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 1lp4_1_A DATA FIRST_RESID 7 DATA SEQUENCE SKARVYADVN VLRPKEYWDY EALTVQWGEQ DDYEVVRKVG RGKYSEVFEG DATA SEQUENCE INVNNNEKCI IKILKPVKKK KIKREIKILQ NLCGGPNIVK LLDIVRDQHS DATA SEQUENCE KTPSLIFEYV NNTDFKVLYP TLTDYDIRYY IYELLKALDY CHSQGIMHRD DATA SEQUENCE VKPHNVMIDH ELRKLRLIDW GLAEFYHPGK EYNVRVASRY FKGPELLVDL DATA SEQUENCE QDYDYSLDMW SLGCMFAGMI FRKEPFFYGH DNHDQLVKIA KVLGTDGLNV DATA SEQUENCE YLNKYRIELD PQLEALVGRH SRKPWLKFMN ADNQHLVSPE AIDFLDKLLR DATA SEQUENCE YDHQERLTAL EAMTHPYFQQ VRAAENS 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 7 S HA 0.000 nan 4.470 nan 0.000 0.327 7 S C 0.000 174.736 174.600 0.227 0.000 1.055 7 S CA 0.000 58.365 58.200 0.275 0.000 1.107 7 S CB 0.000 63.440 63.200 0.399 0.000 0.593 8 K N 2.187 122.718 120.400 0.218 0.000 2.281 8 K HA 0.761 5.116 4.320 0.059 0.000 0.242 8 K C 0.226 176.933 176.600 0.179 0.000 0.971 8 K CA -0.711 55.716 56.287 0.234 0.000 0.834 8 K CB 1.511 34.134 32.500 0.206 0.000 1.181 8 K HN 0.838 nan 8.250 nan 0.000 0.435 9 A N 1.507 124.382 122.820 0.092 0.000 2.531 9 A HA 0.021 4.377 4.320 0.059 0.000 0.236 9 A C 0.946 178.562 177.584 0.053 0.000 1.062 9 A CA 0.266 52.275 52.037 -0.048 0.000 0.760 9 A CB 0.057 18.833 19.000 -0.373 0.000 0.995 9 A HN 0.712 nan 8.150 nan 0.000 0.501 10 R N 0.332 120.860 120.500 0.046 0.000 2.240 10 R HA 0.096 4.471 4.340 0.059 0.000 0.203 10 R C 0.232 176.518 176.300 -0.022 0.000 1.011 10 R CA 1.129 57.246 56.100 0.027 0.000 1.007 10 R CB -0.191 30.123 30.300 0.024 0.000 0.911 10 R HN 0.722 nan 8.270 nan 0.000 0.468 11 V N -4.653 115.229 119.914 -0.053 0.000 2.962 11 V HA 0.328 4.484 4.120 0.059 0.000 0.313 11 V C -0.665 175.384 176.094 -0.076 0.000 1.099 11 V CA -1.374 60.788 62.300 -0.230 0.000 0.971 11 V CB 1.394 32.897 31.823 -0.535 0.000 1.028 11 V HN 0.351 nan 8.190 nan 0.000 0.430 12 Y N 0.196 120.516 120.300 0.035 0.000 3.825 12 Y HA -0.274 4.312 4.550 0.059 0.000 0.221 12 Y C 1.688 177.757 175.900 0.282 0.000 1.195 12 Y CA 0.716 58.852 58.100 0.060 0.000 1.699 12 Y CB -2.131 36.207 38.460 -0.203 0.000 1.531 12 Y HN 1.041 nan 8.280 nan 0.000 0.640 13 A N 0.305 123.340 122.820 0.358 0.000 1.969 13 A HA -0.168 4.187 4.320 0.059 0.000 0.218 13 A C 1.945 179.766 177.584 0.396 0.000 1.169 13 A CA 1.820 54.135 52.037 0.463 0.000 0.635 13 A CB -0.275 18.916 19.000 0.318 0.000 0.810 13 A HN 0.535 nan 8.150 nan 0.000 0.445 14 D N -0.954 119.610 120.400 0.273 0.000 2.363 14 D HA 0.105 4.781 4.640 0.059 0.000 0.214 14 D C 1.270 177.676 176.300 0.177 0.000 1.093 14 D CA 0.423 54.536 54.000 0.189 0.000 0.837 14 D CB -0.573 40.310 40.800 0.138 0.000 0.948 14 D HN 0.148 nan 8.370 nan 0.000 0.507 15 V N 1.235 121.282 119.914 0.222 0.000 2.255 15 V HA -0.275 3.881 4.120 0.059 0.000 0.247 15 V C 2.117 178.302 176.094 0.152 0.000 1.051 15 V CA 1.915 64.310 62.300 0.159 0.000 1.018 15 V CB -0.561 31.358 31.823 0.161 0.000 0.641 15 V HN 0.303 nan 8.190 nan 0.000 0.445 16 N N -0.249 118.568 118.700 0.195 0.000 2.331 16 N HA -0.061 4.714 4.740 0.059 0.000 0.180 16 N C 1.719 177.380 175.510 0.252 0.000 1.019 16 N CA 0.959 54.155 53.050 0.243 0.000 0.881 16 N CB -0.094 38.366 38.487 -0.045 0.000 0.972 16 N HN 0.359 nan 8.380 nan 0.000 0.435 17 V N 1.623 121.632 119.914 0.158 0.000 2.295 17 V HA -0.146 4.009 4.120 0.059 0.000 0.246 17 V C 2.240 178.439 176.094 0.175 0.000 1.049 17 V CA 1.252 63.645 62.300 0.155 0.000 1.024 17 V CB -0.375 31.511 31.823 0.105 0.000 0.648 17 V HN 0.233 nan 8.190 nan 0.000 0.447 18 L N -1.023 120.284 121.223 0.141 0.000 2.395 18 L HA 0.026 4.402 4.340 0.059 0.000 0.218 18 L C 1.321 178.250 176.870 0.098 0.000 1.130 18 L CA 0.590 55.493 54.840 0.104 0.000 0.826 18 L CB -0.259 41.843 42.059 0.073 0.000 0.941 18 L HN 0.234 nan 8.230 nan 0.000 0.451 19 R N -0.052 120.531 120.500 0.138 0.000 2.532 19 R HA 0.332 4.708 4.340 0.059 0.000 0.272 19 R C -2.224 174.166 176.300 0.150 0.000 1.032 19 R CA -1.914 54.239 56.100 0.089 0.000 1.089 19 R CB 0.178 30.456 30.300 -0.036 0.000 1.098 19 R HN -0.193 nan 8.270 nan 0.000 0.526 20 P HA -0.045 nan 4.420 nan 0.000 0.267 20 P C -0.068 177.104 177.300 -0.214 0.000 1.200 20 P CA 0.031 63.115 63.100 -0.026 0.000 0.772 20 P CB 0.616 32.293 31.700 -0.038 0.000 0.855 21 K N 2.784 122.949 120.400 -0.392 0.000 2.160 21 K HA -0.232 4.124 4.320 0.059 0.000 0.206 21 K C 1.598 177.559 176.600 -1.065 0.000 1.047 21 K CA 1.823 57.461 56.287 -1.080 0.000 0.930 21 K CB 0.002 32.058 32.500 -0.739 0.000 0.720 21 K HN 0.580 nan 8.250 nan 0.000 0.450 22 E N -0.702 119.195 120.200 -0.504 0.000 2.204 22 E HA -0.256 4.130 4.350 0.059 0.000 0.194 22 E C 1.881 178.337 176.600 -0.240 0.000 0.989 22 E CA 0.922 57.123 56.400 -0.333 0.000 0.824 22 E CB -0.599 28.995 29.700 -0.176 0.000 0.756 22 E HN 0.466 nan 8.360 nan 0.000 0.477 23 Y N 2.059 122.190 120.300 -0.281 0.000 2.165 23 Y HA -0.223 4.362 4.550 0.059 0.000 0.286 23 Y C 1.828 177.691 175.900 -0.061 0.000 1.155 23 Y CA 2.169 60.224 58.100 -0.074 0.000 1.164 23 Y CB -0.228 38.267 38.460 0.058 0.000 0.978 23 Y HN 0.343 nan 8.280 nan 0.000 0.513 24 W N -1.284 119.869 121.300 -0.244 0.000 3.103 24 W HA 0.250 4.945 4.660 0.059 0.000 0.325 24 W C 0.003 176.092 176.519 -0.717 0.000 1.170 24 W CA 0.221 56.993 57.345 -0.956 0.000 1.712 24 W CB -0.468 28.636 29.460 -0.593 0.000 1.068 24 W HN 0.037 nan 8.180 nan 0.000 0.592 25 D N 2.468 122.577 120.400 -0.485 0.000 2.608 25 D HA -0.026 4.649 4.640 0.059 0.000 0.224 25 D C 1.270 177.399 176.300 -0.285 0.000 1.123 25 D CA -0.442 53.331 54.000 -0.379 0.000 1.030 25 D CB -0.640 39.834 40.800 -0.542 0.000 1.093 25 D HN 0.286 nan 8.370 nan 0.000 0.497 26 Y N 0.087 120.325 120.300 -0.102 0.000 2.333 26 Y HA -0.048 4.538 4.550 0.059 0.000 0.290 26 Y C 1.705 177.599 175.900 -0.009 0.000 1.144 26 Y CA 0.677 58.765 58.100 -0.020 0.000 1.228 26 Y CB -0.540 37.988 38.460 0.113 0.000 0.985 26 Y HN 0.161 nan 8.280 nan 0.000 0.542 27 E N 0.916 120.926 120.200 -0.317 0.000 2.209 27 E HA -0.147 4.239 4.350 0.059 0.000 0.196 27 E C 2.218 178.773 176.600 -0.075 0.000 0.993 27 E CA 0.946 57.263 56.400 -0.138 0.000 0.819 27 E CB -0.195 29.381 29.700 -0.207 0.000 0.745 27 E HN 0.653 nan 8.360 nan 0.000 0.477 28 A N 0.709 123.462 122.820 -0.112 0.000 2.208 28 A HA 0.023 4.378 4.320 0.059 0.000 0.209 28 A C 0.913 178.459 177.584 -0.063 0.000 1.161 28 A CA -0.174 51.808 52.037 -0.091 0.000 0.782 28 A CB -0.182 18.739 19.000 -0.131 0.000 0.816 28 A HN 0.192 nan 8.150 nan 0.000 0.477 29 L N 0.684 121.883 121.223 -0.039 0.000 2.525 29 L HA 0.186 4.562 4.340 0.059 0.000 0.278 29 L C -0.149 176.692 176.870 -0.049 0.000 1.218 29 L CA 1.199 56.017 54.840 -0.038 0.000 0.878 29 L CB 0.327 42.383 42.059 -0.005 0.000 1.127 29 L HN 0.071 nan 8.230 nan 0.000 0.492 30 T N 5.180 119.690 114.554 -0.073 0.000 2.788 30 T HA 0.396 4.782 4.350 0.059 0.000 0.296 30 T C -0.447 174.153 174.700 -0.166 0.000 1.009 30 T CA -0.382 61.667 62.100 -0.086 0.000 0.949 30 T CB 0.803 69.635 68.868 -0.059 0.000 0.946 30 T HN 0.415 nan 8.240 nan 0.000 0.453 31 V N 5.639 125.386 119.914 -0.279 0.000 2.555 31 V HA 0.182 4.338 4.120 0.059 0.000 0.286 31 V C 0.266 176.002 176.094 -0.597 0.000 1.044 31 V CA -0.391 61.581 62.300 -0.547 0.000 1.026 31 V CB 1.055 32.261 31.823 -1.029 0.000 0.981 31 V HN 0.718 nan 8.190 nan 0.000 0.480 32 Q N 4.526 124.062 119.800 -0.440 0.000 2.398 32 Q HA 0.245 4.620 4.340 0.059 0.000 0.251 32 Q C -0.905 174.939 176.000 -0.261 0.000 0.999 32 Q CA -0.179 55.468 55.803 -0.260 0.000 0.874 32 Q CB 0.901 29.569 28.738 -0.116 0.000 1.215 32 Q HN 0.694 nan 8.270 nan 0.000 0.470 33 W N 1.679 122.986 121.300 0.012 0.000 2.190 33 W HA 0.401 5.097 4.660 0.060 0.000 0.330 33 W C 1.180 177.716 176.519 0.029 0.000 1.299 33 W CA -0.238 57.118 57.345 0.019 0.000 1.215 33 W CB 0.567 30.038 29.460 0.020 0.000 1.147 33 W HN 0.664 nan 8.180 nan 0.000 0.563 34 G N 0.940 109.906 108.800 0.277 0.000 2.574 34 G HA2 0.322 4.318 3.960 0.059 0.000 0.248 34 G HA3 0.322 4.318 3.960 0.059 0.000 0.248 34 G C -1.086 173.936 174.900 0.203 0.000 1.422 34 G CA -0.563 44.661 45.100 0.206 0.000 1.051 34 G HN 0.351 nan 8.290 nan 0.000 0.560 35 E N -0.095 120.202 120.200 0.161 0.000 2.081 35 E HA 0.134 4.519 4.350 0.059 0.000 0.276 35 E C 1.534 178.201 176.600 0.111 0.000 0.950 35 E CA -0.568 55.888 56.400 0.093 0.000 0.776 35 E CB 1.213 30.922 29.700 0.015 0.000 1.094 35 E HN 0.476 nan 8.360 nan 0.000 0.402 36 Q N 3.735 123.600 119.800 0.108 0.000 2.197 36 Q HA -0.238 4.138 4.340 0.059 0.000 0.207 36 Q C -0.039 176.003 176.000 0.070 0.000 0.984 36 Q CA 1.897 57.771 55.803 0.120 0.000 0.869 36 Q CB 0.003 28.778 28.738 0.062 0.000 0.906 36 Q HN 0.493 nan 8.270 nan 0.000 0.426 37 D N 1.318 121.719 120.400 0.002 0.000 2.264 37 D HA -0.083 4.593 4.640 0.059 0.000 0.208 37 D C 0.989 177.211 176.300 -0.131 0.000 0.966 37 D CA 0.915 54.890 54.000 -0.042 0.000 0.864 37 D CB -0.220 40.556 40.800 -0.042 0.000 0.933 37 D HN 0.332 nan 8.370 nan 0.000 0.499 38 D N -0.696 119.539 120.400 -0.275 0.000 2.264 38 D HA -0.101 4.574 4.640 0.059 0.000 0.208 38 D C -0.180 175.649 176.300 -0.785 0.000 0.966 38 D CA 0.796 54.436 54.000 -0.600 0.000 0.864 38 D CB 0.062 40.291 40.800 -0.952 0.000 0.933 38 D HN 0.312 nan 8.370 nan 0.000 0.499 39 Y N 0.181 120.492 120.300 0.018 0.000 2.361 39 Y HA 0.324 4.910 4.550 0.060 0.000 0.337 39 Y C 0.159 176.063 175.900 0.006 0.000 0.965 39 Y CA -1.265 56.848 58.100 0.021 0.000 1.091 39 Y CB 1.212 39.694 38.460 0.038 0.000 1.182 39 Y HN -0.202 nan 8.280 nan 0.000 0.450 40 E N 1.084 121.357 120.200 0.122 0.000 2.256 40 E HA 0.689 5.074 4.350 0.059 0.000 0.267 40 E C -1.551 175.073 176.600 0.041 0.000 0.892 40 E CA -1.158 55.272 56.400 0.050 0.000 0.775 40 E CB 2.284 31.990 29.700 0.010 0.000 1.207 40 E HN 0.308 nan 8.360 nan 0.000 0.420 41 V N 3.307 123.205 119.914 -0.026 0.000 2.572 41 V HA -0.019 4.137 4.120 0.059 0.000 0.291 41 V C 0.781 176.874 176.094 -0.001 0.000 1.039 41 V CA 0.001 62.266 62.300 -0.059 0.000 1.055 41 V CB 1.143 32.785 31.823 -0.302 0.000 0.969 41 V HN 0.748 nan 8.190 nan 0.000 0.482 42 V N 4.946 124.898 119.914 0.064 0.000 2.908 42 V HA 0.254 4.410 4.120 0.059 0.000 0.240 42 V C 0.490 176.646 176.094 0.105 0.000 1.117 42 V CA 0.783 63.122 62.300 0.065 0.000 1.133 42 V CB 0.054 31.907 31.823 0.051 0.000 0.857 42 V HN 1.054 nan 8.190 nan 0.000 0.478 43 R N -0.316 120.297 120.500 0.188 0.000 2.728 43 R HA 0.415 4.791 4.340 0.059 0.000 0.259 43 R C -1.007 175.487 176.300 0.323 0.000 1.057 43 R CA -0.782 55.450 56.100 0.219 0.000 0.908 43 R CB 1.242 31.622 30.300 0.134 0.000 1.259 43 R HN -0.010 nan 8.270 nan 0.000 0.472 44 K N 1.204 121.773 120.400 0.282 0.000 2.350 44 K HA 0.232 4.588 4.320 0.059 0.000 0.279 44 K C 0.486 177.063 176.600 -0.038 0.000 1.027 44 K CA 0.013 56.298 56.287 -0.003 0.000 0.969 44 K CB 1.202 33.644 32.500 -0.097 0.000 0.954 44 K HN 0.595 nan 8.250 nan 0.000 0.474 45 V N -0.001 119.845 119.914 -0.113 0.000 3.485 45 V HA 0.496 4.651 4.120 0.059 0.000 0.280 45 V C 0.372 176.418 176.094 -0.081 0.000 1.495 45 V CA 0.434 62.709 62.300 -0.041 0.000 1.018 45 V CB 0.236 32.081 31.823 0.036 0.000 0.818 45 V HN 0.803 nan 8.190 nan 0.000 0.436 46 G N 0.709 109.413 108.800 -0.159 0.000 2.430 46 G HA2 0.687 4.683 3.960 0.059 0.000 0.300 46 G HA3 0.687 4.683 3.960 0.059 0.000 0.300 46 G C -1.598 173.190 174.900 -0.186 0.000 1.330 46 G CA -0.211 44.804 