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 2q0c_1_A DATA FIRST_RESID 3 DATA SEQUENCE PSPAVVGRSL VNSFKQFVSK XXXXRHVDAT YRLVLDCVAA VDPLMRLYTF DATA SEQUENCE GSTVVYGVHE KGSDVDFVVL NKTDVEDGKG GDAATQVAKG LQADILAKLA DATA SEQUENCE RVIRQKHLSW NVEEVRRTRV PVVRVKGGGA VDFDITAYRR NGVRNSALLR DATA SEQUENCE AYFEQNPPCR WLSMSIKRWS KQTGLNASVI GGSITSYGFN LMVVYYLLQR DATA SEQUENCE NHLQFVPPST IDVSRVEPLP PHLPLEEPAD EGLELGTQVL DFLHFFLHEF DATA SEQUENCE DSDKQVISLN RPGITTKEEL DWTKSAEDFA RMNGEKVHYQ WCIEDPYELN DATA SEQUENCE LNVGRNVTPL KRDFLRRHLE KARDTALLTI V 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 3 P HA 0.000 nan 4.420 nan 0.000 0.216 3 P C 0.000 177.307 177.300 0.012 0.000 1.155 3 P CA 0.000 63.106 63.100 0.011 0.000 0.800 3 P CB 0.000 31.702 31.700 0.004 0.000 0.726 4 S N -0.162 115.542 115.700 0.008 0.000 2.603 4 S HA 0.394 4.865 4.470 0.002 0.000 0.268 4 S C -1.768 172.837 174.600 0.007 0.000 1.317 4 S CA -0.705 57.501 58.200 0.009 0.000 1.012 4 S CB 0.725 63.928 63.200 0.006 0.000 0.926 4 S HN 0.182 nan 8.310 nan 0.000 0.539 5 P HA -0.194 nan 4.420 nan 0.000 0.218 5 P C 1.582 178.882 177.300 0.001 0.000 1.154 5 P CA 2.254 65.361 63.100 0.011 0.000 0.872 5 P CB -0.262 31.450 31.700 0.019 0.000 0.790 6 A N -0.780 122.039 122.820 -0.001 0.000 1.858 6 A HA -0.184 4.137 4.320 0.002 0.000 0.216 6 A C 2.282 179.857 177.584 -0.014 0.000 1.190 6 A CA 2.367 54.399 52.037 -0.008 0.000 0.617 6 A CB -1.758 17.238 19.000 -0.006 0.000 0.827 6 A HN 0.075 nan 8.150 nan 0.000 0.443 7 V N -0.369 119.539 119.914 -0.011 0.000 2.332 7 V HA -0.241 3.880 4.120 0.002 0.000 0.248 7 V C 2.454 178.537 176.094 -0.020 0.000 1.055 7 V CA 1.960 64.251 62.300 -0.014 0.000 1.038 7 V CB -1.389 30.428 31.823 -0.009 0.000 0.651 7 V HN 0.314 nan 8.190 nan 0.000 0.450 8 V N 1.542 121.445 119.914 -0.018 0.000 2.295 8 V HA -0.183 3.938 4.120 0.002 0.000 0.246 8 V C 2.792 178.866 176.094 -0.033 0.000 1.049 8 V CA 2.332 64.617 62.300 -0.026 0.000 1.024 8 V CB -1.623 30.187 31.823 -0.022 0.000 0.648 8 V HN 0.598 nan 8.190 nan 0.000 0.447 9 G N -0.187 108.595 108.800 -0.031 0.000 2.469 9 G HA2 -0.273 3.688 3.960 0.002 0.000 0.219 9 G HA3 -0.273 3.688 3.960 0.002 0.000 0.219 9 G C 1.754 176.621 174.900 -0.056 0.000 1.150 9 G CA 0.908 45.982 45.100 -0.044 0.000 0.763 9 G HN 0.445 nan 8.290 nan 0.000 0.561 10 R N 0.477 120.950 120.500 -0.045 0.000 2.075 10 R HA -0.033 4.308 4.340 0.002 0.000 0.232 10 R C 3.055 179.327 176.300 -0.046 0.000 1.126 10 R CA 1.471 57.544 56.100 -0.045 0.000 0.963 10 R CB -0.348 29.932 30.300 -0.034 0.000 0.858 10 R HN 0.450 nan 8.270 nan 0.000 0.435 11 S N 1.488 117.162 115.700 -0.043 0.000 2.383 11 S HA -0.082 4.389 4.470 0.002 0.000 0.227 11 S C 2.096 176.657 174.600 -0.065 0.000 1.026 11 S CA 0.888 59.058 58.200 -0.050 0.000 0.981 11 S CB -0.323 62.849 63.200 -0.046 0.000 0.818 11 S HN 0.171 nan 8.310 nan 0.000 0.472 12 L N 1.259 122.448 121.223 -0.056 0.000 1.994 12 L HA -0.080 4.261 4.340 0.002 0.000 0.208 12 L C 2.546 179.423 176.870 0.013 0.000 1.071 12 L CA 1.011 55.833 54.840 -0.030 0.000 0.745 12 L CB -0.814 41.249 42.059 0.006 0.000 0.892 12 L HN 0.199 nan 8.230 nan 0.000 0.431 13 V N 0.245 120.126 119.914 -0.055 0.000 2.332 13 V HA -0.300 3.821 4.120 0.002 0.000 0.248 13 V C 2.244 178.320 176.094 -0.031 0.000 1.055 13 V CA 2.163 64.404 62.300 -0.098 0.000 1.038 13 V CB -0.844 30.884 31.823 -0.159 0.000 0.651 13 V HN 0.531 nan 8.190 nan 0.000 0.450 14 N N 0.972 119.649 118.700 -0.038 0.000 2.166 14 N HA -0.176 4.565 4.740 0.002 0.000 0.186 14 N C 1.988 177.474 175.510 -0.040 0.000 1.019 14 N CA 1.805 54.837 53.050 -0.030 0.000 0.856 14 N CB -0.287 38.178 38.487 -0.036 0.000 0.993 14 N HN 0.570 nan 8.380 nan 0.000 0.426 15 S N -1.278 114.362 115.700 -0.100 0.000 2.419 15 S HA -0.091 4.380 4.470 0.002 0.000 0.233 15 S C 1.451 175.910 174.600 -0.236 0.000 1.016 15 S CA 0.696 58.770 58.200 -0.209 0.000 0.974 15 S CB -0.780 62.214 63.200 -0.343 0.000 0.786 15 S HN 0.360 nan 8.310 nan 0.000 0.492 16 F N 2.777 122.726 119.950 -0.003 0.000 2.645 16 F HA 0.332 4.860 4.527 0.002 0.000 0.300 16 F C 2.109 177.997 175.800 0.147 0.000 1.115 16 F CA -0.454 57.598 58.000 0.087 0.000 1.355 16 F CB 0.147 39.191 39.000 0.074 0.000 1.026 16 F HN 0.260 nan 8.300 nan 0.000 0.536 17 K N 0.390 120.910 120.400 0.200 0.000 2.097 17 K HA -0.244 4.077 4.320 0.002 0.000 0.206 17 K C 1.642 178.338 176.600 0.159 0.000 1.049 17 K CA 1.619 57.992 56.287 0.144 0.000 0.933 17 K CB -0.352 32.188 32.500 0.067 0.000 0.717 17 K HN 0.366 nan 8.250 nan 0.000 0.442 18 Q N -0.440 119.461 119.800 0.168 0.000 2.384 18 Q HA 0.043 4.384 4.340 0.002 0.000 0.207 18 Q C 1.585 177.694 176.000 0.181 0.000 0.904 18 Q CA -0.111 55.773 55.803 0.133 0.000 0.933 18 Q CB 0.078 28.870 28.738 0.089 0.000 1.077 18 Q HN 0.422 nan 8.270 nan 0.000 0.522 19 F N 0.286 120.331 119.950 0.159 0.000 2.146 19 F HA -0.177 4.351 4.527 0.002 0.000 0.298 19 F C 1.717 177.602 175.800 0.141 0.000 1.096 19 F CA 1.451 59.560 58.000 0.182 0.000 1.275 19 F CB -0.031 39.178 39.000 0.348 0.000 1.008 19 F HN -0.004 nan 8.300 nan 0.000 0.480 20 V N -1.686 118.314 119.914 0.144 0.000 2.548 20 V HA -0.049 4.072 4.120 0.002 0.000 0.249 20 V C 1.158 177.225 176.094 -0.044 0.000 1.055 20 V CA 0.749 63.070 62.300 0.034 0.000 1.065 20 V CB -1.604 30.341 31.823 0.204 0.000 0.681 20 V HN 0.217 nan 8.190 nan 0.000 0.462 21 S N 0.535 116.228 115.700 -0.012 0.000 2.562 21 S HA 0.337 4.808 4.470 0.002 0.000 0.281 21 S C 0.193 174.748 174.600 -0.075 0.000 1.333 21 S CA -0.382 57.801 58.200 -0.028 0.000 1.052 21 S CB 0.471 63.671 63.200 0.000 0.000 0.884 21 S HN 0.659 nan 8.310 nan 0.000 0.506 28 H N 1.714 120.768 119.070 -0.026 0.000 2.827 28 H HA 0.330 4.887 4.556 0.002 0.000 0.269 28 H C 1.047 176.353 175.328 -0.037 0.000 1.031 28 H CA 0.691 56.726 56.048 -0.022 0.000 1.202 28 H CB 0.929 30.689 29.762 -0.004 0.000 1.511 28 H HN 0.240 nan 8.280 nan 0.000 0.517 29 V N 0.368 120.251 119.914 -0.052 0.000 3.041 29 V HA -0.136 3.985 4.120 0.002 0.000 0.260 29 V C 1.551 177.637 176.094 -0.013 0.000 1.105 29 V CA 1.441 63.677 62.300 -0.106 0.000 1.125 29 V CB -0.128 31.615 31.823 -0.133 0.000 0.730 29 V HN 0.394 nan 8.190 nan 0.000 0.479 30 D N 1.432 121.823 120.400 -0.015 0.000 2.116 30 D HA -0.206 4.435 4.640 0.002 0.000 0.193 30 D C 2.254 178.584 176.300 0.050 0.000 0.998 30 D CA 1.877 55.884 54.000 0.012 0.000 0.836 30 D CB -0.328 40.465 40.800 -0.012 0.000 0.951 30 D HN 0.468 nan 8.370 nan 0.000 0.449 31 A N 0.215 123.022 122.820 -0.020 0.000 1.898 31 A HA -0.142 4.179 4.320 0.002 0.000 0.216 31 A C 2.351 179.934 177.584 -0.002 0.000 1.181 31 A CA 2.177 54.202 52.037 -0.021 0.000 0.620 31 A CB -0.859 18.090 19.000 -0.084 0.000 0.819 31 A HN 0.274 nan 8.150 nan 0.000 0.442 32 T N -1.534 113.012 114.554 -0.012 0.000 2.777 32 T HA -0.174 4.178 4.350 0.002 0.000 0.266 32 T C 1.793 176.433 174.700 -0.100 0.000 1.040 32 T CA 1.524 63.614 62.100 -0.015 0.000 1.141 32 T CB -0.507 68.378 68.868 0.028 0.000 0.868 32 T HN 0.559 nan 8.240 nan 0.000 0.444 33 Y N 2.230 122.473 120.300 -0.095 0.000 2.128 33 Y HA -0.198 4.354 4.550 0.002 0.000 0.284 33 Y C 2.619 178.389 175.900 -0.217 0.000 1.154 33 Y CA 1.379 59.382 58.100 -0.162 0.000 1.149 33 Y CB -0.123 38.337 38.460 -0.000 0.000 0.976 33 Y HN -0.010 nan 8.280 nan 0.000 0.505 34 R N -0.085 120.453 120.500 0.063 0.000 2.073 34 R HA -0.168 4.173 4.340 0.002 0.000 0.234 34 R C 2.339 178.582 176.300 -0.096 0.000 1.134 34 R CA 1.787 57.886 56.100 -0.002 0.000 0.952 34 R CB -0.581 29.753 30.300 0.055 0.000 0.850 34 R HN 0.399 nan 8.270 nan 0.000 0.433 35 L N 0.227 121.406 121.223 -0.073 0.000 2.012 35 L HA -0.219 4.122 4.340 0.002 0.000 0.210 35 L C 2.430 179.223 176.870 -0.128 0.000 1.073 35 L CA 1.248 56.069 54.840 -0.033 0.000 0.748 35 L CB -0.496 41.608 42.059 0.074 0.000 0.891 35 L HN 0.060 nan 8.230 nan 0.000 0.431 36 V N -0.301 119.404 119.914 -0.348 0.000 2.332 36 V HA -0.309 3.812 4.120 0.002 0.000 0.248 36 V C 2.378 178.214 176.094 -0.429 0.000 1.055 36 V CA 1.589 63.576 62.300 -0.521 0.000 1.038 36 V CB -0.516 30.599 31.823 -1.179 0.000 0.651 36 V HN 0.323 nan 8.190 nan 0.000 0.450 37 L N 0.332 121.265 121.223 -0.484 0.000 2.127 37 L HA -0.171 4.170 4.340 0.002 0.000 0.211 37 L C 2.045 178.812 176.870 -0.172 0.000 1.089 37 L CA 1.858 56.490 54.840 -0.347 0.000 0.757 37 L CB -1.077 40.782 42.059 -0.333 0.000 0.899 37 L HN 0.337 nan 8.230 nan 0.000 0.434 38 D N -0.690 119.635 120.400 -0.125 0.000 2.120 38 D HA -0.225 4.416 4.640 0.002 0.000 0.191 38 D C 2.305 178.570 176.300 -0.058 0.000 0.994 38 D CA 2.086 56.047 54.000 -0.065 0.000 0.838 38 D CB -0.651 40.130 40.800 -0.032 0.000 0.976 38 D HN 0.425 nan 8.370 nan 0.000 0.447 39 C N 0.553 119.824 119.300 -0.048 0.000 2.391 39 C HA -0.124 4.337 4.460 0.002 0.000 0.276 39 C C 2.999 177.963 174.990 -0.043 0.000 1.217 39 C CA 0.285 59.286 59.018 -0.029 0.000 1.766 39 C CB -1.081 26.664 27.740 0.007 0.000 2.046 39 C HN 0.184 nan 8.230 nan 0.000 0.475 40 V N 1.373 121.238 119.914 -0.081 0.000 2.343 40 V HA -0.217 3.904 4.120 0.002 0.000 0.247 40 V C 2.748 178.818 176.094 -0.040 0.000 1.051 40 V CA 2.250 64.508 62.300 -0.070 0.000 1.036 40 V CB -1.236 30.518 31.823 -0.115 0.000 0.654 40 V HN 0.625 nan 8.190 nan 0.000 0.451 41 A N -0.124 122.668 122.820 -0.046 0.000 1.969 41 A HA -0.052 4.269 4.320 0.002 0.000 0.218 41 A C 2.370 179.944 177.584 -0.016 0.000 1.169 41 A CA 1.810 53.831 52.037 -0.025 0.000 0.635 41 A CB -0.632 18.351 19.000 -0.029 0.000 0.810 41 A HN 0.571 nan 8.150 nan 0.000 0.445 42 A N -0.602 122.206 122.820 -0.021 0.000 2.015 42 A HA 0.114 4.435 4.320 0.002 0.000 0.219 42 A C 2.136 179.716 177.584 -0.007 0.000 1.163 42 A CA 1.597 53.624 52.037 -0.016 0.000 0.646 42 A CB -0.571 18.416 19.000 -0.022 0.000 0.806 42 A HN 0.330 nan 8.150 nan 0.000 0.448 43 V N -0.233 119.678 119.914 -0.004 0.000 2.256 43 V HA -0.007 4.114 4.120 0.002 0.000 0.240 43 V C 0.641 176.743 176.094 0.014 0.000 1.036 43 V CA 1.783 64.087 62.300 0.007 0.000 1.008 43 V CB -0.370 31.458 31.823 0.009 0.000 0.648 43 V HN 0.616 nan 8.190 nan 0.000 0.453 44 D N -0.830 119.579 120.400 0.016 0.000 2.616 44 D HA 0.269 4.910 4.640 0.002 0.000 0.238 44 D C -2.253 174.058 176.300 0.019 0.000 1.354 44 D CA -1.817 52.197 54.000 0.024 0.000 0.970 44 D CB 2.145 42.972 40.800 0.044 0.000 1.369 44 D HN 0.029 nan 8.370 nan 0.000 0.585 45 P HA -0.048 nan 4.420 nan 0.000 0.230 45 P C 1.180 178.492 177.300 0.021 0.000 1.158 45 P CA 0.103 63.210 63.100 0.011 0.000 0.769 45 P CB 0.526 32.230 31.700 0.007 0.000 0.807 46 L N -1.723 119.517 121.223 0.027 0.000 2.558 46 L HA 0.226 4.568 4.340 0.002 0.000 0.225 46 L C 1.377 178.279 176.870 0.053 0.000 1.128 46 L CA 0.119 54.981 54.840 0.036 0.000 0.868 46 L CB -1.280 40.797 42.059 0.030 0.000 1.006 46 L HN 0.130 nan 8.230 nan 0.000 0.454 47 M N 0.110 119.745 119.600 0.058 0.000 2.235 47 M HA 0.238 4.719 4.480 0.002 0.000 0.351 47 M C 0.116 176.468 176.300 0.088 0.000 1.178 47 M CA -0.008 55.342 55.300 0.083 0.000 1.143 47 M CB 0.965 33.614 32.600 0.081 0.000 1.530 47 M HN -0.057 nan 8.290 nan 0.000 0.461 48 R N 2.434 123.017 120.500 0.139 0.000 2.573 48 R HA 0.676 5.017 4.340 0.002 0.000 0.272 48 R C -1.484 174.946 176.300 0.216 0.000 1.009 48 R CA -0.689 55.534 56.100 0.205 0.000 1.059 