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 2q0d_1_B DATA FIRST_RESID 3 DATA SEQUENCE PSPAVVGRSL VNSFKQFVSK DLHTRHVDAT YRLVLDCVAA VDXXXRLYTF DATA SEQUENCE GSTVVYGVHE KGSDVDFVVL NKTDVEDGKG GDAATQVAKG LQADILAKLA DATA SEQUENCE RVIRQKHLSW NVEEVXXXXX 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 0.000 177.306 177.300 0.009 0.000 1.155 3 P CA 0.000 63.106 63.100 0.010 0.000 0.800 3 P CB 0.000 31.710 31.700 0.017 0.000 0.726 4 S N 0.757 116.460 115.700 0.005 0.000 2.576 4 S HA 0.392 4.862 4.470 -0.000 0.000 0.276 4 S C -1.220 173.382 174.600 0.003 0.000 1.339 4 S CA -0.528 57.675 58.200 0.005 0.000 1.039 4 S CB 1.504 64.706 63.200 0.002 0.000 0.902 4 S HN -0.132 nan 8.310 nan 0.000 0.516 5 P HA -0.140 nan 4.420 nan 0.000 0.216 5 P C 1.608 178.906 177.300 -0.003 0.000 1.154 5 P CA 2.173 65.276 63.100 0.006 0.000 0.865 5 P CB -0.225 31.482 31.700 0.012 0.000 0.789 6 A N -0.915 121.902 122.820 -0.006 0.000 1.902 6 A HA -0.158 4.162 4.320 -0.000 0.000 0.217 6 A C 2.348 179.923 177.584 -0.016 0.000 1.181 6 A CA 1.839 53.868 52.037 -0.013 0.000 0.623 6 A CB -1.631 17.363 19.000 -0.011 0.000 0.818 6 A HN 0.058 nan 8.150 nan 0.000 0.443 7 V N -0.660 119.247 119.914 -0.012 0.000 2.379 7 V HA -0.183 3.937 4.120 -0.000 0.000 0.245 7 V C 2.560 178.645 176.094 -0.015 0.000 1.044 7 V CA 1.736 64.029 62.300 -0.013 0.000 1.036 7 V CB -0.555 31.264 31.823 -0.008 0.000 0.664 7 V HN 0.361 nan 8.190 nan 0.000 0.453 8 V N 0.958 120.864 119.914 -0.013 0.000 2.295 8 V HA -0.211 3.909 4.120 -0.000 0.000 0.246 8 V C 2.627 178.707 176.094 -0.023 0.000 1.049 8 V CA 2.355 64.645 62.300 -0.017 0.000 1.024 8 V CB -1.329 30.486 31.823 -0.013 0.000 0.648 8 V HN 0.612 nan 8.190 nan 0.000 0.447 9 G N -0.800 107.985 108.800 -0.025 0.000 2.418 9 G HA2 -0.297 3.662 3.960 -0.000 0.000 0.217 9 G HA3 -0.297 3.662 3.960 -0.000 0.000 0.217 9 G C 1.708 176.580 174.900 -0.048 0.000 1.158 9 G CA 0.922 45.998 45.100 -0.039 0.000 0.771 9 G HN 0.414 nan 8.290 nan 0.000 0.545 10 R N 0.198 120.674 120.500 -0.040 0.000 2.091 10 R HA -0.112 4.228 4.340 -0.000 0.000 0.238 10 R C 2.779 179.057 176.300 -0.036 0.000 1.136 10 R CA 1.807 57.883 56.100 -0.040 0.000 0.959 10 R CB -0.469 29.813 30.300 -0.031 0.000 0.856 10 R HN 0.384 nan 8.270 nan 0.000 0.437 11 S N 0.235 115.916 115.700 -0.032 0.000 2.348 11 S HA -0.116 4.353 4.470 -0.000 0.000 0.221 11 S C 1.968 176.544 174.600 -0.039 0.000 1.033 11 S CA 1.365 59.544 58.200 -0.035 0.000 1.010 11 S CB -0.219 62.961 63.200 -0.033 0.000 0.891 11 S HN 0.343 nan 8.310 nan 0.000 0.442 12 L N 0.976 122.184 121.223 -0.024 0.000 2.017 12 L HA -0.081 4.259 4.340 -0.000 0.000 0.208 12 L C 2.537 179.472 176.870 0.107 0.000 1.073 12 L CA 1.072 55.927 54.840 0.025 0.000 0.745 12 L CB -0.773 41.328 42.059 0.071 0.000 0.894 12 L HN 0.205 nan 8.230 nan 0.000 0.432 13 V N 0.461 120.373 119.914 -0.004 0.000 2.252 13 V HA -0.341 3.779 4.120 -0.000 0.000 0.249 13 V C 2.290 178.393 176.094 0.015 0.000 1.056 13 V CA 2.180 64.442 62.300 -0.063 0.000 1.022 13 V CB -0.699 31.043 31.823 -0.135 0.000 0.641 13 V HN 0.531 nan 8.190 nan 0.000 0.445 14 N N 0.590 119.285 118.700 -0.008 0.000 2.166 14 N HA -0.125 4.615 4.740 -0.000 0.000 0.186 14 N C 2.042 177.543 175.510 -0.016 0.000 1.019 14 N CA 1.739 54.785 53.050 -0.008 0.000 0.856 14 N CB -0.463 38.010 38.487 -0.023 0.000 0.993 14 N HN 0.669 nan 8.380 nan 0.000 0.426 15 S N -0.457 115.201 115.700 -0.069 0.000 2.507 15 S HA 0.016 4.486 4.470 -0.000 0.000 0.235 15 S C 1.377 175.815 174.600 -0.270 0.000 0.988 15 S CA 0.408 58.492 58.200 -0.192 0.000 0.944 15 S CB -0.517 62.504 63.200 -0.297 0.000 0.762 15 S HN 0.244 nan 8.310 nan 0.000 0.526 16 F N 0.988 120.940 119.950 0.003 0.000 2.695 16 F HA 0.420 4.947 4.527 -0.000 0.000 0.303 16 F C 2.016 177.896 175.800 0.132 0.000 1.091 16 F CA -0.576 57.478 58.000 0.092 0.000 1.300 16 F CB 0.268 39.329 39.000 0.102 0.000 1.071 16 F HN -0.026 nan 8.300 nan 0.000 0.578 17 K N 0.397 120.909 120.400 0.186 0.000 2.059 17 K HA -0.268 4.052 4.320 -0.000 0.000 0.212 17 K C 1.994 178.675 176.600 0.134 0.000 1.050 17 K CA 1.384 57.748 56.287 0.127 0.000 0.927 17 K CB -0.510 32.025 32.500 0.058 0.000 0.714 17 K HN 0.230 nan 8.250 nan 0.000 0.447 18 Q N -0.458 119.422 119.800 0.134 0.000 2.364 18 Q HA -0.029 4.311 4.340 -0.000 0.000 0.207 18 Q C 1.685 177.792 176.000 0.180 0.000 0.970 18 Q CA 0.980 56.854 55.803 0.117 0.000 0.888 18 Q CB -0.153 28.635 28.738 0.083 0.000 0.951 18 Q HN 0.338 nan 8.270 nan 0.000 0.469 19 F N -1.591 118.437 119.950 0.129 0.000 2.317 19 F HA 0.037 4.564 4.527 -0.000 0.000 0.290 19 F C 1.629 177.521 175.800 0.152 0.000 1.075 19 F CA 0.447 58.540 58.000 0.156 0.000 1.380 19 F CB -0.015 39.154 39.000 0.281 0.000 1.093 19 F HN -0.112 nan 8.300 nan 0.000 0.524 20 V N 0.526 120.584 119.914 0.240 0.000 2.250 20 V HA -0.376 3.744 4.120 -0.000 0.000 0.250 20 V C 2.739 178.814 176.094 -0.030 0.000 1.060 20 V CA 2.222 64.589 62.300 0.112 0.000 1.030 20 V CB -1.565 30.351 31.823 0.155 0.000 0.643 20 V HN 0.600 nan 8.190 nan 0.000 0.445 21 S N -0.357 115.343 115.700 0.001 0.000 2.400 21 S HA -0.258 4.212 4.470 -0.000 0.000 0.234 21 S C 1.134 175.692 174.600 -0.070 0.000 1.049 21 S CA 1.459 59.647 58.200 -0.020 0.000 1.039 21 S CB -0.401 62.802 63.200 0.005 0.000 0.856 21 S HN 0.654 nan 8.310 nan 0.000 0.465 22 K N 1.341 121.656 120.400 -0.143 0.000 2.168 22 K HA 0.157 4.477 4.320 -0.000 0.000 0.258 22 K C -0.667 175.821 176.600 -0.187 0.000 1.010 22 K CA -0.175 56.009 56.287 -0.171 0.000 0.929 22 K CB 0.397 32.766 32.500 -0.219 0.000 0.998 22 K HN 0.274 nan 8.250 nan 0.000 0.479 23 D N 2.152 122.474 120.400 -0.129 0.000 2.295 23 D HA 0.062 4.702 4.640 -0.000 0.000 0.248 23 D C 0.008 176.237 176.300 -0.119 0.000 1.154 23 D CA -0.292 53.652 54.000 -0.093 0.000 0.857 23 D CB 0.652 41.428 40.800 -0.041 0.000 1.117 23 D HN 0.152 nan 8.370 nan 0.000 0.468 24 L N 3.852 125.005 121.223 -0.117 0.000 2.741 24 L HA 0.125 4.465 4.340 -0.000 0.000 0.237 24 L C 0.789 177.591 176.870 -0.113 0.000 1.178 24 L CA -0.096 54.688 54.840 -0.093 0.000 0.973 24 L CB -1.693 40.319 42.059 -0.078 0.000 1.255 24 L HN 0.564 nan 8.230 nan 0.000 0.498 25 H N 0.701 119.583 119.070 -0.314 0.000 2.771 25 H HA 0.059 4.614 4.556 -0.000 0.000 0.364 25 H C 0.893 176.144 175.328 -0.128 0.000 1.133 25 H CA 1.096 56.825 56.048 -0.532 0.000 1.423 25 H CB 1.349 30.875 29.762 -0.393 0.000 1.425 25 H HN 0.169 nan 8.280 nan 0.000 0.606 26 T N 0.361 114.977 114.554 0.104 0.000 3.069 26 T HA 0.145 4.494 4.350 -0.000 0.000 0.252 26 T C 1.695 176.500 174.700 0.175 0.000 1.053 26 T CA -0.321 61.866 62.100 0.145 0.000 0.964 26 T CB 0.264 69.184 68.868 0.086 0.000 1.005 26 T HN 0.486 nan 8.240 nan 0.000 0.532 27 R N 0.577 121.228 120.500 0.252 0.000 2.133 27 R HA -0.160 4.179 4.340 -0.000 0.000 0.247 27 R C 2.002 178.321 176.300 0.031 0.000 1.151 27 R CA 2.015 58.169 56.100 0.089 0.000 0.971 27 R CB -0.457 29.812 30.300 -0.052 0.000 0.866 27 R HN 0.549 nan 8.270 nan 0.000 0.447 28 H N -0.658 118.430 119.070 0.030 0.000 2.363 28 H HA -0.040 4.516 4.556 -0.000 0.000 0.301 28 H C 2.079 177.398 175.328 -0.014 0.000 1.074 28 H CA 1.357 57.417 56.048 0.021 0.000 1.354 28 H CB -0.085 29.708 29.762 0.052 0.000 1.397 28 H HN -0.074 nan 8.280 nan 0.000 0.516 29 V N 0.847 120.776 119.914 0.026 0.000 2.343 29 V HA -0.232 3.888 4.120 -0.000 0.000 0.247 29 V C 1.594 177.747 176.094 0.097 0.000 1.051 29 V CA 2.036 64.308 62.300 -0.047 0.000 1.036 29 V CB -0.318 31.371 31.823 -0.222 0.000 0.654 29 V HN 0.449 nan 8.190 nan 0.000 0.451 30 D N 0.602 121.047 120.400 0.075 0.000 2.144 30 D HA -0.102 4.538 4.640 -0.000 0.000 0.199 30 D C 2.207 178.593 176.300 0.142 0.000 0.984 30 D CA 1.573 55.638 54.000 0.108 0.000 0.834 30 D CB -0.413 40.422 40.800 0.058 0.000 0.955 30 D HN 0.438 nan 8.370 nan 0.000 0.465 31 A N 0.207 123.073 122.820 0.076 0.000 1.902 31 A HA -0.156 4.164 4.320 -0.000 0.000 0.217 31 A C 2.318 179.942 177.584 0.068 0.000 1.181 31 A CA 2.019 54.086 52.037 0.051 0.000 0.623 31 A CB -0.916 18.080 19.000 -0.007 0.000 0.818 31 A HN 0.226 nan 8.150 nan 0.000 0.443 32 T N -1.541 113.062 114.554 0.082 0.000 2.777 32 T HA -0.162 4.187 4.350 -0.000 0.000 0.266 32 T C 1.779 176.408 174.700 -0.118 0.000 1.040 32 T CA 1.569 63.682 62.100 0.020 0.000 1.141 32 T CB -0.452 68.449 68.868 0.054 0.000 0.868 32 T HN 0.575 nan 8.240 nan 0.000 0.444 33 Y N 2.104 122.364 120.300 -0.067 0.000 2.165 33 Y HA -0.186 4.364 4.550 -0.000 0.000 0.286 33 Y C 2.476 178.280 175.900 -0.160 0.000 1.155 33 Y CA 1.387 59.414 58.100 -0.121 0.000 1.164 33 Y CB -0.144 38.415 38.460 0.165 0.000 0.978 33 Y HN 0.003 nan 8.280 nan 0.000 0.513 34 R N -0.759 119.712 120.500 -0.049 0.000 2.092 34 R HA -0.106 4.233 4.340 -0.000 0.000 0.231 34 R C 1.994 178.208 176.300 -0.143 0.000 1.119 34 R CA 1.393 57.428 56.100 -0.108 0.000 0.970 34 R CB -0.430 29.884 30.300 0.024 0.000 0.864 34 R HN 0.276 nan 8.270 nan 0.000 0.440 35 L N -0.228 120.941 121.223 -0.090 0.000 2.201 35 L HA -0.103 4.237 4.340 -0.000 0.000 0.212 35 L C 1.891 178.685 176.870 -0.127 0.000 1.105 35 L CA 1.343 56.158 54.840 -0.041 0.000 0.775 35 L CB -0.110 41.985 42.059 0.061 0.000 0.913 35 L HN -0.005 nan 8.230 nan 0.000 0.440 36 V N -1.490 118.236 119.914 -0.313 0.000 3.052 36 V HA -0.091 4.029 4.120 -0.000 0.000 0.254 36 V C 2.136 178.000 176.094 -0.384 0.000 1.100 36 V CA 0.478 62.535 62.300 -0.405 0.000 1.112 36 V CB -0.068 31.238 31.823 -0.863 0.000 0.738 36 V HN 0.280 nan 8.190 nan 0.000 0.469 37 L N 0.639 121.592 121.223 -0.450 0.000 2.141 37 L HA -0.123 4.217 4.340 -0.000 0.000 0.209 37 L C 1.997 178.739 176.870 -0.213 0.000 1.094 37 L CA 1.934 56.535 54.840 -0.399 0.000 0.763 37 L CB -0.632 41.131 42.059 -0.494 0.000 0.908 37 L HN 0.293 nan 8.230 nan 0.000 0.437 38 D N -1.142 119.165 120.400 -0.154 0.000 2.117 38 D HA -0.165 4.474 4.640 -0.000 0.000 0.198 38 D C 2.308 178.564 176.300 -0.072 0.000 0.982 38 D CA 1.653 55.599 54.000 -0.089 0.000 0.828 38 D CB -0.616 40.151 40.800 -0.055 0.000 0.967 38 D HN 0.415 nan 8.370 nan 0.000 0.464 39 C N 0.300 119.560 119.300 -0.068 0.000 2.440 39 C HA -0.018 4.442 4.460 -0.000 0.000 0.278 39 C C 2.929 177.891 174.990 -0.048 0.000 1.295 39 C CA 0.001 58.993 59.018 -0.042 0.000 1.738 39 C CB -0.765 26.966 27.740 -0.014 0.000 1.987 39 C HN 0.153 nan 8.230 nan 0.000 0.492 40 V N 1.488 121.356 119.914 -0.077 0.000 2.323 40 V HA -0.128 3.991 4.120 -0.000 0.000 0.244 40 V C 2.736 178.802 176.094 -0.047 0.000 1.041 40 V CA 2.108 64.370 62.300 -0.064 0.000 1.025 40 V CB -1.235 30.533 31.823 -0.092 0.000 0.656 40 V HN 0.547 nan 8.190 nan 0.000 0.451 41 A N -0.160 122.624 122.820 -0.061 0.000 2.125 41 A HA -0.016 4.304 4.320 -0.000 0.000 0.219 41 A C 2.269 179.835 177.584 -0.031 0.000 1.156 41 A CA 1.737 53.748 52.037 -0.043 0.000 0.671 41 A CB -0.493 18.475 19.000 -0.054 0.000 0.794 41 A HN 0.562 nan 8.150 nan 0.000 0.459 42 A N -0.689 122.111 122.820 -0.033 0.000 1.975 42 A HA 0.179 4.499 4.320 -0.000 0.000 0.215 42 A C 1.620 179.196 177.584 -0.014 0.000 1.170 42 A CA 1.366 53.388 52.037 -0.025 0.000 0.656 42 A CB -0.257 18.725 19.000 -0.030 0.000 0.821 