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 2v64_1_F DATA FIRST_RESID -5 DATA SEQUENCE HHHHHGSALQ LSREQGITLR GSAEIVAEFF SFGINSILYQ RGIYPSETFT DATA SEQUENCE RVQKYGLTLL VTTDLELIKY LNNVVEQLKD WLYKcSVQKL VVVISNIESG DATA SEQUENCE EVLERWQFDI EcDKTAKDDS APREKSQKAI QDEIRSVIRQ ITATVTFLPL DATA SEQUENCE LEVSCSFDLL IYTDKDLVVP EKWEESGPQF ITNSEEVRLR SFTTTIHKVN DATA SEQUENCE SMVAYKIPVN D 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 -5 H HA 0.000 nan 4.556 nan 0.000 0.296 -5 H C 0.000 175.330 175.328 0.003 0.000 0.993 -5 H CA 0.000 56.030 56.048 -0.030 0.000 1.023 -5 H CB 0.000 29.692 29.762 -0.116 0.000 1.292 -4 H N -1.886 116.926 119.070 -0.428 0.000 2.938 -4 H HA 0.201 4.704 4.556 -0.088 0.000 0.273 -4 H C -1.223 174.091 175.328 -0.023 0.000 1.380 -4 H CA -0.531 55.345 56.048 -0.288 0.000 1.314 -4 H CB 0.397 30.080 29.762 -0.131 0.000 1.880 -4 H HN 0.876 nan 8.280 nan 0.000 0.489 -3 H N -0.022 119.298 119.070 0.417 0.000 2.524 -3 H HA 0.161 4.683 4.556 -0.057 0.000 0.280 -3 H C 0.102 175.686 175.328 0.427 0.000 1.018 -3 H CA 0.371 56.650 56.048 0.385 0.000 1.165 -3 H CB 0.225 30.143 29.762 0.260 0.000 1.411 -3 H HN 0.611 nan 8.280 nan 0.000 0.569 -2 H N -0.136 119.207 119.070 0.454 0.000 2.562 -2 H HA 0.063 4.576 4.556 -0.073 0.000 0.230 -2 H C 0.061 175.569 175.328 0.300 0.000 1.415 -2 H CA -0.327 55.900 56.048 0.299 0.000 1.454 -2 H CB 0.236 30.121 29.762 0.205 0.000 1.716 -2 H HN 0.309 nan 8.280 nan 0.000 0.538 -1 H N 2.380 121.500 119.070 0.084 0.000 2.353 -1 H HA 0.062 4.577 4.556 -0.068 0.000 0.300 -1 H C 1.582 176.872 175.328 -0.064 0.000 1.090 -1 H CA 1.860 57.932 56.048 0.041 0.000 1.327 -1 H CB 0.283 30.062 29.762 0.028 0.000 1.383 -1 H HN 0.910 nan 8.280 nan 0.000 0.508 0 G N -1.108 107.713 108.800 0.035 0.000 2.566 0 G HA2 -0.189 3.730 3.960 -0.069 0.000 0.599 0 G HA3 -0.189 3.730 3.960 -0.069 0.000 0.599 0 G C -0.397 174.531 174.900 0.045 0.000 1.292 0 G CA -0.277 44.813 45.100 -0.017 0.000 0.922 0 G HN 0.466 nan 8.290 nan 0.000 0.514 1 S N 0.224 115.942 115.700 0.030 0.000 2.516 1 S HA 0.509 4.938 4.470 -0.069 0.000 0.282 1 S C 1.812 176.434 174.600 0.037 0.000 1.286 1 S CA 0.763 58.983 58.200 0.034 0.000 1.066 1 S CB 0.762 63.977 63.200 0.025 0.000 0.884 1 S HN 2.179 nan 8.310 nan 0.000 0.491 2 A N 6.048 128.890 122.820 0.037 0.000 1.883 2 A HA -0.062 4.217 4.320 -0.069 0.000 0.217 2 A C 2.099 179.700 177.584 0.028 0.000 1.186 2 A CA 1.440 53.498 52.037 0.035 0.000 0.624 2 A CB -0.835 18.179 19.000 0.024 0.000 0.822 2 A HN 0.892 nan 8.150 nan 0.000 0.444 3 L N -0.594 120.641 121.223 0.022 0.000 2.017 3 L HA -0.272 4.027 4.340 -0.069 0.000 0.208 3 L C 2.859 179.740 176.870 0.017 0.000 1.073 3 L CA 2.047 56.897 54.840 0.017 0.000 0.745 3 L CB -0.547 41.521 42.059 0.014 0.000 0.894 3 L HN 0.554 nan 8.230 nan 0.000 0.432 4 Q N -0.376 119.435 119.800 0.018 0.000 2.061 4 Q HA -0.277 4.022 4.340 -0.069 0.000 0.204 4 Q C 2.288 178.298 176.000 0.017 0.000 0.984 4 Q CA 1.604 57.416 55.803 0.015 0.000 0.846 4 Q CB -0.228 28.518 28.738 0.013 0.000 0.902 4 Q HN 0.519 nan 8.270 nan 0.000 0.421 5 L N 0.934 122.172 121.223 0.024 0.000 2.079 5 L HA -0.208 4.091 4.340 -0.069 0.000 0.210 5 L C 2.632 179.518 176.870 0.027 0.000 1.081 5 L CA 1.443 56.301 54.840 0.030 0.000 0.752 5 L CB -0.361 41.727 42.059 0.048 0.000 0.896 5 L HN 0.322 nan 8.230 nan 0.000 0.433 6 S N -0.619 115.096 115.700 0.025 0.000 2.419 6 S HA -0.202 4.226 4.470 -0.069 0.000 0.233 6 S C 1.937 176.547 174.600 0.017 0.000 1.016 6 S CA 0.895 59.108 58.200 0.021 0.000 0.974 6 S CB -0.327 62.884 63.200 0.018 0.000 0.786 6 S HN 0.447 nan 8.310 nan 0.000 0.492 7 R N 0.746 121.255 120.500 0.015 0.000 2.189 7 R HA 0.243 4.542 4.340 -0.069 0.000 0.203 7 R C 2.137 178.445 176.300 0.013 0.000 1.012 7 R CA 0.993 57.101 56.100 0.012 0.000 1.015 7 R CB -0.037 30.269 30.300 0.010 0.000 0.938 7 R HN 0.557 nan 8.270 nan 0.000 0.472 8 E N 0.324 120.533 120.200 0.014 0.000 2.340 8 E HA -0.035 4.274 4.350 -0.069 0.000 0.194 8 E C 0.451 177.062 176.600 0.018 0.000 0.996 8 E CA 0.238 56.647 56.400 0.014 0.000 0.869 8 E CB 0.378 30.085 29.700 0.013 0.000 0.835 8 E HN 0.186 nan 8.360 nan 0.000 0.493 9 Q N -1.882 117.930 119.800 0.020 0.000 3.582 9 Q HA -0.233 4.065 4.340 -0.069 0.000 0.212 9 Q C 0.655 176.670 176.000 0.025 0.000 2.682 9 Q CA 1.151 56.967 55.803 0.023 0.000 0.372 9 Q CB -1.285 27.466 28.738 0.021 0.000 0.312 9 Q HN 0.395 nan 8.270 nan 0.000 0.562 10 G N -0.880 107.934 108.800 0.023 0.000 2.352 10 G HA2 0.364 4.283 3.960 -0.069 0.000 0.283 10 G HA3 0.364 4.283 3.960 -0.069 0.000 0.283 10 G C -1.778 173.133 174.900 0.019 0.000 1.308 10 G CA -0.513 44.599 45.100 0.020 0.000 0.892 10 G HN 0.110 nan 8.290 nan 0.000 0.504 11 I N 2.078 122.655 120.570 0.013 0.000 2.336 11 I HA 0.485 4.613 4.170 -0.069 0.000 0.292 11 I C 1.075 177.209 176.117 0.029 0.000 0.991 11 I CA -0.319 60.992 61.300 0.018 0.000 1.227 11 I CB 0.481 38.479 38.000 -0.002 0.000 1.366 11 I HN 0.811 nan 8.210 nan 0.000 0.466 12 T N 2.677 117.261 114.554 0.051 0.000 2.952 12 T HA 0.374 4.683 4.350 -0.069 0.000 0.286 12 T C 1.004 175.761 174.700 0.095 0.000 1.024 12 T CA -0.740 61.398 62.100 0.064 0.000 1.029 12 T CB 1.875 70.789 68.868 0.076 0.000 1.094 12 T HN 0.372 nan 8.240 nan 0.000 0.515 13 L N 0.655 121.935 121.223 0.094 0.000 2.042 13 L HA 0.036 4.335 4.340 -0.069 0.000 0.210 13 L C 2.756 179.778 176.870 0.253 0.000 1.076 13 L CA 1.942 56.848 54.840 0.111 0.000 0.749 13 L CB -0.903 41.144 42.059 -0.019 0.000 0.893 13 L HN 0.872 nan 8.230 nan 0.000 0.432 14 R N -0.762 119.929 120.500 0.319 0.000 2.073 14 R HA -0.048 4.251 4.340 -0.069 0.000 0.229 14 R C 2.242 178.654 176.300 0.187 0.000 1.120 14 R CA 1.325 57.624 56.100 0.331 0.000 0.967 14 R CB -0.858 29.567 30.300 0.209 0.000 0.862 14 R HN 0.503 nan 8.270 nan 0.000 0.436 15 G N -0.621 108.261 108.800 0.138 0.000 2.422 15 G HA2 -0.301 3.618 3.960 -0.069 0.000 0.218 15 G HA3 -0.301 3.618 3.960 -0.069 0.000 0.218 15 G C 1.414 176.382 174.900 0.112 0.000 1.146 15 G CA 0.923 46.083 45.100 0.100 0.000 0.769 15 G HN 0.435 nan 8.290 nan 0.000 0.547 16 S N 0.804 116.592 115.700 0.147 0.000 2.356 16 S HA 0.034 4.463 4.470 -0.069 0.000 0.223 16 S C 2.765 177.427 174.600 0.104 0.000 1.032 16 S CA 1.637 59.943 58.200 0.175 0.000 1.005 16 S CB -0.512 62.878 63.200 0.317 0.000 0.867 16 S HN 0.571 nan 8.310 nan 0.000 0.449 17 A N 1.124 124.005 122.820 0.102 0.000 1.892 17 A HA -0.163 4.116 4.320 -0.069 0.000 0.218 17 A C 2.018 179.630 177.584 0.046 0.000 1.188 17 A CA 1.913 53.948 52.037 -0.003 0.000 0.631 17 A CB -0.908 18.184 19.000 0.152 0.000 0.822 17 A HN 0.733 nan 8.150 nan 0.000 0.447 18 E N -0.496 119.753 120.200 0.081 0.000 2.051 18 E HA -0.168 4.141 4.350 -0.069 0.000 0.192 18 E C 1.932 178.595 176.600 0.105 0.000 0.991 18 E CA 1.289 57.738 56.400 0.082 0.000 0.799 18 E CB -0.303 29.438 29.700 0.069 0.000 0.748 18 E HN 0.704 nan 8.360 nan 0.000 0.449 19 I N 0.592 121.226 120.570 0.108 0.000 2.163 19 I HA -0.282 3.846 4.170 -0.069 0.000 0.243 19 I C 2.344 178.566 176.117 0.176 0.000 1.085 19 I CA 0.916 62.297 61.300 0.135 0.000 1.347 19 I CB -0.194 37.879 38.000 0.121 0.000 1.044 19 I HN 0.011 nan 8.210 nan 0.000 0.408 20 V N 0.845 120.848 119.914 0.148 0.000 2.358 20 V HA -0.266 3.813 4.120 -0.069 0.000 0.246 20 V C 2.678 178.905 176.094 0.222 0.000 1.047 20 V CA 1.898 64.298 