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 2zsu_1_F DATA FIRST_RESID 4 DATA SEQUENCE MEFIEWYPRG YGVAFKVKRK ILEEQSEYQK IEVYETEGFG KLLAIDGTVQ DATA SEQUENCE LVTEGEKSYH EPLVHPAMLA HPNPRRVLII GGGDGGAIRE VLKHEEVEEV DATA SEQUENCE IMVEIDKKVI EISAKYIGID GGILEKMLSD KHEKGKLIIG DGVKFIEENS DATA SEQUENCE GFDVIIVDST DPXXXXEMLF SEEFYKNAYR ALNDPGIYVT QAGSVYLFTD DATA SEQUENCE EFLTAYRKMR KVFDKVYYYS FPVIGYASPW AFLVGVKGSI DFMKVDAEKG DATA SEQUENCE KKLGLEYYDP DKHETLFQMP RYIVQML 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 4 M HA 0.000 nan 4.480 nan 0.000 0.227 4 M C 0.000 176.335 176.300 0.059 0.000 1.140 4 M CA 0.000 55.337 55.300 0.062 0.000 0.988 4 M CB 0.000 32.650 32.600 0.084 0.000 1.302 5 E N 3.130 123.354 120.200 0.041 0.000 2.367 5 E HA 0.606 4.958 4.350 0.004 0.000 0.273 5 E C -1.864 174.738 176.600 0.003 0.000 0.903 5 E CA -0.865 55.553 56.400 0.029 0.000 0.764 5 E CB 3.165 32.865 29.700 0.001 0.000 1.252 5 E HN 0.459 nan 8.360 nan 0.000 0.446 6 F N 2.304 122.160 119.950 -0.157 0.000 2.482 6 F HA 0.607 5.136 4.527 0.003 0.000 0.331 6 F C -1.383 174.298 175.800 -0.199 0.000 1.115 6 F CA -0.756 57.101 58.000 -0.239 0.000 0.955 6 F CB 0.826 39.586 39.000 -0.399 0.000 1.136 6 F HN 0.366 nan 8.300 nan 0.000 0.452 7 I N 5.326 125.429 120.570 -0.777 0.000 2.534 7 I HA 0.256 4.428 4.170 0.004 0.000 0.288 7 I C -1.109 174.518 176.117 -0.815 0.000 1.077 7 I CA -0.675 60.221 61.300 -0.673 0.000 1.051 7 I CB 2.133 39.694 38.000 -0.730 0.000 1.234 7 I HN 0.576 nan 8.210 nan 0.000 0.425 8 E N 6.012 125.938 120.200 -0.457 0.000 2.109 8 E HA 0.296 4.648 4.350 0.004 0.000 0.278 8 E C -1.609 174.847 176.600 -0.241 0.000 0.954 8 E CA -0.629 55.629 56.400 -0.237 0.000 0.779 8 E CB 1.037 30.806 29.700 0.116 0.000 1.093 8 E HN 0.399 nan 8.360 nan 0.000 0.401 9 W N 3.511 124.790 121.300 -0.034 0.000 2.376 9 W HA 0.315 4.977 4.660 0.003 0.000 0.322 9 W C -0.402 176.151 176.519 0.056 0.000 1.160 9 W CA -0.417 56.957 57.345 0.047 0.000 1.218 9 W CB 0.714 30.162 29.460 -0.021 0.000 1.205 9 W HN 0.509 nan 8.180 nan 0.000 0.559 10 Y N 1.762 122.265 120.300 0.337 0.000 2.650 10 Y HA 0.465 5.018 4.550 0.004 0.000 0.331 10 Y C -1.694 174.350 175.900 0.241 0.000 1.082 10 Y CA -2.683 55.572 58.100 0.258 0.000 1.171 10 Y CB 0.090 38.725 38.460 0.293 0.000 1.326 10 Y HN 0.145 nan 8.280 nan 0.000 0.513 11 P HA 0.091 nan 4.420 nan 0.000 0.270 11 P C -0.237 177.207 177.300 0.241 0.000 1.227 11 P CA 0.467 63.709 63.100 0.237 0.000 0.788 11 P CB 0.451 32.280 31.700 0.215 0.000 0.926 12 R N 0.197 120.792 120.500 0.157 0.000 3.884 12 R HA -0.190 4.152 4.340 0.004 0.000 0.464 12 R C 1.088 177.480 176.300 0.154 0.000 0.963 12 R CA 1.306 57.486 56.100 0.133 0.000 1.408 12 R CB -2.869 27.512 30.300 0.135 0.000 2.054 12 R HN 0.978 nan 8.270 nan 0.000 0.522 13 G N 0.494 109.414 108.800 0.199 0.000 2.149 13 G HA2 -0.371 3.591 3.960 0.004 0.000 0.235 13 G HA3 -0.371 3.591 3.960 0.004 0.000 0.235 13 G C -0.281 174.864 174.900 0.407 0.000 1.018 13 G CA 0.484 45.697 45.100 0.189 0.000 0.728 13 G HN 0.488 nan 8.290 nan 0.000 0.508 14 Y N 0.868 121.381 120.300 0.355 0.000 2.323 14 Y HA 0.586 5.138 4.550 0.004 0.000 0.331 14 Y C 0.615 176.710 175.900 0.327 0.000 1.092 14 Y CA 0.030 58.303 58.100 0.288 0.000 1.150 14 Y CB 1.587 40.117 38.460 0.117 0.000 1.200 14 Y HN 0.408 nan 8.280 nan 0.000 0.472 15 G N 3.844 112.174 108.800 -0.784 0.000 2.571 15 G HA2 0.543 4.505 3.960 0.004 0.000 0.304 15 G HA3 0.543 4.505 3.960 0.004 0.000 0.304 15 G C -2.083 172.286 174.900 -0.886 0.000 1.314 15 G CA -0.803 43.772 45.100 -0.875 0.000 0.975 15 G HN 0.587 nan 8.290 nan 0.000 0.485 16 V N 1.140 120.767 119.914 -0.479 0.000 2.350 16 V HA 0.681 4.803 4.120 0.004 0.000 0.276 16 V C 0.457 176.288 176.094 -0.438 0.000 1.028 16 V CA -0.459 61.617 62.300 -0.373 0.000 0.860 16 V CB 0.847 32.623 31.823 -0.077 0.000 0.990 16 V HN 1.070 nan 8.190 nan 0.000 0.453 17 A N 5.367 127.845 122.820 -0.569 0.000 2.350 17 A HA 0.951 5.273 4.320 0.004 0.000 0.324 17 A C -1.269 175.958 177.584 -0.595 0.000 1.118 17 A CA -0.387 51.383 52.037 -0.445 0.000 0.783 17 A CB 1.067 19.849 19.000 -0.363 0.000 1.236 17 A HN 0.605 nan 8.150 nan 0.000 0.457 18 F N 1.551 121.444 119.950 -0.095 0.000 2.547 18 F HA 0.383 4.912 4.527 0.004 0.000 0.316 18 F C 0.387 176.163 175.800 -0.041 0.000 1.121 18 F CA -0.700 57.233 58.000 -0.113 0.000 0.911 18 F CB 2.214 41.093 39.000 -0.203 0.000 1.179 18 F HN 0.360 nan 8.300 nan 0.000 0.443 19 K N 2.831 123.345 120.400 0.190 0.000 2.322 19 K HA 0.457 4.779 4.320 0.004 0.000 0.283 19 K C -0.567 176.118 176.600 0.142 0.000 1.042 19 K CA -0.189 56.177 56.287 0.132 0.000 0.958 19 K CB 1.592 34.163 32.500 0.119 0.000 0.984 19 K HN 0.368 nan 8.250 nan 0.000 0.473 20 V N 3.833 123.810 119.914 0.106 0.000 2.581 20 V HA 0.221 4.343 4.120 0.004 0.000 0.303 20 V C 1.171 177.328 176.094 0.105 0.000 1.041 20 V CA -0.594 61.769 62.300 0.105 0.000 0.907 20 V CB 1.918 33.803 31.823 0.104 0.000 0.994 20 V HN 0.707 nan 8.190 nan 0.000 0.442 21 K N 2.676 123.138 120.400 0.104 0.000 2.168 21 K HA 0.243 4.565 4.320 0.004 0.000 0.201 21 K C 0.445 177.098 176.600 0.088 0.000 1.049 21 K CA 0.561 56.898 56.287 0.084 0.000 0.974 21 K CB 0.334 32.875 32.500 0.068 0.000 0.792 21 K HN 0.738 nan 8.250 nan 0.000 0.463 22 R N 0.139 120.706 120.500 0.111 0.000 2.753 22 R HA 0.239 4.581 4.340 0.004 0.000 0.272 22 R C -1.855 174.508 176.300 0.105 0.000 1.034 22 R CA -0.925 55.234 56.100 0.097 0.000 0.869 22 R CB 0.813 31.143 30.300 0.051 0.000 1.264 22 R HN -0.209 nan 8.270 nan 0.000 0.481 23 K N 1.851 122.273 120.400 0.038 0.000 2.258 23 K HA 0.307 4.629 4.320 0.004 0.000 0.284 23 K C 0.394 176.889 176.600 -0.176 0.000 1.051 23 K CA -0.392 55.800 56.287 -0.159 0.000 0.923 23 K CB 0.896 33.269 32.500 -0.213 0.000 1.046 23 K HN 0.616 nan 8.250 nan 0.000 0.474 24 I N 3.601 124.030 120.570 -0.236 0.000 2.585 24 I HA 0.008 4.180 4.170 0.004 0.000 0.254 24 I C 0.118 176.045 176.117 -0.316 0.000 1.129 24 I CA 0.262 61.439 61.300 -0.204 0.000 1.455 24 I CB 0.293 38.202 38.000 -0.151 0.000 1.111 24 I HN 0.476 nan 8.210 nan 0.000 0.433 25 L N -0.160 120.826 121.223 -0.394 0.000 2.612 25 L HA 0.433 4.776 4.340 0.004 0.000 0.256 25 L C -1.368 175.309 176.870 -0.322 0.000 0.949 25 L CA -0.256 54.343 54.840 -0.401 0.000 0.867 25 L CB 2.025 43.699 42.059 -0.642 0.000 1.417 25 L HN -0.022 nan 8.230 nan 0.000 0.414 26 E N 3.214 123.277 120.200 -0.227 0.000 2.302 26 E HA 0.436 4.788 4.350 0.004 0.000 0.263 26 E C -1.743 174.795 176.600 -0.103 0.000 0.897 26 E CA -0.344 55.964 56.400 -0.152 0.000 0.809 26 E CB 1.435 31.063 29.700 -0.120 0.000 1.270 26 E HN 0.698 nan 8.360 nan 0.000 0.410 27 E N 3.070 123.225 120.200 -0.075 0.000 2.340 27 E HA 0.215 4.567 4.350 0.004 0.000 0.273 27 E C -1.535 175.055 176.600 -0.016 0.000 0.891 27 E CA -0.777 55.598 56.400 -0.042 0.000 0.757 27 E CB 2.108 31.787 29.700 -0.035 0.000 1.231 27 E HN 0.317 nan 8.360 nan 0.000 0.439 28 Q N 1.603 121.398 119.800 -0.008 0.000 2.256 28 Q HA 0.396 4.739 4.340 0.004 0.000 0.257 28 Q C -1.100 174.905 176.000 0.008 0.000 0.936 28 Q CA -0.331 55.473 55.803 0.001 0.000 0.903 28 Q CB 1.592 30.327 28.738 -0.006 0.000 1.263 28 Q HN 0.482 nan 8.270 nan 0.000 0.440 29 S N 1.591 117.304 115.700 0.022 0.000 2.739 29 S HA 0.324 4.796 4.470 0.004 0.000 0.306 29 S C 0.708 175.293 174.600 -0.024 0.000 1.115 29 S CA -0.458 57.761 58.200 0.032 0.000 0.985 29 S CB 1.244 64.504 63.200 0.100 0.000 1.133 29 S HN 0.833 nan 8.310 nan 0.000 0.541 30 E N -0.547 119.595 120.200 -0.098 0.000 2.331 30 E HA -0.163 4.189 4.350 0.004 0.000 0.199 30 E C 0.370 176.683 176.600 -0.478 0.000 1.008 30 E CA 1.381 57.585 56.400 -0.326 0.000 0.843 30 E CB -0.094 29.316 29.700 -0.484 0.000 0.761 30 E HN 0.803 nan 8.360 nan 0.000 0.507 31 Y N -0.626 119.678 120.300 0.007 0.000 2.607 31 Y HA 0.195 4.747 4.550 0.004 0.000 0.276 31 Y C 0.799 176.702 175.900 0.005 0.000 1.117 31 Y CA -0.041 58.063 58.100 0.006 0.000 1.273 31 Y CB 0.703 39.168 38.460 0.007 0.000 1.282 31 Y HN -0.017 nan 8.280 nan 0.000 0.514 32 Q N -0.464 119.424 119.800 0.147 0.000 2.756 32 Q HA 0.243 4.585 4.340 0.004 0.000 0.295 32 Q C -1.615 174.421 176.000 0.060 0.000 0.903 32 Q CA -1.119 54.737 55.803 0.088 0.000 0.768 32 Q CB 2.062 30.853 28.738 0.089 0.000 1.472 32 Q HN 0.027 nan 8.270 nan 0.000 0.416 33 K N 1.526 121.952 120.400 0.044 0.000 2.276 33 K HA 0.499 4.821 4.320 0.004 0.000 0.283 33 K C -1.025 175.597 176.600 0.037 0.000 1.044 33 K CA -0.291 56.016 56.287 0.034 0.000 0.944 33 K CB 0.534 33.053 32.500 0.032 0.000 1.012 33 K HN 0.556 nan 8.250 nan 0.000 0.472 34 I N 3.795 124.378 120.570 0.020 0.000 2.406 34 I HA 0.279 4.451 4.170 0.004 0.000 0.290 34 I C -0.567 175.532 176.117 -0.029 0.000 0.999 34 I CA -0.635 60.672 61.300 0.011 0.000 1.124 34 I CB 1.943 39.950 38.000 0.012 0.000 1.289 34 I HN 0.634 nan 8.210 nan 0.000 0.441 35 E N 4.699 124.883 120.200 -0.026 0.000 2.343 35 E HA 0.676 5.028 4.350 0.004 0.000 0.270 35 E C -1.502 175.014 176.600 -0.140 0.000 0.895 35 E CA -0.849 55.480 56.400 -0.120 0.000 0.767 35 E CB 3.481 33.140 29.700 -0.069 0.000 1.248 35 E HN 0.195 nan 8.360 nan 0.000 0.440 36 V N 2.687 122.425 119.914 -0.294 0.000 2.483 36 V HA 0.386 4.508 4.120 0.004 0.000 0.297 36 V C -1.472 174.439 176.094 -0.305 0.000 1.027 36 V CA -0.732 61.444 62.300 -0.206 0.000 0.855 36 V CB 0.722 32.432 31.823 -0.188 0.000 0.995 36 V HN 0.572 nan 8.190 nan 0.000 0.424 