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 1aqx_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 0.000 177.080 177.300 -0.367 0.000 1.155 2 P CA 0.000 63.011 63.100 -0.149 0.000 0.800 2 P CB 0.000 31.762 31.700 0.103 0.000 0.726 3 Y N -1.403 118.874 120.300 -0.038 0.000 2.805 3 Y HA 0.763 4.323 4.550 -1.651 0.000 0.323 3 Y C -0.110 175.662 175.900 -0.213 0.000 1.279 3 Y CA -0.521 57.429 58.100 -0.250 0.000 1.103 3 Y CB 1.371 39.584 38.460 -0.412 0.000 1.324 3 Y HN 0.161 nan 8.280 nan 0.000 0.498 4 T N 0.634 115.020 114.554 -0.281 0.000 2.900 4 T HA 0.645 4.007 4.350 -1.646 0.000 0.303 4 T C -1.726 172.889 174.700 -0.142 0.000 1.142 4 T CA -0.674 61.362 62.100 -0.107 0.000 1.007 4 T CB 2.084 70.895 68.868 -0.094 0.000 1.156 4 T HN 0.364 nan 8.240 nan 0.000 0.490 5 V N 2.293 122.274 119.914 0.111 0.000 2.577 5 V HA 0.558 3.691 4.120 -1.646 0.000 0.303 5 V C -0.826 175.341 176.094 0.123 0.000 1.042 5 V CA -0.646 61.769 62.300 0.191 0.000 0.872 5 V CB 2.013 33.992 31.823 0.261 0.000 0.998 5 V HN 0.745 nan 8.190 nan 0.000 0.423 6 V N 6.266 126.224 119.914 0.074 0.000 2.350 6 V HA 0.607 3.739 4.120 -1.646 0.000 0.285 6 V C -0.901 175.198 176.094 0.008 0.000 1.014 6 V CA -0.484 61.825 62.300 0.014 0.000 0.831 6 V CB 1.158 32.962 31.823 -0.032 0.000 1.000 6 V HN 0.800 nan 8.190 nan 0.000 0.433 7 Y N 4.294 124.464 120.300 -0.216 0.000 2.725 7 Y HA 0.657 4.212 4.550 -1.658 0.000 0.333 7 Y C -1.051 174.618 175.900 -0.385 0.000 1.242 7 Y CA -1.584 56.299 58.100 -0.362 0.000 1.059 7 Y CB 1.601 39.978 38.460 -0.138 0.000 1.306 7 Y HN 0.462 nan 8.280 nan 0.000 0.454 8 F N 3.785 123.252 119.950 -0.805 0.000 2.382 8 F HA 0.353 3.892 4.527 -1.645 0.000 0.331 8 F C -1.573 174.159 175.800 -0.112 0.000 1.121 8 F CA -2.208 55.508 58.000 -0.473 0.000 1.183 8 F CB 0.183 38.795 39.000 -0.647 0.000 1.207 8 F HN 0.214 nan 8.300 nan 0.000 0.555 9 P HA -0.016 nan 4.420 nan 0.000 0.271 9 P C -0.540 176.846 177.300 0.143 0.000 1.601 9 P CA 0.557 63.739 63.100 0.136 0.000 0.856 9 P CB -0.749 31.003 31.700 0.087 0.000 1.820 10 V N -3.269 116.790 119.914 0.243 0.000 3.155 10 V HA 0.477 3.609 4.120 -1.646 0.000 0.313 10 V C 1.421 177.670 176.094 0.259 0.000 1.162 10 V CA -1.106 61.326 62.300 0.220 0.000 1.048 10 V CB 2.213 34.176 31.823 0.235 0.000 1.092 10 V HN -0.175 nan 8.190 nan 0.000 0.447 11 R N 0.351 120.926 120.500 0.125 0.000 2.156 11 R HA 0.250 3.602 4.340 -1.646 0.000 0.207 11 R C 1.892 178.218 176.300 0.042 0.000 1.040 11 R CA 0.818 56.942 56.100 0.040 0.000 1.013 11 R CB -0.464 29.787 30.300 -0.083 0.000 0.931 11 R HN 1.131 nan 8.270 nan 0.000 0.465 12 G N 2.275 111.171 108.800 0.161 0.000 3.025 12 G HA2 -0.393 2.579 3.960 -1.646 0.000 0.529 12 G HA3 -0.393 2.579 3.960 -1.646 0.000 0.529 12 G C 0.942 175.844 174.900 0.005 0.000 0.974 12 G CA 1.035 46.240 45.100 0.175 0.000 0.795 12 G HN 0.287 nan 8.290 nan 0.000 0.992 13 R N -0.510 119.928 120.500 -0.103 0.000 2.276 13 R HA 0.039 3.391 4.340 -1.646 0.000 0.203 13 R C 2.301 178.420 176.300 -0.302 0.000 1.017 13 R CA 1.209 57.206 56.100 -0.171 0.000 1.010 13 R CB -0.438 29.807 30.300 -0.093 0.000 0.900 13 R HN 0.509 nan 8.270 nan 0.000 0.469 14 C N -0.893 118.125 119.300 -0.471 0.000 2.926 14 C HA 0.336 3.808 4.460 -1.646 0.000 0.272 14 C C 2.378 177.253 174.990 -0.190 0.000 1.249 14 C CA -0.407 58.387 59.018 -0.374 0.000 1.691 14 C CB -0.237 27.228 27.740 -0.458 0.000 1.983 14 C HN 0.359 nan 8.230 nan 0.000 0.615 15 A N 1.178 123.942 122.820 -0.094 0.000 2.131 15 A HA 0.112 3.444 4.320 -1.646 0.000 0.220 15 A C 2.224 179.856 177.584 0.080 0.000 1.158 15 A CA 1.960 54.039 52.037 0.070 0.000 0.665 15 A CB -0.382 18.674 19.000 0.095 0.000 0.795 15 A HN 0.621 nan 8.150 nan 0.000 0.460 16 A N -0.348 122.459 122.820 -0.022 0.000 2.044 16 A HA 0.297 3.629 4.320 -1.646 0.000 0.213 16 A C 1.920 179.421 177.584 -0.138 0.000 1.169 16 A CA 0.876 52.909 52.037 -0.007 0.000 0.724 16 A CB -0.405 18.603 19.000 0.013 0.000 0.840 16 A HN 0.812 nan 8.150 nan 0.000 0.463 17 L N -3.223 117.840 121.223 -0.268 0.000 2.446 17 L HA 0.306 3.658 4.340 -1.646 0.000 0.219 17 L C 1.966 178.481 176.870 -0.592 0.000 1.116 17 L CA 0.814 55.376 54.840 -0.463 0.000 0.844 17 L CB -0.237 41.485 42.059 -0.561 0.000 0.970 17 L HN 0.038 nan 8.230 nan 0.000 0.457 18 R N -0.227 120.012 120.500 -0.434 0.000 2.193 18 R HA 0.209 3.561 4.340 -1.646 0.000 0.213 18 R C 1.982 177.928 176.300 -0.590 0.000 1.055 18 R CA 0.944 56.725 56.100 -0.533 0.000 0.995 18 R CB -0.151 30.148 30.300 -0.001 0.000 0.893 18 R HN 0.382 nan 8.270 nan 0.000 0.459 19 M N -0.125 119.305 119.600 -0.284 0.000 2.510 19 M HA 0.043 3.535 4.480 -1.646 0.000 0.256 19 M C 1.879 177.913 176.300 -0.444 0.000 1.132 19 M CA 0.767 55.983 55.300 -0.140 0.000 1.105 19 M CB 0.279 32.970 32.600 0.152 0.000 1.375 19 M HN 0.226 nan 8.290 nan 0.000 0.477 20 L N 0.062 120.821 121.223 -0.773 0.000 2.202 20 L HA 0.015 3.368 4.340 -1.646 0.000 0.205 20 L C 1.728 178.126 176.870 -0.787 0.000 1.083 20 L CA 0.770 54.828 54.840 -1.304 0.000 0.790 20 L CB 0.127 41.548 42.059 -1.062 0.000 0.942 20 L HN 0.204 nan 8.230 nan 0.000 0.452 21 L N 0.001 120.780 121.223 -0.740 0.000 2.418 21 L HA 0.096 3.448 4.340 -1.646 0.000 0.218 21 L C 2.458 179.120 176.870 -0.348 0.000 1.125 21 L CA 0.667 55.106 54.840 -0.669 0.000 0.835 21 L CB -0.313 41.023 42.059 -1.205 0.000 0.953 21 L HN 0.296 nan 8.230 nan 0.000 0.454 22 A N -1.126 121.483 122.820 -0.352 0.000 2.044 22 A HA -0.078 3.254 4.320 -1.646 0.000 0.213 22 A C 1.769 179.321 177.584 -0.053 0.000 1.169 22 A CA 0.816 52.786 52.037 -0.111 0.000 0.724 22 A CB -0.073 18.670 19.000 -0.428 0.000 0.840 22 A HN 0.241 nan 8.150 nan 0.000 0.463 23 D N -1.205 119.134 120.400 -0.102 0.000 2.354 23 D HA 0.029 3.681 4.640 -1.646 0.000 0.209 23 D C 1.403 177.712 176.300 0.016 0.000 1.015 23 D CA 0.512 54.526 54.000 0.024 0.000 0.867 23 D CB 0.224 41.131 40.800 0.178 0.000 0.933 23 D HN 0.165 nan 8.370 nan 0.000 0.520 24 Q N -0.673 119.082 119.800 -0.074 0.000 2.247 24 Q HA 0.279 3.631 4.340 -1.646 0.000 0.204 24 Q C 1.080 177.079 176.000 -0.001 0.000 0.872 24 Q CA 0.355 56.131 55.803 -0.045 0.000 0.951 24 Q CB 0.863 29.526 28.738 -0.125 0.000 1.099 24 Q HN 0.284 nan 8.270 nan 0.000 0.501 25 G N 1.062 109.877 108.800 0.024 0.000 2.153 25 G HA2 -0.242 2.730 3.960 -1.646 0.000 0.252 25 G HA3 -0.242 2.730 3.960 -1.646 0.000 0.252 25 G C 0.261 175.216 174.900 0.091 0.000 0.994 25 G CA 0.146 45.279 45.100 0.056 0.000 0.698 25 G HN 0.197 nan 8.290 nan 0.000 0.521 26 Q N 0.260 120.126 119.800 0.110 0.000 2.318 26 Q HA 0.721 4.073 4.340 -1.646 0.000 0.222 26 Q C 0.676 176.893 176.000 0.361 0.000 1.003 26 Q CA 0.383 56.308 55.803 0.204 0.000 0.936 26 Q CB 1.417 30.210 28.738 0.091 0.000 1.204 26 Q HN 0.782 nan 8.270 nan 0.000 0.524 27 S N -0.858 115.103 115.700 0.435 0.000 2.599 27 S HA 0.885 4.367 4.470 -1.646 0.000 0.287 27 S C -1.148 173.817 174.600 0.609 0.000 1.105 27 S CA -0.914 57.505 58.200 0.366 0.000 0.899 27 S CB 1.693 64.986 63.200 0.154 0.000 1.100 27 S HN 0.732 nan 8.310 nan 0.000 0.482 28 W N -0.413 120.920 121.300 0.054 0.000 2.946 28 W HA 0.699 4.372 4.660 -1.645 0.000 0.364 28 W C -2.338 174.201 