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 2x1j_1_A DATA FIRST_RESID -19 DATA SEQUENCE SYYHHHHHHL XXXXXXXXXX XSDFYDPRER DPSVSRRPQN RQSDEWIREL DATA SEQUENCE LLRGTIARVA TLWQGEDGAA FPFITPLAYA YRPEQGDLVY ATNVVGRLRA DATA SEQUENCE NAGQGHPATL EVSEIGQFLP SNSPLELSVQ YRSVMVFGTA RVLAGEDARA DATA SEQUENCE ALTTLSERVF PGLKVGETTR PISEDDLKRT SVYSLSIDRW SGKENWAEQA DATA SEQUENCE IQEEDWPALG PEWLG 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 -19 S HA 0.000 nan 4.470 nan 0.000 0.327 -19 S C 0.000 174.769 174.600 0.282 0.000 1.055 -19 S CA 0.000 58.319 58.200 0.197 0.000 1.107 -19 S CB 0.000 63.321 63.200 0.201 0.000 0.593 -18 Y N 2.456 122.869 120.300 0.188 0.000 2.114 -18 Y HA -0.197 4.366 4.550 0.022 0.000 0.282 -18 Y C 1.997 178.085 175.900 0.314 0.000 1.165 -18 Y CA 2.393 60.624 58.100 0.218 0.000 1.148 -18 Y CB -0.606 37.932 38.460 0.131 0.000 0.972 -18 Y HN 0.883 nan 8.280 nan 0.000 0.504 -17 Y N 0.104 120.542 120.300 0.229 0.000 2.053 -17 Y HA -0.392 4.172 4.550 0.022 0.000 0.277 -17 Y C 2.844 178.819 175.900 0.125 0.000 1.159 -17 Y CA 2.549 60.747 58.100 0.165 0.000 1.125 -17 Y CB -1.063 37.522 38.460 0.209 0.000 0.969 -17 Y HN 0.447 nan 8.280 nan 0.000 0.492 -16 H N -1.570 117.648 119.070 0.248 0.000 2.321 -16 H HA -0.211 4.359 4.556 0.022 0.000 0.300 -16 H C 2.293 177.693 175.328 0.119 0.000 1.087 -16 H CA 2.311 58.461 56.048 0.171 0.000 1.319 -16 H CB -0.565 29.296 29.762 0.164 0.000 1.379 -16 H HN 0.599 nan 8.280 nan 0.000 0.501 -15 H N -1.135 117.986 119.070 0.085 0.000 2.290 -15 H HA -0.205 4.364 4.556 0.022 0.000 0.298 -15 H C 2.391 177.707 175.328 -0.019 0.000 1.087 -15 H CA 2.378 58.455 56.048 0.049 0.000 1.291 -15 H CB -0.628 29.163 29.762 0.048 0.000 1.369 -15 H HN 0.545 nan 8.280 nan 0.000 0.492 -14 H N -0.646 118.155 119.070 -0.448 0.000 2.352 -14 H HA -0.171 4.398 4.556 0.022 0.000 0.299 -14 H C 2.481 177.597 175.328 -0.354 0.000 1.097 -14 H CA 2.077 57.807 56.048 -0.530 0.000 1.311 -14 H CB -0.537 28.750 29.762 -0.791 0.000 1.377 -14 H HN 0.527 nan 8.280 nan 0.000 0.504 -13 H N -0.543 118.262 119.070 -0.442 0.000 2.352 -13 H HA -0.182 4.388 4.556 0.022 0.000 0.299 -13 H C 2.284 177.407 175.328 -0.343 0.000 1.097 -13 H CA 1.906 57.708 56.048 -0.411 0.000 1.311 -13 H CB -0.290 29.259 29.762 -0.355 0.000 1.377 -13 H HN 0.604 nan 8.280 nan 0.000 0.504 -12 H N -0.276 118.619 119.070 -0.291 0.000 2.357 -12 H HA -0.105 4.464 4.556 0.022 0.000 0.301 -12 H C 2.009 177.139 175.328 -0.329 0.000 1.082 -12 H CA 1.183 57.059 56.048 -0.286 0.000 1.342 -12 H CB -0.077 29.512 29.762 -0.289 0.000 1.389 -12 H HN 0.494 nan 8.280 nan 0.000 0.511 -11 H N 0.334 119.155 119.070 -0.415 0.000 2.389 -11 H HA -0.018 4.551 4.556 0.022 0.000 0.299 -11 H C 1.249 176.314 175.328 -0.439 0.000 1.081 -11 H CA 0.603 56.401 56.048 -0.418 0.000 1.345 -11 H CB 0.271 29.795 29.762 -0.397 0.000 1.393 -11 H HN 0.219 nan 8.280 nan 0.000 0.520 3 D N 2.475 122.922 120.400 0.078 0.000 2.369 3 D HA -0.131 4.522 4.640 0.022 0.000 0.213 3 D C 1.188 177.505 176.300 0.028 0.000 0.982 3 D CA 1.127 55.155 54.000 0.047 0.000 0.931 3 D CB -0.114 40.708 40.800 0.037 0.000 0.889 3 D HN 0.558 nan 8.370 nan 0.000 0.487 4 F N -0.257 119.585 119.950 -0.181 0.000 2.234 4 F HA -0.117 4.423 4.527 0.022 0.000 0.296 4 F C 1.578 177.132 175.800 -0.409 0.000 1.089 4 F CA 1.050 58.816 58.000 -0.390 0.000 1.343 4 F CB -0.120 38.476 39.000 -0.673 0.000 1.040 4 F HN -0.062 nan 8.300 nan 0.000 0.498 5 Y N -0.978 119.347 120.300 0.042 0.000 2.449 5 Y HA 0.151 4.715 4.550 0.022 0.000 0.254 5 Y C 0.639 176.511 175.900 -0.046 0.000 1.140 5 Y CA -0.788 57.293 58.100 -0.032 0.000 1.272 5 Y CB -0.092 38.398 38.460 0.050 0.000 1.114 5 Y HN -0.184 nan 8.280 nan 0.000 0.525 6 D N 0.771 121.214 120.400 0.072 0.000 2.423 6 D HA 0.202 4.855 4.640 0.022 0.000 0.255 6 D C -2.178 174.117 176.300 -0.008 0.000 1.174 6 D CA -1.555 52.468 54.000 0.040 0.000 1.008 6 D CB 0.152 40.975 40.800 0.039 0.000 1.101 6 D HN -0.087 nan 8.370 nan 0.000 0.516 7 P HA 0.186 nan 4.420 nan 0.000 0.266 7 P C -0.442 176.840 177.300 -0.030 0.000 1.195 7 P CA 0.097 63.186 63.100 -0.017 0.000 0.768 7 P CB 0.475 32.171 31.700 -0.007 0.000 0.838 8 R N 0.294 120.770 120.500 -0.041 0.000 2.764 8 R HA 0.535 4.888 4.340 0.022 0.000 0.270 8 R C -1.038 175.240 176.300 -0.036 0.000 1.014 8 R CA -1.031 55.043 56.100 -0.043 0.000 0.904 8 R CB 1.470 31.729 30.300 -0.068 0.000 1.236 8 R HN 0.238 nan 8.270 nan 0.000 0.466 9 E N 1.617 121.799 120.200 -0.030 0.000 2.266 9 E HA 0.289 4.652 4.350 0.022 0.000 0.277 9 E C -0.664 175.918 176.600 -0.031 0.000 1.018 9 E CA -0.811 55.575 56.400 -0.025 0.000 0.840 9 E CB 1.889 31.580 29.700 -0.016 0.000 1.082 9 E HN 0.549 nan 8.360 nan 0.000 0.395 10 R N 0.031 120.514 120.500 -0.029 0.000 2.574 10 R HA 0.286 4.640 4.340 0.022 0.000 0.288 10 R C -0.978 175.309 176.300 -0.022 0.000 1.004 10 R CA -0.842 55.240 56.100 -0.030 0.000 0.895 10 R CB 0.916 31.192 30.300 -0.039 0.000 1.191 10 R HN 0.151 nan 8.270 nan 0.000 0.444 11 D N 4.538 124.926 120.400 -0.019 0.000 2.338 11 D HA 0.135 4.788 4.640 0.022 0.000 0.255 11 D C -1.276 175.014 176.300 -0.017 0.000 1.237 11 D CA -2.175 51.816 54.000 -0.015 0.000 0.883 11 D CB 1.269 42.063 40.800 -0.011 0.000 1.087 11 D HN 0.474 nan 8.370 nan 0.000 0.485 12 P HA -0.096 nan 4.420 nan 0.000 0.239 12 P C 0.853 178.145 177.300 -0.013 0.000 1.184 12 P CA 0.495 63.587 63.100 -0.014 0.000 0.760 12 P CB 0.138 31.831 31.700 -0.011 0.000 0.884 13 S N -1.971 113.722 115.700 -0.012 0.000 2.501 13 S HA 0.060 4.543 4.470 0.022 0.000 0.220 13 S C 0.922 175.512 174.600 -0.017 0.000 0.997 13 S CA -0.212 57.981 58.200 -0.011 0.000 0.919 13 S CB -0.838 62.358 63.200 -0.006 0.000 0.778 13 S HN -0.090 nan 8.310 nan 0.000 0.523 14 V N 3.104 123.004 119.914 -0.023 0.000 2.637 14 V HA 0.266 4.399 4.120 0.022 0.000 0.296 14 V C 0.793 176.861 176.094 -0.043 0.000 1.046 14 V CA -0.245 62.035 62.300 -0.034 0.000 1.066 14 V CB 1.183 32.986 31.823 -0.034 0.000 0.968 14 V HN 0.568 nan 8.190 nan 0.000 0.483 15 S N 5.500 121.163 115.700 -0.062 0.000 2.563 15 S HA 0.040 4.524 4.470 0.022 0.000 0.294 15 S C 1.102 175.664 174.600 -0.062 0.000 1.279 15 S CA -0.090 58.067 58.200 -0.071 0.000 1.069 15 S CB 0.101 63.231 63.200 -0.117 0.000 0.828 15 S HN 0.675 nan 8.310 nan 0.000 0.497 16 R N 3.044 123.515 120.500 -0.047 0.000 2.359 16 R HA 0.137 4.490 4.340 0.022 0.000 0.231 16 R C 0.190 176.469 176.300 -0.034 0.000 0.913 16 R CA 0.001 56.080 56.100 -0.036 0.000 1.075 16 R CB 0.030 30.316 30.300 -0.024 0.000 1.087 16 R HN 0.624 nan 8.270 nan 0.000 0.515 17 R N 2.218 122.689 120.500 -0.049 0.000 2.522 17 R HA 0.088 4.441 4.340 0.022 0.000 0.284 17 R C -1.978 174.296 176.300 -0.042 0.000 1.032 17 R CA -1.061 55.012 56.100 -0.046 0.000 1.049 17 R CB -0.063 30.196 30.300 -0.067 0.000 0.956 17 R HN -0.007 nan 8.270 nan 0.000 0.422 18 P HA 0.039 nan 4.420 nan 0.000 0.276 18 P C -0.760 176.530 177.300 -0.018 0.000 1.261 18 P CA -0.437 