62.300 0.167 0.000 1.035 20 V CB -1.007 30.833 31.823 0.029 0.000 0.658 20 V HN 0.491 nan 8.190 nan 0.000 0.452 21 A N -0.388 122.564 122.820 0.220 0.000 1.877 21 A HA -0.290 3.989 4.320 -0.069 0.000 0.216 21 A C 2.290 180.015 177.584 0.234 0.000 1.186 21 A CA 2.050 54.247 52.037 0.268 0.000 0.620 21 A CB -0.574 18.520 19.000 0.157 0.000 0.822 21 A HN 0.606 nan 8.150 nan 0.000 0.443 22 E N -1.349 118.977 120.200 0.210 0.000 2.118 22 E HA -0.224 4.085 4.350 -0.069 0.000 0.195 22 E C 1.730 178.548 176.600 0.362 0.000 0.992 22 E CA 1.436 57.988 56.400 0.252 0.000 0.804 22 E CB -0.242 29.611 29.700 0.255 0.000 0.741 22 E HN 0.649 nan 8.360 nan 0.000 0.458 23 F N 0.211 120.240 119.950 0.131 0.000 2.113 23 F HA -0.146 4.343 4.527 -0.063 0.000 0.297 23 F C 1.695 177.452 175.800 -0.072 0.000 1.103 23 F CA 1.457 59.460 58.000 0.005 0.000 1.248 23 F CB -0.562 38.286 39.000 -0.254 0.000 0.999 23 F HN -0.014 nan 8.300 nan 0.000 0.475 24 F N -0.183 119.696 119.950 -0.119 0.000 2.202 24 F HA -0.219 4.265 4.527 -0.072 0.000 0.301 24 F C 2.915 178.535 175.800 -0.301 0.000 1.082 24 F CA 1.323 59.103 58.000 -0.367 0.000 1.313 24 F CB -0.948 37.977 39.000 -0.125 0.000 1.024 24 F HN 0.076 nan 8.300 nan 0.000 0.495 25 S N -0.007 115.684 115.700 -0.015 0.000 2.353 25 S HA -0.204 4.224 4.470 -0.069 0.000 0.222 25 S C 1.898 176.336 174.600 -0.271 0.000 1.035 25 S CA 1.570 59.684 58.200 -0.143 0.000 1.025 25 S CB -0.473 62.622 63.200 -0.174 0.000 0.902 25 S HN 0.285 nan 8.310 nan 0.000 0.440 26 F N 1.443 121.309 119.950 -0.140 0.000 2.293 26 F HA 0.185 4.670 4.527 -0.070 0.000 0.297 26 F C 2.533 178.176 175.800 -0.260 0.000 1.089 26 F CA 0.622 58.544 58.000 -0.131 0.000 1.377 26 F CB -0.958 38.047 39.000 0.007 0.000 1.051 26 F HN 0.330 nan 8.300 nan 0.000 0.511 27 G N 0.724 109.308 108.800 -0.361 0.000 2.480 27 G HA2 -0.245 3.674 3.960 -0.069 0.000 0.216 27 G HA3 -0.245 3.674 3.960 -0.069 0.000 0.216 27 G C 1.758 176.488 174.900 -0.284 0.000 1.200 27 G CA 1.182 45.968 45.100 -0.523 0.000 0.782 27 G HN 0.312 nan 8.290 nan 0.000 0.554 28 I N 0.738 121.165 120.570 -0.238 0.000 2.163 28 I HA -0.213 3.916 4.170 -0.069 0.000 0.243 28 I C 2.654 178.647 176.117 -0.205 0.000 1.085 28 I CA 0.972 62.149 61.300 -0.205 0.000 1.347 28 I CB -0.285 37.624 38.000 -0.151 0.000 1.044 28 I HN 0.113 nan 8.210 nan 0.000 0.408 29 N N 0.370 118.983 118.700 -0.145 0.000 2.137 29 N HA -0.173 4.526 4.740 -0.069 0.000 0.190 29 N C 1.991 177.459 175.510 -0.071 0.000 1.017 29 N CA 1.688 54.708 53.050 -0.050 0.000 0.859 29 N CB -0.065 38.387 38.487 -0.059 0.000 1.002 29 N HN 0.270 nan 8.380 nan 0.000 0.428 30 S N 0.735 116.369 115.700 -0.110 0.000 2.371 30 S HA 0.079 4.508 4.470 -0.069 0.000 0.224 30 S C 2.100 176.586 174.600 -0.191 0.000 1.029 30 S CA 0.352 58.484 58.200 -0.112 0.000 0.978 30 S CB 0.104 63.258 63.200 -0.075 0.000 0.833 30 S HN 0.265 nan 8.310 nan 0.000 0.466 31 I N 1.512 121.898 120.570 -0.306 0.000 2.202 31 I HA -0.171 3.958 4.170 -0.069 0.000 0.242 31 I C 1.987 177.933 176.117 -0.284 0.000 1.091 31 I CA 1.075 62.093 61.300 -0.470 0.000 1.368 31 I CB -0.402 37.174 38.000 -0.707 0.000 1.058 31 I HN 0.234 nan 8.210 nan 0.000 0.410 32 L N -0.466 120.637 121.223 -0.201 0.000 2.127 32 L HA -0.266 4.032 4.340 -0.069 0.000 0.211 32 L C 2.657 179.531 176.870 0.006 0.000 1.089 32 L CA 1.589 56.421 54.840 -0.013 0.000 0.757 32 L CB -0.705 41.394 42.059 0.067 0.000 0.899 32 L HN 0.333 nan 8.230 nan 0.000 0.434 33 Y N 0.550 120.585 120.300 -0.442 0.000 2.269 33 Y HA -0.114 4.394 4.550 -0.069 0.000 0.294 33 Y C 2.620 178.287 175.900 -0.389 0.000 1.120 33 Y CA 1.105 58.718 58.100 -0.811 0.000 1.159 33 Y CB -0.002 37.653 38.460 -1.343 0.000 1.024 33 Y HN 0.137 nan 8.280 nan 0.000 0.532 34 Q N -0.274 119.300 119.800 -0.377 0.000 2.269 34 Q HA 0.002 4.301 4.340 -0.069 0.000 0.201 34 Q C 1.187 177.044 176.000 -0.239 0.000 0.946 34 Q CA 0.589 56.182 55.803 -0.351 0.000 0.877 34 Q CB 0.133 28.768 28.738 -0.173 0.000 0.963 34 Q HN 0.337 nan 8.270 nan 0.000 0.472 35 R N 0.100 120.500 120.500 -0.167 0.000 2.388 35 R HA 0.139 4.438 4.340 -0.069 0.000 0.247 35 R C 0.781 177.048 176.300 -0.054 0.000 0.931 35 R CA 0.398 56.460 56.100 -0.063 0.000 1.082 35 R CB -0.062 30.247 30.300 0.016 0.000 1.135 35 R HN 0.346 nan 8.270 nan 0.000 0.525 36 G N 2.126 110.854 108.800 -0.121 0.000 2.321 36 G HA2 -0.251 3.668 3.960 -0.069 0.000 0.287 36 G HA3 -0.251 3.668 3.960 -0.069 0.000 0.287 36 G C 0.893 175.829 174.900 0.059 0.000 1.018 36 G CA 0.263 45.330 45.100 -0.055 0.000 0.855 36 G HN 0.270 nan 8.290 nan 0.000 0.507 37 I N -1.663 118.985 120.570 0.129 0.000 2.454 37 I HA 0.042 4.170 4.170 -0.069 0.000 0.254 37 I C 1.055 177.259 176.117 0.146 0.000 1.156 37 I CA 0.927 62.328 61.300 0.169 0.000 1.433 37 I CB -0.956 37.213 38.000 0.282 0.000 1.082 37 I HN 0.318 nan 8.210 nan 0.000 0.432 38 Y N -0.443 119.991 120.300 0.223 0.000 2.576 38 Y HA 0.467 4.976 4.550 -0.069 0.000 0.346 38 Y C -2.164 173.909 175.900 0.289 0.000 1.018 38 Y CA -2.968 55.279 58.100 0.246 0.000 1.050 38 Y CB 0.627 39.241 38.460 0.256 0.000 1.280 38 Y HN -0.205 nan 8.280 nan 0.000 0.474 39 P HA 0.011 nan 4.420 nan 0.000 0.266 39 P C 0.431 177.980 177.300 0.416 0.000 1.195 39 P CA 0.333 63.591 63.100 0.264 0.000 0.768 39 P CB 0.784 32.586 31.700 0.169 0.000 0.838 40 S N 1.953 117.846 115.700 0.323 0.000 2.402 40 S HA -0.169 4.260 4.470 -0.069 0.000 0.229 40 S C 1.455 176.333 174.600 0.462 0.000 1.021 40 S CA 0.776 59.259 58.200 0.471 0.000 0.974 40 S CB -0.808 62.542 63.200 0.251 0.000 0.800 40 S HN 0.609 nan 8.310 nan 0.000 0.484 41 E N 1.381 121.740 120.200 0.265 0.000 2.265 41 E HA -0.137 4.172 4.350 -0.069 0.000 0.196 41 E C 1.411 178.102 176.600 0.151 0.000 0.996 41 E CA 1.374 57.881 56.400 0.178 0.000 0.832 41 E CB -1.371 28.395 29.700 0.109 0.000 0.756 41 E HN 0.479 nan 8.360 nan 0.000 0.491 42 T N 0.524 115.175 114.554 0.162 0.000 2.929 42 T HA -0.016 4.293 4.350 -0.069 0.000 0.271 42 T C 0.180 174.729 174.700 -0.251 0.000 1.085 42 T CA 0.753 62.806 62.100 -0.078 0.000 1.125 42 T CB -0.214 68.542 68.868 -0.186 0.000 0.874 42 T HN 0.077 nan 8.240 nan 0.000 0.494 43 F N 0.307 120.273 119.950 0.027 0.000 2.461 43 F HA 0.583 5.068 4.527 -0.069 0.000 0.332 43 F C 0.710 176.451 175.800 -0.098 0.000 1.073 43 F CA -0.981 56.976 58.000 -0.072 0.000 1.017 43 F CB 1.164 40.055 39.000 -0.183 0.000 1.301 43 F HN -0.308 nan 8.300 nan 0.000 0.492 44 T N 0.166 114.769 114.554 0.082 0.000 2.900 44 T HA 0.452 4.761 4.350 -0.069 0.000 0.303 44 T C -0.797 173.888 174.700 -0.025 0.000 1.142 44 T CA -0.799 61.306 62.100 0.008 0.000 1.007 44 T CB 1.031 69.893 68.868 -0.009 0.000 1.156 44 T HN 0.560 nan 8.240 nan 0.000 0.490 45 R N 1.506 121.987 120.500 -0.032 0.000 2.438 45 R HA 0.590 4.889 4.340 -0.069 0.000 0.287 45 R C -0.459 175.833 176.300 -0.014 0.000 1.077 45 R CA -0.285 55.792 56.100 -0.038 0.000 1.034 45 R CB 0.751 31.033 30.300 -0.030 0.000 0.993 45 R HN 0.562 nan 8.270 nan 0.000 0.459 46 V N -0.307 119.605 119.914 -0.003 0.000 3.012 46 V HA 0.366 4.445 4.120 -0.069 0.000 0.307 46 V C -1.245 174.840 176.094 -0.015 0.000 1.166 46 V CA -1.298 61.010 62.300 0.013 0.000 0.974 46 V CB 2.336 34.204 31.823 0.075 0.000 1.040 46 V HN 0.528 nan 8.190 nan 0.000 0.428 47 Q N 2.288 122.062 119.800 -0.043 0.000 2.278 47 Q HA 0.757 5.056 4.340 -0.069 0.000 0.257 47 Q C -0.686 