48 R CB 1.223 31.734 30.300 0.352 0.000 1.112 48 R HN 0.577 nan 8.270 nan 0.000 0.517 49 L N 2.262 123.604 121.223 0.197 0.000 2.349 49 L HA 0.441 4.782 4.340 0.002 0.000 0.278 49 L C -1.687 175.398 176.870 0.358 0.000 0.996 49 L CA -0.343 54.584 54.840 0.145 0.000 0.825 49 L CB 0.877 42.739 42.059 -0.330 0.000 1.243 49 L HN 0.465 nan 8.230 nan 0.000 0.412 50 Y N 2.202 122.669 120.300 0.278 0.000 2.446 50 Y HA 0.665 5.216 4.550 0.002 0.000 0.338 50 Y C 0.463 176.631 175.900 0.447 0.000 1.055 50 Y CA -0.689 57.612 58.100 0.334 0.000 1.101 50 Y CB 2.249 40.833 38.460 0.207 0.000 1.221 50 Y HN 0.514 nan 8.280 nan 0.000 0.460 51 T N 4.648 119.478 114.554 0.460 0.000 2.902 51 T HA 0.653 5.004 4.350 0.002 0.000 0.283 51 T C -0.929 173.967 174.700 0.326 0.000 1.009 51 T CA -0.431 61.844 62.100 0.292 0.000 1.051 51 T CB 0.578 69.535 68.868 0.149 0.000 0.999 51 T HN 0.485 nan 8.240 nan 0.000 0.474 52 F N -1.082 118.857 119.950 -0.018 0.000 3.129 52 F HA 0.833 5.361 4.527 0.002 0.000 0.326 52 F C 0.370 176.128 175.800 -0.070 0.000 1.202 52 F CA -0.387 57.598 58.000 -0.024 0.000 0.929 52 F CB 0.468 39.465 39.000 -0.004 0.000 1.473 52 F HN 1.016 nan 8.300 nan 0.000 0.512 53 G N 0.781 109.597 108.800 0.027 0.000 2.642 53 G HA2 -0.067 3.894 3.960 0.002 0.000 0.231 53 G HA3 -0.067 3.894 3.960 0.002 0.000 0.231 53 G C 0.668 175.502 174.900 -0.111 0.000 1.338 53 G CA 0.875 45.910 45.100 -0.107 0.000 0.883 53 G HN 2.018 nan 8.290 nan 0.000 0.570 54 S N -1.482 114.127 115.700 -0.152 0.000 2.383 54 S HA -0.169 4.302 4.470 0.002 0.000 0.229 54 S C 2.273 176.789 174.600 -0.140 0.000 1.030 54 S CA 2.852 60.899 58.200 -0.255 0.000 1.002 54 S CB -1.007 62.103 63.200 -0.149 0.000 0.829 54 S HN 1.407 nan 8.310 nan 0.000 0.467 55 T N 2.132 116.666 114.554 -0.034 0.000 2.653 55 T HA -0.092 4.259 4.350 0.002 0.000 0.268 55 T C 1.862 176.569 174.700 0.010 0.000 1.035 55 T CA 1.750 63.872 62.100 0.037 0.000 1.154 55 T CB -0.672 68.210 68.868 0.023 0.000 0.862 55 T HN 0.313 nan 8.240 nan 0.000 0.441 56 V N 0.763 120.668 119.914 -0.014 0.000 2.407 56 V HA -0.095 4.026 4.120 0.002 0.000 0.245 56 V C 2.636 178.738 176.094 0.013 0.000 1.041 56 V CA 1.048 63.360 62.300 0.019 0.000 1.040 56 V CB -0.476 31.384 31.823 0.062 0.000 0.671 56 V HN 0.309 nan 8.190 nan 0.000 0.455 57 V N -0.638 119.247 119.914 -0.049 0.000 2.255 57 V HA -0.277 3.844 4.120 0.002 0.000 0.247 57 V C 2.219 178.280 176.094 -0.056 0.000 1.051 57 V CA 2.228 64.489 62.300 -0.064 0.000 1.018 57 V CB -0.793 30.909 31.823 -0.201 0.000 0.641 57 V HN 0.560 nan 8.190 nan 0.000 0.445 58 Y N 0.427 120.700 120.300 -0.046 0.000 2.448 58 Y HA 0.376 4.927 4.550 0.002 0.000 0.289 58 Y C 2.173 177.997 175.900 -0.126 0.000 1.114 58 Y CA 0.210 58.216 58.100 -0.156 0.000 1.235 58 Y CB -0.790 37.525 38.460 -0.243 0.000 1.045 58 Y HN 0.349 nan 8.280 nan 0.000 0.554 59 G N 0.395 109.222 108.800 0.045 0.000 2.162 59 G HA2 -0.217 3.744 3.960 0.002 0.000 0.260 59 G HA3 -0.217 3.744 3.960 0.002 0.000 0.260 59 G C -0.024 174.831 174.900 -0.074 0.000 0.976 59 G CA 0.361 45.444 45.100 -0.027 0.000 0.655 59 G HN 0.632 nan 8.290 nan 0.000 0.533 60 V N -2.710 117.222 119.914 0.030 0.000 2.789 60 V HA 0.839 4.960 4.120 0.002 0.000 0.311 60 V C -0.296 175.902 176.094 0.174 0.000 1.073 60 V CA -1.169 61.182 62.300 0.085 0.000 0.921 60 V CB 1.995 33.828 31.823 0.016 0.000 1.009 60 V HN 0.670 nan 8.190 nan 0.000 0.426 61 H N 2.362 121.491 119.070 0.098 0.000 2.594 61 H HA 0.577 5.134 4.556 0.002 0.000 0.304 61 H C -0.017 175.373 175.328 0.102 0.000 1.068 61 H CA 0.088 56.187 56.048 0.084 0.000 1.308 61 H CB 1.030 30.831 29.762 0.065 0.000 1.409 61 H HN 0.890 nan 8.280 nan 0.000 0.460 62 E N 3.232 123.239 120.200 -0.321 0.000 2.319 62 E HA 0.141 4.492 4.350 0.002 0.000 0.268 62 E C -0.223 176.210 176.600 -0.279 0.000 1.050 62 E CA -0.982 55.361 56.400 -0.094 0.000 0.878 62 E CB 0.889 30.629 29.700 0.066 0.000 1.066 62 E HN 0.368 nan 8.360 nan 0.000 0.406 63 K N 0.904 121.288 120.400 -0.026 0.000 2.379 63 K HA 0.112 4.433 4.320 0.002 0.000 0.284 63 K C 0.429 177.030 176.600 0.003 0.000 1.044 63 K CA 0.719 57.001 56.287 -0.008 0.000 0.974 63 K CB 0.683 33.219 32.500 0.059 0.000 0.962 63 K HN 0.799 nan 8.250 nan 0.000 0.474 64 G N 2.334 111.125 108.800 -0.015 0.000 2.132 64 G HA2 -0.207 3.754 3.960 0.002 0.000 0.234 64 G HA3 -0.207 3.754 3.960 0.002 0.000 0.234 64 G C -0.304 174.583 174.900 -0.022 0.000 0.989 64 G CA 0.263 45.358 45.100 -0.007 0.000 0.676 64 G HN 0.527 nan 8.290 nan 0.000 0.522 65 S N 1.059 116.723 115.700 -0.059 0.000 2.482 65 S HA 0.564 5.035 4.470 0.002 0.000 0.303 65 S C 0.100 174.715 174.600 0.023 0.000 1.091 65 S CA -0.309 57.865 58.200 -0.043 0.000 1.057 65 S CB 1.991 65.147 63.200 -0.074 0.000 1.031 65 S HN 0.577 nan 8.310 nan 0.000 0.485 66 D N 1.272 121.687 120.400 0.026 0.000 2.372 66 D HA 0.216 4.857 4.640 0.002 0.000 0.243 66 D C -0.052 176.280 176.300 0.054 0.000 1.297 66 D CA -0.288 53.741 54.000 0.048 0.000 0.958 66 D CB 0.214 41.007 40.800 -0.011 0.000 1.114 66 D HN 0.188 nan 8.370 nan 0.000 0.496 67 V N -0.423 119.468 119.914 -0.038 0.000 2.732 67 V HA 0.302 4.424 4.120 0.002 0.000 0.310 67 V C -0.037 175.734 176.094 -0.539 0.000 1.053 67 V CA -0.817 61.276 62.300 -0.346 0.000 0.957 67 V CB 1.687 33.154 31.823 -0.594 0.000 1.018 67 V HN 0.506 nan 8.190 nan 0.000 0.452 68 D N 2.219 122.144 120.400 -0.792 0.000 2.308 68 D HA 0.549 5.190 4.640 0.002 0.000 0.242 68 D C -1.200 174.520 176.300 -0.967 0.000 1.059 68 D CA 0.077 53.509 54.000 -0.947 0.000 0.830 68 D CB 2.070 41.980 40.800 -1.484 0.000 1.161 68 D HN 0.309 nan 8.370 nan 0.000 0.494 69 F N 0.758 120.587 119.950 -0.202 0.000 2.563 69 F HA 0.479 5.007 4.527 0.002 0.000 0.316 69 F C 0.027 176.037 175.800 0.350 0.000 1.076 69 F CA -1.100 56.943 58.000 0.071 0.000 0.921 69 F CB 2.337 41.304 39.000 -0.055 0.000 1.209 69 F HN -0.031 nan 8.300 nan 0.000 0.462 70 V N 3.041 123.308 119.914 0.589 0.000 2.876 70 V HA 0.649 4.770 4.120 0.002 0.000 0.312 70 V C -1.718 174.517 176.094 0.235 0.000 1.085 70 V CA -0.767 61.744 62.300 0.352 0.000 0.945 70 V CB 2.419 34.355 31.823 0.189 0.000 1.017 70 V HN 0.521 nan 8.190 nan 0.000 0.428 71 V N 7.619 127.600 119.914 0.112 0.000 2.347 71 V HA 0.575 4.696 4.120 0.002 0.000 0.280 71 V C -0.389 175.775 176.094 0.116 0.000 1.021 71 V CA -0.222 62.126 62.300 0.080 0.000 0.847 71 V CB 1.166 32.980 31.823 -0.015 0.000 0.990 71 V HN 0.757 nan 8.190 nan 0.000 0.444 72 L N 5.798 127.116 121.223 0.159 0.000 2.333 72 L HA 0.637 4.978 4.340 0.002 0.000 0.269 72 L C -0.037 176.924 176.870 0.151 0.000 1.010 72 L CA -0.819 54.107 54.840 0.143 0.000 0.818 72 L CB 2.172 44.192 42.059 -0.064 0.000 1.306 72 L HN 0.475 nan 8.230 nan 0.000 0.430 73 N N 1.013 119.778 118.700 0.108 0.000 2.493 73 N HA 0.114 4.855 4.740 0.002 0.000 0.275 73 N C 0.629 176.147 175.510 0.013 0.000 1.186 73 N CA -0.310 52.766 53.050 0.044 0.000 0.978 73 N CB 1.803 40.261 38.487 -0.048 0.000 1.184 73 N HN 0.547 nan 8.380 nan 0.000 0.487 74 K N 0.276 120.689 120.400 0.022 0.000 2.059 74 K HA -0.228 4.093 4.320 0.002 0.000 0.212 74 K C 1.447 178.040 176.600 -0.011 0.000 1.050 74 K CA 2.315 58.613 56.287 0.019 0.000 0.927 74 K CB -0.322 32.191 32.500 0.021 0.000 0.714 74 K HN 0.731 nan 8.250 nan 0.000 0.447 75 T N -1.478 113.058 114.554 -0.031 0.000 3.035 75 T HA -0.071 4.280 4.350 0.002 0.000 0.268 75 T C 1.264 175.927 174.700 -0.062 0.000 1.109 75 T CA 1.168 63.242 62.100 -0.044 0.000 1.119 75 T CB -0.187 68.649 68.868 -0.052 0.000 0.900 75 T HN 0.205 nan 8.240 nan 0.000 0.503 76 D N 1.137 121.492 120.400 -0.075 0.000 2.149 76 D HA -0.002 4.640 4.640 0.002 0.000 0.201 76 D C 2.254 178.486 176.300 -0.115 0.000 0.972 76 D CA 0.637 54.582 54.000 -0.092 0.000 0.835 76 D CB -0.184 40.568 40.800 -0.080 0.000 0.966 76 D HN 0.334 nan 8.370 nan 0.000 0.476 77 V N 1.391 121.237 119.914 -0.113 0.000 2.283 77 V HA -0.191 3.930 4.120 0.002 0.000 0.243 77 V C 2.235 178.290 176.094 -0.064 0.000 1.039 77 V CA 1.541 63.766 62.300 -0.124 0.000 1.016 77 V CB -0.485 31.298 31.823 -0.067 0.000 0.650 77 V HN 0.150 nan 8.190 nan 0.000 0.449 78 E N 0.068 120.247 120.200 -0.035 0.000 2.160 78 E HA -0.234 4.117 4.350 0.002 0.000 0.195 78 E C 1.018 177.599 176.600 -0.031 0.000 0.991 78 E CA 1.203 57.590 56.400 -0.022 0.000 0.810 78 E CB -0.161 29.530 29.700 -0.014 0.000 0.742 78 E HN 0.503 nan 8.360 nan 0.000 0.466 79 D N 0.238 120.610 120.400 -0.045 0.000 2.994 79 D HA 0.037 4.678 4.640 0.002 0.000 0.240 79 D C 1.051 177.317 176.300 -0.057 0.000 1.195 79 D CA -0.074 53.899 54.000 -0.045 0.000 0.957 79 D CB -0.154 40.617 40.800 -0.048 0.000 1.105 79 D HN 0.106 nan 8.370 nan 0.000 0.477 80 G N 0.818 109.586 108.800 -0.052 0.000 2.708 80 G HA2 -0.174 3.787 3.960 0.002 0.000 0.210 80 G HA3 -0.174 3.787 3.960 0.002 0.000 0.210 80 G C 1.084 175.939 174.900 -0.074 0.000 1.141 80 G CA 0.225 45.285 45.100 -0.067 0.000 0.788 80 G HN 0.353 nan 8.290 nan 0.000 0.531 81 K N -0.075 120.291 120.400 -0.056 0.000 2.533 81 K HA 0.167 4.488 4.320 0.002 0.000 0.202 81 K C 1.027 177.607 176.600 -0.033 0.000 1.096 81 K CA -0.278 55.981 56.287 -0.046 0.000 1.056 81 K CB 1.455 33.947 32.500 -0.013 0.000 0.890 81 K HN 0.153 nan 8.250 nan 0.000 0.552 82 G N 0.882 109.656 108.800 -0.043 0.000 2.491 82 G HA2 0.320 4.281 3.960 0.002 0.000 0.242 82 G HA3 0.320 4.281 3.960 0.002 0.000 0.242 82 G C 0.385 175.268 174.900 -0.030 0.000 1.266 82 G CA -0.197 44.886 45.100 -0.028 0.000 0.844 82 G HN 0.141 nan 8.290 nan 0.000 0.571 83 G N 0.061 108.862 108.800 0.002 0.000 2.651 83 G HA2 0.426 4.387 3.960 0.002 0.000 0.260 83 G HA3 0.426 4.387 3.960 0.002 0.000 0.260 83 G C -0.587 174.314 174.900 0.001 0.000 1.216 83 G CA -0.497 44.614 45.100 0.020 0.000 0.913 83 G HN 0.500 nan 8.290 nan 0.000 0.535 84 D N 0.315 120.722 120.400 0.011 0.000 2.303 84 D HA 0.445 5.086 4.640 0.002 0.000 0.236 84 D C 0.509 176.824 176.300 0.025 0.000 1.068 84 D CA -0.001 54.003 54.000 0.007 0.000 0.830 84 D CB 1.669 42.467 40.800 -0.004 0.000 1.109 84 D HN 0.535 nan 8.370 nan 0.000 0.496 85 A N 1.892 124.725 122.820 0.022 0.000 2.567 85 A HA 0.338 4.659 4.320 0.002 0.000 0.240 85 A C 0.728 178.334 177.584 0.036 0.000 1.053 85 A CA 0.117 52.170 52.037 0.028 0.000 0.755 85 A CB 0.200 19.213 19.000 0.022 0.000 0.978 85 A HN 0.585 nan 8.150 nan 0.000 0.507 86 A N 3.329 126.173 122.820 0.040 0.000 3.159 86 A HA 0.525 4.846 4.320 0.002 0.000 0.301 86 A C 0.787 178.395 177.584 0.040 0.000 1.271 86 A CA 0.355 52.419 52.037 0.044 0.000 0.998 86 A CB -0.745 18.286 19.000 0.052 0.000 1.101 86 A HN 1.292 nan 8.150 nan 0.000 0.610 87 T N -4.058 110.518 114.554 0.037 0.000 2.949 87 T HA 0.364 4.715 4.350 0.002 0.000 0.287 87 T C 0.704 175.424 174.700 0.034 0.000 1.034 87 T CA -0.505 61.615 62.100 0.033 0.000 1.018 87 T CB 1.188 70.073 68.868 0.029 0.000 1.135 87 T HN 0.053 nan 8.240 nan 0.000 0.532 88 Q N 0.185 120.003 119.800 0.030 0.000 2.172 88 Q HA -0.012 4.329 4.340 0.002 0.000 0.200 88 Q C 2.343 178.363 176.000 0.033 0.000 0.964 88 Q CA 1.506 57.327 55.803 0.030 0.000 0.855 88 Q CB -0.690 28.063 28.738 0.025 0.000 0.918 88 Q HN 0.706 nan 8.270 nan 0.000 0.444 89 V N -0.666 119.267 119.914 0.031 0.000 2.379 89 V HA -0.066 4.056 4.120 0.002 0.000 0.245 89 V C 2.102 178.224 176.094 0.047 0.000 1.044 89 V CA 