45.100 -0.141 0.000 0.813 46 G HN 0.699 nan 8.290 nan 0.000 0.487 47 R N -0.895 119.519 120.500 -0.143 0.000 2.741 47 R HA 0.804 5.180 4.340 0.059 0.000 0.276 47 R C -0.665 175.578 176.300 -0.096 0.000 1.028 47 R CA -0.025 56.001 56.100 -0.124 0.000 0.865 47 R CB 0.860 31.086 30.300 -0.124 0.000 1.268 47 R HN 2.075 nan 8.270 nan 0.000 0.475 48 G N 0.091 108.852 108.800 -0.065 0.000 2.727 48 G HA2 0.370 4.366 3.960 0.059 0.000 0.289 48 G HA3 0.370 4.366 3.960 0.059 0.000 0.289 48 G C -0.426 174.425 174.900 -0.082 0.000 1.418 48 G CA -0.773 44.296 45.100 -0.051 0.000 0.818 48 G HN 0.432 nan 8.290 nan 0.000 0.486 49 K N -1.128 119.197 120.400 -0.125 0.000 2.281 49 K HA -0.068 4.288 4.320 0.059 0.000 0.203 49 K C 0.329 176.568 176.600 -0.602 0.000 1.046 49 K CA 1.548 57.602 56.287 -0.387 0.000 0.938 49 K CB -0.113 32.080 32.500 -0.512 0.000 0.737 49 K HN 0.493 nan 8.250 nan 0.000 0.458 50 Y N -0.373 119.933 120.300 0.009 0.000 2.706 50 Y HA 0.183 4.768 4.550 0.059 0.000 0.255 50 Y C -0.035 175.888 175.900 0.039 0.000 1.163 50 Y CA -0.730 57.386 58.100 0.027 0.000 1.174 50 Y CB 0.820 39.299 38.460 0.032 0.000 1.200 50 Y HN -0.091 nan 8.280 nan 0.000 0.544 51 S N -1.047 114.714 115.700 0.101 0.000 2.587 51 S HA 0.583 5.089 4.470 0.059 0.000 0.269 51 S C -1.374 173.242 174.600 0.026 0.000 1.154 51 S CA -0.941 57.315 58.200 0.093 0.000 0.824 51 S CB 2.505 65.770 63.200 0.110 0.000 1.118 51 S HN 0.168 nan 8.310 nan 0.000 0.462 52 E N 0.607 120.829 120.200 0.037 0.000 2.222 52 E HA 0.658 5.044 4.350 0.059 0.000 0.267 52 E C -1.511 174.976 176.600 -0.188 0.000 0.884 52 E CA -0.950 55.379 56.400 -0.117 0.000 0.764 52 E CB 2.239 31.915 29.700 -0.041 0.000 1.169 52 E HN 0.527 nan 8.360 nan 0.000 0.413 53 V N 4.175 123.834 119.914 -0.425 0.000 2.540 53 V HA 0.508 4.664 4.120 0.059 0.000 0.302 53 V C -0.947 174.838 176.094 -0.516 0.000 1.035 53 V CA -0.670 61.480 62.300 -0.249 0.000 0.873 53 V CB 0.826 32.587 31.823 -0.103 0.000 0.992 53 V HN 0.523 nan 8.190 nan 0.000 0.428 54 F N 1.309 121.317 119.950 0.097 0.000 2.563 54 F HA 0.511 5.074 4.527 0.060 0.000 0.316 54 F C 0.320 176.199 175.800 0.131 0.000 1.076 54 F CA -0.778 57.282 58.000 0.099 0.000 0.921 54 F CB 1.646 40.697 39.000 0.086 0.000 1.209 54 F HN 0.477 nan 8.300 nan 0.000 0.462 55 E N 0.975 121.368 120.200 0.322 0.000 2.354 55 E HA 0.574 4.959 4.350 0.059 0.000 0.269 55 E C -0.342 176.385 176.600 0.212 0.000 1.036 55 E CA -0.181 56.383 56.400 0.274 0.000 0.876 55 E CB 1.134 30.971 29.700 0.227 0.000 1.009 55 E HN 0.855 nan 8.360 nan 0.000 0.416 56 G N 3.044 111.937 108.800 0.155 0.000 2.866 56 G HA2 0.569 4.565 3.960 0.059 0.000 0.289 56 G HA3 0.569 4.565 3.960 0.059 0.000 0.289 56 G C -1.525 173.420 174.900 0.075 0.000 1.396 56 G CA -0.747 44.425 45.100 0.121 0.000 0.848 56 G HN 0.594 nan 8.290 nan 0.000 0.515 57 I N -0.090 120.536 120.570 0.092 0.000 2.582 57 I HA 0.393 4.598 4.170 0.059 0.000 0.292 57 I C -0.796 175.395 176.117 0.124 0.000 1.066 57 I CA -0.940 60.404 61.300 0.072 0.000 1.053 57 I CB 2.150 40.164 38.000 0.024 0.000 1.241 57 I HN 0.564 nan 8.210 nan 0.000 0.421 58 N N 5.302 124.082 118.700 0.133 0.000 2.402 58 N HA 0.127 4.902 4.740 0.059 0.000 0.252 58 N C 1.279 176.786 175.510 -0.005 0.000 1.118 58 N CA -0.334 52.779 53.050 0.106 0.000 0.945 58 N CB 1.101 39.682 38.487 0.156 0.000 1.147 58 N HN 0.553 nan 8.380 nan 0.000 0.495 59 V N 1.754 121.625 119.914 -0.072 0.000 2.469 59 V HA -0.226 3.930 4.120 0.059 0.000 0.251 59 V C 1.525 177.584 176.094 -0.058 0.000 1.064 59 V CA 1.404 63.665 62.300 -0.064 0.000 1.066 59 V CB -0.512 31.258 31.823 -0.088 0.000 0.667 59 V HN 0.700 nan 8.190 nan 0.000 0.461 60 N N 2.620 121.274 118.700 -0.077 0.000 2.216 60 N HA -0.107 4.669 4.740 0.059 0.000 0.183 60 N C 1.373 176.871 175.510 -0.019 0.000 1.017 60 N CA 1.966 54.986 53.050 -0.050 0.000 0.861 60 N CB -0.399 38.053 38.487 -0.058 0.000 0.986 60 N HN 0.903 nan 8.380 nan 0.000 0.428 61 N N -0.919 117.779 118.700 -0.004 0.000 2.159 61 N HA 0.074 4.850 4.740 0.059 0.000 0.217 61 N C -0.109 175.408 175.510 0.012 0.000 1.223 61 N CA -0.170 52.886 53.050 0.009 0.000 0.896 61 N CB -0.031 38.470 38.487 0.023 0.000 1.064 61 N HN -0.158 nan 8.380 nan 0.000 0.518 62 N N 0.095 118.800 118.700 0.009 0.000 2.828 62 N HA -0.172 4.604 4.740 0.059 0.000 0.248 62 N C -1.167 174.349 175.510 0.011 0.000 1.044 62 N CA 0.859 53.913 53.050 0.007 0.000 0.851 62 N CB -0.954 37.534 38.487 0.002 0.000 1.136 62 N HN 0.655 nan 8.380 nan 0.000 0.572 63 E N 0.971 121.188 120.200 0.029 0.000 2.343 63 E HA 0.196 4.581 4.350 0.059 0.000 0.269 63 E C 0.261 176.877 176.600 0.027 0.000 1.047 63 E CA -0.322 56.097 56.400 0.033 0.000 0.874 63 E CB 1.082 30.818 29.700 0.061 0.000 1.033 63 E HN 0.064 nan 8.360 nan 0.000 0.409 64 K N 1.115 121.499 120.400 -0.027 0.000 2.319 64 K HA 0.228 4.584 4.320 0.059 0.000 0.265 64 K C -0.026 176.604 176.600 0.051 0.000 1.000 64 K CA -0.241 55.979 56.287 -0.110 0.000 0.943 64 K CB 0.362 32.576 32.500 -0.477 0.000 0.950 64 K HN 0.642 nan 8.250 nan 0.000 0.485 65 C N -0.379 118.981 119.300 0.100 0.000 3.332 65 C HA 0.643 5.139 4.460 0.059 0.000 0.329 65 C C -1.147 174.008 174.990 0.276 0.000 1.434 65 C CA -1.173 57.974 59.018 0.214 0.000 1.314 65 C CB 0.650 28.489 27.740 0.165 0.000 1.664 65 C HN 0.626 nan 8.230 nan 0.000 0.457 66 I N 1.641 122.384 120.570 0.288 0.000 2.465 66 I HA 0.499 4.704 4.170 0.059 0.000 0.291 66 I C -0.626 175.661 176.117 0.283 0.000 1.014 66 I CA -0.561 60.927 61.300 0.312 0.000 1.093 66 I CB 1.688 39.870 38.000 0.303 0.000 1.267 66 I HN 0.665 nan 8.210 nan 0.000 0.431 67 I N 5.778 126.520 120.570 0.287 0.000 2.382 67 I HA 0.272 4.477 4.170 0.059 0.000 0.285 67 I C 0.034 176.356 176.117 0.341 0.000 1.007 67 I CA -0.617 60.837 61.300 0.257 0.000 1.142 67 I CB 1.583 39.722 38.000 0.231 0.000 1.289 67 I HN 0.425 nan 8.210 nan 0.000 0.453 68 K N 8.181 128.772 120.400 0.318 0.000 2.299 68 K HA 0.503 4.858 4.320 0.059 0.000 0.268 68 K C -0.725 176.027 176.600 0.253 0.000 1.075 68 K CA -0.455 56.013 56.287 0.302 0.000 0.936 68 K CB 0.605 33.351 32.500 0.410 0.000 1.228 68 K HN 0.565 nan 8.250 nan 0.000 0.454 69 I N 5.907 126.641 120.570 0.273 0.000 2.337 69 I HA 0.091 4.297 4.170 0.059 0.000 0.291 69 I C -0.465 175.766 176.117 0.191 0.000 1.046 69 I CA -0.897 60.543 61.300 0.233 0.000 1.324 69 I CB 0.558 38.727 38.000 0.282 0.000 1.409 69 I HN 0.358 nan 8.210 nan 0.000 0.494 70 L N 7.833 129.158 121.223 0.170 0.000 2.326 70 L HA 0.354 4.730 4.340 0.059 0.000 0.278 70 L C 0.436 177.397 176.870 0.151 0.000 1.092 70 L CA -0.104 54.834 54.840 0.163 0.000 0.810 70 L CB 0.294 42.448 42.059 0.159 0.000 1.153 70 L HN 0.454 nan 8.230 nan 0.000 0.439 71 K N 2.788 123.288 120.400 0.168 0.000 2.090 71 K HA 0.416 4.772 4.320 0.059 0.000 0.250 71 K C -2.239 174.462 176.600 0.169 0.000 1.004 71 K CA -1.691 54.691 56.287 0.158 0.000 0.919 71 K CB 0.278 32.871 32.500 0.155 0.000 1.045 71 K HN 0.321 nan 8.250 nan 0.000 0.471 72 P HA -0.049 nan 4.420 nan 0.000 0.262 72 P C -1.024 176.359 177.300 0.138 0.000 1.199 72 P CA 0.010 63.183 63.100 0.122 0.000 0.763 72 P CB 0.380 32.139 31.700 0.098 0.000 0.790 73 V N 0.352 120.319 119.914 0.089 0.000 3.188 73 V HA 0.546 4.702 4.120 0.059 0.000 0.305 73 V C -0.314 175.797 176.094 0.030 0.000 1.232 73 V CA -1.515 60.800 62.300 0.025 0.000 1.043 73 V CB 2.004 33.787 31.823 -0.067 0.000 1.068 73 V HN 0.126 nan 8.190 nan 0.000 0.439 74 K N 2.084 122.491 120.400 0.011 0.000 2.530 74 K HA 0.012 4.367 4.320 0.059 0.000 0.280 74 K C 1.391 178.024 176.600 0.053 0.000 1.004 74 K CA 1.023 57.330 56.287 0.034 0.000 1.071 74 K CB 0.964 33.481 32.500 0.029 0.000 0.876 74 K HN 1.025 nan 8.250 nan 0.000 0.487 75 K N 4.330 124.772 120.400 0.072 0.000 2.218 75 K HA -0.239 4.116 4.320 0.059 0.000 0.205 75 K C 1.430 178.095 176.600 0.108 0.000 1.046 75 K CA 1.963 58.306 56.287 0.094 0.000 0.933 75 K CB -0.163 32.397 32.500 0.099 0.000 0.728 75 K HN 0.650 nan 8.250 nan 0.000 0.454 76 K N 1.583 122.051 120.400 0.114 0.000 2.097 76 K HA -0.183 4.172 4.320 0.059 0.000 0.206 76 K C 2.179 178.893 176.600 0.191 0.000 1.049 76 K CA 1.570 57.968 56.287 0.185 0.000 0.933 76 K CB -0.194 32.415 32.500 0.182 0.000 0.717 76 K HN 0.195 nan 8.250 nan 0.000 0.442 77 K N 1.082 121.540 120.400 0.097 0.000 2.148 77 K HA -0.070 4.286 4.320 0.059 0.000 0.204 77 K C 1.998 178.612 176.600 0.024 0.000 1.050 77 K CA 1.152 57.457 56.287 0.029 0.000 0.942 77 K CB -0.027 32.455 32.500 -0.030 0.000 0.724 77 K HN 0.265 nan 8.250 nan 0.000 0.446 78 I N 0.750 121.356 120.570 0.060 0.000 2.333 78 I HA -0.206 4.000 4.170 0.059 0.000 0.246 78 I C 2.056 178.212 176.117 0.065 0.000 1.106 78 I CA 1.000 62.343 61.300 0.071 0.000 1.411 78 I CB -0.080 37.983 38.000 0.105 0.000 1.082 78 I HN 0.081 nan 8.210 nan 0.000 0.420 79 K N 0.515 120.972 120.400 0.096 0.000 2.147 79 K HA -0.205 4.150 4.320 0.059 0.000 0.205 79 K C 2.225 178.883 176.600 0.097 0.000 1.049 79 K CA 1.164 57.517 56.287 0.109 0.000 0.936 79 K CB -0.185 32.419 32.500 0.175 0.000 0.722 79 K HN 0.199 nan 8.250 nan 0.000 0.446 80 R N 1.521 122.018 120.500 -0.006 0.000 2.073 80 R HA -0.187 4.189 4.340 0.059 0.000 0.234 80 R C 2.212 178.428 176.300 -0.141 0.000 1.134 80 R CA 1.841 57.726 56.100 -0.359 0.000 0.952 80 R CB -0.054 29.827 30.300 -0.699 0.000 0.850 80 R HN 0.216 nan 8.270 nan 0.000 0.433 81 E N 0.306 120.473 120.200 -0.055 0.000 2.058 81 E HA -0.214 4.172 4.350 0.059 0.000 0.194 81 E C 1.994 178.612 176.600 0.030 0.000 0.997 81 E CA 1.711 58.127 56.400 0.026 0.000 0.801 81 E CB -0.120 29.626 29.700 0.077 0.000 0.746 81 E HN 0.421 nan 8.360 nan 0.000 0.450 82 I N 0.635 121.212 120.570 0.011 0.000 2.163 82 I HA -0.271 3.935 4.170 0.059 0.000 0.243 82 I C 2.577 178.675 176.117 -0.030 0.000 1.085 82 I CA 1.266 62.552 61.300 -0.024 0.000 1.347 82 I CB -0.222 37.747 38.000 -0.052 0.000 1.044 82 I HN 0.056 nan 8.210 nan 0.000 0.408 83 K N 1.445 121.852 120.400 0.010 0.000 2.097 83 K HA -0.097 4.258 4.320 0.059 0.000 0.206 83 K C 1.847 178.440 176.600 -0.012 0.000 1.049 83 K CA 1.541 57.851 56.287 0.039 0.000 0.933 83 K CB -0.308 32.299 32.500 0.178 0.000 0.717 83 K HN 0.259 nan 8.250 nan 0.000 0.442 84 I N 0.184 120.718 120.570 -0.060 0.000 2.202 84 I HA -0.261 3.944 4.170 0.059 0.000 0.242 84 I C 1.986 177.946 176.117 -0.261 0.000 1.091 84 I CA 0.956 62.129 61.300 -0.211 0.000 1.368 84 I CB -0.176 37.684 38.000 -0.233 0.000 1.058 84 I HN 0.109 nan 8.210 nan 0.000 0.410 85 L N 0.066 121.172 121.223 -0.195 0.000 2.042 85 L HA -0.285 4.090 4.340 0.059 0.000 0.210 85 L C 2.661 179.434 176.870 -0.161 0.000 1.076 85 L CA 1.585 56.294 54.840 -0.219 0.000 0.749 85 L CB -0.615 41.407 42.059 -0.061 0.000 0.893 85 L HN 0.323 nan 8.230 nan 0.000 0.432 86 Q N -0.431 119.304 119.800 -0.108 0.000 2.050 86 Q HA -0.182 4.194 4.340 0.059 0.000 0.202 86 Q C 2.052 178.027 176.000 -0.043 0.000 0.980 86 Q CA 1.462 57.223 55.803 -0.071 0.000 0.840 86 Q CB -0.189 28.515 28.738 -0.057 0.000 0.898 86 Q HN 0.511 nan 8.270 nan 0.000 0.424 87 N N 0.643 119.311 118.700 -0.053 0.000 2.149 87 N HA -0.124 4.652 4.740 0.059 0.000 0.188 87 N C 1.561 177.102 175.510 0.051 0.000 1.019 87 N CA 1.102 54.169 53.050 0.027 0.000 0.857 87 N CB -0.083 38.360 38.487 -0.073 0.000 0.997 87 N HN 0.246 nan 8.380 nan 0.000 0.426 88 L N -0.339 120.843 121.223 -0.068 0.000 2.567 88 L HA 0.185 4.560 4.340 0.059 0.000 0.225 88 L