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 1w8c_1_A DATA FIRST_RESID 1 DATA SEQUENCE MENFQKVEKI GEGTYGVVYK ARNKLTGEVV ALKKIRXXXX XXXVPSTAIR DATA SEQUENCE EISLLKELNH PNIVKLLDVI HTENKLYLVF EFLHQDLKKF MDASALTGIP DATA SEQUENCE LPLIKSYLFQ LLQGLAFCHS HRVLHRDLKP QNLLINTEGA IKLADFGLAR DATA SEQUENCE AFGVPVRTYT HEVVTLWYRA PEILLGXKYY STAVDIWSLG CIFAEMVTRR DATA SEQUENCE ALFPGDSEID QLFRIFRTLG TPDEVVWPGV TSMPDYKPSF PKWARQDFSK DATA SEQUENCE VVPPLDEDGR SLLSQMLHYD PNKRISAKAA LAHPFFQDVT KPVPHLRL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.300 176.300 -0.000 0.000 1.140 1 M CA 0.000 55.240 55.300 -0.100 0.000 0.988 1 M CB 0.000 32.382 32.600 -0.363 0.000 1.302 2 E N 0.177 120.346 120.200 -0.050 0.000 2.333 2 E HA -0.075 4.273 4.350 -0.004 0.000 0.198 2 E C 0.684 177.220 176.600 -0.107 0.000 1.007 2 E CA 1.019 57.381 56.400 -0.064 0.000 0.845 2 E CB -0.512 29.151 29.700 -0.063 0.000 0.766 2 E HN 0.566 nan 8.360 nan 0.000 0.507 3 N N 0.074 118.668 118.700 -0.177 0.000 2.521 3 N HA 0.041 4.778 4.740 -0.004 0.000 0.188 3 N C -0.593 174.505 175.510 -0.687 0.000 1.146 3 N CA 0.442 53.244 53.050 -0.413 0.000 0.893 3 N CB 0.062 38.232 38.487 -0.528 0.000 0.975 3 N HN 0.103 nan 8.380 nan 0.000 0.451 4 F N 0.289 120.178 119.950 -0.101 0.000 2.540 4 F HA 0.297 4.821 4.527 -0.004 0.000 0.317 4 F C 0.273 176.007 175.800 -0.110 0.000 1.104 4 F CA -1.036 56.905 58.000 -0.099 0.000 0.913 4 F CB 1.875 40.811 39.000 -0.105 0.000 1.170 4 F HN -0.249 nan 8.300 nan 0.000 0.450 5 Q N 4.079 123.931 119.800 0.087 0.000 2.348 5 Q HA 0.346 4.683 4.340 -0.004 0.000 0.265 5 Q C -1.119 174.872 176.000 -0.015 0.000 0.998 5 Q CA -0.848 54.956 55.803 0.002 0.000 0.831 5 Q CB 1.107 29.832 28.738 -0.021 0.000 1.251 5 Q HN 0.591 nan 8.270 nan 0.000 0.456 6 K N 2.744 123.088 120.400 -0.092 0.000 2.447 6 K HA 0.029 4.346 4.320 -0.004 0.000 0.281 6 K C 0.484 177.043 176.600 -0.068 0.000 1.031 6 K CA -0.252 55.946 56.287 -0.149 0.000 1.019 6 K CB 1.184 33.446 32.500 -0.397 0.000 0.918 6 K HN 0.485 nan 8.250 nan 0.000 0.476 7 V N 2.378 122.277 119.914 -0.025 0.000 2.374 7 V HA -0.104 4.014 4.120 -0.004 0.000 0.241 7 V C 0.535 176.647 176.094 0.030 0.000 1.034 7 V CA 1.171 63.463 62.300 -0.013 0.000 1.037 7 V CB -0.388 31.407 31.823 -0.047 0.000 0.682 7 V HN 0.970 nan 8.190 nan 0.000 0.463 8 E N -0.538 119.718 120.200 0.093 0.000 2.388 8 E HA 0.311 4.658 4.350 -0.004 0.000 0.280 8 E C -1.006 175.764 176.600 0.283 0.000 1.019 8 E CA -0.900 55.591 56.400 0.152 0.000 0.806 8 E CB 1.487 31.245 29.700 0.098 0.000 1.246 8 E HN 0.083 nan 8.360 nan 0.000 0.443 9 K N 2.375 122.940 120.400 0.276 0.000 2.412 9 K HA 0.155 4.472 4.320 -0.004 0.000 0.284 9 K C 0.313 176.947 176.600 0.057 0.000 1.046 9 K CA 0.004 56.367 56.287 0.127 0.000 0.999 9 K CB 0.383 32.922 32.500 0.065 0.000 0.941 9 K HN 0.587 nan 8.250 nan 0.000 0.474 10 I N 2.619 123.199 120.570 0.017 0.000 2.400 10 I HA 0.091 4.259 4.170 -0.004 0.000 0.248 10 I C 1.241 177.352 176.117 -0.008 0.000 1.109 10 I CA 0.889 62.212 61.300 0.038 0.000 1.425 10 I CB 0.164 38.206 38.000 0.070 0.000 1.094 10 I HN 0.919 nan 8.210 nan 0.000 0.425 11 G N 0.270 109.034 108.800 -0.059 0.000 2.360 11 G HA2 0.207 4.164 3.960 -0.004 0.000 0.276 11 G HA3 0.207 4.164 3.960 -0.004 0.000 0.276 11 G C -1.596 173.269 174.900 -0.058 0.000 1.256 11 G CA -0.694 44.376 45.100 -0.051 0.000 0.890 11 G HN 0.095 nan 8.290 nan 0.000 0.486 12 E N -0.165 120.028 120.200 -0.011 0.000 2.220 12 E HA 0.531 4.878 4.350 -0.004 0.000 0.256 12 E C 0.442 177.075 176.600 0.056 0.000 0.881 12 E CA -0.483 55.974 56.400 0.096 0.000 0.766 12 E CB 1.915 31.677 29.700 0.102 0.000 1.187 12 E HN 0.752 nan 8.360 nan 0.000 0.419 13 G N 1.070 109.886 108.800 0.026 0.000 2.508 13 G HA2 0.028 3.986 3.960 -0.004 0.000 0.278 13 G HA3 0.028 3.986 3.960 -0.004 0.000 0.278 13 G C 0.845 175.688 174.900 -0.095 0.000 1.389 13 G CA -0.224 44.836 45.100 -0.066 0.000 1.050 13 G HN 0.421 nan 8.290 nan 0.000 0.522 14 T N -0.642 113.716 114.554 -0.326 0.000 2.746 14 T HA -0.112 4.235 4.350 -0.004 0.000 0.267 14 T C 1.949 176.386 174.700 -0.438 0.000 1.039 14 T CA 1.898 63.699 62.100 -0.498 0.000 1.142 14 T CB -0.344 67.985 68.868 -0.898 0.000 0.866 14 T HN 0.469 nan 8.240 nan 0.000 0.444 15 Y N 0.478 120.740 120.300 -0.063 0.000 2.436 15 Y HA 0.465 5.013 4.550 -0.004 0.000 0.288 15 Y C 1.561 177.196 175.900 -0.441 0.000 1.112 15 Y CA -0.180 57.797 58.100 -0.205 0.000 1.220 15 Y CB 0.448 38.738 38.460 -0.283 0.000 1.073 15 Y HN 0.306 nan 8.280 nan 0.000 0.552 16 G N -0.709 107.832 108.800 -0.432 0.000 2.488 16 G HA2 0.335 4.292 3.960 -0.004 0.000 0.301 16 G HA3 0.335 4.292 3.960 -0.004 0.000 0.301 16 G C -1.872 172.684 174.900 -0.574 0.000 1.339 16 G CA -0.804 43.762 45.100 -0.890 0.000 0.803 16 G HN -0.140 nan 8.290 nan 0.000 0.482 17 V N -0.357 119.251 119.914 -0.510 0.000 2.843 17 V HA 0.485 4.602 4.120 -0.004 0.000 0.305 17 V C 0.029 175.945 176.094 -0.297 0.000 1.065 17 V CA -0.073 62.048 62.300 -0.298 0.000 1.116 17 V CB 1.221 32.819 31.823 -0.374 0.000 0.968 17 V HN 0.628 nan 8.190 nan 0.000 0.487 18 V N 7.701 127.446 119.914 -0.281 0.000 2.384 18 V HA 0.454 4.572 4.120 -0.004 0.000 0.287 18 V C -0.776 175.180 176.094 -0.231 0.000 1.020 18 V CA -0.515 61.689 62.300 -0.160 0.000 0.850 18 V CB 1.239 33.026 31.823 -0.059 0.000 0.987 18 V HN 0.813 nan 8.190 nan 0.000 0.436 19 Y N 2.744 123.076 120.300 0.053 0.000 2.409 19 Y HA 0.469 5.016 4.550 -0.004 0.000 0.339 19 Y C 0.409 176.340 175.900 0.052 0.000 1.033 19 Y CA -0.736 57.392 58.100 0.045 0.000 1.094 19 Y CB 1.819 40.293 38.460 0.024 0.000 1.210 19 Y HN 0.475 nan 8.280 nan 0.000 0.456 20 K N 2.259 122.788 120.400 0.215 0.000 2.276 20 K HA 0.733 5.051 4.320 -0.004 0.000 0.283 20 K C -1.093 175.517 176.600 0.017 0.000 1.044 20 K CA -0.162 56.154 56.287 0.048 0.000 0.944 20 K CB 0.447 32.898 32.500 -0.082 0.000 1.012 20 K HN 0.799 nan 8.250 nan 0.000 0.472 21 A N 3.996 126.797 122.820 -0.031 0.000 2.587 21 A HA 0.527 4.845 4.320 -0.004 0.000 0.293 21 A C -1.467 176.142 177.584 0.043 0.000 1.087 21 A CA -0.910 51.136 52.037 0.016 0.000 0.692 21 A CB 1.492 20.514 19.000 0.036 0.000 1.291 21 A HN 0.834 nan 8.150 nan 0.000 0.407 22 R N 1.461 122.014 120.500 0.088 0.000 2.494 22 R HA 0.318 4.656 4.340 -0.004 0.000 0.305 22 R C -0.922 175.449 176.300 0.118 0.000 0.959 22 R CA -0.625 55.519 56.100 0.074 0.000 0.864 22 R CB 0.927 31.227 30.300 -0.001 0.000 1.159 22 R HN 0.783 nan 8.270 nan 0.000 0.446 23 N N 3.511 122.258 118.700 0.078 0.000 2.431 23 N HA -0.009 4.729 4.740 -0.004 0.000 0.265 23 N C -0.004 175.386 175.510 -0.200 0.000 1.184 23 N CA 0.373 53.301 53.050 -0.203 0.000 0.943 23 N CB 1.083 39.504 38.487 -0.111 0.000 1.080 23 N HN 0.632 nan 8.380 nan 0.000 0.477 24 K N 2.794 123.031 120.400 -0.272 0.000 2.283 24 K HA -0.077 4.240 4.320 -0.004 0.000 0.202 24 K C 1.471 177.982 176.600 -0.149 0.000 1.048 24 K CA 0.725 56.908 56.287 -0.172 0.000 0.948 24 K CB 0.357 32.757 32.500 -0.167 0.000 0.742 24 K HN 0.471 nan 8.250 nan 0.000 0.458 25 L N 0.121 121.233 121.223 -0.185 0.000 2.116 25 L HA -0.113 4.224 4.340 -0.004 0.000 0.200 25 L C 2.469 179.285 176.870 -0.091 0.000 1.084 25 L CA 1.365 56.127 54.840 -0.131 0.000 0.766 25 L CB -0.277 41.697 42.059 -0.142 0.000 0.930 25 L HN 0.201 nan 8.230 nan 0.000 0.453 26 T N -3.430 111.072 114.554 -0.088 0.000 2.995 26 T HA 0.066 4.413 4.350 -0.004 0.000 0.269 26 T C 1.509 176.190 174.700 -0.032 0.000 1.091 26 T CA 0.684 62.756 62.100 -0.046 0.000 1.128 26 T CB -0.175 68.679 68.868 -0.024 0.000 0.891 26 T HN 0.566 nan 8.240 nan 0.000 0.492 27 G N 1.161 109.936 108.800 -0.042 0.000 2.179 27 G HA2 -0.259 3.698 3.960 -0.004 0.000 0.260 27 G HA3 -0.259 3.698 3.960 -0.004 0.000 0.260 27 G C -0.145 174.753 174.900 -0.005 0.000 0.977 27 G CA 0.156 45.241 45.100 -0.025 0.000 0.641 27 G HN 0.665 nan 8.290 nan 0.000 0.533 28 E N 0.029 120.235 120.200 0.011 0.000 2.384 28 E HA 0.385 4.732 4.350 -0.004 0.000 0.266 28 E C 0.190 176.817 176.600 0.045 0.000 1.012 28 E CA -0.201 56.223 56.400 0.041 0.000 0.901 28 E CB 1.557 31.299 29.700 0.070 0.000 0.967 28 E HN 0.107 nan 8.360 nan 0.000 0.435 29 V N 4.344 124.270 119.914 0.020 0.000 2.439 29 V HA 0.306 4.424 4.120 -0.004 0.000 0.282 29 V C 0.096 176.184 176.094 -0.010 0.000 1.039 29 V CA -0.262 62.003 62.300 -0.058 0.000 0.913 29 V CB 1.222 32.947 31.823 -0.164 0.000 0.983 29 V HN 0.495 nan 8.190 nan 0.000 0.460 30 V N 2.537 122.443 119.914 -0.014 0.000 3.181 30 V HA 0.997 5.115 4.120 -0.004 0.000 0.308 30 V C -0.327 175.860 176.094 0.155 0.000 1.214 30 V CA -1.001 61.371 62.300 0.119 0.000 1.053 30 V CB 2.044 33.943 31.823 0.127 0.000 1.069 30 V HN 1.015 nan 8.190 nan 0.000 0.441 31 A N 2.426 125.413 122.820 0.279 0.000 2.249 31 A HA 0.810 5.128 4.320 -0.004 0.000 0.314 31 A C -0.830 176.873 177.584 0.198 0.000 1.290 31 A CA -0.409 51.800 52.037 0.286 0.000 0.893 31 A CB 0.629 19.811 19.000 0.303 0.000 1.165 31 A HN 1.435 nan 8.150 nan 0.000 0.530 32 L N 2.899 124.203 121.223 0.134 0.000 2.287 32 L HA 0.533 4.870 4.340 -0.004 0.000 0.287 32 L C -0.364 176.601 176.870 0.158 0.000 1.022 32 L CA 0.015 54.895 54.840 0.067 0.000 0.814 32 L CB 1.132 43.143 42.059 -0.080 0.000 1.217 32 L HN 0.631 nan 8.230 nan 0.000 0.420 33 K N 5.191 125.692 120.400 0.168 0.000 2.274 33 K HA 0.441 4.759 4.320 -0.004 0.000 0.262 33 K C -0.860 175.783 176.600 0.072 0.000 0.961 33 K CA -0.785 55.578 56.287 0.127 0.000 0.833 33 K CB 1.850 34.459 32.500 0.182 0.000 1.102 33 K HN 0.424 nan 8.250 nan 0.000 0.436 34 K N 3.388 123.778 120.400 -0.016 0.000 2.248 34 K HA 0.300 4.617 4.320 -0.004 0.000 0.281 34 K C -0.336 176.089 176.600 -0.291 0.000 1.054 34 K CA -0.613 55.563 56.287 -0.186 0.000 0.903 34 K CB 0.763 33.189 32.500 -0.124 0.000 1.077 34 K HN 0.374 nan 8.250 nan 0.000 0.474 35 I N 3.725 124.062 120.570 -0.388 0.000 2.315 35 I HA 0.160 4.327 4.170 -0.004 0.000 0.291 35 I C 1.268 