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 3cme_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQPSRPRKGS LGFGPRKRST SETPRFNSWP SDDGQPGVQG FAGYKAGMTH DATA SEQUENCE VVLVNDEPNS PREGMEETVP VTVIETPPMR AVALRAYEDT PYGQRPLTEV DATA SEQUENCE WTDEFHSELD RTLDVPEDHD PDAAEEQIRD AHEAGDLGDL RLITHTVPDA DATA SEQUENCE VPSVPKKKPD VMETRVGGGS VSDRLDHALD IVEDGGEHAM NDIFRAGEYA DATA SEQUENCE DVAGVTKGKG TQGPVKRWGV QKRKGKHARQ GWRRRIGNLG PWNPSRVRST DATA SEQUENCE VPQQGQTGYH QRTELNKRLI DIGEGDEPTV DGGFVNYGEV DGPYTLVKGS DATA SEQUENCE VPGPDKRLVR FRPAVRPNDQ PRLDPEVRYV SNESNQG 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.298 177.300 -0.004 0.000 1.155 1 P CA 0.000 63.098 63.100 -0.003 0.000 0.800 1 P CB 0.000 31.699 31.700 -0.002 0.000 0.726 2 Q N 0.233 120.031 119.800 -0.004 0.000 2.541 2 Q HA -0.098 4.242 4.340 0.000 0.000 0.257 2 Q C -2.147 173.850 176.000 -0.004 0.000 1.359 2 Q CA 0.590 56.390 55.803 -0.006 0.000 0.725 2 Q CB -1.025 27.708 28.738 -0.008 0.000 0.833 2 Q HN 0.317 nan 8.270 nan 0.000 0.310 3 P HA 0.120 nan 4.420 nan 0.000 0.270 3 P C -0.218 177.081 177.300 -0.002 0.000 1.223 3 P CA -0.052 63.047 63.100 -0.001 0.000 0.785 3 P CB 0.643 32.343 31.700 0.001 0.000 0.923 4 S N 1.650 117.349 115.700 -0.000 0.000 2.603 4 S HA 0.439 4.909 4.470 0.000 0.000 0.268 4 S C 0.134 174.735 174.600 0.001 0.000 1.317 4 S CA -0.308 57.892 58.200 -0.000 0.000 1.012 4 S CB 0.291 63.491 63.200 0.001 0.000 0.926 4 S HN 0.473 nan 8.310 nan 0.000 0.539 5 R N 1.831 122.332 120.500 0.001 0.000 2.725 5 R HA 0.245 4.585 4.340 0.000 0.000 0.276 5 R C -3.343 172.961 176.300 0.006 0.000 1.189 5 R CA -1.138 54.965 56.100 0.004 0.000 1.083 5 R CB 0.483 30.785 30.300 0.003 0.000 1.262 5 R HN 0.460 nan 8.270 nan 0.000 0.415 6 P HA 0.072 nan 4.420 nan 0.000 0.265 6 P C -0.666 176.645 177.300 0.019 0.000 1.187 6 P CA -0.177 62.932 63.100 0.016 0.000 0.766 6 P CB 0.453 32.166 31.700 0.023 0.000 0.820 7 R N 1.656 122.166 120.500 0.016 0.000 2.861 7 R HA 0.215 4.555 4.340 0.000 0.000 0.268 7 R C -0.107 176.219 176.300 0.043 0.000 1.027 7 R CA -0.015 56.092 56.100 0.012 0.000 1.163 7 R CB -0.160 30.135 30.300 -0.009 0.000 1.060 7 R HN 0.165 nan 8.270 nan 0.000 0.483 8 K N 1.454 121.884 120.400 0.049 0.000 2.312 8 K HA 0.368 4.688 4.320 0.000 0.000 0.287 8 K C 0.449 177.196 176.600 0.245 0.000 1.062 8 K CA 0.666 57.025 56.287 0.120 0.000 0.934 8 K CB 0.595 33.168 32.500 0.122 0.000 1.027 8 K HN 0.930 nan 8.250 nan 0.000 0.478 9 G N 1.574 110.518 108.800 0.241 0.000 2.787 9 G HA2 -0.235 3.725 3.960 0.000 0.000 0.685 9 G HA3 -0.235 3.725 3.960 0.000 0.000 0.685 9 G C -0.455 174.629 174.900 0.307 0.000 1.437 9 G CA -0.382 44.907 45.100 0.316 0.000 0.872 9 G HN 0.559 nan 8.290 nan 0.000 0.566 10 S N -0.938 114.931 115.700 0.283 0.000 2.562 10 S HA 0.531 5.001 4.470 0.000 0.000 0.275 10 S C 1.023 175.854 174.600 0.385 0.000 1.281 10 S CA -0.537 57.846 58.200 0.304 0.000 1.045 10 S CB 1.096 64.536 63.200 0.399 0.000 0.962 10 S HN 1.063 nan 8.310 nan 0.000 0.503 11 L N 4.932 126.307 121.223 0.253 0.000 2.653 11 L HA 0.400 4.740 4.340 0.000 0.000 0.231 11 L C 1.838 178.787 176.870 0.131 0.000 1.153 11 L CA 0.639 55.602 54.840 0.205 0.000 0.933 11 L CB -0.227 41.889 42.059 0.095 0.000 1.175 11 L HN 0.914 nan 8.230 nan 0.000 0.473 12 G N -2.164 106.702 108.800 0.110 0.000 2.986 12 G HA2 -0.063 3.898 3.960 0.000 0.000 0.213 12 G HA3 -0.063 3.898 3.960 0.000 0.000 0.213 12 G C 0.642 175.364 174.900 -0.297 0.000 1.156 12 G CA 0.004 45.030 45.100 -0.124 0.000 0.763 12 G HN 0.273 nan 8.290 nan 0.000 0.547 13 F N 1.527 121.465 119.950 -0.019 0.000 2.837 13 F HA 0.458 4.985 4.527 0.000 0.000 0.298 13 F C 1.285 177.033 175.800 -0.087 0.000 1.161 13 F CA -1.007 56.945 58.000 -0.079 0.000 1.353 13 F CB 0.786 39.697 39.000 -0.148 0.000 0.951 13 F HN 0.075 nan 8.300 nan 0.000 0.508 14 G N 0.410 109.271 108.800 0.101 0.000 2.552 14 G HA2 0.607 4.567 3.960 0.000 0.000 0.324 14 G HA3 0.607 4.567 3.960 0.000 0.000 0.324 14 G C -2.180 172.757 174.900 0.061 0.000 1.217 14 G CA -1.206 43.952 45.100 0.097 0.000 0.989 14 G HN -0.041 nan 8.290 nan 0.000 0.490 15 P HA 0.329 nan 4.420 nan 0.000 0.272 15 P C -0.646 176.708 177.300 0.089 0.000 1.240 15 P CA -0.586 62.578 63.100 0.106 0.000 0.791 15 P CB 1.129 32.887 31.700 0.097 0.000 0.978 16 R N 0.697 121.260 120.500 0.104 0.000 4.138 16 R HA 0.123 4.463 4.340 0.000 0.000 0.206 16 R C 0.724 177.167 176.300 0.238 0.000 1.667 16 R CA -0.062 56.042 56.100 0.006 0.000 1.481 16 R CB -0.597 29.656 30.300 -0.078 0.000 1.388 16 R HN 0.455 nan 8.270 nan 0.000 0.776 17 K N -0.417 120.136 120.400 0.254 0.000 2.245 17 K HA 0.467 4.787 4.320 0.000 0.000 0.234 17 K C -0.435 176.311 176.600 0.244 0.000 1.021 17 K CA -0.938 55.484 56.287 0.225 0.000 0.898 17 K CB 1.361 33.947 32.500 0.143 0.000 1.163 17 K HN 0.003 nan 8.250 nan 0.000 0.459 18 R N 0.551 121.132 120.500 0.136 0.000 2.594 18 R HA 0.080 4.420 4.340 0.000 0.000 0.272 18 R C -0.027 176.387 176.300 0.190 0.000 1.074 18 R CA -0.298 55.893 56.100 0.152 0.000 1.105 18 R CB 1.059 31.412 30.300 0.087 0.000 1.008 18 R HN 0.585 nan 8.270 nan 0.000 0.472 19 S N 0.400 116.240 115.700 0.234 0.000 2.548 19 S HA 0.031 4.501 4.470 0.000 0.000 0.277 19 S C 1.043 175.722 174.600 0.132 0.000 1.315 19 S CA -0.537 57.716 58.200 0.088 0.000 1.050 19 S CB 1.132 64.247 63.200 -0.141 0.000 0.918 19 S HN 0.584 nan 8.310 nan 0.000 0.497 20 T N 3.437 118.034 114.554 0.071 0.000 2.701 20 T HA 0.006 4.356 4.350 0.000 0.000 0.263 20 T C 0.531 175.266 174.700 0.059 0.000 1.040 20 T CA 1.026 63.166 62.100 0.068 0.000 1.147 20 T CB -0.072 68.824 68.868 0.046 0.000 0.865 20 T HN 0.529 nan 8.240 nan 0.000 0.426 21 S N 0.922 116.631 115.700 0.015 0.000 2.433 21 S HA 0.261 4.731 4.470 0.000 0.000 0.310 21 S C 0.834 175.394 174.600 -0.066 0.000 1.097 21 S CA -0.589 57.609 58.200 -0.003 0.000 1.103 21 S CB 2.076 65.270 63.200 -0.011 0.000 0.992 21 S HN 0.421 nan 8.310 nan 0.000 0.469 22 E N 2.576 122.751 120.200 -0.042 0.000 2.274 22 E HA -0.061 4.289 4.350 0.000 0.000 0.194 22 E C -0.059 176.462 176.600 -0.131 0.000 0.996 22 E CA 0.645 56.969 56.400 -0.127 0.000 0.840 22 E CB 0.269 29.972 29.700 0.006 0.000 0.772 22 E HN 0.489 nan 8.360 nan 0.000 0.491 23 T N 3.394 117.902 114.554 -0.077 0.000 2.761 23 T HA 0.199 4.549 4.350 0.000 0.000 0.296 23 T C -2.471 172.154 174.700 -0.124 0.000 0.934 23 T CA -1.439 60.609 62.100 -0.086 0.000 1.091 23 T CB 1.358 70.209 68.868 -0.028 0.000 0.896 23 T HN 0.063 nan 8.240 nan 0.000 0.515 24 P HA 0.199 nan 4.420 nan 0.000 0.269 24 P C -0.423 176.740 177.300 -0.228 0.000 1.215 24 P CA -0.409 62.531 63.100 -0.267 0.000 0.780 24 P CB 0.510 31.971 31.700 -0.399 0.000 0.898 25 R N 2.416 122.767 120.500 -0.247 0.000 2.487 25 R HA 0.314 4.654 4.340 0.000 0.000 0.288 25 R C -0.655 175.530 176.300 -0.192 0.000 1.394 25 R CA -0.651 55.371 56.100 -0.129 0.000 1.155 25 R CB -0.387 29.892 30.300 -0.034 0.000 1.156 25 R HN 0.447 nan 8.270 nan 0.000 0.553 26 F N 2.294 122.123 119.950 -0.202 0.000 2.593 26 F HA -0.117 4.410 4.527 0.000 0.000 0.393 26 F C 1.900 177.455 175.800 -0.407 0.000 1.037 26 F CA 0.694 58.437 58.000 -0.428 0.000 1.195 26 F CB 0.414 38.857 39.000 -0.928 0.000 1.034 26 F HN 0.514 nan 8.300 nan 0.000 0.552 27 N N 0.480 119.095 118.700 -0.141 0.000 2.268 27 N HA 0.094 4.834 4.740 0.000 0.000 0.204 27 N C -0.223 175.192 175.510 -0.158 0.000 1.124 27 N CA -0.166 52.816 53.050 -0.113 0.000 0.838 27 N CB 0.539 38.982 38.487 -0.073 0.000 0.994 27 N HN 0.363 nan 8.380 nan 0.000 0.489 28 S N -0.396 115.109 115.700 -0.325 0.000 2.535 28 S HA 0.472 4.942 4.470 0.000 0.000 0.272 28 S C -2.185 172.092 174.600 -0.538 0.000 1.149 28 S CA -0.830 57.201 58.200 -0.282 0.000 0.888 28 S CB 0.621 63.748 63.200 -0.122 0.000 1.110 28 S HN 0.366 nan 8.310 nan 0.000 0.463 29 W N 2.675 123.960 121.300 -0.025 0.000 2.864 29 W HA 0.559 5.219 4.660 0.000 0.000 0.343 29 W C -2.319 174.162 176.519 -0.062 0.000 1.109 29 W CA -1.781 55.520 57.345 -0.073 0.000 1.192 29 W CB 0.608 30.022 29.460 -0.077 0.000 1.426 29 W HN 0.520 nan 8.180 nan 0.000 0.529 30 P HA 0.005 nan 4.420 nan 0.000 0.273 30 P C -0.189 177.153 177.300 0.070 0.000 1.252 30 P CA -0.034 63.120 63.100 0.091 0.000 0.809 30 P CB 0.373 32.109 31.700 0.061 0.000 1.017 31 S N -0.997 114.722 115.700 0.031 0.000 2.646 31 S HA 0.313 4.783 4.470 0.000 0.000 0.276 31 S C -0.484 174.112 174.600 -0.007 0.000 1.222 31 S CA -0.860 57.348 58.200 0.014 0.000 1.014 31 S CB 0.639 63.845 63.200 0.009 0.000 0.991 31 S HN 0.270 nan 8.310 nan 0.000 0.533 32 D N 1.968 122.358 120.400 -0.017 0.000 2.339 32 D HA 0.313 4.953 4.640 0.000 0.000 0.241 32 D C -0.203 176.077 176.300 -0.034 0.000 1.183 32 D CA -0.102 53.878 54.000 -0.033 0.000 0.859 32 D CB 0.964 41.741 40.800 -0.037 0.000 1.067 32 D HN 0.523 nan 8.370 nan 0.000 0.484 33 D N 1.251 121.625 120.400 -0.044 0.000 3.221 33 D HA 0.123 4.763 4.640 0.000 0.000 0.207 33 D C 1.336 177.603 176.300 -0.054 0.000 1.292 33 D CA -0.241 53.734 54.000 -0.042 0.000 1.410 33 D CB -0.569 40.208 40.800 -0.038 0.000 0.956 33 D HN 0.346 nan 8.370 nan 0.000 0.177 34 G N 0.581 109.343 108.800 -0.063 0.000 2.418 34 G HA2 0.046 4.006 3.960 0.000 0.000 0.276 34 G HA3 0.046 4.006 3.960 0.000 0.000 0.276 34 G C 0.033 174.874 174.900 -0.097 0.000 1.442 34 G CA -0.193 44.863 45.100 -0.073 0.000 1.066 34 G HN 0.195 nan 8.290 nan 0.000 0.553 35 Q N 0.469 120.199 119.800 -0.116 0.000 2.354 35 Q HA 0.062 4.402 4.340 0.000 0.000 0.310 35 Q C -2.034 173.836 176.000 -0.217 0.000 1.104 35 Q CA -0.685 55.020 55.803 -0.163 0.000 0.968 35 Q CB -0.091 28.539 28.738 -0.180 0.000 1.251 35 Q HN 0.227 nan 8.270 nan 0.000 0.411 36 P HA 0.192 nan 4.420 nan 0.000 0.272 36 P C -0.597 176.458 177.300 -0.407 0.000 1.254 36 P CA -0.029 62.898 63.100 -0.289 0.000 0.795 36 P CB 0.540 32.091 31.700 -0.248 0.000 1.022 37 G N -1.638 107.059 108.800 -0.171 0.000 2.402 37 G HA2 0.287 4.247 3.960 0.000 0.000 0.301 37 G HA3 0.287 4.247 3.960 0.000 0.000 0.301 37 G C -1.415 173.475 174.900 -0.016 0.000 1.615 37 G CA -0.672 44.404 45.100 -0.040 0.000 0.889 37 G HN 0.337 nan 8.290 nan 0.000 0.647 38 V N 0.961 120.882 119.914 0.012 0.000 2.673 38 V HA 0.137 4.257 4.120 0.000 0.000 0.303 38 V C 0.798 176.866 176.094 -0.042 0.000 1.046 38 V CA 0.499 62.775 62.300 -0.041 0.000 1.126 38 V CB 1.226 33.039 31.823 -0.017 0.000 0.934 38 V HN 0.700 nan 8.190 nan 0.000 0.487 39 Q N 3.483 123.240 119.800 -0.071 0.000 3.035 39 Q HA 0.549 4.889 4.340 0.000 0.000 0.354 39 Q C 0.451 176.584 176.000 0.222 0.000 1.247 39 Q CA 0.052 55.861 55.803 0.010 0.000 1.068 39 Q CB 0.992 29.743 28.738 0.022 0.000 1.424 39 Q HN 1.024 nan 8.270 nan 0.000 0.486 40 G N 0.512 109.500 108.800 0.313 0.000 2.352 40 G HA2 0.255 4.215 3.960 0.000 0.000 0.305 40 G HA3 0.255 4.215 3.960 0.000 0.000 0.305 40 G C -2.112 173.199 174.900 0.686 0.000 1.537 40 G CA -0.825 44.609 45.100 0.556 0.000 0.959 40 G HN 0.171 nan 8.290 nan 0.000 0.668 41 F N 0.080 120.326 119.950 0.494 0.000 2.789 41 F HA 0.887 5.414 4.527 0.000 0.000 0.319 41 F C -0.565 175.443 175.800 0.348 0.000 1.168 41 F CA 0.089 58.299 58.000 0.351 0.000 0.934 41 F CB 1.734 40.896 39.000 0.271 0.000 1.375 41 F HN 1.433 nan 8.300 nan 0.000 0.480 42 A N 0.759 123.352 122.820 -0.378 0.000 2.515 42 A HA 0.925 5.245 4.320 0.000 0.000 0.296 42 A C -1.013 176.500 177.584 -0.118 0.000 1.094 42 A CA -0.130 51.828 52.037 -0.131 0.000 0.718 42 A CB 1.536 20.389 19.000 -0.246 0.000 1.307 42 A HN 1.503 nan 8.150 nan 0.000 0.408 43 G N -1.062 107.732 108.800 -0.009 0.000 2.788 43 G HA2 0.609 4.569 3.960 0.000 0.000 0.293 43 G HA3 0.609 4.569 3.960 0.000 0.000 0.293 43 G C -2.112 172.636 174.900 -0.253 0.000 1.392 43 G CA -0.444 44.680 45.100 0.039 0.000 0.810 43 G HN 0.565 nan 8.290 nan 0.000 0.508 44 Y N 0.211 120.550 120.300 0.065 0.000 2.361 44 Y HA 0.472 5.022 4.550 0.000 0.000 0.337 44 Y C 0.535 176.407 175.900 -0.047 0.000 0.965 44 Y CA -0.781 57.336 58.100 0.027 0.000 1.091 44 Y CB 2.337 40.846 38.460 0.082 0.000 1.182 44 Y HN 0.532 nan 8.280 nan 0.000 0.450 45 K N 1.800 122.198 120.400 -0.004 0.000 2.448 45 K HA 0.398 4.718 4.320 0.000 0.000 0.278 45 K C 0.234 176.535 176.600 -0.498 0.000 1.009 45 K CA 0.709 56.890 56.287 -0.176 0.000 0.995 45 K CB 0.698 33.113 32.500 -0.143 0.000 0.917 45 K HN 0.893 nan 8.250 nan 0.000 0.481 46 A N 3.418 125.762 122.820 -0.793 0.000 1.988 46 A HA 0.457 4.777 4.320 0.000 0.000 0.201 46 A C 0.743 177.699 177.584 -1.047 0.000 1.410 46 A CA 0.918 51.943 52.037 -1.687 0.000 0.832 46 A CB 0.207 18.261 19.000 -1.577 0.000 0.981 46 A HN 0.916 nan 8.150 nan 0.000 0.492 47 G N -1.641 106.812 108.800 -0.578 0.000 2.367 47 G HA2 0.429 4.389 3.960 0.000 0.000 0.272 47 G HA3 0.429 4.389 3.960 0.000 0.000 0.272 47 G C -1.225 173.713 174.900 0.063 0.000 1.271 47 G CA -0.332 44.721 45.100 -0.079 0.000 0.893 47 G HN 0.252 nan 8.290 nan 0.000 0.485 48 M N 0.210 119.934 119.600 0.207 0.000 2.631 48 M HA 0.755 5.235 4.480 0.000 0.000 0.288 48 M C -0.436 175.938 176.300 0.124 0.000 1.260 48 M CA -0.655 54.726 55.300 0.135 0.000 0.842 48 M CB 2.925 35.568 32.600 0.072 0.000 1.743 48 M HN 1.130 nan 8.290 nan 0.000 0.461 49 T N -2.639 111.953 114.554 0.064 0.000 2.827 49 T HA 0.422 4.772 4.350 0.000 0.000 0.328 49 T C -1.082 173.622 174.700 0.007 0.000 1.598 49 T CA -1.152 60.941 62.100 -0.011 0.000 1.043 49 T CB 1.056 69.842 68.868 -0.136 0.000 1.447 49 T HN 0.808 nan 8.240 nan 0.000 0.491 50 H N -0.156 118.893 119.070 -0.036 0.000 2.497 50 H HA 0.873 5.429 4.556 0.000 0.000 0.348 50 H C -0.852 174.433 175.328 -0.072 0.000 1.335 50 H CA -1.205 54.828 56.048 -0.024 0.000 1.395 50 H CB 1.306 31.073 29.762 0.008 0.000 1.658 50 H HN 0.705 nan 8.280 nan 0.000 0.613 51 V N 1.041 120.989 119.914 0.056 0.000 2.823 51 V HA 0.190 4.310 4.120 0.000 0.000 0.296 51 V C -1.127 175.018 176.094 0.085 0.000 1.250 51 V CA -0.759 61.509 62.300 -0.053 0.000 0.939 51 V CB 1.696 33.475 31.823 -0.072 0.000 1.062 51 V HN 0.688 nan 8.190 nan 0.000 0.433 52 V N 7.454 127.454 119.914 0.144 0.000 2.530 52 V HA 0.562 4.682 4.120 0.000 0.000 0.282 52 V C -0.154 176.008 176.094 0.114 0.000 1.048 52 V CA -0.235 62.169 62.300 0.173 0.000 0.997 52 V CB 1.103 33.074 31.823 0.246 0.000 0.987 52 V HN 0.646 nan 8.190 nan 0.000 0.477 53 L N 4.255 125.532 121.223 0.090 0.000 2.350 53 L HA 0.583 4.923 4.340 0.000 0.000 0.260 53 L C -0.266 176.640 176.870 0.060 0.000 1.015 53 L CA -0.504 54.377 54.840 0.068 0.000 0.821 53 L CB 2.208 44.302 42.059 0.058 0.000 1.370 53 L HN 0.378 nan 8.230 nan 0.000 0.416 54 V N 2.175 122.118 119.914 0.049 0.000 2.368 54 V HA 0.204 4.324 4.120 0.000 0.000 0.266 54 V C 0.538 176.654 176.094 0.036 0.000 1.045 54 V CA -0.824 61.500 62.300 0.040 0.000 0.899 54 V CB 0.648 32.491 31.823 0.034 0.000 1.006 54 V HN 0.749 nan 8.190 nan 0.000 0.470 55 N N 4.346 123.068 118.700 0.037 0.000 2.068 55 N HA -0.172 4.568 4.740 0.000 0.000 0.290 55 N C 0.930 176.458 175.510 0.031 0.000 1.372 55 N CA 0.582 53.654 53.050 0.035 0.000 0.863 55 N CB 0.354 38.860 38.487 0.032 0.000 1.174 55 N HN 0.798 nan 8.380 nan 0.000 0.494 56 D N 2.887 123.307 120.400 0.034 0.000 2.106 56 D HA -0.121 4.519 4.640 0.000 0.000 0.203 56 D C -0.183 176.134 176.300 0.029 0.000 0.977 56 D CA 0.567 54.583 54.000 0.027 0.000 0.844 56 D CB 0.065 40.880 40.800 0.026 0.000 1.002 56 D HN 0.687 nan 8.370 nan 0.000 0.461 57 E N 1.516 121.740 120.200 0.039 0.000 2.868 57 E HA -0.096 4.254 4.350 0.000 0.000 0.246 57 E C -1.574 175.045 176.600 0.032 0.000 0.962 57 E CA -0.750 55.676 56.400 0.042 0.000 0.955 57 E CB 1.146 30.877 29.700 0.052 0.000 0.903 57 E HN 0.190 nan 8.360 nan 0.000 0.524 58 P HA -0.117 nan 4.420 nan 0.000 0.223 58 P C 0.144 177.457 177.300 0.021 0.000 1.151 58 P CA 0.882 63.995 63.100 0.022 0.000 0.787 58 P CB 0.385 32.096 31.700 0.019 0.000 0.788 59 N N -0.241 118.474 118.700 0.025 0.000 2.322 59 N HA 0.018 4.758 4.740 0.000 0.000 0.194 59 N C 0.335 175.858 175.510 0.022 0.000 1.126 59 N CA 0.270 53.333 53.050 0.022 0.000 0.845 59 N CB 0.165 38.666 38.487 0.024 0.000 0.976 59 N HN 0.089 nan 8.380 nan 0.000 0.475 60 S N 1.175 116.889 115.700 0.023 0.000 2.475 60 S HA 0.344 4.814 4.470 0.000 0.000 0.281 60 S C -1.735 172.876 174.600 0.019 0.000 1.198 60 S CA -1.450 56.764 58.200 0.023 0.000 1.063 60 S CB 1.539 64.755 63.200 0.027 0.000 0.972 60 S HN -0.095 nan 8.310 nan 0.000 0.486 61 P HA 0.042 nan 4.420 nan 0.000 0.228 61 P C 0.660 177.969 177.300 0.015 0.000 1.151 61 P CA 0.777 63.886 63.100 0.014 0.000 0.770 61 P CB 0.124 31.831 31.700 0.013 0.000 0.786 62 R N -0.671 119.840 120.500 0.018 0.000 2.334 62 R HA 0.095 4.435 4.340 0.000 0.000 0.216 62 R C 0.644 176.957 176.300 0.020 0.000 0.905 62 R CA -0.210 55.901 56.100 0.019 0.000 1.064 62 R CB -0.060 30.253 30.300 0.021 0.000 1.046 62 R HN 0.311 nan 8.270 nan 0.000 0.508 63 E N 1.002 121.214 120.200 0.020 0.000 2.765 63 E HA -0.140 4.210 4.350 0.000 0.000 0.256 63 E C 0.481 177.092 176.600 0.019 0.000 0.935 63 E CA 1.061 57.474 56.400 0.021 0.000 0.954 63 E CB 0.162 29.873 29.700 0.019 0.000 0.908 63 E HN 0.478 nan 8.360 nan 0.000 0.500 64 G N 3.832 112.644 108.800 0.020 0.000 2.137 64 G HA2 -0.252 3.708 3.960 0.000 0.000 0.237 64 G HA3 -0.252 3.708 3.960 0.000 0.000 0.237 64 G C -0.020 174.892 174.900 0.020 0.000 1.002 64 G CA 0.392 45.503 45.100 0.019 0.000 0.702 64 G HN 0.449 nan 8.290 nan 0.000 0.515 65 M N 0.050 119.664 119.600 0.023 0.000 2.644 65 M HA 0.439 4.919 4.480 0.000 0.000 0.304 65 M C 0.090 176.408 176.300 0.031 0.000 1.215 65 M CA -1.040 54.275 55.300 0.024 0.000 0.871 65 M CB 1.518 34.130 32.600 0.021 0.000 1.740 65 M HN -0.006 nan 8.290 nan 0.000 0.464 66 E N 1.910 122.129 120.200 0.032 0.000 2.458 66 E HA 0.057 4.407 4.350 0.000 0.000 0.264 66 E C -0.840 175.787 176.600 0.046 0.000 1.097 66 E CA 0.678 57.104 56.400 0.043 0.000 0.973 66 E CB 0.551 30.275 29.700 0.040 0.000 0.963 66 E HN 0.511 nan 8.360 nan 0.000 0.451 67 E N 0.266 120.502 120.200 0.060 0.000 2.677 67 E HA 0.099 4.449 4.350 0.000 0.000 0.330 67 E C -1.573 175.074 176.600 0.078 0.000 0.933 67 E CA -0.157 56.278 56.400 0.058 0.000 0.797 67 E CB 0.994 30.724 29.700 0.050 0.000 1.326 67 E HN 0.257 nan 8.360 nan 0.000 0.404 68 T N 2.364 116.966 114.554 0.079 0.000 2.814 68 T HA 0.300 4.650 4.350 0.000 0.000 0.297 68 T C -0.198 174.553 174.700 0.086 0.000 0.956 68 T CA -0.225 61.939 62.100 0.106 0.000 1.123 68 T CB 0.713 69.626 68.868 0.076 0.000 0.902 68 T HN 0.125 nan 8.240 nan 0.000 0.528 69 V N 6.691 126.667 119.914 0.102 0.000 2.540 69 V HA 0.379 4.499 4.120 0.000 0.000 0.302 69 V C -2.380 173.771 176.094 0.096 0.000 1.035 69 V CA -2.432 59.918 62.300 0.083 0.000 0.873 69 V CB 1.883 33.750 31.823 0.073 0.000 0.992 69 V HN 0.653 nan 8.190 nan 0.000 0.428 70 P HA 0.300 nan 4.420 nan 0.000 0.276 70 P C -0.910 176.429 177.300 0.064 0.000 1.235 70 P CA 0.036 63.184 63.100 0.081 0.000 0.772 70 P CB 1.039 32.773 31.700 0.055 0.000 0.871 71 V N 4.008 123.957 119.914 0.058 0.000 2.656 71 V HA 0.386 4.506 4.120 0.000 0.000 0.307 71 V C -0.330 175.785 176.094 0.035 0.000 1.051 71 V CA -0.311 62.014 62.300 0.042 0.000 0.893 71 V CB 2.583 34.421 31.823 0.025 0.000 0.999 71 V HN 0.433 nan 8.190 nan 0.000 0.426 72 T N 4.592 119.164 114.554 0.030 0.000 2.749 72 T HA 0.474 4.824 4.350 0.000 0.000 0.287 72 T C -0.274 174.420 174.700 -0.010 0.000 0.970 72 T CA -0.268 61.837 62.100 0.007 0.000 0.980 72 T CB 1.279 70.143 68.868 -0.005 0.000 0.924 72 T HN 0.381 nan 8.240 nan 0.000 0.456 73 V N 5.282 125.158 119.914 -0.064 0.000 2.583 73 V HA 0.414 4.534 4.120 0.000 0.000 0.287 73 V C 0.193 176.190 176.094 -0.161 0.000 1.051 73 V CA -0.394 61.827 62.300 -0.132 0.000 1.010 73 V CB 0.750 32.426 31.823 -0.244 0.000 0.988 73 V HN 0.781 nan 8.190 nan 0.000 0.478 74 I N 3.523 124.075 120.570 -0.029 0.000 2.512 74 I HA 0.325 4.495 4.170 0.000 0.000 0.287 74 I C -0.013 176.175 176.117 0.117 0.000 1.069 74 I CA -0.484 60.839 61.300 0.037 0.000 1.056 74 I CB 2.152 40.276 38.000 0.207 0.000 1.229 74 I HN 0.625 nan 8.210 nan 0.000 0.429 75 E N 4.929 125.198 120.200 0.115 0.000 2.166 75 E HA 0.125 4.475 4.350 0.000 0.000 0.279 75 E C -0.076 176.662 176.600 0.230 0.000 1.095 75 E CA 0.002 56.518 56.400 0.195 0.000 0.888 75 E CB 0.623 30.454 29.700 0.218 0.000 1.041 75 E HN 0.527 nan 8.360 nan 0.000 0.414 76 T N 0.712 115.387 114.554 0.202 0.000 3.255 76 T HA 0.265 4.615 4.350 0.000 0.000 0.243 76 T C -2.375 172.484 174.700 0.265 0.000 1.057 76 T CA -1.898 60.350 62.100 0.246 0.000 1.121 76 T CB -0.002 68.972 68.868 0.178 0.000 1.104 76 T HN 0.124 nan 8.240 nan 0.000 0.571 77 P HA nan nan 4.420 nan 0.000 0.000 77 P C nan nan 177.300 0.209 0.000 0.000 77 P CA nan nan 63.100 0.141 0.000 0.000 77 P CB nan nan 31.700 0.102 0.000 0.000 78 P HA nan nan 4.420 nan 0.000 0.000 78 P C nan nan 177.300 0.002 0.000 0.000 78 P CA nan nan 63.100 0.181 0.000 0.000 78 P CB nan nan 31.700 0.047 0.000 0.000 79 M N nan nan 119.600 -0.195 0.000 2.755 79 M HA nan nan 4.480 0.000 0.000 0.298 79 M C nan nan 176.300 -0.223 0.000 1.251 79 M CA nan nan 55.300 -0.359 0.000 0.817 79 M CB nan nan 32.600 -0.536 0.000 1.760 79 M HN nan nan 8.290 nan 0.000 0.473 80 R N 1.094 121.447 120.500 -0.246 0.000 2.246 80 R HA 0.494 4.834 4.340 0.000 0.000 0.332 80 R C -0.777 175.590 176.300 0.112 0.000 0.974 80 R CA -0.456 55.627 56.100 -0.029 0.000 0.837 80 R CB 0.946 31.204 30.300 -0.071 0.000 1.145 80 R HN 0.839 nan 8.270 nan 0.000 0.467 81 A N 3.923 126.839 122.820 0.160 0.000 3.026 81 A HA 0.096 4.416 4.320 0.000 0.000 0.272 81 A C 1.489 179.016 177.584 -0.096 0.000 1.782 81 A CA -0.313 51.682 52.037 -0.070 0.000 1.451 81 A CB -0.313 18.461 19.000 -0.376 0.000 1.081 81 A HN 0.563 nan 8.150 nan 0.000 0.611 82 V N 0.575 120.463 119.914 -0.043 0.000 2.380 82 V HA -0.112 4.008 4.120 0.000 0.000 0.251 82 V C 1.443 177.262 176.094 -0.459 0.000 1.063 82 V CA 2.321 64.555 62.300 -0.110 0.000 1.055 82 V CB -0.534 31.328 31.823 0.065 0.000 0.657 82 V HN 0.960 nan 8.190 nan 0.000 0.455 83 A N -1.323 121.142 122.820 -0.591 0.000 2.594 83 A HA 0.691 5.011 4.320 0.000 0.000 0.291 83 A C -1.472 175.870 177.584 -0.403 0.000 1.105 83 A CA -0.422 51.146 52.037 -0.783 0.000 0.694 83 A CB 1.695 19.622 19.000 -1.788 0.000 1.291 83 A HN 0.027 nan 8.150 nan 0.000 0.410 84 L N 1.671 122.727 121.223 -0.279 0.000 2.318 84 L HA 0.554 4.894 4.340 0.000 0.000 0.277 84 L C -0.055 176.780 176.870 -0.057 0.000 1.008 84 L CA -0.270 54.490 54.840 -0.133 0.000 0.846 84 L CB 0.810 42.816 42.059 -0.088 0.000 1.220 84 L HN 0.983 nan 8.230 nan 0.000 0.423 85 R N 4.037 124.520 120.500 -0.028 0.000 2.532 85 R HA 0.804 5.144 4.340 0.000 0.000 0.272 85 R C -1.032 175.284 176.300 0.027 0.000 1.032 85 R CA -0.231 55.869 56.100 -0.000 0.000 1.089 85 R CB 1.578 31.878 30.300 0.000 0.000 1.098 85 R HN 0.759 nan 8.270 nan 0.000 0.526 86 A N 3.093 125.896 122.820 -0.029 0.000 2.381 86 A HA 0.479 4.799 4.320 0.000 0.000 0.299 86 A C -1.838 175.726 177.584 -0.034 0.000 1.049 86 A CA -0.600 51.462 52.037 0.042 0.000 