42 A HN 0.524 nan 8.150 nan 0.000 0.449 43 V N -0.154 119.754 119.914 -0.010 0.000 3.514 43 V HA 0.242 4.362 4.120 -0.000 0.000 0.301 43 V C -0.320 175.783 176.094 0.014 0.000 1.346 43 V CA 0.318 62.620 62.300 0.003 0.000 1.156 43 V CB -1.141 30.685 31.823 0.006 0.000 1.029 43 V HN 0.445 nan 8.190 nan 0.000 0.428 49 L N 2.063 123.326 121.223 0.066 0.000 2.386 49 L HA 0.617 4.957 4.340 -0.000 0.000 0.271 49 L C -1.868 175.102 176.870 0.167 0.000 0.993 49 L CA -0.313 54.609 54.840 0.137 0.000 0.819 49 L CB 1.712 43.727 42.059 -0.074 0.000 1.294 49 L HN 0.543 nan 8.230 nan 0.000 0.414 50 Y N 1.700 122.226 120.300 0.377 0.000 2.457 50 Y HA 0.575 5.125 4.550 -0.000 0.000 0.343 50 Y C 0.026 176.142 175.900 0.360 0.000 0.994 50 Y CA -0.723 57.573 58.100 0.327 0.000 1.031 50 Y CB 2.463 41.038 38.460 0.191 0.000 1.246 50 Y HN 0.547 nan 8.280 nan 0.000 0.449 51 T N 4.644 119.370 114.554 0.286 0.000 2.882 51 T HA 0.639 4.989 4.350 -0.000 0.000 0.287 51 T C -0.754 174.028 174.700 0.138 0.000 0.992 51 T CA -0.416 61.660 62.100 -0.040 0.000 1.076 51 T CB 0.460 69.160 68.868 -0.280 0.000 0.961 51 T HN 0.491 nan 8.240 nan 0.000 0.490 52 F N -1.221 118.653 119.950 -0.125 0.000 2.923 52 F HA 0.832 5.358 4.527 -0.000 0.000 0.323 52 F C 0.293 176.043 175.800 -0.083 0.000 1.189 52 F CA -0.363 57.595 58.000 -0.070 0.000 0.930 52 F CB 0.660 39.638 39.000 -0.037 0.000 1.414 52 F HN 1.042 nan 8.300 nan 0.000 0.496 53 G N 0.700 109.541 108.800 0.069 0.000 2.681 53 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.220 53 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.220 53 G C 0.520 175.407 174.900 -0.023 0.000 1.353 53 G CA 0.221 45.298 45.100 -0.038 0.000 0.872 53 G HN 1.655 nan 8.290 nan 0.000 0.557 54 S N -1.116 114.579 115.700 -0.009 0.000 2.392 54 S HA -0.185 4.285 4.470 -0.000 0.000 0.232 54 S C 2.494 177.134 174.600 0.068 0.000 1.041 54 S CA 3.047 61.263 58.200 0.027 0.000 1.026 54 S CB -0.624 62.653 63.200 0.128 0.000 0.845 54 S HN 1.127 nan 8.310 nan 0.000 0.465 55 T N 1.057 115.643 114.554 0.054 0.000 2.821 55 T HA -0.012 4.338 4.350 -0.000 0.000 0.267 55 T C 1.817 176.542 174.700 0.041 0.000 1.046 55 T CA 1.355 63.503 62.100 0.079 0.000 1.139 55 T CB -0.334 68.542 68.868 0.014 0.000 0.871 55 T HN 0.288 nan 8.240 nan 0.000 0.454 56 V N 1.201 121.113 119.914 -0.004 0.000 2.323 56 V HA -0.118 4.002 4.120 -0.000 0.000 0.244 56 V C 2.678 178.785 176.094 0.021 0.000 1.041 56 V CA 1.159 63.464 62.300 0.009 0.000 1.025 56 V CB -0.667 31.171 31.823 0.025 0.000 0.656 56 V HN 0.293 nan 8.190 nan 0.000 0.451 57 V N -0.913 118.989 119.914 -0.019 0.000 2.332 57 V HA -0.282 3.837 4.120 -0.000 0.000 0.248 57 V C 2.155 178.203 176.094 -0.075 0.000 1.055 57 V CA 2.235 64.494 62.300 -0.069 0.000 1.038 57 V CB -0.707 30.974 31.823 -0.236 0.000 0.651 57 V HN 0.580 nan 8.190 nan 0.000 0.450 58 Y N -0.145 120.182 120.300 0.045 0.000 2.509 58 Y HA 0.420 4.970 4.550 -0.000 0.000 0.270 58 Y C 2.097 177.958 175.900 -0.066 0.000 1.103 58 Y CA 0.234 58.298 58.100 -0.060 0.000 1.278 58 Y CB -0.266 38.119 38.460 -0.125 0.000 1.087 58 Y HN 0.312 nan 8.280 nan 0.000 0.542 59 G N 0.546 109.414 108.800 0.114 0.000 2.184 59 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.264 59 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.264 59 G C 0.005 174.965 174.900 0.100 0.000 0.975 59 G CA 0.381 45.506 45.100 0.041 0.000 0.642 59 G HN 0.520 nan 8.290 nan 0.000 0.536 60 V N -2.807 117.199 119.914 0.154 0.000 2.680 60 V HA 0.831 4.951 4.120 -0.000 0.000 0.309 60 V C -0.185 176.034 176.094 0.208 0.000 1.052 60 V CA -1.101 61.307 62.300 0.179 0.000 0.908 60 V CB 2.149 34.012 31.823 0.067 0.000 1.001 60 V HN 0.500 nan 8.190 nan 0.000 0.431 61 H N 2.394 121.505 119.070 0.068 0.000 2.589 61 H HA 0.492 5.048 4.556 -0.000 0.000 0.335 61 H C -0.765 174.584 175.328 0.036 0.000 1.019 61 H CA -0.372 55.706 56.048 0.050 0.000 1.213 61 H CB 2.004 31.786 29.762 0.034 0.000 1.472 61 H HN 1.002 nan 8.280 nan 0.000 0.508 62 E N 4.664 124.649 120.200 -0.358 0.000 2.290 62 E HA 0.037 4.387 4.350 -0.000 0.000 0.277 62 E C 1.008 177.230 176.600 -0.630 0.000 1.035 62 E CA -0.391 55.826 56.400 -0.305 0.000 0.873 62 E CB 0.828 30.503 29.700 -0.041 0.000 1.029 62 E HN 0.531 nan 8.360 nan 0.000 0.419 63 K N 3.170 123.357 120.400 -0.356 0.000 2.127 63 K HA -0.202 4.118 4.320 -0.000 0.000 0.212 63 K C 1.455 177.960 176.600 -0.157 0.000 1.050 63 K CA 1.836 57.976 56.287 -0.247 0.000 0.929 63 K CB -0.361 32.049 32.500 -0.150 0.000 0.715 63 K HN 0.732 nan 8.250 nan 0.000 0.457 64 G N 0.478 109.202 108.800 -0.127 0.000 2.492 64 G HA2 -0.087 3.873 3.960 -0.000 0.000 0.214 64 G HA3 -0.087 3.873 3.960 -0.000 0.000 0.214 64 G C 0.580 175.465 174.900 -0.024 0.000 1.147 64 G CA 0.429 45.498 45.100 -0.052 0.000 0.809 64 G HN 0.418 nan 8.290 nan 0.000 0.533 65 S N 0.622 116.288 115.700 -0.056 0.000 2.589 65 S HA 0.265 4.735 4.470 -0.000 0.000 0.265 65 S C -0.578 174.092 174.600 0.116 0.000 1.342 65 S CA -0.520 57.685 58.200 0.008 0.000 1.005 65 S CB 1.293 64.487 63.200 -0.010 0.000 0.909 65 S HN 0.112 nan 8.310 nan 0.000 0.555 66 D N -0.063 120.393 120.400 0.093 0.000 2.329 66 D HA 0.523 5.163 4.640 -0.000 0.000 0.246 66 D C -0.453 175.901 176.300 0.091 0.000 1.111 66 D CA -0.275 53.787 54.000 0.103 0.000 0.941 66 D CB 1.066 41.896 40.800 0.049 0.000 1.169 66 D HN 0.397 nan 8.370 nan 0.000 0.441 67 V N 1.629 121.577 119.914 0.057 0.000 2.630 67 V HA 0.291 4.411 4.120 -0.000 0.000 0.305 67 V C -0.273 175.698 176.094 -0.204 0.000 1.046 67 V CA -0.709 61.508 62.300 -0.138 0.000 0.934 67 V CB 1.862 33.544 31.823 -0.236 0.000 1.003 67 V HN 0.446 nan 8.190 nan 0.000 0.451 68 D N 2.694 122.789 120.400 -0.509 0.000 2.256 68 D HA 0.518 5.157 4.640 -0.000 0.000 0.240 68 D C -0.854 174.990 176.300 -0.762 0.000 1.062 68 D CA 0.104 53.700 54.000 -0.673 0.000 0.832 68 D CB 1.796 41.766 40.800 -1.384 0.000 1.135 68 D HN 0.244 nan 8.370 nan 0.000 0.484 69 F N 0.601 120.493 119.950 -0.097 0.000 2.541 69 F HA 0.558 5.085 4.527 -0.000 0.000 0.331 69 F C 0.211 176.224 175.800 0.355 0.000 1.057 69 F CA -1.028 57.039 58.000 0.112 0.000 0.975 69 F CB 1.908 40.924 39.000 0.026 0.000 1.246 69 F HN -0.045 nan 8.300 nan 0.000 0.484 70 V N 2.310 122.580 119.914 0.593 0.000 2.808 70 V HA 0.594 4.714 4.120 -0.000 0.000 0.308 70 V C -1.706 174.555 176.094 0.277 0.000 1.099 70 V CA -0.816 61.722 62.300 0.397 0.000 0.920 70 V CB 2.199 34.187 31.823 0.275 0.000 1.014 70 V HN 0.583 nan 8.190 nan 0.000 0.425 71 V N 7.939 127.924 119.914 0.120 0.000 2.481 71 V HA 0.675 4.795 4.120 -0.000 0.000 0.286 71 V C -0.679 175.419 176.094 0.008 0.000 1.042 71 V CA -0.122 62.203 62.300 0.042 0.000 0.928 71 V CB 1.326 33.105 31.823 -0.073 0.000 0.986 71 V HN 0.793 nan 8.190 nan 0.000 0.462 72 L N 5.734 127.045 121.223 0.146 0.000 2.401 72 L HA 0.565 4.904 4.340 -0.000 0.000 0.266 72 L C -0.193 176.852 176.870 0.291 0.000 0.991 72 L CA -0.963 54.024 54.840 0.245 0.000 0.818 72 L CB 2.234 44.403 42.059 0.182 0.000 1.321 72 L HN 0.545 nan 8.230 nan 0.000 0.413 73 N N 1.667 120.591 118.700 0.372 0.000 2.345 73 N HA -0.006 4.734 4.740 -0.000 0.000 0.243 73 N C 0.610 176.207 175.510 0.145 0.000 1.246 73 N CA 0.225 53.406 53.050 0.219 0.000 0.863 73 N CB 1.004 39.539 38.487 0.081 0.000 1.096 73 N HN 0.522 nan 8.380 nan 0.000 0.446 74 K N 0.206 120.674 120.400 0.113 0.000 2.504 74 K HA -0.055 4.265 4.320 -0.000 0.000 0.195 74 K C 1.284 177.923 176.600 0.064 0.000 1.036 74 K CA 0.845 57.189 56.287 0.095 0.000 0.984 74 K CB 0.031 32.577 32.500 0.077 0.000 0.788 74 K HN 0.682 nan 8.250 nan 0.000 0.488 75 T N -2.343 112.238 114.554 0.046 0.000 3.037 75 T HA 0.004 4.354 4.350 -0.000 0.000 0.252 75 T C 1.260 175.965 174.700 0.008 0.000 1.073 75 T CA 0.231 62.342 62.100 0.019 0.000 1.091 75 T CB 0.130 68.999 68.868 0.001 0.000 0.935 75 T HN -0.083 nan 8.240 nan 0.000 0.488 76 D N 1.817 122.229 120.400 0.019 0.000 2.117 76 D HA -0.039 4.600 4.640 -0.000 0.000 0.197 76 D C 2.264 178.555 176.300 -0.015 0.000 0.987 76 D CA 0.778 54.781 54.000 0.004 0.000 0.829 76 D CB -0.471 40.357 40.800 0.046 0.000 0.961 76 D HN 0.285 nan 8.370 nan 0.000 0.460 77 V N 1.355 121.282 119.914 0.023 0.000 2.407 77 V HA -0.204 3.916 4.120 -0.000 0.000 0.248 77 V C 2.270 178.373 176.094 0.014 0.000 1.055 77 V CA 1.565 63.880 62.300 0.025 0.000 1.049 77 V CB -0.397 31.510 31.823 0.141 0.000 0.662 77 V HN 0.229 nan 8.190 nan 0.000 0.455 78 E N -0.534 119.678 120.200 0.020 0.000 2.107 78 E HA -0.205 4.145 4.350 -0.000 0.000 0.191 78 E C 2.015 178.612 176.600 -0.005 0.000 0.982 78 E CA 0.951 57.358 56.400 0.012 0.000 0.809 78 E CB -0.233 29.476 29.700 0.016 0.000 0.756 78 E HN 0.560 nan 8.360 nan 0.000 0.459 79 D N -0.237 120.154 120.400 -0.015 0.000 2.133 79 D HA -0.178 4.462 4.640 -0.000 0.000 0.195 79 D C 1.663 177.942 176.300 -0.035 0.000 0.997 79 D CA 1.741 55.726 54.000 -0.025 0.000 0.840 79 D CB -0.040 40.739 40.800 -0.034 0.000 0.947 79 D HN 0.302 nan 8.370 nan 0.000 0.452 80 G N 0.735 109.505 108.800 -0.051 0.000 4.861 80 G HA2 -0.416 3.544 3.960 -0.000 0.000 0.226 80 G HA3 -0.416 3.544 3.960 -0.000 0.000 0.226 80 G C 1.219 176.066 174.900 -0.088 0.000 1.350 80 G CA 0.868 45.929 45.100 -0.065 0.000 1.018 80 G HN 0.464 nan 8.290 nan 0.000 0.712 81 K N 1.729 122.095 120.400 -0.057 0.000 2.372 81 K HA 0.386 4.706 4.320 -0.000 0.000 0.200 81 K C 1.256 177.836 176.600 -0.034 0.000 1.022 81 K CA 0.284 56.542 56.287 -0.047 0.000 1.125 81 K CB 0.913 33.408 32.500 -0.009 0.000 0.855 81 K HN 0.528 nan 8.250 nan 0.000 0.524 82 G N 0.910 109.683 108.800 -0.044 0.000 2.432 82 G HA2 0.331 4.291 3.960 -0.000 0.000 0.257 82 G HA3 0.331 4.291 3.960 -0.000 0.000 0.257 82 G C 0.259 175.138 174.900 -0.034 0.000 1.238 82 G CA -0.441 44.642 45.100 -0.028 0.000 0.838 82 G HN 0.158 nan 8.290 nan 0.000 0.547 83 G N 0.664 109.462 108.800 -0.004 0.000 2.667 83 G HA2 0.386 4.345 3.960 -0.000 0.000 0.250 83 G HA3 0.386 4.345 3.960 -0.000 0.000 0.250 83 G C -0.511 174.384 174.900 -0.008 0.000 1.212 83 G CA -0.458 44.647 45.100 0.009 0.000 0.874 83 G HN 0.499 nan 8.290 nan 0.000 0.561 84 D N 0.203 120.602 120.400 -0.002 0.000 2.264 84 D HA 0.453 5.092 4.640 -0.000 0.000 0.250 84 D C 0.618 176.924 176.300 0.010 0.000 1.113 84 D CA 0.137 54.134 54.000 -0.005 0.000 0.871 84 D CB 1.545 42.338 40.800 -0.011 0.000 1.167 84 D HN 0.517 nan 8.370 nan 0.000 0.447 85 A N 1.742 124.565 122.820 0.005 0.000 2.488 85 A HA 0.428 4.747 4.320 -0.000 0.000 0.249 85 A C 0.851 178.448 177.584 0.021 0.000 1.083 85 A CA 0.037 52.080 52.037 0.009 0.000 0.768 85 A CB 0.372 19.371 19.000 -0.003 0.000 1.017 85 A HN 0.594 nan 8.150 nan 0.000 0.496 86 A N 2.900 125.735 122.820 0.025 0.000 2.430 86 A HA 0.383 4.703 4.320 -0.000 0.000 0.243 86 A C 1.084 178.685 177.584 0.029 0.000 1.254 86 A CA 0.493 52.549 52.037 0.031 0.000 0.914 86 A CB -0.443 18.579 19.000 0.036 0.000 0.998 86 A HN 0.768 nan 8.150 nan 0.000 0.515 87 T N -0.582 113.986 114.554 0.024 0.000 2.734 87 T HA 0.028 4.377 4.350 -0.000 0.000 0.314 87 T C 1.117 175.832 174.700 0.024 0.000 1.057 87 T CA 0.087 62.200 62.100 0.021 0.000 1.047 87 T CB 0.672 69.548 68.868 0.014 0.000 