8.190 nan 0.000 0.452 286 A N -0.531 122.373 122.820 0.140 0.000 1.877 286 A HA -0.267 4.053 4.320 -0.001 0.000 0.216 286 A C 2.288 179.839 177.584 -0.056 0.000 1.186 286 A CA 1.960 53.950 52.037 -0.079 0.000 0.620 286 A CB -0.514 18.420 19.000 -0.110 0.000 0.822 286 A HN 0.600 nan 8.150 nan 0.000 0.443 287 E N -0.189 120.019 120.200 0.013 0.000 2.077 287 E HA -0.152 4.197 4.350 -0.001 0.000 0.193 287 E C 2.144 178.757 176.600 0.021 0.000 0.989 287 E CA 1.060 57.468 56.400 0.015 0.000 0.800 287 E CB -0.241 29.481 29.700 0.036 0.000 0.746 287 E HN 0.540 nan 8.360 nan 0.000 0.452 288 A N 0.770 123.617 122.820 0.046 0.000 1.933 288 A HA -0.037 4.283 4.320 -0.001 0.000 0.218 288 A C 2.197 179.806 177.584 0.043 0.000 1.175 288 A CA 1.657 53.728 52.037 0.057 0.000 0.628 288 A CB -0.374 18.683 19.000 0.095 0.000 0.814 288 A HN 0.366 nan 8.150 nan 0.000 0.444 289 A N -1.990 120.843 122.820 0.022 0.000 2.238 289 A HA 0.443 4.763 4.320 -0.001 0.000 0.210 289 A C 1.572 179.156 177.584 0.001 0.000 1.179 289 A CA 1.062 53.100 52.037 0.001 0.000 0.827 289 A CB -0.685 18.294 19.000 -0.033 0.000 0.856 289 A HN 1.903 nan 8.150 nan 0.000 0.488 290 G N -0.452 108.340 108.800 -0.015 0.000 2.248 290 G HA2 -0.183 3.777 3.960 -0.001 0.000 0.252 290 G HA3 -0.183 3.777 3.960 -0.001 0.000 0.252 290 G C -0.173 174.723 174.900 -0.005 0.000 1.085 290 G CA 0.300 45.400 45.100 0.001 0.000 0.845 290 G HN 0.444 nan 8.290 nan 0.000 0.494 291 I N 0.714 121.200 120.570 -0.140 0.000 2.474 291 I HA 0.384 4.554 4.170 -0.001 0.000 0.294 291 I C 0.693 176.671 176.117 -0.231 0.000 1.005 291 I CA -0.868 60.252 61.300 -0.301 0.000 1.113 291 I CB 2.001 39.555 38.000 -0.743 0.000 1.289 291 I HN 0.137 nan 8.210 nan 0.000 0.436 292 S N 2.925 118.542 115.700 -0.139 0.000 2.585 292 S HA 0.260 4.730 4.470 -0.001 0.000 0.273 292 S C -0.071 174.530 174.600 0.002 0.000 1.339 292 S CA -0.528 57.664 58.200 -0.013 0.000 1.028 292 S CB 1.021 64.311 63.200 0.151 0.000 0.906 292 S HN 0.568 nan 8.310 nan 0.000 0.528 293 S N 1.592 117.328 115.700 0.059 0.000 2.462 293 S HA 0.482 4.952 4.470 -0.001 0.000 0.294 293 S C -1.120 173.563 174.600 0.139 0.000 1.144 293 S CA -0.496 57.759 58.200 0.091 0.000 1.088 293 S CB 0.476 63.707 63.200 0.053 0.000 1.009 293 S HN 0.602 nan 8.310 nan 0.000 0.484 294 Y N 1.523 121.803 120.300 -0.034 0.000 2.409 294 Y HA 0.588 5.138 4.550 -0.001 0.000 0.343 294 Y C 0.244 175.973 175.900 -0.285 0.000 0.973 294 Y CA -1.049 57.001 58.100 -0.083 0.000 1.064 294 Y CB 1.181 39.627 38.460 -0.023 0.000 1.207 294 Y HN 0.683 nan 8.280 nan 0.000 0.452 295 G N 3.932 112.153 108.800 -0.964 0.000 2.621 295 G HA2 0.425 4.385 3.960 -0.001 0.000 0.306 295 G HA3 0.425 4.385 3.960 -0.001 0.000 0.306 295 G C 0.221 174.608 174.900 -0.855 0.000 0.893 295 G CA 0.046 44.379 45.100 -1.278 0.000 1.486 295 G HN 0.982 nan 8.290 nan 0.000 0.477 296 G N 0.412 108.955 108.800 -0.428 0.000 2.562 296 G HA2 0.541 4.500 3.960 -0.001 0.000 0.275 296 G HA3 0.541 4.500 3.960 -0.001 0.000 0.275 296 G C -0.317 174.563 174.900 -0.033 0.000 1.196 296 G CA -0.147 44.858 45.100 -0.157 0.000 0.908 296 G HN 0.637 nan 8.290 nan 0.000 0.524 297 T N -0.525 113.996 114.554 -0.055 0.000 2.883 297 T HA 0.490 4.840 4.350 -0.001 0.000 0.301 297 T C -0.001 174.596 174.700 -0.172 0.000 1.158 297 T CA -0.708 61.353 62.100 -0.065 0.000 1.007 297 T CB 1.400 70.252 68.868 -0.026 0.000 1.186 297 T HN 0.206 nan 8.240 nan 0.000 0.499 298 M N 3.754 123.249 119.600 -0.176 0.000 2.876 298 M HA 0.366 4.846 4.480 -0.001 0.000 0.367 298 M C 0.073 176.307 176.300 -0.111 0.000 1.242 298 M CA -0.043 55.097 55.300 -0.267 0.000 0.889 298 M CB -0.737 31.687 32.600 -0.293 0.000 1.353 298 M HN 0.686 nan 8.290 nan 0.000 0.511 299 L N 1.499 122.685 121.223 -0.061 0.000 3.713 299 L HA -0.276 4.063 4.340 -0.001 0.000 0.499 299 L C -0.833 176.111 176.870 0.124 0.000 1.281 299 L CA 0.427 55.276 54.840 0.016 0.000 0.796 299 L CB -1.797 40.255 42.059 -0.011 0.000 1.535 299 L HN 0.399 nan 8.230 nan 0.000 0.851 300 D N -0.748 119.691 120.400 0.065 0.000 2.354 300 D HA 0.469 5.108 4.640 -0.001 0.000 0.247 300 D C 0.716 176.924 176.300 -0.154 0.000 1.138 300 D CA 0.116 54.117 54.000 0.001 0.000 0.958 300 D CB 0.750 41.506 40.800 -0.073 0.000 1.144 300 D HN 0.377 nan 8.370 nan 0.000 0.458 301 S N -0.487 114.894 115.700 -0.532 0.000 2.625 301 S HA 0.107 4.576 4.470 -0.001 0.000 0.262 301 S C 1.186 175.601 174.600 -0.309 0.000 1.223 301 S CA -0.489 57.422 58.200 -0.481 0.000 0.993 301 S CB 0.530 63.288 63.200 -0.738 0.000 1.051 301 S HN 0.414 nan 8.310 nan 0.000 0.562 302 T N 0.652 115.039 114.554 -0.277 0.000 2.833 302 T HA -0.069 4.281 4.350 -0.001 0.000 0.269 302 T C 1.805 176.409 174.700 -0.160 0.000 1.054 302 T CA 1.264 63.237 62.100 -0.211 0.000 1.135 302 T CB -0.533 68.212 68.868 -0.206 0.000 0.869 302 T HN 0.416 nan 8.240 nan 0.000 0.466 303 V N 1.341 121.141 119.914 -0.190 0.000 2.261 303 V HA -0.093 4.027 4.120 -0.001 0.000 0.246 303 V C 2.880 178.896 176.094 -0.129 0.000 1.047 303 V CA 2.096 64.309 62.300 -0.145 0.000 1.015 303 V CB -1.305 30.423 31.823 -0.159 0.000 0.642 303 V HN 0.561 nan 8.190 nan 0.000 0.446 304 G N -0.817 107.881 108.800 -0.171 0.000 2.422 304 G HA2 -0.199 3.761 3.960 -0.001 0.000 0.218 304 G HA3 -0.199 3.761 3.960 -0.001 0.000 0.218 304 G C 1.678 176.516 174.900 -0.104 0.000 1.140 304 G CA 1.413 46.434 45.100 -0.132 0.000 0.775 304 G HN 0.475 nan 8.290 nan 0.000 0.545 305 T N 1.555 116.053 114.554 -0.095 0.000 2.777 305 T HA 0.065 4.415 4.350 -0.001 0.000 0.266 305 T C 2.825 177.500 174.700 -0.041 0.000 1.040 305 T CA 1.337 63.412 62.100 -0.043 0.000 1.141 305 T CB -0.283 68.584 68.868 -0.002 0.000 0.868 305 T HN 0.352 nan 8.240 nan 0.000 0.444 306 A N 1.543 124.343 122.820 -0.032 0.000 1.902 306 A HA 0.164 4.484 4.320 -0.001 0.000 0.217 306 A C 2.656 180.280 177.584 0.067 0.000 1.181 306 A CA 1.806 