C 0.575 177.440 176.870 -0.008 0.000 1.119 88 L CA -0.402 54.437 54.840 -0.002 0.000 0.871 88 L CB 0.146 42.020 42.059 -0.307 0.000 1.036 88 L HN 0.052 nan 8.230 nan 0.000 0.459 89 C N 1.682 120.950 119.300 -0.053 0.000 2.592 89 C HA 0.319 4.815 4.460 0.059 0.000 0.408 89 C C 1.781 176.743 174.990 -0.047 0.000 1.436 89 C CA 1.023 60.007 59.018 -0.056 0.000 1.595 89 C CB -1.054 26.661 27.740 -0.042 0.000 2.487 89 C HN 0.874 nan 8.230 nan 0.000 0.610 90 G N 4.307 113.058 108.800 -0.082 0.000 2.232 90 G HA2 -0.103 3.892 3.960 0.059 0.000 0.226 90 G HA3 -0.103 3.892 3.960 0.059 0.000 0.226 90 G C 0.526 175.280 174.900 -0.243 0.000 0.996 90 G CA 0.183 45.217 45.100 -0.109 0.000 0.626 90 G HN 1.396 nan 8.290 nan 0.000 0.509 91 G N 1.327 109.890 108.800 -0.396 0.000 2.614 91 G HA2 0.488 4.484 3.960 0.059 0.000 0.239 91 G HA3 0.488 4.484 3.960 0.059 0.000 0.239 91 G C -1.454 173.120 174.900 -0.543 0.000 1.240 91 G CA 0.008 44.528 45.100 -0.968 0.000 0.842 91 G HN 0.338 nan 8.290 nan 0.000 0.584 92 P HA 0.022 nan 4.420 nan 0.000 0.262 92 P C -0.231 176.975 177.300 -0.156 0.000 1.199 92 P CA 0.012 62.955 63.100 -0.261 0.000 0.763 92 P CB 0.524 32.087 31.700 -0.228 0.000 0.790 93 N N 0.464 119.112 118.700 -0.088 0.000 2.741 93 N HA -0.128 4.648 4.740 0.059 0.000 0.251 93 N C -0.144 175.385 175.510 0.031 0.000 1.112 93 N CA 0.947 53.981 53.050 -0.025 0.000 0.750 93 N CB -1.417 37.046 38.487 -0.039 0.000 1.119 93 N HN 0.467 nan 8.380 nan 0.000 0.561 94 I N 0.620 121.198 120.570 0.013 0.000 2.331 94 I HA 0.215 4.420 4.170 0.059 0.000 0.292 94 I C 1.316 177.481 176.117 0.080 0.000 0.998 94 I CA -0.762 60.590 61.300 0.086 0.000 1.267 94 I CB 1.206 39.180 38.000 -0.043 0.000 1.386 94 I HN -0.183 nan 8.210 nan 0.000 0.476 95 V N 7.971 127.989 119.914 0.174 0.000 2.720 95 V HA -0.087 4.069 4.120 0.059 0.000 0.307 95 V C 0.652 176.844 176.094 0.163 0.000 1.071 95 V CA 0.316 62.712 62.300 0.160 0.000 1.199 95 V CB 0.187 32.109 31.823 0.165 0.000 0.900 95 V HN 0.682 nan 8.190 nan 0.000 0.494 96 K N 5.951 126.452 120.400 0.169 0.000 2.227 96 K HA 0.373 4.728 4.320 0.059 0.000 0.280 96 K C -0.641 176.070 176.600 0.186 0.000 1.041 96 K CA -0.683 55.681 56.287 0.128 0.000 0.905 96 K CB 1.389 33.934 32.500 0.076 0.000 1.068 96 K HN 0.538 nan 8.250 nan 0.000 0.470 97 L N 5.396 126.656 121.223 0.061 0.000 2.315 97 L HA 0.123 4.498 4.340 0.059 0.000 0.283 97 L C 0.242 177.029 176.870 -0.138 0.000 1.089 97 L CA 0.474 55.211 54.840 -0.172 0.000 0.833 97 L CB 0.294 42.225 42.059 -0.214 0.000 1.170 97 L HN 0.730 nan 8.230 nan 0.000 0.442 98 L N 3.067 124.191 121.223 -0.166 0.000 2.408 98 L HA 0.365 4.740 4.340 0.059 0.000 0.215 98 L C 0.120 176.933 176.870 -0.095 0.000 1.081 98 L CA 0.216 55.005 54.840 -0.086 0.000 0.840 98 L CB 0.023 42.057 42.059 -0.041 0.000 1.002 98 L HN 0.622 nan 8.230 nan 0.000 0.468 99 D N -1.240 119.048 120.400 -0.186 0.000 2.653 99 D HA 0.479 5.155 4.640 0.059 0.000 0.258 99 D C -1.507 174.691 176.300 -0.171 0.000 1.252 99 D CA -0.368 53.557 54.000 -0.125 0.000 0.777 99 D CB 2.342 43.111 40.800 -0.052 0.000 1.339 99 D HN -0.176 nan 8.370 nan 0.000 0.422 100 I N 1.377 121.908 120.570 -0.065 0.000 2.499 100 I HA 0.544 4.750 4.170 0.059 0.000 0.288 100 I C -0.059 176.192 176.117 0.224 0.000 1.048 100 I CA -0.971 60.325 61.300 -0.007 0.000 1.062 100 I CB 1.917 39.832 38.000 -0.141 0.000 1.238 100 I HN 0.234 nan 8.210 nan 0.000 0.426 101 V N 3.345 123.454 119.914 0.324 0.000 3.167 101 V HA 0.850 5.006 4.120 0.059 0.000 0.310 101 V C -1.023 175.244 176.094 0.289 0.000 1.207 101 V CA -0.840 61.694 62.300 0.390 0.000 1.059 101 V CB 2.387 34.363 31.823 0.256 0.000 1.079 101 V HN 0.938 nan 8.190 nan 0.000 0.446 102 R N -0.204 120.311 120.500 0.025 0.000 2.764 102 R HA 0.689 5.065 4.340 0.059 0.000 0.270 102 R C -1.542 174.678 176.300 -0.134 0.000 1.014 102 R CA -0.697 55.294 56.100 -0.182 0.000 0.904 102 R CB 1.314 31.209 30.300 -0.675 0.000 1.236 102 R HN 0.763 nan 8.270 nan 0.000 0.466 103 D N 0.513 120.850 120.400 -0.104 0.000 2.308 103 D HA -0.003 4.672 4.640 0.059 0.000 0.251 103 D C 0.631 176.876 176.300 -0.092 0.000 1.127 103 D CA -0.153 53.812 54.000 -0.059 0.000 0.876 103 D CB 1.778 42.568 40.800 -0.016 0.000 1.176 103 D HN 0.676 nan 8.370 nan 0.000 0.446 104 Q N 2.620 122.381 119.800 -0.065 0.000 2.291 104 Q HA -0.193 4.183 4.340 0.059 0.000 0.205 104 Q C 0.973 176.918 176.000 -0.092 0.000 0.970 104 Q CA 1.190 56.934 55.803 -0.098 0.000 0.876 104 Q CB 0.102 28.790 28.738 -0.083 0.000 0.935 104 Q HN 0.621 nan 8.270 nan 0.000 0.455 105 H N -0.936 118.095 119.070 -0.064 0.000 2.388 105 H HA 0.093 4.685 4.556 0.059 0.000 0.304 105 H C 2.022 177.322 175.328 -0.047 0.000 1.049 105 H CA 1.658 57.677 56.048 -0.047 0.000 1.371 105 H CB 0.386 30.128 29.762 -0.033 0.000 1.436 105 H HN 0.431 nan 8.280 nan 0.000 0.544 106 S N 0.013 115.773 115.700 0.100 0.000 2.503 106 S HA 0.053 4.559 4.470 0.059 0.000 0.217 106 S C 0.722 175.315 174.600 -0.012 0.000 0.999 106 S CA -0.144 58.082 58.200 0.044 0.000 0.914 106 S CB 0.537 63.758 63.200 0.034 0.000 0.782 106 S HN 0.164 nan 8.310 nan 0.000 0.520 107 K N 1.227 121.589 120.400 -0.064 0.000 3.129 107 K HA -0.108 4.248 4.320 0.059 0.000 0.273 107 K C -0.594 175.939 176.600 -0.112 0.000 1.123 107 K CA 0.848 57.044 56.287 -0.151 0.000 0.800 107 K CB -3.120 29.295 32.500 -0.143 0.000 1.238 107 K HN 0.550 nan 8.250 nan 0.000 0.492 108 T N 3.481 118.004 114.554 -0.052 0.000 2.784 108 T HA 0.224 4.610 4.350 0.059 0.000 0.291 108 T C -2.148 172.554 174.700 0.003 0.000 0.942 108 T CA -0.726 61.375 62.100 0.001 0.000 1.161 108 T CB 0.806 69.689 68.868 0.026 0.000 0.885 108 T HN 0.040 nan 8.240 nan 0.000 0.534 109 P HA 0.444 nan 4.420 nan 0.000 0.288 109 P C -0.957 176.441 177.300 0.163 0.000 1.267 109 P CA -0.671 62.519 63.100 0.149 0.000 0.815 109 P CB 1.015 32.876 31.700 0.269 0.000 0.989 110 S N 2.007 117.811 115.700 0.172 0.000 2.532 110 S HA 0.503 5.009 4.470 0.059 0.000 0.299 110 S C -0.334 174.315 174.600 0.081 0.000 1.105 110 S CA -0.679 57.603 58.200 0.136 0.000 1.018 110 S CB 0.581 63.851 63.200 0.116 0.000 1.021 110 S HN 0.246 nan 8.310 nan 0.000 0.483 111 L N 3.683 124.930 121.223 0.040 0.000 2.292 111 L HA 0.516 4.891 4.340 0.059 0.000 0.284 111 L C -0.643 176.051 176.870 -0.293 0.000 1.065 111 L CA -0.730 54.005 54.840 -0.175 0.000 0.806 111 L CB 0.548 42.489 42.059 -0.196 0.000 1.175 111 L HN 0.419 nan 8.230 nan 0.000 0.431 112 I N 3.495 123.786 120.570 -0.465 0.000 2.339 112 I HA 0.396 4.602 4.170 0.059 0.000 0.290 112 I C -0.195 175.650 176.117 -0.452 0.000 0.994 112 I CA -0.168 60.882 61.300 -0.417 0.000 1.191 112 I CB 0.906 38.518 38.000 -0.646 0.000 1.343 112 I HN 0.348 nan 8.210 nan 0.000 0.458 113 F N 3.310 123.240 119.950 -0.034 0.000 2.575 113 F HA 0.372 4.934 4.527 0.059 0.000 0.330 113 F C 0.856 176.686 175.800 0.049 0.000 1.056 113 F CA -0.995 57.015 58.000 0.015 0.000 0.964 113 F CB 0.960 39.989 39.000 0.047 0.000 1.258 113 F HN 0.471 nan 8.300 nan 0.000 0.484 114 E N 0.540 120.912 120.200 0.286 0.000 2.415 114 E HA -0.042 4.344 4.350 0.059 0.000 0.262 114 E C -1.506 175.237 176.600 0.239 0.000 1.038 114 E CA -0.331 56.201 56.400 0.219 0.000 0.921 114 E CB 0.594 30.392 29.700 0.163 0.000 0.950 114 E HN 0.611 nan 8.360 nan 0.000 0.438 115 Y N 3.084 123.451 120.300 0.112 0.000 2.336 115 Y HA 0.336 4.923 4.550 0.061 0.000 0.335 115 Y C -1.001 174.944 175.900 0.075 0.000 1.046 115 Y CA -0.630 57.526 58.100 0.093 0.000 1.198 115 Y CB 0.979 39.492 38.460 0.089 0.000 1.182 115 Y HN 0.349 nan 8.280 nan 0.000 0.502 116 V N 6.286 125.856 119.914 -0.572 0.000 2.448 116 V HA 0.166 4.322 4.120 0.059 0.000 0.295 116 V C -0.312 175.349 176.094 -0.722 0.000 1.025 116 V CA -1.187 60.860 62.300 -0.422 0.000 0.859 116 V CB 1.509 33.208 31.823 -0.206 0.000 0.988 116 V HN 0.753 nan 8.190 nan 0.000 0.431 117 N N 4.176 122.664 118.700 -0.352 0.000 2.895 117 N HA 0.038 4.814 4.740 0.059 0.000 0.277 117 N C -0.053 175.408 175.510 -0.082 0.000 1.185 117 N CA 0.113 53.077 53.050 -0.144 0.000 1.106 117 N CB -0.404 38.168 38.487 0.142 0.000 1.422 117 N HN 0.753 nan 8.380 nan 0.000 0.521 118 N N 0.678 119.293 118.700 -0.142 0.000 2.518 118 N HA 0.135 4.911 4.740 0.059 0.000 0.266 118 N C -0.953 174.538 175.510 -0.031 0.000 1.196 118 N CA 0.254 53.256 53.050 -0.080 0.000 0.947 118 N CB 0.610 39.040 38.487 -0.096 0.000 1.098 118 N HN 0.168 nan 8.380 nan 0.000 0.450 119 T N 2.116 116.652 114.554 -0.029 0.000 2.771 119 T HA 0.093 4.479 4.350 0.059 0.000 0.281 119 T C -0.713 173.944 174.700 -0.071 0.000 0.982 119 T CA -0.535 61.546 62.100 -0.031 0.000 0.978 119 T CB 0.666 69.524 68.868 -0.018 0.000 0.930 119 T HN 0.499 nan 8.240 nan 0.000 0.447 120 D N 2.312 122.663 120.400 -0.082 0.000 2.658 120 D HA -0.123 4.552 4.640 0.059 0.000 0.230 120 D C 1.141 177.287 176.300 -0.258 0.000 1.118 120 D CA -0.277 53.638 54.000 -0.142 0.000 0.848 120 D CB 0.264 40.962 40.800 -0.171 0.000 1.160 120 D HN 0.531 nan 8.370 nan 0.000 0.497 121 F N 3.731 123.432 119.950 -0.415 0.000 2.216 121 F HA -0.063 4.500 4.527 0.061 0.000 0.300 121 F C 1.742 177.137 175.800 -0.675 0.000 1.085 121 F CA 0.772 58.276 58.000 -0.828 0.000 1.326 121 F CB -0.422 37.866 39.000 -1.187 0.000 1.027 121 F HN 0.210 nan 8.300 nan 0.000 0.497 122 K N 0.881 120.582 120.400 -1.165 0.000 2.283 122 K HA -0.006 4.350 4.320 0.059 0.000 0.202 122 K C 2.009 178.392 176.600 -0.363 0.000 1.048 122 K CA 1.303 57.124 56.287 -0.777 0.000 0.948 122 K CB -0.267 31.796 32.500 -0.729 0.000 0.742 122 K HN 0.393 nan 8.250 nan 0.000 0.458 123 V N 0.526 120.259 119.914 -0.302 0.000 3.085 123 V HA -0.083 4.073 4.120 0.059 0.000 0.245 123 V C 1.955 177.991 176.094 -0.097 0.000 1.114 123 V CA 0.338 62.545 62.300 -0.155 0.000 1.108 123 V CB -0.083 31.665 31.823 -0.124 0.000 0.798 123 V HN 0.092 nan 8.190 nan 0.000 0.471 124 L N -0.262 120.881 121.223 -0.132 0.000 2.005 124 L HA -0.111 4.265 4.340 0.059 0.000 0.207 124 L C 2.467 179.387 176.870 0.084 0.000 1.072 124 L CA 2.298 57.102 54.840 -0.060 0.000 0.744 124 L CB -0.791 41.207 42.059 -0.102 0.000 0.895 124 L HN 0.283 nan 8.230 nan 0.000 0.433 125 Y N 0.313 120.590 120.300 -0.039 0.000 2.128 125 Y HA -0.095 4.492 4.550 0.062 0.000 0.284 125 Y C -0.072 175.834 175.900 0.009 0.000 1.154 125 Y CA 0.809 58.907 58.100 -0.003 0.000 1.149 125 Y CB -2.720 35.769 38.460 0.048 0.000 0.976 125 Y HN 0.311 nan 8.280 nan 0.000 0.505 126 P HA -0.108 nan 4.420 nan 0.000 0.223 126 P C 1.492 178.852 177.300 0.100 0.000 1.144 126 P CA 2.233 65.397 63.100 0.106 0.000 0.783 126 P CB -0.291 31.444 31.700 0.058 0.000 0.771 127 T N -4.380 110.230 114.554 0.092 0.000 3.081 127 T HA 0.127 4.513 4.350 0.059 0.000 0.250 127 T C 0.624 175.396 174.700 0.119 0.000 1.100 127 T CA -0.062 62.092 62.100 0.090 0.000 1.038 127 T CB -0.725 68.188 68.868 0.074 0.000 0.962 127 T HN -0.077 nan 8.240 nan 0.000 0.516 128 L N 3.550 124.847 121.223 0.124 0.000 2.426 128 L HA 0.331 4.706 4.340 0.059 0.000 0.271 128 L C 1.242 178.216 176.870 0.173 0.000 1.169 128 L CA -0.721 54.209 54.840 0.149 0.000 0.836 128 L CB 0.722 42.858 42.059 0.130 0.000 1.112 128 L HN 0.324 nan 8.230 nan 0.000 0.465 129 T N -2.445 112.223 114.554 0.190 0.000 2.788 129 T HA 0.000 4.386 4.350 0.059 0.000 0.287 129 T C 0.850 175.650 174.700 0.167 0.000 1.007 129 T CA -0.534 61.677 62.100 0.185 0.000 1.005 129 T CB 1.139 70.107 68.868 0.166 0.000 1.012 