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 1jud_1_A DATA FIRST_RESID 3 DATA SEQUENCE YIKGIAFDLY GTLFDVHSVV GRCDEAFPGR GREISALWRQ KQLEYTWLRS DATA SEQUENCE LMNRYVNFQQ ATEDALRFTC RHLGLDLDAR TRSTLCDAYL RLAPFSEVPD DATA SEQUENCE SLRELKRRGL KLAILSNGSP QSIDAVVSHA GLRDGFDHLL SVDPVQVYKP DATA SEQUENCE DNRVYELAEQ ALGLDRSAIL FVSSNAWDAT GARYFGFPTC WINRTGNVFE DATA SEQUENCE EMGQTPDWEV TSLRAVVELF 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 Y HA 0.000 nan 4.550 nan 0.000 0.201 3 Y C 0.000 175.977 175.900 0.128 0.000 1.272 3 Y CA 0.000 58.160 58.100 0.100 0.000 1.940 3 Y CB 0.000 38.513 38.460 0.087 0.000 1.050 4 I N 4.106 124.779 120.570 0.173 0.000 2.396 4 I HA 0.285 4.451 4.170 -0.007 0.000 0.289 4 I C 0.368 176.591 176.117 0.177 0.000 1.056 4 I CA -0.362 61.064 61.300 0.210 0.000 1.365 4 I CB 1.397 39.587 38.000 0.318 0.000 1.407 4 I HN 0.767 nan 8.210 nan 0.000 0.509 5 K N 4.153 124.623 120.400 0.117 0.000 2.355 5 K HA 0.316 4.632 4.320 -0.007 0.000 0.198 5 K C 0.673 177.294 176.600 0.036 0.000 1.039 5 K CA 0.104 56.431 56.287 0.068 0.000 1.075 5 K CB 1.505 34.046 32.500 0.067 0.000 0.870 5 K HN 0.772 nan 8.250 nan 0.000 0.540 6 G N 0.542 109.369 108.800 0.044 0.000 2.692 6 G HA2 0.662 4.618 3.960 -0.007 0.000 0.291 6 G HA3 0.662 4.618 3.960 -0.007 0.000 0.291 6 G C -1.441 173.434 174.900 -0.041 0.000 1.423 6 G CA -0.604 44.501 45.100 0.007 0.000 0.843 6 G HN -0.019 nan 8.290 nan 0.000 0.486 7 I N 0.574 121.070 120.570 -0.123 0.000 2.533 7 I HA 0.562 4.728 4.170 -0.007 0.000 0.290 7 I C 0.032 175.918 176.117 -0.385 0.000 1.056 7 I CA -1.007 60.107 61.300 -0.310 0.000 1.057 7 I CB 2.339 40.041 38.000 -0.497 0.000 1.240 7 I HN 0.643 nan 8.210 nan 0.000 0.423 8 A N 6.546 129.079 122.820 -0.477 0.000 2.258 8 A HA 0.769 5.085 4.320 -0.007 0.000 0.316 8 A C -1.096 176.109 177.584 -0.633 0.000 1.279 8 A CA -0.194 51.577 52.037 -0.443 0.000 0.876 8 A CB 0.192 18.930 19.000 -0.437 0.000 1.170 8 A HN 0.485 nan 8.150 nan 0.000 0.520 9 F N 0.940 120.752 119.950 -0.230 0.000 2.432 9 F HA 0.431 4.951 4.527 -0.011 0.000 0.329 9 F C 0.596 176.231 175.800 -0.274 0.000 1.076 9 F CA -0.312 57.557 58.000 -0.218 0.000 1.018 9 F CB 1.481 40.459 39.000 -0.038 0.000 1.201 9 F HN 0.586 nan 8.300 nan 0.000 0.489 10 D N 0.805 121.214 120.400 0.015 0.000 2.340 10 D HA 0.286 4.922 4.640 -0.007 0.000 0.251 10 D C 0.356 176.651 176.300 -0.009 0.000 1.080 10 D CA -0.220 53.749 54.000 -0.052 0.000 0.971 10 D CB 1.602 42.388 40.800 -0.025 0.000 1.137 10 D HN 0.364 nan 8.370 nan 0.000 0.475 11 L N 1.785 122.941 121.223 -0.110 0.000 2.296 11 L HA 0.234 4.570 4.340 -0.007 0.000 0.193 11 L C -0.175 176.740 176.870 0.075 0.000 1.123 11 L CA 0.868 55.632 54.840 -0.126 0.000 0.805 11 L CB -0.481 41.272 42.059 -0.509 0.000 1.004 11 L HN 0.366 nan 8.230 nan 0.000 0.478 12 Y N 0.693 121.108 120.300 0.191 0.000 2.393 12 Y HA 0.483 5.030 4.550 -0.006 0.000 0.338 12 Y C 1.389 177.438 175.900 0.247 0.000 1.029 12 Y CA -0.675 57.561 58.100 0.228 0.000 1.239 12 Y CB 0.109 38.678 38.460 0.180 0.000 1.170 12 Y HN 0.411 nan 8.280 nan 0.000 0.515 13 G N 1.859 110.961 108.800 0.502 0.000 2.268 13 G HA2 -0.330 3.626 3.960 -0.007 0.000 0.240 13 G HA3 -0.330 3.626 3.960 -0.007 0.000 0.240 13 G C 1.032 176.166 174.900 0.390 0.000 1.010 13 G CA 0.631 46.016 45.100 0.475 0.000 0.618 13 G HN 0.585 nan 8.290 nan 0.000 0.516 14 T N 0.177 114.922 114.554 0.319 0.000 2.988 14 T HA 0.388 4.734 4.350 -0.007 0.000 0.240 14 T C 2.331 177.143 174.700 0.187 0.000 1.014 14 T CA 1.278 63.481 62.100 0.172 0.000 1.155 14 T CB 0.066 69.021 68.868 0.144 0.000 0.872 14 T HN 0.241 nan 8.240 nan 0.000 0.440 15 L N -1.388 119.940 121.223 0.174 0.000 2.433 15 L HA 0.422 4.758 4.340 -0.007 0.000 0.200 15 L C -0.236 176.446 176.870 -0.313 0.000 1.059 15 L CA 0.225 54.997 54.840 -0.113 0.000 0.835 15 L CB 0.246 42.100 42.059 -0.341 0.000 1.076 15 L HN 0.140 nan 8.230 nan 0.000 0.481 16 F N 0.161 120.181 119.950 0.117 0.000 2.422 16 F HA 0.291 4.811 4.527 -0.010 0.000 0.333 16 F C 0.154 175.800 175.800 -0.256 0.000 1.095 16 F CA -0.971 56.983 58.000 -0.076 0.000 1.038 16 F CB 0.866 39.924 39.000 0.097 0.000 1.156 16 F HN -0.185 nan 8.300 nan 0.000 0.483 17 D N 1.697 121.802 120.400 -0.492 0.000 2.295 17 D HA 0.188 4.824 4.640 -0.007 0.000 0.248 17 D C 0.761 177.021 176.300 -0.066 0.000 1.154 17 D CA -0.092 53.626 54.000 -0.470 0.000 0.857 17 D CB 1.685 42.111 40.800 -0.624 0.000 1.117 17 D HN 0.373 nan 8.370 nan 0.000 0.468 18 V N 2.535 122.472 119.914 0.039 0.000 3.541 18 V HA -0.001 4.115 4.120 -0.007 0.000 0.267 18 V C 1.949 178.031 176.094 -0.021 0.000 1.213 18 V CA 0.690 62.975 62.300 -0.025 0.000 1.149 18 V CB -0.781 31.038 31.823 -0.006 0.000 0.822 18 V HN 0.724 nan 8.190 nan 0.000 0.462 19 H N 0.876 119.919 119.070 -0.046 0.000 2.492 19 H HA -0.195 4.356 4.556 -0.007 0.000 0.296 19 H C 2.381 177.674 175.328 -0.058 0.000 1.095 19 H CA 1.417 57.448 56.048 -0.029 0.000 1.281 19 H CB 0.211 29.975 29.762 0.004 0.000 1.374 19 H HN 0.584 nan 8.280 nan 0.000 0.545 20 S N -0.319 115.260 115.700 -0.201 0.000 2.370 20 S HA -0.121 4.345 4.470 -0.007 0.000 0.226 20 S C 2.258 176.708 174.600 -0.250 0.000 1.033 20 S CA 1.308 59.356 58.200 -0.254 0.000 1.011 20 S CB -0.420 62.675 63.200 -0.174 0.000 0.852 20 S HN 0.323 nan 8.310 nan 0.000 0.457 21 V N 1.583 121.332 119.914 -0.276 0.000 2.490 21 V HA -0.121 3.995 4.120 -0.007 0.000 0.250 21 V C 2.441 178.463 176.094 -0.121 0.000 1.061 21 V CA 1.636 63.761 62.300 -0.292 0.000 1.064 21 V CB -0.767 30.706 31.823 -0.583 0.000 0.670 21 V HN 0.422 nan 8.190 nan 0.000 0.461 22 V N 1.140 121.001 119.914 -0.088 0.000 2.287 22 V HA -0.214 3.902 4.120 -0.007 0.000 0.248 22 V C 2.642 178.722 176.094 -0.023 0.000 1.053 22 V CA 2.331 64.635 62.300 0.006 0.000 1.027 22 V CB -1.439 30.441 31.823 0.096 0.000 0.646 22 V HN 0.604 nan 8.190 nan 0.000 0.447 23 G N -0.478 108.247 108.800 -0.125 0.000 2.402 23 G HA2 -0.300 3.656 3.960 -0.007 0.000 0.216 23 G HA3 -0.300 3.656 3.960 -0.007 0.000 0.216 23 G C 1.698 176.561 174.900 -0.062 0.000 1.162 23 G CA 0.869 45.906 45.100 -0.104 0.000 0.777 23 G HN 0.445 nan 8.290 nan 0.000 0.539 24 R N -0.636 119.820 120.500 -0.075 0.000 2.152 24 R HA -0.029 4.306 4.340 -0.007 0.000 0.232 24 R C 2.368 178.663 176.300 -0.007 0.000 1.117 24 R CA 1.363 57.432 56.100 -0.052 0.000 0.981 24 R CB -0.514 29.744 30.300 -0.071 0.000 0.870 24 R HN 0.380 nan 8.270 nan 0.000 0.451 25 C N -0.319 119.006 119.300 0.042 0.000 2.486 25 C HA -0.000 4.456 4.460 -0.007 0.000 0.279 25 C C 2.127 177.186 174.990 0.115 0.000 1.302 25 C CA 0.739 59.828 59.018 0.119 0.000 1.720 25 C CB -0.611 27.233 27.740 0.174 0.000 2.030 25 C HN 0.586 nan 8.230 nan 0.000 0.490 26 D N 0.549 120.993 120.400 0.072 0.000 2.218 26 D HA -0.123 4.513 4.640 -0.007 0.000 0.204 26 D C 2.091 178.402 176.300 0.018 0.000 0.976 26 D CA 1.098 55.136 54.000 0.063 0.000 0.853 26 D CB -0.066 40.760 40.800 0.044 0.000 0.939 26 D HN 0.555 nan 8.370 nan 0.000 0.481 27 E N -0.354 119.834 120.200 -0.020 0.000 2.152 27 E HA -0.073 4.273 4.350 -0.007 0.000 0.192 27 E C 2.020 178.547 176.600 -0.121 0.000 0.983 27 E CA 0.781 57.147 56.400 -0.058 0.000 0.818 27 E CB -0.019 29.643 29.700 -0.062 0.000 0.758 27 E HN 0.315 nan 8.360 nan 0.000 0.467 28 A N 0.807 123.526 122.820 -0.169 0.000 1.898 28 A HA -0.020 4.295 4.320 -0.007 0.000 0.214 28 A C 0.641 177.811 177.584 -0.691 0.000 1.183 28 A CA 0.804 52.578 52.037 -0.438 0.000 0.622 28 A CB 0.032 18.751 19.000 -0.468 0.000 0.824 28 A HN 0.144 nan 8.150 nan 0.000 0.444 29 F N -0.217 119.714 119.950 -0.032 0.000 2.564 29 F HA 0.377 4.900 4.527 -0.007 0.000 0.368 29 F C -2.771 173.018 175.800 -0.018 0.000 