1.756 64.076 62.300 0.034 0.000 1.036 89 V CB -0.847 30.992 31.823 0.026 0.000 0.664 89 V HN 0.191 nan 8.190 nan 0.000 0.453 90 A N 0.476 123.324 122.820 0.046 0.000 1.869 90 A HA -0.314 4.007 4.320 0.002 0.000 0.218 90 A C 2.423 180.055 177.584 0.080 0.000 1.203 90 A CA 2.706 54.782 52.037 0.065 0.000 0.638 90 A CB -0.973 18.059 19.000 0.054 0.000 0.831 90 A HN 0.632 nan 8.150 nan 0.000 0.450 91 K N -0.920 119.516 120.400 0.059 0.000 2.063 91 K HA -0.157 4.164 4.320 0.002 0.000 0.208 91 K C 2.116 178.747 176.600 0.051 0.000 1.048 91 K CA 1.485 57.802 56.287 0.051 0.000 0.928 91 K CB -0.595 31.928 32.500 0.040 0.000 0.713 91 K HN 0.454 nan 8.250 nan 0.000 0.442 92 G N 1.756 110.586 108.800 0.050 0.000 2.480 92 G HA2 -0.260 3.701 3.960 0.002 0.000 0.216 92 G HA3 -0.260 3.701 3.960 0.002 0.000 0.216 92 G C 1.392 176.331 174.900 0.066 0.000 1.200 92 G CA 0.566 45.695 45.100 0.049 0.000 0.782 92 G HN 0.171 nan 8.290 nan 0.000 0.554 93 L N 0.870 122.150 121.223 0.095 0.000 2.021 93 L HA -0.203 4.138 4.340 0.002 0.000 0.215 93 L C 3.044 180.024 176.870 0.182 0.000 1.074 93 L CA 1.926 56.863 54.840 0.162 0.000 0.760 93 L CB -1.293 40.884 42.059 0.198 0.000 0.889 93 L HN 0.418 nan 8.230 nan 0.000 0.433 94 Q N -1.668 118.204 119.800 0.120 0.000 2.079 94 Q HA -0.129 4.212 4.340 0.002 0.000 0.200 94 Q C 2.254 178.224 176.000 -0.050 0.000 0.974 94 Q CA 1.560 57.344 55.803 -0.032 0.000 0.840 94 Q CB -0.285 28.449 28.738 -0.006 0.000 0.898 94 Q HN 0.575 nan 8.270 nan 0.000 0.430 95 A N 1.040 123.862 122.820 0.003 0.000 1.972 95 A HA -0.240 4.082 4.320 0.002 0.000 0.219 95 A C 1.674 179.262 177.584 0.007 0.000 1.169 95 A CA 1.816 53.856 52.037 0.005 0.000 0.635 95 A CB -0.459 18.552 19.000 0.018 0.000 0.810 95 A HN 0.326 nan 8.150 nan 0.000 0.446 96 D N -0.510 119.904 120.400 0.023 0.000 2.091 96 D HA -0.111 4.530 4.640 0.002 0.000 0.199 96 D C 1.690 178.002 176.300 0.021 0.000 0.980 96 D CA 1.173 55.191 54.000 0.031 0.000 0.831 96 D CB -0.230 40.602 40.800 0.052 0.000 0.987 96 D HN 0.231 nan 8.370 nan 0.000 0.460 97 I N 0.531 121.108 120.570 0.013 0.000 2.163 97 I HA -0.211 3.960 4.170 0.002 0.000 0.243 97 I C 2.145 178.230 176.117 -0.053 0.000 1.085 97 I CA 1.184 62.469 61.300 -0.025 0.000 1.347 97 I CB -0.327 37.617 38.000 -0.093 0.000 1.044 97 I HN 0.128 nan 8.210 nan 0.000 0.408 98 L N -0.050 121.128 121.223 -0.075 0.000 2.187 98 L HA -0.230 4.111 4.340 0.002 0.000 0.213 98 L C 2.561 179.429 176.870 -0.003 0.000 1.100 98 L CA 1.208 56.025 54.840 -0.039 0.000 0.765 98 L CB -0.965 41.074 42.059 -0.034 0.000 0.904 98 L HN 0.335 nan 8.230 nan 0.000 0.437 99 A N 0.067 122.888 122.820 0.002 0.000 1.897 99 A HA -0.181 4.140 4.320 0.002 0.000 0.215 99 A C 2.356 179.949 177.584 0.016 0.000 1.181 99 A CA 1.405 53.450 52.037 0.013 0.000 0.620 99 A CB -0.230 18.778 19.000 0.014 0.000 0.821 99 A HN 0.283 nan 8.150 nan 0.000 0.443 100 K N -0.904 119.504 120.400 0.013 0.000 2.057 100 K HA -0.070 4.251 4.320 0.002 0.000 0.206 100 K C 1.874 178.483 176.600 0.015 0.000 1.050 100 K CA 1.324 57.620 56.287 0.014 0.000 0.935 100 K CB -0.303 32.206 32.500 0.015 0.000 0.715 100 K HN 0.377 nan 8.250 nan 0.000 0.439 101 L N 0.823 122.054 121.223 0.012 0.000 2.201 101 L HA -0.058 4.284 4.340 0.002 0.000 0.212 101 L C 2.013 178.909 176.870 0.042 0.000 1.105 101 L CA 1.502 56.353 54.840 0.019 0.000 0.775 101 L CB -0.470 41.593 42.059 0.006 0.000 0.913 101 L HN 0.093 nan 8.230 nan 0.000 0.440 102 A N -0.563 122.283 122.820 0.044 0.000 1.897 102 A HA -0.174 4.147 4.320 0.002 0.000 0.215 102 A C 2.447 180.064 177.584 0.054 0.000 1.181 102 A CA 1.370 53.443 52.037 0.060 0.000 0.620 102 A CB -0.498 18.530 19.000 0.048 0.000 0.821 102 A HN 0.423 nan 8.150 nan 0.000 0.443 103 R N -0.489 120.032 120.500 0.035 0.000 2.094 103 R HA -0.155 4.186 4.340 0.002 0.000 0.239 103 R C 2.019 178.332 176.300 0.021 0.000 1.137 103 R CA 2.080 58.194 56.100 0.024 0.000 0.943 103 R CB -0.612 29.697 30.300 0.016 0.000 0.850 103 R HN 0.338 nan 8.270 nan 0.000 0.433 104 V N 0.840 120.766 119.914 0.020 0.000 2.295 104 V HA -0.263 3.858 4.120 0.002 0.000 0.246 104 V C 2.211 178.321 176.094 0.027 0.000 1.049 104 V CA 2.000 64.307 62.300 0.011 0.000 1.024 104 V CB -0.442 31.385 31.823 0.007 0.000 0.648 104 V HN 0.340 nan 8.190 nan 0.000 0.447 105 I N -0.503 120.110 120.570 0.072 0.000 2.208 105 I HA -0.265 3.906 4.170 0.002 0.000 0.245 105 I C 2.783 178.962 176.117 0.102 0.000 1.097 105 I CA 1.651 63.031 61.300 0.133 0.000 1.363 105 I CB -0.479 37.659 38.000 0.229 0.000 1.051 105 I HN 0.208 nan 8.210 nan 0.000 0.413 106 R N 0.330 120.877 120.500 0.080 0.000 2.081 106 R HA -0.183 4.158 4.340 0.002 0.000 0.235 106 R C 2.360 178.655 176.300 -0.008 0.000 1.131 106 R CA 1.385 57.518 56.100 0.055 0.000 0.960 106 R CB -0.258 30.071 30.300 0.049 0.000 0.856 106 R HN 0.469 nan 8.270 nan 0.000 0.436 107 Q N 0.169 119.953 119.800 -0.027 0.000 2.084 107 Q HA -0.131 4.210 4.340 0.002 0.000 0.202 107 Q C 1.799 177.719 176.000 -0.134 0.000 0.978 107 Q CA 1.392 57.157 55.803 -0.063 0.000 0.844 107 Q CB 0.168 28.875 28.738 -0.051 0.000 0.898 107 Q HN 0.233 nan 8.270 nan 0.000 0.426 108 K N -0.747 119.545 120.400 -0.179 0.000 2.243 108 K HA 0.016 4.337 4.320 0.002 0.000 0.201 108 K C 0.104 176.259 176.600 -0.742 0.000 1.051 108 K CA 0.519 56.576 56.287 -0.384 0.000 0.970 108 K CB 0.447 32.746 32.500 -0.334 0.000 0.755 108 K HN 0.228 nan 8.250 nan 0.000 0.465 109 H N 0.771 119.597 119.070 -0.406 0.000 2.675 109 H HA 0.141 4.698 4.556 0.002 0.000 0.258 109 H C 0.722 175.856 175.328 -0.322 0.000 1.271 109 H CA -0.187 55.487 56.048 -0.623 0.000 1.462 109 H CB 0.723 29.547 29.762 -1.564 0.000 1.467 109 H HN -0.011 nan 8.280 nan 0.000 0.501 110 L N 1.010 122.153 121.223 -0.133 0.000 2.265 110 L HA -0.166 4.175 4.340 0.002 0.000 0.215 110 L C 2.246 179.144 176.870 0.047 0.000 1.117 110 L CA 1.394 56.215 54.840 -0.032 0.000 0.782 110 L CB -0.180 41.855 42.059 -0.041 0.000 0.914 110 L HN 0.399 nan 8.230 nan 0.000 0.441 111 S N -2.683 113.069 115.700 0.086 0.000 2.527 111 S HA -0.037 4.434 4.470 0.002 0.000 0.222 111 S C 0.266 175.056 174.600 0.317 0.000 0.985 111 S CA -0.414 57.895 58.200 0.182 0.000 0.921 111 S CB -0.251 63.066 63.200 0.195 0.000 0.772 111 S HN 0.218 nan 8.310 nan 0.000 0.529 112 W N 3.441 124.762 121.300 0.035 0.000 2.287 112 W HA 0.517 5.177 4.660 0.002 0.000 0.313 112 W C 0.382 176.888 176.519 -0.022 0.000 1.267 112 W CA -1.963 55.379 57.345 -0.006 0.000 1.201 112 W CB -0.341 29.117 29.460 -0.004 0.000 1.196 112 W HN 0.158 nan 8.180 nan 0.000 0.536 113 N N 1.888 120.654 118.700 0.110 0.000 2.430 113 N HA 0.331 5.073 4.740 0.002 0.000 0.265 113 N C -1.402 174.116 175.510 0.014 0.000 1.100 113 N CA 0.005 53.081 53.050 0.043 0.000 0.961 113 N CB 0.639 39.120 38.487 -0.011 0.000 1.075 113 N HN 0.107 nan 8.380 nan 0.000 0.478 114 V N 3.629 123.570 119.914 0.045 0.000 2.284 114 V HA 0.241 4.362 4.120 0.002 0.000 0.274 114 V C -0.115 175.990 176.094 0.018 0.000 1.023 114 V CA -0.745 61.578 62.300 0.038 0.000 0.808 114 V CB 0.759 32.642 31.823 0.099 0.000 1.035 114 V HN 0.682 nan 8.190 nan 0.000 0.445 115 E N 3.679 123.874 120.200 -0.008 0.000 2.134 115 E HA 0.323 4.674 4.350 0.002 0.000 0.278 115 E C -0.503 176.100 176.600 0.006 0.000 0.959 115 E CA -0.493 55.905 56.400 -0.003 0.000 0.783 115 E CB 1.079 30.769 29.700 -0.017 0.000 1.095 115 E HN 0.683 nan 8.360 nan 0.000 0.399 116 E N 3.258 123.465 120.200 0.013 0.000 1.941 116 E HA 0.147 4.498 4.350 0.002 0.000 0.275 116 E C -0.652 175.956 176.600 0.014 0.000 1.113 116 E CA -0.374 56.036 56.400 0.017 0.000 0.878 116 E CB 1.252 30.963 29.700 0.019 0.000 1.070 116 E HN 0.207 nan 8.360 nan 0.000 0.399 117 V N 4.642 124.565 119.914 0.014 0.000 2.427 117 V HA 0.068 4.189 4.120 0.002 0.000 0.268 117 V C 1.096 177.200 176.094 0.018 0.000 1.046 117 V CA 0.150 62.458 62.300 0.014 0.000 0.970 117 V CB 0.446 32.278 31.823 0.015 0.000 1.001 117 V HN 0.676 nan 8.190 nan 0.000 0.476 118 R N 3.269 123.779 120.500 0.015 0.000 2.476 118 R HA 0.160 4.501 4.340 0.002 0.000 0.276 118 R C 1.636 177.946 176.300 0.016 0.000 0.941 118 R CA -0.231 55.879 56.100 0.017 0.000 1.088 118 R CB 0.340 30.649 30.300 0.015 0.000 1.216 118 R HN 0.647 nan 8.270 nan 0.000 0.533 119 R N 0.958 121.467 120.500 0.015 0.000 2.189 119 R HA -0.020 4.321 4.340 0.002 0.000 0.223 119 R C 1.065 177.375 176.300 0.018 0.000 1.092 119 R CA 1.170 57.278 56.100 0.014 0.000 0.989 119 R CB -0.522 29.785 30.300 0.012 0.000 0.876 119 R HN 0.072 nan 8.270 nan 0.000 0.457 120 T N -2.211 112.357 114.554 0.022 0.000 2.881 120 T HA 0.234 4.585 4.350 0.002 0.000 0.278 120 T C 0.910 175.628 174.700 0.030 0.000 0.982 120 T CA -0.997 61.120 62.100 0.028 0.000 0.989 120 T CB 2.275 71.163 68.868 0.035 0.000 1.058 120 T HN 0.067 nan 8.240 nan 0.000 0.529 121 R N -0.133 120.388 120.500 0.034 0.000 2.090 121 R HA 0.108 4.449 4.340 0.002 0.000 0.228 121 R C 0.014 176.337 176.300 0.039 0.000 1.110 121 R CA 0.640 56.762 56.100 0.036 0.000 0.973 121 R CB -0.132 30.192 30.300 0.040 0.000 0.869 121 R HN 0.556 nan 8.270 nan 0.000 0.440 122 V N 3.380 123.320 119.914 0.043 0.000 2.347 122 V HA 0.293 4.415 4.120 0.002 0.000 0.280 122 V C -2.263 173.856 176.094 0.042 0.000 1.021 122 V CA -2.131 60.195 62.300 0.043 0.000 0.847 122 V CB 1.443 33.295 31.823 0.048 0.000 0.990 122 V HN 0.172 nan 8.190 nan 0.000 0.444 123 P HA 0.138 nan 4.420 nan 0.000 0.262 123 P C -0.761 176.560 177.300 0.036 0.000 1.182 123 P CA 0.460 63.577 63.100 0.029 0.000 0.761 123 P CB 0.752 32.463 31.700 0.018 0.000 0.795 124 V N 4.501 124.438 119.914 0.039 0.000 2.932 124 V HA 0.338 4.459 4.120 0.002 0.000 0.307 124 V C -1.132 174.989 176.094 0.046 0.000 1.147 124 V CA -0.791 61.541 62.300 0.054 0.000 0.951 124 V CB 2.715 34.578 31.823 0.067 0.000 1.031 124 V HN 0.097 nan 8.190 nan 0.000 0.426 125 V N 6.640 126.591 119.914 0.061 0.000 2.347 125 V HA 0.558 4.680 4.120 0.002 0.000 0.280 125 V C 0.128 176.248 176.094 0.044 0.000 1.021 125 V CA -0.558 61.773 62.300 0.052 0.000 0.847 125 V CB 1.497 33.362 31.823 0.070 0.000 0.990 125 V HN 0.849 nan 8.190 nan 0.000 0.444 126 R N 3.843 124.340 120.500 -0.005 0.000 2.229 126 R HA 0.667 5.008 4.340 0.002 0.000 0.328 126 R C -1.316 174.891 176.300 -0.154 0.000 1.009 126 R CA -0.263 55.799 56.100 -0.063 0.000 0.864 126 R CB 1.383 31.652 30.300 -0.051 0.000 1.085 126 R HN 0.552 nan 8.270 nan 0.000 0.453 127 V N 5.494 125.206 119.914 -0.338 0.000 2.444 127 V HA 0.361 4.482 4.120 0.002 0.000 0.294 127 V C -0.565 175.139 176.094 -0.649 0.000 1.022 127 V CA -0.792 61.174 62.300 -0.557 0.000 0.850 127 V CB 1.716 32.964 31.823 -0.958 0.000 0.992 127 V HN 0.724 nan 8.190 nan 0.000 0.426 128 K N 3.362 123.489 120.400 -0.455 0.000 2.483 128 K HA 0.458 4.779 4.320 0.002 0.000 0.256 128 K C 0.933 177.265 176.600 -0.447 0.000 0.961 128 K CA -0.437 55.606 56.287 -0.407 0.000 0.873 128 K CB 2.157 34.523 32.500 -0.223 0.000 1.107 128 K HN 0.804 nan 8.250 nan 0.000 0.432 129 G N 0.766 109.148 108.800 -0.696 0.000 2.603 129 G HA2 0.137 4.098 3.960 0.002 0.000 0.214 129 G HA3 0.137 4.098 3.960 0.002 0.000 0.214 129 G C 0.886 175.660 174.900 -0.210 0.000 1.140 129 G CA 0.571 45.230 45.100 -0.736 0.000 0.800 129 G HN 0.842 nan 8.290 nan 0.000 0.533 130 G N -1.592 107.098 108.800 -0.183 0.000 2.184 