0.715 86 A CB 0.900 19.919 19.000 0.033 0.000 1.222 86 A HN 0.655 nan 8.150 nan 0.000 0.428 87 Y N 0.978 121.281 120.300 0.006 0.000 2.361 87 Y HA 0.493 5.043 4.550 0.000 0.000 0.332 87 Y C 0.819 176.729 175.900 0.016 0.000 1.101 87 Y CA -0.412 57.700 58.100 0.019 0.000 1.137 87 Y CB 1.496 39.967 38.460 0.018 0.000 1.207 87 Y HN 0.840 nan 8.280 nan 0.000 0.463 88 E N 0.517 120.811 120.200 0.156 0.000 2.264 88 E HA 0.432 4.782 4.350 0.000 0.000 0.260 88 E C -1.444 175.222 176.600 0.110 0.000 0.961 88 E CA -1.074 55.389 56.400 0.105 0.000 0.834 88 E CB 1.376 31.119 29.700 0.072 0.000 1.230 88 E HN 0.368 nan 8.360 nan 0.000 0.412 89 D N 1.149 121.595 120.400 0.077 0.000 2.177 89 D HA 0.286 4.926 4.640 0.000 0.000 0.247 89 D C -0.467 175.866 176.300 0.055 0.000 1.063 89 D CA 0.016 54.054 54.000 0.063 0.000 0.867 89 D CB 1.785 42.608 40.800 0.038 0.000 1.168 89 D HN 0.583 nan 8.370 nan 0.000 0.445 90 T N -1.415 113.171 114.554 0.054 0.000 2.865 90 T HA 0.456 4.806 4.350 0.000 0.000 0.294 90 T C -2.328 172.331 174.700 -0.067 0.000 1.119 90 T CA -1.794 60.330 62.100 0.039 0.000 1.007 90 T CB 1.877 70.830 68.868 0.142 0.000 1.225 90 T HN -0.143 nan 8.240 nan 0.000 0.515 91 P HA 0.084 nan 4.420 nan 0.000 0.228 91 P C -0.140 176.696 177.300 -0.774 0.000 1.151 91 P CA 0.898 63.658 63.100 -0.566 0.000 0.770 91 P CB -0.233 30.975 31.700 -0.820 0.000 0.786 92 Y N -2.155 118.164 120.300 0.032 0.000 2.612 92 Y HA 0.497 5.047 4.550 0.000 0.000 0.250 92 Y C 1.465 177.389 175.900 0.041 0.000 1.175 92 Y CA -0.005 58.115 58.100 0.034 0.000 1.205 92 Y CB 0.255 38.735 38.460 0.034 0.000 1.201 92 Y HN -0.080 nan 8.280 nan 0.000 0.532 93 G N 0.491 109.347 108.800 0.093 0.000 2.526 93 G HA2 -0.161 3.799 3.960 0.000 0.000 0.250 93 G HA3 -0.161 3.799 3.960 0.000 0.000 0.250 93 G C -0.930 174.041 174.900 0.118 0.000 1.289 93 G CA -1.151 44.004 45.100 0.091 0.000 0.947 93 G HN 0.098 nan 8.290 nan 0.000 0.517 94 Q N 0.063 119.935 119.800 0.121 0.000 2.373 94 Q HA 0.559 4.899 4.340 0.000 0.000 0.255 94 Q C 0.314 176.458 176.000 0.240 0.000 0.980 94 Q CA 0.277 56.185 55.803 0.175 0.000 0.882 94 Q CB 0.742 29.565 28.738 0.142 0.000 1.249 94 Q HN 0.511 nan 8.270 nan 0.000 0.438 95 R N 1.940 122.600 120.500 0.267 0.000 2.535 95 R HA 0.332 4.672 4.340 0.000 0.000 0.274 95 R C -2.787 173.541 176.300 0.046 0.000 1.090 95 R CA -2.150 54.059 56.100 0.182 0.000 0.930 95 R CB 1.758 32.129 30.300 0.118 0.000 1.223 95 R HN 0.408 nan 8.270 nan 0.000 0.441 96 P HA -0.026 nan 4.420 nan 0.000 0.262 96 P C -0.029 177.147 177.300 -0.207 0.000 1.182 96 P CA 0.240 63.037 63.100 -0.506 0.000 0.761 96 P CB 0.757 32.205 31.700 -0.419 0.000 0.795 97 L N 2.878 123.992 121.223 -0.182 0.000 2.356 97 L HA 0.236 4.576 4.340 0.000 0.000 0.193 97 L C 0.450 177.301 176.870 -0.032 0.000 1.087 97 L CA 1.098 55.902 54.840 -0.060 0.000 0.817 97 L CB 0.286 42.334 42.059 -0.018 0.000 1.035 97 L HN 0.507 nan 8.230 nan 0.000 0.482 98 T N -3.099 111.439 114.554 -0.027 0.000 2.700 98 T HA 0.457 4.807 4.350 0.000 0.000 0.307 98 T C -1.288 173.457 174.700 0.076 0.000 1.580 98 T CA -0.924 61.200 62.100 0.040 0.000 0.992 98 T CB 2.199 71.109 68.868 0.070 0.000 1.577 98 T HN 0.116 nan 8.240 nan 0.000 0.496 99 E N -0.270 120.040 120.200 0.183 0.000 2.367 99 E HA 0.646 4.996 4.350 0.000 0.000 0.273 99 E C -1.469 175.379 176.600 0.413 0.000 0.903 99 E CA -1.095 55.456 56.400 0.252 0.000 0.764 99 E CB 2.828 32.758 29.700 0.383 0.000 1.252 99 E HN 0.529 nan 8.360 nan 0.000 0.446 100 V N 2.190 122.285 119.914 0.301 0.000 2.384 100 V HA 0.396 4.516 4.120 0.000 0.000 0.287 100 V C -0.822 175.440 176.094 0.281 0.000 1.020 100 V CA -0.705 61.832 62.300 0.396 0.000 0.850 100 V CB 0.262 32.183 31.823 0.163 0.000 0.987 100 V HN 0.639 nan 8.190 nan 0.000 0.436 101 W N 2.444 123.920 121.300 0.292 0.000 2.750 101 W HA 0.763 5.423 4.660 0.000 0.000 0.547 101 W C 0.942 177.557 176.519 0.161 0.000 1.555 101 W CA 0.250 57.686 57.345 0.151 0.000 1.449 101 W CB 0.550 29.999 29.460 -0.018 0.000 2.736 101 W HN 0.641 nan 8.180 nan 0.000 0.723 102 T N -3.188 111.598 114.554 0.386 0.000 2.565 102 T HA 0.352 4.702 4.350 0.000 0.000 0.266 102 T C -0.317 174.296 174.700 -0.145 0.000 0.905 102 T CA -0.214 61.892 62.100 0.008 0.000 1.122 102 T CB 1.450 70.181 68.868 -0.229 0.000 1.437 102 T HN 0.431 nan 8.240 nan 0.000 0.506 103 D N -0.949 119.228 120.400 -0.372 0.000 2.415 103 D HA 0.141 4.781 4.640 0.000 0.000 0.269 103 D C 0.021 176.044 176.300 -0.462 0.000 1.099 103 D CA -0.083 53.760 54.000 -0.261 0.000 0.865 103 D CB 0.573 41.342 40.800 -0.053 0.000 1.359 103 D HN 0.631 nan 8.370 nan 0.000 0.506 104 E N 0.430 120.329 120.200 -0.502 0.000 2.046 104 E HA 0.393 4.743 4.350 0.000 0.000 0.279 104 E C -1.018 175.339 176.600 -0.405 0.000 0.989 104 E CA -0.246 55.972 56.400 -0.302 0.000 0.798 104 E CB 0.822 30.445 29.700 -0.129 0.000 1.086 104 E HN 0.032 nan 8.360 nan 0.000 0.399 105 F N 0.224 120.254 119.950 0.132 0.000 2.594 105 F HA 0.257 4.784 4.527 0.000 0.000 0.335 105 F C 0.728 176.634 175.800 0.176 0.000 1.058 105 F CA -1.087 57.017 58.000 0.173 0.000 0.981 105 F CB 0.970 40.059 39.000 0.149 0.000 1.289 105 F HN 0.393 nan 8.300 nan 0.000 0.490 106 H N 0.437 119.710 119.070 0.338 0.000 2.707 106 H HA 0.025 4.581 4.556 0.000 0.000 0.359 106 H C 1.111 176.534 175.328 0.158 0.000 1.113 106 H CA 0.553 56.740 56.048 0.232 0.000 1.422 106 H CB 1.574 31.515 29.762 0.298 0.000 1.443 106 H HN 0.787 nan 8.280 nan 0.000 0.591 107 S N 2.472 117.831 115.700 -0.569 0.000 2.520 107 S HA -0.144 4.326 4.470 0.000 0.000 0.249 107 S C 0.740 175.221 174.600 -0.198 0.000 0.983 107 S CA 1.510 59.506 58.200 -0.341 0.000 0.958 107 S CB -0.023 62.966 63.200 -0.351 0.000 0.750 107 S HN 0.783 nan 8.310 nan 0.000 0.527 108 E N -0.780 119.354 120.200 -0.110 0.000 2.801 108 E HA 0.265 4.615 4.350 0.000 0.000 0.212 108 E C 0.568 177.216 176.600 0.080 0.000 0.963 108 E CA -0.206 56.218 56.400 0.040 0.000 1.247 108 E CB 0.324 30.080 29.700 0.092 0.000 1.076 108 E HN 0.257 nan 8.360 nan 0.000 0.504 109 L N 2.258 123.525 121.223 0.073 0.000 2.549 109 L HA -0.106 4.234 4.340 0.000 0.000 0.230 109 L C 1.374 178.205 176.870 -0.065 0.000 1.162 109 L CA 1.706 56.515 54.840 -0.051 0.000 0.834 109 L CB -0.202 41.785 42.059 -0.119 0.000 0.947 109 L HN 0.167 nan 8.230 nan 0.000 0.452 110 D N -1.849 118.525 120.400 -0.044 0.000 2.328 110 D HA -0.122 4.518 4.640 0.000 0.000 0.226 110 D C 1.625 177.905 176.300 -0.034 0.000 1.066 110 D CA 0.075 54.039 54.000 -0.059 0.000 0.861 110 D CB -0.158 40.606 40.800 -0.060 0.000 0.912 110 D HN 0.356 nan 8.370 nan 0.000 0.521 111 R N -0.370 120.121 120.500 -0.014 0.000 2.317 111 R HA 0.130 4.470 4.340 0.000 0.000 0.208 111 R C 0.798 177.098 176.300 -0.000 0.000 0.914 111 R CA 0.589 56.689 56.100 -0.000 0.000 1.060 111 R CB 0.508 30.819 30.300 0.019 0.000 1.015 111 R HN 0.136 nan 8.270 nan 0.000 0.498 112 T N -1.130 113.417 114.554 -0.011 0.000 3.048 112 T HA 0.285 4.635 4.350 0.000 0.000 0.254 112 T C 0.289 174.979 174.700 -0.017 0.000 0.942 112 T CA 0.007 62.105 62.100 -0.003 0.000 0.931 112 T CB 0.604 69.480 68.868 0.013 0.000 1.220 112 T HN -0.081 nan 8.240 nan 0.000 0.503 113 L N 0.525 121.722 121.223 -0.044 0.000 2.230 113 L HA 0.659 4.999 4.340 0.000 0.000 0.255 113 L C -1.175 175.629 176.870 -0.110 0.000 1.039 113 L CA -1.227 53.573 54.840 -0.068 0.000 0.846 113 L CB 1.322 43.342 42.059 -0.066 0.000 1.419 113 L HN -0.159 nan 8.230 nan 0.000 0.435 114 D N 1.429 121.740 120.400 -0.147 0.000 2.505 114 D HA 0.261 4.901 4.640 0.000 0.000 0.242 114 D C -0.291 175.847 176.300 -0.271 0.000 1.136 114 D CA -0.153 53.745 54.000 -0.171 0.000 0.954 114 D CB 1.298 42.010 40.800 -0.147 0.000 1.002 114 D HN 0.082 nan 8.370 nan 0.000 0.512 115 V N 3.213 122.943 119.914 -0.307 0.000 2.790 115 V HA -0.082 4.038 4.120 0.000 0.000 0.304 115 V C -1.734 174.072 176.094 -0.480 0.000 1.142 115 V CA -0.551 61.440 62.300 -0.515 0.000 1.282 115 V CB -0.333 31.181 31.823 -0.515 0.000 0.877 115 V HN 0.314 nan 8.190 nan 0.000 0.504 116 P HA 0.210 nan 4.420 nan 0.000 0.271 116 P C 0.354 177.575 177.300 -0.131 0.000 1.216 116 P CA -0.051 62.825 63.100 -0.373 0.000 0.776 116 P CB 0.702 32.139 31.700 -0.439 0.000 0.881 117 E N 0.167 120.331 120.200 -0.061 0.000 2.441 117 E HA 0.078 4.428 4.350 0.000 0.000 0.212 117 E C -0.441 176.190 176.600 0.051 0.000 0.840 117 E CA 0.226 56.635 56.400 0.016 0.000 1.143 117 E CB 0.529 30.220 29.700 -0.015 0.000 1.153 117 E HN 0.462 nan 8.360 nan 0.000 0.539 118 D N 0.619 121.040 120.400 0.036 0.000 2.358 118 D HA 0.202 4.842 4.640 0.000 0.000 0.253 118 D C -1.343 175.019 176.300 0.104 0.000 1.288 118 D CA -0.191 53.844 54.000 0.057 0.000 0.950 118 D CB 1.134 41.948 40.800 0.023 0.000 1.197 118 D HN 0.046 nan 8.370 nan 0.000 0.550 119 H N 0.426 119.506 119.070 0.017 0.000 2.747 119 H HA 0.366 4.922 4.556 0.000 0.000 0.371 119 H C -1.447 173.910 175.328 0.048 0.000 1.161 119 H CA -0.630 55.431 56.048 0.022 0.000 1.167 119 H CB 1.888 31.681 29.762 0.052 0.000 1.732 119 H HN -0.014 nan 8.280 nan 0.000 0.544 120 D N 4.461 124.500 120.400 -0.602 0.000 2.460 120 D HA 0.228 4.868 4.640 0.000 0.000 0.268 120 D C -1.983 173.965 176.300 -0.586 0.000 1.153 120 D CA -2.147 51.599 54.000 -0.422 0.000 0.929 120 D CB 1.288 41.968 40.800 -0.200 0.000 1.015 120 D HN 0.382 nan 8.370 nan 0.000 0.502 121 P HA -0.089 nan 4.420 nan 0.000 0.216 121 P C 0.449 177.712 177.300 -0.062 0.000 1.150 121 P CA 1.111 64.123 63.100 -0.147 0.000 0.837 121 P CB 0.494 32.210 31.700 0.026 0.000 0.786 122 D N -0.726 119.634 120.400 -0.066 0.000 2.149 122 D HA -0.058 4.582 4.640 0.000 0.000 0.201 122 D C 2.046 178.329 176.300 -0.028 0.000 0.972 122 D CA 1.188 55.170 54.000 -0.031 0.000 0.835 122 D CB -0.699 40.086 40.800 -0.025 0.000 0.966 122 D HN 0.055 nan 8.370 nan 0.000 0.476 123 A N 0.986 123.776 122.820 -0.051 0.000 1.898 123 A HA 0.054 4.374 4.320 0.000 0.000 0.216 123 A C 2.247 179.826 177.584 -0.009 0.000 1.181 123 A CA 1.715 53.734 52.037 -0.030 0.000 0.620 123 A CB -0.865 18.110 19.000 -0.041 0.000 0.819 123 A HN 0.231 nan 8.150 nan 0.000 0.442 124 A N -0.155 122.658 122.820 -0.012 0.000 1.858 124 A HA -0.202 4.118 4.320 0.000 0.000 0.216 124 A C 2.056 179.669 177.584 0.047 0.000 1.190 124 A CA 1.853 53.917 52.037 0.045 0.000 0.617 124 A CB -0.710 18.356 19.000 0.111 0.000 0.827 124 A HN 0.658 nan 8.150 nan 0.000 0.443 125 E N -0.217 120.006 120.200 0.039 0.000 2.049 125 E HA -0.301 4.049 4.350 0.000 0.000 0.198 125 E C 1.993 178.612 176.600 0.032 0.000 1.007 125 E CA 1.650 58.072 56.400 0.037 0.000 0.809 125 E CB -0.256 29.460 29.700 0.027 0.000 0.749 125 E HN 0.716 nan 8.360 nan 0.000 0.450 126 E N 0.353 120.565 120.200 0.020 0.000 2.055 126 E HA -0.372 3.978 4.350 0.000 0.000 0.209 126 E C 2.240 178.856 176.600 0.026 0.000 1.036 126 E CA 2.207 58.618 56.400 0.018 0.000 0.849 126 E CB -0.262 29.443 29.700 0.008 0.000 0.767 126 E HN 0.368 nan 8.360 nan 0.000 0.461 127 Q N 0.225 120.042 119.800 0.027 0.000 2.112 127 Q HA -0.216 4.124 4.340 0.000 0.000 0.206 127 Q C 2.237 178.262 176.000 0.042 0.000 0.987 127 Q CA 2.175 57.997 55.803 0.032 0.000 0.858 127 Q CB -0.223 28.534 28.738 0.032 0.000 0.905 127 Q HN 0.470 nan 8.270 nan 0.000 0.420 128 I N 0.224 120.822 120.570 0.047 0.000 2.142 128 I HA -0.302 3.868 4.170 0.000 0.000 0.240 128 I C 2.516 178.680 176.117 0.078 0.000 1.078 128 I CA 1.399 62.733 61.300 0.056 0.000 1.343 128 I CB -0.385 37.646 38.000 0.052 0.000 1.046 128 I HN 0.223 nan 8.210 nan 0.000 0.405 