1.127 29 F CA -2.896 55.087 58.000 -0.029 0.000 1.170 29 F CB 1.078 40.056 39.000 -0.035 0.000 1.397 29 F HN -0.082 nan 8.300 nan 0.000 0.493 30 P HA 0.114 nan 4.420 nan 0.000 0.258 30 P C 0.976 178.317 177.300 0.068 0.000 1.172 30 P CA 1.389 64.521 63.100 0.053 0.000 0.762 30 P CB 0.616 32.328 31.700 0.021 0.000 0.764 31 G N 3.733 112.569 108.800 0.059 0.000 2.241 31 G HA2 -0.284 3.672 3.960 -0.007 0.000 0.244 31 G HA3 -0.284 3.672 3.960 -0.007 0.000 0.244 31 G C 1.241 176.177 174.900 0.059 0.000 0.998 31 G CA -0.259 44.872 45.100 0.052 0.000 0.621 31 G HN 0.495 nan 8.290 nan 0.000 0.519 32 R N 1.040 121.588 120.500 0.081 0.000 2.265 32 R HA 0.205 4.540 4.340 -0.007 0.000 0.194 32 R C 2.657 179.005 176.300 0.081 0.000 0.931 32 R CA 1.114 57.255 56.100 0.068 0.000 1.032 32 R CB -0.723 29.609 30.300 0.054 0.000 0.980 32 R HN 0.490 nan 8.270 nan 0.000 0.497 33 G N 2.316 111.177 108.800 0.102 0.000 2.703 33 G HA2 -0.373 3.583 3.960 -0.007 0.000 0.222 33 G HA3 -0.373 3.583 3.960 -0.007 0.000 0.222 33 G C 1.540 176.503 174.900 0.105 0.000 1.183 33 G CA 1.229 46.393 45.100 0.106 0.000 0.775 33 G HN 0.308 nan 8.290 nan 0.000 0.615 34 R N 0.283 120.839 120.500 0.093 0.000 2.096 34 R HA 0.000 4.336 4.340 -0.007 0.000 0.235 34 R C 2.659 179.014 176.300 0.092 0.000 1.127 34 R CA 1.468 57.625 56.100 0.095 0.000 0.968 34 R CB -0.268 30.081 30.300 0.083 0.000 0.861 34 R HN 0.548 nan 8.270 nan 0.000 0.440 35 E N 0.509 120.755 120.200 0.077 0.000 2.028 35 E HA -0.164 4.182 4.350 -0.007 0.000 0.191 35 E C 2.050 178.699 176.600 0.081 0.000 0.988 35 E CA 1.164 57.605 56.400 0.069 0.000 0.799 35 E CB -0.094 29.633 29.700 0.045 0.000 0.755 35 E HN 0.285 nan 8.360 nan 0.000 0.447 36 I N 1.463 122.077 120.570 0.074 0.000 2.127 36 I HA -0.313 3.853 4.170 -0.007 0.000 0.241 36 I C 2.759 179.004 176.117 0.214 0.000 1.075 36 I CA 1.566 62.916 61.300 0.083 0.000 1.334 36 I CB -0.565 37.463 38.000 0.047 0.000 1.040 36 I HN 0.153 nan 8.210 nan 0.000 0.405 37 S N 1.298 117.140 115.700 0.237 0.000 2.382 37 S HA -0.134 4.332 4.470 -0.007 0.000 0.228 37 S C 2.203 176.920 174.600 0.194 0.000 1.027 37 S CA 0.871 59.237 58.200 0.277 0.000 0.991 37 S CB -0.609 62.697 63.200 0.176 0.000 0.823 37 S HN 0.431 nan 8.310 nan 0.000 0.469 38 A N 1.928 124.835 122.820 0.145 0.000 1.858 38 A HA 0.088 4.404 4.320 -0.007 0.000 0.216 38 A C 2.258 179.902 177.584 0.101 0.000 1.190 38 A CA 1.617 53.719 52.037 0.109 0.000 0.617 38 A CB -0.933 18.122 19.000 0.092 0.000 0.827 38 A HN 0.511 nan 8.150 nan 0.000 0.443 39 L N -1.728 119.563 121.223 0.114 0.000 2.109 39 L HA -0.065 4.271 4.340 -0.007 0.000 0.207 39 L C 2.150 179.100 176.870 0.132 0.000 1.086 39 L CA 1.754 56.648 54.840 0.089 0.000 0.760 39 L CB -0.666 41.440 42.059 0.078 0.000 0.910 39 L HN 0.647 nan 8.230 nan 0.000 0.437 40 W N 0.731 122.013 121.300 -0.030 0.000 2.338 40 W HA -0.206 4.450 4.660 -0.006 0.000 0.304 40 W C 2.738 179.207 176.519 -0.083 0.000 1.212 40 W CA 1.853 59.169 57.345 -0.048 0.000 1.264 40 W CB -0.486 28.975 29.460 0.002 0.000 1.142 40 W HN 0.157 nan 8.180 nan 0.000 0.512 41 R N 0.638 121.151 120.500 0.020 0.000 2.092 41 R HA -0.178 4.158 4.340 -0.007 0.000 0.231 41 R C 1.991 178.215 176.300 -0.126 0.000 1.119 41 R CA 1.978 58.011 56.100 -0.111 0.000 0.970 41 R CB -0.781 29.500 30.300 -0.032 0.000 0.864 41 R HN 0.272 nan 8.270 nan 0.000 0.440 42 Q N 0.814 120.553 119.800 -0.101 0.000 2.079 42 Q HA -0.085 4.251 4.340 -0.007 0.000 0.200 42 Q C 1.686 177.484 176.000 -0.337 0.000 0.974 42 Q CA 1.648 57.346 55.803 -0.177 0.000 0.840 42 Q CB 0.052 28.731 28.738 -0.099 0.000 0.898 42 Q HN 0.050 nan 8.270 nan 0.000 0.430 43 K N 0.305 120.494 120.400 -0.353 0.000 2.097 43 K HA -0.114 4.202 4.320 -0.007 0.000 0.205 43 K C 2.090 178.240 176.600 -0.751 0.000 1.050 43 K CA 1.341 57.216 56.287 -0.686 0.000 0.938 43 K CB -0.252 31.833 32.500 -0.692 0.000 0.718 43 K HN 0.463 nan 8.250 nan 0.000 0.442 44 Q N 0.510 120.053 119.800 -0.429 0.000 2.084 44 Q HA -0.063 4.273 4.340 -0.007 0.000 0.202 44 Q C 2.299 178.059 176.000 -0.401 0.000 0.978 44 Q CA 1.151 56.760 55.803 -0.323 0.000 0.844 44 Q CB -0.196 28.406 28.738 -0.226 0.000 0.898 44 Q HN 0.227 nan 8.270 nan 0.000 0.426 45 L N 0.525 121.410 121.223 -0.562 0.000 1.976 45 L HA -0.214 4.122 4.340 -0.007 0.000 0.209 45 L C 2.301 178.298 176.870 -1.455 0.000 1.071 45 L CA 1.406 55.595 54.840 -1.084 0.000 0.746 45 L CB -0.602 40.740 42.059 -1.196 0.000 0.890 45 L HN 0.244 nan 8.230 nan 0.000 0.432 46 E N -0.488 119.113 120.200 -0.999 0.000 2.086 46 E HA -0.263 4.083 4.350 -0.007 0.000 0.200 46 E C 2.209 178.724 176.600 -0.143 0.000 1.012 46 E CA 1.649 57.762 56.400 -0.479 0.000 0.812 46 E CB -0.226 29.315 29.700 -0.264 0.000 0.743 46 E HN 0.416 nan 8.360 nan 0.000 0.453 47 Y N 0.826 120.914 120.300 -0.353 0.000 2.224 47 Y HA -0.179 4.367 4.550 -0.007 0.000 0.289 47 Y C 2.954 178.713 175.900 -0.235 0.000 1.146 47 Y CA 1.504 59.459 58.100 -0.242 0.000 1.182 47 Y CB -1.400 36.929 38.460 -0.218 0.000 0.983 47 Y HN 0.210 nan 8.280 nan 0.000 0.524 48 T N -3.307 111.093 114.554 -0.258 0.000 2.777 48 T HA -0.177 4.169 4.350 -0.007 0.000 0.266 48 T C 1.783 176.486 174.700 0.005 0.000 1.040 48 T CA 1.224 63.070 62.100 -0.423 0.000 1.141 48 T CB -0.627 67.691 68.868 -0.916 0.000 0.868 48 T HN 0.204 nan 8.240 nan 0.000 0.444 49 W N 1.655 122.894 121.300 -0.101 0.000 2.354 49 W HA 0.241 4.897 4.660 -0.008 0.000 0.315 49 W C 2.381 178.891 176.519 -0.015 0.000 1.206 49 W CA -0.272 57.029 57.345 -0.074 0.000 1.290 49 W CB -1.486 27.875 29.460 -0.165 0.000 1.152 49 W HN 0.274 nan 8.180 nan 0.000 0.489 50 L N -0.002 121.358 121.223 0.229 0.000 2.083 50 L HA -0.191 4.144 4.340 -0.007 0.000 0.209 50 L C 2.657 179.581 176.870 0.089 0.000 1.083 50 L CA 1.454 56.370 54.840 0.126 0.000 0.752 50 L CB -0.789 41.319 42.059 0.082 0.000 0.899 50 L HN -0.059 nan 8.230 nan 0.000 0.433 51 R N -0.821 119.736 120.500 0.094 0.000 2.115 51 R HA -0.072 4.263 4.340 -0.007 0.000 0.226 51 R C 2.493 178.893 176.300 0.167 0.000 1.100 51 R CA 1.270 57.431 56.100 0.101 0.000 0.980 51 R CB -0.200 30.164 30.300 0.107 0.000 0.875 51 R HN 0.268 nan 8.270 nan 0.000 0.445 52 S N 1.187 117.022 115.700 0.225 0.000 2.368 52 S HA -0.063 4.403 4.470 -0.007 0.000 0.224 52 S C 1.908 176.584 174.600 0.126 0.000 1.029 52 S CA 0.904 59.233 58.200 0.215 0.000 0.988 52 S CB -0.088 63.269 63.200 0.261 0.000 0.838 52 S HN 0.213 nan 8.310 nan 0.000 0.462 53 L N 0.679 121.965 121.223 0.106 0.000 2.141 53 L HA 0.025 4.361 4.340 -0.007 0.000 0.209 53 L C 2.242 179.141 176.870 0.047 0.000 1.094 53 L CA 1.025 55.902 54.840 0.061 0.000 0.763 53 L CB -0.289 41.798 42.059 0.048 0.000 0.908 53 L HN 0.352 nan 8.230 nan 0.000 0.437 54 M N -1.269 118.362 119.600 0.053 0.000 2.558 54 M HA -0.003 4.473 4.480 -0.007 0.000 0.255 54 M C 0.426 176.752 176.300 0.042 0.000 1.113 54 M CA 0.220 55.541 55.300 0.036 0.000 1.097 54 M CB 0.031 32.645 32.600 0.024 0.000 1.426 54 M HN 0.222 nan 8.290 nan 0.000 0.488 55 N N 1.677 120.415 118.700 0.063 0.000 2.783 55 N HA -0.137 4.599 4.740 -0.007 0.000 0.247 55 N C -1.159 174.397 175.510 0.077 0.000 1.089 55 N CA 0.411 53.501 53.050 0.066 0.000 0.690 55 N CB -0.402 38.109 38.487 0.040 0.000 0.991 55 N HN 0.160 nan 8.380 nan 0.000 0.552 56 R N 1.395 121.954 120.500 0.097 0.000 2.748 56 R HA 0.171 4.507 4.340 -0.007 0.000 0.283 56 R C -0.596 175.782 176.300 0.130 0.000 1.507 56 R CA -0.549 55.603 56.100 0.087 0.000 1.666 56 R CB -0.500 29.820 30.300 0.034 0.000 1.237 56 R HN 0.339 nan 8.270 nan 0.000 0.633 57 Y N 1.132 121.464 120.300 0.053 0.000 2.480 57 Y HA 0.245 4.791 4.550 -0.007 0.000 0.338 57 Y C 0.275 176.220 175.900 0.076 0.000 1.220 