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 20gs_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 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 0.000 177.130 177.300 -0.283 0.000 1.155 2 P CA 0.000 62.930 63.100 -0.283 0.000 0.800 2 P CB 0.000 31.439 31.700 -0.435 0.000 0.726 3 Y N 1.146 121.419 120.300 -0.044 0.000 2.387 3 Y HA 0.705 5.257 4.550 0.003 0.000 0.336 3 Y C 0.316 176.101 175.900 -0.192 0.000 1.067 3 Y CA -0.468 57.523 58.100 -0.182 0.000 1.114 3 Y CB 2.042 40.534 38.460 0.054 0.000 1.208 3 Y HN -0.252 nan 8.280 nan 0.000 0.458 4 T N 2.362 116.726 114.554 -0.318 0.000 3.071 4 T HA 0.458 4.810 4.350 0.003 0.000 0.311 4 T C -1.317 173.225 174.700 -0.264 0.000 1.042 4 T CA -0.737 61.267 62.100 -0.160 0.000 1.028 4 T CB 1.226 70.006 68.868 -0.147 0.000 1.068 4 T HN 0.527 nan 8.240 nan 0.000 0.451 5 V N 2.052 121.990 119.914 0.040 0.000 2.495 5 V HA 0.881 5.003 4.120 0.003 0.000 0.298 5 V C -1.002 175.147 176.094 0.092 0.000 1.031 5 V CA -0.594 61.764 62.300 0.097 0.000 0.871 5 V CB 1.542 33.476 31.823 0.185 0.000 0.988 5 V HN 0.688 nan 8.190 nan 0.000 0.432 6 V N 7.723 127.668 119.914 0.051 0.000 2.334 6 V HA 0.621 4.742 4.120 0.003 0.000 0.281 6 V C -0.620 175.499 176.094 0.042 0.000 1.016 6 V CA -0.305 62.009 62.300 0.023 0.000 0.832 6 V CB 0.684 32.494 31.823 -0.021 0.000 0.999 6 V HN 0.984 nan 8.190 nan 0.000 0.439 7 Y N 4.245 124.431 120.300 -0.190 0.000 2.705 7 Y HA 0.669 5.220 4.550 0.003 0.000 0.332 7 Y C -0.628 175.059 175.900 -0.354 0.000 1.221 7 Y CA -1.882 56.028 58.100 -0.317 0.000 1.059 7 Y CB 1.564 39.974 38.460 -0.083 0.000 1.298 7 Y HN 0.479 nan 8.280 nan 0.000 0.459 8 F N 3.384 122.887 119.950 -0.745 0.000 2.435 8 F HA 0.324 4.853 4.527 0.003 0.000 0.316 8 F C -1.601 174.057 175.800 -0.236 0.000 1.220 8 F CA -1.650 56.040 58.000 -0.518 0.000 1.241 8 F CB -0.057 38.524 39.000 -0.698 0.000 1.234 8 F HN 0.222 nan 8.300 nan 0.000 0.569 9 P HA 0.115 nan 4.420 nan 0.000 0.226 9 P C -0.849 176.493 177.300 0.070 0.000 1.783 9 P CA 0.320 63.461 63.100 0.067 0.000 0.980 9 P CB -0.234 31.493 31.700 0.044 0.000 1.967 10 V N -1.424 118.566 119.914 0.127 0.000 3.182 10 V HA 0.493 4.614 4.120 0.003 0.000 0.308 10 V C 1.145 177.388 176.094 0.248 0.000 1.240 10 V CA -1.122 61.259 62.300 0.136 0.000 1.063 10 V CB 2.398 34.286 31.823 0.107 0.000 1.076 10 V HN -0.088 nan 8.190 nan 0.000 0.446 11 R N 0.944 121.531 120.500 0.144 0.000 2.052 11 R HA 0.354 4.696 4.340 0.003 0.000 0.224 11 R C 1.748 178.160 176.300 0.188 0.000 1.149 11 R CA 1.254 57.416 56.100 0.105 0.000 0.962 11 R CB -0.874 29.388 30.300 -0.064 0.000 0.856 11 R HN 1.393 nan 8.270 nan 0.000 0.433 12 G N 1.601 110.528 108.800 0.211 0.000 2.648 12 G HA2 -0.412 3.550 3.960 0.003 0.000 0.357 12 G HA3 -0.412 3.550 3.960 0.003 0.000 0.357 12 G C 0.416 175.382 174.900 0.109 0.000 1.342 12 G CA 0.994 46.242 45.100 0.247 0.000 0.978 12 G HN 0.413 nan 8.290 nan 0.000 0.532 13 R N -0.739 119.788 120.500 0.045 0.000 2.328 13 R HA 0.197 4.538 4.340 0.003 0.000 0.200 13 R C 1.713 177.848 176.300 -0.276 0.000 0.983 13 R CA 0.645 56.690 56.100 -0.091 0.000 1.062 13 R CB -0.435 29.835 30.300 -0.050 0.000 0.956 13 R HN 0.355 nan 8.270 nan 0.000 0.479 14 C N -0.790 118.295 119.300 -0.358 0.000 3.188 14 C HA 0.287 4.749 4.460 0.003 0.000 0.315 14 C C 2.560 177.478 174.990 -0.121 0.000 1.285 14 C CA 0.002 58.818 59.018 -0.337 0.000 1.729 14 C CB 0.061 27.515 27.740 -0.476 0.000 2.257 14 C HN 0.587 nan 8.230 nan 0.000 0.645 15 A N 1.282 124.092 122.820 -0.017 0.000 1.873 15 A HA -0.106 4.216 4.320 0.003 0.000 0.218 15 A C 2.345 179.983 177.584 0.090 0.000 1.193 15 A CA 2.451 54.556 52.037 0.114 0.000 0.629 15 A CB -1.024 18.056 19.000 0.133 0.000 0.826 15 A HN 0.587 nan 8.150 nan 0.000 0.447 16 A N 0.205 123.036 122.820 0.019 0.000 1.865 16 A HA -0.046 4.276 4.320 0.003 0.000 0.217 16 A C 2.169 179.658 177.584 -0.158 0.000 1.191 16 A CA 1.917 53.951 52.037 -0.005 0.000 0.623 16 A CB -0.976 18.034 19.000 0.016 0.000 0.826 16 A HN 1.142 nan 8.150 nan 0.000 0.444 17 L N -2.047 119.033 121.223 -0.239 0.000 2.191 17 L HA -0.025 4.317 4.340 0.003 0.000 0.212 17 L C 2.191 178.723 176.870 -0.563 0.000 1.103 17 L CA 2.065 56.661 54.840 -0.406 0.000 0.769 17 L CB -0.590 41.214 42.059 -0.426 0.000 0.908 17 L HN 0.184 nan 8.230 nan 0.000 0.438 18 R N -0.353 119.867 120.500 -0.467 0.000 2.090 18 R HA 0.085 4.427 4.340 0.003 0.000 0.228 18 R C 2.291 178.092 176.300 -0.832 0.000 1.110 18 R CA 1.693 57.396 56.100 -0.661 0.000 0.973 18 R CB -0.377 29.843 30.300 -0.135 0.000 0.869 18 R HN 0.395 nan 8.270 nan 0.000 0.440 19 M N 0.294 119.592 119.600 -0.504 0.000 2.159 19 M HA -0.159 4.323 4.480 0.003 0.000 0.263 19 M C 2.249 178.094 176.300 -0.758 0.000 1.063 19 M CA 1.396 56.425 55.300 -0.452 0.000 1.110 19 M CB -0.181 32.409 32.600 -0.016 0.000 1.374 19 M HN 0.220 nan 8.290 nan 0.000 0.411 20 L N 0.406 121.018 121.223 -1.018 0.000 2.017 20 L HA -0.227 4.115 4.340 0.003 0.000 0.208 20 L C 2.183 178.547 176.870 -0.843 0.000 1.073 20 L CA 1.442 55.436 54.840 -1.410 0.000 0.745 20 L CB -0.145 41.331 42.059 -0.971 0.000 0.894 20 L HN 0.263 nan 8.230 nan 0.000 0.432 21 L N -0.688 120.082 121.223 -0.756 0.000 2.056 21 L HA -0.156 4.186 4.340 0.003 0.000 0.207 21 L C 2.771 179.437 176.870 -0.340 0.000 1.078 21 L CA 0.986 55.481 54.840 -0.575 0.000 0.749 21 L CB -0.806 40.737 42.059 -0.860 0.000 0.901 21 L HN 0.344 nan 8.230 nan 0.000 0.433 22 A N 0.395 122.944 122.820 -0.452 0.000 1.834 22 A HA -0.342 3.980 4.320 0.003 0.000 0.216 22 A C 1.980 179.494 177.584 -0.118 0.000 1.203 22 A CA 2.354 54.270 52.037 -0.202 0.000 0.621 22 A CB -1.035 17.636 19.000 -0.549 0.000 0.841 22 A HN 0.435 nan 8.150 nan 0.000 0.446 23 D N -1.532 118.764 120.400 -0.174 0.000 2.190 23 D HA -0.168 4.474 4.640 0.003 0.000 0.200 23 D C 1.907 178.200 176.300 -0.011 0.000 0.992 23 D CA 1.386 55.371 54.000 -0.025 0.000 0.854 23 D CB 0.030 40.901 40.800 0.117 0.000 0.936 23 D HN 0.328 nan 8.370 nan 0.000 0.462 24 Q N -0.669 119.077 119.800 -0.091 0.000 2.451 24 Q HA 0.151 4.493 4.340 0.003 0.000 0.206 24 Q C 1.172 177.175 176.000 0.005 0.000 0.947 24 Q CA 0.864 56.643 55.803 -0.039 0.000 0.937 24 Q CB 0.465 29.146 28.738 -0.094 0.000 1.025 24 Q HN 0.384 nan 8.270 nan 0.000 0.511 25 G N 1.622 110.432 108.800 0.017 0.000 2.289 25 G HA2 -0.198 3.764 3.960 0.003 0.000 0.280 25 G HA3 -0.198 3.764 3.960 0.003 0.000 0.280 25 G C -0.232 174.728 174.900 0.100 0.000 1.089 25 G CA -0.034 45.104 45.100 0.062 0.000 0.939 25 G HN 0.133 nan 8.290 nan 0.000 0.499 26 Q N -0.257 119.626 119.800 0.138 0.000 2.306 26 Q HA 0.653 4.995 4.340 0.003 0.000 0.265 26 Q C -0.027 176.204 176.000 0.385 0.000 1.022 26 Q CA -0.485 55.461 55.803 0.239 0.000 0.853 26 Q CB 1.982 30.869 28.738 0.247 0.000 1.327 26 Q HN 0.261 nan 8.270 nan 0.000 0.449 27 S N 1.744 117.658 115.700 0.356 0.000 2.541 27 S HA 0.686 5.158 4.470 0.003 0.000 0.283 27 S C -0.786 174.117 174.600 0.505 0.000 1.196 27 S CA -0.688 57.700 58.200 0.312 0.000 1.062 27 S CB 0.477 63.750 63.200 0.123 0.000 1.009 27 S HN 0.555 nan 8.310 nan 0.000 0.502 28 W N 2.215 123.582 121.300 0.110 0.000 3.137 28 W HA 0.737 5.399 