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 1pw2_1_A DATA FIRST_RESID 1 DATA SEQUENCE MENFQKVEKI GEGTYGVVYK ARNKLTGEVV ALKKIRXXXX TEGVPSTAIR DATA SEQUENCE EISLLKELNH PNIVKLLDVI HTENKLYLVF EFLHQDLKKF MDASALTGIP DATA SEQUENCE LPLIKSYLFQ LLQGLAFCHS HRVLHRDLKP QNLLINTEGA IKLADFGLAR DATA SEQUENCE AFGVPVRTYT HEVVTLWYRA PEILLGCKYY 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 0.000 176.306 176.300 0.010 0.000 1.140 1 M CA 0.000 55.225 55.300 -0.126 0.000 0.988 1 M CB 0.000 32.598 32.600 -0.003 0.000 1.302 2 E N 0.365 120.572 120.200 0.011 0.000 2.347 2 E HA 0.056 4.410 4.350 0.006 0.000 0.196 2 E C 0.743 177.321 176.600 -0.038 0.000 1.008 2 E CA 0.914 57.307 56.400 -0.011 0.000 0.852 2 E CB -0.147 29.540 29.700 -0.020 0.000 0.783 2 E HN 0.413 nan 8.360 nan 0.000 0.505 3 N N -0.103 118.573 118.700 -0.040 0.000 2.461 3 N HA 0.017 4.761 4.740 0.006 0.000 0.188 3 N C -0.711 174.450 175.510 -0.582 0.000 1.134 3 N CA 0.463 53.337 53.050 -0.293 0.000 0.878 3 N CB 0.283 38.539 38.487 -0.385 0.000 0.972 3 N HN 0.096 nan 8.380 nan 0.000 0.456 4 F N 0.448 120.336 119.950 -0.103 0.000 2.556 4 F HA 0.273 4.804 4.527 0.006 0.000 0.314 4 F C -0.009 175.723 175.800 -0.113 0.000 1.106 4 F CA -1.278 56.659 58.000 -0.104 0.000 0.911 4 F CB 1.429 40.359 39.000 -0.116 0.000 1.190 4 F HN -0.161 nan 8.300 nan 0.000 0.448 5 Q N 2.210 122.043 119.800 0.055 0.000 2.340 5 Q HA 0.438 4.782 4.340 0.006 0.000 0.259 5 Q C -1.149 174.835 176.000 -0.027 0.000 0.964 5 Q CA -0.915 54.880 55.803 -0.013 0.000 0.900 5 Q CB 1.437 30.153 28.738 -0.037 0.000 1.228 5 Q HN 0.494 nan 8.270 nan 0.000 0.449 6 K N 2.862 123.205 120.400 -0.096 0.000 2.336 6 K HA 0.036 4.360 4.320 0.006 0.000 0.290 6 K C 0.470 177.008 176.600 -0.104 0.000 1.067 6 K CA -0.208 55.982 56.287 -0.161 0.000 0.962 6 K CB 0.883 33.129 32.500 -0.423 0.000 1.008 6 K HN 0.544 nan 8.250 nan 0.000 0.467 7 V N 2.689 122.572 119.914 -0.053 0.000 2.307 7 V HA -0.214 3.910 4.120 0.006 0.000 0.245 7 V C 0.884 176.980 176.094 0.003 0.000 1.045 7 V CA 1.553 63.832 62.300 -0.035 0.000 1.024 7 V CB -0.662 31.124 31.823 -0.061 0.000 0.651 7 V HN 0.953 nan 8.190 nan 0.000 0.449 8 E N -1.013 119.225 120.200 0.063 0.000 2.417 8 E HA 0.273 4.626 4.350 0.006 0.000 0.280 8 E C -1.009 175.783 176.600 0.321 0.000 1.112 8 E CA -0.899 55.587 56.400 0.143 0.000 0.863 8 E CB 1.230 30.989 29.700 0.098 0.000 1.346 8 E HN 0.052 nan 8.360 nan 0.000 0.443 9 K N 1.600 122.191 120.400 0.318 0.000 2.276 9 K HA 0.300 4.624 4.320 0.006 0.000 0.285 9 K C 