57 Y CA -0.030 58.117 58.100 0.079 0.000 1.430 57 Y CB 0.791 39.260 38.460 0.014 0.000 1.311 57 Y HN 0.137 nan 8.280 nan 0.000 0.575 58 V N 3.874 123.288 119.914 -0.832 0.000 3.048 58 V HA 0.365 4.480 4.120 -0.007 0.000 0.303 58 V C -0.931 174.615 176.094 -0.913 0.000 1.214 58 V CA -1.281 60.662 62.300 -0.596 0.000 0.984 58 V CB 1.480 33.173 31.823 -0.216 0.000 1.054 58 V HN 0.976 nan 8.190 nan 0.000 0.430 59 N N 1.433 119.875 118.700 -0.431 0.000 2.340 59 N HA 0.023 4.759 4.740 -0.007 0.000 0.236 59 N C 0.545 176.133 175.510 0.129 0.000 1.296 59 N CA -0.161 52.835 53.050 -0.090 0.000 0.896 59 N CB 0.937 39.478 38.487 0.089 0.000 1.127 59 N HN 0.777 nan 8.380 nan 0.000 0.442 60 F N 0.348 120.396 119.950 0.162 0.000 2.202 60 F HA -0.178 4.345 4.527 -0.007 0.000 0.301 60 F C 2.680 178.517 175.800 0.061 0.000 1.082 60 F CA 1.371 59.463 58.000 0.153 0.000 1.313 60 F CB -0.330 38.783 39.000 0.188 0.000 1.024 60 F HN 0.641 nan 8.300 nan 0.000 0.495 61 Q N -0.218 119.607 119.800 0.041 0.000 2.020 61 Q HA -0.301 4.034 4.340 -0.007 0.000 0.202 61 Q C 2.277 178.232 176.000 -0.075 0.000 0.982 61 Q CA 2.045 57.823 55.803 -0.043 0.000 0.838 61 Q CB -0.298 28.460 28.738 0.034 0.000 0.899 61 Q HN 0.434 nan 8.270 nan 0.000 0.423 62 Q N 0.254 120.030 119.800 -0.039 0.000 2.050 62 Q HA -0.119 4.217 4.340 -0.007 0.000 0.202 62 Q C 1.807 177.777 176.000 -0.050 0.000 0.980 62 Q CA 2.203 57.984 55.803 -0.036 0.000 0.840 62 Q CB -0.615 28.100 28.738 -0.038 0.000 0.898 62 Q HN 0.444 nan 8.270 nan 0.000 0.424 63 A N -0.869 121.903 122.820 -0.080 0.000 1.978 63 A HA -0.197 4.119 4.320 -0.007 0.000 0.220 63 A C 2.272 179.776 177.584 -0.134 0.000 1.170 63 A CA 2.030 54.024 52.037 -0.072 0.000 0.636 63 A CB -0.953 18.004 19.000 -0.072 0.000 0.810 63 A HN 0.501 nan 8.150 nan 0.000 0.448 64 T N -0.288 114.083 114.554 -0.306 0.000 2.812 64 T HA -0.083 4.263 4.350 -0.007 0.000 0.264 64 T C 1.776 176.564 174.700 0.148 0.000 1.042 64 T CA 1.469 63.462 62.100 -0.178 0.000 1.140 64 T CB -0.187 68.462 68.868 -0.366 0.000 0.870 64 T HN 0.665 nan 8.240 nan 0.000 0.445 65 E N 1.060 121.289 120.200 0.049 0.000 2.051 65 E HA -0.150 4.196 4.350 -0.007 0.000 0.192 65 E C 2.044 178.665 176.600 0.036 0.000 0.991 65 E CA 1.173 57.596 56.400 0.039 0.000 0.799 65 E CB -0.143 29.566 29.700 0.014 0.000 0.748 65 E HN 0.400 nan 8.360 nan 0.000 0.449 66 D N 0.802 121.246 120.400 0.073 0.000 2.104 66 D HA -0.162 4.473 4.640 -0.007 0.000 0.194 66 D C 1.912 178.349 176.300 0.228 0.000 0.994 66 D CA 1.425 55.511 54.000 0.143 0.000 0.830 66 D CB -0.358 40.538 40.800 0.161 0.000 0.959 66 D HN 0.171 nan 8.370 nan 0.000 0.452 67 A N 0.439 123.374 122.820 0.192 0.000 1.972 67 A HA -0.138 4.178 4.320 -0.007 0.000 0.219 67 A C 2.120 179.725 177.584 0.034 0.000 1.169 67 A CA 0.962 53.037 52.037 0.063 0.000 0.635 67 A CB -0.516 18.514 19.000 0.049 0.000 0.810 67 A HN 0.231 nan 8.150 nan 0.000 0.446 68 L N -0.505 120.610 121.223 -0.180 0.000 2.095 68 L HA 0.036 4.372 4.340 -0.007 0.000 0.204 68 L C 2.365 179.068 176.870 -0.279 0.000 1.080 68 L CA 2.000 56.465 54.840 -0.625 0.000 0.759 68 L CB -0.688 40.823 42.059 -0.912 0.000 0.914 68 L HN 0.434 nan 8.230 nan 0.000 0.439 69 R N -1.282 119.149 120.500 -0.115 0.000 2.096 69 R HA -0.268 4.068 4.340 -0.007 0.000 0.240 69 R C 2.395 178.696 176.300 0.001 0.000 1.139 69 R CA 2.258 58.330 56.100 -0.048 0.000 0.952 69 R CB -0.650 29.657 30.300 0.012 0.000 0.854 69 R HN 0.429 nan 8.270 nan 0.000 0.436 70 F N 1.113 121.041 119.950 -0.038 0.000 2.102 70 F HA -0.179 4.344 4.527 -0.007 0.000 0.298 70 F C 2.127 177.907 175.800 -0.034 0.000 1.105 70 F CA 2.063 60.063 58.000 -0.000 0.000 1.239 70 F CB -0.629 38.409 39.000 0.063 0.000 0.991 70 F HN -0.047 nan 8.300 nan 0.000 0.474 71 T N 0.108 114.705 114.554 0.071 0.000 2.665 71 T HA -0.268 4.077 4.350 -0.007 0.000 0.268 71 T C 2.130 176.719 174.700 -0.185 0.000 1.035 71 T CA 1.887 63.962 62.100 -0.042 0.000 1.151 71 T CB -1.052 67.786 68.868 -0.050 0.000 0.862 71 T HN 0.452 nan 8.240 nan 0.000 0.438 72 C N 0.651 119.802 119.300 -0.248 0.000 2.446 72 C HA 0.064 4.519 4.460 -0.007 0.000 0.277 72 C C 2.842 177.675 174.990 -0.262 0.000 1.275 72 C CA 0.310 59.139 59.018 -0.316 0.000 1.727 72 C CB -0.941 26.598 27.740 -0.336 0.000 2.010 72 C HN 0.529 nan 8.230 nan 0.000 0.486 73 R N 0.059 120.418 120.500 -0.237 0.000 2.096 73 R HA -0.183 4.152 4.340 -0.007 0.000 0.235 73 R C 2.144 178.281 176.300 -0.271 0.000 1.127 73 R CA 1.848 57.814 56.100 -0.224 0.000 0.968 73 R CB -0.469 29.716 30.300 -0.193 0.000 0.861 73 R HN 0.761 nan 8.270 nan 0.000 0.440 74 H N -0.369 118.407 119.070 -0.490 0.000 2.462 74 H HA 0.028 4.580 4.556 -0.007 0.000 0.292 74 H C 1.506 176.670 175.328 -0.274 0.000 1.049 74 H CA 1.351 57.117 56.048 -0.470 0.000 1.334 74 H CB 0.141 29.482 29.762 -0.700 0.000 1.404 74 H HN 0.174 nan 8.280 nan 0.000 0.544 75 L N -0.981 120.100 121.223 -0.235 0.000 2.567 75 L HA 0.214 4.550 4.340 -0.007 0.000 0.225 75 L C 1.423 178.159 176.870 -0.222 0.000 1.119 75 L CA 0.570 55.276 54.840 -0.223 0.000 0.871 75 L CB 0.280 42.236 42.059 -0.171 0.000 1.036 75 L HN 0.653 nan 8.230 nan 0.000 0.459 76 G N 0.481 109.149 108.800 -0.221 0.000 2.132 76 G HA2 -0.223 3.733 3.960 -0.007 0.000 0.234 76 G HA3 -0.223 3.733 3.960 -0.007 0.000 0.234 76 G C -0.209 174.596 174.900 -0.159 0.000 0.989 76 G CA -0.348 44.650 45.100 -0.170 0.000 0.676 76 G HN 0.071 nan 8.290 nan 0.000 0.522 77 L N 0.846 121.932 121.223 -0.229 0.000 2.325 77 L HA 0.623 4.959 4.340 -0.007 0.000 0.279 77 L C 0.059 176.828 176.870 -0.168 0.000 1.054 77 L CA -1.096 53.579 54.840 -0.275 0.000 0.804 77 L CB 1.503 43.149 42.059 -0.689 0.000 1.200 77 L HN 0.166 nan 8.230 nan 0.000 0.436 78 D N 2.317 122.711 120.400 -0.010 0.000 2.313 78 D HA 0.338 4.973 4.640 -0.007 0.000 0.239 78 D C -1.008 175.378 176.300 0.144 0.000 1.142 78 D CA -0.253 53.771 54.000 0.040 0.000 0.847 78 D CB 0.797 41.628 40.800 0.052 0.000 1.082 78 D HN 0.262 nan 8.370 nan 0.000 0.480 79 L N 5.373 126.638 121.223 0.070 0.000 2.294 79 L HA 0.372 4.708 4.340 -0.007 0.000 0.283 79 L C -0.574 176.322 176.870 0.043 0.000 1.015 79 L CA -0.598 54.308 54.840 0.109 0.000 0.831 79 L CB 0.930 43.001 42.059 0.021 0.000 1.217 79 L HN 0.310 nan 8.230 nan 0.000 0.420 80 D N 3.563 123.985 120.400 0.038 0.000 2.388 80 D HA 0.263 4.899 4.640 -0.007 0.000 0.254 80 D C 0.793 177.090 176.300 -0.006 0.000 1.111 80 D CA 0.006 54.009 54.000 0.005 0.000 0.993 80 D CB 1.462 42.258 40.800 -0.007 0.000 1.118 80 D HN 0.542 nan 8.370 nan 0.000 0.502 81 A N 1.010 123.824 122.820 -0.010 0.000 1.883 81 A HA -0.248 4.067 4.320 -0.007 0.000 0.217 81 A C 2.256 179.831 177.584 -0.015 0.000 1.186 81 A CA 2.114 54.144 52.037 -0.012 0.000 0.624 81 A CB -0.752 18.243 19.000 -0.009 0.000 0.822 81 A HN 0.741 nan 8.150 nan 0.000 0.444 82 R N -0.791 119.696 120.500 -0.020 0.000 2.097 82 R HA -0.170 4.166 4.340 -0.007 0.000 0.236 82 R C 2.117 178.395 176.300 -0.036 0.000 1.135 82 R CA 2.412 58.495 56.100 -0.027 0.000 0.934 82 R CB -0.883 29.397 30.300 -0.034 0.000 0.846 82 R HN 0.476 nan 8.270 nan 0.000 0.431 83 T N 0.482 115.006 114.554 -0.049 0.000 2.881 83 T HA -0.143 4.203 4.350 -0.007 0.000 0.270 83 T C 1.734 176.410 174.700 -0.039 0.000 1.068 83 T CA 1.522 63.580 62.100 -0.069 0.000 1.131 83 T CB -0.271 68.528 68.868 -0.114 0.000 0.871 83 T HN 0.375 nan 8.240 nan 0.000 0.479 84 R N 1.036 121.520 120.500 -0.027 0.000 2.092 84 R HA -0.047 4.289 4.340 -0.007 0.000 0.231 84 R C 2.412 178.708 176.300 -0.007 0.000 1.119 84 R CA 1.481 57.559 56.100 -0.036 0.000 0.970 84 R CB -0.192 30.085 30.300 -0.038 0.000 0.864 84 R HN 0.257 nan 8.270 nan 0.000 0.440 85 S N -0.175 115.526 