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 1px7_1_B 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 EYNLLDLLLI 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 0.000 177.095 177.300 -0.341 0.000 1.155 2 P CA 0.000 62.915 63.100 -0.308 0.000 0.800 2 P CB 0.000 31.404 31.700 -0.493 0.000 0.726 3 Y N 1.169 121.431 120.300 -0.063 0.000 2.387 3 Y HA 0.694 5.248 4.550 0.007 0.000 0.336 3 Y C 0.221 176.023 175.900 -0.163 0.000 1.067 3 Y CA -0.327 57.633 58.100 -0.234 0.000 1.114 3 Y CB 2.049 40.455 38.460 -0.090 0.000 1.208 3 Y HN -0.213 nan 8.280 nan 0.000 0.458 4 T N 2.487 116.914 114.554 -0.212 0.000 2.881 4 T HA 0.523 4.877 4.350 0.007 0.000 0.290 4 T C -1.120 173.547 174.700 -0.056 0.000 1.000 4 T CA -0.666 61.404 62.100 -0.051 0.000 0.978 4 T CB 1.303 70.127 68.868 -0.074 0.000 0.997 4 T HN 0.288 nan 8.240 nan 0.000 0.443 5 V N 3.743 123.768 119.914 0.185 0.000 2.384 5 V HA 0.452 4.575 4.120 0.007 0.000 0.287 5 V C -0.223 175.974 176.094 0.173 0.000 1.020 5 V CA -0.709 61.731 62.300 0.233 0.000 0.850 5 V CB 1.619 33.608 31.823 0.277 0.000 0.987 5 V HN 0.731 nan 8.190 nan 0.000 0.436 6 V N 6.398 126.387 119.914 0.126 0.000 2.328 6 V HA 0.588 4.712 4.120 0.007 0.000 0.278 6 V C -0.739 175.423 176.094 0.114 0.000 1.021 6 V CA -0.440 61.918 62.300 0.097 0.000 0.838 6 V CB 0.917 32.780 31.823 0.067 0.000 0.999 6 V HN 0.785 nan 8.190 nan 0.000 0.447 7 Y N 4.477 124.697 120.300 -0.133 0.000 2.713 7 Y HA 0.618 5.172 4.550 0.006 0.000 0.335 7 Y C -0.865 174.867 175.900 -0.279 0.000 1.222 7 Y CA -1.885 56.046 58.100 -0.283 0.000 1.061 7 Y CB 1.396 39.801 38.460 -0.091 0.000 1.314 7 Y HN 0.467 nan 8.280 nan 0.000 0.453 8 F N 3.916 123.465 119.950 -0.668 0.000 2.440 8 F HA 0.335 4.866 4.527 0.006 0.000 0.323 8 F C -1.603 173.990 175.800 -0.346 0.000 1.192 8 F CA -1.913 55.770 58.000 -0.528 0.000 1.252 8 F CB -0.007 38.581 39.000 -0.686 0.000 1.214 8 F HN 0.202 nan 8.300 nan 0.000 0.578 9 P HA 0.115 nan 4.420 nan 0.000 0.225 9 P C -0.872 176.451 177.300 0.038 0.000 1.768 9 P CA 0.330 63.459 63.100 0.050 0.000 0.943 9 P CB -0.224 31.505 31.700 0.048 0.000 1.936 10 V N -1.528 118.419 119.914 0.054 0.000 3.130 10 V HA 0.485 4.609 4.120 0.007 0.000 0.310 10 V C 1.260 177.516 176.094 0.269 0.000 1.158 10 V CA -1.164 61.197 62.300 0.101 0.000 1.029 10 V CB 2.529 34.391 31.823 0.065 0.000 1.057 10 V HN -0.074 nan 8.190 nan 0.000 0.436 11 R N 1.417 122.036 120.500 0.199 0.000 2.052 11 R HA 0.286 4.630 4.340 0.007 0.000 0.226 11 R C 1.754 178.244 176.300 0.316 0.000 1.145 11 R CA 1.245 57.477 56.100 0.219 0.000 0.952 11 R CB -0.840 29.500 30.300 0.066 0.000 0.847 11 R HN 1.390 nan 8.270 nan 0.000 0.431 12 G N 1.453 110.425 108.800 0.286 0.000 2.684 12 G HA2 -0.416 3.548 3.960 0.007 0.000 0.342 12 G HA3 -0.416 3.548 3.960 0.007 0.000 0.342 12 G C 0.524 175.539 174.900 0.192 0.000 1.316 12 G CA 0.975 46.266 45.100 0.319 0.000 0.994 12 G HN 0.407 nan 8.290 nan 0.000 0.541 13 R N -0.704 119.883 120.500 0.145 0.000 2.328 13 R HA 0.233 4.577 4.340 0.007 0.000 0.200 13 R C 1.625 177.777 176.300 -0.246 0.000 0.983 13 R CA 0.596 56.672 56.100 -0.039 0.000 1.062 13 R CB -0.411 29.880 30.300 -0.015 0.000 0.956 13 R HN 0.375 nan 8.270 nan 0.000 0.479 14 C N -1.261 117.853 119.300 -0.311 0.000 3.228 14 C HA 0.306 4.770 4.460 0.007 0.000 0.290 14 C C 2.334 177.265 174.990 -0.099 0.000 1.301 14 C CA -0.234 58.585 59.018 -0.331 0.000 1.703 14 C CB 0.222 27.665 27.740 -0.496 0.000 2.141 14 C HN 0.559 nan 8.230 nan 0.000 0.656 15 A N 1.177 124.016 122.820 0.031 0.000 1.902 15 A HA 0.042 4.366 4.320 0.007 0.000 0.217 15 A C 2.333 179.963 177.584 0.076 0.000 1.181 15 A CA 2.105 54.239 52.037 0.162 0.000 0.623 15 A CB -0.759 18.381 19.000 0.233 0.000 0.818 15 A HN 0.538 nan 8.150 nan 0.000 0.443 16 A N 0.401 123.222 122.820 0.002 0.000 1.858 16 A HA -0.016 4.308 4.320 0.007 0.000 0.216 16 A C 2.130 179.600 177.584 -0.189 0.000 1.190 16 A CA 1.815 53.835 52.037 -0.028 0.000 0.617 16 A CB -0.887 18.113 19.000 -0.001 0.000 0.827 16 A HN 1.116 nan 8.150 nan 0.000 0.443 17 L N -1.633 119.424 121.223 -0.276 0.000 2.191 17 L HA -0.017 4.327 4.340 0.007 0.000 0.212 17 L C 2.093 178.586 176.870 -0.629 0.000 1.103 17 L CA 2.076 56.639 54.840 -0.462 0.000 0.769 17 L CB -0.704 41.047 42.059 -0.512 0.000 0.908 17 L HN 0.208 nan 8.230 nan 0.000 0.438 18 R N -0.499 119.680 120.500 -0.535 0.000 2.090 18 R HA 0.095 4.439 4.340 0.007 0.000 0.228 18 R C 2.235 177.967 176.300 -0.946 0.000 1.110 18 R CA 1.718 57.356 56.100 -0.769 0.000 0.973 18 R CB -0.412 29.767 30.300 -0.203 0.000 0.869 18 R HN 0.404 nan 8.270 nan 0.000 0.440 19 M N 0.336 119.572 119.600 -0.607 0.000 2.175 19 M HA -0.140 4.344 4.480 0.007 0.000 0.264 19 M C 2.249 178.118 176.300 -0.718 0.000 1.063 19 M CA 1.416 56.406 55.300 -0.515 0.000 1.119 19 M CB -0.186 32.362 32.600 -0.085 0.000 1.377 19 M HN 0.202 nan 8.290 nan 0.000 0.415 20 L N 0.511 121.138 121.223 -0.994 0.000 1.976 20 L HA -0.225 4.119 4.340 0.007 0.000 0.209 20 L C 2.233 178.598 176.870 -0.843 0.000 1.071 20 L CA 1.485 55.448 54.840 -1.461 0.000 0.746 20 L CB -0.257 41.146 42.059 -1.094 0.000 0.890 20 L HN 0.261 nan 8.230 nan 0.000 0.432 21 L N -0.110 120.651 121.223 -0.770 0.000 2.013 21 L HA -0.266 4.078 4.340 0.007 0.000 0.212 21 L C 2.863 179.554 176.870 -0.297 0.000 1.073 21 L CA 1.445 55.934 54.840 -0.584 0.000 0.753 21 L CB -0.983 40.481 42.059 -0.992 0.000 0.890 21 L HN 0.414 nan 8.230 nan 0.000 0.432 22 A N 0.013 122.616 122.820 -0.362 0.000 1.858 22 A HA -0.310 4.014 4.320 0.007 0.000 0.216 22 A C 1.991 179.540 177.584 -0.058 0.000 1.190 22 A CA 2.196 54.191 52.037 -0.071 0.000 0.617 22 A CB -0.826 18.010 19.000 -0.273 0.000 0.827 22 A HN 0.471 nan 8.150 nan 0.000 0.443 23 D N -1.042 119.273 120.400 -0.143 0.000 2.182 23 D HA -0.140 4.504 4.640 0.007 0.000 0.201 23 D C 1.704 178.002 176.300 -0.002 0.000 0.986 23 D CA 1.183 55.172 54.000 -0.019 0.000 0.847 23 D CB -0.015 40.835 40.800 0.084 0.000 0.942 23 D HN 0.336 nan 8.370 nan 0.000 0.467 24 Q N -0.625 119.134 119.800 -0.068 0.000 2.365 24 Q HA 0.196 4.540 4.340 0.007 0.000 0.203 24 Q C 1.282 177.295 176.000 0.021 0.000 0.929 24 Q CA 0.658 56.447 55.803 -0.023 0.000 0.948 24 Q CB 0.514 29.210 28.738 -0.070 0.000 1.043 24 Q HN 0.412 nan 8.270 nan 0.000 0.505 25 G N 1.342 110.167 108.800 0.042 0.000 2.179 25 G HA2 -0.241 3.723 3.960 0.007 0.000 0.257 25 G HA3 -0.241 3.723 3.960 0.007 0.000 0.257 25 G C 0.127 175.094 174.900 0.112 0.000 1.010 25 G CA 0.159 45.305 45.100 0.075 0.000 0.736 25 G HN 0.216 nan 8.290 nan 0.000 0.513 26 Q N -0.111 119.781 119.800 0.154 0.000 2.260 26 Q HA 0.658 5.002 4.340 0.007 0.000 0.238 26 Q C 0.172 176.393 176.000 0.368 0.000 0.948 26 Q CA -0.134 55.818 55.803 0.249 0.000 0.895 26 Q CB 1.568 30.489 28.738 0.305 0.000 1.218 26 Q HN 0.243 nan 8.270 nan 0.000 0.470 27 S N 0.770 116.673 115.700 0.339 0.000 2.537 27 S HA 0.760 5.234 4.470 0.007 0.000 0.301 27 S C -1.039 173.852 174.600 0.484 0.000 1.092 27 S CA -0.743 57.633 58.200 0.293 0.000 1.048 27 S CB 0.864 64.119 63.200 0.093 0.000 1.053 27 S HN 0.575 nan 8.310 nan 0.000 0.501 28 W N 1.558 122.913 121.300 0.092 0.000 3.066 28 W HA 0.761 