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 3l6e_1_B DATA FIRST_RESID 3 DATA SEQUENCE LGHIIVTGAG SGLGRALTIG LVERGHQVSX XGRRYQRLQQ QELLLGNAVI DATA SEQUENCE GIVADLAHHE DVDVAFAAAV EWGGLPELVL HCAGTGEFXX XXXYTAEQIR DATA SEQUENCE RVXESNLVST ILVAQQTVRL IGERGGVLAN VLSSAAQVGK ANESLYCASK DATA SEQUENCE WGXRGFLESL RAELKDSPLR LVNLYPSGIR SEFXXXXXXX XXXXFXTPED DATA SEQUENCE AAAYXLDALE ARSSCHVTDL FIGRNE 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 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.933 176.870 0.105 0.000 1.165 3 L CA 0.000 54.813 54.840 -0.045 0.000 0.813 3 L CB 0.000 42.048 42.059 -0.018 0.000 0.961 4 G N -1.521 107.437 108.800 0.265 0.000 2.537 4 G HA2 0.291 4.251 3.960 -0.000 0.000 0.297 4 G HA3 0.291 4.251 3.960 -0.000 0.000 0.297 4 G C -0.848 174.222 174.900 0.283 0.000 1.310 4 G CA -0.300 44.932 45.100 0.220 0.000 1.027 4 G HN 0.831 nan 8.290 nan 0.000 0.505 5 H N -0.088 119.034 119.070 0.086 0.000 2.848 5 H HA 0.221 4.776 4.556 -0.000 0.000 0.317 5 H C -0.455 174.907 175.328 0.057 0.000 1.046 5 H CA -0.252 55.844 56.048 0.080 0.000 1.470 5 H CB 0.397 30.185 29.762 0.044 0.000 1.483 5 H HN -0.021 nan 8.280 nan 0.000 0.548 6 I N 6.846 127.296 120.570 -0.200 0.000 2.603 6 I HA 0.240 4.410 4.170 -0.000 0.000 0.300 6 I C 0.167 176.079 176.117 -0.341 0.000 1.017 6 I CA -0.863 60.266 61.300 -0.285 0.000 1.098 6 I CB 1.952 39.828 38.000 -0.207 0.000 1.279 6 I HN 0.565 nan 8.210 nan 0.000 0.437 7 I N 4.964 125.367 120.570 -0.278 0.000 2.339 7 I HA 0.353 4.523 4.170 -0.000 0.000 0.290 7 I C -0.496 175.554 176.117 -0.111 0.000 0.994 7 I CA -0.730 60.450 61.300 -0.200 0.000 1.191 7 I CB 1.934 39.804 38.000 -0.216 0.000 1.343 7 I HN 0.146 nan 8.210 nan 0.000 0.458 8 V N 5.517 125.374 119.914 -0.095 0.000 2.409 8 V HA 0.342 4.461 4.120 -0.000 0.000 0.291 8 V C 0.237 176.295 176.094 -0.060 0.000 1.020 8 V CA -0.459 61.803 62.300 -0.064 0.000 0.848 8 V CB 1.690 33.478 31.823 -0.059 0.000 0.990 8 V HN 0.710 nan 8.190 nan 0.000 0.430 9 T N 2.835 117.374 114.554 -0.024 0.000 2.918 9 T HA 0.526 4.876 4.350 -0.000 0.000 0.283 9 T C 1.010 175.669 174.700 -0.068 0.000 1.001 9 T CA 0.636 62.733 62.100 -0.006 0.000 1.041 9 T CB 1.322 70.278 68.868 0.148 0.000 1.028 9 T HN 1.395 nan 8.240 nan 0.000 0.511 10 G N 0.891 109.654 108.800 -0.063 0.000 2.323 10 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.292 10 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.292 10 G C 0.901 175.762 174.900 -0.065 0.000 1.040 10 G CA 0.339 45.393 45.100 -0.076 0.000 0.942 10 G HN 1.033 nan 8.290 nan 0.000 0.506 11 A N -0.748 122.039 122.820 -0.055 0.000 2.119 11 A HA 0.404 4.724 4.320 -0.000 0.000 0.217 11 A C 2.463 180.018 177.584 -0.048 0.000 1.153 11 A CA 2.050 54.055 52.037 -0.054 0.000 0.692 11 A CB -0.136 18.829 19.000 -0.059 0.000 0.799 11 A HN 1.515 nan 8.150 nan 0.000 0.458 12 G N -0.218 108.555 108.800 -0.045 0.000 2.838 12 G HA2 0.226 4.186 3.960 -0.000 0.000 0.210 12 G HA3 0.226 4.186 3.960 -0.000 0.000 0.210 12 G C 0.945 175.823 174.900 -0.038 0.000 1.153 12 G CA 0.683 45.758 45.100 -0.043 0.000 0.778 12 G HN 0.680 nan 8.290 nan 0.000 0.539 13 S N -0.146 115.530 115.700 -0.039 0.000 2.580 13 S HA 0.379 4.849 4.470 -0.000 0.000 0.266 13 S C 1.833 176.415 174.600 -0.030 0.000 1.354 13 S CA 0.312 58.491 58.200 -0.034 0.000 1.008 13 S CB 1.214 64.386 63.200 -0.047 0.000 0.898 13 S HN 0.274 nan 8.310 nan 0.000 0.555 14 G N 0.645 109.433 108.800 -0.020 0.000 2.529 14 G HA2 -0.225 3.734 3.960 -0.000 0.000 0.219 14 G HA3 -0.225 3.734 3.960 -0.000 0.000 0.219 14 G C 1.201 176.087 174.900 -0.024 0.000 1.177 14 G CA 1.141 46.230 45.100 -0.018 0.000 0.773 14 G HN 0.677 nan 8.290 nan 0.000 0.573 15 L N 1.542 122.747 121.223 -0.029 0.000 2.005 15 L HA 0.169 4.509 4.340 -0.000 0.000 0.207 15 L C 2.928 179.775 176.870 -0.038 0.000 1.072 15 L CA 2.461 57.282 54.840 -0.032 0.000 0.744 15 L CB -1.181 40.853 42.059 -0.041 0.000 0.895 15 L HN 0.194 nan 8.230 nan 0.000 0.433 16 G N -0.707 108.063 108.800 -0.049 0.000 2.469 16 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.219 16 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.219 16 G C 1.822 176.698 174.900 -0.040 0.000 1.150 16 G CA 0.956 46.025 45.100 -0.052 0.000 0.763 16 G HN 0.438 nan 8.290 nan 0.000 0.561 17 R N 0.586 121.065 120.500 -0.035 0.000 2.062 17 R HA 0.047 4.387 4.340 -0.000 0.000 0.231 17 R C 2.891 179.178 176.300 -0.022 0.000 1.136 17 R CA 1.513 57.595 56.100 -0.030 0.000 0.948 17 R CB -0.507 29.775 30.300 -0.029 0.000 0.845 17 R HN 0.261 nan 8.270 nan 0.000 0.430 18 A N 1.298 124.105 122.820 -0.021 0.000 1.940 18 A HA -0.152 4.168 4.320 -0.000 0.000 0.219 18 A C 2.250 179.827 177.584 -0.011 0.000 1.176 18 A CA 1.303 53.331 52.037 -0.015 0.000 0.631 18 A CB -0.552 18.439 19.000 -0.015 0.000 0.814 18 A HN 0.379 nan 8.150 nan 0.000 0.446 19 L N -0.862 120.352 121.223 -0.016 0.000 2.027 19 L HA -0.162 4.178 4.340 -0.000 0.000 0.206 19 L C 2.866 179.731 176.870 -0.008 0.000 1.074 19 L CA 1.802 56.633 54.840 -0.015 0.000 0.745 19 L CB -0.847 41.194 42.059 -0.028 0.000 0.898 19 L HN 0.390 nan 8.230 nan 0.000 0.433 20 T N 0.240 114.787 114.554 -0.012 0.000 2.652 20 T HA -0.211 4.139 4.350 -0.000 0.000 0.267 20 T C 1.881 176.592 174.700 0.018 0.000 1.039 20 T CA 1.612 63.712 62.100 0.000 0.000 1.153 20 T CB -0.323 68.538 68.868 -0.012 0.000 0.863 20 T HN 0.166 nan 8.240 nan 0.000 0.428 21 I N 1.345 121.920 120.570 0.009 0.000 2.163 21 I HA -0.170 4.000 4.170 -0.000 0.000 0.243 21 I C 2.946 179.078 176.117 0.025 0.000 1.085 21 I CA 1.503 62.811 61.300 0.014 0.000 1.347 21 I CB -0.859 37.142 38.000 0.001 0.000 1.044 21 I HN 0.350 nan 8.210 nan 0.000 0.408 22 G N 0.832 109.645 108.800 0.021 0.000 2.469 22 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.219 22 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.219 22 G C 1.554 176.494 174.900 0.068 0.000 1.150 22 G CA 0.568 45.687 45.100 0.031 0.000 0.763 22 G HN 0.147 nan 8.290 nan 0.000 0.561 23 L N 0.448 121.722 121.223 0.085 0.000 2.044 23 L HA 0.061 4.401 4.340 -0.000 0.000 0.205 23 L C 3.168 180.162 176.870 0.206 0.000 1.075 23 L CA 0.783 55.729 54.840 0.177 0.000 0.747 23 L CB -1.013 41.098 42.059 0.087 0.000 0.903 23 L HN 0.120 nan 8.230 nan 0.000 0.435 24 V N -0.412 119.578 119.914 0.126 0.000 2.392 24 V HA -0.274 3.846 4.120 -0.000 0.000 0.249 24 V C 2.433 178.566 176.094 0.064 0.000 1.059 24 V CA 1.467 63.829 62.300 0.104 0.000 1.051 24 V CB -0.448 31.422 31.823 0.079 0.000 0.658 24 V HN 0.483 nan 8.190 nan 0.000 0.455 25 E N -0.190 120.041 120.200 0.051 0.000 2.150 25 E HA -0.163 4.187 4.350 -0.000 0.000 0.193 25 E C 2.270 178.877 176.600 0.012 0.000 0.985 25 E CA 0.723 57.138 56.400 0.026 0.000 0.814 25 