37 Y N 1.866 122.099 120.300 -0.111 0.000 2.468 37 Y HA 0.625 5.177 4.550 0.004 0.000 0.342 37 Y C 0.184 176.035 175.900 -0.082 0.000 1.021 37 Y CA -1.011 57.038 58.100 -0.086 0.000 1.079 37 Y CB 1.839 40.239 38.460 -0.099 0.000 1.226 37 Y HN 0.641 nan 8.280 nan 0.000 0.460 38 E N 1.975 122.249 120.200 0.124 0.000 2.046 38 E HA 0.262 4.614 4.350 0.004 0.000 0.279 38 E C -0.479 176.170 176.600 0.081 0.000 0.989 38 E CA -0.559 55.883 56.400 0.070 0.000 0.798 38 E CB 0.405 30.139 29.700 0.057 0.000 1.086 38 E HN 0.630 nan 8.360 nan 0.000 0.399 39 T N 1.111 115.693 114.554 0.046 0.000 2.847 39 T HA 0.241 4.593 4.350 0.004 0.000 0.279 39 T C 0.991 175.752 174.700 0.102 0.000 0.984 39 T CA -0.486 61.652 62.100 0.064 0.000 0.988 39 T CB 1.253 70.131 68.868 0.017 0.000 1.040 39 T HN 0.436 nan 8.240 nan 0.000 0.528 40 E N 0.707 120.994 120.200 0.145 0.000 2.046 40 E HA 0.134 4.486 4.350 0.004 0.000 0.190 40 E C 1.771 178.434 176.600 0.105 0.000 0.982 40 E CA 1.540 58.013 56.400 0.122 0.000 0.800 40 E CB -0.644 29.136 29.700 0.133 0.000 0.756 40 E HN 0.916 nan 8.360 nan 0.000 0.449 41 G N -2.087 106.820 108.800 0.177 0.000 4.165 41 G HA2 0.149 4.112 3.960 0.004 0.000 0.287 41 G HA3 0.149 4.112 3.960 0.004 0.000 0.287 41 G C -0.198 174.521 174.900 -0.302 0.000 1.019 41 G CA -0.314 44.762 45.100 -0.040 0.000 0.806 41 G HN 0.116 nan 8.290 nan 0.000 0.447 42 F N 0.721 120.673 119.950 0.004 0.000 2.815 42 F HA 0.456 4.985 4.527 0.003 0.000 0.335 42 F C 1.397 177.144 175.800 -0.090 0.000 1.179 42 F CA -0.328 57.646 58.000 -0.042 0.000 1.204 42 F CB 0.842 39.781 39.000 -0.102 0.000 1.050 42 F HN 0.345 nan 8.300 nan 0.000 0.510 43 G N 1.314 110.149 108.800 0.058 0.000 2.569 43 G HA2 -0.276 3.687 3.960 0.004 0.000 0.259 43 G HA3 -0.276 3.687 3.960 0.004 0.000 0.259 43 G C -0.172 174.730 174.900 0.004 0.000 1.263 43 G CA -0.694 44.422 45.100 0.025 0.000 0.928 43 G HN 0.215 nan 8.290 nan 0.000 0.572 44 K N -0.026 120.371 120.400 -0.005 0.000 2.276 44 K HA 0.547 4.870 4.320 0.004 0.000 0.283 44 K C 0.032 176.584 176.600 -0.079 0.000 1.044 44 K CA -0.422 55.855 56.287 -0.017 0.000 0.944 44 K CB 1.711 34.219 32.500 0.014 0.000 1.012 44 K HN 0.510 nan 8.250 nan 0.000 0.472 45 L N 4.915 126.068 121.223 -0.116 0.000 2.287 45 L HA 0.327 4.669 4.340 0.004 0.000 0.287 45 L C -1.249 175.546 176.870 -0.124 0.000 1.022 45 L CA -1.135 53.562 54.840 -0.238 0.000 0.814 45 L CB 0.809 42.587 42.059 -0.469 0.000 1.217 45 L HN 0.504 nan 8.230 nan 0.000 0.420 46 L N 5.955 127.104 121.223 -0.123 0.000 2.257 46 L HA 0.698 5.040 4.340 0.004 0.000 0.290 46 L C -0.336 176.497 176.870 -0.062 0.000 1.044 46 L CA 0.093 54.901 54.840 -0.053 0.000 0.810 46 L CB 1.194 43.242 42.059 -0.019 0.000 1.193 46 L HN 0.672 nan 8.230 nan 0.000 0.425 47 A N 6.425 129.249 122.820 0.007 0.000 2.342 47 A HA 0.801 5.123 4.320 0.004 0.000 0.323 47 A C -1.022 176.611 177.584 0.082 0.000 1.125 47 A CA -0.573 51.502 52.037 0.064 0.000 0.785 47 A CB 0.850 19.989 19.000 0.231 0.000 1.221 47 A HN 0.541 nan 8.150 nan 0.000 0.463 48 I N 2.332 122.943 120.570 0.068 0.000 2.382 48 I HA 0.279 4.451 4.170 0.004 0.000 0.285 48 I C -0.455 175.695 176.117 0.056 0.000 1.007 48 I CA -0.113 61.218 61.300 0.051 0.000 1.142 48 I CB 0.813 38.827 38.000 0.025 0.000 1.289 48 I HN 0.743 nan 8.210 nan 0.000 0.453 49 D N 5.499 125.936 120.400 0.062 0.000 2.686 49 D HA -0.189 4.453 4.640 0.004 0.000 0.235 49 D C 1.339 177.674 176.300 0.058 0.000 1.160 49 D CA 1.517 55.547 54.000 0.050 0.000 0.645 49 D CB -0.715 40.100 40.800 0.026 0.000 1.039 49 D HN 1.144 nan 8.370 nan 0.000 0.423 50 G N -0.740 108.130 108.800 0.116 0.000 2.189 50 G HA2 -0.323 3.639 3.960 0.004 0.000 0.267 50 G HA3 -0.323 3.639 3.960 0.004 0.000 0.267 50 G C 0.483 175.483 174.900 0.167 0.000 0.975 50 G CA 1.270 46.444 45.100 0.123 0.000 0.644 50 G HN 1.086 nan 8.290 nan 0.000 0.537 51 T N -2.034 112.603 114.554 0.138 0.000 2.855 51 T HA 0.672 5.024 4.350 0.004 0.000 0.281 51 T C 0.114 174.884 174.700 0.118 0.000 1.007 51 T CA -0.374 61.782 62.100 0.093 0.000 1.009 51 T CB 2.530 71.364 68.868 -0.057 0.000 0.983 51 T HN 0.751 nan 8.240 nan 0.000 0.455 52 V N 3.747 123.731 119.914 0.116 0.000 2.479 52 V HA 0.130 4.253 4.120 0.004 0.000 0.281 52 V C 1.422 177.527 176.094 0.018 0.000 1.031 52 V CA 0.033 62.342 62.300 0.015 0.000 1.038 52 V CB 0.670 32.537 31.823 0.074 0.000 0.981 52 V HN 1.054 nan 8.190 nan 0.000 0.478 53 Q N 5.093 124.885 119.800 -0.014 0.000 2.226 53 Q HA 0.260 4.602 4.340 0.004 0.000 0.199 53 Q C -0.030 175.982 176.000 0.020 0.000 0.945 53 Q CA 1.010 56.817 55.803 0.006 0.000 0.861 53 Q CB 0.353 29.092 28.738 0.002 0.000 0.953 53 Q HN 0.795 nan 8.270 nan 0.000 0.490 54 L N -3.482 117.698 121.223 -0.071 0.000 3.002 54 L HA 0.626 4.969 4.340 0.004 0.000 0.267 54 L C -1.432 175.319 176.870 -0.200 0.000 0.997 54 L CA -1.289 53.460 54.840 -0.152 0.000 0.961 54 L CB 1.356 43.390 42.059 -0.040 0.000 1.502 54 L HN -0.163 nan 8.230 nan 0.000 0.408 55 V N -2.414 117.375 119.914 -0.209 0.000 2.588 55 V HA 0.627 4.749 4.120 0.004 0.000 0.304 55 V C 1.204 177.262 176.094 -0.060 0.000 1.042 55 V CA 0.326 62.505 62.300 -0.202 0.000 0.877 55 V CB 0.951 32.605 31.823 -0.282 0.000 0.996 55 V HN 1.187 nan 8.190 nan 0.000 0.425 56 T N 0.247 114.787 114.554 -0.024 0.000 2.759 56 T HA -0.121 4.232 4.350 0.004 0.000 0.269 56 T C 0.646 175.376 174.700 0.049 0.000 1.042 56 T CA 1.589 63.703 62.100 0.022 0.000 1.140 56 T CB -0.413 68.468 68.868 0.022 0.000 0.864 56 T HN 0.795 nan 8.240 nan 0.000 0.455 57 E N 1.117 121.355 120.200 0.063 0.000 2.069 57 E HA 0.491 4.843 4.350 0.004 0.000 0.254 57 E C 0.753 177.441 176.600 0.146 0.000 1.088 57 E CA -0.111 56.339 56.400 0.084 0.000 1.017 57 E CB 0.156 29.872 29.700 0.028 0.000 1.226 57 E HN 0.649 nan 8.360 nan 0.000 0.458 58 G N 2.635 111.503 108.800 0.113 0.000 3.254 58 G HA2 -0.221 3.741 3.960 0.004 0.000 0.219 58 G HA3 -0.221 3.741 3.960 0.004 0.000 0.219 58 G C 0.935 175.760 174.900 -0.124 0.000 0.964 58 G CA 0.013 45.145 45.100 0.054 0.000 0.823 58 G HN 0.450 nan 8.290 nan 0.000 0.579 59 E N 1.930 122.097 120.200 -0.056 0.000 2.209 59 E HA -0.018 4.334 4.350 0.004 0.000 0.196 59 E C 1.859 178.434 176.600 -0.042 0.000 0.993 59 E CA 1.536 57.893 56.400 -0.071 0.000 0.819 59 E CB -0.326 29.431 29.700 0.096 0.000 0.745 59 E HN 0.487 nan 8.360 nan 0.000 0.477 60 K N 0.668 121.068 120.400 -0.000 0.000 2.209 60 K HA -0.080 4.242 4.320 0.004 0.000 0.204 60 K C 2.091 178.563 176.600 -0.213 0.000 1.048 60 K CA 1.306 57.622 56.287 0.049 0.000 0.940 60 K CB -0.201 32.452 32.500 0.256 0.000 0.729 60 K HN 0.347 nan 8.250 nan 0.000 0.451 61 S N -0.271 115.014 115.700 -0.691 0.000 2.547 61 S HA -0.153 4.319 4.470 0.004 0.000 0.235 61 S C 1.661 176.131 174.600 -0.217 0.000 0.980 61 S CA 0.554 58.334 58.200 -0.701 0.000 0.941 61 S CB -0.214 62.500 63.200 -0.810 0.000 0.763 61 S HN 0.444 nan 8.310 nan 0.000 0.532 62 Y N 1.423 121.502 120.300 -0.369 0.000 2.472 62 Y HA 0.301 4.853 4.550 0.003 0.000 0.288 62 Y C 1.997 177.760 175.900 -0.228 0.000 1.154 62 Y CA 0.719 58.643 58.100 -0.294 0.000 1.238 62 Y CB -0.529 37.612 38.460 -0.532 0.000 1.287 62 Y HN 0.309 nan 8.280 nan 0.000 0.524 63 H N 0.025 118.959 119.070 -0.227 0.000 2.457 63 H HA -0.068 4.490 4.556 0.004 0.000 0.294 63 H C 1.883 177.039 175.328 -0.287 0.000 1.064 63 H CA 1.614 57.479 56.048 -0.305 0.000 1.330 63 H CB 0.204 29.904 29.762 -0.103 0.000 1.395 63 H HN 0.461 nan 8.280 nan 0.000 0.541 64 E N 0.333 120.477 120.200 -0.094 0.000 2.015 64 E HA -0.099 4.254 4.350 0.004 0.000 0.191 64 E C -0.553 175.898 176.600 -0.248 0.000 0.991 64 E CA 0.880 57.275 56.400 -0.007 0.000 0.802 64 E CB -0.626 29.165 29.700 0.152 0.000 0.759 64 E HN 0.469 nan 8.360 nan 0.000 0.447 65 P HA -0.135 nan 4.420 nan 0.000 0.223 65 P C 1.559 178.455 177.300 -0.674 0.000 1.151 65 P CA 0.874 63.501 63.100 -0.789 0.000 0.787 65 P CB 0.118 31.151 31.700 -1.111 0.000 0.788 66 L N -0.509 120.375 121.223 -0.567 0.000 2.072 66 L HA -0.041 4.301 4.340 0.004 0.000 0.205 66 L C 2.238 178.960 176.870 -0.247 0.000 1.079 66 L CA 1.655 56.279 54.840 -0.361 0.000 0.752 66 L CB -0.840 40.996 42.059 -0.371 0.000 0.906 66 L HN -0.235 nan 8.230 nan 0.000 0.436 67 V N -1.199 118.523 119.914 -0.320 0.000 2.436 67 V HA -0.097 4.025 4.120 0.004 0.000 0.240 67 V C 2.503 178.417 176.094 -0.301 0.000 1.040 67 V CA 1.079 63.181 62.300 -0.330 0.000 1.052 67 V CB -0.758 30.801 31.823 -0.441 0.000 0.707 67 V HN 0.440 nan 8.190 nan 0.000 0.469 68 H N 0.094 119.127 119.070 -0.061 0.000 2.387 68 H HA -0.047 4.511 4.556 0.003 0.000 0.299 68 H C -0.191 175.112 175.328 -0.043 0.000 1.090 68 H CA 1.591 57.665 56.048 0.043 0.000 1.332 68 H CB -1.742 28.155 29.762 0.225 0.000 1.386 68 H HN 0.391 nan 8.280 nan 0.000 0.516 69 P HA -0.102 nan 4.420 nan 0.000 0.215 69 P C 1.609 178.970 177.300 0.103 0.000 1.153 69 P CA 1.928 64.926 63.100 -0.169 0.000 0.853 69 P CB -0.046 31.408 31.700 -0.411 0.000 0.788 70 A N -0.894 122.005 122.820 0.131 0.000 1.855 70 A HA -0.174 4.148 4.320 0.004 0.000 0.215 70 A C 2.129 179.744 177.584 0.052 0.000 1.191 70 A CA 1.779 53.896 52.037 0.134 0.000 0.613 70 A CB -1.480 17.524 19.000 0.007 0.000 0.829 70 A HN 0.014 nan 8.150 nan 0.000 0.442 71 M N -0.386 119.175 119.600 -0.065 0.000 2.149 71 M HA -0.092 4.390 4.480 0.004 0.000 0.261 71 M C 1.968 178.218 176.300 -0.084 0.000 1.064 71 M CA 1.330 56.502 55.300 -0.214 0.000 1.102 71 M CB -1.253 