0.433 177.091 176.600 0.098 0.000 1.062 9 K CA -0.286 56.132 56.287 0.219 0.000 0.918 9 K CB 0.542 33.118 32.500 0.128 0.000 1.055 9 K HN 0.571 nan 8.250 nan 0.000 0.477 10 I N 2.687 123.294 120.570 0.061 0.000 2.500 10 I HA 0.030 4.204 4.170 0.006 0.000 0.252 10 I C 1.135 177.265 176.117 0.021 0.000 1.142 10 I CA 0.946 62.293 61.300 0.078 0.000 1.451 10 I CB 0.120 38.189 38.000 0.115 0.000 1.093 10 I HN 0.937 nan 8.210 nan 0.000 0.430 11 G N 0.264 109.043 108.800 -0.035 0.000 2.343 11 G HA2 0.062 4.026 3.960 0.006 0.000 0.289 11 G HA3 0.062 4.026 3.960 0.006 0.000 0.289 11 G C -1.565 173.309 174.900 -0.043 0.000 1.295 11 G CA -0.799 44.282 45.100 -0.032 0.000 0.869 11 G HN -0.074 nan 8.290 nan 0.000 0.522 12 E N 0.277 120.472 120.200 -0.008 0.000 2.174 12 E HA 0.546 4.900 4.350 0.006 0.000 0.282 12 E C 0.597 177.234 176.600 0.061 0.000 0.992 12 E CA -0.068 56.375 56.400 0.073 0.000 0.803 12 E CB 1.543 31.245 29.700 0.003 0.000 1.090 12 E HN 0.853 nan 8.360 nan 0.000 0.396 13 G N 1.136 109.985 108.800 0.082 0.000 2.531 13 G HA2 0.206 4.170 3.960 0.006 0.000 0.313 13 G HA3 0.206 4.170 3.960 0.006 0.000 0.313 13 G C 0.804 175.675 174.900 -0.048 0.000 1.238 13 G CA -0.330 44.756 45.100 -0.023 0.000 0.994 13 G HN 0.345 nan 8.290 nan 0.000 0.493 14 T N -0.471 113.940 114.554 -0.237 0.000 2.821 14 T HA -0.096 4.258 4.350 0.006 0.000 0.267 14 T C 1.630 176.024 174.700 -0.510 0.000 1.046 14 T CA 1.692 63.522 62.100 -0.450 0.000 1.139 14 T CB -0.272 68.104 68.868 -0.820 0.000 0.871 14 T HN 0.461 nan 8.240 nan 0.000 0.454 15 Y N 0.486 120.723 120.300 -0.104 0.000 2.481 15 Y HA 0.525 5.078 4.550 0.006 0.000 0.258 15 Y C 1.387 177.004 175.900 -0.472 0.000 1.103 15 Y CA -0.399 57.559 58.100 -0.237 0.000 1.287 15 Y CB 0.502 38.780 38.460 -0.303 0.000 1.108 15 Y HN 0.297 nan 8.280 nan 0.000 0.529 16 G N -1.010 107.482 108.800 -0.513 0.000 2.320 16 G HA2 0.342 4.306 3.960 0.006 0.000 0.296 16 G HA3 0.342 4.306 3.960 0.006 0.000 0.296 16 G C -1.640 172.866 174.900 -0.657 0.000 1.306 16 G CA -0.957 43.501 45.100 -1.069 0.000 0.836 16 G HN -0.192 nan 8.290 nan 0.000 0.517 17 V N -0.402 119.193 119.914 -0.532 0.000 2.872 17 V HA 0.369 4.492 4.120 0.006 0.000 0.307 17 V C 0.513 176.436 176.094 -0.285 0.000 1.072 17 V CA -0.171 61.977 62.300 -0.252 0.000 1.148 17 V CB 1.202 32.847 31.823 -0.297 0.000 0.954 17 V HN 0.629 nan 8.190 nan 0.000 0.490 18 V N 4.666 124.397 119.914 -0.304 0.000 2.448 18 V HA 0.487 4.611 4.120 0.006 0.000 0.295 18 V C -0.916 175.027 176.094 -0.253 0.000 1.025 