130 G HA2 0.096 4.057 3.960 0.002 0.000 0.206 130 G HA3 0.096 4.057 3.960 0.002 0.000 0.206 130 G C 0.610 175.489 174.900 -0.036 0.000 0.995 130 G CA 0.083 45.140 45.100 -0.072 0.000 0.651 130 G HN 1.279 nan 8.290 nan 0.000 0.511 131 G N -0.737 108.038 108.800 -0.042 0.000 4.951 131 G HA2 0.642 4.603 3.960 0.002 0.000 0.282 131 G HA3 0.642 4.603 3.960 0.002 0.000 0.282 131 G C 0.962 175.861 174.900 -0.002 0.000 1.301 131 G CA 1.610 46.709 45.100 -0.002 0.000 0.975 131 G HN 1.957 nan 8.290 nan 0.000 0.589 132 A N -0.799 122.008 122.820 -0.022 0.000 2.765 132 A HA -0.204 4.117 4.320 0.002 0.000 0.286 132 A C 0.908 178.489 177.584 -0.005 0.000 1.457 132 A CA 0.973 53.007 52.037 -0.006 0.000 0.899 132 A CB -1.796 17.229 19.000 0.041 0.000 0.983 132 A HN 1.151 nan 8.150 nan 0.000 0.584 133 V N 1.389 121.257 119.914 -0.076 0.000 2.446 133 V HA 0.390 4.511 4.120 0.002 0.000 0.276 133 V C 0.242 176.176 176.094 -0.266 0.000 1.030 133 V CA 0.919 63.130 62.300 -0.150 0.000 1.033 133 V CB 0.968 32.611 31.823 -0.301 0.000 0.993 133 V HN 0.510 nan 8.190 nan 0.000 0.477 134 D N 5.863 126.178 120.400 -0.141 0.000 2.548 134 D HA 0.409 5.050 4.640 0.002 0.000 0.214 134 D C -1.221 175.065 176.300 -0.022 0.000 1.345 134 D CA -0.169 53.716 54.000 -0.191 0.000 0.945 134 D CB 1.682 42.438 40.800 -0.074 0.000 1.499 134 D HN 0.327 nan 8.370 nan 0.000 0.579 135 F N 0.057 119.947 119.950 -0.100 0.000 2.719 135 F HA 0.545 5.073 4.527 0.002 0.000 0.309 135 F C -1.569 174.221 175.800 -0.016 0.000 1.138 135 F CA -0.999 56.971 58.000 -0.050 0.000 0.943 135 F CB 0.910 39.965 39.000 0.091 0.000 1.304 135 F HN -0.179 nan 8.300 nan 0.000 0.445 136 D N 2.145 122.689 120.400 0.240 0.000 2.198 136 D HA 0.711 5.352 4.640 0.002 0.000 0.247 136 D C -0.498 175.990 176.300 0.314 0.000 1.010 136 D CA -0.148 53.963 54.000 0.184 0.000 0.880 136 D CB 2.263 43.101 40.800 0.064 0.000 1.209 136 D HN 0.638 nan 8.370 nan 0.000 0.451 137 I N 0.714 121.448 120.570 0.272 0.000 2.545 137 I HA 0.406 4.577 4.170 0.002 0.000 0.292 137 I C 0.138 176.364 176.117 0.181 0.000 1.040 137 I CA -0.786 60.675 61.300 0.269 0.000 1.068 137 I CB 2.048 40.189 38.000 0.234 0.000 1.251 137 I HN 0.311 nan 8.210 nan 0.000 0.424 138 T N 1.533 116.207 114.554 0.199 0.000 2.910 138 T HA 0.896 5.247 4.350 0.002 0.000 0.287 138 T C -0.481 174.230 174.700 0.019 0.000 1.050 138 T CA -0.939 61.228 62.100 0.112 0.000 1.011 138 T CB 2.329 71.287 68.868 0.151 0.000 1.195 138 T HN 0.741 nan 8.240 nan 0.000 0.540 139 A N 0.037 122.805 122.820 -0.087 0.000 2.401 139 A HA 0.668 4.989 4.320 0.002 0.000 0.310 139 A C -0.838 176.675 177.584 -0.118 0.000 1.075 139 A CA -0.900 50.971 52.037 -0.277 0.000 0.746 139 A CB 0.145 18.743 19.000 -0.671 0.000 1.277 139 A HN 1.064 nan 8.150 nan 0.000 0.425 140 Y N -0.985 119.307 120.300 -0.013 0.000 4.177 140 Y HA -0.199 4.352 4.550 0.002 0.000 0.227 140 Y C 0.462 176.323 175.900 -0.065 0.000 1.154 140 Y CA 1.118 59.195 58.100 -0.038 0.000 1.887 140 Y CB -2.112 36.335 38.460 -0.020 0.000 1.594 140 Y HN 0.743 nan 8.280 nan 0.000 0.668 141 R N -0.337 120.182 120.500 0.031 0.000 2.561 141 R HA 0.516 4.857 4.340 0.002 0.000 0.297 141 R C 0.894 177.101 176.300 -0.156 0.000 0.969 141 R CA -0.928 55.138 56.100 -0.057 0.000 0.879 141 R CB 1.511 31.768 30.300 -0.073 0.000 1.178 141 R HN 0.121 nan 8.270 nan 0.000 0.445 142 R N 0.782 121.182 120.500 -0.167 0.000 2.210 142 R HA 0.041 4.382 4.340 0.002 0.000 0.203 142 R C 1.088 177.216 176.300 -0.286 0.000 1.010 142 R CA 0.400 56.362 56.100 -0.229 0.000 1.008 142 R CB 0.203 30.383 30.300 -0.200 0.000 0.923 142 R HN 0.471 nan 8.270 nan 0.000 0.469 143 N N 0.388 118.938 118.700 -0.251 0.000 2.188 143 N HA -0.093 4.648 4.740 0.002 0.000 0.184 143 N C 1.734 177.067 175.510 -0.295 0.000 1.018 143 N CA 1.414 54.317 53.050 -0.244 0.000 0.858 143 N CB -0.504 37.927 38.487 -0.092 0.000 0.989 143 N HN 0.259 nan 8.380 nan 0.000 0.426 144 G N 1.059 109.583 108.800 -0.460 0.000 2.480 144 G HA2 -0.238 3.723 3.960 0.002 0.000 0.216 144 G HA3 -0.238 3.723 3.960 0.002 0.000 0.216 144 G C 1.665 176.223 174.900 -0.570 0.000 1.200 144 G CA 1.283 45.940 45.100 -0.740 0.000 0.782 144 G HN 0.305 nan 8.290 nan 0.000 0.554 145 V N 0.366 119.949 119.914 -0.551 0.000 2.392 145 V HA -0.130 3.991 4.120 0.002 0.000 0.249 145 V C 2.573 178.599 176.094 -0.114 0.000 1.059 145 V CA 2.699 64.904 62.300 -0.159 0.000 1.051 145 V CB -0.466 31.354 31.823 -0.006 0.000 0.658 145 V HN 0.402 nan 8.190 nan 0.000 0.455 146 R N 0.997 121.360 120.500 -0.228 0.000 2.062 146 R HA -0.150 4.192 4.340 0.002 0.000 0.231 146 R C 2.288 178.514 176.300 -0.123 0.000 1.136 146 R CA 1.984 57.913 56.100 -0.286 0.000 0.948 146 R CB -0.457 29.466 30.300 -0.630 0.000 0.845 146 R HN 0.879 nan 8.270 nan 0.000 0.430 147 N N -0.402 118.287 118.700 -0.018 0.000 2.309 147 N HA -0.088 4.653 4.740 0.002 0.000 0.182 147 N C 1.381 177.023 175.510 0.219 0.000 1.018 147 N CA 1.669 54.893 53.050 0.290 0.000 0.876 147 N CB -0.342 38.380 38.487 0.392 0.000 0.972 147 N HN -0.058 nan 8.380 nan 0.000 0.434 148 S N 0.032 115.804 115.700 0.119 0.000 2.368 148 S HA 0.075 4.546 4.470 0.002 0.000 0.224 148 S C 2.056 176.735 174.600 0.131 0.000 1.029 148 S CA 0.939 59.222 58.200 0.139 0.000 0.988 148 S CB -0.619 62.675 63.200 0.157 0.000 0.838 148 S HN 0.663 nan 8.310 nan 0.000 0.462 149 A N 1.309 124.187 122.820 0.097 0.000 1.933 149 A HA -0.072 4.249 4.320 0.002 0.000 0.218 149 A C 2.092 179.723 177.584 0.078 0.000 1.175 149 A CA 1.356 53.439 52.037 0.076 0.000 0.628 149 A CB -0.693 18.332 19.000 0.042 0.000 0.814 149 A HN 0.422 nan 8.150 nan 0.000 0.444 150 L N -0.108 121.188 121.223 0.122 0.000 1.976 150 L HA -0.133 4.208 4.340 0.002 0.000 0.209 150 L C 2.321 179.282 176.870 0.152 0.000 1.071 150 L CA 1.984 56.898 54.840 0.122 0.000 0.746 150 L CB -0.612 41.600 42.059 0.255 0.000 0.890 150 L HN 0.400 nan 8.230 nan 0.000 0.432 151 L N -0.695 120.678 121.223 0.251 0.000 2.127 151 L HA -0.206 4.135 4.340 0.002 0.000 0.211 151 L C 2.786 179.826 176.870 0.284 0.000 1.089 151 L CA 1.420 56.431 54.840 0.284 0.000 0.757 151 L CB -0.671 41.585 42.059 0.328 0.000 0.899 151 L HN 0.340 nan 8.230 nan 0.000 0.434 152 R N 0.481 121.117 120.500 0.227 0.000 2.062 152 R HA -0.171 4.170 4.340 0.002 0.000 0.231 152 R C 2.450 178.828 176.300 0.129 0.000 1.136 152 R CA 1.376 57.600 56.100 0.206 0.000 0.948 152 R CB -0.324 30.053 30.300 0.128 0.000 0.845 152 R HN 0.320 nan 8.270 nan 0.000 0.430 153 A N 0.395 123.232 122.820 0.029 0.000 1.929 153 A HA -0.263 4.058 4.320 0.002 0.000 0.221 153 A C 2.037 179.562 177.584 -0.098 0.000 1.211 153 A CA 1.861 53.849 52.037 -0.083 0.000 0.657 153 A CB -1.069 17.800 19.000 -0.218 0.000 0.827 153 A HN 0.567 nan 8.150 nan 0.000 0.462 154 Y N -2.316 117.945 120.300 -0.065 0.000 2.184 154 Y HA -0.094 4.457 4.550 0.002 0.000 0.290 154 Y C 2.174 177.993 175.900 -0.135 0.000 1.129 154 Y CA 1.308 59.311 58.100 -0.162 0.000 1.144 154 Y CB -0.392 37.877 38.460 -0.318 0.000 0.995 154 Y HN 0.305 nan 8.280 nan 0.000 0.513 155 F N 0.480 120.562 119.950 0.221 0.000 2.408 155 F HA -0.159 4.369 4.527 0.001 0.000 0.300 155 F C 2.022 177.879 175.800 0.095 0.000 1.090 155 F CA 1.148 59.237 58.000 0.150 0.000 1.427 155 F CB -0.483 38.610 39.000 0.156 0.000 1.070 155 F HN 0.170 nan 8.300 nan 0.000 0.549 156 E N -0.470 119.858 120.200 0.215 0.000 2.216 156 E HA -0.173 4.178 4.350 0.002 0.000 0.192 156 E C 2.051 178.705 176.600 0.090 0.000 0.988 156 E CA 0.511 56.984 56.400 0.123 0.000 0.834 156 E CB -0.159 29.586 29.700 0.075 0.000 0.772 156 E HN 0.531 nan 8.360 nan 0.000 0.479 157 Q N 0.194 120.043 119.800 0.082 0.000 2.181 157 Q HA -0.105 4.236 4.340 0.002 0.000 0.205 157 Q C 0.608 176.666 176.000 0.096 0.000 0.980 157 Q CA 0.749 56.595 55.803 0.072 0.000 0.862 157 Q CB 0.122 28.905 28.738 0.076 0.000 0.905 157 Q HN -0.017 nan 8.270 nan 0.000 0.429 158 N N -1.308 117.473 118.700 0.135 0.000 2.751 158 N HA 0.144 4.885 4.740 0.002 0.000 0.234 158 N C -2.500 173.127 175.510 0.195 0.000 1.403 158 N CA -1.376 51.766 53.050 0.152 0.000 0.747 158 N CB 1.166 39.750 38.487 0.161 0.000 1.326 158 N HN -0.211 nan 8.380 nan 0.000 0.532 159 P HA -0.016 nan 4.420 nan 0.000 0.216 159 P C -1.500 175.854 177.300 0.090 0.000 1.150 159 P CA 1.058 64.229 63.100 0.118 0.000 0.837 159 P CB -0.306 31.435 31.700 0.068 0.000 0.786 160 P HA -0.065 nan 4.420 nan 0.000 0.225 160 P C 0.764 178.178 177.300 0.190 0.000 1.148 160 P CA 0.990 64.206 63.100 0.194 0.000 0.779 160 P CB -0.660 31.158 31.700 0.197 0.000 0.780 161 C N -1.168 118.251 119.300 0.199 0.000 2.472 161 C HA 0.011 4.472 4.460 0.002 0.000 0.278 161 C C 2.458 177.534 174.990 0.144 0.000 1.447 161 C CA 0.334 59.499 59.018 0.245 0.000 1.773 161 C CB -1.571 26.378 27.740 0.349 0.000 1.793 161 C HN 0.292 nan 8.230 nan 0.000 0.544 162 R N -0.524 119.890 120.500 -0.143 0.000 2.193 162 R HA -0.162 4.179 4.340 0.002 0.000 0.229 162 R C 1.858 177.749 176.300 -0.682 0.000 1.110 162 R CA 1.521 57.211 56.100 -0.684 0.000 0.988 162 R CB -0.226 29.603 30.300 -0.785 0.000 0.871 162 R HN 0.665 nan 8.270 nan 0.000 0.458 163 W N 0.433 121.514 121.300 -0.364 0.000 2.381 163 W HA -0.125 4.535 4.660 0.001 0.000 0.301 163 W C 2.007 178.359 176.519 -0.279 0.000 1.205 163 W CA 0.014 57.122 57.345 -0.395 0.000 1.285 163 W CB -0.357 28.923 29.460 -0.300 0.000 1.133 163 W HN 0.086 nan 8.180 nan 0.000 0.521 164 L N 0.388 121.644 121.223 0.055 0.000 2.083 164 L HA -0.180 4.161 4.340 0.002 0.000 0.209 164 L C 2.483 179.300 176.870 -0.088 0.000 1.083 164 L CA 2.529 57.360 54.840 -0.015 0.000 0.752 164 L CB -1.335 40.733 42.059 0.015 0.000 0.899 164 L HN -0.040 nan 8.230 nan 0.000 0.433 165 S N -1.176 114.492 115.700 -0.052 0.000 2.387 165 S HA -0.160 4.311 4.470 0.002 0.000 0.226 165 S C 1.997 176.559 174.600 -0.063 0.000 1.026 165 S CA 1.315 59.516 58.200 0.003 0.000 0.972 165 S CB -0.251 63.019 63.200 0.117 0.000 0.814 165 S HN 0.537 nan 8.310 nan 0.000 0.477 166 M N 0.954 120.399 119.600 -0.258 0.000 2.132 166 M HA -0.034 4.447 4.480 0.002 0.000 0.263 166 M C 2.480 178.787 176.300 0.011 0.000 1.065 166 M CA 1.501 56.635 55.300 -0.278 0.000 1.122 166 M CB -0.400 31.785 32.600 -0.691 0.000 1.365 166 M HN 0.303 nan 8.290 nan 0.000 0.411 167 S N 0.698 116.450 115.700 0.087 0.000 2.359 167 S HA -0.124 4.347 4.470 0.002 0.000 0.224 167 S C 1.815 176.425 174.600 0.017 0.000 1.035 167 S CA 1.127 59.422 58.200 0.158 0.000 1.018 167 S CB -0.342 62.928 63.200 0.118 0.000 0.876 167 S HN 0.299 nan 8.310 nan 0.000 0.448 168 I N 1.785 122.302 120.570 -0.089 0.000 2.202 168 I HA -0.118 4.053 4.170 0.002 0.000 0.242 168 I C 2.414 178.517 176.117 -0.023 0.000 1.091 168 I CA 1.338 62.582 61.300 -0.094 0.000 1.368 168 I CB -1.210 36.633 38.000 -0.261 0.000 1.058 168 I HN 0.300 nan 8.210 nan 0.000 0.410 169 K N 0.925 121.305 120.400 -0.033 0.000 2.044 169 K HA -0.250 4.071 4.320 0.002 0.000 0.210 169 K C 2.412 178.974 176.600 -0.062 0.000 1.049 169 K CA 1.807 58.063 56.287 -0.051 0.000 0.927 169 K CB -0.103 32.430 32.500 0.054 0.000 0.713 169 K HN 0.104 nan 8.250 nan 0.000 0.443 170 R N -0.589 119.915 120.500 0.007 0.000 2.073 170 R HA -0.164 4.177 4.340 0.002 0.000 0.229 170 R C 2.172 178.460 176.300 -0.019 0.000 1.120 170 R CA 1.626 57.721 56.100 -0.009 0.000 0.967 170 R CB -0.482 29.817 