129 T HN 0.685 nan 8.240 nan 0.000 0.530 130 D N -0.320 120.177 120.400 0.163 0.000 2.116 130 D HA -0.230 4.445 4.640 0.059 0.000 0.193 130 D C 1.587 177.933 176.300 0.077 0.000 0.998 130 D CA 1.673 55.729 54.000 0.094 0.000 0.836 130 D CB -0.568 40.279 40.800 0.079 0.000 0.951 130 D HN 0.713 nan 8.370 nan 0.000 0.449 131 Y N 1.105 121.403 120.300 -0.004 0.000 2.181 131 Y HA -0.147 4.439 4.550 0.061 0.000 0.288 131 Y C 1.882 177.795 175.900 0.021 0.000 1.146 131 Y CA 1.999 60.077 58.100 -0.036 0.000 1.164 131 Y CB -0.294 38.132 38.460 -0.057 0.000 0.982 131 Y HN -0.052 nan 8.280 nan 0.000 0.515 132 D N 0.363 120.827 120.400 0.107 0.000 2.116 132 D HA -0.244 4.431 4.640 0.059 0.000 0.193 132 D C 2.320 178.695 176.300 0.126 0.000 0.998 132 D CA 2.058 56.130 54.000 0.120 0.000 0.836 132 D CB -0.448 40.525 40.800 0.289 0.000 0.951 132 D HN 0.443 nan 8.370 nan 0.000 0.449 133 I N 0.861 121.502 120.570 0.118 0.000 2.127 133 I HA -0.283 3.922 4.170 0.059 0.000 0.241 133 I C 2.618 178.828 176.117 0.156 0.000 1.075 133 I CA 1.208 62.594 61.300 0.142 0.000 1.334 133 I CB -0.144 37.926 38.000 0.117 0.000 1.040 133 I HN -0.058 nan 8.210 nan 0.000 0.405 134 R N -0.370 120.132 120.500 0.005 0.000 2.083 134 R HA -0.240 4.136 4.340 0.059 0.000 0.237 134 R C 2.414 178.708 176.300 -0.009 0.000 1.137 134 R CA 2.020 58.068 56.100 -0.087 0.000 0.951 134 R CB -0.770 29.206 30.300 -0.540 0.000 0.851 134 R HN 0.380 nan 8.270 nan 0.000 0.434 135 Y N 0.512 120.574 120.300 -0.396 0.000 2.114 135 Y HA -0.281 4.307 4.550 0.062 0.000 0.284 135 Y C 1.914 177.710 175.900 -0.174 0.000 1.143 135 Y CA 1.469 59.322 58.100 -0.412 0.000 1.135 135 Y CB -0.419 37.653 38.460 -0.647 0.000 0.980 135 Y HN -0.034 nan 8.280 nan 0.000 0.499 136 Y N -0.186 120.085 120.300 -0.048 0.000 2.242 136 Y HA -0.220 4.366 4.550 0.059 0.000 0.291 136 Y C 2.474 178.306 175.900 -0.115 0.000 1.137 136 Y CA 0.991 59.026 58.100 -0.109 0.000 1.181 136 Y CB -0.531 37.947 38.460 0.030 0.000 0.989 136 Y HN 0.165 nan 8.280 nan 0.000 0.527 137 I N -1.369 119.280 120.570 0.131 0.000 2.252 137 I HA -0.330 3.875 4.170 0.059 0.000 0.245 137 I C 2.184 178.247 176.117 -0.089 0.000 1.102 137 I CA 1.465 62.818 61.300 0.088 0.000 1.385 137 I CB -1.369 36.778 38.000 0.244 0.000 1.064 137 I HN 0.220 nan 8.210 nan 0.000 0.414 138 Y N 2.361 122.480 120.300 -0.303 0.000 2.128 138 Y HA -0.256 4.316 4.550 0.037 0.000 0.284 138 Y C 2.625 178.271 175.900 -0.423 0.000 1.154 138 Y CA 1.824 59.570 58.100 -0.589 0.000 1.149 138 Y CB -0.049 38.092 38.460 -0.532 0.000 0.976 138 Y HN 0.154 nan 8.280 nan 0.000 0.505 139 E N -0.192 119.826 120.200 -0.302 0.000 2.077 139 E HA -0.193 4.192 4.350 0.059 0.000 0.193 139 E C 2.209 178.665 176.600 -0.239 0.000 0.989 139 E CA 1.122 57.339 56.400 -0.305 0.000 0.800 139 E CB -0.724 28.789 29.700 -0.311 0.000 0.746 139 E HN 0.452 nan 8.360 nan 0.000 0.452 140 L N 0.996 122.110 121.223 -0.182 0.000 2.046 140 L HA -0.135 4.240 4.340 0.059 0.000 0.208 140 L C 2.273 179.018 176.870 -0.209 0.000 1.077 140 L CA 1.403 56.148 54.840 -0.158 0.000 0.747 140 L CB -0.739 41.247 42.059 -0.121 0.000 0.896 140 L HN 0.073 nan 8.230 nan 0.000 0.432 141 L N -0.616 120.439 121.223 -0.280 0.000 2.081 141 L HA -0.282 4.094 4.340 0.059 0.000 0.212 141 L C 2.608 179.285 176.870 -0.320 0.000 1.080 141 L CA 1.588 56.240 54.840 -0.314 0.000 0.754 141 L CB -0.550 41.239 42.059 -0.450 0.000 0.893 141 L HN 0.302 nan 8.230 nan 0.000 0.433 142 K N -0.258 119.913 120.400 -0.383 0.000 2.057 142 K HA -0.169 4.186 4.320 0.059 0.000 0.207 142 K C 2.219 178.729 176.600 -0.149 0.000 1.049 142 K CA 1.399 57.510 56.287 -0.293 0.000 0.931 142 K CB -0.292 32.033 32.500 -0.292 0.000 0.714 142 K HN 0.313 nan 8.250 nan 0.000 0.440 143 A N 1.467 124.213 122.820 -0.124 0.000 1.902 143 A HA -0.120 4.236 4.320 0.059 0.000 0.217 143 A C 2.143 179.719 177.584 -0.013 0.000 1.181 143 A CA 1.221 53.252 52.037 -0.011 0.000 0.623 143 A CB -0.556 18.455 19.000 0.019 0.000 0.818 143 A HN 0.139 nan 8.150 nan 0.000 0.443 144 L N -0.829 120.300 121.223 -0.156 0.000 2.044 144 L HA -0.158 4.218 4.340 0.059 0.000 0.205 144 L C 2.438 179.002 176.870 -0.510 0.000 1.075 144 L CA 1.729 56.348 54.840 -0.368 0.000 0.747 144 L CB -0.591 41.262 42.059 -0.344 0.000 0.903 144 L HN 0.474 nan 8.230 nan 0.000 0.435 145 D N -0.713 119.540 120.400 -0.245 0.000 2.149 145 D HA -0.296 4.380 4.640 0.059 0.000 0.198 145 D C 2.064 178.274 176.300 -0.150 0.000 0.990 145 D CA 1.293 55.226 54.000 -0.112 0.000 0.839 145 D CB -0.058 40.722 40.800 -0.034 0.000 0.948 145 D HN 0.296 nan 8.370 nan 0.000 0.460 146 Y N 0.737 120.910 120.300 -0.212 0.000 2.145 146 Y HA -0.206 4.376 4.550 0.053 0.000 0.286 146 Y C 2.603 178.374 175.900 -0.216 0.000 1.145 146 Y CA 1.912 59.896 58.100 -0.195 0.000 1.148 146 Y CB -0.798 37.577 38.460 -0.142 0.000 0.981 146 Y HN 0.376 nan 8.280 nan 0.000 0.507 147 C N -0.596 118.589 119.300 -0.192 0.000 2.435 147 C HA -0.122 4.374 4.460 0.059 0.000 0.279 147 C C 2.490 177.365 174.990 -0.192 0.000 1.321 147 C CA 1.100 60.005 59.018 -0.188 0.000 1.752 147 C CB -1.549 26.284 27.740 0.154 0.000 1.959 147 C HN 0.540 nan 8.230 nan 0.000 0.500 148 H N 2.427 121.306 119.070 -0.318 0.000 2.353 148 H HA -0.054 4.533 4.556 0.051 0.000 0.300 148 H C 2.715 177.395 175.328 -1.081 0.000 1.090 148 H CA 2.368 58.012 56.048 -0.674 0.000 1.327 148 H CB -0.749 28.695 29.762 -0.530 0.000 1.383 148 H HN 0.762 nan 8.280 nan 0.000 0.508 149 S N 0.368 115.374 115.700 -1.157 0.000 2.474 149 S HA -0.096 4.410 4.470 0.059 0.000 0.235 149 S C 1.411 175.542 174.600 -0.781 0.000 0.997 149 S CA 0.740 57.965 58.200 -1.624 0.000 0.949 149 S CB 0.085 62.647 63.200 -1.063 0.000 0.766 149 S HN 0.267 nan 8.310 nan 0.000 0.517 150 Q N 0.618 120.074 119.800 -0.573 0.000 2.204 150 Q HA 0.332 4.708 4.340 0.059 0.000 0.209 150 Q C 1.082 177.097 176.000 0.026 0.000 0.861 150 Q CA 0.446 56.072 55.803 -0.296 0.000 0.971 150 Q CB 0.126 28.629 28.738 -0.390 0.000 1.095 150 Q HN 0.743 nan 8.270 nan 0.000 0.486 151 G N 1.406 110.230 108.800 0.040 0.000 2.198 151 G HA2 -0.265 3.731 3.960 0.059 0.000 0.257 151 G HA3 -0.265 3.731 3.960 0.059 0.000 0.257 151 G C 0.028 175.162 174.900 0.389 0.000 1.042 151 G CA 0.168 45.483 45.100 0.358 0.000 0.791 151 G HN 0.356 nan 8.290 nan 0.000 0.502 152 I N -0.342 120.416 120.570 0.314 0.000 2.608 152 I HA 0.561 4.766 4.170 0.059 0.000 0.295 152 I C 0.360 176.734 176.117 0.428 0.000 1.049 152 I CA -1.037 60.375 61.300 0.187 0.000 1.063 152 I CB 1.941 39.898 38.000 -0.073 0.000 1.248 152 I HN 0.009 nan 8.210 nan 0.000 0.424 153 M N 4.407 124.174 119.600 0.278 0.000 2.294 153 M HA 0.310 4.826 4.480 0.059 0.000 0.335 153 M C 0.912 177.355 176.300 0.239 0.000 1.079 153 M CA -0.607 54.880 55.300 0.312 0.000 0.982 153 M CB 1.887 34.538 32.600 0.085 0.000 1.651 153 M HN 0.598 nan 8.290 nan 0.000 0.437 154 H N 4.039 123.202 119.070 0.155 0.000 2.333 154 H HA 0.065 4.657 4.556 0.060 0.000 0.302 154 H C 0.447 175.711 175.328 -0.107 0.000 1.075 154 H CA 2.038 58.038 56.048 -0.078 0.000 1.348 154 H CB 0.529 30.099 29.762 -0.320 0.000 1.393 154 H HN 0.756 nan 8.280 nan 0.000 0.509 155 R N -0.212 120.352 120.500 0.107 0.000 3.989 155 R HA -0.180 4.196 4.340 0.059 0.000 0.377 155 R C -0.636 175.681 176.300 0.028 0.000 1.158 155 R CA 1.067 57.183 56.100 0.026 0.000 1.035 155 R CB -1.755 28.535 30.300 -0.018 0.000 1.557 155 R HN 0.334 nan 8.270 nan 0.000 0.551 156 D N 0.111 120.619 120.400 0.179 0.000 3.078 156 D HA 0.161 4.837 4.640 0.059 0.000 0.363 156 D C -0.797 175.523 176.300 0.033 0.000 1.391 156 D CA -0.167 53.881 54.000 0.080 0.000 0.754 156 D CB 0.826 41.601 40.800 -0.042 0.000 1.238 156 D HN -0.019 nan 8.370 nan 0.000 0.500 157 V N 2.578 122.433 119.914 -0.099 0.000 2.470 157 V HA 0.329 4.484 4.120 0.059 0.000 0.276 157 V C 0.381 176.189 176.094 -0.477 0.000 1.040 157 V CA 0.460 62.545 62.300 -0.359 0.000 1.008 157 V CB 0.521 32.170 31.823 -0.290 0.000 0.990 157 V HN 0.312 nan 8.190 nan 0.000 0.477 158 K N 4.004 124.037 120.400 -0.612 0.000 2.607 158 K HA 0.493 4.848 4.320 0.059 0.000 0.287 158 K C -2.902 173.297 176.600 -0.667 0.000 0.996 158 K CA -1.618 54.057 56.287 -1.019 0.000 0.876 158 K CB 1.314 33.155 32.500 -1.097 0.000 1.496 158 K HN 0.056 nan 8.250 nan 0.000 0.415 159 P HA -0.171 nan 4.420 nan 0.000 0.216 159 P C 0.555 177.441 177.300 -0.690 0.000 1.150 159 P CA 1.462 64.096 63.100 -0.776 0.000 0.843 159 P CB -0.092 30.685 31.700 -1.539 0.000 0.787 160 H N -1.934 116.796 119.070 -0.568 0.000 2.518 160 H HA -0.015 4.577 4.556 0.060 0.000 0.289 160 H C 0.830 176.032 175.328 -0.211 0.000 1.051 160 H CA 0.693 56.592 56.048 -0.248 0.000 1.280 160 H CB -0.241 29.445 29.762 -0.126 0.000 1.380 160 H HN 0.095 nan 8.280 nan 0.000 0.566 161 N N 0.093 118.694 118.700 -0.165 0.000 2.214 161 N HA 0.083 4.859 4.740 0.059 0.000 0.214 161 N C -1.000 174.385 175.510 -0.209 0.000 1.132 161 N CA 0.168 53.114 53.050 -0.174 0.000 0.856 161 N CB 1.539 39.917 38.487 -0.181 0.000 1.020 161 N HN -0.030 nan 8.380 nan 0.000 0.509 162 V N 2.200 121.994 119.914 -0.200 0.000 2.325 162 V HA 0.347 4.503 4.120 0.059 0.000 0.280 162 V C -0.229 175.791 176.094 -0.123 0.000 1.016 162 V CA -0.568 61.632 62.300 -0.166 0.000 0.818 162 V CB 1.523 33.243 31.823 -0.172 0.000 1.019 162 V HN 0.054 nan 8.190 nan 0.000 0.434 163 M N 5.813 125.351 119.600 -0.103 0.000 2.146 163 M HA 0.518 5.033 4.480 0.059 0.000 0.357 163 M C -0.512 175.738 176.300 -0.085 0.000 1.261 163 M CA -0.037 55.206 55.300 -0.095 0.000 1.106 163 M CB 0.937 33.475 32.600 -0.104 0.000 1.612 163 M HN 0.390 nan 8.290 nan 0.000 0.470 164 I N 2.456 122.967 120.570 -0.098 0.000 2.418 164 I HA 0.183 4.388 4.170 0.059 0.000 0.287 164 I C -0.049 176.062 176.117 -0.012 0.000 1.008 164 I CA -0.602 60.636 61.300 -0.105 0.000 1.104 164 I CB 1.916 39.712 38.000 -0.341 0.000 1.264 164 I HN 0.476 nan 8.210 nan 0.000 0.438 165 D N 5.245 125.687 120.400 0.071 0.000 2.479 165 D HA 0.049 4.724 4.640 0.059 0.000 0.218 165 D C 1.013 177.444 176.300 0.218 0.000 1.131 165 D CA 0.030 54.096 54.000 0.110 0.000 0.916 165 D CB 0.476 41.332 40.800 0.092 0.000 1.022 165 D HN 0.468 nan 8.370 nan 0.000 0.515 166 H N 2.918 122.051 119.070 0.104 0.000 2.353 166 H HA -0.130 4.461 4.556 0.058 0.000 0.300 166 H C 1.503 176.933 175.328 0.170 0.000 1.090 166 H CA 2.173 58.333 56.048 0.188 0.000 1.327 166 H CB 0.391 30.236 29.762 0.137 0.000 1.383 166 H HN 0.477 nan 8.280 nan 0.000 0.508 167 E N 0.158 120.411 120.200 0.089 0.000 2.058 167 E HA -0.097 4.288 4.350 0.059 0.000 0.194 167 E C 1.753 178.368 176.600 0.025 0.000 0.997 167 E CA 1.350 57.752 56.400 0.002 0.000 0.801 167 E CB -0.269 29.454 29.700 0.037 0.000 0.746 167 E HN 0.539 nan 8.360 nan 0.000 0.450 168 L N 0.577 121.851 121.223 0.084 0.000 2.612 168 L HA 0.202 4.578 4.340 0.059 0.000 0.230 168 L C 0.168 177.118 176.870 0.135 0.000 1.140 168 L CA 0.002 54.896 54.840 0.090 0.000 0.896 168 L CB -0.234 41.884 42.059 0.098 0.000 1.065 168 L HN 0.137 nan 8.230 nan 0.000 0.447 169 R N 0.907 121.517 120.500 0.184 0.000 3.314 169 R HA -0.217 4.158 4.340 0.059 0.000 0.243 169 R C 0.332 176.896 176.300 0.439 0.000 0.954 169 R CA 0.751 57.047 56.100 0.328 0.000 0.645 169 R CB -1.558 28.761 30.300 0.031 0.000 1.022 169 R HN 0.344 nan 8.270 nan 0.000 0.468 170 K N 1.299 121.909 120.400 0.349 0.000 2.206 170 K HA 0.463 4.819 4.320 0.059 0.000 0.264 170 K C -0.745 