E CB -0.103 29.609 29.700 0.020 0.000 0.752 25 E HN 0.526 nan 8.360 nan 0.000 0.466 26 R N -0.670 119.848 120.500 0.031 0.000 2.323 26 R HA 0.008 4.348 4.340 -0.000 0.000 0.198 26 R C 1.195 177.400 176.300 -0.158 0.000 0.988 26 R CA 0.575 56.663 56.100 -0.020 0.000 1.041 26 R CB 0.328 30.666 30.300 0.064 0.000 0.926 26 R HN 0.280 nan 8.270 nan 0.000 0.476 27 G N -0.271 108.464 108.800 -0.108 0.000 2.195 27 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.224 27 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.224 27 G C -0.054 174.766 174.900 -0.135 0.000 0.990 27 G CA -0.416 44.602 45.100 -0.138 0.000 0.639 27 G HN 0.357 nan 8.290 nan 0.000 0.514 28 H N 0.939 120.035 119.070 0.045 0.000 2.771 28 H HA 0.351 4.907 4.556 -0.000 0.000 0.364 28 H C 0.413 175.803 175.328 0.104 0.000 1.133 28 H CA 0.326 56.414 56.048 0.066 0.000 1.423 28 H CB 0.585 30.386 29.762 0.065 0.000 1.425 28 H HN 0.211 nan 8.280 nan 0.000 0.606 29 Q N 1.556 121.526 119.800 0.282 0.000 2.256 29 Q HA 0.318 4.658 4.340 -0.000 0.000 0.254 29 Q C -0.573 175.715 176.000 0.480 0.000 0.916 29 Q CA -0.597 55.407 55.803 0.334 0.000 0.932 29 Q CB 2.074 30.889 28.738 0.129 0.000 1.207 29 Q HN 0.305 nan 8.270 nan 0.000 0.426 30 V N 2.060 122.272 119.914 0.497 0.000 2.443 30 V HA 0.307 4.427 4.120 -0.000 0.000 0.293 30 V C 0.165 176.388 176.094 0.215 0.000 1.021 30 V CA -0.542 61.941 62.300 0.305 0.000 0.848 30 V CB 1.853 33.753 31.823 0.128 0.000 0.998 30 V HN 0.706 nan 8.190 nan 0.000 0.424 35 R N -0.749 119.772 120.500 0.035 0.000 2.237 35 R HA 0.128 4.468 4.340 -0.000 0.000 0.195 35 R C 0.620 176.980 176.300 0.099 0.000 0.956 35 R CA 0.069 56.209 56.100 0.066 0.000 1.029 35 R CB 0.364 30.701 30.300 0.062 0.000 0.972 35 R HN 0.262 nan 8.270 nan 0.000 0.493 36 R N 1.973 122.505 120.500 0.052 0.000 2.325 36 R HA 0.021 4.361 4.340 -0.000 0.000 0.323 36 R C 0.516 176.809 176.300 -0.012 0.000 1.177 36 R CA -0.199 55.910 56.100 0.015 0.000 1.018 36 R CB 0.201 30.476 30.300 -0.041 0.000 1.070 36 R HN 0.283 nan 8.270 nan 0.000 0.495 37 Y N 1.196 121.483 120.300 -0.020 0.000 2.314 37 Y HA -0.127 4.423 4.550 -0.000 0.000 0.293 37 Y C 1.257 177.140 175.900 -0.028 0.000 1.129 37 Y CA 0.833 58.916 58.100 -0.027 0.000 1.201 37 Y CB -0.090 38.356 38.460 -0.024 0.000 0.999 37 Y HN 0.348 nan 8.280 nan 0.000 0.541 38 Q N 0.715 120.049 119.800 -0.776 0.000 2.123 38 Q HA -0.017 4.323 4.340 -0.000 0.000 0.199 38 Q C 2.231 178.097 176.000 -0.222 0.000 0.966 38 Q CA 1.397 56.916 55.803 -0.472 0.000 0.845 38 Q CB -0.207 28.228 28.738 -0.505 0.000 0.907 38 Q HN 0.441 nan 8.270 nan 0.000 0.439 39 R N 0.341 120.726 120.500 -0.191 0.000 2.073 39 R HA -0.081 4.259 4.340 -0.000 0.000 0.234 39 R C 2.151 178.402 176.300 -0.081 0.000 1.134 39 R CA 1.306 57.340 56.100 -0.111 0.000 0.952 39 R CB -0.393 29.854 30.300 -0.089 0.000 0.850 39 R HN 0.218 nan 8.270 nan 0.000 0.433 40 L N 0.460 121.640 121.223 -0.071 0.000 2.042 40 L HA -0.270 4.069 4.340 -0.000 0.000 0.210 40 L C 2.541 179.379 176.870 -0.053 0.000 1.076 40 L CA 1.540 56.347 54.840 -0.055 0.000 0.749 40 L CB -0.537 41.500 42.059 -0.036 0.000 0.893 40 L HN 0.326 nan 8.230 nan 0.000 0.432 41 Q N -0.412 119.360 119.800 -0.046 0.000 2.084 41 Q HA -0.253 4.086 4.340 -0.000 0.000 0.202 41 Q C 2.304 178.279 176.000 -0.041 0.000 0.978 41 Q CA 1.555 57.337 55.803 -0.033 0.000 0.844 41 Q CB -0.123 28.606 28.738 -0.015 0.000 0.898 41 Q HN 0.567 nan 8.270 nan 0.000 0.426 42 Q N 0.473 120.241 119.800 -0.053 0.000 2.030 42 Q HA -0.240 4.100 4.340 -0.000 0.000 0.204 42 Q C 2.092 178.069 176.000 -0.038 0.000 0.986 42 Q CA 1.564 57.340 55.803 -0.046 0.000 0.843 42 Q CB -0.068 28.638 28.738 -0.054 0.000 0.904 42 Q HN 0.403 nan 8.270 nan 0.000 0.420 43 Q N 0.315 120.089 119.800 -0.043 0.000 2.170 43 Q HA -0.180 4.159 4.340 -0.000 0.000 0.203 43 Q C 1.867 177.846 176.000 -0.036 0.000 0.976 43 Q CA 1.086 56.866 55.803 -0.037 0.000 0.858 43 Q CB 0.062 28.774 28.738 -0.043 0.000 0.907 43 Q HN 0.406 nan 8.270 nan 0.000 0.433 44 E N 0.372 120.545 120.200 -0.045 0.000 2.077 44 E HA -0.174 4.176 4.350 -0.000 0.000 0.193 44 E C 1.925 178.511 176.600 -0.024 0.000 0.989 44 E CA 0.827 57.200 56.400 -0.046 0.000 0.800 44 E CB -0.019 29.647 29.700 -0.058 0.000 0.746 44 E HN 0.347 nan 8.360 nan 0.000 0.452 45 L N 0.385 121.595 121.223 -0.021 0.000 2.156 45 L HA -0.142 4.198 4.340 -0.000 0.000 0.208 45 L C 2.436 179.301 176.870 -0.008 0.000 1.095 45 L CA 0.291 55.124 54.840 -0.012 0.000 0.770 45 L CB -0.110 41.941 42.059 -0.014 0.000 0.914 45 L HN 0.158 nan 8.230 nan 0.000 0.439 46 L N -0.779 120.437 121.223 -0.011 0.000 2.179 46 L HA -0.081 4.259 4.340 -0.000 0.000 0.208 46 L C 1.842 178.713 176.870 0.001 0.000 1.096 46 L CA 1.648 56.483 54.840 -0.007 0.000 0.779 46 L CB 0.079 42.131 42.059 -0.012 0.000 0.922 46 L HN 0.127 nan 8.230 nan 0.000 0.443 47 L N -1.681 119.545 121.223 0.004 0.000 2.701 47 L HA 0.429 4.769 4.340 -0.000 0.000 0.238 47 L C 1.480 178.370 176.870 0.033 0.000 1.106 47 L CA 0.199 55.050 54.840 0.019 0.000 0.898 47 L CB -0.438 41.633 42.059 0.021 0.000 1.188 47 L HN 0.392 nan 8.230 nan 0.000 0.508 48 G N 1.383 110.198 108.800 0.025 0.000 2.583 48 G HA2 -0.396 3.564 3.960 -0.000 0.000 0.292 48 G HA3 -0.396 3.564 3.960 -0.000 0.000 0.292 48 G C 0.648 175.590 174.900 0.071 0.000 1.203 48 G CA 0.531 45.654 45.100 0.038 0.000 0.987 48 G HN 0.266 nan 8.290 nan 0.000 0.554 49 N N 1.454 120.211 118.700 0.096 0.000 2.520 49 N HA 0.131 4.870 4.740 -0.000 0.000 0.185 49 N C 2.267 177.929 175.510 0.254 0.000 1.068 49 N CA 1.595 54.740 53.050 0.159 0.000 0.911 49 N CB -0.421 38.132 38.487 0.109 0.000 0.961 49 N HN 0.885 nan 8.380 nan 0.000 0.446 50 A N 0.009 122.948 122.820 0.199 0.000 2.167 50 A HA 0.119 4.439 4.320 -0.000 0.000 0.214 50 A C 0.903 178.700 177.584 0.355 0.000 1.151 50 A CA 0.376 52.560 52.037 0.245 0.000 0.735 50 A CB 0.037 19.125 19.000 0.147 0.000 0.802 50 A HN 0.073 nan 8.150 nan 0.000 0.467 51 V N -3.617 116.422 119.914 0.208 0.000 3.040 51 V HA 0.763 4.883 4.120 -0.000 0.000 0.312 51 V C -0.554 175.272 176.094 -0.447 0.000 1.115 51 V CA -1.123 61.147 62.300 -0.050 0.000 0.998 51 V CB 1.888 33.677 31.823 -0.057 0.000 1.042 51 V HN 0.191 nan 8.190 nan 0.000 0.433 52 I N 1.449 121.523 120.570 -0.826 0.000 2.582 52 I HA 0.782 4.952 4.170 -0.000 0.000 0.292 52 I C 0.356 176.202 176.117 -0.451 0.000 1.066 52 I CA -0.551 60.255 61.300 -0.823 0.000 1.053 52 I CB 1.929 39.017 38.000 -1.520 0.000 1.241 52 I HN 1.040 nan 8.210 nan 0.000 0.421 53 G N 7.920 116.545 108.800 -0.292 0.000 2.327 53 G HA2 0.570 4.530 3.960 -0.000 0.000 0.302 53 G HA3 0.570 4.530 3.960 -0.000 0.000 0.302 53 G C -0.829 173.980 174.900 -0.152 0.000 1.113 53 G CA -0.331 44.663 45.100 -0.176 0.000 0.921 53 G HN 0.512 nan 8.290 nan 0.000 0.425 54 I N 2.809 123.300 120.570 -0.133 0.000 2.382 54 I HA 0.175 4.345 4.170 -0.000 0.000 0.286 54 I C -0.160 175.923 176.117 -0.056 0.000 1.002 54 I CA -0.880 60.358 61.300 -0.103 0.000 1.135 54 I CB 2.228 40.151 38.000 -0.130 0.000 1.288 54 I HN 0.092 nan 8.210 nan 0.000 0.448 55 V N 5.686 125.583 119.914 -0.027 0.000 2.530 55 V HA 0.735 4.855 4.120 -0.000 0.000 0.282 55 V C 0.356 176.452 176.094 0.004 0.000 1.048 55 V CA -0.246 62.056 62.300 0.004 0.000 0.997 55 V CB 0.987 32.819 31.823 0.015 0.000 0.987 55 V HN 0.850 nan 8.190 nan 0.000 0.477 56 A N 3.403 126.237 122.820 0.023 0.000 2.512 56 A HA 0.537 4.857 4.320 -0.000 0.000 0.294 56 A C -1.108 176.518 177.584 0.070 0.000 1.054 56 A CA -0.617 51.446 52.037 0.044 0.000 0.756 56 A CB 1.425 20.447 19.000 0.037 0.000 1.293 56 A HN 0.710 nan 8.150 nan 0.000 0.395 57 D N 3.015 123.475 120.400 0.100 0.000 2.441 57 D HA 0.310 4.949 4.640 -0.000 0.000 0.221 57 D C 0.652 177.034 176.300 0.136 0.000 1.156 57 D CA -0.203 53.878 54.000 0.135 0.000 0.896 57 D CB 0.349 41.281 40.800 0.221 0.000 1.028 57 D HN 0.442 nan 8.370 nan 0.000 0.509 58 L N 2.668 123.955 121.223 0.107 0.000 2.675 58 L HA 0.029 4.368 4.340 -0.000 0.000 0.238 58 L C 1.913 178.817 176.870 0.056 0.000 1.155 58 L CA 0.294 55.200 54.840 0.110 0.000 0.881 58 L CB -0.153 41.998 42.059 0.153 0.000 1.008 58 L HN 0.410 nan 8.230 nan 0.000 0.443 59 A N -1.838 120.981 122.820 -0.002 0.000 2.147 59 A HA 0.027 4.347 4.320 -0.000 0.000 0.211 59 A C 0.333 177.798 177.584 -0.200 0.000 1.160 59 A CA 0.125 52.089 52.037 -0.123 0.000 0.781 59 A CB -0.292 18.585 19.000 -0.204 0.000 0.842 59 A HN 0.384 nan 8.150 nan 0.000 0.475 60 H N -1.016 118.089 119.070 0.058 0.000 2.597 60 H HA 0.253 4.809 4.556 -0.000 0.000 0.303 60 H C 1.032 176.421 175.328 0.101 0.000 1.057 60 H CA -0.353 55.738 56.048 0.071 0.000 1.261 60 H CB 0.504 30.297 29.762 0.051 0.000 1.397 60 H HN 0.403 nan 8.280 nan 0.000 0.461 61 H N 2.817 121.948 119.070 0.101 0.000 2.330 61 H HA -0.248 4.308 4.556 -0.000 0.000 0.290 61 H C 1.548 176.918 175.328 0.069 0.000 1.111 61 H CA 2.059 58.140 56.048 0.055 0.000 1.226 61 H CB 0.541 30.322 29.762 0.032 0.000 1.355 61 H HN 0.754 nan 8.280 nan 0.000 0.485 62 E N -0.174 120.117 120.200 0.153 0.000 2.077 62 E HA -0.153 4.197 4.350 -0.000 0.000 0.193 62 E C 1.779 178.412 176.600 0.055 0.000 0.989 62 E CA 1.260 57.705 56.400 0.074 0.000 0.800 62 E CB 0.038 29.778 29.700 0.067 0.000 0.746 62 E HN 0.522 nan 8.360 nan 0.000 0.452 63 D N -0.305 120.148 120.400 0.089 0.000 2.178 63 D HA -0.123 4.517 4.640 -0.000 0.000 0.201 63 D C 1.935 178.291 176.300 0.093 0.000 0.980 63 D CA 0.583 54.633 54.000 0.082 0.000 0.842 63 D CB 0.009 40.874 40.800 0.107 0.000 0.948 63 D HN 0.016 nan 8.370 nan 0.000 0.472 64 V N 1.217 121.185 119.914 0.090 0.000 2.307 64 V HA -0.199 3.921 4.120 -0.000 0.000 0.245 64 V C 1.745 177.929 176.094 0.150 0.000 1.045 64 V CA 1.689 64.067 62.300 0.131 0.000 1.024 64 V CB -0.421 31.412 31.823 0.017 0.000 0.651 64 V HN 0.118 nan 8.190 nan 0.000 0.449 65 D N 0.316 120.712 120.400 -0.006 0.000 2.097 65 D HA -0.145 4.495 4.640 -0.000 0.000 0.195 65 D C 2.193 178.543 176.300 0.084 0.000 0.989 65 D CA 1.371 55.370 54.000 -0.001 0.000 0.827 65 D CB -0.571 40.187 40.800 -0.069 0.000 0.966 65 D HN 0.308 nan 8.370 nan 0.000 0.456 66 V N 1.429 121.381 119.914 0.063 0.000 2.407 66 V HA -0.236 3.884 4.120 -0.000 0.000 0.248 66 V C 2.500 178.635 176.094 0.068 0.000 1.055 66 V CA 1.761 64.095 62.300 0.056 0.000 1.049 66 V CB -0.765 31.078 31.823 0.033 0.000 0.662 66 V HN 0.200 nan 8.190 nan 0.000 0.455 67 A N -0.706 122.168 122.820 0.089 0.000 1.898 67 A HA -0.157 4.163 4.320 -0.000 0.000 0.216 67 A C 2.023 179.584 177.584 -0.037 0.000 1.181 67 A CA 1.752 53.797 52.037 0.014 0.000 0.620 67 A CB -0.639 18.363 19.000 0.002 0.000 0.819 67 A HN 0.492 nan 8.150 nan 0.000 0.442 68 F N -0.198 119.762 119.950 0.017 0.000 2.293 68 F HA 0.081 4.608 4.527 -0.000 0.000 0.297 68 F C 2.716 178.548 175.800 0.053 0.000 1.089 68 F CA 0.685 58.708 58.000 0.037 0.000 1.377 68 F CB -0.170 38.838 39.000 0.013 0.000 1.051 68 F HN 0.259 nan 8.300 nan 0.000 0.511 69 A N 0.305 123.239 122.820 0.190 0.000 1.858 69 A HA -0.136 4.183 4.320 -0.000 0.000 0.216 69 A C 2.416 180.062 177.584 0.103 0.000 1.190 69 A CA 1.874 53.985 52.037 0.123 0.000 0.617 69 A CB -1.330 17.721 19.000 0.084 0.000 0.827 69 A HN 0.295 nan 8.150 nan 0.000 0.443 70 A N -0.234 122.631 122.820 0.076 0.000 1.908 70 A HA 0.130 4.450 4.320 -0.000 0.000 0.218 70 A C 2.515 180.159 177.584 0.099 0.000 1.181 70 A CA 2.279 54.354 52.037 0.062 0.000 0.627 70 A CB -1.052 17.955 19.000 0.013 0.000 0.818 70 A HN 1.082 nan 8.150 nan 0.000 0.445 71 A N -0.661 122.207 122.820 0.080 0.000 1.858 71 A HA -0.016 4.303 4.320 -0.000 0.000 0.216 71 A C 2.235 179.987 177.584 0.279 0.000 1.190 71 A CA 1.875 54.013 52.037 0.168 0.000 0.617 71 A CB -0.978 18.040 19.000 0.030 0.000 0.827 71 A HN 0.417 nan 8.150 nan 0.000 0.443 72 V N 0.055 120.102 119.914 0.222 0.000 2.427 72 V HA -0.231 3.889 4.120 -0.000 0.000 0.248 72 V C 2.352 178.505 176.094 0.100 0.000 1.051 72 V CA 2.177 64.588 62.300 0.186 0.000 1.048 72 V CB -0.838 31.089 31.823 0.172 0.000 0.666 72 V HN 0.634 nan 8.190 nan 0.000 0.456 73 E N -1.209 119.057 120.200 0.110 0.000 2.153 73 E HA -0.269 4.081 4.350 -0.000 0.000 0.194 73 E C 1.910 178.563 176.600 0.089 0.000 0.988 73 E CA 1.660 58.109 56.400 0.082 0.000 0.811 73 E CB -0.172 29.578 29.700 0.084 0.000 0.746 73 E HN 0.799 nan 8.360 nan 0.000 0.466 74 W N 0.131 121.385 121.300 -0.076 0.000 2.481 74 W HA 0.054 4.714 4.660 -0.000 0.000 0.293 74 W C 1.814 178.209 176.519 -0.205 0.000 1.201 74 W CA 1.600 58.878 57.345 -0.112 0.000 1.328 74 W CB 0.082 29.486 29.460 -0.093 0.000 1.112 74 W HN -0.041 nan 8.180 nan 0.000 0.546 75 G N -0.844 107.706 108.800 -0.417 0.000 3.342 75 G HA2 0.428 4.388 3.960 -0.000 0.000 0.252 75 G HA3 0.428 4.388 3.960 -0.000 0.000 0.252 75 G C 0.454 174.983 174.900 -0.618 0.000 1.011 75 G CA 0.219 44.724 45.100 -0.991 0.000 0.869 75 G HN 0.698 nan 8.290 nan 0.000 0.514 76 G N 0.038 108.686 108.800 -0.253 0.000 2.760 76 G HA2 -0.162 3.797 3.960 -0.000 0.000 0.246 76 G HA3 -0.162 3.797 3.960 -0.000 0.000 0.246 76 G C -0.079 174.921 174.900 0.166 0.000 1.359 76 G CA -0.605 44.473 45.100 -0.037 0.000 0.861 76 G HN 0.622 nan 8.290 nan 0.000 0.541 77 L N 2.017 123.328 121.223 0.146 0.000 2.490 77 L HA 0.258 4.598 4.340 -0.000 0.000 0.274 77 L C -1.116 175.889 176.870 0.225 0.000 1.201 77 L CA -1.117 53.828 54.840 0.175 0.000 0.869 77 L CB 0.165 42.283 42.059 0.099 0.000 1.123 77 L HN 0.505 nan 8.230 nan 0.000 0.484 78 P HA 0.043 nan 4.420 nan 