115.700 0.002 0.000 2.368 85 S HA -0.096 4.370 4.470 -0.007 0.000 0.224 85 S C 1.823 176.440 174.600 0.029 0.000 1.029 85 S CA 1.638 59.850 58.200 0.021 0.000 0.988 85 S CB -0.283 62.923 63.200 0.009 0.000 0.838 85 S HN 0.433 nan 8.310 nan 0.000 0.462 86 T N 3.489 118.046 114.554 0.006 0.000 2.635 86 T HA -0.048 4.298 4.350 -0.007 0.000 0.267 86 T C 1.778 176.495 174.700 0.028 0.000 1.040 86 T CA 1.228 63.328 62.100 -0.001 0.000 1.156 86 T CB -0.638 68.211 68.868 -0.031 0.000 0.863 86 T HN 0.241 nan 8.240 nan 0.000 0.430 87 L N 0.354 121.605 121.223 0.047 0.000 2.079 87 L HA -0.138 4.198 4.340 -0.007 0.000 0.210 87 L C 2.902 179.952 176.870 0.300 0.000 1.081 87 L CA 0.978 55.901 54.840 0.137 0.000 0.752 87 L CB -0.753 41.349 42.059 0.070 0.000 0.896 87 L HN 0.419 nan 8.230 nan 0.000 0.433 88 C N -0.254 119.211 119.300 0.276 0.000 2.440 88 C HA -0.121 4.335 4.460 -0.007 0.000 0.278 88 C C 2.295 177.420 174.990 0.224 0.000 1.295 88 C CA 0.390 59.617 59.018 0.349 0.000 1.738 88 C CB -0.750 27.131 27.740 0.234 0.000 1.987 88 C HN 0.527 nan 8.230 nan 0.000 0.492 89 D N 1.089 121.556 120.400 0.113 0.000 2.264 89 D HA -0.027 4.609 4.640 -0.007 0.000 0.208 89 D C 2.175 178.478 176.300 0.004 0.000 0.966 89 D CA 1.185 55.217 54.000 0.052 0.000 0.864 89 D CB -0.396 40.412 40.800 0.014 0.000 0.933 89 D HN 0.482 nan 8.370 nan 0.000 0.499 90 A N -0.141 122.663 122.820 -0.026 0.000 2.076 90 A HA -0.219 4.097 4.320 -0.007 0.000 0.220 90 A C 1.641 179.083 177.584 -0.237 0.000 1.160 90 A CA 1.007 52.953 52.037 -0.152 0.000 0.653 90 A CB -0.822 18.059 19.000 -0.197 0.000 0.801 90 A HN 0.261 nan 8.150 nan 0.000 0.455 91 Y N -1.081 119.149 120.300 -0.117 0.000 2.516 91 Y HA 0.039 4.584 4.550 -0.008 0.000 0.291 91 Y C 1.362 177.191 175.900 -0.119 0.000 1.131 91 Y CA 0.580 58.575 58.100 -0.175 0.000 1.281 91 Y CB 0.083 38.432 38.460 -0.184 0.000 1.013 91 Y HN 0.197 nan 8.280 nan 0.000 0.554 92 L N -0.573 120.661 121.223 0.019 0.000 2.612 92 L HA 0.125 4.461 4.340 -0.007 0.000 0.230 92 L C 1.358 178.092 176.870 -0.227 0.000 1.140 92 L CA 0.715 55.518 54.840 -0.061 0.000 0.896 92 L CB -0.219 41.819 42.059 -0.035 0.000 1.065 92 L HN 0.006 nan 8.230 nan 0.000 0.447 93 R N 0.268 120.603 120.500 -0.275 0.000 2.688 93 R HA 0.312 4.648 4.340 -0.007 0.000 0.396 93 R C -0.719 175.433 176.300 -0.247 0.000 1.081 93 R CA -0.120 55.668 56.100 -0.521 0.000 1.093 93 R CB 0.249 30.283 30.300 -0.442 0.000 1.338 93 R HN 0.190 nan 8.270 nan 0.000 0.613 94 L N 0.791 121.944 121.223 -0.117 0.000 2.421 94 L HA 0.530 4.865 4.340 -0.007 0.000 0.263 94 L C 0.558 177.575 176.870 0.244 0.000 1.122 94 L CA -0.708 54.152 54.840 0.033 0.000 0.804 94 L CB 1.339 43.438 42.059 0.068 0.000 1.150 94 L HN 0.080 nan 8.230 nan 0.000 0.457 95 A N 3.028 125.971 122.820 0.205 0.000 2.312 95 A HA 0.758 5.073 4.320 -0.007 0.000 0.326 95 A C -2.411 175.234 177.584 0.101 0.000 1.172 95 A CA -1.601 50.550 52.037 0.189 0.000 0.821 95 A CB 0.601 19.640 19.000 0.064 0.000 1.166 95 A HN 0.439 nan 8.150 nan 0.000 0.493 96 P HA 0.322 nan 4.420 nan 0.000 0.276 96 P C -0.685 176.433 177.300 -0.304 0.000 1.261 96 P CA -0.254 62.614 63.100 -0.387 0.000 0.800 96 P CB 0.421 31.857 31.700 -0.439 0.000 1.066 97 F N -0.004 119.850 119.950 -0.160 0.000 2.459 97 F HA -0.005 4.517 4.527 -0.008 0.000 0.346 97 F C 2.371 178.117 175.800 -0.089 0.000 1.128 97 F CA 0.645 58.592 58.000 -0.087 0.000 1.268 97 F CB -0.126 38.821 39.000 -0.089 0.000 1.161 97 F HN 0.320 nan 8.300 nan 0.000 0.583 98 S N 0.773 116.552 115.700 0.133 0.000 2.372 98 S HA -0.294 4.172 4.470 -0.007 0.000 0.227 98 S C 1.726 176.340 174.600 0.023 0.000 1.044 98 S CA 1.580 59.812 58.200 0.052 0.000 1.050 98 S CB -0.663 62.568 63.200 0.051 0.000 0.901 98 S HN 0.807 nan 8.310 nan 0.000 0.447 99 E N 2.148 122.365 120.200 0.029 0.000 2.347 99 E HA -0.037 4.309 4.350 -0.007 0.000 0.196 99 E C 1.953 178.532 176.600 -0.035 0.000 1.008 99 E CA 0.818 57.212 56.400 -0.011 0.000 0.852 99 E CB -0.879 28.807 29.700 -0.023 0.000 0.783 99 E HN 0.480 nan 8.360 nan 0.000 0.505 100 V N 2.180 122.073 119.914 -0.036 0.000 2.219 100 V HA -0.237 3.879 4.120 -0.007 0.000 0.248 100 V C -0.342 175.677 176.094 -0.124 0.000 1.053 100 V CA 2.651 64.889 62.300 -0.104 0.000 1.009 100 V CB -1.746 29.983 31.823 -0.157 0.000 0.636 100 V HN 0.263 nan 8.190 nan 0.000 0.445 101 P HA -0.164 nan 4.420 nan 0.000 0.214 101 P C 1.168 178.413 177.300 -0.091 0.000 1.169 101 P CA 1.887 64.931 63.100 -0.093 0.000 0.908 101 P CB -0.121 31.541 31.700 -0.063 0.000 0.791 102 D N -1.238 119.120 120.400 -0.069 0.000 2.123 102 D HA -0.115 4.521 4.640 -0.007 0.000 0.196 102 D C 2.096 178.354 176.300 -0.070 0.000 0.992 102 D CA 1.307 55.270 54.000 -0.062 0.000 0.833 102 D CB -0.909 39.864 40.800 -0.044 0.000 0.954 102 D HN 0.074 nan 8.370 nan 0.000 0.455 103 S N -0.104 115.553 115.700 -0.072 0.000 2.382 103 S HA -0.060 4.405 4.470 -0.007 0.000 0.228 103 S C 2.104 176.650 174.600 -0.090 0.000 1.027 103 S CA 0.487 58.647 58.200 -0.066 0.000 0.991 103 S CB -0.139 63.028 63.200 -0.055 0.000 0.823 103 S HN 0.252 nan 8.310 nan 0.000 0.469 104 L N 0.663 121.800 121.223 -0.142 0.000 2.072 104 L HA -0.024 4.312 4.340 -0.007 0.000 0.205 104 L C 2.735 179.496 176.870 -0.182 0.000 1.079 104 L CA 1.076 55.793 54.840 -0.204 0.000 0.752 104 L CB -0.375 41.493 42.059 -0.319 0.000 0.906 104 L HN 0.231 nan 8.230 nan 0.000 0.436 105 R N 0.182 120.595 120.500 -0.145 0.000 2.081 105 R HA -0.224 4.112 4.340 -0.007 0.000 0.235 105 R C 2.234 178.473 176.300 -0.102 0.000 1.131 105 R CA 1.620 57.649 56.100 -0.120 0.000 0.960 105 R CB 0.026 30.271 30.300 -0.091 0.000 0.856 105 R HN 0.165 nan 8.270 nan 0.000 0.436 106 E N 0.553 120.700 120.200 -0.089 0.000 2.106 106 E HA -0.125 4.220 4.350 -0.007 0.000 0.192 106 E C 1.872 178.413 176.600 -0.099 0.000 0.984 106 E CA 1.174 57.529 56.400 -0.076 0.000 0.806 106 E CB -0.172 29.496 29.700 -0.054 0.000 0.750 106 E HN 0.367 nan 8.360 nan 0.000 0.458 107 L N 0.146 121.296 121.223 -0.122 0.000 2.141 107 L HA -0.077 4.259 4.340 -0.007 0.000 0.209 107 L C 2.578 179.334 176.870 -0.189 0.000 1.094 107 L CA 1.201 55.928 54.840 -0.189 0.000 0.763 107 L CB -0.289 41.664 42.059 -0.177 0.000 0.908 107 L HN 0.091 nan 8.230 nan 0.000 0.437 108 K N -0.051 120.258 120.400 -0.153 0.000 2.155 108 K HA -0.154 4.161 4.320 -0.007 0.000 0.203 108 K C 2.249 178.783 176.600 -0.110 0.000 1.052 108 K CA 0.775 56.980 56.287 -0.137 0.000 0.948 108 K CB 0.185 32.599 32.500 -0.142 0.000 0.728 108 K HN -0.003 nan 8.250 nan 0.000 0.448 109 R N 0.712 121.152 120.500 -0.100 0.000 2.096 109 R HA -0.013 4.322 4.340 -0.007 0.000 0.235 109 R C 1.742 177.997 176.300 -0.075 0.000 1.127 109 R CA 1.395 57.450 56.100 -0.076 0.000 0.968 109 R CB -0.075 30.186 30.300 -0.064 0.000 0.861 109 R HN 0.136 nan 8.270 nan 0.000 0.440 110 R N -0.635 119.805 120.500 -0.100 0.000 2.339 110 R HA 0.105 4.441 4.340 -0.007 0.000 0.199 110 R C 0.623 176.860 176.300 -0.105 0.000 1.018 110 R CA 0.650 56.689 56.100 -0.101 0.000 1.036 110 R CB 0.104 30.319 30.300 -0.141 0.000 0.899 110 R HN 0.392 nan 8.270 nan 0.000 0.473 111 G N 1.333 110.074 108.800 -0.099 0.000 2.176 111 G HA2 -0.274 3.681 3.960 -0.007 0.000 0.252 111 G HA3 -0.274 3.681 3.960 -0.007 0.000 0.252 111 G C -0.014 174.832 174.900 -0.091 0.000 1.024 111 G CA -0.144 44.908 45.100 -0.079 0.000 0.755 111 G HN 0.193 nan 8.290 nan 0.000 0.507 112 L N -0.305 120.831 121.223 -0.146 0.000 2.334 112 L HA 0.440 4.776 4.340 -0.007 0.000 0.277 112 L C 0.889 177.707 176.870 -0.086 0.000 1.075 112 L CA -0.756 53.993 54.840 -0.152 0.000 0.804 112 L CB 1.078 42.952 42.059 -0.307 0.000 1.174 112 L HN 0.022 nan 8.230 nan 0.000 0.438 