30.950 32.600 -0.662 0.000 1.369 71 M HN 0.378 nan 8.290 nan 0.000 0.408 72 L N -0.902 120.340 121.223 0.032 0.000 2.492 72 L HA -0.007 4.335 4.340 0.004 0.000 0.223 72 L C 2.293 179.169 176.870 0.009 0.000 1.132 72 L CA 0.238 55.120 54.840 0.069 0.000 0.850 72 L CB -0.515 41.599 42.059 0.093 0.000 0.966 72 L HN 0.207 nan 8.230 nan 0.000 0.454 73 A N -2.275 120.562 122.820 0.029 0.000 2.220 73 A HA -0.014 4.308 4.320 0.004 0.000 0.211 73 A C 0.916 178.541 177.584 0.069 0.000 1.176 73 A CA 0.012 52.063 52.037 0.024 0.000 0.834 73 A CB -0.224 18.840 19.000 0.106 0.000 0.868 73 A HN 0.268 nan 8.150 nan 0.000 0.488 74 H N 1.108 120.188 119.070 0.017 0.000 2.580 74 H HA 0.224 4.783 4.556 0.003 0.000 0.322 74 H C -1.729 173.609 175.328 0.016 0.000 1.082 74 H CA -1.423 54.638 56.048 0.022 0.000 1.383 74 H CB 1.664 31.434 29.762 0.014 0.000 1.450 74 H HN 0.089 nan 8.280 nan 0.000 0.505 75 P HA -0.069 nan 4.420 nan 0.000 0.226 75 P C -0.233 177.136 177.300 0.114 0.000 1.153 75 P CA 0.882 63.969 63.100 -0.022 0.000 0.777 75 P CB 0.756 32.395 31.700 -0.102 0.000 0.794 76 N N -0.635 118.280 118.700 0.358 0.000 3.111 76 N HA 0.093 4.835 4.740 0.004 0.000 0.200 76 N C -2.949 172.719 175.510 0.263 0.000 1.464 76 N CA -0.769 52.444 53.050 0.272 0.000 0.758 76 N CB 1.272 39.858 38.487 0.166 0.000 1.548 76 N HN -0.126 nan 8.380 nan 0.000 0.595 77 P HA 0.178 nan 4.420 nan 0.000 0.238 77 P C 0.119 177.373 177.300 -0.076 0.000 1.794 77 P CA -0.134 62.840 63.100 -0.210 0.000 1.088 77 P CB 0.185 31.762 31.700 -0.205 0.000 1.923 78 R N 1.160 121.637 120.500 -0.039 0.000 2.090 78 R HA 0.080 4.422 4.340 0.004 0.000 0.219 78 R C 1.193 177.501 176.300 0.013 0.000 1.100 78 R CA 0.565 56.669 56.100 0.007 0.000 0.991 78 R CB 0.202 30.516 30.300 0.023 0.000 0.893 78 R HN 0.235 nan 8.270 nan 0.000 0.443 79 R N 1.214 121.718 120.500 0.006 0.000 2.337 79 R HA 0.309 4.651 4.340 0.004 0.000 0.319 79 R C -1.495 174.889 176.300 0.141 0.000 0.954 79 R CA -0.252 55.888 56.100 0.066 0.000 0.840 79 R CB 1.366 31.677 30.300 0.019 0.000 1.164 79 R HN -0.146 nan 8.270 nan 0.000 0.472 80 V N 5.429 125.436 119.914 0.155 0.000 2.628 80 V HA 0.477 4.599 4.120 0.004 0.000 0.306 80 V C -0.927 175.223 176.094 0.094 0.000 1.045 80 V CA -0.996 61.372 62.300 0.113 0.000 0.905 80 V CB 1.781 33.604 31.823 0.001 0.000 0.997 80 V HN 0.598 nan 8.190 nan 0.000 0.436 81 L N 5.676 126.845 121.223 -0.090 0.000 2.325 81 L HA 0.666 5.008 4.340 0.004 0.000 0.281 81 L C -0.788 175.944 176.870 -0.229 0.000 1.004 81 L CA 0.122 54.744 54.840 -0.362 0.000 0.823 81 L CB 1.205 42.660 42.059 -1.007 0.000 1.236 81 L HN 0.545 nan 8.230 nan 0.000 0.415 82 I N 6.320 126.767 120.570 -0.204 0.000 2.378 82 I HA 0.378 4.550 4.170 0.004 0.000 0.291 82 I C -0.466 175.561 176.117 -0.149 0.000 0.992 82 I CA -0.475 60.742 61.300 -0.139 0.000 1.154 82 I CB 1.698 39.630 38.000 -0.112 0.000 1.315 82 I HN 0.509 nan 8.210 nan 0.000 0.448 83 I N 6.453 126.975 120.570 -0.081 0.000 2.307 83 I HA 0.468 4.640 4.170 0.004 0.000 0.287 83 I C 0.868 176.968 176.117 -0.028 0.000 1.054 83 I CA 0.181 61.447 61.300 -0.057 0.000 1.218 83 I CB 0.647 38.668 38.000 0.035 0.000 1.398 83 I HN 0.965 nan 8.210 nan 0.000 0.475 84 G N 4.315 113.081 108.800 -0.056 0.000 2.846 84 G HA2 -0.067 3.895 3.960 0.004 0.000 0.225 84 G HA3 -0.067 3.895 3.960 0.004 0.000 0.225 84 G C 0.633 175.517 174.900 -0.025 0.000 1.285 84 G CA -0.005 45.078 45.100 -0.028 0.000 1.055 84 G HN 1.274 nan 8.290 nan 0.000 0.579 85 G N 0.082 108.896 108.800 0.022 0.000 2.258 85 G HA2 0.123 4.085 3.960 0.004 0.000 0.274 85 G HA3 0.123 4.085 3.960 0.004 0.000 0.274 85 G C 2.043 176.935 174.900 -0.013 0.000 1.021 85 G CA 1.367 46.476 45.100 0.014 0.000 0.798 85 G HN 2.317 nan 8.290 nan 0.000 0.507 86 G N 0.801 109.601 108.800 -0.001 0.000 2.475 86 G HA2 -0.134 3.828 3.960 0.004 0.000 0.220 86 G HA3 -0.134 3.828 3.960 0.004 0.000 0.220 86 G C 1.259 176.156 174.900 -0.005 0.000 1.125 86 G CA 1.618 46.712 45.100 -0.010 0.000 0.755 86 G HN 0.879 nan 8.290 nan 0.000 0.565 87 D N -1.356 119.052 120.400 0.013 0.000 2.348 87 D HA 0.250 4.892 4.640 0.004 0.000 0.216 87 D C 1.843 178.117 176.300 -0.044 0.000 0.970 87 D CA 0.963 54.968 54.000 0.008 0.000 0.889 87 D CB -0.327 40.508 40.800 0.058 0.000 0.912 87 D HN 0.477 nan 8.370 nan 0.000 0.524 88 G N -0.660 108.092 108.800 -0.081 0.000 2.179 88 G HA2 -0.283 3.679 3.960 0.004 0.000 0.260 88 G HA3 -0.283 3.679 3.960 0.004 0.000 0.260 88 G C 1.163 175.938 174.900 -0.209 0.000 0.977 88 G CA 0.307 45.336 45.100 -0.118 0.000 0.641 88 G HN 0.636 nan 8.290 nan 0.000 0.533 89 G N 0.609 109.174 108.800 -0.392 0.000 2.404 89 G HA2 0.248 4.210 3.960 0.004 0.000 0.215 89 G HA3 0.248 4.210 3.960 0.004 0.000 0.215 89 G C 2.010 176.528 174.900 -0.637 0.000 1.174 89 G CA 2.606 47.204 45.100 -0.836 0.000 0.780 89 G HN 1.533 nan 8.290 nan 0.000 0.537 90 A N 0.696 123.249 122.820 -0.445 0.000 1.858 90 A HA 0.023 4.345 4.320 0.004 0.000 0.216 90 A C 2.394 179.892 177.584 -0.144 0.000 1.190 90 A CA 1.447 53.379 52.037 -0.175 0.000 0.617 90 A CB -0.521 18.444 19.000 -0.058 0.000 0.827 90 A HN 0.380 nan 8.150 nan 0.000 0.443 91 I N -0.912 119.577 120.570 -0.134 0.000 2.361 91 I HA -0.244 3.928 4.170 0.004 0.000 0.251 91 I C 2.623 178.694 176.117 -0.077 0.000 1.133 91 I CA 1.451 62.686 61.300 -0.107 0.000 1.413 91 I CB -0.163 37.759 38.000 -0.129 0.000 1.073 91 I HN 0.404 nan 8.210 nan 0.000 0.424 92 R N 0.539 120.986 120.500 -0.088 0.000 2.073 92 R HA -0.194 4.148 4.340 0.004 0.000 0.234 92 R C 2.093 178.404 176.300 0.019 0.000 1.134 92 R CA 1.580 57.659 56.100 -0.035 0.000 0.952 92 R CB -0.114 30.156 30.300 -0.051 0.000 0.850 92 R HN 0.340 nan 8.270 nan 0.000 0.433 93 E N 0.228 120.429 120.200 0.003 0.000 2.047 93 E HA -0.133 4.219 4.350 0.004 0.000 0.191 93 E C 2.141 178.839 176.600 0.163 0.000 0.987 93 E CA 1.137 57.585 56.400 0.081 0.000 0.799 93 E CB -0.417 29.198 29.700 -0.142 0.000 0.752 93 E HN 0.182 nan 8.360 nan 0.000 0.449 94 V N 1.776 121.721 119.914 0.053 0.000 2.324 94 V HA -0.243 3.879 4.120 0.004 0.000 0.250 94 V C 2.467 178.678 176.094 0.195 0.000 1.060 94 V CA 1.435 63.803 62.300 0.114 0.000 1.042 94 V CB -0.518 31.302 31.823 -0.005 0.000 0.650 94 V HN 0.235 nan 8.190 nan 0.000 0.450 95 L N -0.608 120.686 121.223 0.119 0.000 2.549 95 L HA -0.112 4.230 4.340 0.004 0.000 0.229 95 L C 2.310 179.248 176.870 0.114 0.000 1.158 95 L CA 1.023 55.933 54.840 0.117 0.000 0.842 95 L CB -0.466 41.652 42.059 0.099 0.000 0.952 95 L HN 0.352 nan 8.230 nan 0.000 0.452 96 K N -1.208 119.269 120.400 0.129 0.000 2.296 96 K HA -0.000 4.322 4.320 0.004 0.000 0.200 96 K C 0.292 176.835 176.600 -0.095 0.000 1.048 96 K CA 0.327 56.621 56.287 0.011 0.000 0.966 96 K CB 0.097 32.592 32.500 -0.008 0.000 0.754 96 K HN 0.361 nan 8.250 nan 0.000 0.466 97 H N 1.878 120.998 119.070 0.083 0.000 2.846 97 H HA 0.005 4.563 4.556 0.003 0.000 0.278 97 H C 0.760 176.116 175.328 0.047 0.000 1.117 97 H CA 0.134 56.220 56.048 0.064 0.000 1.406 97 H CB 0.859 30.668 29.762 0.077 0.000 1.445 97 H HN 0.342 nan 8.280 nan 0.000 0.469 98 E N 2.205 122.462 120.200 0.096 0.000 2.331 98 E HA -0.210 4.142 4.350 0.004 0.000 0.199 98 E C 0.543 177.192 176.600 0.082 0.000 1.008 98 E CA 1.174 57.617 56.400 0.071 0.000 0.843 98 E CB 0.071 29.792 29.700 0.036 0.000 0.761 98 E HN 0.545 nan 8.360 nan 0.000 0.507 99 E N 1.060 121.324 120.200 0.107 0.000 2.274 99 E HA -0.005 4.347 4.350 0.004 0.000 0.194 99 E C 0.226 176.870 176.600 0.073 0.000 0.996 99 E CA 0.335 56.786 56.400 0.085 0.000 0.840 99 E CB 0.162 29.919 29.700 0.094 0.000 0.772 99 E HN 0.045 nan 8.360 nan 0.000 0.491 100 V N 2.337 122.303 119.914 0.088 0.000 2.540 100 V HA -0.087 4.035 4.120 0.004 0.000 0.297 100 V C 1.091 177.224 176.094 0.065 0.000 1.024 100 V CA 0.777 63.119 62.300 0.071 0.000 1.105 100 V CB 0.800 32.675 31.823 0.088 0.000 0.938 100 V HN 0.214 nan 8.190 nan 0.000 0.482 101 E N 3.155 123.388 120.200 0.055 0.000 2.290 101 E HA 0.127 4.479 4.350 0.004 0.000 0.199 101 E C 0.421 177.059 176.600 0.064 0.000 0.912 101 E CA 0.246 56.678 56.400 0.052 0.000 0.924 101 E CB 0.707 30.430 29.700 0.039 0.000 0.901 101 E HN 0.911 nan 8.360 nan 0.000 0.487 102 E N 0.337 120.578 120.200 0.068 0.000 2.335 102 E HA 0.425 4.777 4.350 0.004 0.000 0.280 102 E C -1.426 175.226 176.600 0.086 0.000 0.918 102 E CA -0.653 55.795 56.400 0.080 0.000 0.765 102 E CB 2.176 31.923 29.700 0.078 0.000 1.218 102 E HN -0.183 nan 8.360 nan 0.000 0.425 103 V N 4.341 124.295 119.914 0.067 0.000 2.487 103 V HA 0.428 4.551 4.120 0.004 0.000 0.298 103 V C -0.240 175.868 176.094 0.023 0.000 1.028 103 V CA -0.655 61.668 62.300 0.039 0.000 0.860 103 V CB 1.475 33.288 31.823 -0.017 0.000 0.991 103 V HN 0.688 nan 8.190 nan 0.000 0.427 104 I N 5.347 125.936 120.570 0.031 0.000 2.328 104 I HA 0.447 4.619 4.170 0.004 0.000 0.287 104 I C -0.128 175.885 176.117 -0.172 0.000 1.012 104 I CA -0.123 61.158 61.300 -0.031 0.000 1.195 104 I CB 1.354 39.400 38.000 0.077 0.000 1.350 104 I HN 0.557 nan 8.210 nan 0.000 0.464 105 M N 7.683 127.181 119.600 -0.169 0.000 2.088 105 M HA 0.431 4.913 4.480 0.004 0.000 0.346 105 M C -1.377 174.786 176.300 -0.229 0.000 1.111 105 M CA -0.568 54.620 55.300 -0.188 0.000 1.017 105 M CB 1.078 33.595 32.600 -0.138 0.000 1.568 105 M HN 0.282 nan 8.290 nan 0.000 0.445 106 V N 4.411 124.153 119.914 -0.287 0.000 2.293 106 V HA 0.368 4.490 4.120 0.004 0.000 0.275 106 V C -0.532 175.456 