62.656 63.100 -0.013 0.000 0.800 18 P CB 0.621 32.323 31.700 0.003 0.000 1.066 19 Q N 0.071 119.867 119.800 -0.007 0.000 2.481 19 Q HA -0.255 4.098 4.340 0.022 0.000 0.272 19 Q C -0.136 175.858 176.000 -0.010 0.000 1.157 19 Q CA 0.602 56.405 55.803 0.001 0.000 0.935 19 Q CB -1.793 26.950 28.738 0.009 0.000 1.338 19 Q HN 0.537 nan 8.270 nan 0.000 0.494 20 N N -1.592 117.083 118.700 -0.041 0.000 2.828 20 N HA -0.173 4.581 4.740 0.022 0.000 0.248 20 N C -0.467 174.948 175.510 -0.158 0.000 1.044 20 N CA 1.218 54.213 53.050 -0.092 0.000 0.851 20 N CB -0.515 37.943 38.487 -0.049 0.000 1.136 20 N HN 0.350 nan 8.380 nan 0.000 0.572 21 R N 1.427 121.854 120.500 -0.121 0.000 2.679 21 R HA 0.135 4.489 4.340 0.022 0.000 0.268 21 R C 0.943 177.091 176.300 -0.254 0.000 1.044 21 R CA 0.439 56.452 56.100 -0.146 0.000 1.105 21 R CB 0.511 30.771 30.300 -0.065 0.000 0.989 21 R HN 0.192 nan 8.270 nan 0.000 0.447 22 Q N 0.220 119.829 119.800 -0.318 0.000 2.416 22 Q HA 0.276 4.629 4.340 0.022 0.000 0.279 22 Q C -0.022 175.880 176.000 -0.164 0.000 1.101 22 Q CA -0.661 54.879 55.803 -0.438 0.000 0.830 22 Q CB 1.837 29.946 28.738 -1.049 0.000 1.402 22 Q HN 0.727 nan 8.270 nan 0.000 0.445 23 S N -0.264 115.382 115.700 -0.090 0.000 2.600 23 S HA 0.092 4.575 4.470 0.022 0.000 0.265 23 S C 0.437 175.110 174.600 0.122 0.000 1.325 23 S CA -0.254 57.977 58.200 0.051 0.000 1.002 23 S CB 0.553 63.798 63.200 0.074 0.000 0.921 23 S HN 0.445 nan 8.310 nan 0.000 0.554 24 D N 0.677 121.186 120.400 0.182 0.000 2.144 24 D HA -0.099 4.554 4.640 0.022 0.000 0.200 24 D C 1.693 178.114 176.300 0.201 0.000 0.978 24 D CA 1.372 55.549 54.000 0.295 0.000 0.833 24 D CB -0.211 40.878 40.800 0.483 0.000 0.961 24 D HN 0.755 nan 8.370 nan 0.000 0.470 25 E N 0.363 120.672 120.200 0.182 0.000 2.072 25 E HA -0.153 4.210 4.350 0.022 0.000 0.191 25 E C 1.839 178.495 176.600 0.092 0.000 0.985 25 E CA 0.807 57.290 56.400 0.139 0.000 0.801 25 E CB -0.431 29.341 29.700 0.121 0.000 0.750 25 E HN 0.383 nan 8.360 nan 0.000 0.452 26 W N 0.485 121.735 121.300 -0.085 0.000 2.342 26 W HA -0.141 4.530 4.660 0.019 0.000 0.297 26 W C 1.741 178.129 176.519 -0.218 0.000 1.213 26 W CA 1.796 59.062 57.345 -0.132 0.000 1.251 26 W CB -0.172 29.211 29.460 -0.129 0.000 1.136 26 W HN 0.076 nan 8.180 nan 0.000 0.526 27 I N 0.288 120.836 120.570 -0.036 0.000 2.202 27 I HA -0.298 3.885 4.170 0.022 0.000 0.242 27 I C 2.753 178.484 176.117 -0.643 0.000 1.091 27 I CA 1.719 62.738 61.300 -0.468 0.000 1.368 27 I CB -0.809 36.580 38.000 -1.018 0.000 1.058 27 I HN -0.033 nan 8.210 nan 0.000 0.410 28 R N 1.504 121.727 120.500 -0.462 0.000 2.096 28 R HA -0.246 4.107 4.340 0.022 0.000 0.240 28 R C 2.068 178.328 176.300 -0.067 0.000 1.139 28 R CA 2.150 58.194 56.100 -0.094 0.000 0.952 28 R CB -0.262 30.164 30.300 0.210 0.000 0.854 28 R HN 0.400 nan 8.270 nan 0.000 0.436 29 E N 0.534 120.637 120.200 -0.163 0.000 2.077 29 E HA -0.218 4.145 4.350 0.022 0.000 0.193 29 E C 2.110 178.530 176.600 -0.301 0.000 0.989 29 E CA 1.427 57.707 56.400 -0.201 0.000 0.800 29 E CB -0.193 29.361 29.700 -0.243 0.000 0.746 29 E HN 0.332 nan 8.360 nan 0.000 0.452 30 L N 0.811 121.725 121.223 -0.515 0.000 2.046 30 L HA -0.199 4.155 4.340 0.022 0.000 0.208 30 L C 2.165 178.879 176.870 -0.260 0.000 1.077 30 L CA 1.214 55.737 54.840 -0.530 0.000 0.747 30 L CB -0.070 41.490 42.059 -0.831 0.000 0.896 30 L HN 0.138 nan 8.230 nan 0.000 0.432 31 L N -0.884 120.204 121.223 -0.224 0.000 2.083 31 L HA -0.249 4.104 4.340 0.022 0.000 0.209 31 L C 2.434 179.414 176.870 0.183 0.000 1.083 31 L CA 1.171 55.990 54.840 -0.035 0.000 0.752 31 L CB -0.496 41.392 42.059 -0.285 0.000 0.899 31 L HN 0.312 nan 8.230 nan 0.000 0.433 32 L N -0.120 121.193 121.223 0.151 0.000 2.201 32 L HA -0.152 4.201 4.340 0.022 0.000 0.212 32 L C 2.691 179.566 176.870 0.009 0.000 1.105 32 L CA 1.062 55.977 54.840 0.125 0.000 0.775 32 L CB -0.337 41.771 42.059 0.082 0.000 0.913 32 L HN 0.397 nan 8.230 nan 0.000 0.440 33 R N -0.179 120.300 120.500 -0.035 0.000 2.308 33 R HA 0.165 4.519 4.340 0.022 0.000 0.202 33 R C 1.000 177.264 176.300 -0.061 0.000 0.898 33 R CA 0.353 56.410 56.100 -0.071 0.000 1.046 33 R CB -0.154 30.080 30.300 -0.110 0.000 1.026 33 R HN 0.098 nan 8.270 nan 0.000 0.512 34 G N 0.301 109.103 108.800 0.003 0.000 2.572 34 G HA2 0.267 4.240 3.960 0.022 0.000 0.261 34 G HA3 0.267 4.240 3.960 0.022 0.000 0.261 34 G C 0.338 175.201 174.900 -0.061 0.000 1.197 34 G CA 0.210 45.358 45.100 0.079 0.000 0.870 34 G HN 0.281 nan 8.290 nan 0.000 0.548 35 T N -2.705 111.844 114.554 -0.009 0.000 3.046 35 T HA 0.312 4.675 4.350 0.022 0.000 0.270 35 T C 0.360 175.083 174.700 0.038 0.000 0.920 35 T CA -0.160 61.820 62.100 -0.199 0.000 0.874 35 T CB 0.284 69.047 68.868 -0.176 0.000 1.214 35 T HN 0.256 nan 8.240 nan 0.000 0.536 36 I N 2.164 122.885 120.570 0.253 0.000 2.509 36 I HA 0.821 5.004 4.170 0.022 0.000 0.293 36 I C -0.214 176.042 176.117 0.232 0.000 1.020 36 I CA -1.108 60.331 61.300 0.232 0.000 1.088 36 I CB 1.343 39.397 38.000 0.090 0.000 1.267 36 I HN 0.357 nan 8.210 nan 0.000 0.430 37 A N 6.311 129.196 122.820 0.109 0.000 2.479 37 A HA 0.889 5.222 4.320 0.022 0.000 0.296 37 A C -0.705 176.807 177.584 -0.120 0.000 1.121 37 A CA -0.753 51.189 52.037 -0.158 0.000 0.743 37 A CB 1.649 20.366 19.000 -0.472 0.000 1.323 37 A HN 0.666 nan 8.150 nan 0.000 0.415 38 R N -0.179 120.231 120.500 -0.151 0.000 2.445 38 R HA 0.598 4.951 4.340 0.022 0.000 0.308 38 R C -1.236 174.959 176.300 -0.175 0.000 0.961 38 R CA -0.286 55.737 56.100 -0.128 0.000 0.862 38 R CB 1.869 32.122 30.300 -0.078 0.000 1.144 38 R HN 0.436 nan 8.270 nan 0.000 0.447 39 V N 2.305 122.106 119.914 -0.189 0.000 2.459 39 V HA 0.714 4.847 4.120 0.022 0.000 0.295 39 V C -0.296 175.752 176.094 -0.077 0.000 1.029 39 V CA -0.896 61.283 62.300 -0.202 0.000 0.874 39 V CB 1.725 33.311 31.823 -0.395 0.000 0.985 39 V HN 0.877 nan 8.190 nan 0.000 0.438 40 A N 3.761 126.558 122.820 -0.038 0.000 2.303 40 A HA 0.884 5.217 4.320 0.022 0.000 0.320 40 A C 0.109 177.707 177.584 0.023 0.000 1.192 40 A CA -0.322 51.730 52.037 0.025 0.000 0.821 40 A CB 1.147 20.169 19.000 0.035 0.000 1.188 40 A HN 0.954 nan 8.150 nan 0.000 0.492 41 T N -0.116 114.453 114.554 0.025 0.000 2.887 41 T HA 0.744 5.107 4.350 0.022 0.000 0.292 41 T C -0.641 173.907 174.700 -0.253 0.000 1.087 41 T CA -0.772 61.272 62.100 -0.093 0.000 1.009 41 T CB 1.029 69.823 68.868 -0.124 0.000 1.203 41 T HN 0.432 nan 8.240 nan 0.000 0.518 42 L N 1.200 122.143 121.223 -0.467 0.000 2.313 42 L HA 0.614 4.967 4.340 0.022 0.000 0.283 42 L C -1.240 175.139 176.870 -0.818 0.000 1.013 42 L CA -0.778 53.788 54.840 -0.457 0.000 0.816 42 L CB 1.273 43.186 42.059 -0.243 0.000 1.236 42 L HN 0.697 nan 8.230 nan 0.000 0.419 43 W N 1.490 122.443 121.300 -0.578 0.000 2.761 43 W HA 0.437 5.110 4.660 0.022 0.000 0.340 43 W C -0.062 176.341 176.519 -0.193 0.000 1.072 43 W CA -0.490 56.524 57.345 -0.551 0.000 1.215 43 W CB 1.592 30.405 