175.208 176.000 -0.176 0.000 0.928 47 Q CA -0.260 55.492 55.803 -0.085 0.000 0.932 47 Q CB 1.914 30.612 28.738 -0.066 0.000 1.221 47 Q HN 0.858 nan 8.270 nan 0.000 0.434 48 K N 1.023 121.265 120.400 -0.262 0.000 2.572 48 K HA 0.197 4.476 4.320 -0.069 0.000 0.263 48 K C -1.284 175.073 176.600 -0.405 0.000 0.932 48 K CA -0.449 55.508 56.287 -0.550 0.000 0.838 48 K CB 0.569 32.449 32.500 -1.033 0.000 1.366 48 K HN 0.544 nan 8.250 nan 0.000 0.425 49 Y N 1.770 121.918 120.300 -0.253 0.000 4.324 49 Y HA -0.301 4.208 4.550 -0.068 0.000 0.224 49 Y C 1.103 176.929 175.900 -0.123 0.000 1.113 49 Y CA 1.102 59.088 58.100 -0.189 0.000 1.887 49 Y CB -1.607 36.724 38.460 -0.215 0.000 1.602 49 Y HN 1.113 nan 8.280 nan 0.000 0.654 50 G N -0.370 108.423 108.800 -0.011 0.000 2.147 50 G HA2 -0.273 3.646 3.960 -0.069 0.000 0.244 50 G HA3 -0.273 3.646 3.960 -0.069 0.000 0.244 50 G C -0.224 174.675 174.900 -0.001 0.000 1.005 50 G CA 0.401 45.498 45.100 -0.005 0.000 0.713 50 G HN 0.469 nan 8.290 nan 0.000 0.515 51 L N -1.237 119.980 121.223 -0.011 0.000 2.277 51 L HA 0.709 5.007 4.340 -0.069 0.000 0.254 51 L C 0.024 176.878 176.870 -0.027 0.000 1.044 51 L CA -1.106 53.732 54.840 -0.004 0.000 0.842 51 L CB 2.122 44.193 42.059 0.020 0.000 1.422 51 L HN 0.018 nan 8.230 nan 0.000 0.422 52 T N 2.670 117.214 114.554 -0.016 0.000 2.753 52 T HA 0.593 4.902 4.350 -0.069 0.000 0.297 52 T C -0.253 174.434 174.700 -0.023 0.000 0.981 52 T CA -0.287 61.798 62.100 -0.024 0.000 0.956 52 T CB 0.247 69.104 68.868 -0.018 0.000 0.936 52 T HN 0.198 nan 8.240 nan 0.000 0.463 53 L N 3.164 124.376 121.223 -0.019 0.000 2.313 53 L HA 0.676 4.975 4.340 -0.069 0.000 0.268 53 L C -0.705 176.134 176.870 -0.050 0.000 1.010 53 L CA -1.332 53.506 54.840 -0.004 0.000 0.814 53 L CB 1.303 43.416 42.059 0.092 0.000 1.304 53 L HN 0.339 nan 8.230 nan 0.000 0.441 54 L N 1.922 123.047 121.223 -0.163 0.000 2.317 54 L HA 0.663 4.962 4.340 -0.069 0.000 0.281 54 L C -0.324 176.517 176.870 -0.048 0.000 1.024 54 L CA -0.471 54.205 54.840 -0.273 0.000 0.810 54 L CB 1.901 43.395 42.059 -0.943 0.000 1.240 54 L HN 0.351 nan 8.230 nan 0.000 0.427 55 V N -1.062 118.914 119.914 0.103 0.000 2.876 55 V HA 0.620 4.699 4.120 -0.069 0.000 0.312 55 V C 0.022 176.204 176.094 0.147 0.000 1.085 55 V CA -0.651 61.734 62.300 0.141 0.000 0.945 55 V CB 1.645 33.433 31.823 -0.059 0.000 1.017 55 V HN 0.694 nan 8.190 nan 0.000 0.428 56 T N 1.539 116.046 114.554 -0.078 0.000 2.906 56 T HA 0.216 4.525 4.350 -0.069 0.000 0.320 56 T C 0.897 175.406 174.700 -0.320 0.000 1.088 56 T CA 1.178 62.935 62.100 -0.571 0.000 1.120 56 T CB 0.694 69.194 68.868 -0.614 0.000 1.000 56 T HN 1.059 nan 8.240 nan 0.000 0.550 57 T N 2.087 116.437 114.554 -0.340 0.000 3.044 57 T HA 0.137 4.445 4.350 -0.069 0.000 0.260 57 T C 0.169 174.769 174.700 -0.167 0.000 1.019 57 T CA -0.343 61.641 62.100 -0.193 0.000 0.921 57 T CB 0.057 68.836 68.868 -0.150 0.000 1.053 57 T HN 0.625 nan 8.240 nan 0.000 0.533 58 D N 2.209 122.480 120.400 -0.216 0.000 2.346 58 D HA 0.016 4.615 4.640 -0.069 0.000 0.260 58 D C 1.287 177.521 176.300 -0.111 0.000 1.252 58 D CA -0.253 53.657 54.000 -0.151 0.000 0.895 58 D CB 0.963 41.654 40.800 -0.183 0.000 1.097 58 D HN 0.034 nan 8.370 nan 0.000 0.489 59 L N 5.319 126.497 121.223 -0.075 0.000 1.990 59 L HA -0.217 4.082 4.340 -0.069 0.000 0.213 59 L C 1.942 178.789 176.870 -0.039 0.000 1.072 59 L CA 1.942 56.749 54.840 -0.055 0.000 0.755 59 L CB -0.427 41.608 42.059 -0.041 0.000 0.889 59 L HN 0.502 nan 8.230 nan 0.000 0.432 60 E N -0.809 119.372 120.200 -0.031 0.000 2.058 60 E HA -0.279 4.030 4.350 -0.069 0.000 0.194 60 E C 2.155 178.763 176.600 0.014 0.000 0.997 60 E CA 1.523 57.916 56.400 -0.012 0.000 0.801 60 E CB -0.420 29.269 29.700 -0.018 0.000 0.746 60 E HN 0.406 nan 8.360 nan 0.000 0.450 61 L N 1.161 122.376 121.223 -0.014 0.000 2.046 61 L HA -0.167 4.132 4.340 -0.069 0.000 0.208 61 L C 2.074 178.972 176.870 0.046 0.000 1.077 61 L CA 1.489 56.339 54.840 0.016 0.000 0.747 61 L CB -0.302 41.679 42.059 -0.129 0.000 0.896 61 L HN 0.148 nan 8.230 nan 0.000 0.432 62 I N -0.701 119.846 120.570 -0.038 0.000 2.127 62 I HA -0.382 3.747 4.170 -0.069 0.000 0.241 62 I C 2.447 178.550 176.117 -0.024 0.000 1.075 62 I CA 1.573 62.840 61.300 -0.056 0.000 1.334 62 I CB -0.416 37.536 38.000 -0.080 0.000 1.040 62 I HN 0.205 nan 8.210 nan 0.000 0.405 63 K N -0.009 120.388 120.400 -0.006 0.000 2.074 63 K HA -0.272 4.007 4.320 -0.069 0.000 0.209 63 K C 2.145 178.759 176.600 0.024 0.000 1.048 63 K CA 2.013 58.301 56.287 0.001 0.000 0.926 63 K CB -0.484 32.019 32.500 0.006 0.000 0.713 63 K HN 0.293 nan 8.250 nan 0.000 0.444 64 Y N 1.399 121.668 120.300 -0.051 0.000 2.089 64 Y HA -0.214 4.295 4.550 -0.068 0.000 0.282 64 Y C 1.665 177.550 175.900 -0.025 0.000 1.139 64 Y CA 1.519 59.593 58.100 -0.043 0.000 1.123 64 Y CB -0.389 38.049 38.460 -0.036 0.000 0.980 64 Y HN -0.063 nan 8.280 nan 0.000 0.493 65 L N 0.543 121.676 121.223 -0.149 0.000 2.081 65 L HA -0.304 3.995 4.340 -0.069 0.000 0.212 65 L C 2.226 178.970 176.870 -0.211 0.000 1.080 65 L CA 1.913 56.614 54.840 -0.233 0.000 0.754 65 L CB -0.769 41.244 42.059 -0.077 0.000 0.893 65 L HN 0.431 nan 8.230 nan 0.000 0.433 66 N N -0.194 118.418 118.700 -0.148 0.000 2.188 66 N HA -0.155 4.544 4.740 -0.069 0.000 0.184 66 N C 1.495 176.931 175.510 -0.123 0.000 1.018 66 N CA 0.989 53.970 53.050 -0.117 0.000 0.858 66 N CB -0.064 38.372 38.487 -0.086 0.000 0.989 66 N HN 0.408 nan 8.380 nan 0.000 0.426 67 N N 1.061 119.672 118.700 -0.148 0.000 2.084 67 N HA -0.101 4.597 4.740 -0.069 0.000 0.190 67 N C 1.952 177.386 175.510 -0.127 0.000 1.030 67 N CA 0.727 53.702 53.050 -0.126 0.000 0.849 67 N CB -0.736 37.681 38.487 -0.117 0.000 1.012 67 N HN 0.034 nan 8.380 nan 0.000 0.423 68 V N 1.112 120.902 119.914 -0.207 0.000 2.255 68 V HA -0.191 3.887 4.120 -0.069 0.000 0.247 68 V C 2.503 178.572 176.094 -0.041 0.000 1.051 68 V CA 1.286 63.536 62.300 -0.083 0.000 1.018 68 V CB -0.656 31.050 31.823 -0.196 0.000 0.641 68 V HN 0.063 nan 8.190 nan 0.000 0.445 69 V N -0.311 119.563 119.914 -0.066 0.000 2.287 69 V HA -0.289 3.790 4.120 -0.069 0.000 0.248 69 V C 2.567 178.637 176.094 -0.039 0.000 1.053 69 V CA 2.340 64.629 62.300 -0.018 0.000 1.027 69 V CB -0.661 31.146 31.823 -0.028 0.000 0.646 69 V HN 0.530 nan 8.190 nan 0.000 0.447 70 E N -0.176 119.979 120.200 -0.076 0.000 2.110 70 E HA -0.236 4.072 4.350 -0.069 0.000 0.193 70 E C 2.146 178.646 176.600 -0.167 0.000 0.988 70 E CA 1.413 57.756 56.400 -0.096 0.000 0.804 70 E CB -0.297 29.348 29.700 -0.092 0.000 0.745 70 E HN 0.597 nan 8.360 nan 0.000 0.458 71 Q N -0.318 119.344 119.800 -0.230 0.000 2.079 71 Q HA -0.061 4.237 4.340 -0.069 0.000 0.200 71 Q C 1.881 177.511 176.000 -0.617 0.000 0.974 71 Q CA 1.016 56.514 55.803 -0.507 0.000 0.840 71 Q CB -0.474 27.942 28.738 -0.537 0.000 0.898 71 Q HN 0.302 nan 8.270 nan 0.000 0.430 72 L N 0.602 121.665 121.223 -0.268 0.000 2.127 72 L HA -0.116 4.182 4.340 -0.069 0.000 0.211 72 L C 2.146 179.040 176.870 0.041 0.000 1.089 72 L CA 1.784 56.620 54.840 -0.005 0.000 0.757 72 L CB -0.647 41.469 42.059 0.095 0.000 0.899 72 L HN 0.212 nan 8.230 nan 0.000 0.434 73 K N -0.727 119.661 120.400 -0.021 0.000 2.026 73 K HA -0.170 4.109 4.320 -0.069 0.000 0.208 73 K C 1.757 178.379 176.600 0.036 0.000 1.048 73 K CA 1.537 57.837 56.287 0.021 0.000 0.929 73 K CB -0.005 