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 12gs_1_A DATA FIRST_RESID 2 DATA SEQUENCE PYTVVYFPVR GRCAALRMLL ADQGQSWKEE VVTVETWQEG SLKASCLYGQ DATA SEQUENCE LPKFQDGDLT LYQSNTILRH LGRTLGLYGK DQQEAALVDM VNDGVEDLRC DATA SEQUENCE KYISLIYTNY EAGKDDYVKA LPGQLKPFET LLSQNQGGKT FIVGDQISFA DATA SEQUENCE DYNLLDLLLI HEVLAPGCLD AFPLLSAYVG RLSARPKLKA FLASPEYVNL DATA SEQUENCE PINGNGKQ 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.144 177.300 -0.260 0.000 1.155 2 P CA 0.000 62.929 63.100 -0.285 0.000 0.800 2 P CB 0.000 31.591 31.700 -0.181 0.000 0.726 3 Y N -0.123 120.157 120.300 -0.035 0.000 2.342 3 Y HA 0.670 5.224 4.550 0.006 0.000 0.334 3 Y C 0.251 176.064 175.900 -0.145 0.000 1.067 3 Y CA -0.189 57.817 58.100 -0.156 0.000 1.128 3 Y CB 1.967 40.456 38.460 0.047 0.000 1.200 3 Y HN 0.096 nan 8.280 nan 0.000 0.464 4 T N 2.987 117.391 114.554 -0.251 0.000 2.928 4 T HA 0.461 4.814 4.350 0.005 0.000 0.296 4 T C -1.106 173.467 174.700 -0.212 0.000 1.000 4 T CA -0.737 61.292 62.100 -0.119 0.000 0.989 4 T CB 1.179 69.980 68.868 -0.112 0.000 1.005 4 T HN 0.522 nan 8.240 nan 0.000 0.442 5 V N 2.573 122.546 119.914 0.099 0.000 2.417 5 V HA 0.841 4.964 4.120 0.005 0.000 0.291 5 V C -0.790 175.388 176.094 0.140 0.000 1.024 5 V CA -0.541 61.861 62.300 0.170 0.000 0.861 5 V CB 1.342 33.311 31.823 0.243 0.000 0.985 5 V HN 0.649 nan 8.190 nan 0.000 0.436 6 V N 7.746 127.720 119.914 0.101 0.000 2.347 6 V HA 0.649 4.772 4.120 0.005 0.000 0.280 6 V C -0.547 175.624 176.094 0.128 0.000 1.021 6 V CA -0.281 62.071 62.300 0.085 0.000 0.847 6 V CB 0.788 32.642 31.823 0.052 0.000 0.990 6 V HN 0.982 nan 8.190 nan 0.000 0.444 7 Y N 4.274 124.502 120.300 -0.119 0.000 2.750 7 Y HA 0.611 5.164 4.550 0.004 0.000 0.335 7 Y C -0.866 174.867 175.900 -0.278 0.000 1.252 7 Y CA -1.981 55.986 58.100 -0.223 0.000 1.064 7 Y CB 1.442 39.885 38.460 -0.027 0.000 1.321 7 Y HN 0.480 nan 8.280 nan 0.000 0.451 8 F N 3.787 123.399 119.950 -0.563 0.000 2.403 8 F HA 0.378 4.909 4.527 0.006 0.000 0.320 8 F C -1.656 173.956 175.800 -0.314 0.000 1.176 8 F CA -1.786 55.936 58.000 -0.463 0.000 1.206 8 F CB 0.104 38.733 39.000 -0.618 0.000 1.235 8 F HN 0.183 nan 8.300 nan 0.000 0.565 9 P HA 0.132 nan 4.420 nan 0.000 0.230 9 P C -0.958 176.352 177.300 0.016 0.000 1.791 9 P CA 0.292 63.416 63.100 0.039 0.000 1.020 9 P CB -0.181 31.543 31.700 0.039 0.000 1.977 10 V N -0.614 119.316 119.914 0.027 0.000 3.206 10 V HA 0.475 4.598 4.120 0.005 0.000 0.305 10 V C 1.158 177.370 176.094 0.198 0.000 1.257 10 V CA -1.138 61.193 62.300 0.051 0.000 1.057 10 V CB 2.407 34.232 31.823 0.003 0.000 1.075 10 V HN -0.028 nan 8.190 nan 0.000 0.443 11 R N 1.113 121.700 120.500 0.144 0.000 2.055 11 R HA 0.299 4.642 4.340 0.005 0.000 0.226 11 R C 1.785 178.262 176.300 0.295 0.000 1.135 11 R CA 1.265 57.465 56.100 0.167 0.000 0.959 11 R CB -0.773 29.526 30.300 -0.002 0.000 0.854 11 R HN 1.373 nan 8.270 nan 0.000 0.431 12 G N 1.488 110.453 108.800 0.275 0.000 2.672 12 G HA2 -0.417 3.546 3.960 0.005 0.000 0.356 12 G HA3 -0.417 3.546 3.960 0.005 0.000 0.356 12 G C 0.547 175.578 174.900 0.217 0.000 1.312 12 G CA 1.036 46.330 45.100 0.322 0.000 0.980 12 G HN 0.395 nan 8.290 nan 0.000 0.540 13 R N -0.845 119.769 120.500 0.191 0.000 2.328 13 R HA 0.217 4.560 4.340 0.005 0.000 0.200 13 R C 1.792 177.975 176.300 -0.195 0.000 0.983 13 R CA 0.572 56.668 56.100 -0.007 0.000 1.062 13 R CB -0.382 29.918 30.300 -0.001 0.000 0.956 13 R HN 0.373 nan 8.270 nan 0.000 0.479 14 C N -1.112 118.045 119.300 -0.238 0.000 3.065 14 C HA 0.293 4.756 4.460 0.005 0.000 0.285 14 C C 2.438 177.396 174.990 -0.054 0.000 1.257 14 C CA -0.125 58.734 59.018 -0.265 0.000 1.691 14 C CB 0.118 27.616 27.740 -0.402 0.000 2.089 14 C HN 0.567 nan 8.230 nan 0.000 0.630 15 A N 1.278 124.138 122.820 0.066 0.000 1.883 15 A HA -0.040 4.283 4.320 0.005 0.000 0.217 15 A C 2.352 180.013 177.584 0.127 0.000 1.186 15 A CA 2.264 54.414 52.037 0.189 0.000 0.624 15 A CB -0.903 18.229 19.000 0.220 0.000 0.822 15 A HN 0.553 nan 8.150 nan 0.000 0.444 16 A N 0.225 123.071 122.820 0.043 0.000 1.877 16 A HA -0.022 4.301 4.320 0.005 0.000 0.216 16 A C 2.149 179.652 177.584 -0.135 0.000 1.186 16 A CA 1.829 53.875 52.037 0.015 0.000 0.620 16 A CB -0.886 18.128 19.000 0.023 0.000 0.822 16 A HN 1.086 nan 8.150 nan 0.000 0.443 17 L N -1.979 119.104 121.223 -0.235 0.000 2.141 17 L HA 0.015 4.358 4.340 0.005 0.000 0.209 17 L C 2.171 178.694 176.870 -0.578 0.000 1.094 17 L CA 1.970 56.554 54.840 -0.427 0.000 0.763 17 L CB -0.643 41.128 42.059 -0.480 0.000 0.908 17 L HN 0.172 nan 8.230 nan 0.000 0.437 18 R N -0.304 119.926 120.500 -0.449 0.000 2.073 18 R HA 0.056 4.399 4.340 0.005 0.000 0.229 18 R C 2.308 178.144 176.300 -0.773 0.000 1.120 18 R CA 1.827 57.556 56.100 -0.617 0.000 0.967 18 R CB -0.423 29.870 30.300 -0.012 0.000 0.862 18 R HN 0.398 nan 8.270 nan 0.000 0.436 19 M N 0.413 119.758 119.600 -0.425 0.000 2.117 19 M HA -0.183 4.300 4.480 0.005 0.000 0.262 19 M C 2.347 178.293 176.300 -0.589 0.000 1.065 19 M CA 1.494 56.583 55.300 -0.353 0.000 1.114 19 M CB -0.321 32.319 32.600 0.067 0.000 1.361 19 M HN 0.232 nan 8.290 nan 0.000 0.408 20 L N 0.661 121.347 121.223 -0.896 0.000 1.989 20 L HA -0.252 4.092 4.340 0.005 0.000 0.211 20 L C 2.268 178.661 176.870 -0.795 0.000 1.071 20 L CA 1.550 55.571 54.840 -1.365 0.000 0.749 20 L CB -0.249 41.166 42.059 -1.074 0.000 0.890 20 L HN 0.255 nan 8.230 nan 0.000 0.431 21 L N -0.384 120.395 121.223 -0.739 0.000 2.046 21 L HA -0.217 4.126 4.340 0.005 0.000 0.208 21 L C 2.820 179.521 176.870 -0.281 0.000 1.077 21 L CA 1.263 55.762 54.840 -0.568 0.000 0.747 21 L CB -0.829 40.651 42.059 -0.965 0.000 0.896 21 L HN 0.389 nan 8.230 nan 0.000 0.432 22 A N -0.221 122.383 122.820 -0.359 0.000 1.877 22 A HA -0.285 4.038 4.320 0.005 0.000 0.216 22 A C 1.998 179.538 177.584 -0.073 0.000 1.186 22 A CA 2.125 54.094 52.037 -0.113 0.000 0.620 22 A CB -0.708 18.012 19.000 -0.466 0.000 0.822 22 A HN 0.409 nan 8.150 nan 0.000 0.443 23 D N -1.054 119.266 120.400 -0.134 0.000 2.178 23 D HA -0.112 4.532 4.640 0.005 0.000 0.201 23 D C 1.769 178.069 176.300 -0.001 0.000 0.980 23 D CA 0.978 54.976 54.000 -0.003 0.000 0.842 23 D CB -0.003 40.880 40.800 0.137 0.000 0.948 23 D HN 0.297 nan 8.370 nan 0.000 0.472 24 Q N -0.701 119.055 119.800 -0.073 0.000 2.403 24 Q HA 0.200 4.543 4.340 0.005 0.000 0.203 24 Q C 1.246 177.252 176.000 0.010 0.000 0.932 24 Q CA 0.675 56.456 55.803 -0.036 0.000 0.945 24 Q CB 0.537 29.220 28.738 -0.092 0.000 1.045 24 Q HN 0.379 nan 8.270 nan 0.000 0.511 25 G N 1.275 110.094 108.800 0.031 0.000 2.160 25 G HA2 -0.227 3.736 3.960 0.005 0.000 0.251 25 G HA3 -0.227 3.736 3.960 0.005 0.000 0.251 25 G C 0.045 175.007 174.900 0.104 0.000 1.008 25 G CA 0.061 45.201 45.100 0.066 0.000 0.724 25 G HN 0.196 nan 8.290 nan 0.000 0.514 26 Q N 0.313 120.198 119.800 0.142 0.000 2.227 26 Q HA 0.601 4.944 4.340 0.005 0.000 0.245 26 Q C 0.597 176.821 176.000 0.374 0.000 0.926 26 Q CA 0.291 56.239 55.803 0.242 0.000 0.895 26 Q CB 1.704 30.607 28.738 0.275 0.000 1.230 26 Q HN 0.788 nan 8.270 nan 0.000 0.450 27 S N 0.679 116.585 115.700 0.343 0.000 2.509 27 S HA 0.797 5.270 4.470 0.005 0.000 0.297 27 S C -0.876 174.014 174.600 