176.094 -0.176 0.000 1.021 106 V CA -0.585 61.541 62.300 -0.290 0.000 0.815 106 V CB 0.883 32.423 31.823 -0.472 0.000 1.025 106 V HN 0.775 nan 8.190 nan 0.000 0.448 107 E N 3.349 123.469 120.200 -0.133 0.000 2.171 107 E HA 0.427 4.779 4.350 0.004 0.000 0.271 107 E C 0.335 176.859 176.600 -0.127 0.000 0.916 107 E CA -0.457 55.876 56.400 -0.113 0.000 0.774 107 E CB 1.835 31.485 29.700 -0.083 0.000 1.128 107 E HN 0.526 nan 8.360 nan 0.000 0.403 108 I N 2.405 122.861 120.570 -0.190 0.000 2.876 108 I HA 0.072 4.244 4.170 0.004 0.000 0.264 108 I C -0.005 175.887 176.117 -0.376 0.000 1.204 108 I CA 0.552 61.674 61.300 -0.297 0.000 1.485 108 I CB 0.529 38.255 38.000 -0.456 0.000 1.103 108 I HN 0.419 nan 8.210 nan 0.000 0.446 109 D N 1.307 121.543 120.400 -0.274 0.000 2.472 109 D HA 0.055 4.697 4.640 0.004 0.000 0.234 109 D C 0.842 177.141 176.300 -0.002 0.000 1.088 109 D CA -0.148 53.791 54.000 -0.101 0.000 0.882 109 D CB 1.345 42.111 40.800 -0.057 0.000 1.037 109 D HN 0.087 nan 8.370 nan 0.000 0.520 110 K N 2.944 123.368 120.400 0.040 0.000 2.209 110 K HA -0.134 4.189 4.320 0.004 0.000 0.204 110 K C 1.536 178.163 176.600 0.045 0.000 1.048 110 K CA 0.851 57.159 56.287 0.035 0.000 0.940 110 K CB 0.339 32.867 32.500 0.047 0.000 0.729 110 K HN 0.110 nan 8.250 nan 0.000 0.451 111 K N 0.466 120.908 120.400 0.069 0.000 2.063 111 K HA -0.133 4.189 4.320 0.004 0.000 0.208 111 K C 2.059 178.695 176.600 0.059 0.000 1.048 111 K CA 1.273 57.601 56.287 0.068 0.000 0.928 111 K CB -0.543 32.005 32.500 0.080 0.000 0.713 111 K HN 0.064 nan 8.250 nan 0.000 0.442 112 V N 1.902 121.845 119.914 0.049 0.000 2.332 112 V HA -0.249 3.873 4.120 0.004 0.000 0.248 112 V C 2.361 178.476 176.094 0.035 0.000 1.055 112 V CA 1.632 63.956 62.300 0.040 0.000 1.038 112 V CB -0.441 31.397 31.823 0.025 0.000 0.651 112 V HN 0.216 nan 8.190 nan 0.000 0.450 113 I N -0.225 120.358 120.570 0.021 0.000 2.202 113 I HA -0.219 3.953 4.170 0.004 0.000 0.242 113 I C 2.543 178.670 176.117 0.018 0.000 1.091 113 I CA 1.645 62.951 61.300 0.010 0.000 1.368 113 I CB -0.489 37.509 38.000 -0.004 0.000 1.058 113 I HN 0.364 nan 8.210 nan 0.000 0.410 114 E N 1.001 121.218 120.200 0.029 0.000 2.077 114 E HA -0.180 4.172 4.350 0.004 0.000 0.193 114 E C 2.304 178.935 176.600 0.051 0.000 0.989 114 E CA 1.232 57.650 56.400 0.029 0.000 0.800 114 E CB -0.066 29.658 29.700 0.039 0.000 0.746 114 E HN 0.499 nan 8.360 nan 0.000 0.452 115 I N 0.865 121.496 120.570 0.100 0.000 2.202 115 I HA -0.239 3.933 4.170 0.004 0.000 0.242 115 I C 2.411 178.627 176.117 0.165 0.000 1.091 115 I CA 0.800 62.224 61.300 0.207 0.000 1.368 115 I CB -0.197 37.904 38.000 0.169 0.000 1.058 115 I HN -0.015 nan 8.210 nan 0.000 0.410 116 S N 0.844 116.596 115.700 0.087 0.000 2.383 116 S HA -0.198 4.274 4.470 0.004 0.000 0.229 116 S C 2.249 176.860 174.600 0.019 0.000 1.030 116 S CA 1.385 59.619 58.200 0.057 0.000 1.002 116 S CB -0.400 62.819 63.200 0.032 0.000 0.829 116 S HN 0.546 nan 8.310 nan 0.000 0.467 117 A N 1.394 124.211 122.820 -0.004 0.000 1.877 117 A HA -0.144 4.178 4.320 0.004 0.000 0.216 117 A C 2.058 179.587 177.584 -0.093 0.000 1.186 117 A CA 1.840 53.854 52.037 -0.038 0.000 0.620 117 A CB -0.392 18.587 19.000 -0.035 0.000 0.822 117 A HN 0.471 nan 8.150 nan 0.000 0.443 118 K N -2.553 117.746 120.400 -0.168 0.000 2.202 118 K HA 0.010 4.332 4.320 0.004 0.000 0.201 118 K C 1.217 177.503 176.600 -0.524 0.000 1.051 118 K CA 0.843 56.890 56.287 -0.400 0.000 0.977 118 K CB 0.000 32.122 32.500 -0.631 0.000 0.792 118 K HN 0.525 nan 8.250 nan 0.000 0.469 119 Y N -0.388 119.905 120.300 -0.012 0.000 2.462 119 Y HA 0.151 4.703 4.550 0.003 0.000 0.253 119 Y C 1.611 177.502 175.900 -0.015 0.000 1.095 119 Y CA -0.292 57.798 58.100 -0.016 0.000 1.283 119 Y CB 0.560 39.005 38.460 -0.024 0.000 1.138 119 Y HN -0.013 nan 8.280 nan 0.000 0.522 120 I N -1.358 119.269 120.570 0.094 0.000 2.900 120 I HA 0.251 4.423 4.170 0.004 0.000 0.251 120 I C 1.811 177.944 176.117 0.026 0.000 1.102 120 I CA 1.334 62.669 61.300 0.058 0.000 1.457 120 I CB -1.167 36.863 38.000 0.050 0.000 1.285 120 I HN 0.172 nan 8.210 nan 0.000 0.459 121 G N 2.526 111.329 108.800 0.006 0.000 2.221 121 G HA2 -0.254 3.709 3.960 0.004 0.000 0.265 121 G HA3 -0.254 3.709 3.960 0.004 0.000 0.265 121 G C 0.921 175.823 174.900 0.003 0.000 1.041 121 G CA 0.729 45.826 45.100 -0.005 0.000 0.807 121 G HN 0.609 nan 8.290 nan 0.000 0.502 122 I N -2.604 117.969 120.570 0.005 0.000 3.603 122 I HA 0.173 4.345 4.170 0.004 0.000 0.297 122 I C 1.769 177.880 176.117 -0.011 0.000 1.269 122 I CA 0.835 62.139 61.300 0.007 0.000 1.361 122 I CB -0.022 37.989 38.000 0.020 0.000 1.063 122 I HN 0.149 nan 8.210 nan 0.000 0.448 123 D N 1.837 122.224 120.400 -0.021 0.000 2.363 123 D HA -0.039 4.604 4.640 0.004 0.000 0.226 123 D C 1.582 177.877 176.300 -0.010 0.000 1.020 123 D CA 0.721 54.702 54.000 -0.031 0.000 0.892 123 D CB -0.136 40.642 40.800 -0.038 0.000 0.900 123 D HN 0.492 nan 8.370 nan 0.000 0.531 124 G N 0.685 109.484 108.800 -0.001 0.000 2.283 124 G HA2 -0.173 3.789 3.960 0.004 0.000 0.280 124 G HA3 -0.173 3.789 3.960 0.004 0.000 0.280 124 G C 1.125 176.033 174.900 0.014 0.000 1.029 124 G CA 0.520 45.625 45.100 0.008 0.000 0.840 124 G HN 1.233 nan 8.290 nan 0.000 0.505 125 G N -1.593 107.211 108.800 0.007 0.000 2.159 125 G HA2 -0.316 3.646 3.960 0.004 0.000 0.256 125 G HA3 -0.316 3.646 3.960 0.004 0.000 0.256 125 G C 1.224 176.145 174.900 0.036 0.000 0.977 125 G CA 0.815 45.924 45.100 0.014 0.000 0.652 125 G HN 1.080 nan 8.290 nan 0.000 0.531 126 I N 0.145 120.736 120.570 0.034 0.000 2.286 126 I HA -0.034 4.138 4.170 0.004 0.000 0.245 126 I C 2.862 178.980 176.117 0.003 0.000 1.104 126 I CA 1.084 62.412 61.300 0.048 0.000 1.397 126 I CB -0.333 37.658 38.000 -0.015 0.000 1.072 126 I HN 0.242 nan 8.210 nan 0.000 0.417 127 L N 0.306 121.517 121.223 -0.021 0.000 2.013 127 L HA -0.231 4.111 4.340 0.004 0.000 0.212 127 L C 2.705 179.569 176.870 -0.009 0.000 1.073 127 L CA 1.312 56.135 54.840 -0.028 0.000 0.753 127 L CB -0.746 41.297 42.059 -0.028 0.000 0.890 127 L HN 0.259 nan 8.230 nan 0.000 0.432 128 E N 0.657 120.857 120.200 -0.000 0.000 2.058 128 E HA -0.219 4.133 4.350 0.004 0.000 0.194 128 E C 2.172 178.784 176.600 0.020 0.000 0.997 128 E CA 1.348 57.751 56.400 0.004 0.000 0.801 128 E CB -0.161 29.539 29.700 -0.000 0.000 0.746 128 E HN 0.457 nan 8.360 nan 0.000 0.450 129 K N -0.113 120.314 120.400 0.044 0.000 2.147 129 K HA -0.013 4.310 4.320 0.004 0.000 0.205 129 K C 2.199 178.844 176.600 0.075 0.000 1.049 129 K CA 0.977 57.307 56.287 0.072 0.000 0.936 129 K CB -0.116 32.462 32.500 0.131 0.000 0.722 129 K HN 0.133 nan 8.250 nan 0.000 0.446 130 M N 0.437 120.064 119.600 0.046 0.000 2.419 130 M HA -0.062 4.420 4.480 0.004 0.000 0.264 130 M C 1.794 178.099 176.300 0.010 0.000 1.082 130 M CA 1.017 56.326 55.300 0.015 0.000 1.119 130 M CB 0.055 32.625 32.600 -0.049 0.000 1.398 130 M HN 0.127 nan 8.290 nan 0.000 0.453 131 L N -0.783 120.445 121.223 0.009 0.000 2.209 131 L HA -0.069 4.273 4.340 0.004 0.000 0.207 131 L C 2.327 179.206 176.870 0.015 0.000 1.094 131 L CA 1.018 55.863 54.840 0.008 0.000 0.790 131 L CB -0.288 41.774 42.059 0.004 0.000 0.932 131 L HN 0.316 nan 8.230 nan 0.000 0.447 132 S N -2.815 112.897 115.700 0.020 0.000 2.605 132 S HA 0.024 4.496 4.470 0.004 0.000 0.217 132 S C 0.377 174.993 174.600 0.027 0.000 0.958 132 S CA -0.085 58.127 58.200 0.020 0.000 0.919 132 S CB -0.024 63.187 63.200 0.017 0.000 0.780 132 S HN 0.360 nan 8.310 nan 0.000 0.507 133 D N 1.082 121.503 120.400 0.034 0.000 2.800 133 D HA -0.120 4.523 4.640 0.004 0.000 0.232 133 D C 0.290 176.619 176.300 0.047 0.000 1.137 133 D CA 0.920 54.946 54.000 0.042 0.000 0.718 133 D CB -1.116 39.704 40.800 0.033 0.000 1.084 133 D HN 0.575 nan 8.370 nan 0.000 0.432 134 K N -0.527 119.907 120.400 0.056 0.000 2.413 134 K HA 0.051 4.373 4.320 0.004 0.000 0.204 134 K C 0.327 176.957 176.600 0.049 0.000 1.041 134 K CA -0.447 55.865 56.287 0.041 0.000 1.082 134 K CB 0.784 33.297 32.500 0.022 0.000 0.871 134 K HN 0.318 nan 8.250 nan 0.000 0.535 135 H N 1.263 120.335 119.070 0.004 0.000 2.562 135 H HA 0.054 4.612 4.556 0.004 0.000 0.314 135 H C 0.655 175.988 175.328 0.009 0.000 1.079 135 H CA 0.317 56.368 56.048 0.005 0.000 1.349 135 H CB 1.724 31.488 29.762 0.002 0.000 1.432 135 H HN 0.019 nan 8.280 nan 0.000 0.479 136 E N 4.170 124.302 120.200 -0.114 0.000 2.051 136 E HA -0.140 4.212 4.350 0.004 0.000 0.192 136 E C 1.192 177.875 176.600 0.138 0.000 0.991 136 E CA 1.742 58.144 56.400 0.003 0.000 0.799 136 E CB 0.289 29.945 29.700 -0.074 0.000 0.748 136 E HN 0.669 nan 8.360 nan 0.000 0.449 137 K N -0.863 119.711 120.400 0.290 0.000 2.168 137 K HA 0.201 4.523 4.320 0.004 0.000 0.201 137 K C 0.950 177.668 176.600 0.197 0.000 1.049 137 K CA 0.618 57.050 56.287 0.243 0.000 0.974 137 K CB 0.126 32.764 32.500 0.229 0.000 0.792 137 K HN 0.083 nan 8.250 nan 0.000 0.463 138 G N 2.094 111.005 108.800 0.184 0.000 2.380 138 G HA2 0.150 4.112 3.960 0.004 0.000 0.262 138 G HA3 0.150 4.112 3.960 0.004 0.000 0.262 138 G C -0.559 174.327 174.900 -0.024 0.000 1.243 138 G CA -0.253 44.759 45.100 -0.146 0.000 0.865 138 G HN -0.058 nan 8.290 nan 0.000 0.513 139 K N 2.428 122.815 120.400 -0.021 0.000 2.535 139 K HA 0.244 4.566 4.320 0.004 0.000 0.253 139 K C -0.834 175.748 176.600 -0.031 0.000 0.953 139 K CA -0.914 55.376 56.287 0.006 0.000 0.863 139 K CB 2.261 34.788 32.500 0.045 0.000 