30.300 -0.002 0.000 0.862 170 R HN 0.447 nan 8.270 nan 0.000 0.436 171 W N 1.777 122.964 121.300 -0.189 0.000 2.317 171 W HA -0.299 4.362 4.660 0.002 0.000 0.318 171 W C 2.447 178.800 176.519 -0.277 0.000 1.227 171 W CA 2.665 59.886 57.345 -0.206 0.000 1.269 171 W CB -0.724 28.626 29.460 -0.183 0.000 1.155 171 W HN 0.209 nan 8.180 nan 0.000 0.484 172 S N 0.302 115.720 115.700 -0.470 0.000 2.380 172 S HA -0.330 4.141 4.470 0.002 0.000 0.229 172 S C 1.846 176.121 174.600 -0.541 0.000 1.043 172 S CA 1.898 59.593 58.200 -0.843 0.000 1.038 172 S CB -0.810 61.658 63.200 -1.221 0.000 0.872 172 S HN 0.475 nan 8.310 nan 0.000 0.456 173 K N 0.709 120.911 120.400 -0.330 0.000 2.097 173 K HA -0.022 4.299 4.320 0.002 0.000 0.205 173 K C 2.762 179.223 176.600 -0.232 0.000 1.050 173 K CA 1.503 57.661 56.287 -0.215 0.000 0.938 173 K CB -0.214 32.210 32.500 -0.127 0.000 0.718 173 K HN 0.514 nan 8.250 nan 0.000 0.442 174 Q N -0.265 119.383 119.800 -0.254 0.000 2.046 174 Q HA -0.124 4.217 4.340 0.002 0.000 0.200 174 Q C 1.915 177.733 176.000 -0.304 0.000 0.975 174 Q CA 2.061 57.730 55.803 -0.223 0.000 0.836 174 Q CB -0.027 28.615 28.738 -0.159 0.000 0.896 174 Q HN 0.426 nan 8.270 nan 0.000 0.428 175 T N -3.158 111.080 114.554 -0.525 0.000 3.163 175 T HA 0.116 4.467 4.350 0.002 0.000 0.260 175 T C 1.299 175.671 174.700 -0.546 0.000 1.156 175 T CA 0.501 62.199 62.100 -0.670 0.000 1.072 175 T CB -0.061 68.039 68.868 -1.281 0.000 0.937 175 T HN 0.485 nan 8.240 nan 0.000 0.528 176 G N 1.181 109.754 108.800 -0.378 0.000 2.168 176 G HA2 -0.265 3.696 3.960 0.002 0.000 0.257 176 G HA3 -0.265 3.696 3.960 0.002 0.000 0.257 176 G C 0.601 175.370 174.900 -0.219 0.000 0.997 176 G CA 0.515 45.467 45.100 -0.246 0.000 0.708 176 G HN 0.586 nan 8.290 nan 0.000 0.520 177 L N -0.346 120.684 121.223 -0.321 0.000 2.341 177 L HA 0.157 4.498 4.340 0.002 0.000 0.214 177 L C 1.579 178.461 176.870 0.019 0.000 1.115 177 L CA 0.205 54.948 54.840 -0.162 0.000 0.820 177 L CB -0.111 41.801 42.059 -0.246 0.000 0.944 177 L HN 0.343 nan 8.230 nan 0.000 0.452 178 N N 0.802 119.481 118.700 -0.035 0.000 2.497 178 N HA 0.063 4.804 4.740 0.002 0.000 0.271 178 N C 1.012 176.559 175.510 0.062 0.000 1.142 178 N CA 0.547 53.654 53.050 0.095 0.000 0.965 178 N CB 1.874 40.348 38.487 -0.021 0.000 1.077 178 N HN 0.061 nan 8.380 nan 0.000 0.462 179 A N 2.943 125.823 122.820 0.099 0.000 2.054 179 A HA -0.241 4.080 4.320 0.002 0.000 0.223 179 A C 2.037 179.640 177.584 0.033 0.000 1.169 179 A CA 2.366 54.436 52.037 0.055 0.000 0.655 179 A CB -0.729 18.311 19.000 0.066 0.000 0.812 179 A HN 0.811 nan 8.150 nan 0.000 0.462 180 S N -1.513 114.204 115.700 0.030 0.000 2.603 180 S HA 0.229 4.700 4.470 0.002 0.000 0.229 180 S C 0.422 175.015 174.600 -0.011 0.000 0.972 180 S CA 0.477 58.682 58.200 0.010 0.000 0.935 180 S CB -0.577 62.627 63.200 0.007 0.000 0.769 180 S HN 0.233 nan 8.310 nan 0.000 0.536 181 V N 1.522 121.424 119.914 -0.020 0.000 2.815 181 V HA 0.433 4.554 4.120 0.002 0.000 0.314 181 V C 0.289 176.368 176.094 -0.025 0.000 1.064 181 V CA -1.289 60.989 62.300 -0.036 0.000 0.952 181 V CB 1.626 33.409 31.823 -0.067 0.000 1.020 181 V HN 0.358 nan 8.190 nan 0.000 0.439 182 I N 3.335 123.890 120.570 -0.025 0.000 2.742 182 I HA 0.222 4.393 4.170 0.002 0.000 0.287 182 I C 1.455 177.568 176.117 -0.006 0.000 1.186 182 I CA 1.746 63.038 61.300 -0.014 0.000 1.417 182 I CB 0.016 38.007 38.000 -0.016 0.000 1.377 182 I HN 1.053 nan 8.210 nan 0.000 0.556 183 G N 4.222 113.027 108.800 0.009 0.000 2.179 183 G HA2 -0.195 3.766 3.960 0.002 0.000 0.260 183 G HA3 -0.195 3.766 3.960 0.002 0.000 0.260 183 G C 0.528 175.453 174.900 0.042 0.000 0.977 183 G CA -0.099 45.023 45.100 0.037 0.000 0.641 183 G HN 0.996 nan 8.290 nan 0.000 0.533 184 G N -0.291 108.516 108.800 0.012 0.000 2.503 184 G HA2 0.596 4.558 3.960 0.002 0.000 0.257 184 G HA3 0.596 4.558 3.960 0.002 0.000 0.257 184 G C 0.972 175.875 174.900 0.005 0.000 1.214 184 G CA 0.908 46.013 45.100 0.009 0.000 0.839 184 G HN 1.303 nan 8.290 nan 0.000 0.559 185 S N 0.092 115.788 115.700 -0.006 0.000 2.593 185 S HA 0.279 4.750 4.470 0.002 0.000 0.235 185 S C 0.510 175.076 174.600 -0.056 0.000 1.059 185 S CA -0.182 57.991 58.200 -0.045 0.000 0.953 185 S CB 0.203 63.345 63.200 -0.096 0.000 0.897 185 S HN 0.397 nan 8.310 nan 0.000 0.507 186 I N 3.686 124.221 120.570 -0.058 0.000 2.378 186 I HA 0.348 4.519 4.170 0.002 0.000 0.291 186 I C 0.465 176.612 176.117 0.050 0.000 0.992 186 I CA -0.694 60.518 61.300 -0.148 0.000 1.154 186 I CB 2.014 39.643 38.000 -0.618 0.000 1.315 186 I HN 0.151 nan 8.210 nan 0.000 0.448 187 T N 1.221 115.815 114.554 0.068 0.000 2.795 187 T HA 0.062 4.413 4.350 0.002 0.000 0.314 187 T C 1.251 176.133 174.700 0.304 0.000 1.069 187 T CA -0.515 61.692 62.100 0.178 0.000 1.071 187 T CB 0.884 69.870 68.868 0.197 0.000 0.988 187 T HN 0.570 nan 8.240 nan 0.000 0.543 188 S N 0.393 116.278 115.700 0.309 0.000 2.374 188 S HA -0.146 4.325 4.470 0.002 0.000 0.227 188 S C 1.475 176.284 174.600 0.348 0.000 1.037 188 S CA 1.462 59.861 58.200 0.332 0.000 1.024 188 S CB -0.908 62.414 63.200 0.205 0.000 0.861 188 S HN 0.778 nan 8.310 nan 0.000 0.456 189 Y N 2.514 122.914 120.300 0.167 0.000 2.128 189 Y HA -0.128 4.423 4.550 0.002 0.000 0.284 189 Y C 2.398 178.386 175.900 0.146 0.000 1.154 189 Y CA 1.239 59.428 58.100 0.148 0.000 1.149 189 Y CB -1.185 37.353 38.460 0.130 0.000 0.976 189 Y HN 0.174 nan 8.280 nan 0.000 0.505 190 G N -0.667 108.075 108.800 -0.096 0.000 2.440 190 G HA2 -0.294 3.667 3.960 0.002 0.000 0.218 190 G HA3 -0.294 3.667 3.960 0.002 0.000 0.218 190 G C 1.585 176.395 174.900 -0.150 0.000 1.154 190 G CA 1.023 45.977 45.100 -0.243 0.000 0.767 190 G HN 0.438 nan 8.290 nan 0.000 0.552 191 F N 1.132 121.125 119.950 0.072 0.000 2.134 191 F HA -0.044 4.484 4.527 0.002 0.000 0.299 191 F C 2.547 178.451 175.800 0.175 0.000 1.097 191 F CA 1.423 59.501 58.000 0.131 0.000 1.264 191 F CB -0.597 38.490 39.000 0.146 0.000 1.001 191 F HN 0.155 nan 8.300 nan 0.000 0.479 192 N N 0.387 119.295 118.700 0.347 0.000 2.069 192 N HA -0.195 4.547 4.740 0.002 0.000 0.191 192 N C 1.841 177.491 175.510 0.234 0.000 1.031 192 N CA 1.205 54.457 53.050 0.336 0.000 0.852 192 N CB -0.342 38.358 38.487 0.354 0.000 1.018 192 N HN 0.197 nan 8.380 nan 0.000 0.423 193 L N 0.483 121.761 121.223 0.090 0.000 2.042 193 L HA -0.185 4.156 4.340 0.002 0.000 0.210 193 L C 2.383 179.334 176.870 0.135 0.000 1.076 193 L CA 1.109 55.967 54.840 0.030 0.000 0.749 193 L CB -0.383 41.590 42.059 -0.144 0.000 0.893 193 L HN 0.265 nan 8.230 nan 0.000 0.432 194 M N -0.938 118.758 119.600 0.161 0.000 2.086 194 M HA -0.200 4.281 4.480 0.002 0.000 0.261 194 M C 2.346 179.022 176.300 0.628 0.000 1.067 194 M CA 1.516 57.001 55.300 0.307 0.000 1.116 194 M CB -0.413 32.202 32.600 0.025 0.000 1.348 194 M HN 0.061 nan 8.290 nan 0.000 0.407 195 V N -0.204 120.058 119.914 0.580 0.000 2.255 195 V HA -0.247 3.874 4.120 0.002 0.000 0.247 195 V C 2.331 178.660 176.094 0.392 0.000 1.051 195 V CA 1.823 64.484 62.300 0.602 0.000 1.018 195 V CB -0.712 31.361 31.823 0.416 0.000 0.641 195 V HN 0.290 nan 8.190 nan 0.000 0.445 196 V N -0.832 119.179 119.914 0.162 0.000 2.255 196 V HA -0.332 3.789 4.120 0.002 0.000 0.247 196 V C 2.223 178.275 176.094 -0.071 0.000 1.051 196 V CA 2.614 64.836 62.300 -0.130 0.000 1.018 196 V CB -0.942 30.661 31.823 -0.367 0.000 0.641 196 V HN 0.639 nan 8.190 nan 0.000 0.445 197 Y N 0.385 120.676 120.300 -0.015 0.000 2.102 197 Y HA -0.384 4.167 4.550 0.002 0.000 0.280 197 Y C 2.514 178.383 175.900 -0.051 0.000 1.178 197 Y CA 2.224 60.325 58.100 0.001 0.000 1.146 197 Y CB -0.737 37.780 38.460 0.096 0.000 0.968 197 Y HN 0.404 nan 8.280 nan 0.000 0.504 198 Y N 0.248 120.499 120.300 -0.081 0.000 2.097 198 Y HA -0.270 4.281 4.550 0.002 0.000 0.282 198 Y C 2.058 177.726 175.900 -0.386 0.000 1.152 198 Y CA 2.184 60.028 58.100 -0.426 0.000 1.136 198 Y CB -0.862 37.573 38.460 -0.042 0.000 0.975 198 Y HN 0.174 nan 8.280 nan 0.000 0.498 199 L N -0.570 120.341 121.223 -0.520 0.000 2.265 199 L HA -0.190 4.151 4.340 0.002 0.000 0.215 199 L C 2.228 178.881 176.870 -0.362 0.000 1.117 199 L CA 0.443 54.960 54.840 -0.539 0.000 0.782 199 L CB -0.502 41.408 42.059 -0.248 0.000 0.914 199 L HN 0.309 nan 8.230 nan 0.000 0.441 200 L N -0.740 120.268 121.223 -0.359 0.000 2.095 200 L HA -0.126 4.215 4.340 0.002 0.000 0.204 200 L C 2.634 179.321 176.870 -0.304 0.000 1.080 200 L CA 1.579 56.265 54.840 -0.257 0.000 0.759 200 L CB -0.829 41.096 42.059 -0.223 0.000 0.914 200 L HN 0.230 nan 8.230 nan 0.000 0.439 201 Q N -0.259 119.243 119.800 -0.498 0.000 2.124 201 Q HA -0.117 4.224 4.340 0.002 0.000 0.202 201 Q C 1.737 177.526 176.000 -0.352 0.000 0.977 201 Q CA 1.031 56.558 55.803 -0.461 0.000 0.850 201 Q CB -0.244 28.091 28.738 -0.671 0.000 0.901 201 Q HN 0.368 nan 8.270 nan 0.000 0.429 202 R N 1.144 121.386 120.500 -0.430 0.000 2.356 202 R HA 0.112 4.453 4.340 0.002 0.000 0.234 202 R C -0.040 176.167 176.300 -0.155 0.000 0.929 202 R CA -0.190 55.763 56.100 -0.245 0.000 1.084 202 R CB -0.521 29.648 30.300 -0.219 0.000 1.105 202 R HN 0.354 nan 8.270 nan 0.000 0.515 203 N N 1.003 119.614 118.700 -0.148 0.000 2.721 203 N HA -0.223 4.518 4.740 0.002 0.000 0.249 203 N C 0.014 175.455 175.510 -0.114 0.000 1.072 203 N CA 0.661 53.647 53.050 -0.107 0.000 0.710 203 N CB -1.140 37.286 38.487 -0.102 0.000 0.993 203 N HN 0.488 nan 8.380 nan 0.000 0.547 204 H N -0.333 118.656 119.070 -0.135 0.000 2.544 204 H HA 0.354 4.911 4.556 0.002 0.000 0.269 204 H C 0.689 175.993 175.328 -0.039 0.000 0.970 204 H CA 0.831 56.831 56.048 -0.080 0.000 1.219 204 H CB 0.507 30.211 29.762 -0.097 0.000 1.421 204 H HN 0.233 nan 8.280 nan 0.000 0.555 205 L N 0.229 121.493 121.223 0.068 0.000 2.409 205 L HA 0.321 4.662 4.340 0.002 0.000 0.262 205 L C -0.645 176.288 176.870 0.106 0.000 0.992 205 L CA -0.829 54.064 54.840 0.088 0.000 0.817 205 L CB 2.749 44.835 42.059 0.045 0.000 1.350 205 L HN 0.032 nan 8.230 nan 0.000 0.411 206 Q N 1.563 121.452 119.800 0.148 0.000 2.257 206 Q HA 0.305 4.646 4.340 0.002 0.000 0.255 206 Q C -0.983 175.164 176.000 0.245 0.000 0.920 206 Q CA -0.775 55.118 55.803 0.150 0.000 0.927 206 Q CB 1.472 30.261 28.738 0.085 0.000 1.229 206 Q HN 0.467 nan 8.270 nan 0.000 0.433 207 F N 4.043 124.071 119.950 0.130 0.000 2.602 207 F HA 0.064 4.592 4.527 0.002 0.000 0.385 207 F C -0.805 175.048 175.800 0.089 0.000 1.063 207 F CA 0.209 58.314 58.000 0.174 0.000 1.233 207 F CB 0.489 39.545 39.000 0.093 0.000 1.067 207 F HN 0.207 nan 8.300 nan 0.000 0.564 208 V N 8.487 127.956 119.914 -0.741 0.000 2.357 208 V HA 0.294 4.415 4.120 0.002 0.000 0.284 208 V C -2.157 173.367 176.094 -0.950 0.000 1.018 208 V CA -2.010 59.861 62.300 -0.716 0.000 0.841 208 V CB 1.302 32.624 31.823 -0.835 0.000 0.991 208 V HN 0.630 nan 8.190 nan 0.000 0.437 209 P HA 0.166 nan 4.420 nan 0.000 0.267 209 P C -2.085 175.147 177.300 -0.114 0.000 1.209 209 P CA -1.097 61.915 63.100 -0.147 0.000 0.763 209 P CB 0.352 32.105 31.700 0.088 0.000 0.816 210 P HA -0.188 nan 4.420 nan 0.000 0.219 210 P C 1.397 178.818 177.300 0.202 0.000 1.146 210 P CA 1.477 64.584 63.100 0.012 0.000 0.808 210 P CB -0.268 31.264 31.700 -0.280 0.000 0.779 211 S N -1.024 114.755 115.700 0.132 0.000 2.469 211 S HA -0.140 4.332 4.470 0.002 0.000 0.238 