0.000 0.274 78 P C -0.189 177.120 177.300 0.016 0.000 1.231 78 P CA -0.417 62.682 63.100 -0.002 0.000 0.790 78 P CB 0.779 32.426 31.700 -0.087 0.000 0.951 79 E N 1.631 121.824 120.200 -0.011 0.000 2.318 79 E HA 0.081 4.431 4.350 -0.000 0.000 0.193 79 E C 0.020 176.598 176.600 -0.036 0.000 0.998 79 E CA 0.094 56.491 56.400 -0.005 0.000 0.859 79 E CB 0.038 29.748 29.700 0.017 0.000 0.812 79 E HN 0.246 nan 8.360 nan 0.000 0.492 80 L N 0.769 121.949 121.223 -0.072 0.000 2.526 80 L HA 0.416 4.756 4.340 -0.000 0.000 0.263 80 L C -1.788 175.039 176.870 -0.072 0.000 0.943 80 L CA -0.993 53.803 54.840 -0.073 0.000 0.859 80 L CB 2.456 44.453 42.059 -0.103 0.000 1.313 80 L HN -0.131 nan 8.230 nan 0.000 0.406 81 V N 6.063 125.967 119.914 -0.017 0.000 2.357 81 V HA 0.476 4.596 4.120 -0.000 0.000 0.284 81 V C -0.245 175.866 176.094 0.029 0.000 1.018 81 V CA -0.391 61.926 62.300 0.028 0.000 0.841 81 V CB 1.509 33.404 31.823 0.120 0.000 0.991 81 V HN 0.707 nan 8.190 nan 0.000 0.437 82 L N 5.506 126.739 121.223 0.017 0.000 2.295 82 L HA 0.500 4.840 4.340 -0.000 0.000 0.281 82 L C -0.274 176.632 176.870 0.059 0.000 1.018 82 L CA -0.384 54.463 54.840 0.013 0.000 0.841 82 L CB 0.642 42.681 42.059 -0.034 0.000 1.218 82 L HN 0.694 nan 8.230 nan 0.000 0.424 83 H N 4.715 123.772 119.070 -0.021 0.000 2.556 83 H HA 0.250 4.805 4.556 -0.000 0.000 0.310 83 H C -1.189 174.114 175.328 -0.042 0.000 1.057 83 H CA -0.614 55.427 56.048 -0.012 0.000 1.264 83 H CB 1.175 30.947 29.762 0.017 0.000 1.404 83 H HN 0.598 nan 8.280 nan 0.000 0.462 84 C N 5.979 125.022 119.300 -0.430 0.000 2.146 84 C HA 0.318 4.778 4.460 -0.000 0.000 0.338 84 C C 1.740 176.401 174.990 -0.549 0.000 1.074 84 C CA -0.172 58.613 59.018 -0.390 0.000 1.527 84 C CB -0.963 26.649 27.740 -0.213 0.000 1.915 84 C HN 0.930 nan 8.230 nan 0.000 0.453 85 A N 2.346 124.800 122.820 -0.609 0.000 1.855 85 A HA 0.318 4.638 4.320 -0.000 0.000 0.215 85 A C 2.264 179.738 177.584 -0.183 0.000 1.191 85 A CA 1.800 53.630 52.037 -0.345 0.000 0.613 85 A CB -1.069 17.875 19.000 -0.094 0.000 0.829 85 A HN 1.859 nan 8.150 nan 0.000 0.442 86 G N -1.924 106.778 108.800 -0.164 0.000 2.189 86 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.267 86 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.267 86 G C 0.474 175.305 174.900 -0.115 0.000 0.975 86 G CA 0.992 46.010 45.100 -0.136 0.000 0.644 86 G HN 0.932 nan 8.290 nan 0.000 0.537 87 T N 0.184 114.679 114.554 -0.097 0.000 2.913 87 T HA 0.642 4.992 4.350 -0.000 0.000 0.287 87 T C 0.626 175.243 174.700 -0.139 0.000 1.008 87 T CA 0.231 62.280 62.100 -0.085 0.000 1.067 87 T CB 2.103 70.948 68.868 -0.038 0.000 0.996 87 T HN 1.232 nan 8.240 nan 0.000 0.513 88 G N -0.151 108.563 108.800 -0.142 0.000 2.642 88 G HA2 0.489 4.449 3.960 -0.000 0.000 0.293 88 G HA3 0.489 4.449 3.960 -0.000 0.000 0.293 88 G C 0.209 175.121 174.900 0.021 0.000 1.341 88 G CA -0.435 44.531 45.100 -0.224 0.000 0.916 88 G HN 0.566 nan 8.290 nan 0.000 0.474 89 E N -0.231 120.112 120.200 0.237 0.000 2.022 89 E HA 0.159 4.508 4.350 -0.000 0.000 0.193 89 E C 0.102 176.863 176.600 0.268 0.000 0.969 89 E CA 0.556 57.124 56.400 0.280 0.000 0.834 89 E CB 0.061 29.988 29.700 0.378 0.000 0.798 89 E HN 0.375 nan 8.360 nan 0.000 0.467 97 T N -1.996 112.671 114.554 0.188 0.000 2.932 97 T HA 0.823 5.173 4.350 -0.000 0.000 0.289 97 T C 0.630 175.379 174.700 0.081 0.000 1.039 97 T CA -0.130 62.031 62.100 0.101 0.000 1.024 97 T CB 2.131 71.039 68.868 0.066 0.000 1.090 97 T HN 0.877 nan 8.240 nan 0.000 0.496 98 A N 1.327 124.180 122.820 0.054 0.000 1.843 98 A HA 0.055 4.374 4.320 -0.000 0.000 0.213 98 A C 2.053 179.653 177.584 0.026 0.000 1.202 98 A CA 1.194 53.252 52.037 0.034 0.000 0.607 98 A CB -0.907 18.109 19.000 0.027 0.000 0.847 98 A HN 0.988 nan 8.150 nan 0.000 0.445 99 E N -0.244 119.971 120.200 0.026 0.000 2.072 99 E HA -0.223 4.127 4.350 -0.000 0.000 0.191 99 E C 2.092 178.706 176.600 0.023 0.000 0.985 99 E CA 1.479 57.892 56.400 0.021 0.000 0.801 99 E CB -0.279 29.433 29.700 0.019 0.000 0.750 99 E HN 0.681 nan 8.360 nan 0.000 0.452 100 Q N 0.505 120.323 119.800 0.029 0.000 2.013 100 Q HA 0.082 4.422 4.340 -0.000 0.000 0.195 100 Q C 2.277 178.299 176.000 0.036 0.000 0.974 100 Q CA 0.969 56.791 55.803 0.032 0.000 0.826 100 Q CB 0.116 28.875 28.738 0.035 0.000 0.895 100 Q HN 0.264 nan 8.270 nan 0.000 0.448 101 I N 1.559 122.157 120.570 0.046 0.000 2.567 101 I HA -0.234 3.936 4.170 -0.000 0.000 0.257 101 I C 2.075 178.203 176.117 0.018 0.000 1.184 101 I CA 1.158 62.487 61.300 0.048 0.000 1.451 101 I CB -0.671 37.377 38.000 0.079 0.000 1.089 101 I HN 0.314 nan 8.210 nan 0.000 0.441 102 R N 2.146 122.651 120.500 0.007 0.000 2.303 102 R HA -0.166 4.174 4.340 -0.000 0.000 0.225 102 R C 2.323 178.623 176.300 -0.001 0.000 1.114 102 R CA 0.757 56.854 56.100 -0.005 0.000 1.007 102 R CB -0.512 29.785 30.300 -0.006 0.000 0.861 102 R HN 0.345 nan 8.270 nan 0.000 0.471 103 R N 1.737 122.243 120.500 0.011 0.000 2.082 103 R HA -0.033 4.306 4.340 -0.000 0.000 0.234 103 R C 0.869 177.175 176.300 0.009 0.000 1.136 103 R CA 1.561 57.668 56.100 0.012 0.000 0.935 103 R CB -1.329 28.985 30.300 0.024 0.000 0.842 103 R HN 0.157 nan 8.270 nan 0.000 0.430 107 S N 1.510 117.192 115.700 -0.030 0.000 2.402 107 S HA -0.174 4.296 4.470 -0.000 0.000 0.233 107 S C 1.633 176.232 174.600 -0.002 0.000 1.030 107 S CA 1.600 59.782 58.200 -0.030 0.000 1.003 107 S CB -0.228 62.961 63.200 -0.017 0.000 0.813 107 S HN 0.119 nan 8.310 nan 0.000 0.477 108 N N 1.749 120.453 118.700 0.007 0.000 2.028 108 N HA 0.002 4.742 4.740 -0.000 0.000 0.194 108 N C 1.776 177.302 175.510 0.026 0.000 1.050 108 N CA 1.585 54.651 53.050 0.027 0.000 0.848 108 N CB -0.856 37.643 38.487 0.020 0.000 1.038 108 N HN 0.388 nan 8.380 nan 0.000 0.423 109 L N 0.885 122.101 121.223 -0.011 0.000 2.017 109 L HA -0.105 4.235 4.340 -0.000 0.000 0.208 109 L C 2.241 179.034 176.870 -0.128 0.000 1.073 109 L CA 0.824 55.630 54.840 -0.057 0.000 0.745 109 L CB -0.227 41.795 42.059 -0.062 0.000 0.894 109 L HN -0.064 nan 8.230 nan 0.000 0.432 110 V N -0.594 119.254 119.914 -0.109 0.000 2.332 110 V HA -0.317 3.803 4.120 -0.000 0.000 0.248 110 V C 2.681 178.701 176.094 -0.122 0.000 1.055 110 V CA 1.947 64.168 62.300 -0.132 0.000 1.038 110 V CB -0.856 30.903 31.823 -0.107 0.000 0.651 110 V HN 0.736 nan 8.190 nan 0.000 0.450 111 S N -0.826 114.838 115.700 -0.060 0.000 2.383 111 S HA -0.216 4.254 4.470 -0.000 0.000 0.227 111 S C 1.925 176.401 174.600 -0.207 0.000 1.026 111 S CA 1.920 60.104 58.200 -0.027 0.000 0.981 111 S CB -0.701 62.586 63.200 0.145 0.000 0.818 111 S HN 0.569 nan 8.310 nan 0.000 0.472 112 T N 2.689 117.148 114.554 -0.159 0.000 2.701 112 T HA 0.141 4.491 4.350 -0.000 0.000 0.263 