0.483 0.000 1.118 27 S CA -0.735 57.642 58.200 0.295 0.000 1.074 27 S CB 0.894 64.156 63.200 0.103 0.000 1.038 27 S HN 0.646 nan 8.310 nan 0.000 0.498 28 W N 1.251 122.614 121.300 0.105 0.000 3.074 28 W HA 0.777 5.440 4.660 0.005 0.000 0.332 28 W C -1.482 175.075 176.519 0.064 0.000 1.253 28 W CA -1.039 56.377 57.345 0.119 0.000 1.180 28 W CB 0.878 30.434 29.460 0.161 0.000 1.445 28 W HN 0.757 nan 8.180 nan 0.000 0.573 29 K N 1.487 121.995 120.400 0.180 0.000 2.164 29 K HA 0.398 4.721 4.320 0.005 0.000 0.258 29 K C -0.744 175.950 176.600 0.157 0.000 0.951 29 K CA -0.206 56.101 56.287 0.033 0.000 0.844 29 K CB 1.562 34.078 32.500 0.027 0.000 1.099 29 K HN 0.427 nan 8.250 nan 0.000 0.435 30 E N 3.081 123.328 120.200 0.078 0.000 2.133 30 E HA 0.166 4.519 4.350 0.005 0.000 0.274 30 E C -0.837 175.823 176.600 0.101 0.000 0.930 30 E CA -0.530 55.970 56.400 0.166 0.000 0.770 30 E CB 1.624 31.423 29.700 0.164 0.000 1.104 30 E HN 0.529 nan 8.360 nan 0.000 0.403 31 E N 2.466 122.729 120.200 0.105 0.000 2.101 31 E HA 0.230 4.583 4.350 0.005 0.000 0.260 31 E C -0.591 176.047 176.600 0.064 0.000 0.897 31 E CA -0.599 55.840 56.400 0.065 0.000 0.744 31 E CB 1.791 31.520 29.700 0.048 0.000 1.140 31 E HN 0.176 nan 8.360 nan 0.000 0.419 32 V N 3.555 123.502 119.914 0.055 0.000 2.488 32 V HA 0.132 4.255 4.120 0.005 0.000 0.277 32 V C 0.389 176.492 176.094 0.015 0.000 1.046 32 V CA -0.507 61.818 62.300 0.042 0.000 0.986 32 V CB 1.312 33.166 31.823 0.052 0.000 0.989 32 V HN 0.301 nan 8.190 nan 0.000 0.475 33 V N 4.965 124.850 119.914 -0.047 0.000 2.370 33 V HA 0.386 4.510 4.120 0.005 0.000 0.283 33 V C 0.579 176.705 176.094 0.052 0.000 1.023 33 V CA -0.473 61.799 62.300 -0.046 0.000 0.857 33 V CB 1.828 33.516 31.823 -0.226 0.000 0.985 33 V HN 1.042 nan 8.190 nan 0.000 0.443 34 T N 1.585 116.214 114.554 0.126 0.000 2.882 34 T HA 0.284 4.638 4.350 0.005 0.000 0.287 34 T C 1.221 176.077 174.700 0.260 0.000 1.014 34 T CA -0.102 62.097 62.100 0.165 0.000 1.049 34 T CB 1.767 70.701 68.868 0.111 0.000 1.001 34 T HN 0.307 nan 8.240 nan 0.000 0.525 35 V N 1.490 121.535 119.914 0.218 0.000 2.469 35 V HA -0.172 3.951 4.120 0.005 0.000 0.251 35 V C 2.263 178.497 176.094 0.234 0.000 1.064 35 V CA 2.289 64.720 62.300 0.217 0.000 1.066 35 V CB -0.923 30.946 31.823 0.077 0.000 0.667 35 V HN 0.983 nan 8.190 nan 0.000 0.461 36 E N -0.229 120.070 120.200 0.165 0.000 2.047 36 E HA -0.146 4.207 4.350 0.005 0.000 0.191 36 E C 2.254 178.944 176.600 0.151 0.000 0.987 36 E CA 1.895 58.373 56.400 0.130 0.000 0.799 36 E CB -0.634 29.118 29.700 0.086 0.000 0.752 36 E HN 0.598 nan 8.360 nan 0.000 0.449 37 T N 0.632 115.288 114.554 0.169 0.000 2.720 37 T HA -0.206 4.147 4.350 0.005 0.000 0.268 37 T C 1.252 176.084 174.700 0.221 0.000 1.037 37 T CA 1.138 63.334 62.100 0.161 0.000 1.144 37 T CB -0.364 68.597 68.868 0.155 0.000 0.864 37 T HN 0.381 nan 8.240 nan 0.000 0.444 38 W N 1.756 123.121 121.300 0.107 0.000 2.354 38 W HA -0.133 4.530 4.660 0.006 0.000 0.315 38 W C 2.016 178.595 176.519 0.099 0.000 1.206 38 W CA 1.089 58.519 57.345 0.140 0.000 1.290 38 W CB -0.266 29.383 29.460 0.315 0.000 1.152 38 W HN 0.325 nan 8.180 nan 0.000 0.489 39 Q N 0.047 119.980 119.800 0.222 0.000 2.443 39 Q HA -0.223 4.120 4.340 0.005 0.000 0.213 39 Q C 2.013 178.006 176.000 -0.013 0.000 0.982 39 Q CA 1.100 56.947 55.803 0.073 0.000 0.894 39 Q CB -0.270 28.534 28.738 0.109 0.000 0.947 39 Q HN 0.314 nan 8.270 nan 0.000 0.480 40 E N -0.405 119.788 120.200 -0.011 0.000 2.150 40 E HA -0.154 4.199 4.350 0.005 0.000 0.193 40 E C 1.331 177.875 176.600 -0.094 0.000 0.985 40 E CA 1.227 57.608 56.400 -0.032 0.000 0.814 40 E CB 0.130 29.826 29.700 -0.007 0.000 0.752 40 E HN 0.459 nan 8.360 nan 0.000 0.466 41 G N 0.330 109.017 108.800 -0.188 0.000 2.284 41 G HA2 -0.407 3.557 3.960 0.005 0.000 0.230 41 G HA3 -0.407 3.557 3.960 0.005 0.000 0.230 41 G C 1.295 176.049 174.900 -0.242 0.000 1.021 41 G CA 1.346 46.293 45.100 -0.255 0.000 0.619 41 G HN 0.497 nan 8.290 nan 0.000 0.510 42 S N 0.537 116.144 115.700 -0.155 0.000 2.356 42 S HA 0.050 4.523 4.470 0.005 0.000 0.223 42 S C 2.300 176.824 174.600 -0.126 0.000 1.032 42 S CA 1.719 59.851 58.200 -0.114 0.000 1.005 42 S CB -0.293 62.870 63.200 -0.061 0.000 0.867 42 S HN 0.776 nan 8.310 nan 0.000 0.449 43 L N 1.413 122.557 121.223 -0.131 0.000 2.017 43 L HA -0.105 4.238 4.340 0.005 0.000 0.208 43 L C 2.885 179.645 176.870 -0.184 0.000 1.073 43 L CA 2.229 57.026 54.840 -0.071 0.000 0.745 43 L CB -0.680 41.417 42.059 0.063 0.000 0.894 43 L HN 0.490 nan 8.230 nan 0.000 0.432 44 K N -0.027 120.014 120.400 -0.599 0.000 2.074 44 K HA -0.226 4.097 4.320 0.005 0.000 0.209 44 K C 1.861 178.288 176.600 -0.289 0.000 1.048 44 K CA 1.625 57.465 56.287 -0.745 0.000 0.926 44 K CB -0.100 31.641 32.500 -1.266 0.000 0.713 44 K HN 0.409 nan 8.250 nan 0.000 0.444 45 A N 0.765 123.440 122.820 -0.241 0.000 2.067 45 A HA -0.114 4.209 4.320 0.005 0.000 0.219 45 A C 1.987 179.508 177.584 -0.106 0.000 1.158 45 A CA 1.925 53.874 52.037 -0.146 0.000 0.661 45 A CB -0.445 18.480 19.000 -0.124 0.000 0.801 45 A HN 0.570 nan 8.150 nan 0.000 0.452 46 S N -1.901 113.750 115.700 -0.081 0.000 2.528 46 S HA 0.055 4.529 4.470 0.005 0.000 0.219 46 S C 0.595 175.175 174.600 -0.032 0.000 0.985 46 S CA 0.090 58.269 58.200 -0.034 0.000 0.914 46 S CB -0.964 62.243 63.200 0.012 0.000 0.776 46 S HN 0.413 nan 8.310 nan 0.000 0.526 47 C N 2.618 121.875 119.300 -0.071 0.000 2.514 47 C HA 0.392 4.855 4.460 0.005 0.000 0.392 47 C C 1.864 176.508 174.990 -0.577 0.000 1.294 47 C CA -0.755 58.103 59.018 -0.266 0.000 1.957 47 C CB 0.084 27.845 27.740 0.035 0.000 2.541 47 C HN 0.619 nan 8.230 nan 0.000 0.569 48 L N 3.534 124.028 121.223 -1.216 0.000 1.997 48 L HA -0.186 4.157 4.340 0.005 0.000 0.216 48 L C 1.291 177.730 176.870 -0.718 0.000 1.074 48 L CA 2.344 56.633 54.840 -0.918 0.000 0.763 48 L CB -0.562 40.842 42.059 -1.092 0.000 0.890 48 L HN 0.798 nan 8.230 nan 0.000 0.434 49 Y N -0.454 119.665 120.300 -0.300 0.000 2.658 49 Y HA 0.477 5.030 4.550 0.006 0.000 0.276 49 Y C 1.577 177.463 175.900 -0.025 0.000 1.167 49 Y CA -0.190 57.849 58.100 -0.102 0.000 1.230 49 Y CB -0.204 38.235 38.460 -0.036 0.000 1.144 49 Y HN 0.251 nan 8.280 nan 0.000 0.529 50 G N 0.569 109.396 108.800 0.045 0.000 2.203 50 G HA2 -0.259 3.704 3.960 0.005 0.000 0.263 50 G HA3 -0.259 3.704 3.960 0.005 0.000 0.263 50 G C -0.018 175.111 174.900 0.382 0.000 1.012 50 G CA 0.374 45.555 45.100 0.134 0.000 0.749 50 G HN 0.435 nan 8.290 nan 0.000 0.512 51 Q N -1.640 118.401 119.800 0.401 0.000 2.615 51 Q HA 0.781 5.124 4.340 0.005 0.000 0.298 51 Q C -0.313 175.931 176.000 0.407 0.000 1.023 51 Q CA -1.032 55.049 55.803 0.463 0.000 0.768 51 Q CB 1.827 30.748 28.738 0.305 0.000 1.500 51 Q HN 0.216 nan 8.270 nan 0.000 0.441 52 L N 1.331 122.701 121.223 0.246 0.000 2.303 52 L HA 0.633 4.976 4.340 0.005 0.000 0.266 52 L C -2.179 174.868 176.870 0.294 0.000 1.011 52 L CA -2.085 52.884 54.840 0.215 0.000 0.818 52 L CB 1.576 43.577 42.059 -0.098 0.000 1.326 52 L HN 0.454 nan 8.230 nan 0.000 0.435 53 P HA 0.145 nan 4.420 nan 0.000 0.274 53 P C -1.513 175.872 177.300 0.141 0.000 1.237 53 P CA -0.415 62.736 63.100 0.084 0.000 0.793 