18 V CA -0.626 61.571 62.300 -0.172 0.000 0.859 18 V CB 1.344 33.133 31.823 -0.056 0.000 0.988 18 V HN 0.704 nan 8.190 nan 0.000 0.431 19 Y N 2.456 122.796 120.300 0.066 0.000 2.485 19 Y HA 0.524 5.078 4.550 0.006 0.000 0.345 19 Y C 0.223 176.151 175.900 0.047 0.000 0.998 19 Y CA -1.142 56.988 58.100 0.050 0.000 1.059 19 Y CB 1.880 40.354 38.460 0.024 0.000 1.234 19 Y HN 0.507 nan 8.280 nan 0.000 0.461 20 K N 1.975 122.503 120.400 0.213 0.000 2.201 20 K HA 0.826 5.150 4.320 0.006 0.000 0.278 20 K C -1.139 175.459 176.600 -0.003 0.000 1.027 20 K CA -0.227 56.070 56.287 0.016 0.000 0.909 20 K CB 0.547 32.968 32.500 -0.132 0.000 1.062 20 K HN 0.816 nan 8.250 nan 0.000 0.465 21 A N 3.903 126.705 122.820 -0.030 0.000 2.594 21 A HA 0.563 4.886 4.320 0.006 0.000 0.291 21 A C -1.510 176.102 177.584 0.046 0.000 1.105 21 A CA -0.921 51.130 52.037 0.024 0.000 0.694 21 A CB 1.540 20.592 19.000 0.086 0.000 1.291 21 A HN 0.805 nan 8.150 nan 0.000 0.410 22 R N 1.229 121.768 120.500 0.065 0.000 2.494 22 R HA 0.309 4.652 4.340 0.006 0.000 0.305 22 R C -1.064 175.235 176.300 -0.001 0.000 0.959 22 R CA -0.663 55.453 56.100 0.026 0.000 0.864 22 R CB 1.030 31.310 30.300 -0.034 0.000 1.159 22 R HN 0.806 nan 8.270 nan 0.000 0.446 23 N N 3.462 122.119 118.700 -0.072 0.000 2.420 23 N HA -0.002 4.742 4.740 0.006 0.000 0.262 23 N C -0.231 175.116 175.510 -0.272 0.000 1.144 23 N CA 0.309 53.139 53.050 -0.367 0.000 0.952 23 N CB 1.030 39.355 38.487 -0.270 0.000 1.081 23 N HN 0.585 nan 8.380 nan 0.000 0.480 24 K N 3.417 123.626 120.400 -0.319 0.000 2.643 24 K HA 0.031 4.355 4.320 0.006 0.000 0.193 24 K C 0.845 177.344 176.600 -0.168 0.000 1.027 24 K CA 0.486 56.655 56.287 -0.197 0.000 1.033 24 K CB 0.467 32.860 32.500 -0.177 0.000 0.827 24 K HN 0.548 nan 8.250 nan 0.000 0.500 25 L N -1.346 119.765 121.223 -0.186 0.000 2.641 25 L HA -0.022 4.322 4.340 0.006 0.000 0.207 25 L C 2.159 178.970 176.870 -0.098 0.000 1.049 25 L CA 0.524 55.284 54.840 -0.133 0.000 0.866 25 L CB 0.212 42.185 42.059 -0.144 0.000 1.264 25 L HN 0.147 nan 8.230 nan 0.000 0.483 26 T N -3.623 110.870 114.554 -0.101 0.000 3.057 26 T HA 0.175 4.528 4.350 0.006 0.000 0.254 26 T C 1.511 176.181 174.700 -0.050 0.000 1.094 26 T CA 0.711 62.774 62.100 -0.061 0.000 1.088 26 T CB 0.573 69.415 68.868 -0.043 0.000 0.934 26 T HN 0.420 nan 8.240 nan 0.000 0.497 27 G N 1.149 109.908 108.800 -0.068 0.000 2.184 27 G HA2 -0.280 3.684 3.960 0.006 0.000 0.264 27 G HA3 -0.280 3.684 3.960 0.006 0.000 0.264 27 G C -0.065 174.817 174.900 -0.031 0.000 0.975 27 G CA 0.353 45.422 45.100 -0.051 0.000 0.642 27 G HN 0.840 nan 8.290 nan 0.000 0.536 28 E N 0.581 120.771 120.200 -0.017 0.000 2.383 28 E HA 0.487 4.841 4.350 0.006 0.000 0.264 28 E C 0.876 177.487 176.600 0.018 0.000 1.050 28 E CA 0.106 56.514 56.400 0.012 0.000 0.896 28 E CB 1.164 30.886 29.700 0.036 0.000 0.982 28 E HN 1.049 nan 8.360 nan 0.000 0.424 29 V N 3.035 122.951 119.914 0.004 0.000 2.509 29 V HA 0.715 4.839 4.120 0.006 0.000 0.284 29 V C 0.214 176.314 176.094 0.010 0.000 1.047 29 V CA -0.311 61.952 62.300 -0.062 0.000 0.952 29 V CB 0.722 32.416 31.823 -0.215 0.000 0.988 29 V HN 0.580 nan 8.190 nan 0.000 0.469 30 V N 1.027 120.959 119.914 0.031 0.000 3.156 30 V HA 1.046 5.170 4.120 0.006 0.000 0.310 30 V C -0.001 176.191 176.094 0.163 0.000 1.234 30 V CA -0.599 61.790 62.300 0.149 0.000 1.065 30 V CB 1.635 33.563 31.823 0.175 0.000 1.088 30 V HN 1.715 nan 8.190 nan 0.000 0.451 31 A N 1.581 124.557 122.820 0.259 0.000 2.267 31 A HA 0.810 5.134 4.320 0.006 0.000 0.315 31 A C -0.731 176.973 177.584 0.199 0.000 1.297 31 A CA -0.505 51.699 52.037 0.278 0.000 0.865 31 A CB 0.350 19.546 19.000 0.326 0.000 1.165 31 A HN 0.912 nan 8.150 nan 0.000 0.513 32 L N 3.080 124.380 121.223 0.127 0.000 2.264 32 L HA 0.382 4.726 4.340 0.006 0.000 0.289 32 L C -0.108 176.855 176.870 0.155 0.000 1.044 32 L CA -0.194 54.682 54.840 0.061 0.000 0.807 32 L CB 1.374 43.402 42.059 -0.052 0.000 1.192 32 L HN 0.651 nan 8.230 nan 0.000 0.425 33 K N 5.095 125.605 120.400 0.183 0.000 2.358 33 K HA 0.331 4.654 4.320 0.006 0.000 0.260 33 K C -0.871 175.799 176.600 0.116 0.000 0.956 33 K CA -0.882 55.498 56.287 0.154 0.000 0.834 33 K CB 1.910 34.543 32.500 0.222 0.000 1.102 33 K HN 0.403 nan 8.250 nan 0.000 0.431 34 K N 3.717 124.139 120.400 0.036 0.000 2.227 34 K HA 0.323 4.646 4.320 0.006 0.000 0.280 34 K C -0.263 176.184 176.600 -0.255 0.000 1.041 34 K CA -0.586 55.619 56.287 -0.137 0.000 0.905 34 K CB 0.896 33.339 32.500 -0.095 0.000 1.068 34 K HN 0.327 nan 8.250 nan 0.000 0.470 35 I N 3.438 123.794 120.570 -0.356 0.000 2.321 35 I HA 0.281 4.455 4.170 0.006 0.000 0.291 35 I C 0.485 176.345 176.117 -0.429 0.000 0.998 35 I CA -0.843 60.192 61.300 -0.442 0.000 1.227 35 I CB 1.101 38.690 38.000 -0.685 0.000 1.368 35 I HN 0.561 nan 8.210 nan 0.000 0.466 42 E N 2.001 122.207 120.200 0.009 0.000 2.306 42 E HA 0.472 4.826 4.350 0.006 0.000 0.201 42 E C 1.442 178.060 176.600 0.029 0.000 0.874 42 E CA 0.086 56.496 56.400 0.017 0.000 0.972 42 E CB 0.678 30.389 29.700 0.018 