177.130 176.117 -0.425 0.000 1.006 35 I CA -0.093 60.926 61.300 -0.468 0.000 1.265 35 I CB 0.750 38.326 38.000 -0.707 0.000 1.387 35 I HN 0.651 nan 8.210 nan 0.000 0.475 45 P HA 0.366 nan 4.420 nan 0.000 0.271 45 P C 1.015 178.291 177.300 -0.040 0.000 1.233 45 P CA 0.646 63.738 63.100 -0.013 0.000 0.764 45 P CB 1.397 33.100 31.700 0.005 0.000 0.825 46 S N 1.056 116.743 115.700 -0.021 0.000 2.423 46 S HA -0.138 4.330 4.470 -0.004 0.000 0.231 46 S C 1.863 176.441 174.600 -0.036 0.000 1.014 46 S CA 1.489 59.674 58.200 -0.025 0.000 0.965 46 S CB -0.535 62.663 63.200 -0.003 0.000 0.785 46 S HN 0.625 nan 8.310 nan 0.000 0.495 47 T N 1.640 116.173 114.554 -0.034 0.000 2.867 47 T HA 0.066 4.413 4.350 -0.004 0.000 0.268 47 T C 1.851 176.506 174.700 -0.076 0.000 1.057 47 T CA 1.160 63.232 62.100 -0.045 0.000 1.136 47 T CB -0.341 68.505 68.868 -0.036 0.000 0.874 47 T HN 0.417 nan 8.240 nan 0.000 0.466 48 A N 1.649 124.422 122.820 -0.078 0.000 1.897 48 A HA 0.096 4.413 4.320 -0.004 0.000 0.215 48 A C 2.188 179.709 177.584 -0.105 0.000 1.181 48 A CA 0.992 52.958 52.037 -0.118 0.000 0.620 48 A CB -0.555 18.444 19.000 -0.002 0.000 0.821 48 A HN 0.501 nan 8.150 nan 0.000 0.443 49 I N 0.138 120.654 120.570 -0.090 0.000 2.151 49 I HA -0.271 3.897 4.170 -0.004 0.000 0.243 49 I C 2.553 178.633 176.117 -0.061 0.000 1.080 49 I CA 1.744 62.993 61.300 -0.085 0.000 1.339 49 I CB -1.361 36.584 38.000 -0.091 0.000 1.039 49 I HN 0.365 nan 8.210 nan 0.000 0.409 50 R N 0.053 120.518 120.500 -0.057 0.000 2.092 50 R HA -0.119 4.218 4.340 -0.004 0.000 0.231 50 R C 2.207 178.473 176.300 -0.057 0.000 1.119 50 R CA 0.754 56.827 56.100 -0.045 0.000 0.970 50 R CB -0.100 30.179 30.300 -0.035 0.000 0.864 50 R HN 0.391 nan 8.270 nan 0.000 0.440 51 E N 0.673 120.821 120.200 -0.087 0.000 2.051 51 E HA -0.164 4.183 4.350 -0.004 0.000 0.192 51 E C 2.029 178.572 176.600 -0.096 0.000 0.991 51 E CA 1.018 57.355 56.400 -0.104 0.000 0.799 51 E CB -0.020 29.577 29.700 -0.171 0.000 0.748 51 E HN 0.198 nan 8.360 nan 0.000 0.449 52 I N 1.195 121.700 120.570 -0.109 0.000 2.286 52 I HA -0.185 3.982 4.170 -0.004 0.000 0.248 52 I C 2.280 178.374 176.117 -0.039 0.000 1.115 52 I CA 0.994 62.252 61.300 -0.069 0.000 1.392 52 I CB -1.354 36.624 38.000 -0.037 0.000 1.065 52 I HN -0.064 nan 8.210 nan 0.000 0.418 53 S N 0.922 116.600 115.700 -0.036 0.000 2.399 53 S HA -0.098 4.370 4.470 -0.004 0.000 0.231 53 S C 2.091 176.677 174.600 -0.022 0.000 1.022 53 S CA 0.944 59.129 58.200 -0.024 0.000 0.983 53 S CB -0.323 62.866 63.200 -0.018 0.000 0.803 53 S HN 0.379 nan 8.310 nan 0.000 0.480 54 L N 0.842 122.049 121.223 -0.027 0.000 2.201 54 L HA -0.007 4.331 4.340 -0.004 0.000 0.212 54 L C 2.003 178.861 176.870 -0.020 0.000 1.105 54 L CA 0.802 55.628 54.840 -0.023 0.000 0.775 54 L CB -0.366 41.679 42.059 -0.024 0.000 0.913 54 L HN 0.306 nan 8.230 nan 0.000 0.440 55 L N -0.681 120.535 121.223 -0.011 0.000 2.156 55 L HA -0.166 4.171 4.340 -0.004 0.000 0.208 55 L C 2.393 179.271 176.870 0.014 0.000 1.095 55 L CA 0.972 55.821 54.840 0.015 0.000 0.770 55 L CB -0.472 41.615 42.059 0.046 0.000 0.914 55 L HN 0.212 nan 8.230 nan 0.000 0.439 56 K N 0.250 120.644 120.400 -0.009 0.000 2.281 56 K HA -0.191 4.127 4.320 -0.004 0.000 0.203 56 K C 1.653 178.250 176.600 -0.005 0.000 1.046 56 K CA 1.144 57.421 56.287 -0.017 0.000 0.938 56 K CB -0.078 32.406 32.500 -0.027 0.000 0.737 56 K HN 0.465 nan 8.250 nan 0.000 0.458 57 E N 0.599 120.795 120.200 -0.007 0.000 2.318 57 E HA -0.043 4.305 4.350 -0.004 0.000 0.193 57 E C 0.326 176.927 176.600 0.002 0.000 0.998 57 E CA -0.000 56.395 56.400 -0.008 0.000 0.859 57 E CB 0.201 29.888 29.700 -0.022 0.000 0.812 57 E HN 0.073 nan 8.360 nan 0.000 0.492 58 L N 2.673 123.902 121.223 0.009 0.000 2.384 58 L HA 0.136 4.474 4.340 -0.004 0.000 0.258 58 L C -1.050 175.918 176.870 0.164 0.000 1.266 58 L CA 0.250 55.136 54.840 0.076 0.000 1.162 58 L CB -0.482 41.580 42.059 0.005 0.000 1.375 58 L HN -0.130 nan 8.230 nan 0.000 0.420 59 N N 2.450 121.205 118.700 0.091 0.000 2.400 59 N HA 0.539 5.276 4.740 -0.004 0.000 0.288 59 N C -1.273 174.014 175.510 -0.371 0.000 1.024 59 N CA -0.701 52.306 53.050 -0.072 0.000 0.894 59 N CB 0.980 39.435 38.487 -0.053 0.000 1.173 59 N HN 0.533 nan 8.380 nan 0.000 0.487 60 H N 1.001 119.787 119.070 -0.474 0.000 3.112 60 H HA 0.230 4.783 4.556 -0.005 0.000 0.347 60 H C -2.376 172.764 175.328 -0.314 0.000 1.188 60 H CA -1.434 54.235 56.048 -0.633 0.000 1.240 60 H CB 1.780 30.869 29.762 -1.122 0.000 1.920 60 H HN 0.310 nan 8.280 nan 0.000 0.535 61 P HA -0.050 nan 4.420 nan 0.000 0.221 61 P C -0.197 177.041 177.300 -0.104 0.000 1.145 61 P CA 1.256 64.170 63.100 -0.310 0.000 0.795 61 P CB 0.186 31.663 31.700 -0.372 0.000 0.775 62 N N -1.199 117.573 118.700 0.120 0.000 2.238 62 N HA 0.116 4.853 4.740 -0.004 0.000 0.222 62 N C -0.450 175.115 175.510 0.092 0.000 1.133 62 N CA -0.093 53.028 53.050 0.117 0.000 0.854 62 N CB 0.321 38.880 38.487 0.120 0.000 1.041 62 N HN 0.009 nan 8.380 nan 0.000 0.510 63 I N 1.475 122.094 120.570 0.081 0.000 2.389 63 I HA 0.232 4.399 4.170 -0.004 0.000 0.288 63 I C 0.136 176.300 176.117 0.078 0.000 0.999 63 I CA -1.052 60.289 61.300 0.067 0.000 1.129 63 I CB 1.530 39.538 38.000 0.014 0.000 1.288 63 I HN -0.228 nan 8.210 nan 0.000 0.444 64 V N 6.554 126.528 119.914 0.100 0.000 2.509 64 V HA -0.052 4.066 4.120 -0.004 0.000 0.297 64 V C 0.986 177.221 176.094 0.235 0.000 1.014 64 V CA -0.113 62.257 62.300 0.116 0.000 1.127 64 V CB -0.090 31.760 31.823 0.044 0.000 0.925 64 V HN 0.659 nan 8.190 nan 0.000 0.480 65 K N 4.498 125.013 120.400 0.192 0.000 2.416 65 K HA 0.173 4.490 4.320 -0.004 0.000 0.283 65 K C -0.367 176.364 176.600 0.220 0.000 1.037 65 K CA -0.702 55.683 56.287 0.164 0.000 0.995 65 K CB 0.503 33.053 32.500 0.083 0.000 0.938 65 K HN 0.525 nan 8.250 nan 0.000 0.475 66 L N 7.043 128.324 121.223 0.096 0.000 2.342 66 L HA 0.098 4.435 4.340 -0.004 0.000 0.285 66 L C 0.466 177.236 176.870 -0.166 0.000 1.095 66 L CA 0.440 55.122 54.840 -0.265 0.000 0.843 66 L CB 0.362 42.257 42.059 -0.273 0.000 1.201 66 L HN 0.803 nan 8.230 nan 0.000 0.445 67 L N 3.079 124.201 121.223 -0.169 0.000 2.095 67 L HA 0.201 4.539 4.340 -0.004 0.000 0.204 67 L C 0.166 176.999 176.870 -0.062 0.000 1.080 67 L CA 0.592 55.395 54.840 -0.062 0.000 0.759 67 L CB -0.152 41.908 42.059 0.001 0.000 0.914 67 L HN 0.592 nan 8.230 nan 0.000 0.439 68 D N -1.387 118.948 120.400 -0.109 0.000 2.717 68 D HA 0.360 4.997 4.640 -0.004 0.000 0.223 68 D C -1.372 174.881 176.300 -0.079 0.000 1.240 68 D CA -0.207 53.763 54.000 -0.051 0.000 0.801 68 D CB 3.670 44.490 40.800 0.034 0.000 1.556 68 D HN -0.361 nan 8.370 nan 0.000 0.462 69 V N 2.269 122.168 119.914 -0.024 0.000 2.409 69 V HA 0.508 4.625 4.120 -0.004 0.000 0.291 69 V C -0.049 176.088 176.094 0.071 0.000 1.020 69 V CA -0.540 61.764 62.300 0.006 0.000 0.848 69 V CB 1.592 33.413 31.823 -0.002 0.000 0.990 69 V HN 0.379 nan 8.190 nan 0.000 0.430 70 I N 4.467 125.115 120.570 0.130 0.000 2.420 70 I HA 0.370 4.538 4.170 -0.004 0.000 0.282 70 I C -0.233 176.059 176.117 0.292 0.000 1.019 70 I CA -0.294 61.119 61.300 0.189 0.000 1.130 70 I CB 1.119 39.226 38.000 0.178 0.000 1.262 70 I HN 0.641 nan 8.210 nan 0.000 0.454 71 H N 6.373 125.510 119.070 0.112 0.000 2.597 71 H HA 0.477 5.031 4.556 -0.004 0.000 0.303 71 H C -0.906 174.486 175.328 0.106 0.000 1.057 71 H CA -0.354 55.753 56.048 0.098 0.000 1.261 71 H CB 0.881 30.675 29.762 0.053 0.000 1.397 71 H HN 0.651 nan 8.280 nan 0.000 0.461 72 T N 1.603 116.167 114.554 0.017 0.000 2.909 72 T HA 0.127 4.474 4.350 -0.004 0.000 0.299 72 T C -0.296 174.357 174.700 -0.079 0.000 1.073 72 T CA -1.152 60.924 62.100 -0.041 0.000 0.999 72 T CB 1.776 70.687 68.868 0.071 0.000 1.098 72 T HN 0.734 nan 8.240 nan 0.000 0.477 73 E N 1.324 121.461 120.200 -0.104 0.000 2.149 73 E HA -0.376 3.971 4.350 -0.004 0.000 0.191 73 E C 0.188 176.745 176.600 -0.071 0.000 1.384 73 E CA 0.789 57.150 56.400 -0.065 0.000 0.698 73 E CB -2.227 27.474 29.700 0.001 0.000 1.086 73 E HN 0.967 nan 8.360 nan 0.000 0.338 74 N N -0.332 118.275 118.700 -0.156 0.000 2.778 74 N HA -0.199 4.539 4.740 -0.004 0.000 0.249 74 N C -1.138 174.398 175.510 0.044 0.000 1.069 74 N CA 2.168 55.196 53.050 -0.037 0.000 0.831 74 N CB -0.245 38.241 38.487 -0.001 0.000 1.142 74 N HN 0.615 nan 8.380 nan 0.000 0.573 75 K N -0.177 120.226 120.400 0.005 0.000 2.371 75 K HA 0.529 4.846 4.320 -0.004 0.000 0.251 75 K C -1.282 175.352 176.600 0.057 0.000 0.934 75 K CA -0.949 55.319 56.287 -0.032 0.000 0.798 75 K CB 1.940 34.385 32.500 -0.092 0.000 1.204 75 K HN 0.029 nan 8.250 nan 0.000 0.427 76 L N 3.279 124.395 121.223 -0.177 0.000 2.341 76 L HA 0.470 4.807 4.340 -0.004 0.000 0.278 76 L C -1.770 174.853 176.870 -0.412 0.000 1.005 76 L CA -0.408 54.361 54.840 -0.117 0.000 0.818 76 L CB 0.798 42.778 42.059 -0.132 0.000 1.259 76 L HN 0.490 nan 8.230 nan 0.000 0.418 77 Y N 5.204 125.511 120.300 0.011 0.000 2.361 77 Y HA 0.595 5.143 4.550 -0.005 0.000 0.337 77 Y C -0.608 175.264 175.900 -0.046 0.000 0.965 77 Y CA -0.806 57.277 58.100 -0.028 0.000 1.091 77 Y CB 1.623 40.056 38.460 -0.045 0.000 1.182 77 Y HN 0.354 nan 8.280 nan 0.000 0.450 78 L N 4.415 125.689 121.223 0.085 0.000 2.296 78 L HA 0.635 4.972 4.340 -0.004 0.000 0.286 78 L C -0.762 176.057 176.870 -0.085 0.000 1.023 78 L CA -1.186 53.635 54.840 -0.033 0.000 0.812 78 L CB 1.300 43.376 42.059 0.027 0.000 1.223 78 L HN 0.330 nan 8.230 nan 0.000 0.421 79 V N 3.539 123.315 119.914 -0.230 0.000 2.333 79 V HA 0.391 4.508 4.120 -0.004 0.000 0.274 79 V C -0.258 175.682 176.094 -0.257 0.000 1.028 79 V CA -0.237 61.953 62.300 -0.184 0.000 0.851 79 V CB 0.726 32.460 31.823 -0.148 0.000 1.000 79 V HN 0.400 nan 8.190 nan 0.000 0.456 80 F N 1.696 121.669 119.950 0.039 0.000 2.507 80 F HA 0.418 4.943 4.527 -0.004 0.000 0.327 80 F C 0.785 176.635 175.800 0.084 0.000 1.068 80 F CA -0.799 57.237 58.000 0.062 