176.000 176.600 0.242 0.000 0.967 170 K CA -0.579 55.859 56.287 0.252 0.000 0.844 170 K CB 1.096 33.687 32.500 0.152 0.000 1.099 170 K HN 0.159 nan 8.250 nan 0.000 0.441 171 L N 3.864 125.200 121.223 0.188 0.000 2.362 171 L HA 0.600 4.976 4.340 0.059 0.000 0.271 171 L C -1.235 175.662 176.870 0.045 0.000 1.002 171 L CA -0.732 54.173 54.840 0.107 0.000 0.818 171 L CB 1.475 43.614 42.059 0.133 0.000 1.298 171 L HN 0.626 nan 8.230 nan 0.000 0.420 172 R N 4.366 124.873 120.500 0.012 0.000 2.538 172 R HA 0.421 4.796 4.340 0.059 0.000 0.292 172 R C -1.454 174.849 176.300 0.007 0.000 1.008 172 R CA -0.863 55.250 56.100 0.021 0.000 0.896 172 R CB 1.942 32.256 30.300 0.023 0.000 1.187 172 R HN 0.530 nan 8.270 nan 0.000 0.440 173 L N 5.520 126.779 121.223 0.061 0.000 2.325 173 L HA 0.385 4.761 4.340 0.059 0.000 0.284 173 L C 0.121 177.086 176.870 0.159 0.000 1.089 173 L CA -0.027 54.826 54.840 0.022 0.000 0.836 173 L CB -0.079 42.002 42.059 0.037 0.000 1.184 173 L HN 0.654 nan 8.230 nan 0.000 0.444 174 I N 0.785 121.341 120.570 -0.023 0.000 3.619 174 I HA 0.605 4.811 4.170 0.059 0.000 0.284 174 I C -0.200 175.798 176.117 -0.197 0.000 1.240 174 I CA -0.900 60.386 61.300 -0.022 0.000 1.016 174 I CB 0.828 38.737 38.000 -0.152 0.000 1.374 174 I HN 0.567 nan 8.210 nan 0.000 0.553 175 D N 0.947 121.245 120.400 -0.171 0.000 3.357 175 D HA -0.211 4.465 4.640 0.059 0.000 0.238 175 D C -0.808 175.204 176.300 -0.480 0.000 1.126 175 D CA 0.710 54.584 54.000 -0.210 0.000 0.984 175 D CB -0.721 39.976 40.800 -0.172 0.000 0.925 175 D HN 0.667 nan 8.370 nan 0.000 0.414 176 W N 0.953 122.169 121.300 -0.139 0.000 3.325 176 W HA 0.446 5.139 4.660 0.054 0.000 0.370 176 W C 2.218 178.621 176.519 -0.194 0.000 1.169 176 W CA 0.081 57.284 57.345 -0.237 0.000 1.874 176 W CB 0.135 29.529 29.460 -0.111 0.000 1.076 176 W HN 0.438 nan 8.180 nan 0.000 0.684 177 G N 0.080 108.854 108.800 -0.043 0.000 2.509 177 G HA2 -0.140 3.856 3.960 0.059 0.000 0.218 177 G HA3 -0.140 3.856 3.960 0.059 0.000 0.218 177 G C 1.206 176.061 174.900 -0.075 0.000 1.124 177 G CA 0.582 45.665 45.100 -0.028 0.000 0.776 177 G HN 0.309 nan 8.290 nan 0.000 0.547 178 L N 0.101 121.238 121.223 -0.142 0.000 2.766 178 L HA 0.396 4.771 4.340 0.059 0.000 0.242 178 L C 1.559 178.356 176.870 -0.122 0.000 1.136 178 L CA -0.455 54.317 54.840 -0.114 0.000 0.933 178 L CB 0.325 42.321 42.059 -0.105 0.000 1.241 178 L HN 0.175 nan 8.230 nan 0.000 0.522 179 A N 0.649 123.369 122.820 -0.167 0.000 2.483 179 A HA 0.271 4.627 4.320 0.059 0.000 0.238 179 A C 0.123 177.663 177.584 -0.073 0.000 1.070 179 A CA 0.425 52.402 52.037 -0.100 0.000 0.770 179 A CB 0.321 19.341 19.000 0.034 0.000 1.008 179 A HN 0.145 nan 8.150 nan 0.000 0.497 180 E N 0.115 120.282 120.200 -0.055 0.000 2.369 180 E HA 0.494 4.880 4.350 0.059 0.000 0.270 180 E C -1.434 175.146 176.600 -0.033 0.000 0.909 180 E CA -0.461 55.940 56.400 0.001 0.000 0.775 180 E CB 1.429 31.164 29.700 0.059 0.000 1.270 180 E HN 0.459 nan 8.360 nan 0.000 0.445 181 F N 1.411 121.430 119.950 0.114 0.000 2.443 181 F HA 0.107 4.671 4.527 0.060 0.000 0.353 181 F C 0.527 176.276 175.800 -0.086 0.000 1.101 181 F CA -0.308 57.725 58.000 0.055 0.000 1.226 181 F CB 0.272 39.322 39.000 0.083 0.000 1.140 181 F HN 0.303 nan 8.300 nan 0.000 0.557 182 Y N 4.685 124.940 120.300 -0.076 0.000 2.393 182 Y HA 0.261 4.850 4.550 0.066 0.000 0.338 182 Y C -0.533 175.198 175.900 -0.281 0.000 1.029 182 Y CA -0.542 57.438 58.100 -0.201 0.000 1.239 182 Y CB -0.081 38.127 38.460 -0.420 0.000 1.170 182 Y HN 0.428 nan 8.280 nan 0.000 0.515 183 H N 7.042 125.601 119.070 -0.851 0.000 2.609 183 H HA 0.270 4.863 4.556 0.061 0.000 0.344 183 H C -2.565 172.205 175.328 -0.930 0.000 1.040 183 H CA -2.197 53.400 56.048 -0.752 0.000 1.216 183 H CB 1.698 31.174 29.762 -0.475 0.000 1.529 183 H HN 0.527 nan 8.280 nan 0.000 0.519 184 P HA -0.001 nan 4.420 nan 0.000 0.260 184 P C 1.072 178.285 177.300 -0.145 0.000 1.185 184 P CA 1.179 64.145 63.100 -0.224 0.000 0.763 184 P CB 0.252 31.936 31.700 -0.026 0.000 0.776 185 G N 2.067 110.826 108.800 -0.069 0.000 2.176 185 G HA2 -0.288 3.708 3.960 0.059 0.000 0.253 185 G HA3 -0.288 3.708 3.960 0.059 0.000 0.253 185 G C 0.288 175.097 174.900 -0.151 0.000 0.979 185 G CA 0.074 45.135 45.100 -0.065 0.000 0.641 185 G HN 0.676 nan 8.290 nan 0.000 0.530 186 K N 1.178 121.428 120.400 -0.249 0.000 2.326 186 K HA 0.381 4.736 4.320 0.059 0.000 0.275 186 K C 0.154 176.432 176.600 -0.537 0.000 1.018 186 K CA -0.105 55.916 56.287 -0.443 0.000 0.962 186 K CB 0.265 32.381 32.500 -0.639 0.000 0.953 186 K HN 0.328 nan 8.250 nan 0.000 0.475 187 E N 3.055 122.955 120.200 -0.499 0.000 2.167 187 E HA 0.109 4.495 4.350 0.059 0.000 0.284 187 E C -1.119 175.155 176.600 -0.544 0.000 1.016 187 E CA -0.378 55.791 56.400 -0.386 0.000 0.817 187 E CB 0.713 30.289 29.700 -0.208 0.000 1.080 187 E HN 0.394 nan 8.360 nan 0.000 0.397 188 Y N 1.229 121.365 120.300 -0.274 0.000 2.534 188 Y HA 0.143 4.729 4.550 0.061 0.000 0.329 188 Y C 0.875 176.763 175.900 -0.019 0.000 1.154 188 Y CA -0.946 57.022 58.100 -0.220 0.000 1.192 188 Y CB 0.822 38.948 38.460 -0.557 0.000 1.275 188 Y HN 0.412 nan 8.280 nan 0.000 0.491 189 N N 0.901 119.743 118.700 0.237 0.000 2.483 189 N HA 0.012 4.788 4.740 0.059 0.000 0.264 189 N C 0.549 176.236 175.510 0.295 0.000 1.197 189 N CA 0.224 53.394 53.050 0.200 0.000 0.927 189 N CB 1.406 39.986 38.487 0.154 0.000 1.065 189 N HN 0.646 nan 8.380 nan 0.000 0.461 190 V N 1.800 121.842 119.914 0.214 0.000 3.649 190 V HA 0.250 4.406 4.120 0.059 0.000 0.275 190 V C 0.856 176.993 176.094 0.073 0.000 1.281 190 V CA 0.401 62.804 62.300 0.172 0.000 1.143 190 V CB -0.430 31.465 31.823 0.119 0.000 0.892 190 V HN 0.441 nan 8.190 nan 0.000 0.441 191 R N 1.768 122.316 120.500 0.080 0.000 4.138 191 R HA 0.493 4.868 4.340 0.059 0.000 0.206 191 R C -0.356 175.970 176.300 0.043 0.000 1.667 191 R CA 0.164 56.293 56.100 0.048 0.000 1.481 191 R CB 0.580 30.910 30.300 0.048 0.000 1.388 191 R HN 0.652 nan 8.270 nan 0.000 0.776 192 V N -2.726 117.200 119.914 0.020 0.000 3.160 192 V HA 0.950 5.105 4.120 0.059 0.000 0.310 192 V C -0.147 175.941 176.094 -0.009 0.000 1.181 192 V CA -0.855 61.449 62.300 0.007 0.000 1.047 192 V CB 1.657 33.485 31.823 0.009 0.000 1.068 192 V HN 0.577 nan 8.190 nan 0.000 0.441 193 A N 0.575 123.395 122.820 0.001 0.000 2.770 193 A HA 0.117 4.472 4.320 0.059 0.000 0.674 193 A C 0.344 177.962 177.584 0.057 0.000 0.315 193 A CA 0.475 52.533 52.037 0.035 0.000 0.133 193 A CB -1.919 17.118 19.000 0.062 0.000 3.903 193 A HN 2.696 nan 8.150 nan 0.000 0.543 194 S N 0.347 116.114 115.700 0.112 0.000 2.564 194 S HA 0.344 4.850 4.470 0.059 0.000 0.278 194 S C 1.445 176.106 174.600 0.101 0.000 1.333 194 S CA 0.867 59.138 58.200 0.119 0.000 1.048 194 S CB 0.797 64.145 63.200 0.246 0.000 0.900 194 S HN 1.366 nan 8.310 nan 0.000 0.505 195 R N 2.752 123.190 120.500 -0.102 0.000 2.134 195 R HA -0.199 4.177 4.340 0.059 0.000 0.248 195 R C 1.055 177.340 176.300 -0.024 0.000 1.143 195 R CA 2.433 58.450 56.100 -0.138 0.000 0.957 195 R CB -0.614 29.507 30.300 -0.298 0.000 0.867 195 R HN 0.884 nan 8.270 nan 0.000 0.441 196 Y N -1.149 119.230 120.300 0.133 0.000 2.509 196 Y HA -0.043 4.542 4.550 0.058 0.000 0.293 196 Y C 1.160 176.857 175.900 -0.338 0.000 1.133 196 Y CA 0.506 58.549 58.100 -0.095 0.000 1.283 196 Y CB -0.117 38.208 38.460 -0.225 0.000 1.001 196 Y HN 0.065 nan 8.280 nan 0.000 0.555 197 F N -0.494 119.638 119.950 0.305 0.000 2.682 197 F HA 0.250 4.811 4.527 0.057 0.000 0.308 197 F C 0.683 176.654 175.800 0.285 0.000 1.093 197 F CA -0.792 57.382 58.000 0.290 0.000 1.244 197 F CB 0.068 39.170 39.000 0.171 0.000 1.052 197 F HN -0.343 nan 8.300 nan 0.000 0.573 198 K N 1.447 122.010 120.400 0.272 0.000 2.379 198 K HA 0.294 4.649 4.320 0.059 0.000 0.284 198 K C 0.810 177.333 176.600 -0.128 0.000 1.044 198 K CA -0.220 56.113 56.287 0.077 0.000 0.974 198 K CB 0.599 33.096 32.500 -0.005 0.000 0.962 198 K HN 0.211 nan 8.250 nan 0.000 0.474 199 G N 3.760 112.353 108.800 -0.346 0.000 2.544 199 G HA2 0.039 4.035 3.960 0.059 0.000 0.242 199 G HA3 0.039 4.035 3.960 0.059 0.000 0.242 199 G C -1.682 172.768 174.900 -0.750 0.000 1.247 199 G CA -1.275 43.240 45.100 -0.975 0.000 0.840 199 G HN 0.378 nan 8.290 nan 0.000 0.578 200 P HA -0.229 nan 4.420 nan 0.000 0.217 200 P C 1.987 179.187 177.300 -0.166 0.000 1.158 200 P CA 1.858 64.694 63.100 -0.441 0.000 0.887 200 P CB 0.149 31.591 31.700 -0.430 0.000 0.792 201 E N 0.057 120.166 120.200 -0.151 0.000 2.147 201 E HA -0.208 4.177 4.350 0.059 0.000 0.199 201 E C 1.918 178.463 176.600 -0.092 0.000 1.005 201 E CA 1.464 57.821 56.400 -0.071 0.000 0.810 201 E CB -1.421 28.164 29.700 -0.192 0.000 0.736 201 E HN 0.301 nan 8.360 nan 0.000 0.460 202 L N 0.248 121.366 121.223 -0.175 0.000 2.131 202 L HA -0.024 4.352 4.340 0.059 0.000 0.206 202 L C 2.799 179.634 176.870 -0.060 0.000 1.087 202 L CA 0.593 55.358 54.840 -0.124 0.000 0.767 202 L CB -0.377 41.574 42.059 -0.179 0.000 0.917 202 L HN 0.058 nan 8.230 nan 0.000 0.441 203 L N 0.010 121.185 121.223 -0.080 0.000 2.376 203 L HA -0.078 4.298 4.340 0.059 0.000 0.219 203 L C 1.793 178.661 176.870 -0.003 0.000 1.133 203 L CA 0.548 55.368 54.840 -0.034 0.000 0.816 203 L CB -0.227 41.795 42.059 -0.062 0.000 0.933 203 L HN 0.269 nan 8.230 nan 0.000 0.449 204 V N -5.608 114.304 119.914 -0.003 0.000 3.176 204 V HA 0.267 4.423 4.120 0.059 0.000 0.332 204 V C 0.295 176.386 176.094 -0.004 0.000 1.414 204 V CA -0.331 61.969 62.300 -0.001 0.000 1.133 204 V CB 0.110 31.935 31.823 0.005 0.000 1.088 204 V HN 0.295 nan 8.190 nan 0.000 0.473 205 D N 0.418 120.824 120.400 0.011 0.000 2.870 205 D HA -0.194 4.481 4.640 0.059 0.000 0.228 205 D C 0.004 176.315 176.300 0.019 0.000 1.147 205 D CA 1.168 55.181 54.000 0.023 0.000 0.757 205 D CB -0.874 39.937 40.800 0.018 0.000 1.091 205 D HN 0.664 nan 8.370 nan 0.000 0.429 206 L N 1.127 122.356 121.223 0.011 0.000 2.363 206 L HA 0.113 4.489 4.340 0.059 0.000 0.286 206 L C 1.591 178.513 176.870 0.086 0.000 1.106 206 L CA -0.013 54.826 54.840 -0.002 0.000 0.859 206 L CB 0.388 42.400 42.059 -0.078 0.000 1.223 206 L HN -0.023 nan 8.230 nan 0.000 0.446 207 Q N 1.322 121.163 119.800 0.068 0.000 2.398 207 Q HA -0.011 4.364 4.340 0.059 0.000 0.204 207 Q C -0.114 175.852 176.000 -0.057 0.000 0.932 207 Q CA 0.383 56.235 55.803 0.080 0.000 0.916 207 Q CB 0.336 29.082 28.738 0.014 0.000 1.024 207 Q HN 0.759 nan 8.270 nan 0.000 0.504 208 D N 0.478 120.857 120.400 -0.035 0.000 3.057 208 D HA -0.009 4.667 4.640 0.059 0.000 0.246 208 D C -0.042 176.256 176.300 -0.002 0.000 1.238 208 D CA -0.429 53.547 54.000 -0.040 0.000 0.949 208 D CB -0.783 40.017 40.800 -0.002 0.000 1.086 208 D HN 0.160 nan 8.370 nan 0.000 0.487 209 Y N 0.050 120.365 120.300 0.025 0.000 2.344 209 Y HA 0.544 5.128 4.550 0.057 0.000 0.330 209 Y C 0.150 176.013 175.900 -0.061 0.000 1.330 209 Y CA -1.061 56.953 58.100 -0.143 0.000 1.479 209 Y CB 0.388 38.719 38.460 -0.214 0.000 1.428 209 Y HN 0.114 nan 8.280 nan 0.000 0.544 210 D N -3.212 117.263 120.400 0.126 0.000 2.921 210 D HA 0.173 4.849 4.640 0.059 0.000 0.329 210 D C 0.097 176.265 176.300 -0.219 0.000 1.293 210 D CA -0.765 53.105 54.000 -0.217 0.000 0.964 210 D CB 0.067 40.586 40.800 -0.468 0.000 1.435 210 D HN 0.355 nan 8.370 nan 0.000 0.548 211 Y N 0.311 120.429 120.300 -0.304 0.000 2.228 211 Y HA -0.184 4.405 4.550 0.066 0.000 0.285 211 