0.000 0.957 42 E HN 0.942 nan 8.360 nan 0.000 0.492 43 G N 0.534 109.358 108.800 0.040 0.000 4.553 43 G HA2 0.065 4.029 3.960 0.006 0.000 0.222 43 G HA3 0.065 4.029 3.960 0.006 0.000 0.222 43 G C -0.357 174.611 174.900 0.114 0.000 0.795 43 G CA -0.385 44.762 45.100 0.079 0.000 1.181 43 G HN 0.082 nan 8.290 nan 0.000 0.766 44 V N 0.280 120.221 119.914 0.045 0.000 3.585 44 V HA -0.131 3.993 4.120 0.006 0.000 0.489 44 V C -1.444 174.648 176.094 -0.004 0.000 0.682 44 V CA -0.183 62.102 62.300 -0.025 0.000 2.013 44 V CB -1.019 30.682 31.823 -0.204 0.000 2.442 44 V HN 0.605 nan 8.190 nan 0.000 0.504 45 P HA 0.139 nan 4.420 nan 0.000 0.267 45 P C 1.184 178.482 177.300 -0.003 0.000 1.205 45 P CA 0.663 63.769 63.100 0.011 0.000 0.765 45 P CB 1.213 32.922 31.700 0.015 0.000 0.828 46 S N 2.155 117.861 115.700 0.010 0.000 2.420 46 S HA -0.222 4.251 4.470 0.006 0.000 0.237 46 S C 1.735 176.328 174.600 -0.012 0.000 1.023 46 S CA 1.929 60.134 58.200 0.008 0.000 0.991 46 S CB -1.751 61.461 63.200 0.019 0.000 0.792 46 S HN 0.658 nan 8.310 nan 0.000 0.488 47 T N 0.457 115.001 114.554 -0.017 0.000 2.708 47 T HA 0.075 4.429 4.350 0.006 0.000 0.266 47 T C 2.032 176.692 174.700 -0.068 0.000 1.037 47 T CA 1.220 63.301 62.100 -0.033 0.000 1.146 47 T CB -1.051 67.801 68.868 -0.027 0.000 0.865 47 T HN 0.597 nan 8.240 nan 0.000 0.435 48 A N 1.989 124.763 122.820 -0.076 0.000 1.877 48 A HA 0.072 4.396 4.320 0.006 0.000 0.216 48 A C 2.465 179.979 177.584 -0.117 0.000 1.186 48 A CA 1.425 53.377 52.037 -0.142 0.000 0.620 48 A CB -0.764 18.225 19.000 -0.017 0.000 0.822 48 A HN 0.482 nan 8.150 nan 0.000 0.443 49 I N -0.429 120.095 120.570 -0.076 0.000 2.163 49 I HA -0.237 3.937 4.170 0.006 0.000 0.243 49 I C 2.607 178.698 176.117 -0.044 0.000 1.085 49 I CA 1.808 63.070 61.300 -0.065 0.000 1.347 49 I CB -1.300 36.673 38.000 -0.046 0.000 1.044 49 I HN 0.290 nan 8.210 nan 0.000 0.408 50 R N 0.457 120.935 120.500 -0.037 0.000 2.081 50 R HA -0.138 4.206 4.340 0.006 0.000 0.235 50 R C 2.281 178.556 176.300 -0.040 0.000 1.131 50 R CA 0.983 57.067 56.100 -0.026 0.000 0.960 50 R CB -0.177 30.112 30.300 -0.018 0.000 0.856 50 R HN 0.309 nan 8.270 nan 0.000 0.436 51 E N 0.468 120.626 120.200 -0.071 0.000 2.038 51 E HA -0.187 4.167 4.350 0.006 0.000 0.195 51 E C 2.027 178.579 176.600 -0.080 0.000 1.000 51 E CA 1.328 57.676 56.400 -0.087 0.000 0.803 51 E CB -0.185 29.424 29.700 -0.151 0.000 0.750 51 E HN 0.367 nan 8.360 nan 0.000 0.448 52 I N 0.951 121.459 120.570 -0.103 0.000 2.286 52 I HA -0.244 3.930 