112 T C 1.743 176.278 174.700 -0.274 0.000 1.040 112 T CA 1.486 63.439 62.100 -0.246 0.000 1.147 112 T CB -0.468 68.404 68.868 0.007 0.000 0.865 112 T HN 0.379 nan 8.240 nan 0.000 0.426 113 I N 0.834 121.145 120.570 -0.431 0.000 2.163 113 I HA -0.170 4.000 4.170 -0.000 0.000 0.243 113 I C 2.288 178.254 176.117 -0.252 0.000 1.085 113 I CA 1.312 62.237 61.300 -0.625 0.000 1.347 113 I CB -0.383 37.156 38.000 -0.768 0.000 1.044 113 I HN 0.210 nan 8.210 nan 0.000 0.408 114 L N -0.259 120.847 121.223 -0.194 0.000 2.017 114 L HA -0.187 4.153 4.340 -0.000 0.000 0.208 114 L C 2.601 179.368 176.870 -0.172 0.000 1.073 114 L CA 1.022 55.791 54.840 -0.120 0.000 0.745 114 L CB -0.738 41.291 42.059 -0.050 0.000 0.894 114 L HN 0.090 nan 8.230 nan 0.000 0.432 115 V N 0.333 120.122 119.914 -0.208 0.000 2.392 115 V HA -0.299 3.820 4.120 -0.000 0.000 0.249 115 V C 2.792 178.777 176.094 -0.180 0.000 1.059 115 V CA 1.832 64.010 62.300 -0.203 0.000 1.051 115 V CB -0.941 30.733 31.823 -0.248 0.000 0.658 115 V HN 0.483 nan 8.190 nan 0.000 0.455 116 A N -0.895 121.862 122.820 -0.105 0.000 1.902 116 A HA -0.270 4.050 4.320 -0.000 0.000 0.217 116 A C 2.199 179.774 177.584 -0.015 0.000 1.181 116 A CA 1.872 53.916 52.037 0.011 0.000 0.623 116 A CB -0.434 18.699 19.000 0.221 0.000 0.818 116 A HN 0.615 nan 8.150 nan 0.000 0.443 117 Q N -1.440 118.343 119.800 -0.029 0.000 2.123 117 Q HA -0.210 4.130 4.340 -0.000 0.000 0.199 117 Q C 2.305 178.225 176.000 -0.133 0.000 0.966 117 Q CA 1.500 57.279 55.803 -0.039 0.000 0.845 117 Q CB -0.138 28.594 28.738 -0.009 0.000 0.907 117 Q HN 0.731 nan 8.270 nan 0.000 0.439 118 Q N 0.242 119.879 119.800 -0.270 0.000 2.096 118 Q HA -0.141 4.198 4.340 -0.000 0.000 0.204 118 Q C 1.802 177.578 176.000 -0.373 0.000 0.982 118 Q CA 2.096 57.628 55.803 -0.451 0.000 0.850 118 Q CB -0.192 27.985 28.738 -0.934 0.000 0.901 118 Q HN 0.289 nan 8.270 nan 0.000 0.422 119 T N -0.552 113.837 114.554 -0.276 0.000 2.737 119 T HA -0.096 4.254 4.350 -0.000 0.000 0.265 119 T C 1.804 176.466 174.700 -0.063 0.000 1.038 119 T CA 1.321 63.354 62.100 -0.112 0.000 1.144 119 T CB -0.410 68.437 68.868 -0.035 0.000 0.866 119 T HN 0.096 nan 8.240 nan 0.000 0.434 120 V N 1.715 121.594 119.914 -0.057 0.000 2.332 120 V HA -0.221 3.899 4.120 -0.000 0.000 0.248 120 V C 2.659 178.732 176.094 -0.035 0.000 1.055 120 V CA 1.877 64.156 62.300 -0.035 0.000 1.038 120 V CB -0.652 31.158 31.823 -0.022 0.000 0.651 120 V HN 0.387 nan 8.190 nan 0.000 0.450 121 R N -0.325 120.143 120.500 -0.054 0.000 2.073 121 R HA -0.143 4.196 4.340 -0.000 0.000 0.234 121 R C 2.305 178.586 176.300 -0.031 0.000 1.134 121 R CA 1.796 57.869 56.100 -0.045 0.000 0.952 121 R CB -0.270 29.990 30.300 -0.066 0.000 0.850 121 R HN 0.445 nan 8.270 nan 0.000 0.433 122 L N 0.434 121.635 121.223 -0.037 0.000 2.109 122 L HA -0.033 4.307 4.340 -0.000 0.000 0.207 122 L C 1.952 178.831 176.870 0.016 0.000 1.086 122 L CA 1.122 55.963 54.840 0.003 0.000 0.760 122 L CB 0.087 42.166 42.059 0.033 0.000 0.910 122 L HN 0.412 nan 8.230 nan 0.000 0.437 123 I N -5.608 114.966 120.570 0.007 0.000 4.160 123 I HA 0.359 4.528 4.170 -0.000 0.000 0.325 123 I C 1.632 177.747 176.117 -0.002 0.000 1.455 123 I CA 0.050 61.356 61.300 0.010 0.000 1.142 123 I CB -0.067 37.945 38.000 0.021 0.000 1.262 123 I HN -0.074 nan 8.210 nan 0.000 0.483 124 G N 1.420 110.215 108.800 -0.008 0.000 2.422 124 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.218 124 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.218 124 G C 1.308 176.202 174.900 -0.010 0.000 1.146 124 G CA 1.116 46.209 45.100 -0.013 0.000 0.769 124 G HN 0.438 nan 8.290 nan 0.000 0.547 125 E N -0.613 119.584 120.200 -0.006 0.000 2.102 125 E HA 0.132 4.481 4.350 -0.000 0.000 0.190 125 E C 2.442 179.040 176.600 -0.003 0.000 0.971 125 E CA 0.268 56.666 56.400 -0.004 0.000 0.821 125 E CB -0.095 29.605 29.700 -0.001 0.000 0.777 125 E HN 0.370 nan 8.360 nan 0.000 0.460 126 R N -0.015 120.485 120.500 -0.000 0.000 2.075 126 R HA -0.010 4.330 4.340 -0.000 0.000 0.232 126 R C 0.516 176.814 176.300 -0.004 0.000 1.126 126 R CA 1.375 57.476 56.100 0.002 0.000 0.963 126 R CB -0.139 30.166 30.300 0.009 0.000 0.858 126 R HN 0.188 nan 8.270 nan 0.000 0.435 127 G N -1.484 107.311 108.800 -0.009 0.000 2.592 127 G HA2 0.277 4.237 3.960 -0.000 0.000 0.684 127 G HA3 0.277 4.237 3.960 -0.000 0.000 0.684 127 G C -0.072 174.816 174.900 -0.019 0.000 1.291 127 G CA -0.538 44.550 45.100 -0.020 0.000 0.891 127 G HN 0.908 nan 8.290 nan 0.000 0.544 128 G N -2.717 106.062 108.800 -0.035 0.000 2.293 128 G HA2 0.531 4.491 3.960 -0.000 0.000 0.282 128 G HA3 0.531 4.491 3.960 -0.000 0.000 0.282 128 G C -1.151 173.718 174.900 -0.053 0.000 1.299 128 G CA 0.526 45.605 45.100 -0.035 0.000 1.018 128 G HN 2.006 nan 8.290 nan 0.000 0.478 129 V N 0.424 120.313 119.914 -0.042 0.000 2.531 129 V HA 0.654 4.774 4.120 -0.000 0.000 0.301 129 V C -0.556 175.526 176.094 -0.021 0.000 1.034 129 V CA -0.616 61.659 62.300 -0.043 0.000 0.865 129 V CB 1.508 33.306 31.823 -0.042 0.000 0.995 129 V HN 1.030 nan 8.190 nan 0.000 0.424 130 L N 5.218 126.433 121.223 -0.015 0.000 2.262 130 L HA 0.860 5.200 4.340 -0.000 0.000 0.288 130 L C 0.222 177.094 176.870 0.004 0.000 1.035 130 L CA -0.041 54.801 54.840 0.003 0.000 0.820 130 L CB 0.837 42.898 42.059 0.002 0.000 1.204 130 L HN 0.763 nan 8.230 nan 0.000 0.424 131 A N 5.068 127.893 122.820 0.008 0.000 2.303 131 A HA 0.670 4.990 4.320 -0.000 0.000 0.320 131 A C -0.647 176.938 177.584 0.002 0.000 1.192 131 A CA -0.711 51.322 52.037 -0.007 0.000 0.821 131 A CB 0.485 19.474 19.000 -0.018 0.000 1.188 131 A HN 0.744 nan 8.150 nan 0.000 0.492 132 N N 1.306 119.984 118.700 -0.036 0.000 2.342 132 N HA 0.439 5.179 4.740 -0.000 0.000 0.293 132 N C -1.252 174.158 175.510 -0.167 0.000 1.026 132 N CA -0.289 52.738 53.050 -0.039 0.000 0.857 132 N CB 2.229 40.708 38.487 -0.013 0.000 1.256 132 N HN 0.328 nan 8.380 nan 0.000 0.484 133 V N 3.493 123.308 119.914 -0.165 0.000 2.333 133 V HA 0.305 4.425 4.120 -0.000 0.000 0.274 133 V C -0.187 175.746 176.094 -0.269 0.000 1.028 133 V CA -0.566 61.591 62.300 -0.237 0.000 0.851 133 V CB 0.860 32.574 31.823 -0.182 0.000 1.000 133 V HN 0.412 nan 8.190 nan 0.000 0.456 134 L N 4.856 125.835 121.223 -0.407 0.000 2.360 134 L HA 0.407 4.747 4.340 -0.000 0.000 0.265 134 L C 0.614 177.350 176.870 -0.224 0.000 1.066 134 L CA 0.642 55.278 54.840 -0.339 0.000 0.929 134 L CB 1.066 42.833 42.059 -0.486 0.000 1.306 134 L HN 0.548 nan 8.230 nan 0.000 0.434 135 S N 0.562 116.169 115.700 -0.154 0.000 2.584 135 S HA 0.516 4.986 4.470 -0.000 0.000 0.273 135 S C 0.172 174.722 174.600 -0.085 0.000 1.311 135 S CA -0.448 57.690 58.200 -0.104 0.000 1.034 135 S CB 0.799 63.934 63.200 -0.107 