29.460 -1.080 0.000 1.420 43 W HN 0.377 nan 8.180 nan 0.000 0.519 44 Q N 1.665 121.586 119.800 0.202 0.000 2.304 44 Q HA 0.487 4.840 4.340 0.022 0.000 0.260 44 Q C 0.386 176.635 176.000 0.414 0.000 0.965 44 Q CA 0.112 56.065 55.803 0.249 0.000 0.898 44 Q CB 0.747 29.572 28.738 0.146 0.000 1.196 44 Q HN 0.705 nan 8.270 nan 0.000 0.402 45 G N 1.987 111.026 108.800 0.399 0.000 2.557 45 G HA2 0.046 4.019 3.960 0.022 0.000 0.302 45 G HA3 0.046 4.019 3.960 0.022 0.000 0.302 45 G C 0.138 175.084 174.900 0.077 0.000 1.311 45 G CA -0.252 44.977 45.100 0.216 0.000 1.030 45 G HN 0.916 nan 8.290 nan 0.000 0.509 46 E N -0.543 119.648 120.200 -0.015 0.000 2.085 46 E HA -0.208 4.155 4.350 0.022 0.000 0.194 46 E C 1.641 178.240 176.600 -0.003 0.000 0.994 46 E CA 1.833 58.229 56.400 -0.006 0.000 0.801 46 E CB 0.015 29.693 29.700 -0.036 0.000 0.743 46 E HN 0.514 nan 8.360 nan 0.000 0.453 47 D N -1.285 119.102 120.400 -0.022 0.000 2.349 47 D HA 0.017 4.671 4.640 0.022 0.000 0.224 47 D C 1.293 177.602 176.300 0.015 0.000 1.029 47 D CA 0.857 54.852 54.000 -0.008 0.000 0.879 47 D CB 0.136 40.923 40.800 -0.022 0.000 0.906 47 D HN 0.380 nan 8.370 nan 0.000 0.528 48 G N -0.426 108.395 108.800 0.034 0.000 2.176 48 G HA2 -0.152 3.821 3.960 0.022 0.000 0.253 48 G HA3 -0.152 3.821 3.960 0.022 0.000 0.253 48 G C 0.424 175.362 174.900 0.064 0.000 0.979 48 G CA 0.187 45.319 45.100 0.053 0.000 0.641 48 G HN 0.841 nan 8.290 nan 0.000 0.530 49 A N 0.065 122.926 122.820 0.067 0.000 2.316 49 A HA 0.917 5.251 4.320 0.022 0.000 0.284 49 A C 0.848 178.534 177.584 0.170 0.000 1.115 49 A CA 0.764 52.852 52.037 0.086 0.000 0.812 49 A CB 0.824 19.860 19.000 0.061 0.000 1.064 49 A HN 2.059 nan 8.150 nan 0.000 0.489 50 A N 1.251 124.159 122.820 0.147 0.000 2.477 50 A HA 0.563 4.896 4.320 0.022 0.000 0.246 50 A C -0.199 177.563 177.584 0.297 0.000 1.078 50 A CA 0.234 52.374 52.037 0.172 0.000 0.770 50 A CB -0.587 18.444 19.000 0.051 0.000 1.011 50 A HN 1.706 nan 8.150 nan 0.000 0.494 51 F N 1.232 121.215 119.950 0.056 0.000 2.619 51 F HA 0.790 5.318 4.527 0.003 0.000 0.308 51 F C -3.033 172.843 175.800 0.127 0.000 1.097 51 F CA -2.661 55.397 58.000 0.097 0.000 0.953 51 F CB 2.102 41.179 39.000 0.128 0.000 1.287 51 F HN 0.348 nan 8.300 nan 0.000 0.446 52 P HA 0.268 nan 4.420 nan 0.000 0.284 52 P C -1.206 176.207 177.300 0.189 0.000 1.253 52 P CA -0.047 63.072 63.100 0.032 0.000 0.800 52 P CB 1.233 32.991 31.700 0.097 0.000 0.961 53 F N 1.885 121.813 119.950 -0.036 0.000 2.378 53 F HA 0.476 5.027 4.527 0.039 0.000 0.325 53 F C 0.927 176.728 175.800 0.002 0.000 1.097 53 F CA -1.413 56.571 58.000 -0.026 0.000 1.079 53 F CB 0.535 39.523 39.000 -0.020 0.000 1.240 53 F HN 0.105 nan 8.300 nan 0.000 0.519 54 I N 1.285 121.954 120.570 0.165 0.000 2.468 54 I HA 0.267 4.450 4.170 0.022 0.000 0.285 54 I C -0.724 175.408 176.117 0.025 0.000 1.039 54 I CA -0.243 61.100 61.300 0.071 0.000 1.074 54 I CB 2.003 40.025 38.000 0.036 0.000 1.228 54 I HN 0.355 nan 8.210 nan 0.000 0.436 55 T N 7.153 121.714 114.554 0.012 0.000 2.791 55 T HA 0.408 4.771 4.350 0.022 0.000 0.288 55 T C -2.614 172.063 174.700 -0.038 0.000 0.999 55 T CA -1.362 60.732 62.100 -0.010 0.000 0.952 55 T CB 1.635 70.512 68.868 0.014 0.000 0.938 55 T HN 0.283 nan 8.240 nan 0.000 0.444 56 P HA 0.490 nan 4.420 nan 0.000 0.280 56 P C -1.312 175.989 177.300 0.001 0.000 1.244 56 P CA -0.608 62.481 63.100 -0.018 0.000 0.784 56 P CB 0.721 32.419 31.700 -0.004 0.000 0.913 57 L N -0.183 121.048 121.223 0.013 0.000 2.671 57 L HA 0.831 5.184 4.340 0.022 0.000 0.259 57 L C -0.669 176.274 176.870 0.121 0.000 1.021 57 L CA -1.825 53.051 54.840 0.061 0.000 0.871 57 L CB 0.253 42.346 42.059 0.056 0.000 1.472 57 L HN 0.311 nan 8.230 nan 0.000 0.410 58 A N 0.599 123.503 122.820 0.140 0.000 2.440 58 A HA 0.616 4.949 4.320 0.022 0.000 0.251 58 A C -0.795 176.943 177.584 0.257 0.000 1.089 58 A CA 0.299 52.425 52.037 0.148 0.000 0.779 58 A CB -0.340 18.712 19.000 0.087 0.000 1.022 58 A HN 1.283 nan 8.150 nan 0.000 0.492 59 Y N -0.702 119.656 120.300 0.096 0.000 2.615 59 Y HA 0.780 5.346 4.550 0.027 0.000 0.341 59 Y C -0.427 175.548 175.900 0.126 0.000 1.089 59 Y CA -0.888 57.304 58.100 0.154 0.000 1.049 59 Y CB 1.272 39.815 38.460 0.139 0.000 1.296 59 Y HN 0.949 nan 8.280 nan 0.000 0.470 60 A N 2.092 124.940 122.820 0.046 0.000 2.422 60 A HA 0.552 4.885 4.320 0.022 0.000 0.302 60 A C -2.426 175.334 177.584 0.293 0.000 1.041 60 A CA -0.692 51.324 52.037 -0.034 0.000 0.708 60 A CB 0.963 19.952 19.000 -0.019 0.000 1.257 60 A HN 0.811 nan 8.150 nan 0.000 0.414 61 Y N 2.343 122.731 120.300 0.148 0.000 2.336 61 Y HA 0.528 5.092 4.550 0.024 0.000 0.335 61 Y C 0.185 176.150 175.900 0.109 0.000 1.046 61 Y CA -0.799 57.421 58.100 0.200 0.000 1.198 61 Y CB 0.746 39.350 38.460 0.241 0.000 1.182 61 Y HN 0.603 nan 8.280 nan 0.000 0.502 62 R N 8.500 128.944 120.500 -0.094 0.000 2.335 62 R HA 0.230 4.583 4.340 0.022 0.000 0.302 62 R C -2.155 173.895 176.300 -0.416 0.000 1.147 62 R CA -1.709 54.250 56.100 -0.235 0.000 1.111 62 R CB 1.038 31.308 30.300 -0.049 0.000 1.122 62 R HN 0.492 nan 8.270 nan 0.000 0.557 63 P HA -0.195 nan 4.420 nan 0.000 0.217 63 P C 1.031 178.235 177.300 -0.159 0.000 1.150 63 P CA 1.135 63.915 63.100 -0.534 0.000 0.832 63 P CB 0.472 31.917 31.700 -0.424 0.000 0.787 64 E N 0.191 120.311 120.200 -0.133 0.000 2.031 64 E HA -0.236 4.127 4.350 0.022 0.000 0.193 64 E C 2.118 178.696 176.600 -0.037 0.000 0.994 64 E CA 1.303 57.666 56.400 -0.062 0.000 0.800 64 E CB -0.301 29.366 29.700 -0.054 0.000 0.752 64 E HN 0.070 nan 8.360 nan 0.000 0.447 65 Q N -0.694 119.083 119.800 -0.038 0.000 2.226 65 Q HA 0.024 4.377 4.340 0.022 0.000 0.204 65 Q C 1.231 177.238 176.000 0.011 0.000 0.975 65 Q CA 1.225 57.021 55.803 -0.012 0.000 0.866 65 Q CB 0.077 28.811 28.738 -0.006 0.000 0.915 65 Q HN 0.498 nan 8.270 nan 0.000 0.440 66 G N 1.173 109.991 108.800 0.030 0.000 2.171 66 G HA2 -0.223 3.750 3.960 0.022 0.000 0.238 66 G HA3 -0.223 3.750 3.960 0.022 0.000 0.238 66 G C -0.663 174.313 174.900 0.127 0.000 1.039 66 G CA 0.322 45.470 45.100 0.081 0.000 0.759 66 G HN 0.485 nan 8.290 nan 0.000 0.501 67 D N -1.175 119.329 120.400 0.173 0.000 2.636 67 D HA 0.766 5.420 4.640 0.022 0.000 0.275 67 D C -0.274 176.216 176.300 0.316 0.000 1.130 67 D CA -1.063 53.050 54.000 0.189 0.000 1.031 67 D CB 0.911 41.771 40.800 0.100 0.000 1.451 67 D HN 0.328 nan 8.370 nan 0.000 0.505 68 L N -0.438 120.952 121.223 0.279 0.000 2.388 68 L HA 0.734 5.087 4.340 0.022 0.000 0.264 68 L C -0.397 176.627 176.870 0.256 0.000 0.998 68 L CA -1.238 53.810 54.840 0.346 0.000 0.817 68 L CB 2.154 44.440 42.059 0.379 0.000 1.338 68 L HN 0.520 nan 8.230 nan 0.000 0.414 69 V N -0.389 119.680 119.914 0.258 0.000 2.680 69 V HA 0.851 4.985 4.120 0.022 0.000 0.309 69 V C -1.234 175.019 176.094 0.265 0.000 1.052 69 V CA -0.649 61.724 62.300 0.122 0.000 0.908 69 V CB 1.536 33.399 31.823 0.067 0.000 1.001 69 V HN 0.749 nan 8.190 nan 0.000 