129 R N 0.714 121.259 120.500 0.074 0.000 2.127 129 R HA -0.184 4.156 4.340 0.000 0.000 0.238 129 R C 1.757 178.103 176.300 0.076 0.000 1.134 129 R CA 1.589 57.742 56.100 0.088 0.000 0.975 129 R CB -0.576 29.756 30.300 0.053 0.000 0.865 129 R HN 0.413 nan 8.270 nan 0.000 0.447 130 D N 0.849 121.281 120.400 0.054 0.000 2.117 130 D HA -0.081 4.559 4.640 0.000 0.000 0.198 130 D C 1.908 178.244 176.300 0.061 0.000 0.982 130 D CA 1.436 55.460 54.000 0.041 0.000 0.828 130 D CB -0.291 40.528 40.800 0.031 0.000 0.967 130 D HN 0.215 nan 8.370 nan 0.000 0.464 131 A N 0.748 123.613 122.820 0.074 0.000 1.883 131 A HA -0.270 4.050 4.320 0.000 0.000 0.217 131 A C 2.105 179.768 177.584 0.131 0.000 1.186 131 A CA 1.928 54.014 52.037 0.082 0.000 0.624 131 A CB -0.904 18.138 19.000 0.070 0.000 0.822 131 A HN 0.280 nan 8.150 nan 0.000 0.444 132 H N 0.210 119.291 119.070 0.019 0.000 2.321 132 H HA -0.089 4.467 4.556 0.000 0.000 0.300 132 H C 1.931 177.266 175.328 0.012 0.000 1.087 132 H CA 1.995 58.053 56.048 0.016 0.000 1.319 132 H CB -0.357 29.413 29.762 0.013 0.000 1.379 132 H HN 0.657 nan 8.280 nan 0.000 0.501 133 E N -0.088 120.144 120.200 0.052 0.000 2.058 133 E HA -0.176 4.174 4.350 0.000 0.000 0.194 133 E C 2.397 179.010 176.600 0.021 0.000 0.997 133 E CA 0.990 57.371 56.400 -0.032 0.000 0.801 133 E CB -0.197 29.487 29.700 -0.027 0.000 0.746 133 E HN 0.548 nan 8.360 nan 0.000 0.450 134 A N 0.222 123.070 122.820 0.047 0.000 1.940 134 A HA -0.092 4.228 4.320 0.000 0.000 0.219 134 A C 2.059 179.678 177.584 0.057 0.000 1.176 134 A CA 1.919 53.983 52.037 0.044 0.000 0.631 134 A CB -0.706 18.322 19.000 0.046 0.000 0.814 134 A HN 0.457 nan 8.150 nan 0.000 0.446 135 G N -1.815 107.042 108.800 0.095 0.000 2.159 135 G HA2 -0.188 3.772 3.960 0.000 0.000 0.227 135 G HA3 -0.188 3.772 3.960 0.000 0.000 0.227 135 G C 0.250 175.194 174.900 0.072 0.000 0.986 135 G CA 0.550 45.712 45.100 0.103 0.000 0.651 135 G HN 0.467 nan 8.290 nan 0.000 0.523 136 D N -0.200 120.240 120.400 0.067 0.000 2.339 136 D HA 0.124 4.764 4.640 0.000 0.000 0.217 136 D C 1.235 177.565 176.300 0.051 0.000 1.050 136 D CA -0.182 53.849 54.000 0.052 0.000 0.856 136 D CB 0.493 41.323 40.800 0.050 0.000 0.922 136 D HN 0.429 nan 8.370 nan 0.000 0.518 137 L N 1.365 122.615 121.223 0.045 0.000 2.477 137 L HA 0.203 4.543 4.340 0.000 0.000 0.272 137 L C 1.299 178.177 176.870 0.013 0.000 1.157 137 L CA 0.179 55.031 54.840 0.019 0.000 0.889 137 L CB 0.936 42.965 42.059 -0.050 0.000 1.158 137 L HN -0.068 nan 8.230 nan 0.000 0.473 138 G N 4.314 113.146 108.800 0.053 0.000 2.586 138 G HA2 0.024 3.984 3.960 0.000 0.000 0.199 138 G HA3 0.024 3.984 3.960 0.000 0.000 0.199 138 G C -0.013 174.891 174.900 0.007 0.000 1.614 138 G CA 0.647 45.778 45.100 0.051 0.000 0.921 138 G HN 0.758 nan 8.290 nan 0.000 0.428 139 D N -1.252 119.155 120.400 0.011 0.000 2.727 139 D HA 0.542 5.182 4.640 0.000 0.000 0.264 139 D C -0.976 175.324 176.300 0.001 0.000 1.101 139 D CA -0.663 53.306 54.000 -0.051 0.000 1.122 139 D CB 1.427 42.150 40.800 -0.128 0.000 1.390 139 D HN 0.221 nan 8.370 nan 0.000 0.606 140 L N -0.546 120.643 121.223 -0.057 0.000 2.410 140 L HA 0.601 4.941 4.340 0.000 0.000 0.270 140 L C -0.232 176.580 176.870 -0.098 0.000 0.983 140 L CA -0.709 54.116 54.840 -0.024 0.000 0.822 140 L CB 2.194 44.225 42.059 -0.046 0.000 1.285 140 L HN 0.326 nan 8.230 nan 0.000 0.409 141 R N 3.168 123.642 120.500 -0.043 0.000 2.774 141 R HA 0.711 5.051 4.340 0.000 0.000 0.272 141 R C -1.579 174.671 176.300 -0.084 0.000 1.000 141 R CA -0.976 55.045 56.100 -0.131 0.000 0.906 141 R CB 2.426 32.638 30.300 -0.146 0.000 1.227 141 R HN 0.420 nan 8.270 nan 0.000 0.468 142 L N 2.676 123.821 121.223 -0.130 0.000 2.287 142 L HA 0.438 4.778 4.340 0.000 0.000 0.287 142 L C -0.037 176.780 176.870 -0.088 0.000 1.022 142 L CA -1.028 53.734 54.840 -0.130 0.000 0.814 142 L CB 1.288 43.241 42.059 -0.176 0.000 1.217 142 L HN 0.391 nan 8.230 nan 0.000 0.420 143 I N 2.902 123.404 120.570 -0.114 0.000 2.587 143 I HA 0.075 4.245 4.170 0.000 0.000 0.284 143 I C 0.277 176.366 176.117 -0.047 0.000 1.134 143 I CA 0.753 62.014 61.300 -0.065 0.000 1.410 143 I CB 0.489 38.399 38.000 -0.150 0.000 1.392 143 I HN 0.622 nan 8.210 nan 0.000 0.545 144 T N 6.272 120.856 114.554 0.050 0.000 2.916 144 T HA 0.434 4.784 4.350 0.000 0.000 0.298 144 T C -0.341 174.441 174.700 0.137 0.000 1.031 144 T CA -0.616 61.536 62.100 0.088 0.000 0.993 144 T CB 1.923 70.854 68.868 0.105 0.000 1.045 144 T HN 0.633 nan 8.240 nan 0.000 0.454 145 H N 0.350 119.457 119.070 0.061 0.000 2.747 145 H HA 0.719 5.275 4.556 0.000 0.000 0.371 145 H C -0.457 174.873 175.328 0.004 0.000 1.161 145 H CA -0.782 55.294 56.048 0.047 0.000 1.167 145 H CB 1.533 31.341 29.762 0.076 0.000 1.732 145 H HN 0.683 nan 8.280 nan 0.000 0.544 146 T N -0.919 113.631 114.554 -0.005 0.000 2.862 146 T HA 0.411 4.761 4.350 0.000 0.000 0.276 146 T C 0.129 174.840 174.700 0.018 0.000 0.974 146 T CA -0.788 61.270 62.100 -0.070 0.000 0.966 146 T CB 1.010 69.917 68.868 0.064 0.000 1.072 146 T HN 0.364 nan 8.240 nan 0.000 0.538 147 V N 2.989 122.877 119.914 -0.044 0.000 2.233 147 V HA 0.268 4.388 4.120 0.000 0.000 0.261 147 V C -1.702 174.355 176.094 -0.061 0.000 1.076 147 V CA -1.553 60.673 62.300 -0.122 0.000 1.001 147 V CB 0.184 31.868 31.823 -0.233 0.000 1.206 147 V HN 0.740 nan 8.190 nan 0.000 0.468 148 P HA -0.194 nan 4.420 nan 0.000 0.218 148 P C 1.062 178.278 177.300 -0.140 0.000 1.147 148 P CA 1.421 64.420 63.100 -0.168 0.000 0.827 148 P CB 0.342 31.987 31.700 -0.090 0.000 0.778 149 D N -1.251 119.121 120.400 -0.046 0.000 2.144 149 D HA -0.080 4.560 4.640 0.000 0.000 0.200 149 D C 2.039 178.328 176.300 -0.017 0.000 0.978 149 D CA 1.341 55.338 54.000 -0.005 0.000 0.833 149 D CB -0.825 40.029 40.800 0.091 0.000 0.961 149 D HN 0.029 nan 8.370 nan 0.000 0.470 150 A N 0.193 123.002 122.820 -0.019 0.000 1.986 150 A HA -0.113 4.207 4.320 0.000 0.000 0.220 150 A C 1.151 178.727 177.584 -0.014 0.000 1.171 150 A CA 0.796 52.833 52.037 -0.000 0.000 0.640 150 A CB -0.225 18.780 19.000 0.009 0.000 0.811 150 A HN 0.119 nan 8.150 nan 0.000 0.451 151 V N 0.705 120.581 119.914 -0.063 0.000 2.334 151 V HA 0.181 4.301 4.120 0.000 0.000 0.267 151 V C -1.766 174.255 176.094 -0.123 0.000 1.040 151 V CA -0.868 61.381 62.300 -0.086 0.000 0.866 151 V CB 1.167 32.900 31.823 -0.150 0.000 1.019 151 V HN 0.217 nan 8.190 nan 0.000 0.468 152 P HA -0.017 nan 4.420 nan 0.000 0.222 152 P C 1.553 178.745 177.300 -0.180 0.000 1.153 152 P CA 0.812 63.847 63.100 -0.108 0.000 0.798 152 P CB 0.344 32.003 31.700 -0.068 0.000 0.796 153 S N -1.124 114.400 115.700 -0.292 0.000 2.489 153 S HA 0.025 4.495 4.470 0.000 0.000 0.228 153 S C 0.848 175.189 174.600 -0.430 0.000 0.995 153 S CA 0.459 58.349 58.200 -0.516 0.000 0.934 153 S CB -0.298 62.186 63.200 -1.193 0.000 0.771 153 S HN -0.067 nan 8.310 nan 0.000 0.522 154 V N 3.117 122.854 119.914 -0.295 0.000 2.350 154 V HA 0.209 4.329 4.120 0.000 0.000 0.276 154 V C -1.600 174.395 176.094 -0.165 0.000 1.028 154 V CA -1.688 60.485 62.300 -0.212 0.000 0.860 154 V CB 1.219 32.855 31.823 -0.311 0.000 0.990 154 V HN 0.104 nan 8.190 nan 0.000 0.453 155 P HA -0.175 nan 4.420 nan 0.000 0.214 155 P C 0.374 177.639 177.300 -0.058 0.000 1.169 155 P CA 1.083 64.142 63.100 -0.068 0.000 0.908 155 P CB -0.014 31.662 31.700 -0.039 0.000 0.791 156 K N 0.506 120.876 120.400 -0.050 0.000 2.518 156 K HA -0.049 4.271 4.320 0.000 0.000 0.276 156 K C 0.317 176.894 176.600 -0.038 0.000 0.974 156 K CA 0.681 56.952 56.287 -0.028 0.000 0.986 156 K CB 0.347 32.847 32.500 -0.000 0.000 0.901 156 K HN 0.091 nan 8.250 nan 0.000 0.497 157 K N 1.072 121.472 120.400 0.002 0.000 2.425 157 K HA 0.026 4.346 4.320 0.000 0.000 0.201 157 K C 0.009 176.646 176.600 0.062 0.000 1.128 157 K CA -0.198 56.106 56.287 0.029 0.000 1.000 157 K CB 0.592 33.117 32.500 0.041 0.000 0.961 157 K HN 0.524 nan 8.250 nan 0.000 0.555 158 K N 3.291 123.721 120.400 0.051 0.000 2.419 158 K HA 0.080 4.400 4.320 0.000 0.000 0.282 158 K C -2.574 174.080 176.600 0.089 0.000 1.056 158 K CA -1.596 54.729 56.287 0.062 0.000 1.035 158 K CB 0.406 32.935 32.500 0.048 0.000 0.921 158 K HN -0.233 nan 8.250 nan 0.000 0.472 159 P HA -0.014 nan 4.420 nan 0.000 0.270 159 P C -1.168 176.227 177.300 0.157 0.000 1.227 159 P CA 0.035 63.236 63.100 0.167 0.000 0.788 159 P CB 0.488 32.280 31.700 0.154 0.000 0.926 160 D N 0.554 121.071 120.400 0.195 0.000 2.454 160 D HA 0.214 4.854 4.640 0.000 0.000 0.247 160 D C -0.379 176.008 176.300 0.145 0.000 1.129 160 D CA -0.164 53.923 54.000 0.145 0.000 0.877 160 D CB 0.906 41.781 40.800 0.126 0.000 1.082 160 D HN -0.046 nan 8.370 nan 0.000 0.537 161 V N 3.389 123.388 119.914 0.141 0.000 2.881 161 V HA 0.553 4.673 4.120 0.000 0.000 0.303 161 V C 0.686 176.853 176.094 0.122 0.000 1.070 161 V CA -0.119 62.273 62.300 0.152 0.000 1.074 161 V CB 1.039 32.949 31.823 0.145 0.000 1.012 161 V HN 0.523 nan 8.190 nan 0.000 0.482 162 M N 0.989 120.668 119.600 0.132 0.000 2.755 162 M HA 0.575 5.055 4.480 0.000 0.000 0.276 162 M C -1.326 175.070 176.300 0.161 0.000 1.129 162 M CA -0.662 54.725 55.300 0.145 0.000 0.832 162 M CB 2.132 34.817 32.600 0.142 0.000 1.700 162 M HN 0.541 nan 8.290 nan 0.000 0.518 163 E N 0.670 120.992 120.200 0.203 0.000 2.204 163 E HA 0.713 5.063 4.350 0.000 0.000 0.276 163 E C -1.321 175.401 176.600 0.204 0.000 0.974 163 E CA -0.407 56.098 56.400 0.174 0.000 0.815 163 E CB 1.980 31.799 29.700 0.197 0.000 1.119 163 E HN 0.685 nan 8.360 nan 0.000 0.393 164 T N 3.740 118.277 114.554 -0.027 0.000 3.066 164 T HA 0.221 4.571 4.350 0.000 0.000 0.318 164 T C -0.346 173.941 174.700 -0.689 0.000 0.979 164 T CA -0.651 61.249 62.100 -0.334 0.000 1.025 164 T CB 0.861 69.721 68.868 -0.014 0.000 1.002 164 T HN 0.484 nan 8.240 nan 0.000 0.453 165 R N 2.276 121.938 120.500 -1.397 0.000 2.758 165 R HA 0.296 4.636 4.340 0.000 0.000 0.263 165 R C -0.736 175.214 176.300 -0.583 0.000 1.010 165 R CA 0.117 55.632 56.100 -0.976 0.000 1.114 165 R CB 0.288 29.814 30.300 -1.289 0.000 0.985 165 R HN 0.386 nan 8.270 nan 0.000 0.439 166 V N 3.730 123.438 119.914 -0.344 0.000 2.384 166 V HA 0.524 4.644 4.120 0.000 0.000 0.287 166 V C 0.607 176.605 176.094 -0.159 0.000 1.020 166 V CA -0.231 61.950 62.300 -0.198 0.000 0.850 166 V CB 1.355 33.108 31.823 -0.117 0.000 0.987 166 V HN 0.966 nan 8.190 nan 0.000 0.436 167 G N 2.016 110.738 108.800 -0.130 0.000 2.511 167 G HA2 0.868 4.828 3.960 0.000 0.000 0.318 167 G HA3 0.868 4.828 3.960 0.000 0.000 0.318 167 G C 0.034 174.878 174.900 -0.094 0.000 1.210 167 G CA 0.009 45.049 45.100 -0.100 0.000 0.969 167 G HN 1.186 nan 8.290 nan 0.000 0.484 168 G N -0.936 107.813 108.800 -0.085 0.000 2.520 168 G HA2 0.526 4.486 3.960 0.000 0.000 0.067 168 G HA3 0.526 4.486 3.960 0.000 0.000 0.067 168 G C 0.615 175.467 174.900 -0.080 0.000 0.977 168 G CA 0.652 45.692 45.100 -0.100 0.000 1.152 168 G HN 1.384 nan 8.290 nan 0.000 0.479 169 G N 0.333 109.085 108.800 -0.081 0.000 2.935 169 G HA2 0.488 4.448 3.960 0.000 0.000 0.157 169 G HA3 0.488 4.448 3.960 0.000 0.000 0.157 169 G C 0.901 175.778 174.900 -0.038 0.000 1.712 169 G CA 1.343 46.409 45.100 -0.056 0.000 1.071 169 G HN 1.794 nan 8.290 nan 0.000 0.539 170 S N -0.420 115.269 115.700 -0.019 0.000 2.584 170 S HA 0.264 4.734 4.470 0.000 0.000 0.273 170 S C 1.690 176.285 174.600 -0.008 0.000 1.311 170 S CA -0.004 58.195 58.200 -0.001 0.000 1.034 170 S CB 1.544 64.762 63.200 0.029 0.000 0.939 170 S HN 1.254 nan 8.310 nan 0.000 0.513 171 V N 