0.000 0.939 135 S HN 0.512 nan 8.310 nan 0.000 0.513 136 S N 2.441 118.112 115.700 -0.048 0.000 2.566 136 S HA 0.572 5.042 4.470 -0.000 0.000 0.324 136 S C -0.001 174.562 174.600 -0.061 0.000 1.081 136 S CA -0.717 57.450 58.200 -0.056 0.000 1.105 136 S CB 1.315 64.526 63.200 0.019 0.000 0.981 136 S HN 0.854 nan 8.310 nan 0.000 0.464 137 A N 2.471 125.212 122.820 -0.132 0.000 2.351 137 A HA 0.672 4.991 4.320 -0.000 0.000 0.257 137 A C 0.697 178.258 177.584 -0.038 0.000 1.087 137 A CA -0.526 51.456 52.037 -0.091 0.000 0.798 137 A CB 0.079 18.994 19.000 -0.142 0.000 1.033 137 A HN 1.051 nan 8.150 nan 0.000 0.488 138 A N 1.800 124.628 122.820 0.013 0.000 2.981 138 A HA 0.305 4.625 4.320 -0.000 0.000 0.280 138 A C 1.282 178.887 177.584 0.035 0.000 1.797 138 A CA 0.235 52.307 52.037 0.057 0.000 1.456 138 A CB -0.841 18.224 19.000 0.109 0.000 1.057 138 A HN 0.920 nan 8.150 nan 0.000 0.602 139 Q N 1.072 120.884 119.800 0.021 0.000 2.181 139 Q HA -0.105 4.235 4.340 -0.000 0.000 0.205 139 Q C 0.783 176.777 176.000 -0.010 0.000 0.980 139 Q CA 1.449 57.247 55.803 -0.009 0.000 0.862 139 Q CB -0.582 28.179 28.738 0.038 0.000 0.905 139 Q HN 0.744 nan 8.270 nan 0.000 0.429 140 V N -0.247 119.687 119.914 0.033 0.000 2.251 140 V HA -0.317 3.803 4.120 -0.000 0.000 0.115 140 V C 1.049 177.158 176.094 0.026 0.000 0.461 140 V CA 1.449 63.775 62.300 0.043 0.000 1.330 140 V CB -1.416 30.434 31.823 0.044 0.000 1.560 140 V HN 0.767 nan 8.190 nan 0.000 0.964 141 G N -2.637 106.165 108.800 0.003 0.000 2.532 141 G HA2 0.308 4.268 3.960 -0.000 0.000 0.198 141 G HA3 0.308 4.268 3.960 -0.000 0.000 0.198 141 G C 0.548 175.454 174.900 0.009 0.000 1.301 141 G CA 0.999 46.096 45.100 -0.005 0.000 0.651 141 G HN 0.649 nan 8.290 nan 0.000 0.972 142 K N -1.094 119.314 120.400 0.013 0.000 3.548 142 K HA -0.190 4.129 4.320 -0.000 0.000 0.296 142 K C 1.655 178.260 176.600 0.009 0.000 1.324 142 K CA 1.582 57.889 56.287 0.033 0.000 0.976 142 K CB -1.666 30.856 32.500 0.037 0.000 1.294 142 K HN 0.543 nan 8.250 nan 0.000 0.464 143 A N 0.319 123.125 122.820 -0.024 0.000 1.902 143 A HA -0.078 4.242 4.320 -0.000 0.000 0.217 143 A C 1.222 178.789 177.584 -0.029 0.000 1.181 143 A CA 1.870 53.904 52.037 -0.003 0.000 0.623 143 A CB -0.282 18.757 19.000 0.065 0.000 0.818 143 A HN 0.552 nan 8.150 nan 0.000 0.443 144 N N -0.760 117.871 118.700 -0.115 0.000 2.328 144 N HA 0.099 4.839 4.740 -0.000 0.000 0.247 144 N C 0.957 176.141 175.510 -0.544 0.000 1.165 144 N CA -0.165 52.765 53.050 -0.199 0.000 0.873 144 N CB 0.510 38.860 38.487 -0.228 0.000 1.125 144 N HN 0.386 nan 8.380 nan 0.000 0.513 145 E N 0.938 120.986 120.200 -0.254 0.000 2.110 145 E HA -0.162 4.188 4.350 -0.000 0.000 0.193 145 E C 1.667 178.230 176.600 -0.061 0.000 0.988 145 E CA 1.196 57.514 56.400 -0.137 0.000 0.804 145 E CB 0.199 29.921 29.700 0.037 0.000 0.745 145 E HN 0.464 nan 8.360 nan 0.000 0.458 146 S N 0.263 115.969 115.700 0.008 0.000 2.406 146 S HA -0.127 4.343 4.470 -0.000 0.000 0.228 146 S C 2.090 176.687 174.600 -0.004 0.000 1.020 146 S CA 0.485 58.723 58.200 0.063 0.000 0.965 146 S CB -0.333 62.937 63.200 0.117 0.000 0.798 146 S HN 0.132 nan 8.310 nan 0.000 0.488 147 L N 0.750 121.887 121.223 -0.142 0.000 2.046 147 L HA -0.008 4.332 4.340 -0.000 0.000 0.208 147 L C 2.288 179.113 176.870 -0.075 0.000 1.077 147 L CA 1.706 56.352 54.840 -0.324 0.000 0.747 147 L CB -0.886 40.790 42.059 -0.639 0.000 0.896 147 L HN 0.282 nan 8.230 nan 0.000 0.432 148 Y N -2.081 118.234 120.300 0.026 0.000 2.242 148 Y HA -0.193 4.357 4.550 -0.000 0.000 0.291 148 Y C 2.748 178.692 175.900 0.074 0.000 1.137 148 Y CA 0.586 58.709 58.100 0.037 0.000 1.181 148 Y CB -1.775 36.710 38.460 0.041 0.000 0.989 148 Y HN 0.200 nan 8.280 nan 0.000 0.527 149 C N -0.005 119.450 119.300 0.259 0.000 2.413 149 C HA -0.169 4.291 4.460 -0.000 0.000 0.276 149 C C 3.081 178.271 174.990 0.334 0.000 1.236 149 C CA 1.072 60.278 59.018 0.314 0.000 1.735 149 C CB -1.480 26.445 27.740 0.309 0.000 2.031 149 C HN 0.638 nan 8.230 nan 0.000 0.474 150 A N -0.218 122.723 122.820 0.203 0.000 1.892 150 A HA -0.237 4.083 4.320 -0.000 0.000 0.218 150 A C 2.327 180.008 177.584 0.162 0.000 1.188 150 A CA 2.506 54.637 52.037 0.158 0.000 0.631 150 A CB -1.098 17.931 19.000 0.048 0.000 0.822 150 A HN 0.555 nan 8.150 nan 0.000 0.447 151 S N -0.651 115.126 115.700 0.129 0.000 2.345 151 S HA -0.207 4.263 4.470 -0.000 0.000 0.220 151 S C 2.175 176.840 174.600 0.107 0.000 1.031 151 S CA 1.877 60.139 58.200 0.104 0.000 0.996 151 S CB -0.362 62.896 63.200 0.096 0.000 0.882 151 S HN 0.588 nan 8.310 nan 0.000 0.445 152 K N -0.904 119.556 120.400 0.100 0.000 2.063 152 K HA -0.157 4.163 4.320 -0.000 0.000 0.208 152 K C 1.936 178.529 176.600 -0.012 0.000 1.048 152 K CA 1.725 58.016 56.287 0.007 0.000 0.928 152 K CB -0.370 32.102 32.500 -0.046 0.000 0.713 152 K HN 0.570 nan 8.250 nan 0.000 0.442 153 W N 1.266 122.634 121.300 0.114 0.000 2.409 153 W HA 0.022 4.682 4.660 -0.000 0.000 0.299 153 W C 1.487 178.067 176.519 0.101 0.000 1.203 153 W CA 0.629 58.040 57.345 0.110 0.000 1.298 153 W CB -0.791 28.723 29.460 0.089 0.000 1.127 153 W HN 0.181 nan 8.180 nan 0.000 0.528 157 G N 0.996 109.955 108.800 0.265 0.000 2.421 157 G HA2 -0.300 3.659 3.960 -0.000 0.000 0.216 157 G HA3 -0.300 3.659 3.960 -0.000 0.000 0.216 157 G C 1.072 176.078 174.900 0.177 0.000 1.171 157 G CA 1.061 46.301 45.100 0.234 0.000 0.775 157 G HN 0.275 nan 8.290 nan 0.000 0.543 158 F N 1.235 121.234 119.950 0.081 0.000 2.126 158 F HA -0.003 4.524 4.527 -0.000 0.000 0.299 158 F C 2.319 178.142 175.800 0.039 0.000 1.096 158 F CA 1.337 59.366 58.000 0.048 0.000 1.255 158 F CB -0.226 38.792 39.000 0.030 0.000 0.997 158 F HN 0.066 nan 8.300 nan 0.000 0.479 159 L N -0.079 121.047 121.223 -0.162 0.000 2.109 159 L HA -0.111 4.228 4.340 -0.000 0.000 0.207 159 L C 2.377 179.138 176.870 -0.183 0.000 1.086 159 L CA 1.292 55.974 54.840 -0.264 0.000 0.760 159 L CB -0.658 41.382 42.059 -0.032 0.000 0.910 159 L HN 0.147 nan 8.230 nan 0.000 0.437 160 E N -0.782 119.383 120.200 -0.058 0.000 2.152 160 E HA -0.173 4.177 4.350 -0.000 0.000 0.192 160 E C 2.295 178.866 176.600 -0.048 0.000 0.983 160 E CA 1.155 57.548 56.400 -0.011 0.000 0.818 160 E CB 0.046 29.789 29.700 0.072 0.000 0.758 160 E HN 0.285 nan 8.360 nan 0.000 0.467 161 S N 0.906 116.557 115.700 -0.083 0.000 2.371 161 S HA -0.118 4.352 4.470 -0.000 0.000 0.224 161 S C 2.000 176.504 174.600 -0.159 0.000 1.029 161 S CA 0.557 58.705 58.200 -0.088 0.000 0.978 161 S CB -0.071 63.096 63.200 -0.054 0.000 0.833 161 S HN 0.171 nan 8.310 nan 0.000 0.466 162 L N 2.234 123.260 121.223 -0.328 0.000 2.046 162 L HA 0.058 4.398 4.340 -0.000 0.000 0.208 162 L C 2.432 179.193 176.870 -0.181 0.000 1.077 162 