Y C 2.681 178.401 175.900 -0.300 0.000 1.178 211 Y CA 1.695 59.494 58.100 -0.502 0.000 1.202 211 Y CB -1.163 36.718 38.460 -0.965 0.000 0.974 211 Y HN 0.449 nan 8.280 nan 0.000 0.527 212 S N 0.084 115.787 115.700 0.005 0.000 2.440 212 S HA -0.219 4.287 4.470 0.059 0.000 0.238 212 S C 1.957 176.621 174.600 0.107 0.000 1.010 212 S CA 1.127 59.380 58.200 0.089 0.000 0.972 212 S CB -0.935 62.358 63.200 0.155 0.000 0.774 212 S HN 0.449 nan 8.310 nan 0.000 0.501 213 L N 2.590 123.837 121.223 0.040 0.000 2.043 213 L HA -0.130 4.246 4.340 0.059 0.000 0.212 213 L C 1.569 178.505 176.870 0.111 0.000 1.075 213 L CA 2.144 56.986 54.840 0.003 0.000 0.752 213 L CB -1.010 40.930 42.059 -0.198 0.000 0.891 213 L HN 0.083 nan 8.230 nan 0.000 0.432 214 D N -0.735 119.746 120.400 0.135 0.000 2.218 214 D HA -0.158 4.518 4.640 0.059 0.000 0.204 214 D C 2.151 178.543 176.300 0.153 0.000 0.976 214 D CA 1.224 55.325 54.000 0.167 0.000 0.853 214 D CB -0.086 40.881 40.800 0.277 0.000 0.939 214 D HN 0.376 nan 8.370 nan 0.000 0.481 215 M N -0.762 118.941 119.600 0.171 0.000 2.254 215 M HA -0.090 4.426 4.480 0.059 0.000 0.265 215 M C 2.107 178.465 176.300 0.095 0.000 1.066 215 M CA 0.600 55.968 55.300 0.112 0.000 1.123 215 M CB -1.058 31.608 32.600 0.109 0.000 1.388 215 M HN 0.295 nan 8.290 nan 0.000 0.425 216 W N 1.516 122.817 121.300 0.002 0.000 2.355 216 W HA -0.161 4.534 4.660 0.057 0.000 0.309 216 W C 1.970 178.523 176.519 0.056 0.000 1.206 216 W CA 1.804 59.150 57.345 0.002 0.000 1.284 216 W CB -0.450 29.001 29.460 -0.015 0.000 1.145 216 W HN 0.204 nan 8.180 nan 0.000 0.502 217 S N 1.449 117.319 115.700 0.284 0.000 2.370 217 S HA -0.249 4.256 4.470 0.059 0.000 0.226 217 S C 1.733 176.414 174.600 0.134 0.000 1.033 217 S CA 1.662 60.027 58.200 0.276 0.000 1.011 217 S CB -0.901 62.434 63.200 0.226 0.000 0.852 217 S HN 0.281 nan 8.310 nan 0.000 0.457 218 L N 2.147 123.385 121.223 0.025 0.000 2.046 218 L HA 0.039 4.414 4.340 0.059 0.000 0.208 218 L C 2.284 179.115 176.870 -0.066 0.000 1.077 218 L CA 1.980 56.804 54.840 -0.028 0.000 0.747 218 L CB -1.328 40.703 42.059 -0.047 0.000 0.896 218 L HN 0.299 nan 8.230 nan 0.000 0.432 219 G N -1.214 107.475 108.800 -0.186 0.000 2.440 219 G HA2 -0.293 3.703 3.960 0.059 0.000 0.218 219 G HA3 -0.293 3.703 3.960 0.059 0.000 0.218 219 G C 1.579 176.291 174.900 -0.314 0.000 1.154 219 G CA 1.091 45.995 45.100 -0.326 0.000 0.767 219 G HN 0.546 nan 8.290 nan 0.000 0.552 220 C N 0.141 119.288 119.300 -0.256 0.000 2.446 220 C HA 0.094 4.590 4.460 0.059 0.000 0.277 220 C C 2.947 177.921 174.990 -0.025 0.000 1.275 220 C CA 0.911 59.832 59.018 -0.163 0.000 1.727 220 C CB -0.800 26.926 27.740 -0.023 0.000 2.010 220 C HN 0.466 nan 8.230 nan 0.000 0.486 221 M N -0.548 119.148 119.600 0.160 0.000 2.117 221 M HA -0.127 4.388 4.480 0.059 0.000 0.262 221 M C 2.074 178.385 176.300 0.018 0.000 1.065 221 M CA 1.832 57.233 55.300 0.167 0.000 1.114 221 M CB -0.484 32.171 32.600 0.091 0.000 1.361 221 M HN 0.451 nan 8.290 nan 0.000 0.408 222 F N 0.992 120.827 119.950 -0.191 0.000 2.113 222 F HA -0.116 4.457 4.527 0.076 0.000 0.297 222 F C 2.332 177.922 175.800 -0.350 0.000 1.103 222 F CA 1.460 59.311 58.000 -0.248 0.000 1.248 222 F CB -0.637 38.213 39.000 -0.249 0.000 0.999 222 F HN 0.060 nan 8.300 nan 0.000 0.475 223 A N 0.335 122.811 122.820 -0.575 0.000 1.908 223 A HA -0.064 4.292 4.320 0.059 0.000 0.218 223 A C 2.535 179.827 177.584 -0.487 0.000 1.181 223 A CA 1.739 53.293 52.037 -0.806 0.000 0.627 223 A CB -1.817 16.380 19.000 -1.338 0.000 0.818 223 A HN 0.513 nan 8.150 nan 0.000 0.445 224 G N -0.539 108.090 108.800 -0.285 0.000 2.446 224 G HA2 -0.267 3.729 3.960 0.059 0.000 0.217 224 G HA3 -0.267 3.729 3.960 0.059 0.000 0.217 224 G C 1.665 176.516 174.900 -0.082 0.000 1.168 224 G CA 1.331 46.400 45.100 -0.052 0.000 0.771 224 G HN 0.478 nan 8.290 nan 0.000 0.551 225 M N 0.519 120.003 119.600 -0.194 0.000 2.067 225 M HA 0.016 4.532 4.480 0.059 0.000 0.260 225 M C 2.663 178.773 176.300 -0.317 0.000 1.069 225 M CA 1.663 56.819 55.300 -0.240 0.000 1.117 225 M CB -0.458 31.955 32.600 -0.311 0.000 1.334 225 M HN 0.468 nan 8.290 nan 0.000 0.407 226 I N -3.250 116.976 120.570 -0.573 0.000 2.617 226 I HA -0.112 4.093 4.170 0.059 0.000 0.256 226 I C 1.302 177.054 176.117 -0.609 0.000 1.167 226 I CA 1.317 62.211 61.300 -0.677 0.000 1.469 226 I CB -0.338 37.038 38.000 -1.042 0.000 1.098 226 I HN 0.045 nan 8.210 nan 0.000 0.436 227 F N 1.642 121.412 119.950 -0.300 0.000 2.727 227 F HA 0.387 4.950 4.527 0.059 0.000 0.302 227 F C 0.773 176.536 175.800 -0.061 0.000 1.097 227 F CA -0.439 57.483 58.000 -0.130 0.000 1.330 227 F CB -0.044 38.928 39.000 -0.047 0.000 1.084 227 F HN -0.038 nan 8.300 nan 0.000 0.578 228 R N 1.098 121.624 120.500 0.044 0.000 3.264 228 R HA -0.220 4.155 4.340 0.059 0.000 0.251 228 R C -0.810 175.535 176.300 0.074 0.000 0.971 228 R CA 0.530 56.660 56.100 0.050 0.000 0.658 228 R CB -2.180 28.146 30.300 0.043 0.000 1.095 228 R HN 0.316 nan 8.270 nan 0.000 0.443 229 K N 1.070 121.523 120.400 0.088 0.000 2.675 229 K HA 0.203 4.559 4.320 0.059 0.000 0.224 229 K C -0.565 176.034 176.600 -0.000 0.000 1.003 229 K CA -0.652 55.653 56.287 0.031 0.000 1.034 229 K CB 1.755 34.271 32.500 0.027 0.000 1.218 229 K HN -0.008 nan 8.250 nan 0.000 0.507 230 E N 4.412 124.598 120.200 -0.024 0.000 2.109 230 E HA 0.276 4.662 4.350 0.059 0.000 0.278 230 E C -2.066 174.423 176.600 -0.185 0.000 0.954 230 E CA -1.798 54.600 56.400 -0.004 0.000 0.779 230 E CB 1.321 31.105 29.700 0.140 0.000 1.093 230 E HN 0.410 nan 8.360 nan 0.000 0.401 231 P HA 0.184 nan 4.420 nan 0.000 0.281 231 P C 0.537 177.714 177.300 -0.204 0.000 1.281 231 P CA -0.474 62.520 63.100 -0.178 0.000 0.811 231 P CB 0.771 32.289 31.700 -0.303 0.000 1.154 232 F N -0.264 119.474 119.950 -0.354 0.000 2.187 232 F HA 0.165 4.731 4.527 0.064 0.000 0.295 232 F C 0.566 176.029 175.800 -0.562 0.000 1.091 232 F CA 0.597 58.286 58.000 -0.519 0.000 1.308 232 F CB -0.042 38.542 39.000 -0.693 0.000 1.030 232 F HN -0.005 nan 8.300 nan 0.000 0.487 233 F N 0.533 120.415 119.950 -0.112 0.000 2.308 233 F HA 0.214 4.775 4.527 0.057 0.000 0.370 233 F C -0.863 174.918 175.800 -0.033 0.000 1.100 233 F CA -0.939 57.003 58.000 -0.097 0.000 1.108 233 F CB 0.115 39.150 39.000 0.058 0.000 1.293 233 F HN -0.159 nan 8.300 nan 0.000 0.478 234 Y N 3.103 123.334 120.300 -0.115 0.000 2.931 234 Y HA 0.623 5.208 4.550 0.059 0.000 0.330 234 Y C 0.260 176.109 175.900 -0.085 0.000 1.115 234 Y CA -1.429 56.524 58.100 -0.244 0.000 1.283 234 Y CB 0.438 38.702 38.460 -0.328 0.000 1.215 234 Y HN 0.554 nan 8.280 nan 0.000 0.534 235 G N 2.467 111.271 108.800 0.007 0.000 2.389 235 G HA2 0.165 4.160 3.960 0.059 0.000 0.317 235 G HA3 0.165 4.160 3.960 0.059 0.000 0.317 235 G C 0.203 175.065 174.900 -0.063 0.000 1.137 235 G CA -0.345 44.696 45.100 -0.099 0.000 0.870 235 G HN 0.687 nan 8.290 nan 0.000 0.496 236 H N 0.251 119.268 119.070 -0.087 0.000 2.436 236 H HA 0.077 4.669 4.556 0.060 0.000 0.294 236 H C 0.507 175.821 175.328 -0.024 0.000 1.048 236 H CA 1.337 57.340 56.048 -0.076 0.000 1.353 236 H CB 0.489 30.205 29.762 -0.078 0.000 1.414 236 H HN 0.731 nan 8.280 nan 0.000 0.536 237 D N -2.054 118.410 120.400 0.107 0.000 2.752 237 D HA 0.071 4.746 4.640 0.059 0.000 0.313 237 D C 0.681 177.007 176.300 0.044 0.000 1.225 237 D CA -0.726 53.301 54.000 0.046 0.000 0.976 237 D CB 0.172 40.979 40.800 0.012 0.000 1.443 237 D HN -0.309 nan 8.370 nan 0.000 0.515 238 N N -0.811 117.901 118.700 0.021 0.000 2.104 238 N HA -0.149 4.627 4.740 0.059 0.000 0.190 238 N C 1.334 176.938 175.510 0.157 0.000 1.024 238 N CA 1.333 54.420 53.050 0.061 0.000 0.853 238 N CB -0.613 37.902 38.487 0.047 0.000 1.008 238 N HN 0.430 nan 8.380 nan 0.000 0.424 239 H N 0.268 119.341 119.070 0.006 0.000 2.319 239 H HA -0.086 4.506 4.556 0.059 0.000 0.299 239 H C 1.546 176.878 175.328 0.006 0.000 1.092 239 H CA 1.343 57.395 56.048 0.007 0.000 1.302 239 H CB -0.691 29.079 29.762 0.013 0.000 1.373 239 H HN 0.276 nan 8.280 nan 0.000 0.497 240 D N -0.262 120.227 120.400 0.148 0.000 2.219 240 D HA -0.124 4.552 4.640 0.059 0.000 0.205 240 D C 2.204 178.521 176.300 0.028 0.000 0.970 240 D CA 0.672 54.708 54.000 0.059 0.000 0.851 240 D CB 0.094 40.910 40.800 0.027 0.000 0.943 240 D HN 0.194 nan 8.370 nan 0.000 0.488 241 Q N -0.277 119.553 119.800 0.050 0.000 2.046 241 Q HA -0.062 4.314 4.340 0.059 0.000 0.200 241 Q C 1.967 177.968 176.000 0.002 0.000 0.975 241 Q CA 0.949 56.780 55.803 0.046 0.000 0.836 241 Q CB -0.560 28.213 28.738 0.060 0.000 0.896 241 Q HN 0.358 nan 8.270 nan 0.000 0.428 242 L N -0.599 120.627 121.223 0.004 0.000 2.083 242 L HA -0.107 4.269 4.340 0.059 0.000 0.209 242 L C 2.024 178.895 176.870 0.002 0.000 1.083 242 L CA 1.396 56.228 54.840 -0.013 0.000 0.752 242 L CB -0.595 41.457 42.059 -0.012 0.000 0.899 242 L HN 0.142 nan 8.230 nan 0.000 0.433 243 V N -0.452 119.466 119.914 0.007 0.000 2.343 243 V HA -0.255 3.900 4.120 0.059 0.000 0.247 243 V C 2.660 178.732 176.094 -0.037 0.000 1.051 243 V CA 1.575 63.877 62.300 0.002 0.000 1.036 243 V CB -0.760 31.069 31.823 0.010 0.000 0.654 243 V HN 0.376 nan 8.190 nan 0.000 0.451 244 K N 0.090 120.480 120.400 -0.017 0.000 2.057 244 K HA -0.019 4.336 4.320 0.059 0.000 0.207 244 K C 1.949 178.586 176.600 0.061 0.000 1.049 244 K CA 1.442 57.742 56.287 0.022 0.000 0.931 244 K CB -0.692 31.857 32.500 0.081 0.000 0.714 244 K HN 0.431 nan 8.250 nan 0.000 0.440 245 I N 0.969 121.488 120.570 -0.086 0.000 2.142 245 I HA -0.274 3.932 4.170 0.059 0.000 0.240 245 I C 2.342 178.474 176.117 0.024 0.000 1.078 245 I CA 1.368 62.531 61.300 -0.229 0.000 1.343 245 I CB -0.456 37.361 38.000 -0.305 0.000 1.046 245 I HN 0.043 nan 8.210 nan 0.000 0.405 246 A N 0.576 123.447 122.820 0.085 0.000 1.978 246 A HA -0.244 4.111 4.320 0.059 0.000 0.220 246 A C 2.243 179.869 177.584 0.070 0.000 1.170 246 A CA 1.717 53.863 52.037 0.182 0.000 0.636 246 A CB -0.524 18.588 19.000 0.188 0.000 0.810 246 A HN 0.363 nan 8.150 nan 0.000 0.448 247 K N -0.846 119.477 120.400 -0.130 0.000 2.365 247 K HA 0.052 4.407 4.320 0.059 0.000 0.199 247 K C 1.446 178.028 176.600 -0.029 0.000 1.045 247 K CA 0.978 57.100 56.287 -0.275 0.000 0.962 247 K CB 0.019 32.306 32.500 -0.355 0.000 0.759 247 K HN 0.386 nan 8.250 nan 0.000 0.469 248 V N 0.428 120.385 119.914 0.071 0.000 2.599 248 V HA -0.053 4.102 4.120 0.059 0.000 0.237 248 V C 1.856 177.943 176.094 -0.010 0.000 1.081 248 V CA 0.638 62.998 62.300 0.099 0.000 1.107 248 V CB -0.103 31.869 31.823 0.247 0.000 0.808 248 V HN 0.186 nan 8.190 nan 0.000 0.486 249 L N 0.526 121.770 121.223 0.035 0.000 2.201 249 L HA 0.253 4.628 4.340 0.059 0.000 0.212 249 L C 1.146 178.098 176.870 0.137 0.000 1.105 249 L CA 1.248 56.088 54.840 0.000 0.000 0.775 249 L CB -0.872 41.061 42.059 -0.210 0.000 0.913 249 L HN 0.621 nan 8.230 nan 0.000 0.440 250 G N -0.742 108.174 108.800 0.193 0.000 2.692 250 G HA2 -0.203 3.793 3.960 0.059 0.000 0.686 250 G HA3 -0.203 3.793 3.960 0.059 0.000 0.686 250 G C 0.250 175.301 174.900 0.250 0.000 1.243 250 G CA -0.243 44.980 45.100 0.205 0.000 0.782 250 G HN -0.012 nan 8.290 nan 0.000 0.625 251 T N 0.666 115.320 114.554 0.167 0.000 3.067 251 T HA 0.033 4.418 4.350 0.059 0.000 0.261 251 T C 1.944 176.660 174.700 0.027 0.000 1.110 251 T CA 1.565 63.716 62.100 0.084 0.000 1.113 251 T CB -0.172 68.729 68.868 0.054 0.000 0.917 251 T HN 0.564 nan 8.240 nan 0.000 