1.111 139 K HN 0.391 nan 8.250 nan 0.000 0.431 140 L N 3.863 125.066 121.223 -0.033 0.000 2.397 140 L HA 0.455 4.797 4.340 0.004 0.000 0.271 140 L C -0.580 176.266 176.870 -0.039 0.000 1.148 140 L CA 0.163 54.972 54.840 -0.052 0.000 0.825 140 L CB 0.362 42.396 42.059 -0.041 0.000 1.117 140 L HN 0.559 nan 8.230 nan 0.000 0.456 141 I N 6.291 126.818 120.570 -0.072 0.000 2.497 141 I HA 0.245 4.417 4.170 0.004 0.000 0.284 141 I C -0.870 175.211 176.117 -0.061 0.000 1.060 141 I CA -0.593 60.674 61.300 -0.055 0.000 1.071 141 I CB 1.700 39.645 38.000 -0.091 0.000 1.216 141 I HN 0.405 nan 8.210 nan 0.000 0.442 142 I N 5.745 126.303 120.570 -0.020 0.000 2.329 142 I HA 0.502 4.674 4.170 0.004 0.000 0.295 142 I C 0.789 176.907 176.117 0.002 0.000 1.109 142 I CA 0.330 61.620 61.300 -0.016 0.000 1.297 142 I CB -0.227 37.780 38.000 0.011 0.000 1.433 142 I HN 0.733 nan 8.210 nan 0.000 0.509 143 G N 5.436 114.223 108.800 -0.022 0.000 2.495 143 G HA2 0.135 4.097 3.960 0.004 0.000 0.294 143 G HA3 0.135 4.097 3.960 0.004 0.000 0.294 143 G C -1.584 173.309 174.900 -0.011 0.000 1.397 143 G CA -0.633 44.477 45.100 0.017 0.000 0.790 143 G HN 0.380 nan 8.290 nan 0.000 0.486 144 D N -0.029 120.391 120.400 0.033 0.000 2.383 144 D HA 0.346 4.988 4.640 0.004 0.000 0.252 144 D C 1.585 177.923 176.300 0.064 0.000 1.166 144 D CA 0.650 54.663 54.000 0.021 0.000 0.879 144 D CB 1.445 42.276 40.800 0.052 0.000 1.164 144 D HN 0.464 nan 8.370 nan 0.000 0.462 145 G N 2.808 111.618 108.800 0.018 0.000 2.402 145 G HA2 -0.174 3.788 3.960 0.004 0.000 0.216 145 G HA3 -0.174 3.788 3.960 0.004 0.000 0.216 145 G C 1.626 176.634 174.900 0.180 0.000 1.162 145 G CA 0.523 45.659 45.100 0.061 0.000 0.777 145 G HN 0.489 nan 8.290 nan 0.000 0.539 146 V N 0.694 120.679 119.914 0.118 0.000 2.427 146 V HA -0.081 4.041 4.120 0.004 0.000 0.248 146 V C 2.666 178.889 176.094 0.216 0.000 1.051 146 V CA 2.091 64.512 62.300 0.201 0.000 1.048 146 V CB -0.201 31.648 31.823 0.043 0.000 0.666 146 V HN 0.319 nan 8.190 nan 0.000 0.456 147 K N 0.253 120.749 120.400 0.158 0.000 2.097 147 K HA -0.141 4.181 4.320 0.004 0.000 0.205 147 K C 1.874 178.568 176.600 0.156 0.000 1.050 147 K CA 1.498 57.865 56.287 0.133 0.000 0.938 147 K CB -0.631 31.933 32.500 0.107 0.000 0.718 147 K HN 0.377 nan 8.250 nan 0.000 0.442 148 F N 0.234 120.225 119.950 0.068 0.000 2.171 148 F HA -0.102 4.427 4.527 0.003 0.000 0.300 148 F C 1.758 177.610 175.800 0.086 0.000 1.090 148 F CA 1.130 59.171 58.000 0.069 0.000 1.293 148 F CB -0.199 38.830 39.000 0.049 0.000 1.013 148 F HN 0.069 nan 8.300 nan 0.000 0.486 149 I N 0.510 121.254 120.570 0.291 0.000 3.001 149 I HA -0.149 4.023 4.170 0.004 0.000 0.268 149 I C 1.790 177.935 176.117 0.046 0.000 1.267 149 I CA 1.290 62.699 61.300 0.181 0.000 1.472 149 I CB -0.576 37.550 38.000 0.210 0.000 1.089 149 I HN 0.208 nan 8.210 nan 0.000 0.468 150 E N -0.348 119.873 120.200 0.035 0.000 2.318 150 E HA -0.077 4.275 4.350 0.004 0.000 0.193 150 E C 1.532 178.106 176.600 -0.043 0.000 0.998 150 E CA 0.640 57.042 56.400 0.003 0.000 0.859 150 E CB 0.176 29.893 29.700 0.029 0.000 0.812 150 E HN 0.585 nan 8.360 nan 0.000 0.492 151 E N -0.035 120.104 120.200 -0.101 0.000 2.372 151 E HA 0.105 4.457 4.350 0.004 0.000 0.201 151 E C 0.313 176.796 176.600 -0.195 0.000 0.938 151 E CA -0.065 56.252 56.400 -0.137 0.000 0.944 151 E CB 0.538 30.152 29.700 -0.143 0.000 0.937 151 E HN 0.044 nan 8.360 nan 0.000 0.495 152 N N 0.724 119.238 118.700 -0.310 0.000 2.472 152 N HA 0.322 5.064 4.740 0.004 0.000 0.289 152 N C -0.368 175.163 175.510 0.036 0.000 1.156 152 N CA 0.030 52.932 53.050 -0.248 0.000 0.940 152 N CB 1.950 40.049 38.487 -0.646 0.000 1.200 152 N HN 0.025 nan 8.380 nan 0.000 0.511 153 S N -2.321 113.394 115.700 0.026 0.000 2.757 153 S HA 0.657 5.129 4.470 0.004 0.000 0.285 153 S C 0.261 174.635 174.600 -0.378 0.000 1.196 153 S CA -0.082 58.130 58.200 0.020 0.000 0.856 153 S CB 1.112 64.295 63.200 -0.028 0.000 1.212 153 S HN 0.834 nan 8.310 nan 0.000 0.516 154 G N -0.085 108.556 108.800 -0.265 0.000 2.171 154 G HA2 -0.115 3.848 3.960 0.004 0.000 0.238 154 G HA3 -0.115 3.848 3.960 0.004 0.000 0.238 154 G C -0.527 174.087 174.900 -0.477 0.000 1.039 154 G CA 0.001 44.889 45.100 -0.352 0.000 0.759 154 G HN 0.772 nan 8.290 nan 0.000 0.501 155 F N 0.365 120.329 119.950 0.023 0.000 2.443 155 F HA 0.487 5.016 4.527 0.003 0.000 0.335 155 F C 1.177 176.976 175.800 -0.003 0.000 1.104 155 F CA -1.078 56.936 58.000 0.022 0.000 1.013 155 F CB 1.276 40.312 39.000 0.060 0.000 1.136 155 F HN -0.048 nan 8.300 nan 0.000 0.470 156 D N 1.176 121.632 120.400 0.094 0.000 2.137 156 D HA 0.013 4.655 4.640 0.004 0.000 0.202 156 D C 0.175 176.408 176.300 -0.112 0.000 0.970 156 D CA 1.451 55.395 54.000 -0.093 0.000 0.837 156 D CB 0.412 40.965 40.800 -0.412 0.000 0.981 156 D HN 0.092 nan 8.370 nan 0.000 0.475 157 V N 1.447 121.327 119.914 -0.057 0.000 2.709 157 V HA 0.381 4.503 4.120 0.004 0.000 0.308 157 V C -0.264 175.850 176.094 0.033 0.000 1.062 157 V CA -0.678 61.608 62.300 -0.024 0.000 0.901 157 V CB 2.790 34.544 31.823 -0.115 0.000 1.003 157 V HN -0.069 nan 8.190 nan 0.000 0.425 158 I N 5.507 126.113 120.570 0.059 0.000 2.411 158 I HA 0.499 4.671 4.170 0.004 0.000 0.284 158 I C -0.880 175.206 176.117 -0.052 0.000 1.012 158 I CA -0.259 61.071 61.300 0.050 0.000 1.119 158 I CB 1.650 39.801 38.000 0.251 0.000 1.261 158 I HN 0.439 nan 8.210 nan 0.000 0.448 159 I N 6.925 127.444 120.570 -0.086 0.000 2.355 159 I HA 0.316 4.488 4.170 0.004 0.000 0.288 159 I C -0.298 175.779 176.117 -0.066 0.000 0.999 159 I CA -0.823 60.407 61.300 -0.117 0.000 1.163 159 I CB 1.867 39.807 38.000 -0.100 0.000 1.316 159 I HN 0.169 nan 8.210 nan 0.000 0.454 160 V N 5.247 125.117 119.914 -0.072 0.000 2.364 160 V HA 0.233 4.356 4.120 0.004 0.000 0.272 160 V C -0.360 175.789 176.094 0.091 0.000 1.036 160 V CA -0.060 62.260 62.300 0.034 0.000 0.880 160 V CB 1.358 33.226 31.823 0.075 0.000 0.991 160 V HN 0.686 nan 8.190 nan 0.000 0.460 161 D N 3.284 123.749 120.400 0.109 0.000 2.552 161 D HA 0.240 4.882 4.640 0.004 0.000 0.285 161 D C -0.340 176.051 176.300 0.151 0.000 1.206 161 D CA 0.092 54.208 54.000 0.195 0.000 0.826 161 D CB 1.177 42.100 40.800 0.204 0.000 1.179 161 D HN 0.465 nan 8.370 nan 0.000 0.508 162 S N -0.080 115.701 115.700 0.135 0.000 2.638 162 S HA 0.440 4.912 4.470 0.004 0.000 0.298 162 S C 1.495 176.137 174.600 0.070 0.000 1.111 162 S CA -0.162 58.084 58.200 0.076 0.000 1.027 162 S CB 1.245 64.475 63.200 0.049 0.000 1.064 162 S HN 0.355 nan 8.310 nan 0.000 0.525 163 T N -0.364 114.207 114.554 0.029 0.000 3.113 163 T HA 0.133 4.485 4.350 0.004 0.000 0.256 163 T C -0.346 174.353 174.700 -0.002 0.000 1.131 163 T CA 0.402 62.507 62.100 0.008 0.000 1.074 163 T CB -0.578 68.292 68.868 0.004 0.000 0.944 163 T HN 0.722 nan 8.240 nan 0.000 0.516 164 D N 2.716 123.124 120.400 0.013 0.000 2.956 164 D HA -0.080 4.562 4.640 0.004 0.000 0.240 164 D C -1.986 174.316 176.300 0.002 0.000 1.141 164 D CA 0.553 54.561 54.000 0.013 0.000 0.820 164 D CB -0.813 39.992 40.800 0.008 0.000 0.988 164 D HN 0.461 nan 8.370 nan 0.000 0.417 171 M N 0.196 119.874 119.600 0.131 0.000 2.065 171 M HA -0.097 4.385 4.480 0.004 0.000 0.259 171 M C 0.749 176.977 176.300 -0.120 0.000 1.069 171 M CA 1.744 57.051 55.300 0.012 0.000 1.110 171 M CB 0.127 32.710 32.600 -0.027 0.000 1.328 171 M HN 0.226 nan 8.290 nan 0.000 0.405 172 L N 0.248 121.381 121.223 -0.150 0.000 2.715 172 L HA 0.090 4.433 4.340 0.004 0.000 0.238 172 L C -0.536 175.929 176.870 -0.674 0.000 1.212 172 L CA 0.185 54.569 54.840 -0.761 0.000 1.017 172 L CB -0.278 41.306 42.059 -0.792 0.000 1.269 172 L HN 0.180 nan 8.230 nan 0.000 0.452 173 F N -1.050 118.785 119.950 -0.192 0.000 2.688 173 F HA 0.310 4.839 4.527 0.003 0.000 0.376 173 F C 0.674 176.430 175.800 -0.074 0.000 1.428 173 F CA -0.826 57.138 58.000 -0.060 0.000 1.156 173 F CB 0.223 39.299 39.000 0.127 0.000 1.141 173 F HN -0.031 nan 8.300 nan 0.000 0.521 174 S N -2.254 113.373 115.700 -0.122 0.000 2.600 174 S HA 0.426 4.898 4.470 0.004 0.000 0.300 174 S C 0.904 175.481 174.600 -0.039 0.000 1.087 174 S CA -0.715 57.479 58.200 -0.010 0.000 0.965 174 S CB 2.402 65.608 63.200 0.010 0.000 1.089 174 S HN 0.344 nan 8.310 nan 0.000 0.496 175 E N 1.013 121.262 120.200 0.081 0.000 2.021 175 E HA -0.279 4.073 4.350 0.004 0.000 0.200 175 E C 1.740 178.373 176.600 0.054 0.000 1.015 175 E CA 1.802 58.270 56.400 0.114 0.000 0.824 175 E CB -0.301 29.445 29.700 0.076 0.000 0.762 175 E HN 0.888 nan 8.360 nan 0.000 0.454 176 E N -0.608 119.611 120.200 0.032 0.000 2.130 176 E HA -0.245 4.107 4.350 0.004 0.000 0.196 176 E C 1.928 178.532 176.600 0.007 0.000 0.998 176 E CA 1.314 57.723 56.400 0.016 0.000 0.806 176 E CB -0.278 29.440 29.700 0.030 0.000 0.738 176 E HN 0.322 nan 8.360 nan 0.000 0.459 177 F N 0.198 120.061 119.950 -0.147 0.000 2.146 177 F HA -0.207 4.322 4.527 0.003 0.000 0.298 177 F C 1.647 177.336 175.800 -0.184 0.000 1.096 177 F CA 1.381 59.263 58.000 -0.196 0.000 1.275 177 F CB -0.472 38.341 39.000 -0.311 0.000 1.008 177 F HN 0.060 nan 8.300 nan 0.000 0.480 178 Y N 1.073 121.237 120.300 -0.225 0.000 2.181 178 Y HA -0.177 4.376 4.550 0.004 0.000 0.288 178 Y C 2.415 178.022 175.900 -0.488 0.000 1.146 178 Y CA 1.557 59.431 58.100 -0.377 0.000 1.164 178 Y CB -1.081 37.311 38.460 -0.113 0.000 0.982 178 Y HN 0.053 nan 8.280 nan 0.000 0.515 179 K N -0.183 120.109 120.400 -0.180 0.000 2.063 179 K HA -0.182 4.140 4.320 0.004 0.000 0.208 179 K C 1.718 178.219 176.600 -0.165 0.000 1.048 179 K CA 1.447 57.618 56.287 -0.194 0.000 0.928 179 K CB -0.229 32.200 32.500 -0.118 0.000 0.713 179 K HN 0.307 nan 8.250 nan 0.000 0.442 180 N N 0.828 119.408 118.700 -0.200 0.000 2.188 180 N HA -0.094 4.648 4.740 0.004 0.000 0.184 180 N C 1.741 177.121 175.510 -0.217 0.000 1.018 180 N CA 1.162 54.109 53.050 -0.173 0.000 0.858 180 N CB -0.174 38.227 38.487 -0.144 0.000 0.989 180 N HN 0.185 nan 8.380 nan 0.000 0.426 181 A N 0.454 123.034 122.820 -0.400 0.000 1.877 181 A HA -0.182 4.140 4.320 0.004 0.000 0.216 181 A C 2.146 179.664 177.584 -0.111 0.000 1.186 181 A CA 1.025 52.862 52.037 -0.334 0.000 0.620 181 A CB -0.999 17.613 19.000 -0.647 0.000 0.822 181 A HN 0.371 nan 8.150 nan 0.000 0.443 182 Y N 0.473 120.557 120.300 -0.361 0.000 2.128 182 Y HA -0.216 4.336 4.550 0.003 0.000 0.284 182 Y C 2.514 178.329 175.900 -0.142 0.000 1.154 182 Y CA 2.258 60.156 58.100 -0.337 0.000 1.149 182 Y CB -0.224 37.821 38.460 -0.691 0.000 0.976 182 Y HN 0.257 nan 8.280 nan 0.000 0.505 183 R N 0.922 121.346 120.500 -0.127 0.000 2.148 183 R HA -0.078 4.265 4.340 0.004 0.000 0.227 183 R C 1.856 178.093 176.300 -0.105 0.000 1.103 183 R CA 1.234 57.251 56.100 -0.138 0.000 0.983 183 R CB -0.696 29.572 30.300 -0.053 0.000 0.874 183 R HN 0.464 nan 8.270 nan 0.000 0.451 184 A N 0.639 123.436 122.820 -0.038 0.000 2.169 184 A HA 0.172 4.494 4.320 0.004 0.000 0.212 184 A C 1.066 178.728 177.584 0.130 0.000 1.153 184 A CA -0.054 52.035 52.037 0.087 0.000 0.756 184 A CB -0.005 19.106 19.000 0.186 0.000 0.813 184 A HN 0.197 nan 8.150 nan 0.000 0.471 185 L N 1.278 122.518 121.223 0.027 0.000 2.371 185 L HA 0.180 4.523 4.340 0.004 0.000 0.272 185 L C 0.003 176.863 176.870 -0.016 0.000 1.124 185 L CA -0.806 54.068 54.840 0.058 0.000 0.816 185 L CB 0.483 42.576 42.059 0.056 0.000 1.129 185 L HN 0.245 nan 8.230 nan 0.000 0.448 186 N N 1.104 119.829 118.700 0.042 0.000 2.317 186 N HA 0.069 4.812 4.740 0.004 0.000 0.245 186 N C -0.709 174.816 175.510 0.024 0.000 1.294 186 N CA -0.216 52.844 53.050 0.017 0.000 0.924 186 N CB 0.561 39.080 38.487 0.054 0.000 1.186 186 N HN 0.461 nan 8.380 nan 0.000 0.495 187 D N 0.583 120.989 120.400 0.011 0.000 2.440 187 D HA 0.346 4.988 4.640 0.004 0.000 0.239 187 D C -2.266 174.050 176.300 0.027 0.000 1.084 187 D CA -1.412 52.594 54.000 0.009 0.000 0.843 187 D CB 0.859 41.648 40.800 -0.019 0.000 1.097 187 D HN 0.283 nan 8.370 nan 0.000 0.531 188 P HA 0.610 nan 4.420 nan 0.000 0.276 188 P C -0.291 177.106 177.300 0.161 0.000 1.252 188 P CA -0.509 62.610 63.100 0.032 0.000 0.802 188 P CB 1.638 33.298 31.700 -0.067 0.000 1.035 189 G N -0.317 108.599 108.800 0.193 0.000 2.677 189 G HA2 0.582 4.544 3.960 0.004 0.000 0.291 189 G HA3 0.582 4.544 3.960 0.004 0.000 0.291 189 G C -2.081 172.991 174.900 0.287 0.000 1.435 189 G CA -0.619 44.665 45.100 0.306 0.000 0.826 189 G HN 0.650 nan 8.290 nan 0.000 0.491 190 I N 0.011 120.751 120.570 0.282 0.000 2.619 190 I HA 0.686 4.858 4.170 0.004 0.000 0.292 190 I C -1.921 174.306 176.117 0.183 0.000 1.100 190 I CA -1.291 60.134 61.300 0.208 0.000 1.043 190 I CB 2.284 40.381 38.000 0.160 0.000 1.239 190 I HN 0.595 nan 8.210 nan 0.000 0.420 191 Y N 7.359 127.651 120.300 -0.013 0.000 2.352 191 Y HA 0.711 5.263 4.550 0.003 0.000 0.339 191 Y C -1.606 174.223 175.900 -0.118 0.000 0.992 191 Y CA -0.561 57.512 58.100 -0.045 0.000 1.100 191 Y CB 1.660 40.083 38.460 -0.062 0.000 1.192 191 Y HN 0.354 nan 8.280 nan 0.000 0.458 192 V N 6.291 125.813 119.914 -0.653 0.000 2.760 192 V HA 0.763 4.885 4.120 0.004 0.000 0.309 192 V C -1.324 174.464 176.094 -0.510 0.000 1.077 192 V CA -0.007 62.021 62.300 -0.453 0.000 0.910 192 V CB 2.125 33.843 31.823 -0.176 0.000 1.008 192 V HN 0.946 nan 8.190 nan 0.000 0.424 193 T N 4.550 118.961 114.554 -0.238 0.000 2.894 193 T HA 0.516 4.868 4.350 0.004 0.000 0.309 193 T C -0.948 173.861 174.700 0.182 0.000 1.208 193 T CA -0.415 61.663 62.100 -0.037 0.000 1.016 193 T CB 1.884 70.724 68.868 -0.047 0.000 1.192 193 T HN 1.077 nan 8.240 nan 0.000 0.491 194 Q N 2.394 122.339 119.800 0.243 0.000 2.373 194 Q HA 0.694 5.036 4.340 0.004 0.000 0.255 194 Q C 0.471 176.553 176.000 0.137 0.000 0.980 194 Q CA -0.081 55.760 55.803 0.064 0.000 0.882 194 Q CB 1.117 30.038 28.738 0.304 0.000 1.249 194 Q HN 0.621 nan 8.270 nan 0.000 0.438 195 A N 1.817 124.574 122.820 -0.104 0.000 2.469 195 A HA 0.633 4.955 4.320 0.004 0.000 0.245 195 A C 0.838 178.305 177.584 -0.196 0.000 1.221 195 A CA 0.390 52.493 52.037 0.111 0.000 0.946 195 A CB -0.086 19.141 19.000 0.379 0.000 1.049 195 A HN 1.400 nan 8.150 nan 0.000 0.529 196 G N -0.609 107.664 108.800 -0.879 0.000 2.483 196 G HA2 0.136 4.098 3.960 0.004 0.000 0.521 196 G HA3 0.136 4.098 3.960 0.004 0.000 0.521 196 G C 0.014 173.808 174.900 -1.844 0.000 1.278 196 G CA -0.150 44.079 45.100 -1.452 0.000 0.965 196 G HN 1.238 nan 8.290 nan 0.000 0.504 197 S N -0.666 114.242 115.700 -1.320 0.000 2.498 197 S HA 0.329 4.801 4.470 0.004 0.000 0.281 197 S C 1.816 176.201 174.600 -0.359 0.000 1.265 197 S CA 0.372 58.208 58.200 -0.608 0.000 1.071 197 S CB 1.014 64.156 63.200 -0.097 0.000 0.894 197 S HN 1.530 nan 8.310 nan 0.000 0.491 198 V N 6.316 125.979 119.914 -0.418 0.000 2.287 198 V HA -0.172 3.950 4.120 0.004 0.000 0.248 198 V C 1.595 177.499 176.094 -0.317 0.000 1.053 198 V CA 1.980 63.968 62.300 -0.520 0.000 1.027 198 V CB -0.952 30.483 31.823 -0.646 0.000 0.646 198 V HN 0.956 nan 8.190 nan 0.000 0.447 199 Y N -0.804 119.421 120.300 -0.124 0.000 2.314 199 Y HA 0.130 4.682 4.550 0.003 0.000 0.294 199 Y C 2.023 177.919 175.900 -0.006 0.000 1.119 199 Y CA 0.757 58.827 58.100 -0.050 0.000 1.179 199 Y CB -0.139 38.273 38.460 -0.080 0.000 1.025 199 Y HN 0.130 nan 8.280 nan 0.000 0.541 200 L N -2.583 118.742 121.223 0.170 0.000 2.616 200 L HA 0.091 4.433 4.340 0.004 0.000 0.229 200 L C 0.455 177.489 176.870 0.273 0.000 1.110 200 L CA 0.315 55.275 54.840 0.199 0.000 0.884 200 L CB 0.173 42.368 42.059 0.228 0.000 1.115 200 L HN 0.040 nan 8.230 nan 0.000 0.481 201 F N 0.181 120.109 119.950 -0.036 0.000 2.850 201 F HA 0.201 4.730 4.527 0.003 0.000 0.329 201 F C 1.627 177.398 175.800 -0.048 0.000 1.182 201 F CA -0.201 57.755 58.000 -0.073 0.000 1.270 201 F CB -0.145 38.741 39.000 -0.190 0.000 0.979 201 F HN -0.148 nan 8.300 nan 0.000 0.506 202 T N -1.112 113.426 114.554 -0.026 0.000 2.708 202 T HA -0.172 4.180 4.350 0.004 0.000 0.266 202 T C 1.587 176.261 174.700 -0.044 0.000 1.037 202 T CA 1.794 63.886 62.100 -0.013 0.000 1.146 202 T CB -0.042 68.845 68.868 0.032 0.000 0.865 202 T HN 0.179 nan 8.240 nan 0.000 0.435 203 D N 1.063 121.386 120.400 -0.129 0.000 2.123 203 D HA -0.084 4.558 4.640 0.004 0.000 0.196 203 D C 2.266 178.423 176.300 -0.238 0.000 0.992 203 D CA 1.133 55.044 54.000 -0.150 0.000 0.833 203 D CB -0.208 40.509 40.800 -0.139 0.000 0.954 203 D HN 0.386 nan 8.370 nan 0.000 0.455 204 E N 0.010 119.907 120.200 -0.504 0.000 2.106 204 E HA -0.100 4.252 4.350 0.004 0.000 0.192 204 E C 1.754 178.203 176.600 -0.252 0.000 0.984 204 E CA 0.230 56.288 56.400 -0.570 0.000 0.806 204 E CB -0.447 28.394 29.700 -1.431 0.000 0.750 204 E HN 0.302 nan 8.360 nan 0.000 0.458 205 F N 0.969 120.732 119.950 -0.311 0.000 2.102 205 F HA -0.159 4.370 4.527 0.003 0.000 0.298 205 F C 1.684 177.469 175.800 -0.025 0.000 1.105 205 F CA 1.393 59.331 58.000 -0.103 0.000 1.239 205 F CB -0.339 38.572 39.000 -0.150 0.000 0.991 205 F HN -0.042 nan 8.300 nan 0.000 0.474 206 L N -0.322 120.711 121.223 -0.317 0.000 2.046 206 L HA -0.228 4.114 4.340 0.004 0.000 0.208 206 L C 2.391 179.164 176.870 -0.162 0.000 1.077 206 L CA 1.824 56.452 54.840 -0.353 0.000 0.747 206 L CB -1.248 40.719 42.059 -0.154 0.000 0.896 206 L HN 0.180 nan 8.230 nan 0.000 0.432 207 T N -0.179 114.317 114.554 -0.097 0.000 2.746 207 T HA -0.160 4.192 4.350 0.004 0.000 0.267 207 T C 1.976 176.714 174.700 0.064 0.000 1.039 207 T CA 1.357 63.449 62.100 -0.014 0.000 1.142 207 T CB -0.168 68.686 68.868 -0.024 0.000 0.866 207 T HN 0.457 nan 8.240 nan 0.000 0.444 208 A N 0.240 123.123 122.820 0.104 0.000 1.929 208 A HA -0.030 4.292 4.320 0.004 0.000 0.216 208 A C 2.061 179.695 177.584 0.083 0.000 1.176 208 A CA 1.266 53.465 52.037 0.271 0.000 0.628 208 A CB -0.937 18.370 19.000 0.512 0.000 0.816 208 A HN 0.599 nan 8.150 nan 0.000 0.444 209 Y N 0.752 120.941 120.300 -0.185 0.000 2.145 209 Y HA -0.216 4.337 4.550 0.004 0.000 0.286 209 Y C 2.468 178.281 175.900 -0.146 0.000 1.145 209 Y CA 2.130 60.090 58.100 -0.233 0.000 1.148 209 Y CB -0.195 38.004 38.460 -0.435 0.000 0.981 209 Y HN 0.233 nan 8.280 nan 0.000 0.507 210 R N 0.158 120.680 120.500 0.037 0.000 2.148 210 R HA -0.110 4.232 4.340 0.004 0.000 0.227 210 R C 2.144 178.399 176.300 -0.074 0.000 1.103 210 R CA 1.501 57.594 56.100 -0.011 0.000 0.983 210 R CB -0.171 30.160 30.300 0.051 0.000 0.874 210 R HN 0.380 nan 8.270 nan 0.000 0.451 211 K N 0.209 120.590 120.400 -0.032 0.000 2.076 211 K HA 0.037 4.359 4.320 0.004 0.000 0.204 211 K C 2.084 178.614 176.600 -0.116 0.000 1.051 211 K CA 1.005 57.301 56.287 0.015 0.000 0.949 211 K CB 0.042 32.672 32.500 0.216 0.000 0.726 211 K HN 0.097 nan 8.250 nan 0.000 0.443 212 M N 0.428 119.834 119.600 -0.323 0.000 2.229 212 M HA -0.125 4.358 4.480 0.004 0.000 0.264 212 M C 2.328 178.514 176.300 -0.191 0.000 1.063 212 M CA 1.269 56.332 55.300 -0.395 0.000 1.114 212 M CB -0.182 32.074 32.600 -0.574 0.000 