0.991 87 T HN 0.435 nan 8.240 nan 0.000 0.540 88 Q N -0.244 119.569 119.800 0.022 0.000 2.167 88 Q HA -0.080 4.260 4.340 -0.000 0.000 0.202 88 Q C 2.172 178.186 176.000 0.024 0.000 0.970 88 Q CA 0.880 56.697 55.803 0.023 0.000 0.855 88 Q CB -0.176 28.574 28.738 0.020 0.000 0.911 88 Q HN 0.556 nan 8.270 nan 0.000 0.438 89 V N 0.295 120.219 119.914 0.018 0.000 2.358 89 V HA -0.207 3.913 4.120 -0.000 0.000 0.246 89 V C 2.005 178.111 176.094 0.019 0.000 1.047 89 V CA 2.024 64.333 62.300 0.015 0.000 1.035 89 V CB -0.388 31.438 31.823 0.004 0.000 0.658 89 V HN 0.491 nan 8.190 nan 0.000 0.452 90 A N 0.753 123.585 122.820 0.020 0.000 1.930 90 A HA -0.156 4.164 4.320 -0.000 0.000 0.215 90 A C 2.181 179.804 177.584 0.065 0.000 1.176 90 A CA 1.610 53.665 52.037 0.030 0.000 0.632 90 A CB -0.487 18.525 19.000 0.019 0.000 0.819 90 A HN 0.755 nan 8.150 nan 0.000 0.445 91 K N -0.667 119.766 120.400 0.055 0.000 2.211 91 K HA 0.036 4.356 4.320 -0.000 0.000 0.203 91 K C 1.751 178.390 176.600 0.064 0.000 1.050 91 K CA 1.432 57.756 56.287 0.061 0.000 0.945 91 K CB -0.517 32.011 32.500 0.047 0.000 0.732 91 K HN 0.230 nan 8.250 nan 0.000 0.451 92 G N 1.474 110.308 108.800 0.056 0.000 2.426 92 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.214 92 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.214 92 G C 1.386 176.329 174.900 0.071 0.000 1.156 92 G CA 0.125 45.258 45.100 0.054 0.000 0.802 92 G HN 0.227 nan 8.290 nan 0.000 0.534 93 L N -0.110 121.164 121.223 0.084 0.000 2.291 93 L HA 0.076 4.416 4.340 -0.000 0.000 0.214 93 L C 2.913 179.907 176.870 0.207 0.000 1.120 93 L CA 0.714 55.624 54.840 0.117 0.000 0.799 93 L CB -0.022 42.084 42.059 0.079 0.000 0.925 93 L HN 0.246 nan 8.230 nan 0.000 0.446 94 Q N -0.719 119.201 119.800 0.199 0.000 2.046 94 Q HA -0.163 4.176 4.340 -0.000 0.000 0.200 94 Q C 2.254 178.307 176.000 0.089 0.000 0.975 94 Q CA 1.538 57.450 55.803 0.182 0.000 0.836 94 Q CB -0.270 28.553 28.738 0.142 0.000 0.896 94 Q HN 0.632 nan 8.270 nan 0.000 0.428 95 A N 0.911 123.778 122.820 0.078 0.000 2.178 95 A HA -0.201 4.119 4.320 -0.000 0.000 0.218 95 A C 1.167 178.784 177.584 0.054 0.000 1.157 95 A CA 1.562 53.633 52.037 0.056 0.000 0.689 95 A CB -0.239 18.791 19.000 0.050 0.000 0.787 95 A HN 0.248 nan 8.150 nan 0.000 0.465 96 D N -0.669 119.775 120.400 0.073 0.000 2.149 96 D HA -0.016 4.624 4.640 -0.000 0.000 0.206 96 D C 1.599 177.937 176.300 0.063 0.000 0.967 96 D CA 0.504 54.546 54.000 0.070 0.000 0.848 96 D CB -0.123 40.728 40.800 0.085 0.000 0.998 96 D HN 0.309 nan 8.370 nan 0.000 0.474 97 I N 0.790 121.403 120.570 0.070 0.000 3.251 97 I HA 0.011 4.181 4.170 -0.000 0.000 0.277 97 I C 0.957 177.065 176.117 -0.015 0.000 1.268 97 I CA 0.476 61.792 61.300 0.026 0.000 1.449 97 I CB -0.050 37.950 38.000 0.001 0.000 1.083 97 I HN -0.005 nan 8.210 nan 0.000 0.464 98 L N 0.193 121.416 121.223 -0.001 0.000 2.653 98 L HA 0.145 4.485 4.340 -0.000 0.000 0.232 98 L C 1.625 178.510 176.870 0.025 0.000 1.169 98 L CA 0.132 54.978 54.840 0.010 0.000 0.951 98 L CB -0.179 41.891 42.059 0.019 0.000 1.181 98 L HN 0.145 nan 8.230 nan 0.000 0.460 99 A N -0.516 122.320 122.820 0.026 0.000 1.975 99 A HA 0.090 4.410 4.320 -0.000 0.000 0.197 99 A C 1.964 179.563 177.584 0.024 0.000 1.537 99 A CA -0.149 51.904 52.037 0.027 0.000 0.972 99 A CB 0.267 19.284 19.000 0.029 0.000 1.019 99 A HN 0.095 nan 8.150 nan 0.000 0.488 100 K N 0.156 120.571 120.400 0.024 0.000 2.288 100 K HA 0.026 4.345 4.320 -0.000 0.000 0.201 100 K C 1.502 178.112 176.600 0.016 0.000 1.048 100 K CA 0.899 57.198 56.287 0.020 0.000 0.956 100 K CB -0.247 32.267 32.500 0.024 0.000 0.746 100 K HN 0.412 nan 8.250 nan 0.000 0.461 101 L N 0.806 122.038 121.223 0.016 0.000 2.253 101 L HA 0.222 4.562 4.340 -0.000 0.000 0.205 101 L C 2.174 179.065 176.870 0.034 0.000 1.078 101 L CA 1.089 55.939 54.840 0.016 0.000 0.805 101 L CB -0.499 41.563 42.059 0.005 0.000 0.963 101 L HN 0.071 nan 8.230 nan 0.000 0.459 102 A N -0.239 122.604 122.820 0.038 0.000 1.972 102 A HA -0.222 4.098 4.320 -0.000 0.000 0.219 102 A C 2.392 180.001 177.584 0.041 0.000 1.169 102 A CA 1.664 53.730 52.037 0.048 0.000 0.635 102 A CB -0.512 18.513 19.000 0.041 0.000 0.810 102 A HN 0.439 nan 8.150 nan 0.000 0.446 103 R N -0.364 120.153 120.500 0.027 0.000 2.070 103 R HA -0.078 4.262 4.340 -0.000 0.000 0.233 103 R C 1.886 178.192 176.300 0.011 0.000 1.137 103 R CA 1.986 58.096 56.100 0.017 0.000 0.945 103 R CB -0.800 29.507 30.300 0.011 0.000 0.845 103 R HN 0.265 nan 8.270 nan 0.000 0.430 104 V N 2.101 122.020 119.914 0.009 0.000 2.626 104 V HA -0.210 3.910 4.120 -0.000 0.000 0.252 104 V C 2.131 178.227 176.094 0.005 0.000 1.067 104 V CA 1.904 64.203 62.300 -0.003 0.000 1.081 104 V CB -0.691 31.128 31.823 -0.008 0.000 0.686 104 V HN 0.483 nan 8.190 nan 0.000 0.468 105 I N -1.595 118.998 120.570 0.040 0.000 2.406 105 I HA -0.107 4.062 4.170 -0.000 0.000 0.249 105 I C 2.583 178.730 176.117 0.049 0.000 1.122 105 I CA 1.343 62.688 61.300 0.076 0.000 1.431 105 I CB -0.587 37.515 38.000 0.170 0.000 1.087 105 I HN 0.056 nan 8.210 nan 0.000 0.424 106 R N 0.786 121.314 120.500 0.046 0.000 2.115 106 R HA -0.102 4.238 4.340 -0.000 0.000 0.230 106 R C 2.374 178.664 176.300 -0.015 0.000 1.111 106 R CA 1.685 57.806 56.100 0.035 0.000 0.976 106 R CB -0.132 30.189 30.300 0.034 0.000 0.870 106 R HN 0.564 nan 8.270 nan 0.000 0.445 107 Q N -0.417 119.361 119.800 -0.038 0.000 2.165 107 Q HA -0.031 4.309 4.340 -0.000 0.000 0.197 107 Q C 1.682 177.603 176.000 -0.133 0.000 0.952 107 Q CA 0.957 56.719 55.803 -0.068 0.000 0.848 107 Q CB 0.284 28.991 28.738 -0.052 0.000 0.931 107 Q HN 0.152 nan 8.270 nan 0.000 0.470 108 K N -0.291 120.006 120.400 -0.172 0.000 2.296 108 K HA -0.022 4.298 4.320 -0.000 0.000 0.200 108 K C -0.160 176.050 176.600 -0.650 0.000 1.048 108 K CA 0.673 56.759 56.287 -0.335 0.000 0.966 108 K CB 0.254 32.584 32.500 -0.284 0.000 0.754 108 K HN 0.176 nan 8.250 nan 0.000 0.466 109 H N -0.281 118.529 119.070 -0.433 0.000 2.569 109 H HA 0.181 4.736 4.556 -0.000 0.000 0.247 109 H C 0.145 175.223 175.328 -0.417 0.000 1.346 109 H CA -0.236 55.371 56.048 -0.735 0.000 1.502 109 H CB 0.661 29.387 29.762 -1.726 0.000 1.512 109 H HN -0.084 nan 8.280 nan 0.000 0.502 110 L N 0.321 121.442 121.223 -0.170 0.000 2.341 110 L HA 0.012 4.352 4.340 -0.000 0.000 0.214 110 L C 1.763 178.663 176.870 0.050 0.000 1.115 110 L CA 0.784 55.599 54.840 -0.041 0.000 0.820 110 L CB 0.263 42.291 42.059 -0.051 0.000 0.944 110 L HN 0.364 nan 8.230 nan 0.000 0.452 111 S N -0.657 115.097 115.700 0.090 0.000 2.677 111 S HA 0.080 4.550 4.470 -0.000 0.000 0.246 111 S C -0.707 174.157 174.600 0.441 0.000 1.005 111 S CA -0.479 57.846 58.200 0.209 0.000 1.062 111 S CB -0.258 63.055 63.200 0.188 0.000 0.778 111 S HN 0.191 nan 8.310 nan 0.000 0.461 112 W N 1.711 123.037 121.300 0.043 0.000 2.702 112 W HA 0.465 5.125 4.660 -0.000 0.000 0.331 112 W C -0.409 176.106 176.519 -0.007 0.000 1.049 112 W CA -1.812 55.545 57.345 0.020 0.000 1.230 112 W CB 0.371 29.850 29.460 0.031 0.000 1.408 112 W HN 0.133 nan 8.180 nan 0.000 0.492 113 N N 2.011 120.785 118.700 0.123 0.000 2.439 113 N HA 0.232 4.972 4.740 -0.000 0.000 0.243 113 N C -0.828 174.686 175.510 0.006 0.000 1.088 113 N CA -0.214 52.861 53.050 0.042 0.000 0.940 113 N CB 1.373 39.852 38.487 -0.013 0.000 1.180 113 N HN 0.200 nan 8.380 nan 0.000 0.505 114 V N 2.702 122.642 119.914 0.044 0.000 2.266 114 V HA 0.220 4.339 4.120 -0.000 0.000 0.271 114 V C -0.070 176.027 176.094 0.005 0.000 1.032 114 V CA -0.625 61.689 62.300 0.022 0.000 0.806 114 V CB 0.630 32.515 31.823 0.103 0.000 1.052 114 V HN 0.562 nan 8.190 nan 0.000 0.449 115 E N 3.943 124.127 120.200 -0.026 0.000 2.366 115 E HA 0.285 4.635 4.350 -0.000 0.000 0.266 115 E C -0.285 176.312 176.600 -0.004 0.000 1.051 115 E CA -0.307 56.085 56.400 -0.014 0.000 0.884 115 E CB 1.012 30.697 29.700 -0.025 0.000 1.006 115 E HN 0.846 nan 8.360 nan 0.000 0.417 116 E N 4.140 124.344 120.200 0.007 0.000 2.873 116 E HA 0.191 4.541 4.350 -0.000 0.000 0.232 116 E C -0.792 175.818 176.600 0.017 0.000 1.123 116 E CA -0.490 55.919 56.400 0.016 0.000 0.809 116 E CB 0.824 30.536 29.700 0.021 0.000 1.366 116 E HN 0.308 nan 8.360 nan 0.000 0.400 124 V N 1.826 121.776 119.914 0.061 0.000 2.969 124 V HA 0.604 4.724 4.120 -0.000 0.000 0.304 124 V C -1.373 174.754 176.094 0.055 0.000 1.192 124 V CA -0.590 61.753 62.300 0.073 0.000 0.962 124 V CB 2.812 34.684 31.823 0.081 0.000 1.045 124 V HN 0.203 nan 8.190 nan 0.000 0.428 125 V N 6.546 126.499 119.914 0.064 0.000 2.347 125 V HA 0.543 4.663 4.120 -0.000 0.000 0.280 125 V C 0.132 176.224 176.094 -0.003 0.000 1.021 125 V CA -0.554 61.767 62.300 0.036 0.000 0.847 125 V CB 1.522 33.376 31.823 0.052 0.000 0.990 125 V HN 0.838 nan 8.190 nan 0.000 0.444 126 R N 4.563 125.034 120.500 -0.048 0.000 2.198 126 R HA 0.632 4.972 4.340 -0.000 0.000 0.339 126 R C -1.311 174.852 176.300 -0.228 0.000 1.020 126 R CA -0.225 55.804 56.100 -0.119 0.000 0.864 126 R CB 1.124 31.381 30.300 -0.071 0.000 1.105 126 R HN 0.530 nan 8.270 nan 0.000 0.463 127 V N 4.931 124.555 119.914 -0.483 0.000 2.513 127 V HA 0.475 4.594 4.120 -0.000 0.000 0.299 127 V C -0.347 175.371 176.094 -0.627 0.000 1.035 127 V CA -0.771 61.155 62.300 -0.624 0.000 0.889 127 V CB 1.890 33.096 31.823 -1.028 0.000 0.988 127 V HN 0.763 nan 8.190 nan 0.000 0.440 128 K N 2.164 122.301 120.400 -0.438 0.000 2.464 128 K HA 0.840 5.160 4.320 -0.000 0.000 0.253 128 K C -0.208 176.109 176.600 -0.473 0.000 0.933 128 K CA -0.590 55.458 56.287 -0.397 0.000 0.801 128 K CB 2.721 35.090 32.500 -0.218 0.000 1.271 128 K HN 0.986 nan 8.250 nan 0.000 0.430 129 G N 0.078 108.521 108.800 -0.595 0.000 2.488 129 G HA2 0.500 4.460 3.960 -0.000 0.000 0.301 129 G HA3 0.500 4.460 3.960 -0.000 0.000 0.301 129 G C -1.379 173.313 174.900 -0.347 0.000 1.339 129 G CA -0.733 43.982 45.100 -0.642 0.000 0.803 129 G HN 0.582 nan 8.290 nan 0.000 0.482 130 G N -1.595 107.177 108.800 -0.045 0.000 2.332 130 G HA2 0.597 4.557 3.960 -0.000 0.000 0.310 130 G HA3 0.597 4.557 3.960 -0.000 0.000 0.310 130 G C 1.030 176.063 174.900 0.220 0.000 1.123 130 G CA 0.669 45.824 45.100 0.092 0.000 0.873 130 G HN 2.189 nan 8.290 nan 0.000 0.460 131 G N 0.038 108.929 108.800 0.152 0.000 2.175 131 G HA2 0.225 4.185 3.960 -0.000 0.000 0.244 131 G HA3 0.225 4.185 3.960 -0.000 0.000 0.244 131 G C 0.416 175.416 174.900 0.167 0.000 0.982 131 G CA 0.428 45.649 45.100 0.202 0.000 0.641 131 G HN 1.963 nan 8.290 nan 0.000 0.527 132 A N -0.545 122.281 122.820 0.011 0.000 2.454 132 A HA 0.935 5.255 4.320 -0.000 0.000 0.302 132 A C 0.176 177.749 177.584 -0.018 0.000 1.079 132 A CA 0.008 52.006 52.037 -0.064 0.000 0.731 132 A CB 1.828 20.557 19.000 -0.453 0.000 1.299 132 A HN 1.798 nan 8.150 nan 0.000 0.413 133 V N -0.063 119.906 119.914 0.091 0.000 2.583 133 V HA 0.403 4.522 4.120 -0.000 0.000 0.287 133 V C -0.473 175.715 176.094 0.156 0.000 1.051 133 V CA -0.837 61.536 62.300 0.122 0.000 1.010 133 V CB 0.373 32.258 31.823 0.103 0.000 0.988 133 V HN 0.742 nan 8.190 nan 0.000 0.478 134 D N 5.414 125.853 120.400 0.064 0.000 2.531 134 D HA 0.362 5.002 4.640 -0.000 0.000 0.239 134 D C -0.346 176.026 176.300 0.120 0.000 1.144 134 D CA 1.055 55.047 54.000 -0.013 0.000 0.869 134 D CB -0.063 40.718 40.800 -0.032 0.000 1.160 134 D HN 0.743 nan 8.370 nan 0.000 0.484 135 F N -1.093 118.848 119.950 -0.015 0.000 2.643 135 F HA 0.626 5.152 4.527 -0.000 0.000 0.314 135 F C -1.219 174.616 175.800 0.058 0.000 1.096 135 F CA -1.481 56.556 58.000 0.062 0.000 0.953 135 F CB 1.501 40.650 39.000 0.248 0.000 1.345 135 F HN -0.063 nan 8.300 nan 0.000 0.468 136 D N 2.098 122.692 120.400 0.323 0.000 2.391 136 D HA 0.503 5.143 4.640 -0.000 0.000 0.245 136 D C -1.120 175.433 176.300 0.423 0.000 1.069 136 D CA -0.104 54.033 54.000 0.228 0.000 0.831 136 D CB 2.396 43.264 40.800 0.113 0.000 1.204 136 D HN 0.763 nan 8.370 nan 0.000 0.503 137 I N 1.766 122.573 120.570 0.394 0.000 2.437 137 I HA 0.540 4.710 4.170 -0.000 0.000 0.298 137 I C -0.360 175.896 176.117 0.231 0.000 0.984 137 I CA 0.118 61.636 61.300 0.364 0.000 1.214 137 I CB 1.438 39.643 38.000 0.340 0.000 1.365 137 I HN 0.240 nan 8.210 nan 0.000 0.469 138 T N 4.912 119.603 114.554 0.228 0.000 2.841 138 T HA 0.824 5.173 4.350 -0.000 0.000 0.296 138 T C -1.564 173.186 174.700 0.083 0.000 1.166 138 T CA -0.473 61.723 62.100 0.160 0.000 1.007 138 T CB 1.464 70.461 68.868 0.215 0.000 1.253 138 T HN 0.727 nan 8.240 nan 0.000 0.511 139 A N 1.547 124.370 122.820 0.004 0.000 2.365 139 A HA 0.713 5.033 4.320 -0.000 0.000 0.318 139 A C -1.041 176.517 177.584 -0.043 0.000 1.091 139 A CA -0.496 51.441 52.037 -0.166 0.000 0.763 139 A CB 0.333 19.132 19.000 -0.336 0.000 1.248 139 A HN 1.123 nan 8.150 nan 0.000 0.442 140 Y N -0.745 119.577 120.300 0.037 0.000 3.589 140 Y HA -0.207 4.343 4.550 -0.000 0.000 0.218 140 Y C 0.315 176.195 175.900 -0.033 0.000 1.234 140 Y CA 1.205 59.308 58.100 0.004 0.000 1.576 140 Y CB -2.013 36.454 38.460 0.012 0.000 1.487 140 Y HN 0.727 nan 8.280 nan 0.000 0.616 141 R N -0.549 119.982 120.500 0.050 0.000 2.502 141 R HA 0.524 4.864 4.340 -0.000 0.000 0.300 141 R C 0.783 176.981 176.300 -0.170 0.000 0.984 141 R CA -0.852 55.215 56.100 -0.055 0.000 0.882 141 R CB 1.402 31.654 30.300 -0.080 0.000 1.180 141 R HN 0.135 nan 8.270 nan 0.000 0.444 142 R N 0.890 121.278 120.500 -0.187 0.000 2.223 142 R HA 0.051 4.391 4.340 -0.000 0.000 0.198 142 R C 0.994 177.086 176.300 -0.347 0.000 0.984 142 R CA 0.351 56.284 56.100 -0.278 0.000 1.018 142 R CB 0.201 30.355 30.300 -0.243 0.000 0.945 142 R HN 0.459 nan 8.270 nan 0.000 0.479 143 N N 0.436 118.961 118.700 -0.292 0.000 2.166 143 N HA -0.115 4.625 4.740 -0.000 0.000 0.186 143 N C 1.723 177.044 175.510 -0.315 0.000 1.019 143 N CA 1.584 54.471 53.050 -0.272 0.000 0.856 143 N CB -0.531 37.889 38.487 -0.111 0.000 0.993 143 N HN 0.284 nan 8.380 nan 0.000 0.426 144 G N 0.480 108.993 108.800 -0.478 0.000 2.408 144 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.217 144 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.217 144 G C 1.618 176.243 174.900 -0.459 0.000 1.150 144 G CA 1.166 45.883 45.100 -0.639 0.000 0.776 144 G HN 0.343 nan 8.290 nan 0.000 0.542 145 V N -1.452 118.178 119.914 -0.474 0.000 2.719 145 V HA 0.204 4.324 4.120 -0.000 0.000 0.252 145 V C 2.447 178.438 176.094 -0.171 0.000 1.065 145 V CA 1.732 63.919 62.300 -0.189 0.000 1.086 145 V CB -0.397 31.305 31.823 -0.201 0.000 0.700 145 V HN 0.250 nan 8.190 nan 0.000 0.467 146 R N 2.083 122.407 120.500 -0.295 0.000 2.062 146 R HA -0.051 4.288 4.340 -0.000 0.000 0.226 146 R C 2.291 178.530 176.300 -0.102 0.000 1.125 146 R CA 1.845 57.725 56.100 -0.366 0.000 0.966 146 R CB -0.376 29.429 30.300 -0.826 0.000 0.861 146 R HN 0.851 nan 8.270 nan 0.000 0.433 147 N N -0.744 117.979 118.700 0.039 0.000 2.396 147 N HA -0.062 4.678 4.740 -0.000 0.000 0.180 147 N C 1.176 176.808 175.510 0.203 0.000 1.028 147 N CA 1.391 54.621 53.050 0.301 0.000 0.893 147 N CB -0.121 38.584 38.487 0.363 0.000 0.967 147 N HN -0.059 nan 8.380 nan 0.000 0.440 148 S N -0.006 115.758 115.700 0.106 0.000 2.371 148 S HA 0.089 4.559 4.470 -0.000 0.000 0.224 148 S C 2.040 176.698 174.600 0.097 0.000 1.029 148 S CA 0.833 59.104 58.200 0.120 0.000 0.978 148 S CB -0.493 62.793 63.200 0.144 0.000 0.833 148 S HN 0.643 nan 8.310 nan 0.000 0.466 149 A N 1.127 123.986 122.820 0.065 0.000 1.969 149 A HA 0.042 4.361 4.320 -0.000 0.000 0.218 149 A C 2.063 179.669 177.584 0.037 0.000 1.169 149 A CA 0.956 53.017 52.037 0.040 0.000 0.635 149 A CB -0.517 18.488 19.000 0.009 0.000 0.810 149 A HN 0.406 nan 8.150 nan 0.000 0.445 150 L N -0.143 121.132 121.223 0.087 0.000 2.005 150 L HA -0.053 4.287 4.340 -0.000 0.000 0.207 150 L C 2.281 179.201 176.870 0.085 0.000 1.072 150 L CA 1.716 56.601 54.840 0.074 0.000 0.744 150 L CB -0.557 41.621 42.059 0.198 0.000 0.895 150 L HN 0.383 nan 8.230 nan 0.000 0.433 151 L N -0.552 120.769 121.223 0.164 0.000 2.046 151 L HA -0.220 4.119 4.340 -0.000 0.000 0.208 151 L C 2.798 179.721 176.870 0.089 0.000 1.077 151 L CA 1.630 56.552 54.840 0.135 0.000 0.747 151 L CB -0.687 41.475 42.059 0.173 0.000 0.896 151 L HN 0.352 nan 8.230 nan 0.000 0.432 152 R N 0.587 121.154 120.500 0.112 0.000 2.083 152 R HA -0.224 4.116 4.340 -0.000 0.000 0.237 152 R C 2.362 178.699 176.300 0.060 0.000 1.137 152 R CA 1.637 57.807 56.100 0.117 0.000 0.951 152 R CB -0.302 30.041 30.300 0.072 0.000 0.851 152 R HN 0.340 nan 8.270 nan 0.000 0.434 153 A N 0.256 123.058 122.820 -0.030 0.000 1.892 153 A HA -0.222 4.098 4.320 -0.000 0.000 0.218 153 A C 2.046 179.539 177.584 -0.153 0.000 1.188 153 A CA 1.605 53.567 52.037 -0.125 0.000 0.631 153 A CB -1.071 17.785 19.000 -0.240 0.000 0.822 153 A HN 0.562 nan 8.150 nan 0.000 0.447 154 Y N -1.616 118.595 120.300 -0.149 0.000 2.097 154 Y HA -0.263 4.286 4.550 -0.000 0.000 0.282 154 Y C 2.265 178.040 175.900 -0.208 0.000 1.152 154 Y CA 1.783 59.738 58.100 -0.242 0.000 1.136 154 Y CB -0.437 37.777 38.460 -0.409 0.000 0.975 154 Y HN 0.345 nan 8.280 nan 0.000 0.498 155 F N -0.253 119.806 119.950 0.181 0.000 2.293 155 F HA -0.132 4.394 4.527 -0.000 0.000 0.300 155 F C 2.241 178.079 175.800 0.064 0.000 1.086 155 F CA 1.163 59.232 58.000 0.115 0.000 1.375 155 F CB -0.837 38.226 39.000 0.106 0.000 1.045 155 F HN 0.018 nan 8.300 nan 0.000 0.516 156 E N 0.486 120.792 120.200 0.177 0.000 2.130 156 E HA -0.235 4.115 4.350 -0.000 0.000 0.196 156 E C 2.025 178.668 176.600 0.072 0.000 0.998 156 E CA 1.467 57.920 56.400 0.088 0.000 0.806 156 E CB -0.237 29.481 29.700 0.030 0.000 0.738 156 E HN 0.470 nan 8.360 nan 0.000 0.459 157 Q N -0.827 119.016 119.800 0.071 0.000 2.224 157 Q HA -0.023 4.317 4.340 -0.000 0.000 0.203 157 Q C 0.378 176.431 176.000 0.090 0.000 0.970 157 Q CA 0.879 56.720 55.803 0.063 0.000 0.865 157 Q CB 0.034 28.810 28.738 0.063 0.000 0.922 157 Q HN 0.133 nan 8.270 nan 0.000 0.445 158 N N -0.786 117.995 118.700 0.135 0.000 2.732 158 N HA 0.115 4.855 4.740 -0.000 0.000 0.235 158 N C -2.490 173.129 175.510 0.181 0.000 1.466 158 N CA -0.994 52.140 53.050 0.141 0.000 0.751 158 N CB 1.077 39.656 38.487 0.153 0.000 1.317 158 N HN -0.197 nan 8.380 nan 0.000 0.525 159 P HA -0.118 nan 4.420 nan 0.000 0.216 159 P C -1.653 175.673 177.300 0.043 0.000 1.150 159 P CA 1.181 64.333 63.100 0.086 0.000 0.843 159 P CB -0.371 31.347 31.700 0.029 0.000 0.787 160 P HA -0.070 nan 4.420 nan 0.000 0.222 160 P C 0.901 178.302 177.300 0.168 0.000 1.147 160 P CA 1.011 64.208 63.100 0.163 0.000 0.790 160 P CB -0.662 31.136 31.700 0.163 0.000 0.780 161 C N -0.825 118.576 119.300 0.168 0.000 2.430 161 C HA -0.048 4.411 4.460 -0.000 0.000 0.288 161 C C 2.514 177.556 174.990 0.086 0.000 1.448 161 C CA 0.499 59.655 59.018 0.229 0.000 1.784 161 C CB -1.759 26.213 27.740 0.386 0.000 1.776 161 C HN 0.282 nan 8.230 nan 0.000 0.547 162 R N -0.804 119.569 120.500 -0.212 0.000 2.193 162 R HA -0.155 4.185 4.340 -0.000 0.000 0.229 162 R C 1.865 177.857 176.300 -0.513 0.000 1.110 162 R CA 1.433 57.155 56.100 -0.631 0.000 0.988 162 R CB -0.200 29.692 30.300 -0.681 0.000 0.871 162 R HN 0.688 nan 8.270 nan 0.000 0.458 163 W N 0.205 121.347 121.300 -0.262 0.000 2.418 163 W HA -0.110 4.550 4.660 -0.001 0.000 0.292 163 W C 1.956 178.354 176.519 -0.203 0.000 1.213 163 W CA -0.072 57.094 57.345 -0.299 0.000 1.283 163 W CB -0.232 29.080 29.460 -0.247 0.000 1.119 163 W HN 0.081 nan 8.180 nan 0.000 0.542 164 L N 0.247 121.537 121.223 0.111 0.000 1.994 164 L HA -0.214 4.126 4.340 -0.000 0.000 0.208 164 L C 2.657 179.507 176.870 -0.033 0.000 1.071 164 L CA 2.463 57.323 54.840 0.033 0.000 0.745 164 L CB -1.451 40.665 42.059 0.094 0.000 0.892 164 L HN -0.062 nan 8.230 nan 0.000 0.431 165 S N -0.729 114.983 115.700 0.020 0.000 2.359 165 S HA -0.293 4.176 4.470 -0.000 0.000 0.223 165 S C 2.034 176.640 174.600 0.010 0.000 1.039 165 S CA 2.234 60.474 58.200 0.068 0.000 1.042 165 S CB -0.327 62.946 63.200 0.121 0.000 0.915 165 S HN 0.532 nan 8.310 nan 0.000 0.439 166 M N 0.750 120.272 119.600 -0.131 0.000 2.229 166 M HA -0.034 4.446 4.480 -0.000 0.000 0.264 166 M C 2.407 178.739 176.300 0.054 0.000 1.063 166 M CA 1.222 56.426 55.300 -0.160 0.000 1.114 166 M CB -0.415 31.901 32.600 -0.472 0.000 1.387 166 M HN 0.269 nan 8.290 nan 0.000 0.420 167 S N 0.722 116.490 115.700 0.113 0.000 2.368 167 S HA -0.047 4.423 4.470 -0.000 0.000 0.224 167 S C 1.856 176.470 174.600 0.023 0.000 1.029 167 S CA 0.918 59.220 58.200 0.169 0.000 0.988 167 S CB -0.146 63.130 63.200 0.128 0.000 0.838 167 S HN 0.293 nan 8.310 nan 0.000 0.462 168 I N 1.993 122.512 120.570 -0.085 0.000 2.202 168 I HA -0.088 4.081 4.170 -0.000 0.000 0.242 168 I C 2.374 178.471 176.117 -0.033 0.000 1.091 168 I CA 1.315 62.544 61.300 -0.119 0.000 1.368 168 I CB -1.145 36.675 38.000 -0.301 0.000 1.058 168 I HN 0.299 nan 8.210 nan 0.000 0.410 169 K N 1.029 121.403 120.400 -0.043 0.000 2.057 169 K HA -0.222 4.098 4.320 -0.000 0.000 0.207 169 K C 2.395 178.950 176.600 -0.076 0.000 1.049 169 K CA 1.456 57.705 56.287 -0.064 0.000 0.931 169 K CB -0.039 32.487 32.500 0.044 0.000 0.714 169 K HN 0.109 nan 8.250 nan 0.000 0.440 170 R N -0.348 120.137 120.500 -0.025 0.000 2.066 170 R HA -0.178 4.162 4.340 -0.000 0.000 0.232 170 R C 2.190 178.463 176.300 -0.044 0.000 1.131 170 R CA 1.780 57.851 56.100 -0.048 0.000 0.955 170 R CB -0.538 29.729 30.300 -0.056 0.000 0.851 170 R HN 0.460 nan 8.270 nan 0.000 0.432 171 W N 1.640 122.817 121.300 -0.206 0.000 2.338 171 W HA -0.255 4.404 4.660 -0.000 0.000 0.304 171 W C 2.368 178.717 176.519 -0.284 0.000 1.212 171 W CA 2.312 59.526 57.345 -0.218 0.000 1.264 171 W CB -0.502 28.839 29.460 -0.197 0.000 1.142 171 W HN 0.207 nan 8.180 nan 0.000 0.512 172 S N 0.314 115.747 115.700 -0.445 0.000 2.383 172 S HA -0.246 4.223 4.470 -0.000 0.000 0.229 172 S C 1.735 175.994 174.600 -0.569 0.000 1.030 172 S CA 1.680 59.364 58.200 -0.859 0.000 1.002 172 S CB -0.571 61.942 63.200 -1.145 0.000 0.829 172 S HN 0.475 nan 8.310 nan 0.000 0.467 173 K N 0.815 121.005 120.400 -0.350 0.000 2.076 173 K HA 0.046 4.366 4.320 -0.000 0.000 0.204 173 K C 2.738 179.188 176.600 -0.251 0.000 1.051 173 K CA 1.281 57.429 56.287 -0.231 0.000 0.949 173 K CB -0.228 32.190 32.500 -0.137 0.000 0.726 173 K HN 0.488 nan 8.250 nan 0.000 0.443 174 Q N 0.143 119.778 119.800 -0.275 0.000 2.135 