5.425 4.660 0.006 0.000 0.330 28 W C -1.606 174.949 176.519 0.061 0.000 1.253 28 W CA -1.002 56.408 57.345 0.108 0.000 1.187 28 W CB 0.550 30.112 29.460 0.169 0.000 1.434 28 W HN 0.483 nan 8.180 nan 0.000 0.572 29 K N 1.628 122.154 120.400 0.211 0.000 2.182 29 K HA 0.392 4.716 4.320 0.007 0.000 0.262 29 K C -0.772 175.944 176.600 0.193 0.000 0.957 29 K CA -0.227 56.099 56.287 0.065 0.000 0.842 29 K CB 1.478 34.006 32.500 0.047 0.000 1.099 29 K HN 0.413 nan 8.250 nan 0.000 0.438 30 E N 2.844 123.109 120.200 0.109 0.000 2.109 30 E HA 0.130 4.484 4.350 0.007 0.000 0.278 30 E C -0.971 175.702 176.600 0.121 0.000 0.954 30 E CA -0.552 55.962 56.400 0.190 0.000 0.779 30 E CB 1.668 31.472 29.700 0.173 0.000 1.093 30 E HN 0.467 nan 8.360 nan 0.000 0.401 31 E N 2.381 122.656 120.200 0.125 0.000 2.063 31 E HA 0.207 4.561 4.350 0.007 0.000 0.265 31 E C -1.123 175.530 176.600 0.088 0.000 0.919 31 E CA -0.609 55.843 56.400 0.086 0.000 0.756 31 E CB 0.838 30.580 29.700 0.070 0.000 1.120 31 E HN 0.103 nan 8.360 nan 0.000 0.414 32 V N 4.967 124.930 119.914 0.081 0.000 2.455 32 V HA 0.199 4.323 4.120 0.007 0.000 0.273 32 V C -0.045 176.085 176.094 0.060 0.000 1.045 32 V CA -0.608 61.736 62.300 0.073 0.000 0.976 32 V CB 1.267 33.136 31.823 0.076 0.000 0.993 32 V HN 0.412 nan 8.190 nan 0.000 0.475 33 V N 5.242 125.173 119.914 0.027 0.000 2.350 33 V HA 0.373 4.497 4.120 0.007 0.000 0.276 33 V C 0.633 176.836 176.094 0.183 0.000 1.028 33 V CA -0.447 61.897 62.300 0.072 0.000 0.860 33 V CB 1.659 33.459 31.823 -0.039 0.000 0.990 33 V HN 1.032 nan 8.190 nan 0.000 0.453 34 T N 1.765 116.431 114.554 0.186 0.000 2.874 34 T HA 0.358 4.712 4.350 0.007 0.000 0.281 34 T C 1.216 176.061 174.700 0.242 0.000 0.994 34 T CA -0.502 61.705 62.100 0.178 0.000 1.015 34 T CB 1.669 70.605 68.868 0.114 0.000 1.028 34 T HN 0.138 nan 8.240 nan 0.000 0.523 35 V N 1.806 121.814 119.914 0.155 0.000 2.392 35 V HA -0.155 3.969 4.120 0.007 0.000 0.249 35 V C 2.613 178.820 176.094 0.190 0.000 1.059 35 V CA 2.208 64.597 62.300 0.148 0.000 1.051 35 V CB -1.029 30.811 31.823 0.028 0.000 0.658 35 V HN 0.919 nan 8.190 nan 0.000 0.455 36 E N -0.196 120.084 120.200 0.134 0.000 2.077 36 E HA -0.165 4.189 4.350 0.007 0.000 0.193 36 E C 2.233 178.913 176.600 0.133 0.000 0.989 36 E CA 1.808 58.273 56.400 0.108 0.000 0.800 36 E CB -0.712 29.031 29.700 0.073 0.000 0.746 36 E HN 0.560 nan 8.360 nan 0.000 0.452 37 T N 0.385 115.039 114.554 0.166 0.000 2.788 37 T HA -0.172 4.182 4.350 0.007 0.000 0.268 37 T C 1.255 176.098 174.700 0.239 0.000 1.044 37 T CA 1.049 63.252 62.100 0.173 0.000 1.139 37 T CB -0.303 68.674 68.868 0.181 0.000 0.867 37 T HN 0.386 nan 8.240 nan 0.000 0.454 38 W N 1.809 123.183 121.300 0.123 0.000 2.407 38 W HA -0.063 4.599 4.660 0.003 0.000 0.305 38 W C 1.869 178.445 176.519 0.094 0.000 1.196 38 W CA 0.779 58.218 57.345 0.156 0.000 1.311 38 W CB -0.157 29.486 29.460 0.306 0.000 1.135 38 W HN 0.309 nan 8.180 nan 0.000 0.514 39 Q N 0.146 120.053 119.800 0.178 0.000 2.439 39 Q HA -0.215 4.129 4.340 0.007 0.000 0.211 39 Q C 1.951 177.929 176.000 -0.036 0.000 0.978 39 Q CA 1.036 56.862 55.803 0.037 0.000 0.897 39 Q CB -0.281 28.505 28.738 0.079 0.000 0.956 39 Q HN 0.298 nan 8.270 nan 0.000 0.483 40 E N 0.071 120.254 120.200 -0.028 0.000 2.150 40 E HA -0.156 4.198 4.350 0.007 0.000 0.193 40 E C 1.355 177.895 176.600 -0.100 0.000 0.985 40 E CA 1.369 57.744 56.400 -0.041 0.000 0.814 40 E CB 0.111 29.805 29.700 -0.010 0.000 0.752 40 E HN 0.438 nan 8.360 nan 0.000 0.466 41 G N 0.118 108.802 108.800 -0.193 0.000 2.279 41 G HA2 -0.370 3.594 3.960 0.007 0.000 0.223 41 G HA3 -0.370 3.594 3.960 0.007 0.000 0.223 41 G C 1.321 176.084 174.900 -0.229 0.000 1.015 41 G CA 1.195 46.145 45.100 -0.250 0.000 0.621 41 G HN 0.492 nan 8.290 nan 0.000 0.506 42 S N 0.427 116.037 115.700 -0.149 0.000 2.368 42 S HA 0.178 4.652 4.470 0.007 0.000 0.224 42 S C 2.264 176.796 174.600 -0.113 0.000 1.029 42 S CA 1.359 59.495 58.200 -0.107 0.000 0.988 42 S CB -0.275 62.892 63.200 -0.055 0.000 0.838 42 S HN 0.606 nan 8.310 nan 0.000 0.462 43 L N 1.432 122.587 121.223 -0.115 0.000 1.976 43 L HA -0.134 4.210 4.340 0.007 0.000 0.209 43 L C 2.932 179.716 176.870 -0.144 0.000 1.071 43 L CA 2.048 56.861 54.840 -0.045 0.000 0.746 43 L CB -0.525 41.588 42.059 0.090 0.000 0.890 43 L HN 0.408 nan 8.230 nan 0.000 0.432 44 K N -0.226 119.849 120.400 -0.542 0.000 2.059 44 K HA -0.262 4.062 4.320 0.007 0.000 0.212 44 K C 1.906 178.349 176.600 -0.261 0.000 1.050 44 K CA 1.821 57.695 56.287 -0.688 0.000 0.927 44 K CB -0.187 31.600 32.500 -1.188 0.000 0.714 44 K HN 0.436 nan 8.250 nan 0.000 0.447 45 A N 0.739 123.420 122.820 -0.231 0.000 2.024 45 A HA -0.149 4.175 4.320 0.007 0.000 0.220 45 A C 2.006 179.529 177.584 -0.101 0.000 1.164 45 A CA 2.191 54.144 52.037 -0.140 0.000 0.643 45 A CB -0.532 18.396 19.000 -0.120 0.000 0.806 45 A HN 0.580 nan 8.150 nan 0.000 0.451 46 S N -1.919 113.735 115.700 -0.077 0.000 2.527 46 S HA 0.051 4.525 4.470 0.007 0.000 0.222 46 S C 0.607 175.177 174.600 -0.049 0.000 0.985 46 S CA 0.147 58.325 58.200 -0.036 0.000 0.921 46 S CB -1.019 62.189 63.200 0.013 0.000 0.772 46 S HN 0.428 nan 8.310 nan 0.000 0.529 47 C N 2.530 121.779 119.300 -0.084 0.000 2.514 47 C HA 0.392 4.856 4.460 0.007 0.000 0.392 47 C C 1.869 176.521 174.990 -0.563 0.000 1.294 47 C CA -0.767 58.077 59.018 -0.290 0.000 1.957 47 C CB 0.109 27.850 27.740 0.002 0.000 2.541 47 C HN 0.637 nan 8.230 nan 0.000 0.569 48 L N 3.479 124.009 121.223 -1.155 0.000 2.021 48 L HA -0.180 4.164 4.340 0.007 0.000 0.215 48 L C 1.286 177.757 176.870 -0.664 0.000 1.074 48 L CA 2.346 56.667 54.840 -0.864 0.000 0.760 48 L CB -0.529 40.925 42.059 -1.009 0.000 0.889 48 L HN 0.788 nan 8.230 nan 0.000 0.433 49 Y N -0.200 119.926 120.300 -0.291 0.000 2.658 49 Y HA 0.469 5.021 4.550 0.004 0.000 0.276 49 Y C 1.617 177.503 175.900 -0.023 0.000 1.167 49 Y CA -0.302 57.739 58.100 -0.097 0.000 1.230 49 Y CB -0.237 38.204 38.460 -0.032 0.000 1.144 49 Y HN 0.254 nan 8.280 nan 0.000 0.529 50 G N 0.600 109.428 108.800 0.047 0.000 2.203 50 G HA2 -0.266 3.697 3.960 0.007 0.000 0.263 50 G HA3 -0.266 3.697 3.960 0.007 0.000 0.263 50 G C 0.015 175.140 174.900 0.376 0.000 1.012 50 G CA 0.410 45.590 45.100 0.132 0.000 0.749 50 G HN 0.433 nan 8.290 nan 0.000 0.512 51 Q N -1.649 118.380 119.800 0.381 0.000 2.553 51 Q HA 0.769 5.112 4.340 0.007 0.000 0.293 51 Q C -0.293 175.913 176.000 0.343 0.000 1.038 51 Q CA -1.023 55.036 55.803 0.426 0.000 0.777 51 Q CB 1.843 30.754 28.738 0.288 0.000 1.487 51 Q HN 0.220 nan 8.270 nan 0.000 0.426 52 L N 1.346 122.662 121.223 0.155 0.000 2.313 52 L HA 0.632 4.976 4.340 0.007 0.000 0.268 52 L C -2.126 174.866 176.870 0.203 0.000 1.010 52 L CA -2.083 52.827 54.840 0.116 0.000 0.814 52 L CB 1.372 43.277 42.059 -0.255 0.000 1.304 52 L HN 0.455 nan 8.230 nan 0.000 0.441 53 P HA 0.113 nan 4.420 nan 0.000 0.272 53 P C -1.496 175.870 177.300 0.110 0.000 1.230 53 P CA -0.346 62.779 63.100 0.042 0.000 0.788 53 P CB 1.188 32.749 31.700 -0.230 0.000 0.949 54 K N 1.268 121.712 120.400 0.072 0.000 2.316 54 K HA 0.546 4.870 4.320 0.007 0.000 0.251 54 K C -1.911 174.688 176.600 -0.001 0.000 0.934 