53.858 52.037 0.024 0.000 0.623 306 A CB -1.148 17.884 19.000 0.052 0.000 0.818 306 A HN 0.494 nan 8.150 nan 0.000 0.443 307 A N -0.008 122.807 122.820 -0.008 0.000 1.883 307 A HA 0.085 4.405 4.320 -0.001 0.000 0.217 307 A C 2.533 180.024 177.584 -0.155 0.000 1.186 307 A CA 2.401 54.407 52.037 -0.051 0.000 0.624 307 A CB -1.125 17.817 19.000 -0.096 0.000 0.822 307 A HN 1.117 nan 8.150 nan 0.000 0.444 308 A N -0.476 122.193 122.820 -0.253 0.000 1.902 308 A HA -0.026 4.294 4.320 -0.001 0.000 0.217 308 A C 2.183 179.316 177.584 -0.752 0.000 1.181 308 A CA 1.475 53.156 52.037 -0.593 0.000 0.623 308 A CB -0.603 18.138 19.000 -0.432 0.000 0.818 308 A HN 0.481 nan 8.150 nan 0.000 0.443 309 L N -1.359 119.669 121.223 -0.326 0.000 2.046 309 L HA -0.209 4.130 4.340 -0.001 0.000 0.208 309 L C 2.652 179.383 176.870 -0.233 0.000 1.077 309 L CA 1.361 56.072 54.840 -0.217 0.000 0.747 309 L CB -0.744 41.225 42.059 -0.150 0.000 0.896 309 L HN 0.489 nan 8.230 nan 0.000 0.432 310 H N -0.895 118.082 119.070 -0.155 0.000 2.387 310 H HA -0.113 4.442 4.556 -0.001 0.000 0.299 310 H C 2.336 177.597 175.328 -0.112 0.000 1.090 310 H CA 1.678 57.666 56.048 -0.101 0.000 1.332 310 H CB 0.114 29.824 29.762 -0.086 0.000 1.386 310 H HN 0.181 nan 8.280 nan 0.000 0.516 311 V N 0.674 120.521 119.914 -0.112 0.000 2.283 311 V HA -0.245 3.874 4.120 -0.001 0.000 0.243 311 V C 2.138 178.244 176.094 0.019 0.000 1.039 311 V CA 1.460 63.697 62.300 -0.106 0.000 1.016 311 V CB -0.736 30.951 31.823 -0.227 0.000 0.650 311 V HN 0.321 nan 8.190 nan 0.000 0.449 312 Y N 0.869 121.165 120.300 -0.008 0.000 2.352 312 Y HA 0.008 4.558 4.550 -0.001 0.000 0.292 312 Y C 2.491 178.378 175.900 -0.021 0.000 1.136 312 Y CA 0.306 58.395 58.100 -0.018 0.000 1.227 312 Y CB -1.487 36.948 38.460 -0.042 0.000 0.991 312 Y HN 0.213 nan 8.280 nan 0.000 0.545 313 A N -0.155 122.722 122.820 0.094 0.000 2.067 313 A HA -0.141 4.178 4.320 -0.001 0.000 0.219 313 A C 2.232 179.845 177.584 0.048 0.000 1.158 313 A CA 1.957 54.017 52.037 0.039 0.000 0.661 313 A CB -1.014 17.971 19.000 -0.025 0.000 0.801 313 A HN 0.490 nan 8.150 nan 0.000 0.452 314 T N -2.559 112.034 114.554 0.066 0.000 3.065 314 T HA 0.373 4.722 4.350 -0.001 0.000 0.252 314 T C 0.545 175.282 174.700 0.063 0.000 1.099 314 T CA -0.264 61.872 62.100 0.060 0.000 1.063 314 T CB -0.477 68.428 68.868 0.062 0.000 0.948 314 T HN 0.217 nan 8.240 nan 0.000 0.506 315 L N 2.755 124.026 121.223 0.079 0.000 2.426 315 L HA 0.267 4.607 4.340 -0.001 0.000 0.271 315 L C -0.743 176.152 176.870 0.042 0.000 1.169 315 L CA -1.935 52.946 54.840 0.069 0.000 0.836 315 L CB 0.528 42.639 42.059 0.086 0.000 1.112 315 L HN -0.009 nan 8.230 nan 0.000 0.465 316 P HA -0.114 nan 4.420 nan 0.000 0.217 316 P C 0.368 177.671 177.300 0.006 0.000 1.150 316 P CA 0.889 63.999 63.100 0.018 0.000 0.832 316 P CB 0.436 32.146 31.700 0.018 0.000 0.787 317 S N -1.029 114.673 115.700 0.004 0.000 2.546 317 S HA 0.541 5.011 