113 K N 4.044 124.425 120.400 -0.032 0.000 2.297 113 K HA 0.472 4.788 4.320 -0.007 0.000 0.286 113 K C -0.968 175.660 176.600 0.047 0.000 1.053 113 K CA -0.195 56.109 56.287 0.028 0.000 0.940 113 K CB 0.757 33.307 32.500 0.083 0.000 1.019 113 K HN 0.395 nan 8.250 nan 0.000 0.475 114 L N 2.223 123.504 121.223 0.096 0.000 2.334 114 L HA 0.740 5.076 4.340 -0.007 0.000 0.276 114 L C -0.233 176.873 176.870 0.393 0.000 1.014 114 L CA -0.797 54.173 54.840 0.216 0.000 0.815 114 L CB 1.809 43.975 42.059 0.180 0.000 1.268 114 L HN 0.703 nan 8.230 nan 0.000 0.428 115 A N 3.326 126.395 122.820 0.414 0.000 2.594 115 A HA 0.862 5.177 4.320 -0.007 0.000 0.291 115 A C -1.277 176.412 177.584 0.175 0.000 1.105 115 A CA -0.476 51.755 52.037 0.324 0.000 0.694 115 A CB 1.641 20.776 19.000 0.226 0.000 1.291 115 A HN 0.606 nan 8.150 nan 0.000 0.410 116 I N 0.851 121.409 120.570 -0.020 0.000 2.465 116 I HA 0.434 4.599 4.170 -0.007 0.000 0.291 116 I C -1.293 174.773 176.117 -0.085 0.000 1.014 116 I CA -0.706 60.515 61.300 -0.132 0.000 1.093 116 I CB 1.966 39.749 38.000 -0.361 0.000 1.267 116 I HN 0.511 nan 8.210 nan 0.000 0.431 117 L N 6.476 127.649 121.223 -0.084 0.000 2.353 117 L HA 0.566 4.902 4.340 -0.007 0.000 0.270 117 L C -0.670 176.157 176.870 -0.072 0.000 1.003 117 L CA 0.477 55.288 54.840 -0.049 0.000 0.862 117 L CB 1.068 43.133 42.059 0.011 0.000 1.221 117 L HN 0.534 nan 8.230 nan 0.000 0.430 118 S N 2.594 118.234 115.700 -0.101 0.000 2.810 118 S HA 0.538 5.004 4.470 -0.007 0.000 0.315 118 S C 0.509 175.028 174.600 -0.135 0.000 1.138 118 S CA -0.760 57.344 58.200 -0.160 0.000 0.889 118 S CB 1.521 64.567 63.200 -0.256 0.000 1.236 118 S HN 0.622 nan 8.310 nan 0.000 0.548 119 N N 0.853 119.397 118.700 -0.259 0.000 2.305 119 N HA 0.123 4.859 4.740 -0.007 0.000 0.179 119 N C 1.034 176.515 175.510 -0.048 0.000 1.019 119 N CA 0.606 53.511 53.050 -0.242 0.000 0.869 119 N CB -0.773 37.150 38.487 -0.941 0.000 1.000 119 N HN 0.645 nan 8.380 nan 0.000 0.431 120 G N 0.615 109.397 108.800 -0.030 0.000 2.716 120 G HA2 0.219 4.175 3.960 -0.007 0.000 0.251 120 G HA3 0.219 4.175 3.960 -0.007 0.000 0.251 120 G C 0.210 175.177 174.900 0.112 0.000 1.224 120 G CA -0.165 45.049 45.100 0.190 0.000 0.891 120 G HN 0.294 nan 8.290 nan 0.000 0.561 121 S N 0.302 116.076 115.700 0.124 0.000 2.584 121 S HA 0.173 4.638 4.470 -0.007 0.000 0.270 121 S C -1.622 173.006 174.600 0.046 0.000 1.346 121 S CA -0.619 57.631 58.200 0.082 0.000 1.018 121 S CB 1.505 64.754 63.200 0.081 0.000 0.899 121 S HN 0.271 nan 8.310 nan 0.000 0.542 122 P HA -0.061 nan 4.420 nan 0.000 0.217 122 P C 1.376 178.688 177.300 0.020 0.000 1.150 122 P CA 1.065 64.177 63.100 0.020 0.000 0.832 122 P CB -0.001 31.713 31.700 0.025 0.000 0.787 123 Q N -0.320 119.497 119.800 0.029 0.000 2.096 123 Q HA -0.156 4.180 4.340 -0.007 0.000 0.204 123 Q C 2.321 178.336 176.000 0.025 0.000 0.982 123 Q CA 2.356 58.176 55.803 0.029 0.000 0.850 123 Q CB -1.023 27.735 28.738 0.034 0.000 0.901 123 Q HN 0.341 nan 8.270 nan 0.000 0.422 124 S N -0.255 115.464 115.700 0.032 0.000 2.387 124 S HA -0.059 4.407 4.470 -0.007 0.000 0.226 124 S C 1.979 176.579 174.600 0.000 0.000 1.026 124 S CA 0.683 58.901 58.200 0.031 0.000 0.972 124 S CB -0.427 62.813 63.200 0.066 0.000 0.814 124 S HN 0.317 nan 8.310 nan 0.000 0.477 125 I N 2.773 123.333 120.570 -0.016 0.000 2.226 125 I HA -0.207 3.959 4.170 -0.007 0.000 0.245 125 I C 2.795 178.873 176.117 -0.065 0.000 1.100 125 I CA 1.953 63.212 61.300 -0.069 0.000 1.374 125 I CB -0.558 37.394 38.000 -0.079 0.000 1.057 125 I HN 0.455 nan 8.210 nan 0.000 0.413 126 D N 1.434 121.820 120.400 -0.023 0.000 2.104 126 D HA -0.216 4.420 4.640 -0.007 0.000 0.194 126 D C 2.188 178.493 176.300 0.009 0.000 0.994 126 D CA 1.727 55.729 54.000 0.002 0.000 0.830 126 D CB 0.241 41.052 40.800 0.019 0.000 0.959 126 D HN 0.334 nan 8.370 nan 0.000 0.452 127 A N 0.693 123.515 122.820 0.004 0.000 1.883 127 A HA -0.149 4.167 4.320 -0.007 0.000 0.217 127 A C 2.665 180.249 177.584 -0.001 0.000 1.186 127 A CA 1.917 53.962 52.037 0.012 0.000 0.624 127 A CB -0.927 18.077 19.000 0.007 0.000 0.822 127 A HN 0.251 nan 8.150 nan 0.000 0.444 128 V N 0.375 120.241 119.914 -0.081 0.000 2.255 128 V HA -0.278 3.838 4.120 -0.007 0.000 0.247 128 V C 2.744 178.744 176.094 -0.158 0.000 1.051 128 V CA 2.177 64.347 62.300 -0.216 0.000 1.018 128 V CB -1.332 30.227 31.823 -0.439 0.000 0.641 128 V HN 0.631 nan 8.190 nan 0.000 0.445 129 V N -1.916 117.956 119.914 -0.070 0.000 2.515 129 V HA -0.155 3.961 4.120 -0.007 0.000 0.250 129 V C 2.205 178.395 176.094 0.161 0.000 1.058 129 V CA 2.220 64.616 62.300 0.159 0.000 1.064 129 V CB -0.773 31.168 31.823 0.198 0.000 0.675 129 V HN 0.468 nan 8.190 nan 0.000 0.461 130 S N -0.120 115.644 115.700 0.106 0.000 2.357 130 S HA -0.158 4.307 4.470 -0.007 0.000 0.221 130 S C 1.963 176.622 174.600 0.098 0.000 1.031 130 S CA 1.392 59.648 58.200 0.094 0.000 0.982 130 S CB -0.725 62.519 63.200 0.073 0.000 0.853 130 S HN 0.891 nan 8.310 nan 0.000 0.458 131 H N 1.554 120.641 119.070 0.027 0.000 2.387 131 H HA 0.009 4.560 4.556 -0.007 0.000 0.299 131 H C 1.737 177.101 175.328 0.059 0.000 1.099 131 H CA 1.517 57.581 56.048 0.027 0.000 1.315 131 H CB -0.209 29.553 29.762 0.000 0.000 1.380 131 H HN 0.378 nan 8.280 nan 0.000 0.513 132 A N -0.046 122.817 122.820 0.072 0.000 2.251 132 A HA 0.253 4.569 4.320 -0.007 0.000 0.209 132 A C 1.864 179.481 177.584 0.056 0.000 1.187 132 A CA 0.820 52.914 52.037 0.096 0.000 0.823 132 A CB -0.627 18.632 19.000 0.432 0.000 0.846 132 A HN 0.645 nan 8.150 nan 0.000 0.486 133 G N -0.735 108.084 108.800 0.032 0.000 2.233 133 G HA2 -0.280 3.676 3.960 -0.007 0.000 0.270 133 G HA3 -0.280 3.676 3.960 -0.007 0.000 0.270 133 G C 0.604 175.537 174.900 0.055 0.000 1.011 133 G CA 0.790 45.906 45.100 0.026 0.000 0.762 133 G HN 0.555 nan 8.290 nan 0.000 0.511 134 L N -1.374 119.921 121.223 0.121 0.000 2.616 134 L HA 0.239 4.575 4.340 -0.007 0.000 0.229 134 L C 2.625 179.600 176.870 0.175 0.000 1.110 134 L CA 0.277 55.199 54.840 0.136 0.000 0.884 134 L CB -0.126 42.073 42.059 0.234 0.000 1.115 134 L HN 0.209 nan 8.230 nan 0.000 0.481 135 R N 1.699 122.303 120.500 0.173 0.000 2.162 135 R HA -0.259 4.076 4.340 -0.007 0.000 0.245 135 R C 1.586 177.972 176.300 0.143 0.000 1.129 135 R CA 2.348 58.555 56.100 0.179 0.000 0.940 135 R CB -0.768 29.598 30.300 0.109 0.000 0.875 135 R HN 0.349 nan 8.270 nan 0.000 0.437 136 D N -1.375 119.061 120.400 0.060 0.000 2.357 136 D HA -0.124 4.512 4.640 -0.007 0.000 0.216 136 D C 1.304 177.579 176.300 -0.041 0.000 0.973 136 D CA 1.456 55.463 54.000 0.012 0.000 0.912 136 D CB -0.192 40.603 40.800 -0.008 0.000 0.900 136 D HN 0.618 nan 8.370 nan 0.000 0.501 137 G N -0.478 108.260 108.800 -0.104 0.000 2.985 137 G HA2 0.068 4.024 3.960 -0.007 0.000 0.209 137 G HA3 0.068 4.024 3.960 -0.007 0.000 0.209 137 G C 0.167 174.792 174.900 -0.457 0.000 1.165 137 G CA -0.260 44.651 45.100 -0.315 0.000 0.776 137 G HN 0.029 nan 8.290 nan 0.000 0.541 138 F N 0.545 120.502 119.950 0.011 0.000 2.458 138 F HA 0.398 4.919 4.527 -0.010 0.000 0.336 138 F C 0.615 176.400 175.800 -0.024 0.000 1.114 138 F CA -1.325 56.690 58.000 0.025 0.000 0.987 138 F CB 2.008 41.042 39.000 0.056 0.000 1.130 138 F HN -0.118 nan 8.300 nan 0.000 0.458 139 D N 0.196 120.675 120.400 0.132 0.000 2.162 139 D HA -0.050 4.586 4.640 -0.007 0.000 0.203 139 D C 0.301 176.400 176.300 -0.336 0.000 0.967 139 D CA 1.414 55.336 54.000 -0.130 0.000 0.840 139 D CB 0.172 40.873 40.800 -0.164 0.000 0.972 139 D HN 0.418 nan 8.370 nan 0.000 0.482 140 H N -0.515 118.642 119.070 0.145 0.000 2.771 140 H HA 0.428 4.989 4.556 0.008 0.000 0.361 140 H C -0.459 174.902 175.328 