4.660 0.003 0.000 0.324 28 W C -1.440 175.107 176.519 0.047 0.000 1.253 28 W CA -1.099 56.313 57.345 0.113 0.000 1.183 28 W CB 0.673 30.211 29.460 0.130 0.000 1.424 28 W HN 0.532 nan 8.180 nan 0.000 0.566 29 K N 1.660 122.133 120.400 0.120 0.000 2.207 29 K HA 0.442 4.764 4.320 0.003 0.000 0.255 29 K C -0.692 175.959 176.600 0.086 0.000 0.941 29 K CA -0.282 55.984 56.287 -0.035 0.000 0.825 29 K CB 1.735 34.226 32.500 -0.016 0.000 1.119 29 K HN 0.482 nan 8.250 nan 0.000 0.430 30 E N 2.751 122.961 120.200 0.017 0.000 2.179 30 E HA 0.179 4.531 4.350 0.003 0.000 0.275 30 E C -0.957 175.679 176.600 0.061 0.000 0.945 30 E CA -0.532 55.938 56.400 0.117 0.000 0.792 30 E CB 1.825 31.596 29.700 0.119 0.000 1.125 30 E HN 0.584 nan 8.360 nan 0.000 0.397 31 E N 1.988 122.228 120.200 0.066 0.000 2.207 31 E HA 0.241 4.593 4.350 0.003 0.000 0.250 31 E C -0.707 175.907 176.600 0.023 0.000 0.890 31 E CA -0.457 55.961 56.400 0.029 0.000 0.749 31 E CB 1.824 31.530 29.700 0.011 0.000 1.193 31 E HN 0.161 nan 8.360 nan 0.000 0.423 32 V N 3.245 123.171 119.914 0.021 0.000 2.637 32 V HA 0.070 4.192 4.120 0.003 0.000 0.296 32 V C 0.297 176.373 176.094 -0.030 0.000 1.046 32 V CA -0.210 62.093 62.300 0.005 0.000 1.066 32 V CB 1.202 33.039 31.823 0.022 0.000 0.968 32 V HN 0.358 nan 8.190 nan 0.000 0.483 33 V N 4.381 124.233 119.914 -0.103 0.000 2.417 33 V HA 0.388 4.510 4.120 0.003 0.000 0.291 33 V C 0.309 176.394 176.094 -0.014 0.000 1.024 33 V CA -0.369 61.868 62.300 -0.105 0.000 0.861 33 V CB 2.130 33.761 31.823 -0.319 0.000 0.985 33 V HN 1.018 nan 8.190 nan 0.000 0.436 34 T N 3.340 117.934 114.554 0.067 0.000 2.909 34 T HA 0.170 4.522 4.350 0.003 0.000 0.286 34 T C 1.145 175.951 174.700 0.175 0.000 1.002 34 T CA -0.247 61.916 62.100 0.104 0.000 1.074 34 T CB 1.881 70.793 68.868 0.075 0.000 0.984 34 T HN 0.458 nan 8.240 nan 0.000 0.495 35 V N 1.641 121.648 119.914 0.156 0.000 2.909 35 V HA -0.189 3.933 4.120 0.003 0.000 0.265 35 V C 1.828 178.032 176.094 0.184 0.000 1.128 35 V CA 2.013 64.416 62.300 0.173 0.000 1.149 35 V CB -0.603 31.272 31.823 0.087 0.000 0.725 35 V HN 0.890 nan 8.190 nan 0.000 0.511 36 E N -1.113 119.174 120.200 0.146 0.000 2.110 36 E HA -0.053 4.299 4.350 0.003 0.000 0.193 36 E C 2.182 178.862 176.600 0.135 0.000 0.950 36 E CA 1.088 57.557 56.400 0.116 0.000 0.840 36 E CB -0.067 29.677 29.700 0.073 0.000 0.809 36 E HN 0.609 nan 8.360 nan 0.000 0.465 37 T N 1.462 116.101 114.554 0.142 0.000 2.597 37 T HA -0.261 4.091 4.350 0.003 0.000 0.267 37 T C 1.266 176.085 174.700 0.199 0.000 1.053 37 T CA 1.478 63.661 62.100 0.139 0.000 1.165 37 T CB -0.602 68.346 68.868 0.134 0.000 0.863 37 T HN 0.390 nan 8.240 nan 0.000 0.427 38 W N 1.957 123.291 121.300 0.057 0.000 2.285 38 W HA -0.279 4.383 4.660 0.003 0.000 0.333 38 W C 2.279 178.838 176.519 0.066 0.000 1.290 38 W CA 1.718 59.116 57.345 0.088 0.000 1.234 38 W CB -0.395 29.186 29.460 0.202 0.000 1.154 38 W HN 0.381 nan 8.180 nan 0.000 0.463 39 Q N 0.077 119.987 119.800 0.184 0.000 2.522 39 Q HA -0.259 4.083 4.340 0.003 0.000 0.216 39 Q C 1.834 177.817 176.000 -0.028 0.000 0.986 39 Q CA 1.501 57.322 55.803 0.029 0.000 0.901 39 Q CB -0.520 28.274 28.738 0.094 0.000 0.954 39 Q HN 0.608 nan 8.270 nan 0.000 0.502 40 E N 0.149 120.338 120.200 -0.018 0.000 2.347 40 E HA -0.117 4.234 4.350 0.003 0.000 0.196 40 E C 1.308 177.860 176.600 -0.081 0.000 1.008 40 E CA 1.017 57.399 56.400 -0.030 0.000 0.852 40 E CB 0.064 29.762 29.700 -0.003 0.000 0.783 40 E HN 0.347 nan 8.360 nan 0.000 0.505 41 G N 0.415 109.118 108.800 -0.162 0.000 2.336 41 G HA2 -0.387 3.575 3.960 0.003 0.000 0.233 41 G HA3 -0.387 3.575 3.960 0.003 0.000 0.233 41 G C 1.381 176.161 174.900 -0.200 0.000 1.053 41 G CA 0.580 45.555 45.100 -0.209 0.000 0.625 41 G HN 0.376 nan 8.290 nan 0.000 0.511 42 S N 0.664 116.289 115.700 -0.125 0.000 2.353 42 S HA 0.002 4.474 4.470 0.003 0.000 0.222 42 S C 2.271 176.814 174.600 -0.096 0.000 1.035 42 S CA 1.512 59.660 58.200 -0.087 0.000 1.025 42 S CB -0.358 62.818 63.200 -0.040 0.000 0.902 42 S HN 0.467 nan 8.310 nan 0.000 0.440 43 L N 1.502 122.671 121.223 -0.090 0.000 1.932 43 L HA -0.209 4.133 4.340 0.003 0.000 0.217 43 L C 2.640 179.405 176.870 -0.174 0.000 1.077 43 L CA 1.860 56.690 54.840 -0.017 0.000 0.765 43 L CB -0.471 41.703 42.059 0.191 0.000 0.888 43 L HN 0.282 nan 8.230 nan 0.000 0.433 44 K N -0.297 119.659 120.400 -0.740 0.000 2.071 44 K HA -0.336 3.986 4.320 0.003 0.000 0.217 44 K C 1.900 178.326 176.600 -0.289 0.000 1.054 44 K CA 2.148 57.925 56.287 -0.849 0.000 0.937 44 K CB -0.356 31.455 32.500 -1.149 0.000 0.719 44 K HN 0.423 nan 8.250 nan 0.000 0.454 45 A N 0.446 123.115 122.820 -0.251 0.000 1.986 45 A HA -0.209 4.113 4.320 0.003 0.000 0.220 45 A C 2.075 179.605 177.584 -0.091 0.000 1.171 45 A CA 2.484 54.434 52.037 -0.144 0.000 0.640 45 A CB -0.691 18.236 19.000 -0.123 0.000 0.811 45 A HN 0.639 nan 8.150 nan 0.000 0.451 46 S N -2.036 113.634 115.700 -0.051 0.000 2.501 46 S HA 0.034 4.506 4.470 0.003 0.000 0.220 46 S C 0.655 175.269 174.600 0.024 0.000 0.997 46 S CA 0.231 58.431 58.200 0.001 0.000 0.919 46 S CB -0.921 62.309 63.200 0.049 0.000 0.778 46 S HN 0.440 nan 8.310 nan 0.000 0.523 47 C N 3.329 122.661 119.300 0.053 0.000 2.540 47 C HA 0.333 4.795 4.460 0.003 0.000 0.377 47 C C 1.907 176.670 174.990 -0.378 0.000 1.274 47 C CA -0.833 58.202 59.018 0.028 0.000 1.718 47 C CB -1.008 26.940 27.740 0.346 0.000 2.391 47 C HN 0.594 nan 8.230 nan 0.000 0.565 48 L N 4.234 124.889 121.223 -0.947 0.000 2.095 48 L HA -0.246 4.096 4.340 0.003 0.000 0.229 48 L C 1.436 177.825 176.870 -0.802 0.000 1.097 48 L CA 2.424 56.702 54.840 -0.938 0.000 0.813 48 L CB -0.462 40.819 42.059 -1.297 0.000 0.907 48 L HN 0.786 nan 8.230 nan 0.000 0.445 49 Y N -0.756 119.398 120.300 -0.244 0.000 2.555 49 Y HA 0.458 5.008 4.550 0.000 0.000 0.259 49 Y C 1.584 177.500 175.900 0.028 0.000 1.179 49 Y CA -0.061 58.001 58.100 -0.065 0.000 1.230 49 Y CB -0.141 38.311 38.460 -0.013 0.000 1.146 49 Y HN 0.242 nan 8.280 nan 0.000 0.526 50 G N 0.882 109.736 108.800 0.091 0.000 2.221 50 G HA2 -0.271 3.691 3.960 0.003 0.000 0.265 50 G HA3 -0.271 3.691 3.960 0.003 0.000 0.265 50 G C -0.126 175.055 174.900 0.468 0.000 1.041 50 G CA 0.240 45.446 45.100 0.176 0.000 0.807 50 G HN 0.430 nan 8.290 nan 0.000 0.502 51 Q N -1.691 118.421 119.800 0.520 0.000 2.462 51 Q HA 0.751 5.093 4.340 0.003 0.000 0.285 51 Q C -0.286 175.990 176.000 0.460 0.000 1.035 51 Q CA -0.928 55.202 55.803 0.544 0.000 0.799 51 Q CB 2.025 30.988 28.738 0.376 0.000 1.452 51 Q HN 0.237 nan 8.270 nan 0.000 0.404 52 L N 1.937 123.311 121.223 0.252 0.000 2.313 52 L HA 0.653 4.995 4.340 0.003 0.000 0.268 52 L C -2.111 174.975 176.870 0.360 0.000 1.010 52 L CA -2.045 52.902 54.840 0.179 0.000 0.814 52 L CB 1.423 43.291 42.059 -0.319 0.000 1.304 52 L HN 0.472 nan 8.230 nan 0.000 0.441 53 P HA 0.104 nan 4.420 nan 0.000 0.272 53 P C -1.520 175.832 177.300 0.088 0.000 1.230 53 P CA -0.337 62.853 63.100 0.150 0.000 0.788 53 P CB 1.054 32.704 31.700 -0.084 0.000 0.949 54 K N 1.604 122.002 120.400 -0.004 0.000 2.371 54 K HA 0.537 4.859 4.320 0.003 0.000 0.251 54 K C -1.999 174.559 176.600 -0.070 0.000 0.934 54 