0.000 0.965 80 F CB 1.285 40.321 39.000 0.061 0.000 1.192 80 F HN 0.532 nan 8.300 nan 0.000 0.476 81 E N 2.122 122.495 120.200 0.287 0.000 2.568 81 E HA -0.100 4.247 4.350 -0.004 0.000 0.262 81 E C -1.377 175.362 176.600 0.231 0.000 0.961 81 E CA -0.024 56.506 56.400 0.217 0.000 0.945 81 E CB 0.431 30.225 29.700 0.157 0.000 0.924 81 E HN 0.474 nan 8.360 nan 0.000 0.467 82 F N 5.103 125.084 119.950 0.053 0.000 2.408 82 F HA 0.418 4.942 4.527 -0.004 0.000 0.344 82 F C -1.274 174.499 175.800 -0.045 0.000 1.112 82 F CA -0.691 57.302 58.000 -0.011 0.000 1.096 82 F CB 0.618 39.586 39.000 -0.054 0.000 1.129 82 F HN 0.377 nan 8.300 nan 0.000 0.486 83 L N 5.512 126.239 121.223 -0.827 0.000 2.341 83 L HA 0.356 4.693 4.340 -0.004 0.000 0.267 83 L C 0.183 176.439 176.870 -1.023 0.000 1.009 83 L CA -0.460 54.013 54.840 -0.611 0.000 0.819 83 L CB 1.886 43.768 42.059 -0.295 0.000 1.323 83 L HN 0.638 nan 8.230 nan 0.000 0.425 84 H N -0.784 118.015 119.070 -0.452 0.000 2.563 84 H HA 0.200 4.754 4.556 -0.004 0.000 0.264 84 H C -0.213 175.016 175.328 -0.166 0.000 0.957 84 H CA 0.229 56.126 56.048 -0.251 0.000 1.173 84 H CB 0.533 30.296 29.762 0.002 0.000 1.420 84 H HN 0.480 nan 8.280 nan 0.000 0.551 85 Q N 0.902 120.649 119.800 -0.089 0.000 2.418 85 Q HA 0.255 4.593 4.340 -0.004 0.000 0.282 85 Q C -1.884 174.053 176.000 -0.105 0.000 1.044 85 Q CA -0.976 54.795 55.803 -0.054 0.000 0.813 85 Q CB 1.863 30.599 28.738 -0.003 0.000 1.428 85 Q HN 0.173 nan 8.270 nan 0.000 0.402 86 D N 1.566 121.930 120.400 -0.061 0.000 2.340 86 D HA 0.199 4.837 4.640 -0.004 0.000 0.243 86 D C 0.290 176.584 176.300 -0.011 0.000 0.988 86 D CA -0.756 53.198 54.000 -0.077 0.000 0.959 86 D CB 0.853 41.605 40.800 -0.080 0.000 1.226 86 D HN 0.538 nan 8.370 nan 0.000 0.509 87 L N 0.439 121.639 121.223 -0.039 0.000 2.141 87 L HA -0.027 4.310 4.340 -0.004 0.000 0.209 87 L C 2.020 178.957 176.870 0.111 0.000 1.094 87 L CA 1.794 56.664 54.840 0.050 0.000 0.763 87 L CB -0.847 41.196 42.059 -0.025 0.000 0.908 87 L HN 0.574 nan 8.230 nan 0.000 0.437 88 K N 0.218 120.645 120.400 0.045 0.000 2.009 88 K HA -0.210 4.107 4.320 -0.004 0.000 0.210 88 K C 2.080 178.725 176.600 0.074 0.000 1.049 88 K CA 1.963 58.282 56.287 0.054 0.000 0.929 88 K CB -0.224 32.286 32.500 0.016 0.000 0.714 88 K HN 0.265 nan 8.250 nan 0.000 0.440 89 K N -0.860 119.584 120.400 0.074 0.000 2.148 89 K HA -0.078 4.239 4.320 -0.004 0.000 0.204 89 K C 2.063 178.737 176.600 0.125 0.000 1.050 89 K CA 1.407 57.741 56.287 0.079 0.000 0.942 89 K CB -0.276 32.264 32.500 0.067 0.000 0.724 89 K HN 0.179 nan 8.250 nan 0.000 0.446 90 F N 1.164 121.126 119.950 0.019 0.000 2.171 90 F HA -0.174 4.352 4.527 -0.002 0.000 0.300 90 F C 2.070 177.905 175.800 0.058 0.000 1.090 90 F CA 1.241 59.267 58.000 0.043 0.000 1.293 90 F CB 0.087 39.126 39.000 0.065 0.000 1.013 90 F HN -0.045 nan 8.300 nan 0.000 0.486 91 M N -0.235 119.385 119.600 0.033 0.000 2.156 91 M HA -0.185 4.293 4.480 -0.004 0.000 0.264 91 M C 1.586 177.846 176.300 -0.066 0.000 1.067 91 M CA 1.445 56.721 55.300 -0.040 0.000 1.131 91 M CB -0.483 32.156 32.600 0.066 0.000 1.368 91 M HN 0.023 nan 8.290 nan 0.000 0.416 92 D N 0.691 121.081 120.400 -0.017 0.000 2.144 92 D HA -0.078 4.559 4.640 -0.004 0.000 0.199 92 D C 1.836 178.109 176.300 -0.046 0.000 0.984 92 D CA 1.437 55.430 54.000 -0.013 0.000 0.834 92 D CB -0.098 40.712 40.800 0.016 0.000 0.955 92 D HN 0.314 nan 8.370 nan 0.000 0.465 93 A N -0.062 122.712 122.820 -0.077 0.000 2.119 93 A HA -0.005 4.313 4.320 -0.004 0.000 0.217 93 A C 1.974 179.458 177.584 -0.167 0.000 1.153 93 A CA 0.842 52.821 52.037 -0.098 0.000 0.692 93 A CB 0.096 19.054 19.000 -0.069 0.000 0.799 93 A HN 0.091 nan 8.150 nan 0.000 0.458 94 S N -0.613 114.935 115.700 -0.253 0.000 2.568 94 S HA 0.389 4.856 4.470 -0.004 0.000 0.232 94 S C 1.681 176.198 174.600 -0.138 0.000 0.975 94 S CA 0.286 58.330 58.200 -0.259 0.000 0.949 94 S CB 0.401 63.333 63.200 -0.447 0.000 0.829 94 S HN 0.688 nan 8.310 nan 0.000 0.479 95 A N 1.303 124.066 122.820 -0.096 0.000 2.019 95 A HA -0.009 4.308 4.320 -0.004 0.000 0.219 95 A C 1.859 179.416 177.584 -0.044 0.000 1.164 95 A CA 1.192 53.196 52.037 -0.056 0.000 0.644 95 A CB -0.370 18.609 19.000 -0.036 0.000 0.805 95 A HN 0.415 nan 8.150 nan 0.000 0.449 96 L N -1.680 119.517 121.223 -0.044 0.000 2.095 96 L HA 0.009 4.347 4.340 -0.004 0.000 0.204 96 L C 2.528 179.380 176.870 -0.030 0.000 1.080 96 L CA 2.323 57.145 54.840 -0.031 0.000 0.759 96 L CB -0.407 41.638 42.059 -0.024 0.000 0.914 96 L HN 0.403 nan 8.230 nan 0.000 0.439 97 T N -1.611 112.921 114.554 -0.037 0.000 3.010 97 T HA 0.460 4.807 4.350 -0.004 0.000 0.257 97 T C 0.589 175.270 174.700 -0.033 0.000 1.020 97 T CA 0.435 62.517 62.100 -0.030 0.000 0.938 97 T CB -0.240 68.614 68.868 -0.023 0.000 1.049 97 T HN 0.478 nan 8.240 nan 0.000 0.522 98 G N 1.464 110.235 108.800 -0.047 0.000 2.716 98 G HA2 -0.139 3.818 3.960 -0.004 0.000 0.686 98 G HA3 -0.139 3.818 3.960 -0.004 0.000 0.686 98 G C -0.567 174.305 174.900 -0.048 0.000 1.337 98 G CA -0.559 44.515 45.100 -0.042 0.000 0.829 98 G HN 0.537 nan 8.290 nan 0.000 0.599 99 I N 2.661 123.210 120.570 -0.034 0.000 2.598 99 I HA 0.156 4.323 4.170 -0.004 0.000 0.284 99 I C -1.409 174.726 176.117 0.031 0.000 1.140 99 I CA -1.310 59.995 61.300 0.007 0.000 1.420 99 I CB 0.682 38.741 38.000 0.098 0.000 1.387 99 I HN 0.258 nan 8.210 nan 0.000 0.553 100 P HA -0.064 nan 4.420 nan 0.000 0.266 100 P C 0.552 177.865 177.300 0.021 0.000 1.195 100 P CA -0.269 62.840 63.100 0.015 0.000 0.768 100 P CB 0.626 32.330 31.700 0.006 0.000 0.838 101 L N 6.837 128.076 121.223 0.028 0.000 2.043 101 L HA -0.112 4.226 4.340 -0.004 0.000 0.212 101 L C -0.914 175.959 176.870 0.006 0.000 1.075 101 L CA 2.521 57.392 54.840 0.052 0.000 0.752 101 L CB -2.000 40.094 42.059 0.058 0.000 0.891 101 L HN 0.405 nan 8.230 nan 0.000 0.432 102 P HA -0.182 nan 4.420 nan 0.000 0.216 102 P C 1.877 179.118 177.300 -0.098 0.000 1.150 102 P CA 1.148 64.200 63.100 -0.080 0.000 0.837 102 P CB -0.064 31.592 31.700 -0.073 0.000 0.786 103 L N -0.956 120.201 121.223 -0.110 0.000 2.072 103 L HA -0.043 4.294 4.340 -0.004 0.000 0.205 103 L C 2.181 178.895 176.870 -0.259 0.000 1.079 103 L CA 1.500 56.189 54.840 -0.253 0.000 0.752 103 L CB -1.131 40.791 42.059 -0.228 0.000 0.906 103 L HN -0.129 nan 8.230 nan 0.000 0.436 104 I N -0.473 120.077 120.570 -0.033 0.000 2.163 104 I HA -0.349 3.818 4.170 -0.004 0.000 0.243 104 I C 2.537 178.750 176.117 0.160 0.000 1.085 104 I CA 1.609 62.989 61.300 0.134 0.000 1.347 104 I CB -0.416 37.731 38.000 0.245 0.000 1.044 104 I HN 0.302 nan 8.210 nan 0.000 0.408 105 K N 0.567 121.033 120.400 0.109 0.000 2.057 105 K HA -0.214 4.104 4.320 -0.004 0.000 0.207 105 K C 2.381 179.091 176.600 0.183 0.000 1.049 105 K CA 1.793 58.146 56.287 0.111 0.000 0.931 105 K CB -0.103 32.284 32.500 -0.190 0.000 0.714 105 K HN 0.152 nan 8.250 nan 0.000 0.440 106 S N -0.434 115.295 115.700 0.048 0.000 2.356 106 S HA -0.168 4.299 4.470 -0.004 0.000 0.223 106 S C 1.932 176.674 174.600 0.236 0.000 1.032 106 S CA 1.041 59.289 58.200 0.080 0.000 1.005 106 S CB -0.380 62.794 63.200 -0.043 0.000 0.867 106 S HN 0.378 nan 8.310 nan 0.000 0.449 107 Y N 1.214 121.571 120.300 0.096 0.000 2.145 107 Y HA 0.002 4.550 4.550 -0.004 0.000 0.286 107 Y C 2.375 178.313 175.900 0.063 0.000 1.145 107 Y CA 0.628 58.767 58.100 0.065 0.000 1.148 107 Y CB -1.397 37.102 38.460 0.064 0.000 0.981 107 Y HN 0.307 nan 8.280 nan 0.000 0.507 108 L N -0.545 120.833 121.223 0.258 0.000 2.043 108 L HA -0.251 4.086 4.340 -0.004 0.000 0.212 108 L C 2.296 179.228 176.870 0.103 0.000 1.075 108 L CA 1.635 56.560 54.840 0.143 0.000 0.752 108 L CB -1.232 40.857 42.059 0.050 0.000 0.891 108 L HN 0.188 nan 8.230 nan 0.000 0.432 109 F N -0.277 119.621 119.950 -0.087 0.000 2.102 109 F HA -0.269 4.255 4.527 -0.004 0.000 0.298 109 F C 2.500 178.159 175.800 -0.236 0.000 1.105 109 F CA 1.823 59.547 58.000 -0.461 0.000 1.239 109 F CB -0.032 38.700 39.000 -0.447 0.000 0.991 109 F HN 0.202 nan 8.300 nan 0.000 0.474 110 Q N 0.187 119.987 119.800 0.000 0.000 2.119 110 Q HA -0.158 4.179 4.340 -0.004 0.000 0.201 110 Q C 2.262 178.206 176.000 -0.094 0.000 0.972 110 Q CA 1.651 57.424 55.803 -0.051 0.000 0.847 110 Q CB -0.193 28.592 28.738 0.077 0.000 0.903 110 Q HN 0.486 nan 8.270 nan 0.000 0.433 111 L N 0.237 121.425 121.223 -0.057 0.000 2.056 111 L HA -0.196 4.141 4.340 -0.004 0.000 0.207 111 L C 2.253 179.059 176.870 -0.107 0.000 1.078 111 L CA 0.897 55.700 54.840 -0.061 0.000 0.749 111 L CB -0.403 41.637 42.059 -0.032 0.000 0.901 111 L HN 0.232 nan 8.230 nan 0.000 0.433 112 L N -0.732 120.397 121.223 -0.157 0.000 2.083 112 L HA -0.236 4.102 4.340 -0.004 0.000 0.209 112 L C 2.737 179.452 176.870 -0.258 0.000 1.083 112 L CA 1.266 55.992 54.840 -0.190 0.000 0.752 112 L CB -0.463 41.465 42.059 -0.218 0.000 0.899 112 L HN 0.337 nan 8.230 nan 0.000 0.433 113 Q N -0.403 119.189 119.800 -0.346 0.000 2.084 113 Q HA -0.162 4.175 4.340 -0.004 0.000 0.202 113 Q C 2.336 178.135 176.000 -0.335 0.000 0.978 113 Q CA 1.472 57.096 55.803 -0.298 0.000 0.844 113 Q CB -0.474 28.122 28.738 -0.236 0.000 0.898 113 Q HN 0.617 nan 8.270 nan 0.000 0.426 114 G N 1.201 109.827 108.800 -0.290 0.000 2.491 114 G HA2 -0.255 3.703 3.960 -0.004 0.000 0.218 114 G HA3 -0.255 3.703 3.960 -0.004 0.000 0.218 114 G C 1.409 176.116 174.900 -0.322 0.000 1.180 114 G CA 0.763 45.652 45.100 -0.352 0.000 0.774 114 G HN 0.178 nan 8.290 nan 0.000 0.562 115 L N 0.627 121.707 121.223 -0.237 0.000 2.017 115 L HA -0.070 4.267 4.340 -0.004 0.000 0.208 115 L C 3.467 180.062 176.870 -0.458 0.000 1.073 115 L CA 1.050 55.654 54.840 -0.394 0.000 0.745 115 L CB -0.593 41.267 42.059 -0.331 0.000 0.894 115 L HN 0.325 nan 8.230 nan 0.000 0.432 116 A N 0.098 122.774 122.820 -0.240 0.000 1.908 116 A HA -0.292 4.025 4.320 -0.004 0.000 0.218 116 A C 2.193 179.723 177.584 -0.090 0.000 1.181 116 A CA 