1.387 212 M HN 0.093 nan 8.290 nan 0.000 0.420 213 R N 1.097 121.394 120.500 -0.338 0.000 2.091 213 R HA -0.167 4.175 4.340 0.004 0.000 0.238 213 R C 1.771 177.958 176.300 -0.189 0.000 1.136 213 R CA 1.641 57.544 56.100 -0.328 0.000 0.959 213 R CB -0.019 30.042 30.300 -0.399 0.000 0.856 213 R HN 0.288 nan 8.270 nan 0.000 0.437 214 K N -0.415 119.891 120.400 -0.157 0.000 2.296 214 K HA -0.009 4.313 4.320 0.004 0.000 0.200 214 K C 1.851 178.331 176.600 -0.199 0.000 1.048 214 K CA 0.850 57.052 56.287 -0.140 0.000 0.966 214 K CB 0.362 32.804 32.500 -0.098 0.000 0.754 214 K HN 0.055 nan 8.250 nan 0.000 0.466 215 V N 0.559 120.330 119.914 -0.239 0.000 2.374 215 V HA -0.030 4.093 4.120 0.004 0.000 0.241 215 V C 0.925 176.574 176.094 -0.742 0.000 1.034 215 V CA 0.925 62.946 62.300 -0.465 0.000 1.037 215 V CB -0.205 31.320 31.823 -0.497 0.000 0.682 215 V HN 0.005 nan 8.190 nan 0.000 0.463 216 F N 0.946 120.644 119.950 -0.421 0.000 2.378 216 F HA 0.236 4.766 4.527 0.004 0.000 0.319 216 F C 1.634 177.280 175.800 -0.257 0.000 1.155 216 F CA -0.382 57.407 58.000 -0.351 0.000 1.157 216 F CB 0.036 38.970 39.000 -0.110 0.000 1.252 216 F HN 0.002 nan 8.300 nan 0.000 0.550 217 D N 0.277 120.736 120.400 0.098 0.000 2.178 217 D HA -0.056 4.586 4.640 0.004 0.000 0.202 217 D C 0.182 176.501 176.300 0.031 0.000 0.974 217 D CA 1.536 55.572 54.000 0.060 0.000 0.841 217 D CB 0.183 41.074 40.800 0.152 0.000 0.953 217 D HN 0.393 nan 8.370 nan 0.000 0.478 218 K N 0.038 120.475 120.400 0.061 0.000 2.523 218 K HA 0.431 4.753 4.320 0.004 0.000 0.257 218 K C -0.953 175.551 176.600 -0.161 0.000 0.932 218 K CA -0.663 55.569 56.287 -0.091 0.000 0.812 218 K CB 3.545 36.010 32.500 -0.057 0.000 1.326 218 K HN -0.168 nan 8.250 nan 0.000 0.433 219 V N -0.981 118.694 119.914 -0.399 0.000 2.914 219 V HA 0.730 4.852 4.120 0.004 0.000 0.314 219 V C -1.472 174.368 176.094 -0.423 0.000 1.084 219 V CA -0.671 61.420 62.300 -0.348 0.000 0.963 219 V CB 1.219 32.763 31.823 -0.466 0.000 1.025 219 V HN 0.742 nan 8.190 nan 0.000 0.432 220 Y N 1.925 122.281 120.300 0.094 0.000 2.615 220 Y HA 0.852 5.404 4.550 0.003 0.000 0.341 220 Y C -0.596 175.566 175.900 0.436 0.000 1.089 220 Y CA -1.019 57.230 58.100 0.247 0.000 1.049 220 Y CB 2.028 40.667 38.460 0.299 0.000 1.296 220 Y HN 0.937 nan 8.280 nan 0.000 0.470 221 Y N -0.433 120.324 120.300 0.762 0.000 2.581 221 Y HA 0.853 5.405 4.550 0.003 0.000 0.345 221 Y C -1.507 174.881 175.900 0.813 0.000 1.036 221 Y CA -2.295 56.218 58.100 0.689 0.000 1.042 221 Y CB 1.482 40.327 38.460 0.642 0.000 1.289 221 Y HN 0.603 nan 8.280 nan 0.000 0.471 222 Y N -0.718 120.018 120.300 0.726 0.000 2.689 222 Y HA 0.816 5.368 4.550 0.003 0.000 0.333 222 Y C -1.226 174.930 175.900 0.427 0.000 1.208 222 Y CA -0.999 57.371 58.100 0.451 0.000 1.055 222 Y CB 1.025 39.517 38.460 0.054 0.000 1.304 222 Y HN 0.921 nan 8.280 nan 0.000 0.455 223 S N 1.032 116.998 115.700 0.442 0.000 2.667 223 S HA 0.890 5.363 4.470 0.004 0.000 0.292 223 S C -1.740 173.170 174.600 0.517 0.000 1.126 223 S CA -0.692 57.730 58.200 0.370 0.000 0.881 223 S CB 2.771 66.043 63.200 0.120 0.000 1.132 223 S HN 1.067 nan 8.310 nan 0.000 0.492 224 F N 1.024 121.200 119.950 0.377 0.000 2.654 224 F HA 0.491 5.020 4.527 0.004 0.000 0.314 224 F C -2.798 173.177 175.800 0.292 0.000 1.116 224 F CA -1.504 56.688 58.000 0.321 0.000 1.017 224 F CB 2.246 41.440 39.000 0.322 0.000 1.285 224 F HN 0.474 nan 8.300 nan 0.000 0.448 225 P HA 0.123 nan 4.420 nan 0.000 0.267 225 P C -0.893 176.502 177.300 0.159 0.000 1.328 225 P CA 0.224 63.296 63.100 -0.048 0.000 0.990 225 P CB 0.688 32.276 31.700 -0.187 0.000 1.168 226 V N 6.245 126.279 119.914 0.200 0.000 2.364 226 V HA 0.206 4.328 4.120 0.004 0.000 0.272 226 V C 1.139 177.133 176.094 -0.168 0.000 1.036 226 V CA -0.784 61.532 62.300 0.026 0.000 0.880 226 V CB 0.921 32.684 31.823 -0.099 0.000 0.991 226 V HN 0.391 nan 8.190 nan 0.000 0.460 227 I N 4.781 125.251 120.570 -0.166 0.000 2.618 227 I HA 0.362 4.534 4.170 0.004 0.000 0.284 227 I C 1.463 177.419 176.117 -0.267 0.000 1.146 227 I CA 1.399 62.633 61.300 -0.109 0.000 1.425 227 I CB 0.376 38.389 38.000 0.022 0.000 1.383 227 I HN 0.927 nan 8.210 nan 0.000 0.562 228 G N 4.268 112.999 108.800 -0.115 0.000 2.279 228 G HA2 -0.226 3.736 3.960 0.004 0.000 0.223 228 G HA3 -0.226 3.736 3.960 0.004 0.000 0.223 228 G C -0.088 174.846 174.900 0.056 0.000 1.015 228 G CA -0.495 44.579 45.100 -0.043 0.000 0.621 228 G HN 0.447 nan 8.290 nan 0.000 0.506 229 Y N 0.133 120.293 120.300 -0.233 0.000 2.631 229 Y HA 0.787 5.339 4.550 0.003 0.000 0.328 229 Y C 0.806 176.616 175.900 -0.151 0.000 1.118 229 Y CA -1.810 56.096 58.100 -0.322 0.000 1.206 229 Y CB 0.924 38.743 38.460 -1.068 0.000 1.337 229 Y HN 0.461 nan 8.280 nan 0.000 0.515 230 A N 1.146 124.009 122.820 0.072 0.000 2.906 230 A HA 0.337 4.659 4.320 0.004 0.000 0.289 230 A C 0.634 178.320 177.584 0.170 0.000 1.675 230 A CA -0.017 51.956 52.037 -0.106 0.000 1.372 230 A CB -1.123 17.393 19.000 -0.806 0.000 1.091 230 A HN 0.557 nan 8.150 nan 0.000 0.579 231 S N 3.211 119.000 115.700 0.148 0.000 2.593 231 S HA 0.433 4.905 4.470 0.004 0.000 0.269 231 S C -1.896 172.769 174.600 0.109 0.000 1.334 231 S CA -1.009 57.303 58.200 0.187 0.000 1.015 231 S CB 0.259 63.528 63.200 0.116 0.000 0.912 231 S HN 0.609 nan 8.310 nan 0.000 0.541 232 P HA 0.140 nan 4.420 nan 0.000 0.275 232 P C -0.931 176.467 177.300 0.163 0.000 1.227 232 P CA -0.546 62.598 63.100 0.074 0.000 0.781 232 P CB 0.420 32.075 31.700 -0.074 0.000 0.906 233 W N 1.947 123.253 121.300 0.011 0.000 2.417 233 W HA 0.499 5.161 4.660 0.003 0.000 0.317 233 W C -0.600 175.829 176.519 -0.151 0.000 1.121 233 W CA -0.610 56.703 57.345 -0.054 0.000 1.208 233 W CB 2.253 31.752 29.460 0.066 0.000 1.253 233 W HN 0.414 nan 8.180 nan 0.000 0.533 234 A N 4.556 127.032 122.820 -0.575 0.000 2.295 234 A HA 0.775 5.097 4.320 0.004 0.000 0.318 234 A C -1.674 175.549 177.584 -0.602 0.000 1.134 234 A CA -0.232 51.495 52.037 -0.517 0.000 0.827 234 A CB 0.730 19.201 19.000 -0.880 0.000 1.136 234 A HN 0.544 nan 8.150 nan 0.000 0.493 235 F N -0.388 119.419 119.950 -0.239 0.000 2.603 235 F HA 0.683 5.212 4.527 0.003 0.000 0.317 235 F C -0.265 175.520 175.800 -0.025 0.000 1.066 235 F CA -0.524 57.289 58.000 -0.312 0.000 0.941 235 F CB 2.086 40.393 39.000 -1.154 0.000 1.291 235 F HN 0.360 nan 8.300 nan 0.000 0.472 236 L N 2.123 123.492 121.223 0.242 0.000 2.401 236 L HA 0.817 5.159 4.340 0.004 0.000 0.266 236 L C -1.303 175.640 176.870 0.121 0.000 0.991 236 L CA -0.993 54.017 54.840 0.282 0.000 0.818 236 L CB 2.344 44.571 42.059 0.280 0.000 1.321 236 L HN 0.282 nan 8.230 nan 0.000 0.413 237 V N 0.799 120.764 119.914 0.085 0.000 2.656 237 V HA 0.799 4.921 4.120 0.004 0.000 0.307 237 V C 0.041 176.030 176.094 -0.174 0.000 1.051 237 V CA -0.527 61.707 62.300 -0.111 0.000 0.893 237 V CB 1.983 33.577 31.823 -0.382 0.000 0.999 237 V HN 0.852 nan 8.190 nan 0.000 0.426 238 G N 2.421 110.999 108.800 -0.371 0.000 2.609 238 G HA2 0.676 4.638 3.960 0.004 0.000 0.308 238 G HA3 0.676 4.638 3.960 0.004 0.000 0.308 238 G C -0.928 173.838 174.900 -0.222 0.000 1.369 238 G CA -0.525 44.067 45.100 -0.846 0.000 0.958 238 G HN 0.963 nan 8.290 nan 0.000 0.499 239 V N -0.285 119.717 119.914 0.147 0.000 2.769 239 V HA 0.811 4.933 4.120 0.004 0.000 0.312 239 V C -0.364 176.001 176.094 0.452 0.000 1.058 239 V CA -1.439 61.044 62.300 0.305 0.000 0.952 239 V CB 1.995 33.997 31.823 0.299 0.000 1.019 239 V HN 0.680 nan 8.190 nan 0.000 0.445 240 K N 2.514 123.126 120.400 0.354 0.000 2.394 240 K HA 0.647 4.969 4.320 0.004 0.000 0.260 240 K C 0.451 177.155 176.600 0.174 0.000 0.967 240 K CA 0.535 56.995 56.287 0.288 0.000 0.855 240 K CB 0.860 33.382 32.500 0.036 0.000 1.101 240 K HN 1.830 nan 8.250 nan 0.000 0.433 241 G N 1.981 110.888 108.800 0.178 0.000 2.539 241 G HA2 -0.306 3.656 3.960 0.004 0.000 0.256 241 G HA3 -0.306 3.656 3.960 0.004 0.000 0.256 241 G C -0.192 174.766 174.900 0.097 0.000 1.233 241 G CA -0.077 45.089 45.100 0.110 0.000 0.936 241 G HN 0.580 nan 8.290 nan 0.000 0.571 242 S N 0.829 116.561 115.700 0.054 0.000 3.944 242 S HA 0.396 4.868 4.470 0.004 0.000 0.215 242 S C 0.298 174.914 174.600 0.027 0.000 1.220 242 S CA -0.056 58.167 58.200 0.037 0.000 0.950 242 S CB -1.258 61.947 63.200 0.008 0.000 1.615 242 S HN 0.565 nan 8.310 nan 0.000 0.466 243 I N 3.087 123.706 120.570 0.081 0.000 2.499 243 I HA 0.360 4.532 4.170 0.004 0.000 0.288 243 I C -0.500 175.703 176.117 0.142 0.000 1.048 243 I CA -0.693 60.660 61.300 0.087 0.000 1.062 243 I CB 1.998 40.074 38.000 0.126 0.000 1.238 243 I HN 0.308 nan 8.210 nan 0.000 0.426 244 D N 5.366 125.820 120.400 0.090 0.000 2.462 244 D HA 0.148 4.790 4.640 0.004 0.000 0.249 244 D C 0.632 176.935 176.300 0.005 0.000 1.117 244 D CA -0.481 53.575 54.000 0.093 0.000 0.900 244 D CB 0.514 41.347 40.800 0.055 0.000 1.039 244 D HN 0.341 nan 8.370 nan 0.000 0.516 245 F N 3.234 122.980 119.950 -0.339 0.000 2.408 245 F HA -0.102 4.428 4.527 0.004 0.000 0.300 245 F C 1.632 177.348 175.800 -0.140 0.000 1.090 245 F CA 0.905 58.636 58.000 -0.449 0.000 1.427 245 F CB 0.115 38.468 39.000 -1.079 0.000 1.070 245 F HN 0.337 nan 8.300 nan 0.000 0.549 246 M N -0.040 119.439 119.600 -0.202 0.000 2.630 246 M HA 0.006 4.488 4.480 0.004 0.000 0.254 246 M C 0.433 176.756 176.300 0.039 0.000 1.092 246 M CA 0.815 56.044 55.300 -0.118 0.000 1.087 246 M CB -1.265 31.273 32.600 -0.104 0.000 1.453 246 