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 1j96_1_A DATA FIRST_RESID 1 DATA SEQUENCE DDSKYQCVKL NDGHFMPVLG FGTYAPAEVP KSKALEAVKL AIEAGFHHID DATA SEQUENCE SAHVYNNEEQ VGLAIRSKIA DGSVKREDIF YTSKLWSNSH RPELVRPALE DATA SEQUENCE RSLKNLQLDY VDLYLIHFPV SVKPGEEVIP KDENGKILFD TVDLCATWEA DATA SEQUENCE MEKCKDAGLA KSIGVSNFNH RLLEMILNKP GLKYKPVCNQ VECHPYFNQR DATA SEQUENCE KLLDFCKSKD IVLVAYSALG SHREEPWVDP NSPVLLEDPV LCALAKKHKR DATA SEQUENCE TPALIALRYQ LQRGVVVLAK SYNEQRIRQN VQVFEFQLTS EEMKAIDGLN DATA SEQUENCE RNVRYLTLDI FAGPPNYPFS DEY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.316 176.300 0.027 0.000 2.045 1 D CA 0.000 54.006 54.000 0.010 0.000 0.868 1 D CB 0.000 40.793 40.800 -0.011 0.000 0.688 2 D N 0.988 121.420 120.400 0.052 0.000 2.339 2 D HA -0.028 4.613 4.640 0.002 0.000 0.217 2 D C 1.608 177.991 176.300 0.139 0.000 1.050 2 D CA 0.401 54.463 54.000 0.105 0.000 0.856 2 D CB 0.398 41.265 40.800 0.113 0.000 0.922 2 D HN 0.365 nan 8.370 nan 0.000 0.518 3 S N -0.259 115.487 115.700 0.077 0.000 2.562 3 S HA 0.054 4.525 4.470 0.002 0.000 0.221 3 S C 0.803 175.398 174.600 -0.008 0.000 0.975 3 S CA -0.066 58.181 58.200 0.078 0.000 0.918 3 S CB 0.225 63.444 63.200 0.033 0.000 0.772 3 S HN 0.017 nan 8.310 nan 0.000 0.531 4 K N 0.868 121.232 120.400 -0.061 0.000 2.203 4 K HA 0.617 4.938 4.320 0.002 0.000 0.251 4 K C -1.403 175.093 176.600 -0.174 0.000 0.944 4 K CA -0.914 55.222 56.287 -0.252 0.000 0.829 4 K CB 1.572 33.942 32.500 -0.217 0.000 1.125 4 K HN 0.438 nan 8.250 nan 0.000 0.430 5 Y N -2.142 117.991 120.300 -0.277 0.000 2.592 5 Y HA 0.232 4.783 4.550 0.002 0.000 0.334 5 Y C -1.099 174.623 175.900 -0.296 0.000 1.136 5 Y CA -1.445 56.453 58.100 -0.336 0.000 1.042 5 Y CB 0.776 39.006 38.460 -0.383 0.000 1.325 5 Y HN 0.362 nan 8.280 nan 0.000 0.457 6 Q N 2.131 121.798 119.800 -0.223 0.000 2.297 6 Q HA 0.493 4.834 4.340 0.002 0.000 0.267 6 Q C -0.403 175.626 176.000 0.049 0.000 1.006 6 Q CA -0.084 55.640 55.803 -0.132 0.000 0.896 6 Q CB 0.779 29.428 28.738 -0.149 0.000 1.186 6 Q HN 0.863 nan 8.270 nan 0.000 0.392 7 C N -0.551 118.778 119.300 0.048 0.000 3.259 7 C HA 0.908 5.370 4.460 0.002 0.000 0.328 7 C C -0.491 174.589 174.990 0.150 0.000 1.425 7 C CA -1.016 58.081 59.018 0.133 0.000 1.465 7 C CB 1.062 28.903 27.740 0.168 0.000 1.890 7 C HN 0.652 nan 8.230 nan 0.000 0.450 8 V N 0.909 120.914 119.914 0.152 0.000 2.709 8 V HA 0.563 4.685 4.120 0.002 0.000 0.308 8 V C -0.498 175.588 176.094 -0.013 0.000 1.062 8 V CA -0.352 61.999 62.300 0.085 0.000 0.901 8 V CB 1.763 33.600 31.823 0.024 0.000 1.003 8 V HN 1.040 nan 8.190 nan 0.000 0.425 9 K N 6.085 126.379 120.400 -0.177 0.000 2.349 9 K HA 0.459 4.781 4.320 0.002 0.000 0.288 9 K C -0.512 175.892 176.600 -0.328 0.000 1.058 9 K CA -0.386 55.523 56.287 -0.628 0.000 0.953 9 K CB 0.498 32.622 32.500 -0.626 0.000 0.997 9 K HN 0.705 nan 8.250 nan 0.000 0.477 10 L N 3.160 124.208 121.223 -0.293 0.000 2.475 10 L HA 0.087 4.428 4.340 0.002 0.000 0.253 10 L C 1.512 178.310 176.870 -0.119 0.000 1.198 10 L CA -0.579 54.187 54.840 -0.125 0.000 0.814 10 L CB 0.389 42.437 42.059 -0.018 0.000 1.134 10 L HN 0.780 nan 8.230 nan 0.000 0.478 11 N N -0.267 118.403 118.700 -0.051 0.000 2.571 11 N HA -0.162 4.579 4.740 0.002 0.000 0.189 11 N C 0.490 175.991 175.510 -0.015 0.000 1.154 11 N CA 0.735 53.765 53.050 -0.034 0.000 0.907 11 N CB -0.376 38.106 38.487 -0.008 0.000 0.977 11 N HN 0.663 nan 8.380 nan 0.000 0.449 12 D N -2.596 117.790 120.400 -0.024 0.000 2.398 12 D HA 0.216 4.858 4.640 0.002 0.000 0.210 12 D C 1.229 177.434 176.300 -0.159 0.000 1.094 12 D CA 0.155 54.132 54.000 -0.038 0.000 0.839 12 D CB -0.233 40.561 40.800 -0.011 0.000 0.963 12 D HN 0.238 nan 8.370 nan 0.000 0.506 13 G N -0.106 108.577 108.800 -0.197 0.000 2.217 13 G HA2 -0.252 3.710 3.960 0.002 0.000 0.246 13 G HA3 -0.252 3.710 3.960 0.002 0.000 0.246 13 G C 0.210 174.902 174.900 -0.347 0.000 0.990 13 G CA -0.031 44.901 45.100 -0.281 0.000 0.627 13 G HN 0.505 nan 8.290 nan 0.000 0.522 14 H N -0.587 118.414 119.070 -0.116 0.000 2.546 14 H HA 0.595 5.152 4.556 0.002 0.000 0.365 14 H C -0.239 175.009 175.328 -0.134 0.000 1.220 14 H CA -0.005 56.045 56.048 0.003 0.000 1.386 14 H CB 0.552 30.374 29.762 0.100 0.000 1.510 14 H HN 0.104 nan 8.280 nan 0.000 0.591 15 F N 1.052 121.154 119.950 0.253 0.000 2.458 15 F HA 0.282 4.811 4.527 0.002 0.000 0.336 15 F C 0.573 176.411 175.800 0.062 0.000 1.114 15 F CA -0.550 57.523 58.000 0.122 0.000 0.987 15 F CB 1.304 40.346 39.000 0.071 0.000 1.130 15 F HN 0.202 nan 8.300 nan 0.000 0.458 16 M N 6.210 125.802 119.600 -0.014 0.000 2.227 16 M HA 0.506 4.988 4.480 0.002 0.000 0.335 16 M C -2.766 173.429 176.300 -0.174 0.000 1.053 16 M CA -1.997 52.983 55.300 -0.534 0.000 0.973 16 M CB 1.792 34.025 32.600 -0.613 0.000 1.623 16 M HN 0.189 nan 8.290 nan 0.000 0.434 17 P HA -0.023 nan 4.420 nan 0.000 0.268 17 P C 0.672 178.122 177.300 0.250 0.000 1.205 17 P CA -0.300 62.925 63.100 0.209 0.000 0.771 17 P CB 0.505 32.380 31.700 0.290 0.000 0.858 18 V N 1.309 121.376 119.914 0.255 0.000 3.306 18 V HA 0.064 4.186 4.120 0.002 0.000 0.264 18 V C 0.583 176.814 176.094 0.227 0.000 1.149 18 V CA 0.901 63.338 62.300 0.229 0.000 1.143 18 V CB -0.757 31.191 31.823 0.207 0.000 0.767 18 V HN 0.277 nan 8.190 nan 0.000 0.476 19 L N 2.190 123.585 121.223 0.286 0.000 2.298 19 L HA 0.924 5.265 4.340 0.002 0.000 0.284 19 L C 0.164 177.161 176.870 0.211 0.000 1.013 19 L CA -0.054 54.900 54.840 0.189 0.000 0.824 19 L CB 0.860 42.993 42.059 0.123 0.000 1.221 19 L HN 0.191 nan 8.230 nan 0.000 0.418 20 G N 3.316 112.154 108.800 0.063 0.000 2.453 20 G HA2 0.436 4.398 3.960 0.002 0.000 0.323 20 G HA3 0.436 4.398 3.960 0.002 0.000 0.323 20 G C -1.631 173.424 174.900 0.259 0.000 1.198 20 G CA -0.521 44.509 45.100 -0.116 0.000 0.959 20 G HN 0.465 nan 8.290 nan 0.000 0.482 21 F N 2.205 122.195 119.950 0.068 0.000 2.391 21 F HA 0.598 5.126 4.527 0.002 0.000 0.359 21 F C 0.707 176.473 175.800 -0.057 0.000 1.122 21 F CA -0.990 56.878 58.000 -0.221 0.000 1.120 21 F CB 1.035 39.716 39.000 -0.532 0.000 1.142 21 F HN 0.520 nan 8.300 nan 0.000 0.483 22 G N 3.037 111.456 108.800 -0.635 0.000 2.390 22 G HA2 0.374 4.335 3.960 0.002 0.000 0.270 22 G HA3 0.374 4.335 3.960 0.002 0.000 0.270 22 G C 0.492 174.990 174.900 -0.670 0.000 1.211 22 G CA 0.064 44.898 45.100 -0.443 0.000 0.842 22 G HN 0.826 nan 8.290 nan 0.000 0.519 23 T N -0.734 113.684 114.554 -0.227 0.000 3.040 23 T HA 0.135 4.486 4.350 0.002 0.000 0.266 23 T C 0.387 175.066 174.700 -0.035 0.000 1.005 23 T CA -0.357 61.723 62.100 -0.033 0.000 0.906 23 T CB -0.237 68.751 68.868 0.201 0.000 1.082 23 T HN 0.390 nan 8.240 nan 0.000 0.531 24 Y N 2.710 122.772 120.300 -0.396 0.000 2.425 24 Y HA 0.535 5.086 4.550 0.002 0.000 0.331 24 Y C -0.091 175.512 175.900 -0.494 0.000 1.157 24 Y CA -0.828 56.900 58.100 -0.620 0.000 1.372 24 Y CB 0.295 38.115 38.460 -1.067 0.000 1.253 24 Y HN 0.412 nan 8.280 nan 0.000 0.536 25 A N 7.069 129.021 122.820 -1.447 0.000 2.549 25 A HA 0.665 4.986 4.320 0.002 0.000 0.297 25 A C -2.928 173.879 177.584 -1.296 0.000 1.061 25 A CA -2.009 49.297 52.037 -1.218 0.000 0.690 25 A CB 1.059 19.527 19.000 -0.887 0.000 1.287 25 A HN 0.582 nan 8.150 nan 0.000 0.402 26 P HA 0.188 nan 4.420 nan 0.000 0.267 26 P C 1.025 178.154 177.300 -0.285 0.000 1.201 26 P CA 0.730 63.584 63.100 -0.411 0.000 0.775 26 P CB 0.638 32.218 31.700 -0.201 0.000 0.854 27 A N 2.682 125.417 122.820 -0.140 0.000 2.024 27 A HA -0.213 4.109 4.320 0.002 0.000 0.220 27 A C 1.790 179.335 177.584 -0.065 0.000 1.164 27 A CA 1.374 53.362 52.037 -0.083 0.000 0.643 27 A CB -0.867 18.120 19.000 -0.022 0.000 0.806 27 A HN 0.556 nan 8.150 nan 0.000 0.451 28 E N 0.120 120.283 120.200 -0.062 0.000 2.160 28 E HA -0.080 4.272 4.350 0.002 0.000 0.195 28 E C 0.398 176.972 176.600 -0.044 0.000 0.991 28 E CA 0.581 56.954 56.400 -0.045 0.000 0.810 28 E CB -0.604 29.068 29.700 -0.046 0.000 0.742 28 E HN 0.377 nan 8.360 nan 0.000 0.466 29 V N 4.320 124.194 119.914 -0.068 0.000 2.470 29 V HA 0.068 4.189 4.120 0.002 0.000 0.276 29 V C -2.064 174.025 176.094 -0.008 0.000 1.040 29 V CA -1.305 60.974 62.300 -0.036 0.000 1.008 29 V CB 0.396 32.181 31.823 -0.064 0.000 0.990 29 V HN 0.002 nan 8.190 nan 0.000 0.477 30 P HA 0.100 nan 4.420 nan 0.000 0.267 30 P C 0.647 177.955 177.300 0.012 0.000 1.200 30 P CA -0.257 62.844 63.100 0.003 0.000 0.772 30 P CB 0.533 32.233 31.700 -0.000 0.000 0.855 31 K N 1.171 121.571 120.400 -0.001 0.000 2.283 31 K HA -0.082 4.240 4.320 0.002 0.000 0.202 31 K C 1.795 178.378 176.600 -0.028 0.000 1.048 31 K CA 1.424 57.708 56.287 -0.005 0.000 0.948 31 K CB -0.882 31.613 32.500 -0.008 0.000 0.742 31 K HN 0.591 nan 8.250 nan 0.000 0.458 32 S N 1.272 116.953 115.700 -0.032 0.000 2.400 32 S HA -0.113 4.358 4.470 0.002 0.000 0.232 32 S C 1.749 176.298 174.600 -0.086 0.000 1.025 32 S CA 0.812 58.982 58.200 -0.050 0.000 0.993 32 S CB -0.056 63.123 63.200 -0.036 0.000 0.808 32 S HN 0.135 nan 8.310 nan 0.000 0.478 33 K N 1.948 122.298 120.400 -0.082 0.000 2.097 33 K HA 0.183 4.505 4.320 0.002 0.000 0.205 33 K C 2.492 178.808 176.600 -0.474 0.000 1.050 33 K CA 1.236 57.423 56.287 -0.167 0.000 0.938 33 K CB -0.985 31.527 32.500 0.020 0.000 0.718 33 K HN 0.523 nan 8.250 nan 0.000 0.442 34 A N 1.555 124.158 122.820 -0.362 0.000 1.898 34 A HA -0.124 4.198 4.320 0.002 0.000 0.216 34 A C 2.211 179.642 177.584 -0.256 0.000 1.181 34 A CA 1.043 52.828 52.037 -0.422 0.000 0.620 34 A CB -0.510 18.458 19.000 -0.054 0.000 0.819 34 A HN 0.217 nan 8.150 nan 0.000 0.442 35 L N 0.308 121.435 121.223 -0.161 0.000 1.989 35 L HA -0.179 4.162 4.340 0.002 0.000 0.211 35 L C 2.310 179.094 176.870 -0.143 0.000 1.071 35 L CA 2.976 57.746 54.840 -0.116 0.000 0.749 35 L CB -0.764 41.244 42.059 -0.085 0.000 0.890 35 L HN 0.548 nan 8.230 nan 0.000 0.431 36 E N -0.184 119.916 120.200 -0.166 0.000 2.077 36 E HA -0.175 4.176 4.350 0.002 0.000 0.193 36 E C 2.045 178.528 176.600 -0.195 0.000 0.989 36 E CA 1.554 57.861 56.400 -0.155 0.000 0.800 36 E CB -0.411 29.205 29.700 -0.139 0.000 0.746 36 E HN 0.551 nan 8.360 nan 0.000 0.452 37 A N 0.323 122.970 122.820 -0.288 0.000 1.902 37 A HA -0.139 4.182 4.320 0.002 0.000 0.217 37 A C 2.505 179.903 177.584 -0.310 0.000 1.181 37 A CA 1.703 53.579 52.037 -0.269 0.000 0.623 37 A CB -0.838 17.902 19.000 -0.432 0.000 0.818 37 A HN 0.222 nan 8.150 nan 0.000 0.443 38 V N 0.121 119.904 119.914 -0.217 0.000 2.407 38 V HA -0.276 3.846 4.120 0.002 0.000 0.248 38 V C 2.427 178.351 176.094 -0.284 0.000 1.055 38 V CA 2.336 64.481 62.300 -0.258 0.000 1.049 38 V CB -0.709 31.091 31.823 -0.037 0.000 0.662 38 V HN 0.548 nan 8.190 nan 0.000 0.455 39 K N -0.089 120.193 120.400 -0.197 0.000 2.057 39 K HA -0.132 4.189 4.320 0.002 0.000 0.207 39 K C 2.103 178.599 176.600 -0.174 0.000 1.049 39 K CA 1.423 57.616 56.287 -0.156 0.000 0.931 39 K CB -0.343 32.088 32.500 -0.115 0.000 0.714 39 K HN 0.352 nan 8.250 nan 0.000 0.440 40 L N 0.440 121.545 121.223 -0.197 0.000 2.083 40 L HA -0.186 4.155 4.340 0.002 0.000 0.209 40 L C 2.587 179.329 176.870 -0.213 0.000 1.083 40 L CA 1.078 55.819 54.840 -0.166 0.000 0.752 40 L CB -0.570 41.408 42.059 -0.135 0.000 