53 P CB 1.212 32.768 31.700 -0.240 0.000 0.977 54 K N 1.339 121.798 120.400 0.099 0.000 2.316 54 K HA 0.542 4.865 4.320 0.005 0.000 0.251 54 K C -1.882 174.721 176.600 0.006 0.000 0.934 54 K CA -0.707 55.560 56.287 -0.034 0.000 0.802 54 K CB 1.129 33.644 32.500 0.025 0.000 1.171 54 K HN 0.355 nan 8.250 nan 0.000 0.426 55 F N 2.248 122.042 119.950 -0.261 0.000 2.565 55 F HA 0.370 4.900 4.527 0.006 0.000 0.313 55 F C -1.297 174.407 175.800 -0.160 0.000 1.091 55 F CA -0.374 57.522 58.000 -0.174 0.000 0.915 55 F CB 2.304 41.195 39.000 -0.183 0.000 1.208 55 F HN 0.527 nan 8.300 nan 0.000 0.453 56 Q N 3.632 123.014 119.800 -0.697 0.000 2.337 56 Q HA 0.294 4.637 4.340 0.005 0.000 0.270 56 Q C -1.848 173.870 176.000 -0.469 0.000 1.043 56 Q CA -0.865 54.682 55.803 -0.427 0.000 0.794 56 Q CB 2.279 30.861 28.738 -0.260 0.000 1.281 56 Q HN 0.489 nan 8.270 nan 0.000 0.446 57 D N 2.233 122.545 120.400 -0.147 0.000 2.404 57 D HA 0.407 5.050 4.640 0.005 0.000 0.267 57 D C 0.488 176.784 176.300 -0.006 0.000 1.194 57 D CA 0.604 54.640 54.000 0.059 0.000 0.910 57 D CB 0.455 41.478 40.800 0.373 0.000 1.090 57 D HN 0.733 nan 8.370 nan 0.000 0.511 58 G N 4.290 113.051 108.800 -0.065 0.000 2.527 58 G HA2 -0.306 3.657 3.960 0.005 0.000 0.268 58 G HA3 -0.306 3.657 3.960 0.005 0.000 0.268 58 G C 0.600 175.468 174.900 -0.052 0.000 1.175 58 G CA 0.385 45.452 45.100 -0.056 0.000 0.962 58 G HN 0.556 nan 8.290 nan 0.000 0.560 59 D N 0.498 120.876 120.400 -0.036 0.000 2.328 59 D HA 0.147 4.790 4.640 0.005 0.000 0.226 59 D C 1.177 177.455 176.300 -0.036 0.000 1.066 59 D CA -0.016 53.963 54.000 -0.035 0.000 0.861 59 D CB 0.014 40.800 40.800 -0.023 0.000 0.912 59 D HN 0.481 nan 8.370 nan 0.000 0.521 60 L N 1.439 122.638 121.223 -0.039 0.000 2.278 60 L HA 0.234 4.577 4.340 0.005 0.000 0.287 60 L C -0.696 176.125 176.870 -0.082 0.000 1.072 60 L CA 0.177 54.986 54.840 -0.052 0.000 0.819 60 L CB 0.837 42.863 42.059 -0.056 0.000 1.176 60 L HN -0.113 nan 8.230 nan 0.000 0.435 61 T N 5.710 120.210 114.554 -0.089 0.000 2.749 61 T HA 0.507 4.860 4.350 0.005 0.000 0.287 61 T C -0.314 174.262 174.700 -0.206 0.000 0.970 61 T CA -0.432 61.574 62.100 -0.157 0.000 0.980 61 T CB 1.446 70.231 68.868 -0.140 0.000 0.924 61 T HN 0.223 nan 8.240 nan 0.000 0.456 62 L N 3.361 124.428 121.223 -0.259 0.000 2.333 62 L HA 0.670 5.013 4.340 0.005 0.000 0.269 62 L C -0.953 175.664 176.870 -0.421 0.000 1.010 62 L CA -0.989 53.722 54.840 -0.214 0.000 0.818 62 L CB 1.357 43.371 42.059 -0.074 0.000 1.306 62 L HN 0.613 nan 8.230 nan 0.000 0.430 63 Y N 0.408 120.760 120.300 0.086 0.000 2.605 63 Y HA 0.647 5.200 4.550 0.005 0.000 0.343 63 Y C -0.603 175.366 175.900 0.114 0.000 1.036 63 Y CA -0.903 57.274 58.100 0.128 0.000 1.065 63 Y CB 1.526 40.097 38.460 0.185 0.000 1.288 63 Y HN 0.462 nan 8.280 nan 0.000 0.481 64 Q N 0.198 120.154 119.800 0.259 0.000 2.344 64 Q HA -0.131 4.213 4.340 0.005 0.000 0.269 64 Q C 0.898 176.895 176.000 -0.005 0.000 1.142 64 Q CA 0.576 56.447 55.803 0.113 0.000 0.604 64 Q CB -0.944 27.859 28.738 0.109 0.000 0.724 64 Q HN 1.012 nan 8.270 nan 0.000 0.319 65 S N 1.166 116.842 115.700 -0.040 0.000 2.392 65 S HA -0.215 4.259 4.470 0.005 0.000 0.232 65 S C 1.138 175.650 174.600 -0.146 0.000 1.041 65 S CA 1.641 59.768 58.200 -0.121 0.000 1.026 65 S CB 0.028 63.167 63.200 -0.102 0.000 0.845 65 S HN 0.632 nan 8.310 nan 0.000 0.465 66 N N 0.849 119.492 118.700 -0.094 0.000 2.409 66 N HA 0.029 4.772 4.740 0.005 0.000 0.179 66 N C 1.553 176.957 175.510 -0.176 0.000 1.032 66 N CA 1.325 54.309 53.050 -0.110 0.000 0.898 66 N CB -0.596 37.871 38.487 -0.034 0.000 0.971 66 N HN 0.513 nan 8.380 nan 0.000 0.441 67 T N 1.470 115.947 114.554 -0.129 0.000 2.812 67 T HA 0.111 4.464 4.350 0.005 0.000 0.264 67 T C 2.100 176.681 174.700 -0.198 0.000 1.042 67 T CA 0.408 62.437 62.100 -0.117 0.000 1.140 67 T CB 0.088 68.937 68.868 -0.032 0.000 0.870 67 T HN 0.132 nan 8.240 nan 0.000 0.445 68 I N 0.745 121.148 120.570 -0.278 0.000 2.286 68 I HA -0.124 4.049 4.170 0.005 0.000 0.248 68 I C 2.196 178.010 176.117 -0.507 0.000 1.115 68 I CA 1.107 62.118 61.300 -0.482 0.000 1.392 68 I CB -0.329 37.258 38.000 -0.689 0.000 1.065 68 I HN 0.194 nan 8.210 nan 0.000 0.418 69 L N 0.075 121.023 121.223 -0.459 0.000 2.056 69 L HA -0.172 4.171 4.340 0.005 0.000 0.207 69 L C 2.779 179.167 176.870 -0.803 0.000 1.078 69 L CA 1.400 55.935 54.840 -0.510 0.000 0.749 69 L CB -0.446 41.412 42.059 -0.336 0.000 0.901 69 L HN 0.145 nan 8.230 nan 0.000 0.433 70 R N -1.347 118.633 120.500 -0.868 0.000 2.115 70 R HA -0.189 4.154 4.340 0.005 0.000 0.230 70 R C 2.265 178.360 176.300 -0.341 0.000 1.111 70 R CA 1.260 56.813 56.100 -0.912 0.000 0.976 70 R CB -0.406 29.604 30.300 -0.484 0.000 0.870 70 R HN 0.387 nan 8.270 nan 0.000 0.445 71 H N 0.612 119.493 119.070 -0.316 0.000 2.326 71 H HA -0.078 4.481 4.556 0.005 0.000 0.301 71 H C 1.702 176.931 175.328 -0.166 0.000 1.081 71 H CA 1.390 57.334 56.048 -0.173 0.000 1.334 71 H CB -0.033 29.634 29.762 -0.160 0.000 1.385 71 H HN -0.028 nan 8.280 nan 0.000 0.504 72 L N 0.250 121.239 121.223 -0.390 0.000 2.083 72 L HA 0.004 4.347 4.340 0.005 0.000 0.209 72 L C 2.750 179.461 176.870 -0.265 0.000 1.083 72 L CA 1.873 56.471 54.840 -0.402 0.000 0.752 72 L CB -1.359 40.418 42.059 -0.469 0.000 0.899 72 L HN 0.575 nan 8.230 nan 0.000 0.433 73 G N -1.459 107.194 108.800 -0.245 0.000 2.418 73 G HA2 -0.283 3.680 3.960 0.005 0.000 0.217 73 G HA3 -0.283 3.680 3.960 0.005 0.000 0.217 73 G C 1.926 176.888 174.900 0.103 0.000 1.158 73 G CA 0.714 45.787 45.100 -0.044 0.000 0.771 73 G HN 0.264 nan 8.290 nan 0.000 0.545 74 R N 0.058 120.623 120.500 0.108 0.000 2.062 74 R HA -0.075 4.268 4.340 0.005 0.000 0.231 74 R C 3.100 179.395 176.300 -0.008 0.000 1.136 74 R CA 2.072 58.247 56.100 0.125 0.000 0.948 74 R CB -0.511 29.833 30.300 0.074 0.000 0.845 74 R HN 0.476 nan 8.270 nan 0.000 0.430 75 T N -1.341 113.135 114.554 -0.130 0.000 2.867 75 T HA -0.078 4.275 4.350 0.005 0.000 0.268 75 T C 1.457 176.127 174.700 -0.050 0.000 1.057 75 T CA 0.825 62.854 62.100 -0.118 0.000 1.136 75 T CB 0.001 68.734 68.868 -0.225 0.000 0.874 75 T HN 0.062 nan 8.240 nan 0.000 0.466 76 L N 1.193 122.384 121.223 -0.053 0.000 2.607 76 L HA 0.488 4.832 4.340 0.005 0.000 0.228 76 L C 1.828 178.699 176.870 0.001 0.000 1.123 76 L CA 0.518 55.345 54.840 -0.022 0.000 0.890 76 L CB -0.638 41.392 42.059 -0.048 0.000 1.103 76 L HN 0.675 nan 8.230 nan 0.000 0.468 77 G N 0.431 109.245 108.800 0.024 0.000 2.182 77 G HA2 -0.256 3.707 3.960 0.005 0.000 0.248 77 G HA3 -0.256 3.707 3.960 0.005 0.000 0.248 77 G C 0.338 175.271 174.900 0.054 0.000 1.042 77 G CA 0.330 45.455 45.100 0.042 0.000 0.775 77 G HN 0.332 nan 8.290 nan 0.000 0.501 78 L N -1.037 120.239 121.223 0.089 0.000 3.030 78 L HA 0.467 4.810 4.340 0.005 0.000 0.252 78 L C 0.227 177.207 176.870 0.184 0.000 1.316 78 L CA -0.707 54.184 54.840 0.085 0.000 0.975 78 L CB 0.277 42.384 42.059 0.079 0.000 1.357 78 L HN 0.140 nan 8.230 nan 0.000 0.534 79 Y N 1.231 121.585 120.300 0.089 0.000 2.685 79 Y HA 0.529 5.083 4.550 0.006 0.000 0.257 79 Y C 0.831 176.762 175.900 0.052 0.000 1.053 79 Y CA -0.594 57.589 58.100 0.139 0.000 1.106 79 Y CB 0.774 39.332 38.460 