32.489 32.500 -0.010 0.000 0.713 73 K HN 0.228 nan 8.250 nan 0.000 0.439 74 D N -0.471 119.886 120.400 -0.072 0.000 2.097 74 D HA -0.175 4.424 4.640 -0.069 0.000 0.195 74 D C 1.678 178.067 176.300 0.149 0.000 0.989 74 D CA 0.914 54.893 54.000 -0.035 0.000 0.827 74 D CB -0.182 40.494 40.800 -0.206 0.000 0.966 74 D HN 0.317 nan 8.370 nan 0.000 0.456 75 W N 0.995 122.311 121.300 0.027 0.000 2.358 75 W HA -0.011 4.606 4.660 -0.072 0.000 0.303 75 W C 2.313 178.872 176.519 0.067 0.000 1.208 75 W CA 0.268 57.620 57.345 0.011 0.000 1.274 75 W CB -1.164 28.254 29.460 -0.071 0.000 1.138 75 W HN 0.065 nan 8.180 nan 0.000 0.515 76 L N -1.140 120.269 121.223 0.310 0.000 2.083 76 L HA -0.267 4.032 4.340 -0.069 0.000 0.209 76 L C 2.436 179.491 176.870 0.308 0.000 1.083 76 L CA 1.555 56.538 54.840 0.238 0.000 0.752 76 L CB -1.307 40.775 42.059 0.038 0.000 0.899 76 L HN -0.101 nan 8.230 nan 0.000 0.433 77 Y N 1.275 121.672 120.300 0.162 0.000 2.207 77 Y HA -0.249 4.266 4.550 -0.059 0.000 0.287 77 Y C 2.154 178.139 175.900 0.142 0.000 1.156 77 Y CA 1.615 59.805 58.100 0.150 0.000 1.182 77 Y CB -0.034 38.481 38.460 0.091 0.000 0.979 77 Y HN 0.045 nan 8.280 nan 0.000 0.521 78 K N -1.126 119.377 120.400 0.170 0.000 2.374 78 K HA 0.169 4.447 4.320 -0.069 0.000 0.196 78 K C 0.243 176.872 176.600 0.048 0.000 1.023 78 K CA 0.574 56.904 56.287 0.072 0.000 1.103 78 K CB -0.017 32.586 32.500 0.171 0.000 0.848 78 K HN 0.246 nan 8.250 nan 0.000 0.528 79 c N 1.337 119.998 118.600 0.102 0.000 4.424 79 c HA -0.123 4.406 4.570 -0.069 0.000 0.304 79 c C 1.236 175.350 174.090 0.041 0.000 1.344 79 c CA 0.340 56.718 56.329 0.083 0.000 2.033 79 c CB -2.816 39.695 42.510 0.002 0.000 1.264 79 c HN 0.502 nan 8.230 nan 0.000 0.750 80 S N -1.614 114.111 115.700 0.042 0.000 2.502 80 S HA 0.207 4.636 4.470 -0.069 0.000 0.215 80 S C 0.605 175.086 174.600 -0.197 0.000 1.009 80 S CA 0.600 58.743 58.200 -0.095 0.000 0.908 80 S CB 0.679 63.788 63.200 -0.151 0.000 0.801 80 S HN 0.839 nan 8.310 nan 0.000 0.505 81 V N 2.288 122.150 119.914 -0.086 0.000 2.394 81 V HA 0.428 4.506 4.120 -0.069 0.000 0.282 81 V C 0.061 176.175 176.094 0.032 0.000 1.031 81 V CA -0.317 61.918 62.300 -0.108 0.000 0.881 81 V CB 1.711 33.506 31.823 -0.048 0.000 0.982 81 V HN 0.062 nan 8.190 nan 0.000 0.451 82 Q N 4.479 124.322 119.800 0.070 0.000 2.373 82 Q HA 0.381 4.680 4.340 -0.069 0.000 0.210 82 Q C -0.173 175.930 176.000 0.171 0.000 0.913 82 Q CA 1.106 57.002 55.803 0.156 0.000 0.911 82 Q CB 0.425 29.312 28.738 0.249 0.000 1.040 82 Q HN 0.791 nan 8.270 nan 0.000 0.521 83 K N -0.180 120.328 120.400 0.181 0.000 2.527 83 K HA 0.465 4.743 4.320 -0.069 0.000 0.260 83 K C -1.743 174.942 176.600 0.143 0.000 0.937 83 K CA -0.825 55.562 56.287 0.166 0.000 0.826 83 K CB 2.343 34.907 32.500 0.106 0.000 1.359 83 K HN -0.126 nan 8.250 nan 0.000 0.434 84 L N 2.931 124.255 121.223 0.169 0.000 2.381 84 L HA 0.577 4.876 4.340 -0.069 0.000 0.274 84 L C -1.588 175.467 176.870 0.308 0.000 0.988 84 L CA -0.725 54.176 54.840 0.101 0.000 0.824 84 L CB 1.733 43.587 42.059 -0.341 0.000 1.263 84 L HN 0.469 nan 8.230 nan 0.000 0.410 85 V N 5.423 125.508 119.914 0.285 0.000 2.588 85 V HA 0.490 4.569 4.120 -0.069 0.000 0.304 85 V C -0.247 176.058 176.094 0.352 0.000 1.042 85 V CA -0.745 61.749 62.300 0.323 0.000 0.877 85 V CB 2.323 34.274 31.823 0.213 0.000 0.996 85 V HN 0.496 nan 8.190 nan 0.000 0.425 86 V N 5.346 125.511 119.914 0.419 0.000 2.328 86 V HA 0.362 4.440 4.120 -0.069 0.000 0.278 86 V C -0.089 176.243 176.094 0.396 0.000 1.021 86 V CA -0.484 62.060 62.300 0.408 0.000 0.838 86 V CB 1.626 33.657 31.823 0.348 0.000 0.999 86 V HN 0.632 nan 8.190 nan 0.000 0.447 87 V N 7.056 127.182 119.914 0.353 0.000 2.383 87 V HA 0.460 4.538 4.120 -0.069 0.000 0.275 87 V C 0.030 176.302 176.094 0.298 0.000 1.036 87 V CA -0.300 62.168 62.300 0.279 0.000 0.889 87 V CB 1.439 33.376 31.823 0.191 0.000 0.985 87 V HN 0.646 nan 8.190 nan 0.000 0.459 88 I N 5.071 125.806 120.570 0.276 0.000 2.362 88 I HA 0.539 4.668 4.170 -0.069 0.000 0.289 88 I C 0.164 176.385 176.117 0.173 0.000 0.994 88 I CA 0.141 61.592 61.300 0.251 0.000 1.158 88 I CB 1.736 39.901 38.000 0.276 0.000 1.315 88 I HN 0.752 nan 8.210 nan 0.000 0.451 89 S N 4.458 120.238 115.700 0.133 0.000 2.667 89 S HA 0.406 4.835 4.470 -0.069 0.000 0.292 89 S C -0.587 174.050 174.600 0.061 0.000 1.126 89 S CA -1.040 57.214 58.200 0.089 0.000 0.881 89 S CB 1.744 64.986 63.200 0.069 0.000 1.132 89 S HN 0.598 nan 8.310 nan 0.000 0.492 90 N N 0.766 119.494 118.700 0.046 0.000 2.440 90 N HA 0.009 4.707 4.740 -0.069 0.000 0.265 90 N C 0.641 176.158 175.510 0.012 0.000 1.239 90 N CA -0.213 52.853 53.050 0.028 0.000 0.909 90 N CB 0.336 38.838 38.487 0.026 0.000 1.066 90 N HN 0.635 nan 8.380 nan 0.000 0.474 91 I N 3.237 123.806 120.570 -0.002 0.000 2.567 91 I HA -0.181 3.948 4.170 -0.069 0.000 0.257 91 I C 1.648 177.754 176.117 -0.018 0.000 1.184 91 I CA 1.253 62.541 61.300 -0.020 0.000 1.451 91 I CB -0.263 37.715 38.000 -0.038 0.000 1.089 91 I HN 0.616 nan 8.210 nan 0.000 0.441 92 E N -0.193 120.002 120.200 -0.010 0.000 2.075 92 E HA -0.032 4.277 4.350 -0.069 0.000 0.193 92 E C 2.241 178.839 176.600 -0.003 0.000 0.950 92 E CA 1.339 57.733 56.400 -0.008 0.000 0.859 92 E CB -0.628 29.069 29.700 -0.006 0.000 0.846 92 E HN 0.441 nan 8.360 nan 0.000 0.467 93 S N -0.217 115.485 115.700 0.004 0.000 2.348 93 S HA -0.049 4.380 4.470 -0.069 0.000 0.221 93 S C 1.757 176.363 174.600 0.009 0.000 1.033 93 S CA 1.917 60.122 58.200 0.008 0.000 1.010 93 S CB -0.327 62.881 63.200 0.013 0.000 0.891 93 S HN 0.439 nan 8.310 nan 0.000 0.442 94 G N 0.799 109.607 108.800 0.013 0.000 2.184 94 G HA2 -0.221 3.697 3.960 -0.069 0.000 0.206 94 G HA3 -0.221 3.697 3.960 -0.069 0.000 0.206 94 G C -0.173 174.743 174.900 0.027 0.000 0.995 94 G CA 0.147 45.256 45.100 0.015 0.000 0.651 94 G HN 0.840 nan 8.290 nan 0.000 0.511 95 E N 1.219 121.438 120.200 0.031 0.000 2.351 95 E HA 0.372 4.681 4.350 -0.069 0.000 0.266 95 E C 0.594 177.226 176.600 0.054 0.000 1.031 95 E CA -0.397 56.027 56.400 0.040 0.000 0.911 95 E CB 0.622 30.345 29.700 0.038 0.000 0.986 95 E HN 0.137 nan 8.360 nan 0.000 0.446 96 V N 6.912 126.864 119.914 0.063 0.000 2.521 96 V HA -0.037 4.042 4.120 -0.069 0.000 0.286 96 V C 1.114 177.261 176.094 0.089 0.000 1.034 96 V CA 0.421 62.770 62.300 0.082 0.000 1.045 96 V CB 0.857 32.732 31.823 0.087 0.000 0.974 96 V HN 0.788 nan 8.190 nan 0.000 0.480 97 L N 3.146 124.433 121.223 0.105 0.000 2.685 97 L HA 0.469 4.767 4.340 -0.069 0.000 0.235 97 L C 0.748 177.700 176.870 0.137 0.000 1.070 97 L CA 0.356 55.263 54.840 0.111 0.000 0.888 97 L CB 0.538 42.659 42.059 0.103 0.000 1.203 97 L HN 0.652 nan 8.230 nan 0.000 0.499 98 E N 0.290 120.584 120.200 0.156 0.000 2.352 98 E HA 0.417 4.726 4.350 -0.069 0.000 0.280 98 E C -1.200 175.510 176.600 0.184 0.000 0.930 98 E CA -0.661 55.839 56.400 0.167 0.000 0.765 98 E CB 2.541 32.383 29.700 0.236 0.000 1.219 98 E HN -0.073 nan 8.360 nan 0.000 0.434 99 R N 4.051 124.602 120.500 0.086 0.000 2.518 99 R HA 0.290 4.588 4.340 -0.069 0.000 0.296 99 R C -1.912 174.406 176.300 0.030 0.000 1.080 99 R CA -0.550 55.633 56.100 0.139 0.000 0.922 99 R CB 0.743 31.114 30.300 0.119 0.000 1.184 99 R HN 0.384 nan 8.270 nan 0.000 0.445 100 W N 3.676 125.037 121.300 0.102 0.000 2.332 100 W HA 0.326 4.943 4.660 -0.071 0.000 0.306 100 