54 K CA -0.710 55.534 56.287 -0.072 0.000 0.802 54 K CB 1.233 33.739 32.500 0.009 0.000 1.171 54 K HN 0.357 nan 8.250 nan 0.000 0.426 55 F N 2.217 121.993 119.950 -0.291 0.000 2.578 55 F HA 0.378 4.909 4.527 0.006 0.000 0.311 55 F C -1.370 174.334 175.800 -0.161 0.000 1.094 55 F CA -0.374 57.516 58.000 -0.183 0.000 0.923 55 F CB 2.263 41.150 39.000 -0.189 0.000 1.230 55 F HN 0.519 nan 8.300 nan 0.000 0.450 56 Q N 3.681 123.119 119.800 -0.603 0.000 2.337 56 Q HA 0.329 4.673 4.340 0.007 0.000 0.270 56 Q C -1.903 173.793 176.000 -0.507 0.000 1.043 56 Q CA -0.964 54.594 55.803 -0.408 0.000 0.794 56 Q CB 2.537 31.132 28.738 -0.238 0.000 1.281 56 Q HN 0.486 nan 8.270 nan 0.000 0.446 57 D N 1.791 122.074 120.400 -0.195 0.000 2.389 57 D HA 0.397 5.040 4.640 0.007 0.000 0.256 57 D C 0.492 176.781 176.300 -0.019 0.000 1.239 57 D CA 0.606 54.613 54.000 0.011 0.000 0.925 57 D CB 0.751 41.752 40.800 0.334 0.000 1.145 57 D HN 0.731 nan 8.370 nan 0.000 0.542 58 G N 4.424 113.177 108.800 -0.078 0.000 2.550 58 G HA2 -0.287 3.677 3.960 0.007 0.000 0.277 58 G HA3 -0.287 3.677 3.960 0.007 0.000 0.277 58 G C 0.384 175.251 174.900 -0.054 0.000 1.190 58 G CA 0.434 45.497 45.100 -0.061 0.000 0.971 58 G HN 0.618 nan 8.290 nan 0.000 0.559 59 D N 0.606 120.985 120.400 -0.036 0.000 2.561 59 D HA 0.279 4.923 4.640 0.007 0.000 0.232 59 D C 0.673 176.951 176.300 -0.035 0.000 1.198 59 D CA -0.182 53.797 54.000 -0.036 0.000 0.826 59 D CB 0.027 40.812 40.800 -0.025 0.000 0.992 59 D HN 0.489 nan 8.370 nan 0.000 0.490 60 L N 0.829 122.027 121.223 -0.042 0.000 2.272 60 L HA 0.368 4.712 4.340 0.007 0.000 0.289 60 L C -0.897 175.922 176.870 -0.085 0.000 1.032 60 L CA -0.133 54.674 54.840 -0.055 0.000 0.810 60 L CB 1.542 43.566 42.059 -0.059 0.000 1.205 60 L HN -0.120 nan 8.230 nan 0.000 0.422 61 T N 5.429 119.929 114.554 -0.090 0.000 2.794 61 T HA 0.594 4.948 4.350 0.007 0.000 0.280 61 T C -0.525 174.062 174.700 -0.187 0.000 0.987 61 T CA -0.452 61.559 62.100 -0.149 0.000 0.993 61 T CB 1.734 70.523 68.868 -0.131 0.000 0.939 61 T HN 0.219 nan 8.240 nan 0.000 0.449 62 L N 2.725 123.796 121.223 -0.254 0.000 2.333 62 L HA 0.676 5.019 4.340 0.007 0.000 0.263 62 L C -1.032 175.567 176.870 -0.452 0.000 1.014 62 L CA -1.063 53.648 54.840 -0.215 0.000 0.820 62 L CB 1.464 43.470 42.059 -0.088 0.000 1.352 62 L HN 0.634 nan 8.230 nan 0.000 0.421 63 Y N 0.131 120.471 120.300 0.067 0.000 2.633 63 Y HA 0.661 5.216 4.550 0.009 0.000 0.339 63 Y C -0.559 175.404 175.900 0.104 0.000 1.045 63 Y CA -0.856 57.308 58.100 0.107 0.000 1.098 63 Y CB 1.437 39.985 38.460 0.147 0.000 1.296 63 Y HN 0.459 nan 8.280 nan 0.000 0.494 64 Q N 0.122 120.078 119.800 0.261 0.000 2.698 64 Q HA -0.131 4.213 4.340 0.007 0.000 0.196 64 Q C 0.874 176.871 176.000 -0.006 0.000 1.408 64 Q CA 0.585 56.461 55.803 0.121 0.000 0.519 64 Q CB -0.956 27.859 28.738 0.128 0.000 0.672 64 Q HN 1.000 nan 8.270 nan 0.000 0.319 65 S N 1.222 116.895 115.700 -0.045 0.000 2.374 65 S HA -0.190 4.284 4.470 0.007 0.000 0.227 65 S C 1.150 175.663 174.600 -0.144 0.000 1.037 65 S CA 1.536 59.657 58.200 -0.131 0.000 1.024 65 S CB 0.044 63.173 63.200 -0.117 0.000 0.861 65 S HN 0.627 nan 8.310 nan 0.000 0.456 66 N N 1.069 119.720 118.700 -0.082 0.000 2.396 66 N HA 0.008 4.752 4.740 0.007 0.000 0.180 66 N C 1.608 177.031 175.510 -0.144 0.000 1.028 66 N CA 1.422 54.420 53.050 -0.086 0.000 0.893 66 N CB -0.746 37.734 38.487 -0.012 0.000 0.967 66 N HN 0.507 nan 8.380 nan 0.000 0.440 67 T N 1.555 116.047 114.554 -0.103 0.000 2.812 67 T HA 0.104 4.457 4.350 0.007 0.000 0.264 67 T C 2.117 176.716 174.700 -0.169 0.000 1.042 67 T CA 0.431 62.476 62.100 -0.092 0.000 1.140 67 T CB 0.070 68.930 68.868 -0.013 0.000 0.870 67 T HN 0.132 nan 8.240 nan 0.000 0.445 68 I N 0.737 121.158 120.570 -0.248 0.000 2.142 68 I HA -0.135 4.039 4.170 0.007 0.000 0.240 68 I C 2.270 178.107 176.117 -0.468 0.000 1.078 68 I CA 1.185 62.223 61.300 -0.436 0.000 1.343 68 I CB -0.406 37.189 38.000 -0.676 0.000 1.046 68 I HN 0.180 nan 8.210 nan 0.000 0.405 69 L N 0.198 121.159 121.223 -0.437 0.000 2.012 69 L HA -0.243 4.101 4.340 0.007 0.000 0.210 69 L C 2.833 179.241 176.870 -0.769 0.000 1.073 69 L CA 1.579 56.135 54.840 -0.475 0.000 0.748 69 L CB -0.574 41.319 42.059 -0.275 0.000 0.891 69 L HN 0.175 nan 8.230 nan 0.000 0.431 70 R N -1.275 118.725 120.500 -0.833 0.000 2.096 70 R HA -0.221 4.123 4.340 0.007 0.000 0.235 70 R C 2.313 178.402 176.300 -0.352 0.000 1.127 70 R CA 1.606 57.172 56.100 -0.889 0.000 0.968 70 R CB -0.522 29.527 30.300 -0.418 0.000 0.861 70 R HN 0.412 nan 8.270 nan 0.000 0.440 71 H N 0.555 119.444 119.070 -0.302 0.000 2.321 71 H HA -0.088 4.472 4.556 0.007 0.000 0.300 71 H C 1.673 176.908 175.328 -0.156 0.000 1.087 71 H CA 1.431 57.382 56.048 -0.161 0.000 1.319 71 H CB -0.014 29.670 29.762 -0.131 0.000 1.379 71 H HN -0.019 nan 8.280 nan 0.000 0.501 72 L N 0.159 121.166 121.223 -0.361 0.000 2.093 72 L HA 0.014 4.358 4.340 0.007 0.000 0.208 72 L C 2.766 179.495 176.870 -0.235 0.000 1.085 72 L CA 1.815 56.434 54.840 -0.369 0.000 0.755 72 L CB -1.462 40.343 42.059 -0.423 0.000 0.904 72 L HN 0.571 nan 8.230 nan 0.000 0.435 73 G N -1.419 107.243 108.800 -0.230 0.000 2.422 73 G HA2 -0.264 3.700 3.960 0.007 0.000 0.218 73 G HA3 -0.264 3.700 3.960 0.007 0.000 0.218 73 G C 1.967 176.950 174.900 0.140 0.000 1.140 73 G CA 0.619 45.710 45.100 -0.015 0.000 0.775 73 G HN 0.263 nan 8.290 nan 0.000 0.545 74 R N 0.070 120.637 120.500 0.111 0.000 2.062 74 R HA -0.035 4.309 4.340 0.007 0.000 0.226 74 R C 3.036 179.330 176.300 -0.010 0.000 1.125 74 R CA 1.858 58.029 56.100 0.118 0.000 0.966 74 R CB -0.374 29.963 30.300 0.062 0.000 0.861 74 R HN 0.449 nan 8.270 nan 0.000 0.433 75 T N -1.485 112.991 114.554 -0.131 0.000 2.951 75 T HA -0.020 4.334 4.350 0.007 0.000 0.268 75 T C 1.580 176.250 174.700 -0.049 0.000 1.073 75 T CA 0.838 62.866 62.100 -0.119 0.000 1.134 75 T CB -0.024 68.702 68.868 -0.236 0.000 0.884 75 T HN 0.169 nan 8.240 nan 0.000 0.479 76 L N 0.643 121.840 121.223 -0.044 0.000 2.628 76 L HA 0.433 4.777 4.340 0.007 0.000 0.229 76 L C 1.588 178.467 176.870 0.015 0.000 1.137 76 L CA 0.096 54.931 54.840 -0.009 0.000 0.909 76 L CB -0.312 41.733 42.059 -0.023 0.000 1.137 76 L HN 0.535 nan 8.230 nan 0.000 0.470 77 G N 1.486 110.307 108.800 0.035 0.000 2.256 77 G HA2 -0.263 3.701 3.960 0.007 0.000 0.272 77 G HA3 -0.263 3.701 3.960 0.007 0.000 0.272 77 G C 0.102 175.040 174.900 0.063 0.000 1.076 77 G CA -0.040 45.092 45.100 0.053 0.000 0.882 77 G HN 0.338 nan 8.290 nan 0.000 0.497 78 L N -0.817 120.471 121.223 0.108 0.000 3.096 78 L HA 0.418 4.762 4.340 0.007 0.000 0.272 78 L C 0.227 177.202 176.870 0.174 0.000 1.311 78 L CA -0.614 54.280 54.840 0.091 0.000 0.943 78 L CB 0.341 42.466 42.059 0.110 0.000 1.348 78 L HN 0.194 nan 8.230 nan 0.000 0.562 79 Y N 1.013 121.363 120.300 0.082 0.000 2.685 79 Y HA 0.511 5.064 4.550 0.006 0.000 0.257 79 Y C 0.865 176.787 175.900 0.037 0.000 1.053 79 Y CA -0.476 57.697 58.100 0.121 0.000 1.106 79 Y CB 0.819 39.375 38.460 0.161 0.000 1.193 79 Y HN 0.360 nan 8.280 nan 0.000 0.602 80 G N 1.441 110.335 108.800 0.156 0.000 2.781 80 G HA2 -0.287 3.677 3.960 0.007 0.000 0.683 80 G