4.470 -0.001 0.000 0.272 317 S C -1.307 173.282 174.600 -0.017 0.000 1.140 317 S CA -0.728 57.463 58.200 -0.015 0.000 0.920 317 S CB 0.574 63.759 63.200 -0.025 0.000 1.083 317 S HN -0.069 nan 8.310 nan 0.000 0.476 318 L N 6.451 127.654 121.223 -0.034 0.000 2.488 318 L HA 0.399 4.738 4.340 -0.001 0.000 0.250 318 L C -1.527 175.304 176.870 -0.065 0.000 1.280 318 L CA -1.510 53.312 54.840 -0.031 0.000 0.929 318 L CB 1.773 43.806 42.059 -0.042 0.000 1.200 318 L HN 0.563 nan 8.230 nan 0.000 0.495 319 P HA -0.174 nan 4.420 nan 0.000 0.221 319 P C 0.501 177.468 177.300 -0.555 0.000 1.145 319 P CA 1.426 64.304 63.100 -0.370 0.000 0.795 319 P CB 0.114 31.520 31.700 -0.490 0.000 0.775 320 Y N -1.229 119.107 120.300 0.060 0.000 2.641 320 Y HA 0.401 4.951 4.550 -0.001 0.000 0.248 320 Y C 1.808 177.801 175.900 0.154 0.000 1.170 320 Y CA 0.173 58.336 58.100 0.105 0.000 1.201 320 Y CB 0.347 38.872 38.460 0.107 0.000 1.232 320 Y HN 0.058 nan 8.280 nan 0.000 0.537 321 G N 0.870 109.747 108.800 0.129 0.000 2.547 321 G HA2 -0.305 3.655 3.960 -0.001 0.000 0.271 321 G HA3 -0.305 3.655 3.960 -0.001 0.000 0.271 321 G C -0.015 174.829 174.900 -0.092 0.000 1.209 321 G CA -0.168 44.950 45.100 0.030 0.000 0.959 321 G HN 0.802 nan 8.290 nan 0.000 0.563 322 C N -2.071 117.140 119.300 -0.149 0.000 3.318 322 C HA 0.937 5.397 4.460 -0.001 0.000 0.329 322 C C 0.171 175.032 174.990 -0.214 0.000 1.449 322 C CA 0.318 59.111 59.018 -0.375 0.000 1.397 322 C CB 1.254 28.871 27.740 -0.205 0.000 1.810 322 C HN 1.488 nan 8.230 nan 0.000 0.449 323 E N 0.354 120.417 120.200 -0.228 0.000 3.428 323 E HA 0.309 4.659 4.350 -0.001 0.000 0.191 323 E C -0.770 175.835 176.600 0.008 0.000 0.980 323 E CA -0.319 56.049 56.400 -0.054 0.000 1.305 323 E CB -0.004 29.687 29.700 -0.015 0.000 1.105 323 E HN 0.630 nan 8.360 nan 0.000 0.455 324 L N 2.723 123.984 121.223 0.063 0.000 2.511 324 L HA 0.222 4.562 4.340 -0.001 0.000 0.239 324 L C 1.173 178.218 176.870 0.291 0.000 1.400 324 L CA 0.051 54.979 54.840 0.147 0.000 1.226 324 L CB -0.537 41.620 42.059 0.164 0.000 1.475 324 L HN 0.516 nan 8.230 nan 0.000 0.428 325 I N -3.767 116.960 120.570 0.260 0.000 3.883 325 I HA 0.230 4.399 4.170 -0.001 0.000 0.326 325 I C 1.963 178.371 176.117 0.485 0.000 1.283 325 I CA 0.184 61.765 61.300 0.467 0.000 1.161 325 I CB -0.121 38.025 38.000 0.243 0.000 1.012 325 I HN 0.302 nan 8.210 nan 0.000 0.421 326 G N 3.107 112.061 108.800 0.258 0.000 2.574 326 G HA2 -0.217 3.743 3.960 -0.001 0.000 0.220 326 G HA3 -0.217 3.743 3.960 -0.001 0.000 0.220 326 G C -0.434 174.526 174.900 0.100 0.000 1.173 326 G CA 1.353 46.539 45.100 0.143 0.000 0.772 326 G HN 0.389 nan 8.290 nan 0.000 0.585 327 P HA -0.103 nan 4.420 nan 0.000 0.220 327 P C 1.186 178.228 177.300 -0.430 0.000 1.144 327 P CA 1.066 63.916 63.100 -0.415 0.000 0.800 327 P CB -0.030 31.133 31.700 -0.896 0.000 0.772 328 W N -1.989 119.401 121.300 0.150 0.000 3.077 328 W HA 0.143 4.803 