1.803 53.773 52.037 -0.111 0.000 0.627 116 A CB -0.899 18.050 19.000 -0.086 0.000 0.818 116 A HN 0.420 nan 8.150 nan 0.000 0.445 117 F N 0.464 120.235 119.950 -0.298 0.000 2.046 117 F HA -0.276 4.248 4.527 -0.004 0.000 0.297 117 F C 2.545 178.287 175.800 -0.097 0.000 1.123 117 F CA 2.116 59.981 58.000 -0.225 0.000 1.199 117 F CB -0.675 38.044 39.000 -0.468 0.000 0.972 117 F HN 0.303 nan 8.300 nan 0.000 0.474 118 C N 0.367 119.467 119.300 -0.334 0.000 2.413 118 C HA -0.211 4.247 4.460 -0.004 0.000 0.276 118 C C 2.641 177.594 174.990 -0.061 0.000 1.236 118 C CA 1.586 60.384 59.018 -0.366 0.000 1.735 118 C CB -1.890 25.433 27.740 -0.694 0.000 2.031 118 C HN 0.575 nan 8.230 nan 0.000 0.474 119 H N 0.908 119.940 119.070 -0.063 0.000 2.387 119 H HA -0.142 4.411 4.556 -0.004 0.000 0.299 119 H C 2.486 177.767 175.328 -0.078 0.000 1.090 119 H CA 1.501 57.546 56.048 -0.006 0.000 1.332 119 H CB -0.088 29.697 29.762 0.038 0.000 1.386 119 H HN 0.622 nan 8.280 nan 0.000 0.516 120 S N 0.489 116.161 115.700 -0.046 0.000 2.419 120 S HA -0.183 4.284 4.470 -0.004 0.000 0.233 120 S C 1.246 175.640 174.600 -0.343 0.000 1.016 120 S CA 1.280 59.363 58.200 -0.195 0.000 0.974 120 S CB -0.357 62.685 63.200 -0.265 0.000 0.786 120 S HN 0.542 nan 8.310 nan 0.000 0.492 121 H N 1.258 120.185 119.070 -0.238 0.000 2.519 121 H HA 0.449 5.003 4.556 -0.005 0.000 0.289 121 H C 0.336 175.607 175.328 -0.095 0.000 1.040 121 H CA -0.056 55.870 56.048 -0.203 0.000 1.165 121 H CB 0.036 29.605 29.762 -0.323 0.000 1.462 121 H HN 0.352 nan 8.280 nan 0.000 0.555 122 R N -1.321 119.198 120.500 0.031 0.000 3.770 122 R HA -0.127 4.210 4.340 -0.004 0.000 0.305 122 R C -1.017 175.342 176.300 0.099 0.000 1.184 122 R CA 0.542 56.673 56.100 0.052 0.000 0.823 122 R CB -2.517 27.797 30.300 0.024 0.000 1.285 122 R HN 0.054 nan 8.270 nan 0.000 0.499 123 V N 2.189 122.193 119.914 0.151 0.000 2.398 123 V HA 0.524 4.641 4.120 -0.004 0.000 0.286 123 V C 0.545 176.904 176.094 0.441 0.000 1.026 123 V CA -0.708 61.723 62.300 0.218 0.000 0.868 123 V CB 1.474 33.390 31.823 0.155 0.000 0.982 123 V HN 0.207 nan 8.190 nan 0.000 0.443 124 L N 1.776 123.238 121.223 0.400 0.000 2.313 124 L HA 0.648 4.986 4.340 -0.004 0.000 0.268 124 L C 0.994 178.010 176.870 0.244 0.000 1.010 124 L CA -0.793 54.332 54.840 0.475 0.000 0.814 124 L CB 1.100 43.324 42.059 0.275 0.000 1.304 124 L HN 0.571 nan 8.230 nan 0.000 0.441 125 H N 0.030 118.970 119.070 -0.216 0.000 2.320 125 H HA 0.145 4.699 4.556 -0.004 0.000 0.309 125 H C 1.431 176.639 175.328 -0.201 0.000 1.057 125 H CA 1.305 56.973 56.048 -0.634 0.000 1.374 125 H CB 0.428 29.523 29.762 -1.113 0.000 1.421 125 H HN 0.723 nan 8.280 nan 0.000 0.532 126 R N -0.768 119.808 120.500 0.127 0.000 3.590 126 R HA -0.182 4.155 4.340 -0.004 0.000 0.463 126 R C -0.826 175.540 176.300 0.110 0.000 0.657 126 R CA 1.395 57.547 56.100 0.086 0.000 1.512 126 R CB -1.621 28.725 30.300 0.077 0.000 2.154 126 R HN 0.536 nan 8.270 nan 0.000 0.409 127 D N 0.500 121.073 120.400 0.289 0.000 2.940 127 D HA 0.289 4.926 4.640 -0.004 0.000 0.366 127 D C -0.188 176.073 176.300 -0.065 0.000 1.446 127 D CA -0.193 53.902 54.000 0.158 0.000 0.780 127 D CB 0.223 41.116 40.800 0.155 0.000 1.206 127 D HN 0.169 nan 8.370 nan 0.000 0.454 128 L N 1.558 122.589 121.223 -0.319 0.000 2.485 128 L HA 0.238 4.575 4.340 -0.004 0.000 0.275 128 L C 0.595 177.246 176.870 -0.365 0.000 1.207 128 L CA 0.511 55.046 54.840 -0.509 0.000 0.855 128 L CB 0.454 42.267 42.059 -0.411 0.000 1.114 128 L HN 0.172 nan 8.230 nan 0.000 0.485 129 K N 1.722 121.845 120.400 -0.463 0.000 2.610 129 K HA 0.332 4.649 4.320 -0.004 0.000 0.278 129 K C -2.854 173.474 176.600 -0.453 0.000 0.964 129 K CA -1.442 54.453 56.287 -0.654 0.000 0.859 129 K CB 1.476 33.775 32.500 -0.335 0.000 1.434 129 K HN -0.044 nan 8.250 nan 0.000 0.410 130 P HA -0.198 nan 4.420 nan 0.000 0.217 130 P C 0.696 177.908 177.300 -0.146 0.000 1.148 130 P CA 1.447 64.427 63.100 -0.201 0.000 0.828 130 P CB 0.170 31.823 31.700 -0.078 0.000 0.783 131 Q N -0.694 119.021 119.800 -0.141 0.000 2.364 131 Q HA -0.081 4.256 4.340 -0.004 0.000 0.207 131 Q C 1.295 177.220 176.000 -0.126 0.000 0.970 131 Q CA 1.117 56.853 55.803 -0.112 0.000 0.888 131 Q CB -0.892 27.786 28.738 -0.100 0.000 0.951 131 Q HN 0.578 nan 8.270 nan 0.000 0.469 132 N N -0.740 117.869 118.700 -0.152 0.000 2.234 132 N HA 0.107 4.844 4.740 -0.004 0.000 0.227 132 N C -0.677 174.744 175.510 -0.148 0.000 1.151 132 N CA -0.113 52.856 53.050 -0.136 0.000 0.865 132 N CB 0.495 38.933 38.487 -0.082 0.000 1.066 132 N HN 0.109 nan 8.380 nan 0.000 0.515 133 L N 1.851 122.973 121.223 -0.168 0.000 2.280 133 L HA 0.513 4.850 4.340 -0.004 0.000 0.287 133 L C -0.602 176.154 176.870 -0.191 0.000 1.023 133 L CA -0.642 54.093 54.840 -0.176 0.000 0.819 133 L CB 1.609 43.554 42.059 -0.190 0.000 1.212 133 L HN 0.043 nan 8.230 nan 0.000 0.420 134 L N 5.244 126.349 121.223 -0.197 0.000 2.346 134 L HA 0.674 5.011 4.340 -0.004 0.000 0.274 134 L C -0.285 176.438 176.870 -0.244 0.000 1.007 134 L CA -0.776 53.940 54.840 -0.208 0.000 0.818 134 L CB 2.304 44.245 42.059 -0.197 0.000 1.284 134 L HN 0.560 nan 8.230 nan 0.000 0.424 135 I N -0.424 119.996 120.570 -0.249 0.000 2.785 135 I HA 0.650 4.818 4.170 -0.004 0.000 0.302 135 I C -0.961 175.058 176.117 -0.163 0.000 1.069 135 I CA -0.657 60.477 61.300 -0.276 0.000 1.045 135 I CB 2.161 39.914 38.000 -0.412 0.000 1.236 135 I HN 0.619 nan 8.210 nan 0.000 0.429 136 N N 1.076 119.709 118.700 -0.111 0.000 2.815 136 N HA 0.392 5.129 4.740 -0.004 0.000 0.315 136 N C 0.585 176.067 175.510 -0.048 0.000 1.320 136 N CA -0.137 52.883 53.050 -0.050 0.000 0.846 136 N CB 0.401 38.882 38.487 -0.010 0.000 1.344 136 N HN 0.728 nan 8.380 nan 0.000 0.593 137 T N -3.133 111.401 114.554 -0.033 0.000 2.995 137 T HA -0.014 4.333 4.350 -0.004 0.000 0.269 137 T C 0.569 175.266 174.700 -0.004 0.000 1.091 137 T CA 0.790 62.873 62.100 -0.027 0.000 1.128 137 T CB -0.315 68.532 68.868 -0.035 0.000 0.891 137 T HN 0.567 nan 8.240 nan 0.000 0.492 138 E N 1.346 121.546 120.200 0.001 0.000 2.489 138 E HA 0.242 4.589 4.350 -0.004 0.000 0.193 138 E C 1.596 178.209 176.600 0.023 0.000 1.057 138 E CA 0.461 56.867 56.400 0.010 0.000 0.866 138 E CB -0.231 29.473 29.700 0.008 0.000 0.916 138 E HN 0.713 nan 8.360 nan 0.000 0.500 139 G N 1.228 110.051 108.800 0.038 0.000 2.157 139 G HA2 -0.278 3.679 3.960 -0.004 0.000 0.248 139 G HA3 -0.278 3.679 3.960 -0.004 0.000 0.248 139 G C 0.448 175.447 174.900 0.166 0.000 0.979 139 G CA 0.145 45.300 45.100 0.092 0.000 0.650 139 G HN 0.560 nan 8.290 nan 0.000 0.529 140 A N -0.555 122.314 122.820 0.082 0.000 2.286 140 A HA 0.882 5.199 4.320 -0.004 0.000 0.286 140 A C 0.006 177.562 177.584 -0.047 0.000 1.097 140 A CA 0.153 52.217 52.037 0.046 0.000 0.821 140 A CB 1.097 20.096 19.000 -0.001 0.000 1.076 140 A HN 1.516 nan 8.150 nan 0.000 0.490 141 I N -0.227 120.276 120.570 -0.112 0.000 2.769 141 I HA 0.576 4.743 4.170 -0.004 0.000 0.298 141 I C -1.101 174.925 176.117 -0.151 0.000 1.128 141 I CA -0.552 60.575 61.300 -0.289 0.000 1.031 141 I CB 1.925 39.559 38.000 -0.611 0.000 1.235 141 I HN 0.698 nan 8.210 nan 0.000 0.423 142 K N 6.607 126.921 120.400 -0.144 0.000 2.502 142 K HA 0.517 4.834 4.320 -0.004 0.000 0.257 142 K C -1.730 174.843 176.600 -0.044 0.000 0.938 142 K CA -0.823 55.427 56.287 -0.062 0.000 0.819 142 K CB 2.567 35.041 32.500 -0.044 0.000 1.333 142 K HN 0.398 nan 8.250 nan 0.000 0.434 143 L N 2.098 123.347 121.223 0.044 0.000 2.276 143 L HA 0.416 4.753 4.340 -0.004 0.000 0.286 143 L C 0.018 176.978 176.870 0.151 0.000 1.061 143 L CA -0.133 54.775 54.840 0.113 0.000 0.807 143 L CB 1.379 43.632 42.059 0.324 0.000 1.177 143 L HN 0.723 nan 8.230 nan 0.000 0.429 144 A N 1.764 124.621 122.820 0.062 0.000 2.306 144 A HA 0.601 4.918 4.320 -0.004 0.000 0.330 144 A C 0.044 177.647 177.584 0.031 0.000 1.146 144 A CA -0.411 51.603 52.037 -0.038 0.000 0.827 144 A CB 0.527 19.425 19.000 -0.169 0.000 1.178 144 A HN 0.838 nan 8.150 nan 0.000 0.490 145 D N -1.095 119.202 120.400 -0.171 0.000 2.981 145 D HA -0.165 4.472 4.640 -0.004 0.000 0.223 145 D C -0.428 175.780 176.300 -0.154 0.000 1.151 145 D CA 1.156 55.078 54.000 -0.129 0.000 0.827 145 D CB -1.957 38.796 40.800 -0.079 0.000 1.101 145 D HN 0.479 nan 8.370 nan 0.000 0.426 146 F N 0.579 120.472 119.950 -0.096 0.000 2.578 146 F HA 0.323 4.847 4.527 -0.005 0.000 0.376 146 F C 1.975 177.709 175.800 -0.110 0.000 1.085 146 F CA 2.099 60.015 58.000 -0.139 0.000 1.260 146 F CB 0.711 39.755 39.000 0.074 0.000 1.095 146 F HN 0.209 nan 8.300 nan 0.000 0.573 147 G N 4.084 112.882 108.800 -0.002 0.000 2.234 147 G HA2 -0.322 3.635 3.960 -0.004 0.000 0.260 147 G HA3 -0.322 3.635 3.960 -0.004 0.000 0.260 147 G C 1.071 175.919 174.900 -0.087 0.000 0.987 147 G CA 0.362 45.489 45.100 0.046 0.000 0.625 147 G HN 0.628 nan 8.290 nan 0.000 0.532 148 L N 0.280 121.447 121.223 -0.094 0.000 2.191 148 L HA 0.012 4.350 4.340 -0.004 0.000 0.212 148 L C 3.219 180.005 176.870 -0.140 0.000 1.103 148 L CA 1.743 56.520 54.840 -0.105 0.000 0.769 148 L CB -0.701 41.461 42.059 0.172 0.000 0.908 148 L HN 0.495 nan 8.230 nan 0.000 0.438 149 A N 0.485 123.276 122.820 -0.048 0.000 1.929 149 A HA -0.201 4.116 4.320 -0.004 0.000 0.216 149 A C 2.409 179.981 177.584 -0.019 0.000 1.176 149 A CA 1.296 53.361 52.037 0.047 0.000 0.628 149 A CB -0.431 18.607 19.000 0.063 0.000 0.816 149 A HN 0.376 nan 8.150 nan 0.000 0.444 150 R N -0.537 119.921 120.500 -0.071 0.000 2.276 150 R HA 0.150 4.487 4.340 -0.004 0.000 0.203 150 R C 1.740 177.921 176.300 -0.198 0.000 1.017 150 R CA 1.100 57.152 56.100 -0.080 0.000 1.010 150 R CB -0.218 30.057 30.300 -0.042 0.000 0.900 150 R HN 0.404 nan 8.270 nan 0.000 0.469 151 A N -0.273 122.308 122.820 -0.399 0.000 1.924 151 A HA 0.148 4.465 4.320 -0.004 0.000 0.211 151 A C 1.160 178.312 177.584 -0.719 0.000 1.198 151 A CA 0.400 52.001 52.037 -0.728 0.000 0.657 151 