HA3 -0.287 3.677 3.960 0.007 0.000 0.683 80 G C 0.653 175.593 174.900 0.066 0.000 1.390 80 G CA -0.114 45.040 45.100 0.091 0.000 0.850 80 G HN 0.466 nan 8.290 nan 0.000 0.557 81 K N -0.383 120.040 120.400 0.038 0.000 2.361 81 K HA 0.301 4.625 4.320 0.007 0.000 0.196 81 K C 0.482 177.092 176.600 0.017 0.000 1.039 81 K CA 1.408 57.709 56.287 0.024 0.000 1.001 81 K CB 0.237 32.748 32.500 0.018 0.000 0.795 81 K HN 0.884 nan 8.250 nan 0.000 0.495 82 D N -1.094 119.316 120.400 0.018 0.000 2.692 82 D HA 0.001 4.645 4.640 0.007 0.000 0.303 82 D C 0.294 176.595 176.300 0.002 0.000 1.278 82 D CA -0.795 53.207 54.000 0.004 0.000 0.852 82 D CB 0.627 41.429 40.800 0.004 0.000 1.375 82 D HN -0.112 nan 8.370 nan 0.000 0.453 83 Q N -0.713 119.080 119.800 -0.012 0.000 2.135 83 Q HA -0.241 4.103 4.340 0.007 0.000 0.204 83 Q C 1.792 177.796 176.000 0.007 0.000 0.981 83 Q CA 1.874 57.667 55.803 -0.016 0.000 0.856 83 Q CB -0.039 28.688 28.738 -0.020 0.000 0.902 83 Q HN 0.604 nan 8.270 nan 0.000 0.425 84 Q N 0.971 120.777 119.800 0.010 0.000 2.020 84 Q HA -0.213 4.130 4.340 0.007 0.000 0.202 84 Q C 1.710 177.727 176.000 0.028 0.000 0.982 84 Q CA 1.550 57.362 55.803 0.016 0.000 0.838 84 Q CB 0.139 28.883 28.738 0.011 0.000 0.899 84 Q HN 0.392 nan 8.270 nan 0.000 0.423 85 E N -0.123 120.097 120.200 0.033 0.000 2.150 85 E HA -0.166 4.188 4.350 0.007 0.000 0.193 85 E C 1.928 178.580 176.600 0.087 0.000 0.985 85 E CA 0.695 57.122 56.400 0.045 0.000 0.814 85 E CB -0.127 29.598 29.700 0.041 0.000 0.752 85 E HN 0.478 nan 8.360 nan 0.000 0.466 86 A N 1.768 124.655 122.820 0.113 0.000 1.933 86 A HA -0.131 4.193 4.320 0.007 0.000 0.218 86 A C 2.427 180.146 177.584 0.226 0.000 1.175 86 A CA 1.690 53.864 52.037 0.229 0.000 0.628 86 A CB -0.555 18.461 19.000 0.026 0.000 0.814 86 A HN 0.290 nan 8.150 nan 0.000 0.444 87 A N -0.306 122.581 122.820 0.113 0.000 1.933 87 A HA -0.005 4.319 4.320 0.007 0.000 0.218 87 A C 2.142 179.771 177.584 0.075 0.000 1.175 87 A CA 1.435 53.527 52.037 0.092 0.000 0.628 87 A CB -0.543 18.486 19.000 0.049 0.000 0.814 87 A HN 0.478 nan 8.150 nan 0.000 0.444 88 L N -0.640 120.614 121.223 0.052 0.000 2.093 88 L HA -0.124 4.220 4.340 0.007 0.000 0.208 88 L C 2.466 179.335 176.870 -0.001 0.000 1.085 88 L CA 0.777 55.628 54.840 0.018 0.000 0.755 88 L CB -0.547 41.516 42.059 0.006 0.000 0.904 88 L HN 0.228 nan 8.230 nan 0.000 0.435 89 V N -0.206 119.710 119.914 0.003 0.000 2.343 89 V HA -0.281 3.843 4.120 0.007 0.000 0.247 89 V C 2.103 178.117 176.094 -0.134 0.000 1.051 89 V CA 1.835 64.055 62.300 -0.133 0.000 1.036 89 V CB -0.466 31.245 31.823 -0.187 0.000 0.654 89 V HN 0.424 nan 8.190 nan 0.000 0.451 90 D N -0.659 119.781 120.400 0.067 0.000 2.144 90 D HA -0.183 4.461 4.640 0.007 0.000 0.200 90 D C 2.044 178.386 176.300 0.069 0.000 0.978 90 D CA 1.391 55.472 54.000 0.135 0.000 0.833 90 D CB -0.219 40.711 40.800 0.216 0.000 0.961 90 D HN 0.392 nan 8.370 nan 0.000 0.470 91 M N 0.280 119.906 119.600 0.043 0.000 2.159 91 M HA -0.159 4.325 4.480 0.007 0.000 0.263 91 M C 1.849 178.165 176.300 0.027 0.000 1.063 91 M CA 1.110 56.425 55.300 0.025 0.000 1.110 91 M CB 0.166 32.769 32.600 0.005 0.000 1.374 91 M HN -0.157 nan 8.290 nan 0.000 0.411 92 V N 0.761 120.683 119.914 0.013 0.000 2.307 92 V HA -0.256 3.868 4.120 0.007 0.000 0.245 92 V C 2.009 178.151 176.094 0.081 0.000 1.045 92 V CA 2.178 64.521 62.300 0.072 0.000 1.024 92 V CB -1.018 30.805 31.823 -0.001 0.000 0.651 92 V HN 0.556 nan 8.190 nan 0.000 0.449 93 N N 0.374 119.064 118.700 -0.017 0.000 2.120 93 N HA -0.179 4.565 4.740 0.007 0.000 0.188 93 N C 1.489 177.052 175.510 0.089 0.000 1.024 93 N CA 1.593 54.657 53.050 0.024 0.000 0.852 93 N CB -0.204 38.333 38.487 0.083 0.000 1.003 93 N HN 0.420 nan 8.380 nan 0.000 0.424 94 D N -0.953 119.502 120.400 0.091 0.000 2.178 94 D HA -0.052 4.592 4.640 0.007 0.000 0.201 94 D C 1.819 178.178 176.300 0.099 0.000 0.980 94 D CA 1.178 55.231 54.000 0.088 0.000 0.842 94 D CB -0.738 40.104 40.800 0.071 0.000 0.948 94 D HN 0.437 nan 8.370 nan 0.000 0.472 95 G N 0.598 109.472 108.800 0.123 0.000 2.408 95 G HA2 -0.180 3.783 3.960 0.007 0.000 0.217 95 G HA3 -0.180 3.783 3.960 0.007 0.000 0.217 95 G C 1.859 176.943 174.900 0.307 0.000 1.150 95 G CA 0.527 45.728 45.100 0.170 0.000 0.776 95 G HN 0.227 nan 8.290 nan 0.000 0.542 96 V N 0.833 120.904 119.914 0.261 0.000 2.358 96 V HA -0.139 3.985 4.120 0.007 0.000 0.246 96 V C 2.685 178.840 176.094 0.102 0.000 1.047 96 V CA 2.253 64.614 62.300 0.102 0.000 1.035 96 V CB -0.197 31.598 31.823 -0.046 0.000 0.658 96 V HN 0.473 nan 8.190 nan 0.000 0.452 97 E N 0.739 121.000 120.200 0.101 0.000 2.085 97 E HA -0.241 4.113 4.350 0.007 0.000 0.194 97 E C 1.763 178.431 176.600 0.114 0.000 0.994 97 E CA 1.792 58.250 56.400 0.096 0.000 0.801 97 E CB -0.417 29.332 29.700 0.082 0.000 0.743 97 E HN 0.578 nan 8.360 nan 0.000 0.453 98 D N -0.386 120.083 120.400 0.115 0.000 2.123 98 D HA -0.149 4.495 4.640 0.007 0.000 0.196 98 D C 1.833 178.221 176.300 0.147 0.000 0.992 98 D CA 1.000 55.067 54.000 0.112 0.000 0.833 98 D CB -0.305 40.547 40.800 0.087 0.000 0.954 98 D HN 0.231 nan 8.370 nan 0.000 0.455 99 L N 0.657 121.981 121.223 0.168 0.000 2.156 99 L HA 0.013 4.357 4.340 0.007 0.000 0.208 99 L C 2.160 179.207 176.870 0.296 0.000 1.095 99 L CA 1.355 56.319 54.840 0.207 0.000 0.770 99 L CB -0.342 41.812 42.059 0.157 0.000 0.914 99 L HN -0.145 nan 8.230 nan 0.000 0.439 100 R N -1.457 119.183 120.500 0.233 0.000 2.096 100 R HA -0.171 4.173 4.340 0.007 0.000 0.235 100 R C 2.281 178.767 176.300 0.311 0.000 1.127 100 R CA 1.805 58.066 56.100 0.269 0.000 0.968 100 R CB -0.544 29.856 30.300 0.166 0.000 0.861 100 R HN 0.493 nan 8.270 nan 0.000 0.440 101 C N 0.651 120.089 119.300 0.230 0.000 2.440 101 C HA 0.000 4.464 4.460 0.007 0.000 0.278 101 C C 2.326 177.451 174.990 0.226 0.000 1.295 101 C CA 0.737 59.873 59.018 0.196 0.000 1.738 101 C CB -0.522 27.300 27.740 0.137 0.000 1.987 101 C HN 0.505 nan 8.230 nan 0.000 0.492 102 K N -0.414 120.152 120.400 0.278 0.000 2.097 102 K HA -0.163 4.161 4.320 0.007 0.000 0.205 102 K C 1.911 178.739 176.600 0.380 0.000 1.050 102 K CA 1.447 57.936 56.287 0.337 0.000 0.938 102 K CB -0.359 32.372 32.500 0.386 0.000 0.718 102 K HN 0.646 nan 8.250 nan 0.000 0.442 103 Y N 1.755 122.232 120.300 0.295 0.000 2.145 103 Y HA -0.184 4.371 4.550 0.008 0.000 0.286 103 Y C 1.844 177.752 175.900 0.014 0.000 1.145 103 Y CA 1.317 59.468 58.100 0.084 0.000 1.148 103 Y CB -0.180 38.399 38.460 0.199 0.000 0.981 103 Y HN -0.088 nan 8.280 nan 0.000 0.507 104 I N -0.718 119.946 120.570 0.157 0.000 2.226 104 I HA -0.336 3.837 4.170 0.007 0.000 0.245 104 I C 2.808 178.997 176.117 0.120 0.000 1.100 104 I CA 1.694 63.089 61.300 0.159 0.000 1.374 104 I CB -0.643 37.518 38.000 0.269 0.000 1.057 104 I HN 0.281 nan 8.210 nan 0.000 0.413 105 S N 0.975 116.730 115.700 0.093 0.000 2.359 105 S HA -0.222 4.252 4.470 0.007 0.000 0.224 105 S C 2.030 176.628 174.600 -0.004 0.000 1.035 105 S CA 1.696 59.939 58.200 0.073 0.000 1.018 105 S CB -0.392 62.860 63.200 0.087 0.000 0.876 105 S HN 0.354 nan 8.310 nan 0.000 0.448 106 L N 1.882 123.032 121.223 -0.121 0.000 1.970 106 L HA -0.046 