4.660 -0.000 0.000 0.266 328 W C 1.322 177.986 176.519 0.242 0.000 1.300 328 W CA 0.228 57.701 57.345 0.213 0.000 1.586 328 W CB -0.181 29.476 29.460 0.329 0.000 1.103 328 W HN -0.198 nan 8.180 nan 0.000 0.652 329 V N 0.366 120.483 119.914 0.339 0.000 2.878 329 V HA -0.062 4.058 4.120 -0.001 0.000 0.250 329 V C 0.908 177.084 176.094 0.136 0.000 1.075 329 V CA 0.684 63.123 62.300 0.231 0.000 1.096 329 V CB -0.581 31.311 31.823 0.117 0.000 0.724 329 V HN -0.228 nan 8.190 nan 0.000 0.467 330 L N 0.675 121.948 121.223 0.083 0.000 2.417 330 L HA 0.383 4.722 4.340 -0.001 0.000 0.268 330 L C 1.627 178.506 176.870 0.016 0.000 1.158 330 L CA 1.112 55.968 54.840 0.027 0.000 0.819 330 L CB 0.397 42.446 42.059 -0.017 0.000 1.112 330 L HN 0.119 nan 8.230 nan 0.000 0.458 331 G N -0.086 108.715 108.800 0.002 0.000 2.920 331 G HA2 0.038 3.998 3.960 -0.001 0.000 0.208 331 G HA3 0.038 3.998 3.960 -0.001 0.000 0.208 331 G C 0.115 175.019 174.900 0.006 0.000 1.159 331 G CA 0.260 45.374 45.100 0.023 0.000 0.784 331 G HN 0.584 nan 8.290 nan 0.000 0.535 332 D N -1.216 119.150 120.400 -0.057 0.000 2.665 332 D HA 0.317 4.957 4.640 -0.001 0.000 0.287 332 D C -0.719 175.518 176.300 -0.105 0.000 1.266 332 D CA -0.719 53.256 54.000 -0.042 0.000 0.830 332 D CB 1.299 42.123 40.800 0.040 0.000 1.356 332 D HN 0.219 nan 8.370 nan 0.000 0.437 333 R N 0.446 120.907 120.500 -0.065 0.000 2.664 333 R HA 0.647 4.987 4.340 -0.001 0.000 0.286 333 R C 0.134 176.403 176.300 -0.052 0.000 0.967 333 R CA -0.763 55.276 56.100 -0.102 0.000 0.933 333 R CB 1.387 31.621 30.300 -0.111 0.000 1.146 333 R HN 0.302 nan 8.270 nan 0.000 0.468 334 L N 0.620 121.789 121.223 -0.090 0.000 2.616 334 L HA 0.142 4.482 4.340 -0.001 0.000 0.229 334 L C 0.397 177.220 176.870 -0.078 0.000 1.110 334 L CA 0.078 54.886 54.840 -0.052 0.000 0.884 334 L CB 0.511 42.518 42.059 -0.086 0.000 1.115 334 L HN 0.883 nan 8.230 nan 0.000 0.481 335 T N -4.964 109.532 114.554 -0.098 0.000 2.952 335 T HA 0.274 4.624 4.350 -0.001 0.000 0.286 335 T C 0.633 175.286 174.700 -0.078 0.000 1.024 335 T CA -0.691 61.349 62.100 -0.101 0.000 1.029 335 T CB 1.915 70.720 68.868 -0.105 0.000 1.094 335 T HN -0.026 nan 8.240 nan 0.000 0.515 336 Q N 0.140 119.896 119.800 -0.074 0.000 2.083 336 Q HA -0.023 4.317 4.340 -0.001 0.000 0.198 336 Q C 0.990 176.965 176.000 -0.043 0.000 0.969 336 Q CA 0.861 56.633 55.803 -0.051 0.000 0.838 336 Q CB 0.031 28.743 28.738 -0.044 0.000 0.900 336 Q HN 0.703 nan 8.270 nan 0.000 0.436 337 Q N 0.701 120.474 119.800 -0.046 0.000 2.204 337 Q HA 0.320 4.660 4.340 -0.001 0.000 0.254 337 Q C -0.881 175.086 176.000 -0.056 0.000 0.981 337 Q CA -0.299 55.482 55.803 -0.037 0.000 0.897 337 Q CB 1.199 29.924 28.738 -0.022 0.000 1.273 337 Q HN -0.071 nan 8.270 nan 0.000 0.464 338 D N 0.656 121.029 120.400 -0.044 0.000 2.269 338 D HA 0.422 5.061 4.640 -0.001 0.000 0.244 338 D C -0.331 175.962 176.300 -0.012 0.000 0.992 338 D CA -0.609 53.349 