4.170 0.006 0.000 0.248 52 I C 2.321 178.420 176.117 -0.030 0.000 1.115 52 I CA 0.783 62.044 61.300 -0.064 0.000 1.392 52 I CB -0.235 37.736 38.000 -0.048 0.000 1.065 52 I HN -0.039 nan 8.210 nan 0.000 0.418 53 S N 0.979 116.663 115.700 -0.026 0.000 2.382 53 S HA -0.106 4.367 4.470 0.006 0.000 0.228 53 S C 1.990 176.587 174.600 -0.004 0.000 1.027 53 S CA 1.165 59.359 58.200 -0.011 0.000 0.991 53 S CB -0.306 62.892 63.200 -0.003 0.000 0.823 53 S HN 0.364 nan 8.310 nan 0.000 0.469 54 L N 0.982 122.202 121.223 -0.006 0.000 2.131 54 L HA -0.055 4.288 4.340 0.006 0.000 0.210 54 L C 2.070 178.946 176.870 0.010 0.000 1.092 54 L CA 0.877 55.719 54.840 0.004 0.000 0.759 54 L CB -0.546 41.516 42.059 0.004 0.000 0.903 54 L HN 0.296 nan 8.230 nan 0.000 0.435 55 L N -0.090 121.140 121.223 0.013 0.000 2.275 55 L HA -0.206 4.138 4.340 0.006 0.000 0.215 55 L C 2.525 179.416 176.870 0.035 0.000 1.119 55 L CA 1.026 55.888 54.840 0.037 0.000 0.790 55 L CB -0.439 41.659 42.059 0.064 0.000 0.919 55 L HN 0.263 nan 8.230 nan 0.000 0.443 56 K N 0.037 120.443 120.400 0.011 0.000 2.442 56 K HA -0.180 4.144 4.320 0.006 0.000 0.198 56 K C 1.635 178.243 176.600 0.014 0.000 1.042 56 K CA 0.932 57.220 56.287 0.002 0.000 0.958 56 K CB 0.291 32.784 32.500 -0.012 0.000 0.766 56 K HN 0.093 nan 8.250 nan 0.000 0.474 57 E N 0.302 120.513 120.200 0.019 0.000 2.364 57 E HA 0.053 4.407 4.350 0.006 0.000 0.196 57 E C -0.030 176.591 176.600 0.035 0.000 0.990 57 E CA 0.174 56.589 56.400 0.025 0.000 0.886 57 E CB 0.237 29.953 29.700 0.026 0.000 0.866 57 E HN 0.349 nan 8.360 nan 0.000 0.493 58 L N 0.643 121.886 121.223 0.033 0.000 2.375 58 L HA 0.454 4.798 4.340 0.006 0.000 0.276 58 L C -0.678 176.291 176.870 0.165 0.000 1.162 58 L CA -0.361 54.538 54.840 0.100 0.000 0.991 58 L CB -0.084 41.964 42.059 -0.018 0.000 1.315 58 L HN -0.214 nan 8.230 nan 0.000 0.431 59 N N 1.777 120.522 118.700 0.075 0.000 2.421 59 N HA 0.575 5.319 4.740 0.006 0.000 0.285 59 N C -0.989 174.278 175.510 -0.406 0.000 1.027 59 N CA -0.665 52.330 53.050 -0.092 0.000 0.918 59 N CB 1.108 39.553 38.487 -0.069 0.000 1.152 59 N HN 0.629 nan 8.380 nan 0.000 0.485 60 H N 1.086 119.853 119.070 -0.504 0.000 3.079 60 H HA 0.257 4.816 4.556 0.006 0.000 0.356 60 H C -2.316 172.806 175.328 -0.342 0.000 1.221 60 H CA -1.548 54.099 56.048 -0.668 0.000 1.185 60 H CB 1.875 31.014 29.762 -1.038 0.000 1.882 60 H HN 0.304 nan 8.280 nan 0.000 0.543 61 P HA -0.089 nan 4.420 nan 0.000 0.218 61 P C -0.225 176.997 177.300 -0.129 0.000 1.146 61 P CA 1.452 