4.298 4.340 0.007 0.000 0.212 106 L C 2.129 178.876 176.870 -0.204 0.000 1.071 106 L CA 1.901 56.598 54.840 -0.238 0.000 0.751 106 L CB -0.784 40.925 42.059 -0.583 0.000 0.889 106 L HN 0.313 nan 8.230 nan 0.000 0.432 107 I N -0.860 119.497 120.570 -0.354 0.000 2.163 107 I HA -0.324 3.850 4.170 0.007 0.000 0.243 107 I C 2.406 178.281 176.117 -0.403 0.000 1.085 107 I CA 1.883 62.938 61.300 -0.409 0.000 1.347 107 I CB -1.288 36.253 38.000 -0.766 0.000 1.044 107 I HN 0.356 nan 8.210 nan 0.000 0.408 108 Y N 0.347 120.577 120.300 -0.116 0.000 2.497 108 Y HA -0.036 4.518 4.550 0.007 0.000 0.265 108 Y C 2.452 178.326 175.900 -0.044 0.000 1.111 108 Y CA 1.072 59.127 58.100 -0.076 0.000 1.288 108 Y CB -0.167 38.254 38.460 -0.066 0.000 1.082 108 Y HN 0.260 nan 8.280 nan 0.000 0.536 109 T N -3.196 111.411 114.554 0.089 0.000 2.959 109 T HA 0.144 4.498 4.350 0.007 0.000 0.254 109 T C 0.369 175.089 174.700 0.033 0.000 1.003 109 T CA 0.304 62.440 62.100 0.060 0.000 0.950 109 T CB -0.476 68.427 68.868 0.058 0.000 1.090 109 T HN 0.434 nan 8.240 nan 0.000 0.503 110 N N -0.670 118.042 118.700 0.020 0.000 2.968 110 N HA 0.103 4.847 4.740 0.007 0.000 0.192 110 N C 0.081 175.589 175.510 -0.003 0.000 1.357 110 N CA -0.652 52.407 53.050 0.016 0.000 1.069 110 N CB -0.655 37.838 38.487 0.010 0.000 1.596 110 N HN 0.049 nan 8.380 nan 0.000 0.588 111 Y N 1.339 121.571 120.300 -0.114 0.000 2.097 111 Y HA -0.221 4.332 4.550 0.005 0.000 0.282 111 Y C 1.883 177.729 175.900 -0.090 0.000 1.152 111 Y CA 2.115 60.128 58.100 -0.145 0.000 1.136 111 Y CB 0.194 38.546 38.460 -0.179 0.000 0.975 111 Y HN 0.361 nan 8.280 nan 0.000 0.498 112 E N 0.284 120.554 120.200 0.117 0.000 2.038 112 E HA -0.204 4.150 4.350 0.007 0.000 0.195 112 E C 2.289 178.874 176.600 -0.026 0.000 1.000 112 E CA 1.735 58.168 56.400 0.056 0.000 0.803 112 E CB -0.691 29.055 29.700 0.078 0.000 0.750 112 E HN 0.545 nan 8.360 nan 0.000 0.448 113 A N -0.057 122.752 122.820 -0.017 0.000 2.021 113 A HA 0.145 4.469 4.320 0.007 0.000 0.216 113 A C 2.212 179.776 177.584 -0.033 0.000 1.163 113 A CA 1.259 53.284 52.037 -0.019 0.000 0.676 113 A CB -0.411 18.588 19.000 -0.002 0.000 0.818 113 A HN 0.309 nan 8.150 nan 0.000 0.453 114 G N -0.778 107.988 108.800 -0.057 0.000 2.986 114 G HA2 0.028 3.992 3.960 0.007 0.000 0.213 114 G HA3 0.028 3.992 3.960 0.007 0.000 0.213 114 G C 1.339 176.198 174.900 -0.068 0.000 1.156 114 G CA 0.650 45.725 45.100 -0.042 0.000 0.763 114 G HN 0.515 nan 8.290 nan 0.000 0.547 115 K N 0.898 121.182 120.400 -0.193 0.000 2.063 115 K HA -0.135 4.189 4.320 0.007 0.000 0.208 115 K C 1.740 178.307 176.600 -0.054 0.000 1.048 115 K CA 1.715 57.858 56.287 -0.239 0.000 0.928 115 K CB -0.042 32.161 32.500 -0.495 0.000 0.713 115 K HN 0.099 nan 8.250 nan 0.000 0.442 116 D N 1.009 121.386 120.400 -0.039 0.000 2.097 116 D HA -0.160 4.484 4.640 0.007 0.000 0.195 116 D C 1.564 177.886 176.300 0.037 0.000 0.989 116 D CA 1.137 55.139 54.000 0.004 0.000 0.827 116 D CB -0.290 40.508 40.800 -0.002 0.000 0.966 116 D HN 0.295 nan 8.370 nan 0.000 0.456 117 D N -0.380 120.045 120.400 0.042 0.000 2.178 117 D HA -0.143 4.501 4.640 0.007 0.000 0.202 117 D C 1.926 178.274 176.300 0.080 0.000 0.974 117 D CA 0.487 54.517 54.000 0.050 0.000 0.841 117 D CB -0.276 40.551 40.800 0.045 0.000 0.953 117 D HN 0.288 nan 8.370 nan 0.000 0.478 118 Y N 1.475 121.769 120.300 -0.009 0.000 2.163 118 Y HA -0.214 4.340 4.550 0.007 0.000 0.288 118 Y C 2.272 178.200 175.900 0.048 0.000 1.136 118 Y CA 1.161 59.274 58.100 0.021 0.000 1.147 118 Y CB -0.260 38.202 38.460 0.003 0.000 0.987 118 Y HN -0.232 nan 8.280 nan 0.000 0.509 119 V N 0.885 120.931 119.914 0.221 0.000 2.407 119 V HA -0.317 3.807 4.120 0.007 0.000 0.248 119 V C 2.154 178.284 176.094 0.060 0.000 1.055 119 V CA 2.242 64.635 62.300 0.155 0.000 1.049 119 V CB -0.554 31.345 31.823 0.127 0.000 0.662 119 V HN 0.372 nan 8.190 nan 0.000 0.455 120 K N 0.349 120.770 120.400 0.035 0.000 2.148 120 K HA -0.036 4.288 4.320 0.007 0.000 0.204 120 K C 2.110 178.704 176.600 -0.010 0.000 1.050 120 K CA 1.399 57.695 56.287 0.015 0.000 0.942 120 K CB -0.276 32.232 32.500 0.013 0.000 0.724 120 K HN 0.481 nan 8.250 nan 0.000 0.446 121 A N 1.045 123.834 122.820 -0.052 0.000 2.169 121 A HA -0.024 4.300 4.320 0.007 0.000 0.212 121 A C 1.908 179.420 177.584 -0.120 0.000 1.153 121 A CA 0.308 52.291 52.037 -0.089 0.000 0.756 121 A CB -0.200 18.724 19.000 -0.127 0.000 0.813 121 A HN 0.136 nan 8.150 nan 0.000 0.471 122 L N 0.740 121.890 121.223 -0.121 0.000 2.012 122 L HA -0.067 4.277 4.340 0.007 0.000 0.210 122 L C -0.718 176.154 176.870 0.004 0.000 1.073 122 L CA 2.419 57.203 54.840 -0.094 0.000 0.748 122 L CB -1.290 40.780 42.059 0.019 0.000 0.891 122 L HN 0.141 nan 8.230 nan 0.000 0.431 123 P HA -0.152 nan 4.420 nan 0.000 0.216 123 P C 1.537 178.931 177.300 0.156 0.000 1.157 123 P CA 1.954 65.198 63.100 0.240 0.000 0.880 123 P CB -0.397 31.417 31.700 0.191 0.000 0.791 124 G N -0.819 108.012 108.800 0.052 0.000 2.471 124 G HA2 -0.217 3.747 3.960 0.007 0.000 0.219 124 G HA3 -0.217 3.747 3.960 0.007 0.000 0.219 124 G C 1.485 176.345 174.900 -0.067 0.000 1.125 124 G CA 0.468 45.567 45.100 -0.002 0.000 0.775 124 G HN 0.256 nan 8.290 nan 0.000 0.548 125 Q N -0.427 119.322 119.800 -0.085 0.000 2.354 125 Q HA 0.241 4.585 4.340 0.007 0.000 0.203 125 Q C 2.501 178.441 176.000 -0.100 0.000 0.933 125 Q CA 0.280 56.020 55.803 -0.106 0.000 0.901 125 Q CB 0.199 28.864 28.738 -0.122 0.000 1.007 125 Q HN 0.494 nan 8.270 nan 0.000 0.495 126 L N 0.066 121.201 121.223 -0.147 0.000 2.354 126 L HA 0.037 4.381 4.340 0.007 0.000 0.212 126 L C 2.408 179.006 176.870 -0.453 0.000 1.091 126 L CA 0.364 55.074 54.840 -0.217 0.000 0.828 126 L CB -0.192 41.645 42.059 -0.371 0.000 0.973 126 L HN 0.084 nan 8.230 nan 0.000 0.461 127 K N 0.915 121.019 120.400 -0.492 0.000 2.113 127 K HA -0.195 4.129 4.320 0.007 0.000 0.208 127 K C -0.546 175.861 176.600 -0.321 0.000 1.047 127 K CA 1.582 57.627 56.287 -0.402 0.000 0.928 127 K CB -0.699 31.765 32.500 -0.061 0.000 0.716 127 K HN 0.150 nan 8.250 nan 0.000 0.446 128 P HA -0.162 nan 4.420 nan 0.000 0.216 128 P C 0.709 177.691 177.300 -0.531 0.000 1.150 128 P CA 1.364 64.168 63.100 -0.493 0.000 0.843 128 P CB -0.037 31.250 31.700 -0.689 0.000 0.787 129 F N -0.490 119.323 119.950 -0.228 0.000 2.234 129 F HA -0.091 4.439 4.527 0.006 0.000 0.299 129 F C 2.429 178.078 175.800 -0.252 0.000 1.087 129 F CA 1.092 58.951 58.000 -0.234 0.000 1.340 129 F CB -1.181 37.676 39.000 -0.239 0.000 1.031 129 F HN -0.036 nan 8.300 nan 0.000 0.500 130 E N 0.344 120.464 120.200 -0.133 0.000 2.072 130 E HA -0.145 4.209 4.350 0.007 0.000 0.191 130 E C 2.043 178.595 176.600 -0.080 0.000 0.985 130 E CA 2.006 58.344 56.400 -0.102 0.000 0.801 130 E CB -0.469 29.194 29.700 -0.061 0.000 0.750 130 E HN 0.219 nan 8.360 nan 0.000 0.452 131 T N 1.002 115.495 114.554 -0.101 0.000 2.746 131 T HA -0.121 4.232 4.350 0.007 0.000 0.267 131 T C 1.810 176.454 174.700 -0.094 0.000 1.039 131 T CA 1.372 63.420 62.100 -0.086 0.000 1.142 131 T CB -0.284 68.522 68.868 -0.103 0.000 0.866 131 T HN 0.122 nan 8.240 nan 0.000 0.444 132 L N 0.275 121.426 121.223 -0.120 0.000 2.017 132 