54.000 -0.069 0.000 0.894 338 D CB 1.690 42.458 40.800 -0.054 0.000 1.248 338 D HN 0.228 nan 8.370 nan 0.000 0.468 339 L N 0.986 122.200 121.223 -0.015 0.000 2.418 339 L HA 0.208 4.547 4.340 -0.001 0.000 0.265 339 L C 0.644 177.712 176.870 0.331 0.000 1.143 339 L CA 0.152 55.084 54.840 0.154 0.000 0.809 339 L CB 0.395 42.584 42.059 0.217 0.000 1.124 339 L HN 0.374 nan 8.230 nan 0.000 0.456 340 E N 2.475 122.846 120.200 0.284 0.000 2.171 340 E HA 0.476 4.826 4.350 -0.001 0.000 0.271 340 E C -1.337 175.407 176.600 0.239 0.000 0.916 340 E CA -0.478 56.055 56.400 0.221 0.000 0.774 340 E CB 1.092 30.814 29.700 0.036 0.000 1.128 340 E HN 0.472 nan 8.360 nan 0.000 0.403 341 I N 4.740 125.374 120.570 0.107 0.000 2.389 341 I HA 0.370 4.540 4.170 -0.001 0.000 0.288 341 I C -0.387 175.679 176.117 -0.086 0.000 0.999 341 I CA -0.552 60.707 61.300 -0.068 0.000 1.129 341 I CB 1.481 39.219 38.000 -0.436 0.000 1.288 341 I HN 0.403 nan 8.210 nan 0.000 0.444 342 K N 5.891 126.294 120.400 0.005 0.000 2.525 342 K HA 0.225 4.545 4.320 -0.001 0.000 0.254 342 K C -1.117 175.438 176.600 -0.075 0.000 0.934 342 K CA -0.498 55.743 56.287 -0.076 0.000 0.802 342 K CB 1.482 33.922 32.500 -0.101 0.000 1.295 342 K HN 0.555 nan 8.250 nan 0.000 0.433 343 D N 4.204 124.427 120.400 -0.295 0.000 2.689 343 D HA -0.210 4.430 4.640 -0.001 0.000 0.237 343 D C -0.397 175.732 176.300 -0.286 0.000 1.148 343 D CA 1.712 55.468 54.000 -0.408 0.000 0.656 343 D CB -1.122 39.604 40.800 -0.122 0.000 1.050 343 D HN 0.777 nan 8.370 nan 0.000 0.426 344 F N -2.348 117.515 119.950 -0.144 0.000 2.871 344 F HA -0.309 4.218 4.527 -0.001 0.000 0.326 344 F C 0.850 176.533 175.800 -0.196 0.000 0.675 344 F CA 1.286 59.170 58.000 -0.192 0.000 1.188 344 F CB -1.309 37.615 39.000 -0.127 0.000 1.567 344 F HN 0.140 nan 8.300 nan 0.000 0.325 345 E N -0.218 119.939 120.200 -0.072 0.000 2.343 345 E HA 0.624 4.973 4.350 -0.001 0.000 0.270 345 E C -0.983 175.502 176.600 -0.192 0.000 0.895 345 E CA -1.079 55.233 56.400 -0.145 0.000 0.767 345 E CB 3.254 32.827 29.700 -0.212 0.000 1.248 345 E HN -0.022 nan 8.360 nan 0.000 0.440 346 V N 3.003 122.815 119.914 -0.170 0.000 2.481 346 V HA 0.221 4.340 4.120 -0.001 0.000 0.286 346 V C -0.763 175.247 176.094 -0.140 0.000 1.042 346 V CA -0.237 62.028 62.300 -0.059 0.000 0.928 346 V CB 0.810 32.641 31.823 0.013 0.000 0.986 346 V HN 0.627 nan 8.190 nan 0.000 0.462 347 H N 5.395 124.473 119.070 0.013 0.000 2.463 347 H HA 0.325 4.880 4.556 -0.001 0.000 0.332 347 H C -0.371 174.950 175.328 -0.012 0.000 1.127 347 H CA -0.742 55.305 56.048 -0.002 0.000 1.238 347 H CB 2.042 31.801 29.762 -0.004 0.000 1.478 347 H HN 0.562 nan 8.280 nan 0.000 0.499 348 L N 6.133 127.373 121.223 0.030 0.000 2.477 348 L HA 0.131 4.470 4.340 -0.001 0.000 0.272 348 L C -1.940 174.919 176.870 -0.019 0.000 1.157 348 L CA -1.106 53.686 54.840 -0.080 0.000 0.889 348 L CB 0.243 42.208 42.059 -0.156 0.000 1.158 348 L HN 0.449 