0.163 0.000 1.193 79 Y HN 0.384 nan 8.280 nan 0.000 0.602 80 G N 1.498 110.407 108.800 0.182 0.000 2.758 80 G HA2 -0.280 3.683 3.960 0.005 0.000 0.686 80 G HA3 -0.280 3.683 3.960 0.005 0.000 0.686 80 G C 0.665 175.609 174.900 0.073 0.000 1.389 80 G CA -0.118 45.046 45.100 0.107 0.000 0.845 80 G HN 0.480 nan 8.290 nan 0.000 0.572 81 K N -0.380 120.046 120.400 0.045 0.000 2.314 81 K HA 0.263 4.586 4.320 0.005 0.000 0.198 81 K C 0.548 177.161 176.600 0.021 0.000 1.045 81 K CA 1.491 57.796 56.287 0.030 0.000 0.988 81 K CB 0.219 32.734 32.500 0.025 0.000 0.783 81 K HN 0.840 nan 8.250 nan 0.000 0.484 82 D N -1.026 119.386 120.400 0.021 0.000 2.759 82 D HA 0.025 4.668 4.640 0.005 0.000 0.321 82 D C 0.376 176.677 176.300 0.002 0.000 1.267 82 D CA -0.817 53.186 54.000 0.006 0.000 0.933 82 D CB 0.632 41.437 40.800 0.007 0.000 1.431 82 D HN -0.120 nan 8.370 nan 0.000 0.504 83 Q N -0.839 118.955 119.800 -0.010 0.000 2.124 83 Q HA -0.228 4.115 4.340 0.005 0.000 0.202 83 Q C 1.798 177.801 176.000 0.006 0.000 0.977 83 Q CA 1.716 57.510 55.803 -0.016 0.000 0.850 83 Q CB -0.046 28.681 28.738 -0.019 0.000 0.901 83 Q HN 0.618 nan 8.270 nan 0.000 0.429 84 Q N 0.982 120.788 119.800 0.011 0.000 2.079 84 Q HA -0.193 4.150 4.340 0.005 0.000 0.200 84 Q C 1.666 177.683 176.000 0.030 0.000 0.974 84 Q CA 1.298 57.111 55.803 0.017 0.000 0.840 84 Q CB 0.164 28.909 28.738 0.013 0.000 0.898 84 Q HN 0.362 nan 8.270 nan 0.000 0.430 85 E N -0.137 120.084 120.200 0.035 0.000 2.106 85 E HA -0.154 4.199 4.350 0.005 0.000 0.192 85 E C 1.949 178.601 176.600 0.086 0.000 0.984 85 E CA 0.710 57.139 56.400 0.048 0.000 0.806 85 E CB -0.091 29.637 29.700 0.046 0.000 0.750 85 E HN 0.502 nan 8.360 nan 0.000 0.458 86 A N 1.612 124.496 122.820 0.106 0.000 1.940 86 A HA -0.156 4.167 4.320 0.005 0.000 0.219 86 A C 2.383 180.096 177.584 0.214 0.000 1.176 86 A CA 1.785 53.946 52.037 0.206 0.000 0.631 86 A CB -0.520 18.483 19.000 0.006 0.000 0.814 86 A HN 0.292 nan 8.150 nan 0.000 0.446 87 A N -0.368 122.518 122.820 0.109 0.000 1.930 87 A HA 0.040 4.363 4.320 0.005 0.000 0.217 87 A C 2.121 179.751 177.584 0.077 0.000 1.175 87 A CA 1.347 53.440 52.037 0.094 0.000 0.627 87 A CB -0.528 18.503 19.000 0.051 0.000 0.815 87 A HN 0.474 nan 8.150 nan 0.000 0.443 88 L N -0.611 120.644 121.223 0.054 0.000 2.141 88 L HA -0.121 4.222 4.340 0.005 0.000 0.209 88 L C 2.417 179.289 176.870 0.003 0.000 1.094 88 L CA 0.721 55.575 54.840 0.023 0.000 0.763 88 L CB -0.529 41.537 42.059 0.012 0.000 0.908 88 L HN 0.222 nan 8.230 nan 0.000 0.437 89 V N -0.341 119.577 119.914 0.006 0.000 2.427 89 V HA -0.257 3.866 4.120 0.005 0.000 0.248 89 V C 2.119 178.143 176.094 -0.115 0.000 1.051 89 V CA 1.721 63.946 62.300 -0.126 0.000 1.048 89 V CB -0.410 31.311 31.823 -0.169 0.000 0.666 89 V HN 0.413 nan 8.190 nan 0.000 0.456 90 D N -0.578 119.869 120.400 0.079 0.000 2.117 90 D HA -0.184 4.459 4.640 0.005 0.000 0.198 90 D C 2.071 178.417 176.300 0.077 0.000 0.982 90 D CA 1.468 55.556 54.000 0.147 0.000 0.828 90 D CB -0.197 40.731 40.800 0.213 0.000 0.967 90 D HN 0.369 nan 8.370 nan 0.000 0.464 91 M N 0.376 120.006 119.600 0.051 0.000 2.149 91 M HA -0.177 4.307 4.480 0.005 0.000 0.261 91 M C 1.903 178.221 176.300 0.031 0.000 1.064 91 M CA 1.182 56.500 55.300 0.030 0.000 1.102 91 M CB 0.135 32.741 32.600 0.010 0.000 1.369 91 M HN -0.148 nan 8.290 nan 0.000 0.408 92 V N 0.667 120.592 119.914 0.019 0.000 2.270 92 V HA -0.266 3.857 4.120 0.005 0.000 0.245 92 V C 2.001 178.149 176.094 0.090 0.000 1.043 92 V CA 2.245 64.587 62.300 0.070 0.000 1.014 92 V CB -1.061 30.762 31.823 0.001 0.000 0.645 92 V HN 0.555 nan 8.190 nan 0.000 0.447 93 N N 0.295 118.996 118.700 0.003 0.000 2.166 93 N HA -0.181 4.562 4.740 0.005 0.000 0.186 93 N C 1.445 177.013 175.510 0.097 0.000 1.019 93 N CA 1.494 54.570 53.050 0.044 0.000 0.856 93 N CB -0.191 38.363 38.487 0.112 0.000 0.993 93 N HN 0.437 nan 8.380 nan 0.000 0.426 94 D N -1.092 119.365 120.400 0.096 0.000 2.144 94 D HA -0.035 4.608 4.640 0.005 0.000 0.200 94 D C 1.829 178.188 176.300 0.098 0.000 0.978 94 D CA 1.163 55.216 54.000 0.088 0.000 0.833 94 D CB -0.714 40.129 40.800 0.071 0.000 0.961 94 D HN 0.423 nan 8.370 nan 0.000 0.470 95 G N 0.539 109.413 108.800 0.125 0.000 2.408 95 G HA2 -0.163 3.800 3.960 0.005 0.000 0.217 95 G HA3 -0.163 3.800 3.960 0.005 0.000 0.217 95 G C 1.847 176.928 174.900 0.301 0.000 1.150 95 G CA 0.476 45.680 45.100 0.174 0.000 0.776 95 G HN 0.216 nan 8.290 nan 0.000 0.542 96 V N 0.966 121.031 119.914 0.252 0.000 2.343 96 V HA -0.166 3.957 4.120 0.005 0.000 0.247 96 V C 2.674 178.822 176.094 0.090 0.000 1.051 96 V CA 2.337 64.685 62.300 0.080 0.000 1.036 96 V CB -0.256 31.536 31.823 -0.052 0.000 0.654 96 V HN 0.517 nan 8.190 nan 0.000 0.451 97 E N 0.660 120.917 120.200 0.096 0.000 2.077 97 E HA -0.239 4.114 4.350 0.005 0.000 0.193 97 E C 1.749 178.414 176.600 0.108 0.000 0.989 97 E CA 1.792 58.247 56.400 0.091 0.000 0.800 97 E CB -0.386 29.360 29.700 0.077 0.000 0.746 97 E HN 0.580 nan 8.360 nan 0.000 0.452 98 D N -0.336 120.130 120.400 0.111 0.000 2.104 98 D HA -0.162 4.481 4.640 0.005 0.000 0.194 98 D C 1.781 178.165 176.300 0.140 0.000 0.994 98 D CA 1.110 55.174 54.000 0.107 0.000 0.830 98 D CB -0.322 40.529 40.800 0.085 0.000 0.959 98 D HN 0.231 nan 8.370 nan 0.000 0.452 99 L N 0.598 121.918 121.223 0.162 0.000 2.156 99 L HA 0.007 4.350 4.340 0.005 0.000 0.208 99 L C 2.136 179.181 176.870 0.292 0.000 1.095 99 L CA 1.390 56.351 54.840 0.203 0.000 0.770 99 L CB -0.381 41.775 42.059 0.160 0.000 0.914 99 L HN -0.123 nan 8.230 nan 0.000 0.439 100 R N -1.471 119.165 120.500 0.226 0.000 2.096 100 R HA -0.173 4.170 4.340 0.005 0.000 0.235 100 R C 2.294 178.770 176.300 0.293 0.000 1.127 100 R CA 1.814 58.065 56.100 0.251 0.000 0.968 100 R CB -0.555 29.834 30.300 0.149 0.000 0.861 100 R HN 0.490 nan 8.270 nan 0.000 0.440 101 C N 0.758 120.189 119.300 0.218 0.000 2.440 101 C HA -0.013 4.450 4.460 0.005 0.000 0.278 101 C C 2.302 177.423 174.990 0.218 0.000 1.295 101 C CA 0.768 59.897 59.018 0.186 0.000 1.738 101 C CB -0.533 27.285 27.740 0.130 0.000 1.987 101 C HN 0.508 nan 8.230 nan 0.000 0.492 102 K N -0.433 120.132 120.400 0.275 0.000 2.103 102 K HA -0.140 4.183 4.320 0.005 0.000 0.204 102 K C 1.937 178.766 176.600 0.381 0.000 1.052 102 K CA 1.353 57.842 56.287 0.337 0.000 0.945 102 K CB -0.381 32.353 32.500 0.391 0.000 0.722 102 K HN 0.638 nan 8.250 nan 0.000 0.443 103 Y N 1.936 122.415 120.300 0.297 0.000 2.145 103 Y HA -0.184 4.368 4.550 0.003 0.000 0.286 103 Y C 1.900 177.810 175.900 0.017 0.000 1.145 103 Y CA 1.344 59.489 58.100 0.075 0.000 1.148 103 Y CB -0.165 38.387 38.460 0.153 0.000 0.981 103 Y HN -0.099 nan 8.280 nan 0.000 0.507 104 I N -0.658 120.055 120.570 0.239 0.000 2.226 104 I HA -0.321 3.852 4.170 0.005 0.000 0.245 104 I C 2.800 179.009 176.117 0.153 0.000 1.100 104 I CA 1.661 63.094 61.300 0.222 0.000 1.374 104 I CB -0.608 37.557 38.000 0.274 0.000 1.057 104 I HN 0.281 nan 8.210 nan 0.000 0.413 105 S N 0.991 116.755 115.700 0.108 0.000 2.368 105 S HA -0.197 4.276 4.470 0.005 0.000 0.225 105 S C 2.034 176.644 174.600 0.016 0.000 1.030 105 S CA 1.479 59.728 58.200 0.082 0.000 0.999 105 S CB -0.335 62.920 63.200 0.091 