0.055 0.000 1.108 140 H CA -0.507 55.594 56.048 0.089 0.000 1.201 140 H CB 2.119 31.923 29.762 0.070 0.000 1.681 140 H HN -0.144 nan 8.280 nan 0.000 0.534 141 L N 4.562 125.867 121.223 0.136 0.000 2.316 141 L HA 0.408 4.744 4.340 -0.007 0.000 0.280 141 L C -0.570 176.323 176.870 0.038 0.000 1.006 141 L CA -0.386 54.471 54.840 0.029 0.000 0.836 141 L CB 1.189 43.249 42.059 0.002 0.000 1.221 141 L HN 0.243 nan 8.230 nan 0.000 0.418 142 L N 2.052 123.282 121.223 0.010 0.000 2.334 142 L HA 0.646 4.982 4.340 -0.007 0.000 0.273 142 L C 0.060 176.918 176.870 -0.021 0.000 1.013 142 L CA -0.364 54.479 54.840 0.005 0.000 0.816 142 L CB 2.110 44.174 42.059 0.008 0.000 1.278 142 L HN 0.505 nan 8.230 nan 0.000 0.431 143 S N -0.126 115.564 115.700 -0.017 0.000 2.600 143 S HA 0.449 4.915 4.470 -0.007 0.000 0.300 143 S C 0.569 175.143 174.600 -0.044 0.000 1.087 143 S CA -0.616 57.570 58.200 -0.023 0.000 0.965 143 S CB 1.985 65.185 63.200 0.001 0.000 1.089 143 S HN 0.461 nan 8.310 nan 0.000 0.496 144 V N 0.917 120.793 119.914 -0.063 0.000 3.306 144 V HA 0.140 4.256 4.120 -0.007 0.000 0.264 144 V C 1.667 177.634 176.094 -0.210 0.000 1.149 144 V CA 1.745 63.964 62.300 -0.136 0.000 1.143 144 V CB -1.155 30.569 31.823 -0.165 0.000 0.767 144 V HN 0.904 nan 8.190 nan 0.000 0.476 145 D N 1.953 122.282 120.400 -0.118 0.000 2.157 145 D HA -0.155 4.481 4.640 -0.007 0.000 0.191 145 D C -0.099 176.081 176.300 -0.201 0.000 1.004 145 D CA 2.527 56.461 54.000 -0.111 0.000 0.854 145 D CB -1.066 39.759 40.800 0.041 0.000 0.936 145 D HN 0.394 nan 8.370 nan 0.000 0.446 146 P HA -0.137 nan 4.420 nan 0.000 0.217 146 P C 1.364 178.560 177.300 -0.174 0.000 1.148 146 P CA 1.520 64.549 63.100 -0.119 0.000 0.828 146 P CB -0.054 31.602 31.700 -0.073 0.000 0.783 147 V N -5.103 114.674 119.914 -0.228 0.000 3.649 147 V HA 0.095 4.211 4.120 -0.007 0.000 0.275 147 V C 0.609 176.477 176.094 -0.376 0.000 1.281 147 V CA 0.119 62.274 62.300 -0.241 0.000 1.143 147 V CB -1.006 30.706 31.823 -0.186 0.000 0.892 147 V HN 0.038 nan 8.190 nan 0.000 0.441 148 Q N -0.493 118.913 119.800 -0.657 0.000 2.461 148 Q HA -0.192 4.144 4.340 -0.007 0.000 0.273 148 Q C -0.249 175.194 176.000 -0.929 0.000 1.163 148 Q CA 1.270 56.360 55.803 -1.188 0.000 0.929 148 Q CB -1.939 26.441 28.738 -0.598 0.000 1.334 148 Q HN 0.798 nan 8.270 nan 0.000 0.499 149 V N -1.358 118.160 119.914 -0.661 0.000 3.232 149 V HA 0.706 4.821 4.120 -0.007 0.000 0.303 149 V C -1.534 174.415 176.094 -0.242 0.000 1.311 149 V CA -0.867 61.291 62.300 -0.238 0.000 1.061 149 V CB 2.330 34.087 31.823 -0.110 0.000 1.085 149 V HN 0.186 nan 8.190 nan 0.000 0.447 150 Y N 1.286 121.649 120.300 0.105 0.000 2.650 150 Y HA 0.580 5.126 4.550 -0.007 0.000 0.331 150 Y C 0.464 176.413 175.900 0.081 0.000 1.082 150 Y CA -0.810 57.359 58.100 0.115 0.000 1.171 150 Y CB 1.359 39.935 38.460 0.192 0.000 1.326 150 Y HN 0.442 nan 8.280 nan 0.000 0.513 151 K N 2.484 123.077 120.400 0.323 0.000 2.258 151 K HA 0.148 4.464 4.320 -0.007 0.000 0.264 151 K C -2.080 174.779 176.600 0.433 0.000 1.007 151 K CA -1.467 54.962 56.287 0.237 0.000 0.941 151 K CB 0.242 32.923 32.500 0.301 0.000 0.966 151 K HN 0.349 nan 8.250 nan 0.000 0.480 152 P HA -0.011 nan 4.420 nan 0.000 0.244 152 P C -0.791 176.538 177.300 0.047 0.000 1.632 152 P CA 0.028 63.270 63.100 0.236 0.000 0.944 152 P CB -0.008 31.930 31.700 0.397 0.000 1.569 153 D N 1.202 121.582 120.400 -0.034 0.000 2.450 153 D HA -0.022 4.614 4.640 -0.007 0.000 0.247 153 D C 0.880 177.076 176.300 -0.172 0.000 1.162 153 D CA 0.071 54.042 54.000 -0.047 0.000 0.879 153 D CB 0.640 41.424 40.800 -0.026 0.000 1.163 153 D HN -0.137 nan 8.370 nan 0.000 0.472 154 N N 3.134 121.828 118.700 -0.010 0.000 2.334 154 N HA -0.152 4.583 4.740 -0.007 0.000 0.187 154 N C 1.431 176.880 175.510 -0.103 0.000 1.016 154 N CA 0.723 53.802 53.050 0.048 0.000 0.879 154 N CB -0.026 38.621 38.487 0.267 0.000 0.965 154 N HN 0.471 nan 8.380 nan 0.000 0.438 155 R N -0.311 120.134 120.500 -0.092 0.000 2.237 155 R HA 0.036 4.372 4.340 -0.007 0.000 0.219 155 R C 1.492 177.702 176.300 -0.150 0.000 1.080 155 R CA 0.439 56.489 56.100 -0.083 0.000 0.995 155 R CB 0.060 30.321 30.300 -0.066 0.000 0.875 155 R HN 0.103 nan 8.270 nan 0.000 0.462 156 V N -0.431 119.317 119.914 -0.277 0.000 2.535 156 V HA -0.169 3.947 4.120 -0.007 0.000 0.246 156 V C 1.470 177.415 176.094 -0.248 0.000 1.045 156 V CA 1.327 63.456 62.300 -0.284 0.000 1.058 156 V CB -0.422 31.184 31.823 -0.362 0.000 0.689 156 V HN 0.204 nan 8.190 nan 0.000 0.461 157 Y N 1.075 121.203 120.300 -0.286 0.000 2.242 157 Y HA -0.101 4.444 4.550 -0.008 0.000 0.291 157 Y C 2.510 178.214 175.900 -0.327 0.000 1.137 157 Y CA 0.836 58.665 58.100 -0.451 0.000 1.181 157 Y CB -0.631 37.002 38.460 -1.378 0.000 0.989 157 Y HN 0.351 nan 8.280 nan 0.000 0.527 158 E N -0.298 119.826 120.200 -0.128 0.000 2.110 158 E HA -0.198 4.147 4.350 -0.007 0.000 0.193 158 E C 2.065 178.747 176.600 0.137 0.000 0.988 158 E CA 1.069 57.575 56.400 0.176 0.000 0.804 158 E CB -0.385 29.417 29.700 0.170 0.000 0.745 158 E HN 0.275 nan 8.360 nan 0.000 0.458 159 L N 1.246 122.504 121.223 0.059 0.000 2.012 159 L HA -0.183 4.153 4.340 -0.007 0.000 0.210 159 L C 2.253 179.167 176.870 0.074 0.000 1.073 159 L CA 2.109 56.973 54.840 0.040 0.000 0.748 159 L CB -0.682 41.372 42.059 -0.009 0.000 0.891 159 L HN 0.045 nan 8.230 nan 0.000 0.431 160 A N -1.334 121.572 122.820 0.142 0.000 1.972 160 A HA -0.237 4.079 4.320 -0.007 0.000 0.219 160 A C 2.327 180.040 177.584 0.215 0.000 1.169 160 A CA 1.719 53.858 52.037 0.170 0.000 0.635 160 A CB -0.614 18.544 19.000 0.263 0.000 0.810 160 A HN 0.607 nan 8.150 nan 0.000 0.446 161 E N -0.583 119.816 120.200 0.332 0.000 2.072 161 E HA -0.199 4.146 4.350 -0.007 0.000 0.190 161 E C 2.203 178.896 176.600 0.155 0.000 0.982 161 E CA 1.123 57.714 56.400 0.319 0.000 0.803 161 E CB -0.078 29.842 29.700 0.366 0.000 0.755 161 E HN 0.766 nan 8.360 nan 0.000 0.453 162 Q N -0.257 119.608 119.800 0.109 0.000 2.083 162 Q HA -0.074 4.261 4.340 -0.007 0.000 0.198 162 Q C 2.116 178.112 176.000 -0.006 0.000 0.969 162 Q CA 1.205 57.039 55.803 0.052 0.000 0.838 162 Q CB -0.047 28.718 28.738 0.045 0.000 0.900 162 Q HN 0.250 nan 8.270 nan 0.000 0.436 163 A N 0.605 123.389 122.820 -0.059 0.000 1.933 163 A HA -0.125 4.191 4.320 -0.007 0.000 0.218 163 A C 1.922 179.257 177.584 -0.414 0.000 1.175 163 A CA 0.988 52.897 52.037 -0.214 0.000 0.628 163 A CB -0.467 18.384 19.000 -0.249 0.000 0.814 163 A HN 0.312 nan 8.150 nan 0.000 0.444 164 L N -1.208 119.867 121.223 -0.247 0.000 2.492 164 L HA 0.102 4.438 4.340 -0.007 0.000 0.223 164 L C 1.684 178.562 176.870 0.014 0.000 1.132 164 L CA 0.561 55.320 54.840 -0.134 0.000 0.850 164 L CB -0.251 41.807 42.059 -0.001 0.000 0.966 164 L HN 0.595 nan 8.230 nan 0.000 0.454 165 G N 0.840 109.651 108.800 0.019 0.000 2.225 165 G HA2 -0.288 3.668 3.960 -0.007 0.000 0.267 165 G HA3 -0.288 3.668 3.960 -0.007 0.000 0.267 165 G C -0.070 174.870 174.900 0.067 0.000 1.024 165 G CA 0.421 45.551 45.100 0.051 0.000 0.784 165 G HN 0.298 nan 8.290 nan 0.000 0.507 166 L N -1.285 119.989 121.223 0.085 0.000 2.327 166 L HA 0.628 4.964 4.340 -0.007 0.000 0.258 166 L C -0.050 176.890 176.870 0.117 0.000 1.024 166 L CA -1.306 53.593 54.840 0.098 0.000 0.825 166 L CB 1.693 43.820 42.059 0.114 0.000 1.386 166 L HN 0.109 nan 8.230 nan 0.000 0.417 167 D N -0.280 120.180 120.400 0.101 0.000 2.313 167 D HA 0.161 4.797 4.640 -0.007 0.000 0.247 167 D C 1.204 177.590 176.300 0.143 0.000 1.094 167 D CA -0.352 53.698 54.000 0.083 0.000 0.925 167 D CB 1.144 41.967 40.800 0.038 0.000 1.188 167 D HN 0.506 nan 8.370 nan 0.000 0.430 168 R N 1.159 121.716 120.500 0.095 