K CA -0.729 55.423 56.287 -0.225 0.000 0.798 54 K CB 1.430 33.791 32.500 -0.231 0.000 1.204 54 K HN 0.406 nan 8.250 nan 0.000 0.427 55 F N 2.110 121.890 119.950 -0.284 0.000 2.588 55 F HA 0.367 4.896 4.527 0.002 0.000 0.310 55 F C -1.412 174.304 175.800 -0.139 0.000 1.082 55 F CA -0.432 57.470 58.000 -0.163 0.000 0.929 55 F CB 2.237 41.141 39.000 -0.159 0.000 1.254 55 F HN 0.501 nan 8.300 nan 0.000 0.455 56 Q N 3.870 123.301 119.800 -0.615 0.000 2.337 56 Q HA 0.303 4.645 4.340 0.003 0.000 0.270 56 Q C -1.934 173.857 176.000 -0.349 0.000 1.043 56 Q CA -0.981 54.621 55.803 -0.333 0.000 0.794 56 Q CB 2.558 31.162 28.738 -0.224 0.000 1.281 56 Q HN 0.471 nan 8.270 nan 0.000 0.446 57 D N 1.719 122.094 120.400 -0.040 0.000 2.420 57 D HA 0.355 4.997 4.640 0.003 0.000 0.255 57 D C 0.650 176.967 176.300 0.027 0.000 1.185 57 D CA 0.573 54.636 54.000 0.106 0.000 0.904 57 D CB 0.925 41.961 40.800 0.394 0.000 1.102 57 D HN 0.740 nan 8.370 nan 0.000 0.534 58 G N 4.616 113.391 108.800 -0.041 0.000 2.651 58 G HA2 -0.345 3.617 3.960 0.003 0.000 0.315 58 G HA3 -0.345 3.617 3.960 0.003 0.000 0.315 58 G C 0.711 175.598 174.900 -0.021 0.000 1.258 58 G CA 0.631 45.710 45.100 -0.035 0.000 1.002 58 G HN 0.633 nan 8.290 nan 0.000 0.551 59 D N 0.772 121.170 120.400 -0.005 0.000 2.352 59 D HA 0.097 4.739 4.640 0.003 0.000 0.232 59 D C 0.976 177.279 176.300 0.005 0.000 1.055 59 D CA 0.272 54.272 54.000 -0.001 0.000 0.891 59 D CB 0.310 41.113 40.800 0.005 0.000 0.897 59 D HN 0.352 nan 8.370 nan 0.000 0.529 60 L N 1.048 122.275 121.223 0.006 0.000 2.322 60 L HA 0.301 4.643 4.340 0.003 0.000 0.281 60 L C -0.833 176.030 176.870 -0.012 0.000 1.014 60 L CA -0.168 54.672 54.840 0.001 0.000 0.815 60 L CB 2.032 44.087 42.059 -0.006 0.000 1.247 60 L HN -0.188 nan 8.230 nan 0.000 0.421 61 T N 5.136 119.684 114.554 -0.010 0.000 2.792 61 T HA 0.598 4.950 4.350 0.003 0.000 0.280 61 T C -0.710 173.970 174.700 -0.034 0.000 0.990 61 T CA -0.486 61.588 62.100 -0.043 0.000 0.960 61 T CB 1.695 70.544 68.868 -0.031 0.000 0.939 61 T HN 0.156 nan 8.240 nan 0.000 0.439 62 L N 3.012 124.181 121.223 -0.089 0.000 2.370 62 L HA 0.661 5.003 4.340 0.003 0.000 0.266 62 L C -0.965 175.791 176.870 -0.190 0.000 1.002 62 L CA -1.155 53.661 54.840 -0.039 0.000 0.818 62 L CB 1.371 43.403 42.059 -0.044 0.000 1.325 62 L HN 0.643 nan 8.230 nan 0.000 0.418 63 Y N 0.431 120.792 120.300 0.102 0.000 2.630 63 Y HA 0.663 5.216 4.550 0.005 0.000 0.337 63 Y C -0.434 175.528 175.900 0.103 0.000 1.051 63 Y CA -0.836 57.349 58.100 0.140 0.000 1.121 63 Y CB 1.317 39.914 38.460 0.228 0.000 1.299 63 Y HN 0.498 nan 8.280 nan 0.000 0.498 64 Q N -0.444 119.505 119.800 0.248 0.000 3.062 64 Q HA -0.131 4.211 4.340 0.003 0.000 0.085 64 Q C 0.704 176.703 176.000 -0.000 0.000 1.615 64 Q CA 0.592 56.458 55.803 0.104 0.000 0.328 64 Q CB -0.925 27.855 28.738 0.071 0.000 0.592 64 Q HN 0.987 nan 8.270 nan 0.000 0.321 65 S N 1.664 117.344 115.700 -0.034 0.000 2.365 65 S HA -0.206 4.266 4.470 0.003 0.000 0.225 65 S C 1.228 175.744 174.600 -0.139 0.000 1.039 65 S CA 1.578 59.713 58.200 -0.107 0.000 1.033 65 S CB -0.078 63.070 63.200 -0.086 0.000 0.887 65 S HN 0.661 nan 8.310 nan 0.000 0.447 66 N N 1.375 120.019 118.700 -0.094 0.000 2.244 66 N HA -0.033 4.709 4.740 0.003 0.000 0.183 66 N C 1.696 177.094 175.510 -0.187 0.000 1.016 66 N CA 1.560 54.537 53.050 -0.122 0.000 0.866 66 N CB -0.919 37.540 38.487 -0.047 0.000 0.980 66 N HN 0.481 nan 8.380 nan 0.000 0.430 67 T N 1.584 116.063 114.554 -0.124 0.000 2.821 67 T HA 0.061 4.413 4.350 0.003 0.000 0.267 67 T C 2.135 176.725 174.700 -0.183 0.000 1.046 67 T CA 0.547 62.581 62.100 -0.109 0.000 1.139 67 T CB -0.020 68.834 68.868 -0.024 0.000 0.871 67 T HN 0.142 nan 8.240 nan 0.000 0.454 68 I N 0.521 120.939 120.570 -0.254 0.000 2.202 68 I HA -0.079 4.093 4.170 0.003 0.000 0.242 68 I C 2.248 178.086 176.117 -0.464 0.000 1.091 68 I CA 0.990 62.032 61.300 -0.430 0.000 1.368 68 I CB -0.326 37.313 38.000 -0.601 0.000 1.058 68 I HN 0.160 nan 8.210 nan 0.000 0.410 69 L N 0.129 121.087 121.223 -0.442 0.000 2.012 69 L HA -0.249 4.093 4.340 0.003 0.000 0.210 69 L C 2.796 179.171 176.870 -0.825 0.000 1.073 69 L CA 1.572 56.104 54.840 -0.513 0.000 0.748 69 L CB -0.464 41.376 42.059 -0.365 0.000 0.891 69 L HN 0.160 nan 8.230 nan 0.000 0.431 70 R N -1.484 118.473 120.500 -0.905 0.000 2.096 70 R HA -0.211 4.131 4.340 0.003 0.000 0.235 70 R C 2.313 178.363 176.300 -0.416 0.000 1.127 70 R CA 1.453 56.965 56.100 -0.981 0.000 0.968 70 R CB -0.394 29.601 30.300 -0.508 0.000 0.861 70 R HN 0.373 nan 8.270 nan 0.000 0.440 71 H N 0.425 119.288 119.070 -0.345 0.000 2.319 71 H HA -0.116 4.442 4.556 0.004 0.000 0.299 71 H C 1.681 176.895 175.328 -0.190 0.000 1.092 71 H CA 1.589 57.518 56.048 -0.199 0.000 1.302 71 H CB -0.061 29.581 29.762 -0.201 0.000 1.373 71 H HN -0.012 nan 8.280 nan 0.000 0.497 72 L N 0.113 121.112 121.223 -0.373 0.000 2.046 72 L HA -0.034 4.308 4.340 0.003 0.000 0.208 72 L C 2.801 179.527 176.870 -0.241 0.000 1.077 72 L CA 1.918 56.541 54.840 -0.362 0.000 0.747 72 L CB -1.497 40.307 42.059 -0.425 0.000 0.896 72 L HN 0.563 nan 8.230 nan 0.000 0.432 73 G N -1.261 107.403 108.800 -0.226 0.000 2.446 73 G HA2 -0.321 3.641 3.960 0.003 0.000 0.217 73 G HA3 -0.321 3.641 3.960 0.003 0.000 0.217 73 G C 1.921 176.872 174.900 0.084 0.000 1.168 73 G CA 0.855 45.937 45.100 -0.030 0.000 0.771 73 G HN 0.294 nan 8.290 nan 0.000 0.551 74 R N 0.094 120.648 120.500 0.089 0.000 2.075 74 R HA -0.080 4.262 4.340 0.003 0.000 0.232 74 R C 2.959 179.255 176.300 -0.006 0.000 1.126 74 R CA 2.044 58.229 56.100 0.141 0.000 0.963 74 R CB -0.348 30.016 30.300 0.107 0.000 0.858 74 R HN 0.518 nan 8.270 nan 0.000 0.435 75 T N -1.644 112.827 114.554 -0.137 0.000 2.937 75 T HA -0.008 4.344 4.350 0.003 0.000 0.260 75 T C 1.548 176.225 174.700 -0.039 0.000 1.051 75 T CA 0.393 62.424 62.100 -0.114 0.000 1.141 75 T CB 0.047 68.787 68.868 -0.213 0.000 0.879 75 T HN 0.041 nan 8.240 nan 0.000 0.459 76 L N 1.347 122.545 121.223 -0.042 0.000 2.558 76 L HA 0.443 4.785 4.340 0.003 0.000 0.225 76 L C 1.813 178.690 176.870 0.013 0.000 1.128 76 L CA 0.746 55.581 54.840 -0.008 0.000 0.868 76 L CB -1.020 41.019 42.059 -0.033 0.000 1.006 76 L HN 0.703 nan 8.230 nan 0.000 0.454 77 G N 0.430 109.249 108.800 0.032 0.000 2.204 77 G HA2 -0.233 3.729 3.960 0.003 0.000 0.244 77 G HA3 -0.233 3.729 3.960 0.003 0.000 0.244 77 G C 0.212 175.147 174.900 0.059 0.000 1.062 77 G CA 0.205 45.336 45.100 0.052 0.000 0.798 77 G HN 0.309 nan 8.290 nan 0.000 0.496 78 L N -0.927 120.351 121.223 0.091 0.000 2.892 78 L HA 0.469 4.811 4.340 0.003 0.000 0.251 78 L C 0.106 177.067 176.870 0.151 0.000 1.339 78 L CA -0.768 54.115 54.840 0.072 0.000 0.900 78 L CB 0.354 42.456 42.059 0.070 0.000 1.246 78 L HN 0.141 nan 8.230 nan 0.000 0.524 79 Y N 1.264 121.603 120.300 0.066 0.000 2.685 79 Y HA 0.535 5.086 4.550 0.003 0.000 0.257 79 Y C 0.808 176.723 175.900 0.024 0.000 1.053 79 Y CA -0.604 57.557 58.100 0.101 0.000 1.106 79 Y CB 0.862 39.416 38.460 0.157 0.000 1.193 79 Y HN 0.420 nan 8.280 nan 0.000 0.602 80 G N 1.526 110.426 108.800 0.167 0.000 2.758 80 G HA2 -0.276 3.686 3.960 0.003 0.000 0.686 80 G HA3 -0.276 3.686 3.960 0.003 0.000 0.686 80 G C 0.560 175.497 174.900 0.062 0.000 1.389 80 G CA -0.146 45.008 45.100 0.091 0.000 0.845 80 G HN 0.489 nan 8.290 nan 0.000 0.572 81 K N -0.359 120.062 120.400 0.036 0.000 2.393 81 K HA 0.333 4.655 4.320 0.003 0.000 0.193 81 K C 0.465 177.073 176.600 0.013 0.000 1.026 81 K CA 1.303 57.605 56.287 0.024 0.000 1.064 81 K CB 0.240 32.753 32.500 0.022 0.000 0.833 81 K HN 0.908 nan 8.250 nan 0.000 0.521 82 D N -1.230 119.175 120.400 0.008 0.000 2.665 82 D HA -0.008 4.633 4.640 0.003 0.000 0.287 82 D C 0.258 176.546 176.300 -0.019 0.000 1.266 82 D CA -0.778 53.218 54.000 -0.007 0.000 0.830 82 D CB 0.645 41.443 40.800 -0.003 0.000 1.356 82 D HN -0.089 nan 8.370 nan 0.000 0.437 83 Q N -0.663 119.118 119.800 -0.032 0.000 2.152 83 Q HA -0.262 4.080 4.340 0.003 0.000 0.206 83 Q C 1.731 177.717 176.000 -0.022 0.000 0.985 83 Q CA 1.927 57.704 55.803 -0.044 0.000 0.863 83 Q CB -0.058 28.657 28.738 -0.039 0.000 0.904 83 Q HN 0.579 nan 8.270 nan 0.000 0.422 84 Q N 0.656 120.451 119.800 -0.009 0.000 2.050 84 Q HA -0.194 4.148 4.340 0.003 0.000 0.202 84 Q C 1.747 177.754 176.000 0.011 0.000 0.980 84 Q CA 1.314 57.117 55.803 0.001 0.000 0.840 84 Q CB 0.191 28.929 28.738 0.000 0.000 0.898 84 Q HN 0.388 nan 8.270 nan 0.000 0.424 85 E N -0.351 119.859 120.200 0.017 0.000 2.106 85 E HA -0.164 4.188 4.350 0.003 0.000 0.192 85 E C 1.902 178.540 176.600 0.064 0.000 0.984 85 E CA 0.682 57.100 56.400 0.031 0.000 0.806 85 E CB -0.081 29.638 29.700 0.032 0.000 0.750 85 E HN 0.428 nan 8.360 nan 0.000 0.458 86 A N 1.754 124.614 122.820 0.066 0.000 1.908 86 A HA -0.160 4.162 4.320 0.003 0.000 0.218 86 A C 2.422 180.103 177.584 0.161 0.000 1.181 86 A CA 1.829 53.939 52.037 0.122 0.000 0.627 86 A CB -0.604 18.318 19.000 -0.131 0.000 0.818 86 A HN 0.291 nan 8.150 nan 0.000 0.445 87 A N -0.588 122.274 122.820 0.070 0.000 1.969 87 A HA 0.042 4.364 4.320 0.003 0.000 0.218 87 A C 2.110 179.733 177.584 0.066 0.000 1.169 87 A CA 1.434 53.513 52.037 0.069 0.000 0.635 87 A CB -0.477 18.541 19.000 0.030 0.000 0.810 87 A HN 0.487 nan 8.150 nan 0.000 0.445 88 L N -1.039 120.211 121.223 0.045 0.000 2.209 88 L HA -0.052 4.290 4.340 0.003 0.000 0.207 88 L C 2.393 179.265 176.870 0.004 0.000 1.094 88 L CA 0.401 55.251 54.840 0.017 0.000 0.790 88 L CB -0.475 41.584 42.059 0.001 0.000 0.932 88 L HN 0.188 nan 8.230 nan 0.000 0.447 89 V N -0.002 119.917 119.914 0.009 0.000 2.295 89 V HA -0.297 3.825 4.120 0.003 0.000 0.246 89 V C 2.189 178.231 176.094 -0.087 0.000 1.049 89 V CA 1.913 64.143 62.300 -0.116 0.000 1.024 89 V CB -0.427 31.312 31.823 -0.140 0.000 0.648 89 V HN 0.410 nan 8.190 nan 0.000 0.447 90 D N -0.577 119.891 120.400 0.114 0.000 2.087 90 D HA -0.230 4.412 4.640 0.003 0.000 0.192 90 D C 2.120 178.482 176.300 0.103 0.000 0.993 90 D CA 1.726 55.840 54.000 0.189 0.000 0.828 90 D CB -0.320 40.619 40.800 0.231 0.000 0.968 90 D HN 0.319 nan 8.370 nan 0.000 0.448 91 M N 0.306 119.946 119.600 0.066 0.000 2.108 91 M HA -0.205 4.277 4.480 0.003 0.000 0.257 91 M C 1.993 178.315 176.300 0.037 0.000 1.071 91 M CA 1.221 56.543 55.300 0.036 0.000 1.093 91 M CB 0.087 32.691 32.600 0.006 0.000 1.345 91 M HN -0.096 nan 8.290 nan 0.000 0.403 92 V N 0.146 120.078 119.914 0.030 0.000 2.358 92 V HA -0.259 3.863 4.120 0.003 0.000 0.246 92 V C 1.865 178.037 176.094 0.130 0.000 1.047 92 V CA 2.150 64.502 62.300 0.086 0.000 1.035 92 V CB -1.071 30.775 31.823 0.039 0.000 0.658 92 V HN 0.550 nan 8.190 nan 0.000 0.452 93 N N 0.417 119.158 118.700 0.068 0.000 2.120 93 N HA -0.184 4.558 4.740 0.003 0.000 0.188 93 N C 1.460 177.049 175.510 0.133 0.000 1.024 93 N CA 1.581 54.700 53.050 0.115 0.000 0.852 93 N CB -0.167 38.452 38.487 0.220 0.000 1.003 93 N HN 0.438 nan 8.380 nan 0.000 0.424 94 D N -0.879 119.593 120.400 0.120 0.000 2.123 94 D HA -0.077 4.565 4.640 0.003 0.000 0.196 94 D C 1.876 178.246 176.300 0.117 0.000 0.992 94 D CA 1.351 55.413 54.000 0.102 0.000 0.833 94 D CB -0.865 39.981 40.800 0.077 0.000 0.954 94 D HN 0.434 nan 8.370 nan 0.000 0.455 95 G N 0.496 109.382 108.800 0.144 0.000 2.418 95 G HA2 -0.201 3.761 3.960 0.003 0.000 0.217 95 G HA3 -0.201 3.761 3.960 0.003 0.000 0.217 95 G C 1.857 176.960 174.900 0.340 0.000 1.158 95 G CA 0.776 45.999 45.100 0.205 0.000 0.771 95 G HN 0.233 nan 8.290 nan 0.000 0.545 96 V N 0.997 121.089 119.914 0.297 0.000 2.287 96 V HA -0.193 3.928 4.120 0.003 0.000 0.248 96 V C 2.696 178.856 176.094 0.109 0.000 1.053 96 V CA 2.393 64.753 62.300 0.099 0.000 1.027 96 V CB -0.405 31.421 31.823 0.005 0.000 0.646 96 V HN 0.486 nan 8.190 nan 0.000 0.447 97 E N 0.331 120.601 120.200 0.116 0.000 2.160 97 E HA -0.235 4.117 4.350 0.003 0.000 0.195 97 E C 1.778 178.451 176.600 0.123 0.000 0.991 97 E CA 1.522 57.987 56.400 0.108 0.000 0.810 97 E CB -0.375 29.380 29.700 0.092 0.000 0.742 97 E HN 0.578 nan 8.360 nan 0.000 0.466 98 D N -0.571 119.906 120.400 0.130 0.000 2.117 98 D HA -0.131 4.511 4.640 0.003 0.000 0.197 98 D C 1.774 178.166 176.300 0.153 0.000 0.987 98 D CA 0.816 54.890 54.000 0.124 0.000 0.829 98 D CB -0.194 40.670 40.800 0.106 0.000 0.961 98 D HN 0.229 nan 8.370 nan 0.000 0.460 99 L N 0.859 122.187 121.223 0.175 0.000 2.109 99 L HA 0.007 4.349 4.340 0.003 0.000 0.207 99 L C 2.233 179.282 176.870 0.299 0.000 1.086 99 L CA 1.377 56.342 54.840 0.210 0.000 0.760 99 L CB -0.445 41.707 42.059 0.154 0.000 0.910 99 L HN -0.139 nan 8.230 nan 0.000 0.437 100 R N -1.192 119.452 120.500 0.239 0.000 2.091 100 R HA -0.231 4.111 4.340 0.003 0.000 0.238 100 R C 2.597 179.077 176.300 0.300 0.000 1.136 100 R CA 1.843 58.105 56.100 0.270 0.000 0.959 100 R CB -0.932 29.474 30.300 0.176 0.000 0.856 100 R HN 0.621 nan 8.270 nan 0.000 0.437 101 C N 1.258 120.690 119.300 0.220 0.000 2.413 101 C HA -0.071 4.391 4.460 0.003 0.000 0.276 101 C C 2.200 177.317 174.990 0.211 0.000 1.248 101 C CA 1.245 60.374 59.018 0.185 0.000 1.742 101 C CB -0.609 27.211 27.740 0.134 0.000 2.017 101 C HN 0.499 nan 8.230 nan 0.000 0.481 102 K N -1.017 119.541 120.400 0.265 0.000 2.155 102 K HA -0.108 4.214 4.320 0.003 0.000 0.203 102 K C 1.951 178.775 176.600 0.374 0.000 1.052 102 K CA 1.446 57.920 56.287 0.311 0.000 0.948 102 K CB -0.550 32.161 32.500 0.353 0.000 0.728 102 K HN 0.705 nan 8.250 nan 0.000 0.448 103 Y N 2.342 122.812 120.300 0.283 0.000 2.114 103 Y HA -0.188 4.365 4.550 0.005 0.000 0.284 103 Y C 1.895 177.798 175.900 0.006 0.000 1.143 103 Y CA 1.257 59.411 58.100 0.090 0.000 1.135 103 Y CB -0.361 38.163 38.460 0.106 0.000 0.980 103 Y HN -0.122 nan 8.280 nan 0.000 0.499 104 I N -0.370 120.223 120.570 0.038 0.000 2.264 104 I HA -0.339 3.833 4.170 0.003 0.000 0.248 104 I C 2.790 178.949 176.117 0.070 0.000 1.111 104 I CA 1.793 63.109 61.300 0.027 0.000 1.382 104 I CB -0.610 37.516 38.000 0.210 0.000 1.060 104 I HN 0.334 nan 8.210 nan 0.000 0.418 105 S N 0.810 116.550 115.700 0.068 0.000 2.402 105 S HA -0.158 4.314 4.470 0.003 0.000 0.229 105 S C 1.963 176.566 174.600 0.004 0.000 1.021 105 S CA 0.999 59.241 58.200 0.070 0.000 0.974 105 S CB -0.233 63.023 63.200 0.094 0.000 0.800 105 S HN 0.343 nan 8.310 nan 0.000 0.484 106 L N 1.839 122.998 121.223 -0.106 0.000 1.961 106 L HA 0.018 4.360 