W C 0.184 176.680 176.519 -0.038 0.000 1.149 100 W CA -0.245 57.113 57.345 0.022 0.000 1.271 100 W CB 1.195 30.721 29.460 0.109 0.000 1.243 100 W HN 0.369 nan 8.180 nan 0.000 0.459 101 Q N 2.941 122.704 119.800 -0.061 0.000 2.312 101 Q HA 0.555 4.854 4.340 -0.069 0.000 0.263 101 Q C -1.649 174.186 176.000 -0.274 0.000 0.995 101 Q CA -0.713 55.062 55.803 -0.047 0.000 0.853 101 Q CB 1.083 29.830 28.738 0.015 0.000 1.300 101 Q HN 0.419 nan 8.270 nan 0.000 0.448 102 F N 2.608 122.725 119.950 0.278 0.000 2.496 102 F HA 0.334 4.818 4.527 -0.072 0.000 0.341 102 F C -0.356 175.587 175.800 0.238 0.000 1.134 102 F CA -0.820 57.385 58.000 0.342 0.000 0.968 102 F CB 1.619 40.979 39.000 0.601 0.000 1.205 102 F HN 0.370 nan 8.300 nan 0.000 0.436 103 D N 5.442 126.017 120.400 0.292 0.000 2.274 103 D HA 0.421 5.020 4.640 -0.069 0.000 0.239 103 D C -0.152 176.268 176.300 0.200 0.000 1.104 103 D CA 0.003 54.115 54.000 0.188 0.000 0.840 103 D CB 2.213 43.071 40.800 0.096 0.000 1.100 103 D HN 0.339 nan 8.370 nan 0.000 0.477 104 I N 1.335 122.021 120.570 0.194 0.000 2.412 104 I HA 0.245 4.374 4.170 -0.069 0.000 0.296 104 I C 0.353 176.538 176.117 0.115 0.000 0.987 104 I CA -0.612 60.796 61.300 0.180 0.000 1.180 104 I CB 1.795 39.944 38.000 0.248 0.000 1.340 104 I HN 0.155 nan 8.210 nan 0.000 0.455 105 E N 5.062 125.307 120.200 0.075 0.000 2.176 105 E HA 0.492 4.801 4.350 -0.069 0.000 0.267 105 E C -1.486 175.115 176.600 0.000 0.000 0.893 105 E CA -0.652 55.763 56.400 0.025 0.000 0.761 105 E CB 1.967 31.660 29.700 -0.012 0.000 1.133 105 E HN 0.801 nan 8.360 nan 0.000 0.409 106 c N 3.039 121.612 118.600 -0.046 0.000 2.707 106 c HA 0.566 5.095 4.570 -0.069 0.000 0.313 106 c C -0.578 173.395 174.090 -0.195 0.000 1.209 106 c CA -0.843 55.361 56.329 -0.208 0.000 1.635 106 c CB 1.480 43.901 42.510 -0.149 0.000 2.206 106 c HN 0.768 nan 8.230 nan 0.000 0.485 107 D N 2.367 122.610 120.400 -0.261 0.000 2.380 107 D HA 0.251 4.849 4.640 -0.069 0.000 0.230 107 D C 0.823 177.029 176.300 -0.156 0.000 1.154 107 D CA -0.006 53.891 54.000 -0.172 0.000 0.859 107 D CB 1.305 42.007 40.800 -0.163 0.000 1.045 107 D HN 0.620 nan 8.370 nan 0.000 0.495 108 K N 1.233 121.567 120.400 -0.110 0.000 2.160 108 K HA -0.129 4.150 4.320 -0.069 0.000 0.206 108 K C 1.850 178.397 176.600 -0.089 0.000 1.047 108 K CA 1.762 57.993 56.287 -0.092 0.000 0.930 108 K CB -0.138 32.325 32.500 -0.063 0.000 0.720 108 K HN 0.576 nan 8.250 nan 0.000 0.450 109 T N -2.986 111.520 114.554 -0.080 0.000 3.088 109 T HA 0.161 4.470 4.350 -0.069 0.000 0.259 109 T C 1.864 176.521 174.700 -0.071 0.000 1.122 109 T CA 0.562 62.623 62.100 -0.065 0.000 1.095 109 T CB -0.048 68.791 68.868 -0.049 0.000 0.930 109 T HN 0.092 nan 8.240 nan 0.000 0.508 110 A N 3.364 126.126 122.820 -0.096 0.000 1.986 110 A HA -0.187 4.092 4.320 -0.069 0.000 0.220 110 A C 2.346 179.884 177.584 -0.077 0.000 1.171 110 A CA 1.876 53.858 52.037 -0.092 0.000 0.640 110 A CB -0.750 18.174 19.000 -0.127 0.000 0.811 110 A HN 0.824 nan 8.150 nan 0.000 0.451 111 K N -0.900 119.440 120.400 -0.100 0.000 2.360 111 K HA -0.102 4.177 4.320 -0.069 0.000 0.201 111 K C -0.466 176.113 176.600 -0.035 0.000 1.046 111 K CA 1.412 57.648 56.287 -0.086 0.000 0.945 111 K CB -0.121 32.307 32.500 -0.121 0.000 0.750 111 K HN 0.297 nan 8.250 nan 0.000 0.464 112 D N 1.833 122.213 120.400 -0.032 0.000 2.755 112 D HA 0.146 4.745 4.640 -0.069 0.000 0.257 112 D C -0.870 175.424 176.300 -0.010 0.000 1.291 112 D CA -0.173 53.818 54.000 -0.015 0.000 0.836 112 D CB 0.371 41.161 40.800 -0.016 0.000 1.059 112 D HN 0.140 nan 8.370 nan 0.000 0.486 113 D N -0.225 120.171 120.400 -0.007 0.000 2.255 113 D HA 0.150 4.749 4.640 -0.069 0.000 0.249 113 D C 1.155 177.459 176.300 0.008 0.000 1.078 113 D CA -0.147 53.853 54.000 -0.001 0.000 0.896 113 D CB 1.694 42.493 40.800 -0.002 0.000 1.194 113 D HN -0.206 nan 8.370 nan 0.000 0.429 114 S N 0.055 115.761 115.700 0.009 0.000 2.496 114 S HA 0.301 4.730 4.470 -0.069 0.000 0.224 114 S C 0.508 175.118 174.600 0.016 0.000 0.996 114 S CA 0.196 58.404 58.200 0.013 0.000 0.927 114 S CB 0.248 63.455 63.200 0.012 0.000 0.774 114 S HN 0.624 nan 8.310 nan 0.000 0.524 115 A N 1.037 123.867 122.820 0.017 0.000 2.608 115 A HA 0.640 4.919 4.320 -0.069 0.000 0.292 115 A C -3.205 174.392 177.584 0.022 0.000 1.066 115 A CA -1.462 50.588 52.037 0.021 0.000 0.676 115 A CB 0.065 19.078 19.000 0.022 0.000 1.277 115 A HN 0.005 nan 8.150 nan 0.000 0.413 116 P HA 0.293 nan 4.420 nan 0.000 0.268 116 P C -0.522 176.794 177.300 0.027 0.000 1.205 116 P CA 0.062 63.176 63.100 0.025 0.000 0.771 116 P CB 0.379 32.095 31.700 0.027 0.000 0.858 117 R N 1.954 122.466 120.500 0.020 0.000 2.539 117 R HA 0.129 4.427 4.340 -0.069 0.000 0.275 117 R C 0.138 176.460 176.300 0.037 0.000 1.077 117 R CA -0.305 55.815 56.100 0.033 0.000 1.097 117 R CB 0.394 30.692 30.300 -0.004 0.000 1.018 117 R HN 0.499 nan 8.270 nan 0.000 0.483 118 E N 2.500 122.746 120.200 0.076 0.000 1.842 118 E HA 0.007 4.316 4.350 -0.069 0.000 0.278 118 E C -0.458 176.130 176.600 -0.020 0.000 1.171 118 E CA 0.366 56.789 56.400 0.038 0.000 1.127 118 E CB 0.177 29.919 29.700 0.069 0.000 1.100 118 E HN 0.163 nan 8.360 nan 0.000 0.456 119 K N 1.265 121.654 120.400 -0.018 0.000 2.513 119 K HA 0.193 4.472 4.320 -0.069 0.000 0.251 119 K C -0.727 175.849 176.600 -0.039 0.000 0.939 119 K CA -0.605 55.648 56.287 -0.056 0.000 0.793 119 K CB 1.443 33.868 32.500 -0.125 0.000 1.241 119 K HN 0.303 nan 8.250 nan 0.000 0.431 120 S N 2.633 118.306 115.700 -0.044 0.000 2.584 120 S HA 0.075 4.503 4.470 -0.069 0.000 0.273 120 S C 1.046 175.626 174.600 -0.033 0.000 1.311 120 S CA -0.550 57.634 58.200 -0.028 0.000 1.034 120 S CB 1.534 64.721 63.200 -0.021 0.000 0.939 120 S HN 0.628 nan 8.310 nan 0.000 0.513 121 Q N 1.602 121.395 119.800 -0.012 0.000 2.096 121 Q HA -0.203 4.096 4.340 -0.069 0.000 0.208 121 Q C 1.903 177.900 176.000 -0.006 0.000 0.993 121 Q CA 2.089 57.890 55.803 -0.003 0.000 0.862 121 Q CB -0.643 28.097 28.738 0.004 0.000 0.915 121 Q HN 0.885 nan 8.270 nan 0.000 0.416 122 K N 0.892 121.287 120.400 -0.009 0.000 2.057 122 K HA -0.070 4.209 4.320 -0.069 0.000 0.207 122 K C 1.884 178.479 176.600 -0.009 0.000 1.049 122 K CA 1.499 57.786 56.287 -0.001 0.000 0.931 122 K CB -0.581 31.921 32.500 0.004 0.000 0.714 122 K HN 0.145 nan 8.250 nan 0.000 0.440 123 A N 0.783 123.563 122.820 -0.067 0.000 1.908 123 A HA -0.109 4.170 4.320 -0.069 0.000 0.218 123 A C 2.260 179.821 177.584 -0.039 0.000 1.181 123 A CA 1.778 53.713 52.037 -0.170 0.000 0.627 123 A CB -0.663 18.059 19.000 -0.463 0.000 0.818 123 A HN 0.370 nan 8.150 nan 0.000 0.445 124 I N -0.773 119.774 120.570 -0.039 0.000 2.252 124 I HA -0.296 3.832 4.170 -0.069 0.000 0.245 124 I C 2.751 178.824 176.117 -0.072 0.000 1.102 124 I CA 1.477 62.768 61.300 -0.014 0.000 1.385 124 I CB -0.576 37.420 38.000 -0.007 0.000 1.064 124 I HN 0.443 nan 8.210 nan 0.000 0.414 125 Q N 0.634 120.413 119.800 -0.035 0.000 2.084 125 Q HA -0.220 4.078 4.340 -0.069 0.000 0.202 125 Q C 1.793 177.757 176.000 -0.061 0.000 0.978 125 Q CA 1.538 57.324 55.803 -0.028 0.000 0.844 125 Q CB -0.131 28.662 28.738 0.092 0.000 0.898 125 Q HN 0.474 nan 8.270 nan 0.000 0.426 126 D N 0.668 121.076 120.400 0.013 0.000 2.144 126 D HA -0.157 4.442 4.640 -0.069 0.000 0.199 126 D C 1.611 177.913 176.300 0.004 0.000 0.984 126 D CA 1.074 55.096 