A CB 0.028 18.277 19.000 -1.251 0.000 0.852 151 A HN 0.387 nan 8.150 nan 0.000 0.454 152 F N -0.856 118.980 119.950 -0.191 0.000 2.746 152 F HA 0.468 4.992 4.527 -0.005 0.000 0.320 152 F C 1.270 177.052 175.800 -0.030 0.000 1.097 152 F CA 0.137 58.001 58.000 -0.226 0.000 1.195 152 F CB 0.427 39.043 39.000 -0.639 0.000 1.056 152 F HN 0.431 nan 8.300 nan 0.000 0.562 153 G N 1.093 109.977 108.800 0.139 0.000 2.829 153 G HA2 -0.109 3.849 3.960 -0.004 0.000 0.628 153 G HA3 -0.109 3.849 3.960 -0.004 0.000 0.628 153 G C -1.160 173.897 174.900 0.262 0.000 1.412 153 G CA -0.844 44.358 45.100 0.169 0.000 0.864 153 G HN 0.046 nan 8.290 nan 0.000 0.544 154 V N 3.631 123.649 119.914 0.174 0.000 2.304 154 V HA 0.527 4.644 4.120 -0.004 0.000 0.278 154 V C -0.955 175.190 176.094 0.087 0.000 1.018 154 V CA -0.529 61.850 62.300 0.133 0.000 0.814 154 V CB 1.140 33.017 31.823 0.089 0.000 1.021 154 V HN 0.900 nan 8.190 nan 0.000 0.440 155 P HA 0.347 nan 4.420 nan 0.000 0.276 155 P C 0.952 178.261 177.300 0.016 0.000 1.261 155 P CA -0.312 62.817 63.100 0.048 0.000 0.800 155 P CB 1.792 33.522 31.700 0.049 0.000 1.066 156 V N -0.238 119.685 119.914 0.015 0.000 2.379 156 V HA -0.062 4.055 4.120 -0.004 0.000 0.245 156 V C 1.256 177.344 176.094 -0.010 0.000 1.044 156 V CA 1.544 63.846 62.300 0.003 0.000 1.036 156 V CB -0.588 31.241 31.823 0.010 0.000 0.664 156 V HN 0.528 nan 8.190 nan 0.000 0.453 157 R N 0.349 120.847 120.500 -0.003 0.000 2.711 157 R HA 0.467 4.804 4.340 -0.004 0.000 0.284 157 R C 0.106 176.378 176.300 -0.047 0.000 0.968 157 R CA -0.153 55.936 56.100 -0.019 0.000 0.924 157 R CB 1.087 31.402 30.300 0.024 0.000 1.162 157 R HN 0.402 nan 8.270 nan 0.000 0.465 158 T N -1.370 113.133 114.554 -0.086 0.000 2.726 158 T HA 0.004 4.351 4.350 -0.004 0.000 0.294 158 T C 1.520 176.143 174.700 -0.129 0.000 1.013 158 T CA -0.199 61.852 62.100 -0.082 0.000 0.996 158 T CB 0.143 68.959 68.868 -0.087 0.000 1.016 158 T HN 0.642 nan 8.240 nan 0.000 0.529 159 Y N -0.143 120.033 120.300 -0.205 0.000 2.384 159 Y HA -0.005 4.543 4.550 -0.004 0.000 0.289 159 Y C 1.946 177.610 175.900 -0.394 0.000 1.152 159 Y CA 1.189 59.140 58.100 -0.249 0.000 1.258 159 Y CB -1.876 36.489 38.460 -0.158 0.000 0.979 159 Y HN 0.685 nan 8.280 nan 0.000 0.549 160 T N -3.311 110.654 114.554 -0.981 0.000 3.107 160 T HA 0.141 4.488 4.350 -0.004 0.000 0.249 160 T C 0.039 174.494 174.700 -0.408 0.000 1.096 160 T CA 0.472 62.104 62.100 -0.779 0.000 1.012 160 T CB -0.831 67.597 68.868 -0.733 0.000 0.977 160 T HN 0.721 nan 8.240 nan 0.000 0.527 161 H N -0.035 118.926 119.070 -0.183 0.000 3.631 161 H HA -0.183 4.370 4.556 -0.005 0.000 0.202 161 H C 0.438 175.703 175.328 -0.106 0.000 1.029 161 H CA 0.938 56.921 56.048 -0.109 0.000 1.208 161 H CB -1.987 27.723 29.762 -0.085 0.000 1.124 161 H HN 0.726 nan 8.280 nan 0.000 0.329 162 E N 2.028 122.185 120.200 -0.072 0.000 2.534 162 E HA 0.139 4.487 4.350 -0.004 0.000 0.264 162 E C -0.193 176.368 176.600 -0.066 0.000 0.981 162 E CA 0.244 56.597 56.400 -0.078 0.000 0.948 162 E CB 0.605 30.234 29.700 -0.118 0.000 0.934 162 E HN 0.224 nan 8.360 nan 0.000 0.459 163 V N 5.681 125.558 119.914 -0.063 0.000 2.455 163 V HA 0.033 4.151 4.120 -0.004 0.000 0.273 163 V C 0.053 176.090 176.094 -0.095 0.000 1.045 163 V CA -0.520 61.742 62.300 -0.062 0.000 0.976 163 V CB 1.202 32.995 31.823 -0.051 0.000 0.993 163 V HN 0.526 nan 8.190 nan 0.000 0.475 164 V N 4.811 124.676 119.914 -0.082 0.000 2.529 164 V HA 0.052 4.170 4.120 -0.004 0.000 0.292 164 V C 0.940 176.970 176.094 -0.107 0.000 1.028 164 V CA 0.242 62.485 62.300 -0.095 0.000 1.074 164 V CB 1.155 32.935 31.823 -0.071 0.000 0.958 164 V HN 0.992 nan 8.190 nan 0.000 0.481 165 T N 5.397 119.854 114.554 -0.162 0.000 2.930 165 T HA 0.264 4.612 4.350 -0.004 0.000 0.306 165 T C 0.826 175.473 174.700 -0.088 0.000 1.045 165 T CA -0.079 61.865 62.100 -0.259 0.000 1.134 165 T CB 0.149 68.749 68.868 -0.448 0.000 0.961 165 T HN 0.539 nan 8.240 nan 0.000 0.545 166 L N 3.643 124.854 121.223 -0.020 0.000 2.640 166 L HA 0.202 4.540 4.340 -0.004 0.000 0.230 166 L C 1.560 178.549 176.870 0.198 0.000 1.123 166 L CA -0.359 54.539 54.840 0.097 0.000 0.900 166 L CB -0.059 42.056 42.059 0.092 0.000 1.146 166 L HN 0.671 nan 8.230 nan 0.000 0.484 167 W N 0.002 121.214 121.300 -0.147 0.000 2.350 167 W HA -0.167 4.490 4.660 -0.005 0.000 0.289 167 W C 1.600 177.864 176.519 -0.424 0.000 1.215 167 W CA 0.627 57.745 57.345 -0.378 0.000 1.236 167 W CB -0.909 28.115 29.460 -0.727 0.000 1.130 167 W HN 0.216 nan 8.180 nan 0.000 0.541 168 Y N -0.863 119.666 120.300 0.381 0.000 2.507 168 Y HA 0.263 4.810 4.550 -0.005 0.000 0.254 168 Y C 1.206 177.322 175.900 0.359 0.000 1.171 168 Y CA -0.706 57.602 58.100 0.345 0.000 1.238 168 Y CB -0.520 38.062 38.460 0.203 0.000 1.148 168 Y HN -0.307 nan 8.280 nan 0.000 0.525 169 R N 1.829 122.517 120.500 0.313 0.000 2.340 169 R HA 0.552 4.890 4.340 -0.004 0.000 0.300 169 R C 0.152 176.406 176.300 -0.078 0.000 1.069 169 R CA -0.251 55.923 56.100 0.123 0.000 0.984 169 R CB 0.453 30.774 30.300 0.035 0.000 1.003 169 R HN 0.223 nan 8.270 nan 0.000 0.459 170 A N 6.423 129.071 122.820 -0.287 0.000 2.483 170 A HA 0.193 4.511 4.320 -0.004 0.000 0.238 170 A C -1.568 175.652 177.584 -0.607 0.000 1.070 170 A CA -1.247 50.288 52.037 -0.837 0.000 0.770 170 A CB 0.165 18.916 19.000 -0.415 0.000 1.008 170 A HN 0.758 nan 8.150 nan 0.000 0.497 171 P HA -0.205 nan 4.420 nan 0.000 0.218 171 P C 1.080 178.480 177.300 0.167 0.000 1.149 171 P CA 1.544 64.537 63.100 -0.178 0.000 0.817 171 P CB 0.044 31.756 31.700 0.020 0.000 0.785 172 E N 0.745 121.085 120.200 0.234 0.000 2.153 172 E HA -0.148 4.200 4.350 -0.004 0.000 0.194 172 E C 2.105 178.818 176.600 0.188 0.000 0.988 172 E CA 1.014 57.640 56.400 0.378 0.000 0.811 172 E CB -1.199 28.761 29.700 0.433 0.000 0.746 172 E HN 0.308 nan 8.360 nan 0.000 0.466 173 I N 0.966 121.554 120.570 0.031 0.000 2.202 173 I HA -0.233 3.934 4.170 -0.004 0.000 0.242 173 I C 2.724 178.854 176.117 0.021 0.000 1.091 173 I CA 0.854 62.144 61.300 -0.018 0.000 1.368 173 I CB -0.326 37.545 38.000 -0.215 0.000 1.058 173 I HN 0.014 nan 8.210 nan 0.000 0.410 174 L N 0.369 121.586 121.223 -0.010 0.000 2.127 174 L HA -0.196 4.142 4.340 -0.004 0.000 0.211 174 L C 2.220 179.123 176.870 0.055 0.000 1.089 174 L CA 1.244 56.079 54.840 -0.008 0.000 0.757 174 L CB -0.413 41.605 42.059 -0.067 0.000 0.899 174 L HN 0.283 nan 8.230 nan 0.000 0.434 175 L N -0.518 120.776 121.223 0.117 0.000 2.599 175 L HA 0.198 4.535 4.340 -0.004 0.000 0.230 175 L C 1.052 178.000 176.870 0.128 0.000 1.141 175 L CA 0.115 55.053 54.840 0.163 0.000 0.877 175 L CB -0.791 41.382 42.059 0.190 0.000 1.009 175 L HN 0.422 nan 8.230 nan 0.000 0.447 179 Y N 2.074 122.261 120.300 -0.188 0.000 2.631 179 Y HA 0.263 4.810 4.550 -0.004 0.000 0.361 179 Y C 0.063 175.850 175.900 -0.189 0.000 0.941 179 Y CA -1.331 56.621 58.100 -0.247 0.000 1.327 179 Y CB -0.140 38.258 38.460 -0.103 0.000 1.299 179 Y HN -0.021 nan 8.280 nan 0.000 0.578 180 Y N -0.970 119.393 120.300 0.104 0.000 2.330 180 Y HA 0.562 5.109 4.550 -0.004 0.000 0.341 180 Y C 0.712 176.659 175.900 0.078 0.000 1.278 180 Y CA -1.468 56.690 58.100 0.098 0.000 1.453 180 Y CB 0.238 38.740 38.460 0.070 0.000 1.342 180 Y HN 0.161 nan 8.280 nan 0.000 0.590 181 S N -1.126 114.748 115.700 0.289 0.000 2.776 181 S HA 0.285 4.752 4.470 -0.004 0.000 0.306 181 S C 1.048 175.706 174.600 0.096 0.000 1.114 181 S CA -0.209 58.079 58.200 0.148 0.000 0.973 181 S CB 0.710 63.965 63.200 0.092 0.000 1.250 181 S HN 0.933 nan 8.310 nan 0.000 0.549 182 T N -1.861 112.649 114.554 -0.073 0.000 2.946 182 T HA -0.070 4.277 4.350 -0.004 0.000 0.271 182 T C 1.859 176.470 174.700 -0.149 0.000 1.104 182 T CA 1.199 63.081 62.100 -0.364 0.000 1.114 182 T CB -1.080 67.251 68.868 -0.894 0.000 0.867 182 T HN 0.944 nan 8.240 nan 0.000 0.513 183 A N 1.747 124.568 122.820 0.002 0.000 2.070 183 A HA 0.081 4.398 4.320 -0.004 0.000 0.220 183 A C 2.672 180.350 177.584 0.156 0.000 1.159 183 A CA 1.534 53.629 52.037 0.097 0.000 0.656 183 A CB -1.051 18.007 19.000 0.097 0.000 0.800 183 A HN 0.839 nan 8.150 nan 0.000 0.453 184 V N -2.092 117.898 119.914 0.127 0.000 2.490 184 V HA -0.201 3.916 4.120 -0.004 0.000 0.250 184 V C 1.645 177.859 176.094 0.200 0.000 1.061 184 V CA 2.371 64.743 62.300 0.121 0.000 1.064 184 V CB -0.749 31.065 31.823 -0.015 0.000 0.670 184 V HN 0.403 nan 8.190 nan 0.000 0.461 185 D N 0.498 121.027 120.400 0.215 0.000 2.183 185 D HA -0.012 4.626 4.640 -0.004 0.000 0.203 185 D C 2.238 178.681 176.300 0.239 0.000 0.969 185 D CA 1.240 55.382 54.000 0.237 0.000 0.842 185 D CB -0.045 40.974 40.800 0.366 0.000 0.957 185 D HN 0.412 nan 8.370 nan 0.000 0.484 186 I N 0.600 121.331 120.570 0.269 0.000 2.226 186 I HA -0.220 3.947 4.170 -0.004 0.000 0.245 186 I C 2.394 178.636 176.117 0.208 0.000 1.100 186 I CA 0.754 62.182 61.300 0.214 0.000 1.374 186 I CB -1.013 37.108 38.000 0.202 0.000 1.057 186 I HN 0.277 nan 8.210 nan 0.000 0.413 187 W N 2.163 123.517 121.300 0.090 0.000 2.317 187 W HA -0.261 4.397 4.660 -0.003 0.000 0.318 187 W C 2.568 179.167 176.519 0.134 0.000 1.227 187 W CA 2.069 59.471 57.345 0.094 0.000 1.269 187 W CB -0.377 29.132 29.460 0.082 0.000 1.155 187 W HN 0.098 nan 8.180 nan 0.000 0.484 188 S N 1.162 117.094 115.700 0.387 0.000 2.368 188 S HA -0.229 4.238 4.470 -0.004 0.000 0.225 188 S C 1.688 176.374 174.600 0.143 0.000 1.030 188 S CA 1.548 59.938 58.200 0.315 0.000 0.999 188 S CB -0.890 62.443 63.200 0.222 0.000 0.844 188 S HN 0.221 nan 8.310 nan 0.000 0.459 189 L N 2.152 123.427 121.223 0.086 0.000 2.093 189 L HA 0.060 4.398 4.340 -0.004 0.000 0.208 189 L C 2.289 179.200 176.870 0.068 0.000 1.085 189 L CA 1.800 56.670 54.840 0.050 0.000 0.755 189 L CB -1.461 40.626 42.059 0.045 0.000 0.904 189 L HN 0.318 nan 8.230 nan 0.000 0.435 190 G N -1.308 107.499 108.800 0.012 0.000 2.440 190 G HA2 -0.298 3.660 3.960 -0.004 