64.333 63.100 -0.365 0.000 0.813 61 P CB 0.190 31.627 31.700 -0.439 0.000 0.778 62 N N -1.334 117.426 118.700 0.100 0.000 2.273 62 N HA 0.216 4.959 4.740 0.006 0.000 0.231 62 N C -0.228 175.309 175.510 0.045 0.000 1.134 62 N CA -0.031 53.071 53.050 0.086 0.000 0.856 62 N CB 0.161 38.700 38.487 0.088 0.000 1.068 62 N HN 0.135 nan 8.380 nan 0.000 0.510 63 I N 0.775 121.366 120.570 0.035 0.000 2.436 63 I HA 0.238 4.412 4.170 0.006 0.000 0.289 63 I C -0.262 175.881 176.117 0.045 0.000 1.010 63 I CA -1.154 60.163 61.300 0.028 0.000 1.098 63 I CB 2.180 40.176 38.000 -0.007 0.000 1.266 63 I HN -0.229 nan 8.210 nan 0.000 0.434 64 V N 6.480 126.432 119.914 0.064 0.000 2.509 64 V HA -0.062 4.062 4.120 0.006 0.000 0.297 64 V C 0.739 176.956 176.094 0.203 0.000 1.014 64 V CA 0.068 62.418 62.300 0.084 0.000 1.127 64 V CB 0.243 32.070 31.823 0.008 0.000 0.925 64 V HN 0.666 nan 8.190 nan 0.000 0.480 65 K N 4.541 125.044 120.400 0.172 0.000 2.412 65 K HA 0.151 4.475 4.320 0.006 0.000 0.281 65 K C -0.398 176.346 176.600 0.240 0.000 1.027 65 K CA -0.650 55.736 56.287 0.165 0.000 0.989 65 K CB 0.473 33.022 32.500 0.082 0.000 0.935 65 K HN 0.518 nan 8.250 nan 0.000 0.475 66 L N 6.655 127.956 121.223 0.130 0.000 2.295 66 L HA 0.117 4.461 4.340 0.006 0.000 0.288 66 L C 0.135 176.925 176.870 -0.133 0.000 1.079 66 L CA 0.083 54.816 54.840 -0.178 0.000 0.830 66 L CB 0.557 42.515 42.059 -0.168 0.000 1.200 66 L HN 0.773 nan 8.230 nan 0.000 0.438 67 L N 3.379 124.519 121.223 -0.139 0.000 2.068 67 L HA 0.216 4.559 4.340 0.006 0.000 0.204 67 L C 0.538 177.376 176.870 -0.054 0.000 1.076 67 L CA 1.133 55.944 54.840 -0.048 0.000 0.753 67 L CB -0.497 41.571 42.059 0.014 0.000 0.910 67 L HN 0.631 nan 8.230 nan 0.000 0.439 68 D N -2.305 118.031 120.400 -0.106 0.000 2.654 68 D HA 0.367 5.011 4.640 0.006 0.000 0.231 68 D C -1.393 174.848 176.300 -0.098 0.000 1.239 68 D CA -0.264 53.702 54.000 -0.058 0.000 0.790 68 D CB 3.207 44.024 40.800 0.028 0.000 1.480 68 D HN -0.402 nan 8.370 nan 0.000 0.442 69 V N 2.531 122.421 119.914 -0.040 0.000 2.304 69 V HA 0.392 4.515 4.120 0.006 0.000 0.278 69 V C 0.146 176.270 176.094 0.050 0.000 1.018 69 V CA -0.517 61.771 62.300 -0.020 0.000 0.814 69 V CB 0.993 32.806 31.823 -0.016 0.000 1.021 69 V HN 0.360 nan 8.190 nan 0.000 0.440 70 I N 4.847 125.469 120.570 0.086 0.000 2.291 70 I HA 0.345 4.519 4.170 0.006 0.000 0.290 70 I C 0.116 176.373 176.117 0.234 0.000 1.050 70 I CA -0.168 61.224 61.300 0.154 0.000 1.245 70 I CB 0.467 38.560 38.000 0.155 0.000 1.405 70 