211 S C 1.766 176.418 174.600 0.087 0.000 0.998 211 S CA 1.696 59.979 58.200 0.138 0.000 0.957 211 S CB -1.994 61.265 63.200 0.097 0.000 0.764 211 S HN 0.322 nan 8.310 nan 0.000 0.514 212 T N -0.107 114.477 114.554 0.050 0.000 3.118 212 T HA 0.275 4.626 4.350 0.002 0.000 0.260 212 T C 0.702 175.409 174.700 0.011 0.000 1.139 212 T CA -0.179 61.930 62.100 0.015 0.000 1.085 212 T CB -0.598 68.259 68.868 -0.019 0.000 0.934 212 T HN 0.328 nan 8.240 nan 0.000 0.518 213 I N 2.835 123.428 120.570 0.039 0.000 2.371 213 I HA 0.417 4.588 4.170 0.002 0.000 0.290 213 I C -0.375 175.729 176.117 -0.022 0.000 1.028 213 I CA -0.584 60.723 61.300 0.012 0.000 1.345 213 I CB 0.776 38.797 38.000 0.034 0.000 1.407 213 I HN 0.185 nan 8.210 nan 0.000 0.501 214 D N 6.146 126.530 120.400 -0.027 0.000 2.505 214 D HA 0.205 4.846 4.640 0.002 0.000 0.250 214 D C 0.636 176.916 176.300 -0.033 0.000 1.164 214 D CA -0.547 53.434 54.000 -0.031 0.000 0.870 214 D CB 2.105 42.898 40.800 -0.012 0.000 1.160 214 D HN 0.203 nan 8.370 nan 0.000 0.549 215 V N 3.127 123.003 119.914 -0.064 0.000 2.720 215 V HA -0.184 3.937 4.120 0.002 0.000 0.256 215 V C 2.268 178.357 176.094 -0.008 0.000 1.082 215 V CA 2.179 64.442 62.300 -0.062 0.000 1.101 215 V CB -0.540 31.194 31.823 -0.149 0.000 0.693 215 V HN 0.713 nan 8.190 nan 0.000 0.479 216 S N 0.131 115.826 115.700 -0.009 0.000 2.555 216 S HA -0.044 4.427 4.470 0.002 0.000 0.230 216 S C 1.674 176.302 174.600 0.047 0.000 0.978 216 S CA 0.536 58.750 58.200 0.023 0.000 0.934 216 S CB -0.245 62.959 63.200 0.006 0.000 0.766 216 S HN 0.673 nan 8.310 nan 0.000 0.533 217 R N 0.925 121.448 120.500 0.040 0.000 2.437 217 R HA 0.301 4.642 4.340 0.002 0.000 0.257 217 R C 0.266 176.597 176.300 0.051 0.000 0.927 217 R CA 0.169 56.291 56.100 0.037 0.000 1.078 217 R CB 0.907 31.218 30.300 0.018 0.000 1.161 217 R HN 0.495 nan 8.270 nan 0.000 0.529 218 V N -0.664 119.301 119.914 0.086 0.000 2.716 218 V HA 0.372 4.493 4.120 0.002 0.000 0.304 218 V C -0.133 176.030 176.094 0.116 0.000 1.053 218 V CA -0.967 61.394 62.300 0.103 0.000 0.984 218 V CB 1.922 33.818 31.823 0.122 0.000 1.021 218 V HN -0.107 nan 8.190 nan 0.000 0.467 219 E N 5.099 125.327 120.200 0.047 0.000 2.316 219 E HA 0.377 4.728 4.350 0.002 0.000 0.275 219 E C -1.698 174.823 176.600 -0.132 0.000 1.029 219 E CA -2.079 54.298 56.400 -0.040 0.000 0.871 219 E CB 1.490 31.162 29.700 -0.046 0.000 1.022 219 E HN 0.642 nan 8.360 nan 0.000 0.418 220 P HA -0.117 nan 4.420 nan 0.000 0.217 220 P C -0.116 177.007 177.300 -0.297 0.000 1.150 220 P CA 0.747 63.415 63.100 -0.719 0.000 0.832 220 P CB 0.337 31.506 31.700 -0.885 0.000 0.787 221 L N 0.291 121.319 121.223 -0.325 0.000 2.401 221 L HA 0.531 4.872 4.340 0.002 0.000 0.263 221 L C -2.801 173.973 176.870 -0.160 0.000 1.004 221 L CA -2.515 52.160 54.840 -0.276 0.000 0.881 221 L CB 1.344 43.078 42.059 -0.542 0.000 1.219 221 L HN -0.251 nan 8.230 nan 0.000 0.441 222 P HA 0.349 nan 4.420 nan 0.000 0.272 222 P C -2.563 174.727 177.300 -0.017 0.000 1.230 222 P CA -0.882 62.199 63.100 -0.032 0.000 0.788 222 P CB -0.174 31.528 31.700 0.004 0.000 0.949 223 P HA 0.057 nan 4.420 nan 0.000 0.276 223 P C -0.264 177.076 177.300 0.066 0.000 1.252 223 P CA -0.108 63.011 63.100 0.032 0.000 0.802 223 P CB 0.434 32.151 31.700 0.029 0.000 1.035 224 H N 1.088 120.157 119.070 -0.002 0.000 2.948 224 H HA 0.090 4.647 4.556 0.001 0.000 0.351 224 H C -0.996 174.339 175.328 0.011 0.000 1.079 224 H CA 0.256 56.309 56.048 0.007 0.000 1.407 224 H CB 0.461 30.225 29.762 0.004 0.000 1.373 224 H HN 0.175 nan 8.280 nan 0.000 0.605 225 L N 8.191 129.123 121.223 -0.485 0.000 2.401 225 L HA 0.265 4.606 4.340 0.002 0.000 0.263 225 L C -2.089 174.509 176.870 -0.452 0.000 1.004 225 L CA -1.614 53.043 54.840 -0.304 0.000 0.881 225 L CB 1.612 43.571 42.059 -0.166 0.000 1.219 225 L HN 0.602 nan 8.230 nan 0.000 0.441 226 P HA -0.010 nan 4.420 nan 0.000 0.264 226 P C -0.767 176.481 177.300 -0.087 0.000 1.183 226 P CA 0.133 63.184 63.100 -0.080 0.000 0.763 226 P CB 0.827 32.575 31.700 0.080 0.000 0.807 227 L N 3.028 124.218 121.223 -0.056 0.000 2.322 227 L HA 0.374 4.716 4.340 0.002 0.000 0.281 227 L C 0.356 177.291 176.870 0.109 0.000 1.014 227 L CA -0.518 54.288 54.840 -0.057 0.000 0.815 227 L CB 1.527 43.463 42.059 -0.206 0.000 1.247 227 L HN 0.413 nan 8.230 nan 0.000 0.421 228 E N 2.139 122.466 120.200 0.211 0.000 2.312 228 E HA 0.293 4.644 4.350 0.002 0.000 0.267 228 E C -1.140 175.688 176.600 0.381 0.000 0.894 228 E CA -0.842 55.708 56.400 0.250 0.000 0.773 228 E CB 2.152 31.940 29.700 0.147 0.000 1.241 228 E HN 0.509 nan 8.360 nan 0.000 0.432 229 E N 1.916 122.249 120.200 0.222 0.000 2.467 229 E HA 0.024 4.375 4.350 0.002 0.000 0.264 229 E C -2.208 174.343 176.600 -0.082 0.000 1.020 229 E CA -1.102 55.297 56.400 -0.001 0.000 0.945 229 E CB -0.238 29.439 29.700 -0.038 0.000 0.942 229 E HN 0.134 nan 8.360 nan 0.000 0.449 230 P HA -0.020 nan 4.420 nan 0.000 0.263 230 P C -1.028 176.211 177.300 -0.101 0.000 1.195 230 P CA 0.270 63.251 63.100 -0.198 0.000 0.762 230 P CB 0.598 32.113 31.700 -0.309 0.000 0.799 231 A N 3.540 126.337 122.820 -0.039 0.000 3.245 231 A HA 0.327 4.648 4.320 0.002 0.000 0.282 231 A C 0.175 177.748 177.584 -0.019 0.000 1.417 231 A CA -0.115 51.909 52.037 -0.021 0.000 1.149 231 A CB -0.696 18.305 19.000 0.003 0.000 1.155 231 A HN 0.589 nan 8.150 nan 0.000 0.602 232 D N -1.043 119.337 120.400 -0.033 0.000 2.902 232 D HA -0.062 4.579 4.640 0.002 0.000 0.331 232 D C 0.060 176.339 176.300 -0.036 0.000 1.519 232 D CA 0.113 54.098 54.000 -0.025 0.000 0.925 232 D CB -1.451 39.340 40.800 -0.014 0.000 1.620 232 D HN 0.282 nan 8.370 nan 0.000 0.390 233 E N 0.954 121.123 120.200 -0.051 0.000 2.440 233 E HA -0.148 4.203 4.350 0.002 0.000 0.246 233 E C 1.017 177.574 176.600 -0.072 0.000 1.165 233 E CA 1.331 57.695 56.400 -0.060 0.000 0.726 233 E CB -1.649 28.027 29.700 -0.040 0.000 1.271 233 E HN 0.917 nan 8.360 nan 0.000 0.397 234 G N -0.858 107.884 108.800 -0.097 0.000 2.160 234 G HA2 -0.356 3.605 3.960 0.002 0.000 0.251 234 G HA3 -0.356 3.605 3.960 0.002 0.000 0.251 234 G C 0.727 175.591 174.900 -0.060 0.000 1.008 234 G CA 0.418 45.451 45.100 -0.111 0.000 0.724 234 G HN 0.483 nan 8.290 nan 0.000 0.514 235 L N 0.366 121.568 121.223 -0.035 0.000 2.012 235 L HA 0.058 4.399 4.340 0.002 0.000 0.210 235 L C 2.462 179.336 176.870 0.007 0.000 1.073 235 L CA 3.063 57.897 54.840 -0.011 0.000 0.748 235 L CB -0.299 41.758 42.059 -0.002 0.000 0.891 235 L HN 0.471 nan 8.230 nan 0.000 0.431 236 E N -0.697 119.511 120.200 0.014 0.000 2.072 236 E HA -0.205 4.146 4.350 0.002 0.000 0.190 236 E C 2.325 178.951 176.600 0.044 0.000 0.982 236 E CA 1.039 57.468 56.400 0.048 0.000 0.803 236 E CB -0.166 29.573 29.700 0.065 0.000 0.755 236 E HN 0.543 nan 8.360 nan 0.000 0.453 237 L N 0.239 121.466 121.223 0.008 0.000 1.990 237 L HA -0.193 4.148 4.340 0.002 0.000 0.213 237 L C 2.400 179.272 176.870 0.003 0.000 1.072 237 L CA 1.917 56.756 54.840 -0.001 0.000 0.755 237 L CB -0.707 41.319 42.059 -0.056 0.000 0.889 237 L HN 0.256 nan 8.230 nan 0.000 0.432 238 G N -1.935 106.861 108.800 -0.006 0.000 2.422 238 G HA2 -0.205 3.756 3.960 0.002 0.000 0.218 238 G HA3 -0.205 3.756 3.960 0.002 0.000 0.218 238 G C 1.435 176.347 174.900 0.021 0.000 1.140 238 G CA 1.021 46.118 45.100 -0.004 0.000 0.775 238 G HN 0.372 nan 8.290 nan 0.000 0.545 239 T N 0.579 115.157 114.554 0.039 0.000 2.821 239 T HA -0.067 4.284 4.350 0.002 0.000 0.267 239 T C 2.375 177.137 174.700 0.103 0.000 1.046 239 T CA 1.307 63.447 62.100 0.067 0.000 1.139 239 T CB -0.094 68.819 68.868 0.075 0.000 0.871 239 T HN 0.333 nan 8.240 nan 0.000 0.454 240 Q N 0.277 120.138 119.800 0.101 0.000 1.994 240 Q HA -0.031 4.310 4.340 0.002 0.000 0.198 240 Q C 2.624 178.686 176.000 0.103 0.000 0.976 240 Q CA 0.999 56.888 55.803 0.142 0.000 0.828 240 Q CB -0.436 28.365 28.738 0.105 0.000 0.894 240 Q HN 0.261 nan 8.270 nan 0.000 0.432 241 V N 1.482 121.412 119.914 0.027 0.000 2.277 241 V HA -0.328 3.793 4.120 0.002 0.000 0.253 241 V C 2.242 178.365 176.094 0.048 0.000 1.067 241 V CA 1.854 64.141 62.300 -0.021 0.000 1.047 241 V CB -0.550 31.226 31.823 -0.078 0.000 0.649 241 V HN 0.376 nan 8.190 nan 0.000 0.447 242 L N -0.501 120.755 121.223 0.056 0.000 2.093 242 L HA -0.183 4.158 4.340 0.002 0.000 0.208 242 L C 2.273 179.227 176.870 0.139 0.000 1.085 242 L CA 1.933 56.823 54.840 0.083 0.000 0.755 242 L CB -0.492 41.606 42.059 0.064 0.000 0.904 242 L HN 0.408 nan 8.230 nan 0.000 0.435 243 D N -0.608 119.880 120.400 0.147 0.000 2.162 243 D HA -0.192 4.449 4.640 0.002 0.000 0.203 243 D C 1.940 178.306 176.300 0.110 0.000 0.967 243 D CA 0.578 54.699 54.000 0.201 0.000 0.840 243 D CB 0.074 41.038 40.800 0.274 0.000 0.972 243 D HN 0.173 nan 8.370 nan 0.000 0.482 244 F N 1.099 120.852 119.950 -0.329 0.000 2.025 244 F HA -0.215 4.313 4.527 0.002 0.000 0.297 244 F C 1.920 177.694 175.800 -0.043 0.000 1.132 244 F CA 1.678 59.291 58.000 -0.645 0.000 1.191 244 F CB -0.479 38.213 39.000 -0.513 0.000 0.963 244 F HN -0.051 nan 8.300 nan 0.000 0.481 245 L N -0.264 121.063 121.223 0.173 0.000 2.013 245 L HA -0.341 4.000 4.340 0.002 0.000 0.212 245 L C 2.761 179.698 176.870 0.113 0.000 1.073 245 L CA 1.974 56.894 54.840 0.133 0.000 0.753 245 L CB -1.487 40.645 42.059 0.123 0.000 0.890 245 L HN 0.388 nan 8.230 nan 0.000 0.432 246 H N -0.166 118.959 119.070 0.092 0.000 2.319 246 H HA -0.270 4.287 4.556 0.002 0.000 0.297 246 H C 2.279 177.669 175.328 0.104 0.000 1.097 246 H CA 2.425 58.560 56.048 0.144 0.000 1.285 246 H CB -0.155 29.724 29.762 0.195 0.000 1.368 246 H HN 0.303 nan 8.280 nan 0.000 0.495 247 F N 0.556 120.519 119.950 0.022 0.000 2.095 247 F HA -0.217 4.311 4.527 0.002 0.000 0.298 247 F C 2.046 177.712 175.800 -0.223 0.000 1.104 247 F CA 1.498 59.432 58.000 -0.111 0.000 1.232 247 F CB -0.664 38.213 39.000 -0.205 0.000 0.987 247 F HN 0.038 nan 8.300 nan 0.000 0.475 248 F N -0.335 119.624 119.950 0.015 0.000 2.661 248 F HA 0.002 4.530 4.527 0.002 0.000 0.298 248 F C 1.940 177.779 175.800 0.066 0.000 1.137 248 F CA 0.622 58.663 58.000 0.069 0.000 1.454 248 F CB -0.474 38.537 39.000 0.019 0.000 1.103 248 F HN -0.005 nan 8.300 nan 0.000 0.577 249 L N -1.378 119.834 121.223 -0.018 0.000 2.185 249 L HA -0.053 4.289 4.340 0.002 0.000 0.198 249 L C 2.016 178.609 176.870 -0.462 0.000 1.079 249 L CA 0.896 55.564 54.840 -0.286 0.000 0.780 249 L CB -0.286 41.437 42.059 -0.560 0.000 0.955 249 L HN 0.115 nan 8.230 nan 0.000 0.462 250 H N -1.504 117.415 119.070 -0.253 0.000 2.705 250 H HA 0.213 4.770 4.556 0.002 0.000 0.269 250 H C 0.981 176.143 175.328 -0.276 0.000 0.998 250 H CA 0.271 56.133 56.048 -0.308 0.000 1.193 250 H CB 0.986 30.450 29.762 -0.498 0.000 1.485 250 H HN 0.413 nan 8.280 nan 0.000 0.521 251 E N -0.027 120.009 120.200 -0.274 0.000 2.354 251 E HA 0.043 4.394 4.350 0.002 0.000 0.203 251 E C -0.188 176.117 176.600 -0.491 0.000 0.841 251 E CA -0.298 55.887 56.400 -0.359 0.000 1.046 251 E CB 0.617 30.070 29.700 -0.412 0.000 1.040 251 E HN -0.005 nan 8.360 nan 0.000 0.504 252 F N 3.058 122.527 119.950 -0.802 0.000 2.506 252 F HA 0.090 4.618 4.527 0.002 0.000 0.371 252 F C -0.084 175.579 175.800 -0.229 0.000 1.078 252 F CA -0.680 57.001 58.000 -0.532 0.000 1.195 252 F CB 0.576 39.310 39.000 -0.443 0.000 1.099 252 F HN -0.223 