1.002 120.892 119.914 -0.039 0.000 2.250 171 V HA -0.242 3.878 4.120 0.000 0.000 0.253 171 V C 2.271 178.340 176.094 -0.043 0.000 1.065 171 V CA 2.405 64.632 62.300 -0.121 0.000 1.039 171 V CB -2.128 29.483 31.823 -0.353 0.000 0.647 171 V HN 0.871 nan 8.190 nan 0.000 0.446 172 S N 0.278 116.055 115.700 0.129 0.000 2.372 172 S HA -0.281 4.189 4.470 0.000 0.000 0.227 172 S C 1.814 176.468 174.600 0.090 0.000 1.044 172 S CA 2.073 60.399 58.200 0.211 0.000 1.050 172 S CB -0.727 62.603 63.200 0.218 0.000 0.901 172 S HN 0.762 nan 8.310 nan 0.000 0.447 173 D N 0.979 121.411 120.400 0.053 0.000 2.097 173 D HA -0.110 4.530 4.640 0.000 0.000 0.197 173 D C 2.220 178.539 176.300 0.032 0.000 0.984 173 D CA 1.206 55.223 54.000 0.028 0.000 0.826 173 D CB -0.164 40.637 40.800 0.001 0.000 0.973 173 D HN 0.539 nan 8.370 nan 0.000 0.460 174 R N 0.978 121.485 120.500 0.012 0.000 2.236 174 R HA 0.063 4.403 4.340 0.000 0.000 0.208 174 R C 2.438 178.761 176.300 0.039 0.000 1.036 174 R CA 0.357 56.475 56.100 0.031 0.000 1.001 174 R CB -0.653 29.635 30.300 -0.019 0.000 0.896 174 R HN 0.159 nan 8.270 nan 0.000 0.464 175 L N 1.069 122.301 121.223 0.016 0.000 2.056 175 L HA -0.145 4.195 4.340 0.000 0.000 0.207 175 L C 1.284 178.167 176.870 0.022 0.000 1.078 175 L CA 1.706 56.552 54.840 0.010 0.000 0.749 175 L CB -0.219 41.854 42.059 0.024 0.000 0.901 175 L HN 0.235 nan 8.230 nan 0.000 0.433 176 D N -1.191 119.234 120.400 0.042 0.000 2.097 176 D HA -0.247 4.393 4.640 0.000 0.000 0.197 176 D C 1.894 178.216 176.300 0.037 0.000 0.984 176 D CA 1.476 55.499 54.000 0.037 0.000 0.826 176 D CB -0.240 40.587 40.800 0.045 0.000 0.973 176 D HN 0.489 nan 8.370 nan 0.000 0.460 177 H N 1.295 120.344 119.070 -0.036 0.000 2.390 177 H HA -0.101 4.455 4.556 0.000 0.000 0.298 177 H C 1.800 177.091 175.328 -0.062 0.000 1.106 177 H CA 1.945 57.963 56.048 -0.049 0.000 1.297 177 H CB -0.126 29.602 29.762 -0.057 0.000 1.375 177 H HN 0.091 nan 8.280 nan 0.000 0.509 178 A N 0.597 123.365 122.820 -0.086 0.000 1.824 178 A HA -0.113 4.207 4.320 0.000 0.000 0.215 178 A C 2.608 180.100 177.584 -0.154 0.000 1.209 178 A CA 1.534 53.481 52.037 -0.150 0.000 0.614 178 A CB -1.166 17.785 19.000 -0.081 0.000 0.852 178 A HN 0.442 nan 8.150 nan 0.000 0.447 179 L N -0.185 120.986 121.223 -0.086 0.000 2.034 179 L HA -0.332 4.008 4.340 0.000 0.000 0.217 179 L C 2.372 179.189 176.870 -0.088 0.000 1.077 179 L CA 1.891 56.691 54.840 -0.067 0.000 0.769 179 L CB -1.026 41.016 42.059 -0.027 0.000 0.890 179 L HN 0.450 nan 8.230 nan 0.000 0.435 180 D N 0.235 120.575 120.400 -0.099 0.000 2.108 180 D HA -0.220 4.420 4.640 0.000 0.000 0.190 180 D C 2.145 178.361 176.300 -0.141 0.000 0.995 180 D CA 1.691 55.629 54.000 -0.104 0.000 0.834 180 D CB -0.346 40.393 40.800 -0.102 0.000 0.967 180 D HN 0.315 nan 8.370 nan 0.000 0.446 181 I N 0.988 121.418 120.570 -0.234 0.000 2.077 181 I HA -0.357 3.813 4.170 0.000 0.000 0.231 181 I C 2.642 178.665 176.117 -0.157 0.000 1.011 181 I CA 1.235 62.395 61.300 -0.233 0.000 1.304 181 I CB -0.819 36.979 38.000 -0.337 0.000 1.019 181 I HN -0.096 nan 8.210 nan 0.000 0.388 182 V N 0.788 120.602 119.914 -0.167 0.000 2.242 182 V HA -0.379 3.741 4.120 0.000 0.000 0.257 182 V C 2.481 178.518 176.094 -0.095 0.000 1.073 182 V CA 2.377 64.596 62.300 -0.135 0.000 1.058 182 V CB -1.069 30.670 31.823 -0.140 0.000 0.664 182 V HN 0.461 nan 8.190 nan 0.000 0.451 183 E N 0.608 120.762 120.200 -0.077 0.000 2.072 183 E HA -0.285 4.065 4.350 0.000 0.000 0.218 183 E C 1.858 178.425 176.600 -0.056 0.000 1.051 183 E CA 1.965 58.333 56.400 -0.053 0.000 0.880 183 E CB -1.030 28.645 29.700 -0.042 0.000 0.783 183 E HN 0.789 nan 8.360 nan 0.000 0.473 184 D N -0.620 119.750 120.400 -0.051 0.000 2.421 184 D HA -0.206 4.434 4.640 0.000 0.000 0.195 184 D C 1.703 177.980 176.300 -0.039 0.000 1.022 184 D CA 2.240 56.217 54.000 -0.038 0.000 0.871 184 D CB -0.475 40.307 40.800 -0.030 0.000 1.026 184 D HN 0.484 nan 8.370 nan 0.000 0.462 185 G N -3.013 105.767 108.800 -0.034 0.000 3.894 185 G HA2 0.341 4.301 3.960 0.000 0.000 0.179 185 G HA3 0.341 4.301 3.960 0.000 0.000 0.179 185 G C 1.012 175.914 174.900 0.003 0.000 1.083 185 G CA 0.628 45.714 45.100 -0.024 0.000 0.841 185 G HN 0.709 nan 8.290 nan 0.000 0.598 186 G N 0.445 109.241 108.800 -0.006 0.000 2.179 186 G HA2 -0.281 3.679 3.960 0.000 0.000 0.260 186 G HA3 -0.281 3.679 3.960 0.000 0.000 0.260 186 G C 0.174 175.166 174.900 0.153 0.000 0.977 186 G CA 0.692 45.797 45.100 0.008 0.000 0.641 186 G HN 0.851 nan 8.290 nan 0.000 0.533 187 E N 2.053 122.329 120.200 0.126 0.000 2.059 187 E HA 0.275 4.625 4.350 0.000 0.000 0.262 187 E C 0.865 177.590 176.600 0.208 0.000 1.230 187 E CA -0.357 56.135 56.400 0.153 0.000 0.951 187 E CB -0.082 29.663 29.700 0.075 0.000 1.038 187 E HN 0.663 nan 8.360 nan 0.000 0.425 188 H N 1.861 120.967 119.070 0.060 0.000 2.737 188 H HA 0.824 5.380 4.556 0.000 0.000 0.358 188 H C -0.946 174.447 175.328 0.108 0.000 1.187 188 H CA -1.278 54.810 56.048 0.066 0.000 1.221 188 H CB 1.230 31.041 29.762 0.080 0.000 1.799 188 H HN 0.346 nan 8.280 nan 0.000 0.568 189 A N 0.788 123.570 122.820 -0.064 0.000 2.485 189 A HA 0.412 4.732 4.320 0.000 0.000 0.292 189 A C 1.146 178.257 177.584 -0.787 0.000 1.147 189 A CA -0.547 51.277 52.037 -0.354 0.000 0.750 189 A CB 1.692 20.575 19.000 -0.194 0.000 1.331 189 A HN 0.807 nan 8.150 nan 0.000 0.419 190 M N 0.941 119.821 119.600 -1.200 0.000 2.149 190 M HA -0.174 4.306 4.480 0.000 0.000 0.261 190 M C 1.350 177.422 176.300 -0.381 0.000 1.064 190 M CA 2.172 56.862 55.300 -1.017 0.000 1.102 190 M CB -0.398 31.753 32.600 -0.748 0.000 1.369 190 M HN 0.792 nan 8.290 nan 0.000 0.408 191 N N 0.798 119.320 118.700 -0.298 0.000 2.061 191 N HA -0.191 4.549 4.740 0.000 0.000 0.193 191 N C 1.209 176.646 175.510 -0.121 0.000 1.030 191 N CA 2.024 54.975 53.050 -0.166 0.000 0.856 191 N CB -0.790 37.612 38.487 -0.142 0.000 1.023 191 N HN 0.468 nan 8.380 nan 0.000 0.424 192 D N 0.467 120.792 120.400 -0.126 0.000 2.228 192 D HA -0.081 4.559 4.640 0.000 0.000 0.203 192 D C 1.882 178.135 176.300 -0.078 0.000 0.988 192 D CA 0.799 54.758 54.000 -0.069 0.000 0.864 192 D CB -0.038 40.753 40.800 -0.016 0.000 0.928 192 D HN 0.433 nan 8.370 nan 0.000 0.469 193 I N -2.040 118.471 120.570 -0.099 0.000 3.300 193 I HA 0.075 4.245 4.170 0.000 0.000 0.279 193 I C -0.117 175.742 176.117 -0.431 0.000 1.172 193 I CA 0.110 61.274 61.300 -0.226 0.000 1.431 193 I CB 0.424 38.332 38.000 -0.153 0.000 1.240 193 I HN -0.220 nan 8.210 nan 0.000 0.453 194 F N 1.080 120.944 119.950 -0.143 0.000 2.532 194 F HA 0.575 5.102 4.527 0.000 0.000 0.321 194 F C 0.189 175.907 175.800 -0.137 0.000 1.089 194 F CA -0.829 57.097 58.000 -0.124 0.000 0.926 194 F CB 1.323 40.238 39.000 -0.143 0.000 1.168 194 F HN -0.201 nan 8.300 nan 0.000 0.459 195 R N 1.783 122.318 120.500 0.059 0.000 2.589 195 R HA 0.842 5.182 4.340 0.000 0.000 0.293 195 R C -0.599 175.702 176.300 0.002 0.000 0.963 195 R CA -0.693 55.404 56.100 -0.003 0.000 0.905 195 R CB 1.459 31.738 30.300 -0.034 0.000 1.144 195 R HN 0.844 nan 8.270 nan 0.000 0.459 196 A N 1.988 124.794 122.820 -0.024 0.000 2.586 196 A HA 0.360 4.680 4.320 0.000 0.000 0.231 196 A C 1.275 178.836 177.584 -0.039 0.000 1.055 196 A CA 0.971 52.993 52.037 -0.026 0.000 0.756 196 A CB -0.592 18.392 19.000 -0.027 0.000 0.988 196 A HN 1.415 nan 8.150 nan 0.000 0.509 197 G N 0.754 109.523 108.800 -0.052 0.000 2.217 197 G HA2 -0.200 3.760 3.960 0.000 0.000 0.246 197 G HA3 -0.200 3.760 3.960 0.000 0.000 0.246 197 G C 0.109 174.876 174.900 -0.222 0.000 0.990 197 G CA 0.537 45.570 45.100 -0.112 0.000 0.627 197 G HN 0.911 nan 8.290 nan 0.000 0.522 198 E N -0.568 119.548 120.200 -0.139 0.000 2.314 198 E HA 0.550 4.900 4.350 0.000 0.000 0.262 198 E C -0.627 175.901 176.600 -0.120 0.000 1.093 198 E CA -0.685 55.622 56.400 -0.155 0.000 0.908 198 E CB 0.805 30.512 29.700 0.012 0.000 1.091 198 E HN 0.386 nan 8.360 nan 0.000 0.425 199 Y N 0.089 120.458 120.300 0.114 0.000 2.320 199 Y HA 0.505 5.055 4.550 0.000 0.000 0.334 199 Y C 0.242 176.248 175.900 0.176 0.000 1.055 199 Y CA -0.897 57.276 58.100 0.122 0.000 1.143 199 Y CB 1.601 40.112 38.460 0.085 0.000 1.193 199 Y HN 0.473 nan 8.280 nan 0.000 0.477 200 A N 2.508 125.557 122.820 0.382 0.000 2.435 200 A HA 0.640 4.960 4.320 0.000 0.000 0.296 200 A C -1.482 176.253 177.584 0.251 0.000 1.147 200 A CA -0.929 51.323 52.037 0.358 0.000 0.775 200 A CB 1.302 20.550 19.000 0.412 0.000 1.340 200 A HN 0.636 nan 8.150 nan 0.000 0.427 201 D N 0.267 120.804 120.400 0.229 0.000 2.185 201 D HA 0.542 5.182 4.640 0.000 0.000 0.247 201 D C -0.852 175.558 176.300 0.184 0.000 1.027 201 D CA 0.006 54.114 54.000 0.179 0.000 0.861 201 D CB 1.880 42.793 40.800 0.188 0.000 1.202 201 D HN 0.188 nan 8.370 nan 0.000 0.453 202 V N 0.841 120.790 119.914 0.059 0.000 2.540 202 V HA 0.755 4.875 4.120 0.000 0.000 0.302 202 V C 0.030 176.029 176.094 -0.157 0.000 1.035 202 V CA -0.813 61.420 62.300 -0.113 0.000 0.873 202 V CB 1.579 33.253 31.823 -0.249 0.000 0.992 202 V HN 0.719 nan 8.190 nan 0.000 0.428 203 A N 2.841 125.484 122.820 -0.295 0.000 2.322 203 A HA 1.074 5.394 4.320 0.000 0.000 0.327 203 A C 0.115 177.485 177.584 -0.356 0.000 1.134 203 A CA -0.153 51.630 52.037 -0.424 0.000 0.831 203 A CB 1.951 20.432 19.000 -0.866 0.000 1.288 203 A HN 1.674 nan 8.150 nan 0.000 0.472 204 G N -1.291 107.327 108.800 -0.304 0.000 2.377 204 G HA2 0.510 4.470 3.960 0.000 0.000 0.297 204 G HA3 0.510 4.470 3.960 0.000 0.000 0.297 204 G C -1.714 173.044 174.900 -0.237 0.000 1.547 204 G CA -0.454 44.489 45.100 -0.261 0.000 0.833 204 G HN 1.061 nan 8.290 nan 0.000 0.583 205 V N 2.236 121.992 119.914 -0.263 0.000 2.385 205 V HA 0.446 4.566 4.120 0.000 0.000 0.269 205 V C 1.334 177.273 176.094 -0.259 0.000 1.043 205 V CA 0.121 62.222 62.300 -0.331 0.000 0.906 205 V CB 0.706 32.187 31.823 -0.571 0.000 0.995 205 V HN 1.153 nan 8.190 nan 0.000 0.467 206 T N 3.417 117.859 114.554 -0.185 0.000 2.788 206 T HA 0.077 4.427 4.350 0.000 0.000 0.333 206 T C 0.149 174.806 174.700 -0.073 0.000 1.090 206 T CA -0.428 61.605 62.100 -0.111 0.000 1.094 206 T CB 0.155 68.985 68.868 -0.063 0.000 0.999 206 T HN 0.603 nan 8.240 nan 0.000 0.549 207 K N 1.022 121.400 120.400 -0.035 0.000 2.401 207 K HA 0.377 4.697 4.320 0.000 0.000 0.278 207 K C 0.891 177.504 176.600 0.022 0.000 1.018 207 K CA -0.172 56.119 56.287 0.007 0.000 0.981 207 K CB 0.313 32.809 32.500 -0.006 0.000 0.933 207 K HN 0.796 nan 8.250 nan 0.000 0.477 208 G N 1.941 110.784 108.800 0.073 0.000 2.415 208 G HA2 0.148 4.108 3.960 0.000 0.000 0.269 208 G HA3 0.148 4.108 3.960 0.000 0.000 0.269 208 G C -0.254 174.635 174.900 -0.017 0.000 1.209 208 G CA -0.571 44.550 45.100 0.034 0.000 0.835 208 G HN 0.577 nan 8.290 nan 0.000 0.534 209 K N 1.952 122.330 120.400 -0.037 0.000 2.934 209 K HA 0.337 4.657 4.320 0.000 0.000 0.210 209 K C 1.229 177.808 176.600 -0.036 0.000 1.122 209 K CA 0.032 56.299 56.287 -0.032 0.000 1.033 209 K CB 0.862 33.345 32.500 -0.027 0.000 0.779 209 K HN 0.924 nan 8.250 nan 0.000 0.459 210 G N 1.918 110.686 108.800 -0.053 0.000 2.582 210 G HA2 -0.381 3.579 3.960 0.000 0.000 0.300 210 G HA3 -0.381 3.579 3.960 0.000 0.000 0.300 210 G C 0.122 175.003 174.900 -0.032 0.000 1.300 210 G CA 0.389 45.458 45.100 -0.051 0.000 0.959 210 G HN 0.380 nan 8.290 nan 0.000 0.548 211 T N -1.381 113.162 114.554 -0.018 0.000 2.889 211 T HA 0.695 5.045 4.350 0.000 0.000 0.291 211 T C -0.225 174.479 174.700 0.007 0.000 0.995 211 T CA -0.192 61.910 62.100 0.002 0.000 