0.000 0.218 190 G HA3 -0.298 3.660 3.960 -0.004 0.000 0.218 190 G C 1.638 176.482 174.900 -0.092 0.000 1.154 190 G CA 1.099 46.173 45.100 -0.043 0.000 0.767 190 G HN 0.524 nan 8.290 nan 0.000 0.552 191 C N 0.249 119.478 119.300 -0.118 0.000 2.429 191 C HA 0.068 4.525 4.460 -0.004 0.000 0.277 191 C C 2.838 177.896 174.990 0.114 0.000 1.262 191 C CA 0.469 59.460 59.018 -0.044 0.000 1.733 191 C CB -0.927 26.910 27.740 0.161 0.000 2.010 191 C HN 0.479 nan 8.230 nan 0.000 0.483 192 I N -0.100 120.575 120.570 0.176 0.000 2.353 192 I HA -0.179 3.989 4.170 -0.004 0.000 0.248 192 I C 2.347 178.572 176.117 0.180 0.000 1.119 192 I CA 1.450 62.842 61.300 0.153 0.000 1.417 192 I CB -0.530 37.475 38.000 0.009 0.000 1.078 192 I HN 0.375 nan 8.210 nan 0.000 0.421 193 F N 1.907 121.846 119.950 -0.017 0.000 2.069 193 F HA -0.312 4.212 4.527 -0.005 0.000 0.298 193 F C 2.617 178.378 175.800 -0.065 0.000 1.113 193 F CA 1.344 59.327 58.000 -0.028 0.000 1.214 193 F CB 0.007 38.959 39.000 -0.079 0.000 0.978 193 F HN 0.044 nan 8.300 nan 0.000 0.474 194 A N 0.079 122.763 122.820 -0.227 0.000 1.908 194 A HA -0.297 4.020 4.320 -0.004 0.000 0.218 194 A C 2.077 179.547 177.584 -0.190 0.000 1.181 194 A CA 1.992 53.813 52.037 -0.361 0.000 0.627 194 A CB -1.058 17.723 19.000 -0.364 0.000 0.818 194 A HN 0.640 nan 8.150 nan 0.000 0.445 195 E N -0.707 119.452 120.200 -0.068 0.000 2.110 195 E HA -0.174 4.174 4.350 -0.004 0.000 0.193 195 E C 2.067 178.686 176.600 0.033 0.000 0.988 195 E CA 1.253 57.652 56.400 -0.001 0.000 0.804 195 E CB -0.195 29.571 29.700 0.110 0.000 0.745 195 E HN 0.661 nan 8.360 nan 0.000 0.458 196 M N -0.037 119.615 119.600 0.086 0.000 2.117 196 M HA -0.166 4.311 4.480 -0.004 0.000 0.262 196 M C 2.306 178.644 176.300 0.063 0.000 1.065 196 M CA 1.066 56.439 55.300 0.122 0.000 1.114 196 M CB -0.069 32.670 32.600 0.231 0.000 1.361 196 M HN 0.106 nan 8.290 nan 0.000 0.408 197 V N 0.191 120.107 119.914 0.003 0.000 2.307 197 V HA -0.213 3.905 4.120 -0.004 0.000 0.245 197 V C 2.542 178.597 176.094 -0.065 0.000 1.045 197 V CA 2.357 64.626 62.300 -0.051 0.000 1.024 197 V CB -0.946 30.761 31.823 -0.194 0.000 0.651 197 V HN 0.628 nan 8.190 nan 0.000 0.449 198 T N -2.996 111.504 114.554 -0.091 0.000 3.057 198 T HA 0.037 4.384 4.350 -0.004 0.000 0.254 198 T C 1.049 175.712 174.700 -0.061 0.000 1.094 198 T CA 0.244 62.291 62.100 -0.087 0.000 1.088 198 T CB -0.104 68.692 68.868 -0.120 0.000 0.934 198 T HN 0.509 nan 8.240 nan 0.000 0.497 199 R N -0.238 120.238 120.500 -0.040 0.000 3.776 199 R HA -0.126 4.211 4.340 -0.004 0.000 0.312 199 R C -0.026 176.256 176.300 -0.030 0.000 1.181 199 R CA 0.645 56.732 56.100 -0.023 0.000 0.836 199 R CB -2.084 28.201 30.300 -0.026 0.000 1.324 199 R HN 0.522 nan 8.270 nan 0.000 0.501 200 R N 0.071 120.540 120.500 -0.053 0.000 2.584 200 R HA 0.591 4.929 4.340 -0.004 0.000 0.276 200 R C -0.837 175.396 176.300 -0.112 0.000 1.046 200 R CA 0.066 56.118 56.100 -0.079 0.000 0.906 200 R CB 1.595 31.830 30.300 -0.109 0.000 1.215 200 R HN 0.202 nan 8.270 nan 0.000 0.449 201 A N 3.300 126.037 122.820 -0.138 0.000 2.531 201 A HA 0.026 4.343 4.320 -0.004 0.000 0.236 201 A C 0.818 178.191 177.584 -0.352 0.000 1.062 201 A CA -0.137 51.772 52.037 -0.214 0.000 0.760 201 A CB 0.254 18.996 19.000 -0.430 0.000 0.995 201 A HN 0.774 nan 8.150 nan 0.000 0.501 202 L N 1.939 122.919 121.223 -0.404 0.000 2.044 202 L HA 0.188 4.526 4.340 -0.004 0.000 0.205 202 L C 0.489 176.890 176.870 -0.780 0.000 1.075 202 L CA 1.780 56.214 54.840 -0.677 0.000 0.747 202 L CB -0.277 41.243 42.059 -0.899 0.000 0.903 202 L HN 0.633 nan 8.230 nan 0.000 0.435 203 F N 0.948 120.719 119.950 -0.299 0.000 2.622 203 F HA 0.364 4.889 4.527 -0.003 0.000 0.338 203 F C -2.033 173.427 175.800 -0.567 0.000 1.334 203 F CA -1.712 56.102 58.000 -0.310 0.000 1.179 203 F CB 0.577 39.503 39.000 -0.123 0.000 1.471 203 F HN -0.004 nan 8.300 nan 0.000 0.576 204 P HA 0.085 nan 4.420 nan 0.000 0.230 204 P C 0.609 177.514 177.300 -0.657 0.000 1.791 204 P CA 0.296 62.430 63.100 -1.610 0.000 1.020 204 P CB 0.090 30.894 31.700 -1.494 0.000 1.977 205 G N 2.025 110.688 108.800 -0.227 0.000 2.491 205 G HA2 0.168 4.126 3.960 -0.004 0.000 0.242 205 G HA3 0.168 4.126 3.960 -0.004 0.000 0.242 205 G C 0.447 175.474 174.900 0.212 0.000 1.266 205 G CA -0.382 44.730 45.100 0.021 0.000 0.844 205 G HN 0.317 nan 8.290 nan 0.000 0.571 206 D N -1.409 119.057 120.400 0.109 0.000 2.479 206 D HA 0.146 4.783 4.640 -0.004 0.000 0.218 206 D C 0.640 176.968 176.300 0.046 0.000 1.177 206 D CA 0.194 54.267 54.000 0.121 0.000 0.830 206 D CB 0.177 41.039 40.800 0.104 0.000 1.014 206 D HN 0.467 nan 8.370 nan 0.000 0.503 207 S N -1.627 114.077 115.700 0.008 0.000 2.611 207 S HA 0.297 4.765 4.470 -0.004 0.000 0.268 207 S C 0.492 175.049 174.600 -0.072 0.000 1.156 207 S CA -0.814 57.367 58.200 -0.032 0.000 0.817 207 S CB 1.635 64.803 63.200 -0.053 0.000 1.122 207 S HN -0.135 nan 8.310 nan 0.000 0.466 208 E N -0.191 119.956 120.200 -0.089 0.000 2.110 208 E HA -0.115 4.232 4.350 -0.004 0.000 0.193 208 E C 1.499 177.955 176.600 -0.240 0.000 0.988 208 E CA 1.326 57.651 56.400 -0.124 0.000 0.804 208 E CB -0.239 29.405 29.700 -0.092 0.000 0.745 208 E HN 0.547 nan 8.360 nan 0.000 0.458 209 I N 1.477 121.867 120.570 -0.301 0.000 2.353 209 I HA -0.202 3.965 4.170 -0.004 0.000 0.248 209 I C 1.875 177.633 176.117 -0.599 0.000 1.119 209 I CA 1.408 62.359 61.300 -0.581 0.000 1.417 209 I CB -0.103 37.555 38.000 -0.570 0.000 1.078 209 I HN -0.029 nan 8.210 nan 0.000 0.421 210 D N -0.705 119.511 120.400 -0.306 0.000 2.144 210 D HA -0.269 4.369 4.640 -0.004 0.000 0.199 210 D C 2.148 178.339 176.300 -0.182 0.000 0.984 210 D CA 1.161 55.054 54.000 -0.178 0.000 0.834 210 D CB -0.012 40.736 40.800 -0.086 0.000 0.955 210 D HN 0.291 nan 8.370 nan 0.000 0.465 211 Q N 0.004 119.695 119.800 -0.181 0.000 2.050 211 Q HA -0.071 4.266 4.340 -0.004 0.000 0.202 211 Q C 2.204 178.027 176.000 -0.295 0.000 0.980 211 Q CA 1.362 57.067 55.803 -0.163 0.000 0.840 211 Q CB -0.454 28.232 28.738 -0.086 0.000 0.898 211 Q HN 0.406 nan 8.270 nan 0.000 0.424 212 L N -0.757 120.218 121.223 -0.414 0.000 2.012 212 L HA -0.167 4.171 4.340 -0.004 0.000 0.210 212 L C 2.284 178.699 176.870 -0.759 0.000 1.073 212 L CA 1.395 55.833 54.840 -0.669 0.000 0.748 212 L CB -0.456 41.120 42.059 -0.805 0.000 0.891 212 L HN 0.328 nan 8.230 nan 0.000 0.431 213 F N -0.557 118.982 119.950 -0.685 0.000 2.325 213 F HA -0.142 4.382 4.527 -0.005 0.000 0.299 213 F C 2.696 178.164 175.800 -0.554 0.000 1.090 213 F CA 0.176 57.834 58.000 -0.570 0.000 1.392 213 F CB -0.082 38.756 39.000 -0.269 0.000 1.053 213 F HN 0.018 nan 8.300 nan 0.000 0.521 214 R N 0.597 120.953 120.500 -0.240 0.000 2.075 214 R HA -0.127 4.210 4.340 -0.004 0.000 0.232 214 R C 2.099 178.219 176.300 -0.300 0.000 1.126 214 R CA 1.244 57.212 56.100 -0.220 0.000 0.963 214 R CB -0.348 29.893 30.300 -0.099 0.000 0.858 214 R HN 0.307 nan 8.270 nan 0.000 0.435 215 I N 0.105 120.359 120.570 -0.527 0.000 2.127 215 I HA -0.310 3.857 4.170 -0.004 0.000 0.241 215 I C 2.051 178.185 176.117 0.029 0.000 1.075 215 I CA 1.636 62.557 61.300 -0.632 0.000 1.334 215 I CB -0.420 37.327 38.000 -0.422 0.000 1.040 215 I HN 0.147 nan 8.210 nan 0.000 0.405 216 F N 0.702 120.625 119.950 -0.045 0.000 2.120 216 F HA -0.253 4.271 4.527 -0.005 0.000 0.300 216 F C 2.850 178.614 175.800 -0.060 0.000 1.095 216 F CA 0.786 58.836 58.000 0.083 0.000 1.249 216 F CB -0.409 38.701 39.000 0.184 0.000 0.995 216 F HN 0.019 nan 8.300 nan 0.000 0.480 217 R N -0.292 120.066 120.500 -0.236 0.000 2.115 217 R HA -0.093 4.244 4.340 -0.004 0.000 0.230 217 R C 2.050 178.269 176.300 -0.135 0.000 1.111 217 R CA 1.696 57.508 56.100 -0.480 0.000 0.976 217 R CB -0.511 29.329 30.300 -0.767 0.000 0.870 217 R HN 0.209 nan 8.270 nan 0.000 0.445 218 T N 0.741 115.287 114.554 -0.013 0.000 2.901 218 T HA 0.088 4.436 4.350 -0.004 0.000 0.252 218 T C 1.612 176.326 174.700 0.023 0.000 1.035 218 T CA 0.705 62.828 62.100 0.039 0.000 1.142 218 T CB 0.171 69.180 68.868 0.235 0.000 0.869 218 T HN 0.103 nan 8.240 nan 0.000 0.442 219 L N 0.429 121.725 121.223 0.122 0.000 2.640 219 L HA 0.402 4.739 4.340 -0.004 0.000 0.230 219 L C 1.025 178.060 176.870 0.275 0.000 1.123 219 L CA -0.321 54.593 54.840 0.123 0.000 0.900 219 L CB -0.209 41.899 42.059 0.081 0.000 1.146 219 L HN 0.402 nan 8.230 nan 0.000 0.484 220 G N 0.345 109.306 108.800 0.270 0.000 2.785 220 G HA2 -0.190 3.768 3.960 -0.004 0.000 0.686 220 G HA3 -0.190 3.768 3.960 -0.004 0.000 0.686 220 G C -0.233 174.783 174.900 0.194 0.000 1.155 220 G CA -0.857 44.389 45.100 0.244 0.000 0.760 220 G HN -0.063 nan 8.290 nan 0.000 0.624 221 T N 5.026 119.600 114.554 0.033 0.000 2.867 221 T HA 0.417 4.764 4.350 -0.004 0.000 0.297 221 T C -1.313 173.144 174.700 -0.406 0.000 0.989 221 T CA 0.424 62.252 62.100 -0.452 0.000 1.159 221 T CB 0.871 69.561 68.868 -0.297 0.000 0.928 221 T HN 0.621 nan 8.240 nan 0.000 0.538 222 P HA 0.327 nan 4.420 nan 0.000 0.275 222 P C -0.855 176.314 177.300 -0.218 0.000 1.228 222 P CA -0.415 62.390 63.100 -0.491 0.000 0.786 222 P CB 0.821 32.106 31.700 -0.692 0.000 0.927 223 D N -0.251 120.086 120.400 -0.106 0.000 2.781 223 D HA 0.167 4.804 4.640 -0.004 0.000 0.295 223 D C 0.756 177.015 176.300 -0.069 0.000 1.143 223 D CA -0.564 53.381 54.000 -0.091 0.000 1.076 223 D CB 0.139 40.909 40.800 -0.050 0.000 1.444 223 D HN 0.102 nan 8.370 nan 0.000 0.567 224 E N -0.460 119.688 120.200 -0.088 0.000 2.268 224 E HA -0.039 4.308 4.350 -0.004 0.000 0.195 224 E C 2.009 178.613 176.600 0.007 0.000 0.995 224 E CA 0.552 56.914 56.400 -0.063 0.000 0.836 224 E CB -0.096 29.553 29.700 -0.085 0.000 0.763 224 E HN 0.345 nan 8.360 nan 0.000 0.491 225 V N 1.226 121.150 119.914 0.017 0.000 2.270 225 V HA -0.210 3.908 4.120 -0.004 0.000 0.245 225 V C 2.609 178.750 176.094 0.078 0.000 1.043 225 V CA 1.896 64.220 62.300 0.040 0.000 1.014 225 V CB -0.731 