M HN -0.027 nan 8.290 nan 0.000 0.509 247 K N 0.690 121.048 120.400 -0.070 0.000 2.464 247 K HA 0.574 4.896 4.320 0.004 0.000 0.253 247 K C -1.323 175.123 176.600 -0.256 0.000 0.933 247 K CA -0.519 55.712 56.287 -0.093 0.000 0.801 247 K CB 2.740 35.213 32.500 -0.045 0.000 1.271 247 K HN -0.061 nan 8.250 nan 0.000 0.430 248 V N -0.777 118.951 119.914 -0.310 0.000 3.040 248 V HA 0.438 4.560 4.120 0.004 0.000 0.312 248 V C -0.647 175.360 176.094 -0.146 0.000 1.115 248 V CA -0.967 61.157 62.300 -0.294 0.000 0.998 248 V CB 1.821 33.362 31.823 -0.470 0.000 1.042 248 V HN 0.828 nan 8.190 nan 0.000 0.433 249 D N 2.127 122.475 120.400 -0.086 0.000 2.416 249 D HA 0.355 4.998 4.640 0.004 0.000 0.240 249 D C 1.239 177.508 176.300 -0.051 0.000 1.250 249 D CA 0.709 54.680 54.000 -0.047 0.000 0.967 249 D CB 1.318 42.111 40.800 -0.012 0.000 1.059 249 D HN 0.885 nan 8.370 nan 0.000 0.512 250 A N 3.977 126.758 122.820 -0.065 0.000 1.908 250 A HA -0.248 4.074 4.320 0.004 0.000 0.218 250 A C 1.980 179.525 177.584 -0.065 0.000 1.181 250 A CA 1.662 53.654 52.037 -0.074 0.000 0.627 250 A CB -0.323 18.637 19.000 -0.066 0.000 0.818 250 A HN 0.558 nan 8.150 nan 0.000 0.445 251 E N 0.483 120.655 120.200 -0.047 0.000 2.070 251 E HA -0.211 4.141 4.350 0.004 0.000 0.197 251 E C 1.902 178.475 176.600 -0.045 0.000 1.004 251 E CA 2.112 58.486 56.400 -0.042 0.000 0.805 251 E CB -0.279 29.404 29.700 -0.029 0.000 0.744 251 E HN 0.647 nan 8.360 nan 0.000 0.451 252 K N -0.791 119.590 120.400 -0.031 0.000 2.148 252 K HA -0.026 4.296 4.320 0.004 0.000 0.204 252 K C 2.158 178.719 176.600 -0.067 0.000 1.050 252 K CA 0.936 57.206 56.287 -0.028 0.000 0.942 252 K CB -0.312 32.202 32.500 0.024 0.000 0.724 252 K HN 0.279 nan 8.250 nan 0.000 0.446 253 G N 2.344 111.103 108.800 -0.068 0.000 2.433 253 G HA2 -0.295 3.667 3.960 0.004 0.000 0.216 253 G HA3 -0.295 3.667 3.960 0.004 0.000 0.216 253 G C 1.426 176.236 174.900 -0.150 0.000 1.186 253 G CA 0.552 45.582 45.100 -0.117 0.000 0.779 253 G HN 0.143 nan 8.290 nan 0.000 0.543 254 K N 1.233 121.560 120.400 -0.122 0.000 2.189 254 K HA -0.189 4.133 4.320 0.004 0.000 0.207 254 K C 2.188 178.723 176.600 -0.109 0.000 1.046 254 K CA 1.616 57.836 56.287 -0.111 0.000 0.928 254 K CB -0.284 32.165 32.500 -0.084 0.000 0.720 254 K HN 0.334 nan 8.250 nan 0.000 0.458 255 K N 0.355 120.690 120.400 -0.109 0.000 2.365 255 K HA 0.005 4.327 4.320 0.004 0.000 0.199 255 K C 2.062 178.579 176.600 -0.139 0.000 1.045 255 K CA 0.544 56.767 56.287 -0.106 0.000 0.962 255 K CB 0.015 32.460 32.500 -0.092 0.000 0.759 255 K HN 0.159 nan 8.250 nan 0.000 0.469 256 L N 0.187 121.293 121.223 -0.195 0.000 2.291 256 L HA 0.007 4.349 4.340 0.004 0.000 0.214 256 L C 1.133 177.900 176.870 -0.171 0.000 1.120 256 L CA 0.639 55.328 54.840 -0.251 0.000 0.799 256 L CB -0.632 41.167 42.059 -0.433 0.000 0.925 256 L HN 0.373 nan 8.230 nan 0.000 0.446 257 G N 1.188 109.906 108.800 -0.136 0.000 2.295 257 G HA2 -0.269 3.693 3.960 0.004 0.000 0.287 257 G HA3 -0.269 3.693 3.960 0.004 0.000 0.287 257 G C 0.156 175.009 174.900 -0.078 0.000 1.055 257 G CA -0.167 44.877 45.100 -0.093 0.000 0.922 257 G HN 0.215 nan 8.290 nan 0.000 0.503 258 L N -1.112 120.050 121.223 -0.100 0.000 2.467 258 L HA 0.289 4.631 4.340 0.004 0.000 0.270 258 L C 1.492 178.343 176.870 -0.032 0.000 1.205 258 L CA 0.218 55.032 54.840 -0.044 0.000 0.828 258 L CB 0.514 42.538 42.059 -0.059 0.000 1.101 258 L HN 0.352 nan 8.230 nan 0.000 0.479 259 E N 0.282 120.490 120.200 0.014 0.000 2.465 259 E HA 0.019 4.371 4.350 0.004 0.000 0.209 259 E C 0.274 176.678 176.600 -0.327 0.000 0.951 259 E CA 0.375 56.690 56.400 -0.143 0.000 0.997 259 E CB 0.570 30.180 29.700 -0.149 0.000 1.025 259 E HN 0.566 nan 8.360 nan 0.000 0.500 260 Y N -1.161 119.216 120.300 0.127 0.000 2.972 260 Y HA 0.112 4.664 4.550 0.003 0.000 0.229 260 Y C 0.445 176.540 175.900 0.324 0.000 0.980 260 Y CA -0.487 57.765 58.100 0.252 0.000 1.475 260 Y CB -0.159 38.469 38.460 0.279 0.000 1.459 260 Y HN -0.066 nan 8.280 nan 0.000 0.460 261 Y N 3.012 123.436 120.300 0.206 0.000 2.526 261 Y HA 0.182 4.734 4.550 0.003 0.000 0.330 261 Y C -0.480 175.478 175.900 0.097 0.000 1.156 261 Y CA -0.907 57.249 58.100 0.093 0.000 1.419 261 Y CB 0.261 38.653 38.460 -0.112 0.000 1.250 261 Y HN 0.117 nan 8.280 nan 0.000 0.540 262 D N 8.867 129.030 120.400 -0.395 0.000 2.477 262 D HA 0.279 4.921 4.640 0.004 0.000 0.239 262 D C -2.060 173.820 176.300 -0.700 0.000 1.102 262 D CA -2.420 51.317 54.000 -0.438 0.000 0.901 262 D CB 1.371 42.093 40.800 -0.130 0.000 1.026 262 D HN 0.375 nan 8.370 nan 0.000 0.515 263 P HA -0.059 nan 4.420 nan 0.000 0.228 263 P C 0.609 177.784 177.300 -0.208 0.000 1.151 263 P CA 0.572 63.342 63.100 -0.549 0.000 0.770 263 P CB 0.644 32.127 31.700 -0.363 0.000 0.786 264 D N -0.069 120.220 120.400 -0.186 0.000 2.269 264 D HA -0.047 4.596 4.640 0.004 0.000 0.208 264 D C 0.697 176.974 176.300 -0.039 0.000 0.963 264 D CA 1.054 54.999 54.000 -0.092 0.000 0.864 264 D CB -0.040 40.708 40.800 -0.087 0.000 0.936 264 D HN 0.149 nan 8.370 nan 0.000 0.505 265 K N -0.842 119.535 120.400 -0.037 0.000 3.163 265 K HA 0.105 4.427 4.320 0.004 0.000 0.186 265 K C -0.027 176.620 176.600 0.078 0.000 1.111 265 K CA -0.192 56.108 56.287 0.023 0.000 0.918 265 K CB 0.698 33.206 32.500 0.012 0.000 1.059 265 K HN 0.037 nan 8.250 nan 0.000 0.558 266 H N 2.484 121.557 119.070 0.004 0.000 2.422 266 H HA -0.156 4.402 4.556 0.004 0.000 0.298 266 H C 1.927 177.334 175.328 0.131 0.000 1.098 266 H CA 2.175 58.260 56.048 0.061 0.000 1.315 266 H CB 0.562 30.340 29.762 0.028 0.000 1.382 266 H HN 0.416 nan 8.280 nan 0.000 0.523 267 E N 0.081 120.351 120.200 0.117 0.000 2.333 267 E HA -0.136 4.216 4.350 0.004 0.000 0.198 267 E C 1.654 178.363 176.600 0.181 0.000 1.007 267 E CA 1.514 58.020 56.400 0.175 0.000 0.845 267 E CB -0.873 28.901 29.700 0.123 0.000 0.766 267 E HN 0.651 nan 8.360 nan 0.000 0.507 268 T N -1.503 113.100 114.554 0.081 0.000 3.148 268 T HA 0.072 4.424 4.350 0.004 0.000 0.253 268 T C 1.641 176.356 174.700 0.025 0.000 1.134 268 T CA 0.166 62.310 62.100 0.074 0.000 1.051 268 T CB -0.189 68.717 68.868 0.064 0.000 0.959 268 T HN 0.102 nan 8.240 nan 0.000 0.525 269 L N -0.052 121.074 121.223 -0.162 0.000 2.552 269 L HA 0.425 4.767 4.340 0.004 0.000 0.227 269 L C 0.404 177.027 176.870 -0.411 0.000 1.146 269 L CA 0.816 55.461 54.840 -0.325 0.000 0.858 269 L CB -0.448 41.161 42.059 -0.750 0.000 0.969 269 L HN 0.263 nan 8.230 nan 0.000 0.451 270 F N -0.747 119.258 119.950 0.091 0.000 2.750 270 F HA 0.314 4.842 4.527 0.003 0.000 0.297 270 F C 0.994 176.913 175.800 0.197 0.000 1.138 270 F CA -0.508 57.594 58.000 0.171 0.000 1.346 270 F CB -0.482 38.553 39.000 0.058 0.000 0.965 270 F HN 0.042 nan 8.300 nan 0.000 0.514 271 Q N 2.156 122.097 119.800 0.235 0.000 2.337 271 Q HA 0.376 4.718 4.340 0.004 0.000 0.270 271 Q C -0.672 175.416 176.000 0.147 0.000 1.002 271 Q CA 0.097 55.999 55.803 0.165 0.000 0.888 271 Q CB 0.804 29.593 28.738 0.085 0.000 1.222 271 Q HN 0.315 nan 8.270 nan 0.000 0.400 272 M N 5.167 124.827 119.600 0.100 0.000 2.333 272 M HA 0.397 4.879 4.480 0.004 0.000 0.286 272 M C -2.637 173.631 176.300 -0.054 0.000 1.113 272 M CA -1.598 53.690 55.300 -0.020 0.000 0.959 272 M CB 1.901 34.512 32.600 0.019 0.000 1.776 272 M HN 0.390 nan 8.290 nan 0.000 0.492 273 P HA 0.168 nan 4.420 nan 0.000 0.262 273 P C 0.101 177.353 177.300 -0.080 0.000 1.182 273 P CA 0.082 63.156 63.100 -0.043 0.000 0.761 273 P CB 0.556 32.238 31.700 -0.030 0.000 0.795 274 R N 3.361 123.894 120.500 0.055 0.000 2.096 274 R HA -0.241 4.101 4.340 0.004 0.000 0.240 274 R C 2.043 178.362 176.300 0.032 0.000 1.139 274 R CA 1.954 58.087 56.100 0.055 0.000 0.952 274 R CB -0.766 29.593 30.300 0.100 0.000 0.854 274 R HN 0.647 nan 8.270 nan 0.000 0.436 275 Y N -0.657 119.656 120.300 0.021 0.000 2.274 275 Y HA -0.095 4.457 4.550 0.003 0.000 0.290 275 Y C 1.725 177.625 175.900 -0.001 0.000 1.145 275 Y CA 1.044 59.152 58.100 0.014 0.000 1.203 275 Y CB -0.528 37.945 38.460 0.021 0.000 0.984 275 Y HN 0.031 nan 8.280 nan 0.000 0.533 276 I N -0.031 119.996 120.570 -0.904 0.000 2.202 276 I HA -0.223 3.949 4.170 0.004 0.000 0.242 276 I C 2.322 178.242 176.117 -0.329 0.000 1.091 276 I CA 1.147 62.037 61.300 -0.683 0.000 1.368 276 I CB -0.483 37.078 38.000 -0.732 0.000 1.058 276 I HN 0.159 nan 8.210 nan 0.000 0.410 277 V N 0.592 120.352 119.914 -0.257 0.000 2.392 277 V HA -0.302 3.820 4.120 0.004 0.000 0.249 277 V C 2.291 178.340 176.094 -0.076 0.000 1.059 277 V CA 1.788 64.003 62.300 -0.141 0.000 1.051 277 V CB -0.755 31.057 31.823 -0.018 0.000 0.658 277 V HN 0.502 nan 8.190 nan 0.000 0.455 278 Q N -1.018 118.753 119.800 -0.049 0.000 2.437 278 Q HA -0.011 4.331 4.340 0.004 0.000 0.210 278 Q C 1.983 177.975 176.000 -0.013 0.000 0.972 278 Q CA 0.936 56.736 55.803 -0.005 0.000 0.903 278 Q CB -0.099 28.658 28.738 0.033 0.000 0.967 278 Q HN 0.612 nan 8.270 nan 0.000 0.486 279 M N 0.050 119.620 119.600 -0.049 0.000 2.509 279 M HA 0.096 4.578 4.480 0.004 0.000 0.250 279 M C 0.534 176.798 176.300 -0.059 0.000 1.132 279 M CA 0.165 55.442 55.300 -0.038 0.000 1.080 279 M CB 0.274 32.850 32.600 -0.038 0.000 1.408 279 M HN 0.138 nan 8.290 nan 0.000 0.484 280 L N 0.000 121.165 121.223 -0.096 0.000 2.949 280 L HA 0.000 4.342 4.340 0.004 0.000 0.249 280 L CA 0.000 54.773 54.840 -0.112 0.000 0.813 280 L CB 0.000 41.961 42.059 -0.163 0.000 0.961 280 L HN 0.000 nan 8.230 nan 0.000 0.502