0.499 252 D N 1.700 122.134 120.400 0.057 0.000 2.088 252 D HA -0.087 4.589 4.640 0.059 0.000 0.191 252 D C 2.443 178.769 176.300 0.044 0.000 0.992 252 D CA 1.587 55.613 54.000 0.043 0.000 0.831 252 D CB -0.847 39.986 40.800 0.055 0.000 0.973 252 D HN 0.441 nan 8.370 nan 0.000 0.447 253 G N 0.930 109.799 108.800 0.115 0.000 2.469 253 G HA2 -0.253 3.743 3.960 0.059 0.000 0.220 253 G HA3 -0.253 3.743 3.960 0.059 0.000 0.220 253 G C 1.620 176.484 174.900 -0.059 0.000 1.136 253 G CA 0.925 46.124 45.100 0.166 0.000 0.759 253 G HN 0.227 nan 8.290 nan 0.000 0.562 254 L N 1.310 122.264 121.223 -0.448 0.000 1.989 254 L HA -0.059 4.316 4.340 0.059 0.000 0.211 254 L C 2.320 179.078 176.870 -0.185 0.000 1.071 254 L CA 2.098 56.509 54.840 -0.714 0.000 0.749 254 L CB -0.823 40.865 42.059 -0.618 0.000 0.890 254 L HN 0.096 nan 8.230 nan 0.000 0.431 255 N N -0.490 118.145 118.700 -0.108 0.000 2.104 255 N HA -0.156 4.619 4.740 0.059 0.000 0.190 255 N C 1.890 177.389 175.510 -0.019 0.000 1.024 255 N CA 1.733 54.752 53.050 -0.053 0.000 0.853 255 N CB -0.470 37.995 38.487 -0.036 0.000 1.008 255 N HN 0.305 nan 8.380 nan 0.000 0.424 256 V N 0.889 120.811 119.914 0.014 0.000 2.255 256 V HA -0.263 3.893 4.120 0.059 0.000 0.247 256 V C 2.107 178.252 176.094 0.085 0.000 1.051 256 V CA 1.669 63.995 62.300 0.044 0.000 1.018 256 V CB -0.862 31.004 31.823 0.072 0.000 0.641 256 V HN 0.272 nan 8.190 nan 0.000 0.445 257 Y N 0.871 121.162 120.300 -0.014 0.000 2.081 257 Y HA -0.265 4.321 4.550 0.060 0.000 0.280 257 Y C 2.206 178.178 175.900 0.119 0.000 1.163 257 Y CA 1.796 59.944 58.100 0.079 0.000 1.135 257 Y CB -0.615 37.857 38.460 0.020 0.000 0.970 257 Y HN 0.160 nan 8.280 nan 0.000 0.498 258 L N 0.278 121.395 121.223 -0.177 0.000 2.083 258 L HA -0.260 4.115 4.340 0.059 0.000 0.209 258 L C 2.183 178.976 176.870 -0.129 0.000 1.083 258 L CA 1.471 56.167 54.840 -0.241 0.000 0.752 258 L CB -0.650 41.319 42.059 -0.150 0.000 0.899 258 L HN 0.266 nan 8.230 nan 0.000 0.433 259 N N 0.072 118.721 118.700 -0.086 0.000 2.171 259 N HA -0.166 4.610 4.740 0.059 0.000 0.184 259 N C 1.748 177.193 175.510 -0.107 0.000 1.021 259 N CA 0.974 53.979 53.050 -0.076 0.000 0.854 259 N CB -0.130 38.325 38.487 -0.054 0.000 0.994 259 N HN 0.301 nan 8.380 nan 0.000 0.426 260 K N -0.007 120.305 120.400 -0.147 0.000 2.063 260 K HA -0.142 4.214 4.320 0.059 0.000 0.208 260 K C 0.700 177.044 176.600 -0.426 0.000 1.048 260 K CA 1.362 57.468 56.287 -0.300 0.000 0.928 260 K CB -0.112 32.152 32.500 -0.394 0.000 0.713 260 K HN 0.190 nan 8.250 nan 0.000 0.442 261 Y N 0.547 120.774 120.300 -0.120 0.000 2.485 261 Y HA 0.293 4.877 4.550 0.057 0.000 0.260 261 Y C -0.250 175.589 175.900 -0.100 0.000 1.173 261 Y CA -0.189 57.847 58.100 -0.107 0.000 1.252 261 Y CB 0.438 38.806 38.460 -0.154 0.000 1.123 261 Y HN 0.003 nan 8.280 nan 0.000 0.524 262 R N 0.043 120.535 120.500 -0.013 0.000 3.336 262 R HA -0.196 4.180 4.340 0.059 0.000 0.260 262 R C -1.245 175.042 176.300 -0.022 0.000 1.032 262 R CA 0.470 56.558 56.100 -0.020 0.000 0.693 262 R CB -2.769 27.527 30.300 -0.007 0.000 1.134 262 R HN 0.243 nan 8.270 nan 0.000 0.433 263 I N 0.544 121.084 120.570 -0.050 0.000 2.378 263 I HA 0.197 4.402 4.170 0.059 0.000 0.291 263 I C 0.664 176.745 176.117 -0.060 0.000 0.992 263 I CA -0.343 60.921 61.300 -0.059 0.000 1.154 263 I CB 1.601 39.542 38.000 -0.099 0.000 1.315 263 I HN 0.002 nan 8.210 nan 0.000 0.448 264 E N 5.975 126.149 120.200 -0.043 0.000 2.229 264 E HA 0.379 4.765 4.350 0.059 0.000 0.283 264 E C -0.765 175.809 176.600 -0.042 0.000 1.030 264 E CA -0.600 55.776 56.400 -0.040 0.000 0.836 264 E CB 1.508 31.191 29.700 -0.028 0.000 1.068 264 E HN 0.457 nan 8.360 nan 0.000 0.401 265 L N 2.773 123.966 121.223 -0.050 0.000 2.371 265 L HA 0.068 4.444 4.340 0.059 0.000 0.272 265 L C 0.417 177.257 176.870 -0.049 0.000 1.124 265 L CA -0.467 54.339 54.840 -0.056 0.000 0.816 265 L CB 0.678 42.697 42.059 -0.067 0.000 1.129 265 L HN 0.589 nan 8.230 nan 0.000 0.448 266 D N 5.050 125.419 120.400 -0.052 0.000 2.531 266 D HA -0.027 4.648 4.640 0.059 0.000 0.239 266 D C -1.658 174.614 176.300 -0.047 0.000 1.144 266 D CA -0.899 53.080 54.000 -0.035 0.000 0.869 266 D CB 1.130 41.919 40.800 -0.019 0.000 1.160 266 D HN 0.194 nan 8.370 nan 0.000 0.484 267 P HA -0.247 nan 4.420 nan 0.000 0.217 267 P C 1.201 178.485 177.300 -0.026 0.000 1.158 267 P CA 1.455 64.541 63.100 -0.023 0.000 0.887 267 P CB 0.028 31.723 31.700 -0.009 0.000 0.792 268 Q N -1.001 118.792 119.800 -0.013 0.000 2.119 268 Q HA -0.169 4.206 4.340 0.059 0.000 0.201 268 Q C 1.994 177.961 176.000 -0.056 0.000 0.972 268 Q CA 1.080 56.882 55.803 -0.001 0.000 0.847 268 Q CB -0.581 28.190 28.738 0.056 0.000 0.903 268 Q HN 0.105 nan 8.270 nan 0.000 0.433 269 L N 1.360 122.487 121.223 -0.160 0.000 2.005 269 L HA -0.164 4.212 4.340 0.059 0.000 0.207 269 L C 2.221 179.000 176.870 -0.152 0.000 1.072 269 L CA 2.291 56.942 54.840 -0.315 0.000 0.744 269 L CB -0.803 40.974 42.059 -0.470 0.000 0.895 269 L HN 0.291 nan 8.230 nan 0.000 0.433 270 E N -0.641 119.497 120.200 -0.105 0.000 2.147 270 E HA -0.299 4.086 4.350 0.059 0.000 0.199 270 E C 2.001 178.573 176.600 -0.046 0.000 1.005 270 E CA 1.439 57.800 56.400 -0.066 0.000 0.810 270 E CB -0.179 29.489 29.700 -0.052 0.000 0.736 270 E HN 0.645 nan 8.360 nan 0.000 0.460 271 A N 0.626 123.423 122.820 -0.039 0.000 1.930 271 A HA -0.119 4.236 4.320 0.059 0.000 0.217 271 A C 2.087 179.667 177.584 -0.007 0.000 1.175 271 A CA 0.811 52.836 52.037 -0.021 0.000 0.627 271 A CB -0.340 18.654 19.000 -0.011 0.000 0.815 271 A HN 0.283 nan 8.150 nan 0.000 0.443 272 L N -0.192 121.027 121.223 -0.008 0.000 2.056 272 L HA -0.106 4.270 4.340 0.059 0.000 0.207 272 L C 2.637 179.539 176.870 0.053 0.000 1.078 272 L CA 1.404 56.257 54.840 0.021 0.000 0.749 272 L CB -1.276 40.792 42.059 0.016 0.000 0.901 272 L HN 0.250 nan 8.230 nan 0.000 0.433 273 V N -0.484 119.451 119.914 0.036 0.000 2.307 273 V HA -0.040 4.116 4.120 0.059 0.000 0.245 273 V C 1.984 178.153 176.094 0.125 0.000 1.045 273 V CA 1.304 63.663 62.300 0.099 0.000 1.024 273 V CB -1.091 30.758 31.823 0.043 0.000 0.651 273 V HN 0.648 nan 8.190 nan 0.000 0.449 274 G N 0.520 109.320 108.800 -0.001 0.000 2.591 274 G HA2 -0.271 3.724 3.960 0.059 0.000 0.298 274 G HA3 -0.271 3.724 3.960 0.059 0.000 0.298 274 G C 0.025 174.807 174.900 -0.198 0.000 1.195 274 G CA 0.440 45.475 45.100 -0.109 0.000 0.989 274 G HN 0.468 nan 8.290 nan 0.000 0.551 275 R N 0.772 120.999 120.500 -0.454 0.000 2.604 275 R HA 0.615 4.990 4.340 0.059 0.000 0.281 275 R C -1.088 174.797 176.300 -0.692 0.000 1.020 275 R CA -0.611 55.265 56.100 -0.373 0.000 0.899 275 R CB 1.824 32.008 30.300 -0.195 0.000 1.205 275 R HN 0.813 nan 8.270 nan 0.000 0.450 276 H N -0.311 118.768 119.070 0.015 0.000 2.974 276 H HA 0.216 4.808 4.556 0.059 0.000 0.366 276 H C -0.234 175.105 175.328 0.017 0.000 1.155 276 H CA -0.598 55.460 56.048 0.016 0.000 1.186 276 H CB 2.264 32.043 29.762 0.029 0.000 1.799 276 H HN 0.684 nan 8.280 nan 0.000 0.541 277 S N 1.850 117.622 115.700 0.120 0.000 2.592 277 S HA 0.207 4.713 4.470 0.059 0.000 0.271 277 S C 0.488 175.123 174.600 0.059 0.000 1.326 277 S CA -0.846 57.391 58.200 0.062 0.000 1.024 277 S CB 1.474 64.689 63.200 0.025 0.000 0.921 277 S HN 0.662 nan 8.310 nan 0.000 0.527 278 R N 1.539 122.058 120.500 0.032 0.000 2.442 278 R HA 0.173 4.549 4.340 0.059 0.000 0.291 278 R C -0.584 175.676 176.300 -0.066 0.000 1.069 278 R CA -0.229 55.865 56.100 -0.009 0.000 1.022 278 R CB 0.322 30.617 30.300 -0.010 0.000 0.976 278 R HN 0.521 nan 8.270 nan 0.000 0.443 279 K N 6.211 126.539 120.400 -0.119 0.000 2.183 279 K HA 0.343 4.698 4.320 0.059 0.000 0.274 279 K C -2.318 174.120 176.600 -0.269 0.000 1.009 279 K CA -2.337 53.849 56.287 -0.168 0.000 0.888 279 K CB 1.348 33.753 32.500 -0.157 0.000 1.078 279 K HN 0.551 nan 8.250 nan 0.000 0.459 280 P HA 0.079 nan 4.420 nan 0.000 0.271 280 P C 0.254 177.484 177.300 -0.116 0.000 1.218 280 P CA -0.254 62.739 63.100 -0.178 0.000 0.780 280 P CB 0.436 32.100 31.700 -0.061 0.000 0.901 281 W N 0.701 122.111 121.300 0.184 0.000 2.525 281 W HA -0.028 4.671 4.660 0.064 0.000 0.259 281 W C 1.972 178.707 176.519 0.360 0.000 1.253 281 W CA 0.020 57.562 57.345 0.329 0.000 1.262 281 W CB -0.576 29.071 29.460 0.312 0.000 1.122 281 W HN 0.262 nan 8.180 nan 0.000 0.607 282 L N 0.275 121.719 121.223 0.368 0.000 2.291 282 L HA -0.093 4.282 4.340 0.059 0.000 0.214 282 L C 2.031 178.968 176.870 0.111 0.000 1.120 282 L CA 1.027 56.027 54.840 0.265 0.000 0.799 282 L CB -0.640 41.514 42.059 0.157 0.000 0.925 282 L HN -0.056 nan 8.230 nan 0.000 0.446 283 K N -0.180 120.162 120.400 -0.095 0.000 2.574 283 K HA -0.092 4.263 4.320 0.059 0.000 0.193 283 K C 0.897 177.156 176.600 -0.569 0.000 1.035 283 K CA 0.834 56.911 56.287 -0.351 0.000 0.982 283 K CB 0.080 32.285 32.500 -0.491 0.000 0.795 283 K HN 0.192 nan 8.250 nan 0.000 0.491 284 F N -0.308 119.638 119.950 -0.007 0.000 2.678 284 F HA 0.220 4.782 4.527 0.059 0.000 0.305 284 F C 0.758 176.663 175.800 0.173 0.000 1.090 284 F CA -0.451 57.493 58.000 -0.093 0.000 1.272 284 F CB 0.112 38.751 39.000 -0.600 0.000 1.060 284 F HN -0.059 nan 8.300 nan 0.000 0.576 285 M N 2.407 122.211 119.600 0.340 0.000 2.228 285 M HA 0.192 4.708 4.480 0.059 0.000 0.351 285 M C -0.394 176.003 176.300 0.162 0.000 1.233 285 M CA 0.252 55.725 55.300 0.290 0.000 1.129 285 M CB 0.405 33.126 32.600 0.203 0.000 1.604 285 M HN 0.359 nan 8.290 nan 0.000 0.457 286 N N 3.330 122.114 118.700 0.141 0.000 3.439 286 N HA 0.528 5.304 4.740 0.059 0.000 0.313 286 N C -0.407 175.151 175.510 0.078 0.000 1.598 286 N CA -0.221 52.884 53.050 0.092 0.000 0.830 286 N CB 0.470 39.009 38.487 0.088 0.000 1.849 286 N HN 0.461 nan 8.380 nan 0.000 0.598 287 A N -0.900 121.960 122.820 0.068 0.000 1.970 287 A HA -0.010 4.345 4.320 0.059 0.000 0.216 287 A C 1.472 179.112 177.584 0.092 0.000 1.170 287 A CA 1.781 53.859 52.037 0.069 0.000 0.645 287 A CB -1.044 17.987 19.000 0.051 0.000 0.816 287 A HN 0.751 nan 8.150 nan 0.000 0.447 288 D N 0.315 120.769 120.400 0.090 0.000 2.183 288 D HA -0.135 4.541 4.640 0.059 0.000 0.203 288 D C 1.618 177.999 176.300 0.134 0.000 0.969 288 D CA 1.516 55.584 54.000 0.113 0.000 0.842 288 D CB -0.086 40.765 40.800 0.084 0.000 0.957 288 D HN 0.604 nan 8.370 nan 0.000 0.484 289 N N -0.357 118.379 118.700 0.059 0.000 2.388 289 N HA -0.076 4.699 4.740 0.059 0.000 0.176 289 N C 1.561 176.965 175.510 -0.177 0.000 1.062 289 N CA 0.420 53.421 53.050 -0.082 0.000 0.895 289 N CB -0.688 37.777 38.487 -0.037 0.000 1.018 289 N HN 0.172 nan 8.380 nan 0.000 0.456 290 Q N 0.933 120.724 119.800 -0.015 0.000 2.103 290 Q HA -0.345 4.031 4.340 0.059 0.000 0.213 290 Q C 1.418 177.400 176.000 -0.029 0.000 1.008 290 Q CA 2.569 58.372 55.803 -0.000 0.000 0.879 290 Q CB -0.569 28.209 28.738 0.068 0.000 0.946 290 Q HN 0.900 nan 8.270 nan 0.000 0.413 291 H N -1.638 117.425 119.070 -0.011 0.000 2.566 291 H HA -0.038 4.554 4.556 0.060 0.000 0.285 291 H C 1.363 176.675 175.328 -0.025 0.000 1.041 291 H CA 1.082 57.123 56.048 -0.011 0.000 1.207 291 H CB -0.105 29.655 29.762 -0.003 0.000 1.353 291 H HN 0.304 nan 8.280 nan 0.000 0.604 292 L N -0.171 120.780 121.223 -0.453 0.000 2.537 292 L HA 0.239 4.614 4.340 0.059 0.000 0.224 292 L C 0.262 176.961 176.870 -0.286 0.000 1.065 292 L CA -0.241 54.361 54.840 -0.398 0.000 0.860 292 L CB 0.688 42.423 42.059 -0.540 0.000 