1.092 211 T CB 2.007 70.881 68.868 0.009 0.000 0.954 211 T HN 0.772 nan 8.240 nan 0.000 0.506 212 Q N 0.678 120.489 119.800 0.019 0.000 2.553 212 Q HA 0.586 4.926 4.340 0.000 0.000 0.293 212 Q C 0.120 176.149 176.000 0.049 0.000 1.038 212 Q CA -0.850 54.965 55.803 0.021 0.000 0.777 212 Q CB 2.214 30.953 28.738 0.001 0.000 1.487 212 Q HN 0.988 nan 8.270 nan 0.000 0.426 213 G N 0.398 109.231 108.800 0.055 0.000 2.547 213 G HA2 0.387 4.347 3.960 0.000 0.000 0.291 213 G HA3 0.387 4.347 3.960 0.000 0.000 0.291 213 G C -1.902 173.079 174.900 0.135 0.000 1.211 213 G CA -1.087 44.066 45.100 0.088 0.000 0.950 213 G HN 0.285 nan 8.290 nan 0.000 0.504 214 P HA -0.122 nan 4.420 nan 0.000 0.215 214 P C 2.189 179.619 177.300 0.217 0.000 1.157 214 P CA 0.659 63.926 63.100 0.279 0.000 0.874 214 P CB 0.044 31.849 31.700 0.175 0.000 0.790 215 V N 0.461 120.453 119.914 0.131 0.000 2.231 215 V HA -0.327 3.793 4.120 0.000 0.000 0.250 215 V C 2.554 178.692 176.094 0.073 0.000 1.058 215 V CA 2.367 64.723 62.300 0.094 0.000 1.022 215 V CB -0.980 30.883 31.823 0.068 0.000 0.640 215 V HN 0.167 nan 8.190 nan 0.000 0.445 216 K N -0.169 120.260 120.400 0.048 0.000 1.991 216 K HA -0.182 4.138 4.320 0.000 0.000 0.207 216 K C 2.432 179.012 176.600 -0.033 0.000 1.045 216 K CA 1.588 57.879 56.287 0.007 0.000 0.937 216 K CB -0.269 32.230 32.500 -0.002 0.000 0.720 216 K HN 0.241 nan 8.250 nan 0.000 0.438 217 R N -1.028 119.444 120.500 -0.048 0.000 2.159 217 R HA -0.156 4.184 4.340 0.000 0.000 0.237 217 R C 0.608 176.634 176.300 -0.456 0.000 1.131 217 R CA 1.951 57.908 56.100 -0.238 0.000 0.982 217 R CB -0.009 30.181 30.300 -0.183 0.000 0.868 217 R HN 0.389 nan 8.270 nan 0.000 0.453 218 W N -1.582 119.717 121.300 -0.002 0.000 2.324 218 W HA 0.364 5.024 4.660 0.000 0.000 0.316 218 W C 0.550 177.064 176.519 -0.007 0.000 0.927 218 W CA 0.057 57.399 57.345 -0.006 0.000 1.438 218 W CB 0.930 30.390 29.460 0.001 0.000 1.085 218 W HN 0.186 nan 8.180 nan 0.000 0.532 219 G N 2.080 110.975 108.800 0.158 0.000 2.273 219 G HA2 -0.187 3.773 3.960 0.000 0.000 0.280 219 G HA3 -0.187 3.773 3.960 0.000 0.000 0.280 219 G C -0.095 174.870 174.900 0.108 0.000 1.047 219 G CA 0.228 45.389 45.100 0.101 0.000 0.869 219 G HN 0.473 nan 8.290 nan 0.000 0.502 220 V N -2.699 117.288 119.914 0.123 0.000 2.567 220 V HA 0.678 4.798 4.120 0.000 0.000 0.289 220 V C 0.678 176.810 176.094 0.064 0.000 1.049 220 V CA -1.202 61.151 62.300 0.087 0.000 0.969 220 V CB 1.388 33.264 31.823 0.088 0.000 0.995 220 V HN 0.453 nan 8.190 nan 0.000 0.471 221 Q N 2.518 122.345 119.800 0.045 0.000 2.386 221 Q HA 0.207 4.547 4.340 0.000 0.000 0.282 221 Q C -0.101 175.926 176.000 0.046 0.000 1.050 221 Q CA 0.104 55.931 55.803 0.040 0.000 0.918 221 Q CB 0.678 29.433 28.738 0.029 0.000 1.266 221 Q HN 0.693 nan 8.270 nan 0.000 0.423 222 K N 1.623 122.052 120.400 0.048 0.000 2.120 222 K HA 0.208 4.528 4.320 0.000 0.000 0.245 222 K C 0.117 176.755 176.600 0.063 0.000 1.024 222 K CA -0.500 55.821 56.287 0.057 0.000 0.906 222 K CB 0.488 33.020 32.500 0.053 0.000 1.051 222 K HN 0.387 nan 8.250 nan 0.000 0.491 223 R N 1.669 122.219 120.500 0.084 0.000 2.543 223 R HA 0.108 4.448 4.340 0.000 0.000 0.277 223 R C 0.120 176.485 176.300 0.109 0.000 1.074 223 R CA -0.122 56.040 56.100 0.102 0.000 1.076 223 R CB 0.447 30.838 30.300 0.152 0.000 0.993 223 R HN 0.317 nan 8.270 nan 0.000 0.459 224 K N 0.955 121.432 120.400 0.129 0.000 2.139 224 K HA 0.338 4.658 4.320 0.000 0.000 0.243 224 K C 0.941 177.618 176.600 0.127 0.000 0.983 224 K CA -0.094 56.263 56.287 0.116 0.000 0.890 224 K CB 1.391 33.950 32.500 0.098 0.000 1.090 224 K HN 0.753 nan 8.250 nan 0.000 0.445 225 G N 1.978 110.817 108.800 0.065 0.000 2.684 225 G HA2 -0.439 3.521 3.960 0.000 0.000 0.332 225 G HA3 -0.439 3.521 3.960 0.000 0.000 0.332 225 G C 1.068 175.955 174.900 -0.023 0.000 1.306 225 G CA 1.243 46.352 45.100 0.015 0.000 1.002 225 G HN 0.694 nan 8.290 nan 0.000 0.545 226 K N -0.273 120.050 120.400 -0.128 0.000 2.147 226 K HA -0.127 4.193 4.320 0.000 0.000 0.205 226 K C 2.309 178.819 176.600 -0.150 0.000 1.049 226 K CA 1.698 57.883 56.287 -0.170 0.000 0.936 226 K CB -0.260 32.086 32.500 -0.256 0.000 0.722 226 K HN 0.670 nan 8.250 nan 0.000 0.446 227 H N -0.381 118.712 119.070 0.037 0.000 2.456 227 H HA -0.058 4.498 4.556 0.000 0.000 0.296 227 H C 1.815 177.202 175.328 0.099 0.000 1.079 227 H CA 1.259 57.337 56.048 0.050 0.000 1.322 227 H CB -0.058 29.714 29.762 0.016 0.000 1.388 227 H HN 0.332 nan 8.280 nan 0.000 0.538 228 A N 0.820 123.741 122.820 0.168 0.000 2.168 228 A HA -0.071 4.249 4.320 0.000 0.000 0.215 228 A C 2.310 179.962 177.584 0.113 0.000 1.152 228 A CA 0.709 52.828 52.037 0.137 0.000 0.716 228 A CB -0.178 18.878 19.000 0.093 0.000 0.794 228 A HN 0.240 nan 8.150 nan 0.000 0.465 229 R N -1.289 119.271 120.500 0.099 0.000 2.365 229 R HA 0.073 4.413 4.340 0.000 0.000 0.223 229 R C 1.263 177.627 176.300 0.106 0.000 0.899 229 R CA 0.034 56.179 56.100 0.075 0.000 1.059 229 R CB 0.203 30.526 30.300 0.038 0.000 1.086 229 R HN 0.385 nan 8.270 nan 0.000 0.522 230 Q N -0.799 119.116 119.800 0.192 0.000 2.311 230 Q HA 0.092 4.432 4.340 0.000 0.000 0.203 230 Q C 1.200 177.384 176.000 0.306 0.000 0.954 230 Q CA 1.331 57.302 55.803 0.280 0.000 0.885 230 Q CB 0.763 29.713 28.738 0.354 0.000 0.963 230 Q HN 0.501 nan 8.270 nan 0.000 0.471 231 G N -2.122 106.799 108.800 0.201 0.000 2.902 231 G HA2 -0.089 3.871 3.960 0.000 0.000 0.215 231 G HA3 -0.089 3.871 3.960 0.000 0.000 0.215 231 G C -0.692 173.939 174.900 -0.449 0.000 0.976 231 G CA -0.727 44.209 45.100 -0.274 0.000 0.794 231 G HN 0.100 nan 8.290 nan 0.000 0.557 232 W N 0.838 122.154 121.300 0.026 0.000 2.475 232 W HA 0.615 5.275 4.660 0.000 0.000 0.320 232 W C 0.479 177.017 176.519 0.032 0.000 1.022 232 W CA -0.746 56.614 57.345 0.025 0.000 1.240 232 W CB 1.219 30.693 29.460 0.024 0.000 1.328 232 W HN 0.030 nan 8.180 nan 0.000 0.439 233 R N 0.947 121.552 120.500 0.174 0.000 2.167 233 R HA 0.150 4.490 4.340 0.000 0.000 0.195 233 R C 0.821 177.188 176.300 0.111 0.000 1.027 233 R CA 0.410 56.584 56.100 0.122 0.000 1.114 233 R CB 0.535 30.874 30.300 0.064 0.000 1.075 233 R HN 0.235 nan 8.270 nan 0.000 0.538 234 R N 1.240 121.799 120.500 0.098 0.000 2.881 234 R HA 0.345 4.685 4.340 0.000 0.000 0.331 234 R C -0.676 175.685 176.300 0.102 0.000 1.207 234 R CA -0.186 55.966 56.100 0.087 0.000 1.265 234 R CB 0.982 31.319 30.300 0.063 0.000 1.351 234 R HN -0.140 nan 8.270 nan 0.000 0.613 235 R N 1.560 122.144 120.500 0.141 0.000 2.513 235 R HA 0.381 4.721 4.340 0.000 0.000 0.301 235 R C 0.429 176.794 176.300 0.107 0.000 0.968 235 R CA -0.816 55.375 56.100 0.151 0.000 0.872 235 R CB 2.076 32.536 30.300 0.267 0.000 1.177 235 R HN 0.233 nan 8.270 nan 0.000 0.444 236 I N -0.591 120.017 120.570 0.062 0.000 3.161 236 I HA 0.095 4.265 4.170 0.000 0.000 0.284 236 I C 1.372 177.478 176.117 -0.018 0.000 1.252 236 I CA 0.077 61.386 61.300 0.015 0.000 1.374 236 I CB 0.454 38.451 38.000 -0.006 0.000 1.359 236 I HN 0.681 nan 8.210 nan 0.000 0.606 237 G N 3.766 112.530 108.800 -0.059 0.000 2.639 237 G HA2 -0.210 3.750 3.960 0.000 0.000 0.216 237 G HA3 -0.210 3.750 3.960 0.000 0.000 0.216 237 G C 0.492 175.329 174.900 -0.106 0.000 1.267 237 G CA 1.135 46.170 45.100 -0.109 0.000 0.801 237 G HN 0.984 nan 8.290 nan 0.000 0.592 238 N N -0.981 117.669 118.700 -0.082 0.000 2.357 238 N HA 0.300 5.040 4.740 0.000 0.000 0.284 238 N C 0.161 175.636 175.510 -0.059 0.000 1.236 238 N CA -0.779 52.226 53.050 -0.075 0.000 0.774 238 N CB 1.722 40.161 38.487 -0.081 0.000 1.534 238 N HN 0.077 nan 8.380 nan 0.000 0.478 239 L N -0.228 120.963 121.223 -0.054 0.000 2.599 239 L HA 0.298 4.638 4.340 0.000 0.000 0.230 239 L C 0.954 177.794 176.870 -0.049 0.000 1.141 239 L CA 0.398 55.209 54.840 -0.049 0.000 0.877 239 L CB -0.686 41.349 42.059 -0.039 0.000 1.009 239 L HN 0.951 nan 8.230 nan 0.000 0.447 240 G N -0.631 108.142 108.800 -0.046 0.000 2.359 240 G HA2 0.045 4.005 3.960 0.000 0.000 0.314 240 G HA3 0.045 4.005 3.960 0.000 0.000 0.314 240 G C -2.979 171.913 174.900 -0.013 0.000 1.364 240 G CA -0.961 44.120 45.100 -0.031 0.000 0.978 240 G HN -0.193 nan 8.290 nan 0.000 0.615 241 P HA 0.101 nan 4.420 nan 0.000 0.288 241 P C 0.412 177.783 177.300 0.119 0.000 1.291 241 P CA -0.270 62.868 63.100 0.063 0.000 0.766 241 P CB 0.772 32.512 31.700 0.067 0.000 1.242 242 W N 0.224 121.509 121.300 -0.024 0.000 2.409 242 W HA 0.024 4.684 4.660 0.000 0.000 0.299 242 W C -0.180 176.328 176.519 -0.018 0.000 1.203 242 W CA 1.146 58.479 57.345 -0.020 0.000 1.298 242 W CB -0.381 29.068 29.460 -0.019 0.000 1.127 242 W HN 0.250 nan 8.180 nan 0.000 0.528 243 N N 0.943 119.813 118.700 0.284 0.000 2.258 243 N HA 0.216 4.956 4.740 0.000 0.000 0.299 243 N C -2.606 172.951 175.510 0.079 0.000 1.047 243 N CA -1.223 51.914 53.050 0.145 0.000 0.814 243 N CB 1.788 40.314 38.487 0.066 0.000 1.413 243 N HN -0.181 nan 8.380 nan 0.000 0.478 244 P HA 0.087 nan 4.420 nan 0.000 0.268 244 P C -0.244 177.100 177.300 0.074 0.000 1.204 244 P CA -0.084 63.049 63.100 0.054 0.000 0.768 244 P CB 0.560 32.276 31.700 0.028 0.000 0.842 245 S N 3.696 119.452 115.700 0.093 0.000 3.870 245 S HA 0.072 4.542 4.470 0.000 0.000 0.198 245 S C 0.700 175.326 174.600 0.044 0.000 1.336 245 S CA -0.288 57.968 58.200 0.094 0.000 1.049 245 S CB -1.044 62.229 63.200 0.121 0.000 1.412 245 S HN 0.519 nan 8.310 nan 0.000 0.448 246 R N -1.814 118.703 120.500 0.027 0.000 2.634 246 R HA 0.409 4.749 4.340 0.000 0.000 0.263 246 R C -1.818 174.481 176.300 -0.002 0.000 1.060 246 R CA -0.932 55.173 56.100 0.010 0.000 0.898 246 R CB 0.447 30.753 30.300 0.011 0.000 1.253 246 R HN -0.016 nan 8.270 nan 0.000 0.461 247 V N 2.960 122.868 119.914 -0.011 0.000 2.508 247 V HA 0.252 4.372 4.120 0.000 0.000 0.281 247 V C 0.752 176.831 176.094 -0.025 0.000 1.041 247 V CA -0.206 62.081 62.300 -0.022 0.000 1.016 247 V CB 0.818 32.626 31.823 -0.025 0.000 0.984 247 V HN 0.570 nan 8.190 nan 0.000 0.478 248 R N 2.717 123.196 120.500 -0.035 0.000 2.441 248 R HA 0.161 4.501 4.340 0.000 0.000 0.284 248 R C 1.568 177.833 176.300 -0.058 0.000 1.070 248 R CA 0.351 56.427 56.100 -0.040 0.000 1.047 248 R CB 0.948 31.222 30.300 -0.042 0.000 1.016 248 R HN 0.921 nan 8.270 nan 0.000 0.477 249 S N 0.311 115.982 115.700 -0.048 0.000 2.500 249 S HA -0.131 4.339 4.470 0.000 0.000 0.239 249 S C 1.489 176.024 174.600 -0.109 0.000 0.989 249 S CA 1.518 59.686 58.200 -0.054 0.000 0.951 249 S CB -0.268 62.919 63.200 -0.022 0.000 0.759 249 S HN 0.803 nan 8.310 nan 0.000 0.523 250 T N 0.233 114.713 114.554 -0.123 0.000 3.088 250 T HA 0.191 4.541 4.350 0.000 0.000 0.259 250 T C 0.758 175.288 174.700 -0.285 0.000 1.122 250 T CA 0.260 62.249 62.100 -0.184 0.000 1.095 250 T CB -0.867 67.929 68.868 -0.120 0.000 0.930 250 T HN 0.593 nan 8.240 nan 0.000 0.508 251 V N 1.391 121.161 119.914 -0.240 0.000 2.521 251 V HA 0.387 4.507 4.120 0.000 0.000 0.286 251 V C -2.466 173.377 176.094 -0.418 0.000 1.034 251 V CA -2.518 59.627 62.300 -0.260 0.000 1.045 251 V CB 0.272 32.002 31.823 -0.155 0.000 0.974 251 V HN 0.096 nan 8.190 nan 0.000 0.480 252 P HA 0.168 nan 4.420 nan 0.000 0.259 252 P C -0.589 176.501 177.300 -0.349 0.000 1.211 252 P CA 0.451 63.059 63.100 -0.821 0.000 0.810 252 P CB 0.376 31.786 31.700 -0.482 0.000 0.815 253 Q N 0.862 120.519 119.800 -0.238 0.000 2.496 253 Q HA 0.275 4.615 4.340 0.000 0.000 0.286 253 Q C 0.033 176.184 176.000 0.253 0.000 1.103 253 Q CA -1.023 54.805 55.803 0.042 0.000 0.813 253 Q CB 1.755 30.503 