176.519 0.034 0.000 1.134 28 W CA -0.789 56.594 57.345 0.064 0.000 1.140 28 W CB 0.676 30.183 29.460 0.079 0.000 1.463 28 W HN 0.767 nan 8.180 nan 0.000 0.564 29 K N 1.468 122.016 120.400 0.246 0.000 2.375 29 K HA 0.374 3.706 4.320 -1.646 0.000 0.249 29 K C -0.951 175.773 176.600 0.206 0.000 0.942 29 K CA -0.351 55.989 56.287 0.089 0.000 0.806 29 K CB 2.154 34.684 32.500 0.050 0.000 1.227 29 K HN 0.631 nan 8.250 nan 0.000 0.430 30 E N 2.145 122.423 120.200 0.130 0.000 2.214 30 E HA 0.167 3.529 4.350 -1.646 0.000 0.274 30 E C -0.657 175.999 176.600 0.094 0.000 0.977 30 E CA -0.400 56.101 56.400 0.169 0.000 0.827 30 E CB 1.788 31.589 29.700 0.168 0.000 1.130 30 E HN 0.553 nan 8.360 nan 0.000 0.394 31 E N 1.657 121.907 120.200 0.083 0.000 3.388 31 E HA 0.160 3.523 4.350 -1.646 0.000 0.214 31 E C -0.505 176.114 176.600 0.032 0.000 1.040 31 E CA -0.307 56.119 56.400 0.044 0.000 1.327 31 E CB 0.837 30.553 29.700 0.028 0.000 1.243 31 E HN 0.219 nan 8.360 nan 0.000 0.444 32 V N 1.338 121.281 119.914 0.049 0.000 2.923 32 V HA -0.190 2.942 4.120 -1.646 0.000 0.286 32 V C 0.438 176.537 176.094 0.010 0.000 1.376 32 V CA 0.883 63.206 62.300 0.039 0.000 1.423 32 V CB 0.175 32.031 31.823 0.056 0.000 0.865 32 V HN 0.086 nan 8.190 nan 0.000 0.514 33 V N 3.546 123.442 119.914 -0.030 0.000 3.001 33 V HA 0.866 3.998 4.120 -1.646 0.000 0.314 33 V C -0.012 176.143 176.094 0.102 0.000 1.099 33 V CA -0.340 61.950 62.300 -0.017 0.000 0.989 33 V CB 2.347 34.036 31.823 -0.223 0.000 1.040 33 V HN 1.038 nan 8.190 nan 0.000 0.434 34 T N -1.765 112.892 114.554 0.173 0.000 2.901 34 T HA 0.520 3.883 4.350 -1.646 0.000 0.293 34 T C 0.480 175.326 174.700 0.243 0.000 1.084 34 T CA -0.547 61.668 62.100 0.192 0.000 1.008 34 T CB 1.673 70.610 68.868 0.115 0.000 1.170 34 T HN 0.199 nan 8.240 nan 0.000 0.509 35 V N 0.977 120.983 119.914 0.153 0.000 3.078 35 V HA -0.058 3.074 4.120 -1.646 0.000 0.265 35 V C 2.442 178.620 176.094 0.141 0.000 1.122 35 V CA 2.290 64.668 62.300 0.130 0.000 1.141 35 V CB -1.113 30.726 31.823 0.026 0.000 0.735 35 V HN 1.047 nan 8.190 nan 0.000 0.498 36 E N -0.341 119.933 120.200 0.123 0.000 2.340 36 E HA -0.080 3.282 4.350 -1.646 0.000 0.194 36 E C 1.804 178.472 176.600 0.114 0.000 0.996 36 E CA 1.164 57.622 56.400 0.096 0.000 0.869 36 E CB 0.006 29.745 29.700 0.066 0.000 0.835 36 E HN 0.488 nan 8.360 nan 0.000 0.493 37 T N -0.391 114.260 114.554 0.161 0.000 3.031 37 T HA -0.018 3.344 4.350 -1.646 0.000 0.254 37 T C 1.022 175.868 174.700 0.244 0.000 1.060 37 T CA 0.411 62.611 62.100 0.167 0.000 1.135 37 T CB -0.285 68.684 68.868 0.168 0.000 0.896 37 T HN 0.362 nan 8.240 nan 0.000 0.472 38 W N 1.851 123.213 121.300 0.104 0.000 2.658 38 W HA 0.109 3.753 4.660 -1.692 0.000 0.263 38 W C 1.166 177.736 176.519 0.085 0.000 1.274 38 W CA 0.288 57.712 57.345 0.131 0.000 1.343 38 W CB 0.132 29.770 29.460 0.296 0.000 1.106 38 W HN 0.267 nan 8.180 nan 0.000 0.615 39 Q N 0.606 120.525 119.800 0.198 0.000 2.403 39 Q HA -0.132 3.220 4.340 -1.646 0.000 0.203 39 Q C 1.612 177.613 176.000 0.002 0.000 0.932 39 Q CA 1.005 56.849 55.803 0.069 0.000 0.945 39 Q CB 0.206 28.997 28.738 0.089 0.000 1.045 39 Q HN 0.376 nan 8.270 nan 0.000 0.511 40 E N -0.135 120.071 120.200 0.009 0.000 2.358 40 E HA -0.044 3.318 4.350 -1.646 0.000 0.195 40 E C 1.257 177.818 176.600 -0.066 0.000 1.010 40 E CA 1.385 57.778 56.400 -0.012 0.000 0.856 40 E CB 0.048 29.756 29.700 0.013 0.000 0.795 40 E HN 0.242 nan 8.360 nan 0.000 0.504 41 G N 0.584 109.300 108.800 -0.141 0.000 4.365 41 G HA2 -0.459 2.513 3.960 -1.646 0.000 0.214 41 G HA3 -0.459 2.513 3.960 -1.646 0.000 0.214 41 G C 1.510 176.270 174.900 -0.233 0.000 1.450 41 G CA 1.193 46.167 45.100 -0.210 0.000 0.937 41 G HN 0.805 nan 8.290 nan 0.000 0.625 42 S N 0.965 116.583 115.700 -0.136 0.000 2.484 42 S HA 0.038 3.520 4.470 -1.646 0.000 0.250 42 S C 2.255 176.788 174.600 -0.111 0.000 0.995 42 S CA 2.188 60.325 58.200 -0.106 0.000 0.967 42 S CB -0.180 62.988 63.200 -0.054 0.000 0.752 42 S HN 0.746 nan 8.310 nan 0.000 0.517 43 L N 0.616 121.746 121.223 -0.155 0.000 2.416 43 L HA 0.329 3.681 4.340 -1.646 0.000 0.216 43 L C 2.526 179.242 176.870 -0.257 0.000 1.098 43 L CA 1.020 55.814 54.840 -0.078 0.000 0.840 43 L CB -0.179 41.947 42.059 0.111 0.000 0.981 43 L HN 0.319 nan 8.230 nan 0.000 0.462 44 K N 0.001 119.963 120.400 -0.731 0.000 2.352 44 K HA 0.124 3.456 4.320 -1.646 0.000 0.194 44 K C 1.782 178.172 176.600 -0.351 0.000 1.038 44 K CA 0.746 56.454 56.287 -0.964 0.000 1.023 44 K CB 0.261 31.718 32.500 -1.739 0.000 0.840 44 K HN 0.171 nan 8.250 nan 0.000 0.519 45 A N 0.927 123.589 122.820 -0.265 0.000 2.169 45 A HA -0.021 3.312 4.320 -1.646 0.000 0.212 45 A C 1.733 179.260 177.584 -0.096 0.000 1.153 45 A CA 1.091 53.038 52.037 -0.151 0.000 0.756 45 A CB -0.154 18.767 19.000 -0.132 0.000 0.813 45 A HN 0.408 nan 8.150 nan 0.000 0.471 46 S N -2.091 113.567 115.700 -0.070 0.000 2.539 46 S HA 0.175 3.658 4.470 -1.646 0.000 0.221 46 S C 0.496 175.111 174.600 0.025 0.000 0.987 46 S CA -0.227 57.961 58.200 -0.020 0.000 0.929 46 S CB -0.918 62.288 63.200 0.010 0.000 0.832 46 S HN 0.377 nan 8.310 nan 0.000 0.492 47 C N 1.165 120.489 119.300 0.041 0.000 2.500 47 C HA 0.452 3.924 4.460 -1.646 0.000 0.367 47 C C 1.791 176.591 174.990 -0.317 0.000 1.283 47 C CA -0.576 58.495 59.018 0.089 0.000 2.456 47 C CB 0.777 28.733 27.740 0.360 0.000 2.457 47 C HN 0.618 nan 8.230 nan 0.000 0.632 48 L N 0.703 121.367 121.223 -0.933 0.000 2.313 48 L HA 0.061 3.414 4.340 -1.646 0.000 0.214 48 L C 0.716 177.078 176.870 -0.845 0.000 1.119 48 L CA 2.002 56.275 54.840 -0.946 0.000 0.809 48 L CB -0.515 40.755 42.059 -1.314 0.000 0.933 48 L HN 0.804 nan 8.230 nan 0.000 0.449 49 Y N -1.186 119.015 120.300 -0.165 0.000 2.610 49 Y HA 0.506 4.251 4.550 -1.341 0.000 0.254 49 Y C 1.456 177.390 175.900 0.056 0.000 1.110 49 Y CA -0.405 57.677 58.100 -0.029 0.000 1.238 49 Y CB 0.243 38.708 38.460 0.009 0.000 1.322 49 Y HN 0.015 nan 8.280 nan 0.000 0.547 50 G N 1.061 109.968 108.800 0.178 0.000 2.212 50 G HA2 -0.214 2.758 3.960 -1.646 0.000 0.255 50 G HA3 -0.214 2.758 3.960 -1.646 0.000 0.255 50 G C -0.196 175.005 174.900 0.502 0.000 1.062 50 G CA 0.279 45.518 45.100 0.232 0.000 0.815 50 G HN 0.367 nan 8.290 nan 0.000 0.497 51 Q N -1.819 118.325 119.800 0.573 0.000 2.685 51 Q HA 0.779 4.131 4.340 -1.646 0.000 0.301 51 Q C -0.480 175.754 176.000 0.391 0.000 0.924 51 Q CA -0.947 55.180 55.803 0.539 0.000 0.755 51 Q CB 1.729 30.678 28.738 0.351 0.000 1.470 51 Q HN 0.209 nan 8.270 nan 0.000 0.434 52 L N 1.294 122.580 121.223 0.104 0.000 2.279 52 L HA 0.703 4.055 4.340 -1.646 0.000 0.262 52 L C -2.245 174.780 176.870 0.259 0.000 1.019 52 L CA -2.021 52.833 54.840 0.024 0.000 0.823 52 L CB 2.051 43.786 42.059 -0.540 0.000 1.358 52 L HN 0.525 nan 8.230 nan 0.000 0.432 53 P HA 0.217 nan 4.420 nan 0.000 0.276 53 P C -1.544 175.771 177.300 0.025 0.000 1.244 53 P CA -0.480 62.742 63.100 0.203 0.000 0.801 53 P CB 1.609 33.357 31.700 0.079 0.000 1.006 54 K N 0.876 121.229 120.400 -0.078 0.000 2.211 54 K HA 0.661 3.994 4.320 -1.646 0.000 0.237 54 K C -1.545 175.025 176.600 -0.050 0.000 1.002 54 K CA -0.661 55.429 56.287 -0.327 0.000 