54.000 0.037 0.000 0.834 126 D CB -0.014 40.857 40.800 0.118 0.000 0.955 126 D HN 0.369 nan 8.370 nan 0.000 0.465 127 E N 0.355 120.564 120.200 0.015 0.000 2.047 127 E HA -0.089 4.220 4.350 -0.069 0.000 0.191 127 E C 2.442 178.951 176.600 -0.152 0.000 0.987 127 E CA 0.386 56.784 56.400 -0.003 0.000 0.799 127 E CB -0.000 29.759 29.700 0.099 0.000 0.752 127 E HN 0.296 nan 8.360 nan 0.000 0.449 128 I N 0.937 121.259 120.570 -0.413 0.000 2.208 128 I HA -0.290 3.838 4.170 -0.069 0.000 0.245 128 I C 2.754 178.627 176.117 -0.408 0.000 1.097 128 I CA 1.101 61.967 61.300 -0.724 0.000 1.363 128 I CB -0.291 36.972 38.000 -1.228 0.000 1.051 128 I HN 0.053 nan 8.210 nan 0.000 0.413 129 R N 0.349 120.686 120.500 -0.271 0.000 2.148 129 R HA -0.157 4.141 4.340 -0.069 0.000 0.227 129 R C 2.419 178.694 176.300 -0.043 0.000 1.103 129 R CA 1.506 57.538 56.100 -0.113 0.000 0.983 129 R CB -0.115 30.165 30.300 -0.034 0.000 0.874 129 R HN 0.159 nan 8.270 nan 0.000 0.451 130 S N -0.509 115.166 115.700 -0.040 0.000 2.383 130 S HA -0.063 4.366 4.470 -0.069 0.000 0.227 130 S C 1.762 176.389 174.600 0.045 0.000 1.026 130 S CA 1.208 59.412 58.200 0.007 0.000 0.981 130 S CB 0.005 63.209 63.200 0.007 0.000 0.818 130 S HN 0.237 nan 8.310 nan 0.000 0.472 131 V N 2.011 121.953 119.914 0.047 0.000 2.283 131 V HA -0.092 3.987 4.120 -0.069 0.000 0.243 131 V C 2.206 178.401 176.094 0.168 0.000 1.039 131 V CA 1.714 64.100 62.300 0.143 0.000 1.016 131 V CB -0.600 31.345 31.823 0.204 0.000 0.650 131 V HN 0.494 nan 8.190 nan 0.000 0.449 132 I N -0.335 120.307 120.570 0.120 0.000 2.264 132 I HA -0.273 3.856 4.170 -0.069 0.000 0.248 132 I C 2.749 178.923 176.117 0.095 0.000 1.111 132 I CA 1.590 62.957 61.300 0.112 0.000 1.382 132 I CB -0.442 37.595 38.000 0.061 0.000 1.060 132 I HN 0.247 nan 8.210 nan 0.000 0.418 133 R N 0.135 120.681 120.500 0.077 0.000 2.092 133 R HA -0.182 4.117 4.340 -0.069 0.000 0.231 133 R C 2.295 178.653 176.300 0.097 0.000 1.119 133 R CA 1.143 57.287 56.100 0.073 0.000 0.970 133 R CB -0.291 30.043 30.300 0.056 0.000 0.864 133 R HN 0.465 nan 8.270 nan 0.000 0.440 134 Q N 1.007 120.879 119.800 0.121 0.000 2.050 134 Q HA -0.140 4.158 4.340 -0.069 0.000 0.202 134 Q C 2.097 178.211 176.000 0.189 0.000 0.980 134 Q CA 1.324 57.218 55.803 0.151 0.000 0.840 134 Q CB -0.007 28.828 28.738 0.161 0.000 0.898 134 Q HN 0.327 nan 8.270 nan 0.000 0.424 135 I N 0.445 121.147 120.570 0.220 0.000 2.194 135 I HA -0.331 3.798 4.170 -0.069 0.000 0.246 135 I C 2.153 178.373 176.117 0.171 0.000 1.093 135 I CA 1.560 63.024 61.300 0.273 0.000 1.355 135 I CB -0.348 37.796 38.000 0.240 0.000 1.046 135 I HN 0.330 nan 8.210 nan 0.000 0.413 136 T N 0.722 115.341 114.554 0.108 0.000 2.674 136 T HA -0.160 4.149 4.350 -0.069 0.000 0.265 136 T C 1.989 176.719 174.700 0.050 0.000 1.039 136 T CA 1.438 63.575 62.100 0.062 0.000 1.150 136 T CB -0.406 68.494 68.868 0.055 0.000 0.864 136 T HN 0.493 nan 8.240 nan 0.000 0.427 137 A N 0.877 123.741 122.820 0.073 0.000 2.194 137 A HA -0.134 4.145 4.320 -0.069 0.000 0.220 137 A C 2.404 180.013 177.584 0.042 0.000 1.162 137 A CA 1.808 53.889 52.037 0.072 0.000 0.674 137 A CB -1.231 17.835 19.000 0.109 0.000 0.789 137 A HN 0.453 nan 8.150 nan 0.000 0.470 138 T N -0.543 114.012 114.554 0.002 0.000 2.929 138 T HA -0.094 4.215 4.350 -0.069 0.000 0.271 138 T C 1.800 176.206 174.700 -0.489 0.000 1.085 138 T CA 1.316 63.256 62.100 -0.266 0.000 1.125 138 T CB -0.492 68.354 68.868 -0.037 0.000 0.874 138 T HN 0.246 nan 8.240 nan 0.000 0.494 139 V N 1.477 121.265 119.914 -0.209 0.000 2.278 139 V HA -0.262 3.817 4.120 -0.069 0.000 0.251 139 V C 2.701 178.665 176.094 -0.216 0.000 1.062 139 V CA 2.464 64.653 62.300 -0.186 0.000 1.038 139 V CB -1.365 30.401 31.823 -0.095 0.000 0.646 139 V HN 0.533 nan 8.190 nan 0.000 0.447 140 T N 1.148 115.615 114.554 -0.145 0.000 2.684 140 T HA -0.207 4.102 4.350 -0.069 0.000 0.267 140 T C 1.542 176.215 174.700 -0.045 0.000 1.036 140 T CA 2.386 64.453 62.100 -0.054 0.000 1.148 140 T CB -0.409 68.490 68.868 0.053 0.000 0.863 140 T HN 0.761 nan 8.240 nan 0.000 0.436 141 F N 0.384 120.296 119.950 -0.063 0.000 2.619 141 F HA 0.459 4.944 4.527 -0.070 0.000 0.293 141 F C 0.588 176.248 175.800 -0.234 0.000 1.119 141 F CA -0.675 57.257 58.000 -0.114 0.000 1.445 141 F CB -0.691 38.257 39.000 -0.087 0.000 1.119 141 F HN -0.055 nan 8.300 nan 0.000 0.573 142 L N 2.658 123.433 121.223 -0.747 0.000 2.483 142 L HA 0.193 4.491 4.340 -0.069 0.000 0.276 142 L C -2.014 174.655 176.870 -0.336 0.000 1.213 142 L CA -1.701 52.780 54.840 -0.599 0.000 0.843 142 L CB -0.064 41.703 42.059 -0.487 0.000 1.107 142 L HN -0.096 nan 8.230 nan 0.000 0.487 143 P HA 0.109 nan 4.420 nan 0.000 0.271 143 P C -0.605 176.647 177.300 -0.081 0.000 1.216 143 P CA -0.274 62.745 63.100 -0.136 0.000 0.771 143 P CB 0.422 32.080 31.700 -0.070 0.000 0.864 144 L N 3.146 124.337 121.223 -0.053 0.000 2.490 144 L HA 0.062 4.361 4.340 -0.069 0.000 0.274 144 L C 0.633 177.498 176.870 -0.009 0.000 1.201 144 L CA 0.046 54.865 54.840 -0.034 0.000 0.869 144 L CB -0.299 41.744 42.059 -0.028 0.000 1.123 144 L HN 0.270 nan 8.230 nan 0.000 0.484 145 L N 4.448 125.671 121.223 -0.001 0.000 2.449 145 L HA 0.070 4.369 4.340 -0.069 0.000 0.255 145 L C 1.616 178.492 176.870 0.010 0.000 1.167 145 L CA -0.360 54.492 54.840 0.019 0.000 1.090 145 L CB 0.181 42.262 42.059 0.036 0.000 1.385 145 L HN 0.689 nan 8.230 nan 0.000 0.411 146 E N 1.499 121.704 120.200 0.008 0.000 2.085 146 E HA -0.148 4.161 4.350 -0.069 0.000 0.194 146 E C 0.976 177.579 176.600 0.005 0.000 0.994 146 E CA 1.212 57.615 56.400 0.004 0.000 0.801 146 E CB -0.633 29.070 29.700 0.006 0.000 0.743 146 E HN 0.360 nan 8.360 nan 0.000 0.453 147 V N -0.596 119.324 119.914 0.010 0.000 3.336 147 V HA 0.370 4.448 4.120 -0.069 0.000 0.304 147 V C 0.317 176.414 176.094 0.004 0.000 1.073 147 V CA -0.728 61.576 62.300 0.008 0.000 1.074 147 V CB 1.286 33.116 31.823 0.012 0.000 1.161 147 V HN 0.084 nan 8.190 nan 0.000 0.460 148 S N 0.964 116.662 115.700 -0.004 0.000 2.499 148 S HA 0.493 4.922 4.470 -0.069 0.000 0.275 148 S C -0.153 174.439 174.600 -0.013 0.000 1.257 148 S CA -0.429 57.761 58.200 -0.017 0.000 1.050 148 S CB 0.002 63.185 63.200 -0.029 0.000 0.937 148 S HN 0.956 nan 8.310 nan 0.000 0.490 149 C N 2.430 121.722 119.300 -0.012 0.000 2.630 149 C HA 0.937 5.355 4.460 -0.069 0.000 0.346 149 C C 0.681 175.661 174.990 -0.016 0.000 1.245 149 C CA -0.899 58.125 59.018 0.010 0.000 1.804 149 C CB 1.292 29.067 27.740 0.057 0.000 2.279 149 C HN 0.925 nan 8.230 nan 0.000 0.498 150 S N -0.015 115.700 115.700 0.026 0.000 2.740 150 S HA 0.946 5.375 4.470 -0.069 0.000 0.300 150 S C -1.022 173.682 174.600 0.174 0.000 1.147 150 S CA -0.548 57.663 58.200 0.018 0.000 0.871 150 S CB 1.654 64.817 63.200 -0.062 0.000 1.173 150 S HN 1.204 nan 8.310 nan 0.000 0.510 151 F N -0.666 119.310 119.950 0.044 0.000 2.643 151 F HA 0.889 5.375 4.527 -0.069 0.000 0.314 151 F C -1.565 174.279 175.800 0.074 0.000 1.096 151 F CA -0.704 57.353 58.000 0.095 0.000 0.953 151 F CB 1.512 40.606 39.000 0.157 0.000 1.345 151 F HN 0.640 nan 8.300 nan 0.000 0.468 152 D N 1.478 122.017 120.400 0.231 0.000 2.756 152 D HA 0.448 5.046 4.640 -0.069 0.000 0.226 152 D C -1.671 174.834 176.300 0.342 0.000 1.186 152 D CA -0.334 53.711 54.000 0.075 0.000 0.845 152 D CB 2.765 43.589 40.800 0.039 0.000 1.610 152 D HN 