28.738 0.018 0.000 1.444 253 Q HN 0.459 nan 8.270 nan 0.000 0.443 254 Q N 0.288 120.194 119.800 0.177 0.000 2.454 254 Q HA 0.416 4.756 4.340 0.000 0.000 0.247 254 Q C -0.467 175.632 176.000 0.165 0.000 1.028 254 Q CA 0.827 56.731 55.803 0.167 0.000 0.910 254 Q CB 0.647 29.446 28.738 0.102 0.000 1.276 254 Q HN 0.795 nan 8.270 nan 0.000 0.489 255 G N 1.547 110.425 108.800 0.130 0.000 2.343 255 G HA2 -0.036 3.924 3.960 0.000 0.000 0.289 255 G HA3 -0.036 3.924 3.960 0.000 0.000 0.289 255 G C -1.533 173.417 174.900 0.083 0.000 1.295 255 G CA -0.848 44.319 45.100 0.112 0.000 0.869 255 G HN 0.535 nan 8.290 nan 0.000 0.522 256 Q N 1.004 120.854 119.800 0.084 0.000 2.274 256 Q HA 0.407 4.747 4.340 0.000 0.000 0.280 256 Q C 0.217 176.274 176.000 0.095 0.000 1.047 256 Q CA 0.889 56.728 55.803 0.059 0.000 0.907 256 Q CB 0.508 29.282 28.738 0.061 0.000 1.171 256 Q HN 0.892 nan 8.270 nan 0.000 0.381 257 T N -0.158 114.416 114.554 0.035 0.000 2.848 257 T HA 0.772 5.122 4.350 0.000 0.000 0.285 257 T C 0.141 174.823 174.700 -0.029 0.000 0.995 257 T CA -0.081 62.065 62.100 0.077 0.000 0.970 257 T CB 1.848 70.710 68.868 -0.010 0.000 0.976 257 T HN 0.807 nan 8.240 nan 0.000 0.441 258 G N 1.403 110.176 108.800 -0.045 0.000 2.655 258 G HA2 0.184 4.144 3.960 0.000 0.000 0.680 258 G HA3 0.184 4.144 3.960 0.000 0.000 0.680 258 G C -0.370 174.270 174.900 -0.433 0.000 1.302 258 G CA -0.118 44.893 45.100 -0.148 0.000 0.872 258 G HN 2.015 nan 8.290 nan 0.000 0.540 259 Y N -0.049 120.050 120.300 -0.334 0.000 3.168 259 Y HA -0.223 4.327 4.550 0.000 0.000 0.207 259 Y C 0.520 176.199 175.900 -0.369 0.000 1.280 259 Y CA 1.910 59.834 58.100 -0.293 0.000 1.235 259 Y CB -1.664 36.646 38.460 -0.250 0.000 1.370 259 Y HN 0.910 nan 8.280 nan 0.000 0.537 260 H N -0.411 118.594 119.070 -0.108 0.000 2.679 260 H HA 0.448 5.004 4.556 0.000 0.000 0.367 260 H C -0.175 175.057 175.328 -0.159 0.000 1.162 260 H CA -0.649 55.339 56.048 -0.100 0.000 1.181 260 H CB 1.167 30.895 29.762 -0.056 0.000 1.693 260 H HN 0.380 nan 8.280 nan 0.000 0.538 261 Q N 2.443 122.239 119.800 -0.007 0.000 2.314 261 Q HA 0.268 4.608 4.340 0.000 0.000 0.258 261 Q C -0.723 175.256 176.000 -0.036 0.000 0.954 261 Q CA -0.551 55.198 55.803 -0.090 0.000 0.890 261 Q CB 0.574 29.243 28.738 -0.115 0.000 1.210 261 Q HN 0.481 nan 8.270 nan 0.000 0.410 262 R N 2.690 123.139 120.500 -0.085 0.000 2.621 262 R HA 0.388 4.728 4.340 0.000 0.000 0.284 262 R C -1.352 174.887 176.300 -0.103 0.000 0.998 262 R CA -0.667 55.411 56.100 -0.037 0.000 0.895 262 R CB 2.375 32.649 30.300 -0.044 0.000 1.195 262 R HN 0.646 nan 8.270 nan 0.000 0.450 263 T N 2.153 116.669 114.554 -0.062 0.000 2.893 263 T HA 0.245 4.595 4.350 0.000 0.000 0.324 263 T C -0.266 174.423 174.700 -0.018 0.000 1.082 263 T CA -0.448 61.598 62.100 -0.090 0.000 0.983 263 T CB 0.916 69.731 68.868 -0.089 0.000 1.005 263 T HN 0.297 nan 8.240 nan 0.000 0.475 264 E N 3.267 123.449 120.200 -0.031 0.000 2.089 264 E HA 0.272 4.622 4.350 0.000 0.000 0.284 264 E C -0.198 176.409 176.600 0.012 0.000 1.023 264 E CA -0.679 55.716 56.400 -0.009 0.000 0.819 264 E CB 0.586 30.267 29.700 -0.031 0.000 1.076 264 E HN 0.324 nan 8.360 nan 0.000 0.396 265 L N 3.092 124.326 121.223 0.019 0.000 2.473 265 L HA -0.036 4.304 4.340 0.000 0.000 0.265 265 L C 0.595 177.466 176.870 0.003 0.000 1.243 265 L CA 0.262 55.116 54.840 0.023 0.000 0.822 265 L CB 0.026 42.090 42.059 0.009 0.000 1.101 265 L HN 0.545 nan 8.230 nan 0.000 0.507 266 N N 0.566 119.265 118.700 -0.001 0.000 2.696 266 N HA -0.210 4.530 4.740 0.000 0.000 0.271 266 N C -0.768 174.712 175.510 -0.050 0.000 0.997 266 N CA 0.786 53.792 53.050 -0.075 0.000 0.801 266 N CB -0.936 37.403 38.487 -0.248 0.000 0.913 266 N HN 0.383 nan 8.380 nan 0.000 0.557 267 K N 1.120 121.582 120.400 0.104 0.000 2.234 267 K HA 0.202 4.522 4.320 0.000 0.000 0.277 267 K C 0.732 177.523 176.600 0.318 0.000 1.038 267 K CA -0.460 55.917 56.287 0.149 0.000 0.888 267 K CB 1.785 34.358 32.500 0.121 0.000 1.091 267 K HN 0.272 nan 8.250 nan 0.000 0.467 268 R N 3.902 124.630 120.500 0.381 0.000 2.347 268 R HA 0.178 4.518 4.340 0.000 0.000 0.304 268 R C -0.311 176.109 176.300 0.201 0.000 1.072 268 R CA -0.383 55.973 56.100 0.427 0.000 0.980 268 R CB 0.369 30.951 30.300 0.471 0.000 0.986 268 R HN 0.495 nan 8.270 nan 0.000 0.448 269 L N 6.699 127.997 121.223 0.126 0.000 2.325 269 L HA 0.110 4.450 4.340 0.000 0.000 0.284 269 L C 1.185 178.080 176.870 0.041 0.000 1.089 269 L CA -0.502 54.380 54.840 0.070 0.000 0.836 269 L CB 0.953 43.028 42.059 0.026 0.000 1.184 269 L HN 0.709 nan 8.230 nan 0.000 0.444 270 I N 1.282 121.885 120.570 0.055 0.000 2.584 270 I HA 0.056 4.226 4.170 0.000 0.000 0.255 270 I C 0.419 176.558 176.117 0.036 0.000 1.145 270 I CA 1.072 62.399 61.300 0.046 0.000 1.462 270 I CB -0.501 37.533 38.000 0.057 0.000 1.102 270 I HN 0.694 nan 8.210 nan 0.000 0.433 271 D N -0.513 119.913 120.400 0.043 0.000 2.747 271 D HA 0.349 4.989 4.640 0.000 0.000 0.218 271 D C -1.240 175.079 176.300 0.031 0.000 1.230 271 D CA -0.335 53.690 54.000 0.042 0.000 0.774 271 D CB 1.360 42.211 40.800 0.085 0.000 1.667 271 D HN -0.085 nan 8.370 nan 0.000 0.499 272 I N 2.958 123.491 120.570 -0.062 0.000 2.406 272 I HA 0.816 4.986 4.170 0.000 0.000 0.290 272 I C 0.875 176.810 176.117 -0.304 0.000 0.999 272 I CA -0.420 60.772 61.300 -0.180 0.000 1.124 272 I CB 1.697 39.586 38.000 -0.186 0.000 1.289 272 I HN 0.495 nan 8.210 nan 0.000 0.441 273 G N 4.685 113.082 108.800 -0.671 0.000 2.772 273 G HA2 0.594 4.554 3.960 0.000 0.000 0.284 273 G HA3 0.594 4.554 3.960 0.000 0.000 0.284 273 G C -1.811 172.569 174.900 -0.866 0.000 1.217 273 G CA -0.286 44.392 45.100 -0.702 0.000 0.831 273 G HN 0.557 nan 8.290 nan 0.000 0.523 274 E N -1.450 118.412 120.200 -0.564 0.000 2.363 274 E HA 0.521 4.871 4.350 0.000 0.000 0.281 274 E C -0.161 176.459 176.600 0.033 0.000 0.953 274 E CA 0.133 56.389 56.400 -0.240 0.000 0.778 274 E CB 1.718 31.342 29.700 -0.127 0.000 1.220 274 E HN 1.932 nan 8.360 nan 0.000 0.431 275 G N 2.891 111.799 108.800 0.180 0.000 2.265 275 G HA2 -0.057 3.904 3.960 0.000 0.000 0.246 275 G HA3 -0.057 3.904 3.960 0.000 0.000 0.246 275 G C -0.881 174.158 174.900 0.233 0.000 1.299 275 G CA 0.125 45.334 45.100 0.183 0.000 1.117 275 G HN 0.671 nan 8.290 nan 0.000 0.485 276 D N -0.688 119.807 120.400 0.159 0.000 2.599 276 D HA 0.338 4.978 4.640 0.000 0.000 0.249 276 D C 1.114 177.445 176.300 0.052 0.000 1.313 276 D CA 0.333 54.396 54.000 0.105 0.000 0.815 276 D CB 0.540 41.389 40.800 0.081 0.000 1.077 276 D HN 0.345 nan 8.370 nan 0.000 0.492 277 E N 1.364 121.607 120.200 0.071 0.000 2.085 277 E HA -0.088 4.262 4.350 0.000 0.000 0.194 277 E C -0.632 175.913 176.600 -0.091 0.000 0.994 277 E CA 1.578 57.985 56.400 0.013 0.000 0.801 277 E CB -0.988 28.758 29.700 0.076 0.000 0.743 277 E HN 0.402 nan 8.360 nan 0.000 0.453 278 P HA 0.041 nan 4.420 nan 0.000 0.245 278 P C -0.206 177.083 177.300 -0.018 0.000 1.206 278 P CA 0.514 63.481 63.100 -0.221 0.000 0.781 278 P CB 0.240 31.626 31.700 -0.523 0.000 0.994 279 T N 0.557 115.133 114.554 0.037 0.000 2.663 279 T HA 0.192 4.542 4.350 0.000 0.000 0.325 279 T C 0.549 175.128 174.700 -0.201 0.000 1.059 279 T CA 0.189 62.370 62.100 0.136 0.000 1.039 279 T CB 0.488 69.424 68.868 0.113 0.000 0.996 279 T HN -0.198 nan 8.240 nan 0.000 0.539 280 V N 0.567 120.212 119.914 -0.447 0.000 2.876 280 V HA 0.293 4.413 4.120 0.000 0.000 0.312 280 V C -0.444 175.493 176.094 -0.262 0.000 1.085 280 V CA -1.197 60.825 62.300 -0.464 0.000 0.945 280 V CB 2.182 33.528 31.823 -0.796 0.000 1.017 280 V HN 0.797 nan 8.190 nan 0.000 0.428 281 D N 2.273 122.569 120.400 -0.173 0.000 2.488 281 D HA 0.375 5.015 4.640 0.000 0.000 0.238 281 D C 1.246 177.491 176.300 -0.091 0.000 1.138 281 D CA 1.822 55.763 54.000 -0.099 0.000 0.873 281 D CB 1.116 41.876 40.800 -0.065 0.000 1.183 281 D HN 1.066 nan 8.370 nan 0.000 0.458 282 G N 1.151 109.920 108.800 -0.052 0.000 2.304 282 G HA2 -0.074 3.886 3.960 0.000 0.000 0.252 282 G HA3 -0.074 3.886 3.960 0.000 0.000 0.252 282 G C 0.672 175.561 174.900 -0.018 0.000 1.014 282 G CA 0.297 45.378 45.100 -0.031 0.000 0.619 282 G HN 1.444 nan 8.290 nan 0.000 0.525 283 G N -1.349 107.424 108.800 -0.044 0.000 2.697 283 G HA2 0.291 4.251 3.960 0.000 0.000 0.686 283 G HA3 0.291 4.251 3.960 0.000 0.000 0.686 283 G C -0.304 174.607 174.900 0.018 0.000 1.179 283 G CA -0.137 44.977 45.100 0.024 0.000 0.765 283 G HN 1.232 nan 8.290 nan 0.000 0.649 284 F N 0.443 120.449 119.950 0.094 0.000 2.578 284 F HA 0.294 4.821 4.527 0.000 0.000 0.381 284 F C 1.675 177.542 175.800 0.112 0.000 1.069 284 F CA 0.133 58.194 58.000 0.102 0.000 1.231 284 F CB 0.814 39.906 39.000 0.154 0.000 1.086 284 F HN 0.369 nan 8.300 nan 0.000 0.564 285 V N 5.995 126.023 119.914 0.191 0.000 2.509 285 V HA -0.110 4.010 4.120 0.000 0.000 0.297 285 V C 0.898 177.095 176.094 0.171 0.000 1.014 285 V CA 0.144 62.526 62.300 0.136 0.000 1.127 285 V CB -0.277 31.595 31.823 0.082 0.000 0.925 285 V HN 0.973 nan 8.190 nan 0.000 0.480 286 N N 2.279 121.063 118.700 0.140 0.000 2.909 286 N HA -0.245 4.495 4.740 0.000 0.000 0.242 286 N C 0.104 175.730 175.510 0.194 0.000 0.975 286 N CA 1.778 54.906 53.050 0.130 0.000 0.921 286 N CB -0.832 37.720 38.487 0.108 0.000 1.112 286 N HN 0.870 nan 8.380 nan 0.000 0.581 287 Y N -0.261 120.090 120.300 0.086 0.000 3.052 287 Y HA 0.550 5.100 4.550 0.000 0.000 0.176 287 Y C 1.386 177.326 175.900 0.067 0.000 0.916 287 Y CA 1.780 59.920 58.100 0.068 0.000 1.720 287 Y CB 0.297 38.801 38.460 0.073 0.000 1.299 287 Y HN 0.110 nan 8.280 nan 0.000 0.428 288 G N 0.195 109.048 108.800 0.087 0.000 2.345 288 G HA2 0.181 4.141 3.960 0.000 0.000 0.285 288 G HA3 0.181 4.141 3.960 0.000 0.000 0.285 288 G C -1.765 173.270 174.900 0.224 0.000 1.297 288 G CA -0.937 44.151 45.100 -0.020 0.000 0.875 288 G HN 0.172 nan 8.290 nan 0.000 0.506 289 E N -0.747 119.532 120.200 0.131 0.000 2.266 289 E HA 0.537 4.887 4.350 0.000 0.000 0.277 289 E C -0.384 176.341 176.600 0.209 0.000 1.018 289 E CA -0.656 55.872 56.400 0.213 0.000 0.840 289 E CB 2.537 32.304 29.700 0.112 0.000 1.082 289 E HN 0.301 nan 8.360 nan 0.000 0.395 290 V N 2.076 122.159 119.914 0.281 0.000 2.617 290 V HA 0.273 4.393 4.120 0.000 0.000 0.298 290 V C -0.365 175.822 176.094 0.156 0.000 1.048 290 V CA -0.128 62.291 62.300 0.199 0.000 0.964 290 V CB 1.591 33.504 31.823 0.150 0.000 1.004 290 V HN 0.837 nan 8.190 nan 0.000 0.466 291 D N 1.966 122.456 120.400 0.149 0.000 3.204 291 D HA 0.465 5.105 4.640 0.000 0.000 0.220 291 D C -0.341 176.036 176.300 0.129 0.000 1.451 291 D CA 0.746 54.827 54.000 0.136 0.000 1.183 291 D CB -0.100 40.757 40.800 0.095 0.000 1.348 291 D HN 0.931 nan 8.370 nan 0.000 0.664 292 G N 1.097 110.002 108.800 0.174 0.000 2.360 292 G HA2 0.369 4.329 3.960 0.000 0.000 0.276 292 G HA3 0.369 4.329 3.960 0.000 0.000 0.276 292 G C -2.989 171.981 174.900 0.117 0.000 1.256 292 G CA -0.737 44.434 45.100 0.117 0.000 0.890 292 G HN 0.070 nan 8.290 nan 0.000 0.486 293 P HA 0.432 nan 4.420 nan 0.000 0.267 293 P C -1.202 176.133 177.300 0.059 0.000 1.205 293 P CA 0.523 63.600 63.100 -0.037 0.000 0.765 293 P CB 0.123 31.820 31.700 -0.005 0.000 0.828 294 Y N -0.254 120.044 120.300 -0.003 0.000 2.670 294 Y HA 0.803 5.353 4.550 0.000 0.000 0.334 294 Y C -1.232 174.635 175.900 -0.055 0.000 1.185 294 Y CA -1.200 56.893 58.100 -0.011 0.000 1.053 294 Y CB 0.525 38.983 38.460 -0.002 0.000 1.298 294 Y HN 0.131 nan 8.280 nan 0.000 0.459 295 T N 2.738 117.473 114.554 0.303 0.000 2.916 295 T