174 Q HA -0.140 4.200 4.340 -0.000 0.000 0.204 174 Q C 2.036 177.842 176.000 -0.323 0.000 0.981 174 Q CA 2.013 57.671 55.803 -0.243 0.000 0.856 174 Q CB -0.223 28.401 28.738 -0.189 0.000 0.902 174 Q HN 0.471 nan 8.270 nan 0.000 0.425 175 T N -3.516 110.686 114.554 -0.587 0.000 3.085 175 T HA 0.154 4.503 4.350 -0.000 0.000 0.263 175 T C 1.378 175.727 174.700 -0.585 0.000 1.127 175 T CA 0.590 62.221 62.100 -0.781 0.000 1.103 175 T CB 0.193 68.171 68.868 -1.484 0.000 0.921 175 T HN 0.467 nan 8.240 nan 0.000 0.510 176 G N 0.993 109.566 108.800 -0.378 0.000 2.143 176 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.248 176 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.248 176 G C 0.554 175.392 174.900 -0.102 0.000 0.991 176 G CA 0.401 45.403 45.100 -0.164 0.000 0.689 176 G HN 0.549 nan 8.290 nan 0.000 0.522 177 L N -0.216 120.852 121.223 -0.257 0.000 2.202 177 L HA 0.184 4.523 4.340 -0.000 0.000 0.205 177 L C 1.679 178.588 176.870 0.065 0.000 1.083 177 L CA 0.170 54.951 54.840 -0.099 0.000 0.790 177 L CB -0.222 41.697 42.059 -0.233 0.000 0.942 177 L HN 0.316 nan 8.230 nan 0.000 0.452 178 N N 1.010 119.722 118.700 0.020 0.000 2.412 178 N HA -0.070 4.670 4.740 -0.000 0.000 0.258 178 N C 0.952 176.507 175.510 0.076 0.000 1.236 178 N CA 0.645 53.766 53.050 0.118 0.000 0.882 178 N CB 1.580 40.072 38.487 0.008 0.000 1.066 178 N HN 0.155 nan 8.380 nan 0.000 0.465 179 A N 3.076 125.960 122.820 0.107 0.000 1.978 179 A HA -0.201 4.118 4.320 -0.000 0.000 0.220 179 A C 2.167 179.780 177.584 0.048 0.000 1.170 179 A CA 2.067 54.145 52.037 0.068 0.000 0.636 179 A CB -0.757 18.292 19.000 0.081 0.000 0.810 179 A HN 0.840 nan 8.150 nan 0.000 0.448 180 S N -1.024 114.707 115.700 0.051 0.000 2.465 180 S HA -0.000 4.470 4.470 -0.000 0.000 0.241 180 S C 0.586 175.192 174.600 0.009 0.000 1.000 180 S CA 0.935 59.154 58.200 0.032 0.000 0.964 180 S CB -0.743 62.476 63.200 0.031 0.000 0.763 180 S HN 0.200 nan 8.310 nan 0.000 0.512 181 V N 2.286 122.200 119.914 0.000 0.000 2.427 181 V HA 0.386 4.506 4.120 -0.000 0.000 0.286 181 V C 0.316 176.404 176.094 -0.010 0.000 1.034 181 V CA -1.062 61.229 62.300 -0.015 0.000 0.893 181 V CB 1.290 33.091 31.823 -0.036 0.000 0.982 181 V HN 0.410 nan 8.190 nan 0.000 0.452 182 I N 4.369 124.930 120.570 -0.014 0.000 2.826 182 I HA 0.143 4.312 4.170 -0.000 0.000 0.295 182 I C 1.519 177.619 176.117 -0.028 0.000 1.213 182 I CA 1.808 63.097 61.300 -0.018 0.000 1.436 182 I CB 0.097 38.084 38.000 -0.021 0.000 1.348 182 I HN 0.989 nan 8.210 nan 0.000 0.570 183 G N 4.067 112.845 108.800 -0.037 0.000 2.179 183 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.260 183 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.260 183 G C 0.482 175.358 174.900 -0.040 0.000 0.977 183 G CA -0.067 44.995 45.100 -0.063 0.000 0.641 183 G HN 1.079 nan 8.290 nan 0.000 0.533 184 G N -0.279 108.516 108.800 -0.009 0.000 2.395 184 G HA2 0.616 4.575 3.960 -0.000 0.000 0.283 184 G HA3 0.616 4.575 3.960 -0.000 0.000 0.283 184 G C 0.943 175.854 174.900 0.019 0.000 1.178 184 G CA 0.903 46.015 45.100 0.020 0.000 0.837 184 G HN 1.189 nan 8.290 nan 0.000 0.518 185 S N 0.730 116.447 115.700 0.028 0.000 2.514 185 S HA 0.287 4.757 4.470 -0.000 0.000 0.223 185 S C 0.626 175.225 174.600 -0.002 0.000 1.046 185 S CA -0.078 58.122 58.200 0.000 0.000 0.914 185 S CB 0.170 63.354 63.200 -0.027 0.000 0.807 185 S HN 0.441 nan 8.310 nan 0.000 0.497 186 I N 3.378 123.953 120.570 0.009 0.000 2.436 186 I HA 0.339 4.509 4.170 -0.000 0.000 0.289 186 I C 0.211 176.391 176.117 0.105 0.000 1.010 186 I CA -0.856 60.410 61.300 -0.056 0.000 1.098 186 I CB 2.137 39.870 38.000 -0.444 0.000 1.266 186 I HN 0.108 nan 8.210 nan 0.000 0.434 187 T N 1.090 115.717 114.554 0.122 0.000 2.734 187 T HA 0.063 4.413 4.350 -0.000 0.000 0.314 187 T C 1.209 176.110 174.700 0.336 0.000 1.057 187 T CA -0.457 61.772 62.100 0.216 0.000 1.047 187 T CB 0.889 69.897 68.868 0.233 0.000 0.991 187 T HN 0.565 nan 8.240 nan 0.000 0.540 188 S N 0.033 115.929 115.700 0.327 0.000 2.383 188 S HA -0.102 4.368 4.470 -0.000 0.000 0.229 188 S C 1.476 176.304 174.600 0.380 0.000 1.030 188 S CA 1.199 59.614 58.200 0.359 0.000 1.002 188 S CB -0.842 62.505 63.200 0.245 0.000 0.829 188 S HN 0.760 nan 8.310 nan 0.000 0.467 189 Y N 2.476 122.896 120.300 0.201 0.000 2.145 189 Y HA -0.065 4.484 4.550 -0.000 0.000 0.286 189 Y C 2.373 178.366 175.900 0.154 0.000 1.145 189 Y CA 1.232 59.433 58.100 0.168 0.000 1.148 189 Y CB -1.123 37.423 38.460 0.142 0.000 0.981 189 Y HN 0.179 nan 8.280 nan 0.000 0.507 190 G N -0.442 108.334 108.800 -0.040 0.000 2.440 190 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.218 190 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.218 190 G C 1.552 176.345 174.900 -0.178 0.000 1.154 190 G CA 1.103 46.077 45.100 -0.209 0.000 0.767 190 G HN 0.439 nan 8.290 nan 0.000 0.552 191 F N 1.040 121.032 119.950 0.069 0.000 2.171 191 F HA -0.029 4.498 4.527 -0.000 0.000 0.300 191 F C 2.529 178.422 175.800 0.155 0.000 1.090 191 F CA 1.363 59.442 58.000 0.132 0.000 1.293 191 F CB -0.508 38.588 39.000 0.160 0.000 1.013 191 F HN 0.166 nan 8.300 nan 0.000 0.486 192 N N 0.214 119.091 118.700 0.295 0.000 2.084 192 N HA -0.157 4.582 4.740 -0.000 0.000 0.190 192 N C 1.875 177.474 175.510 0.148 0.000 1.030 192 N CA 0.927 54.134 53.050 0.263 0.000 0.849 192 N CB -0.260 38.383 38.487 0.261 0.000 1.012 192 N HN 0.182 nan 8.380 nan 0.000 0.423 193 L N 0.523 121.729 121.223 -0.029 0.000 2.079 193 L HA -0.204 4.136 4.340 -0.000 0.000 0.210 193 L C 2.287 179.206 176.870 0.081 0.000 1.081 193 L CA 1.136 55.933 54.840 -0.072 0.000 0.752 193 L CB -0.383 41.524 42.059 -0.252 0.000 0.896 193 L HN 0.296 nan 8.230 nan 0.000 0.433 194 M N -1.157 118.521 119.600 0.130 0.000 2.132 194 M HA -0.175 4.305 4.480 -0.000 0.000 0.263 194 M C 2.328 179.006 176.300 0.630 0.000 1.065 194 M CA 1.349 56.821 55.300 0.286 0.000 1.122 194 M CB -0.399 32.212 32.600 0.019 0.000 1.365 194 M HN 0.039 nan 8.290 nan 0.000 0.411 195 V N -0.175 120.102 119.914 0.604 0.000 2.287 195 V HA -0.226 3.894 4.120 -0.000 0.000 0.248 195 V C 2.329 178.677 176.094 0.424 0.000 1.053 195 V CA 1.682 64.369 62.300 0.645 0.000 1.027 195 V CB -0.594 31.503 31.823 0.457 0.000 0.646 195 V HN 0.283 nan 8.190 nan 0.000 0.447 196 V N -0.929 119.091 119.914 0.177 0.000 2.343 196 V HA -0.291 3.828 4.120 -0.000 0.000 0.247 196 V C 2.209 178.245 176.094 -0.096 0.000 1.051 196 V CA 2.420 64.641 62.300 -0.132 0.000 1.036 196 V CB -0.854 30.697 31.823 -0.453 0.000 0.654 196 V HN 0.658 nan 8.190 nan 0.000 0.451 197 Y N 0.513 120.796 120.300 -0.029 0.000 2.128 197 Y HA -0.358 4.192 4.550 -0.000 0.000 0.284 197 Y C 2.513 178.363 175.900 -0.083 0.000 1.154 197 Y CA 2.136 60.229 58.100 -0.011 0.000 1.149 197 Y CB -0.704 37.809 38.460 0.088 0.000 0.976 197 Y HN 0.415 nan 8.280 nan 0.000 0.505 198 Y N 0.110 120.283 120.300 -0.212 0.000 2.145 198 Y HA -0.224 4.325 4.550 -0.000 0.000 0.286 198 Y C 1.936 177.530 175.900 -0.510 0.000 1.145 198 Y CA 2.049 59.758 58.100 -0.651 0.000 1.148 198 Y CB -0.742 37.562 38.460 -0.260 0.000 0.981 198 Y HN 0.167 nan 8.280 nan 0.000 0.507 199 L N -0.582 120.301 121.223 -0.567 0.000 2.201 199 L HA -0.167 4.173 4.340 -0.000 0.000 0.212 199 L C 2.223 178.802 176.870 -0.485 0.000 1.105 199 L CA 0.350 54.870 54.840 -0.533 0.000 0.775 199 L CB -0.480 41.545 42.059 -0.056 0.000 0.913 199 L HN 0.295 nan 8.230 nan 0.000 0.440 200 L N -0.511 120.455 121.223 -0.427 0.000 2.109 200 L HA -0.151 4.188 4.340 -0.000 0.000 0.207 200 L C 2.626 179.246 176.870 -0.417 0.000 1.086 200 L CA 1.611 56.254 54.840 -0.328 0.000 0.760 200 L CB -0.871 41.048 42.059 -0.233 0.000 0.910 200 L HN 0.278 nan 8.230 nan 0.000 0.437 201 Q N -0.483 118.937 119.800 -0.633 0.000 2.167 201 Q HA -0.083 4.256 4.340 -0.000 0.000 0.202 201 Q C 1.775 177.459 176.000 -0.525 0.000 0.970 201 Q CA 0.922 56.378 55.803 -0.579 0.000 0.855 201 Q CB -0.215 28.081 28.738 -0.737 0.000 0.911 201 Q HN 0.395 nan 8.270 nan 0.000 0.438 202 R N 0.675 120.739 120.500 -0.728 0.000 2.334 202 R HA 0.121 4.461 4.340 -0.000 0.000 0.220 202 R C 0.158 176.037 176.300 -0.701 0.000 0.917 202 R CA -0.196 55.452 56.100 -0.754 0.000 1.073 202 R CB -0.171 29.461 30.300 -1.114 0.000 1.056 202 R HN 0.325 nan 8.270 nan 0.000 0.506 203 N N 0.892 119.320 118.700 -0.452 0.000 2.753 203 N HA -0.190 4.550 4.740 -0.000 0.000 0.251 203 N C 0.197 175.632 175.510 -0.125 0.000 1.097 203 N CA 0.653 53.560 53.050 -0.237 0.000 0.786 203 N CB -0.705 37.693 38.487 -0.148 0.000 1.137 203 N HN 0.418 nan 8.380 nan 0.000 0.566 204 H N -0.359 118.634 119.070 -0.128 0.000 2.547 204 H HA 0.261 4.817 4.556 -0.000 0.000 0.272 204 H C 0.995 176.309 175.328 -0.024 0.000 0.989 204 H CA 0.694 56.702 56.048 -0.066 0.000 1.214 204 H CB 0.532 30.252 29.762 -0.070 0.000 1.389 204 H HN 0.316 nan 8.280 nan 0.000 0.577 205 L N 0.638 121.892 121.223 0.051 0.000 2.376 205 L HA 0.336 4.676 4.340 -0.000 0.000 0.258 205 L C -0.401 176.526 176.870 0.095 0.000 1.013 205 L CA -1.047 53.846 54.840 0.088 0.000 0.822 205 L CB 2.353 44.455 42.059 0.072 0.000 1.388 205 L HN -0.165 nan 8.230 nan 0.000 0.413 206 Q N 1.097 120.985 119.800 0.147 0.000 2.274 206 Q HA 0.379 4.719 4.340 -0.000 0.000 0.260 206 Q C -0.863 175.282 176.000 0.240 0.000 0.974 206 Q CA -0.685 55.206 55.803 0.146 0.000 0.876 206 Q CB 2.362 31.150 28.738 0.083 0.000 1.297 206 Q HN 0.375 nan 8.270 nan 0.000 0.446 207 F N 2.081 122.095 119.950 0.107 0.000 2.578 207 F HA 0.102 4.629 4.527 -0.000 0.000 0.376 207 F C -0.363 175.472 175.800 0.059 0.000 1.085 207 F CA -0.024 58.065 58.000 0.147 0.000 1.260 207 F CB 0.526 39.570 39.000 0.073 0.000 1.095 207 F HN 0.164 nan 8.300 nan 0.000 0.573 208 V N 8.291 127.732 119.914 -0.788 0.000 2.378 208 V HA 0.298 4.418 4.120 -0.000 0.000 0.288 208 V C -2.192 173.318 176.094 -0.973 0.000 1.016 208 V CA -2.013 59.839 62.300 -0.748 0.000 0.840 208 V CB 1.238 32.590 31.823 -0.784 0.000 0.994 208 V HN 0.633 nan 8.190 nan 0.000 0.431 209 P HA 0.172 nan 4.420 nan 0.000 0.267 209 P C -2.068 175.139 177.300 -0.155 0.000 1.209 209 P CA -1.119 61.846 63.100 -0.225 0.000 0.763 209 P CB 0.375 32.109 31.700 0.057 0.000 0.816 210 P HA -0.250 nan 4.420 nan 0.000 0.216 210 P C 1.531 178.934 177.300 0.172 0.000 1.154 210 P CA 1.855 64.934 63.100 -0.034 0.000 0.865 210 P CB -0.322 31.188 31.700 -0.316 0.000 0.789 211 S N -2.356 113.413 115.700 0.115 0.000 2.465 211 S HA -0.160 4.309 4.470 -0.000 0.000 0.241 211 S C 1.913 176.561 174.600 0.080 0.000 1.000 211 S CA 1.814 60.089 58.200 0.125 0.000 0.964 211 S CB -1.847 61.400 63.200 0.079 0.000 0.763 211 S HN 0.103 nan 8.310 nan 0.000 0.512 212 T N 1.829 116.411 114.554 0.046 0.000 2.995 212 T HA 0.225 4.575 4.350 -0.000 0.000 0.269 212 T C 0.505 175.205 174.700 0.000 0.000 1.091 212 T CA 0.361 62.464 62.100 0.006 0.000 1.128 212 T CB -0.327 68.519 68.868 -0.037 0.000 0.891 212 T HN 0.329 nan 8.240 nan 0.000 0.492 213 I N 2.826 123.413 120.570 0.029 0.000 2.379 213 I HA 0.271 4.441 4.170 -0.000 0.000 0.290 213 I C -0.040 176.051 176.117 -0.044 0.000 1.063 213 I CA -0.842 60.456 61.300 -0.004 0.000 1.351 213 I CB 0.443 38.462 38.000 