L CA 2.095 56.735 54.840 -0.334 0.000 0.747 162 L CB -0.836 40.847 42.059 -0.627 0.000 0.896 162 L HN 0.348 nan 8.230 nan 0.000 0.432 163 R N -0.407 120.003 120.500 -0.150 0.000 2.070 163 R HA -0.162 4.178 4.340 -0.000 0.000 0.233 163 R C 2.214 178.490 176.300 -0.040 0.000 1.137 163 R CA 1.696 57.754 56.100 -0.071 0.000 0.945 163 R CB -0.596 29.682 30.300 -0.038 0.000 0.845 163 R HN 0.454 nan 8.270 nan 0.000 0.430 164 A N 1.006 123.805 122.820 -0.034 0.000 1.908 164 A HA -0.252 4.068 4.320 -0.000 0.000 0.218 164 A C 2.078 179.650 177.584 -0.021 0.000 1.181 164 A CA 1.816 53.843 52.037 -0.016 0.000 0.627 164 A CB -0.783 18.213 19.000 -0.008 0.000 0.818 164 A HN 0.696 nan 8.150 nan 0.000 0.445 165 E N -0.260 119.917 120.200 -0.038 0.000 2.209 165 E HA -0.148 4.202 4.350 -0.000 0.000 0.196 165 E C 1.313 177.897 176.600 -0.028 0.000 0.993 165 E CA 1.001 57.382 56.400 -0.033 0.000 0.819 165 E CB -0.161 29.511 29.700 -0.048 0.000 0.745 165 E HN 0.642 nan 8.360 nan 0.000 0.477 166 L N 0.275 121.478 121.223 -0.033 0.000 2.628 166 L HA 0.117 4.457 4.340 -0.000 0.000 0.229 166 L C 2.135 178.998 176.870 -0.012 0.000 1.137 166 L CA -0.191 54.634 54.840 -0.025 0.000 0.909 166 L CB 0.002 42.040 42.059 -0.035 0.000 1.137 166 L HN 0.025 nan 8.230 nan 0.000 0.470 167 K N 0.737 121.134 120.400 -0.006 0.000 2.127 167 K HA -0.232 4.088 4.320 -0.000 0.000 0.212 167 K C 0.220 176.824 176.600 0.006 0.000 1.050 167 K CA 1.649 57.939 56.287 0.005 0.000 0.929 167 K CB 0.044 32.548 32.500 0.007 0.000 0.715 167 K HN 0.325 nan 8.250 nan 0.000 0.457 168 D N 0.443 120.844 120.400 0.001 0.000 2.894 168 D HA 0.049 4.689 4.640 -0.000 0.000 0.248 168 D C -0.423 175.875 176.300 -0.002 0.000 1.291 168 D CA 0.107 54.108 54.000 0.002 0.000 0.840 168 D CB 0.483 41.284 40.800 0.002 0.000 1.044 168 D HN 0.141 nan 8.370 nan 0.000 0.484 169 S N -0.607 115.090 115.700 -0.006 0.000 2.569 169 S HA 0.536 5.006 4.470 -0.000 0.000 0.280 169 S C -2.231 172.359 174.600 -0.017 0.000 1.111 169 S CA -1.019 57.174 58.200 -0.011 0.000 0.887 169 S CB 3.034 66.226 63.200 -0.013 0.000 1.095 169 S HN -0.208 nan 8.310 nan 0.000 0.476 170 P HA 0.142 nan 4.420 nan 0.000 0.236 170 P C 0.316 177.588 177.300 -0.047 0.000 1.177 170 P CA 0.026 63.107 63.100 -0.032 0.000 0.773 170 P CB -0.109 31.577 31.700 -0.023 0.000 0.878 171 L N 1.883 123.083 121.223 -0.038 0.000 2.418 171 L HA 0.159 4.499 4.340 -0.000 0.000 0.274 171 L C 0.238 177.075 176.870 -0.055 0.000 1.135 171 L CA -0.095 54.719 54.840 -0.044 0.000 0.870 171 L CB -0.099 41.942 42.059 -0.030 0.000 1.154 171 L HN -0.137 nan 8.230 nan 0.000 0.462 172 R N 5.095 125.546 120.500 -0.082 0.000 2.407 172 R HA 0.562 4.902 4.340 -0.000 0.000 0.303 172 R C -1.253 175.026 176.300 -0.036 0.000 0.981 172 R CA -1.066 54.979 56.100 -0.092 0.000 0.905 172 R CB 1.345 31.477 30.300 -0.279 0.000 1.099 172 R HN 0.415 nan 8.270 nan 0.000 0.459 173 L N 2.933 124.161 121.223 0.009 0.000 2.287 173 L HA 0.358 4.697 4.340 -0.000 0.000 0.287 173 L C -0.640 176.259 176.870 0.048 0.000 1.022 173 L CA -0.441 54.405 54.840 0.011 0.000 0.814 173 L CB 1.976 44.026 42.059 -0.015 0.000 1.217 173 L HN 0.342 nan 8.230 nan 0.000 0.420 174 V N 3.666 123.599 119.914 0.032 0.000 2.495 174 V HA 0.571 4.691 4.120 -0.000 0.000 0.298 174 V C -0.388 175.691 176.094 -0.026 0.000 1.031 174 V CA -0.858 61.464 62.300 0.036 0.000 0.871 174 V CB 1.889 33.743 31.823 0.053 0.000 0.988 174 V HN 0.653 nan 8.190 nan 0.000 0.432 175 N N 4.398 123.072 118.700 -0.043 0.000 2.342 175 N HA 0.709 5.449 4.740 -0.000 0.000 0.293 175 N C -1.154 174.205 175.510 -0.252 0.000 1.026 175 N CA -0.372 52.571 53.050 -0.179 0.000 0.857 175 N CB 2.260 40.680 38.487 -0.112 0.000 1.256 175 N HN 0.536 nan 8.380 nan 0.000 0.484 176 L N 2.175 123.133 121.223 -0.440 0.000 2.362 176 L HA 0.484 4.824 4.340 -0.000 0.000 0.275 176 L C -1.128 175.411 176.870 -0.551 0.000 0.998 176 L CA -0.812 53.824 54.840 -0.341 0.000 0.820 176 L CB 1.309 43.255 42.059 -0.188 0.000 1.270 176 L HN 0.452 nan 8.230 nan 0.000 0.415 177 Y N 3.142 123.230 120.300 -0.353 0.000 2.749 177 Y HA 0.308 4.858 4.550 -0.000 0.000 0.343 177 Y C -2.276 173.531 175.900 -0.155 0.000 1.015 177 Y CA -2.523 55.388 58.100 -0.315 0.000 1.270 177 Y CB 1.038 39.167 38.460 -0.553 0.000 1.097 177 Y HN 0.333 nan 8.280 nan 0.000 0.571 178 P HA 0.111 nan 4.420 nan 0.000 0.280 178 P C -0.029 177.295 177.300 0.039 0.000 1.386 178 P CA -0.076 63.038 63.100 0.024 0.000 0.899 178 P CB 1.390 33.090 31.700 0.001 0.000 1.098 179 S N 3.118 118.860 115.700 0.069 0.000 2.466 179 S HA 0.566 5.036 4.470 -0.000 0.000 0.313 179 S C 0.840 175.478 174.600 0.064 0.000 1.078 179 S CA 0.012 58.254 58.200 0.069 0.000 1.115 179 S CB -0.983 62.274 63.200 0.096 0.000 1.006 179 S HN 0.686 nan 8.310 nan 0.000 0.487 180 G N 4.239 113.072 108.800 0.054 0.000 2.263 180 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.207 180 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.207 180 G C -0.245 174.703 174.900 0.080 0.000 1.072 180 G CA -0.770 44.376 45.100 0.076 0.000 0.800 180 G HN 0.641 nan 8.290 nan 0.000 0.491 181 I N 0.575 121.171 120.570 0.043 0.000 2.823 181 I HA 0.345 4.515 4.170 -0.000 0.000 0.290 181 I C 2.204 178.341 176.117 0.033 0.000 1.091 181 I CA -0.957 60.365 61.300 0.036 0.000 1.365 181 I CB 0.523 38.529 38.000 0.009 0.000 1.427 181 I HN 0.194 nan 8.210 nan 0.000 0.583 182 R N 2.494 123.013 120.500 0.032 0.000 2.143 182 R HA -0.198 4.142 4.340 -0.000 0.000 0.239 182 R C 1.018 177.378 176.300 0.100 0.000 1.126 182 R CA 1.887 58.010 56.100 0.039 0.000 0.927 182 R CB -0.890 29.418 30.300 0.012 0.000 0.860 182 R HN 0.962 nan 8.270 nan 0.000 0.433 183 S N -0.915 114.842 115.700 0.095 0.000 4.154 183 S HA -0.180 4.290 4.470 -0.000 0.000 0.633 183 S C -0.777 173.867 174.600 0.072 0.000 1.575 183 S CA 0.066 58.303 58.200 0.063 0.000 2.775 183 S CB -1.130 62.096 63.200 0.043 0.000 0.297 183 S HN 0.516 nan 8.310 nan 0.000 0.877 184 E N 2.748 122.906 120.200 -0.071 0.000 2.029 184 E HA 0.555 4.905 4.350 -0.000 0.000 0.276 184 E C -0.970 175.327 176.600 -0.506 0.000 1.163 184 E CA 0.027 56.283 56.400 -0.239 0.000 0.909 184 E CB -0.427 29.086 29.700 -0.312 0.000 1.046 184 E HN 0.497 nan 8.360 nan 0.000 0.406 200 P HA -0.038 nan 4.420 nan 0.000 0.218 200 P C 1.043 178.345 177.300 0.003 0.000 1.148 200 P CA 1.263 64.366 63.100 0.004 0.000 0.822 200 P CB 0.192 31.887 31.700 -0.008 0.000 0.784 201 E N -0.294 119.904 120.200 -0.004 0.000 2.046 201 E HA -0.127 4.223 4.350 -0.000 0.000 0.190 201 E C 1.842 178.426 176.600 -0.027 0.000 0.982 201 E CA 1.075 57.465 56.400 -0.016 0.000 0.800 201 E CB -0.700 28.988 29.700 -0.021 0.000 0.756 201 E HN 0.205 nan 8.360 nan 0.000 0.449 202 D N 0.353 120.743 