L HA -0.069 4.275 4.340 0.007 0.000 0.208 132 L C 2.537 179.345 176.870 -0.104 0.000 1.073 132 L CA 1.187 55.964 54.840 -0.105 0.000 0.745 132 L CB -0.557 41.442 42.059 -0.100 0.000 0.894 132 L HN 0.253 nan 8.230 nan 0.000 0.432 133 L N -0.418 120.723 121.223 -0.137 0.000 2.046 133 L HA -0.225 4.119 4.340 0.007 0.000 0.208 133 L C 2.877 179.686 176.870 -0.101 0.000 1.077 133 L CA 1.663 56.404 54.840 -0.165 0.000 0.747 133 L CB -0.542 41.373 42.059 -0.240 0.000 0.896 133 L HN 0.427 nan 8.230 nan 0.000 0.432 134 S N -1.036 114.619 115.700 -0.075 0.000 2.440 134 S HA -0.257 4.217 4.470 0.007 0.000 0.238 134 S C 1.738 176.312 174.600 -0.043 0.000 1.010 134 S CA 1.094 59.265 58.200 -0.048 0.000 0.972 134 S CB -0.285 62.896 63.200 -0.032 0.000 0.774 134 S HN 0.505 nan 8.310 nan 0.000 0.501 135 Q N 0.692 120.462 119.800 -0.049 0.000 2.425 135 Q HA 0.269 4.613 4.340 0.007 0.000 0.204 135 Q C -0.068 175.912 176.000 -0.033 0.000 0.933 135 Q CA 0.094 55.873 55.803 -0.039 0.000 0.939 135 Q CB 0.100 28.813 28.738 -0.042 0.000 1.044 135 Q HN 0.639 nan 8.270 nan 0.000 0.513 136 N N 0.446 119.123 118.700 -0.038 0.000 2.573 136 N HA 0.028 4.772 4.740 0.007 0.000 0.262 136 N C -1.159 174.336 175.510 -0.026 0.000 1.029 136 N CA -0.164 52.871 53.050 -0.025 0.000 0.882 136 N CB 0.538 39.014 38.487 -0.019 0.000 1.204 136 N HN -0.126 nan 8.380 nan 0.000 0.519 137 Q N 2.437 122.226 119.800 -0.017 0.000 2.468 137 Q HA -0.172 4.172 4.340 0.007 0.000 0.289 137 Q C 0.773 176.756 176.000 -0.029 0.000 1.299 137 Q CA 1.222 57.014 55.803 -0.019 0.000 0.838 137 Q CB -2.170 26.559 28.738 -0.015 0.000 1.195 137 Q HN 1.164 nan 8.270 nan 0.000 0.456 138 G N -1.258 107.525 108.800 -0.029 0.000 2.212 138 G HA2 -0.134 3.830 3.960 0.007 0.000 0.267 138 G HA3 -0.134 3.830 3.960 0.007 0.000 0.267 138 G C 0.966 175.842 174.900 -0.040 0.000 1.002 138 G CA 1.209 46.291 45.100 -0.030 0.000 0.729 138 G HN 1.778 nan 8.290 nan 0.000 0.517 139 G N -0.944 107.822 108.800 -0.056 0.000 2.155 139 G HA2 -0.334 3.630 3.960 0.007 0.000 0.257 139 G HA3 -0.334 3.630 3.960 0.007 0.000 0.257 139 G C 1.192 176.050 174.900 -0.071 0.000 0.983 139 G CA 1.390 46.442 45.100 -0.079 0.000 0.676 139 G HN 0.827 nan 8.290 nan 0.000 0.528 140 K N -0.103 120.256 120.400 -0.068 0.000 2.296 140 K HA 0.020 4.344 4.320 0.007 0.000 0.200 140 K C 2.272 178.786 176.600 -0.143 0.000 1.048 140 K CA 1.827 58.067 56.287 -0.078 0.000 0.966 140 K CB -0.076 32.388 32.500 -0.061 0.000 0.754 140 K HN 0.734 nan 8.250 nan 0.000 0.466 141 T N -2.101 112.339 114.554 -0.190 0.000 3.257 141 T HA 0.270 4.624 4.350 0.007 0.000 0.176 141 T C 0.449 174.772 174.700 -0.628 0.000 0.892 141 T CA -0.386 61.446 62.100 -0.447 0.000 1.147 141 T CB -0.118 68.552 68.868 -0.331 0.000 1.840 141 T HN -0.115 nan 8.240 nan 0.000 0.375 142 F N -0.428 119.555 119.950 0.055 0.000 2.613 142 F HA 0.645 5.176 4.527 0.006 0.000 0.342 142 F C 1.314 177.104 175.800 -0.017 0.000 1.066 142 F CA -1.616 56.435 58.000 0.086 0.000 1.002 142 F CB 1.287 40.304 39.000 0.028 0.000 1.319 142 F HN 0.199 nan 8.300 nan 0.000 0.495 143 I N 0.174 120.839 120.570 0.158 0.000 2.500 143 I HA 0.043 4.217 4.170 0.007 0.000 0.252 143 I C -0.445 175.671 176.117 -0.002 0.000 1.142 143 I CA 1.015 62.286 61.300 -0.048 0.000 1.451 143 I CB 0.297 38.223 38.000 -0.124 0.000 1.093 143 I HN 0.125 nan 8.210 nan 0.000 0.430 144 V N 1.255 121.195 119.914 0.043 0.000 2.525 144 V HA 0.671 4.795 4.120 0.007 0.000 0.299 144 V C 0.370 176.497 176.094 0.054 0.000 1.034 144 V CA -0.117 62.195 62.300 0.020 0.000 0.863 144 V CB 0.652 32.464 31.823 -0.019 0.000 0.999 144 V HN 0.596 nan 8.190 nan 0.000 0.423 145 G N 4.766 113.599 108.800 0.055 0.000 2.562 145 G HA2 -0.190 3.774 3.960 0.007 0.000 0.250 145 G HA3 -0.190 3.774 3.960 0.007 0.000 0.250 145 G C -0.018 174.963 174.900 0.136 0.000 1.269 145 G CA 0.396 45.537 45.100 0.068 0.000 0.919 145 G HN 0.665 nan 8.290 nan 0.000 0.574 146 D N 1.306 121.783 120.400 0.128 0.000 2.431 146 D HA 0.220 4.864 4.640 0.007 0.000 0.213 146 D C 0.940 177.385 176.300 0.242 0.000 1.130 146 D CA 0.631 54.757 54.000 0.209 0.000 0.834 146 D CB 0.721 41.593 40.800 0.119 0.000 0.985 146 D HN 0.543 nan 8.370 nan 0.000 0.504 147 Q N 0.231 120.020 119.800 -0.017 0.000 2.456 147 Q HA 0.423 4.767 4.340 0.007 0.000 0.283 147 Q C -0.592 174.788 176.000 -1.034 0.000 1.084 147 Q CA -0.880 54.639 55.803 -0.474 0.000 0.801 147 Q CB 2.952 31.554 28.738 -0.227 0.000 1.434 147 Q HN 0.057 nan 8.270 nan 0.000 0.419 148 I N 1.703 121.363 120.570 -1.517 0.000 2.692 148 I HA 0.050 4.224 4.170 0.007 0.000 0.284 148 I C -0.251 175.569 176.117 -0.495 0.000 1.159 148 I CA 0.581 61.194 61.300 -1.147 0.000 1.423 148 I CB 0.560 38.070 38.000 -0.816 0.000 1.380 148 I HN 0.747 nan 8.210 nan 0.000 0.580 149 S N 5.455 120.925 115.700 -0.383 0.000 2.600 149 S HA 0.333 4.807 4.470 0.007 0.000 0.300 149 S C 0.601 175.041 174.600 -0.267 0.000 1.087 149 S CA -0.723 57.310 58.200 -0.278 0.000 0.965 149 S CB 1.328 64.327 63.200 -0.335 0.000 1.089 149 S HN 0.676 nan 8.310 nan 0.000 0.496 150 F N 0.809 120.680 119.950 -0.133 0.000 2.154 150 F HA 0.061 4.592 4.527 0.006 0.000 0.301 150 F C 2.168 177.940 175.800 -0.046 0.000 1.087 150 F CA 1.087 59.072 58.000 -0.026 0.000 1.274 150 F CB -1.213 37.678 39.000 -0.183 0.000 1.009 150 F HN 0.656 nan 8.300 nan 0.000 0.485 151 A N 0.507 122.699 122.820 -1.047 0.000 2.019 151 A HA -0.173 4.151 4.320 0.007 0.000 0.219 151 A C 2.157 179.573 177.584 -0.280 0.000 1.164 151 A CA 1.694 53.349 52.037 -0.637 0.000 0.644 151 A CB -0.894 17.663 19.000 -0.739 0.000 0.805 151 A HN 0.643 nan 8.150 nan 0.000 0.449 152 E N -1.451 118.566 120.200 -0.304 0.000 2.152 152 E HA -0.164 4.190 4.350 0.007 0.000 0.192 152 E C 1.549 177.981 176.600 -0.280 0.000 0.983 152 E CA 1.128 57.383 56.400 -0.243 0.000 0.818 152 E CB -0.248 29.299 29.700 -0.256 0.000 0.758 152 E HN 0.839 nan 8.360 nan 0.000 0.467 153 Y N 0.796 121.037 120.300 -0.098 0.000 2.242 153 Y HA -0.143 4.411 4.550 0.006 0.000 0.291 153 Y C 2.272 178.125 175.900 -0.078 0.000 1.137 153 Y CA 0.967 59.011 58.100 -0.093 0.000 1.181 153 Y CB -0.330 38.068 38.460 -0.103 0.000 0.989 153 Y HN 0.046 nan 8.280 nan 0.000 0.527 154 N N 0.438 119.181 118.700 0.071 0.000 2.171 154 N HA -0.136 4.607 4.740 0.007 0.000 0.184 154 N C 1.781 177.255 175.510 -0.059 0.000 1.021 154 N CA 0.858 53.917 53.050 0.016 0.000 0.854 154 N CB -0.410 38.094 38.487 0.028 0.000 0.994 154 N HN 0.304 nan 8.380 nan 0.000 0.426 155 L N 0.239 121.392 121.223 -0.118 0.000 2.093 155 L HA 0.023 4.367 4.340 0.007 0.000 0.208 155 L C 2.033 178.820 176.870 -0.138 0.000 1.085 155 L CA 1.225 55.935 54.840 -0.216 0.000 0.755 155 L CB -0.906 41.012 42.059 -0.234 0.000 0.904 155 L HN 0.230 nan 8.230 nan 0.000 0.435 156 L N -0.173 120.998 121.223 -0.086 0.000 2.046 156 L HA -0.216 4.128 4.340 0.007 0.000 0.208 156 L C 2.136 178.994 176.870 -0.020 0.000 1.077 156 L CA 2.306 57.101 54.840 -0.075 0.000 0.747 156 L CB -0.967 41.023 42.059 -0.114 0.000 0.896 156 L HN 0.517 nan 8.230 nan 0.000 0.432 157 D N -1.120 119.286 120.400 0.010 0.000 2.117 157 D HA -0.240 4.404 4.640 0.007 0.000 0.197 157 D C 2.150 178.454 176.300 