0.000 2.117 168 R HA -0.173 4.163 4.340 -0.007 0.000 0.243 168 R C 1.496 177.948 176.300 0.252 0.000 1.143 168 R CA 1.784 57.980 56.100 0.161 0.000 0.968 168 R CB -0.922 29.125 30.300 -0.421 0.000 0.863 168 R HN 0.413 nan 8.270 nan 0.000 0.444 169 S N 0.308 116.068 115.700 0.100 0.000 2.507 169 S HA 0.082 4.548 4.470 -0.007 0.000 0.235 169 S C 1.706 176.398 174.600 0.153 0.000 0.988 169 S CA 0.578 58.843 58.200 0.108 0.000 0.944 169 S CB 0.254 63.476 63.200 0.037 0.000 0.762 169 S HN 0.522 nan 8.310 nan 0.000 0.526 170 A N 0.517 123.439 122.820 0.170 0.000 2.503 170 A HA 0.602 4.918 4.320 -0.007 0.000 0.263 170 A C 0.348 178.040 177.584 0.181 0.000 1.258 170 A CA -0.459 51.673 52.037 0.158 0.000 0.936 170 A CB 0.035 19.106 19.000 0.119 0.000 1.070 170 A HN 0.533 nan 8.150 nan 0.000 0.522 171 I N 0.991 121.710 120.570 0.248 0.000 2.411 171 I HA 0.267 4.433 4.170 -0.007 0.000 0.284 171 I C -0.891 175.318 176.117 0.154 0.000 1.012 171 I CA -0.903 60.510 61.300 0.188 0.000 1.119 171 I CB 1.860 40.001 38.000 0.236 0.000 1.261 171 I HN 0.085 nan 8.210 nan 0.000 0.448 172 L N 7.072 128.343 121.223 0.080 0.000 2.360 172 L HA 0.305 4.641 4.340 -0.007 0.000 0.276 172 L C -0.923 175.904 176.870 -0.071 0.000 1.121 172 L CA 0.406 55.300 54.840 0.090 0.000 0.845 172 L CB 0.390 42.509 42.059 0.099 0.000 1.143 172 L HN 0.377 nan 8.230 nan 0.000 0.452 173 F N 5.820 125.683 119.950 -0.145 0.000 2.371 173 F HA 0.519 5.042 4.527 -0.006 0.000 0.363 173 F C -0.523 175.232 175.800 -0.075 0.000 1.122 173 F CA -0.457 57.396 58.000 -0.245 0.000 1.129 173 F CB 0.946 39.785 39.000 -0.268 0.000 1.173 173 F HN 0.193 nan 8.300 nan 0.000 0.489 174 V N 5.303 124.963 119.914 -0.423 0.000 2.398 174 V HA 0.611 4.726 4.120 -0.007 0.000 0.286 174 V C -0.383 175.631 176.094 -0.133 0.000 1.026 174 V CA -0.417 61.796 62.300 -0.145 0.000 0.868 174 V CB 1.284 33.035 31.823 -0.121 0.000 0.982 174 V HN 0.767 nan 8.190 nan 0.000 0.443 175 S N 2.360 118.125 115.700 0.108 0.000 2.537 175 S HA 0.402 4.868 4.470 -0.007 0.000 0.271 175 S C 0.659 175.435 174.600 0.292 0.000 1.148 175 S CA 0.115 58.404 58.200 0.149 0.000 0.868 175 S CB 2.171 65.483 63.200 0.188 0.000 1.115 175 S HN 0.876 nan 8.310 nan 0.000 0.461 176 S N 2.284 118.120 115.700 0.226 0.000 2.524 176 S HA 0.221 4.687 4.470 -0.007 0.000 0.216 176 S C 0.266 175.135 174.600 0.448 0.000 0.987 176 S CA -0.164 58.189 58.200 0.255 0.000 0.909 176 S CB -0.367 62.920 63.200 0.145 0.000 0.781 176 S HN 0.604 nan 8.310 nan 0.000 0.521 177 N N 1.799 120.642 118.700 0.239 0.000 2.426 177 N HA 0.524 5.260 4.740 -0.007 0.000 0.257 177 N C 0.874 176.267 175.510 -0.195 0.000 1.002 177 N CA 0.257 53.305 53.050 -0.003 0.000 0.942 177 N CB 1.577 39.800 38.487 -0.439 0.000 1.112 177 N HN 0.278 nan 8.380 nan 0.000 0.499 178 A N 3.639 126.303 122.820 -0.259 0.000 1.933 178 A HA -0.135 4.181 4.320 -0.007 0.000 0.218 178 A C 1.867 179.070 177.584 -0.635 0.000 1.175 178 A CA 0.933 52.470 52.037 -0.833 0.000 0.628 178 A CB -0.627 17.657 19.000 -1.193 0.000 0.814 178 A HN 0.899 nan 8.150 nan 0.000 0.444 179 W N -0.360 120.783 121.300 -0.261 0.000 2.402 179 W HA -0.107 4.549 4.660 -0.006 0.000 0.286 179 W C 1.056 177.556 176.519 -0.031 0.000 1.221 179 W CA 1.142 58.383 57.345 -0.173 0.000 1.257 179 W CB -0.778 28.628 29.460 -0.090 0.000 1.120 179 W HN 0.358 nan 8.180 nan 0.000 0.551 180 D N 1.481 121.477 120.400 -0.673 0.000 2.162 180 D HA -0.048 4.588 4.640 -0.007 0.000 0.203 180 D C 2.460 178.697 176.300 -0.105 0.000 0.967 180 D CA 2.102 55.824 54.000 -0.464 0.000 0.840 180 D CB -0.322 40.039 40.800 -0.731 0.000 0.972 180 D HN 0.091 nan 8.370 nan 0.000 0.482 181 A N -0.496 122.282 122.820 -0.070 0.000 2.015 181 A HA -0.109 4.207 4.320 -0.007 0.000 0.219 181 A C 2.301 179.902 177.584 0.027 0.000 1.163 181 A CA 1.890 53.974 52.037 0.080 0.000 0.646 181 A CB -0.698 18.429 19.000 0.211 0.000 0.806 181 A HN 0.258 nan 8.150 nan 0.000 0.448 182 T N -0.453 114.089 114.554 -0.019 0.000 2.812 182 T HA 0.016 4.362 4.350 -0.007 0.000 0.264 182 T C 2.009 176.733 174.700 0.040 0.000 1.042 182 T CA 1.297 63.393 62.100 -0.007 0.000 1.140 182 T CB -0.532 68.319 68.868 -0.029 0.000 0.870 182 T HN 0.558 nan 8.240 nan 0.000 0.445 183 G N 1.281 110.140 108.800 0.099 0.000 2.433 183 G HA2 -0.088 3.868 3.960 -0.007 0.000 0.216 183 G HA3 -0.088 3.868 3.960 -0.007 0.000 0.216 183 G C 1.852 176.602 174.900 -0.251 0.000 1.186 183 G CA 0.979 46.176 45.100 0.162 0.000 0.779 183 G HN 0.560 nan 8.290 nan 0.000 0.543 184 A N 0.434 122.872 122.820 -0.637 0.000 1.883 184 A HA -0.060 4.256 4.320 -0.007 0.000 0.217 184 A C 2.450 179.860 177.584 -0.290 0.000 1.186 184 A CA 1.866 53.368 52.037 -0.892 0.000 0.624 184 A CB -0.472 17.792 19.000 -1.226 0.000 0.822 184 A HN 0.230 nan 8.150 nan 0.000 0.444 185 R N -1.461 118.928 120.500 -0.185 0.000 2.091 185 R HA -0.169 4.167 4.340 -0.007 0.000 0.238 185 R C 1.918 178.126 176.300 -0.153 0.000 1.136 185 R CA 1.852 57.863 56.100 -0.150 0.000 0.959 185 R CB -0.792 29.389 30.300 -0.197 0.000 0.856 185 R HN 0.670 nan 8.270 nan 0.000 0.437 186 Y N -0.618 119.642 120.300 -0.066 0.000 2.242 186 Y HA -0.195 4.350 4.550 -0.007 0.000 0.291 186 Y C 2.051 177.920 175.900 -0.051 0.000 1.137 186 Y CA 1.111 59.185 58.100 -0.043 0.000 1.181 186 Y CB -0.667 37.790 38.460 -0.006 0.000 0.989 186 Y HN 0.028 nan 8.280 nan 0.000 0.527 187 F N -0.415 119.470 119.950 -0.108 0.000 2.102 187 F HA 0.024 4.546 4.527 -0.008 0.000 0.298 187 F C 2.092 177.722 175.800 -0.283 0.000 1.105 187 F CA 2.053 59.914 58.000 -0.233 0.000 1.239 187 F CB -0.254 38.459 39.000 -0.478 0.000 0.991 187 F HN 0.082 nan 8.300 nan 0.000 0.474 188 G N -2.163 106.468 108.800 -0.282 0.000 2.935 188 G HA2 -0.111 3.845 3.960 -0.007 0.000 0.213 188 G HA3 -0.111 3.845 3.960 -0.007 0.000 0.213 188 G C 0.013 174.823 174.900 -0.150 0.000 0.984 188 G CA -0.352 44.557 45.100 -0.319 0.000 0.790 188 G HN 0.093 nan 8.290 nan 0.000 0.538 189 F N 2.261 122.214 119.950 0.005 0.000 2.518 189 F HA 0.459 4.982 4.527 -0.007 0.000 0.359 189 F C -1.777 174.049 175.800 0.043 0.000 1.118 189 F CA -1.997 56.040 58.000 0.061 0.000 1.287 189 F CB 0.545 39.595 39.000 0.083 0.000 1.132 189 F HN -0.159 nan 8.300 nan 0.000 0.587 190 P HA 0.161 nan 4.420 nan 0.000 0.276 190 P C -0.767 176.704 177.300 0.285 0.000 1.235 190 P CA -0.042 63.185 63.100 0.212 0.000 0.772 190 P CB 0.734 32.604 31.700 0.282 0.000 0.871 191 T N 2.862 117.534 114.554 0.197 0.000 2.823 191 T HA 0.358 4.704 4.350 -0.007 0.000 0.279 191 T C -0.730 174.177 174.700 0.345 0.000 0.998 191 T CA -0.255 62.005 62.100 0.267 0.000 0.994 191 T CB 0.687 69.660 68.868 0.174 0.000 0.960 191 T HN 0.349 nan 8.240 nan 0.000 0.448 192 C N 5.583 125.112 119.300 0.381 0.000 2.316 192 C HA 0.616 5.072 4.460 -0.007 0.000 0.324 192 C C -0.805 174.409 174.990 0.372 0.000 1.226 192 C CA -1.023 58.227 59.018 0.387 0.000 1.450 192 C CB -1.070 26.834 27.740 0.273 0.000 2.123 192 C HN 0.941 nan 8.230 nan 0.000 0.454 193 W N 8.136 129.534 121.300 0.163 0.000 2.335 193 W HA 0.557 5.213 4.660 -0.008 0.000 0.306 193 W C -0.599 175.987 176.519 0.111 0.000 1.216 193 W CA -1.348 56.092 57.345 0.158 0.000 1.237 193 W CB 0.550 30.125 29.460 0.192 0.000 1.243 193 W HN 0.493 nan 8.180 nan 0.000 0.493 194 I N 7.148 127.649 120.570 -0.116 0.000 2.291 194 I HA 0.009 4.175 4.170 -0.007 0.000 0.292 194 I C -0.155 175.542 176.117 -0.700 0.000 1.064 194 I CA -0.344 60.776 61.300 -0.299 0.000 1.269 194 I CB 0.232 38.157 38.000 -0.126 0.000 1.418 194 I HN 0.385 nan 8.210 nan 0.000 0.485 195 N N 6.570 124.781 118.700 -0.814 0.000 2.626 195 N HA 0.324 5.060 4.740 -0.007 0.000 0.242 195 N C 0.714 175.955 175.510 -0.449 0.000 1.005 