4.340 0.003 0.000 0.210 106 L C 2.133 178.915 176.870 -0.147 0.000 1.072 106 L CA 1.748 56.473 54.840 -0.192 0.000 0.749 106 L CB -0.760 40.998 42.059 -0.501 0.000 0.889 106 L HN 0.260 nan 8.230 nan 0.000 0.432 107 I N -0.565 119.826 120.570 -0.298 0.000 2.113 107 I HA -0.346 3.826 4.170 0.003 0.000 0.242 107 I C 2.359 178.268 176.117 -0.346 0.000 1.064 107 I CA 1.956 63.040 61.300 -0.360 0.000 1.320 107 I CB -1.491 36.019 38.000 -0.816 0.000 1.028 107 I HN 0.353 nan 8.210 nan 0.000 0.406 108 Y N -0.287 119.940 120.300 -0.122 0.000 2.457 108 Y HA 0.066 4.619 4.550 0.005 0.000 0.263 108 Y C 2.292 178.164 175.900 -0.047 0.000 1.164 108 Y CA 0.351 58.399 58.100 -0.087 0.000 1.274 108 Y CB -0.174 38.231 38.460 -0.091 0.000 1.097 108 Y HN 0.056 nan 8.280 nan 0.000 0.523 109 T N -0.583 114.028 114.554 0.094 0.000 3.114 109 T HA 0.052 4.404 4.350 0.003 0.000 0.240 109 T C 0.241 174.969 174.700 0.047 0.000 0.983 109 T CA 0.588 62.727 62.100 0.066 0.000 1.151 109 T CB -0.035 68.868 68.868 0.058 0.000 0.974 109 T HN 0.424 nan 8.240 nan 0.000 0.442 110 N N 0.192 118.914 118.700 0.038 0.000 2.732 110 N HA 0.244 4.986 4.740 0.003 0.000 0.235 110 N C -0.062 175.462 175.510 0.023 0.000 1.466 110 N CA -0.510 52.560 53.050 0.035 0.000 0.751 110 N CB -0.136 38.365 38.487 0.024 0.000 1.317 110 N HN 0.096 nan 8.380 nan 0.000 0.525 111 Y N 1.422 121.671 120.300 -0.084 0.000 2.090 111 Y HA -0.061 4.490 4.550 0.002 0.000 0.274 111 Y C 1.876 177.736 175.900 -0.068 0.000 1.110 111 Y CA 1.752 59.784 58.100 -0.114 0.000 1.092 111 Y CB 0.074 38.443 38.460 -0.151 0.000 0.992 111 Y HN 0.337 nan 8.280 nan 0.000 0.479 112 E N 0.274 120.617 120.200 0.239 0.000 2.114 112 E HA -0.239 4.113 4.350 0.003 0.000 0.199 112 E C 2.073 178.678 176.600 0.007 0.000 1.008 112 E CA 1.769 58.248 56.400 0.130 0.000 0.810 112 E CB -0.489 29.289 29.700 0.130 0.000 0.739 112 E HN 0.558 nan 8.360 nan 0.000 0.456 113 A N -0.625 122.199 122.820 0.006 0.000 2.132 113 A HA 0.219 4.541 4.320 0.003 0.000 0.213 113 A C 2.005 179.578 177.584 -0.019 0.000 1.154 113 A CA 1.035 53.070 52.037 -0.003 0.000 0.753 113 A CB 0.057 19.064 19.000 0.012 0.000 0.826 113 A HN 0.286 nan 8.150 nan 0.000 0.469 114 G N -1.138 107.633 108.800 -0.049 0.000 3.228 114 G HA2 0.117 4.079 3.960 0.003 0.000 0.245 114 G HA3 0.117 4.079 3.960 0.003 0.000 0.245 114 G C 1.160 176.026 174.900 -0.056 0.000 1.051 114 G CA 0.468 45.550 45.100 -0.029 0.000 0.809 114 G HN 0.399 nan 8.290 nan 0.000 0.531 115 K N 0.732 121.022 120.400 -0.182 0.000 2.032 115 K HA -0.129 4.193 4.320 0.003 0.000 0.209 115 K C 1.731 178.306 176.600 -0.042 0.000 1.048 115 K CA 1.724 57.866 56.287 -0.241 0.000 0.927 115 K CB 0.047 32.277 32.500 -0.450 0.000 0.712 115 K HN 0.083 nan 8.250 nan 0.000 0.441 116 D N 1.004 121.390 120.400 -0.025 0.000 2.092 116 D HA -0.153 4.488 4.640 0.003 0.000 0.193 116 D C 1.499 177.827 176.300 0.048 0.000 0.994 116 D CA 1.650 55.660 54.000 0.017 0.000 0.828 116 D CB -0.502 40.303 40.800 0.008 0.000 0.963 116 D HN 0.303 nan 8.370 nan 0.000 0.450 117 D N -0.744 119.685 120.400 0.049 0.000 2.149 117 D HA -0.181 4.461 4.640 0.003 0.000 0.198 117 D C 1.822 178.171 176.300 0.081 0.000 0.990 117 D CA 0.698 54.730 54.000 0.053 0.000 0.839 117 D CB -0.422 40.407 40.800 0.048 0.000 0.948 117 D HN 0.288 nan 8.370 nan 0.000 0.460 118 Y N 1.067 121.364 120.300 -0.004 0.000 2.200 118 Y HA -0.185 4.367 4.550 0.003 0.000 0.290 118 Y C 2.132 178.059 175.900 0.044 0.000 1.137 118 Y CA 1.068 59.183 58.100 0.024 0.000 1.163 118 Y CB -0.216 38.254 38.460 0.017 0.000 0.988 118 Y HN -0.162 nan 8.280 nan 0.000 0.518 119 V N 0.339 120.397 119.914 0.240 0.000 2.427 119 V HA -0.268 3.854 4.120 0.003 0.000 0.248 119 V C 2.239 178.370 176.094 0.060 0.000 1.051 119 V CA 2.041 64.444 62.300 0.170 0.000 1.048 119 V CB -0.509 31.402 31.823 0.147 0.000 0.666 119 V HN 0.294 nan 8.190 nan 0.000 0.456 120 K N 0.230 120.654 120.400 0.041 0.000 2.063 120 K HA -0.129 4.192 4.320 0.003 0.000 0.208 120 K C 2.031 178.624 176.600 -0.012 0.000 1.048 120 K CA 1.605 57.902 56.287 0.017 0.000 0.928 120 K CB -0.321 32.189 32.500 0.015 0.000 0.713 120 K HN 0.481 nan 8.250 nan 0.000 0.442 121 A N 0.669 123.455 122.820 -0.056 0.000 2.208 121 A HA 0.034 4.356 4.320 0.003 0.000 0.209 121 A C 1.808 179.303 177.584 -0.150 0.000 1.161 121 A CA 0.288 52.265 52.037 -0.101 0.000 0.782 121 A CB -0.290 18.631 19.000 -0.132 0.000 0.816 121 A HN 0.213 nan 8.150 nan 0.000 0.477 122 L N 0.015 121.148 121.223 -0.149 0.000 1.989 122 L HA -0.119 4.223 4.340 0.003 0.000 0.211 122 L C -0.535 176.306 176.870 -0.048 0.000 1.071 122 L CA 1.839 56.590 54.840 -0.148 0.000 0.749 122 L CB -1.032 41.003 42.059 -0.040 0.000 0.890 122 L HN 0.234 nan 8.230 nan 0.000 0.431 123 P HA -0.179 nan 4.420 nan 0.000 0.216 123 P C 1.459 178.821 177.300 0.103 0.000 1.157 123 P CA 1.898 65.138 63.100 0.234 0.000 0.880 123 P CB -0.351 31.492 31.700 0.238 0.000 0.791 124 G N -0.443 108.377 108.800 0.033 0.000 2.485 124 G HA2 -0.267 3.695 3.960 0.003 0.000 0.221 124 G HA3 -0.267 3.695 3.960 0.003 0.000 0.221 124 G C 1.518 176.379 174.900 -0.065 0.000 1.115 124 G CA 0.724 45.817 45.100 -0.012 0.000 0.751 124 G HN 0.274 nan 8.290 nan 0.000 0.567 125 Q N -0.453 119.292 119.800 -0.092 0.000 2.302 125 Q HA 0.236 4.577 4.340 0.003 0.000 0.202 125 Q C 2.643 178.596 176.000 -0.078 0.000 0.936 125 Q CA 0.269 56.015 55.803 -0.094 0.000 0.886 125 Q CB 0.028 28.689 28.738 -0.129 0.000 0.986 125 Q HN 0.500 nan 8.270 nan 0.000 0.487 126 L N 0.210 121.312 121.223 -0.202 0.000 2.341 126 L HA -0.022 4.320 4.340 0.003 0.000 0.214 126 L C 2.195 178.760 176.870 -0.509 0.000 1.115 126 L CA 0.435 55.068 54.840 -0.345 0.000 0.820 126 L CB -0.164 41.499 42.059 -0.660 0.000 0.944 126 L HN 0.113 nan 8.230 nan 0.000 0.452 127 K N 0.576 120.691 120.400 -0.476 0.000 2.020 127 K HA -0.199 4.123 4.320 0.003 0.000 0.212 127 K C -0.381 176.072 176.600 -0.244 0.000 1.050 127 K CA 1.788 57.891 56.287 -0.306 0.000 0.929 127 K CB -1.158 31.302 32.500 -0.068 0.000 0.714 127 K HN 0.238 nan 8.250 nan 0.000 0.443 128 P HA -0.170 nan 4.420 nan 0.000 0.217 128 P C 0.899 177.911 177.300 -0.479 0.000 1.148 128 P CA 1.414 64.259 63.100 -0.424 0.000 0.828 128 P CB -0.044 31.300 31.700 -0.595 0.000 0.783 129 F N -0.567 119.253 119.950 -0.217 0.000 2.293 129 F HA -0.030 4.499 4.527 0.003 0.000 0.297 129 F C 2.458 178.120 175.800 -0.229 0.000 1.089 129 F CA 0.866 58.731 58.000 -0.224 0.000 1.377 129 F CB -0.974 37.879 39.000 -0.245 0.000 1.051 129 F HN -0.070 nan 8.300 nan 0.000 0.511 130 E N 0.484 120.636 120.200 -0.081 0.000 2.047 130 E HA -0.140 4.212 4.350 0.003 0.000 0.191 130 E C 2.048 178.619 176.600 -0.048 0.000 0.987 130 E CA 2.056 58.421 56.400 -0.059 0.000 0.799 130 E CB -0.579 29.112 29.700 -0.015 0.000 0.752 130 E HN 0.194 nan 8.360 nan 0.000 0.449 131 T N 0.930 115.440 114.554 -0.073 0.000 2.720 131 T HA -0.127 4.225 4.350 0.003 0.000 0.268 131 T C 1.841 176.493 174.700 -0.080 0.000 1.037 131 T CA 1.325 63.384 62.100 -0.069 0.000 1.144 131 T CB -0.344 68.469 68.868 -0.091 0.000 0.864 131 T HN 0.117 nan 8.240 nan 0.000 0.444 132 L N 0.151 121.308 121.223 -0.110 0.000 2.083 132 L HA -0.091 4.251 4.340 0.003 0.000 0.209 132 L C 2.363 179.185 176.870 -0.081 0.000 1.083 132 L CA 0.730 55.511 54.840 -0.099 0.000 0.752 132 L CB -0.348 41.645 42.059 -0.111 0.000 0.899 132 L HN 0.214 nan 8.230 nan 0.000 0.433 133 L N -0.386 120.781 121.223 -0.093 0.000 2.017 133 L HA -0.202 4.140 4.340 0.003 0.000 0.208 133 L C 2.897 179.731 176.870 -0.061 0.000 1.073 133 L CA 2.220 57.000 54.840 -0.101 0.000 0.745 133 L CB -0.960 41.019 42.059 -0.132 0.000 0.894 133 L HN 0.401 nan 8.230 nan 0.000 0.432 134 S N -1.350 114.324 115.700 -0.044 0.000 2.419 134 S HA -0.247 4.225 4.470 0.003 0.000 0.235 134 S C 1.624 176.207 174.600 -0.029 0.000 1.019 134 S CA 1.069 59.252 58.200 -0.028 0.000 0.982 134 S CB -0.594 62.596 63.200 -0.016 0.000 0.789 134 S HN 0.642 nan 8.310 nan 0.000 0.490 135 Q N 0.865 120.643 119.800 -0.036 0.000 2.444 135 Q HA 0.255 4.597 4.340 0.003 0.000 0.206 135 Q C -0.113 175.871 176.000 -0.027 0.000 0.948 135 Q CA 0.051 55.835 55.803 -0.031 0.000 0.946 135 Q CB -0.140 28.576 28.738 -0.037 0.000 1.027 135 Q HN 0.524 nan 8.270 nan 0.000 0.513 136 N N 0.756 119.438 118.700 -0.030 0.000 2.483 136 N HA 0.048 4.790 4.740 0.003 0.000 0.267 136 N C -0.946 174.550 175.510 -0.024 0.000 0.998 136 N CA -0.232 52.806 53.050 -0.022 0.000 0.918 136 N CB 0.682 39.158 38.487 -0.019 0.000 1.215 136 N HN -0.046 nan 8.380 nan 0.000 0.500 137 Q N 2.556 122.345 119.800 -0.019 0.000 2.358 137 Q HA -0.234 4.108 4.340 0.003 0.000 0.318 137 Q C 0.506 176.489 176.000 -0.029 0.000 1.243 137 Q CA 0.976 56.765 55.803 -0.023 0.000 0.949 137 Q CB -1.612 27.110 28.738 -0.027 0.000 1.224 137 Q HN 1.053 nan 8.270 nan 0.000 0.473 138 G N -1.193 107.592 108.800 -0.025 0.000 2.283 138 G HA2 -0.199 3.763 3.960 0.003 0.000 0.280 138 G HA3 -0.199 3.763 3.960 0.003 0.000 0.280 138 G C 0.665 175.549 174.900 -0.027 0.000 1.029 138 G CA 0.643 45.729 45.100 -0.024 0.000 0.840 138 G HN 1.477 nan 8.290 nan 0.000 0.505 139 G N -1.358 107.420 108.800 -0.037 0.000 2.273 139 G HA2 -0.238 3.723 3.960 0.003 0.000 0.280 139 G HA3 -0.238 3.723 3.960 0.003 0.000 0.280 139 G C 0.983 175.862 174.900 -0.035 0.000 1.047 139 G CA 1.288 46.363 45.100 -0.042 0.000 0.869 139 G HN 0.784 nan 8.290 nan 0.000 0.502 140 K N -0.669 119.696 120.400 -0.059 0.000 2.348 140 K HA 0.200 4.522 4.320 0.003 0.000 0.194 140 K C 2.271 178.769 176.600 -0.171 0.000 1.052 140 K CA 1.528 57.765 56.287 -0.083 0.000 1.004 140 K CB -0.038 32.420 32.500 -0.070 0.000 0.873 140 K HN 0.649 nan 8.250 nan 0.000 0.523 141 T N -2.060 112.360 114.554 -0.223 0.000 3.166 141 T HA 0.393 4.745 4.350 0.003 0.000 0.182 141 T C 0.493 174.756 174.700 -0.728 0.000 0.810 141 T CA -0.171 61.609 62.100 -0.534 0.000 1.441 141 T CB -0.122 68.532 68.868 -0.357 0.000 2.201 141 T HN -0.140 nan 8.240 nan 0.000 0.414 142 F N -0.826 119.161 119.950 0.062 0.000 2.712 142 F HA 0.652 5.181 4.527 0.003 0.000 0.367 142 F C 1.051 176.861 175.800 0.017 0.000 1.132 142 F CA -1.586 56.477 58.000 0.105 0.000 1.066 142 F CB 0.656 39.672 39.000 0.027 0.000 1.416 142 F HN 0.091 nan 8.300 nan 0.000 0.515 143 I N 0.453 121.141 120.570 0.197 0.000 2.830 143 I HA 0.098 4.270 4.170 0.003 0.000 0.263 143 I C -0.282 175.835 176.117 0.001 0.000 1.230 143 I CA 0.978 62.263 61.300 -0.025 0.000 1.480 143 I CB -0.113 37.831 38.000 -0.093 0.000 1.095 143 I HN 0.116 nan 8.210 nan 0.000 0.455 144 V N 0.128 120.072 119.914 0.050 0.000 2.752 144 V HA 0.670 4.792 4.120 0.003 0.000 0.302 144 V C 0.157 176.289 176.094 0.064 0.000 1.133 144 V CA -0.467 61.848 62.300 0.024 0.000 0.919 144 V CB 0.814 32.626 31.823 -0.019 0.000 1.026 144 V HN 0.452 nan 8.190 nan 0.000 0.429 145 G N 4.445 113.281 108.800 0.061 0.000 2.752 145 G HA2 -0.137 3.825 3.960 0.003 0.000 0.234 145 G HA3 -0.137 3.825 3.960 0.003 0.000 0.234 145 G C -0.043 174.948 174.900 0.152 0.000 1.367 145 G CA 0.435 45.582 45.100 0.078 0.000 0.879 145 G HN 1.320 nan 8.290 nan 0.000 0.563 146 D N -0.399 120.096 120.400 0.159 0.000 2.424 146 D HA 0.244 4.886 4.640 0.003 0.000 0.220 146 D C 0.836 177.368 176.300 0.387 0.000 1.150 146 D CA 0.742 54.886 54.000 0.240 0.000 0.831 146 D CB -0.044 40.830 40.800 0.123 0.000 0.981 146 D HN 1.019 nan 8.370 nan 0.000 0.500 147 Q N -0.649 119.297 119.800 0.244 0.000 2.397 147 Q HA 0.458 4.800 4.340 0.003 0.000 0.275 147 Q C -0.644 174.986 176.000 -0.617 0.000 1.090 147 Q CA -1.158 54.600 55.803 -0.074 0.000 0.809 147 Q CB 2.014 30.723 28.738 -0.049 0.000 1.362 147 Q HN 0.098 nan 8.270 nan 0.000 0.431 148 I N 2.122 121.911 120.570 -1.302 0.000 2.836 148 I HA 0.171 4.343 4.170 0.003 0.000 0.285 148 I C -0.426 175.381 176.117 -0.517 0.000 1.174 148 I CA 0.572 61.117 61.300 -1.260 0.000 1.405 148 I CB 0.800 38.136 38.000 -1.105 0.000 1.385 148 I HN 0.939 nan 8.210 nan 0.000 0.594 149 S N 4.784 120.239 115.700 -0.410 0.000 2.618 149 S HA 0.323 4.795 4.470 0.003 0.000 0.277 149 S C 0.521 174.987 174.600 -0.223 0.000 1.138 149 S CA -0.607 57.431 58.200 -0.270 0.000 0.844 149 S CB 1.042 64.041 63.200 -0.335 0.000 1.127 149 S HN 0.668 nan 8.310 nan 0.000 0.474 150 F N 0.537 120.429 119.950 -0.095 0.000 2.236 150 F HA 0.116 4.645 4.527 0.003 0.000 0.302 150 F C 2.106 177.887 175.800 -0.031 0.000 1.073 150 F CA 1.013 58.998 58.000 -0.024 0.000 1.336 150 F CB -1.094 37.795 39.000 -0.185 0.000 1.040 150 F HN 0.672 nan 8.300 nan 0.000 0.507 151 A N 0.418 122.811 122.820 -0.712 0.000 2.015 151 A HA -0.135 4.187 4.320 0.003 0.000 0.219 151 A C 2.016 179.515 177.584 -0.143 0.000 1.163 151 A CA 1.588 53.389 52.037 -0.392 0.000 0.646 151 A CB -0.885 17.821 19.000 -0.490 0.000 0.806 151 A HN 0.458 nan 8.150 nan 0.000 0.448 152 D N -1.000 119.299 120.400 -0.169 0.000 2.097 152 D HA -0.154 4.488 4.640 0.003 0.000 0.195 152 D C 1.659 177.891 176.300 -0.112 0.000 0.989 152 D CA 1.471 55.419 54.000 -0.087 0.000 0.827 152 D CB -0.305 40.339 40.800 -0.261 0.000 0.966 152 D HN 0.573 nan 8.370 nan 0.000 0.456 153 Y N 1.070 121.352 120.300 -0.030 0.000 2.181 153 Y HA -0.149 4.403 4.550 0.003 0.000 0.288 153 Y C 2.268 178.161 175.900 -0.013 0.000 1.146 153 Y CA 0.940 59.019 58.100 -0.035 0.000 1.164 153 Y CB -0.619 37.802 38.460 -0.065 0.000 0.982 153 Y HN -0.033 nan 8.280 nan 0.000 0.515 154 N N 0.395 119.181 118.700 0.144 0.000 2.244 154 N HA -0.138 4.604 4.740 0.003 0.000 0.183 154 N C 1.745 177.268 175.510 0.023 0.000 1.016 154 N CA 0.834 53.933 53.050 0.082 0.000 0.866 154 N CB -0.345 38.198 38.487 0.093 0.000 0.980 154 N HN 0.344 nan 8.380 nan 0.000 0.430 155 L N 0.166 121.389 121.223 0.001 0.000 2.072 155 L HA 0.072 4.414 4.340 0.003 0.000 0.205 155 L C 2.081 178.958 176.870 0.012 0.000 1.079 155 L CA 1.074 55.874 54.840 -0.068 0.000 0.752 155 L CB -0.954 41.056 42.059 -0.081 0.000 0.906 155 L HN 0.175 nan 8.230 nan 0.000 0.436 156 L N -0.034 121.237 121.223 0.079 0.000 2.043 156 L HA -0.262 4.080 4.340 0.003 0.000 0.212 156 L C 2.090 178.987 176.870 0.046 0.000 1.075 156 L CA 2.398 57.264 54.840 0.043 0.000 0.752 156 L CB -0.948 41.086 42.059 -0.042 0.000 0.891 156 L HN 0.531 nan 8.230 nan 0.000 0.432 157 D N -1.104 119.333 120.400 0.061 0.000 2.084 157 D HA -0.235 4.407 4.640 0.003 0.000 0.194 157 D C 2.149 178.462 176.300 