0.747 nan 8.370 nan 0.000 0.465 153 L N 3.194 124.590 121.223 0.288 0.000 2.265 153 L HA 0.446 4.745 4.340 -0.069 0.000 0.289 153 L C -0.375 176.683 176.870 0.314 0.000 1.033 153 L CA -0.626 54.426 54.840 0.353 0.000 0.814 153 L CB 0.977 43.271 42.059 0.391 0.000 1.203 153 L HN 0.225 nan 8.230 nan 0.000 0.423 154 L N 4.436 125.843 121.223 0.307 0.000 2.325 154 L HA 0.567 4.866 4.340 -0.069 0.000 0.278 154 L C -0.424 176.628 176.870 0.304 0.000 1.023 154 L CA -0.730 54.286 54.840 0.294 0.000 0.811 154 L CB 2.343 44.514 42.059 0.187 0.000 1.249 154 L HN 0.387 nan 8.230 nan 0.000 0.431 155 I N 2.211 122.959 120.570 0.297 0.000 2.603 155 I HA 0.376 4.504 4.170 -0.069 0.000 0.300 155 I C -1.066 175.091 176.117 0.066 0.000 1.017 155 I CA -0.671 60.694 61.300 0.109 0.000 1.098 155 I CB 2.004 39.917 38.000 -0.145 0.000 1.279 155 I HN 0.461 nan 8.210 nan 0.000 0.437 156 Y N 4.625 124.855 120.300 -0.117 0.000 2.331 156 Y HA 0.500 5.007 4.550 -0.072 0.000 0.326 156 Y C -0.050 175.744 175.900 -0.176 0.000 1.020 156 Y CA -0.237 57.795 58.100 -0.113 0.000 1.136 156 Y CB 1.451 39.886 38.460 -0.042 0.000 1.157 156 Y HN 0.728 nan 8.280 nan 0.000 0.444 157 T N 1.742 115.899 114.554 -0.662 0.000 2.604 157 T HA 0.436 4.745 4.350 -0.069 0.000 0.267 157 T C -1.298 173.073 174.700 -0.548 0.000 0.923 157 T CA -0.801 60.978 62.100 -0.535 0.000 1.077 157 T CB 1.300 69.818 68.868 -0.583 0.000 1.392 157 T HN 0.414 nan 8.240 nan 0.000 0.531 158 D N 1.515 121.701 120.400 -0.356 0.000 2.280 158 D HA 0.240 4.839 4.640 -0.069 0.000 0.243 158 D C 0.906 177.072 176.300 -0.224 0.000 1.129 158 D CA -0.408 53.444 54.000 -0.247 0.000 0.848 158 D CB 1.625 42.332 40.800 -0.154 0.000 1.107 158 D HN 0.694 nan 8.370 nan 0.000 0.471 159 K N 0.513 120.799 120.400 -0.189 0.000 2.678 159 K HA -0.191 4.088 4.320 -0.069 0.000 0.195 159 K C -0.083 176.453 176.600 -0.107 0.000 1.034 159 K CA 0.889 57.089 56.287 -0.145 0.000 0.946 159 K CB 0.073 32.510 32.500 -0.105 0.000 0.785 159 K HN 0.093 nan 8.250 nan 0.000 0.492 160 D N 0.603 120.937 120.400 -0.110 0.000 2.891 160 D HA 0.194 4.793 4.640 -0.069 0.000 0.332 160 D C -1.684 174.568 176.300 -0.079 0.000 1.369 160 D CA -0.433 53.521 54.000 -0.076 0.000 0.827 160 D CB 0.403 41.171 40.800 -0.053 0.000 1.141 160 D HN 0.088 nan 8.370 nan 0.000 0.464 161 L N 0.676 121.830 121.223 -0.115 0.000 2.307 161 L HA 0.504 4.803 4.340 -0.069 0.000 0.284 161 L C -0.814 176.021 176.870 -0.059 0.000 1.023 161 L CA -0.797 53.974 54.840 -0.116 0.000 0.810 161 L CB 1.848 43.748 42.059 -0.265 0.000 1.231 161 L HN -0.192 nan 8.230 nan 0.000 0.423 162 V N 6.252 126.171 119.914 0.008 0.000 2.339 162 V HA 0.239 4.317 4.120 -0.069 0.000 0.261 162 V C -0.065 176.088 176.094 0.099 0.000 1.058 162 V CA -0.409 61.916 62.300 0.043 0.000 0.897 162 V CB 1.115 32.969 31.823 0.051 0.000 1.052 162 V HN 0.592 nan 8.190 nan 0.000 0.480 163 V N 5.000 124.968 119.914 0.091 0.000 2.509 163 V HA 0.621 4.700 4.120 -0.069 0.000 0.284 163 V C -1.872 174.350 176.094 0.214 0.000 1.047 163 V CA -2.090 60.314 62.300 0.174 0.000 0.952 163 V CB 0.625 32.518 31.823 0.118 0.000 0.988 163 V HN 0.644 nan 8.190 nan 0.000 0.469 164 P HA 0.102 nan 4.420 nan 0.000 0.271 164 P C 0.856 178.317 177.300 0.268 0.000 1.233 164 P CA -0.013 63.243 63.100 0.260 0.000 0.795 164 P CB 0.522 32.411 31.700 0.316 0.000 0.936 165 E N 0.648 120.951 120.200 0.172 0.000 2.077 165 E HA -0.229 4.079 4.350 -0.069 0.000 0.193 165 E C 1.719 178.393 176.600 0.123 0.000 0.989 165 E CA 1.284 57.760 56.400 0.127 0.000 0.800 165 E CB -0.164 29.581 29.700 0.076 0.000 0.746 165 E HN 0.509 nan 8.360 nan 0.000 0.452 166 K N 0.164 120.626 120.400 0.103 0.000 2.160 166 K HA -0.175 4.104 4.320 -0.069 0.000 0.206 166 K C 0.170 176.721 176.600 -0.083 0.000 1.047 166 K CA 0.894 57.170 56.287 -0.017 0.000 0.930 166 K CB -0.411 32.039 32.500 -0.082 0.000 0.720 166 K HN 0.059 nan 8.250 nan 0.000 0.450 167 W N 3.395 124.751 121.300 0.094 0.000 2.322 167 W HA 0.157 4.778 4.660 -0.066 0.000 0.307 167 W C -0.088 176.476 176.519 0.075 0.000 1.220 167 W CA -0.733 56.679 57.345 0.112 0.000 1.210 167 W CB 0.640 30.209 29.460 0.181 0.000 1.223 167 W HN 0.097 nan 8.180 nan 0.000 0.511 168 E N 1.600 121.932 120.200 0.219 0.000 2.244 168 E HA 0.399 4.707 4.350 -0.069 0.000 0.266 168 E C -0.681 176.002 176.600 0.138 0.000 0.914 168 E CA -1.076 55.409 56.400 0.141 0.000 0.794 168 E CB 1.554 31.295 29.700 0.068 0.000 1.210 168 E HN 0.388 nan 8.360 nan 0.000 0.414 169 E N 0.806 121.061 120.200 0.092 0.000 2.415 169 E HA 0.161 4.469 4.350 -0.069 0.000 0.262 169 E C -0.413 176.222 176.600 0.059 0.000 1.038 169 E CA 0.309 56.749 56.400 0.066 0.000 0.921 169 E CB 1.100 30.824 29.700 0.039 0.000 0.950 169 E HN 0.442 nan 8.360 nan 0.000 0.438 170 S N 0.495 116.227 115.700 0.054 0.000 2.757 170 S HA 0.707 5.136 4.470 -0.069 0.000 0.285 170 S C -0.737 173.880 174.600 0.028 0.000 1.196 170 S CA -0.170 58.056 58.200 0.043 0.000 0.856 170 S CB 1.481 64.719 63.200 0.062 0.000 1.212 170 S HN 0.541 nan 8.310 nan 0.000 0.516 171 G N 0.449 109.252 108.800 0.006 0.000 2.735 171 G HA2 0.617 4.536 3.960 -0.069 0.000 0.301 171 G HA3 0.617 4.536 3.960 -0.069 0.000 0.301 171 G C -2.054 172.788 174.900 -0.096 0.000 1.279 171 G CA -1.161 43.922 45.100 -0.029 0.000 1.019 171 G HN 0.526 nan 8.290 nan 0.000 0.497 172 P HA -0.066 nan 4.420 nan 0.000 0.223 172 P C 0.049 177.042 177.300 -0.511 0.000 1.151 172 P CA 0.647 63.444 63.100 -0.506 0.000 0.787 172 P CB 0.297 31.340 31.700 -1.096 0.000 0.788 173 Q N -1.326 118.260 119.800 -0.356 0.000 2.463 173 Q HA -0.161 4.138 4.340 -0.069 0.000 0.299 173 Q C -0.526 175.392 176.000 -0.136 0.000 1.353 173 Q CA -0.050 55.649 55.803 -0.173 0.000 0.828 173 Q CB -2.467 26.234 28.738 -0.062 0.000 1.157 173 Q HN 0.346 nan 8.270 nan 0.000 0.436 174 F N 0.075 120.043 119.950 0.030 0.000 2.535 174 F HA 0.120 4.605 4.527 -0.071 0.000 0.332 174 F C 1.508 177.316 175.800 0.014 0.000 1.208 174 F CA -0.438 57.569 58.000 0.013 0.000 1.330 174 F CB 0.474 39.472 39.000 -0.004 0.000 1.167 174 F HN 0.099 nan 8.300 nan 0.000 0.597 175 I N 1.628 122.338 120.570 0.233 0.000 2.371 175 I HA -0.015 4.114 4.170 -0.069 0.000 0.290 175 I C 1.425 177.600 176.117 0.096 0.000 1.028 175 I CA -0.150 61.222 61.300 0.120 0.000 1.345 175 I CB 1.495 39.538 38.000 0.071 0.000 1.407 175 I HN 0.793 nan 8.210 nan 0.000 0.501 176 T N 1.865 116.465 114.554 0.076 0.000 2.778 176 T HA -0.212 4.097 4.350 -0.069 0.000 0.269 176 T C 0.857 175.565 174.700 0.014 0.000 1.050 176 T CA 1.168 63.299 62.100 0.051 0.000 1.137 176 T CB -0.135 68.759 68.868 0.043 0.000 0.860 176 T HN 0.637 nan 8.240 nan 0.000 0.468 177 N N 0.709 119.412 118.700 0.005 0.000 2.571 177 N HA 0.298 4.996 4.740 -0.069 0.000 0.286 177 N C -1.359 174.125 175.510 -0.043 0.000 1.138 177 N CA -0.077 52.960 53.050 -0.022 0.000 0.859 177 N CB 2.105 40.586 38.487 -0.009 0.000 1.414 177 N HN 0.568 nan 8.380 nan 0.000 0.529 178 S N 1.872 117.517 115.700 -0.092 0.000 2.806 178 S HA 0.651 5.080 4.470 -0.069 0.000 0.306 178 S C -0.916 173.534 174.600 -0.251 0.000 1.167 178 S CA -0.666 57.434 58.200 -0.167 0.000 0.847 178 S CB 2.791 65.883 63.200 -0.179 0.000 1.216 178 S HN 0.328 nan 8.310 nan 0.000 0.532 179 E N 0.384 120.301 120.200 -0.471 0.000 2.359 179 E HA 0.591 4.900 4.350 -0.069 0.000 0.266 179 E C -1.178 175.027 176.600 -0.657 0.000 0.920 