nan 8.300 nan 0.000 0.548 253 D N 3.919 123.811 120.400 -0.848 0.000 2.479 253 D HA 0.092 4.733 4.640 0.002 0.000 0.218 253 D C 1.034 176.786 176.300 -0.914 0.000 1.131 253 D CA 0.167 53.785 54.000 -0.636 0.000 0.916 253 D CB 0.692 41.274 40.800 -0.364 0.000 1.022 253 D HN 0.523 nan 8.370 nan 0.000 0.515 254 S N 2.341 117.606 115.700 -0.725 0.000 2.474 254 S HA -0.154 4.317 4.470 0.002 0.000 0.235 254 S C 1.168 175.639 174.600 -0.214 0.000 0.997 254 S CA 0.581 58.483 58.200 -0.496 0.000 0.949 254 S CB 0.052 63.267 63.200 0.024 0.000 0.766 254 S HN 0.375 nan 8.310 nan 0.000 0.517 255 D N 1.587 121.887 120.400 -0.167 0.000 2.277 255 D HA 0.090 4.731 4.640 0.002 0.000 0.208 255 D C 1.592 177.838 176.300 -0.090 0.000 0.962 255 D CA 0.924 54.879 54.000 -0.076 0.000 0.865 255 D CB 0.013 40.782 40.800 -0.052 0.000 0.939 255 D HN 0.567 nan 8.370 nan 0.000 0.510 256 K N -0.579 119.721 120.400 -0.167 0.000 2.440 256 K HA 0.201 4.522 4.320 0.002 0.000 0.207 256 K C 0.377 176.886 176.600 -0.151 0.000 1.112 256 K CA -0.025 56.183 56.287 -0.133 0.000 1.036 256 K CB 1.439 33.865 32.500 -0.125 0.000 0.935 256 K HN 0.050 nan 8.250 nan 0.000 0.564 257 Q N 0.693 120.344 119.800 -0.248 0.000 2.433 257 Q HA 0.487 4.828 4.340 0.002 0.000 0.279 257 Q C -1.180 174.826 176.000 0.009 0.000 1.105 257 Q CA -0.956 54.745 55.803 -0.169 0.000 0.815 257 Q CB 3.247 31.828 28.738 -0.262 0.000 1.403 257 Q HN -0.170 nan 8.270 nan 0.000 0.435 258 V N 2.062 122.023 119.914 0.078 0.000 2.444 258 V HA 0.362 4.483 4.120 0.002 0.000 0.294 258 V C -0.371 175.622 176.094 -0.167 0.000 1.022 258 V CA -0.698 61.620 62.300 0.030 0.000 0.850 258 V CB 1.496 33.277 31.823 -0.070 0.000 0.992 258 V HN 0.655 nan 8.190 nan 0.000 0.426 259 I N 4.301 124.628 120.570 -0.406 0.000 2.578 259 I HA 0.234 4.405 4.170 0.002 0.000 0.286 259 I C 0.594 176.428 176.117 -0.471 0.000 1.126 259 I CA 1.199 61.965 61.300 -0.890 0.000 1.380 259 I CB 0.463 38.048 38.000 -0.692 0.000 1.408 259 I HN 0.659 nan 8.210 nan 0.000 0.532 260 S N 6.462 121.912 115.700 -0.418 0.000 2.536 260 S HA 0.555 5.026 4.470 0.002 0.000 0.271 260 S C -0.001 174.698 174.600 0.164 0.000 1.134 260 S CA -0.744 57.419 58.200 -0.063 0.000 0.897 260 S CB 1.195 64.359 63.200 -0.060 0.000 1.094 260 S HN 0.560 nan 8.310 nan 0.000 0.473 261 L N 3.955 125.269 121.223 0.152 0.000 2.769 261 L HA 0.340 4.681 4.340 0.002 0.000 0.240 261 L C 1.013 178.076 176.870 0.323 0.000 1.163 261 L CA 0.004 54.998 54.840 0.256 0.000 0.962 261 L CB -0.355 41.788 42.059 0.140 0.000 1.258 261 L HN 0.564 nan 8.230 nan 0.000 0.513 262 N N 0.509 119.330 118.700 0.203 0.000 2.416 262 N HA 0.044 4.786 4.740 0.002 0.000 0.177 262 N C 0.032 175.696 175.510 0.256 0.000 1.036 262 N CA 0.604 53.755 53.050 0.169 0.000 0.901 262 N CB 0.341 38.843 38.487 0.026 0.000 0.976 262 N HN 0.225 nan 8.380 nan 0.000 0.444 263 R N -0.609 119.985 120.500 0.156 0.000 2.668 263 R HA 0.374 4.715 4.340 0.002 0.000 0.272 263 R C -2.780 173.258 176.300 -0.437 0.000 1.019 263 R CA -1.574 54.395 56.100 -0.218 0.000 0.894 263 R CB 2.067 32.291 30.300 -0.126 0.000 1.228 263 R HN -0.072 nan 8.270 nan 0.000 0.460 264 P HA 0.395 nan 4.420 nan 0.000 0.279 264 P C 0.118 177.288 177.300 -0.216 0.000 1.252 264 P CA 0.103 62.904 63.100 -0.500 0.000 0.811 264 P CB 1.223 32.568 31.700 -0.593 0.000 1.035 265 G N 1.127 109.863 108.800 -0.108 0.000 2.568 265 G HA2 -0.143 3.818 3.960 0.002 0.000 0.222 265 G HA3 -0.143 3.818 3.960 0.002 0.000 0.222 265 G C -0.975 173.955 174.900 0.051 0.000 1.321 265 G CA -0.612 44.462 45.100 -0.043 0.000 0.893 265 G HN 0.546 nan 8.290 nan 0.000 0.569 266 I N 1.230 121.831 120.570 0.050 0.000 2.385 266 I HA 0.529 4.700 4.170 0.002 0.000 0.294 266 I C 0.708 176.849 176.117 0.041 0.000 0.988 266 I CA -0.093 61.267 61.300 0.099 0.000 1.265 266 I CB 0.982 39.020 38.000 0.064 0.000 1.388 266 I HN 0.511 nan 8.210 nan 0.000 0.480 267 T N 4.472 119.054 114.554 0.046 0.000 2.807 267 T HA 0.459 4.810 4.350 0.002 0.000 0.279 267 T C 0.271 174.936 174.700 -0.057 0.000 0.993 267 T CA -0.520 61.556 62.100 -0.039 0.000 0.970 267 T CB 1.483 70.305 68.868 -0.076 0.000 0.950 267 T HN 0.742 nan 8.240 nan 0.000 0.441 268 T N 0.615 115.113 114.554 -0.093 0.000 2.928 268 T HA 0.436 4.787 4.350 0.002 0.000 0.284 268 T C 1.247 175.866 174.700 -0.135 0.000 1.008 268 T CA -0.986 61.057 62.100 -0.095 0.000 1.057 268 T CB 1.452 70.269 68.868 -0.086 0.000 1.018 268 T HN 0.457 nan 8.240 nan 0.000 0.493 269 K N 0.676 121.021 120.400 -0.092 0.000 2.057 269 K HA -0.157 4.164 4.320 0.002 0.000 0.207 269 K C 2.179 178.713 176.600 -0.109 0.000 1.049 269 K CA 1.579 57.824 56.287 -0.069 0.000 0.931 269 K CB -0.146 32.367 32.500 0.021 0.000 0.714 269 K HN 0.847 nan 8.250 nan 0.000 0.440 270 E N 1.663 121.811 120.200 -0.088 0.000 2.070 270 E HA -0.253 4.098 4.350 0.002 0.000 0.197 270 E C 1.942 178.473 176.600 -0.115 0.000 1.004 270 E CA 1.778 58.127 56.400 -0.085 0.000 0.805 270 E CB 0.036 29.696 29.700 -0.066 0.000 0.744 270 E HN 0.432 nan 8.360 nan 0.000 0.451 271 E N 0.175 120.295 120.200 -0.133 0.000 2.333 271 E HA -0.191 4.160 4.350 0.002 0.000 0.198 271 E C 1.931 178.405 176.600 -0.210 0.000 1.007 271 E CA 0.894 57.205 56.400 -0.149 0.000 0.845 271 E CB -0.154 29.462 29.700 -0.141 0.000 0.766 271 E HN 0.379 nan 8.360 nan 0.000 0.507 272 L N 0.236 121.275 121.223 -0.307 0.000 2.513 272 L HA 0.070 4.411 4.340 0.002 0.000 0.222 272 L C 0.100 176.783 176.870 -0.312 0.000 1.096 272 L CA 0.104 54.650 54.840 -0.490 0.000 0.857 272 L CB 0.110 41.514 42.059 -1.092 0.000 1.026 272 L HN 0.047 nan 8.230 nan 0.000 0.469 273 D N -0.916 119.381 120.400 -0.172 0.000 2.835 273 D HA -0.183 4.458 4.640 0.002 0.000 0.230 273 D C -0.748 175.548 176.300 -0.008 0.000 1.130 273 D CA 0.517 54.475 54.000 -0.070 0.000 0.738 273 D CB -1.056 39.711 40.800 -0.055 0.000 1.090 273 D HN 0.199 nan 8.370 nan 0.000 0.433 274 W N 1.492 122.528 121.300 -0.440 0.000 1.828 274 W HA 0.361 5.022 4.660 0.002 0.000 0.369 274 W C 0.956 177.174 176.519 -0.502 0.000 0.764 274 W CA -0.481 56.332 57.345 -0.886 0.000 1.660 274 W CB -0.471 28.576 29.460 -0.689 0.000 1.843 274 W HN -0.024 nan 8.180 nan 0.000 0.286 275 T N -3.104 111.369 114.554 -0.134 0.000 2.858 275 T HA 0.378 4.729 4.350 0.002 0.000 0.285 275 T C 1.230 176.004 174.700 0.123 0.000 1.052 275 T CA -0.808 61.307 62.100 0.026 0.000 1.009 275 T CB 2.573 71.446 68.868 0.008 0.000 1.241 275 T HN 0.034 nan 8.240 nan 0.000 0.542 276 K N 0.140 120.608 120.400 0.113 0.000 2.020 276 K HA -0.164 4.157 4.320 0.002 0.000 0.212 276 K C 2.469 179.149 176.600 0.133 0.000 1.050 276 K CA 1.817 58.177 56.287 0.121 0.000 0.929 276 K CB -0.658 31.894 32.500 0.086 0.000 0.714 276 K HN 0.598 nan 8.250 nan 0.000 0.443 277 S N 0.232 116.000 115.700 0.114 0.000 2.381 277 S HA -0.257 4.214 4.470 0.002 0.000 0.230 277 S C 1.954 176.682 174.600 0.212 0.000 1.052 277 S CA 1.754 60.044 58.200 0.150 0.000 1.068 277 S CB -0.288 62.953 63.200 0.068 0.000 0.918 277 S HN 0.452 nan 8.310 nan 0.000 0.448 278 A N 0.777 123.687 122.820 0.151 0.000 1.933 278 A HA -0.098 4.223 4.320 0.002 0.000 0.218 278 A C 1.991 179.778 177.584 0.338 0.000 1.175 278 A CA 1.662 53.825 52.037 0.211 0.000 0.628 278 A CB -0.724 18.345 19.000 0.115 0.000 0.814 278 A HN 0.746 nan 8.150 nan 0.000 0.444 279 E N -0.037 120.346 120.200 0.305 0.000 2.085 279 E HA -0.213 4.138 4.350 0.002 0.000 0.194 279 E C 1.478 178.113 176.600 0.058 0.000 0.994 279 E CA 1.257 57.726 56.400 0.114 0.000 0.801 279 E CB -0.253 29.470 29.700 0.039 0.000 0.743 279 E HN 0.558 nan 8.360 nan 0.000 0.453 280 D N 0.159 120.631 120.400 0.119 0.000 2.123 280 D HA -0.161 4.480 4.640 0.002 0.000 0.196 280 D C 1.665 177.973 176.300 0.014 0.000 0.992 280 D CA 1.085 55.115 54.000 0.050 0.000 0.833 280 D CB -0.335 40.506 40.800 0.068 0.000 0.954 280 D HN 0.141 nan 8.370 nan 0.000 0.455 281 F N 1.263 121.222 119.950 0.015 0.000 2.367 281 F HA 0.162 4.690 4.527 0.002 0.000 0.298 281 F C 1.672 177.478 175.800 0.010 0.000 1.094 281 F CA 0.067 58.078 58.000 0.018 0.000 1.409 281 F CB -0.561 38.460 39.000 0.035 0.000 1.064 281 F HN -0.174 nan 8.300 nan 0.000 0.528 282 A N 0.531 123.457 122.820 0.177 0.000 2.387 282 A HA 0.516 4.837 4.320 0.002 0.000 0.251 282 A C 0.254 177.835 177.584 -0.005 0.000 1.113 282 A CA 0.059 52.139 52.037 0.073 0.000 0.794 282 A CB 0.212 19.210 19.000 -0.003 0.000 1.069 282 A HN 0.390 nan 8.150 nan 0.000 0.506 283 R N -1.451 119.031 120.500 -0.029 0.000 5.532 283 R HA 0.257 4.599 4.340 0.002 0.000 0.254 283 R C -1.737 174.547 176.300 -0.028 0.000 0.953 283 R CA -0.060 56.016 56.100 -0.041 0.000 1.518 283 R CB 0.632 30.921 30.300 -0.020 0.000 1.203 283 R HN 0.865 nan 8.270 nan 0.000 0.691 284 M N 2.988 122.562 119.600 -0.043 0.000 2.386 284 M HA 0.355 4.836 4.480 0.002 0.000 0.293 284 M C 0.146 176.438 176.300 -0.014 0.000 1.120 284 M CA -0.036 55.250 55.300 -0.024 0.000 0.909 284 M CB 1.648 34.221 32.600 -0.044 0.000 1.661 284 M HN 0.734 nan 8.290 nan 0.000 0.452 285 N N 2.281 120.983 118.700 0.004 0.000 2.900 285 N HA -0.177 4.564 4.740 0.002 0.000 0.240 285 N C 0.325 175.838 175.510 0.005 0.000 0.953 285 N CA 2.451 55.507 53.050 0.009 0.000 0.950 285 N CB -1.097 37.396 38.487 0.010 0.000 1.102 285 N HN 1.281 nan 8.380 nan 0.000 0.593 286 G N -1.205 107.594 108.800 -0.001 0.000 2.260 286 G HA2 -0.163 3.799 3.960 0.002 0.000 0.179 286 G HA3 -0.163 3.799 3.960 0.002 0.000 0.179 286 G C -0.076 174.816 174.900 -0.013 0.000 1.002 286 G CA 0.661 45.759 45.100 -0.004 0.000 0.677 286 G HN 0.724 nan 8.290 nan 0.000 0.486 287 E N -0.410 119.777 120.200 -0.022 0.000 2.469 287 E HA 0.662 5.013 4.350 0.002 0.000 0.237 287 E C -0.431 176.127 176.600 -0.069 0.000 0.840 287 E CA -0.912 55.468 56.400 -0.034 0.000 0.894 287 E CB 0.876 30.565 29.700 -0.019 0.000 1.681 287 E HN -0.034 nan 8.360 nan 0.000 0.401 288 K N 1.408 121.754 120.400 -0.090 0.000 2.322 288 K HA 0.196 4.517 4.320 0.002 0.000 0.283 288 K C -0.774 175.677 176.600 -0.249 0.000 1.042 288 K CA -0.122 56.048 56.287 -0.195 0.000 0.958 288 K CB 0.846 33.207 32.500 -0.232 0.000 0.984 288 K HN 0.386 nan 8.250 nan 0.000 0.473 289 V N 3.840 123.542 119.914 -0.354 0.000 2.539 289 V HA 0.427 4.548 4.120 0.002 0.000 0.292 289 V C -0.465 175.215 176.094 -0.690 0.000 1.045 289 V CA -0.462 61.569 62.300 -0.449 0.000 0.945 289 V CB 1.325 32.842 31.823 -0.510 0.000 0.993 289 V HN 0.729 nan 8.190 nan 0.000 0.464 290 H N 4.294 123.077 119.070 -0.479 0.000 2.529 290 H HA 0.460 5.017 4.556 0.002 0.000 0.348 290 H C -1.343 173.671 175.328 -0.522 0.000 1.152 290 H CA -0.206 55.611 56.048 -0.385 0.000 1.202 290 H CB 2.015 31.668 29.762 -0.182 0.000 1.562 290 H HN 0.853 nan 8.280 nan 0.000 0.515 291 Y N 1.028 121.341 120.300 0.021 0.000 2.672 291 Y HA 0.077 4.628 4.550 0.002 0.000 0.272 291 Y C 1.473 177.421 175.900 0.079 0.000 1.055 291 Y CA -0.421 57.668 58.100 -0.019 0.000 1.151 291 Y CB 0.513 38.943 38.460 -0.051 0.000 1.190 291 Y HN 0.457 nan 8.280 nan 0.000 0.574 292 Q N -0.328 119.606 119.800 0.222 0.000 2.096 292 Q HA -0.077 4.264 4.340 0.002 0.000 0.197 292 Q C 0.315 176.503 176.000 0.312 0.000 0.964 292 Q CA 0.922 56.858 55.803 0.222 0.000 0.838 292 Q CB 0.553 29.392 28.738 0.168 0.000 0.906 292 Q HN 0.548 nan 8.270 nan 0.000 0.444 293 W N 0.924 122.280 121.300 0.093 0.000 2.463 