0.899 40 L HN 0.222 nan 8.230 nan 0.000 0.433 41 A N 0.372 122.917 122.820 -0.458 0.000 1.877 41 A HA -0.176 4.145 4.320 0.002 0.000 0.216 41 A C 2.218 179.699 177.584 -0.172 0.000 1.186 41 A CA 1.521 53.222 52.037 -0.559 0.000 0.620 41 A CB -0.646 17.334 19.000 -1.701 0.000 0.822 41 A HN 0.338 nan 8.150 nan 0.000 0.443 42 I N -0.858 119.580 120.570 -0.219 0.000 2.226 42 I HA -0.252 3.919 4.170 0.002 0.000 0.245 42 I C 2.534 178.583 176.117 -0.113 0.000 1.100 42 I CA 1.795 63.006 61.300 -0.148 0.000 1.374 42 I CB -0.312 37.606 38.000 -0.137 0.000 1.057 42 I HN 0.385 nan 8.210 nan 0.000 0.413 43 E N 1.117 121.264 120.200 -0.089 0.000 2.085 43 E HA -0.223 4.128 4.350 0.002 0.000 0.194 43 E C 2.121 178.708 176.600 -0.022 0.000 0.994 43 E CA 1.613 57.981 56.400 -0.053 0.000 0.801 43 E CB -0.124 29.548 29.700 -0.047 0.000 0.743 43 E HN 0.468 nan 8.360 nan 0.000 0.453 44 A N -1.095 121.730 122.820 0.009 0.000 2.119 44 A HA 0.207 4.528 4.320 0.002 0.000 0.217 44 A C 1.796 179.401 177.584 0.035 0.000 1.153 44 A CA 1.298 53.368 52.037 0.056 0.000 0.692 44 A CB -0.282 18.801 19.000 0.138 0.000 0.799 44 A HN 0.474 nan 8.150 nan 0.000 0.458 45 G N -2.825 105.969 108.800 -0.011 0.000 2.205 45 G HA2 -0.129 3.832 3.960 0.002 0.000 0.180 45 G HA3 -0.129 3.832 3.960 0.002 0.000 0.180 45 G C -0.047 174.767 174.900 -0.144 0.000 1.004 45 G CA -0.320 44.734 45.100 -0.076 0.000 0.670 45 G HN 0.238 nan 8.290 nan 0.000 0.496 46 F N 1.580 121.439 119.950 -0.151 0.000 2.495 46 F HA 0.481 5.009 4.527 0.002 0.000 0.365 46 F C 1.630 177.258 175.800 -0.287 0.000 1.090 46 F CA 0.229 58.181 58.000 -0.079 0.000 1.235 46 F CB 0.707 39.692 39.000 -0.024 0.000 1.119 46 F HN 0.091 nan 8.300 nan 0.000 0.562 47 H N 0.951 120.085 119.070 0.108 0.000 2.893 47 H HA 0.072 4.629 4.556 0.002 0.000 0.270 47 H C -0.415 175.049 175.328 0.227 0.000 1.095 47 H CA 0.116 56.145 56.048 -0.033 0.000 1.186 47 H CB 0.431 29.837 29.762 -0.594 0.000 1.562 47 H HN 0.607 nan 8.280 nan 0.000 0.536 48 H N 0.265 119.534 119.070 0.333 0.000 2.547 48 H HA 0.479 5.036 4.556 0.002 0.000 0.342 48 H C -1.053 174.515 175.328 0.400 0.000 1.048 48 H CA -0.563 55.717 56.048 0.387 0.000 1.204 48 H CB 1.071 31.006 29.762 0.288 0.000 1.493 48 H HN -0.011 nan 8.280 nan 0.000 0.511 49 I N 4.507 125.473 120.570 0.661 0.000 2.466 49 I HA 0.133 4.304 4.170 0.002 0.000 0.289 49 I C -0.995 175.367 176.117 0.407 0.000 1.026 49 I CA -0.589 61.016 61.300 0.509 0.000 1.078 49 I CB 2.069 40.368 38.000 0.499 0.000 1.249 49 I HN 0.656 nan 8.210 nan 0.000 0.429 50 D N 4.321 124.893 120.400 0.286 0.000 2.308 50 D HA 0.605 5.246 4.640 0.002 0.000 0.242 50 D C -0.702 175.722 176.300 0.205 0.000 1.059 50 D CA 0.022 54.130 54.000 0.179 0.000 0.830 50 D CB 1.520 42.423 40.800 0.172 0.000 1.161 50 D HN 0.451 nan 8.370 nan 0.000 0.494 51 S N 2.116 117.878 115.700 0.102 0.000 2.998 51 S HA 0.966 5.437 4.470 0.002 0.000 0.321 51 S C -1.770 172.731 174.600 -0.165 0.000 1.171 51 S CA -0.094 58.241 58.200 0.224 0.000 0.882 51 S CB 1.067 64.502 63.200 0.391 0.000 1.301 51 S HN 0.811 nan 8.310 nan 0.000 0.629 52 A N -0.177 122.440 122.820 -0.339 0.000 2.583 52 A HA 0.540 4.862 4.320 0.002 0.000 0.292 52 A C -0.192 177.279 177.584 -0.189 0.000 1.045 52 A CA -0.007 51.758 52.037 -0.454 0.000 0.672 52 A CB 0.004 18.334 19.000 -1.116 0.000 1.283 52 A HN 1.056 nan 8.150 nan 0.000 0.419 53 H N 1.002 120.046 119.070 -0.043 0.000 2.319 53 H HA -0.146 4.411 4.556 0.002 0.000 0.299 53 H C 1.710 177.002 175.328 -0.061 0.000 1.092 53 H CA 3.692 59.754 56.048 0.023 0.000 1.302 53 H CB 0.129 29.963 29.762 0.119 0.000 1.373 53 H HN 0.785 nan 8.280 nan 0.000 0.497 54 V N -1.220 118.554 119.914 -0.234 0.000 3.241 54 V HA -0.147 3.974 4.120 0.002 0.000 0.269 54 V C 1.438 177.457 176.094 -0.125 0.000 1.151 54 V CA 1.085 63.150 62.300 -0.392 0.000 1.158 54 V CB -1.252 30.096 31.823 -0.792 0.000 0.764 54 V HN 0.325 nan 8.190 nan 0.000 0.508 55 Y N 0.873 121.119 120.300 -0.092 0.000 2.561 55 Y HA 0.211 4.762 4.550 0.002 0.000 0.291 55 Y C 1.649 177.536 175.900 -0.022 0.000 1.141 55 Y CA -0.079 58.048 58.100 0.046 0.000 1.303 55 Y CB -1.295 37.256 38.460 0.152 0.000 1.015 55 Y HN 0.582 nan 8.280 nan 0.000 0.547 56 N N 1.369 120.077 118.700 0.014 0.000 2.727 56 N HA -0.266 4.476 4.740 0.002 0.000 0.249 56 N C -0.070 175.452 175.510 0.020 0.000 1.048 56 N CA 1.039 54.064 53.050 -0.042 0.000 0.714 56 N CB -1.633 36.827 38.487 -0.044 0.000 0.959 56 N HN 0.793 nan 8.380 nan 0.000 0.544 57 N N -2.482 116.260 118.700 0.069 0.000 2.081 57 N HA 0.096 4.838 4.740 0.002 0.000 0.230 57 N C 0.547 176.104 175.510 0.079 0.000 1.351 57 N CA -0.472 52.626 53.050 0.080 0.000 0.840 57 N CB 0.245 38.809 38.487 0.128 0.000 1.189 57 N HN 0.211 nan 8.380 nan 0.000 0.503 58 E N 1.626 121.870 120.200 0.074 0.000 2.153 58 E HA -0.210 4.141 4.350 0.002 0.000 0.194 58 E C 1.506 178.109 176.600 0.005 0.000 0.988 58 E CA 0.979 57.419 56.400 0.067 0.000 0.811 58 E CB 0.096 29.857 29.700 0.101 0.000 0.746 58 E HN 0.475 nan 8.360 nan 0.000 0.466 59 E N 0.770 120.973 120.200 0.004 0.000 2.058 59 E HA -0.278 4.074 4.350 0.002 0.000 0.194 59 E C 1.935 178.519 176.600 -0.028 0.000 0.997 59 E CA 1.327 57.717 56.400 -0.017 0.000 0.801 59 E CB 0.163 29.858 29.700 -0.009 0.000 0.746 59 E HN 0.127 nan 8.360 nan 0.000 0.450 60 Q N -0.070 119.721 119.800 -0.015 0.000 2.079 60 Q HA -0.083 4.259 4.340 0.002 0.000 0.200 60 Q C 2.218 178.201 176.000 -0.029 0.000 0.974 60 Q CA 1.324 57.112 55.803 -0.024 0.000 0.840 60 Q CB -0.112 28.616 28.738 -0.018 0.000 0.898 60 Q HN 0.175 nan 8.270 nan 0.000 0.430 61 V N 0.150 120.062 119.914 -0.003 0.000 2.343 61 V HA -0.198 3.923 4.120 0.002 0.000 0.247 61 V C 2.109 178.147 176.094 -0.093 0.000 1.051 61 V CA 1.966 64.267 62.300 0.002 0.000 1.036 61 V CB -1.272 30.611 31.823 0.101 0.000 0.654 61 V HN 0.537 nan 8.190 nan 0.000 0.451 62 G N -0.269 108.445 108.800 -0.143 0.000 2.418 62 G HA2 -0.240 3.722 3.960 0.002 0.000 0.217 62 G HA3 -0.240 3.722 3.960 0.002 0.000 0.217 62 G C 1.571 176.393 174.900 -0.130 0.000 1.158 62 G CA 1.038 46.020 45.100 -0.196 0.000 0.771 62 G HN 0.421 nan 8.290 nan 0.000 0.545 63 L N 1.349 122.518 121.223 -0.090 0.000 2.046 63 L HA 0.152 4.493 4.340 0.002 0.000 0.208 63 L C 3.082 179.908 176.870 -0.072 0.000 1.077 63 L CA 1.978 56.774 54.840 -0.073 0.000 0.747 63 L CB -0.724 41.301 42.059 -0.057 0.000 0.896 63 L HN 0.244 nan 8.230 nan 0.000 0.432 64 A N -0.266 122.510 122.820 -0.073 0.000 1.877 64 A HA -0.206 4.115 4.320 0.002 0.000 0.216 64 A C 2.274 179.814 177.584 -0.074 0.000 1.186 64 A CA 2.157 54.150 52.037 -0.073 0.000 0.620 64 A CB -0.870 18.086 19.000 -0.073 0.000 0.822 64 A HN 0.475 nan 8.150 nan 0.000 0.443 65 I N -0.899 119.622 120.570 -0.082 0.000 2.163 65 I HA -0.299 3.872 4.170 0.002 0.000 0.243 65 I C 2.806 178.877 176.117 -0.077 0.000 1.085 65 I CA 1.635 62.887 61.300 -0.080 0.000 1.347 65 I CB -0.367 37.565 38.000 -0.114 0.000 1.044 65 I HN 0.292 nan 8.210 nan 0.000 0.408 66 R N -0.060 120.387 120.500 -0.088 0.000 2.096 66 R HA -0.151 4.190 4.340 0.002 0.000 0.235 66 R C 2.544 178.811 176.300 -0.055 0.000 1.127 66 R CA 1.581 57.637 56.100 -0.073 0.000 0.968 66 R CB -0.423 29.830 30.300 -0.078 0.000 0.861 66 R HN 0.280 nan 8.270 nan 0.000 0.440 67 S N 0.580 116.247 115.700 -0.055 0.000 2.383 67 S HA -0.087 4.384 4.470 0.002 0.000 0.227 67 S C 1.645 176.219 174.600 -0.042 0.000 1.026 67 S CA 1.131 59.303 58.200 -0.047 0.000 0.981 67 S CB 0.105 63.275 63.200 -0.050 0.000 0.818 67 S HN 0.105 nan 8.310 nan 0.000 0.472 68 K N 0.915 121.287 120.400 -0.047 0.000 2.296 68 K HA 0.203 4.524 4.320 0.002 0.000 0.200 68 K C 1.831 178.414 176.600 -0.028 0.000 1.048 68 K CA 0.528 56.790 56.287 -0.041 0.000 0.966 68 K CB -0.424 32.044 32.500 -0.053 0.000 0.754 68 K HN 0.497 nan 8.250 nan 0.000 0.466 69 I N 0.575 121.129 120.570 -0.027 0.000 2.333 69 I HA -0.143 4.028 4.170 0.002 0.000 0.246 69 I C 2.238 178.347 176.117 -0.013 0.000 1.106 69 I CA 0.827 62.118 61.300 -0.015 0.000 1.411 69 I CB -0.283 37.705 38.000 -0.020 0.000 1.082 69 I HN -0.030 nan 8.210 nan 0.000 0.420 70 A N 1.013 123.821 122.820 -0.021 0.000 2.067 70 A HA -0.208 4.113 4.320 0.002 0.000 0.219 70 A C 1.690 179.265 177.584 -0.015 0.000 1.158 70 A CA 1.872 53.898 52.037 -0.018 0.000 0.661 70 A CB -0.547 18.439 19.000 -0.023 0.000 0.801 70 A HN 0.588 nan 8.150 nan 0.000 0.452 71 D N -2.277 118.113 120.400 -0.017 0.000 2.328 71 D HA 0.277 4.918 4.640 0.002 0.000 0.221 71 D C 1.102 177.397 176.300 -0.008 0.000 1.072 71 D CA 0.747 54.738 54.000 -0.014 0.000 0.850 71 D CB -0.549 40.240 40.800 -0.019 0.000 0.922 71 D HN 0.680 nan 8.370 nan 0.000 0.516 72 G N -0.210 108.587 108.800 -0.004 0.000 2.159 72 G HA2 -0.351 3.610 3.960 0.002 0.000 0.256 72 G HA3 -0.351 3.610 3.960 0.002 0.000 0.256 72 G C 1.241 176.145 174.900 0.007 0.000 0.977 72 G CA 0.522 45.625 45.100 0.004 0.000 0.652 72 G HN 0.343 nan 8.290 nan 0.000 0.531 73 S N -1.601 114.099 115.700 -0.000 0.000 2.406 73 S HA 0.358 4.829 4.470 0.002 0.000 0.228 73 S C 0.885 175.493 174.600 0.013 0.000 1.020 73 S CA 1.226 59.425 58.200 -0.001 0.000 0.965 73 S CB 0.517 63.705 63.200 -0.020 0.000 0.798 73 S HN 1.292 nan 8.310 nan 0.000 0.488 74 V N 0.630 120.554 119.914 0.018 0.000 3.178 74 V HA 0.398 4.520 4.120 0.002 0.000 0.302 74 V C -1.782 174.344 176.094 0.053 0.000 1.262 74 V CA -1.075 61.253 62.300 0.047 0.000 1.030 74 V CB 2.306 34.142 31.823 0.022 0.000 1.074 74 V HN 0.026 nan 8.190 nan 0.000 0.438 75 K N 1.983 122.434 120.400 0.086 0.000 2.095 75 K HA 0.449 4.771 4.320 0.002 0.000 0.252 75 K C 0.541 177.195 176.600 0.089 0.000 0.977 75 K CA -0.785 55.548 56.287 0.078 0.000 0.900 75 K CB 1.727 34.279 32.500 0.086 0.000 1.060 75 K HN 0.606 nan 8.250 nan 0.000 0.449 76 R N 2.127 122.669 120.500 0.070 0.000 2.105 76 R HA -0.171 4.170 4.340 0.002 0.000 0.239 76 R C 1.705 178.085 176.300 0.134 0.000 1.135 76 R CA 2.089 58.228 56.100 0.066 0.000 0.967 76 R CB -0.176 30.144 30.300 0.032 0.000 0.861 76 R HN 0.773 nan 8.270 nan 0.000 0.442 77 E N -0.879 119.415 120.200 0.157 0.000 2.409 77 E HA -0.151 4.200 4.350 0.002 0.000 0.198 77 E C -0.009 176.731 176.600 0.234 0.000 1.024 77 E CA 1.126 57.642 56.400 0.192 0.000 0.861 77 E CB -0.005 29.786 29.700 0.151 0.000 0.788 77 E HN 0.342 nan 8.360 nan 0.000 0.521 78 D N 0.703 121.248 120.400 0.241 0.000 2.424 78 D HA 0.204 4.845 4.640 0.002 0.000 0.220 78 D C -0.113 176.378 176.300 0.319 0.000 1.150 78 D CA -0.068 54.128 54.000 0.327 0.000 0.831 78 D CB 0.594 41.598 40.800 0.340 0.000 0.981 78 D HN 0.150 nan 8.370 nan 0.000 0.500 79 I N 0.976 121.698 120.570 0.253 0.000 2.433 79 I HA 0.272 4.443 4.170 0.002 0.000 0.292 79 I C -0.703 175.590 176.117 0.295 0.000 1.001 79 I CA -0.863 60.580 61.300 0.239 0.000 1.119 79 I CB 1.564 39.650 38.000 0.143 0.000 1.289 79 I HN -0.196 nan 8.210 nan 0.000 0.438 80 F N 8.401 128.464 119.950 0.189 0.000 2.325 80 F HA 0.365 4.894 4.527 0.002 0.000 0.369 80 F C -0.956 174.939 175.800 0.159 0.000 1.095 80 F CA -0.678 57.401 58.000 0.132 0.000 1.082 80 F CB 0.630 39.650 39.000 0.034 0.000 1.289 80 F HN 0.362 nan 8.300 nan 0.000 0.462 81 Y N 4.859 125.103 120.300 -0.095 