0.007 0.000 0.987 157 D CA 1.321 55.351 54.000 0.050 0.000 0.829 157 D CB -0.145 40.698 40.800 0.072 0.000 0.961 157 D HN 0.287 nan 8.370 nan 0.000 0.460 158 L N 0.106 121.309 121.223 -0.034 0.000 2.079 158 L HA -0.070 4.274 4.340 0.007 0.000 0.210 158 L C 2.092 178.996 176.870 0.055 0.000 1.081 158 L CA 1.470 56.295 54.840 -0.025 0.000 0.752 158 L CB -0.394 41.600 42.059 -0.108 0.000 0.896 158 L HN 0.210 nan 8.230 nan 0.000 0.433 159 L N -1.698 119.514 121.223 -0.018 0.000 2.072 159 L HA -0.196 4.148 4.340 0.007 0.000 0.205 159 L C 2.451 179.368 176.870 0.078 0.000 1.079 159 L CA 0.985 55.838 54.840 0.022 0.000 0.752 159 L CB -0.551 41.504 42.059 -0.006 0.000 0.906 159 L HN 0.260 nan 8.230 nan 0.000 0.436 160 L N 0.291 121.548 121.223 0.056 0.000 2.046 160 L HA -0.217 4.127 4.340 0.007 0.000 0.208 160 L C 2.559 179.468 176.870 0.064 0.000 1.077 160 L CA 1.492 56.377 54.840 0.075 0.000 0.747 160 L CB -0.509 41.611 42.059 0.102 0.000 0.896 160 L HN 0.371 nan 8.230 nan 0.000 0.432 161 I N -3.796 116.777 120.570 0.005 0.000 2.617 161 I HA -0.188 3.986 4.170 0.007 0.000 0.256 161 I C 2.137 178.177 176.117 -0.129 0.000 1.167 161 I CA 1.259 62.503 61.300 -0.094 0.000 1.469 161 I CB -0.554 37.279 38.000 -0.278 0.000 1.098 161 I HN 0.163 nan 8.210 nan 0.000 0.436 162 H N 1.372 120.423 119.070 -0.031 0.000 2.470 162 H HA 0.044 4.604 4.556 0.006 0.000 0.289 162 H C 1.992 177.382 175.328 0.103 0.000 1.033 162 H CA 1.364 57.455 56.048 0.072 0.000 1.331 162 H CB 0.092 29.901 29.762 0.078 0.000 1.414 162 H HN 0.438 nan 8.280 nan 0.000 0.545 163 E N -0.117 120.181 120.200 0.164 0.000 2.204 163 E HA -0.108 4.246 4.350 0.007 0.000 0.194 163 E C 1.927 178.590 176.600 0.105 0.000 0.989 163 E CA 0.841 57.319 56.400 0.132 0.000 0.824 163 E CB 0.208 29.972 29.700 0.106 0.000 0.756 163 E HN 0.254 nan 8.360 nan 0.000 0.477 164 V N 1.117 121.083 119.914 0.086 0.000 2.323 164 V HA -0.206 3.918 4.120 0.007 0.000 0.244 164 V C 2.221 178.370 176.094 0.093 0.000 1.041 164 V CA 1.106 63.450 62.300 0.074 0.000 1.025 164 V CB -0.238 31.618 31.823 0.056 0.000 0.656 164 V HN 0.222 nan 8.190 nan 0.000 0.451 165 L N 0.403 121.691 121.223 0.108 0.000 2.083 165 L HA 0.137 4.481 4.340 0.007 0.000 0.209 165 L C 1.133 178.086 176.870 0.139 0.000 1.083 165 L CA 2.044 56.966 54.840 0.137 0.000 0.752 165 L CB -0.284 41.862 42.059 0.145 0.000 0.899 165 L HN 0.258 nan 8.230 nan 0.000 0.433 166 A N -0.732 122.179 122.820 0.153 0.000 3.007 166 A HA 0.568 4.892 4.320 0.007 0.000 0.314 166 A C -2.572 175.087 177.584 0.126 0.000 1.153 166 A CA -1.025 51.097 52.037 0.143 0.000 0.780 166 A CB -0.213 18.897 19.000 0.184 0.000 1.258 166 A HN 0.049 nan 8.150 nan 0.000 0.460 167 P HA 0.209 nan 4.420 nan 0.000 0.263 167 P C 1.273 178.621 177.300 0.081 0.000 1.168 167 P CA 2.438 65.588 63.100 0.083 0.000 0.759 167 P CB 0.624 32.362 31.700 0.064 0.000 0.782 168 G N 2.149 110.997 108.800 0.080 0.000 2.179 168 G HA2 -0.374 3.590 3.960 0.007 0.000 0.260 168 G HA3 -0.374 3.590 3.960 0.007 0.000 0.260 168 G C 1.116 176.070 174.900 0.091 0.000 0.977 168 G CA 0.217 45.360 45.100 0.071 0.000 0.641 168 G HN 0.741 nan 8.290 nan 0.000 0.533 169 C N -0.953 118.426 119.300 0.131 0.000 2.430 169 C HA 0.424 4.887 4.460 0.007 0.000 0.288 169 C C 2.314 177.461 174.990 0.262 0.000 1.448 169 C CA 1.143 60.270 59.018 0.181 0.000 1.784 169 C CB -0.935 26.930 27.740 0.208 0.000 1.776 169 C HN 0.289 nan 8.230 nan 0.000 0.547 170 L N 0.752 122.107 121.223 0.221 0.000 2.513 170 L HA 0.197 4.541 4.340 0.007 0.000 0.222 170 L C 2.004 178.986 176.870 0.187 0.000 1.096 170 L CA 1.187 56.205 54.840 0.297 0.000 0.857 170 L CB -0.782 41.397 42.059 0.200 0.000 1.026 170 L HN 0.120 nan 8.230 nan 0.000 0.469 171 D N 0.874 121.321 120.400 0.077 0.000 2.170 171 D HA -0.235 4.409 4.640 0.007 0.000 0.193 171 D C 2.030 178.274 176.300 -0.093 0.000 1.004 171 D CA 1.743 55.744 54.000 0.001 0.000 0.860 171 D CB -0.010 40.785 40.800 -0.010 0.000 0.931 171 D HN 0.322 nan 8.370 nan 0.000 0.448 172 A N -0.761 121.897 122.820 -0.269 0.000 2.238 172 A HA 0.083 4.407 4.320 0.007 0.000 0.208 172 A C 0.057 177.258 177.584 -0.637 0.000 1.177 172 A CA -0.052 51.695 52.037 -0.483 0.000 0.804 172 A CB -0.270 18.340 19.000 -0.650 0.000 0.823 172 A HN 0.058 nan 8.150 nan 0.000 0.482 173 F N 0.333 120.291 119.950 0.013 0.000 2.366 173 F HA 0.314 4.845 4.527 0.007 0.000 0.357 173 F C -1.488 174.320 175.800 0.012 0.000 1.107 173 F CA -2.642 55.365 58.000 0.011 0.000 1.208 173 F CB 1.204 40.216 39.000 0.020 0.000 1.464 173 F HN 0.039 nan 8.300 nan 0.000 0.501 174 P HA -0.221 nan 4.420 nan 0.000 0.216 174 P C 1.673 179.023 177.300 0.083 0.000 1.153 174 P CA 1.340 64.485 63.100 0.076 0.000 0.858 174 P CB 0.663 32.385 31.700 0.037 0.000 0.789 175 L N -0.880 120.394 121.223 0.085 0.000 2.027 175 L HA -0.069 4.275 4.340 0.007 0.000 0.206 175 L C 2.914 179.825 176.870 0.069 0.000 1.074 175 L CA 1.487 56.354 54.840 0.046 0.000 0.745 175 L CB -1.855 40.204 42.059 -0.001 0.000 0.898 175 L HN -0.107 nan 8.230 nan 0.000 0.433 176 L N -1.475 119.804 121.223 0.094 0.000 2.046 176 L HA -0.234 4.110 4.340 0.007 0.000 0.208 176 L C 2.536 179.515 176.870 0.182 0.000 1.077 176 L CA 1.153 56.069 54.840 0.125 0.000 0.747 176 L CB -0.567 41.550 42.059 0.097 0.000 0.896 176 L HN 0.226 nan 8.230 nan 0.000 0.432 177 S N -0.109 115.683 115.700 0.154 0.000 2.359 177 S HA -0.210 4.264 4.470 0.007 0.000 0.224 177 S C 2.146 176.802 174.600 0.094 0.000 1.035 177 S CA 1.382 59.652 58.200 0.117 0.000 1.018 177 S CB -0.328 62.930 63.200 0.097 0.000 0.876 177 S HN 0.521 nan 8.310 nan 0.000 0.448 178 A N 0.153 123.027 122.820 0.090 0.000 1.969 178 A HA -0.062 4.262 4.320 0.007 0.000 0.218 178 A C 1.940 179.574 177.584 0.085 0.000 1.169 178 A CA 1.329 53.404 52.037 0.064 0.000 0.635 178 A CB -0.810 18.217 19.000 0.045 0.000 0.810 178 A HN 0.589 nan 8.150 nan 0.000 0.445 179 Y N 0.534 120.812 120.300 -0.036 0.000 2.145 179 Y HA -0.161 4.392 4.550 0.006 0.000 0.286 179 Y C 2.295 178.167 175.900 -0.047 0.000 1.145 179 Y CA 1.867 59.930 58.100 -0.060 0.000 1.148 179 Y CB -0.405 38.022 38.460 -0.055 0.000 0.981 179 Y HN 0.057 nan 8.280 nan 0.000 0.507 180 V N 0.150 120.075 119.914 0.017 0.000 2.295 180 V HA -0.274 3.850 4.120 0.007 0.000 0.246 180 V C 2.617 178.662 176.094 -0.082 0.000 1.049 180 V CA 2.060 64.310 62.300 -0.083 0.000 1.024 180 V CB -1.541 30.290 31.823 0.014 0.000 0.648 180 V HN 0.628 nan 8.190 nan 0.000 0.447 181 G N -0.766 108.017 108.800 -0.029 0.000 2.418 181 G HA2 -0.292 3.672 3.960 0.007 0.000 0.217 181 G HA3 -0.292 3.672 3.960 0.007 0.000 0.217 181 G C 1.734 176.604 174.900 -0.051 0.000 1.158 181 G CA 0.942 46.026 45.100 -0.027 0.000 0.771 181 G HN 0.413 nan 8.290 nan 0.000 0.545 182 R N -0.173 120.286 120.500 -0.069 0.000 2.070 182 R HA 0.078 4.422 4.340 0.007 0.000 0.233 182 R C 2.605 178.835 176.300 -0.116 0.000 1.137 182 R CA 1.051 57.098 56.100 -0.088 0.000 0.945 182 R CB -0.347 29.894 30.300 -0.099 0.000 0.845 182 R HN 0.380 nan 8.270 nan 0.000 0.430 183 L N 0.044 121.144 121.223 -0.204 0.000 2.056 183 L HA -0.113 4.231 4.340 0.007 0.000 0.207 183 L C 2.349 179.156 176.870 -0.106 0.000 1.078 183 