0.885 54 K CB 1.046 33.284 32.500 -0.437 0.000 1.136 54 K HN 0.415 nan 8.250 nan 0.000 0.448 55 F N 0.396 120.183 119.950 -0.270 0.000 2.693 55 F HA 0.307 3.837 4.527 -1.661 0.000 0.309 55 F C -1.839 173.899 175.800 -0.103 0.000 1.129 55 F CA -0.430 57.485 58.000 -0.142 0.000 0.948 55 F CB 1.779 40.698 39.000 -0.136 0.000 1.315 55 F HN 0.567 nan 8.300 nan 0.000 0.447 56 Q N 2.584 121.976 119.800 -0.680 0.000 2.456 56 Q HA 0.304 3.657 4.340 -1.646 0.000 0.284 56 Q C -1.619 174.150 176.000 -0.385 0.000 1.061 56 Q CA -0.824 54.754 55.803 -0.374 0.000 0.799 56 Q CB 2.672 31.267 28.738 -0.238 0.000 1.445 56 Q HN 0.641 nan 8.270 nan 0.000 0.411 57 D N -0.818 119.513 120.400 -0.115 0.000 2.527 57 D HA 0.302 3.954 4.640 -1.646 0.000 0.224 57 D C 0.442 176.643 176.300 -0.165 0.000 1.217 57 D CA 0.922 54.867 54.000 -0.092 0.000 0.819 57 D CB 0.910 41.831 40.800 0.201 0.000 1.061 57 D HN 0.842 nan 8.370 nan 0.000 0.515 58 G N 0.378 109.099 108.800 -0.131 0.000 1.930 58 G HA2 -0.187 2.785 3.960 -1.646 0.000 0.054 58 G HA3 -0.187 2.785 3.960 -1.646 0.000 0.054 58 G C 0.339 175.197 174.900 -0.069 0.000 0.902 58 G CA 0.172 45.209 45.100 -0.104 0.000 1.168 58 G HN 0.093 nan 8.290 nan 0.000 0.383 59 D N 0.231 120.604 120.400 -0.045 0.000 2.277 59 D HA 0.126 3.779 4.640 -1.646 0.000 0.208 59 D C 1.053 177.341 176.300 -0.021 0.000 0.962 59 D CA 0.274 54.257 54.000 -0.029 0.000 0.865 59 D CB 0.152 40.942 40.800 -0.018 0.000 0.939 59 D HN 0.236 nan 8.370 nan 0.000 0.510 60 L N 1.343 122.554 121.223 -0.020 0.000 2.281 60 L HA 0.248 3.601 4.340 -1.646 0.000 0.285 60 L C -0.115 176.736 176.870 -0.030 0.000 1.074 60 L CA 0.100 54.932 54.840 -0.014 0.000 0.817 60 L CB 1.120 43.176 42.059 -0.005 0.000 1.168 60 L HN -0.245 nan 8.230 nan 0.000 0.434 61 T N 5.544 120.092 114.554 -0.009 0.000 2.902 61 T HA 0.731 4.093 4.350 -1.646 0.000 0.280 61 T C -0.328 174.375 174.700 0.005 0.000 0.992 61 T CA -0.521 61.568 62.100 -0.018 0.000 1.015 61 T CB 1.252 70.144 68.868 0.041 0.000 1.044 61 T HN 0.540 nan 8.240 nan 0.000 0.520 62 L N 0.277 121.458 121.223 -0.070 0.000 2.671 62 L HA 0.581 3.934 4.340 -1.646 0.000 0.259 62 L C -1.726 175.017 176.870 -0.211 0.000 1.021 62 L CA -1.048 53.798 54.840 0.011 0.000 0.871 62 L CB 2.024 44.089 42.059 0.009 0.000 1.472 62 L HN 0.662 nan 8.230 nan 0.000 0.410 63 Y N -0.675 119.675 120.300 0.083 0.000 2.677 63 Y HA 0.559 4.960 4.550 -0.249 0.000 0.334 63 Y C -0.943 175.017 175.900 0.100 0.000 1.154 63 Y CA -0.837 57.335 58.100 0.121 0.000 1.070 63 Y CB 1.406 39.971 38.460 0.174 0.000 1.294 63 Y HN 0.436 nan 8.280 nan 0.000 0.475 64 Q N 0.037 119.996 119.800 0.264 0.000 2.798 64 Q HA -0.121 3.232 4.340 -1.646 0.000 0.167 64 Q C 0.725 176.738 176.000 0.021 0.000 1.478 64 Q CA 0.657 56.538 55.803 0.130 0.000 0.498 64 Q CB -0.902 27.912 28.738 0.127 0.000 0.665 64 Q HN 0.988 nan 8.270 nan 0.000 0.319 65 S N 1.214 116.907 115.700 -0.013 0.000 2.419 65 S HA -0.150 3.332 4.470 -1.646 0.000 0.233 65 S C 1.072 175.600 174.600 -0.120 0.000 1.016 65 S CA 1.560 59.704 58.200 -0.094 0.000 0.974 65 S CB 0.018 63.166 63.200 -0.087 0.000 0.786 65 S HN 0.634 nan 8.310 nan 0.000 0.492 66 N N 0.885 119.542 118.700 -0.072 0.000 2.416 66 N HA 0.067 3.820 4.740 -1.646 0.000 0.177 66 N C 1.320 176.746 175.510 -0.139 0.000 1.036 66 N CA 1.170 54.167 53.050 -0.090 0.000 0.901 66 N CB -0.158 38.316 38.487 -0.020 0.000 0.976 66 N HN 0.395 nan 8.380 nan 0.000 0.444 67 T N 0.514 115.018 114.554 -0.084 0.000 2.942 67 T HA 0.094 3.456 4.350 -1.646 0.000 0.265 67 T C 1.738 176.378 174.700 -0.100 0.000 1.062 67 T CA 0.627 62.692 62.100 -0.058 0.000 1.139 67 T CB -0.009 68.864 68.868 0.008 0.000 0.883 67 T HN 0.214 nan 8.240 nan 0.000 0.468 68 I N 0.402 120.867 120.570 -0.175 0.000 2.876 68 I HA 0.068 3.250 4.170 -1.646 0.000 0.264 68 I C 1.891 177.803 176.117 -0.342 0.000 1.204 68 I CA 0.781 61.919 61.300 -0.271 0.000 1.485 68 I CB -0.255 37.445 38.000 -0.501 0.000 1.103 68 I HN 0.178 nan 8.210 nan 0.000 0.446 69 L N 0.258 121.251 121.223 -0.383 0.000 2.270 69 L HA 0.017 3.369 4.340 -1.646 0.000 0.210 69 L C 2.537 178.851 176.870 -0.927 0.000 1.104 69 L CA 0.808 55.338 54.840 -0.517 0.000 0.804 69 L CB -0.235 41.588 42.059 -0.393 0.000 0.937 69 L HN 0.113 nan 8.230 nan 0.000 0.450 70 R N -1.342 118.680 120.500 -0.796 0.000 2.210 70 R HA -0.072 3.280 4.340 -1.646 0.000 0.203 70 R C 1.981 178.221 176.300 -0.101 0.000 1.010 70 R CA 0.623 56.306 56.100 -0.694 0.000 1.008 70 R CB -0.115 30.063 30.300 -0.204 0.000 0.923 70 R HN 0.403 nan 8.270 nan 0.000 0.469 71 H N 0.020 118.983 119.070 -0.177 0.000 2.512 71 H HA 0.131 3.707 4.556 -1.634 0.000 0.279 71 H C 1.570 176.875 175.328 -0.037 0.000 0.999 71 H CA 0.853 56.869 56.048 -0.054 0.000 1.283 71 H CB 0.215 29.960 29.762 -0.028 0.000 1.421 71 H HN 0.034 nan 8.280 nan 0.000 0.554 72 L N -0.432 120.603 121.223 -0.313 0.000 2.554 72 L HA 0.254 3.606 4.340 -1.646 0.000 0.225 72 L C 2.403 179.173 176.870 -0.167 0.000 1.104 72 L CA 0.530 55.170 54.840 -0.334 0.000 0.866 72 L CB 0.159 41.998 42.059 -0.367 0.000 1.047 72 L HN 0.525 nan 8.230 nan 0.000 0.468 73 G N 0.434 109.174 108.800 -0.099 0.000 2.395 73 G HA2 -0.200 2.773 3.960 -1.646 0.000 0.214 73 G HA3 -0.200 2.773 3.960 -1.646 0.000 0.214 73 G C 1.638 176.707 174.900 0.282 0.000 1.177 73 G CA 0.212 45.415 45.100 0.171 0.000 0.794 73 G HN 0.287 nan 8.290 nan 0.000 0.532 74 R N 1.088 121.755 120.500 0.279 0.000 2.299 74 R HA 0.014 3.366 4.340 -1.646 0.000 0.197 74 R C 1.642 177.963 176.300 0.034 0.000 0.971 74 R CA 1.776 57.972 56.100 0.159 0.000 1.030 74 R CB -0.739 29.569 30.300 0.014 0.000 0.932 74 R HN 0.390 nan 8.270 nan 0.000 0.477 75 T N -2.553 111.982 114.554 -0.031 0.000 3.022 75 T HA 0.268 3.630 4.350 -1.646 0.000 0.250 75 T C 1.711 176.401 174.700 -0.017 0.000 1.060 75 T CA -0.228 61.838 62.100 -0.056 0.000 1.013 75 T CB 0.192 68.964 68.868 -0.160 0.000 0.982 75 T HN 0.137 nan 8.240 nan 0.000 0.508 76 L N 0.554 121.773 121.223 -0.006 0.000 2.731 76 L HA 0.422 3.774 4.340 -1.646 0.000 0.240 76 L C 1.458 178.344 176.870 0.027 0.000 1.120 76 L CA 0.362 55.205 54.840 0.005 0.000 0.913 76 L CB 0.124 42.165 42.059 -0.030 0.000 1.213 76 L HN 0.585 nan 8.230 nan 0.000 0.515 77 G N 1.310 110.140 108.800 0.051 0.000 2.248 77 G HA2 -0.235 2.737 3.960 -1.646 0.000 0.252 77 G HA3 -0.235 2.737 3.960 -1.646 0.000 0.252 77 G C 0.202 175.137 174.900 0.058 0.000 1.085 77 G CA -0.008 45.124 45.100 0.054 0.000 0.845 77 G HN 0.308 nan 8.290 nan 0.000 0.494 78 L N -1.440 119.851 121.223 0.114 0.000 3.184 78 L HA 0.367 3.719 4.340 -1.646 0.000 0.283 78 L C 1.051 177.998 176.870 0.129 0.000 1.218 78 L CA -0.425 54.471 54.840 0.094 0.000 1.028 78 L CB 0.356 42.504 42.059 0.149 0.000 1.400 78 L HN 0.201 nan 8.230 nan 0.000 0.591 79 Y N 1.804 122.162 120.300 0.096 0.000 2.625 79 Y HA 0.553 4.113 4.550 -1.650 0.000 0.285 79 Y C 0.986 176.906 175.900 0.034 0.000 1.168 79 Y CA -0.361 57.816 58.100 0.129 0.000 1.250 79 Y CB 0.336 38.918 38.460 0.204 0.000 1.130 79 Y HN 0.154 nan 8.280 nan 0.000 0.526 80 G N 0.743 109.637 108.800 0.157 0.000 2.587 80 G HA2 -0.199 2.773 3.960 -1.646 0.000 0.686 80 G HA3 -0.199 2.773 3.960 -1.646 0.000 