0.000 2.341 81 Y HA 0.545 5.096 4.550 0.002 0.000 0.337 81 Y C -0.579 175.285 175.900 -0.061 0.000 1.014 81 Y CA -0.553 57.552 58.100 0.009 0.000 1.111 81 Y CB 1.279 39.720 38.460 -0.031 0.000 1.194 81 Y HN 0.492 nan 8.280 nan 0.000 0.462 82 T N 5.004 119.056 114.554 -0.837 0.000 2.797 82 T HA 0.459 4.810 4.350 0.002 0.000 0.279 82 T C -0.773 173.476 174.700 -0.752 0.000 0.991 82 T CA -0.606 61.168 62.100 -0.543 0.000 0.979 82 T CB 1.302 70.123 68.868 -0.078 0.000 0.943 82 T HN 0.611 nan 8.240 nan 0.000 0.444 83 S N 2.130 117.679 115.700 -0.251 0.000 2.715 83 S HA 0.763 5.234 4.470 0.002 0.000 0.307 83 S C -1.404 173.237 174.600 0.069 0.000 1.119 83 S CA -0.868 57.347 58.200 0.025 0.000 0.937 83 S CB 0.888 64.281 63.200 0.323 0.000 1.150 83 S HN 0.619 nan 8.310 nan 0.000 0.521 84 K N 1.277 121.682 120.400 0.009 0.000 2.498 84 K HA 0.419 4.741 4.320 0.002 0.000 0.254 84 K C -1.670 174.887 176.600 -0.072 0.000 0.933 84 K CA -0.810 55.348 56.287 -0.214 0.000 0.806 84 K CB 1.890 34.171 32.500 -0.364 0.000 1.301 84 K HN 0.443 nan 8.250 nan 0.000 0.432 85 L N 3.474 124.503 121.223 -0.323 0.000 2.315 85 L HA 0.223 4.564 4.340 0.002 0.000 0.283 85 L C -0.283 176.736 176.870 0.248 0.000 1.089 85 L CA -0.012 54.806 54.840 -0.037 0.000 0.833 85 L CB 0.163 42.107 42.059 -0.193 0.000 1.170 85 L HN 0.633 nan 8.230 nan 0.000 0.442 86 W N 4.402 125.768 121.300 0.110 0.000 2.129 86 W HA 0.058 4.719 4.660 0.002 0.000 0.349 86 W C 0.729 177.212 176.519 -0.059 0.000 1.279 86 W CA -0.391 56.993 57.345 0.064 0.000 1.306 86 W CB 1.224 30.738 29.460 0.090 0.000 1.140 86 W HN 0.654 nan 8.180 nan 0.000 0.613 87 S N 1.580 116.395 115.700 -1.476 0.000 2.507 87 S HA -0.216 4.255 4.470 0.002 0.000 0.235 87 S C 1.307 175.393 174.600 -0.857 0.000 0.988 87 S CA 1.196 58.531 58.200 -1.442 0.000 0.944 87 S CB -0.288 62.001 63.200 -1.520 0.000 0.762 87 S HN 0.522 nan 8.310 nan 0.000 0.526 88 N N 0.534 118.977 118.700 -0.430 0.000 2.461 88 N HA 0.063 4.804 4.740 0.002 0.000 0.188 88 N C 0.202 175.677 175.510 -0.058 0.000 1.134 88 N CA 0.234 53.215 53.050 -0.115 0.000 0.878 88 N CB -0.048 38.497 38.487 0.098 0.000 0.972 88 N HN 0.085 nan 8.380 nan 0.000 0.456 89 S N -0.698 114.961 115.700 -0.069 0.000 2.843 89 S HA 0.206 4.677 4.470 0.002 0.000 0.249 89 S C 0.460 175.134 174.600 0.123 0.000 1.047 89 S CA -0.606 57.617 58.200 0.039 0.000 1.042 89 S CB -0.237 63.008 63.200 0.075 0.000 0.936 89 S HN 0.438 nan 8.310 nan 0.000 0.531 90 H N 1.365 120.431 119.070 -0.008 0.000 2.462 90 H HA 0.133 4.690 4.556 0.002 0.000 0.292 90 H C 0.798 176.142 175.328 0.026 0.000 1.049 90 H CA 0.268 56.319 56.048 0.006 0.000 1.334 90 H CB 0.279 30.031 29.762 -0.016 0.000 1.404 90 H HN 0.178 nan 8.280 nan 0.000 0.544 91 R N 2.050 122.637 120.500 0.146 0.000 2.585 91 R HA -0.065 4.276 4.340 0.002 0.000 0.275 91 R C -1.565 174.784 176.300 0.083 0.000 1.018 91 R CA -1.013 55.144 56.100 0.094 0.000 1.072 91 R CB 0.209 30.549 30.300 0.067 0.000 0.953 91 R HN 0.261 nan 8.270 nan 0.000 0.419 92 P HA -0.184 nan 4.420 nan 0.000 0.216 92 P C 0.122 177.450 177.300 0.046 0.000 1.150 92 P CA 1.413 64.546 63.100 0.055 0.000 0.843 92 P CB 0.278 32.004 31.700 0.044 0.000 0.787 93 E N -0.484 119.741 120.200 0.042 0.000 2.338 93 E HA -0.033 4.318 4.350 0.002 0.000 0.197 93 E C 1.801 178.424 176.600 0.038 0.000 1.007 93 E CA 0.664 57.085 56.400 0.034 0.000 0.849 93 E CB -0.821 28.897 29.700 0.030 0.000 0.774 93 E HN 0.346 nan 8.360 nan 0.000 0.506 94 L N -0.577 120.677 121.223 0.050 0.000 2.693 94 L HA 0.138 4.480 4.340 0.002 0.000 0.235 94 L C 1.552 178.465 176.870 0.072 0.000 1.127 94 L CA -0.089 54.783 54.840 0.053 0.000 0.914 94 L CB 0.269 42.360 42.059 0.054 0.000 1.193 94 L HN 0.011 nan 8.230 nan 0.000 0.502 95 V N 0.381 120.346 119.914 0.084 0.000 2.270 95 V HA -0.258 3.864 4.120 0.002 0.000 0.245 95 V C 2.662 178.821 176.094 0.109 0.000 1.043 95 V CA 1.949 64.324 62.300 0.125 0.000 1.014 95 V CB -0.487 31.404 31.823 0.113 0.000 0.645 95 V HN 0.469 nan 8.190 nan 0.000 0.447 96 R N 0.381 120.911 120.500 0.051 0.000 2.081 96 R HA -0.144 4.197 4.340 0.002 0.000 0.235 96 R C -0.048 176.251 176.300 -0.003 0.000 1.131 96 R CA 1.882 57.987 56.100 0.007 0.000 0.960 96 R CB -1.313 28.983 30.300 -0.007 0.000 0.856 96 R HN 0.419 nan 8.270 nan 0.000 0.436 97 P HA -0.130 nan 4.420 nan 0.000 0.216 97 P C 0.758 178.058 177.300 0.001 0.000 1.150 97 P CA 2.039 65.142 63.100 0.005 0.000 0.843 97 P CB -0.071 31.637 31.700 0.013 0.000 0.787 98 A N -0.842 121.995 122.820 0.027 0.000 1.898 98 A HA -0.161 4.160 4.320 0.002 0.000 0.216 98 A C 2.107 179.711 177.584 0.034 0.000 1.181 98 A CA 1.343 53.399 52.037 0.030 0.000 0.620 98 A CB -1.597 17.470 19.000 0.110 0.000 0.819 98 A HN 0.151 nan 8.150 nan 0.000 0.442 99 L N 0.263 121.473 121.223 -0.022 0.000 2.056 99 L HA -0.109 4.233 4.340 0.002 0.000 0.207 99 L C 2.096 178.869 176.870 -0.161 0.000 1.078 99 L CA 2.306 56.978 54.840 -0.280 0.000 0.749 99 L CB -0.788 40.933 42.059 -0.563 0.000 0.901 99 L HN 0.519 nan 8.230 nan 0.000 0.433 100 E N -0.697 119.448 120.200 -0.093 0.000 2.110 100 E HA -0.272 4.079 4.350 0.002 0.000 0.193 100 E C 2.274 178.856 176.600 -0.030 0.000 0.988 100 E CA 1.166 57.531 56.400 -0.058 0.000 0.804 100 E CB -0.181 29.497 29.700 -0.038 0.000 0.745 100 E HN 0.452 nan 8.360 nan 0.000 0.458 101 R N 0.670 121.160 120.500 -0.017 0.000 2.075 101 R HA -0.109 4.233 4.340 0.002 0.000 0.232 101 R C 2.377 178.705 176.300 0.047 0.000 1.126 101 R CA 1.603 57.709 56.100 0.011 0.000 0.963 101 R CB -0.068 30.228 30.300 -0.006 0.000 0.858 101 R HN -0.028 nan 8.270 nan 0.000 0.435 102 S N 0.915 116.652 115.700 0.061 0.000 2.359 102 S HA -0.117 4.354 4.470 0.002 0.000 0.224 102 S C 1.858 176.483 174.600 0.041 0.000 1.035 102 S CA 1.365 59.633 58.200 0.113 0.000 1.018 102 S CB -0.220 63.076 63.200 0.160 0.000 0.876 102 S HN 0.286 nan 8.310 nan 0.000 0.448 103 L N 1.141 122.357 121.223 -0.013 0.000 2.083 103 L HA -0.136 4.205 4.340 0.002 0.000 0.209 103 L C 2.542 179.388 176.870 -0.040 0.000 1.083 103 L CA 1.284 56.098 54.840 -0.044 0.000 0.752 103 L CB -0.395 41.627 42.059 -0.062 0.000 0.899 103 L HN 0.274 nan 8.230 nan 0.000 0.433 104 K N 0.483 120.871 120.400 -0.020 0.000 2.097 104 K HA -0.161 4.160 4.320 0.002 0.000 0.205 104 K C 1.756 178.349 176.600 -0.012 0.000 1.050 104 K CA 1.613 57.891 56.287 -0.015 0.000 0.938 104 K CB -0.018 32.480 32.500 -0.003 0.000 0.718 104 K HN 0.393 nan 8.250 nan 0.000 0.442 105 N N 0.235 118.940 118.700 0.008 0.000 2.142 105 N HA -0.123 4.618 4.740 0.002 0.000 0.186 105 N C 1.720 177.214 175.510 -0.028 0.000 1.023 105 N CA 0.954 54.009 53.050 0.009 0.000 0.852 105 N CB 0.000 38.516 38.487 0.048 0.000 0.998 105 N HN 0.092 nan 8.380 nan 0.000 0.424 106 L N 0.472 121.662 121.223 -0.055 0.000 2.217 106 L HA -0.031 4.310 4.340 0.002 0.000 0.211 106 L C 0.412 177.207 176.870 -0.126 0.000 1.107 106 L CA 0.514 55.278 54.840 -0.127 0.000 0.783 106 L CB -0.122 41.814 42.059 -0.205 0.000 0.919 106 L HN 0.179 nan 8.230 nan 0.000 0.442 107 Q N 0.138 119.882 119.800 -0.093 0.000 2.487 107 Q HA -0.174 4.167 4.340 0.002 0.000 0.279 107 Q C -0.634 175.297 176.000 -0.115 0.000 1.228 107 Q CA 0.922 56.673 55.803 -0.086 0.000 0.873 107 Q CB -2.059 26.637 28.738 -0.070 0.000 1.260 107 Q HN 0.444 nan 8.270 nan 0.000 0.471 108 L N -0.584 120.552 121.223 -0.145 0.000 2.322 108 L HA 0.363 4.704 4.340 0.002 0.000 0.269 108 L C 1.324 178.104 176.870 -0.150 0.000 1.012 108 L CA -0.847 53.877 54.840 -0.193 0.000 0.815 108 L CB 0.997 42.882 42.059 -0.290 0.000 1.295 108 L HN -0.157 nan 8.230 nan 0.000 0.438 109 D N 0.026 120.333 120.400 -0.156 0.000 2.249 109 D HA 0.007 4.649 4.640 0.002 0.000 0.205 109 D C -0.544 175.785 176.300 0.048 0.000 0.962 109 D CA 1.338 55.319 54.000 -0.032 0.000 0.860 109 D CB 0.327 41.164 40.800 0.062 0.000 0.955 109 D HN 0.436 nan 8.370 nan 0.000 0.505 110 Y N -1.888 118.373 120.300 -0.064 0.000 2.624 110 Y HA 0.461 5.012 4.550 0.002 0.000 0.334 110 Y C -0.852 175.014 175.900 -0.056 0.000 1.155 110 Y CA -1.707 56.346 58.100 -0.078 0.000 1.046 110 Y CB 0.862 39.270 38.460 -0.087 0.000 1.316 110 Y HN -0.242 nan 8.280 nan 0.000 0.457 111 V N -0.977 119.006 119.914 0.115 0.000 2.612 111 V HA 0.416 4.537 4.120 0.002 0.000 0.301 111 V C 0.135 176.292 176.094 0.104 0.000 1.046 111 V CA -0.421 61.945 62.300 0.109 0.000 0.946 111 V CB 1.883 33.774 31.823 0.114 0.000 1.003 111 V HN 1.016 nan 8.190 nan 0.000 0.459 112 D N 1.278 121.616 120.400 -0.103 0.000 2.224 112 D HA 0.066 4.707 4.640 0.002 0.000 0.205 112 D C 0.108 176.106 176.300 -0.504 0.000 0.965 112 D CA 1.448 55.183 54.000 -0.441 0.000 0.852 112 D CB 0.605 40.762 40.800 -1.073 0.000 0.947 112 D HN 0.434 nan 8.370 nan 0.000 0.494 113 L N -0.116 120.900 121.223 -0.345 0.000 2.493 113 L HA 0.331 4.672 4.340 0.002 0.000 0.265 113 L C -2.001 174.902 176.870 0.054 0.000 0.954 113 L CA -0.928 53.843 54.840 -0.114 0.000 0.844 113 L CB 2.162 44.210 42.059 -0.020 0.000 1.302 113 L HN -0.242 nan 8.230 nan 0.000 0.405 114 Y N 4.982 125.245 120.300 -0.062 0.000 2.350 114 Y HA 0.756 5.307 4.550 0.002 0.000 0.338 114 Y C -1.364 174.539 175.900 0.005 0.000 0.961 114 Y CA -1.069 57.010 58.100 -0.036 0.000 1.100 114 Y CB 1.500 39.938 38.460 -0.037 0.000 1.179 114 Y HN 0.571 nan 8.280 nan 0.000 0.454 115 L N 6.310 127.393 121.223 -0.233 0.000 2.342 115 L HA 0.544 4.885 4.340 0.002 0.000 0.271 115 L C -0.443 176.275 176.870 -0.254 0.000 1.008 115 L CA -1.170 53.570 54.840 -0.166 0.000 0.818 115 L CB 2.208 44.216 42.059 -0.085 0.000 1.296 115 L HN 0.505 nan 8.230 nan 0.000 0.427 116 I N 1.472 121.991 120.570 -0.086 0.000 2.505 116 I HA -0.051 4.120 4.170 0.002 0.000 0.287 116 I C 1.285 177.491 176.117 0.150 0.000 1.104 116 I CA 0.235 61.548 61.300 0.021 0.000 1.387 116 I CB 0.488 38.534 38.000 0.077 0.000 1.404 116 I HN 0.706 nan 8.210 nan 0.000 0.528 117 H N 6.047 125.189 119.070 0.120 0.000 2.357 117 H HA 0.004 4.562 4.556 0.002 0.000 0.301 117 H C -0.209 175.323 175.328 0.340 0.000 1.082 117 H CA 1.036 57.217 56.048 0.221 0.000 1.342 117 H CB 0.484 30.436 29.762 0.317 0.000 1.389 117 H HN 0.524 nan 8.280 nan 0.000 0.511 118 F N -0.757 119.325 119.950 0.220 0.000 2.635 118 F HA 0.252 4.780 4.527 0.002 0.000 0.314 118 F C -2.219 173.602 175.800 0.034 0.000 1.119 118 F CA -2.240 55.794 58.000 0.057 0.000 1.000 118 F CB 1.899 40.765 39.000 -0.223 0.000 1.278 118 F HN -0.170 nan 8.300 nan 0.000 0.446 119 P HA 0.023 nan 4.420 nan 0.000 0.245 119 P C -0.207 176.966 177.300 -0.211 0.000 1.212 119 P CA 0.617 63.458 63.100 -0.431 0.000 0.774 119 P CB 0.464 31.612 31.700 -0.919 0.000 0.999 120 V N 0.924 120.780 119.914 -0.096 0.000 2.432 120 V HA 0.170 4.291 4.120 0.002 0.000 0.275 120 V C 0.627 176.744 176.094 0.038 0.000 1.043 120 V CA -0.060 62.276 62.300 0.060 0.000 0.925 120 V CB 1.172 33.146 31.823 0.252 0.000 0.985 120 V HN 0.020 nan 8.190 nan 0.000 0.466 121 S N 3.896 119.652 115.700 0.094 0.000 2.554 121 S HA 0.710 5.181 4.470 0.002 0.000 0.278 121 S C -0.167 174.444 174.600 0.017 0.000 1.242 121 S CA -0.612 57.560 58.200 -0.047 0.000 1.051 121 S CB 1.743 65.035 63.200 0.153 0.000 0.986 121 S HN 0.816 nan 8.310 nan 0.000 