195 N CA -0.407 52.112 53.050 -0.885 0.000 0.905 195 N CB 1.085 38.772 38.487 -1.334 0.000 1.128 195 N HN 0.368 nan 8.380 nan 0.000 0.512 196 R N 0.301 120.603 120.500 -0.331 0.000 2.075 196 R HA 0.054 4.389 4.340 -0.007 0.000 0.220 196 R C 0.895 177.103 176.300 -0.154 0.000 1.118 196 R CA 1.386 57.342 56.100 -0.240 0.000 0.986 196 R CB -0.098 30.038 30.300 -0.273 0.000 0.884 196 R HN 0.543 nan 8.270 nan 0.000 0.439 197 T N -1.510 112.975 114.554 -0.114 0.000 3.312 197 T HA 0.240 4.586 4.350 -0.007 0.000 0.251 197 T C 0.966 175.651 174.700 -0.025 0.000 1.012 197 T CA 0.178 62.248 62.100 -0.050 0.000 0.925 197 T CB 0.397 69.259 68.868 -0.009 0.000 1.049 197 T HN 0.424 nan 8.240 nan 0.000 0.583 198 G N 1.599 110.367 108.800 -0.053 0.000 2.323 198 G HA2 -0.271 3.685 3.960 -0.007 0.000 0.292 198 G HA3 -0.271 3.685 3.960 -0.007 0.000 0.292 198 G C -0.171 174.768 174.900 0.065 0.000 1.040 198 G CA -0.027 45.069 45.100 -0.006 0.000 0.942 198 G HN 0.725 nan 8.290 nan 0.000 0.506 199 N N -1.519 117.243 118.700 0.104 0.000 2.413 199 N HA 0.644 5.379 4.740 -0.007 0.000 0.266 199 N C 0.502 176.258 175.510 0.410 0.000 1.238 199 N CA -0.322 52.875 53.050 0.245 0.000 0.972 199 N CB 1.379 40.059 38.487 0.322 0.000 1.210 199 N HN 0.466 nan 8.380 nan 0.000 0.547 200 V N -1.403 118.747 119.914 0.394 0.000 2.850 200 V HA 0.512 4.627 4.120 -0.007 0.000 0.315 200 V C -0.359 175.921 176.094 0.309 0.000 1.064 200 V CA -0.951 61.576 62.300 0.379 0.000 0.979 200 V CB 0.973 32.923 31.823 0.211 0.000 1.039 200 V HN 0.429 nan 8.190 nan 0.000 0.452 201 F N 1.671 121.598 119.950 -0.040 0.000 2.410 201 F HA 0.407 4.929 4.527 -0.008 0.000 0.334 201 F C 1.024 176.714 175.800 -0.183 0.000 1.134 201 F CA -0.113 57.653 58.000 -0.391 0.000 1.227 201 F CB 0.630 39.400 39.000 -0.384 0.000 1.194 201 F HN 0.653 nan 8.300 nan 0.000 0.571 202 E N 2.538 122.327 120.200 -0.686 0.000 2.404 202 E HA -0.004 4.342 4.350 -0.007 0.000 0.261 202 E C -0.331 176.170 176.600 -0.165 0.000 1.074 202 E CA 0.008 56.191 56.400 -0.363 0.000 0.917 202 E CB 0.435 29.886 29.700 -0.415 0.000 0.965 202 E HN 0.439 nan 8.360 nan 0.000 0.433 203 E N 2.082 122.245 120.200 -0.062 0.000 2.280 203 E HA 0.134 4.480 4.350 -0.007 0.000 0.279 203 E C 0.014 176.617 176.600 0.005 0.000 1.325 203 E CA -0.138 56.264 56.400 0.002 0.000 1.486 203 E CB -0.041 29.667 29.700 0.014 0.000 1.466 203 E HN 0.366 nan 8.360 nan 0.000 0.473 204 M N -0.528 119.080 119.600 0.012 0.000 2.778 204 M HA 0.204 4.680 4.480 -0.007 0.000 0.359 204 M C 0.823 177.214 176.300 0.152 0.000 1.216 204 M CA -0.173 55.163 55.300 0.061 0.000 0.935 204 M CB 0.943 33.574 32.600 0.051 0.000 1.330 204 M HN 0.394 nan 8.290 nan 0.000 0.516 205 G N 0.443 109.309 108.800 0.110 0.000 2.143 205 G HA2 -0.177 3.779 3.960 -0.007 0.000 0.249 205 G HA3 -0.177 3.779 3.960 -0.007 0.000 0.249 205 G C -0.137 174.775 174.900 0.020 0.000 0.981 205 G CA -0.028 45.141 45.100 0.114 0.000 0.665 205 G HN 0.452 nan 8.290 nan 0.000 0.528 206 Q N -0.361 119.452 119.800 0.022 0.000 2.528 206 Q HA 0.796 5.131 4.340 -0.007 0.000 0.289 206 Q C -0.120 175.917 176.000 0.063 0.000 1.091 206 Q CA 0.270 56.043 55.803 -0.050 0.000 0.797 206 Q CB 2.169 30.806 28.738 -0.169 0.000 1.466 206 Q HN 0.777 nan 8.270 nan 0.000 0.436 207 T N -1.645 112.785 114.554 -0.205 0.000 3.032 207 T HA 0.569 4.915 4.350 -0.007 0.000 0.312 207 T C -2.743 171.630 174.700 -0.545 0.000 1.078 207 T CA -1.493 60.272 62.100 -0.558 0.000 1.028 207 T CB 1.987 70.652 68.868 -0.340 0.000 1.091 207 T HN 0.295 nan 8.240 nan 0.000 0.457 208 P HA 0.267 nan 4.420 nan 0.000 0.274 208 P C 0.066 177.191 177.300 -0.291 0.000 1.237 208 P CA -0.178 62.722 63.100 -0.333 0.000 0.793 208 P CB 1.012 32.605 31.700 -0.178 0.000 0.977 209 D N 0.176 120.398 120.400 -0.295 0.000 2.178 209 D HA -0.050 4.586 4.640 -0.007 0.000 0.202 209 D C 0.059 175.906 176.300 -0.755 0.000 0.974 209 D CA 1.573 55.187 54.000 -0.644 0.000 0.841 209 D CB 0.280 40.500 40.800 -0.967 0.000 0.953 209 D HN 0.459 nan 8.370 nan 0.000 0.478 210 W N 0.923 122.207 121.300 -0.028 0.000 3.129 210 W HA 0.364 5.021 4.660 -0.006 0.000 0.333 210 W C -0.406 176.134 176.519 0.035 0.000 1.141 210 W CA -0.645 56.690 57.345 -0.015 0.000 1.224 210 W CB 1.370 30.815 29.460 -0.025 0.000 1.393 210 W HN -0.285 nan 8.180 nan 0.000 0.499 211 E N 2.540 122.886 120.200 0.243 0.000 2.185 211 E HA 0.473 4.819 4.350 -0.007 0.000 0.261 211 E C -1.079 175.565 176.600 0.072 0.000 0.879 211 E CA -0.319 56.190 56.400 0.182 0.000 0.756 211 E CB 1.842 31.652 29.700 0.183 0.000 1.152 211 E HN 0.322 nan 8.360 nan 0.000 0.416 212 V N 1.188 121.097 119.914 -0.008 0.000 3.113 212 V HA 0.565 4.681 4.120 -0.007 0.000 0.316 212 V C 0.603 176.604 176.094 -0.155 0.000 1.125 212 V CA -0.071 62.193 62.300 -0.059 0.000 1.026 212 V CB 1.378 33.178 31.823 -0.038 0.000 1.080 212 V HN 0.729 nan 8.190 nan 0.000 0.444 213 T N -1.696 112.775 114.554 -0.138 0.000 3.069 213 T HA 0.475 4.821 4.350 -0.007 0.000 0.252 213 T C 0.563 175.149 174.700 -0.190 0.000 1.053 213 T CA 0.539 62.534 62.100 -0.176 0.000 0.964 213 T CB -0.605 68.183 68.868 -0.133 0.000 1.005 213 T HN 1.833 nan 8.240 nan 0.000 0.532 214 S N -0.697 114.908 115.700 -0.158 0.000 2.663 214 S HA 0.407 4.873 4.470 -0.007 0.000 0.264 214 S C 0.125 174.667 174.600 -0.098 0.000 1.112 214 S CA -0.955 57.147 58.200 -0.164 0.000 0.823 214 S CB 0.225 63.338 63.200 -0.145 0.000 1.111 214 S HN 0.025 nan 8.310 nan 0.000 0.476 215 L N 0.725 121.900 121.223 -0.079 0.000 2.291 215 L HA 0.090 4.426 4.340 -0.007 0.000 0.214 215 L C 2.814 179.674 176.870 -0.016 0.000 1.120 215 L CA 0.692 55.520 54.840 -0.020 0.000 0.799 215 L CB -0.538 41.506 42.059 -0.026 0.000 0.925 215 L HN 0.693 nan 8.230 nan 0.000 0.446 216 R N 0.204 120.682 120.500 -0.037 0.000 2.096 216 R HA -0.203 4.132 4.340 -0.007 0.000 0.240 216 R C 2.372 178.655 176.300 -0.028 0.000 1.139 216 R CA 1.677 57.758 56.100 -0.030 0.000 0.952 216 R CB -0.417 29.860 30.300 -0.037 0.000 0.854 216 R HN 0.341 nan 8.270 nan 0.000 0.436 217 A N 0.356 123.151 122.820 -0.042 0.000 2.015 217 A HA -0.078 4.238 4.320 -0.007 0.000 0.219 217 A C 2.274 179.813 177.584 -0.074 0.000 1.163 217 A CA 1.087 53.090 52.037 -0.057 0.000 0.646 217 A CB -0.266 18.697 19.000 -0.062 0.000 0.806 217 A HN 0.133 nan 8.150 nan 0.000 0.448 218 V N -0.366 119.528 119.914 -0.034 0.000 2.407 218 V HA -0.226 3.890 4.120 -0.007 0.000 0.248 218 V C 2.546 178.697 176.094 0.096 0.000 1.055 218 V CA 1.965 64.263 62.300 -0.004 0.000 1.049 218 V CB -0.737 31.148 31.823 0.103 0.000 0.662 218 V HN 0.388 nan 8.190 nan 0.000 0.455 219 V N 0.123 120.098 119.914 0.102 0.000 2.343 219 V HA -0.271 3.845 4.120 -0.007 0.000 0.247 219 V C 2.379 178.539 176.094 0.110 0.000 1.051 219 V CA 2.056 64.445 62.300 0.148 0.000 1.036 219 V CB -0.772 31.082 31.823 0.052 0.000 0.654 219 V HN 0.639 nan 8.190 nan 0.000 0.451 220 E N 0.320 120.520 120.200 0.001 0.000 2.209 220 E HA -0.202 4.143 4.350 -0.007 0.000 0.196 220 E C 2.077 178.601 176.600 -0.125 0.000 0.993 220 E CA 1.117 57.489 56.400 -0.047 0.000 0.819 220 E CB -0.277 29.384 29.700 -0.067 0.000 0.745 220 E HN 0.553 nan 8.360 nan 0.000 0.477 221 L N -0.048 121.011 121.223 -0.272 0.000 2.275 221 L HA -0.038 4.298 4.340 -0.007 0.000 0.215 221 L C 0.700 177.202 176.870 -0.613 0.000 1.119 221 L CA 0.407 54.904 54.840 -0.572 0.000 0.790 221 L CB -0.198 41.243 42.059 -1.031 0.000 0.919 221 L HN -0.007 nan 8.230 nan 0.000 0.443 222 F N 0.000 119.864 119.950 -0.143 0.000 2.286 222 F HA 0.000 4.527 4.527 -0.001 0.000 0.279 222 F CA 0.000 57.943 58.000 -0.096 0.000 1.383 222 F CB 0.000 38.947 39.000 -0.088 0.000 1.145 222 F HN 0.000 nan 8.300 nan 0.000 0.574