0.686 80 G C 0.241 175.178 174.900 0.061 0.000 1.236 80 G CA -0.329 44.828 45.100 0.095 0.000 0.820 80 G HN 0.363 nan 8.290 nan 0.000 0.645 81 K N -0.595 119.824 120.400 0.032 0.000 2.361 81 K HA 0.435 3.767 4.320 -1.646 0.000 0.194 81 K C 0.587 177.200 176.600 0.022 0.000 1.032 81 K CA 1.287 57.587 56.287 0.020 0.000 1.048 81 K CB 0.315 32.821 32.500 0.010 0.000 0.842 81 K HN 0.903 nan 8.250 nan 0.000 0.526 82 D N -1.679 118.738 120.400 0.029 0.000 2.677 82 D HA 0.020 3.673 4.640 -1.646 0.000 0.298 82 D C 0.232 176.550 176.300 0.030 0.000 1.250 82 D CA -0.863 53.151 54.000 0.023 0.000 0.888 82 D CB 0.667 41.478 40.800 0.017 0.000 1.397 82 D HN -0.134 nan 8.370 nan 0.000 0.461 83 Q N -1.093 118.719 119.800 0.019 0.000 2.230 83 Q HA -0.152 3.201 4.340 -1.646 0.000 0.202 83 Q C 1.610 177.631 176.000 0.035 0.000 0.963 83 Q CA 1.453 57.269 55.803 0.020 0.000 0.866 83 Q CB 0.046 28.789 28.738 0.008 0.000 0.931 83 Q HN 0.648 nan 8.270 nan 0.000 0.452 84 Q N 0.164 119.981 119.800 0.029 0.000 2.398 84 Q HA -0.076 3.277 4.340 -1.646 0.000 0.204 84 Q C 1.420 177.440 176.000 0.033 0.000 0.932 84 Q CA 0.855 56.675 55.803 0.029 0.000 0.916 84 Q CB 0.244 28.992 28.738 0.018 0.000 1.024 84 Q HN 0.240 nan 8.270 nan 0.000 0.504 85 E N -0.562 119.660 120.200 0.037 0.000 2.400 85 E HA 0.091 3.453 4.350 -1.646 0.000 0.195 85 E C 1.444 178.081 176.600 0.062 0.000 1.012 85 E CA 0.644 57.064 56.400 0.032 0.000 0.875 85 E CB 0.096 29.811 29.700 0.024 0.000 0.859 85 E HN 0.498 nan 8.360 nan 0.000 0.498 86 A N 0.389 123.275 122.820 0.108 0.000 2.123 86 A HA 0.210 3.542 4.320 -1.646 0.000 0.214 86 A C 2.078 179.808 177.584 0.243 0.000 1.152 86 A CA 1.006 53.185 52.037 0.237 0.000 0.728 86 A CB -0.055 19.063 19.000 0.198 0.000 0.814 86 A HN 0.313 nan 8.150 nan 0.000 0.464 87 A N -1.231 121.667 122.820 0.130 0.000 2.115 87 A HA 0.349 3.681 4.320 -1.646 0.000 0.211 87 A C 1.672 179.294 177.584 0.064 0.000 1.169 87 A CA 0.294 52.397 52.037 0.110 0.000 0.787 87 A CB -0.115 18.929 19.000 0.072 0.000 0.858 87 A HN 0.330 nan 8.150 nan 0.000 0.474 88 L N -0.029 121.216 121.223 0.037 0.000 2.554 88 L HA 0.045 3.397 4.340 -1.646 0.000 0.226 88 L C 1.829 178.682 176.870 -0.028 0.000 1.137 88 L CA 0.910 55.752 54.840 0.003 0.000 0.863 88 L CB 0.142 42.199 42.059 -0.004 0.000 0.985 88 L HN 0.277 nan 8.230 nan 0.000 0.451 89 V N -1.030 118.860 119.914 -0.040 0.000 2.949 89 V HA -0.070 3.063 4.120 -1.646 0.000 0.245 89 V C 1.753 177.753 176.094 -0.156 0.000 1.086 89 V CA 0.800 62.997 62.300 -0.173 0.000 1.097 89 V CB 0.180 31.813 31.823 -0.316 0.000 0.762 89 V HN 0.279 nan 8.190 nan 0.000 0.470 90 D N -0.384 120.017 120.400 0.000 0.000 2.312 90 D HA -0.097 3.555 4.640 -1.646 0.000 0.211 90 D C 1.871 178.208 176.300 0.063 0.000 0.964 90 D CA 0.916 54.971 54.000 0.091 0.000 0.877 90 D CB 0.060 40.971 40.800 0.184 0.000 0.924 90 D HN 0.358 nan 8.370 nan 0.000 0.515 91 M N -0.147 119.471 119.600 0.030 0.000 2.447 91 M HA -0.044 3.448 4.480 -1.646 0.000 0.264 91 M C 1.458 177.772 176.300 0.024 0.000 1.095 91 M CA 0.717 56.030 55.300 0.021 0.000 1.125 91 M CB 0.459 33.060 32.600 0.001 0.000 1.389 91 M HN -0.210 nan 8.290 nan 0.000 0.459 92 V N 0.335 120.261 119.914 0.021 0.000 3.174 92 V HA -0.080 3.052 4.120 -1.646 0.000 0.254 92 V C 1.941 178.106 176.094 0.118 0.000 1.120 92 V CA 1.042 63.395 62.300 0.089 0.000 1.114 92 V CB -0.373 31.470 31.823 0.034 0.000 0.756 92 V HN 0.555 nan 8.190 nan 0.000 0.467 93 N N -0.151 118.578 118.700 0.048 0.000 2.333 93 N HA -0.112 3.640 4.740 -1.646 0.000 0.178 93 N C 1.421 177.002 175.510 0.118 0.000 1.018 93 N CA 0.953 54.052 53.050 0.082 0.000 0.882 93 N CB 0.176 38.748 38.487 0.141 0.000 0.984 93 N HN 0.420 nan 8.380 nan 0.000 0.434 94 D N -0.314 120.152 120.400 0.111 0.000 2.234 94 D HA -0.010 3.643 4.640 -1.646 0.000 0.205 94 D C 1.506 177.876 176.300 0.115 0.000 0.962 94 D CA 0.577 54.638 54.000 0.102 0.000 0.855 94 D CB 0.155 41.003 40.800 0.081 0.000 0.951 94 D HN 0.376 nan 8.370 nan 0.000 0.500 95 G N 0.409 109.300 108.800 0.152 0.000 2.453 95 G HA2 -0.098 2.874 3.960 -1.646 0.000 0.215 95 G HA3 -0.098 2.874 3.960 -1.646 0.000 0.215 95 G C 1.724 176.843 174.900 0.365 0.000 1.147 95 G CA 0.034 45.260 45.100 0.211 0.000 0.802 95 G HN 0.159 nan 8.290 nan 0.000 0.535 96 V N 0.756 120.844 119.914 0.290 0.000 3.141 96 V HA -0.025 3.107 4.120 -1.646 0.000 0.265 96 V C 2.363 178.505 176.094 0.080 0.000 1.126 96 V CA 1.930 64.272 62.300 0.070 0.000 1.141 96 V CB 0.424 32.205 31.823 -0.068 0.000 0.743 96 V HN 0.524 nan 8.190 nan 0.000 0.492 97 E N -0.211 120.057 120.200 0.114 0.000 2.400 97 E HA -0.088 3.275 4.350 -1.646 0.000 0.195 97 E C 1.566 178.236 176.600 0.117 0.000 1.012 97 E CA 0.665 57.125 56.400 0.100 0.000 0.875 97 E CB 0.004 29.756 29.700 0.087 0.000 0.859 97 E HN 0.421 nan 8.360 nan 0.000 0.498 98 D N -0.529 119.950 120.400 0.131 0.000 2.327 98 D HA -0.019 3.633 4.640 -1.646 0.000 0.205 98 D C 1.523 177.920 176.300 0.162 0.000 0.989 98 D CA 0.243 54.319 54.000 0.128 0.000 0.873 98 D CB 0.284 41.146 40.800 0.104 0.000 0.955 98 D HN 0.255 nan 8.370 nan 0.000 0.515 99 L N 0.585 121.918 121.223 0.183 0.000 2.162 99 L HA 0.126 3.478 4.340 -1.646 0.000 0.205 99 L C 1.873 178.921 176.870 0.297 0.000 1.086 99 L CA 1.410 56.377 54.840 0.212 0.000 0.778 99 L CB -0.292 41.860 42.059 0.155 0.000 0.928 99 L HN -0.203 nan 8.230 nan 0.000 0.446 100 R N -1.593 119.042 120.500 0.224 0.000 2.276 100 R HA -0.062 3.290 4.340 -1.646 0.000 0.203 100 R C 1.826 178.280 176.300 0.256 0.000 1.017 100 R CA 0.866 57.107 56.100 0.234 0.000 1.010 100 R CB -0.364 30.006 30.300 0.117 0.000 0.900 100 R HN 0.493 nan 8.270 nan 0.000 0.469 101 C N 0.234 119.660 119.300 0.211 0.000 2.634 101 C HA 0.201 3.674 4.460 -1.646 0.000 0.268 101 C C 1.556 176.658 174.990 0.186 0.000 1.322 101 C CA 0.431 59.550 59.018 0.168 0.000 1.737 101 C CB -0.172 27.642 27.740 0.124 0.000 1.976 101 C HN 0.409 nan 8.230 nan 0.000 0.547 102 K N -1.410 119.143 120.400 0.256 0.000 2.360 102 K HA 0.086 3.418 4.320 -1.646 0.000 0.196 102 K C 1.390 178.148 176.600 0.263 0.000 1.049 102 K CA 0.251 56.703 56.287 0.274 0.000 1.049 102 K CB -0.017 32.689 32.500 0.344 0.000 0.881 102 K HN 0.538 nan 8.250 nan 0.000 0.542 103 Y N 0.783 121.189 120.300 0.177 0.000 2.475 103 Y HA 0.146 3.706 4.550 -1.649 0.000 0.289 103 Y C 1.332 177.217 175.900 -0.025 0.000 1.121 103 Y CA 0.740 58.830 58.100 -0.017 0.000 1.257 103 Y CB 0.166 38.749 38.460 0.206 0.000 1.026 103 Y HN -0.105 nan 8.280 nan 0.000 0.555 104 I N -0.450 120.204 120.570 0.141 0.000 3.226 104 I HA -0.103 3.079 4.170 -1.646 0.000 0.277 104 I C 2.403 178.591 176.117 0.118 0.000 1.243 104 I CA 1.009 62.392 61.300 0.137 0.000 1.459 104 I CB -0.126 38.002 38.000 0.212 0.000 1.093 104 I HN 0.295 nan 8.210 nan 0.000 0.453 105 S N 1.206 116.939 115.700 0.056 0.000 2.458 105 S HA -0.052 3.430 4.470 -1.646 0.000 0.223 105 S C 1.967 176.574 174.600 0.012 0.000 1.019 105 S CA 0.427 58.663 58.200 0.060 0.000 0.937 105 S CB -0.081 63.158 63.200 0.064 0.000 0.788 105 S HN 0.475 nan 8.310 nan 0.000 0.511 106 L N -0.050 121.112 121.223 -0.102 0.000 2.270 106 L HA 0.351 3.704 4.340 -1.646 0.000 0.210 106 