0.502 122 V N 0.107 119.944 119.914 -0.128 0.000 2.960 122 V HA 0.634 4.755 4.120 0.002 0.000 0.315 122 V C -0.301 175.776 176.094 -0.028 0.000 1.087 122 V CA -1.375 60.906 62.300 -0.032 0.000 0.982 122 V CB 1.382 33.187 31.823 -0.031 0.000 1.039 122 V HN 0.782 nan 8.190 nan 0.000 0.437 123 K N 2.889 123.291 120.400 0.004 0.000 2.485 123 K HA 0.283 4.604 4.320 0.002 0.000 0.277 123 K C -2.260 174.351 176.600 0.018 0.000 0.990 123 K CA -1.055 55.242 56.287 0.016 0.000 0.994 123 K CB 0.497 33.009 32.500 0.020 0.000 0.906 123 K HN 0.706 nan 8.250 nan 0.000 0.488 124 P HA 0.200 nan 4.420 nan 0.000 0.272 124 P C -0.267 177.057 177.300 0.040 0.000 1.223 124 P CA -0.104 63.014 63.100 0.030 0.000 0.784 124 P CB 1.160 32.878 31.700 0.030 0.000 0.923 125 G N 1.251 110.081 108.800 0.050 0.000 2.369 125 G HA2 -0.048 3.913 3.960 0.002 0.000 0.293 125 G HA3 -0.048 3.913 3.960 0.002 0.000 0.293 125 G C 0.195 175.137 174.900 0.070 0.000 1.301 125 G CA -0.439 44.692 45.100 0.052 0.000 0.913 125 G HN 0.295 nan 8.290 nan 0.000 0.540 126 E N 0.346 120.586 120.200 0.067 0.000 2.208 126 E HA -0.011 4.341 4.350 0.002 0.000 0.193 126 E C 0.901 177.559 176.600 0.097 0.000 0.988 126 E CA 0.887 57.336 56.400 0.081 0.000 0.828 126 E CB -0.015 29.724 29.700 0.065 0.000 0.763 126 E HN 0.644 nan 8.360 nan 0.000 0.478 127 E N 0.699 120.952 120.200 0.089 0.000 2.344 127 E HA 0.038 4.389 4.350 0.002 0.000 0.270 127 E C 1.344 178.037 176.600 0.155 0.000 1.021 127 E CA -0.099 56.360 56.400 0.099 0.000 0.887 127 E CB 1.480 31.226 29.700 0.077 0.000 0.997 127 E HN -0.058 nan 8.360 nan 0.000 0.429 128 V N 0.822 120.840 119.914 0.173 0.000 3.052 128 V HA 0.106 4.227 4.120 0.002 0.000 0.254 128 V C 0.915 177.272 176.094 0.439 0.000 1.100 128 V CA 0.667 63.149 62.300 0.305 0.000 1.112 128 V CB -0.236 31.627 31.823 0.067 0.000 0.738 128 V HN 0.559 nan 8.190 nan 0.000 0.469 129 I N 3.476 124.210 120.570 0.273 0.000 2.862 129 I HA 0.354 4.525 4.170 0.002 0.000 0.285 129 I C -2.651 173.537 176.117 0.118 0.000 1.339 129 I CA -1.546 59.912 61.300 0.264 0.000 1.002 129 I CB 1.594 39.751 38.000 0.262 0.000 1.618 129 I HN 0.150 nan 8.210 nan 0.000 0.593 130 P HA 0.167 nan 4.420 nan 0.000 0.268 130 P C -0.825 176.463 177.300 -0.020 0.000 1.204 130 P CA 0.078 63.197 63.100 0.031 0.000 0.768 130 P CB 1.044 32.761 31.700 0.028 0.000 0.842 131 K N 1.775 122.163 120.400 -0.019 0.000 2.375 131 K HA 0.312 4.633 4.320 0.002 0.000 0.249 131 K C 0.058 176.642 176.600 -0.027 0.000 0.942 131 K CA -0.795 55.467 56.287 -0.041 0.000 0.806 131 K CB 1.424 33.903 32.500 -0.036 0.000 1.227 131 K HN 0.451 nan 8.250 nan 0.000 0.430 132 D N 0.221 120.603 120.400 -0.030 0.000 2.440 132 D HA -0.077 4.564 4.640 0.002 0.000 0.269 132 D C 0.812 177.105 176.300 -0.012 0.000 1.249 132 D CA -0.248 53.742 54.000 -0.015 0.000 1.055 132 D CB 0.360 41.154 40.800 -0.010 0.000 1.104 132 D HN 0.667 nan 8.370 nan 0.000 0.561 133 E N -1.000 119.197 120.200 -0.006 0.000 2.409 133 E HA -0.172 4.179 4.350 0.002 0.000 0.198 133 E C 0.334 176.929 176.600 -0.007 0.000 1.024 133 E CA 0.686 57.083 56.400 -0.005 0.000 0.861 133 E CB -0.410 29.289 29.700 -0.002 0.000 0.788 133 E HN 0.305 nan 8.360 nan 0.000 0.521 134 N N 0.223 118.917 118.700 -0.009 0.000 2.205 134 N HA 0.098 4.839 4.740 0.002 0.000 0.201 134 N C 0.851 176.352 175.510 -0.016 0.000 1.128 134 N CA 0.716 53.760 53.050 -0.010 0.000 0.867 134 N CB 1.445 39.929 38.487 -0.005 0.000 0.996 134 N HN 0.401 nan 8.380 nan 0.000 0.503 135 G N 1.221 110.008 108.800 -0.022 0.000 2.157 135 G HA2 -0.282 3.680 3.960 0.002 0.000 0.248 135 G HA3 -0.282 3.680 3.960 0.002 0.000 0.248 135 G C 0.085 174.959 174.900 -0.043 0.000 0.979 135 G CA -0.137 44.944 45.100 -0.032 0.000 0.650 135 G HN 0.330 nan 8.290 nan 0.000 0.529 136 K N 0.798 121.175 120.400 -0.038 0.000 2.297 136 K HA 0.526 4.847 4.320 0.002 0.000 0.286 136 K C 1.030 177.568 176.600 -0.104 0.000 1.053 136 K CA -0.740 55.519 56.287 -0.048 0.000 0.940 136 K CB 0.243 32.736 32.500 -0.011 0.000 1.019 136 K HN 0.281 nan 8.250 nan 0.000 0.475 137 I N 4.499 124.954 120.570 -0.192 0.000 2.752 137 I HA -0.126 4.045 4.170 0.002 0.000 0.287 137 I C 0.408 176.262 176.117 -0.439 0.000 1.188 137 I CA 0.102 61.191 61.300 -0.352 0.000 1.427 137 I CB 0.367 38.033 38.000 -0.556 0.000 1.365 137 I HN 0.461 nan 8.210 nan 0.000 0.585 138 L N 7.516 128.555 121.223 -0.308 0.000 2.328 138 L HA 0.282 4.623 4.340 0.002 0.000 0.280 138 L C -0.268 176.492 176.870 -0.184 0.000 1.111 138 L CA 0.043 54.777 54.840 -0.177 0.000 0.909 138 L CB -0.422 41.595 42.059 -0.070 0.000 1.277 138 L HN 0.319 nan 8.230 nan 0.000 0.433 139 F N 1.318 121.306 119.950 0.064 0.000 2.444 139 F HA 0.204 4.732 4.527 0.002 0.000 0.331 139 F C 0.691 176.512 175.800 0.036 0.000 1.167 139 F CA -0.097 57.939 58.000 0.060 0.000 1.262 139 F CB 0.644 39.683 39.000 0.065 0.000 1.196 139 F HN 0.347 nan 8.300 nan 0.000 0.583 140 D N -0.363 120.178 120.400 0.236 0.000 2.575 140 D HA 0.291 4.932 4.640 0.002 0.000 0.236 140 D C -1.218 175.149 176.300 0.112 0.000 1.075 140 D CA -0.492 53.586 54.000 0.130 0.000 0.860 140 D CB 1.777 42.625 40.800 0.080 0.000 1.475 140 D HN 0.333 nan 8.370 nan 0.000 0.474 141 T N 2.052 116.653 114.554 0.078 0.000 2.762 141 T HA 0.488 4.839 4.350 0.002 0.000 0.303 141 T C -0.472 174.258 174.700 0.049 0.000 0.977 141 T CA -0.436 61.696 62.100 0.052 0.000 0.961 141 T CB 0.416 69.306 68.868 0.037 0.000 0.944 141 T HN 0.137 nan 8.240 nan 0.000 0.481 142 V N 2.994 122.940 119.914 0.052 0.000 2.709 142 V HA 0.359 4.481 4.120 0.002 0.000 0.308 142 V C -0.292 175.816 176.094 0.023 0.000 1.062 142 V CA -1.149 61.184 62.300 0.054 0.000 0.901 142 V CB 2.238 34.121 31.823 0.100 0.000 1.003 142 V HN 0.709 nan 8.190 nan 0.000 0.425 143 D N 3.300 123.711 120.400 0.019 0.000 2.336 143 D HA 0.225 4.866 4.640 0.002 0.000 0.249 143 D C 0.962 177.268 176.300 0.010 0.000 1.213 143 D CA 0.056 54.059 54.000 0.005 0.000 0.870 143 D CB 1.242 42.050 40.800 0.013 0.000 1.076 143 D HN 0.471 nan 8.370 nan 0.000 0.483 144 L N 2.904 124.115 121.223 -0.019 0.000 2.362 144 L HA -0.147 4.194 4.340 0.002 0.000 0.219 144 L C 2.302 179.226 176.870 0.091 0.000 1.134 144 L CA 0.328 55.165 54.840 -0.005 0.000 0.807 144 L CB -0.150 41.872 42.059 -0.061 0.000 0.927 144 L HN 0.532 nan 8.230 nan 0.000 0.447 145 C N -0.362 118.982 119.300 0.074 0.000 2.440 145 C HA -0.094 4.367 4.460 0.002 0.000 0.278 145 C C 3.100 178.184 174.990 0.157 0.000 1.295 145 C CA 0.737 59.832 59.018 0.127 0.000 1.738 145 C CB -0.900 26.881 27.740 0.068 0.000 1.987 145 C HN 0.627 nan 8.230 nan 0.000 0.492 146 A N 0.472 123.350 122.820 0.097 0.000 1.898 146 A HA -0.145 4.176 4.320 0.002 0.000 0.216 146 A C 2.186 179.823 177.584 0.090 0.000 1.181 146 A CA 2.378 54.464 52.037 0.081 0.000 0.620 146 A CB -1.062 17.971 19.000 0.054 0.000 0.819 146 A HN 0.552 nan 8.150 nan 0.000 0.442 147 T N -1.243 113.367 114.554 0.094 0.000 2.720 147 T HA -0.209 4.142 4.350 0.002 0.000 0.268 147 T C 1.638 176.414 174.700 0.127 0.000 1.037 147 T CA 1.206 63.359 62.100 0.088 0.000 1.144 147 T CB -0.387 68.501 68.868 0.033 0.000 0.864 147 T HN 0.689 nan 8.240 nan 0.000 0.444 148 W N 1.996 123.302 121.300 0.010 0.000 2.363 148 W HA -0.121 4.540 4.660 0.002 0.000 0.296 148 W C 2.138 178.685 176.519 0.047 0.000 1.212 148 W CA 1.355 58.716 57.345 0.027 0.000 1.260 148 W CB -0.171 29.307 29.460 0.030 0.000 1.131 148 W HN 0.392 nan 8.180 nan 0.000 0.530 149 E N 0.170 120.407 120.200 0.061 0.000 2.110 149 E HA -0.197 4.154 4.350 0.002 0.000 0.193 149 E C 2.332 178.882 176.600 -0.083 0.000 0.988 149 E CA 1.472 57.859 56.400 -0.022 0.000 0.804 149 E CB -0.249 29.477 29.700 0.044 0.000 0.745 149 E HN 0.197 nan 8.360 nan 0.000 0.458 150 A N 0.656 123.445 122.820 -0.051 0.000 1.930 150 A HA -0.169 4.152 4.320 0.002 0.000 0.217 150 A C 2.105 179.633 177.584 -0.093 0.000 1.175 150 A CA 1.177 53.188 52.037 -0.042 0.000 0.627 150 A CB -0.296 18.709 19.000 0.007 0.000 0.815 150 A HN 0.219 nan 8.150 nan 0.000 0.443 151 M N -0.285 119.195 119.600 -0.200 0.000 2.117 151 M HA -0.151 4.330 4.480 0.002 0.000 0.262 151 M C 1.884 177.977 176.300 -0.345 0.000 1.065 151 M CA 1.543 56.661 55.300 -0.303 0.000 1.114 151 M CB -1.457 30.786 32.600 -0.595 0.000 1.361 151 M HN 0.538 nan 8.290 nan 0.000 0.408 152 E N 0.260 120.212 120.200 -0.413 0.000 2.118 152 E HA -0.186 4.166 4.350 0.002 0.000 0.195 152 E C 2.051 178.646 176.600 -0.010 0.000 0.992 152 E CA 1.056 57.376 56.400 -0.134 0.000 0.804 152 E CB -0.122 29.538 29.700 -0.066 0.000 0.741 152 E HN 0.510 nan 8.360 nan 0.000 0.458 153 K N 0.194 120.566 120.400 -0.046 0.000 2.147 153 K HA -0.107 4.214 4.320 0.002 0.000 0.205 153 K C 2.259 178.842 176.600 -0.028 0.000 1.049 153 K CA 1.068 57.345 56.287 -0.016 0.000 0.936 153 K CB -0.154 32.334 32.500 -0.019 0.000 0.722 153 K HN 0.206 nan 8.250 nan 0.000 0.446 154 C N 1.119 120.386 119.300 -0.056 0.000 2.440 154 C HA -0.076 4.385 4.460 0.002 0.000 0.278 154 C C 2.626 177.568 174.990 -0.081 0.000 1.295 154 C CA 0.590 59.568 59.018 -0.067 0.000 1.738 154 C CB -0.486 27.212 27.740 -0.070 0.000 1.987 154 C HN 0.493 nan 8.230 nan 0.000 0.492 155 K N 0.887 121.226 120.400 -0.101 0.000 2.057 155 K HA -0.155 4.166 4.320 0.002 0.000 0.206 155 K C 1.479 178.026 176.600 -0.089 0.000 1.050 155 K CA 1.711 57.911 56.287 -0.145 0.000 0.935 155 K CB -0.222 32.104 32.500 -0.290 0.000 0.715 155 K HN 0.350 nan 8.250 nan 0.000 0.439 156 D N 0.319 120.718 120.400 -0.002 0.000 2.218 156 D HA -0.108 4.533 4.640 0.002 0.000 0.204 156 D C 1.541 177.841 176.300 -0.000 0.000 0.976 156 D CA 1.167 55.191 54.000 0.040 0.000 0.853 156 D CB 0.019 40.875 40.800 0.094 0.000 0.939 156 D HN 0.381 nan 8.370 nan 0.000 0.481 157 A N -0.337 122.472 122.820 -0.019 0.000 2.167 157 A HA 0.332 4.653 4.320 0.002 0.000 0.214 157 A C 1.871 179.432 177.584 -0.038 0.000 1.151 157 A CA 1.341 53.363 52.037 -0.025 0.000 0.735 157 A CB -0.115 18.869 19.000 -0.028 0.000 0.802 157 A HN 0.266 nan 8.150 nan 0.000 0.467 158 G N -1.260 107.504 108.800 -0.059 0.000 2.176 158 G HA2 -0.269 3.693 3.960 0.002 0.000 0.253 158 G HA3 -0.269 3.693 3.960 0.002 0.000 0.253 158 G C 0.842 175.699 174.900 -0.072 0.000 0.979 158 G CA 0.457 45.506 45.100 -0.084 0.000 0.641 158 G HN 0.424 nan 8.290 nan 0.000 0.530 159 L N -0.021 121.167 121.223 -0.058 0.000 2.217 159 L HA 0.412 4.754 4.340 0.002 0.000 0.211 159 L C 1.644 178.485 176.870 -0.049 0.000 1.107 159 L CA 1.321 56.133 54.840 -0.046 0.000 0.783 159 L CB -0.172 41.833 42.059 -0.090 0.000 0.919 159 L HN 0.579 nan 8.230 nan 0.000 0.442 160 A N -0.921 121.847 122.820 -0.087 0.000 2.343 160 A HA 0.415 4.736 4.320 0.002 0.000 0.308 160 A C 0.475 177.974 177.584 -0.141 0.000 1.092 160 A CA -0.679 51.307 52.037 -0.084 0.000 0.751 160 A CB 1.199 20.158 19.000 -0.068 0.000 1.203 160 A HN -0.144 nan 8.150 nan 0.000 0.452 161 K N 0.739 121.019 120.400 -0.200 0.000 2.103 161 K HA 0.074 4.395 4.320 0.002 0.000 0.204 161 K C 0.313 176.780 176.600 -0.223 0.000 1.052 161 K CA 1.182 57.263 56.287 -0.342 0.000 0.945 161 K CB -0.022 32.090 32.500 -0.646 0.000 0.722 161 K HN 0.594 nan 8.250 nan 0.000 0.443 162 S N 0.006 115.614 115.700 -0.153 