0.431 70 Y N 1.237 121.668 120.300 0.218 0.000 2.624 70 Y HA 0.948 5.510 4.550 0.020 0.000 0.334 70 Y C -0.514 175.537 175.900 0.252 0.000 1.155 70 Y CA -1.013 57.220 58.100 0.222 0.000 1.046 70 Y CB 1.256 39.849 38.460 0.222 0.000 1.316 70 Y HN 1.053 nan 8.280 nan 0.000 0.457 71 A N 1.447 124.507 122.820 0.400 0.000 2.331 71 A HA 0.797 5.130 4.320 0.022 0.000 0.320 71 A C -0.737 177.072 177.584 0.375 0.000 1.138 71 A CA -0.367 51.865 52.037 0.325 0.000 0.790 71 A CB 1.393 20.502 19.000 0.180 0.000 1.206 71 A HN 1.067 nan 8.150 nan 0.000 0.470 72 T N 0.962 115.773 114.554 0.429 0.000 3.097 72 T HA 0.357 4.720 4.350 0.022 0.000 0.332 72 T C -0.654 174.242 174.700 0.326 0.000 1.269 72 T CA -0.562 61.736 62.100 0.331 0.000 1.076 72 T CB 0.865 69.914 68.868 0.301 0.000 1.209 72 T HN 0.438 nan 8.240 nan 0.000 0.474 73 N N 2.238 121.062 118.700 0.207 0.000 2.268 73 N HA 0.196 4.949 4.740 0.022 0.000 0.204 73 N C 0.089 175.682 175.510 0.138 0.000 1.124 73 N CA 0.026 53.179 53.050 0.171 0.000 0.838 73 N CB 0.423 38.975 38.487 0.107 0.000 0.994 73 N HN 0.416 nan 8.380 nan 0.000 0.489 74 V N 1.575 121.576 119.914 0.144 0.000 2.572 74 V HA 0.236 4.369 4.120 0.022 0.000 0.291 74 V C 0.568 176.707 176.094 0.075 0.000 1.039 74 V CA -0.270 62.077 62.300 0.078 0.000 1.055 74 V CB 0.818 32.681 31.823 0.066 0.000 0.969 74 V HN 0.063 nan 8.190 nan 0.000 0.482 75 V N 2.525 122.397 119.914 -0.071 0.000 3.202 75 V HA 1.069 5.202 4.120 0.022 0.000 0.306 75 V C 0.068 175.800 176.094 -0.604 0.000 1.283 75 V CA 0.021 62.084 62.300 -0.395 0.000 1.065 75 V CB 1.531 33.243 31.823 -0.185 0.000 1.079 75 V HN 0.844 nan 8.190 nan 0.000 0.448 76 G N -0.044 107.845 108.800 -1.518 0.000 3.039 76 G HA2 0.533 4.506 3.960 0.022 0.000 0.159 76 G HA3 0.533 4.506 3.960 0.022 0.000 0.159 76 G C 0.102 174.791 174.900 -0.352 0.000 1.284 76 G CA 0.045 44.669 45.100 -0.793 0.000 0.996 76 G HN 0.892 nan 8.290 nan 0.000 0.592 77 R N -1.295 119.191 120.500 -0.023 0.000 2.023 77 R HA 0.361 4.714 4.340 0.022 0.000 0.217 77 R C 0.553 176.998 176.300 0.242 0.000 1.255 77 R CA 0.636 56.803 56.100 0.112 0.000 0.981 77 R CB -0.971 29.408 30.300 0.132 0.000 0.853 77 R HN 0.306 nan 8.270 nan 0.000 0.463 78 L N 2.005 123.410 121.223 0.304 0.000 2.346 78 L HA 0.505 4.859 4.340 0.022 0.000 0.276 78 L C -0.204 176.807 176.870 0.235 0.000 1.006 78 L CA -1.004 53.993 54.840 0.262 0.000 0.817 78 L CB 2.083 44.220 42.059 0.131 0.000 1.272 78 L HN 0.262 nan 8.230 nan 0.000 0.421 79 R N 1.598 122.043 120.500 -0.091 0.000 2.590 79 R HA 0.311 4.664 4.340 0.022 0.000 0.274 79 R C 0.082 176.197 176.300 -0.308 0.000 1.061 79 R CA -0.344 55.389 56.100 -0.611 0.000 1.081 79 R CB 0.669 30.465 30.300 -0.840 0.000 0.984 79 R HN 0.694 nan 8.270 nan 0.000 0.448 80 A N 4.068 126.683 122.820 -0.342 0.000 3.004 80 A HA 0.132 4.465 4.320 0.022 0.000 0.286 80 A C -0.168 177.312 177.584 -0.173 0.000 1.632 80 A CA -0.184 51.750 52.037 -0.173 0.000 1.339 80 A CB -0.553 18.377 19.000 -0.116 0.000 1.136 80 A HN 0.843 nan 8.150 nan 0.000 0.577 81 N N 0.700 119.317 118.700 -0.139 0.000 2.635 81 N HA 0.387 5.141 4.740 0.022 0.000 0.260 81 N C -1.357 174.114 175.510 -0.065 0.000 1.078 81 N CA -0.243 52.742 53.050 -0.108 0.000 1.012 81 N CB 1.538 39.935 38.487 -0.149 0.000 1.677 81 N HN 0.341 nan 8.380 nan 0.000 0.514 82 A N 2.164 124.961 122.820 -0.040 0.000 2.341 82 A HA 0.775 5.108 4.320 0.022 0.000 0.326 82 A C 0.495 178.071 177.584 -0.014 0.000 1.402 82 A CA 0.361 52.384 52.037 -0.023 0.000 0.957 82 A CB -0.038 18.951 19.000 -0.018 0.000 1.151 82 A HN 1.021 nan 8.150 nan 0.000 0.533 83 G N 0.879 109.675 108.800 -0.007 0.000 2.356 83 G HA2 0.227 4.201 3.960 0.022 0.000 0.300 83 G HA3 0.227 4.201 3.960 0.022 0.000 0.300 83 G C -0.210 174.703 174.900 0.022 0.000 1.331 83 G CA -0.575 44.529 45.100 0.006 0.000 0.905 83 G HN 0.459 nan 8.290 nan 0.000 0.587 84 Q N -0.822 118.994 119.800 0.027 0.000 2.425 84 Q HA 0.322 4.675 4.340 0.022 0.000 0.204 84 Q C 1.175 177.217 176.000 0.069 0.000 0.933 84 Q CA 0.778 56.608 55.803 0.044 0.000 0.939 84 Q CB 0.728 29.483 28.738 0.028 0.000 1.044 84 Q HN 0.814 nan 8.270 nan 0.000 0.513 85 G N 0.080 108.912 108.800 0.053 0.000 2.658 85 G HA2 0.510 4.483 3.960 0.022 0.000 0.292 85 G HA3 0.510 4.483 3.960 0.022 0.000 0.292 85 G C -1.479 173.448 174.900 0.046 0.000 1.320 85 G CA -0.601 44.517 45.100 0.029 0.000 0.933 85 G HN 0.228 nan 8.290 nan 0.000 0.476 86 H N -1.238 117.807 119.070 -0.042 0.000 2.954 86 H HA 0.500 5.064 4.556 0.012 0.000 0.361 86 H C -3.077 172.207 175.328 -0.074 0.000 1.122 86 H CA -2.104 53.886 56.048 -0.098 0.000 1.217 86 H CB 1.415 31.063 29.762 -0.189 0.000 1.776 86 H HN 0.187 nan 8.280 nan 0.000 0.533 87 P HA 0.248 nan 4.420 nan 0.000 0.266 87 P C -0.730 176.581 177.300 0.018 0.000 1.195 87 P CA 0.341 63.432 63.100 -0.015 0.000 0.768 87 P CB 0.563 32.262 31.700 -0.002 0.000 0.838 88 A N 2.200 125.037 122.820 0.028 0.000 2.488 88 A HA 0.659 4.992 4.320 0.022 0.000 0.298 88 A C -0.733 176.887 177.584 0.060 0.000 1.044 88 A CA -0.380 51.685 52.037 0.046 0.000 0.693 88 A CB 1.166 20.186 19.000 0.032 0.000 1.272 88 A HN 0.381 nan 8.150 nan 0.000 0.402 89 T N 2.119 116.693 114.554 0.034 0.000 2.797 89 T HA 0.592 4.956 4.350 0.022 0.000 0.279 89 T C -0.661 173.961 174.700 -0.129 0.000 0.991 89 T CA -0.201 61.871 62.100 -0.048 0.000 0.979 89 T CB 1.055 69.939 68.868 0.027 0.000 0.943 89 T HN 0.664 nan 8.240 nan 0.000 0.444 90 L N 2.653 123.748 121.223 -0.214 0.000 2.356 90 L HA 0.631 4.984 4.340 0.022 0.000 0.277 90 L C -0.502 176.207 176.870 -0.269 0.000 0.996 90 L CA -0.488 54.214 54.840 -0.230 0.000 0.822 90 L CB 1.314 43.247 42.059 -0.209 0.000 1.256 90 L HN 0.484 nan 8.230 nan 0.000 0.413 91 E N 4.358 124.415 120.200 -0.238 0.000 2.187 91 E HA 0.488 4.851 4.350 0.022 0.000 0.268 91 E C -1.883 174.583 176.600 -0.223 0.000 0.896 91 E CA -0.545 55.731 56.400 -0.206 0.000 0.766 91 E CB 2.232 31.851 29.700 -0.136 0.000 1.142 91 E HN 0.462 nan 8.360 nan 0.000 0.408 92 V N 3.064 122.852 119.914 -0.210 0.000 2.588 92 V HA 0.481 4.614 4.120 0.022 0.000 0.304 92 V C -0.539 175.509 176.094 -0.076 0.000 1.042 92 V CA -0.623 61.572 62.300 -0.176 0.000 0.877 92 V CB 1.893 33.559 31.823 -0.262 0.000 0.996 92 V HN 0.770 nan 8.190 nan 0.000 0.425 93 S N 2.799 118.487 115.700 -0.020 0.000 2.588 93 S HA 0.733 5.216 4.470 0.022 0.000 0.275 93 S C -1.126 173.510 174.600 0.059 0.000 1.130 93 S CA -1.124 57.103 58.200 0.045 0.000 0.855 93 S CB 2.361 65.610 63.200 0.083 0.000 1.116 93 S HN 0.676 nan 8.310 nan 0.000 0.472 94 E N 1.058 121.324 120.200 0.111 0.000 2.145 94 E HA 0.426 4.789 4.350 0.022 0.000 0.262 94 E C -1.007 175.793 176.600 0.334 0.000 0.883 94 E CA -0.618 55.875 56.400 0.155 0.000 0.748 94 E CB 1.058 30.781 29.700 0.039 0.000 1.140 94 E HN 0.395 nan 8.360 nan 0.000 0.417 95 I N 3.048 123.760 120.570 0.236 0.000 2.321 95 I HA 0.301 4.484 4.170 0.022 0.000 0.291 95 I C 0.954 177.134 176.117 0.105 0.000 