1.086 292 L HN 0.104 nan 8.230 nan 0.000 0.482 293 V N 0.596 120.341 119.914 -0.282 0.000 2.644 293 V HA 0.440 4.595 4.120 0.059 0.000 0.295 293 V C 0.090 176.114 176.094 -0.116 0.000 1.053 293 V CA -0.214 61.920 62.300 -0.276 0.000 0.987 293 V CB 1.619 33.272 31.823 -0.283 0.000 1.006 293 V HN 0.422 nan 8.190 nan 0.000 0.472 294 S N 3.343 118.997 115.700 -0.076 0.000 2.596 294 S HA 0.524 5.030 4.470 0.059 0.000 0.270 294 S C -2.498 172.109 174.600 0.011 0.000 1.155 294 S CA -1.256 56.942 58.200 -0.002 0.000 0.827 294 S CB 1.800 65.022 63.200 0.036 0.000 1.130 294 S HN 0.347 nan 8.310 nan 0.000 0.467 295 P HA -0.144 nan 4.420 nan 0.000 0.217 295 P C 1.207 178.553 177.300 0.075 0.000 1.151 295 P CA 1.402 64.537 63.100 0.059 0.000 0.849 295 P CB 0.091 31.829 31.700 0.064 0.000 0.787 296 E N -0.865 119.401 120.200 0.110 0.000 2.107 296 E HA -0.077 4.309 4.350 0.059 0.000 0.191 296 E C 2.085 178.717 176.600 0.053 0.000 0.982 296 E CA 1.216 57.731 56.400 0.193 0.000 0.809 296 E CB -0.810 29.054 29.700 0.273 0.000 0.756 296 E HN 0.158 nan 8.360 nan 0.000 0.459 297 A N 1.830 124.630 122.820 -0.034 0.000 1.877 297 A HA -0.171 4.184 4.320 0.059 0.000 0.216 297 A C 2.184 179.614 177.584 -0.258 0.000 1.186 297 A CA 1.192 53.024 52.037 -0.341 0.000 0.620 297 A CB -0.490 18.373 19.000 -0.229 0.000 0.822 297 A HN 0.122 nan 8.150 nan 0.000 0.443 298 I N 0.382 120.838 120.570 -0.190 0.000 2.286 298 I HA -0.210 3.996 4.170 0.059 0.000 0.248 298 I C 2.116 178.144 176.117 -0.149 0.000 1.115 298 I CA 2.137 63.320 61.300 -0.195 0.000 1.392 298 I CB -1.497 36.504 38.000 0.001 0.000 1.065 298 I HN 0.476 nan 8.210 nan 0.000 0.418 299 D N 0.420 120.805 120.400 -0.025 0.000 2.117 299 D HA -0.254 4.422 4.640 0.059 0.000 0.198 299 D C 2.179 178.457 176.300 -0.037 0.000 0.982 299 D CA 0.914 54.951 54.000 0.061 0.000 0.828 299 D CB -0.094 40.829 40.800 0.206 0.000 0.967 299 D HN 0.179 nan 8.370 nan 0.000 0.464 300 F N 0.597 120.290 119.950 -0.428 0.000 2.113 300 F HA -0.050 4.505 4.527 0.046 0.000 0.297 300 F C 1.880 177.403 175.800 -0.461 0.000 1.103 300 F CA 0.888 58.455 58.000 -0.721 0.000 1.248 300 F CB -0.774 37.528 39.000 -1.164 0.000 0.999 300 F HN 0.084 nan 8.300 nan 0.000 0.475 301 L N 0.936 121.811 121.223 -0.581 0.000 2.012 301 L HA -0.212 4.164 4.340 0.059 0.000 0.210 301 L C 1.997 178.483 176.870 -0.640 0.000 1.073 301 L CA 2.505 56.935 54.840 -0.682 0.000 0.748 301 L CB -1.349 40.260 42.059 -0.751 0.000 0.891 301 L HN 0.265 nan 8.230 nan 0.000 0.431 302 D N -0.757 119.364 120.400 -0.464 0.000 2.221 302 D HA -0.218 4.457 4.640 0.059 0.000 0.204 302 D C 1.866 178.137 176.300 -0.050 0.000 0.982 302 D CA 1.323 55.268 54.000 -0.092 0.000 0.857 302 D CB 0.031 40.923 40.800 0.154 0.000 0.934 302 D HN 0.368 nan 8.370 nan 0.000 0.475 303 K N -0.808 119.501 120.400 -0.151 0.000 2.444 303 K HA 0.145 4.500 4.320 0.059 0.000 0.193 303 K C 1.459 177.965 176.600 -0.156 0.000 1.024 303 K CA 0.080 56.314 56.287 -0.088 0.000 1.077 303 K CB 0.505 32.992 32.500 -0.022 0.000 0.833 303 K HN 0.252 nan 8.250 nan 0.000 0.517 304 L N -0.103 120.935 121.223 -0.308 0.000 2.349 304 L HA 0.121 4.497 4.340 0.059 0.000 0.200 304 L C 0.749 177.512 176.870 -0.179 0.000 1.064 304 L CA 0.168 54.833 54.840 -0.293 0.000 0.821 304 L CB 0.142 41.890 42.059 -0.519 0.000 1.027 304 L HN 0.059 nan 8.230 nan 0.000 0.476 305 L N 2.672 123.745 121.223 -0.250 0.000 2.423 305 L HA 0.184 4.559 4.340 0.059 0.000 0.249 305 L C -0.259 176.691 176.870 0.134 0.000 1.276 305 L CA 0.003 54.699 54.840 -0.240 0.000 1.199 305 L CB -0.466 41.392 42.059 -0.336 0.000 1.407 305 L HN 0.164 nan 8.230 nan 0.000 0.410 306 R N 0.475 121.125 120.500 0.249 0.000 2.562 306 R HA 0.218 4.593 4.340 0.059 0.000 0.298 306 R C 0.221 176.588 176.300 0.111 0.000 0.961 306 R CA -0.757 55.442 56.100 0.165 0.000 0.881 306 R CB 1.497 31.873 30.300 0.127 0.000 1.159 306 R HN 0.165 nan 8.270 nan 0.000 0.450 307 Y N 0.322 120.591 120.300 -0.051 0.000 2.128 307 Y HA -0.204 4.383 4.550 0.060 0.000 0.284 307 Y C 1.183 176.653 175.900 -0.716 0.000 1.154 307 Y CA 1.475 59.248 58.100 -0.544 0.000 1.149 307 Y CB -0.020 38.053 38.460 -0.645 0.000 0.976 307 Y HN 0.450 nan 8.280 nan 0.000 0.505 308 D N 0.334 120.664 120.400 -0.117 0.000 2.346 308 D HA -0.055 4.621 4.640 0.059 0.000 0.260 308 D C 1.268 177.596 176.300 0.046 0.000 1.252 308 D CA 0.072 54.124 54.000 0.087 0.000 0.895 308 D CB 0.177 41.121 40.800 0.239 0.000 1.097 308 D HN 0.477 nan 8.370 nan 0.000 0.489 309 H N 2.851 121.965 119.070 0.074 0.000 2.456 309 H HA -0.117 4.474 4.556 0.058 0.000 0.296 309 H C 0.870 176.262 175.328 0.107 0.000 1.079 309 H CA 0.834 56.922 56.048 0.065 0.000 1.322 309 H CB 0.030 29.805 29.762 0.023 0.000 1.388 309 H HN 0.527 nan 8.280 nan 0.000 0.538 310 Q N 0.662 120.314 119.800 -0.246 0.000 2.291 310 Q HA -0.060 4.315 4.340 0.059 0.000 0.205 310 Q C 1.675 177.692 176.000 0.028 0.000 0.970 310 Q CA 0.931 56.699 55.803 -0.058 0.000 0.876 310 Q CB 0.161 28.872 28.738 -0.044 0.000 0.935 310 Q HN 0.696 nan 8.270 nan 0.000 0.455 311 E N 0.505 120.733 120.200 0.047 0.000 2.299 311 E HA -0.006 4.380 4.350 0.059 0.000 0.193 311 E C 0.076 176.719 176.600 0.072 0.000 0.998 311 E CA -0.067 56.374 56.400 0.068 0.000 0.851 311 E CB 0.294 30.046 29.700 0.087 0.000 0.795 311 E HN 0.227 nan 8.360 nan 0.000 0.492 312 R N 1.183 121.733 120.500 0.082 0.000 2.643 312 R HA 0.148 4.523 4.340 0.059 0.000 0.270 312 R C 0.271 176.610 176.300 0.064 0.000 1.061 312 R CA -0.259 55.886 56.100 0.075 0.000 1.107 312 R CB 0.530 30.892 30.300 0.104 0.000 0.999 312 R HN 0.029 nan 8.270 nan 0.000 0.460 313 L N 1.598 122.850 121.223 0.048 0.000 2.516 313 L HA -0.039 4.336 4.340 0.059 0.000 0.288 313 L C 1.119 178.036 176.870 0.078 0.000 1.246 313 L CA 0.405 55.289 54.840 0.073 0.000 0.844 313 L CB -0.026 42.090 42.059 0.096 0.000 1.106 313 L HN 0.784 nan 8.230 nan 0.000 0.509 314 T N -1.031 113.570 114.554 0.078 0.000 2.881 314 T HA 0.435 4.821 4.350 0.059 0.000 0.278 314 T C 1.061 175.824 174.700 0.104 0.000 0.982 314 T CA -0.301 61.849 62.100 0.084 0.000 0.989 314 T CB 1.589 70.478 68.868 0.036 0.000 1.058 314 T HN 0.627 nan 8.240 nan 0.000 0.529 315 A N 0.588 123.491 122.820 0.139 0.000 1.883 315 A HA -0.032 4.323 4.320 0.059 0.000 0.217 315 A C 2.173 179.768 177.584 0.018 0.000 1.186 315 A CA 1.702 53.783 52.037 0.073 0.000 0.624 315 A CB -1.181 17.853 19.000 0.056 0.000 0.822 315 A HN 0.811 nan 8.150 nan 0.000 0.444 316 L N 0.086 121.336 121.223 0.045 0.000 1.971 316 L HA -0.241 4.135 4.340 0.059 0.000 0.215 316 L C 2.367 179.255 176.870 0.029 0.000 1.072 316 L CA 2.657 57.509 54.840 0.020 0.000 0.758 316 L CB -0.738 41.342 42.059 0.034 0.000 0.889 316 L HN 0.563 nan 8.230 nan 0.000 0.433 317 E N -0.838 119.396 120.200 0.056 0.000 2.085 317 E HA -0.273 4.113 4.350 0.059 0.000 0.194 317 E C 2.141 178.835 176.600 0.155 0.000 0.994 317 E CA 1.193 57.649 56.400 0.094 0.000 0.801 317 E CB -0.364 29.395 29.700 0.099 0.000 0.743 317 E HN 0.666 nan 8.360 nan 0.000 0.453 318 A N 1.083 124.004 122.820 0.168 0.000 1.908 318 A HA -0.202 4.154 4.320 0.059 0.000 0.218 318 A C 2.134 179.784 177.584 0.110 0.000 1.181 318 A CA 1.512 53.719 52.037 0.283 0.000 0.627 318 A CB -0.487 18.700 19.000 0.311 0.000 0.818 318 A HN 0.164 nan 8.150 nan 0.000 0.445 319 M N 0.002 119.557 119.600 -0.074 0.000 2.460 319 M HA -0.096 4.420 4.480 0.059 0.000 0.263 319 M C 1.902 178.273 176.300 0.118 0.000 1.071 319 M CA 1.649 56.839 55.300 -0.184 0.000 1.096 319 M CB -0.345 32.074 32.600 -0.303 0.000 1.408 319 M HN 0.683 nan 8.290 nan 0.000 0.463 320 T N -3.930 110.709 114.554 0.142 0.000 3.060 320 T HA 0.011 4.396 4.350 0.059 0.000 0.249 320 T C 0.713 175.522 174.700 0.182 0.000 1.079 320 T CA -0.227 61.963 62.100 0.149 0.000 1.013 320 T CB -0.359 68.564 68.868 0.092 0.000 0.975 320 T HN 0.306 nan 8.240 nan 0.000 0.518 321 H N 2.950 122.127 119.070 0.179 0.000 3.001 321 H HA 0.091 4.672 4.556 0.042 0.000 0.334 321 H C -1.735 173.654 175.328 0.102 0.000 1.034 321 H CA -1.216 54.919 56.048 0.145 0.000 1.420 321 H CB 1.357 31.198 29.762 0.132 0.000 1.405 321 H HN -0.008 nan 8.280 nan 0.000 0.593 322 P HA -0.223 nan 4.420 nan 0.000 0.217 322 P C 1.179 178.504 177.300 0.040 0.000 1.148 322 P CA 1.286 64.337 63.100 -0.082 0.000 0.834 322 P CB -0.255 31.341 31.700 -0.173 0.000 0.783 323 Y N -0.410 119.930 120.300 0.067 0.000 2.181 323 Y HA -0.213 4.365 4.550 0.047 0.000 0.284 323 Y C 1.364 176.964 175.900 -0.501 0.000 1.179 323 Y CA 1.605 59.525 58.100 -0.299 0.000 1.179 323 Y CB -0.914 37.142 38.460 -0.672 0.000 0.973 323 Y HN -0.098 nan 8.280 nan 0.000 0.519 324 F N 0.573 120.424 119.950 -0.166 0.000 2.645 324 F HA 0.100 4.653 4.527 0.043 0.000 0.300 324 F C 2.080 177.717 175.800 -0.273 0.000 1.115 324 F CA 0.171 57.983 58.000 -0.313 0.000 1.355 324 F CB -0.613 38.251 39.000 -0.227 0.000 1.026 324 F HN 0.202 nan 8.300 nan 0.000 0.536 325 Q N 0.407 120.174 119.800 -0.055 0.000 2.124 325 Q HA -0.279 4.097 4.340 0.059 0.000 0.202 325 Q C 1.944 177.907 176.000 -0.061 0.000 0.977 325 Q CA 1.769 57.543 55.803 -0.048 0.000 0.850 325 Q CB -0.501 28.213 28.738 -0.040 0.000 0.901 325 Q HN 0.569 nan 8.270 nan 0.000 0.429 326 Q N 0.635 120.403 119.800 -0.054 0.000 2.083 326 Q HA -0.104 4.271 4.340 0.059 0.000 0.198 326 Q C 2.166 178.208 176.000 0.069 0.000 0.969 326 Q CA 1.492 57.307 55.803 0.020 0.000 0.838 326 Q CB 0.174 28.960 28.738 0.080 0.000 0.900 326 Q HN 0.376 nan 8.270 nan 0.000 0.436 327 V N 1.082 120.983 119.914 -0.021 0.000 2.295 327 V HA -0.284 3.872 4.120 0.059 0.000 0.246 327 V C 2.351 178.280 176.094 -0.275 0.000 1.049 327 V CA 2.046 64.253 62.300 -0.155 0.000 1.024 327 V CB -0.621 30.929 31.823 -0.454 0.000 0.648 327 V HN 0.351 nan 8.190 nan 0.000 0.447 328 R N 0.269 120.560 120.500 -0.347 0.000 2.083 328 R HA -0.158 4.218 4.340 0.059 0.000 0.237 328 R C 2.485 178.733 176.300 -0.087 0.000 1.137 328 R CA 1.577 57.542 56.100 -0.226 0.000 0.951 328 R CB -0.729 29.498 30.300 -0.122 0.000 0.851 328 R HN 0.537 nan 8.270 nan 0.000 0.434 329 A N 1.357 124.141 122.820 -0.061 0.000 1.908 329 A HA -0.157 4.199 4.320 0.059 0.000 0.218 329 A C 2.396 179.965 177.584 -0.024 0.000 1.181 329 A CA 1.834 53.851 52.037 -0.033 0.000 0.627 329 A CB -0.636 18.344 19.000 -0.033 0.000 0.818 329 A HN 0.426 nan 8.150 nan 0.000 0.445 330 A N -0.660 122.152 122.820 -0.012 0.000 1.898 330 A HA -0.161 4.195 4.320 0.059 0.000 0.216 330 A C 2.029 179.618 177.584 0.008 0.000 1.181 330 A CA 1.759 53.795 52.037 -0.001 0.000 0.620 330 A CB -0.506 18.520 19.000 0.043 0.000 0.819 330 A HN 0.658 nan 8.150 nan 0.000 0.442 331 E N 0.028 120.235 120.200 0.013 0.000 2.051 331 E HA -0.198 4.187 4.350 0.059 0.000 0.192 331 E C 1.746 178.358 176.600 0.021 0.000 0.991 331 E CA 1.350 57.769 56.400 0.032 0.000 0.799 331 E CB -0.227 29.499 29.700 0.042 0.000 0.748 331 E HN 0.773 nan 8.360 nan 0.000 0.449 332 N N -0.086 118.619 118.700 0.008 0.000 2.364 332 N HA -0.080 4.695 4.740 0.059 0.000 0.183 332 N C -0.028 175.483 175.510 0.002 0.000 1.022 332 N CA 0.257 53.311 53.050 0.007 0.000 0.883 332 N CB 0.088 38.576 38.487 0.001 0.000 0.965 332 N HN -0.037 nan 8.380 nan 0.000 0.438 333 S N 0.000 115.698 115.700 -0.003 0.000 2.498 333 S HA 0.000 4.506 4.470 0.059 0.000 0.327 333 S CA 0.000 58.195 58.200 -0.009 0.000 1.107 333 S CB 0.000 63.197 63.200 -0.005 0.000 0.593 333 S HN 0.000 nan 8.310 nan 0.000 0.517