L C 1.861 178.655 176.870 -0.127 0.000 1.104 106 L CA 1.032 55.786 54.840 -0.143 0.000 0.804 106 L CB -0.326 41.556 42.059 -0.296 0.000 0.937 106 L HN 0.188 nan 8.230 nan 0.000 0.450 107 I N -0.444 119.997 120.570 -0.215 0.000 2.676 107 I HA -0.153 3.030 4.170 -1.646 0.000 0.259 107 I C 1.190 177.060 176.117 -0.413 0.000 1.194 107 I CA 1.434 62.560 61.300 -0.290 0.000 1.473 107 I CB -0.773 36.895 38.000 -0.553 0.000 1.096 107 I HN 0.399 nan 8.210 nan 0.000 0.443 108 Y N -0.748 119.503 120.300 -0.081 0.000 2.527 108 Y HA 0.118 3.685 4.550 -1.638 0.000 0.247 108 Y C 1.534 177.414 175.900 -0.033 0.000 1.138 108 Y CA 0.128 58.192 58.100 -0.059 0.000 1.228 108 Y CB 0.493 38.917 38.460 -0.060 0.000 1.252 108 Y HN -0.065 nan 8.280 nan 0.000 0.531 109 T N -1.152 113.459 114.554 0.095 0.000 3.087 109 T HA 0.157 3.520 4.350 -1.646 0.000 0.283 109 T C 0.589 175.311 174.700 0.037 0.000 0.956 109 T CA -0.001 62.137 62.100 0.063 0.000 0.894 109 T CB 0.078 68.982 68.868 0.061 0.000 1.160 109 T HN 0.297 nan 8.240 nan 0.000 0.532 110 N N -0.256 118.461 118.700 0.029 0.000 2.405 110 N HA -0.004 3.748 4.740 -1.646 0.000 0.221 110 N C 0.050 175.573 175.510 0.021 0.000 1.386 110 N CA 0.065 53.128 53.050 0.022 0.000 1.332 110 N CB 0.098 38.591 38.487 0.011 0.000 1.256 110 N HN 0.099 nan 8.380 nan 0.000 0.587 111 Y N 1.403 121.642 120.300 -0.102 0.000 2.639 111 Y HA -0.130 3.431 4.550 -1.647 0.000 0.289 111 Y C 1.348 177.203 175.900 -0.074 0.000 1.155 111 Y CA 1.703 59.729 58.100 -0.122 0.000 1.379 111 Y CB 0.315 38.672 38.460 -0.172 0.000 0.967 111 Y HN 0.245 nan 8.280 nan 0.000 0.569 112 E N -1.486 118.769 120.200 0.090 0.000 2.498 112 E HA 0.326 3.689 4.350 -1.646 0.000 0.203 112 E C 1.162 177.765 176.600 0.004 0.000 1.013 112 E CA 0.568 57.003 56.400 0.059 0.000 0.927 112 E CB 0.567 30.309 29.700 0.069 0.000 1.012 112 E HN 0.339 nan 8.360 nan 0.000 0.482 113 A N -0.859 121.953 122.820 -0.014 0.000 2.600 113 A HA 0.455 3.787 4.320 -1.646 0.000 0.252 113 A C 1.493 179.066 177.584 -0.020 0.000 1.200 113 A CA 0.346 52.377 52.037 -0.010 0.000 0.981 113 A CB 0.549 19.551 19.000 0.004 0.000 1.207 113 A HN 0.197 nan 8.150 nan 0.000 0.577 114 G N -0.827 107.941 108.800 -0.053 0.000 2.945 114 G HA2 0.109 3.081 3.960 -1.646 0.000 0.225 114 G HA3 0.109 3.081 3.960 -1.646 0.000 0.225 114 G C 1.043 175.903 174.900 -0.067 0.000 1.046 114 G CA 0.227 45.306 45.100 -0.036 0.000 0.842 114 G HN 0.226 nan 8.290 nan 0.000 0.543 115 K N 0.687 120.968 120.400 -0.198 0.000 2.555 115 K HA 0.004 3.336 4.320 -1.646 0.000 0.193 115 K C 0.924 177.470 176.600 -0.089 0.000 1.032 115 K CA 0.801 56.936 56.287 -0.254 0.000 1.004 115 K CB 0.139 32.298 32.500 -0.568 0.000 0.804 115 K HN 0.355 nan 8.250 nan 0.000 0.496 116 D N -0.728 119.649 120.400 -0.037 0.000 2.433 116 D HA -0.004 3.648 4.640 -1.646 0.000 0.211 116 D C 0.740 177.051 176.300 0.017 0.000 1.114 116 D CA 0.270 54.267 54.000 -0.005 0.000 0.837 116 D CB 0.654 41.449 40.800 -0.008 0.000 0.984 116 D HN -0.003 nan 8.370 nan 0.000 0.505 117 D N -0.997 119.425 120.400 0.036 0.000 2.473 117 D HA -0.030 3.623 4.640 -1.646 0.000 0.242 117 D C 0.763 177.098 176.300 0.058 0.000 1.106 117 D CA 0.043 54.066 54.000 0.039 0.000 0.854 117 D CB 0.085 40.906 40.800 0.035 0.000 1.192 117 D HN 0.228 nan 8.370 nan 0.000 0.503 118 Y N 1.310 121.600 120.300 -0.017 0.000 2.561 118 Y HA 0.014 3.577 4.550 -1.646 0.000 0.291 118 Y C 1.641 177.558 175.900 0.028 0.000 1.141 118 Y CA 0.834 58.939 58.100 0.007 0.000 1.303 118 Y CB 0.258 38.717 38.460 -0.002 0.000 1.015 118 Y HN -0.251 nan 8.280 nan 0.000 0.547 119 V N -0.068 119.910 119.914 0.106 0.000 3.590 119 V HA 0.001 3.133 4.120 -1.646 0.000 0.265 119 V C 1.725 177.829 176.094 0.016 0.000 1.239 119 V CA 0.842 63.192 62.300 0.083 0.000 1.117 119 V CB 0.047 31.939 31.823 0.115 0.000 0.818 119 V HN 0.090 nan 8.190 nan 0.000 0.451 120 K N 0.151 120.547 120.400 -0.007 0.000 2.353 120 K HA 0.342 3.674 4.320 -1.646 0.000 0.195 120 K C 1.481 178.059 176.600 -0.036 0.000 1.031 120 K CA 0.766 57.048 56.287 -0.007 0.000 1.079 120 K CB 0.798 33.298 32.500 0.001 0.000 0.857 120 K HN 0.383 nan 8.250 nan 0.000 0.535 121 A N 0.280 123.044 122.820 -0.093 0.000 2.348 121 A HA 0.186 3.518 4.320 -1.646 0.000 0.224 121 A C 1.757 179.231 177.584 -0.185 0.000 1.227 121 A CA -0.103 51.857 52.037 -0.128 0.000 0.885 121 A CB 0.007 18.913 19.000 -0.157 0.000 0.933 121 A HN 0.119 nan 8.150 nan 0.000 0.506 122 L N -0.092 121.022 121.223 -0.182 0.000 2.049 122 L HA -0.027 3.325 4.340 -1.646 0.000 0.203 122 L C -0.652 176.186 176.870 -0.054 0.000 1.074 122 L CA 1.310 56.040 54.840 -0.184 0.000 0.749 122 L CB -1.054 40.933 42.059 -0.119 0.000 0.907 122 L HN 0.177 nan 8.230 nan 0.000 0.439 123 P HA -0.217 nan 4.420 nan 0.000 0.219 123 P C 1.353 178.785 177.300 0.221 0.000 1.158 123 P CA 2.078 65.351 63.100 0.289 0.000 0.895 123 P CB -0.268 31.546 31.700 0.189 0.000 0.792 124 G N -1.122 107.719 108.800 0.070 0.000 2.534 124 G HA2 -0.203 2.769 3.960 -1.646 0.000 0.217 124 G HA3 -0.203 2.769 3.960 -1.646 0.000 0.217 124 G C 1.470 176.346 174.900 -0.040 0.000 1.128 124 G CA 0.376 45.489 45.100 0.022 0.000 0.784 124 G HN 0.240 nan 8.290 nan 0.000 0.542 125 Q N -0.315 119.438 119.800 -0.079 0.000 2.331 125 Q HA 0.135 3.487 4.340 -1.646 0.000 0.203 125 Q C 2.247 178.213 176.000 -0.057 0.000 0.944 125 Q CA 0.575 56.325 55.803 -0.088 0.000 0.892 125 Q CB 0.112 28.774 28.738 -0.127 0.000 0.983 125 Q HN 0.571 nan 8.270 nan 0.000 0.482 126 L N -1.038 120.078 121.223 -0.179 0.000 2.590 126 L HA 0.198 3.551 4.340 -1.646 0.000 0.227 126 L C 2.046 178.719 176.870 -0.327 0.000 1.099 126 L CA 0.262 54.963 54.840 -0.233 0.000 0.872 126 L CB -0.195 41.456 42.059 -0.679 0.000 1.088 126 L HN -0.100 nan 8.230 nan 0.000 0.479 127 K N 0.947 121.217 120.400 -0.217 0.000 2.044 127 K HA -0.144 3.189 4.320 -1.646 0.000 0.210 127 K C -0.456 176.087 176.600 -0.094 0.000 1.049 127 K CA 1.790 58.083 56.287 0.011 0.000 0.927 127 K CB -0.886 31.683 32.500 0.115 0.000 0.713 127 K HN 0.259 nan 8.250 nan 0.000 0.443 128 P HA -0.195 nan 4.420 nan 0.000 0.214 128 P C 1.060 178.136 177.300 -0.373 0.000 1.163 128 P CA 1.600 64.480 63.100 -0.368 0.000 0.889 128 P CB -0.192 31.140 31.700 -0.613 0.000 0.790 129 F N 0.377 120.236 119.950 -0.151 0.000 2.269 129 F HA -0.103 3.436 4.527 -1.647 0.000 0.301 129 F C 2.518 178.210 175.800 -0.180 0.000 1.082 129 F CA 1.371 59.264 58.000 -0.178 0.000 1.360 129 F CB -1.177 37.699 39.000 -0.206 0.000 1.041 129 F HN 0.054 nan 8.300 nan 0.000 0.512 130 E N -0.473 119.727 120.200 0.001 0.000 2.318 130 E HA -0.065 3.297 4.350 -1.646 0.000 0.193 130 E C 1.896 178.499 176.600 0.005 0.000 0.998 130 E CA 1.119 57.533 56.400 0.024 0.000 0.859 130 E CB -0.267 29.532 29.700 0.165 0.000 0.812 130 E HN 0.129 nan 8.360 nan 0.000 0.492 131 T N 0.348 114.886 114.554 -0.026 0.000 2.985 131 T HA 0.066 3.429 4.350 -1.646 0.000 0.266 131 T C 1.415 176.082 174.700 -0.056 0.000 1.076 131 T CA 0.749 62.827 62.100 -0.037 0.000 1.135 131 T CB -0.027 68.807 68.868 -0.056 0.000 0.890 131 T HN 0.155 nan 8.240 nan 0.000 0.480 132 L N 0.132 121.309 121.223 -0.077 0.000 2.395 132 L HA 0.176 3.529 4.340 -1.646 0.000 0.218 132 L C 2.122 178.948 176.870 -0.073 0.000 1.130 132 L CA 0.605 55.400 54.840 -0.075 0.000 0.826 132 L CB -0.336 41.673 42.059 -0.083 0.000 0.941 132 L HN 0.218 nan 8.230 nan 0.000 0.451 133 L N -0.719 120.452 121.223 -0.086 0.000 2.202 133 L HA -0.067 3.285 4.340 -1.646 0.000 0.205 133 L C 2.755 179.589 176.870 -0.061 0.000 1.083 133 L CA 1.051 55.829 54.840 -0.103 0.000 0.790 133 L CB -0.138 41.827 42.059 -0.156 0.000 0.942 133 L HN 0.328 nan 8.230 nan 0.000 0.452 134 S N -1.285 114.390 115.700 -0.042 0.000 2.481 134 S HA -0.178 3.304 4.470 -1.646 0.000 0.231 134 S C 1.631 176.215 174.600 -0.026 0.000 0.996 134 S CA 0.625 58.809 58.200 -0.026 0.000 0.942 134 S CB -0.121 63.072 63.200 -0.013 0.000 0.768 134 S HN 0.449 nan 8.310 nan 0.000 0.520 135 Q N 0.903 120.684 119.800 -0.032 0.000 2.280 135 Q HA 0.334 3.686 4.340 -1.646 0.000 0.202 135 Q C -0.314 175.670 176.000 -0.026 0.000 0.903 135 Q CA -0.196 55.590 55.803 -0.029 0.000 0.948 135 Q CB 0.158 28.875 28.738 -0.035 0.000 1.058 135 Q HN 0.781 nan 8.270 nan 0.000 0.493 136 N N -1.124 117.560 118.700 -0.027 0.000 2.406 136 N HA 0.017 3.769 4.740 -1.646 0.000 0.283 136 N C -0.586 174.914 175.510 -0.016 0.000 1.074 136 N CA -0.247 52.792 53.050 -0.017 0.000 0.916 136 N CB 0.932 39.409 38.487 -0.017 0.000 1.639 136 N HN -0.230 nan 8.380 nan 0.000 0.485 137 Q N 1.970 121.767 119.800 -0.005 0.000 2.222 137 Q HA -0.253 3.099 4.340 -1.646 0.000 0.207 137 Q C 0.933 176.924 176.000 -0.016 0.000 0.743 137 Q CA 2.222 58.022 55.803 -0.005 0.000 1.425 137 Q CB -1.640 27.099 28.738 0.001 0.000 1.853 137 Q HN 1.338 nan 8.270 nan 0.000 0.628 138 G N -2.082 106.707 108.800 -0.019 0.000 2.175 138 G HA2 -0.134 2.838 3.960 -1.646 0.000 0.244 138 G HA3 -0.134 2.838 3.960 -1.646 0.000 0.244 138 G C 0.892 175.775 174.900 -0.028 0.000 0.982 138 G CA 0.875 45.963 45.100 -0.020 0.000 0.641 138 G HN 1.561 nan 8.290 nan 0.000 0.527 139 G N -0.719 108.058 108.800 -0.039 0.000 2.157 139 G HA2 -0.205 2.767 3.960 -1.646 0.000 0.248 139 G HA3 -0.205 2.767 3.960 -1.646 0.000 0.248 139 G C 0.956 175.824 174.900 -0.053 0.000 0.979 139 G CA 1.194 46.260 45.100 -0.056 0.000 0.650 139 G HN 1.046 nan 8.290 nan 0.000 0.529 140 K N 0.800 121.167 120.400 -0.055 0.000 2.444 140 K HA 0.173 3.506 4.320 -1.646 0.000 0.193 140 K C 1.733 178.249 176.600 -0.140 0.000 1.024 140 K CA 1.277 57.522 56.287 -0.070 0.000 1.077 140 K CB -0.212 32.256 32.500 -0.053 0.000 0.833 140 K HN 0.777 nan 8.250 nan 0.000 0.517 141 T N -2.343 112.113 114.554 -0.163 0.000 2.766 141 T HA 0.505 3.867 4.350 -1.646 0.000 0.245 141 T C 0.506 174.957 174.700 -0.416 0.000 1.045 141 T CA -0.709 61.184 62.100 -0.345 0.000 1.038 141 T CB -0.038 68.769 68.868 -0.101 0.000 2.089 141 T HN -0.123 nan 8.240 nan 0.000 0.546 142 F N -0.037 119.935 119.950 0.036 0.000 2.348 142 F HA 0.510 4.050 4.527 -1.646 0.000 0.308 142 F C 1.716 177.486 175.800 -0.050 0.000 1.175 142 F CA -1.189 56.845 58.000 0.056 0.000 1.080 142 F CB 0.094 39.092 39.000 -0.003 0.000 1.341 142 F HN 0.305 nan 8.300 nan 0.000 0.518 143 I N 0.410 121.032 120.570 0.088 0.000 2.493 143 I HA 0.001 3.183 4.170 -1.646 0.000 0.254 143 I C 0.131 176.230 176.117 -0.030 0.000 1.160 143 I CA 1.196 62.438 61.300 -0.095 0.000 1.445 143 I CB -0.206 37.720 38.000 -0.123 0.000 1.086 143 I HN 0.103 nan 8.210 nan 0.000 0.433 144 V N 0.154 120.080 119.914 0.019 0.000 3.007 144 V HA 0.728 3.860 4.120 -1.646 0.000 0.311 144 V C 0.496 176.612 176.094 0.037 0.000 1.120 144 V CA -0.534 61.764 62.300 -0.003 0.000 0.980 144 V CB 0.921 32.709 31.823 -0.057 0.000 1.033 144 V HN 0.529 nan 8.190 nan 0.000 0.429 145 G N 3.338 112.155 108.800 0.027 0.000 2.649 145 G HA2 -0.265 2.707 3.960 -1.646 0.000 0.281 145 G HA3 -0.265 2.707 3.960 -1.646 0.000 0.281 145 G C 0.158 175.130 174.900 0.119 0.000 1.325 145 G CA 0.828 45.953 45.100 0.041 0.000 0.916 145 G HN 1.303 nan 8.290 nan 0.000 0.562 146 D N -0.760 119.709 120.400 0.116 0.000 2.369 146 D HA 0.260 3.912 4.640 -1.646 0.000 0.211 146 D C 0.958 177.403 176.300 0.243 0.000 1.077 146 D CA 0.585 54.722 54.000 0.228 0.000 0.842 146 D CB 0.262 41.142 40.800 0.134 0.000 0.947 146 D HN 0.704 nan 8.370 nan 0.000 0.509 147 Q N -0.077 119.664 119.800 -0.097 0.000 2.359 147 Q HA 0.466 3.819 4.340 -1.646 0.000 0.275 147 Q C -0.585 174.728 176.000 -1.145 0.000 1.082 147 Q CA -1.176 54.280 55.803 -0.580 0.000 0.849 147 Q CB 2.703 31.273 28.738 -0.279 0.000 1.377 147 Q HN 0.157 nan 8.270 nan 0.000 0.452 148 I N 0.870 120.579 120.570 -1.434 0.000 3.004 148 I HA 0.169 3.352 4.170 -1.646 0.000 0.287 148 I C -0.207 175.651 176.117 -0.432 0.000 1.144 148 I CA 0.608 61.293 61.300 -1.025 0.000 1.353 148 I CB 0.686 38.278 38.000 -0.680 0.000 1.417 148 I HN 0.828 nan 8.210 nan 0.000 0.602 149 S N 3.348 118.860 115.700 -0.314 0.000 2.643 149 S HA 0.282 3.764 4.470 -1.646 0.000 0.270 149 S C 0.225 174.767 174.600 -0.097 0.000 1.166 149 S CA -0.632 57.434 58.200 -0.223 0.000 0.815 149 S CB 0.797 63.760 63.200 -0.395 0.000 1.139 149 S HN 0.608 nan 8.310 nan 0.000 0.472 150 F N 0.045 119.996 119.950 0.002 0.000 2.502 150 F HA 0.470 4.014 4.527 -1.639 0.000 0.298 150 F C 2.030 177.829 175.800 -0.002 0.000 1.111 150 F CA 0.396 58.440 58.000 0.073 0.000 1.445 150 F CB -0.843 38.106 39.000 -0.085 0.000 1.081 150 F HN 0.668 nan 8.300 nan 0.000 0.558 151 A N 0.247 122.655 122.820 -0.686 0.000 2.014 151 A HA -0.099 3.233 4.320 -1.646 0.000 0.218 151 A C 1.967 179.457 177.584 -0.157 0.000 1.163 151 A CA 1.479 53.267 52.037 -0.415 0.000 0.652 151 A CB -0.761 17.921 19.000 -0.530 0.000 0.808 151 A HN 0.389 nan 8.150 nan 0.000 0.449 152 D N -1.743 118.556 120.400 -0.169 0.000 2.249 152 D HA -0.036 3.617 4.640 -1.646 0.000 0.205 152 D C 0.972 177.181 176.300 -0.151 0.000 0.962 152 D CA 0.917 54.856 54.000 -0.102 0.000 0.860 152 D CB -0.021 40.682 40.800 -0.161 0.000 0.955 152 D HN 0.577 nan 8.370 nan 0.000 0.505 153 Y N 0.357 120.655 120.300 -0.004 0.000 2.523 153 Y HA 0.097 3.660 4.550 -1.645 0.000 0.279 153 Y C 2.053 177.947 175.900 -0.011 0.000 1.139 153 Y CA 0.434 58.527 58.100 -0.011 0.000 1.296 153 Y CB -0.090 38.353 38.460 -0.028 0.000 1.045 153 Y HN -0.008 nan 8.280 nan 0.000 0.538 154 N N -0.382 118.387 118.700 0.115 0.000 2.415 154 N HA -0.060 3.692 4.740 -1.646 0.000 0.174 154 N C 1.651 177.153 175.510 -0.014 0.000 1.048 154 N CA 0.213 53.297 53.050 0.057 0.000 0.895 154 N CB 0.130 38.663 38.487 0.077 0.000 1.036 154 N HN 0.273 nan 8.380 nan 0.000 0.449 155 L N 1.172 122.374 121.223 -0.034 0.000 2.341 155 L HA 0.137 3.489 4.340 -1.646 0.000 0.214 155 L C 1.844 178.693 176.870 -0.036 0.000 1.115 155 L CA 0.823 55.591 54.840 -0.119 0.000 0.820 155 L CB -0.307 41.663 42.059 -0.148 0.000 0.944 155 L HN 0.163 nan 8.230 nan 0.000 0.452 156 L N -0.771 120.461 121.223 0.015 0.000 2.131 156 L HA -0.089 3.264 4.340 -1.646 0.000 0.206 156 L C 2.087 178.947 176.870 -0.017 0.000 1.087 156 L CA 1.934 56.761 54.840 -0.022 0.000 0.767 156 L CB -0.789 41.199 42.059 -0.118 0.000 0.917 156 L HN 0.424 nan 8.230 nan 0.000 0.441 157 D N -0.544 119.857 120.400 0.002 0.000 2.269 157 D HA -0.165 3.487 4.640 -1.646 0.000 0.208 157 D C 2.011 178.282 176.300 -0.048 0.000 0.963 157 D CA 0.859 54.865 54.000 0.010 0.000 0.864 157 D CB 0.323 41.147 40.800 0.040 0.000 0.936 157 D HN 0.420 nan 8.370 nan 0.000 0.505 158 L N 0.414 121.597 121.223 -0.066 0.000 2.313 158 L HA 0.086 3.439 4.340 -1.646 0.000 0.214 158 L C 1.903 178.775 176.870 0.005 0.000 1.119 158 L CA 0.905 55.697 54.840 -0.082 0.000 0.809 158 L CB -0.115 41.870 42.059 -0.123 0.000 0.933 158 L HN 0.014 nan 8.230 nan 0.000 0.449 159 L N -1.631 119.581 121.223 -0.019 0.000 2.554 159 L HA 0.038 3.390 4.340 -1.646 0.000 0.225 159 L C 1.568 178.456 176.870 0.031 0.000 1.104 159 L CA -0.272 54.580 54.840 0.020 0.000 0.866 159 L CB 0.009 42.075 42.059 0.011 0.000 1.047 159 L HN 0.201 nan 8.230 nan 0.000 0.468 160 L N -0.097 121.128 121.223 0.003 0.000 2.375 160 L HA 0.016 3.368 4.340 -1.646 0.000 0.215 160 L C 2.139 179.009 176.870 0.001 0.000 1.108 160 L CA 1.409 56.259 54.840 0.016 0.000 0.830 160 L CB -0.303 41.776 42.059 0.033 0.000 0.959 160 L HN 0.238 nan 8.230 nan 0.000 0.457 161 I N -4.814 115.706 120.570 -0.083 0.000 3.228 161 I HA -0.029 3.153 4.170 -1.646 0.000 0.279 161 I C 1.856 177.852 176.117 -0.203 0.000 1.221 161 I CA 0.689 61.879 61.300 -0.184 0.000 1.458 161 I CB -0.484 37.244 38.000 -0.453 0.000 1.105 161 I HN 0.132 nan 8.210 nan 0.000 0.445 162 H N 0.978 120.040 119.070 -0.013 0.000 2.551 162 H HA 0.129 3.697 4.556 -1.647 0.000 0.266 162 H C 1.693 177.080 175.328 0.099 0.000 0.964 162 H CA 0.497 56.602 56.048 0.094 0.000 1.180 162 H CB 0.350 30.163 29.762 0.085 0.000 1.408 162 H HN 0.373 nan 8.280 nan 0.000 0.563 163 E N 0.258 120.540 120.200 0.137 0.000 2.482 163 E HA -0.046 3.316 4.350 -1.646 0.000 0.196 163 E C 0.751 177.408 176.600 0.095 0.000 1.047 163 E CA 0.299 56.765 56.400 0.111 0.000 0.869 163 E CB 0.433 30.180 29.700 0.079 0.000 0.836 163 E HN 0.270 nan 8.360 nan 0.000 0.520 164 V N 0.170 120.139 119.914 0.091 0.000 3.635 164 V HA -0.006 3.126 4.120 -1.646 0.000 0.266 164 V C 1.572 177.736 176.094 0.117 0.000 1.316 164 V CA 0.346 62.698 62.300 0.087 0.000 1.060 164 V CB 0.579 32.442 31.823 0.068 0.000 0.820 164 V HN 0.228 nan 8.190 nan 0.000 0.447 165 L N 0.184 121.499 121.223 0.154 0.000 2.470 165 L HA 0.650 4.003 4.340 -1.646 0.000 0.219 165 L C 1.128 178.096 176.870 0.163 0.000 1.071 165 L CA 1.204 56.149 54.840 0.176 0.000 0.850 165 L CB 0.339 42.532 42.059 0.223 0.000 1.040 165 L HN 0.103 nan 8.230 nan 0.000 0.475 166 A N 0.336 123.263 122.820 0.178 0.000 3.453 166 A HA 0.563 3.896 4.320 -1.646 0.000 0.262 166 A C -2.658 175.007 177.584 0.135 0.000 1.026 166 A CA -0.932 51.199 52.037 0.155 0.000 0.938 166 A CB -0.505 18.609 19.000 0.189 0.000 1.246 166 A HN 0.084 nan 8.150 nan 0.000 0.546 167 P HA 0.256 nan 4.420 nan 0.000 0.261 167 P C 1.079 178.432 177.300 0.087 0.000 1.173 167 P CA 2.362 65.517 63.100 0.092 0.000 0.760 167 P CB 0.592 32.335 31.700 0.072 0.000 0.783 168 G N 2.209 111.063 108.800 0.090 0.000 2.165 168 G HA2 -0.277 2.696 3.960 -1.646 0.000 0.226 168 G HA3 -0.277 2.696 3.960 -1.646 0.000 0.226 168 G C 0.694 175.660 174.900 0.109 0.000 1.035 168 G CA 0.014 45.165 45.100 0.084 0.000 0.744 168 G HN 0.698 nan 8.290 nan 0.000 0.501 169 C N -1.529 117.858 119.300 0.145 0.000 2.673 169 C HA 0.639 4.112 4.460 -1.646 0.000 0.264 169 C C 2.114 177.291 174.990 0.312 0.000 1.304 169 C CA 0.573 59.708 59.018 0.196 0.000 1.727 169 C CB -0.792 27.055 27.740 0.180 0.000 1.932 169 C HN 0.387 nan 8.230 nan 0.000 0.563 170 L N 0.873 122.250 121.223 0.256 0.000 2.640 170 L HA 0.208 3.561 4.340 -1.646 0.000 0.230 170 L C 1.310 178.319 176.870 0.232 0.000 1.123 170 L CA 0.275 55.319 54.840 0.339 0.000 0.900 170 L CB -0.360 41.821 42.059 0.202 0.000 1.146 170 L HN 0.116 nan 8.230 nan 0.000 0.484 171 D N 1.127 121.603 120.400 0.126 0.000 2.378 171 D HA -0.058 3.594 4.640 -1.646 0.000 0.222 171 D C 1.733 178.005 176.300 -0.046 0.000 0.980 171 D CA 0.880 54.904 54.000 0.039 0.000 0.907 171 D CB 0.441 41.256 40.800 0.024 0.000 0.899 171 D HN 0.328 nan 8.370 nan 0.000 0.527 172 A N -0.726 121.995 122.820 -0.165 0.000 2.431 172 A HA 0.195 3.527 4.320 -1.646 0.000 0.239 172 A C 0.091 177.337 177.584 -0.563 0.000 1.230 172 A CA -0.349 51.450 52.037 -0.397 0.000 0.928 172 A CB 0.146 18.809 19.000 -0.561 0.000 1.006 172 A HN 0.017 nan 8.150 nan 0.000 0.520 173 F N 0.906 120.862 119.950 0.011 0.000 2.371 173 F HA 0.321 3.861 4.527 -1.645 0.000 0.343 173 F C -1.612 174.197 175.800 0.015 0.000 1.150 173 F CA -2.487 55.520 58.000 0.012 0.000 1.220 173 F CB 0.851 39.864 39.000 0.021 0.000 1.475 173 F HN 0.033 nan 8.300 nan 0.000 0.521 174 P HA -0.268 nan 4.420 nan 0.000 0.212 174 P C 1.720 179.073 177.300 0.087 0.000 1.174 174 P CA 1.863 65.006 63.100 0.070 0.000 0.934 174 P CB 0.237 31.954 31.700 0.029 0.000 0.791 175 L N -1.764 119.506 121.223 0.079 0.000 2.261 175 L HA -0.116 3.236 4.340 -1.646 0.000 0.216 175 L C 2.758 179.682 176.870 0.089 0.000 1.114 175 L CA 1.106 55.982 54.840 0.060 0.000 0.777 175 L CB -1.036 41.036 42.059 0.022 0.000 0.910 175 L HN -0.071 nan 8.230 nan 0.000 0.440 176 L N -1.425 119.872 121.223 0.123 0.000 2.509 176 L HA 0.001 3.354 4.340 -1.646 0.000 0.222 176 L C 2.141 179.116 176.870 0.176 0.000 1.123 176 L CA 0.479 55.403 54.840 0.140 0.000 0.856 176 L CB -0.003 42.119 42.059 0.105 0.000 0.985 176 L HN 0.207 nan 8.230 nan 0.000 0.456 177 S N -0.558 115.230 115.700 0.147 0.000 2.486 177 S HA 0.126 3.609 4.470 -1.646 0.000 0.220 177 S C 1.827 176.475 174.600 0.080 0.000 1.011 177 S CA 0.672 58.939 58.200 0.111 0.000 0.921 177 S CB 0.511 63.769 63.200 0.097 0.000 0.785 177 S HN 0.420 nan 8.310 nan 0.000 0.517 178 A N -0.474 122.397 122.820 0.086 0.000 2.195 178 A HA 0.224 3.556 4.320 -1.646 0.000 0.210 178 A C 1.538 179.162 177.584 0.068 0.000 1.165 178 A CA 0.229 52.298 52.037 0.054 0.000 0.806 178 A CB -0.392 18.633 19.000 0.040 0.000 0.847 178 A HN 0.600 nan 8.150 nan 0.000 0.482 179 Y N 0.338 120.614 120.300 -0.039 0.000 2.503 179 Y HA 0.081 3.643 4.550 -1.647 0.000 0.278 179 Y C 1.606 177.470 175.900 -0.060 0.000 1.111 179 Y CA 1.220 59.280 58.100 -0.066 0.000 1.270 179 Y CB 0.391 38.813 38.460 -0.064 0.000 1.063 179 Y HN 0.111 nan 8.280 nan 0.000 0.548 180 V N -2.093 117.772 119.914 -0.082 0.000 3.623 180 V HA 0.348 3.480 4.120 -1.646 0.000 0.271 180 V C 1.706 177.717 176.094 -0.138 0.000 1.248 180 V CA 1.187 63.389 62.300 -0.163 0.000 1.156 180 V CB -0.377 31.437 31.823 -0.016 0.000 0.870 180 V HN 0.406 nan 8.190 nan 0.000 0.453 181 G N 0.162 108.897 108.800 -0.107 0.000 2.748 181 G HA2 0.054 3.026 3.960 -1.646 0.000 0.204 181 G HA3 0.054 3.026 3.960 -1.646 0.000 0.204 181 G C 1.560 176.400 174.900 -0.100 0.000 1.095 181 G CA 0.292 45.345 45.100 -0.079 0.000 0.775 181 G HN 0.388 nan 8.290 nan 0.000 0.531 182 R N -0.513 119.908 120.500 -0.132 0.000 2.193 182 R HA 0.214 3.567 4.340 -1.646 0.000 0.213 182 R C 1.694 177.888 176.300 -0.176 0.000 1.055 182 R CA 0.461 56.480 56.100 -0.135 0.000 0.995 182 R CB -0.047 30.174 30.300 -0.131 0.000 0.893 182 R HN 0.279 nan 8.270 nan 0.000 0.459 183 L N -0.353 120.712 121.223 -0.263 0.000 2.513 183 L HA 0.209 3.561 4.340 -1.646 0.000 0.222 183 L C 1.280 178.060 176.870 -0.151 0.000 1.096 183 