HA 0.538 4.888 4.350 0.000 0.000 0.298 295 T C -1.163 173.655 174.700 0.197 0.000 1.031 295 T CA -0.642 61.542 62.100 0.141 0.000 0.993 295 T CB 1.279 70.059 68.868 -0.146 0.000 1.045 295 T HN 0.668 nan 8.240 nan 0.000 0.454 296 L N 3.110 124.432 121.223 0.165 0.000 2.272 296 L HA 0.491 4.831 4.340 0.000 0.000 0.284 296 L C -0.365 176.561 176.870 0.094 0.000 1.045 296 L CA -0.884 54.018 54.840 0.103 0.000 0.842 296 L CB 0.985 43.096 42.059 0.086 0.000 1.224 296 L HN 0.343 nan 8.230 nan 0.000 0.430 297 V N 3.929 123.909 119.914 0.110 0.000 2.406 297 V HA 0.124 4.244 4.120 0.000 0.000 0.272 297 V C 0.610 176.760 176.094 0.093 0.000 1.043 297 V CA -0.633 61.745 62.300 0.130 0.000 0.915 297 V CB 1.457 33.385 31.823 0.175 0.000 0.988 297 V HN 0.627 nan 8.190 nan 0.000 0.466 298 K N 4.174 124.635 120.400 0.101 0.000 2.451 298 K HA 0.402 4.722 4.320 0.000 0.000 0.280 298 K C 0.830 177.471 176.600 0.068 0.000 1.020 298 K CA 1.121 57.460 56.287 0.087 0.000 1.008 298 K CB 0.010 32.576 32.500 0.109 0.000 0.917 298 K HN 1.072 nan 8.250 nan 0.000 0.478 299 G N 2.436 111.267 108.800 0.051 0.000 2.499 299 G HA2 -0.262 3.698 3.960 0.000 0.000 0.232 299 G HA3 -0.262 3.698 3.960 0.000 0.000 0.232 299 G C -0.670 174.242 174.900 0.020 0.000 1.251 299 G CA -0.115 45.005 45.100 0.033 0.000 0.917 299 G HN 0.922 nan 8.290 nan 0.000 0.580 300 S N -1.519 114.183 115.700 0.004 0.000 2.704 300 S HA 0.837 5.307 4.470 0.000 0.000 0.305 300 S C -0.602 173.979 174.600 -0.031 0.000 1.107 300 S CA -0.176 58.016 58.200 -0.013 0.000 0.993 300 S CB 2.368 65.556 63.200 -0.020 0.000 1.110 300 S HN 1.669 nan 8.310 nan 0.000 0.534 301 V N 2.478 122.361 119.914 -0.051 0.000 2.686 301 V HA 0.496 4.616 4.120 0.000 0.000 0.306 301 V C -2.333 173.704 176.094 -0.095 0.000 1.065 301 V CA -1.863 60.386 62.300 -0.084 0.000 0.894 301 V CB 1.795 33.554 31.823 -0.106 0.000 1.004 301 V HN 0.926 nan 8.190 nan 0.000 0.424 302 P HA 0.278 nan 4.420 nan 0.000 0.267 302 P C 0.271 177.501 177.300 -0.116 0.000 1.201 302 P CA 1.155 64.189 63.100 -0.110 0.000 0.775 302 P CB 0.609 32.235 31.700 -0.124 0.000 0.854 303 G N 1.982 110.723 108.800 -0.098 0.000 2.707 303 G HA2 -0.061 3.899 3.960 0.000 0.000 0.686 303 G HA3 -0.061 3.899 3.960 0.000 0.000 0.686 303 G C -3.161 171.705 174.900 -0.056 0.000 1.315 303 G CA -0.596 44.452 45.100 -0.086 0.000 0.832 303 G HN 0.636 nan 8.290 nan 0.000 0.573 304 P HA 0.408 nan 4.420 nan 0.000 0.284 304 P C -0.825 176.469 177.300 -0.009 0.000 1.287 304 P CA -0.616 62.480 63.100 -0.007 0.000 0.824 304 P CB 0.943 32.656 31.700 0.021 0.000 1.180 305 D N 0.727 121.127 120.400 0.001 0.000 2.424 305 D HA 0.059 4.699 4.640 0.000 0.000 0.244 305 D C 0.755 177.114 176.300 0.098 0.000 1.134 305 D CA 0.492 54.480 54.000 -0.021 0.000 0.881 305 D CB 0.351 41.147 40.800 -0.007 0.000 1.191 305 D HN 0.440 nan 8.370 nan 0.000 0.445 306 K N -0.479 120.005 120.400 0.140 0.000 3.582 306 K HA -0.170 4.150 4.320 0.000 0.000 0.257 306 K C 0.675 177.436 176.600 0.269 0.000 1.145 306 K CA 0.481 56.943 56.287 0.292 0.000 1.005 306 K CB -0.706 31.939 32.500 0.241 0.000 1.309 306 K HN 0.362 nan 8.250 nan 0.000 0.540 307 R N 1.744 122.325 120.500 0.136 0.000 2.582 307 R HA 0.288 4.628 4.340 0.000 0.000 0.271 307 R C -0.346 175.947 176.300 -0.012 0.000 1.078 307 R CA -0.457 55.690 56.100 0.079 0.000 1.127 307 R CB 0.463 30.756 30.300 -0.012 0.000 1.038 307 R HN 0.116 nan 8.270 nan 0.000 0.500 308 L N 5.291 126.439 121.223 -0.125 0.000 2.360 308 L HA 0.226 4.566 4.340 0.000 0.000 0.276 308 L C -0.803 175.871 176.870 -0.326 0.000 1.121 308 L CA 0.070 54.644 54.840 -0.444 0.000 0.845 308 L CB 1.111 42.947 42.059 -0.371 0.000 1.143 308 L HN 0.402 nan 8.230 nan 0.000 0.452 309 V N 3.359 123.056 119.914 -0.362 0.000 2.864 309 V HA 0.763 4.883 4.120 0.000 0.000 0.314 309 V C -0.421 175.476 176.094 -0.328 0.000 1.073 309 V CA -0.952 61.144 62.300 -0.340 0.000 0.956 309 V CB 1.903 33.504 31.823 -0.371 0.000 1.023 309 V HN 0.820 nan 8.190 nan 0.000 0.435 310 R N 2.281 122.594 120.500 -0.312 0.000 2.670 310 R HA 0.684 5.024 4.340 0.000 0.000 0.289 310 R C -1.695 174.575 176.300 -0.050 0.000 0.965 310 R CA -0.412 55.658 56.100 -0.049 0.000 0.899 310 R CB 2.220 32.636 30.300 0.193 0.000 1.173 310 R HN 0.690 nan 8.270 nan 0.000 0.456 311 F N 1.193 121.280 119.950 0.229 0.000 2.483 311 F HA 0.584 5.111 4.527 0.000 0.000 0.329 311 F C 0.690 176.643 175.800 0.254 0.000 1.064 311 F CA -0.678 57.396 58.000 0.124 0.000 0.986 311 F CB 1.329 40.127 39.000 -0.338 0.000 1.218 311 F HN 0.207 nan 8.300 nan 0.000 0.484 312 R N 2.166 122.926 120.500 0.434 0.000 2.563 312 R HA 0.333 4.673 4.340 0.000 0.000 0.262 312 R C -3.521 173.002 176.300 0.372 0.000 1.128 312 R CA -1.815 54.436 56.100 0.253 0.000 0.969 312 R CB 2.187 32.106 30.300 -0.634 0.000 1.251 312 R HN 0.260 nan 8.270 nan 0.000 0.442 313 P HA -0.019 nan 4.420 nan 0.000 0.262 313 P C -0.558 176.831 177.300 0.148 0.000 1.182 313 P CA 0.375 63.591 63.100 0.194 0.000 0.761 313 P CB 0.594 32.281 31.700 -0.021 0.000 0.795 314 A N 4.028 126.958 122.820 0.184 0.000 2.550 314 A HA 0.004 4.324 4.320 0.000 0.000 0.263 314 A C 1.507 179.140 177.584 0.082 0.000 1.065 314 A CA 0.273 52.393 52.037 0.138 0.000 0.786 314 A CB -0.736 18.370 19.000 0.177 0.000 0.985 314 A HN 0.592 nan 8.150 nan 0.000 0.518 315 V N 1.376 121.321 119.914 0.050 0.000 3.141 315 V HA 0.083 4.204 4.120 0.000 0.000 0.265 315 V C 0.848 176.959 176.094 0.028 0.000 1.126 315 V CA 1.407 63.725 62.300 0.030 0.000 1.141 315 V CB -1.160 30.668 31.823 0.007 0.000 0.743 315 V HN 0.961 nan 8.190 nan 0.000 0.492 316 R N -0.495 120.024 120.500 0.032 0.000 2.984 316 R HA 0.575 4.915 4.340 0.000 0.000 0.252 316 R C -3.460 172.853 176.300 0.021 0.000 1.842 316 R CA -1.287 54.826 56.100 0.022 0.000 1.389 316 R CB 0.588 30.892 30.300 0.008 0.000 1.454 316 R HN 0.235 nan 8.270 nan 0.000 0.578 317 P HA 0.368 nan 4.420 nan 0.000 0.285 317 P C -0.413 176.896 177.300 0.016 0.000 1.269 317 P CA -0.795 62.330 63.100 0.041 0.000 0.844 317 P CB 1.074 32.862 31.700 0.147 0.000 1.094 318 N N -0.451 118.232 118.700 -0.029 0.000 2.407 318 N HA 0.081 4.821 4.740 0.000 0.000 0.182 318 N C -0.344 175.185 175.510 0.031 0.000 1.079 318 N CA 0.736 53.777 53.050 -0.014 0.000 0.882 318 N CB 0.380 38.836 38.487 -0.052 0.000 1.106 318 N HN 0.462 nan 8.380 nan 0.000 0.461 319 D N 0.545 120.994 120.400 0.081 0.000 2.350 319 D HA 0.182 4.822 4.640 0.000 0.000 0.238 319 D C -0.252 176.208 176.300 0.267 0.000 0.989 319 D CA -0.375 53.737 54.000 0.188 0.000 0.921 319 D CB 1.908 42.853 40.800 0.243 0.000 1.297 319 D HN -0.168 nan 8.370 nan 0.000 0.490 320 Q N 0.823 120.722 119.800 0.164 0.000 2.340 320 Q HA 0.320 4.660 4.340 0.000 0.000 0.249 320 Q C -2.482 173.545 176.000 0.045 0.000 0.957 320 Q CA -1.136 54.725 55.803 0.095 0.000 0.882 320 Q CB 0.736 29.506 28.738 0.053 0.000 1.235 320 Q HN 0.032 nan 8.270 nan 0.000 0.439 321 P HA 0.213 nan 4.420 nan 0.000 0.271 321 P C -1.284 175.961 177.300 -0.093 0.000 1.218 321 P CA -0.006 63.011 63.100 -0.139 0.000 0.780 321 P CB 0.643 32.274 31.700 -0.115 0.000 0.901 322 R N 1.936 122.362 120.500 -0.124 0.000 2.687 322 R HA 0.291 4.631 4.340 0.000 0.000 0.264 322 R C -0.299 175.955 176.300 -0.077 0.000 1.715 322 R CA -0.324 55.734 56.100 -0.068 0.000 1.633 322 R CB 0.008 30.285 30.300 -0.039 0.000 1.353 322 R HN 0.387 nan 8.270 nan 0.000 0.653 323 L N 1.348 122.528 121.223 -0.072 0.000 2.498 323 L HA -0.082 4.258 4.340 0.000 0.000 0.293 323 L C 0.310 177.155 176.870 -0.041 0.000 1.271 323 L CA 0.419 55.222 54.840 -0.062 0.000 0.831 323 L CB 0.269 42.298 42.059 -0.051 0.000 1.091 323 L HN 0.617 nan 8.230 nan 0.000 0.535 324 D N 0.482 120.861 120.400 -0.036 0.000 3.061 324 D HA -0.132 4.508 4.640 0.000 0.000 0.203 324 D C -2.064 174.228 176.300 -0.012 0.000 1.245 324 D CA 0.030 54.017 54.000 -0.022 0.000 0.812 324 D CB -0.761 40.027 40.800 -0.020 0.000 0.857 324 D HN 0.347 nan 8.370 nan 0.000 0.387 325 P HA 0.066 nan 4.420 nan 0.000 0.272 325 P C 0.051 177.359 177.300 0.014 0.000 1.230 325 P CA -0.123 62.980 63.100 0.005 0.000 0.788 325 P CB 0.762 32.469 31.700 0.012 0.000 0.949 326 E N 0.824 121.037 120.200 0.020 0.000 2.167 326 E HA 0.268 4.618 4.350 0.000 0.000 0.284 326 E C -1.192 175.431 176.600 0.037 0.000 1.016 326 E CA -0.571 55.845 56.400 0.026 0.000 0.817 326 E CB 0.519 30.235 29.700 0.025 0.000 1.080 326 E HN 0.065 nan 8.360 nan 0.000 0.397 327 V N 7.029 126.968 119.914 0.041 0.000 2.277 327 V HA 0.209 4.329 4.120 0.000 0.000 0.269 327 V C 1.112 177.248 176.094 0.070 0.000 1.036 327 V CA -0.356 61.974 62.300 0.051 0.000 0.821 327 V CB 0.775 32.620 31.823 0.037 0.000 1.052 327 V HN 0.751 nan 8.190 nan 0.000 0.462 328 R N 2.562 123.117 120.500 0.091 0.000 2.316 328 R HA 0.078 4.418 4.340 0.000 0.000 0.202 328 R C -0.318 176.110 176.300 0.213 0.000 1.029 328 R CA 0.628 56.797 56.100 0.115 0.000 1.018 328 R CB 0.179 30.535 30.300 0.093 0.000 0.888 328 R HN 0.633 nan 8.270 nan 0.000 0.471 329 Y N -1.375 118.937 120.300 0.020 0.000 2.457 329 Y HA 0.210 4.760 4.550 0.000 0.000 0.322 329 Y C -1.868 174.027 175.900 -0.009 0.000 1.218 329 Y CA -1.338 56.767 58.100 0.010 0.000 1.116 329 Y CB 1.276 39.748 38.460 0.020 0.000 1.335 329 Y HN -0.362 nan 8.280 nan 0.000 0.452 330 V N 4.612 123.996 119.914 -0.884 0.000 2.483 330 V HA 0.425 4.545 4.120 0.000 0.000 0.297 330 V C -0.229 175.155 176.094 -1.183 0.000 1.027 330 V CA -0.859 60.962 62.300 -0.798 0.000 0.855 330 V CB 1.727 33.337 31.823 -0.355 0.000 0.995 330 V HN 0.793 nan 8.190 nan 0.000 0.424 331 S N 3.786 118.850 115.700 -1.060 0.000 2.510 331 S HA 0.235 4.705 4.470 0.000 0.000 0.279 331 S C 0.839 175.195 174.600 -0.406 0.000 1.284 331 S CA -0.290 57.464 58.200 -0.744 0.000 1.059 331 S CB 0.142 62.765 63.200 -0.961 0.000 0.901 331 S HN 0.762 nan 8.310 nan 0.000 0.491 332 N N 2.894 121.460 118.700 -0.223 0.000 2.184 332 N HA 0.045 4.785 4.740 0.000 0.000 0.206 332 N C -0.002 175.432 175.510 -0.128 0.000 1.151 332 N CA -0.085 52.864 53.050 -0.168 0.000 0.878 332 N CB 0.431 38.858 38.487 -0.100 0.000 1.014 332 N HN 0.780 nan 8.380 nan 0.000 0.512 333 E N 1.619 121.767 120.200 -0.085 0.000 2.452 333 E HA -0.024 4.326 4.350 0.000 0.000 0.261 333 E C -0.076 176.475 176.600 -0.082 0.000 0.987 333 E CA 0.068 56.443 56.400 -0.043 0.000 0.926 333 E CB 0.652 30.365 29.700 0.022 0.000 0.934 333 E HN -0.057 nan 8.360 nan 0.000 0.452 334 S N 3.406 119.066 115.700 -0.067 0.000 2.563 334 S HA -0.058 4.412 4.470 0.000 0.000 0.294 334 S C 0.545 175.103 174.600 -0.070 0.000 1.279 334 S CA -0.267 57.885 58.200 -0.081 0.000 1.069 334 S CB 0.183 63.353 63.200 -0.049 0.000 0.828 334 S HN 0.559 nan 8.310 nan 0.000 0.497 335 N N 3.338 121.979 118.700 -0.098 0.000 2.434 335 N HA 0.090 4.830 4.740 0.000 0.000 0.196 335 N C -0.506 174.988 175.510 -0.027 0.000 1.183 335 N CA 0.343 53.355 53.050 -0.064 0.000 0.849 335 N CB 0.178 38.611 38.487 -0.091 0.000 0.992 335 N HN 0.637 nan 8.380 nan 0.000 0.460 336 Q N -0.090 119.695 119.800 -0.024 0.000 2.394 336 Q HA 0.628 4.968 4.340 0.000 0.000 0.259 336 Q C 0.123 176.120 176.000 -0.005 0.000 1.021 336 Q CA -0.694 55.104 55.803 -0.009 0.000 0.805 336 Q CB 1.663 30.396 28.738 -0.009 0.000 1.226 336 Q HN 0.209 nan 8.270 nan 0.000 0.476 337 G N 0.000 108.800 108.800 -0.000 0.000 5.446 337 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 337 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 337 G CA 0.000 45.101 45.100 0.002 0.000 0.502 337 G HN 0.000 nan 8.290 nan 0.000 0.925