0.000 2.595 162 S HA 0.614 5.085 4.470 0.002 0.000 0.281 162 S C -0.338 174.256 174.600 -0.009 0.000 1.117 162 S CA -0.935 57.245 58.200 -0.034 0.000 0.873 162 S CB 2.115 65.359 63.200 0.074 0.000 1.108 162 S HN 0.238 nan 8.310 nan 0.000 0.477 163 I N -1.009 119.577 120.570 0.027 0.000 2.689 163 I HA 1.029 5.200 4.170 0.002 0.000 0.299 163 I C 0.043 176.319 176.117 0.265 0.000 1.059 163 I CA -0.755 60.583 61.300 0.064 0.000 1.055 163 I CB 1.897 39.791 38.000 -0.178 0.000 1.243 163 I HN 0.750 nan 8.210 nan 0.000 0.425 164 G N 3.300 112.265 108.800 0.275 0.000 2.782 164 G HA2 0.712 4.673 3.960 0.002 0.000 0.304 164 G HA3 0.712 4.673 3.960 0.002 0.000 0.304 164 G C -1.133 173.830 174.900 0.105 0.000 1.315 164 G CA -0.253 44.989 45.100 0.236 0.000 0.791 164 G HN 1.067 nan 8.290 nan 0.000 0.519 165 V N -2.980 116.848 119.914 -0.144 0.000 3.141 165 V HA 0.956 5.077 4.120 0.002 0.000 0.312 165 V C -0.368 175.615 176.094 -0.185 0.000 1.157 165 V CA -0.638 61.411 62.300 -0.418 0.000 1.041 165 V CB 1.472 32.492 31.823 -1.338 0.000 1.071 165 V HN 1.340 nan 8.190 nan 0.000 0.441 166 S N 1.270 116.930 115.700 -0.067 0.000 2.540 166 S HA 0.545 5.016 4.470 0.002 0.000 0.275 166 S C -0.195 174.635 174.600 0.383 0.000 1.123 166 S CA -0.089 58.237 58.200 0.209 0.000 0.907 166 S CB 0.938 64.294 63.200 0.260 0.000 1.081 166 S HN 1.281 nan 8.310 nan 0.000 0.476 167 N N 1.207 120.168 118.700 0.434 0.000 2.747 167 N HA -0.146 4.596 4.740 0.002 0.000 0.249 167 N C -1.192 174.461 175.510 0.238 0.000 1.107 167 N CA 0.842 54.138 53.050 0.410 0.000 0.707 167 N CB -1.429 37.318 38.487 0.433 0.000 1.054 167 N HN 0.433 nan 8.380 nan 0.000 0.555 168 F N 1.558 121.502 119.950 -0.010 0.000 2.385 168 F HA 0.334 4.862 4.527 0.002 0.000 0.336 168 F C 1.410 177.199 175.800 -0.018 0.000 1.100 168 F CA -1.179 56.769 58.000 -0.087 0.000 1.116 168 F CB 0.810 39.763 39.000 -0.078 0.000 1.166 168 F HN 0.081 nan 8.300 nan 0.000 0.511 169 N N 0.606 119.313 118.700 0.012 0.000 2.538 169 N HA 0.108 4.849 4.740 0.002 0.000 0.292 169 N C 1.103 176.604 175.510 -0.015 0.000 1.262 169 N CA -0.318 52.741 53.050 0.016 0.000 0.976 169 N CB -0.202 38.239 38.487 -0.076 0.000 1.161 169 N HN 0.706 nan 8.380 nan 0.000 0.598 170 H N -0.649 118.256 119.070 -0.275 0.000 2.319 170 H HA -0.124 4.433 4.556 0.002 0.000 0.299 170 H C 1.933 176.999 175.328 -0.437 0.000 1.092 170 H CA 1.505 57.239 56.048 -0.522 0.000 1.302 170 H CB 0.268 29.505 29.762 -0.875 0.000 1.373 170 H HN 0.588 nan 8.280 nan 0.000 0.497 171 R N 0.487 120.740 120.500 -0.411 0.000 2.083 171 R HA -0.129 4.212 4.340 0.002 0.000 0.237 171 R C 2.596 178.726 176.300 -0.284 0.000 1.137 171 R CA 1.532 57.395 56.100 -0.396 0.000 0.951 171 R CB -0.181 29.936 30.300 -0.305 0.000 0.851 171 R HN 0.346 nan 8.270 nan 0.000 0.434 172 L N 0.627 121.699 121.223 -0.252 0.000 2.093 172 L HA -0.177 4.164 4.340 0.002 0.000 0.208 172 L C 2.468 179.338 176.870 -0.001 0.000 1.085 172 L CA 0.993 55.687 54.840 -0.244 0.000 0.755 172 L CB -0.341 41.362 42.059 -0.593 0.000 0.904 172 L HN 0.266 nan 8.230 nan 0.000 0.435 173 L N -0.743 120.531 121.223 0.085 0.000 2.017 173 L HA -0.197 4.144 4.340 0.002 0.000 0.208 173 L C 2.749 179.660 176.870 0.069 0.000 1.073 173 L CA 1.156 56.088 54.840 0.154 0.000 0.745 173 L CB -0.554 41.688 42.059 0.304 0.000 0.894 173 L HN 0.273 nan 8.230 nan 0.000 0.432 174 E N -0.245 119.938 120.200 -0.029 0.000 2.118 174 E HA -0.283 4.068 4.350 0.002 0.000 0.195 174 E C 2.121 178.680 176.600 -0.068 0.000 0.992 174 E CA 1.414 57.787 56.400 -0.045 0.000 0.804 174 E CB -0.187 29.384 29.700 -0.215 0.000 0.741 174 E HN 0.478 nan 8.360 nan 0.000 0.458 175 M N 0.319 119.859 119.600 -0.100 0.000 2.117 175 M HA -0.184 4.298 4.480 0.002 0.000 0.262 175 M C 1.914 178.167 176.300 -0.078 0.000 1.065 175 M CA 1.302 56.547 55.300 -0.091 0.000 1.114 175 M CB 0.076 32.610 32.600 -0.111 0.000 1.361 175 M HN 0.017 nan 8.290 nan 0.000 0.408 176 I N 0.496 121.005 120.570 -0.102 0.000 2.202 176 I HA -0.256 3.916 4.170 0.002 0.000 0.242 176 I C 2.310 178.324 176.117 -0.171 0.000 1.091 176 I CA 1.433 62.605 61.300 -0.213 0.000 1.368 176 I CB -1.468 36.257 38.000 -0.457 0.000 1.058 176 I HN 0.404 nan 8.210 nan 0.000 0.410 177 L N 0.709 121.868 121.223 -0.105 0.000 2.131 177 L HA -0.188 4.153 4.340 0.002 0.000 0.210 177 L C 1.572 178.428 176.870 -0.025 0.000 1.092 177 L CA 1.116 55.925 54.840 -0.050 0.000 0.759 177 L CB -0.578 41.488 42.059 0.012 0.000 0.903 177 L HN 0.311 nan 8.230 nan 0.000 0.435 178 N N -0.015 118.670 118.700 -0.025 0.000 2.322 178 N HA -0.011 4.730 4.740 0.002 0.000 0.194 178 N C 0.417 175.917 175.510 -0.016 0.000 1.126 178 N CA 0.199 53.239 53.050 -0.017 0.000 0.845 178 N CB 0.105 38.578 38.487 -0.024 0.000 0.976 178 N HN 0.263 nan 8.380 nan 0.000 0.475 179 K N 2.426 122.816 120.400 -0.016 0.000 2.436 179 K HA 0.085 4.406 4.320 0.002 0.000 0.282 179 K C -2.441 174.168 176.600 0.015 0.000 1.044 179 K CA -1.148 55.142 56.287 0.005 0.000 1.028 179 K CB 0.447 32.965 32.500 0.030 0.000 0.919 179 K HN -0.139 nan 8.250 nan 0.000 0.474 180 P HA -0.013 nan 4.420 nan 0.000 0.263 180 P C 0.112 177.421 177.300 0.016 0.000 1.195 180 P CA 0.863 63.969 63.100 0.009 0.000 0.762 180 P CB 0.697 32.400 31.700 0.007 0.000 0.799 181 G N 2.221 111.026 108.800 0.008 0.000 2.148 181 G HA2 -0.279 3.682 3.960 0.002 0.000 0.254 181 G HA3 -0.279 3.682 3.960 0.002 0.000 0.254 181 G C 0.047 174.952 174.900 0.009 0.000 0.981 181 G CA -0.288 44.814 45.100 0.003 0.000 0.670 181 G HN 0.603 nan 8.290 nan 0.000 0.528 182 L N 0.355 121.596 121.223 0.030 0.000 2.615 182 L HA 0.374 4.715 4.340 0.002 0.000 0.284 182 L C 1.505 178.374 176.870 -0.001 0.000 1.237 182 L CA 1.912 56.791 54.840 0.065 0.000 0.905 182 L CB 0.576 42.674 42.059 0.066 0.000 1.149 182 L HN 0.296 nan 8.230 nan 0.000 0.499 183 K N 3.292 123.667 120.400 -0.041 0.000 2.240 183 K HA 0.112 4.433 4.320 0.002 0.000 0.202 183 K C -0.658 175.708 176.600 -0.391 0.000 1.053 183 K CA 0.257 56.355 56.287 -0.315 0.000 0.973 183 K CB 0.295 32.471 32.500 -0.540 0.000 0.924 183 K HN 0.574 nan 8.250 nan 0.000 0.477 184 Y N 1.490 121.911 120.300 0.201 0.000 2.361 184 Y HA 0.350 4.902 4.550 0.002 0.000 0.337 184 Y C -0.653 175.474 175.900 0.378 0.000 0.965 184 Y CA -1.216 57.020 58.100 0.226 0.000 1.091 184 Y CB 1.601 40.163 38.460 0.171 0.000 1.182 184 Y HN -0.209 nan 8.280 nan 0.000 0.450 185 K N 4.063 124.680 120.400 0.361 0.000 2.219 185 K HA 0.260 4.582 4.320 0.002 0.000 0.258 185 K C -2.529 174.248 176.600 0.296 0.000 1.008 185 K CA -1.575 54.837 56.287 0.209 0.000 0.928 185 K CB 0.091 32.645 32.500 0.090 0.000 0.983 185 K HN 0.293 nan 8.250 nan 0.000 0.484 186 P HA -0.085 nan 4.420 nan 0.000 0.268 186 P C 0.652 178.012 177.300 0.100 0.000 1.204 186 P CA -0.167 62.990 63.100 0.095 0.000 0.768 186 P CB 0.597 32.133 31.700 -0.274 0.000 0.842 187 V N 0.909 120.911 119.914 0.146 0.000 2.871 187 V HA -0.004 4.118 4.120 0.002 0.000 0.256 187 V C 0.769 176.898 176.094 0.060 0.000 1.082 187 V CA 1.087 63.444 62.300 0.094 0.000 1.105 187 V CB -1.171 30.722 31.823 0.116 0.000 0.713 187 V HN 0.731 nan 8.190 nan 0.000 0.473 188 C N -0.877 118.457 119.300 0.057 0.000 3.288 188 C HA 0.773 5.234 4.460 0.002 0.000 0.318 188 C C -0.979 174.022 174.990 0.018 0.000 1.356 188 C CA -0.726 58.321 59.018 0.048 0.000 1.359 188 C CB 1.031 28.823 27.740 0.087 0.000 1.688 188 C HN 0.406 nan 8.230 nan 0.000 0.467 189 N N 1.259 119.984 118.700 0.041 0.000 2.531 189 N HA 0.308 5.050 4.740 0.002 0.000 0.268 189 N C -1.127 174.450 175.510 0.113 0.000 1.023 189 N CA 0.086 53.166 53.050 0.050 0.000 0.896 189 N CB 1.543 40.076 38.487 0.077 0.000 1.233 189 N HN 0.921 nan 8.380 nan 0.000 0.512 190 Q N 3.432 123.324 119.800 0.153 0.000 2.337 190 Q HA 0.480 4.821 4.340 0.002 0.000 0.255 190 Q C -0.764 175.423 176.000 0.311 0.000 0.997 190 Q CA -0.500 55.443 55.803 0.234 0.000 0.925 190 Q CB 0.493 29.392 28.738 0.268 0.000 1.212 190 Q HN 0.484 nan 8.270 nan 0.000 0.436 191 V N 0.397 120.401 119.914 0.151 0.000 3.130 191 V HA 0.511 4.632 4.120 0.002 0.000 0.310 191 V C -0.572 175.145 176.094 -0.629 0.000 1.158 191 V CA -1.287 60.975 62.300 -0.064 0.000 1.029 191 V CB 1.709 33.576 31.823 0.074 0.000 1.057 191 V HN 0.846 nan 8.190 nan 0.000 0.436 192 E N 0.358 119.933 120.200 -1.041 0.000 2.415 192 E HA 0.371 4.722 4.350 0.002 0.000 0.263 192 E C -0.932 175.528 176.600 -0.233 0.000 0.995 192 E CA 0.046 55.949 56.400 -0.828 0.000 0.915 192 E CB 0.736 30.164 29.700 -0.453 0.000 0.951 192 E HN 0.984 nan 8.360 nan 0.000 0.449 193 C N 5.377 124.618 119.300 -0.098 0.000 2.989 193 C HA 0.564 5.025 4.460 0.002 0.000 0.397 193 C C -1.787 173.222 174.990 0.031 0.000 1.022 193 C CA -0.366 58.608 59.018 -0.072 0.000 1.232 193 C CB 0.115 27.838 27.740 -0.028 0.000 1.638 193 C HN 1.061 nan 8.230 nan 0.000 0.534 194 H N 2.330 121.513 119.070 0.188 0.000 2.932 194 H HA 0.506 5.063 4.556 0.002 0.000 0.307 194 H C -2.940 172.490 175.328 0.169 0.000 1.391 194 H CA -1.267 54.884 56.048 0.172 0.000 1.130 194 H CB 0.039 29.888 29.762 0.144 0.000 1.836 194 H HN 0.082 nan 8.280 nan 0.000 0.522 195 P HA -0.128 nan 4.420 nan 0.000 0.221 195 P C 0.431 177.905 177.300 0.290 0.000 1.145 195 P CA 1.314 64.443 63.100 0.048 0.000 0.795 195 P CB 0.024 31.604 31.700 -0.200 0.000 0.775 196 Y N -2.935 117.604 120.300 0.400 0.000 2.511 196 Y HA 0.272 4.823 4.550 0.002 0.000 0.279 196 Y C 0.727 176.768 175.900 0.235 0.000 1.157 196 Y CA -0.350 57.927 58.100 0.294 0.000 1.300 196 Y CB -0.344 38.290 38.460 0.291 0.000 1.052 196 Y HN -0.100 nan 8.280 nan 0.000 0.529 197 F N 1.519 121.429 119.950 -0.066 0.000 2.946 197 F HA 0.220 4.748 4.527 0.002 0.000 0.375 197 F C 0.452 176.093 175.800 -0.265 0.000 1.320 197 F CA -1.228 56.621 58.000 -0.251 0.000 1.181 197 F CB -0.051 38.708 39.000 -0.401 0.000 2.051 197 F HN -0.077 nan 8.300 nan 0.000 0.622 198 N N 0.912 119.483 118.700 -0.215 0.000 2.461 198 N HA -0.054 4.687 4.740 0.002 0.000 0.188 198 N C 0.332 175.738 175.510 -0.173 0.000 1.134 198 N CA 0.576 53.572 53.050 -0.089 0.000 0.878 198 N CB -0.114 38.424 38.487 0.084 0.000 0.972 198 N HN 0.530 nan 8.380 nan 0.000 0.456 199 Q N -1.173 118.413 119.800 -0.358 0.000 2.481 199 Q HA -0.274 4.067 4.340 0.002 0.000 0.272 199 Q C 0.770 176.645 176.000 -0.208 0.000 1.157 199 Q CA 0.836 56.462 55.803 -0.293 0.000 0.935 199 Q CB -1.283 27.369 28.738 -0.144 0.000 1.338 199 Q HN 0.470 nan 8.270 nan 0.000 0.494 200 R N 1.612 121.987 120.500 -0.209 0.000 2.113 200 R HA -0.131 4.210 4.340 0.002 0.000 0.244 200 R C 1.802 177.973 176.300 -0.214 0.000 1.142 200 R CA 2.430 58.426 56.100 -0.173 0.000 0.953 200 R CB -0.109 30.103 30.300 -0.147 0.000 0.860 200 R HN 0.431 nan 8.270 nan 0.000 0.438 201 K N -0.431 119.768 120.400 -0.334 0.000 2.026 201 K HA -0.138 4.184 4.320 0.002 0.000 0.208 201 K C 2.009 178.360 176.600 -0.414 0.000 1.048 201 K CA 1.492 57.452 56.287 -0.545 0.000 0.929 201 K CB -0.395 31.465 32.500 -1.066 0.000 0.713 201 K HN 0.114 nan 8.250 nan 0.000 0.439 202 L N 1.390 122.485 121.223 -0.213 0.000 2.093 202 L HA -0.119 4.222 4.340 0.002 0.000 0.208 202 L C 2.067 178.995 176.870 0.096 0.000 1.085 202 L CA 1.209 56.108 