0.031 0.000 1.410 213 I HN 0.017 nan 8.210 nan 0.000 0.505 214 D N 6.320 126.693 120.400 -0.046 0.000 2.414 214 D HA 0.205 4.845 4.640 -0.000 0.000 0.232 214 D C 0.994 177.257 176.300 -0.061 0.000 1.070 214 D CA -0.493 53.477 54.000 -0.050 0.000 0.839 214 D CB 2.072 42.859 40.800 -0.021 0.000 1.079 214 D HN 0.218 nan 8.370 nan 0.000 0.521 215 V N 3.172 123.019 119.914 -0.112 0.000 2.453 215 V HA -0.253 3.867 4.120 -0.000 0.000 0.252 215 V C 2.220 178.299 176.094 -0.025 0.000 1.068 215 V CA 1.961 64.169 62.300 -0.153 0.000 1.070 215 V CB -0.395 31.254 31.823 -0.289 0.000 0.664 215 V HN 0.537 nan 8.190 nan 0.000 0.461 216 S N 0.036 115.738 115.700 0.003 0.000 2.359 216 S HA -0.221 4.248 4.470 -0.000 0.000 0.224 216 S C 1.970 176.617 174.600 0.078 0.000 1.035 216 S CA 1.603 59.837 58.200 0.058 0.000 1.018 216 S CB -0.317 62.902 63.200 0.031 0.000 0.876 216 S HN 0.615 nan 8.310 nan 0.000 0.448 217 R N 1.084 121.612 120.500 0.046 0.000 2.276 217 R HA 0.133 4.473 4.340 -0.000 0.000 0.196 217 R C 0.452 176.786 176.300 0.056 0.000 0.961 217 R CA 0.066 56.191 56.100 0.042 0.000 1.024 217 R CB -0.145 30.166 30.300 0.017 0.000 0.940 217 R HN 0.417 nan 8.270 nan 0.000 0.480 218 V N 0.235 120.198 119.914 0.082 0.000 2.614 218 V HA 0.153 4.273 4.120 -0.000 0.000 0.291 218 V C -0.011 176.178 176.094 0.159 0.000 1.049 218 V CA -0.869 61.491 62.300 0.100 0.000 1.038 218 V CB 1.039 32.911 31.823 0.081 0.000 0.980 218 V HN 0.078 nan 8.190 nan 0.000 0.481 219 E N 6.874 127.123 120.200 0.081 0.000 2.480 219 E HA 0.111 4.461 4.350 -0.000 0.000 0.258 219 E C -1.403 175.210 176.600 0.022 0.000 0.984 219 E CA -0.858 55.558 56.400 0.026 0.000 0.930 219 E CB 0.858 30.549 29.700 -0.014 0.000 0.936 219 E HN 0.691 nan 8.360 nan 0.000 0.466 220 P HA -0.117 nan 4.420 nan 0.000 0.222 220 P C -0.049 177.051 177.300 -0.333 0.000 1.147 220 P CA 0.894 63.776 63.100 -0.364 0.000 0.790 220 P CB 0.362 31.726 31.700 -0.561 0.000 0.780 221 L N 0.980 121.984 121.223 -0.366 0.000 2.534 221 L HA 0.477 4.817 4.340 -0.000 0.000 0.259 221 L C -2.759 173.989 176.870 -0.203 0.000 1.108 221 L CA -2.241 52.349 54.840 -0.416 0.000 0.905 221 L CB 1.430 43.000 42.059 -0.815 0.000 1.138 221 L HN -0.260 nan 8.230 nan 0.000 0.475 222 P HA 0.341 nan 4.420 nan 0.000 0.272 222 P C -2.641 174.635 177.300 -0.039 0.000 1.223 222 P CA -0.903 62.164 63.100 -0.055 0.000 0.784 222 P CB -0.198 31.488 31.700 -0.024 0.000 0.923 223 P HA 0.027 nan 4.420 nan 0.000 0.273 223 P C -0.011 177.301 177.300 0.021 0.000 1.250 223 P CA -0.030 63.078 63.100 0.014 0.000 0.793 223 P CB 0.395 32.102 31.700 0.012 0.000 1.011 224 H N 0.874 119.886 119.070 -0.095 0.000 2.732 224 H HA 0.217 4.773 4.556 -0.000 0.000 0.351 224 H C -1.033 174.209 175.328 -0.142 0.000 1.090 224 H CA -0.434 55.499 56.048 -0.191 0.000 1.431 224 H CB 0.693 30.136 29.762 -0.531 0.000 1.447 224 H HN 0.170 nan 8.280 nan 0.000 0.582 225 L N 8.270 129.118 121.223 -0.626 0.000 2.353 225 L HA 0.396 4.736 4.340 -0.000 0.000 0.270 225 L C -2.730 173.737 176.870 -0.673 0.000 1.003 225 L CA -1.843 52.698 54.840 -0.499 0.000 0.862 225 L CB 1.396 43.335 42.059 -0.200 0.000 1.221 225 L HN 0.507 nan 8.230 nan 0.000 0.430 226 P HA 0.107 nan 4.420 nan 0.000 0.268 226 P C -0.842 176.339 177.300 -0.198 0.000 1.204 226 P CA 0.070 62.936 63.100 -0.391 0.000 0.768 226 P CB 0.614 32.224 31.700 -0.151 0.000 0.842 227 L N 3.745 124.885 121.223 -0.138 0.000 2.259 227 L HA 0.221 4.560 4.340 -0.000 0.000 0.288 227 L C 0.449 177.338 176.870 0.031 0.000 1.051 227 L CA -0.412 54.342 54.840 -0.144 0.000 0.824 227 L CB 0.332 42.207 42.059 -0.306 0.000 1.206 227 L HN 0.389 nan 8.230 nan 0.000 0.429 228 E N 3.493 123.753 120.200 0.099 0.000 2.354 228 E HA 0.032 4.381 4.350 -0.000 0.000 0.269 228 E C -0.168 176.640 176.600 0.346 0.000 1.036 228 E CA -0.180 56.320 56.400 0.168 0.000 0.876 228 E CB 0.968 30.734 29.700 0.111 0.000 1.009 228 E HN 0.459 nan 8.360 nan 0.000 0.416 229 E N 4.556 124.887 120.200 0.219 0.000 2.376 229 E HA 0.067 4.417 4.350 -0.000 0.000 0.266 229 E C -2.065 174.510 176.600 -0.042 0.000 1.009 229 E CA -1.761 54.681 56.400 0.070 0.000 0.902 229 E CB 0.394 30.097 29.700 0.004 0.000 0.972 229 E HN 0.118 nan 8.360 nan 0.000 0.439 230 P HA -0.029 nan 4.420 nan 0.000 0.264 230 P C -0.527 176.710 177.300 -0.106 0.000 1.183 230 P CA 0.236 63.229 63.100 -0.179 0.000 0.763 230 P CB 0.933 32.434 31.700 -0.330 0.000 0.807 231 A N 2.220 125.008 122.820 -0.054 0.000 2.308 231 A HA 0.024 4.343 4.320 -0.000 0.000 0.217 231 A C 1.334 178.893 177.584 -0.042 0.000 1.216 231 A CA 0.435 52.449 52.037 -0.038 0.000 0.864 231 A CB -0.582 18.409 19.000 -0.015 0.000 0.902 231 A HN 0.442 nan 8.150 nan 0.000 0.499 232 D N -0.198 120.169 120.400 -0.054 0.000 2.350 232 D HA 0.082 4.722 4.640 -0.000 0.000 0.216 232 D C 0.467 176.735 176.300 -0.052 0.000 0.968 232 D CA 0.873 54.844 54.000 -0.048 0.000 0.894 232 D CB -0.023 40.744 40.800 -0.055 0.000 0.909 232 D HN 0.451 nan 8.370 nan 0.000 0.520 233 E N -2.627 117.533 120.200 -0.066 0.000 3.799 233 E HA -0.236 4.113 4.350 -0.000 0.000 0.320 233 E C 1.142 177.689 176.600 -0.089 0.000 0.760 233 E CA 1.013 57.371 56.400 -0.070 0.000 1.153 233 E CB -1.456 28.216 29.700 -0.047 0.000 1.589 233 E HN 0.343 nan 8.360 nan 0.000 0.448 234 G N -1.182 107.555 108.800 -0.104 0.000 2.143 234 G HA2 -0.259 3.700 3.960 -0.000 0.000 0.175 234 G HA3 -0.259 3.700 3.960 -0.000 0.000 0.175 234 G C 0.595 175.452 174.900 -0.072 0.000 1.004 234 G CA 0.187 45.216 45.100 -0.118 0.000 0.671 234 G HN 0.277 nan 8.290 nan 0.000 0.512 235 L N 1.378 122.570 121.223 -0.052 0.000 2.027 235 L HA 0.192 4.531 4.340 -0.000 0.000 0.206 235 L C 2.510 179.368 176.870 -0.020 0.000 1.074 235 L CA 3.074 57.896 54.840 -0.030 0.000 0.745 235 L CB -0.365 41.681 42.059 -0.023 0.000 0.898 235 L HN 0.486 nan 8.230 nan 0.000 0.433 236 E N -0.555 119.630 120.200 -0.025 0.000 2.110 236 E HA -0.243 4.106 4.350 -0.000 0.000 0.193 236 E C 2.233 178.832 176.600 -0.001 0.000 0.988 236 E CA 1.433 57.824 56.400 -0.015 0.000 0.804 236 E CB -0.269 29.417 29.700 -0.024 0.000 0.745 236 E HN 0.607 nan 8.360 nan 0.000 0.458 237 L N 0.456 121.668 121.223 -0.018 0.000 2.027 237 L HA -0.061 4.279 4.340 -0.000 0.000 0.206 237 L C 2.499 179.370 176.870 0.001 0.000 1.074 237 L CA 1.681 56.517 54.840 -0.007 0.000 0.745 237 L CB -0.842 41.179 42.059 -0.063 0.000 0.898 237 L HN 0.308 nan 8.230 nan 0.000 0.433 238 G N -0.972 107.820 108.800 -0.013 0.000 2.446 238 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.217 238 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.217 238 G C 1.441 176.351 174.900 0.018 0.000 1.168 238 G CA 1.320 46.417 45.100 -0.005 0.000 0.771 238 G HN 0.369 nan 8.290 nan 0.000 0.551 239 T N 0.647 115.218 114.554 0.029 0.000 2.708 239 T HA -0.131 4.219 4.350 -0.000 0.000 0.266 239 T C 2.422 177.183 174.700 0.103 0.000 1.037 239 T CA 1.574 63.708 62.100 0.056 0.000 1.146 239 T CB -0.251 68.648 68.868 0.051 0.000 0.865 239 T HN 0.349 nan 8.240 nan 0.000 0.435 240 Q N 0.084 119.953 119.800 0.115 0.000 2.096 240 Q HA -0.088 4.251 4.340 -0.000 0.000 0.204 240 Q C 2.566 178.640 176.000 0.124 0.000 0.982 240 Q CA 1.184 57.102 55.803 0.192 0.000 0.850 240 Q CB -0.358 28.489 28.738 0.181 0.000 0.901 240 Q HN 0.323 nan 8.270 nan 0.000 0.422 241 V N 0.969 120.911 119.914 0.046 0.000 2.261 241 V HA -0.266 3.853 4.120 -0.000 0.000 0.246 241 V C 2.161 178.280 176.094 0.042 0.000 1.047 241 V CA 1.598 63.886 62.300 -0.019 0.000 1.015 241 V CB -0.438 31.342 31.823 -0.072 0.000 0.642 241 V HN 0.367 nan 8.190 nan 0.000 0.446 242 L N -0.132 121.123 121.223 0.054 0.000 2.141 242 L HA -0.167 4.173 4.340 -0.000 0.000 0.209 242 L C 2.336 179.290 176.870 0.139 0.000 1.094 242 L CA 1.731 56.619 54.840 0.080 0.000 0.763 242 L CB -0.643 41.453 42.059 0.061 0.000 0.908 242 L HN 0.401 nan 8.230 nan 0.000 0.437 243 D N 0.150 120.641 120.400 0.152 0.000 2.097 243 D HA -0.249 4.391 4.640 -0.000 0.000 0.197 243 D C 2.023 178.410 176.300 0.145 0.000 0.984 243 D CA 1.070 55.201 54.000 0.217 0.000 0.826 243 D CB -0.065 40.917 40.800 0.303 0.000 0.973 243 D HN 0.202 nan 8.370 nan 0.000 0.460 244 F N 0.889 120.633 119.950 -0.343 0.000 2.091 244 F HA -0.171 4.355 4.527 -0.000 0.000 0.299 244 F C 1.976 177.752 175.800 -0.040 0.000 1.103 244 F CA 1.446 59.069 58.000 -0.628 0.000 1.228 244 F CB -0.331 38.323 39.000 -0.577 0.000 0.984 244 F HN -0.002 nan 8.300 nan 0.000 0.477 245 L N -0.587 120.777 121.223 0.234 0.000 2.017 245 L HA -0.267 4.072 4.340 -0.000 0.000 0.208 245 L C 2.747 179.686 176.870 0.115 0.000 1.073 245 L CA 1.767 56.706 54.840 0.165 0.000 0.745 245 L CB -1.311 40.816 42.059 0.113 0.000 0.894 245 L HN 0.304 nan 8.230 nan 0.000 0.432 246 H N -0.160 118.963 119.070 0.089 0.000 2.352 246 H HA -0.270 4.286 4.556 -0.000 0.000 0.299 246 H C 2.253 177.634 175.328 0.088 0.000 1.097 246 H CA 2.290 58.413 56.048 0.124 0.000 1.311 246 H CB -0.055 29.810 29.762 0.172 0.000 1.377 246 H HN 0.307 nan 8.280 nan 0.000 0.504 247 F N 0.609 120.520 119.950 -0.065 0.000 2.075 247 F HA -0.203 4.324 4.527 -0.001 0.000 0.297 247 F C 1.957 177.569 175.800 -0.312 0.000 1.113 247 F CA 1.474 59.350 58.000 -0.206 0.000 1.218 247 F CB -0.718 38.132 39.000 -0.250 0.000 0.984 247 F HN 0.025 nan 8.300 nan 0.000 0.472 248 F N 0.018 119.919 119.950 -0.080 0.000 2.456 248 F HA -0.017 4.510 4.527 -0.000 0.000 0.298 248 F C 2.058 177.887 175.800 0.048 0.000 1.104 248 F CA 0.757 58.764 58.000 0.012 0.000 1.435 248 F CB -0.682 38.352 39.000 0.056 0.000 1.078 248 F HN -0.023 nan 8.300 nan 0.000 0.546 249 L N -1.501 119.690 121.223 -0.053 0.000 2.095 249 L HA -0.142 4.197 4.340 -0.000 0.000 0.204 249 L C 1.454 178.022 176.870 -0.504 0.000 1.080 249 L CA 1.614 56.243 54.840 -0.352 0.000 0.759 249 L CB -0.299 41.340 42.059 -0.699 0.000 0.914 249 L HN 0.197 nan 8.230 nan 0.000 0.439 250 H N -2.933 115.986 119.070 -0.251 0.000 3.535 250 H HA 0.157 4.712 4.556 -0.000 0.000 0.260 250 H C 1.191 176.327 175.328 -0.320 0.000 1.173 250 H CA -0.063 55.797 56.048 -0.313 0.000 1.168 250 H CB 1.065 30.541 29.762 -0.477 0.000 1.568 250 H HN 0.175 nan 8.280 nan 0.000 0.602 251 E N 0.256 120.254 120.200 -0.336 0.000 2.378 251 E HA 0.044 4.394 4.350 -0.000 0.000 0.200 251 E C -0.270 176.032 176.600 -0.497 0.000 0.882 251 E CA -0.301 55.880 56.400 -0.365 0.000 1.061 251 E CB 0.492 29.987 29.700 -0.341 0.000 1.049 251 E HN 0.040 nan 8.360 nan 0.000 0.494 252 F N 3.304 122.645 119.950 -1.016 0.000 2.602 252 F HA -0.020 4.507 4.527 -0.000 0.000 0.385 252 F C 0.016 175.637 175.800 -0.298 0.000 1.063 252 F CA -0.083 57.518 58.000 -0.665 0.000 1.233 252 F CB 0.444 39.065 39.000 -0.632 0.000 1.067 252 F HN -0.174 nan 8.300 nan 0.000 0.564 253 D N 4.052 123.871 120.400 -0.968 0.000 2.454 253 D HA 0.142 4.782 4.640 -0.000 0.000 0.225 253 D C 0.689 176.388 176.300 -1.002 0.000 1.081 253 D CA -0.072 53.498 54.000 -0.718 0.000 0.864 253 D CB 1.019 41.587 40.800 -0.386 0.000 1.040 253 D HN 0.538 nan 8.370 nan 0.000 0.517 254 S N 2.171 117.407 115.700 -0.773 0.000 2.481 254 S HA -0.103 4.367 4.470 -0.000 0.000 0.231 254 S C 1.225 175.713 174.600 -0.187 0.000 0.996 254 S CA 