0.021 0.000 0.990 157 D CA 1.478 55.520 54.000 0.070 0.000 0.826 157 D CB -0.203 40.645 40.800 0.080 0.000 0.971 157 D HN 0.298 nan 8.370 nan 0.000 0.453 158 L N 0.236 121.455 121.223 -0.007 0.000 2.043 158 L HA -0.131 4.211 4.340 0.003 0.000 0.212 158 L C 2.172 179.078 176.870 0.060 0.000 1.075 158 L CA 1.558 56.391 54.840 -0.013 0.000 0.752 158 L CB -0.537 41.481 42.059 -0.068 0.000 0.891 158 L HN 0.213 nan 8.230 nan 0.000 0.432 159 L N -1.577 119.653 121.223 0.011 0.000 1.994 159 L HA -0.250 4.092 4.340 0.003 0.000 0.208 159 L C 2.547 179.460 176.870 0.071 0.000 1.071 159 L CA 1.449 56.311 54.840 0.036 0.000 0.745 159 L CB -0.717 41.364 42.059 0.035 0.000 0.892 159 L HN 0.272 nan 8.230 nan 0.000 0.431 160 L N 0.306 121.561 121.223 0.054 0.000 2.021 160 L HA -0.276 4.066 4.340 0.003 0.000 0.215 160 L C 2.561 179.454 176.870 0.038 0.000 1.074 160 L CA 1.891 56.767 54.840 0.060 0.000 0.760 160 L CB -0.599 41.510 42.059 0.084 0.000 0.889 160 L HN 0.399 nan 8.230 nan 0.000 0.433 161 I N -4.012 116.538 120.570 -0.033 0.000 2.830 161 I HA -0.209 3.963 4.170 0.003 0.000 0.263 161 I C 2.022 178.007 176.117 -0.220 0.000 1.230 161 I CA 1.301 62.512 61.300 -0.149 0.000 1.480 161 I CB -0.530 37.267 38.000 -0.337 0.000 1.095 161 I HN 0.221 nan 8.210 nan 0.000 0.455 162 H N 1.241 120.247 119.070 -0.106 0.000 2.448 162 H HA 0.093 4.650 4.556 0.003 0.000 0.292 162 H C 1.969 177.324 175.328 0.046 0.000 1.035 162 H CA 1.063 57.097 56.048 -0.024 0.000 1.349 162 H CB 0.236 29.994 29.762 -0.008 0.000 1.425 162 H HN 0.377 nan 8.280 nan 0.000 0.539 163 E N 0.217 120.503 120.200 0.144 0.000 2.204 163 E HA -0.107 4.245 4.350 0.003 0.000 0.194 163 E C 1.817 178.474 176.600 0.095 0.000 0.989 163 E CA 0.965 57.434 56.400 0.115 0.000 0.824 163 E CB 0.216 29.971 29.700 0.091 0.000 0.756 163 E HN 0.307 nan 8.360 nan 0.000 0.477 164 V N 1.064 121.024 119.914 0.077 0.000 2.788 164 V HA -0.159 3.963 4.120 0.003 0.000 0.251 164 V C 2.125 178.274 176.094 0.092 0.000 1.068 164 V CA 0.797 63.140 62.300 0.071 0.000 1.090 164 V CB -0.143 31.712 31.823 0.055 0.000 0.710 164 V HN 0.169 nan 8.190 nan 0.000 0.467 165 L N 0.579 121.867 121.223 0.109 0.000 2.095 165 L HA 0.337 4.679 4.340 0.003 0.000 0.204 165 L C 1.264 178.223 176.870 0.149 0.000 1.080 165 L CA 1.890 56.819 54.840 0.148 0.000 0.759 165 L CB -0.192 41.970 42.059 0.172 0.000 0.914 165 L HN 0.188 nan 8.230 nan 0.000 0.439 166 A N -0.126 122.791 122.820 0.162 0.000 3.082 166 A HA 0.593 4.915 4.320 0.003 0.000 0.328 166 A C -2.574 175.083 177.584 0.122 0.000 1.089 166 A CA -1.152 50.973 52.037 0.146 0.000 0.802 166 A CB -0.425 18.686 19.000 0.185 0.000 1.138 166 A HN 0.087 nan 8.150 nan 0.000 0.474 167 P HA 0.193 nan 4.420 nan 0.000 0.264 167 P C 1.322 178.667 177.300 0.074 0.000 1.179 167 P CA 2.370 65.518 63.100 0.080 0.000 0.763 167 P CB 0.650 32.388 31.700 0.063 0.000 0.806 168 G N 2.042 110.884 108.800 0.070 0.000 2.234 168 G HA2 -0.397 3.565 3.960 0.003 0.000 0.260 168 G HA3 -0.397 3.565 3.960 0.003 0.000 0.260 168 G C 1.187 176.130 174.900 0.072 0.000 0.987 168 G CA 0.283 45.418 45.100 0.058 0.000 0.625 168 G HN 0.758 nan 8.290 nan 0.000 0.532 169 C N -0.654 118.707 119.300 0.103 0.000 2.421 169 C HA 0.405 4.867 4.460 0.003 0.000 0.296 169 C C 2.054 177.163 174.990 0.199 0.000 1.470 169 C CA 1.069 60.170 59.018 0.139 0.000 1.779 169 C CB -0.965 26.871 27.740 0.160 0.000 1.715 169 C HN 0.342 nan 8.230 nan 0.000 0.564 170 L N 0.501 121.822 121.223 0.162 0.000 2.808 170 L HA 0.296 4.638 4.340 0.003 0.000 0.246 170 L C 1.573 178.518 176.870 0.124 0.000 1.153 170 L CA 0.842 55.810 54.840 0.213 0.000 0.956 170 L CB -0.374 41.781 42.059 0.160 0.000 1.270 170 L HN 0.150 nan 8.230 nan 0.000 0.528 171 D N 0.288 120.711 120.400 0.039 0.000 2.144 171 D HA -0.030 4.612 4.640 0.003 0.000 0.200 171 D C 1.921 178.156 176.300 -0.109 0.000 0.978 171 D CA 1.314 55.301 54.000 -0.021 0.000 0.833 171 D CB 0.312 41.095 40.800 -0.029 0.000 0.961 171 D HN 0.286 nan 8.370 nan 0.000 0.470 172 A N -0.506 122.147 122.820 -0.279 0.000 2.278 172 A HA 0.108 4.430 4.320 0.003 0.000 0.212 172 A C -0.106 177.029 177.584 -0.749 0.000 1.213 172 A CA -0.024 51.692 52.037 -0.535 0.000 0.840 172 A CB -0.370 18.198 19.000 -0.720 0.000 0.866 172 A HN 0.045 nan 8.150 nan 0.000 0.489 173 F N -0.309 119.645 119.950 0.006 0.000 2.660 173 F HA 0.309 4.838 4.527 0.003 0.000 0.352 173 F C -1.782 174.024 175.800 0.011 0.000 1.257 173 F CA -2.411 55.593 58.000 0.006 0.000 1.200 173 F CB 1.292 40.298 39.000 0.009 0.000 1.473 173 F HN 0.008 nan 8.300 nan 0.000 0.561 174 P HA -0.198 nan 4.420 nan 0.000 0.218 174 P C 1.573 178.923 177.300 0.083 0.000 1.146 174 P CA 1.203 64.346 63.100 0.073 0.000 0.813 174 P CB 0.736 32.456 31.700 0.033 0.000 0.778 175 L N -1.208 120.073 121.223 0.097 0.000 2.162 175 L HA 0.023 4.365 4.340 0.003 0.000 0.205 175 L C 2.766 179.690 176.870 0.089 0.000 1.086 175 L CA 1.267 56.148 54.840 0.068 0.000 0.778 175 L CB -1.446 40.634 42.059 0.036 0.000 0.928 175 L HN -0.120 nan 8.230 nan 0.000 0.446 176 L N -1.667 119.621 121.223 0.108 0.000 2.056 176 L HA -0.185 4.157 4.340 0.003 0.000 0.207 176 L C 2.503 179.480 176.870 0.178 0.000 1.078 176 L CA 1.039 55.949 54.840 0.117 0.000 0.749 176 L CB -0.524 41.586 42.059 0.086 0.000 0.901 176 L HN 0.215 nan 8.230 nan 0.000 0.433 177 S N 0.186 115.974 115.700 0.147 0.000 2.353 177 S HA -0.220 4.252 4.470 0.003 0.000 0.222 177 S C 2.142 176.798 174.600 0.094 0.000 1.035 177 S CA 1.434 59.702 58.200 0.112 0.000 1.025 177 S CB -0.346 62.907 63.200 0.089 0.000 0.902 177 S HN 0.515 nan 8.310 nan 0.000 0.440 178 A N 0.178 123.053 122.820 0.090 0.000 1.969 178 A HA -0.088 4.234 4.320 0.003 0.000 0.218 178 A C 1.944 179.576 177.584 0.081 0.000 1.169 178 A CA 1.432 53.507 52.037 0.064 0.000 0.635 178 A CB -0.809 18.220 19.000 0.048 0.000 0.810 178 A HN 0.613 nan 8.150 nan 0.000 0.445 179 Y N 0.414 120.701 120.300 -0.020 0.000 2.200 179 Y HA -0.135 4.417 4.550 0.003 0.000 0.290 179 Y C 2.234 178.120 175.900 -0.024 0.000 1.137 179 Y CA 1.837 59.916 58.100 -0.035 0.000 1.163 179 Y CB -0.282 38.160 38.460 -0.029 0.000 0.988 179 Y HN 0.054 nan 8.280 nan 0.000 0.518 180 V N 0.086 120.016 119.914 0.027 0.000 2.358 180 V HA -0.237 3.885 4.120 0.003 0.000 0.246 180 V C 2.543 178.586 176.094 -0.085 0.000 1.047 180 V CA 1.969 64.229 62.300 -0.067 0.000 1.035 180 V CB -1.433 30.411 31.823 0.034 0.000 0.658 180 V HN 0.625 nan 8.190 nan 0.000 0.452 181 G N -0.825 107.952 108.800 -0.038 0.000 2.403 181 G HA2 -0.218 3.743 3.960 0.003 0.000 0.216 181 G HA3 -0.218 3.743 3.960 0.003 0.000 0.216 181 G C 1.730 176.594 174.900 -0.061 0.000 1.154 181 G CA 0.634 45.712 45.100 -0.037 0.000 0.784 181 G HN 0.398 nan 8.290 nan 0.000 0.538 182 R N -0.182 120.268 120.500 -0.083 0.000 2.066 182 R HA 0.129 4.471 4.340 0.003 0.000 0.232 182 R C 2.474 178.703 176.300 -0.117 0.000 1.131 182 R CA 0.802 56.846 56.100 -0.095 0.000 0.955 182 R CB -0.281 29.955 30.300 -0.107 0.000 0.851 182 R HN 0.349 nan 8.270 nan 0.000 0.432 183 L N -0.155 120.946 121.223 -0.203 0.000 2.072 183 L HA -0.068 4.273 4.340 0.003 0.000 0.205 183 L C 2.323 179.130 176.870 -0.105 0.000 1.079 183 L