nan 8.230 nan 0.000 0.473 349 P HA 0.088 nan 4.420 nan 0.000 0.271 349 P C -0.556 176.779 177.300 0.059 0.000 1.216 349 P CA -0.219 62.904 63.100 0.039 0.000 0.771 349 P CB 0.616 32.350 31.700 0.056 0.000 0.864 350 L N 2.152 123.407 121.223 0.052 0.000 2.464 350 L HA 0.577 4.916 4.340 -0.001 0.000 0.264 350 L C 1.309 178.218 176.870 0.064 0.000 1.199 350 L CA 0.594 55.468 54.840 0.057 0.000 0.818 350 L CB -0.165 41.915 42.059 0.036 0.000 1.102 350 L HN 0.796 nan 8.230 nan 0.000 0.473 351 G N 0.528 109.365 108.800 0.062 0.000 2.479 351 G HA2 -0.055 3.905 3.960 -0.001 0.000 0.686 351 G HA3 -0.055 3.905 3.960 -0.001 0.000 0.686 351 G C -0.644 174.283 174.900 0.045 0.000 1.295 351 G CA -0.353 44.774 45.100 0.046 0.000 0.922 351 G HN 0.850 nan 8.290 nan 0.000 0.582 352 S N -0.042 115.667 115.700 0.016 0.000 2.632 352 S HA 0.832 5.301 4.470 -0.001 0.000 0.267 352 S C 1.562 176.136 174.600 -0.044 0.000 1.276 352 S CA 0.909 59.104 58.200 -0.008 0.000 0.998 352 S CB 1.236 64.431 63.200 -0.010 0.000 0.953 352 S HN 2.899 nan 8.310 nan 0.000 0.547 353 G N 0.964 109.710 108.800 -0.091 0.000 2.574 353 G HA2 -0.271 3.689 3.960 -0.001 0.000 0.286 353 G HA3 -0.271 3.689 3.960 -0.001 0.000 0.286 353 G C 0.509 175.237 174.900 -0.287 0.000 1.212 353 G CA 0.289 45.303 45.100 -0.144 0.000 0.979 353 G HN 0.961 nan 8.290 nan 0.000 0.557 354 L N 1.730 122.833 121.223 -0.200 0.000 2.291 354 L HA 0.287 4.626 4.340 -0.001 0.000 0.214 354 L C 2.609 179.535 176.870 0.094 0.000 1.120 354 L CA 1.470 56.219 54.840 -0.152 0.000 0.799 354 L CB -0.558 41.470 42.059 -0.050 0.000 0.925 354 L HN 2.115 nan 8.230 nan 0.000 0.446 355 G N 0.276 109.101 108.800 0.042 0.000 2.157 355 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.248 355 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.248 355 G C 0.154 175.081 174.900 0.045 0.000 0.979 355 G CA 0.160 45.310 45.100 0.083 0.000 0.650 355 G HN 0.356 nan 8.290 nan 0.000 0.529 356 V N -3.329 116.594 119.914 0.015 0.000 2.925 356 V HA 0.888 5.007 4.120 -0.001 0.000 0.311 356 V C -1.186 174.887 176.094 -0.035 0.000 1.104 356 V CA -1.282 61.010 62.300 -0.014 0.000 0.954 356 V CB 2.458 34.265 31.823 -0.026 0.000 1.022 356 V HN 0.088 nan 8.190 nan 0.000 0.427 357 D N 2.501 122.870 120.400 -0.051 0.000 2.457 357 D HA 0.511 5.150 4.640 -0.001 0.000 0.240 357 D C -0.866 175.362 176.300 -0.121 0.000 1.041 357 D CA -0.452 53.506 54.000 -0.071 0.000 0.861 357 D CB 2.746 43.515 40.800 -0.052 0.000 1.394 357 D HN 0.479 nan 8.370 nan 0.000 0.473 358 L N 1.753 122.867 121.223 -0.182 0.000 2.453 358 L HA 0.043 4.382 4.340 -0.001 0.000 0.272 358 L C 0.463 177.106 176.870 -0.377 0.000 1.182 358 L CA 0.481 55.154 54.840 -0.279 0.000 0.858 358 L CB 0.137 41.981 42.059 -0.357 0.000 1.120 358 L HN 0.285 nan 8.230 nan 0.000 0.474 359 D N 2.926 123.184 120.400 -0.236 0.000 2.428 359 D HA 0.037 4.677 4.640 -0.001 0.000 0.221 359 D C 1.085 177.303 176.300 -0.137 0.000 