0.247 58.165 58.200 -0.470 0.000 0.942 254 S CB 0.245 63.471 63.200 0.043 0.000 0.768 254 S HN 0.331 nan 8.310 nan 0.000 0.520 255 D N 1.727 122.028 120.400 -0.165 0.000 2.224 255 D HA 0.112 4.752 4.640 -0.000 0.000 0.205 255 D C 1.647 177.892 176.300 -0.092 0.000 0.965 255 D CA 0.960 54.914 54.000 -0.076 0.000 0.852 255 D CB 0.102 40.868 40.800 -0.056 0.000 0.947 255 D HN 0.524 nan 8.370 nan 0.000 0.494 256 K N -1.053 119.245 120.400 -0.170 0.000 2.511 256 K HA 0.195 4.515 4.320 -0.000 0.000 0.209 256 K C 0.375 176.880 176.600 -0.158 0.000 1.301 256 K CA -0.043 56.160 56.287 -0.141 0.000 0.967 256 K CB 1.310 33.732 32.500 -0.129 0.000 1.109 256 K HN 0.024 nan 8.250 nan 0.000 0.561 257 Q N 0.685 120.328 119.800 -0.261 0.000 2.359 257 Q HA 0.526 4.866 4.340 -0.000 0.000 0.275 257 Q C -1.064 174.909 176.000 -0.045 0.000 1.082 257 Q CA -0.993 54.699 55.803 -0.186 0.000 0.849 257 Q CB 3.080 31.677 28.738 -0.235 0.000 1.377 257 Q HN -0.190 nan 8.270 nan 0.000 0.452 258 V N 1.768 121.702 119.914 0.034 0.000 2.531 258 V HA 0.363 4.483 4.120 -0.000 0.000 0.301 258 V C -0.497 175.495 176.094 -0.170 0.000 1.034 258 V CA -0.700 61.608 62.300 0.014 0.000 0.865 258 V CB 1.681 33.461 31.823 -0.073 0.000 0.995 258 V HN 0.625 nan 8.190 nan 0.000 0.424 259 I N 4.094 124.448 120.570 -0.361 0.000 2.517 259 I HA 0.337 4.507 4.170 -0.000 0.000 0.285 259 I C 0.512 176.348 176.117 -0.470 0.000 1.106 259 I CA 1.056 61.857 61.300 -0.832 0.000 1.402 259 I CB 0.920 38.507 38.000 -0.688 0.000 1.399 259 I HN 0.650 nan 8.210 nan 0.000 0.535 260 S N 6.433 121.862 115.700 -0.451 0.000 2.543 260 S HA 0.524 4.993 4.470 -0.000 0.000 0.271 260 S C -0.009 174.653 174.600 0.104 0.000 1.148 260 S CA -0.740 57.397 58.200 -0.106 0.000 0.914 260 S CB 1.135 64.276 63.200 -0.099 0.000 1.096 260 S HN 0.556 nan 8.310 nan 0.000 0.471 261 L N 4.364 125.648 121.223 0.101 0.000 2.769 261 L HA 0.337 4.677 4.340 -0.000 0.000 0.240 261 L C 1.464 178.494 176.870 0.267 0.000 1.163 261 L CA -0.057 54.908 54.840 0.208 0.000 0.962 261 L CB -0.344 41.773 42.059 0.097 0.000 1.258 261 L HN 0.669 nan 8.230 nan 0.000 0.513 262 N N 0.894 119.690 118.700 0.159 0.000 2.416 262 N HA 0.065 4.804 4.740 -0.000 0.000 0.177 262 N C 0.235 175.875 175.510 0.217 0.000 1.036 262 N CA 0.454 53.575 53.050 0.117 0.000 0.901 262 N CB 0.624 39.102 38.487 -0.014 0.000 0.976 262 N HN 0.311 nan 8.380 nan 0.000 0.444 263 R N -0.025 120.559 120.500 0.140 0.000 2.604 263 R HA 0.266 4.605 4.340 -0.000 0.000 0.261 263 R C -2.780 173.212 176.300 -0.513 0.000 1.080 263 R CA -1.136 54.846 56.100 -0.197 0.000 0.917 263 R CB 2.576 32.794 30.300 -0.136 0.000 1.252 263 R HN -0.064 nan 8.270 nan 0.000 0.456 264 P HA 0.355 nan 4.420 nan 0.000 0.276 264 P C 0.172 177.285 177.300 -0.312 0.000 1.252 264 P CA 0.267 62.913 63.100 -0.757 0.000 0.802 264 P CB 1.003 32.177 31.700 -0.877 0.000 1.035 265 G N 0.692 109.388 108.800 -0.172 0.000 2.615 265 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.218 265 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.218 265 G C -0.916 173.995 174.900 0.019 0.000 1.339 265 G CA -0.620 44.431 45.100 -0.081 0.000 0.884 265 G HN 0.544 nan 8.290 nan 0.000 0.559 266 I N 1.449 122.032 120.570 0.022 0.000 2.325 266 I HA 0.392 4.561 4.170 -0.000 0.000 0.291 266 I C 0.828 176.947 176.117 0.004 0.000 1.019 266 I CA -0.046 61.294 61.300 0.067 0.000 1.302 266 I CB 0.562 38.590 38.000 0.047 0.000 1.401 266 I HN 0.446 nan 8.210 nan 0.000 0.485 267 T N 5.436 119.993 114.554 0.005 0.000 2.743 267 T HA 0.305 4.655 4.350 -0.000 0.000 0.292 267 T C 0.627 175.278 174.700 -0.082 0.000 0.972 267 T CA -0.473 61.584 62.100 -0.070 0.000 0.967 267 T CB 0.715 69.516 68.868 -0.112 0.000 0.926 267 T HN 0.729 nan 8.240 nan 0.000 0.459 268 T N 1.263 115.756 114.554 -0.101 0.000 2.910 268 T HA 0.345 4.694 4.350 -0.000 0.000 0.293 268 T C 1.328 175.950 174.700 -0.130 0.000 1.015 268 T CA -0.831 61.209 62.100 -0.101 0.000 1.094 268 T CB 1.118 69.932 68.868 -0.090 0.000 0.968 268 T HN 0.449 nan 8.240 nan 0.000 0.521 269 K N 0.621 120.961 120.400 -0.100 0.000 2.152 269 K HA -0.156 4.164 4.320 -0.000 0.000 0.206 269 K C 2.273 178.801 176.600 -0.119 0.000 1.048 269 K CA 1.683 57.918 56.287 -0.086 0.000 0.933 269 K CB -0.106 32.378 32.500 -0.026 0.000 0.721 269 K HN 0.906 nan 8.250 nan 0.000 0.447 270 E N 1.728 121.867 120.200 -0.101 0.000 2.085 270 E HA -0.255 4.095 4.350 -0.000 0.000 0.194 270 E C 1.807 178.333 176.600 -0.124 0.000 0.994 270 E CA 1.653 57.996 56.400 -0.095 0.000 0.801 270 E CB 0.025 29.681 29.700 -0.072 0.000 0.743 270 E HN 0.466 nan 8.360 nan 0.000 0.453 271 E N 0.479 120.590 120.200 -0.149 0.000 2.274 271 E HA -0.152 4.198 4.350 -0.000 0.000 0.194 271 E C 2.067 178.530 176.600 -0.229 0.000 0.996 271 E CA 0.783 57.086 56.400 -0.163 0.000 0.840 271 E CB -0.174 29.436 29.700 -0.149 0.000 0.772 271 E HN 0.392 nan 8.360 nan 0.000 0.491 272 L N 0.566 121.584 121.223 -0.342 0.000 2.529 272 L HA 0.073 4.413 4.340 -0.000 0.000 0.223 272 L C 0.172 176.823 176.870 -0.365 0.000 1.113 272 L CA 0.131 54.642 54.840 -0.548 0.000 0.861 272 L CB -0.151 41.221 42.059 -1.144 0.000 1.012 272 L HN 0.056 nan 8.230 nan 0.000 0.461 273 D N -0.838 119.444 120.400 -0.196 0.000 2.835 273 D HA -0.179 4.461 4.640 -0.000 0.000 0.230 273 D C -0.676 175.618 176.300 -0.011 0.000 1.130 273 D CA 0.554 54.511 54.000 -0.071 0.000 0.738 273 D CB -0.886 39.891 40.800 -0.039 0.000 1.090 273 D HN 0.306 nan 8.370 nan 0.000 0.433 274 W N 1.614 122.598 121.300 -0.526 0.000 1.919 274 W HA 0.266 4.926 4.660 -0.000 0.000 0.347 274 W C 0.991 177.078 176.519 -0.719 0.000 0.698 274 W CA -0.477 56.169 57.345 -1.164 0.000 2.240 274 W CB -0.426 28.506 29.460 -0.879 0.000 2.021 274 W HN -0.080 nan 8.180 nan 0.000 0.527 275 T N -2.996 111.438 114.554 -0.200 0.000 2.949 275 T HA 0.342 4.692 4.350 -0.000 0.000 0.287 275 T C 1.259 176.043 174.700 0.141 0.000 1.034 275 T CA -0.689 61.415 62.100 0.006 0.000 1.018 275 T CB 2.395 71.264 68.868 0.002 0.000 1.135 275 T HN -0.103 nan 8.240 nan 0.000 0.532 276 K N 0.964 121.437 120.400 0.121 0.000 2.074 276 K HA -0.095 4.225 4.320 -0.000 0.000 0.209 276 K C 2.287 178.962 176.600 0.124 0.000 1.048 276 K CA 1.995 58.359 56.287 0.128 0.000 0.926 276 K CB -1.082 31.470 32.500 0.087 0.000 0.713 276 K HN 0.550 nan 8.250 nan 0.000 0.444 277 S N 0.227 115.988 115.700 0.100 0.000 2.370 277 S HA -0.135 4.335 4.470 -0.000 0.000 0.226 277 S C 2.032 176.727 174.600 0.159 0.000 1.033 277 S CA 1.189 59.455 58.200 0.110 0.000 1.011 277 S CB -0.599 62.646 63.200 0.073 0.000 0.852 277 S HN 0.547 nan 8.310 nan 0.000 0.457 278 A N 1.438 124.348 122.820 0.150 0.000 1.933 278 A HA -0.165 4.155 4.320 -0.000 0.000 0.218 278 A C 2.024 179.776 177.584 0.281 0.000 1.175 278 A CA 1.533 53.690 52.037 0.199 0.000 0.628 278 A CB -0.556 18.553 19.000 0.180 0.000 0.814 278 A HN 0.543 nan 8.150 nan 0.000 0.444 279 E N -0.332 120.027 120.200 0.265 0.000 2.051 279 E HA -0.199 4.151 4.350 -0.000 0.000 0.192 279 E C 1.492 178.153 176.600 0.102 0.000 0.991 279 E CA 1.303 57.786 56.400 0.138 0.000 0.799 279 E CB -0.154 29.621 29.700 0.125 0.000 0.748 279 E HN 0.538 nan 8.360 nan 0.000 0.449 280 D N -0.049 120.427 120.400 0.127 0.000 2.117 280 D HA -0.137 4.503 4.640 -0.000 0.000 0.198 280 D C 1.616 177.979 176.300 0.105 0.000 0.982 280 D CA 0.613 54.669 54.000 0.093 0.000 0.828 280 D CB -0.342 40.513 40.800 0.092 0.000 0.967 280 D HN 0.095 nan 8.370 nan 0.000 0.464 281 F N 1.688 121.654 119.950 0.028 0.000 2.095 281 F HA -0.222 4.305 4.527 -0.000 0.000 0.298 281 F C 2.215 178.021 175.800 0.010 0.000 1.104 281 F CA 1.777 59.791 58.000 0.023 0.000 1.232 281 F CB -0.096 38.926 39.000 0.037 0.000 0.987 281 F HN -0.054 nan 8.300 nan 0.000 0.475 282 A N 0.743 123.726 122.820 0.272 0.000 1.883 282 A HA -0.268 4.052 4.320 -0.000 0.000 0.217 282 A C 2.322 179.891 177.584 -0.027 0.000 1.186 282 A CA 1.983 54.095 52.037 0.125 0.000 0.624 282 A CB -1.009 18.027 19.000 0.060 0.000 0.822 282 A HN 0.528 nan 8.150 nan 0.000 0.444 283 R N -1.289 119.190 120.500 -0.036 0.000 2.091 283 R HA -0.132 4.208 4.340 -0.000 0.000 0.238 283 R C 1.895 178.145 176.300 -0.084 0.000 1.136 283 R CA 1.927 57.993 56.100 -0.057 0.000 0.959 283 R CB -0.281 29.998 30.300 -0.035 0.000 0.856 283 R HN 0.387 nan 8.270 nan 0.000 0.437 284 M N 0.551 120.078 119.600 -0.123 0.000 2.374 284 M HA -0.064 4.416 4.480 -0.000 0.000 0.264 284 M C 1.132 177.296 176.300 -0.227 0.000 1.067 284 M CA 1.137 56.335 55.300 -0.171 0.000 1.103 284 M CB -0.812 31.667 32.600 -0.201 0.000 1.402 284 M HN 0.129 nan 8.290 nan 0.000 0.444 285 N N -0.105 118.431 118.700 -0.274 0.000 2.214 285 N HA 0.202 4.942 4.740 -0.000 0.000 0.214 285 N C 0.705 176.144 175.510 -0.118 0.000 1.132 285 N CA 0.694 53.587 53.050 -0.263 0.000 0.856 285 N CB 0.303 38.538 38.487 -0.420 0.000 1.020 285 N HN 0.441 nan 8.380 nan 0.000 0.509 286 G N 0.240 108.985 108.800 -0.092 0.000 2.136 286 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.242 286 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.242 286 G C -0.148 174.727 174.900 -0.042 0.000 0.989 286 G CA 0.309 45.375 45.100 -0.056 0.000 0.682 286 G HN 0.478 nan 8.290 nan 0.000 0.522 287 E N -0.774 119.399 120.200 -0.045 0.000 2.334 287 E HA 0.777 5.127 4.350 -0.000 0.000 0.256 287 E C -0.101 176.448 176.600 -0.085 0.000 0.958 287 E CA -0.995 55.377 56.400 -0.045 0.000 0.821 287 E CB 1.518 31.210 29.700 -0.014 0.000 1.269 287 E HN 0.116 nan 8.360 nan 0.000 0.413 288 K N 1.377 121.698 120.400 -0.131 0.000 2.716 288 K HA 0.347 4.667 4.320 -0.000 0.000 0.249 288 K C -1.811 174.565 176.600 -0.374 0.000 1.004 288 K CA -0.417 55.727 56.287 -0.238 0.000 0.968 288 K CB 1.248 33.650 32.500 -0.164 0.000 1.214 288 K HN 0.373 nan 8.250 nan 0.000 0.476 289 V N 0.683 120.293 119.914 -0.506 0.000 2.709 289 V HA 0.634 4.754 4.120 -0.000 0.000 0.308 289 V C -1.236 174.341 176.094 -0.861 0.000 1.062 289 V CA -0.624 61.303 62.300 -0.621 0.000 0.901 289 V CB 1.728 33.249 31.823 -0.504 0.000 1.003 289 V HN 0.694 nan 8.190 nan 0.000 0.425 290 H N 4.549 123.299 119.070 -0.533 0.000 2.466 290 H HA 0.531 5.087 4.556 -0.000 0.000 0.338 290 H C -1.440 173.551 175.328 -0.561 0.000 1.091 290 H CA -0.375 55.434 56.048 -0.397 0.000 1.207 290 H CB 1.941 31.594 29.762 -0.181 0.000 1.466 290 H HN 0.859 nan 8.280 nan 0.000 0.493 291 Y N 1.516 121.861 120.300 0.075 0.000 2.634 291 Y HA 0.106 4.656 4.550 -0.000 0.000 0.292 291 Y C 1.412 177.384 175.900 0.120 0.000 0.996 291 Y CA -0.480 57.649 58.100 0.048 0.000 1.165 291 Y CB 0.556 39.035 38.460 0.031 0.000 1.194 291 Y HN 0.465 nan 8.280 nan 0.000 0.585 292 Q N -0.566 119.395 119.800 0.268 0.000 2.250 292 Q HA -0.027 4.313 4.340 -0.000 0.000 0.200 292 Q C 0.282 176.520 176.000 0.396 0.000 0.941 292 Q CA 0.791 56.758 55.803 0.273 0.000 0.872 292 Q CB 0.977 29.844 28.738 0.216 0.000 0.965 292 Q HN 0.579 nan 8.270 nan 0.000 0.480 293 W N 1.159 122.546 121.300 0.145 0.000 2.330 293 W HA 0.265 4.925 4.660 -0.000 0.000 0.286 293 W C -1.484 175.125 176.519 0.151 0.000 1.019 293 W CA -1.151 56.291 57.345 0.161 0.000 1.485 293 W CB 0.667 30.175 29.460 0.080 0.000 1.457 293 W