L CA 1.233 55.952 54.840 -0.201 0.000 0.749 183 L CB -0.346 41.474 42.059 -0.398 0.000 0.901 183 L HN 0.199 nan 8.230 nan 0.000 0.433 184 S N 0.062 115.702 115.700 -0.101 0.000 2.469 184 S HA -0.081 4.393 4.470 0.007 0.000 0.238 184 S C 1.927 176.510 174.600 -0.028 0.000 0.998 184 S CA 0.998 59.165 58.200 -0.055 0.000 0.957 184 S CB -0.132 63.039 63.200 -0.049 0.000 0.764 184 S HN 0.485 nan 8.310 nan 0.000 0.514 185 A N 1.165 123.968 122.820 -0.028 0.000 2.178 185 A HA 0.178 4.502 4.320 0.007 0.000 0.211 185 A C 0.889 178.476 177.584 0.005 0.000 1.157 185 A CA -0.187 51.844 52.037 -0.010 0.000 0.780 185 A CB -0.053 18.938 19.000 -0.014 0.000 0.828 185 A HN 0.346 nan 8.150 nan 0.000 0.476 186 R N 0.643 121.149 120.500 0.011 0.000 2.502 186 R HA 0.104 4.448 4.340 0.007 0.000 0.292 186 R C -1.785 174.541 176.300 0.042 0.000 0.998 186 R CA -1.031 55.091 56.100 0.036 0.000 1.056 186 R CB -0.008 30.327 30.300 0.057 0.000 0.939 186 R HN 0.159 nan 8.270 nan 0.000 0.411 187 P HA -0.303 nan 4.420 nan 0.000 0.216 187 P C 0.455 177.789 177.300 0.058 0.000 1.167 187 P CA 1.680 64.806 63.100 0.044 0.000 0.933 187 P CB 0.191 31.915 31.700 0.040 0.000 0.793 188 K N -1.454 118.987 120.400 0.067 0.000 2.097 188 K HA -0.119 4.205 4.320 0.007 0.000 0.205 188 K C 2.031 178.700 176.600 0.115 0.000 1.050 188 K CA 0.945 57.283 56.287 0.086 0.000 0.938 188 K CB -0.808 31.738 32.500 0.076 0.000 0.718 188 K HN 0.043 nan 8.250 nan 0.000 0.442 189 L N 2.049 123.332 121.223 0.099 0.000 2.056 189 L HA -0.140 4.204 4.340 0.007 0.000 0.207 189 L C 2.223 179.155 176.870 0.104 0.000 1.078 189 L CA 1.789 56.699 54.840 0.118 0.000 0.749 189 L CB -0.417 41.702 42.059 0.100 0.000 0.901 189 L HN 0.025 nan 8.230 nan 0.000 0.433 190 K N -0.657 119.778 120.400 0.059 0.000 2.032 190 K HA -0.194 4.130 4.320 0.007 0.000 0.209 190 K C 1.961 178.578 176.600 0.029 0.000 1.048 190 K CA 1.492 57.794 56.287 0.025 0.000 0.927 190 K CB -0.231 32.281 32.500 0.020 0.000 0.712 190 K HN 0.424 nan 8.250 nan 0.000 0.441 191 A N 0.808 123.666 122.820 0.063 0.000 1.877 191 A HA -0.170 4.154 4.320 0.007 0.000 0.216 191 A C 2.007 179.636 177.584 0.075 0.000 1.186 191 A CA 1.405 53.480 52.037 0.063 0.000 0.620 191 A CB -0.863 18.186 19.000 0.080 0.000 0.822 191 A HN 0.523 nan 8.150 nan 0.000 0.443 192 F N 0.660 120.607 119.950 -0.005 0.000 2.095 192 F HA -0.153 4.378 4.527 0.006 0.000 0.298 192 F C 1.888 177.635 175.800 -0.089 0.000 1.104 192 F CA 1.752 59.752 58.000 0.001 0.000 1.232 192 F CB -0.320 38.695 39.000 0.025 0.000 0.987 192 F HN 0.136 nan 8.300 nan 0.000 0.475 193 L N -0.378 120.688 121.223 -0.261 0.000 2.201 193 L HA -0.145 4.199 4.340 0.007 0.000 0.212 193 L C 2.522 179.234 176.870 -0.263 0.000 1.105 193 L CA 1.030 55.528 54.840 -0.570 0.000 0.775 193 L CB -0.930 40.901 42.059 -0.381 0.000 0.913 193 L HN 0.260 nan 8.230 nan 0.000 0.440 194 A N -0.634 122.110 122.820 -0.127 0.000 2.132 194 A HA 0.034 4.358 4.320 0.007 0.000 0.213 194 A C 1.388 178.950 177.584 -0.037 0.000 1.154 194 A CA 0.432 52.444 52.037 -0.042 0.000 0.753 194 A CB -0.229 18.760 19.000 -0.019 0.000 0.826 194 A HN 0.416 nan 8.150 nan 0.000 0.469 195 S N -0.302 115.344 115.700 -0.089 0.000 2.593 195 S HA 0.312 4.786 4.470 0.007 0.000 0.269 195 S C -1.713 172.856 174.600 -0.051 0.000 1.334 195 S CA -0.759 57.399 58.200 -0.069 0.000 1.015 195 S CB 0.788 63.937 63.200 -0.085 0.000 0.912 195 S HN 0.055 nan 8.310 nan 0.000 0.541 196 P HA -0.093 nan 4.420 nan 0.000 0.216 196 P C 1.379 178.667 177.300 -0.019 0.000 1.150 196 P CA 1.182 64.272 63.100 -0.016 0.000 0.837 196 P CB 0.002 31.696 31.700 -0.010 0.000 0.786 197 E N -1.773 118.414 120.200 -0.022 0.000 2.147 197 E HA -0.261 4.093 4.350 0.007 0.000 0.199 197 E C 1.711 178.317 176.600 0.010 0.000 1.005 197 E CA 1.181 57.589 56.400 0.013 0.000 0.810 197 E CB -0.320 29.407 29.700 0.046 0.000 0.736 197 E HN 0.281 nan 8.360 nan 0.000 0.460 198 Y N -0.733 119.408 120.300 -0.266 0.000 2.314 198 Y HA 0.017 4.571 4.550 0.007 0.000 0.294 198 Y C 1.981 177.804 175.900 -0.128 0.000 1.139 198 Y CA 0.760 58.697 58.100 -0.272 0.000 1.162 198 Y CB -0.103 37.996 38.460 -0.602 0.000 1.121 198 Y HN -0.145 nan 8.280 nan 0.000 0.529 199 V N 1.588 121.510 119.914 0.014 0.000 2.490 199 V HA -0.275 3.849 4.120 0.007 0.000 0.250 199 V C 1.069 177.108 176.094 -0.092 0.000 1.061 199 V CA 2.119 64.398 62.300 -0.036 0.000 1.064 199 V CB -0.631 31.220 31.823 0.046 0.000 0.670 199 V HN 0.470 nan 8.190 nan 0.000 0.461 200 N N -0.253 118.406 118.700 -0.068 0.000 2.270 200 N HA 0.165 4.909 4.740 0.007 0.000 0.198 200 N C -0.037 175.437 175.510 -0.060 0.000 1.117 200 N CA 0.039 53.057 53.050 -0.054 0.000 0.845 200 N CB 0.434 38.904 38.487 -0.027 0.000 0.980 200 N HN 0.300 nan 8.380 nan 0.000 0.486 201 L N 2.740 123.907 121.223 -0.092 0.000 2.289 201 L HA 0.433 4.777 4.340 0.007 0.000 0.285 201 L C -2.099 174.713 176.870 -0.097 0.000 1.049 201 L CA -2.137 52.664 54.840 -0.066 0.000 0.804 201 L CB 1.006 43.042 42.059 -0.038 0.000 1.195 201 L HN -0.043 nan 8.230 nan 0.000 0.428 202 P HA 0.161 nan 4.420 nan 0.000 0.274 202 P C 1.003 178.275 177.300 -0.046 0.000 1.231 202 P CA -0.165 62.896 63.100 -0.064 0.000 0.790 202 P CB 1.112 32.780 31.700 -0.053 0.000 0.951 203 I N 0.168 120.709 120.570 -0.048 0.000 2.179 203 I HA -0.147 4.027 4.170 0.007 0.000 0.242 203 I C 1.134 177.296 176.117 0.076 0.000 1.088 203 I CA 1.482 62.784 61.300 0.003 0.000 1.357 203 I CB -0.369 37.644 38.000 0.021 0.000 1.051 203 I HN 0.386 nan 8.210 nan 0.000 0.409 204 N N -0.042 118.676 118.700 0.029 0.000 2.453 204 N HA 0.255 4.999 4.740 0.007 0.000 0.290 204 N C 0.559 176.079 175.510 0.018 0.000 1.250 204 N CA -0.141 52.941 53.050 0.054 0.000 0.815 204 N CB 1.403 39.813 38.487 -0.127 0.000 1.381 204 N HN -0.004 nan 8.380 nan 0.000 0.510 205 G N -0.278 108.598 108.800 0.127 0.000 2.920 205 G HA2 -0.137 3.827 3.960 0.007 0.000 0.208 205 G HA3 -0.137 3.827 3.960 0.007 0.000 0.208 205 G C 0.621 175.515 174.900 -0.010 0.000 1.159 205 G CA 0.133 45.255 45.100 0.037 0.000 0.784 205 G HN 0.631 nan 8.290 nan 0.000 0.535 206 N N -0.625 118.021 118.700 -0.090 0.000 2.234 206 N HA 0.202 4.946 4.740 0.007 0.000 0.227 206 N C 1.243 176.633 175.510 -0.199 0.000 1.151 206 N CA -0.159 52.807 53.050 -0.140 0.000 0.865 206 N CB -0.046 38.329 38.487 -0.186 0.000 1.066 206 N HN 0.204 nan 8.380 nan 0.000 0.515 207 G N 0.345 109.034 108.800 -0.184 0.000 2.225 207 G HA2 -0.322 3.642 3.960 0.007 0.000 0.267 207 G HA3 -0.322 3.642 3.960 0.007 0.000 0.267 207 G C -0.439 174.302 174.900 -0.265 0.000 1.024 207 G CA 0.485 45.475 45.100 -0.184 0.000 0.784 207 G HN 0.514 nan 8.290 nan 0.000 0.507 208 K N -0.272 119.908 120.400 -0.366 0.000 2.267 208 K HA 0.705 5.029 4.320 0.007 0.000 0.246 208 K C 0.355 176.724 176.600 -0.385 0.000 0.954 208 K CA -0.604 55.362 56.287 -0.536 0.000 0.824 208 K CB 1.647 33.656 32.500 -0.818 0.000 1.167 208 K HN 0.604 nan 8.250 nan 0.000 0.431 209 Q N 0.000 119.611 119.800 -0.314 0.000 2.315 209 Q HA 0.000 4.344 4.340 0.007 0.000 0.214 209 Q CA 0.000 55.768 55.803 -0.058 0.000 1.022 209 Q CB 0.000 28.718 28.738 -0.033 0.000 1.108 209 Q HN 0.000 nan 8.270 nan 0.000 0.481