293 W HA 0.327 4.988 4.660 0.002 0.000 0.316 293 W C -1.500 175.096 176.519 0.129 0.000 1.004 293 W CA -1.003 56.415 57.345 0.121 0.000 1.309 293 W CB 1.164 30.645 29.460 0.034 0.000 1.288 293 W HN -0.147 nan 8.180 nan 0.000 0.423 294 C N 7.183 126.475 119.300 -0.015 0.000 2.273 294 C HA 0.575 5.036 4.460 0.002 0.000 0.328 294 C C 0.311 175.324 174.990 0.039 0.000 1.275 294 C CA -0.232 58.883 59.018 0.162 0.000 1.704 294 C CB -0.282 27.704 27.740 0.410 0.000 2.326 294 C HN 0.445 nan 8.230 nan 0.000 0.517 295 I N 2.955 123.608 120.570 0.138 0.000 2.468 295 I HA 0.281 4.452 4.170 0.002 0.000 0.284 295 I C -0.059 176.179 176.117 0.202 0.000 1.038 295 I CA -0.156 61.164 61.300 0.035 0.000 1.083 295 I CB 1.196 39.168 38.000 -0.047 0.000 1.223 295 I HN 0.642 nan 8.210 nan 0.000 0.443 296 E N 5.961 126.266 120.200 0.175 0.000 2.289 296 E HA 0.051 4.402 4.350 0.002 0.000 0.278 296 E C -0.679 175.995 176.600 0.124 0.000 1.032 296 E CA -0.415 56.123 56.400 0.231 0.000 0.854 296 E CB 1.078 30.778 29.700 0.001 0.000 1.046 296 E HN 0.511 nan 8.360 nan 0.000 0.409 297 D N 5.208 125.720 120.400 0.188 0.000 2.348 297 D HA 0.059 4.700 4.640 0.002 0.000 0.253 297 D C -1.741 174.607 176.300 0.080 0.000 1.161 297 D CA -1.836 52.263 54.000 0.166 0.000 0.876 297 D CB 1.467 42.413 40.800 0.243 0.000 1.160 297 D HN 0.306 nan 8.370 nan 0.000 0.459 298 P HA -0.097 nan 4.420 nan 0.000 0.220 298 P C 0.157 177.163 177.300 -0.489 0.000 1.148 298 P CA 1.174 64.084 63.100 -0.316 0.000 0.803 298 P CB 0.150 31.532 31.700 -0.530 0.000 0.782 299 Y N -1.862 118.511 120.300 0.122 0.000 2.638 299 Y HA 0.199 4.750 4.550 0.002 0.000 0.275 299 Y C 1.181 177.132 175.900 0.084 0.000 1.122 299 Y CA -0.225 57.926 58.100 0.086 0.000 1.266 299 Y CB -0.206 38.293 38.460 0.065 0.000 1.317 299 Y HN -0.198 nan 8.280 nan 0.000 0.501 300 E N 1.360 121.700 120.200 0.233 0.000 2.343 300 E HA 0.193 4.544 4.350 0.002 0.000 0.269 300 E C -0.914 175.781 176.600 0.158 0.000 1.047 300 E CA -0.706 55.802 56.400 0.180 0.000 0.874 300 E CB 2.054 31.860 29.700 0.176 0.000 1.033 300 E HN -0.000 nan 8.360 nan 0.000 0.409 301 L N 3.348 124.653 121.223 0.137 0.000 2.319 301 L HA 0.083 4.424 4.340 0.002 0.000 0.280 301 L C 0.347 177.321 176.870 0.173 0.000 1.099 301 L CA 0.314 55.232 54.840 0.130 0.000 0.828 301 L CB -0.371 41.748 42.059 0.101 0.000 1.150 301 L HN 0.597 nan 8.230 nan 0.000 0.442 302 N N 2.658 121.493 118.700 0.224 0.000 2.735 302 N HA -0.254 4.487 4.740 0.002 0.000 0.248 302 N C -0.936 174.802 175.510 0.380 0.000 1.083 302 N CA 0.985 54.255 53.050 0.367 0.000 0.703 302 N CB -1.132 37.530 38.487 0.291 0.000 1.005 302 N HN 0.529 nan 8.380 nan 0.000 0.550 303 L N 0.810 122.240 121.223 0.344 0.000 2.257 303 L HA 0.469 4.810 4.340 0.002 0.000 0.290 303 L C -0.050 176.968 176.870 0.246 0.000 1.044 303 L CA -0.608 54.372 54.840 0.233 0.000 0.810 303 L CB 0.891 43.066 42.059 0.194 0.000 1.193 303 L HN 0.215 nan 8.230 nan 0.000 0.425 304 N N 3.721 122.400 118.700 -0.034 0.000 2.414 304 N HA 0.130 4.871 4.740 0.002 0.000 0.256 304 N C 0.674 176.159 175.510 -0.041 0.000 1.029 304 N CA -0.322 52.628 53.050 -0.166 0.000 0.948 304 N CB 1.433 39.534 38.487 -0.645 0.000 1.102 304 N HN 0.452 nan 8.380 nan 0.000 0.496 305 V N 2.638 122.575 119.914 0.038 0.000 2.759 305 V HA -0.000 4.121 4.120 0.002 0.000 0.256 305 V C 1.812 177.905 176.094 -0.001 0.000 1.080 305 V CA 1.794 64.108 62.300 0.023 0.000 1.101 305 V CB -0.663 31.136 31.823 -0.040 0.000 0.698 305 V HN 0.781 nan 8.190 nan 0.000 0.477 306 G N 0.753 109.562 108.800 0.014 0.000 3.314 306 G HA2 0.004 3.965 3.960 0.002 0.000 0.238 306 G HA3 0.004 3.965 3.960 0.002 0.000 0.238 306 G C 1.429 176.331 174.900 0.003 0.000 1.184 306 G CA 0.081 45.222 45.100 0.069 0.000 0.806 306 G HN 0.613 nan 8.290 nan 0.000 0.536 307 R N -0.213 120.245 120.500 -0.070 0.000 2.193 307 R HA 0.015 4.356 4.340 0.002 0.000 0.229 307 R C 1.027 177.303 176.300 -0.040 0.000 1.110 307 R CA 1.105 57.121 56.100 -0.139 0.000 0.988 307 R CB -0.216 29.978 30.300 -0.177 0.000 0.871 307 R HN 0.118 nan 8.270 nan 0.000 0.458 308 N N 0.869 119.550 118.700 -0.032 0.000 2.336 308 N HA 0.056 4.797 4.740 0.002 0.000 0.189 308 N C -0.444 174.982 175.510 -0.139 0.000 1.113 308 N CA 0.191 53.214 53.050 -0.045 0.000 0.858 308 N CB 0.911 39.374 38.487 -0.040 0.000 0.970 308 N HN -0.004 nan 8.380 nan 0.000 0.471 309 V N 3.062 122.908 119.914 -0.114 0.000 2.352 309 V HA 0.042 4.163 4.120 0.002 0.000 0.253 309 V C 0.950 176.889 176.094 -0.259 0.000 1.083 309 V CA -0.286 61.921 62.300 -0.154 0.000 0.993 309 V CB -0.341 31.453 31.823 -0.047 0.000 1.111 309 V HN 0.218 nan 8.190 nan 0.000 0.490 310 T N 3.813 118.102 114.554 -0.441 0.000 2.788 310 T HA 0.241 4.592 4.350 0.002 0.000 0.287 310 T C -1.539 172.981 174.700 -0.301 0.000 1.007 310 T CA -1.554 60.197 62.100 -0.581 0.000 1.005 310 T CB 0.947 69.490 68.868 -0.542 0.000 1.012 310 T HN 0.339 nan 8.240 nan 0.000 0.530 311 P HA -0.070 nan 4.420 nan 0.000 0.216 311 P C 1.716 178.900 177.300 -0.194 0.000 1.150 311 P CA 0.415 63.443 63.100 -0.120 0.000 0.843 311 P CB -0.084 31.582 31.700 -0.057 0.000 0.787 312 L N -0.006 121.045 121.223 -0.286 0.000 2.017 312 L HA -0.160 4.181 4.340 0.002 0.000 0.208 312 L C 1.993 178.372 176.870 -0.817 0.000 1.073 312 L CA 2.080 56.639 54.840 -0.468 0.000 0.745 312 L CB -0.899 40.885 42.059 -0.457 0.000 0.894 312 L HN -0.199 nan 8.230 nan 0.000 0.432 313 K N -0.760 119.214 120.400 -0.709 0.000 2.148 313 K HA -0.198 4.123 4.320 0.002 0.000 0.204 313 K C 2.224 178.614 176.600 -0.350 0.000 1.050 313 K CA 1.279 57.195 56.287 -0.618 0.000 0.942 313 K CB -0.198 32.078 32.500 -0.374 0.000 0.724 313 K HN 0.220 nan 8.250 nan 0.000 0.446 314 R N 1.929 122.268 120.500 -0.269 0.000 2.091 314 R HA -0.191 4.150 4.340 0.002 0.000 0.238 314 R C 1.731 177.959 176.300 -0.119 0.000 1.136 314 R CA 2.155 58.155 56.100 -0.167 0.000 0.959 314 R CB -0.634 29.651 30.300 -0.026 0.000 0.856 314 R HN 0.114 nan 8.270 nan 0.000 0.437 315 D N -0.630 119.692 120.400 -0.130 0.000 2.106 315 D HA -0.202 4.439 4.640 0.002 0.000 0.191 315 D C 1.562 177.918 176.300 0.095 0.000 0.997 315 D CA 1.669 55.648 54.000 -0.036 0.000 0.834 315 D CB -0.199 40.570 40.800 -0.052 0.000 0.956 315 D HN 0.248 nan 8.370 nan 0.000 0.448 316 F N 0.209 120.133 119.950 -0.043 0.000 2.134 316 F HA -0.047 4.481 4.527 0.002 0.000 0.299 316 F C 2.276 178.104 175.800 0.046 0.000 1.097 316 F CA 0.444 58.438 58.000 -0.010 0.000 1.264 316 F CB -1.423 37.595 39.000 0.030 0.000 1.001 316 F HN 0.092 nan 8.300 nan 0.000 0.479 317 L N 0.607 121.924 121.223 0.156 0.000 2.017 317 L HA -0.162 4.179 4.340 0.002 0.000 0.208 317 L C 2.580 179.497 176.870 0.078 0.000 1.073 317 L CA 1.788 56.652 54.840 0.040 0.000 0.745 317 L CB -0.789 41.096 42.059 -0.290 0.000 0.894 317 L HN 0.063 nan 8.230 nan 0.000 0.432 318 R N -0.734 119.784 120.500 0.029 0.000 2.096 318 R HA -0.163 4.178 4.340 0.002 0.000 0.235 318 R C 2.492 178.844 176.300 0.086 0.000 1.127 318 R CA 1.527 57.663 56.100 0.060 0.000 0.968 318 R CB -0.160 30.168 30.300 0.048 0.000 0.861 318 R HN 0.372 nan 8.270 nan 0.000 0.440 319 R N -0.881 119.656 120.500 0.061 0.000 2.073 319 R HA -0.124 4.217 4.340 0.002 0.000 0.234 319 R C 2.342 178.637 176.300 -0.007 0.000 1.134 319 R CA 1.609 57.701 56.100 -0.014 0.000 0.952 319 R CB -0.339 29.893 30.300 -0.113 0.000 0.850 319 R HN 0.428 nan 8.270 nan 0.000 0.433 320 H N 0.462 119.615 119.070 0.139 0.000 2.389 320 H HA -0.076 4.481 4.556 0.002 0.000 0.299 320 H C 2.219 177.800 175.328 0.421 0.000 1.081 320 H CA 1.242 57.436 56.048 0.243 0.000 1.345 320 H CB -0.089 29.752 29.762 0.130 0.000 1.393 320 H HN 0.180 nan 8.280 nan 0.000 0.520 321 L N 0.533 122.029 121.223 0.456 0.000 2.131 321 L HA -0.175 4.166 4.340 0.002 0.000 0.210 321 L C 2.382 179.358 176.870 0.177 0.000 1.092 321 L CA 1.207 56.236 54.840 0.315 0.000 0.759 321 L CB -0.243 41.955 42.059 0.232 0.000 0.903 321 L HN 0.262 nan 8.230 nan 0.000 0.435 322 E N -0.323 119.962 120.200 0.143 0.000 2.046 322 E HA -0.184 4.167 4.350 0.002 0.000 0.190 322 E C 2.103 178.771 176.600 0.112 0.000 0.982 322 E CA 0.652 57.115 56.400 0.105 0.000 0.800 322 E CB 0.047 29.793 29.700 0.078 0.000 0.756 322 E HN 0.150 nan 8.360 nan 0.000 0.449 323 K N 0.425 120.902 120.400 0.129 0.000 2.365 323 K HA 0.005 4.326 4.320 0.002 0.000 0.199 323 K C 1.663 178.366 176.600 0.172 0.000 1.045 323 K CA 0.688 57.053 56.287 0.130 0.000 0.962 323 K CB 0.147 32.712 32.500 0.108 0.000 0.759 323 K HN 0.074 nan 8.250 nan 0.000 0.469 324 A N 0.550 123.487 122.820 0.195 0.000 2.021 324 A HA -0.016 4.305 4.320 0.002 0.000 0.216 324 A C 2.001 179.580 177.584 -0.008 0.000 1.163 324 A CA 0.376 52.462 52.037 0.081 0.000 0.676 324 A CB -0.166 18.752 19.000 -0.137 0.000 0.818 324 A HN 0.212 nan 8.150 nan 0.000 0.453 325 R N 0.125 120.646 120.500 0.034 0.000 2.127 325 R HA -0.129 4.212 4.340 0.002 0.000 0.238 325 R C 0.677 176.999 176.300 0.036 0.000 1.134 325 R CA 1.630 57.755 56.100 0.041 0.000 0.975 325 R CB -0.147 30.202 30.300 0.081 0.000 0.865 325 R HN 0.539 nan 8.270 nan 0.000 0.447 326 D N -1.567 118.860 120.400 0.044 0.000 2.392 326 D HA -0.033 4.608 4.640 0.002 0.000 0.206 326 D C 1.372 177.690 176.300 0.030 0.000 1.046 326 D CA 0.975 54.998 54.000 0.037 0.000 0.865 326 D CB 0.504 41.330 40.800 0.043 0.000 0.969 326 D HN 0.277 nan 8.370 nan 0.000 0.509 327 T N -2.092 112.484 114.554 0.037 0.000 3.092 327 T HA 0.458 4.810 4.350 0.002 0.000 0.258 327 T C 1.038 175.745 174.700 0.010 0.000 1.031 327 T CA 0.345 62.466 62.100 0.035 0.000 0.925 327 T CB 0.178 69.090 68.868 0.072 0.000 1.036 327 T HN 0.115 nan 8.240 nan 0.000 0.544 328 A N 1.620 124.431 122.820 -0.016 0.000 2.466 328 A HA -0.096 4.225 4.320 0.002 0.000 0.295 328 A C 0.955 178.490 177.584 -0.081 0.000 1.465 328 A CA 0.754 52.760 52.037 -0.052 0.000 0.744 328 A CB -2.693 16.283 19.000 -0.040 0.000 1.098 328 A HN 1.352 nan 8.150 nan 0.000 0.402 329 L N -1.658 119.481 121.223 -0.140 0.000 3.660 329 L HA -0.278 4.063 4.340 0.002 0.000 0.440 329 L C 0.968 177.910 176.870 0.120 0.000 1.262 329 L CA 0.602 55.330 54.840 -0.187 0.000 0.837 329 L CB -1.668 40.181 42.059 -0.350 0.000 1.689 329 L HN 1.104 nan 8.230 nan 0.000 0.890 330 L N -1.919 119.392 121.223 0.146 0.000 3.865 330 L HA -0.300 4.041 4.340 0.002 0.000 0.408 330 L C 1.404 178.292 176.870 0.029 0.000 1.209 330 L CA 1.092 56.000 54.840 0.113 0.000 0.940 330 L CB -2.040 40.106 42.059 0.145 0.000 1.971 330 L HN 0.809 nan 8.230 nan 0.000 0.899 331 T N -5.061 109.492 114.554 -0.003 0.000 3.058 331 T HA 0.210 4.561 4.350 0.002 0.000 0.247 331 T C 1.298 175.981 174.700 -0.029 0.000 0.987 331 T CA 0.469 62.546 62.100 -0.038 0.000 1.062 331 T CB 0.114 68.936 68.868 -0.076 0.000 1.048 331 T HN 0.274 nan 8.240 nan 0.000 0.468 332 I N 2.026 122.585 120.570 -0.018 0.000 3.291 332 I HA 0.170 4.341 4.170 0.002 0.000 0.279 332 I C 1.189 177.302 176.117 -0.005 0.000 1.294 332 I CA -0.004 61.288 61.300 -0.013 0.000 1.428 332 I CB 0.212 38.205 38.000 -0.010 0.000 1.070 332 I HN 0.200 nan 8.210 nan 0.000 0.478 333 V N 0.000 119.914 119.914 0.001 0.000 2.409 333 V HA 0.000 4.121 4.120 0.002 0.000 0.244 333 V CA 0.000 62.302 62.300 0.003 0.000 1.235 333 V CB 0.000 31.830 31.823 0.012 0.000 1.184 333 V HN 0.000 nan 8.190 nan 0.000 0.556