0.998 95 I CA -0.129 61.262 61.300 0.152 0.000 1.227 95 I CB 0.740 38.756 38.000 0.027 0.000 1.368 95 I HN 0.599 nan 8.210 nan 0.000 0.466 96 G N 6.228 114.966 108.800 -0.104 0.000 2.882 96 G HA2 0.288 4.261 3.960 0.022 0.000 0.164 96 G HA3 0.288 4.261 3.960 0.022 0.000 0.164 96 G C -0.098 174.627 174.900 -0.291 0.000 1.429 96 G CA -0.152 44.764 45.100 -0.306 0.000 1.059 96 G HN 0.468 nan 8.290 nan 0.000 0.581 97 Q N -0.438 119.163 119.800 -0.331 0.000 2.259 97 Q HA 0.367 4.720 4.340 0.022 0.000 0.246 97 Q C -0.929 174.944 176.000 -0.211 0.000 0.920 97 Q CA -0.416 55.284 55.803 -0.172 0.000 0.895 97 Q CB 1.407 30.094 28.738 -0.085 0.000 1.220 97 Q HN 0.327 nan 8.270 nan 0.000 0.439 98 F N 1.089 121.006 119.950 -0.056 0.000 2.471 98 F HA 0.138 4.677 4.527 0.021 0.000 0.353 98 F C 0.533 176.312 175.800 -0.035 0.000 1.113 98 F CA 0.001 57.979 58.000 -0.037 0.000 1.262 98 F CB 0.443 39.443 39.000 -0.001 0.000 1.146 98 F HN 0.192 nan 8.300 nan 0.000 0.578 99 L N 6.076 127.373 121.223 0.124 0.000 2.324 99 L HA 0.367 4.721 4.340 0.022 0.000 0.274 99 L C -2.298 174.581 176.870 0.015 0.000 1.012 99 L CA -2.098 52.765 54.840 0.038 0.000 0.859 99 L CB 1.170 43.209 42.059 -0.032 0.000 1.224 99 L HN 0.342 nan 8.230 nan 0.000 0.429 100 P HA 0.194 nan 4.420 nan 0.000 0.274 100 P C -0.625 176.566 177.300 -0.182 0.000 1.231 100 P CA -0.215 62.778 63.100 -0.178 0.000 0.790 100 P CB 2.042 33.594 31.700 -0.246 0.000 0.951 101 S N 0.627 116.169 115.700 -0.264 0.000 2.550 101 S HA 0.287 4.771 4.470 0.022 0.000 0.270 101 S C 0.482 174.944 174.600 -0.230 0.000 1.145 101 S CA -0.703 57.384 58.200 -0.188 0.000 0.852 101 S CB 0.605 63.732 63.200 -0.123 0.000 1.119 101 S HN 0.530 nan 8.310 nan 0.000 0.465 102 N N 1.578 120.195 118.700 -0.138 0.000 2.370 102 N HA 0.088 4.842 4.740 0.022 0.000 0.198 102 N C -0.112 175.290 175.510 -0.180 0.000 1.156 102 N CA -0.031 52.961 53.050 -0.095 0.000 0.839 102 N CB 0.310 38.871 38.487 0.123 0.000 0.989 102 N HN 0.260 nan 8.380 nan 0.000 0.468 103 S N 0.918 116.518 115.700 -0.165 0.000 2.478 103 S HA 0.440 4.923 4.470 0.022 0.000 0.312 103 S C -1.906 172.587 174.600 -0.178 0.000 1.094 103 S CA -1.576 56.513 58.200 -0.185 0.000 1.081 103 S CB 1.623 64.752 63.200 -0.118 0.000 1.007 103 S HN -0.033 nan 8.310 nan 0.000 0.475 104 P HA 0.022 nan 4.420 nan 0.000 0.222 104 P C 1.027 178.256 177.300 -0.118 0.000 1.153 104 P CA 0.375 63.375 63.100 -0.167 0.000 0.798 104 P CB 0.160 31.754 31.700 -0.177 0.000 0.796 105 L N -0.050 121.110 121.223 -0.106 0.000 2.592 105 L HA 0.102 4.455 4.340 0.022 0.000 0.227 105 L C 1.776 178.610 176.870 -0.059 0.000 1.127 105 L CA 1.185 55.980 54.840 -0.075 0.000 0.884 105 L CB -0.854 41.163 42.059 -0.070 0.000 1.065 105 L HN -0.016 nan 8.230 nan 0.000 0.457 106 E N -0.315 119.844 120.200 -0.068 0.000 2.472 106 E HA 0.139 4.502 4.350 0.022 0.000 0.196 106 E C 0.759 177.330 176.600 -0.048 0.000 1.033 106 E CA -0.206 56.163 56.400 -0.052 0.000 0.886 106 E CB 0.612 30.280 29.700 -0.054 0.000 0.944 106 E HN 0.343 nan 8.360 nan 0.000 0.492 107 L N 2.281 123.467 121.223 -0.062 0.000 2.578 107 L HA -0.066 4.287 4.340 0.022 0.000 0.279 107 L C 0.748 177.622 176.870 0.007 0.000 1.227 107 L CA 0.476 55.288 54.840 -0.045 0.000 0.900 107 L CB 0.026 42.048 42.059 -0.062 0.000 1.144 107 L HN 0.073 nan 8.230 nan 0.000 0.496 108 S N 2.156 117.880 115.700 0.041 0.000 2.703 108 S HA 0.609 5.093 4.470 0.022 0.000 0.273 108 S C -1.091 173.522 174.600 0.022 0.000 1.178 108 S CA -0.902 57.327 58.200 0.048 0.000 0.838 108 S CB 1.890 65.100 63.200 0.017 0.000 1.178 108 S HN 0.317 nan 8.310 nan 0.000 0.494 109 V N 0.963 120.820 119.914 -0.095 0.000 2.735 109 V HA 0.510 4.643 4.120 0.022 0.000 0.310 109 V C -1.028 174.962 176.094 -0.175 0.000 1.061 109 V CA -0.620 61.489 62.300 -0.317 0.000 0.913 109 V CB 1.821 33.239 31.823 -0.675 0.000 1.005 109 V HN 0.972 nan 8.190 nan 0.000 0.428 110 Q N 5.103 124.689 119.800 -0.358 0.000 2.332 110 Q HA 0.422 4.775 4.340 0.022 0.000 0.263 110 Q C -1.318 174.571 176.000 -0.186 0.000 0.979 110 Q CA 0.232 55.728 55.803 -0.511 0.000 0.885 110 Q CB 0.954 28.878 28.738 -1.357 0.000 1.218 110 Q HN 0.755 nan 8.270 nan 0.000 0.405 111 Y N -1.331 118.999 120.300 0.050 0.000 2.592 111 Y HA 0.647 5.211 4.550 0.024 0.000 0.334 111 Y C -1.586 174.574 175.900 0.432 0.000 1.136 111 Y CA -1.350 56.911 58.100 0.268 0.000 1.042 111 Y CB 1.503 40.007 38.460 0.074 0.000 1.325 111 Y HN 0.434 nan 8.280 nan 0.000 0.457 112 R N 2.165 122.922 120.500 0.429 0.000 2.532 112 R HA 0.723 5.076 4.340 0.022 0.000 0.297 112 R C -1.530 175.005 176.300 0.391 0.000 0.984 112 R CA -1.067 55.249 56.100 0.361 0.000 0.884 112 R CB 2.219 32.685 30.300 0.277 0.000 1.182 112 R HN 0.790 nan 8.270 nan 0.000 0.442 113 S N 1.815 117.761 115.700 0.411 0.000 2.546 113 S HA 0.499 4.982 4.470 0.022 0.000 0.272 113 S C -1.372 173.331 174.600 0.172 0.000 1.140 113 S CA -0.584 57.766 58.200 0.250 0.000 0.920 113 S CB 1.719 65.064 63.200 0.242 0.000 1.083 113 S HN 0.242 nan 8.310 nan 0.000 0.476 114 V N 5.778 125.714 119.914 0.036 0.000 2.487 114 V HA 0.538 4.671 4.120 0.022 0.000 0.298 114 V C -0.278 175.742 176.094 -0.123 0.000 1.028 114 V CA -0.519 61.750 62.300 -0.052 0.000 0.860 114 V CB 1.738 33.461 31.823 -0.167 0.000 0.991 114 V HN 0.910 nan 8.190 nan 0.000 0.427 115 M N 4.621 124.134 119.600 -0.146 0.000 2.238 115 M HA 0.573 5.066 4.480 0.022 0.000 0.350 115 M C -1.070 174.966 176.300 -0.441 0.000 1.138 115 M CA -0.654 54.445 55.300 -0.335 0.000 1.040 115 M CB 1.964 34.340 32.600 -0.372 0.000 1.639 115 M HN 0.371 nan 8.290 nan 0.000 0.451 116 V N 4.214 123.821 119.914 -0.512 0.000 2.448 116 V HA 0.482 4.615 4.120 0.022 0.000 0.295 116 V C -0.970 174.822 176.094 -0.504 0.000 1.025 116 V CA -0.561 61.536 62.300 -0.337 0.000 0.859 116 V CB 1.454 33.205 31.823 -0.120 0.000 0.988 116 V HN 0.568 nan 8.190 nan 0.000 0.431 117 F N 3.049 123.035 119.950 0.060 0.000 2.427 117 F HA 0.895 5.425 4.527 0.005 0.000 0.346 117 F C 0.804 176.606 175.800 0.002 0.000 1.120 117 F CA -0.237 57.776 58.000 0.022 0.000 1.033 117 F CB 1.950 40.961 39.000 0.019 0.000 1.126 117 F HN 0.691 nan 8.300 nan 0.000 0.462 118 G N 0.759 109.651 108.800 0.153 0.000 2.570 118 G HA2 0.518 4.491 3.960 0.022 0.000 0.310 118 G HA3 0.518 4.491 3.960 0.022 0.000 0.310 118 G C -1.660 173.252 174.900 0.019 0.000 1.266 118 G CA -0.759 44.383 45.100 0.069 0.000 0.825 118 G HN 0.392 nan 8.290 nan 0.000 0.483 119 T N 0.754 115.296 114.554 -0.020 0.000 2.809 119 T HA 0.700 5.063 4.350 0.022 0.000 0.284 119 T C 0.056 174.679 174.700 -0.129 0.000 0.992 119 T CA 0.237 62.286 62.100 -0.085 0.000 0.957 119 T CB 1.311 70.140 68.868 -0.064 0.000 0.942 119 T HN 1.086 nan 8.240 nan 0.000 0.439 120 A N 3.934 126.576 122.820 -0.298 0.000 2.306 120 A HA 0.836 5.169 4.320 0.022 0.000 0.314 120 A C 0.212 177.624 177.584 -0.288 0.000 1.164 120 A CA -0.884 50.977 52.037 -0.292 0.000 0.822 120 A CB 0.695 19.494 19.000 -0.336 0.000 1.130 120 A HN 0.896 nan 8.150 nan 0.000 0.496 121 R N 1.286 121.764 120.500 -0.036 0.000 2.744 121 R HA 0.706 5.060 4.340 0.022 0.000 0.279 121 R C -1.508 174.869 176.300 0.129 0.000 0.977 121 R CA -0.635 55.501 56.100 0.060 0.000 0.906 121 R CB 1.495 31.798 30.300 0.006 0.000 1.197 121 R HN 0.515 nan 8.270 nan 0.000 0.463 122 V N 4.083 124.049 119.914 0.086 0.000 2.649 122 V HA 0.321 4.455 4.120 0.022 0.000 0.292 122 V C -0.200 175.818 176.094 -0.127 0.000 1.055 122 V CA -0.430 61.766 62.300 -0.174 0.000 1.023 122 V CB 0.888 32.575 31.823 -0.227 0.000 0.992 122 V HN 0.644 nan 8.190 nan 0.000 0.480 123 L N 6.040 127.158 121.223 -0.176 0.000 2.352 123 L HA 0.874 5.227 4.340 0.022 0.000 0.269 123 L C 0.131 176.944 176.870 -0.094 0.000 1.034 123 L CA -0.415 54.363 54.840 -0.104 0.000 0.806 123 L CB 1.679 43.682 42.059 -0.093 0.000 1.244 123 L HN 0.765 nan 8.230 nan 0.000 0.447 124 A N 0.543 123.328 122.820 -0.060 0.000 2.469 124 A HA 0.846 5.179 4.320 0.022 0.000 0.299 124 A C 0.203 177.766 177.584 -0.034 0.000 1.098 124 A CA 0.046 52.056 52.037 -0.046 0.000 0.737 124 A CB 1.227 20.206 19.000 -0.035 0.000 1.312 124 A HN 0.958 nan 8.150 nan 0.000 0.414 125 G N 0.532 109.315 108.800 -0.028 0.000 2.614 125 G HA2 -0.283 3.691 3.960 0.022 0.000 0.303 125 G HA3 -0.283 3.691 3.960 0.022 0.000 0.303 125 G C 0.711 175.598 174.900 -0.021 0.000 1.270 125 G CA 0.661 45.748 45.100 -0.021 0.000 0.988 125 G HN 0.858 nan 8.290 nan 0.000 0.551 126 E N 0.608 120.797 120.200 -0.017 0.000 2.209 126 E HA -0.115 4.249 4.350 0.022 0.000 0.196 126 E C 2.093 178.683 176.600 -0.017 0.000 0.993 126 E CA 1.592 57.983 56.400 -0.015 0.000 0.819 126 E CB -0.319 29.373 29.700 -0.013 0.000 0.745 126 E HN 0.536 nan 8.360 nan 0.000 0.477 127 D N 0.633 121.020 120.400 -0.021 0.000 2.097 127 D HA -0.115 4.539 4.640 0.022 0.000 0.195 127 D C 1.888 178.171 176.300 -0.028 0.000 0.989 127 D CA 1.694 55.680 54.000 -0.024 0.000 0.827 127 D CB -0.264 40.520 40.800 -0.027 0.000 0.966 127 D HN 0.183 nan 8.370 nan 0.000 0.456 128 A N 0.615 123.413 122.820 -0.036 0.000 1.873 128 A HA -0.181 4.152 4.320 0.022 0.000 0.215 128 A C 2.164 179.733 177.584 -0.025 0.000 1.186 128 A CA 1.733 53.746 52.037 -0.041 0.000 0.616 128 A CB -0.540 18.428 19.000 -0.054 0.000 0.823 128 A HN 0.158 nan 8.150 nan 0.000 0.442 129 R N -0.268 120.220 120.500 -0.020 0.000 2.091 129 R HA -0.139 4.214 4.340 0.022 0.000 0.238 129 R C 2.214 178.509 176.300 -0.008 0.000 1.136 129 R CA 1.661 57.754 56.100 -0.012 0.000 0.959 129 R CB -0.415 29.878 30.300 -0.012 0.000 0.856 129 R HN 0.425 nan 8.270 nan 0.000 0.437 130 A N 0.445 123.260 122.820 -0.009 0.000 1.929 130 A HA 0.005 4.338 4.320 0.022 0.000 0.216 130 A C 2.318 179.901 177.584 -0.001 0.000 1.176 130 A CA 1.404 53.438 52.037 -0.006 0.000 0.628 130 A CB -0.606 18.389 19.000 -0.009 0.000 0.816 130 A HN 0.547 nan 8.150 nan 0.000 0.444 131 A N -0.391 122.427 122.820 -0.004 0.000 1.897 131 A HA 0.052 4.385 4.320 0.022 0.000 0.215 131 A C 2.150 179.745 177.584 0.019 0.000 1.181 131 A CA 1.280 53.320 52.037 0.005 0.000 0.620 131 A CB -0.528 18.467 19.000 -0.007 0.000 0.821 131 A HN 0.443 nan 8.150 nan 0.000 0.443 132 L N -0.622 120.609 121.223 0.015 0.000 2.083 132 L HA -0.162 4.191 4.340 0.022 0.000 0.209 132 L C 2.810 179.700 176.870 0.033 0.000 1.083 132 L CA 1.752 56.610 54.840 0.030 0.000 0.752 132 L CB -0.665 41.406 42.059 0.020 0.000 0.899 132 L HN 0.372 nan 8.230 nan 0.000 0.433 133 T N -1.304 113.261 114.554 0.019 0.000 2.674 133 T HA -0.203 4.160 4.350 0.022 0.000 0.265 133 T C 1.850 176.565 174.700 0.025 0.000 1.039 133 T CA 2.002 64.112 62.100 0.017 0.000 1.150 133 T CB -0.335 68.537 68.868 0.006 0.000 0.864 133 T HN 0.334 nan 8.240 nan 0.000 0.427 134 T N 2.493 117.059 114.554 0.019 0.000 2.665 134 T HA -0.102 4.261 4.350 0.022 0.000 0.268 134 T C 1.908 176.624 174.700 0.027 0.000 1.035 134 T CA 1.208 63.318 62.100 0.016 0.000 1.151 134 T CB -0.574 68.299 68.868 0.008 0.000 0.862 134 T HN 0.137 nan 8.240 nan 0.000 0.438 135 L N 1.317 122.565 121.223 0.042 0.000 1.971 135 L HA -0.125 4.228 4.340 0.022 0.000 0.215 135 L C 2.495 179.415 176.870 0.082 0.000 1.072 135 L CA 1.984 56.858 54.840 0.056 0.000 0.758 135 L CB -1.054 41.057 42.059 0.087 0.000 0.889 135 L HN 0.126 nan 8.230 nan 0.000 0.433 136 S N -0.492 115.275 115.700 0.111 0.000 2.356 136 S HA -0.200 4.284 4.470 0.022 0.000 0.223 136 S C 1.764 176.496 174.600 0.220 0.000 1.032 136 S CA 1.668 59.980 58.200 0.188 0.000 1.005 136 S CB -0.441 62.817 63.200 0.097 0.000 0.867 136 S HN 0.576 nan 8.310 nan 0.000 0.449 137 E N 0.317 120.584 120.200 0.112 0.000 2.274 137 E HA -0.056 4.307 4.350 0.022 0.000 0.194 137 E C 2.173 178.813 176.600 0.067 0.000 0.996 137 E CA 0.370 56.824 56.400 0.090 0.000 0.840 137 E CB 0.020 29.745 29.700 0.043 0.000 0.772 137 E HN 0.182 nan 8.360 nan 0.000 0.491 138 R N 0.988 121.509 120.500 0.036 0.000 2.057 138 R HA -0.101 4.253 4.340 0.022 0.000 0.229 138 R C 2.262 178.527 176.300 -0.058 0.000 1.136 138 R CA 1.509 57.594 56.100 -0.024 0.000 0.952 138 R CB -0.488 29.775 30.300 -0.062 0.000 0.848 138 R HN 0.185 nan 8.270 nan 0.000 0.430 139 V N -1.968 117.907 119.914 -0.065 0.000 3.129 139 V HA 0.251 4.384 4.120 0.022 0.000 0.259 139 V C 0.153 175.983 176.094 -0.441 0.000 1.116 139 V CA 0.691 62.846 62.300 -0.242 0.000 1.127 139 V CB -0.502 31.155 31.823 -0.277 0.000 0.742 139 V HN 0.057 nan 8.190 nan 0.000 0.474 140 F N 2.234 122.170 119.950 -0.024 0.000 2.366 140 F HA 0.605 5.145 4.527 0.022 0.000 0.357 140 F C -2.587 173.202 175.800 -0.018 0.000 1.107 140 F CA -2.686 55.304 58.000 -0.016 0.000 1.208 140 F CB 0.842 39.836 39.000 -0.009 0.000 1.464 140 F HN 0.025 nan 8.300 nan 0.000 0.501 141 P HA 0.196 nan 4.420 nan 0.000 0.263 141 P C 0.914 178.253 177.300 0.065 0.000 1.195 141 P CA 0.892 64.022 63.100 0.050 0.000 0.762 141 P CB 0.862 32.567 31.700 0.007 0.000 0.799 142 G N 2.483 111.314 108.800 0.052 0.000 2.238 142 G HA2 -0.229 3.744 3.960 0.022 0.000 0.217 142 G HA3 -0.229 3.744 3.960 0.022 0.000 0.217 142 G C -0.096 174.827 174.900 0.038 0.000 0.996 142 G CA -0.245 44.877 45.100 0.038 0.000 0.632 142 G HN 0.601 nan 8.290 nan 0.000 0.503 143 L N 1.256 122.515 121.223 0.061 0.000 2.416 143 L HA 0.658 5.012 4.340 0.022 0.000 0.272 143 L C -0.423 176.456 176.870 0.016 0.000 1.161 143 L CA -0.241 54.616 54.840 0.029 0.000 0.845 143 L CB 0.523 42.596 42.059 0.023 0.000 1.119 143 L HN -0.059 nan 8.230 nan 0.000 0.464 144 K N 4.855 125.251 120.400 -0.006 0.000 2.502 144 K HA 0.338 4.671 4.320 0.022 0.000 0.254 144 K C -1.114 175.475 176.600 -0.019 0.000 0.947 144 K CA -0.608 55.674 56.287 -0.007 0.000 0.834 144 K CB 1.912 34.408 32.500 -0.006 0.000 1.112 144 K HN 0.399 nan 8.250 nan 0.000 0.427 145 V N 1.791 121.695 119.914 -0.017 0.000 2.585 145 V HA 0.214 4.347 4.120 0.022 0.000 0.296 145 V C 1.501 177.584 176.094 -0.019 0.000 1.035 145 V CA 1.444 63.731 62.300 -0.023 0.000 1.084 145 V