0.000 0.844 105 S HN 0.369 nan 8.310 nan 0.000 0.459 106 L N 1.614 122.781 121.223 -0.095 0.000 1.994 106 L HA 0.004 4.347 4.340 0.005 0.000 0.208 106 L C 2.117 178.880 176.870 -0.178 0.000 1.071 106 L CA 1.749 56.468 54.840 -0.202 0.000 0.745 106 L CB -0.640 41.115 42.059 -0.506 0.000 0.892 106 L HN 0.289 nan 8.230 nan 0.000 0.431 107 I N -0.706 119.680 120.570 -0.306 0.000 2.163 107 I HA -0.321 3.852 4.170 0.005 0.000 0.243 107 I C 2.375 178.298 176.117 -0.322 0.000 1.085 107 I CA 1.935 63.033 61.300 -0.337 0.000 1.347 107 I CB -1.296 36.305 38.000 -0.665 0.000 1.044 107 I HN 0.344 nan 8.210 nan 0.000 0.408 108 Y N -0.328 119.907 120.300 -0.109 0.000 2.510 108 Y HA 0.026 4.579 4.550 0.005 0.000 0.273 108 Y C 2.514 178.386 175.900 -0.047 0.000 1.119 108 Y CA 0.595 58.648 58.100 -0.077 0.000 1.286 108 Y CB -0.180 38.238 38.460 -0.070 0.000 1.061 108 Y HN 0.020 nan 8.280 nan 0.000 0.542 109 T N -0.414 114.200 114.554 0.099 0.000 3.034 109 T HA 0.048 4.401 4.350 0.005 0.000 0.248 109 T C 0.309 175.031 174.700 0.036 0.000 1.040 109 T CA 0.675 62.812 62.100 0.063 0.000 1.107 109 T CB -0.149 68.754 68.868 0.058 0.000 0.932 109 T HN 0.564 nan 8.240 nan 0.000 0.474 110 N N -0.423 118.291 118.700 0.023 0.000 2.820 110 N HA 0.094 4.837 4.740 0.005 0.000 0.209 110 N C 0.135 175.648 175.510 0.004 0.000 1.406 110 N CA -0.332 52.729 53.050 0.019 0.000 0.916 110 N CB -0.512 37.982 38.487 0.012 0.000 1.532 110 N HN 0.010 nan 8.380 nan 0.000 0.559 111 Y N 1.380 121.613 120.300 -0.113 0.000 2.070 111 Y HA -0.203 4.358 4.550 0.018 0.000 0.280 111 Y C 1.964 177.808 175.900 -0.092 0.000 1.148 111 Y CA 2.053 60.066 58.100 -0.145 0.000 1.125 111 Y CB 0.169 38.522 38.460 -0.178 0.000 0.975 111 Y HN 0.365 nan 8.280 nan 0.000 0.492 112 E N 0.198 120.481 120.200 0.138 0.000 2.049 112 E HA -0.229 4.124 4.350 0.005 0.000 0.198 112 E C 2.265 178.851 176.600 -0.023 0.000 1.007 112 E CA 1.773 58.211 56.400 0.064 0.000 0.809 112 E CB -0.669 29.077 29.700 0.077 0.000 0.749 112 E HN 0.553 nan 8.360 nan 0.000 0.450 113 A N -0.253 122.558 122.820 -0.015 0.000 2.016 113 A HA 0.120 4.443 4.320 0.005 0.000 0.217 113 A C 2.225 179.789 177.584 -0.032 0.000 1.162 113 A CA 1.346 53.373 52.037 -0.018 0.000 0.662 113 A CB -0.420 18.579 19.000 -0.001 0.000 0.812 113 A HN 0.315 nan 8.150 nan 0.000 0.450 114 G N -0.795 107.971 108.800 -0.057 0.000 2.887 114 G HA2 0.019 3.983 3.960 0.005 0.000 0.211 114 G HA3 0.019 3.983 3.960 0.005 0.000 0.211 114 G C 1.374 176.234 174.900 -0.066 0.000 1.152 114 G CA 0.686 45.761 45.100 -0.042 0.000 0.769 114 G HN 0.510 nan 8.290 nan 0.000 0.541 115 K N 0.768 121.047 120.400 -0.201 0.000 2.044 115 K HA -0.155 4.168 4.320 0.005 0.000 0.210 115 K C 1.875 178.441 176.600 -0.057 0.000 1.049 115 K CA 1.878 58.016 56.287 -0.248 0.000 0.927 115 K CB -0.053 32.149 32.500 -0.497 0.000 0.713 115 K HN 0.073 nan 8.250 nan 0.000 0.443 116 D N 0.810 121.184 120.400 -0.043 0.000 2.104 116 D HA -0.161 4.482 4.640 0.005 0.000 0.194 116 D C 1.583 177.904 176.300 0.035 0.000 0.994 116 D CA 1.265 55.266 54.000 0.001 0.000 0.830 116 D CB -0.327 40.470 40.800 -0.005 0.000 0.959 116 D HN 0.279 nan 8.370 nan 0.000 0.452 117 D N -0.771 119.654 120.400 0.040 0.000 2.117 117 D HA -0.154 4.489 4.640 0.005 0.000 0.198 117 D C 1.952 178.297 176.300 0.076 0.000 0.982 117 D CA 0.563 54.592 54.000 0.048 0.000 0.828 117 D CB -0.360 40.467 40.800 0.044 0.000 0.967 117 D HN 0.286 nan 8.370 nan 0.000 0.464 118 Y N 1.594 121.886 120.300 -0.014 0.000 2.145 118 Y HA -0.224 4.327 4.550 0.002 0.000 0.286 118 Y C 2.262 178.188 175.900 0.043 0.000 1.145 118 Y CA 1.203 59.312 58.100 0.015 0.000 1.148 118 Y CB -0.220 38.236 38.460 -0.008 0.000 0.981 118 Y HN -0.222 nan 8.280 nan 0.000 0.507 119 V N 0.422 120.474 119.914 0.229 0.000 2.515 119 V HA -0.276 3.847 4.120 0.005 0.000 0.250 119 V C 2.153 178.288 176.094 0.069 0.000 1.058 119 V CA 2.071 64.470 62.300 0.166 0.000 1.064 119 V CB -0.537 31.369 31.823 0.138 0.000 0.675 119 V HN 0.321 nan 8.190 nan 0.000 0.461 120 K N 0.377 120.802 120.400 0.041 0.000 2.097 120 K HA -0.049 4.274 4.320 0.005 0.000 0.205 120 K C 2.105 178.703 176.600 -0.004 0.000 1.050 120 K CA 1.419 57.718 56.287 0.020 0.000 0.938 120 K CB -0.273 32.236 32.500 0.014 0.000 0.718 120 K HN 0.479 nan 8.250 nan 0.000 0.442 121 A N 1.010 123.803 122.820 -0.046 0.000 2.169 121 A HA 0.031 4.354 4.320 0.005 0.000 0.212 121 A C 1.868 179.384 177.584 -0.113 0.000 1.153 121 A CA 0.251 52.237 52.037 -0.084 0.000 0.756 121 A CB -0.274 18.652 19.000 -0.123 0.000 0.813 121 A HN 0.171 nan 8.150 nan 0.000 0.471 122 L N 0.068 121.225 121.223 -0.110 0.000 1.990 122 L HA -0.144 4.199 4.340 0.005 0.000 0.213 122 L C -0.521 176.355 176.870 0.011 0.000 1.072 122 L CA 2.169 56.960 54.840 -0.082 0.000 0.755 122 L CB -1.230 40.851 42.059 0.038 0.000 0.889 122 L HN 0.231 nan 8.230 nan 0.000 0.432 123 P HA -0.175 nan 4.420 nan 0.000 0.216 123 P C 1.430 178.853 177.300 0.206 0.000 1.157 123 P CA 1.899 65.174 63.100 0.293 0.000 0.880 123 P CB -0.302 31.526 31.700 0.213 0.000 0.791 124 G N -0.631 108.212 108.800 0.072 0.000 2.448 124 G HA2 -0.232 3.731 3.960 0.005 0.000 0.219 124 G HA3 -0.232 3.731 3.960 0.005 0.000 0.219 124 G C 1.530 176.395 174.900 -0.058 0.000 1.127 124 G CA 0.488 45.596 45.100 0.013 0.000 0.766 124 G HN 0.242 nan 8.290 nan 0.000 0.552 125 Q N -0.301 119.449 119.800 -0.084 0.000 2.245 125 Q HA 0.195 4.538 4.340 0.005 0.000 0.201 125 Q C 2.533 178.462 176.000 -0.120 0.000 0.955 125 Q CA 0.460 56.196 55.803 -0.112 0.000 0.870 125 Q CB 0.058 28.719 28.738 -0.129 0.000 0.945 125 Q HN 0.503 nan 8.270 nan 0.000 0.461 126 L N -0.235 120.868 121.223 -0.200 0.000 2.416 126 L HA 0.043 4.386 4.340 0.005 0.000 0.216 126 L C 2.323 178.857 176.870 -0.559 0.000 1.098 126 L CA 0.205 54.840 54.840 -0.342 0.000 0.840 126 L CB -0.142 41.529 42.059 -0.648 0.000 0.981 126 L HN 0.077 nan 8.230 nan 0.000 0.462 127 K N 0.787 120.927 120.400 -0.433 0.000 2.089 127 K HA -0.204 4.119 4.320 0.005 0.000 0.210 127 K C -0.514 175.941 176.600 -0.242 0.000 1.048 127 K CA 1.781 57.947 56.287 -0.201 0.000 0.926 127 K CB -0.752 31.774 32.500 0.043 0.000 0.714 127 K HN 0.192 nan 8.250 nan 0.000 0.448 128 P HA -0.156 nan 4.420 nan 0.000 0.216 128 P C 0.812 177.805 177.300 -0.512 0.000 1.150 128 P CA 1.355 64.162 63.100 -0.489 0.000 0.837 128 P CB -0.034 31.242 31.700 -0.707 0.000 0.786 129 F N -0.395 119.420 119.950 -0.226 0.000 2.259 129 F HA -0.063 4.466 4.527 0.002 0.000 0.298 129 F C 2.437 178.090 175.800 -0.245 0.000 1.088 129 F CA 0.988 58.841 58.000 -0.246 0.000 1.358 129 F CB -1.178 37.652 39.000 -0.284 0.000 1.040 129 F HN -0.040 nan 8.300 nan 0.000 0.505 130 E N 0.343 120.486 120.200 -0.095 0.000 2.072 130 E HA -0.138 4.215 4.350 0.005 0.000 0.191 130 E C 2.060 178.639 176.600 -0.036 0.000 0.985 130 E CA 1.967 58.343 56.400 -0.041 0.000 0.801 130 E CB -0.475 29.276 29.700 0.086 0.000 0.750 130 E HN 0.201 nan 8.360 nan 0.000 0.452 131 T N 0.970 115.488 114.554 -0.060 0.000 2.746 131 T HA -0.112 4.241 4.350 0.005 0.000 0.267 131 T C 1.810 176.468 174.700 -0.070 0.000 1.039 131 T CA 1.300 63.365 62.100 -0.058 0.000 1.142 131 T CB -0.303 68.517 68.868 -0.080 0.000 0.866 131 