120.400 -0.017 0.000 2.117 202 D HA -0.127 4.513 4.640 -0.000 0.000 0.197 202 D C 1.851 178.163 176.300 0.020 0.000 0.987 202 D CA 1.448 55.423 54.000 -0.042 0.000 0.829 202 D CB -0.356 40.453 40.800 0.014 0.000 0.961 202 D HN 0.190 nan 8.370 nan 0.000 0.460 203 A N 1.173 124.048 122.820 0.091 0.000 1.877 203 A HA -0.071 4.249 4.320 -0.000 0.000 0.216 203 A C 2.342 179.990 177.584 0.106 0.000 1.186 203 A CA 2.428 54.552 52.037 0.145 0.000 0.620 203 A CB -0.849 18.202 19.000 0.086 0.000 0.822 203 A HN 0.237 nan 8.150 nan 0.000 0.443 204 A N -0.110 122.734 122.820 0.040 0.000 1.883 204 A HA 0.114 4.434 4.320 -0.000 0.000 0.217 204 A C 2.543 180.138 177.584 0.018 0.000 1.186 204 A CA 2.353 54.402 52.037 0.020 0.000 0.624 204 A CB -1.170 17.829 19.000 -0.000 0.000 0.822 204 A HN 1.150 nan 8.150 nan 0.000 0.444 205 A N -1.092 121.712 122.820 -0.026 0.000 1.892 205 A HA -0.005 4.315 4.320 -0.000 0.000 0.218 205 A C 1.327 178.883 177.584 -0.047 0.000 1.188 205 A CA 1.197 53.188 52.037 -0.076 0.000 0.631 205 A CB -0.806 18.088 19.000 -0.176 0.000 0.822 205 A HN 0.482 nan 8.150 nan 0.000 0.447 209 D N 1.716 122.154 120.400 0.064 0.000 2.123 209 D HA -0.096 4.544 4.640 -0.000 0.000 0.196 209 D C 2.029 178.376 176.300 0.078 0.000 0.992 209 D CA 1.809 55.851 54.000 0.070 0.000 0.833 209 D CB 0.109 40.958 40.800 0.081 0.000 0.954 209 D HN 0.406 nan 8.370 nan 0.000 0.455 210 A N 0.092 122.965 122.820 0.088 0.000 2.014 210 A HA -0.028 4.292 4.320 -0.000 0.000 0.218 210 A C 2.183 179.808 177.584 0.068 0.000 1.163 210 A CA 0.614 52.698 52.037 0.077 0.000 0.652 210 A CB -0.468 18.578 19.000 0.076 0.000 0.808 210 A HN 0.227 nan 8.150 nan 0.000 0.449 211 L N -0.035 121.223 121.223 0.058 0.000 2.558 211 L HA 0.044 4.383 4.340 -0.000 0.000 0.225 211 L C 0.203 177.107 176.870 0.056 0.000 1.128 211 L CA -0.201 54.668 54.840 0.048 0.000 0.868 211 L CB -0.211 41.859 42.059 0.019 0.000 1.006 211 L HN 0.268 nan 8.230 nan 0.000 0.454 212 E N 1.703 121.943 120.200 0.066 0.000 2.465 212 E HA 0.131 4.481 4.350 -0.000 0.000 0.260 212 E C 0.120 176.762 176.600 0.070 0.000 0.980 212 E CA 0.052 56.495 56.400 0.072 0.000 0.927 212 E CB 1.095 30.835 29.700 0.066 0.000 0.934 212 E HN 0.138 nan 8.360 nan 0.000 0.459 213 A N 4.924 127.784 122.820 0.067 0.000 2.354 213 A HA 0.479 4.799 4.320 -0.000 0.000 0.269 213 A C 0.196 177.814 177.584 0.056 0.000 1.109 213 A CA -0.318 51.756 52.037 0.060 0.000 0.800 213 A CB 0.659 19.688 19.000 0.048 0.000 1.045 213 A HN 0.564 nan 8.150 nan 0.000 0.489 214 R N 1.288 121.824 120.500 0.060 0.000 2.836 214 R HA 0.455 4.795 4.340 -0.000 0.000 0.269 214 R C 0.490 176.820 176.300 0.049 0.000 1.010 214 R CA -0.633 55.498 56.100 0.051 0.000 0.930 214 R CB 1.629 31.961 30.300 0.052 0.000 1.218 214 R HN 0.660 nan 8.270 nan 0.000 0.473 215 S N 0.476 116.200 115.700 0.040 0.000 2.355 215 S HA -0.149 4.321 4.470 -0.000 0.000 0.222 215 S C 1.655 176.280 174.600 0.042 0.000 1.031 215 S CA 1.852 60.073 58.200 0.035 0.000 0.993 215 S CB -0.087 63.129 63.200 0.026 0.000 0.859 215 S HN 0.764 nan 8.310 nan 0.000 0.453 216 S N -0.204 115.523 115.700 0.045 0.000 2.556 216 S HA 0.275 4.745 4.470 -0.000 0.000 0.216 216 S C 0.508 175.146 174.600 0.063 0.000 0.970 216 S CA -0.064 58.163 58.200 0.046 0.000 0.912 216 S CB -0.698 62.521 63.200 0.032 0.000 0.790 216 S HN 0.715 nan 8.310 nan 0.000 0.504 217 C N -0.050 119.302 119.300 0.087 0.000 3.231 217 C HA 0.807 5.267 4.460 -0.000 0.000 0.343 217 C C -1.274 173.816 174.990 0.167 0.000 1.349 217 C CA -0.883 58.197 59.018 0.103 0.000 1.209 217 C CB 0.997 28.753 27.740 0.027 0.000 1.475 217 C HN 0.686 nan 8.230 nan 0.000 0.460 218 H N -1.228 117.855 119.070 0.021 0.000 3.012 218 H HA 0.721 5.277 4.556 -0.000 0.000 0.367 218 H C -1.494 173.849 175.328 0.026 0.000 1.211 218 H CA -0.690 55.372 56.048 0.022 0.000 1.139 218 H CB 0.977 30.750 29.762 0.018 0.000 1.838 218 H HN 0.745 nan 8.280 nan 0.000 0.550 219 V N 2.654 122.567 119.914 -0.000 0.000 2.521 219 V HA 0.031 4.151 4.120 -0.000 0.000 0.286 219 V C 1.695 177.781 176.094 -0.013 0.000 1.034 219 V CA 0.823 63.103 62.300 -0.033 0.000 1.045 219 V CB 0.902 32.747 31.823 0.037 0.000 0.974 219 V HN 1.033 nan 8.190 nan 0.000 0.480 220 T N -0.044 114.467 114.554 -0.071 0.000 3.033 220 T HA 0.141 4.491 4.350 -0.000 0.000 0.248 220 T C 0.300 175.032 174.700 0.053 0.000 1.040 220 T CA 0.199 62.301 62.100 0.003 0.000 1.133 220 T CB 0.307 69.153 68.868 -0.037 0.000 0.895 220 T HN 0.658 nan 8.240 nan 0.000 0.465 221 D N 0.702 121.141 120.400 0.064 0.000 2.990 221 D HA 0.480 5.120 4.640 -0.000 0.000 0.227 221 D C -1.871 174.481 176.300 0.087 0.000 1.249 221 D CA -0.544 53.510 54.000 0.090 0.000 0.891 221 D CB 2.760 43.681 40.800 0.201 0.000 1.647 221 D HN 0.142 nan 8.370 nan 0.000 0.530 222 L N 2.108 123.323 121.223 -0.012 0.000 2.349 222 L HA 0.536 4.876 4.340 -0.000 0.000 0.278 222 L C -1.843 174.976 176.870 -0.084 0.000 0.996 222 L CA -0.421 54.429 54.840 0.017 0.000 0.825 222 L CB 1.134 43.196 42.059 0.006 0.000 1.243 222 L HN 0.196 nan 8.230 nan 0.000 0.412 223 F N 6.054 126.013 119.950 0.015 0.000 2.402 223 F HA 0.568 5.095 4.527 -0.000 0.000 0.355 223 F C -0.056 175.709 175.800 -0.059 0.000 1.123 223 F CA -0.390 57.605 58.000 -0.007 0.000 1.021 223 F CB 1.214 40.153 39.000 -0.102 0.000 1.160 223 F HN 0.231 nan 8.300 nan 0.000 0.451 224 I N 2.705 123.326 120.570 0.085 0.000 2.404 224 I HA 0.687 4.857 4.170 -0.000 0.000 0.293 224 I C 0.383 176.524 176.117 0.039 0.000 0.992 224 I CA -0.537 60.758 61.300 -0.009 0.000 1.149 224 I CB 1.769 39.753 38.000 -0.026 0.000 1.315 224 I HN 0.673 nan 8.210 nan 0.000 0.446 225 G N 4.320 113.126 108.800 0.009 0.000 2.533 225 G HA2 0.605 4.565 3.960 -0.000 0.000 0.304 225 G HA3 0.605 4.565 3.960 -0.000 0.000 0.304 225 G C -0.854 174.060 174.900 0.024 0.000 1.263 225 G CA -0.878 44.238 45.100 0.026 0.000 0.964 225 G HN 0.485 nan 8.290 nan 0.000 0.479 226 R N 0.542 121.059 120.500 0.027 0.000 2.623 226 R HA 0.074 4.414 4.340 -0.000 0.000 0.271 226 R C -0.245 176.040 176.300 -0.025 0.000 1.043 226 R CA -0.238 55.871 56.100 0.016 0.000 1.083 226 R CB 0.311 30.612 30.300 0.002 0.000 0.974 226 R HN 0.399 nan 8.270 nan 0.000 0.436 227 N N 2.953 121.635 118.700 -0.030 0.000 2.497 227 N HA -0.029 4.711 4.740 -0.000 0.000 0.271 227 N C 0.093 175.513 175.510 -0.151 0.000 1.142 227 N CA -0.060 52.955 53.050 -0.058 0.000 0.965 227 N CB 0.829 39.305 38.487 -0.019 0.000 1.077 227 N HN 0.527 nan 8.380 nan 0.000 0.462 228 E N 0.000 120.123 120.200 -0.129 0.000 2.725 228 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 228 E CA 0.000 56.299 56.400 -0.168 0.000 0.976 228 E CB 0.000 29.636 29.700 -0.106 0.000 0.812 228 E HN 0.000 nan 8.360 nan 0.000 0.440