31.113 31.823 0.034 0.000 0.645 225 V HN 0.231 nan 8.190 nan 0.000 0.447 226 V N -5.012 114.969 119.914 0.112 0.000 3.052 226 V HA 0.078 4.195 4.120 -0.004 0.000 0.254 226 V C 0.814 177.058 176.094 0.250 0.000 1.100 226 V CA 0.436 62.835 62.300 0.167 0.000 1.112 226 V CB -0.027 31.924 31.823 0.215 0.000 0.738 226 V HN 0.598 nan 8.190 nan 0.000 0.469 227 W N 2.277 123.582 121.300 0.008 0.000 2.073 227 W HA 0.584 5.241 4.660 -0.004 0.000 0.295 227 W C -3.323 173.177 176.519 -0.031 0.000 1.005 227 W CA -3.338 54.014 57.345 0.011 0.000 1.451 227 W CB 0.713 30.177 29.460 0.006 0.000 1.515 227 W HN 0.103 nan 8.180 nan 0.000 0.341 228 P HA 0.186 nan 4.420 nan 0.000 0.260 228 P C 0.915 178.229 177.300 0.023 0.000 1.172 228 P CA 2.712 65.861 63.100 0.082 0.000 0.760 228 P CB 0.654 32.409 31.700 0.092 0.000 0.773 229 G N 1.921 110.644 108.800 -0.129 0.000 2.232 229 G HA2 -0.309 3.648 3.960 -0.004 0.000 0.226 229 G HA3 -0.309 3.648 3.960 -0.004 0.000 0.226 229 G C 1.057 175.705 174.900 -0.420 0.000 0.996 229 G CA 0.114 45.099 45.100 -0.191 0.000 0.626 229 G HN 0.492 nan 8.290 nan 0.000 0.509 230 V N 2.079 121.589 119.914 -0.675 0.000 2.324 230 V HA -0.174 3.944 4.120 -0.004 0.000 0.250 230 V C 3.104 178.677 176.094 -0.868 0.000 1.060 230 V CA 4.155 65.853 62.300 -1.005 0.000 1.042 230 V CB -0.583 30.576 31.823 -1.105 0.000 0.650 230 V HN 1.160 nan 8.190 nan 0.000 0.450 231 T N -2.099 111.923 114.554 -0.886 0.000 3.072 231 T HA -0.069 4.279 4.350 -0.004 0.000 0.266 231 T C 1.435 175.794 174.700 -0.567 0.000 1.127 231 T CA 1.208 62.583 62.100 -1.209 0.000 1.107 231 T CB -0.414 67.975 68.868 -0.798 0.000 0.910 231 T HN 0.718 nan 8.240 nan 0.000 0.513 232 S N 0.233 115.716 115.700 -0.361 0.000 2.572 232 S HA 0.413 4.881 4.470 -0.004 0.000 0.228 232 S C 0.557 175.088 174.600 -0.114 0.000 0.963 232 S CA -0.844 57.250 58.200 -0.176 0.000 0.939 232 S CB -0.599 62.523 63.200 -0.131 0.000 0.804 232 S HN 0.439 nan 8.310 nan 0.000 0.480 233 M N 1.813 121.327 119.600 -0.143 0.000 2.243 233 M HA 0.245 4.722 4.480 -0.004 0.000 0.341 233 M C -1.668 174.653 176.300 0.035 0.000 1.130 233 M CA -1.804 53.465 55.300 -0.052 0.000 1.162 233 M CB 0.077 32.622 32.600 -0.092 0.000 1.497 233 M HN -0.058 nan 8.290 nan 0.000 0.456 234 P HA -0.174 nan 4.420 nan 0.000 0.216 234 P C 0.161 177.497 177.300 0.060 0.000 1.153 234 P CA 1.453 64.583 63.100 0.049 0.000 0.858 234 P CB 0.169 31.901 31.700 0.053 0.000 0.789 235 D N -3.253 117.204 120.400 0.094 0.000 2.424 235 D HA 0.045 4.683 4.640 -0.004 0.000 0.220 235 D C 0.018 176.399 176.300 0.135 0.000 1.150 235 D CA -0.285 53.776 54.000 0.101 0.000 0.831 235 D CB -0.252 40.615 40.800 0.112 0.000 0.981 235 D HN 0.229 nan 8.370 nan 0.000 0.500 236 Y N 2.241 122.529 120.300 -0.020 0.000 2.319 236 Y HA 0.180 4.728 4.550 -0.005 0.000 0.328 236 Y C -0.120 175.509 175.900 -0.451 0.000 1.133 236 Y CA -0.071 57.941 58.100 -0.148 0.000 1.265 236 Y CB 0.583 38.971 38.460 -0.119 0.000 1.218 236 Y HN -0.370 nan 8.280 nan 0.000 0.508 237 K N 7.415 126.685 120.400 -1.883 0.000 2.397 237 K HA 0.262 4.580 4.320 -0.004 0.000 0.253 237 K C -2.438 173.334 176.600 -1.379 0.000 0.932 237 K CA -1.874 53.666 56.287 -1.245 0.000 0.795 237 K CB 1.815 33.784 32.500 -0.884 0.000 1.159 237 K HN 0.398 nan 8.250 nan 0.000 0.424 238 P HA -0.172 nan 4.420 nan 0.000 0.221 238 P C 0.962 178.118 177.300 -0.239 0.000 1.145 238 P CA 1.230 64.187 63.100 -0.239 0.000 0.795 238 P CB 0.273 31.932 31.700 -0.069 0.000 0.775 239 S N -2.670 112.866 115.700 -0.273 0.000 2.603 239 S HA 0.012 4.479 4.470 -0.004 0.000 0.220 239 S C 0.597 175.190 174.600 -0.011 0.000 0.967 239 S CA -0.225 57.901 58.200 -0.125 0.000 0.920 239 S CB -1.057 62.096 63.200 -0.080 0.000 0.773 239 S HN -0.131 nan 8.310 nan 0.000 0.529 240 F N 3.880 123.757 119.950 -0.120 0.000 2.623 240 F HA 0.270 4.795 4.527 -0.004 0.000 0.386 240 F C -1.929 173.717 175.800 -0.257 0.000 1.068 240 F CA -2.533 55.436 58.000 -0.053 0.000 1.265 240 F CB -0.879 38.135 39.000 0.023 0.000 1.026 240 F HN 0.084 nan 8.300 nan 0.000 0.568 241 P HA 0.055 nan 4.420 nan 0.000 0.268 241 P C -0.912 175.965 177.300 -0.704 0.000 1.208 241 P CA -0.105 62.555 63.100 -0.733 0.000 0.777 241 P CB 0.463 31.286 31.700 -1.460 0.000 0.875 242 K N 1.846 121.886 120.400 -0.599 0.000 2.347 242 K HA 0.269 4.587 4.320 -0.004 0.000 0.262 242 K C -0.760 175.641 176.600 -0.331 0.000 1.052 242 K CA -0.285 55.797 56.287 -0.342 0.000 0.946 242 K CB 0.725 33.110 32.500 -0.192 0.000 1.220 242 K HN 0.464 nan 8.250 nan 0.000 0.450 243 W N 1.613 122.873 121.300 -0.066 0.000 2.496 243 W HA 0.457 5.115 4.660 -0.004 0.000 0.327 243 W C 0.334 176.842 176.519 -0.018 0.000 1.086 243 W CA -1.162 56.163 57.345 -0.033 0.000 1.222 243 W CB 1.421 30.876 29.460 -0.009 0.000 1.304 243 W HN 0.494 nan 8.180 nan 0.000 0.547 244 A N 3.203 126.153 122.820 0.217 0.000 2.351 244 A HA 0.398 4.715 4.320 -0.004 0.000 0.257 244 A C 0.252 177.911 177.584 0.126 0.000 1.087 244 A CA -0.465 51.651 52.037 0.130 0.000 0.798 244 A CB 0.366 19.417 19.000 0.084 0.000 1.033 244 A HN 0.689 nan 8.150 nan 0.000 0.488 245 R N 0.987 121.539 120.500 0.087 0.000 2.438 245 R HA 0.210 4.547 4.340 -0.004 0.000 0.287 245 R C -0.245 176.046 176.300 -0.014 0.000 1.077 245 R CA -0.030 56.097 56.100 0.045 0.000 1.034 245 R CB 0.335 30.663 30.300 0.046 0.000 0.993 245 R HN 0.860 nan 8.270 nan 0.000 0.459 246 Q N 1.764 121.520 119.800 -0.074 0.000 2.260 246 Q HA 0.113 4.450 4.340 -0.004 0.000 0.238 246 Q C -0.800 175.087 176.000 -0.189 0.000 0.948 246 Q CA -0.613 55.124 55.803 -0.111 0.000 0.895 246 Q CB 1.059 29.724 28.738 -0.122 0.000 1.218 246 Q HN 0.536 nan 8.270 nan 0.000 0.470 247 D N 0.772 121.095 120.400 -0.128 0.000 2.350 247 D HA 0.001 4.638 4.640 -0.004 0.000 0.249 247 D C 0.364 176.580 176.300 -0.140 0.000 1.119 247 D CA 0.116 54.051 54.000 -0.107 0.000 0.886 247 D CB 0.583 41.364 40.800 -0.032 0.000 1.195 247 D HN 0.426 nan 8.370 nan 0.000 0.437 248 F N 1.163 121.082 119.950 -0.051 0.000 2.269 248 F HA -0.197 4.327 4.527 -0.005 0.000 0.301 248 F C 2.640 178.380 175.800 -0.100 0.000 1.082 248 F CA 0.939 58.883 58.000 -0.092 0.000 1.360 248 F CB -0.501 38.429 39.000 -0.116 0.000 1.041 248 F HN 0.322 nan 8.300 nan 0.000 0.512 249 S N -0.431 115.325 115.700 0.094 0.000 2.399 249 S HA -0.266 4.201 4.470 -0.004 0.000 0.231 249 S C 2.051 176.651 174.600 0.001 0.000 1.022 249 S CA 1.386 59.605 58.200 0.031 0.000 0.983 249 S CB -0.577 62.634 63.200 0.018 0.000 0.803 249 S HN 0.506 nan 8.310 nan 0.000 0.480 250 K N 0.710 121.103 120.400 -0.011 0.000 2.186 250 K HA 0.106 4.424 4.320 -0.004 0.000 0.202 250 K C 1.768 178.341 176.600 -0.045 0.000 1.052 250 K CA 0.926 57.192 56.287 -0.034 0.000 0.965 250 K CB -0.046 32.426 32.500 -0.046 0.000 0.746 250 K HN 0.330 nan 8.250 nan 0.000 0.457 251 V N 0.887 120.782 119.914 -0.031 0.000 2.407 251 V HA -0.095 4.022 4.120 -0.004 0.000 0.245 251 V C 1.355 177.416 176.094 -0.055 0.000 1.041 251 V CA 1.312 63.587 62.300 -0.041 0.000 1.040 251 V CB 0.736 32.548 31.823 -0.019 0.000 0.671 251 V HN 0.347 nan 8.190 nan 0.000 0.455 252 V N -1.884 118.007 119.914 -0.039 0.000 2.711 252 V HA 0.458 4.575 4.120 -0.004 0.000 0.335 252 V C -2.620 173.405 176.094 -0.115 0.000 1.235 252 V CA -1.852 60.371 62.300 -0.128 0.000 1.250 252 V CB 0.179 31.852 31.823 -0.250 0.000 1.469 252 V HN 0.282 nan 8.190 nan 0.000 0.646 253 P HA 0.370 nan 4.420 nan 0.000 0.271 253 P C -2.486 174.774 177.300 -0.066 0.000 1.216 253 P CA -0.992 62.071 63.100 -0.062 0.000 0.776 253 P CB 0.906 32.580 31.700 -0.045 0.000 0.881 254 P HA 0.241 nan 4.420 nan 0.000 0.240 254 P C -0.217 177.058 177.300 -0.041 0.000 1.854 254 P CA -0.748 62.328 63.100 -0.039 0.000 1.081 254 P CB 0.008 31.694 31.700 -0.024 0.000 1.646 255 L N 2.393 123.569 121.223 -0.079 0.000 2.540 255 L HA 0.044 4.381 4.340 -0.004 0.000 0.276 255 L C 0.570 177.405 176.870 -0.057 0.000 1.212 255 L CA 0.397 55.182 54.840 -0.091 0.000 0.893 255 L CB -0.370 41.549 42.059 -0.234 0.000 1.138 255 L HN 0.160 nan 8.230 nan 0.000 0.491 256 D N 1.945 122.347 120.400 0.002 0.000 2.384 256 D HA 0.023 4.661 4.640 -0.004 0.000 0.244 256 D C 0.823 177.118 176.300 -0.008 0.000 1.251 256 D CA -0.184 53.827 54.000 0.019 0.000 0.961 256 D CB 0.426 41.266 40.800 0.068 0.000 1.116 256 D HN 0.592 nan 8.370 nan 0.000 0.484 257 E N -0.545 119.663 120.200 0.013 0.000 2.110 257 E HA -0.199 4.148 4.350 -0.004 0.000 0.193 257 E C 1.177 177.785 176.600 0.013 0.000 0.988 257 E CA 1.485 57.889 56.400 0.005 0.000 0.804 257 E CB -0.248 29.467 29.700 0.025 0.000 0.745 257 E HN 0.459 nan 8.360 nan 0.000 0.458 258 D N -0.667 119.781 120.400 0.082 0.000 2.092 258 D HA -0.136 4.501 4.640 -0.004 0.000 0.193 258 D C 1.873 178.115 176.300 -0.097 0.000 0.994 258 D CA 1.560 55.663 54.000 0.173 0.000 0.828 258 D CB -0.759 40.238 40.800 0.329 0.000 0.963 258 D HN 0.381 nan 8.370 nan 0.000 0.450 259 G N 0.925 109.549 108.800 -0.293 0.000 2.446 259 G HA2 -0.297 3.661 3.960 -0.004 0.000 0.217 259 G HA3 -0.297 3.661 3.960 -0.004 0.000 0.217 259 G C 1.730 176.279 174.900 -0.585 0.000 1.168 259 G CA 0.623 45.205 45.100 -0.863 0.000 0.771 259 G HN 0.241 nan 8.290 nan 0.000 0.551 260 R N 0.176 120.435 120.500 -0.401 0.000 2.081 260 R HA -0.035 4.302 4.340 -0.004 0.000 0.235 260 R C 2.923 178.961 176.300 -0.437 0.000 1.131 260 R CA 1.306 57.137 56.100 -0.448 0.000 0.960 260 R CB -0.557 29.600 30.300 -0.240 0.000 0.856 260 R HN 0.415 nan 8.270 nan 0.000 0.436 261 S N 1.224 116.778 115.700 -0.243 0.000 2.353 261 S HA -0.158 4.310 4.470 -0.004 0.000 0.222 261 S C 1.946 176.392 174.600 -0.257 0.000 1.035 261 S CA 1.371 59.500 58.200 -0.119 0.000 1.025 261 S CB -0.211 63.058 63.200 0.115 0.000 0.902 261 S HN 0.266 nan 8.310 nan 0.000 0.440 262 L N 1.353 122.236 121.223 -0.567 0.000 2.017 262 L HA 0.062 4.399 4.340 -0.004 0.000 0.208 262 L C 2.196 178.818 176.870 -0.413 0.000 1.073 262 L CA 1.882 56.294 