HN -0.189 nan 8.180 nan 0.000 0.359 294 C N 5.205 124.573 119.300 0.113 0.000 2.482 294 C HA 0.451 4.911 4.460 -0.000 0.000 0.378 294 C C 0.625 175.655 174.990 0.066 0.000 1.284 294 C CA 0.061 59.202 59.018 0.205 0.000 1.826 294 C CB -0.775 27.214 27.740 0.415 0.000 2.473 294 C HN 0.360 nan 8.230 nan 0.000 0.562 295 I N 2.945 123.594 120.570 0.131 0.000 2.410 295 I HA 0.294 4.463 4.170 -0.000 0.000 0.286 295 I C 0.136 176.386 176.117 0.221 0.000 1.009 295 I CA -0.153 61.173 61.300 0.044 0.000 1.111 295 I CB 1.046 39.024 38.000 -0.037 0.000 1.262 295 I HN 0.650 nan 8.210 nan 0.000 0.443 296 E N 4.462 124.765 120.200 0.172 0.000 2.354 296 E HA 0.094 4.444 4.350 -0.000 0.000 0.269 296 E C -0.937 175.736 176.600 0.122 0.000 1.036 296 E CA -0.406 56.113 56.400 0.198 0.000 0.876 296 E CB 1.120 30.790 29.700 -0.050 0.000 1.009 296 E HN 0.521 nan 8.360 nan 0.000 0.416 297 D N 4.186 124.696 120.400 0.184 0.000 2.264 297 D HA 0.115 4.755 4.640 -0.000 0.000 0.250 297 D C -1.562 174.766 176.300 0.047 0.000 1.113 297 D CA -1.838 52.257 54.000 0.158 0.000 0.871 297 D CB 1.228 42.169 40.800 0.234 0.000 1.167 297 D HN 0.218 nan 8.370 nan 0.000 0.447 298 P HA -0.136 nan 4.420 nan 0.000 0.220 298 P C 0.070 177.010 177.300 -0.599 0.000 1.148 298 P CA 1.316 64.190 63.100 -0.376 0.000 0.803 298 P CB 0.147 31.501 31.700 -0.577 0.000 0.782 299 Y N -1.600 118.759 120.300 0.098 0.000 2.585 299 Y HA 0.266 4.816 4.550 -0.000 0.000 0.272 299 Y C 1.249 177.184 175.900 0.060 0.000 1.119 299 Y CA -0.427 57.709 58.100 0.059 0.000 1.255 299 Y CB -0.237 38.241 38.460 0.029 0.000 1.284 299 Y HN -0.205 nan 8.280 nan 0.000 0.499 300 E N 2.013 122.336 120.200 0.206 0.000 2.180 300 E HA 0.096 4.446 4.350 -0.000 0.000 0.283 300 E C -0.800 175.886 176.600 0.144 0.000 1.061 300 E CA -0.396 56.099 56.400 0.159 0.000 0.861 300 E CB 1.230 31.025 29.700 0.159 0.000 1.056 300 E HN 0.034 nan 8.360 nan 0.000 0.407 301 L N 5.127 126.422 121.223 0.120 0.000 2.513 301 L HA -0.023 4.316 4.340 -0.000 0.000 0.272 301 L C 0.818 177.782 176.870 0.156 0.000 1.187 301 L CA 0.610 55.518 54.840 0.115 0.000 0.895 301 L CB -0.482 41.629 42.059 0.086 0.000 1.147 301 L HN 0.611 nan 8.230 nan 0.000 0.483 302 N N 2.082 120.912 118.700 0.217 0.000 2.829 302 N HA -0.231 4.508 4.740 -0.000 0.000 0.250 302 N C -0.607 175.111 175.510 0.346 0.000 1.090 302 N CA 0.937 54.188 53.050 0.335 0.000 0.781 302 N CB -0.930 37.696 38.487 0.231 0.000 1.124 302 N HN 0.496 nan 8.380 nan 0.000 0.559 303 L N 1.549 122.959 121.223 0.312 0.000 2.264 303 L HA 0.506 4.846 4.340 -0.000 0.000 0.289 303 L C 0.097 177.118 176.870 0.251 0.000 1.044 303 L CA -0.617 54.351 54.840 0.214 0.000 0.807 303 L CB 1.039 43.202 42.059 0.173 0.000 1.192 303 L HN 0.101 nan 8.230 nan 0.000 0.425 304 N N 3.901 122.593 118.700 -0.014 0.000 2.420 304 N HA 0.151 4.891 4.740 -0.000 0.000 0.249 304 N C 0.569 176.085 175.510 0.009 0.000 1.033 304 N CA -0.340 52.628 53.050 -0.137 0.000 0.944 304 N CB 1.363 39.476 38.487 -0.623 0.000 1.113 304 N HN 0.519 nan 8.380 nan 0.000 0.502 305 V N 2.497 122.467 119.914 0.093 0.000 2.970 305 V HA 0.033 4.153 4.120 -0.000 0.000 0.260 305 V C 1.701 177.826 176.094 0.053 0.000 1.100 305 V CA 1.699 64.051 62.300 0.086 0.000 1.122 305 V CB -0.542 31.326 31.823 0.075 0.000 0.721 305 V HN 0.779 nan 8.190 nan 0.000 0.483 306 G N 0.631 109.469 108.800 0.063 0.000 3.609 306 G HA2 0.067 4.026 3.960 -0.000 0.000 0.280 306 G HA3 0.067 4.026 3.960 -0.000 0.000 0.280 306 G C 1.351 176.283 174.900 0.053 0.000 1.155 306 G CA -0.087 45.075 45.100 0.104 0.000 0.876 306 G HN 0.575 nan 8.290 nan 0.000 0.535 307 R N -0.304 120.189 120.500 -0.011 0.000 2.249 307 R HA -0.008 4.331 4.340 -0.000 0.000 0.230 307 R C 0.773 177.088 176.300 0.025 0.000 1.121 307 R CA 1.073 57.139 56.100 -0.055 0.000 0.997 307 R CB -0.145 30.100 30.300 -0.092 0.000 0.867 307 R HN 0.109 nan 8.270 nan 0.000 0.465 308 N N 0.754 119.463 118.700 0.015 0.000 2.236 308 N HA 0.079 4.819 4.740 -0.000 0.000 0.196 308 N C -0.546 174.919 175.510 -0.075 0.000 1.114 308 N CA 0.119 53.162 53.050 -0.011 0.000 0.859 308 N CB 1.152 39.636 38.487 -0.004 0.000 0.982 308 N HN -0.014 nan 8.380 nan 0.000 0.493 309 V N 2.728 122.613 119.914 -0.048 0.000 2.313 309 V HA 0.078 4.198 4.120 -0.000 0.000 0.252 309 V C 1.007 177.003 176.094 -0.163 0.000 1.112 309 V CA -0.501 61.761 62.300 -0.063 0.000 0.984 309 V CB -0.590 31.252 31.823 0.031 0.000 1.157 309 V HN 0.199 nan 8.190 nan 0.000 0.493 310 T N 3.467 117.819 114.554 -0.336 0.000 2.802 310 T HA 0.194 4.544 4.350 -0.000 0.000 0.305 310 T C -1.416 173.176 174.700 -0.179 0.000 1.053 310 T CA -1.335 60.460 62.100 -0.510 0.000 1.058 310 T CB 0.817 69.431 68.868 -0.423 0.000 0.988 310 T HN 0.340 nan 8.240 nan 0.000 0.539 311 P HA -0.099 nan 4.420 nan 0.000 0.216 311 P C 1.438 178.737 177.300 -0.003 0.000 1.154 311 P CA 0.785 63.886 63.100 0.000 0.000 0.865 311 P CB -0.084 31.630 31.700 0.023 0.000 0.789 312 L N -0.859 120.342 121.223 -0.037 0.000 2.109 312 L HA -0.058 4.282 4.340 -0.000 0.000 0.207 312 L C 2.149 179.012 176.870 -0.011 0.000 1.086 312 L CA 1.793 56.617 54.840 -0.026 0.000 0.760 312 L CB -1.240 40.783 42.059 -0.059 0.000 0.910 312 L HN -0.117 nan 8.230 nan 0.000 0.437 313 K N -0.645 119.726 120.400 -0.048 0.000 2.211 313 K HA -0.173 4.147 4.320 -0.000 0.000 0.203 313 K C 2.175 178.799 176.600 0.039 0.000 1.050 313 K CA 0.794 57.083 56.287 0.003 0.000 0.945 313 K CB -0.039 32.426 32.500 -0.057 0.000 0.732 313 K HN 0.078 nan 8.250 nan 0.000 0.451 314 R N 1.651 122.155 120.500 0.006 0.000 2.081 314 R HA -0.142 4.198 4.340 -0.000 0.000 0.235 314 R C 1.349 177.665 176.300 0.027 0.000 1.131 314 R CA 2.011 58.114 56.100 0.005 0.000 0.960 314 R CB -0.217 30.137 30.300 0.091 0.000 0.856 314 R HN 0.104 nan 8.270 nan 0.000 0.436 315 D N -0.175 120.266 120.400 0.068 0.000 2.117 315 D HA -0.185 4.454 4.640 -0.000 0.000 0.198 315 D C 1.722 178.097 176.300 0.125 0.000 0.982 315 D CA 1.307 55.356 54.000 0.083 0.000 0.828 315 D CB -0.398 40.448 40.800 0.076 0.000 0.967 315 D HN 0.259 nan 8.370 nan 0.000 0.464 316 F N 1.116 121.056 119.950 -0.017 0.000 2.069 316 F HA -0.258 4.269 4.527 -0.000 0.000 0.298 316 F C 2.304 178.149 175.800 0.076 0.000 1.113 316 F CA 0.785 58.799 58.000 0.023 0.000 1.214 316 F CB -0.090 38.928 39.000 0.029 0.000 0.978 316 F HN -0.099 nan 8.300 nan 0.000 0.474 317 L N 1.177 122.442 121.223 0.070 0.000 2.013 317 L HA -0.263 4.077 4.340 -0.000 0.000 0.212 317 L C 2.551 179.403 176.870 -0.031 0.000 1.073 317 L CA 2.192 56.988 54.840 -0.073 0.000 0.753 317 L CB -0.930 40.951 42.059 -0.297 0.000 0.890 317 L HN 0.191 nan 8.230 nan 0.000 0.432 318 R N -0.679 119.801 120.500 -0.034 0.000 2.066 318 R HA -0.185 4.155 4.340 -0.000 0.000 0.232 318 R C 2.570 178.879 176.300 0.016 0.000 1.131 318 R CA 1.409 57.510 56.100 0.002 0.000 0.955 318 R CB -0.475 29.840 30.300 0.025 0.000 0.851 318 R HN 0.398 nan 8.270 nan 0.000 0.432 319 R N 0.117 120.605 120.500 -0.019 0.000 2.081 319 R HA -0.184 4.156 4.340 -0.000 0.000 0.235 319 R C 1.721 177.949 176.300 -0.120 0.000 1.131 319 R CA 1.893 57.946 56.100 -0.078 0.000 0.960 319 R CB -0.943 29.289 30.300 -0.113 0.000 0.856 319 R HN 0.479 nan 8.270 nan 0.000 0.436 320 H N 0.882 119.892 119.070 -0.101 0.000 2.387 320 H HA -0.035 4.520 4.556 -0.000 0.000 0.299 320 H C 2.260 177.736 175.328 0.248 0.000 1.090 320 H CA 1.659 57.688 56.048 -0.031 0.000 1.332 320 H CB -0.031 29.574 29.762 -0.262 0.000 1.386 320 H HN 0.204 nan 8.280 nan 0.000 0.516 321 L N 0.562 121.981 121.223 0.327 0.000 2.083 321 L HA -0.160 4.180 4.340 -0.000 0.000 0.209 321 L C 2.373 179.322 176.870 0.132 0.000 1.083 321 L CA 1.176 56.168 54.840 0.255 0.000 0.752 321 L CB -0.247 41.913 42.059 0.169 0.000 0.899 321 L HN 0.303 nan 8.230 nan 0.000 0.433 322 E N 0.048 120.304 120.200 0.093 0.000 2.072 322 E HA -0.211 4.139 4.350 -0.000 0.000 0.191 322 E C 2.142 178.788 176.600 0.076 0.000 0.985 322 E CA 0.886 57.329 56.400 0.072 0.000 0.801 322 E CB -0.009 29.725 29.700 0.057 0.000 0.750 322 E HN 0.406 nan 8.360 nan 0.000 0.452 323 K N 0.789 121.238 120.400 0.082 0.000 2.057 323 K HA -0.119 4.201 4.320 -0.000 0.000 0.207 323 K C 2.262 178.926 176.600 0.107 0.000 1.049 323 K CA 1.054 57.391 56.287 0.084 0.000 0.931 323 K CB -0.192 32.358 32.500 0.083 0.000 0.714 323 K HN 0.054 nan 8.250 nan 0.000 0.440 324 A N 1.686 124.597 122.820 0.150 0.000 1.986 324 A HA -0.244 4.076 4.320 -0.000 0.000 0.220 324 A C 1.993 179.565 177.584 -0.020 0.000 1.171 324 A CA 1.737 53.803 52.037 0.048 0.000 0.640 324 A CB -0.447 18.444 19.000 -0.182 0.000 0.811 324 A HN 0.288 nan 8.150 nan 0.000 0.451 325 R N 0.327 120.835 120.500 0.013 0.000 2.115 325 R HA -0.017 4.323 4.340 -0.000 0.000 0.226 325 R C 1.312 177.626 176.300 0.023 0.000 1.100 325 R CA 1.423 57.535 56.100 0.019 0.000 0.980 325 R CB -0.386 29.947 30.300 0.055 0.000 0.875 325 R HN 0.522 nan 8.270 nan 0.000 0.445 326 D N 0.140 120.559 120.400 0.033 0.000 2.162 326 D HA -0.086 4.554 4.640 -0.000 0.000 0.205 326 D C 1.607 177.921 176.300 0.023 0.000 0.964 326 D CA 1.851 55.868 54.000 0.029 0.000 0.847 326 D CB -0.249 40.571 40.800 0.034 0.000 0.988 326 D HN 0.359 nan 8.370 nan 0.000 0.480 327 T N -1.413 113.160 114.554 0.032 0.000 3.169 327 T HA 0.400 4.750 4.350 -0.000 0.000 0.250 327 T C 0.972 175.681 174.700 0.015 0.000 1.111 327 T CA 0.394 62.513 62.100 0.031 0.000 1.010 327 T CB -0.235 68.668 68.868 0.059 0.000 0.984 327 T HN 0.214 nan 8.240 nan 0.000 0.537 328 A N 1.195 124.012 122.820 -0.005 0.000 2.154 328 A HA -0.026 4.294 4.320 -0.000 0.000 0.274 328 A C 0.876 178.434 177.584 -0.044 0.000 1.373 328 A CA 0.483 52.500 52.037 -0.032 0.000 0.751 328 A CB -2.450 16.534 19.000 -0.026 0.000 1.149 328 A HN 1.138 nan 8.150 nan 0.000 0.337 329 L N -1.175 120.002 121.223 -0.077 0.000 3.678 329 L HA -0.249 4.091 4.340 -0.000 0.000 0.425 329 L C 1.003 177.960 176.870 0.144 0.000 1.240 329 L CA 1.715 56.522 54.840 -0.055 0.000 0.876 329 L CB -2.048 39.915 42.059 -0.160 0.000 1.766 329 L HN 1.396 nan 8.230 nan 0.000 0.917 330 L N -1.815 119.490 121.223 0.137 0.000 3.634 330 L HA -0.332 4.007 4.340 -0.000 0.000 0.423 330 L C 1.370 178.252 176.870 0.020 0.000 1.253 330 L CA 0.969 55.864 54.840 0.093 0.000 0.885 330 L CB -1.965 40.162 42.059 0.115 0.000 1.789 330 L HN 0.745 nan 8.230 nan 0.000 0.904 331 T N -4.742 109.810 114.554 -0.004 0.000 3.056 331 T HA 0.335 4.685 4.350 -0.000 0.000 0.243 331 T C 0.715 175.399 174.700 -0.026 0.000 0.995 331 T CA -0.071 62.006 62.100 -0.037 0.000 1.091 331 T CB 0.262 69.090 68.868 -0.066 0.000 0.990 331 T HN 0.224 nan 8.240 nan 0.000 0.464 332 I N 3.361 123.923 120.570 -0.015 0.000 2.294 332 I HA 0.479 4.648 4.170 -0.000 0.000 0.295 332 I C -0.753 175.363 176.117 -0.001 0.000 1.098 332 I CA -0.476 60.818 61.300 -0.010 0.000 1.277 332 I CB 0.610 38.606 38.000 -0.007 0.000 1.434 332 I HN 0.113 nan 8.210 nan 0.000 0.498 333 V N 0.000 119.911 119.914 -0.004 0.000 2.409 333 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 333 V CA 0.000 62.300 62.300 -0.000 0.000 1.235 333 V CB 0.000 31.825 31.823 0.003 0.000 1.184 333 V HN 0.000 nan 8.190 nan 0.000 0.556