CA 0.982 55.709 54.840 -0.190 0.000 0.752 183 L CB -0.354 41.475 42.059 -0.383 0.000 0.906 183 L HN 0.180 nan 8.230 nan 0.000 0.436 184 S N -0.008 115.629 115.700 -0.104 0.000 2.465 184 S HA -0.097 4.375 4.470 0.003 0.000 0.241 184 S C 1.801 176.380 174.600 -0.034 0.000 1.000 184 S CA 1.066 59.231 58.200 -0.059 0.000 0.964 184 S CB -0.106 63.060 63.200 -0.057 0.000 0.763 184 S HN 0.480 nan 8.310 nan 0.000 0.512 185 A N 0.788 123.588 122.820 -0.033 0.000 2.275 185 A HA 0.235 4.557 4.320 0.003 0.000 0.212 185 A C 0.761 178.346 177.584 0.001 0.000 1.201 185 A CA -0.271 51.757 52.037 -0.016 0.000 0.843 185 A CB 0.049 19.037 19.000 -0.020 0.000 0.873 185 A HN 0.312 nan 8.150 nan 0.000 0.492 186 R N 0.854 121.359 120.500 0.008 0.000 2.484 186 R HA 0.140 4.482 4.340 0.003 0.000 0.293 186 R C -1.677 174.648 176.300 0.041 0.000 1.023 186 R CA -1.339 54.780 56.100 0.032 0.000 1.037 186 R CB 0.154 30.483 30.300 0.049 0.000 0.951 186 R HN 0.135 nan 8.270 nan 0.000 0.418 187 P HA -0.339 nan 4.420 nan 0.000 0.214 187 P C 0.518 177.852 177.300 0.057 0.000 1.099 187 P CA 1.741 64.866 63.100 0.042 0.000 0.976 187 P CB 0.120 31.844 31.700 0.040 0.000 0.774 188 K N -0.986 119.454 120.400 0.067 0.000 2.063 188 K HA -0.129 4.193 4.320 0.003 0.000 0.208 188 K C 2.303 178.974 176.600 0.119 0.000 1.048 188 K CA 1.132 57.471 56.287 0.086 0.000 0.928 188 K CB -0.835 31.708 32.500 0.071 0.000 0.713 188 K HN 0.158 nan 8.250 nan 0.000 0.442 189 L N 1.418 122.706 121.223 0.107 0.000 2.056 189 L HA -0.198 4.144 4.340 0.003 0.000 0.207 189 L C 2.659 179.598 176.870 0.116 0.000 1.078 189 L CA 1.367 56.289 54.840 0.137 0.000 0.749 189 L CB -0.234 41.895 42.059 0.117 0.000 0.901 189 L HN 0.192 nan 8.230 nan 0.000 0.433 190 K N -0.113 120.323 120.400 0.060 0.000 2.032 190 K HA -0.238 4.084 4.320 0.003 0.000 0.209 190 K C 1.988 178.599 176.600 0.019 0.000 1.048 190 K CA 1.629 57.926 56.287 0.017 0.000 0.927 190 K CB -0.140 32.368 32.500 0.014 0.000 0.712 190 K HN 0.365 nan 8.250 nan 0.000 0.441 191 A N 0.909 123.763 122.820 0.058 0.000 1.865 191 A HA -0.191 4.131 4.320 0.003 0.000 0.217 191 A C 2.044 179.677 177.584 0.083 0.000 1.191 191 A CA 1.618 53.693 52.037 0.063 0.000 0.623 191 A CB -0.974 18.077 19.000 0.085 0.000 0.826 191 A HN 0.541 nan 8.150 nan 0.000 0.444 192 F N 0.762 120.711 119.950 -0.002 0.000 2.043 192 F HA -0.186 4.343 4.527 0.003 0.000 0.297 192 F C 1.882 177.635 175.800 -0.078 0.000 1.121 192 F CA 2.015 60.023 58.000 0.012 0.000 1.199 192 F CB -0.499 38.530 39.000 0.048 0.000 0.968 192 F HN 0.133 nan 8.300 nan 0.000 0.478 193 L N -0.142 120.898 121.223 -0.305 0.000 2.349 193 L HA -0.177 4.165 4.340 0.003 0.000 0.220 193 L C 2.443 179.049 176.870 -0.441 0.000 1.130 193 L CA 0.960 55.352 54.840 -0.747 0.000 0.791 193 L CB -0.978 40.748 42.059 -0.554 0.000 0.918 193 L HN 0.329 nan 8.230 nan 0.000 0.444 194 A N -0.778 121.914 122.820 -0.213 0.000 2.147 194 A HA 0.061 4.383 4.320 0.003 0.000 0.211 194 A C 1.416 178.958 177.584 -0.071 0.000 1.160 194 A CA 0.394 52.371 52.037 -0.099 0.000 0.781 194 A CB -0.144 18.824 19.000 -0.053 0.000 0.842 194 A HN 0.395 nan 8.150 nan 0.000 0.475 195 S N 0.085 115.719 115.700 -0.110 0.000 2.576 195 S HA 0.233 4.705 4.470 0.003 0.000 0.272 195 S C -1.594 172.977 174.600 -0.048 0.000 1.352 195 S CA -0.477 57.681 58.200 -0.070 0.000 1.021 195 S CB 0.632 63.788 63.200 -0.074 0.000 0.887 195 S HN 0.088 nan 8.310 nan 0.000 0.542 196 P HA -0.073 nan 4.420 nan 0.000 0.217 196 P C 1.426 178.723 177.300 -0.006 0.000 1.150 196 P CA 1.195 64.292 63.100 -0.006 0.000 0.832 196 P CB -0.024 31.674 31.700 -0.003 0.000 0.787 197 E N -1.628 118.569 120.200 -0.005 0.000 2.147 197 E HA -0.263 4.089 4.350 0.003 0.000 0.199 197 E C 1.762 178.371 176.600 0.014 0.000 1.005 197 E CA 1.223 57.639 56.400 0.028 0.000 0.810 197 E CB -0.350 29.398 29.700 0.079 0.000 0.736 197 E HN 0.249 nan 8.360 nan 0.000 0.460 198 Y N -0.374 119.779 120.300 -0.244 0.000 2.284 198 Y HA -0.006 4.546 4.550 0.004 0.000 0.293 198 Y C 2.063 177.879 175.900 -0.139 0.000 1.140 198 Y CA 0.931 58.863 58.100 -0.279 0.000 1.153 198 Y CB -0.307 37.751 38.460 -0.670 0.000 1.114 198 Y HN -0.149 nan 8.280 nan 0.000 0.521 199 V N 1.653 121.662 119.914 0.159 0.000 2.453 199 V HA -0.308 3.814 4.120 0.003 0.000 0.252 199 V C 1.199 177.287 176.094 -0.010 0.000 1.068 199 V CA 2.174 64.536 62.300 0.104 0.000 1.070 199 V CB -0.671 31.204 31.823 0.088 0.000 0.664 199 V HN 0.479 nan 8.190 nan 0.000 0.461 200 N N -0.104 118.582 118.700 -0.024 0.000 2.268 200 N HA 0.169 4.911 4.740 0.003 0.000 0.204 200 N C -0.186 175.300 175.510 -0.041 0.000 1.124 200 N CA 0.074 53.108 53.050 -0.026 0.000 0.838 200 N CB 0.515 38.995 38.487 -0.011 0.000 0.994 200 N HN 0.283 nan 8.380 nan 0.000 0.489 201 L N 1.953 123.129 121.223 -0.080 0.000 2.322 201 L HA 0.479 4.821 4.340 0.003 0.000 0.279 201 L C -1.952 174.865 176.870 -0.088 0.000 1.036 201 L CA -2.108 52.689 54.840 -0.071 0.000 0.807 201 L CB 1.384 43.396 42.059 -0.080 0.000 1.226 201 L HN -0.053 nan 8.230 nan 0.000 0.433 202 P HA 0.238 nan 4.420 nan 0.000 0.277 202 P C 0.919 178.191 177.300 -0.047 0.000 1.240 202 P CA -0.226 62.842 63.100 -0.053 0.000 0.798 202 P CB 1.221 32.894 31.700 -0.044 0.000 0.979 203 I N 0.817 121.359 120.570 -0.045 0.000 2.286 203 I HA -0.158 4.014 4.170 0.003 0.000 0.245 203 I C 1.023 177.166 176.117 0.043 0.000 1.104 203 I CA 1.420 62.715 61.300 -0.009 0.000 1.397 203 I CB -0.257 37.752 38.000 0.015 0.000 1.072 203 I HN 0.443 nan 8.210 nan 0.000 0.417 204 N N -1.133 117.560 118.700 -0.010 0.000 2.545 204 N HA 0.338 5.079 4.740 0.003 0.000 0.289 204 N C 0.731 176.226 175.510 -0.026 0.000 1.279 204 N CA -0.038 53.002 53.050 -0.017 0.000 0.824 204 N CB 1.272 39.610 38.487 -0.248 0.000 1.395 204 N HN -0.044 nan 8.380 nan 0.000 0.526 205 G N 0.536 109.381 108.800 0.075 0.000 2.434 205 G HA2 -0.258 3.704 3.960 0.003 0.000 0.214 205 G HA3 -0.258 3.704 3.960 0.003 0.000 0.214 205 G C 1.017 175.900 174.900 -0.028 0.000 1.202 205 G CA 0.825 45.949 45.100 0.039 0.000 0.788 205 G HN 0.747 nan 8.290 nan 0.000 0.539 206 N N 0.986 119.651 118.700 -0.058 0.000 2.575 206 N HA 0.165 4.907 4.740 0.003 0.000 0.192 206 N C 1.538 176.940 175.510 -0.180 0.000 1.200 206 N CA 1.034 54.011 53.050 -0.122 0.000 0.897 206 N CB -0.487 37.910 38.487 -0.150 0.000 0.990 206 N HN 0.661 nan 8.380 nan 0.000 0.449 207 G N -0.600 108.091 108.800 -0.180 0.000 2.184 207 G HA2 -0.349 3.613 3.960 0.003 0.000 0.264 207 G HA3 -0.349 3.613 3.960 0.003 0.000 0.264 207 G C -0.174 174.578 174.900 -0.246 0.000 0.975 207 G CA 0.399 45.396 45.100 -0.172 0.000 0.642 207 G HN 0.518 nan 8.290 nan 0.000 0.536 208 K N 0.766 120.946 120.400 -0.368 0.000 2.205 208 K HA 0.551 4.873 4.320 0.003 0.000 0.279 208 K C 0.651 177.015 176.600 -0.393 0.000 1.027 208 K CA -0.007 55.956 56.287 -0.541 0.000 0.932 208 K CB 0.674 32.683 32.500 -0.818 0.000 1.032 208 K HN 0.692 nan 8.250 nan 0.000 0.466 209 Q N 0.000 119.639 119.800 -0.269 0.000 2.315 209 Q HA 0.000 4.342 4.340 0.003 0.000 0.214 209 Q CA 0.000 55.781 55.803 -0.037 0.000 1.022 209 Q CB 0.000 28.724 28.738 -0.023 0.000 1.108 209 Q HN 0.000 nan 8.270 nan 0.000 0.481