CB 0.445 32.258 31.823 -0.016 0.000 0.953 145 V HN 1.068 nan 8.190 nan 0.000 0.483 146 G N 3.436 112.223 108.800 -0.022 0.000 2.213 146 G HA2 -0.235 3.738 3.960 0.022 0.000 0.236 146 G HA3 -0.235 3.738 3.960 0.022 0.000 0.236 146 G C 0.643 175.533 174.900 -0.017 0.000 0.991 146 G CA 0.576 45.665 45.100 -0.018 0.000 0.629 146 G HN 0.685 nan 8.290 nan 0.000 0.517 147 E N -0.920 119.269 120.200 -0.019 0.000 2.592 147 E HA 0.122 4.486 4.350 0.022 0.000 0.184 147 E C 2.414 179.000 176.600 -0.023 0.000 1.056 147 E CA 0.690 57.079 56.400 -0.018 0.000 1.151 147 E CB -0.232 29.460 29.700 -0.014 0.000 1.435 147 E HN 0.201 nan 8.360 nan 0.000 0.496 148 T N 0.736 115.274 114.554 -0.027 0.000 2.699 148 T HA -0.135 4.228 4.350 0.022 0.000 0.268 148 T C 1.203 175.873 174.700 -0.050 0.000 1.036 148 T CA 1.709 63.786 62.100 -0.038 0.000 1.147 148 T CB -0.460 68.382 68.868 -0.045 0.000 0.862 148 T HN 0.412 nan 8.240 nan 0.000 0.446 149 T N 0.445 114.968 114.554 -0.053 0.000 2.942 149 T HA 0.552 4.916 4.350 0.022 0.000 0.289 149 T C -0.200 174.477 174.700 -0.039 0.000 1.044 149 T CA -1.395 60.672 62.100 -0.056 0.000 1.023 149 T CB 1.729 70.552 68.868 -0.075 0.000 1.123 149 T HN 0.464 nan 8.240 nan 0.000 0.512 150 R N 0.864 121.343 120.500 -0.035 0.000 2.734 150 R HA 0.387 4.741 4.340 0.022 0.000 0.266 150 R C -2.429 173.856 176.300 -0.024 0.000 1.044 150 R CA -1.141 54.943 56.100 -0.026 0.000 1.128 150 R CB -1.024 29.262 30.300 -0.023 0.000 1.010 150 R HN 0.354 nan 8.270 nan 0.000 0.461 151 P HA -0.026 nan 4.420 nan 0.000 0.268 151 P C -0.212 177.078 177.300 -0.016 0.000 1.208 151 P CA 0.003 63.093 63.100 -0.017 0.000 0.777 151 P CB 0.349 32.041 31.700 -0.013 0.000 0.875 152 I N 1.168 121.730 120.570 -0.014 0.000 2.578 152 I HA -0.027 4.157 4.170 0.022 0.000 0.286 152 I C 1.291 177.402 176.117 -0.010 0.000 1.126 152 I CA 0.409 61.703 61.300 -0.012 0.000 1.380 152 I CB -0.231 37.763 38.000 -0.009 0.000 1.408 152 I HN 0.380 nan 8.210 nan 0.000 0.532 153 S N 5.281 120.975 115.700 -0.009 0.000 2.693 153 S HA 0.277 4.760 4.470 0.022 0.000 0.276 153 S C 0.996 175.592 174.600 -0.008 0.000 1.192 153 S CA -0.775 57.420 58.200 -0.008 0.000 0.994 153 S CB 1.773 64.968 63.200 -0.008 0.000 1.012 153 S HN 0.540 nan 8.310 nan 0.000 0.550 154 E N 0.959 121.155 120.200 -0.007 0.000 2.118 154 E HA -0.182 4.181 4.350 0.022 0.000 0.195 154 E C 1.409 178.006 176.600 -0.006 0.000 0.992 154 E CA 1.655 58.051 56.400 -0.007 0.000 0.804 154 E CB -0.572 29.125 29.700 -0.006 0.000 0.741 154 E HN 0.911 nan 8.360 nan 0.000 0.458 155 D N 0.852 121.250 120.400 -0.004 0.000 2.097 155 D HA -0.160 4.493 4.640 0.022 0.000 0.195 155 D C 1.384 177.683 176.300 -0.002 0.000 0.989 155 D CA 1.387 55.386 54.000 -0.002 0.000 0.827 155 D CB 0.100 40.899 40.800 -0.001 0.000 0.966 155 D HN -0.037 nan 8.370 nan 0.000 0.456 156 D N -0.032 120.367 120.400 -0.003 0.000 2.116 156 D HA -0.167 4.486 4.640 0.022 0.000 0.193 156 D C 2.249 178.548 176.300 -0.002 0.000 0.998 156 D CA 0.768 54.767 54.000 -0.001 0.000 0.836 156 D CB -0.398 40.400 40.800 -0.003 0.000 0.951 156 D HN 0.336 nan 8.370 nan 0.000 0.449 157 L N 0.431 121.650 121.223 -0.007 0.000 2.093 157 L HA -0.116 4.237 4.340 0.022 0.000 0.208 157 L C 2.374 179.236 176.870 -0.013 0.000 1.085 157 L CA 0.911 55.743 54.840 -0.013 0.000 0.755 157 L CB -0.287 41.762 42.059 -0.017 0.000 0.904 157 L HN -0.027 nan 8.230 nan 0.000 0.435 158 K N 0.306 120.701 120.400 -0.007 0.000 2.280 158 K HA -0.103 4.230 4.320 0.022 0.000 0.202 158 K C 1.802 178.402 176.600 0.000 0.000 1.047 158 K CA 1.028 57.312 56.287 -0.005 0.000 0.942 158 K CB 0.052 32.551 32.500 -0.001 0.000 0.739 158 K HN 0.365 nan 8.250 nan 0.000 0.457 159 R N -0.131 120.371 120.500 0.004 0.000 2.397 159 R HA 0.087 4.441 4.340 0.022 0.000 0.241 159 R C -0.091 176.220 176.300 0.018 0.000 0.914 159 R CA 0.184 56.292 56.100 0.012 0.000 1.071 159 R CB 0.981 31.289 30.300 0.013 0.000 1.116 159 R HN -0.065 nan 8.270 nan 0.000 0.524 160 T N 0.024 114.583 114.554 0.008 0.000 2.861 160 T HA 0.316 4.679 4.350 0.022 0.000 0.287 160 T C -0.423 174.263 174.700 -0.023 0.000 1.003 160 T CA -0.566 61.542 62.100 0.012 0.000 0.977 160 T CB 2.371 71.248 68.868 0.015 0.000 0.996 160 T HN -0.187 nan 8.240 nan 0.000 0.448 161 S N 2.246 117.936 115.700 -0.017 0.000 2.422 161 S HA 0.556 5.039 4.470 0.022 0.000 0.308 161 S C -0.116 174.352 174.600 -0.220 0.000 1.097 161 S CA -0.732 57.374 58.200 -0.155 0.000 1.099 161 S CB 0.565 63.730 63.200 -0.057 0.000 0.976 161 S HN 0.533 nan 8.310 nan 0.000 0.471 162 V N 4.398 124.102 119.914 -0.350 0.000 2.495 162 V HA 0.522 4.655 4.120 0.022 0.000 0.298 162 V C -1.178 174.657 176.094 -0.431 0.000 1.031 162 V CA -0.801 61.352 62.300 -0.245 0.000 0.871 162 V CB 0.735 32.491 31.823 -0.111 0.000 0.988 162 V HN 0.798 nan 8.190 nan 0.000 0.432 163 Y N 1.401 121.541 120.300 -0.266 0.000 2.485 163 Y HA 0.632 5.202 4.550 0.033 0.000 0.345 163 Y C 0.481 176.148 175.900 -0.387 0.000 0.998 163 Y CA -0.635 57.245 58.100 -0.366 0.000 1.059 163 Y CB 2.272 40.387 38.460 -0.575 0.000 1.234 163 Y HN 0.569 nan 8.280 nan 0.000 0.461 164 S N 3.293 118.951 115.700 -0.069 0.000 2.456 164 S HA 0.473 4.956 4.470 0.022 0.000 0.316 164 S C -1.249 173.338 174.600 -0.021 0.000 1.089 164 S CA -0.667 57.505 58.200 -0.046 0.000 1.101 164 S CB 0.240 63.429 63.200 -0.018 0.000 0.995 164 S HN 0.684 nan 8.310 nan 0.000 0.468 165 L N 5.361 126.602 121.223 0.030 0.000 2.272 165 L HA 0.472 4.825 4.340 0.022 0.000 0.284 165 L C 0.164 177.077 176.870 0.071 0.000 1.045 165 L CA -0.251 54.633 54.840 0.073 0.000 0.842 165 L CB 1.093 43.269 42.059 0.195 0.000 1.224 165 L HN 0.687 nan 8.230 nan 0.000 0.430 166 S N 5.454 121.172 115.700 0.031 0.000 2.481 166 S HA 0.400 4.883 4.470 0.022 0.000 0.276 166 S C 0.053 174.665 174.600 0.020 0.000 1.247 166 S CA -0.569 57.647 58.200 0.026 0.000 1.053 166 S CB 0.071 63.273 63.200 0.003 0.000 0.925 166 S HN 0.494 nan 8.310 nan 0.000 0.491 167 I N 5.194 125.775 120.570 0.019 0.000 2.496 167 I HA 0.157 4.340 4.170 0.022 0.000 0.285 167 I C 0.645 176.730 176.117 -0.054 0.000 1.080 167 I CA -0.284 61.007 61.300 -0.016 0.000 1.404 167 I CB 0.860 38.822 38.000 -0.064 0.000 1.403 167 I HN 0.651 nan 8.210 nan 0.000 0.539 168 D N 5.122 125.508 120.400 -0.023 0.000 2.414 168 D HA 0.179 4.832 4.640 0.022 0.000 0.237 168 D C 0.460 176.724 176.300 -0.060 0.000 0.975 168 D CA 0.916 54.900 54.000 -0.027 0.000 0.917 168 D CB 0.427 41.240 40.800 0.023 0.000 1.061 168 D HN 0.460 nan 8.370 nan 0.000 0.480 169 R N -0.651 119.861 120.500 0.019 0.000 2.707 169 R HA 0.465 4.818 4.340 0.022 0.000 0.272 169 R C -1.355 175.081 176.300 0.226 0.000 1.011 169 R CA -0.951 55.193 56.100 0.074 0.000 0.893 169 R CB 2.363 32.782 30.300 0.198 0.000 1.233 169 R HN 0.035 nan 8.270 nan 0.000 0.464 170 W N -0.537 120.839 121.300 0.126 0.000 3.038 170 W HA 0.770 5.441 4.660 0.017 0.000 0.347 170 W C -1.362 175.215 176.519 0.098 0.000 1.219 170 W CA -1.733 55.646 57.345 0.056 0.000 1.142 170 W CB 0.960 30.399 29.460 -0.036 0.000 1.484 170 W HN 0.444 nan 8.180 nan 0.000 0.586 171 S N 0.448 116.322 115.700 0.289 0.000 2.689 171 S HA 0.626 5.109 4.470 0.022 0.000 0.274 171 S C -0.915 173.715 174.600 0.050 0.000 1.176 171 S CA -0.019 58.288 58.200 0.179 0.000 1.014 171 S CB 0.184 63.525 63.200 0.235 0.000 1.071 171 S HN 1.284 nan 8.310 nan 0.000 0.478 172 G N 3.000 111.807 108.800 0.013 0.000 2.416 172 G HA2 0.647 4.620 3.960 0.022 0.000 0.324 172 G HA3 0.647 4.620 3.960 0.022 0.000 0.324 172 G C -1.299 173.539 174.900 -0.102 0.000 1.194 172 G CA -0.581 44.535 45.100 0.025 0.000 0.922 172 G HN 0.642 nan 8.290 nan 0.000 0.467 173 K N 0.738 121.102 120.400 -0.059 0.000 2.422 173 K HA 0.509 4.842 4.320 0.022 0.000 0.251 173 K C -1.185 175.286 176.600 -0.215 0.000 0.933 173 K CA -0.674 55.549 56.287 -0.107 0.000 0.798 173 K CB 2.487 35.072 32.500 0.142 0.000 1.238 173 K HN 0.544 nan 8.250 nan 0.000 0.428 174 E N 2.757 122.713 120.200 -0.408 0.000 2.263 174 E HA 0.274 4.638 4.350 0.022 0.000 0.268 174 E C -1.638 174.672 176.600 -0.483 0.000 0.884 174 E CA -0.720 55.420 56.400 -0.432 0.000 0.766 174 E CB 1.191 30.653 29.700 -0.396 0.000 1.196 174 E HN 0.390 nan 8.360 nan 0.000 0.416 175 N N 5.144 123.399 118.700 -0.743 0.000 2.609 175 N HA 0.141 4.894 4.740 0.022 0.000 0.268 175 N C -1.850 173.561 175.510 -0.165 0.000 1.106 175 N CA -0.319 52.484 53.050 -0.412 0.000 0.823 175 N CB 0.706 38.996 38.487 -0.329 0.000 1.263 175 N HN 0.644 nan 8.380 nan 0.000 0.533 176 W N 3.927 125.100 121.300 -0.210 0.000 1.506 176 W HA 0.482 5.154 4.660 0.020 0.000 0.296 176 W C -0.566 175.913 176.519 -0.067 0.000 0.847 176 W CA -0.585 56.691 57.345 -0.117 0.000 2.203 176 W CB 0.514 29.924 29.460 -0.082 0.000 2.219 176 W HN 0.420 nan 8.180 nan 0.000 0.464 177 A N 0.902 123.704 122.820 -0.030 0.000 2.366 177 A HA 0.057 4.390 4.320 0.022 0.000 0.249 177 A C 1.198 178.742 177.584 -0.067 0.000 1.084 177 A CA 0.232 52.255 52.037 -0.022 0.000 0.794 177 A CB 0.657 19.637 19.000 -0.033 0.000 1.034 177 A HN 0.599 nan 8.150 nan 0.000 0.491 178 E N -0.486 119.707 120.200 -0.011 0.000 2.285 178 E HA -0.053 4.311 4.350 0.022 0.000 0.194 178 E C 0.489 177.074 176.600 -0.025 0.000 0.997 178 E CA 0.731 57.123 56.400 -0.012 0.000 0.845 178 E CB 0.116 29.832 29.700 0.025 0.000 0.782 178 E HN 0.658 nan 8.360 nan 0.000 0.491 179 Q N -0.405 119.381 119.800 -0.024 0.000 2.353 179 Q HA 0.485 4.839 4.340 0.022 0.000 0.275 179 Q C -1.683 174.303 176.000 -0.023 0.000 1.029 179 Q CA -0.542 55.252 55.803 -0.016 0.000 0.848 179 Q CB 1.853 30.593 28.738 0.003 0.000 1.390 179 Q HN 0.119 nan 8.270 nan 0.000 0.401 180 A N 3.289 126.093 122.820 -0.025 0.000 2.425 180 A HA 0.365 4.699 4.320 0.022 0.000 0.242 180 A C 0.059 177.630 177.584 -0.021 0.000 1.077 180 A CA -0.311 51.709 52.037 -0.028 0.000 0.781 180 A CB 0.052 19.030 19.000 -0.037 0.000 1.020 180 A HN 0.747 nan 8.150 nan 0.000 0.494 181 I N 1.812 122.370 120.570 -0.020 0.000 2.683 181 I HA -0.006 4.177 4.170 0.022 0.000 0.286 181 I C 0.463 176.567 176.117 -0.022 0.000 1.175 181 I CA 0.357 61.648 61.300 -0.015 0.000 1.429 181 I CB 0.259 38.251 38.000 -0.013 0.000 1.371 181 I HN 0.591 nan 8.210 nan 0.000 0.569 182 Q N 4.562 124.355 119.800 -0.010 0.000 2.297 182 Q HA 0.375 4.728 4.340 0.022 0.000 0.269 182 Q C -0.639 175.365 176.000 0.007 0.000 1.051 182 Q CA -0.936 54.863 55.803 -0.005 0.000 0.869 182 Q CB 1.767 30.511 28.738 0.010 0.000 1.346 182 Q HN 0.391 nan 8.270 nan 0.000 0.457 183 E N 1.061 121.275 120.200 0.022 0.000 2.081 183 E HA 0.054 4.417 4.350 0.022 0.000 0.281 183 E C 0.340 176.990 176.600 0.084 0.000 0.986 183 E CA -0.035 56.394 56.400 0.048 0.000 0.796 183 E CB 0.834 30.565 29.700 0.052 0.000 1.085 183 E HN 0.520 nan 8.360 nan 0.000 0.398 184 E N 3.045 123.282 120.200 0.061 0.000 2.204 184 E HA -0.162 4.201 4.350 0.022 0.000 0.195 184 E C 0.144 176.787 176.600 0.071 0.000 0.990 184 E CA 1.439 57.873 56.400 0.057 0.000 0.821 184 E CB 0.198 29.920 29.700 0.037 0.000 0.750 184 E HN 0.520 nan 8.360 nan 0.000 0.477 185 D N -0.818 119.640 120.400 0.097 0.000 2.340 185 D HA 0.007 4.660 4.640 0.022 0.000 0.217 185 D C -0.437 175.971 176.300 0.181 0.000 1.081 185 D CA 0.057 54.119 54.000 0.104 0.000 0.842 185 D CB -0.068 40.786 40.800 0.089 0.000 0.934 185 D HN 0.230 nan 8.370 nan 0.000 0.511 186 W N 1.763 123.056 121.300 -0.012 0.000 2.706 186 W HA 0.310 4.984 4.660 0.023 0.000 0.346 186 W C -2.645 173.869 176.519 -0.008 0.000 1.071 186 W CA -2.276 55.061 57.345 -0.012 0.000 1.206 186 W CB 1.521 30.968 29.460 -0.022 0.000 1.413 186 W HN -0.277 nan 8.180 nan 0.000 0.542 187 P HA -0.003 nan 4.420 nan 0.000 0.265 187 P C -0.511 176.806 177.300 0.029 0.000 1.187 187 P CA 0.611 63.588 63.100 -0.206 0.000 0.766 187 P CB 0.445 31.943 31.700 -0.336 0.000 0.820 188 A N 4.076 126.918 122.820 0.037 0.000 2.407 188 A HA 0.205 4.538 4.320 0.022 0.000 0.248 188 A C 0.256 177.900 177.584 0.101 0.000 1.082 188 A CA -0.416 51.666 52.037 0.075 0.000 0.785 188 A CB -0.389 18.643 19.000 0.053 0.000 1.020 188 A HN 0.553 nan 8.150 nan 0.000 0.489 189 L N 2.191 123.477 121.223 0.105 0.000 2.559 189 L HA 0.135 4.488 4.340 0.022 0.000 0.282 189 L C 1.474 178.474 176.870 0.216 0.000 1.232 189 L CA 0.076 55.009 54.840 0.154 0.000 0.885 189 L CB -0.105 42.005 42.059 0.084 0.000 1.131 189 L HN 0.919 nan 8.230 nan 0.000 0.498 190 G N 3.095 112.080 108.800 0.308 0.000 2.651 190 G HA2 0.197 4.171 3.960 0.022 0.000 0.260 190 G HA3 0.197 4.171 3.960 0.022 0.000 0.260 190 G C -1.828 173.180 174.900 0.181 0.000 1.216 190 G CA -0.875 44.349 45.100 0.205 0.000 0.913 190 G HN 0.509 nan 8.290 nan 0.000 0.535 191 P HA -0.065 nan 4.420 nan 0.000 0.218 191 P C 1.743 179.042 177.300 -0.001 0.000 1.149 191 P CA 1.132 64.260 63.100 0.045 0.000 0.817 191 P CB 0.177 31.887 31.700 0.016 0.000 0.785 192 E N -1.265 118.879 120.200 -0.092 0.000 2.463 192 E HA -0.183 4.180 4.350 0.022 0.000 0.201 192 E C 1.194 177.549 176.600 -0.408 0.000 1.045 192 E CA 0.929 57.167 56.400 -0.270 0.000 0.872 192 E CB -0.934 28.530 29.700 -0.394 0.000 0.797 192 E HN 0.420 nan 8.360 nan 0.000 0.538 193 W N 0.251 121.559 121.300 0.014 0.000 2.780 193 W HA 0.287 4.960 4.660 0.022 0.000 0.272 193 W C 2.159 178.687 176.519 0.015 0.000 1.116 193 W CA -0.111 57.244 57.345 0.016 0.000 1.600 193 W CB 0.181 29.654 29.460 0.021 0.000 1.086 193 W HN -0.094 nan 8.180 nan 0.000 0.584 194 L N -0.467 120.915 121.223 0.265 0.000 2.664 194 L HA 0.388 4.741 4.340 0.022 0.000 0.233 194 L C 1.383 178.310 176.870 0.095 0.000 1.113 194 L CA -0.169 54.768 54.840 0.162 0.000 0.896 194 L CB -0.617 41.522 42.059 0.133 0.000 1.163 194 L HN -0.124 nan 8.230 nan 0.000 0.497 195 G N 0.000 108.845 108.800 0.074 0.000 5.446 195 G HA2 0.000 3.973 3.960 0.022 0.000 0.244 195 G HA3 0.000 3.973 3.960 0.022 0.000 0.244 195 G CA 0.000 45.123 45.100 0.039 0.000 0.502 195 G HN 0.000 nan 8.290 nan 0.000 0.925