54.840 0.098 0.000 0.755 202 L CB -0.468 41.689 42.059 0.163 0.000 0.904 202 L HN 0.091 nan 8.230 nan 0.000 0.435 203 L N -0.515 120.704 121.223 -0.006 0.000 2.017 203 L HA -0.205 4.136 4.340 0.002 0.000 0.208 203 L C 2.044 178.903 176.870 -0.019 0.000 1.073 203 L CA 1.941 56.772 54.840 -0.015 0.000 0.745 203 L CB -1.030 40.993 42.059 -0.061 0.000 0.894 203 L HN 0.284 nan 8.230 nan 0.000 0.432 204 D N -1.079 119.294 120.400 -0.044 0.000 2.144 204 D HA -0.224 4.418 4.640 0.002 0.000 0.199 204 D C 2.017 178.317 176.300 -0.000 0.000 0.984 204 D CA 1.375 55.350 54.000 -0.042 0.000 0.834 204 D CB -0.266 40.493 40.800 -0.068 0.000 0.955 204 D HN 0.413 nan 8.370 nan 0.000 0.465 205 F N 1.230 121.140 119.950 -0.067 0.000 2.102 205 F HA -0.239 4.289 4.527 0.002 0.000 0.298 205 F C 2.302 178.114 175.800 0.019 0.000 1.105 205 F CA 1.128 59.123 58.000 -0.008 0.000 1.239 205 F CB -0.422 38.590 39.000 0.018 0.000 0.991 205 F HN -0.013 nan 8.300 nan 0.000 0.474 206 C N 1.057 120.346 119.300 -0.019 0.000 2.413 206 C HA -0.191 4.270 4.460 0.002 0.000 0.276 206 C C 2.704 177.598 174.990 -0.161 0.000 1.236 206 C CA 1.441 60.400 59.018 -0.098 0.000 1.735 206 C CB -1.172 26.586 27.740 0.030 0.000 2.031 206 C HN 0.458 nan 8.230 nan 0.000 0.474 207 K N 1.475 121.808 120.400 -0.112 0.000 2.063 207 K HA -0.171 4.150 4.320 0.002 0.000 0.208 207 K C 2.168 178.683 176.600 -0.141 0.000 1.048 207 K CA 1.952 58.176 56.287 -0.106 0.000 0.928 207 K CB -0.375 32.078 32.500 -0.078 0.000 0.713 207 K HN 0.664 nan 8.250 nan 0.000 0.442 208 S N 0.765 116.350 115.700 -0.191 0.000 2.442 208 S HA -0.071 4.400 4.470 0.002 0.000 0.236 208 S C 1.365 175.825 174.600 -0.234 0.000 1.007 208 S CA 0.956 59.039 58.200 -0.195 0.000 0.965 208 S CB 0.054 63.139 63.200 -0.191 0.000 0.773 208 S HN 0.094 nan 8.310 nan 0.000 0.504 209 K N 0.800 121.014 120.400 -0.309 0.000 2.414 209 K HA 0.204 4.525 4.320 0.002 0.000 0.204 209 K C -0.044 176.465 176.600 -0.151 0.000 1.026 209 K CA 0.445 56.582 56.287 -0.250 0.000 1.108 209 K CB -0.239 32.043 32.500 -0.362 0.000 0.855 209 K HN 0.361 nan 8.250 nan 0.000 0.517 210 D N 1.135 121.459 120.400 -0.127 0.000 2.723 210 D HA -0.190 4.451 4.640 0.002 0.000 0.236 210 D C -0.936 175.323 176.300 -0.068 0.000 1.138 210 D CA 0.444 54.394 54.000 -0.084 0.000 0.676 210 D CB -1.391 39.369 40.800 -0.066 0.000 1.069 210 D HN 0.295 nan 8.370 nan 0.000 0.430 211 I N 0.225 120.749 120.570 -0.077 0.000 2.336 211 I HA 0.269 4.441 4.170 0.002 0.000 0.292 211 I C 0.652 176.754 176.117 -0.024 0.000 0.991 211 I CA -1.166 60.108 61.300 -0.043 0.000 1.227 211 I CB 1.748 39.721 38.000 -0.044 0.000 1.366 211 I HN -0.218 nan 8.210 nan 0.000 0.466 212 V N 7.188 127.100 119.914 -0.003 0.000 2.530 212 V HA 0.149 4.271 4.120 0.002 0.000 0.282 212 V C 0.152 176.264 176.094 0.030 0.000 1.048 212 V CA -0.416 61.889 62.300 0.007 0.000 0.997 212 V CB 1.505 33.336 31.823 0.013 0.000 0.987 212 V HN 0.483 nan 8.190 nan 0.000 0.477 213 L N 6.341 127.581 121.223 0.028 0.000 2.281 213 L HA 0.472 4.814 4.340 0.002 0.000 0.285 213 L C -0.500 176.405 176.870 0.059 0.000 1.074 213 L CA -0.127 54.740 54.840 0.046 0.000 0.817 213 L CB 1.193 43.270 42.059 0.029 0.000 1.168 213 L HN 0.452 nan 8.230 nan 0.000 0.434 214 V N 5.613 125.583 119.914 0.094 0.000 2.347 214 V HA 0.489 4.611 4.120 0.002 0.000 0.280 214 V C 0.459 176.628 176.094 0.125 0.000 1.021 214 V CA -0.567 61.808 62.300 0.126 0.000 0.847 214 V CB 1.205 33.136 31.823 0.181 0.000 0.990 214 V HN 0.879 nan 8.190 nan 0.000 0.444 215 A N 5.969 128.849 122.820 0.100 0.000 2.309 215 A HA 0.697 5.018 4.320 0.002 0.000 0.290 215 A C -0.564 177.120 177.584 0.166 0.000 1.206 215 A CA -0.303 51.784 52.037 0.083 0.000 0.850 215 A CB 0.052 19.094 19.000 0.070 0.000 1.118 215 A HN 0.947 nan 8.150 nan 0.000 0.523 216 Y N 0.508 120.890 120.300 0.137 0.000 2.534 216 Y HA 0.594 5.145 4.550 0.002 0.000 0.329 216 Y C 0.570 176.556 175.900 0.144 0.000 1.154 216 Y CA -1.380 56.796 58.100 0.125 0.000 1.192 216 Y CB 0.684 39.228 38.460 0.139 0.000 1.275 216 Y HN 0.773 nan 8.280 nan 0.000 0.491 217 S N -0.368 115.582 115.700 0.416 0.000 3.581 217 S HA -0.246 4.225 4.470 0.002 0.000 0.354 217 S C 0.963 175.690 174.600 0.212 0.000 1.059 217 S CA 0.690 59.037 58.200 0.244 0.000 1.060 217 S CB -1.692 61.694 63.200 0.309 0.000 0.908 217 S HN 1.194 nan 8.310 nan 0.000 0.475 218 A N -0.253 122.674 122.820 0.180 0.000 2.168 218 A HA 0.245 4.566 4.320 0.002 0.000 0.215 218 A C 1.472 179.118 177.584 0.103 0.000 1.152 218 A CA 0.950 53.096 52.037 0.180 0.000 0.716 218 A CB -0.140 18.947 19.000 0.145 0.000 0.794 218 A HN 0.644 nan 8.150 nan 0.000 0.465 219 L N -1.711 119.525 121.223 0.022 0.000 2.769 219 L HA 0.331 4.673 4.340 0.002 0.000 0.240 219 L C 1.362 178.136 176.870 -0.160 0.000 1.163 219 L CA 0.481 55.294 54.840 -0.046 0.000 0.962 219 L CB 0.228 42.270 42.059 -0.029 0.000 1.258 219 L HN 0.493 nan 8.230 nan 0.000 0.513 220 G N 0.231 108.880 108.800 -0.252 0.000 2.163 220 G HA2 -0.252 3.709 3.960 0.002 0.000 0.213 220 G HA3 -0.252 3.709 3.960 0.002 0.000 0.213 220 G C 0.207 174.633 174.900 -0.789 0.000 0.991 220 G CA 0.375 45.129 45.100 -0.577 0.000 0.653 220 G HN 0.715 nan 8.290 nan 0.000 0.518 221 S N -1.754 113.685 115.700 -0.434 0.000 3.883 221 S HA -0.157 4.314 4.470 0.002 0.000 0.706 221 S C 0.912 175.295 174.600 -0.361 0.000 1.196 221 S CA 1.134 59.070 58.200 -0.440 0.000 1.261 221 S CB -1.482 61.371 63.200 -0.579 0.000 0.459 221 S HN 2.071 nan 8.310 nan 0.000 0.760 222 H N 1.790 120.803 119.070 -0.095 0.000 2.521 222 H HA 0.128 4.685 4.556 0.002 0.000 0.286 222 H C 1.229 176.524 175.328 -0.054 0.000 1.034 222 H CA 0.838 56.844 56.048 -0.070 0.000 1.278 222 H CB -0.394 29.366 29.762 -0.003 0.000 1.386 222 H HN 0.809 nan 8.280 nan 0.000 0.567 223 R N 1.040 121.515 120.500 -0.042 0.000 3.641 223 R HA -0.165 4.176 4.340 0.002 0.000 0.286 223 R C -0.360 176.074 176.300 0.223 0.000 1.153 223 R CA 0.850 56.978 56.100 0.047 0.000 0.775 223 R CB -1.781 28.496 30.300 -0.038 0.000 1.215 223 R HN 0.635 nan 8.270 nan 0.000 0.474 224 E N 1.710 122.214 120.200 0.506 0.000 2.290 224 E HA 0.066 4.417 4.350 0.002 0.000 0.277 224 E C -0.020 176.769 176.600 0.315 0.000 1.035 224 E CA -0.153 56.460 56.400 0.355 0.000 0.873 224 E CB 0.673 30.548 29.700 0.292 0.000 1.029 224 E HN 0.133 nan 8.360 nan 0.000 0.419 225 E N 3.946 124.233 120.200 0.146 0.000 2.391 225 E HA 0.012 4.363 4.350 0.002 0.000 0.255 225 E C -1.429 175.089 176.600 -0.136 0.000 1.187 225 E CA -1.327 55.083 56.400 0.017 0.000 0.941 225 E CB 0.248 29.941 29.700 -0.011 0.000 1.010 225 E HN 0.532 nan 8.360 nan 0.000 0.458 226 P HA -0.188 nan 4.420 nan 0.000 0.229 226 P C 0.173 177.228 177.300 -0.409 0.000 1.147 226 P CA 1.233 64.078 63.100 -0.425 0.000 0.766 226 P CB -0.118 31.281 31.700 -0.501 0.000 0.775 227 W N -0.121 121.223 121.300 0.073 0.000 2.402 227 W HA 0.034 4.696 4.660 0.002 0.000 0.286 227 W C 0.772 177.370 176.519 0.131 0.000 1.221 227 W CA 0.014 57.427 57.345 0.112 0.000 1.257 227 W CB -0.531 29.028 29.460 0.166 0.000 1.120 227 W HN -0.289 nan 8.180 nan 0.000 0.551 228 V N 1.281 121.373 119.914 0.298 0.000 2.540 228 V HA 0.116 4.237 4.120 0.002 0.000 0.302 228 V C -0.271 175.908 176.094 0.142 0.000 1.035 228 V CA -1.188 61.246 62.300 0.224 0.000 0.873 228 V CB 1.636 33.578 31.823 0.198 0.000 0.992 228 V HN -0.168 nan 8.190 nan 0.000 0.428 229 D N 6.467 126.943 120.400 0.128 0.000 2.390 229 D HA 0.159 4.800 4.640 0.002 0.000 0.249 229 D C -1.445 174.909 176.300 0.089 0.000 1.144 229 D CA -1.427 52.623 54.000 0.083 0.000 0.880 229 D CB 2.259 43.100 40.800 0.069 0.000 1.182 229 D HN 0.276 nan 8.370 nan 0.000 0.451 230 P HA -0.051 nan 4.420 nan 0.000 0.226 230 P C 0.479 177.813 177.300 0.056 0.000 1.153 230 P CA 0.535 63.667 63.100 0.054 0.000 0.777 230 P CB 0.427 32.147 31.700 0.033 0.000 0.794 231 N N -0.068 118.665 118.700 0.054 0.000 2.398 231 N HA -0.007 4.734 4.740 0.002 0.000 0.188 231 N C 0.658 176.208 175.510 0.066 0.000 1.122 231 N CA 0.271 53.350 53.050 0.049 0.000 0.866 231 N CB -0.133 38.372 38.487 0.031 0.000 0.970 231 N HN 0.237 nan 8.380 nan 0.000 0.462 232 S N 2.029 117.791 115.700 0.104 0.000 2.572 232 S HA 0.233 4.704 4.470 0.002 0.000 0.279 232 S C -2.312 172.399 174.600 0.185 0.000 1.341 232 S CA -1.086 57.199 58.200 0.141 0.000 1.043 232 S CB 0.718 64.064 63.200 0.244 0.000 0.887 232 S HN 0.048 nan 8.310 nan 0.000 0.516 233 P HA 0.151 nan 4.420 nan 0.000 0.271 233 P C -0.737 176.749 177.300 0.310 0.000 1.218 233 P CA -0.493 62.736 63.100 0.215 0.000 0.780 233 P CB 0.409 32.222 31.700 0.190 0.000 0.901 234 V N 4.762 124.795 119.914 0.199 0.000 2.372 234 V HA -0.036 4.085 4.120 0.002 0.000 0.261 234 V C 2.006 178.156 176.094 0.093 0.000 1.055 234 V CA -0.094 62.268 62.300 0.104 0.000 0.930 234 V CB 0.129 31.977 31.823 0.041 0.000 1.031 234 V HN 0.534 nan 8.190 nan 0.000 0.479 235 L N 5.730 126.959 121.223 0.010 0.000 2.021 235 L HA -0.184 4.157 4.340 0.002 0.000 0.215 235 L C 1.883 178.638 176.870 -0.193 0.000 1.074 235 L CA 2.167 56.872 54.840 -0.226 0.000 0.760 235 L CB -0.232 41.638 42.059 -0.315 0.000 0.889 235 L HN 0.606 nan 8.230 nan 0.000 0.433 236 L N -0.812 120.341 121.223 -0.117 0.000 2.622 236 L HA -0.078 4.263 4.340 0.002 0.000 0.233 236 L C 1.735 178.583 176.870 -0.036 0.000 1.156 236 L CA 0.453 55.247 54.840 -0.077 0.000 0.866 236 L CB -0.555 41.467 42.059 -0.061 0.000 0.980 236 L HN 0.409 nan 8.230 nan 0.000 0.448 237 E N -0.316 119.879 120.200 -0.009 0.000 2.479 237 E HA -0.047 4.304 4.350 0.002 0.000 0.193 237 E C 0.181 176.807 176.600 0.043 0.000 1.049 237 E CA -0.251 56.161 56.400 0.020 0.000 0.870 237 E CB 0.124 29.846 29.700 0.037 0.000 0.944 237 E HN 0.333 nan 8.360 nan 0.000 0.492 238 D N 1.311 121.734 120.400 0.038 0.000 2.493 238 D HA -0.045 4.597 4.640 0.002 0.000 0.240 238 D C -1.602 174.731 176.300 0.054 0.000 1.142 238 D CA -1.311 52.741 54.000 0.088 0.000 0.872 238 D CB 1.085 41.907 40.800 0.038 0.000 1.173 238 D HN -0.172 nan 8.370 nan 0.000 0.467 239 P HA -0.131 nan 4.420 nan 0.000 0.217 239 P C 1.319 178.637 177.300 0.030 0.000 1.150 239 P CA 0.387 63.511 63.100 0.039 0.000 0.832 239 P CB 0.222 31.945 31.700 0.038 0.000 0.787 240 V N -0.351 119.585 119.914 0.037 0.000 2.307 240 V HA -0.205 3.916 4.120 0.002 0.000 0.245 240 V C 2.468 178.571 176.094 0.015 0.000 1.045 240 V CA 1.558 63.873 62.300 0.025 0.000 1.024 240 V CB -1.228 30.612 31.823 0.028 0.000 0.651 240 V HN 0.046 nan 8.190 nan 0.000 0.449 241 L N -0.800 120.425 121.223 0.002 0.000 2.046 241 L HA -0.223 4.118 4.340 0.002 0.000 0.208 241 L C 2.628 179.501 176.870 0.006 0.000 1.077 241 L CA 1.568 56.404 54.840 -0.007 0.000 0.747 241 L CB -0.817 41.218 42.059 -0.041 0.000 0.896 241 L HN 0.382 nan 8.230 nan 0.000 0.432 242 C N -0.282 119.021 119.300 0.004 0.000 2.440 242 C HA -0.081 4.381 4.460 0.002 0.000 0.278 242 C C 3.136 178.126 174.990 0.001 0.000 1.295 242 C CA 0.636 59.655 59.018 0.002 0.000 1.738 242 C CB -0.992 26.751 27.740 0.004 0.000 1.987 242 C HN 0.607 nan 8.230 nan 0.000 0.492 243 A N 0.306 123.129 122.820 0.004 0.000 1.898 243 A HA -0.040 4.281 4.320 0.002 0.000 0.216 243 A C 2.097 179.677 177.584 -0.007 0.000 1.181 243 A CA 1.249 53.283 52.037 -0.005 0.000 0.620 243 A CB -0.532 18.468 19.000 -0.001 0.000 0.819 243 A HN 0.594 nan 8.150 nan 0.000 0.442 244 L N -0.748 120.489 121.223 0.024 0.000 2.046 244 L HA -0.184 4.157 4.340 0.002 0.000 0.208 244 L C 3.109 180.035 176.870 0.093 0.000 1.077 244 L CA 1.006 55.893 54.840 0.077 0.000 0.747 244 L CB -0.570 41.569 42.059 0.132 0.000 0.896 244 L HN 0.438 nan 8.230 nan 0.000 0.432 245 A N 0.003 122.849 122.820 0.044 0.000 1.883 245 A HA -0.234 4.087 4.320 0.002 0.000 0.217 245 A C 2.370 179.943 177.584 -0.019 0.000 1.186 245 A CA 1.741 53.782 52.037 0.008 0.000 0.624 245 A CB -0.383 18.612 19.000 -0.007 0.000 0.822 245 A HN 0.278 nan 8.150 nan 0.000 0.444 246 K N -0.512 119.871 120.400 -0.029 0.000 2.057 246 K HA -0.163 4.158 4.320 0.002 0.000 0.207 246 K C 2.257 178.809 176.600 -0.081 0.000 1.049 246 K CA 1.564 57.825 56.287 -0.045 0.000 0.931 246 K CB -0.169 32.309 32.500 -0.036 0.000 0.714 246 K HN 0.528 nan 8.250 nan 0.000 0.440 247 K N 0.357 120.678 120.400 -0.132 0.000 2.063 247 K HA -0.188 4.133 4.320 0.002 0.000 0.208 247 K C 1.530 177.932 176.600 -0.330 0.000 1.048 247 K CA 1.474 57.609 56.287 -0.253 0.000 0.928 247 K CB -0.007 32.271 32.500 -0.371 0.000 0.713 247 K HN 0.291 nan 8.250 nan 0.000 0.442 248 H N 0.306 119.326 119.070 -0.083 0.000 2.539 248 H HA 0.140 4.697 4.556 0.002 0.000 0.269 248 H C 0.002 175.239 175.328 -0.152 0.000 0.980 248 H CA 0.417 56.386 56.048 -0.131 0.000 1.152 248 H CB 0.461 30.083 29.762 -0.233 0.000 1.407 248 H HN 0.185 nan 8.280 nan 0.000 0.564 249 K N 0.934 121.312 120.400 -0.037 0.000 3.096 249 K HA -0.171 4.150 4.320 0.002 0.000 0.266 249 K C 0.219 176.771 176.600 -0.080 0.000 1.043 249 K CA 0.364 56.623 56.287 -0.048 0.000 0.758 249 K CB -0.401 32.079 32.500 -0.034 0.000 1.260 249 K HN 0.217 nan 8.250 nan 0.000 0.481 250 R N -0.303 120.131 120.500 -0.110 0.000 3.287 250 R HA 0.478 4.819 4.340 0.002 0.000 0.221 250 R C 0.703 176.954 176.300 -0.081 0.000 1.684 250 R CA 0.072 56.075 56.100 -0.162 0.000 0.976 250 R CB 0.259 30.327 30.300 -0.387 0.000 2.102 250 R HN 0.286 nan 8.270 nan 0.000 0.541 251 T N -1.950 112.567 114.554 -0.062 0.000 2.906 251 T HA 0.364 4.715 4.350 0.002 0.000 0.295 251 T C -2.204 172.494 174.700 -0.004 0.000 1.075 251 T CA -1.726 60.362 62.100 -0.020 0.000 1.005 251 T CB 2.565 71.433 68.868 -0.001 0.000 1.136 251 T HN 0.139 nan 8.240 nan 0.000 0.498 252 P HA -0.071 nan 4.420 nan 0.000 0.216 252 P C 1.621 178.928 177.300 0.013 0.000 1.150 252 P CA 1.502 64.603 63.100 0.001 0.000 0.837 252 P CB -0.374 31.318 31.700 -0.014 0.000 0.786 253 A N 0.101 122.932 122.820 0.017 0.000 1.883 253 A HA -0.157 4.164 4.320 0.002 0.000 0.217 253 A C 2.417 180.042 177.584 0.069 0.000 1.186 253 A CA 1.469 53.526 52.037 0.033 0.000 0.624 253 A CB -1.658 17.364 19.000 0.037 0.000 0.822 253 A HN 0.132 nan 8.150 nan 0.000 0.444 254 L N -0.238 121.037 121.223 0.087 0.000 2.083 254 L HA -0.184 4.157 4.340 0.002 0.000 0.209 254 L C 2.392 179.418 176.870 0.260 0.000 1.083 254 L CA 0.739 55.682 54.840 0.171 0.000 0.752 254 L CB -0.421 41.738 42.059 0.167 0.000 0.899 254 L HN 0.348 nan 8.230 nan 0.000 0.433 255 I N 0.087 120.769 120.570 0.188 0.000 2.179 255 I HA -0.258 3.913 4.170 0.002 0.000 0.242 255 I C 2.831 179.039 176.117 0.151 0.000 1.088 255 I CA 1.654 63.074 61.300 0.200 0.000 1.357 255 I CB -1.560 36.508 38.000 0.113 0.000 1.051 255 I HN 0.188 nan 8.210 nan 0.000 0.409 256 A N 0.990 123.867 122.820 0.096 0.000 1.933 256 A HA -0.140 4.181 4.320 0.002 0.000 0.218 256 A C 2.414 180.085 177.584 0.144 0.000 1.175 256 A CA 1.278 53.374 52.037 0.098 0.000 0.628 256 A CB -0.755 18.273 19.000 0.046 0.000 0.814 256 A HN 0.408 nan 8.150 nan 0.000 0.444 257 L N -1.535 119.747 121.223 0.098 0.000 2.072 257 L HA -0.111 4.230 4.340 0.002 0.000 0.205 257 L C 2.729 179.597 176.870 -0.003 0.000 1.079 257 L CA 1.548 56.416 54.840 0.047 0.000 0.752 257 L CB -0.419 41.643 42.059 0.006 0.000 0.906 257 L HN 0.330 nan 8.230 nan 0.000 0.436 258 R N -0.324 120.166 120.500 -0.017 0.000 2.096 258 R HA -0.234 4.107 4.340 0.002 0.000 0.235 258 R C 2.298 178.585 176.300 -0.022 0.000 1.127 258 R CA 1.395 57.413 56.100 -0.137 0.000 0.968 258 R CB -0.785 29.329 30.300 -0.311 0.000 0.861 258 R HN 0.310 nan 8.270 nan 0.000 0.440 259 Y N 1.001 121.276 120.300 -0.042 0.000 2.114 259 Y HA -0.303 4.248 4.550 0.002 0.000 0.282 259 Y C 1.852 177.737 175.900 -0.026 0.000 1.165 259 Y CA 2.083 60.171 58.100 -0.019 0.000 1.148 259 Y CB -0.225 38.241 38.460 0.011 0.000 0.972 259 Y HN 0.142 nan 8.280 nan 0.000 0.504 260 Q N 0.227 119.979 119.800 -0.080 0.000 2.084 260 Q HA -0.157 4.184 4.340 0.002 0.000 0.202 260 Q C 2.532 178.439 176.000 -0.156 0.000 0.978 260 Q CA 1.765 57.462 55.803 -0.176 0.000 0.844 260 Q CB -0.686 28.035 28.738 -0.028 0.000 0.898 260 Q HN 0.565 nan 8.270 nan 0.000 0.426 261 L N 0.646 121.804 121.223 -0.109 0.000 2.042 261 L HA -0.226 4.115 4.340 0.002 0.000 0.210 261 L C 2.323 179.134 176.870 -0.098 0.000 1.076 261 L CA 1.359 56.147 54.840 -0.087 0.000 0.749 261 L CB -0.458 41.540 42.059 -0.101 0.000 0.893 261 L HN 0.297 nan 8.230 nan 0.000 0.432 262 Q N -0.019 119.705 119.800 -0.128 0.000 2.472 262 Q HA -0.097 4.244 4.340 0.002 0.000 0.208 262 Q C 1.484 177.402 176.000 -0.137 0.000 0.958 262 Q CA 0.421 56.157 55.803 -0.111 0.000 0.932 262 Q CB 0.145 28.829 28.738 -0.089 0.000 1.007 262 Q HN 0.577 nan 8.270 nan 0.000 0.508 263 R N -1.171 119.206 120.500 -0.206 0.000 2.468 263 R HA 0.251 4.592 4.340 0.002 0.000 0.280 263 R C 0.648 176.861 176.300 -0.144 0.000 0.963 263 R CA 0.582 56.557 56.100 -0.208 0.000 1.083 263 R CB 0.300 30.388 30.300 -0.353 0.000 1.200 263 R HN 0.088 nan 8.270 nan 0.000 0.541 264 G N 0.904 109.641 108.800 -0.105 0.000 2.136 264 G HA2 -0.240 3.721 3.960 0.002 0.000 0.242 264 G HA3 -0.240 3.721 3.960 0.002 0.000 0.242 264 G C -0.084 174.784 174.900 -0.053 0.000 0.989 264 G CA 0.134 45.194 45.100 -0.065 0.000 0.682 264 G HN 0.190 nan 8.290 nan 0.000 0.522 265 V N 0.497 120.372 119.914 -0.064 0.000 2.539 265 V HA 0.567 4.689 4.120 0.002 0.000 0.292 265 V C 0.899 176.993 176.094 0.001 0.000 1.045 265 V CA -0.787 61.492 62.300 -0.035 0.000 0.945 265 V CB 1.942 33.729 31.823 -0.060 0.000 0.993 265 V HN 0.196 nan 8.190 nan 0.000 0.464 266 V N 5.273 125.209 119.914 0.037 0.000 2.461 266 V HA 0.312 4.433 4.120 0.002 0.000 0.275 266 V C 0.049 176.185 176.094 0.071 0.000 1.047 266 V CA -0.121 62.223 62.300 0.074 0.000 0.955 266 V CB 1.563 33.455 31.823 0.114 0.000 0.988 266 V HN 0.595 nan 8.190 nan 0.000 0.471 267 V N 7.405 127.354 119.914 0.058 0.000 2.513 267 V HA 0.560 4.682 4.120 0.002 0.000 0.299 267 V C -0.241 175.885 176.094 0.054 0.000 1.035 267 V CA -0.476 61.858 62.300 0.057 0.000 0.889 267 V CB 1.783 33.631 31.823 0.042 0.000 0.988 267 V HN 0.731 nan 8.190 nan 0.000 0.440 268 L N 5.531 126.796 121.223 0.070 0.000 2.375 268 L HA 0.902 5.243 4.340 0.002 0.000 0.268 268 L C 0.034 176.959 176.870 0.092 0.000 1.058 268 L CA -0.562 54.313 54.840 0.059 0.000 0.803 268 L CB 1.716 43.811 42.059 0.061 0.000 1.212 268 L HN 0.750 nan 8.230 nan 0.000 0.451 269 A N 2.185 125.058 122.820 0.088 0.000 2.466 269 A HA 0.427 4.748 4.320 0.002 0.000 0.284 269 A C -1.090 176.443 177.584 -0.085 0.000 1.049 269 A CA -0.658 51.425 52.037 0.077 0.000 0.760 269 A CB 1.439 20.564 19.000 0.208 0.000 1.274 269 A HN 0.526 nan 8.150 nan 0.000 0.412 270 K N 1.555 121.864 120.400 -0.150 0.000 2.201 270 K HA 0.673 4.994 4.320 0.002 0.000 0.278 270 K C -0.894 175.627 176.600 -0.132 0.000 1.027 270 K CA 0.072 56.170 56.287 -0.316 0.000 0.909 270 K CB 1.332 33.661 32.500 -0.285 0.000 1.062 270 K HN 0.763 nan 8.250 nan 0.000 0.465 271 S N 3.897 119.577 115.700 -0.034 0.000 2.543 271 S HA 0.402 4.873 4.470 0.002 0.000 0.271 271 S C -1.105 173.740 174.600 0.408 0.000 1.148 271 S CA -0.553 57.739 58.200 0.153 0.000 0.914 271 S CB 0.508 63.823 63.200 0.192 0.000 1.096 271 S HN 0.521 nan 8.310 nan 0.000 0.471 272 Y N 2.702 123.035 120.300 0.055 0.000 2.555 272 Y HA 0.413 4.964 4.550 0.002 0.000 0.259 272 Y C 0.977 176.903 175.900 0.044 0.000 1.179 272 Y CA -0.749 57.389 58.100 0.063 0.000 1.230 272 Y CB 0.053 38.517 38.460 0.006 0.000 1.146 272 Y HN 0.615 nan 8.280 nan 0.000 0.526 273 N N 1.252 120.066 118.700 0.190 0.000 2.419 273 N HA 0.014 4.755 4.740 0.002 0.000 0.277 273 N C 1.075 176.640 175.510 0.091 0.000 1.006 273 N CA 0.186 53.303 53.050 0.111 0.000 0.923 273 N CB 1.343 39.882 38.487 0.087 0.000 1.140 273 N HN 0.341 nan 8.380 nan 0.000 0.488 274 E N 2.880 123.114 120.200 0.057 0.000 2.070 274 E HA -0.288 4.063 4.350 0.002 0.000 0.197 274 E C 0.891 177.525 176.600 0.057 0.000 1.004 274 E CA 1.882 58.307 56.400 0.041 0.000 0.805 274 E CB 0.278 29.990 29.700 0.020 0.000 0.744 274 E HN 0.632 nan 8.360 nan 0.000 0.451 275 Q N -0.081 119.751 119.800 0.055 0.000 2.123 275 Q HA -0.026 4.315 4.340 0.002 0.000 0.199 275 Q C 2.151 178.199 176.000 0.079 0.000 0.966 275 Q CA 1.250 57.088 55.803 0.058 0.000 0.845 275 Q CB 0.041 28.806 28.738 0.046 0.000 0.907 275 Q HN 0.200 nan 8.270 nan 0.000 0.439 276 R N -0.203 120.350 120.500 0.088 0.000 2.115 276 R HA -0.005 4.336 4.340 0.002 0.000 0.226 276 R C 2.088 178.486 176.300 0.163 0.000 1.100 276 R CA 0.954 57.119 56.100 0.108 0.000 0.980 276 R CB -0.253 30.104 30.300 0.095 0.000 0.875 276 R HN 0.284 nan 8.270 nan 0.000 0.445 277 I N 0.592 121.269 120.570 0.178 0.000 2.179 277 I HA -0.300 3.871 4.170 0.002 0.000 0.242 277 I C 2.373 178.660 176.117 0.283 0.000 1.088 277 I CA 1.506 62.958 61.300 0.254 0.000 1.357 277 I CB -0.186 37.898 38.000 0.139 0.000 1.051 277 I HN 0.126 nan 8.210 nan 0.000 0.409 278 R N 0.084 120.685 120.500 0.168 0.000 2.092 278 R HA -0.199 4.142 4.340 0.002 0.000 0.231 278 R C 2.293 178.665 176.300 0.120 0.000 1.119 278 R CA 1.198 57.377 56.100 0.132 0.000 0.970 278 R CB -0.377 29.973 30.300 0.084 0.000 0.864 278 R HN 0.465 nan 8.270 nan 0.000 0.440 279 Q N 1.248 121.117 119.800 0.115 0.000 2.050 279 Q HA -0.182 4.159 4.340 0.002 0.000 0.202 279 Q C 1.379 177.443 176.000 0.106 0.000 0.980 279 Q CA 1.787 57.648 55.803 0.097 0.000 0.840 279 Q CB -0.065 28.724 28.738 0.084 0.000 0.898 279 Q HN 0.466 nan 8.270 nan 0.000 0.424 280 N N -0.467 118.325 118.700 0.154 0.000 2.223 280 N HA -0.142 4.599 4.740 0.002 0.000 0.185 280 N C 1.644 177.164 175.510 0.016 0.000 1.016 280 N CA 1.229 54.368 53.050 0.148 0.000 0.863 280 N CB 0.068 38.743 38.487 0.314 0.000 0.983 280 N HN 0.143 nan 8.380 nan 0.000 0.429 281 V N 0.198 120.101 119.914 -0.018 0.000 3.141 281 V HA -0.133 3.988 4.120 0.002 0.000 0.265 281 V C 1.522 177.615 176.094 -0.002 0.000 1.126 281 V CA 1.140 63.369 62.300 -0.118 0.000 1.141 281 V CB -0.655 31.115 31.823 -0.089 0.000 0.743 281 V HN 0.287 nan 8.190 nan 0.000 0.492 282 Q N -0.070 119.753 119.800 0.039 0.000 2.515 282 Q HA 0.026 4.368 4.340 0.002 0.000 0.212 282 Q C 2.156 178.216 176.000 0.101 0.000 0.970 282 Q CA 0.620 56.483 55.803 0.100 0.000 0.941 282 Q CB -0.029 28.782 28.738 0.120 0.000 0.998 282 Q HN 0.567 nan 8.270 nan 0.000 0.518 283 V N -0.092 119.755 119.914 -0.111 0.000 2.720 283 V HA -0.210 3.911 4.120 0.002 0.000 