54.840 -0.712 0.000 0.745 262 L CB -0.982 40.449 42.059 -1.046 0.000 0.894 262 L HN 0.461 nan 8.230 nan 0.000 0.432 263 L N -0.793 120.160 121.223 -0.449 0.000 2.042 263 L HA -0.191 4.147 4.340 -0.004 0.000 0.210 263 L C 2.695 179.202 176.870 -0.605 0.000 1.076 263 L CA 2.132 56.675 54.840 -0.494 0.000 0.749 263 L CB -0.971 40.615 42.059 -0.788 0.000 0.893 263 L HN 0.494 nan 8.230 nan 0.000 0.432 264 S N -1.337 113.939 115.700 -0.705 0.000 2.399 264 S HA -0.221 4.247 4.470 -0.004 0.000 0.231 264 S C 1.901 176.218 174.600 -0.472 0.000 1.022 264 S CA 1.493 59.425 58.200 -0.446 0.000 0.983 264 S CB -0.216 62.884 63.200 -0.167 0.000 0.803 264 S HN 0.699 nan 8.310 nan 0.000 0.480 265 Q N -0.335 119.222 119.800 -0.406 0.000 2.245 265 Q HA 0.129 4.467 4.340 -0.004 0.000 0.201 265 Q C 2.095 177.971 176.000 -0.207 0.000 0.955 265 Q CA 0.906 56.475 55.803 -0.389 0.000 0.870 265 Q CB -0.124 28.574 28.738 -0.066 0.000 0.945 265 Q HN 0.607 nan 8.270 nan 0.000 0.461 266 M N 0.050 119.543 119.600 -0.178 0.000 2.394 266 M HA -0.049 4.428 4.480 -0.004 0.000 0.264 266 M C 1.215 177.455 176.300 -0.099 0.000 1.073 266 M CA 1.082 56.331 55.300 -0.084 0.000 1.111 266 M CB 0.236 32.784 32.600 -0.087 0.000 1.401 266 M HN 0.126 nan 8.290 nan 0.000 0.448 267 L N -0.910 120.186 121.223 -0.212 0.000 2.818 267 L HA 0.171 4.508 4.340 -0.004 0.000 0.243 267 L C 0.058 176.951 176.870 0.039 0.000 1.185 267 L CA -0.528 54.182 54.840 -0.217 0.000 0.988 267 L CB -0.512 41.338 42.059 -0.348 0.000 1.292 267 L HN 0.146 nan 8.230 nan 0.000 0.519 268 H N -0.482 118.646 119.070 0.096 0.000 3.001 268 H HA -0.054 4.499 4.556 -0.004 0.000 0.334 268 H C 0.736 176.084 175.328 0.032 0.000 1.034 268 H CA 0.689 56.778 56.048 0.069 0.000 1.420 268 H CB 0.561 30.354 29.762 0.052 0.000 1.405 268 H HN 0.127 nan 8.280 nan 0.000 0.593 269 Y N 0.562 120.943 120.300 0.136 0.000 2.114 269 Y HA -0.204 4.344 4.550 -0.004 0.000 0.284 269 Y C 1.488 176.758 175.900 -1.049 0.000 1.143 269 Y CA 1.108 59.031 58.100 -0.296 0.000 1.135 269 Y CB 0.284 38.709 38.460 -0.058 0.000 0.980 269 Y HN 0.548 nan 8.280 nan 0.000 0.499 270 D N 0.290 120.313 120.400 -0.628 0.000 2.358 270 D HA 0.015 4.652 4.640 -0.004 0.000 0.258 270 D C -1.990 174.101 176.300 -0.349 0.000 1.223 270 D CA -1.855 51.671 54.000 -0.791 0.000 0.886 270 D CB 1.283 41.931 40.800 -0.254 0.000 1.120 270 D HN 0.043 nan 8.370 nan 0.000 0.482 271 P HA -0.077 nan 4.420 nan 0.000 0.220 271 P C 0.516 177.829 177.300 0.021 0.000 1.148 271 P CA 0.989 64.061 63.100 -0.047 0.000 0.803 271 P CB 0.260 31.984 31.700 0.040 0.000 0.782 272 N N -0.593 118.120 118.700 0.023 0.000 2.309 272 N HA -0.079 4.658 4.740 -0.004 0.000 0.182 272 N C 1.503 177.031 175.510 0.031 0.000 1.018 272 N CA 0.856 53.931 53.050 0.041 0.000 0.876 272 N CB -0.311 38.210 38.487 0.056 0.000 0.972 272 N HN 0.191 nan 8.380 nan 0.000 0.434 273 K N 0.424 120.823 120.400 -0.001 0.000 2.243 273 K HA 0.051 4.368 4.320 -0.004 0.000 0.201 273 K C 0.633 177.304 176.600 0.119 0.000 1.051 273 K CA -0.034 56.241 56.287 -0.020 0.000 0.970 273 K CB 0.201 32.577 32.500 -0.206 0.000 0.755 273 K HN 0.109 nan 8.250 nan 0.000 0.465 274 R N 2.166 122.760 120.500 0.157 0.000 2.585 274 R HA 0.028 4.365 4.340 -0.004 0.000 0.275 274 R C 0.017 176.426 176.300 0.181 0.000 1.018 274 R CA -0.017 56.220 56.100 0.229 0.000 1.072 274 R CB 0.166 30.574 30.300 0.180 0.000 0.953 274 R HN 0.087 nan 8.270 nan 0.000 0.419 275 I N 3.434 124.111 120.570 0.179 0.000 2.872 275 I HA -0.095 4.073 4.170 -0.004 0.000 0.291 275 I C 0.360 176.559 176.117 0.137 0.000 1.216 275 I CA 0.551 61.941 61.300 0.150 0.000 1.424 275 I CB 0.727 38.809 38.000 0.137 0.000 1.351 275 I HN 0.854 nan 8.210 nan 0.000 0.592 276 S N 5.691 121.468 115.700 0.128 0.000 2.645 276 S HA 0.406 4.873 4.470 -0.004 0.000 0.266 276 S C 1.035 175.718 174.600 0.138 0.000 1.258 276 S CA -0.209 58.071 58.200 0.133 0.000 0.990 276 S CB 1.606 64.872 63.200 0.110 0.000 0.967 276 S HN 0.805 nan 8.310 nan 0.000 0.556 277 A N 1.588 124.503 122.820 0.158 0.000 1.902 277 A HA -0.070 4.247 4.320 -0.004 0.000 0.217 277 A C 2.211 179.823 177.584 0.047 0.000 1.181 277 A CA 1.205 53.296 52.037 0.090 0.000 0.623 277 A CB -0.748 18.278 19.000 0.043 0.000 0.818 277 A HN 0.837 nan 8.150 nan 0.000 0.443 278 K N -0.301 120.132 120.400 0.055 0.000 2.057 278 K HA -0.069 4.249 4.320 -0.004 0.000 0.207 278 K C 2.286 178.928 176.600 0.070 0.000 1.049 278 K CA 1.262 57.571 56.287 0.037 0.000 0.931 278 K CB -0.461 32.062 32.500 0.038 0.000 0.714 278 K HN 0.448 nan 8.250 nan 0.000 0.440 279 A N 1.560 124.438 122.820 0.097 0.000 1.968 279 A HA -0.010 4.308 4.320 -0.004 0.000 0.217 279 A C 2.408 180.100 177.584 0.181 0.000 1.169 279 A CA 1.592 53.704 52.037 0.125 0.000 0.638 279 A CB -0.467 18.606 19.000 0.121 0.000 0.812 279 A HN 0.301 nan 8.150 nan 0.000 0.446 280 A N 0.017 122.946 122.820 0.182 0.000 1.940 280 A HA -0.092 4.225 4.320 -0.004 0.000 0.219 280 A C 2.073 179.874 177.584 0.362 0.000 1.176 280 A CA 1.510 53.703 52.037 0.260 0.000 0.631 280 A CB -0.636 18.480 19.000 0.193 0.000 0.814 280 A HN 0.481 nan 8.150 nan 0.000 0.446 281 L N -1.125 120.198 121.223 0.168 0.000 2.265 281 L HA -0.166 4.171 4.340 -0.004 0.000 0.215 281 L C 2.669 179.729 176.870 0.316 0.000 1.117 281 L CA 0.877 55.769 54.840 0.086 0.000 0.782 281 L CB -0.286 41.703 42.059 -0.117 0.000 0.914 281 L HN 0.452 nan 8.230 nan 0.000 0.441 282 A N -2.474 120.517 122.820 0.285 0.000 2.238 282 A HA -0.029 4.288 4.320 -0.004 0.000 0.210 282 A C 0.942 178.698 177.584 0.287 0.000 1.179 282 A CA -0.189 51.999 52.037 0.252 0.000 0.827 282 A CB -0.468 18.623 19.000 0.153 0.000 0.856 282 A HN 0.290 nan 8.150 nan 0.000 0.488 283 H N 0.881 120.134 119.070 0.306 0.000 2.972 283 H HA 0.053 4.606 4.556 -0.005 0.000 0.343 283 H C -1.701 173.745 175.328 0.196 0.000 1.054 283 H CA -0.904 55.279 56.048 0.224 0.000 1.412 283 H CB 1.049 30.930 29.762 0.197 0.000 1.385 283 H HN 0.014 nan 8.280 nan 0.000 0.600 284 P HA -0.177 nan 4.420 nan 0.000 0.218 284 P C 1.506 178.922 177.300 0.194 0.000 1.146 284 P CA 1.031 64.165 63.100 0.057 0.000 0.813 284 P CB -0.264 31.393 31.700 -0.071 0.000 0.778 285 F N -0.850 119.213 119.950 0.188 0.000 2.184 285 F HA -0.236 4.288 4.527 -0.006 0.000 0.301 285 F C 1.313 176.897 175.800 -0.359 0.000 1.076 285 F CA 1.229 59.109 58.000 -0.199 0.000 1.295 285 F CB -0.255 38.424 39.000 -0.536 0.000 1.026 285 F HN -0.164 nan 8.300 nan 0.000 0.494 286 F N -0.033 119.956 119.950 0.065 0.000 2.765 286 F HA 0.049 4.574 4.527 -0.004 0.000 0.302 286 F C 2.173 177.850 175.800 -0.204 0.000 1.111 286 F CA 0.109 58.010 58.000 -0.166 0.000 1.359 286 F CB -1.043 37.953 39.000 -0.006 0.000 1.097 286 F HN 0.063 nan 8.300 nan 0.000 0.577 287 Q N 1.147 120.950 119.800 0.005 0.000 2.077 287 Q HA -0.241 4.097 4.340 -0.004 0.000 0.206 287 Q C 0.909 176.860 176.000 -0.081 0.000 0.989 287 Q CA 2.170 57.959 55.803 -0.022 0.000 0.853 287 Q CB -0.203 28.527 28.738 -0.014 0.000 0.907 287 Q HN 0.486 nan 8.270 nan 0.000 0.418 288 D N -0.503 119.819 120.400 -0.129 0.000 2.427 288 D HA 0.038 4.676 4.640 -0.004 0.000 0.224 288 D C 0.224 176.414 176.300 -0.183 0.000 1.157 288 D CA -0.259 53.659 54.000 -0.137 0.000 0.828 288 D CB -0.145 40.580 40.800 -0.124 0.000 0.974 288 D HN -0.028 nan 8.370 nan 0.000 0.498 289 V N 1.238 121.013 119.914 -0.233 0.000 2.740 289 V HA 0.378 4.495 4.120 -0.004 0.000 0.303 289 V C 0.401 176.347 176.094 -0.246 0.000 1.054 289 V CA 0.748 62.873 62.300 -0.293 0.000 1.106 289 V CB 0.867 32.376 31.823 -0.523 0.000 0.957 289 V HN 0.620 nan 8.190 nan 0.000 0.486 290 T N 3.208 117.650 114.554 -0.188 0.000 2.716 290 T HA 0.482 4.829 4.350 -0.004 0.000 0.286 290 T C -0.646 173.998 174.700 -0.094 0.000 1.052 290 T CA -0.893 61.131 62.100 -0.127 0.000 1.024 290 T CB 1.628 70.438 68.868 -0.096 0.000 1.349 290 T HN 0.628 nan 8.240 nan 0.000 0.525 291 K N 1.971 122.336 120.400 -0.058 0.000 2.540 291 K HA 0.452 4.769 4.320 -0.004 0.000 0.218 291 K C -2.615 173.962 176.600 -0.038 0.000 1.017 291 K CA -1.712 54.555 56.287 -0.033 0.000 1.029 291 K CB 0.353 32.852 32.500 -0.001 0.000 1.348 291 K HN 0.413 nan 8.250 nan 0.000 0.508 292 P HA 0.060 nan 4.420 nan 0.000 0.276 292 P C -0.780 176.497 177.300 -0.038 0.000 1.252 292 P CA -0.754 62.316 63.100 -0.050 0.000 0.802 292 P CB 0.872 32.533 31.700 -0.066 0.000 1.035 293 V N -1.217 118.690 119.914 -0.011 0.000 2.472 293 V HA 0.622 4.740 4.120 -0.004 0.000 0.290 293 V C -2.232 173.884 176.094 0.036 0.000 1.037 293 V CA -1.982 60.324 62.300 0.010 0.000 0.908 293 V CB 0.715 32.552 31.823 0.022 0.000 0.985 293 V HN 0.474 nan 8.190 nan 0.000 0.454 294 P HA 0.237 nan 4.420 nan 0.000 0.276 294 P C -0.872 176.552 177.300 0.207 0.000 1.252 294 P CA -0.256 62.917 63.100 0.123 0.000 0.802 294 P CB 0.531 32.196 31.700 -0.058 0.000 1.035 295 H N 1.469 120.651 119.070 0.187 0.000 2.594 295 H HA 0.384 4.938 4.556 -0.004 0.000 0.304 295 H C -0.860 174.592 175.328 0.207 0.000 1.068 295 H CA -0.578 55.557 56.048 0.145 0.000 1.308 295 H CB 0.272 30.100 29.762 0.110 0.000 1.409 295 H HN 0.249 nan 8.280 nan 0.000 0.460 296 L N 6.429 127.566 121.223 -0.143 0.000 2.333 296 L HA 0.437 4.775 4.340 -0.004 0.000 0.280 296 L C 0.047 176.749 176.870 -0.280 0.000 1.004 296 L CA -0.782 53.980 54.840 -0.130 0.000 0.820 296 L CB 1.786 43.818 42.059 -0.046 0.000 1.247 296 L HN 0.554 nan 8.230 nan 0.000 0.416 297 R N 4.954 125.317 120.500 -0.227 0.000 2.198 297 R HA 0.573 4.910 4.340 -0.004 0.000 0.339 297 R C -0.746 175.533 176.300 -0.036 0.000 1.020 297 R CA -0.472 55.543 56.100 -0.141 0.000 0.864 297 R CB 1.056 31.292 30.300 -0.107 0.000 1.105 297 R HN 0.523 nan 8.270 nan 0.000 0.463 298 L N 0.000 121.212 121.223 -0.018 0.000 2.949 298 L HA 0.000 4.337 4.340 -0.004 0.000 0.249 298 L CA 0.000 54.858 54.840 0.029 0.000 0.813 298 L CB 0.000 42.066 42.059 0.012 0.000 0.961 298 L HN 0.000 nan 8.230 nan 0.000 0.502