T HN 0.118 nan 8.240 nan 0.000 0.444 132 L N 0.272 121.437 121.223 -0.096 0.000 2.012 132 L HA -0.119 4.224 4.340 0.005 0.000 0.210 132 L C 2.452 179.279 176.870 -0.071 0.000 1.073 132 L CA 0.846 55.637 54.840 -0.080 0.000 0.748 132 L CB -0.494 41.519 42.059 -0.076 0.000 0.891 132 L HN 0.222 nan 8.230 nan 0.000 0.431 133 L N -0.116 121.051 121.223 -0.092 0.000 2.017 133 L HA -0.215 4.128 4.340 0.005 0.000 0.208 133 L C 2.921 179.758 176.870 -0.054 0.000 1.073 133 L CA 2.255 57.035 54.840 -0.100 0.000 0.745 133 L CB -1.138 40.838 42.059 -0.140 0.000 0.894 133 L HN 0.418 nan 8.230 nan 0.000 0.432 134 S N -1.460 114.217 115.700 -0.039 0.000 2.469 134 S HA -0.211 4.262 4.470 0.005 0.000 0.238 134 S C 1.624 176.210 174.600 -0.023 0.000 0.998 134 S CA 1.065 59.252 58.200 -0.023 0.000 0.957 134 S CB -0.302 62.890 63.200 -0.012 0.000 0.764 134 S HN 0.643 nan 8.310 nan 0.000 0.514 135 Q N 0.483 120.266 119.800 -0.028 0.000 2.319 135 Q HA 0.293 4.637 4.340 0.005 0.000 0.202 135 Q C -0.205 175.785 176.000 -0.017 0.000 0.896 135 Q CA -0.099 55.690 55.803 -0.023 0.000 0.942 135 Q CB 0.166 28.888 28.738 -0.027 0.000 1.083 135 Q HN 0.524 nan 8.270 nan 0.000 0.510 136 N N 0.919 119.608 118.700 -0.018 0.000 2.696 136 N HA 0.072 4.815 4.740 0.005 0.000 0.246 136 N C -1.163 174.342 175.510 -0.009 0.000 1.057 136 N CA -0.095 52.951 53.050 -0.008 0.000 0.867 136 N CB 0.274 38.760 38.487 -0.002 0.000 1.141 136 N HN 0.001 nan 8.380 nan 0.000 0.517 137 Q N 1.892 121.688 119.800 -0.007 0.000 2.468 137 Q HA -0.192 4.151 4.340 0.005 0.000 0.289 137 Q C 0.713 176.703 176.000 -0.018 0.000 1.299 137 Q CA 0.823 56.620 55.803 -0.010 0.000 0.838 137 Q CB -1.730 27.003 28.738 -0.009 0.000 1.195 137 Q HN 0.975 nan 8.270 nan 0.000 0.456 138 G N -1.557 107.234 108.800 -0.016 0.000 2.180 138 G HA2 -0.205 3.758 3.960 0.005 0.000 0.263 138 G HA3 -0.205 3.758 3.960 0.005 0.000 0.263 138 G C 0.746 175.634 174.900 -0.020 0.000 0.989 138 G CA 0.821 45.911 45.100 -0.016 0.000 0.692 138 G HN 1.689 nan 8.290 nan 0.000 0.526 139 G N -1.046 107.738 108.800 -0.027 0.000 2.147 139 G HA2 -0.277 3.686 3.960 0.005 0.000 0.244 139 G HA3 -0.277 3.686 3.960 0.005 0.000 0.244 139 G C 0.975 175.857 174.900 -0.029 0.000 1.005 139 G CA 1.239 46.320 45.100 -0.033 0.000 0.713 139 G HN 0.810 nan 8.290 nan 0.000 0.515 140 K N -0.168 120.203 120.400 -0.048 0.000 2.400 140 K HA 0.093 4.416 4.320 0.005 0.000 0.194 140 K C 2.057 178.562 176.600 -0.159 0.000 1.033 140 K CA 1.487 57.730 56.287 -0.075 0.000 1.021 140 K CB 0.253 32.717 32.500 -0.060 0.000 0.808 140 K HN 0.710 nan 8.250 nan 0.000 0.505 141 T N -1.946 112.491 114.554 -0.196 0.000 2.709 141 T HA 0.331 4.685 4.350 0.005 0.000 0.174 141 T C 0.463 174.765 174.700 -0.664 0.000 0.774 141 T CA -0.339 61.475 62.100 -0.475 0.000 1.309 141 T CB -0.098 68.615 68.868 -0.258 0.000 2.586 141 T HN -0.124 nan 8.240 nan 0.000 0.401 142 F N -0.641 119.356 119.950 0.079 0.000 2.631 142 F HA 0.658 5.187 4.527 0.005 0.000 0.350 142 F C 1.267 177.111 175.800 0.073 0.000 1.080 142 F CA -1.504 56.577 58.000 0.135 0.000 1.026 142 F CB 0.626 39.648 39.000 0.035 0.000 1.347 142 F HN 0.164 nan 8.300 nan 0.000 0.501 143 I N 0.439 121.164 120.570 0.259 0.000 2.361 143 I HA -0.008 4.165 4.170 0.005 0.000 0.251 143 I C 0.023 176.155 176.117 0.025 0.000 1.133 143 I CA 1.357 62.663 61.300 0.011 0.000 1.413 143 I CB 0.000 37.970 38.000 -0.051 0.000 1.073 143 I HN 0.098 nan 8.210 nan 0.000 0.424 144 V N 0.636 120.589 119.914 0.065 0.000 2.623 144 V HA 0.704 4.827 4.120 0.005 0.000 0.304 144 V C 0.285 176.425 176.094 0.077 0.000 1.054 144 V CA -0.348 61.975 62.300 0.038 0.000 0.882 144 V CB 0.674 32.492 31.823 -0.008 0.000 1.002 144 V HN 0.584 nan 8.190 nan 0.000 0.424 145 G N 4.748 113.592 108.800 0.073 0.000 2.645 145 G HA2 -0.183 3.780 3.960 0.005 0.000 0.246 145 G HA3 -0.183 3.780 3.960 0.005 0.000 0.246 145 G C 0.039 175.037 174.900 0.164 0.000 1.322 145 G CA 0.416 45.569 45.100 0.087 0.000 0.898 145 G HN 1.138 nan 8.290 nan 0.000 0.573 146 D N -0.128 120.372 120.400 0.167 0.000 2.462 146 D HA 0.209 4.852 4.640 0.005 0.000 0.221 146 D C 0.885 177.400 176.300 0.358 0.000 1.173 146 D CA 0.833 54.990 54.000 0.262 0.000 0.831 146 D CB -0.001 40.886 40.800 0.144 0.000 1.001 146 D HN 1.027 nan 8.370 nan 0.000 0.499 147 Q N -0.437 119.449 119.800 0.143 0.000 2.397 147 Q HA 0.440 4.783 4.340 0.005 0.000 0.275 147 Q C -0.706 174.840 176.000 -0.756 0.000 1.090 147 Q CA -1.096 54.571 55.803 -0.226 0.000 0.809 147 Q CB 2.067 30.740 28.738 -0.108 0.000 1.362 147 Q HN 0.086 nan 8.270 nan 0.000 0.431 148 I N 2.272 122.043 120.570 -1.332 0.000 2.836 148 I HA 0.128 4.301 4.170 0.005 0.000 0.285 148 I C -0.305 175.549 176.117 -0.438 0.000 1.174 148 I CA 0.520 61.127 61.300 -1.155 0.000 1.405 148 I CB 0.831 38.266 38.000 -0.942 0.000 1.385 148 I HN 0.958 nan 8.210 nan 0.000 0.594 149 S N 4.758 120.273 115.700 -0.309 0.000 2.661 149 S HA 0.331 4.804 4.470 0.005 0.000 0.285 149 S C 0.506 175.047 174.600 -0.098 0.000 1.138 149 S CA -0.681 57.410 58.200 -0.181 0.000 0.855 149 S CB 1.135 64.169 63.200 -0.278 0.000 1.136 149 S HN 0.645 nan 8.310 nan 0.000 0.484 150 F N 0.420 120.329 119.950 -0.068 0.000 2.202 150 F HA 0.181 4.711 4.527 0.005 0.000 0.301 150 F C 2.161 177.951 175.800 -0.015 0.000 1.082 150 F CA 0.913 58.901 58.000 -0.019 0.000 1.313 150 F CB -1.056 37.820 39.000 -0.207 0.000 1.024 150 F HN 0.655 nan 8.300 nan 0.000 0.495 151 A N 0.471 122.794 122.820 -0.827 0.000 2.015 151 A HA -0.147 4.176 4.320 0.005 0.000 0.219 151 A C 2.020 179.482 177.584 -0.203 0.000 1.163 151 A CA 1.661 53.387 52.037 -0.519 0.000 0.646 151 A CB -0.923 17.702 19.000 -0.625 0.000 0.806 151 A HN 0.503 nan 8.150 nan 0.000 0.448 152 D N -1.117 119.171 120.400 -0.186 0.000 2.097 152 D HA -0.146 4.497 4.640 0.005 0.000 0.197 152 D C 1.622 177.820 176.300 -0.171 0.000 0.984 152 D CA 1.459 55.383 54.000 -0.126 0.000 0.826 152 D CB -0.231 40.408 40.800 -0.269 0.000 0.973 152 D HN 0.608 nan 8.370 nan 0.000 0.460 153 Y N 1.076 121.344 120.300 -0.054 0.000 2.224 153 Y HA -0.143 4.410 4.550 0.005 0.000 0.289 153 Y C 2.287 178.163 175.900 -0.039 0.000 1.146 153 Y CA 0.840 58.909 58.100 -0.052 0.000 1.182 153 Y CB -0.497 37.917 38.460 -0.076 0.000 0.983 153 Y HN -0.052 nan 8.280 nan 0.000 0.524 154 N N 0.462 119.226 118.700 0.106 0.000 2.142 154 N HA -0.144 4.599 4.740 0.005 0.000 0.186 154 N C 1.788 177.278 175.510 -0.034 0.000 1.023 154 N CA 0.931 54.004 53.050 0.039 0.000 0.852 154 N CB -0.430 38.084 38.487 0.045 0.000 0.998 154 N HN 0.317 nan 8.380 nan 0.000 0.424 155 L N 0.294 121.467 121.223 -0.083 0.000 2.056 155 L HA 0.016 4.359 4.340 0.005 0.000 0.207 155 L C 2.061 178.882 176.870 -0.081 0.000 1.078 155 L CA 1.237 55.965 54.840 -0.188 0.000 0.749 155 L CB -0.935 40.986 42.059 -0.230 0.000 0.901 155 L HN 0.228 nan 8.230 nan 0.000 0.433 156 L N -0.112 121.120 121.223 0.014 0.000 2.042 156 L HA -0.235 4.108 4.340 0.005 0.000 0.210 156 L C 2.133 179.017 176.870 0.024 0.000 1.076 156 L CA 2.367 57.222 54.840 0.024 0.000 0.749 156 L CB -0.970 41.059 42.059 -0.050 0.000 0.893 156 L HN 0.526 nan 8.230 nan 0.000 0.432 157 D N -1.137 119.285 120.400 0.036 0.000 2.097 157 D HA -0.244 