179 E CA -0.538 55.536 56.400 -0.542 0.000 0.788 179 E CB 2.210 31.520 29.700 -0.650 0.000 1.279 179 E HN 0.832 nan 8.360 nan 0.000 0.438 180 E N -1.066 118.894 120.200 -0.398 0.000 2.392 180 E HA 0.593 4.901 4.350 -0.069 0.000 0.279 180 E C -1.359 175.174 176.600 -0.111 0.000 0.964 180 E CA -0.874 55.367 56.400 -0.264 0.000 0.777 180 E CB 1.657 31.234 29.700 -0.204 0.000 1.249 180 E HN 0.066 nan 8.360 nan 0.000 0.449 181 V N 1.499 121.397 119.914 -0.028 0.000 2.531 181 V HA 0.419 4.497 4.120 -0.069 0.000 0.301 181 V C -0.235 175.852 176.094 -0.013 0.000 1.034 181 V CA -0.786 61.516 62.300 0.003 0.000 0.865 181 V CB 1.673 33.553 31.823 0.095 0.000 0.995 181 V HN 0.660 nan 8.190 nan 0.000 0.424 182 R N 4.315 124.803 120.500 -0.020 0.000 2.340 182 R HA 0.615 4.913 4.340 -0.069 0.000 0.300 182 R C -0.946 175.371 176.300 0.028 0.000 1.069 182 R CA -0.237 55.857 56.100 -0.010 0.000 0.984 182 R CB 0.571 30.861 30.300 -0.018 0.000 1.003 182 R HN 0.664 nan 8.270 nan 0.000 0.459 183 L N 2.971 124.226 121.223 0.052 0.000 2.421 183 L HA 0.558 4.857 4.340 -0.069 0.000 0.267 183 L C 0.757 177.687 176.870 0.100 0.000 1.036 183 L CA -1.246 53.656 54.840 0.103 0.000 0.829 183 L CB 0.759 42.917 42.059 0.164 0.000 1.437 183 L HN 0.571 nan 8.230 nan 0.000 0.488 184 R N -0.238 120.336 120.500 0.124 0.000 2.774 184 R HA 0.282 4.581 4.340 -0.069 0.000 0.269 184 R C -0.260 176.116 176.300 0.126 0.000 1.068 184 R CA -0.122 56.043 56.100 0.108 0.000 1.180 184 R CB 0.758 31.121 30.300 0.105 0.000 1.077 184 R HN 0.792 nan 8.270 nan 0.000 0.513 185 S N 0.427 116.182 115.700 0.091 0.000 2.751 185 S HA 0.778 5.207 4.470 -0.069 0.000 0.310 185 S C -0.785 173.877 174.600 0.103 0.000 1.128 185 S CA -0.930 57.303 58.200 0.056 0.000 0.931 185 S CB 1.466 64.660 63.200 -0.009 0.000 1.177 185 S HN 0.547 nan 8.310 nan 0.000 0.530 186 F N -1.756 118.131 119.950 -0.106 0.000 2.631 186 F HA 0.844 5.333 4.527 -0.063 0.000 0.308 186 F C -0.842 174.892 175.800 -0.110 0.000 1.097 186 F CA -0.608 57.311 58.000 -0.134 0.000 0.952 186 F CB 1.582 40.429 39.000 -0.255 0.000 1.307 186 F HN 0.759 nan 8.300 nan 0.000 0.450 187 T N 0.190 114.792 114.554 0.080 0.000 2.933 187 T HA 0.428 4.736 4.350 -0.069 0.000 0.305 187 T C 0.153 174.879 174.700 0.043 0.000 1.092 187 T CA 0.109 62.187 62.100 -0.038 0.000 1.008 187 T CB 1.464 70.294 68.868 -0.064 0.000 1.102 187 T HN 1.080 nan 8.240 nan 0.000 0.469 188 T N 0.089 114.657 114.554 0.023 0.000 3.163 188 T HA 0.191 4.500 4.350 -0.069 0.000 0.252 188 T C 1.375 176.011 174.700 -0.106 0.000 1.056 188 T CA 0.905 63.012 62.100 0.012 0.000 0.947 188 T CB -0.606 68.316 68.868 0.091 0.000 1.016 188 T HN 1.520 nan 8.240 nan 0.000 0.554 189 T N -0.741 113.708 114.554 -0.176 0.000 6.974 189 T HA -0.252 4.057 4.350 -0.069 0.000 0.287 189 T C 0.778 175.363 174.700 -0.192 0.000 2.146 189 T CA 1.319 63.247 62.100 -0.287 0.000 3.451 189 T CB -2.434 66.108 68.868 -0.543 0.000 1.630 189 T HN 0.584 nan 8.240 nan 0.000 1.173 190 I N -0.709 119.781 120.570 -0.133 0.000 3.673 190 I HA 0.335 4.464 4.170 -0.069 0.000 0.281 190 I C 0.920 176.853 176.117 -0.307 0.000 1.182 190 I CA -0.247 60.941 61.300 -0.186 0.000 1.391 190 I CB 0.401 38.334 38.000 -0.112 0.000 1.383 190 I HN 0.303 nan 8.210 nan 0.000 0.456 191 H N 0.864 119.895 119.070 -0.065 0.000 2.492 191 H HA 0.448 4.975 4.556 -0.049 0.000 0.345 191 H C -0.678 174.560 175.328 -0.149 0.000 1.136 191 H CA -0.550 55.455 56.048 -0.071 0.000 1.202 191 H CB 1.707 31.453 29.762 -0.027 0.000 1.524 191 H HN -0.158 nan 8.280 nan 0.000 0.506 192 K N 2.621 122.988 120.400 -0.055 0.000 2.426 192 K HA 0.486 4.764 4.320 -0.069 0.000 0.254 192 K C -1.622 174.839 176.600 -0.231 0.000 0.936 192 K CA -0.694 55.481 56.287 -0.187 0.000 0.801 192 K CB 1.370 33.799 32.500 -0.117 0.000 1.139 192 K HN 0.363 nan 8.250 nan 0.000 0.424 193 V N 4.326 123.926 119.914 -0.523 0.000 2.409 193 V HA 0.351 4.429 4.120 -0.069 0.000 0.291 193 V C -0.456 175.534 176.094 -0.174 0.000 1.020 193 V CA -1.007 61.068 62.300 -0.375 0.000 0.848 193 V CB 1.498 32.852 31.823 -0.782 0.000 0.990 193 V HN 0.753 nan 8.190 nan 0.000 0.430 194 N N 2.692 121.422 118.700 0.051 0.000 2.392 194 N HA 0.516 5.214 4.740 -0.069 0.000 0.283 194 N C -0.735 174.879 175.510 0.173 0.000 1.003 194 N CA -0.319 52.782 53.050 0.085 0.000 0.892 194 N CB 2.232 40.748 38.487 0.048 0.000 1.193 194 N HN 0.624 nan 8.380 nan 0.000 0.487 195 S N 1.766 117.561 115.700 0.158 0.000 2.578 195 S HA 0.790 5.219 4.470 -0.069 0.000 0.301 195 S C -0.033 174.549 174.600 -0.030 0.000 1.091 195 S CA -0.787 57.431 58.200 0.031 0.000 1.032 195 S CB 1.631 65.006 63.200 0.292 0.000 1.064 195 S HN 0.699 nan 8.310 nan 0.000 0.508 196 M N 0.642 120.150 119.600 -0.153 0.000 2.523 196 M HA 0.733 5.172 4.480 -0.069 0.000 0.287 196 M C -2.139 174.013 176.300 -0.247 0.000 1.160 196 M CA -0.818 54.408 55.300 -0.123 0.000 0.902 196 M CB 1.560 34.105 32.600 -0.092 0.000 1.752 196 M HN 0.427 nan 8.290 nan 0.000 0.504 197 V N 2.128 121.849 119.914 -0.323 0.000 2.656 197 V HA 1.031 5.110 4.120 -0.069 0.000 0.307 197 V C -1.223 174.683 176.094 -0.313 0.000 1.051 197 V CA 0.085 62.022 62.300 -0.604 0.000 0.893 197 V CB 1.784 32.840 31.823 -1.278 0.000 0.999 197 V HN 1.348 nan 8.190 nan 0.000 0.426 198 A N 6.009 128.659 122.820 -0.284 0.000 2.355 198 A HA 0.952 5.231 4.320 -0.069 0.000 0.317 198 A C -1.371 176.160 177.584 -0.088 0.000 1.094 198 A CA -0.534 51.379 52.037 -0.207 0.000 0.764 198 A CB 1.397 20.304 19.000 -0.155 0.000 1.230 198 A HN 1.469 nan 8.150 nan 0.000 0.448 199 Y N 0.036 120.291 120.300 -0.074 0.000 2.545 199 Y HA 0.693 5.202 4.550 -0.069 0.000 0.348 199 Y C -0.104 175.795 175.900 -0.002 0.000 1.002 199 Y CA -1.353 56.728 58.100 -0.030 0.000 1.039 199 Y CB 1.301 39.749 38.460 -0.021 0.000 1.271 199 Y HN 0.688 nan 8.280 nan 0.000 0.467 200 K N 3.082 123.581 120.400 0.165 0.000 2.401 200 K HA 0.297 4.575 4.320 -0.069 0.000 0.278 200 K C -0.687 176.009 176.600 0.159 0.000 1.018 200 K CA -0.259 56.087 56.287 0.099 0.000 0.981 200 K CB 0.369 32.926 32.500 0.095 0.000 0.933 200 K HN 0.858 nan 8.250 nan 0.000 0.477 201 I N 6.810 127.428 120.570 0.080 0.000 2.517 201 I HA 0.045 4.173 4.170 -0.069 0.000 0.285 201 I C -1.809 174.370 176.117 0.103 0.000 1.106 201 I CA -1.999 59.367 61.300 0.109 0.000 1.402 201 I CB 0.451 38.475 38.000 0.040 0.000 1.399 201 I HN 0.515 nan 8.210 nan 0.000 0.535 202 P HA -0.056 nan 4.420 nan 0.000 0.259 202 P C -0.614 176.718 177.300 0.053 0.000 1.163 202 P CA 0.133 63.279 63.100 0.078 0.000 0.760 202 P CB 0.181 31.923 31.700 0.071 0.000 0.762 203 V N 0.155 120.094 119.914 0.043 0.000 2.667 203 V HA 0.502 4.581 4.120 -0.069 0.000 0.308 203 V C 0.899 177.008 176.094 0.025 0.000 1.048 203 V CA -0.745 61.574 62.300 0.031 0.000 0.928 203 V CB 1.702 33.542 31.823 0.028 0.000 1.004 203 V HN 0.630 nan 8.190 nan 0.000 0.444 204 N N 1.309 120.021 118.700 0.020 0.000 1.922 204 N HA -0.284 4.414 4.740 -0.069 0.000 0.219 204 N C 0.346 175.866 175.510 0.016 0.000 0.931 204 N CA 2.996 56.056 53.050 0.017 0.000 3.603 204 N CB -1.269 37.227 38.487 0.015 0.000 0.737 204 N HN 1.656 nan 8.380 nan 0.000 0.353 205 D N 0.000 120.411 120.400 0.019 0.000 6.856 205 D HA 0.000 4.599 4.640 -0.069 0.000 0.175 205 D CA 0.000 nan 54.000 nan 0.000 0.868 205 D CB 0.000 nan 40.800 nan 0.000 0.688 205 D HN 0.000 nan 8.370 nan 0.000 0.683