L CA 1.182 55.866 54.840 -0.260 0.000 0.857 183 L CB 0.640 42.410 42.059 -0.483 0.000 1.026 183 L HN -0.022 nan 8.230 nan 0.000 0.469 184 S N -1.110 114.510 115.700 -0.133 0.000 2.517 184 S HA 0.228 3.711 4.470 -1.646 0.000 0.214 184 S C 1.801 176.366 174.600 -0.058 0.000 0.991 184 S CA 0.545 58.693 58.200 -0.087 0.000 0.906 184 S CB 0.338 63.486 63.200 -0.088 0.000 0.789 184 S HN 0.423 nan 8.310 nan 0.000 0.513 185 A N 1.240 124.025 122.820 -0.059 0.000 2.147 185 A HA 0.247 3.579 4.320 -1.646 0.000 0.211 185 A C 1.060 178.633 177.584 -0.018 0.000 1.160 185 A CA -0.059 51.956 52.037 -0.037 0.000 0.781 185 A CB -0.099 18.877 19.000 -0.041 0.000 0.842 185 A HN 0.288 nan 8.150 nan 0.000 0.475 186 R N 0.729 121.220 120.500 -0.016 0.000 2.473 186 R HA 0.062 3.415 4.340 -1.646 0.000 0.315 186 R C -1.668 174.651 176.300 0.033 0.000 0.972 186 R CA -1.116 54.994 56.100 0.016 0.000 1.047 186 R CB 0.280 30.601 30.300 0.035 0.000 0.932 186 R HN 0.145 nan 8.270 nan 0.000 0.411 187 P HA -0.302 nan 4.420 nan 0.000 0.221 187 P C 0.068 177.399 177.300 0.052 0.000 1.107 187 P CA 2.029 65.151 63.100 0.038 0.000 0.986 187 P CB 0.188 31.910 31.700 0.038 0.000 0.774 188 K N -1.992 118.447 120.400 0.066 0.000 2.487 188 K HA 0.057 3.389 4.320 -1.646 0.000 0.192 188 K C 1.580 178.249 176.600 0.115 0.000 1.027 188 K CA 0.364 56.700 56.287 0.083 0.000 1.054 188 K CB -0.341 32.204 32.500 0.074 0.000 0.824 188 K HN 0.068 nan 8.250 nan 0.000 0.510 189 L N 0.624 121.910 121.223 0.106 0.000 2.515 189 L HA 0.145 3.498 4.340 -1.646 0.000 0.223 189 L C 1.647 178.563 176.870 0.076 0.000 1.079 189 L CA 1.229 56.148 54.840 0.131 0.000 0.857 189 L CB 0.147 42.277 42.059 0.118 0.000 1.050 189 L HN 0.000 nan 8.230 nan 0.000 0.476 190 K N -0.437 119.986 120.400 0.040 0.000 2.400 190 K HA 0.225 3.558 4.320 -1.646 0.000 0.194 190 K C 1.522 178.124 176.600 0.003 0.000 1.033 190 K CA 1.229 57.514 56.287 -0.004 0.000 1.021 190 K CB 0.056 32.552 32.500 -0.006 0.000 0.808 190 K HN 0.114 nan 8.250 nan 0.000 0.505 191 A N -0.308 122.543 122.820 0.051 0.000 2.044 191 A HA 0.159 3.492 4.320 -1.646 0.000 0.213 191 A C 1.698 179.341 177.584 0.097 0.000 1.169 191 A CA 0.296 52.369 52.037 0.060 0.000 0.724 191 A CB -0.532 18.512 19.000 0.073 0.000 0.840 191 A HN 0.454 nan 8.150 nan 0.000 0.463 192 F N -0.154 119.783 119.950 -0.023 0.000 2.530 192 F HA 0.270 3.808 4.527 -1.647 0.000 0.292 192 F C 1.370 177.115 175.800 -0.092 0.000 1.109 192 F CA 0.543 58.538 58.000 -0.008 0.000 1.450 192 F CB 0.057 39.084 39.000 0.045 0.000 1.114 192 F HN 0.049 nan 8.300 nan 0.000 0.560 193 L N 0.182 121.172 121.223 -0.387 0.000 2.478 193 L HA 0.099 3.451 4.340 -1.646 0.000 0.223 193 L C 1.971 178.573 176.870 -0.446 0.000 1.140 193 L CA 0.953 55.329 54.840 -0.775 0.000 0.842 193 L CB -0.638 41.093 42.059 -0.547 0.000 0.953 193 L HN 0.329 nan 8.230 nan 0.000 0.452 194 A N -0.973 121.714 122.820 -0.221 0.000 2.390 194 A HA 0.111 3.444 4.320 -1.646 0.000 0.232 194 A C 1.145 178.692 177.584 -0.062 0.000 1.233 194 A CA 0.067 52.047 52.037 -0.096 0.000 0.907 194 A CB 0.091 19.057 19.000 -0.056 0.000 0.967 194 A HN 0.322 nan 8.150 nan 0.000 0.512 195 S N 0.180 115.819 115.700 -0.100 0.000 2.593 195 S HA 0.326 3.809 4.470 -1.646 0.000 0.269 195 S C -1.456 173.130 174.600 -0.022 0.000 1.334 195 S CA -0.631 57.542 58.200 -0.045 0.000 1.015 195 S CB 0.954 64.142 63.200 -0.021 0.000 0.912 195 S HN 0.058 nan 8.310 nan 0.000 0.541 196 P HA -0.102 nan 4.420 nan 0.000 0.216 196 P C 1.009 178.318 177.300 0.016 0.000 1.153 196 P CA 1.480 64.586 63.100 0.010 0.000 0.848 196 P CB -0.227 31.480 31.700 0.011 0.000 0.787 197 E N -2.265 117.957 120.200 0.037 0.000 2.472 197 E HA -0.196 3.166 4.350 -1.646 0.000 0.200 197 E C 1.566 178.198 176.600 0.053 0.000 1.046 197 E CA 0.696 57.137 56.400 0.068 0.000 0.871 197 E CB -0.734 29.046 29.700 0.133 0.000 0.806 197 E HN 0.351 nan 8.360 nan 0.000 0.533 198 Y N 0.253 120.457 120.300 -0.159 0.000 2.506 198 Y HA 0.141 3.703 4.550 -1.647 0.000 0.287 198 Y C 2.024 177.844 175.900 -0.133 0.000 1.147 198 Y CA 0.292 58.251 58.100 -0.234 0.000 1.241 198 Y CB 0.166 38.252 38.460 -0.624 0.000 1.279 198 Y HN -0.116 nan 8.280 nan 0.000 0.527 199 V N 1.565 121.508 119.914 0.048 0.000 2.667 199 V HA -0.191 2.941 4.120 -1.646 0.000 0.252 199 V C 0.885 176.949 176.094 -0.050 0.000 1.065 199 V CA 1.890 64.203 62.300 0.021 0.000 1.083 199 V CB -0.533 31.330 31.823 0.066 0.000 0.692 199 V HN 0.442 nan 8.190 nan 0.000 0.468 200 N N -0.349 118.324 118.700 -0.046 0.000 2.336 200 N HA 0.142 3.894 4.740 -1.646 0.000 0.189 200 N C -0.047 175.434 175.510 -0.048 0.000 1.113 200 N CA 0.079 53.107 53.050 -0.035 0.000 0.858 200 N CB 0.227 38.706 38.487 -0.013 0.000 0.970 200 N HN 0.271 nan 8.380 nan 0.000 0.471 201 L N 1.895 123.062 121.223 -0.095 0.000 2.325 201 L HA 0.458 3.810 4.340 -1.646 0.000 0.279 201 L C -2.164 174.642 176.870 -0.107 0.000 1.054 201 L CA -2.207 52.581 54.840 -0.087 0.000 0.804 201 L CB 0.976 42.967 42.059 -0.113 0.000 1.200 201 L HN -0.057 nan 8.230 nan 0.000 0.436 202 P HA 0.252 nan 4.420 nan 0.000 0.279 202 P C 1.048 178.325 177.300 -0.038 0.000 1.239 202 P CA -0.215 62.857 63.100 -0.046 0.000 0.789 202 P CB 0.962 32.649 31.700 -0.022 0.000 0.933 203 I N 1.323 121.867 120.570 -0.044 0.000 2.226 203 I HA -0.209 2.973 4.170 -1.646 0.000 0.245 203 I C 1.102 177.264 176.117 0.076 0.000 1.100 203 I CA 1.568 62.862 61.300 -0.010 0.000 1.374 203 I CB -0.180 37.831 38.000 0.017 0.000 1.057 203 I HN 0.473 nan 8.210 nan 0.000 0.413 204 N N -1.108 117.630 118.700 0.064 0.000 2.815 204 N HA 0.420 4.172 4.740 -1.646 0.000 0.315 204 N C 0.103 175.670 175.510 0.096 0.000 1.320 204 N CA -0.343 52.783 53.050 0.127 0.000 0.846 204 N CB 1.279 39.766 38.487 -0.000 0.000 1.344 204 N HN -0.004 nan 8.380 nan 0.000 0.593 205 G N -0.165 108.754 108.800 0.198 0.000 4.547 205 G HA2 0.112 3.084 3.960 -1.646 0.000 0.301 205 G HA3 0.112 3.084 3.960 -1.646 0.000 0.301 205 G C -0.162 174.776 174.900 0.062 0.000 1.240 205 G CA -0.326 44.828 45.100 0.090 0.000 0.970 205 G HN 0.686 nan 8.290 nan 0.000 0.574 206 N N -1.809 116.838 118.700 -0.088 0.000 1.952 206 N HA 0.179 3.931 4.740 -1.646 0.000 0.228 206 N C 1.333 176.714 175.510 -0.214 0.000 1.398 206 N CA 0.732 53.688 53.050 -0.158 0.000 0.817 206 N CB 0.318 38.636 38.487 -0.282 0.000 1.101 206 N HN 0.584 nan 8.380 nan 0.000 0.498 207 G N 0.645 109.314 108.800 -0.217 0.000 2.349 207 G HA2 -0.275 2.697 3.960 -1.646 0.000 0.213 207 G HA3 -0.275 2.697 3.960 -1.646 0.000 0.213 207 G C -0.122 174.596 174.900 -0.302 0.000 1.044 207 G CA 0.192 45.163 45.100 -0.215 0.000 0.633 207 G HN 0.464 nan 8.290 nan 0.000 0.506 208 K N 1.193 121.314 120.400 -0.465 0.000 2.140 208 K HA 0.638 3.970 4.320 -1.646 0.000 0.237 208 K C 0.596 176.943 176.600 -0.421 0.000 1.045 208 K CA 0.563 56.439 56.287 -0.685 0.000 0.896 208 K CB 0.484 32.204 32.500 -1.301 0.000 1.122 208 K HN 0.926 nan 8.250 nan 0.000 0.503 209 Q N 0.000 119.625 119.800 -0.291 0.000 2.315 209 Q HA 0.000 3.352 4.340 -1.646 0.000 0.214 209 Q CA 0.000 55.791 55.803 -0.019 0.000 1.022 209 Q CB 0.000 28.725 28.738 -0.022 0.000 1.108 209 Q HN 0.000 nan 8.270 nan 0.000 0.481