4.399 4.640 0.005 0.000 0.195 157 D C 2.173 178.476 176.300 0.006 0.000 0.989 157 D CA 1.411 55.443 54.000 0.054 0.000 0.827 157 D CB -0.160 40.682 40.800 0.071 0.000 0.966 157 D HN 0.302 nan 8.370 nan 0.000 0.456 158 L N 0.219 121.422 121.223 -0.033 0.000 2.013 158 L HA -0.144 4.199 4.340 0.005 0.000 0.212 158 L C 2.156 179.062 176.870 0.061 0.000 1.073 158 L CA 1.621 56.443 54.840 -0.031 0.000 0.753 158 L CB -0.516 41.460 42.059 -0.139 0.000 0.890 158 L HN 0.216 nan 8.230 nan 0.000 0.432 159 L N -1.577 119.639 121.223 -0.013 0.000 2.056 159 L HA -0.230 4.113 4.340 0.005 0.000 0.207 159 L C 2.517 179.438 176.870 0.086 0.000 1.078 159 L CA 1.158 56.015 54.840 0.028 0.000 0.749 159 L CB -0.615 41.451 42.059 0.011 0.000 0.901 159 L HN 0.308 nan 8.230 nan 0.000 0.433 160 L N 0.312 121.575 121.223 0.067 0.000 1.989 160 L HA -0.237 4.106 4.340 0.005 0.000 0.211 160 L C 2.608 179.518 176.870 0.066 0.000 1.071 160 L CA 1.686 56.573 54.840 0.078 0.000 0.749 160 L CB -0.568 41.549 42.059 0.098 0.000 0.890 160 L HN 0.348 nan 8.230 nan 0.000 0.431 161 I N -3.286 117.287 120.570 0.005 0.000 2.493 161 I HA -0.257 3.916 4.170 0.005 0.000 0.254 161 I C 2.082 178.141 176.117 -0.096 0.000 1.160 161 I CA 1.526 62.773 61.300 -0.089 0.000 1.445 161 I CB -0.676 37.130 38.000 -0.323 0.000 1.086 161 I HN 0.244 nan 8.210 nan 0.000 0.433 162 H N 1.198 120.263 119.070 -0.008 0.000 2.470 162 H HA 0.081 4.638 4.556 0.002 0.000 0.289 162 H C 1.979 177.378 175.328 0.117 0.000 1.033 162 H CA 1.082 57.188 56.048 0.096 0.000 1.331 162 H CB 0.167 29.982 29.762 0.089 0.000 1.414 162 H HN 0.393 nan 8.280 nan 0.000 0.545 163 E N 0.040 120.346 120.200 0.178 0.000 2.358 163 E HA -0.068 4.285 4.350 0.005 0.000 0.195 163 E C 1.771 178.439 176.600 0.113 0.000 1.010 163 E CA 0.465 56.950 56.400 0.141 0.000 0.856 163 E CB 0.363 30.132 29.700 0.114 0.000 0.795 163 E HN 0.305 nan 8.360 nan 0.000 0.504 164 V N 1.010 120.984 119.914 0.101 0.000 2.535 164 V HA -0.166 3.957 4.120 0.005 0.000 0.246 164 V C 2.215 178.371 176.094 0.103 0.000 1.045 164 V CA 0.814 63.166 62.300 0.087 0.000 1.058 164 V CB -0.162 31.704 31.823 0.072 0.000 0.689 164 V HN 0.172 nan 8.190 nan 0.000 0.461 165 L N 0.756 122.054 121.223 0.126 0.000 2.072 165 L HA 0.210 4.553 4.340 0.005 0.000 0.205 165 L C 1.317 178.269 176.870 0.137 0.000 1.079 165 L CA 2.087 57.012 54.840 0.141 0.000 0.752 165 L CB -0.279 41.872 42.059 0.154 0.000 0.906 165 L HN 0.203 nan 8.230 nan 0.000 0.436 166 A N -0.187 122.731 122.820 0.163 0.000 3.030 166 A HA 0.583 4.906 4.320 0.005 0.000 0.335 166 A C -2.522 175.142 177.584 0.133 0.000 1.089 166 A CA -1.270 50.859 52.037 0.153 0.000 0.807 166 A CB -0.424 18.697 19.000 0.202 0.000 1.099 166 A HN 0.104 nan 8.150 nan 0.000 0.474 167 P HA 0.194 nan 4.420 nan 0.000 0.258 167 P C 1.193 178.544 177.300 0.085 0.000 1.172 167 P CA 2.364 65.517 63.100 0.089 0.000 0.762 167 P CB 0.557 32.298 31.700 0.069 0.000 0.764 168 G N 2.613 111.466 108.800 0.088 0.000 2.175 168 G HA2 -0.356 3.607 3.960 0.005 0.000 0.244 168 G HA3 -0.356 3.607 3.960 0.005 0.000 0.244 168 G C 1.130 176.090 174.900 0.100 0.000 0.982 168 G CA 0.088 45.236 45.100 0.080 0.000 0.641 168 G HN 0.680 nan 8.290 nan 0.000 0.527 169 C N -0.938 118.444 119.300 0.136 0.000 2.409 169 C HA 0.303 4.766 4.460 0.005 0.000 0.284 169 C C 2.299 177.440 174.990 0.252 0.000 1.354 169 C CA 1.138 60.266 59.018 0.183 0.000 1.787 169 C CB -0.995 26.870 27.740 0.208 0.000 1.900 169 C HN 0.298 nan 8.230 nan 0.000 0.520 170 L N 1.228 122.578 121.223 0.212 0.000 2.591 170 L HA 0.151 4.494 4.340 0.005 0.000 0.228 170 L C 1.828 178.804 176.870 0.177 0.000 1.133 170 L CA 1.242 56.240 54.840 0.262 0.000 0.880 170 L CB -0.933 41.234 42.059 0.181 0.000 1.033 170 L HN 0.240 nan 8.230 nan 0.000 0.450 171 D N 0.030 120.484 120.400 0.090 0.000 2.218 171 D HA -0.115 4.528 4.640 0.005 0.000 0.204 171 D C 2.116 178.372 176.300 -0.072 0.000 0.976 171 D CA 1.291 55.301 54.000 0.016 0.000 0.853 171 D CB 0.208 41.011 40.800 0.005 0.000 0.939 171 D HN 0.306 nan 8.370 nan 0.000 0.481 172 A N -0.544 122.166 122.820 -0.184 0.000 2.169 172 A HA 0.051 4.374 4.320 0.005 0.000 0.212 172 A C 0.200 177.301 177.584 -0.805 0.000 1.153 172 A CA 0.229 51.944 52.037 -0.538 0.000 0.756 172 A CB -0.141 18.392 19.000 -0.779 0.000 0.813 172 A HN 0.089 nan 8.150 nan 0.000 0.471 173 F N -1.006 118.950 119.950 0.010 0.000 2.552 173 F HA 0.377 4.903 4.527 -0.001 0.000 0.369 173 F C -2.107 173.699 175.800 0.010 0.000 1.112 173 F CA -2.319 55.685 58.000 0.007 0.000 1.129 173 F CB 1.557 40.563 39.000 0.010 0.000 1.360 173 F HN -0.053 nan 8.300 nan 0.000 0.473 174 P HA -0.167 nan 4.420 nan 0.000 0.215 174 P C 1.839 179.188 177.300 0.083 0.000 1.153 174 P CA 1.015 64.159 63.100 0.072 0.000 0.853 174 P CB 0.472 32.191 31.700 0.032 0.000 0.788 175 L N -1.297 119.977 121.223 0.086 0.000 2.056 175 L HA -0.099 4.244 4.340 0.005 0.000 0.207 175 L C 2.448 179.362 176.870 0.073 0.000 1.078 175 L CA 1.625 56.500 54.840 0.057 0.000 0.749 175 L CB -1.719 40.355 42.059 0.024 0.000 0.901 175 L HN -0.055 nan 8.230 nan 0.000 0.433 176 L N -1.857 119.417 121.223 0.084 0.000 2.083 176 L HA -0.209 4.134 4.340 0.005 0.000 0.209 176 L C 2.583 179.546 176.870 0.154 0.000 1.083 176 L CA 0.946 55.832 54.840 0.078 0.000 0.752 176 L CB -0.505 41.582 42.059 0.046 0.000 0.899 176 L HN 0.209 nan 8.230 nan 0.000 0.433 177 S N -0.264 115.520 115.700 0.141 0.000 2.353 177 S HA -0.218 4.255 4.470 0.005 0.000 0.222 177 S C 2.127 176.785 174.600 0.097 0.000 1.035 177 S CA 1.481 59.750 58.200 0.115 0.000 1.025 177 S CB -0.226 63.031 63.200 0.095 0.000 0.902 177 S HN 0.509 nan 8.310 nan 0.000 0.440 178 A N -0.180 122.693 122.820 0.088 0.000 1.972 178 A HA -0.105 4.218 4.320 0.005 0.000 0.219 178 A C 1.936 179.566 177.584 0.076 0.000 1.169 178 A CA 1.614 53.688 52.037 0.061 0.000 0.635 178 A CB -0.890 18.137 19.000 0.044 0.000 0.810 178 A HN 0.682 nan 8.150 nan 0.000 0.446 179 Y N 0.476 120.755 120.300 -0.034 0.000 2.181 179 Y HA -0.171 4.382 4.550 0.005 0.000 0.288 179 Y C 2.257 178.128 175.900 -0.048 0.000 1.146 179 Y CA 1.956 60.021 58.100 -0.058 0.000 1.164 179 Y CB -0.274 38.153 38.460 -0.054 0.000 0.982 179 Y HN 0.064 nan 8.280 nan 0.000 0.515 180 V N 0.187 120.146 119.914 0.075 0.000 2.295 180 V HA -0.269 3.854 4.120 0.005 0.000 0.246 180 V C 2.615 178.668 176.094 -0.068 0.000 1.049 180 V CA 2.025 64.311 62.300 -0.025 0.000 1.024 180 V CB -1.539 30.319 31.823 0.059 0.000 0.648 180 V HN 0.633 nan 8.190 nan 0.000 0.447 181 G N -0.719 108.066 108.800 -0.025 0.000 2.418 181 G HA2 -0.280 3.683 3.960 0.005 0.000 0.217 181 G HA3 -0.280 3.683 3.960 0.005 0.000 0.217 181 G C 1.742 176.605 174.900 -0.062 0.000 1.158 181 G CA 0.904 45.986 45.100 -0.030 0.000 0.771 181 G HN 0.406 nan 8.290 nan 0.000 0.545 182 R N -0.176 120.270 120.500 -0.090 0.000 2.066 182 R HA 0.098 4.441 4.340 0.005 0.000 0.232 182 R C 2.561 178.769 176.300 -0.152 0.000 1.131 182 R CA 0.914 56.944 56.100 -0.117 0.000 0.955 182 R CB -0.336 29.881 30.300 -0.138 0.000 0.851 182 R HN 0.342 nan 8.270 nan 0.000 0.432 183 L N 0.189 121.261 121.223 -0.252 0.000 2.093 183 L HA -0.099 4.244 4.340 0.005 0.000 0.208 183 L C 2.303 179.093 