0.256 283 V C 0.936 176.721 176.094 -0.516 0.000 1.082 283 V CA 1.509 63.611 62.300 -0.330 0.000 1.101 283 V CB -0.269 31.241 31.823 -0.522 0.000 0.693 283 V HN 0.326 nan 8.190 nan 0.000 0.479 284 F N -0.133 119.773 119.950 -0.073 0.000 2.773 284 F HA 0.248 4.776 4.527 0.002 0.000 0.304 284 F C 1.919 177.696 175.800 -0.038 0.000 1.129 284 F CA 0.094 58.045 58.000 -0.080 0.000 1.378 284 F CB -0.021 38.954 39.000 -0.041 0.000 1.095 284 F HN 0.230 nan 8.300 nan 0.000 0.565 285 E N 0.070 120.361 120.200 0.151 0.000 2.481 285 E HA 0.117 4.469 4.350 0.002 0.000 0.198 285 E C -0.134 176.621 176.600 0.257 0.000 1.027 285 E CA 0.225 56.745 56.400 0.200 0.000 0.900 285 E CB 0.103 29.933 29.700 0.218 0.000 0.993 285 E HN 0.370 nan 8.360 nan 0.000 0.482 286 F N -1.020 118.930 119.950 -0.001 0.000 2.711 286 F HA 0.587 5.115 4.527 0.002 0.000 0.313 286 F C -1.303 174.466 175.800 -0.051 0.000 1.141 286 F CA -1.234 56.743 58.000 -0.038 0.000 0.941 286 F CB 0.952 39.901 39.000 -0.085 0.000 1.349 286 F HN -0.365 nan 8.300 nan 0.000 0.464 287 Q N 1.647 121.413 119.800 -0.058 0.000 2.397 287 Q HA 0.676 5.017 4.340 0.002 0.000 0.275 287 Q C -1.591 174.397 176.000 -0.020 0.000 1.090 287 Q CA -1.075 54.645 55.803 -0.139 0.000 0.809 287 Q CB 3.400 32.106 28.738 -0.054 0.000 1.362 287 Q HN 0.690 nan 8.270 nan 0.000 0.431 288 L N 1.389 122.590 121.223 -0.035 0.000 2.325 288 L HA 0.452 4.793 4.340 0.002 0.000 0.279 288 L C 0.729 177.631 176.870 0.053 0.000 1.054 288 L CA -0.619 54.246 54.840 0.042 0.000 0.804 288 L CB 1.348 43.451 42.059 0.073 0.000 1.200 288 L HN 0.756 nan 8.230 nan 0.000 0.436 289 T N -2.092 112.514 114.554 0.085 0.000 2.754 289 T HA 0.073 4.424 4.350 0.002 0.000 0.286 289 T C 1.304 176.043 174.700 0.065 0.000 0.997 289 T CA -0.144 61.999 62.100 0.072 0.000 0.982 289 T CB 1.190 70.109 68.868 0.084 0.000 1.027 289 T HN 0.717 nan 8.240 nan 0.000 0.529 290 S N 0.031 115.761 115.700 0.051 0.000 2.382 290 S HA -0.140 4.331 4.470 0.002 0.000 0.228 290 S C 1.672 176.305 174.600 0.055 0.000 1.027 290 S CA 0.771 58.999 58.200 0.046 0.000 0.991 290 S CB -0.626 62.593 63.200 0.032 0.000 0.823 290 S HN 0.714 nan 8.310 nan 0.000 0.469 291 E N 1.588 121.821 120.200 0.056 0.000 2.106 291 E HA -0.072 4.279 4.350 0.002 0.000 0.192 291 E C 2.131 178.771 176.600 0.068 0.000 0.984 291 E CA 1.195 57.627 56.400 0.055 0.000 0.806 291 E CB -0.360 29.369 29.700 0.049 0.000 0.750 291 E HN 0.777 nan 8.360 nan 0.000 0.458 292 E N 0.045 120.298 120.200 0.087 0.000 2.072 292 E HA -0.115 4.236 4.350 0.002 0.000 0.191 292 E C 2.090 178.754 176.600 0.106 0.000 0.985 292 E CA 0.771 57.233 56.400 0.103 0.000 0.801 292 E CB -0.038 29.748 29.700 0.143 0.000 0.750 292 E HN 0.141 nan 8.360 nan 0.000 0.452 293 M N 0.829 120.503 119.600 0.123 0.000 2.108 293 M HA -0.166 4.315 4.480 0.002 0.000 0.261 293 M C 1.995 178.390 176.300 0.158 0.000 1.066 293 M CA 1.579 56.989 55.300 0.182 0.000 1.107 293 M CB -0.692 31.994 32.600 0.143 0.000 1.356 293 M HN -0.003 nan 8.290 nan 0.000 0.406 294 K N 0.036 120.494 120.400 0.097 0.000 2.057 294 K HA -0.069 4.252 4.320 0.002 0.000 0.207 294 K C 2.119 178.749 176.600 0.051 0.000 1.049 294 K CA 1.426 57.756 56.287 0.071 0.000 0.931 294 K CB -0.257 32.272 32.500 0.049 0.000 0.714 294 K HN 0.301 nan 8.250 nan 0.000 0.440 295 A N 1.392 124.239 122.820 0.044 0.000 1.902 295 A HA -0.164 4.157 4.320 0.002 0.000 0.217 295 A C 2.103 179.682 177.584 -0.008 0.000 1.181 295 A CA 1.407 53.458 52.037 0.023 0.000 0.623 295 A CB -0.596 18.421 19.000 0.029 0.000 0.818 295 A HN 0.193 nan 8.150 nan 0.000 0.443 296 I N -0.238 120.305 120.570 -0.045 0.000 2.315 296 I HA -0.193 3.978 4.170 0.002 0.000 0.248 296 I C 1.674 177.663 176.117 -0.213 0.000 1.117 296 I CA 1.198 62.365 61.300 -0.221 0.000 1.404 296 I CB -0.480 37.242 38.000 -0.463 0.000 1.071 296 I HN 0.197 nan 8.210 nan 0.000 0.419 297 D N 1.229 121.621 120.400 -0.014 0.000 2.182 297 D HA -0.148 4.493 4.640 0.002 0.000 0.201 297 D C 2.213 178.529 176.300 0.027 0.000 0.986 297 D CA 1.548 55.593 54.000 0.076 0.000 0.847 297 D CB -0.473 40.397 40.800 0.116 0.000 0.942 297 D HN 0.417 nan 8.370 nan 0.000 0.467 298 G N 0.277 109.085 108.800 0.015 0.000 2.559 298 G HA2 -0.134 3.827 3.960 0.002 0.000 0.216 298 G HA3 -0.134 3.827 3.960 0.002 0.000 0.216 298 G C 1.585 176.499 174.900 0.023 0.000 1.126 298 G CA 0.032 45.141 45.100 0.015 0.000 0.778 298 G HN 0.281 nan 8.290 nan 0.000 0.543 299 L N -0.049 121.196 121.223 0.037 0.000 2.478 299 L HA 0.100 4.441 4.340 0.002 0.000 0.223 299 L C 1.037 177.987 176.870 0.134 0.000 1.140 299 L CA -0.446 54.462 54.840 0.115 0.000 0.842 299 L CB -0.480 41.692 42.059 0.188 0.000 0.953 299 L HN 0.060 nan 8.230 nan 0.000 0.452 300 N N 2.120 120.867 118.700 0.078 0.000 2.294 300 N HA -0.129 4.613 4.740 0.002 0.000 0.263 300 N C 0.717 176.239 175.510 0.020 0.000 1.281 300 N CA 0.600 53.686 53.050 0.059 0.000 0.846 300 N CB 0.315 38.802 38.487 -0.001 0.000 1.061 300 N HN 0.283 nan 8.380 nan 0.000 0.478 301 R N 1.643 122.160 120.500 0.030 0.000 2.548 301 R HA 0.181 4.522 4.340 0.002 0.000 0.449 301 R C -0.061 176.250 176.300 0.018 0.000 0.928 301 R CA -0.564 55.515 56.100 -0.035 0.000 1.107 301 R CB -0.778 29.418 30.300 -0.174 0.000 1.557 301 R HN 0.438 nan 8.270 nan 0.000 0.584 302 N N 0.425 119.200 118.700 0.124 0.000 2.754 302 N HA -0.138 4.604 4.740 0.002 0.000 0.248 302 N C -1.273 174.361 175.510 0.207 0.000 1.093 302 N CA 0.848 54.051 53.050 0.255 0.000 0.699 302 N CB -0.855 37.709 38.487 0.127 0.000 1.016 302 N HN 0.295 nan 8.380 nan 0.000 0.552 303 V N 1.460 121.479 119.914 0.176 0.000 2.304 303 V HA 0.249 4.371 4.120 0.002 0.000 0.269 303 V C 0.912 176.803 176.094 -0.339 0.000 1.036 303 V CA -0.473 61.763 62.300 -0.106 0.000 0.840 303 V CB 1.000 32.724 31.823 -0.164 0.000 1.036 303 V HN 0.218 nan 8.190 nan 0.000 0.466 304 R N 3.628 123.797 120.500 -0.551 0.000 2.204 304 R HA 0.288 4.629 4.340 0.002 0.000 0.341 304 R C 0.135 176.213 176.300 -0.369 0.000 1.035 304 R CA -0.361 55.291 56.100 -0.747 0.000 0.887 304 R CB 0.533 30.284 30.300 -0.915 0.000 1.114 304 R HN 0.640 nan 8.270 nan 0.000 0.473 305 Y N 2.982 123.239 120.300 -0.072 0.000 2.200 305 Y HA -0.091 4.460 4.550 0.002 0.000 0.290 305 Y C 0.679 176.601 175.900 0.036 0.000 1.137 305 Y CA 0.760 58.855 58.100 -0.008 0.000 1.163 305 Y CB 0.331 38.782 38.460 -0.016 0.000 0.988 305 Y HN 0.366 nan 8.280 nan 0.000 0.518 306 L N 1.138 122.482 121.223 0.202 0.000 2.297 306 L HA 0.210 4.551 4.340 0.002 0.000 0.277 306 L C 1.178 178.190 176.870 0.236 0.000 1.040 306 L CA -0.120 54.879 54.840 0.264 0.000 0.867 306 L CB 0.399 42.671 42.059 0.356 0.000 1.244 306 L HN 0.228 nan 8.230 nan 0.000 0.433 307 T N -0.163 114.569 114.554 0.297 0.000 3.051 307 T HA 0.045 4.396 4.350 0.002 0.000 0.255 307 T C 1.016 176.154 174.700 0.730 0.000 1.085 307 T CA -0.106 62.258 62.100 0.438 0.000 1.109 307 T CB -0.091 68.986 68.868 0.349 0.000 0.921 307 T HN 0.243 nan 8.240 nan 0.000 0.488 308 L N 2.915 124.481 121.223 0.572 0.000 3.742 308 L HA -0.166 4.175 4.340 0.002 0.000 0.431 308 L C 0.805 178.000 176.870 0.540 0.000 1.220 308 L CA 0.910 56.074 54.840 0.540 0.000 0.863 308 L CB -2.062 40.237 42.059 0.400 0.000 1.751 308 L HN 0.593 nan 8.230 nan 0.000 0.922 309 D N -0.934 119.683 120.400 0.362 0.000 2.363 309 D HA -0.095 4.547 4.640 0.002 0.000 0.226 309 D C 1.737 178.034 176.300 -0.004 0.000 1.020 309 D CA 0.953 55.051 54.000 0.164 0.000 0.892 309 D CB -0.328 40.547 40.800 0.124 0.000 0.900 309 D HN 0.710 nan 8.370 nan 0.000 0.531 310 I N -3.580 116.944 120.570 -0.075 0.000 2.756 310 I HA -0.021 4.150 4.170 0.002 0.000 0.262 310 I C 0.783 176.770 176.117 -0.217 0.000 1.225 310 I CA 0.670 61.826 61.300 -0.239 0.000 1.472 310 I CB -0.571 37.184 38.000 -0.407 0.000 1.094 310 I HN -0.244 nan 8.210 nan 0.000 0.454 311 F N 2.151 122.248 119.950 0.245 0.000 2.693 311 F HA 0.524 5.052 4.527 0.002 0.000 0.303 311 F C 1.553 177.438 175.800 0.143 0.000 1.097 311 F CA -0.674 57.568 58.000 0.402 0.000 1.330 311 F CB -0.597 38.676 39.000 0.455 0.000 1.067 311 F HN -0.006 nan 8.300 nan 0.000 0.565 312 A N -0.073 122.642 122.820 -0.175 0.000 2.407 312 A HA 0.599 4.920 4.320 0.002 0.000 0.248 312 A C 1.275 178.673 177.584 -0.308 0.000 1.082 312 A CA 0.754 52.372 52.037 -0.698 0.000 0.785 312 A CB -0.123 18.383 19.000 -0.824 0.000 1.020 312 A HN 0.661 nan 8.150 nan 0.000 0.489 313 G N 1.196 109.823 108.800 -0.289 0.000 3.246 313 G HA2 -0.068 3.893 3.960 0.002 0.000 0.196 313 G HA3 -0.068 3.893 3.960 0.002 0.000 0.196 313 G C -2.233 172.523 174.900 -0.240 0.000 2.019 313 G CA -0.076 44.879 45.100 -0.242 0.000 1.385 313 G HN 0.811 nan 8.290 nan 0.000 0.484 314 P HA 0.297 nan 4.420 nan 0.000 0.268 314 P C -1.844 175.377 177.300 -0.132 0.000 1.208 314 P CA -0.787 62.149 63.100 -0.273 0.000 0.777 314 P CB 0.657 32.137 31.700 -0.366 0.000 0.875 315 P HA -0.129 nan 4.420 nan 0.000 0.220 315 P C 0.628 177.854 177.300 -0.125 0.000 1.148 315 P CA 1.302 64.345 63.100 -0.096 0.000 0.803 315 P CB 0.012 31.653 31.700 -0.098 0.000 0.782 316 N N -1.505 117.102 118.700 -0.154 0.000 2.515 316 N HA -0.086 4.655 4.740 0.002 0.000 0.185 316 N C 0.353 175.697 175.510 -0.277 0.000 1.109 316 N CA 0.026 52.928 53.050 -0.247 0.000 0.903 316 N CB -0.913 37.413 38.487 -0.269 0.000 0.969 316 N HN 0.301 nan 8.380 nan 0.000 0.450 317 Y N 3.504 123.654 120.300 -0.251 0.000 2.721 317 Y HA 0.022 4.574 4.550 0.002 0.000 0.329 317 Y C -1.293 174.412 175.900 -0.325 0.000 1.211 317 Y CA -1.105 56.856 58.100 -0.232 0.000 1.512 317 Y CB 0.984 39.403 38.460 -0.069 0.000 1.249 317 Y HN 0.076 nan 8.280 nan 0.000 0.549 318 P HA -0.005 nan 4.420 nan 0.000 0.245 318 P C 0.279 177.243 177.300 -0.561 0.000 1.203 318 P CA 0.931 63.509 63.100 -0.870 0.000 0.792 318 P CB 0.115 31.194 31.700 -1.034 0.000 0.997 319 F N 0.245 119.848 119.950 -0.578 0.000 2.664 319 F HA 0.117 4.645 4.527 0.002 0.000 0.303 319 F C 2.006 177.850 175.800 0.074 0.000 1.092 319 F CA -0.197 57.709 58.000 -0.158 0.000 1.305 319 F CB -0.062 38.888 39.000 -0.085 0.000 1.054 319 F HN -0.090 nan 8.300 nan 0.000 0.565 320 S N -1.890 113.951 115.700 0.235 0.000 2.425 320 S HA -0.028 4.443 4.470 0.002 0.000 0.225 320 S C 0.453 175.132 174.600 0.131 0.000 1.024 320 S CA 0.023 58.360 58.200 0.228 0.000 0.951 320 S CB -0.197 63.134 63.200 0.218 0.000 0.796 320 S HN 0.077 nan 8.310 nan 0.000 0.498 321 D N 1.860 122.304 120.400 0.072 0.000 2.361 321 D HA 0.123 4.764 4.640 0.002 0.000 0.239 321 D C 1.221 177.569 176.300 0.081 0.000 1.200 321 D CA -0.125 53.892 54.000 0.028 0.000 0.915 321 D CB 0.395 41.160 40.800 -0.058 0.000 1.170 321 D HN 0.320 nan 8.370 nan 0.000 0.444 322 E N 0.281 120.522 120.200 0.070 0.000 2.058 322 E HA -0.192 4.159 4.350 0.002 0.000 0.194 322 E C -0.144 176.601 176.600 0.243 0.000 0.997 322 E CA 1.365 57.855 56.400 0.149 0.000 0.801 322 E CB 0.191 29.998 29.700 0.179 0.000 0.746 322 E HN 0.601 nan 8.360 nan 0.000 0.450 323 Y N 0.000 120.319 120.300 0.031 0.000 2.660 323 Y HA 0.000 4.551 4.550 0.002 0.000 0.201 323 Y CA 0.000 58.115 58.100 0.025 0.000 1.940 323 Y CB 0.000 38.432 38.460 -0.047 0.000 1.050 323 Y HN 0.000 nan 8.280 nan 0.000 0.758