1.123 359 D CA -0.195 53.713 54.000 -0.153 0.000 0.869 359 D CB 0.430 41.198 40.800 -0.053 0.000 1.032 359 D HN 0.459 nan 8.370 nan 0.000 0.506 360 H N 2.461 121.545 119.070 0.023 0.000 2.457 360 H HA -0.114 4.442 4.556 -0.000 0.000 0.297 360 H C 0.713 176.063 175.328 0.036 0.000 1.092 360 H CA 1.016 57.080 56.048 0.028 0.000 1.309 360 H CB 0.421 30.193 29.762 0.017 0.000 1.382 360 H HN 0.519 nan 8.280 nan 0.000 0.535 361 D N 0.637 121.110 120.400 0.122 0.000 2.144 361 D HA -0.092 4.548 4.640 -0.001 0.000 0.200 361 D C 2.181 178.530 176.300 0.082 0.000 0.978 361 D CA 0.652 54.698 54.000 0.078 0.000 0.833 361 D CB 0.170 40.992 40.800 0.037 0.000 0.961 361 D HN 0.203 nan 8.370 nan 0.000 0.470 362 K N 0.624 121.080 120.400 0.094 0.000 2.025 362 K HA -0.019 4.301 4.320 -0.001 0.000 0.207 362 K C 2.299 179.051 176.600 0.255 0.000 1.049 362 K CA 0.305 56.700 56.287 0.181 0.000 0.933 362 K CB -0.741 31.865 32.500 0.177 0.000 0.714 362 K HN 0.078 nan 8.250 nan 0.000 0.438 363 V N 2.205 122.222 119.914 0.171 0.000 2.287 363 V HA -0.226 3.893 4.120 -0.001 0.000 0.248 363 V C 2.695 178.882 176.094 0.155 0.000 1.053 363 V CA 1.642 64.042 62.300 0.168 0.000 1.027 363 V CB -0.476 31.417 31.823 0.116 0.000 0.646 363 V HN 0.317 nan 8.190 nan 0.000 0.447 364 R N -0.184 120.394 120.500 0.130 0.000 2.083 364 R HA -0.245 4.094 4.340 -0.001 0.000 0.237 364 R C 2.337 178.673 176.300 0.060 0.000 1.137 364 R CA 2.512 58.666 56.100 0.091 0.000 0.951 364 R CB -0.834 29.516 30.300 0.084 0.000 0.851 364 R HN 0.705 nan 8.270 nan 0.000 0.434 365 H N -0.594 118.434 119.070 -0.071 0.000 2.319 365 H HA -0.147 4.409 4.556 -0.001 0.000 0.299 365 H C 1.106 176.269 175.328 -0.275 0.000 1.092 365 H CA 2.319 58.229 56.048 -0.229 0.000 1.302 365 H CB -0.393 29.121 29.762 -0.413 0.000 1.373 365 H HN 0.288 nan 8.280 nan 0.000 0.497 366 Y N -0.009 120.260 120.300 -0.051 0.000 2.490 366 Y HA 0.133 4.683 4.550 -0.000 0.000 0.281 366 Y C 0.722 176.593 175.900 -0.048 0.000 1.174 366 Y CA 0.111 58.153 58.100 -0.096 0.000 1.295 366 Y CB 0.126 38.594 38.460 0.013 0.000 1.062 366 Y HN 0.023 nan 8.280 nan 0.000 0.522 367 T N 2.994 117.591 114.554 0.072 0.000 2.902 367 T HA 0.057 4.407 4.350 -0.001 0.000 0.301 367 T C 0.399 175.112 174.700 0.022 0.000 1.012 367 T CA -0.523 61.613 62.100 0.059 0.000 1.151 367 T CB 0.154 69.050 68.868 0.046 0.000 0.946 367 T HN 0.363 nan 8.240 nan 0.000 0.542 368 R N 2.132 122.651 120.500 0.031 0.000 2.441 368 R HA 0.662 5.002 4.340 -0.001 0.000 0.284 368 R C 0.281 176.586 176.300 0.007 0.000 1.070 368 R CA -0.782 55.326 56.100 0.014 0.000 1.047 368 R CB 0.532 30.843 30.300 0.019 0.000 1.016 368 R HN 0.578 nan 8.270 nan 0.000 0.477 369 A N 0.000 122.819 122.820 -0.001 0.000 2.254 369 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 369 A CA 0.000 52.037 52.037 -0.001 0.000 0.836 369 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 369 A HN 0.000 nan 8.150 nan 0.000 0.486