176.870 -0.134 0.000 1.085 183 L CA 1.185 55.878 54.840 -0.245 0.000 0.755 183 L CB -0.411 41.375 42.059 -0.454 0.000 0.904 183 L HN 0.234 nan 8.230 nan 0.000 0.435 184 S N 0.191 115.822 115.700 -0.115 0.000 2.447 184 S HA -0.078 4.395 4.470 0.005 0.000 0.233 184 S C 1.988 176.567 174.600 -0.035 0.000 1.006 184 S CA 1.033 59.197 58.200 -0.060 0.000 0.957 184 S CB -0.083 63.088 63.200 -0.049 0.000 0.773 184 S HN 0.487 nan 8.310 nan 0.000 0.507 185 A N 1.147 123.943 122.820 -0.040 0.000 2.169 185 A HA 0.165 4.488 4.320 0.005 0.000 0.212 185 A C 0.945 178.525 177.584 -0.005 0.000 1.153 185 A CA -0.070 51.955 52.037 -0.020 0.000 0.756 185 A CB -0.110 18.875 19.000 -0.025 0.000 0.813 185 A HN 0.333 nan 8.150 nan 0.000 0.471 186 R N 0.564 121.062 120.500 -0.004 0.000 2.504 186 R HA 0.075 4.418 4.340 0.005 0.000 0.291 186 R C -1.710 174.611 176.300 0.034 0.000 0.974 186 R CA -0.917 55.197 56.100 0.022 0.000 1.077 186 R CB 0.098 30.421 30.300 0.038 0.000 0.926 186 R HN 0.172 nan 8.270 nan 0.000 0.407 187 P HA -0.293 nan 4.420 nan 0.000 0.218 187 P C 0.417 177.751 177.300 0.055 0.000 1.165 187 P CA 1.690 64.814 63.100 0.040 0.000 0.922 187 P CB 0.197 31.919 31.700 0.036 0.000 0.794 188 K N -1.122 119.317 120.400 0.065 0.000 2.148 188 K HA -0.052 4.271 4.320 0.005 0.000 0.204 188 K C 2.187 178.858 176.600 0.119 0.000 1.050 188 K CA 0.820 57.158 56.287 0.085 0.000 0.942 188 K CB -0.644 31.900 32.500 0.073 0.000 0.724 188 K HN 0.142 nan 8.250 nan 0.000 0.446 189 L N 1.349 122.636 121.223 0.106 0.000 2.072 189 L HA -0.172 4.171 4.340 0.005 0.000 0.205 189 L C 2.577 179.513 176.870 0.110 0.000 1.079 189 L CA 1.328 56.248 54.840 0.132 0.000 0.752 189 L CB -0.194 41.929 42.059 0.107 0.000 0.906 189 L HN 0.163 nan 8.230 nan 0.000 0.436 190 K N -0.001 120.434 120.400 0.059 0.000 2.057 190 K HA -0.208 4.115 4.320 0.005 0.000 0.207 190 K C 1.950 178.566 176.600 0.026 0.000 1.049 190 K CA 1.466 57.766 56.287 0.022 0.000 0.931 190 K CB -0.079 32.430 32.500 0.016 0.000 0.714 190 K HN 0.349 nan 8.250 nan 0.000 0.440 191 A N 0.704 123.562 122.820 0.063 0.000 1.902 191 A HA -0.154 4.169 4.320 0.005 0.000 0.217 191 A C 1.981 179.620 177.584 0.090 0.000 1.181 191 A CA 1.316 53.393 52.037 0.067 0.000 0.623 191 A CB -0.758 18.291 19.000 0.082 0.000 0.818 191 A HN 0.542 nan 8.150 nan 0.000 0.443 192 F N 0.550 120.495 119.950 -0.008 0.000 2.146 192 F HA -0.057 4.472 4.527 0.005 0.000 0.298 192 F C 1.781 177.527 175.800 -0.091 0.000 1.096 192 F CA 1.490 59.490 58.000 0.000 0.000 1.275 192 F CB -0.301 38.722 39.000 0.039 0.000 1.008 192 F HN 0.115 nan 8.300 nan 0.000 0.480 193 L N -0.069 120.985 121.223 -0.282 0.000 2.265 193 L HA -0.139 4.205 4.340 0.005 0.000 0.215 193 L C 2.374 179.055 176.870 -0.315 0.000 1.117 193 L CA 1.009 55.475 54.840 -0.623 0.000 0.782 193 L CB -0.848 40.971 42.059 -0.400 0.000 0.914 193 L HN 0.303 nan 8.230 nan 0.000 0.441 194 A N -0.930 121.799 122.820 -0.151 0.000 2.267 194 A HA 0.095 4.418 4.320 0.005 0.000 0.213 194 A C 1.236 178.794 177.584 -0.042 0.000 1.192 194 A CA 0.216 52.220 52.037 -0.055 0.000 0.851 194 A CB -0.090 18.895 19.000 -0.025 0.000 0.881 194 A HN 0.366 nan 8.150 nan 0.000 0.494 195 S N 0.367 116.014 115.700 -0.089 0.000 2.576 195 S HA 0.292 4.765 4.470 0.005 0.000 0.276 195 S C -1.322 173.254 174.600 -0.041 0.000 1.339 195 S CA -0.719 57.446 58.200 -0.059 0.000 1.039 195 S CB 0.901 64.063 63.200 -0.064 0.000 0.902 195 S HN 0.179 nan 8.310 nan 0.000 0.516 196 P HA -0.140 nan 4.420 nan 0.000 0.222 196 P C 1.157 178.453 177.300 -0.007 0.000 1.147 196 P CA 1.071 64.168 63.100 -0.006 0.000 0.790 196 P CB 0.031 31.729 31.700 -0.003 0.000 0.780 197 E N -1.388 118.807 120.200 -0.009 0.000 2.267 197 E HA -0.212 4.141 4.350 0.005 0.000 0.197 197 E C 1.572 178.186 176.600 0.023 0.000 0.998 197 E CA 0.845 57.258 56.400 0.022 0.000 0.830 197 E CB -0.180 29.555 29.700 0.057 0.000 0.751 197 E HN 0.281 nan 8.360 nan 0.000 0.491 198 Y N -1.071 119.089 120.300 -0.233 0.000 2.594 198 Y HA 0.053 4.606 4.550 0.005 0.000 0.283 198 Y C 1.872 177.695 175.900 -0.128 0.000 1.140 198 Y CA 0.421 58.365 58.100 -0.260 0.000 1.261 198 Y CB 0.035 38.112 38.460 -0.639 0.000 1.358 198 Y HN -0.157 nan 8.280 nan 0.000 0.513 199 V N 1.581 121.530 119.914 0.058 0.000 2.407 199 V HA -0.265 3.858 4.120 0.005 0.000 0.248 199 V C 1.186 177.241 176.094 -0.065 0.000 1.055 199 V CA 2.124 64.431 62.300 0.011 0.000 1.049 199 V CB -0.662 31.199 31.823 0.063 0.000 0.662 199 V HN 0.434 nan 8.190 nan 0.000 0.455 200 N N -0.070 118.601 118.700 -0.049 0.000 2.449 200 N HA 0.125 4.868 4.740 0.005 0.000 0.191 200 N C -0.085 175.392 175.510 -0.056 0.000 1.161 200 N CA 0.186 53.211 53.050 -0.042 0.000 0.863 200 N CB 0.068 38.543 38.487 -0.020 0.000 0.980 200 N HN 0.291 nan 8.380 nan 0.000 0.458 201 L N 1.974 123.138 121.223 -0.097 0.000 2.309 201 L HA 0.459 4.802 4.340 0.005 0.000 0.282 201 L C -2.094 174.706 176.870 -0.116 0.000 1.036 201 L CA -2.223 52.565 54.840 -0.087 0.000 0.806 201 L CB 1.326 43.336 42.059 -0.082 0.000 1.220 201 L HN -0.060 nan 8.230 nan 0.000 0.429 202 P HA 0.216 nan 4.420 nan 0.000 0.274 202 P C 1.000 178.259 177.300 -0.068 0.000 1.237 202 P CA -0.184 62.870 63.100 -0.077 0.000 0.793 202 P CB 1.088 32.749 31.700 -0.064 0.000 0.977 203 I N 0.619 121.152 120.570 -0.061 0.000 2.202 203 I HA -0.205 3.968 4.170 0.005 0.000 0.242 203 I C 1.027 177.172 176.117 0.046 0.000 1.091 203 I CA 1.597 62.888 61.300 -0.015 0.000 1.368 203 I CB -0.366 37.642 38.000 0.014 0.000 1.058 203 I HN 0.449 nan 8.210 nan 0.000 0.410 204 N N -0.988 117.713 118.700 0.001 0.000 2.653 204 N HA 0.392 5.135 4.740 0.005 0.000 0.294 204 N C 0.549 176.046 175.510 -0.022 0.000 1.305 204 N CA -0.173 52.885 53.050 0.015 0.000 0.827 204 N CB 1.002 39.384 38.487 -0.175 0.000 1.415 204 N HN -0.033 nan 8.380 nan 0.000 0.546 205 G N -0.712 108.119 108.800 0.051 0.000 3.088 205 G HA2 -0.077 3.887 3.960 0.005 0.000 0.217 205 G HA3 -0.077 3.887 3.960 0.005 0.000 0.217 205 G C 0.350 175.219 174.900 -0.051 0.000 1.159 205 G CA -0.016 45.080 45.100 -0.007 0.000 0.760 205 G HN 0.662 nan 8.290 nan 0.000 0.550 206 N N -0.439 118.171 118.700 -0.150 0.000 2.204 206 N HA 0.197 4.940 4.740 0.005 0.000 0.219 206 N C 1.314 176.693 175.510 -0.218 0.000 1.151 206 N CA 0.079 53.023 53.050 -0.177 0.000 0.867 206 N CB 0.118 38.469 38.487 -0.228 0.000 1.043 206 N HN 0.262 nan 8.380 nan 0.000 0.516 207 G N 0.217 108.892 108.800 -0.208 0.000 2.148 207 G HA2 -0.305 3.659 3.960 0.005 0.000 0.254 207 G HA3 -0.305 3.659 3.960 0.005 0.000 0.254 207 G C -0.374 174.358 174.900 -0.281 0.000 0.981 207 G CA 0.400 45.380 45.100 -0.200 0.000 0.670 207 G HN 0.498 nan 8.290 nan 0.000 0.528 208 K N 0.010 120.179 120.400 -0.386 0.000 2.208 208 K HA 0.712 5.035 4.320 0.005 0.000 0.247 208 K C 0.340 176.699 176.600 -0.402 0.000 0.953 208 K CA -0.513 55.440 56.287 -0.557 0.000 0.837 208 K CB 1.579 33.572 32.500 -0.844 0.000 1.131 208 K HN 0.606 nan 8.250 nan 0.000 0.431 209 Q N 0.000 119.609 119.800 -0.319 0.000 2.315 209 Q HA 0.000 4.343 4.340 0.005 0.000 0.214 209 Q CA 0.000 55.764 55.803 -0.066 0.000 1.022 209 Q CB 0.000 28.716 28.738 -0.036 0.000 1.108 209 Q HN 0.000 nan 8.270 nan 0.000 0.481