I HN 0.634 nan 8.210 nan 0.000 0.478 71 H N 6.066 125.181 119.070 0.076 0.000 2.673 71 H HA 0.473 5.033 4.556 0.006 0.000 0.293 71 H C -1.128 174.238 175.328 0.063 0.000 1.065 71 H CA -0.285 55.796 56.048 0.055 0.000 1.236 71 H CB 0.846 30.626 29.762 0.029 0.000 1.389 71 H HN 0.523 nan 8.280 nan 0.000 0.481 72 T N 3.323 117.936 114.554 0.098 0.000 2.900 72 T HA 0.047 4.401 4.350 0.006 0.000 0.303 72 T C -0.049 174.664 174.700 0.022 0.000 1.142 72 T CA -0.785 61.316 62.100 0.001 0.000 1.007 72 T CB 1.881 70.791 68.868 0.069 0.000 1.156 72 T HN 0.828 nan 8.240 nan 0.000 0.490 73 E N 1.660 121.846 120.200 -0.023 0.000 2.539 73 E HA -0.268 4.086 4.350 0.006 0.000 0.253 73 E C -0.610 175.994 176.600 0.007 0.000 1.145 73 E CA 0.756 57.158 56.400 0.003 0.000 0.738 73 E CB -1.369 28.359 29.700 0.047 0.000 1.308 73 E HN 0.750 nan 8.360 nan 0.000 0.409 74 N N 0.112 118.790 118.700 -0.037 0.000 2.696 74 N HA -0.197 4.547 4.740 0.006 0.000 0.256 74 N C -1.513 174.056 175.510 0.099 0.000 1.031 74 N CA 1.780 54.862 53.050 0.052 0.000 0.730 74 N CB -0.186 38.324 38.487 0.038 0.000 0.894 74 N HN 0.273 nan 8.380 nan 0.000 0.544 75 K N 0.027 120.514 120.400 0.145 0.000 2.532 75 K HA 0.498 4.822 4.320 0.006 0.000 0.265 75 K C -0.730 175.850 176.600 -0.034 0.000 0.948 75 K CA -0.515 55.759 56.287 -0.021 0.000 0.842 75 K CB 2.050 34.490 32.500 -0.100 0.000 1.392 75 K HN 0.091 nan 8.250 nan 0.000 0.436 76 L N 2.422 123.469 121.223 -0.293 0.000 2.322 76 L HA 0.493 4.837 4.340 0.006 0.000 0.281 76 L C -1.366 175.234 176.870 -0.450 0.000 1.014 76 L CA -0.884 53.794 54.840 -0.270 0.000 0.815 76 L CB 0.909 42.809 42.059 -0.264 0.000 1.247 76 L HN 0.528 nan 8.230 nan 0.000 0.421 77 Y N 4.240 124.514 120.300 -0.044 0.000 2.373 77 Y HA 0.474 5.028 4.550 0.006 0.000 0.336 77 Y C -0.429 175.417 175.900 -0.090 0.000 0.979 77 Y CA -0.573 57.484 58.100 -0.071 0.000 1.080 77 Y CB 1.939 40.345 38.460 -0.090 0.000 1.190 77 Y HN 0.310 nan 8.280 nan 0.000 0.446 78 L N 4.389 125.653 121.223 0.068 0.000 2.296 78 L HA 0.663 5.007 4.340 0.006 0.000 0.286 78 L C -0.841 175.943 176.870 -0.144 0.000 1.023 78 L CA -1.160 53.629 54.840 -0.085 0.000 0.812 78 L CB 1.471 43.527 42.059 -0.005 0.000 1.223 78 L HN 0.311 nan 8.230 nan 0.000 0.421 79 V N 3.637 123.376 119.914 -0.291 0.000 2.347 79 V HA 0.416 4.540 4.120 0.006 0.000 0.280 79 V C -0.326 175.606 176.094 -0.270 0.000 1.021 79 V CA -0.307 61.869 62.300 -0.207 0.000 0.847 79 V CB 0.945 32.669 31.823 -0.163 0.000 0.990 79 V HN 0.388 nan 8.190 nan 0.000 0.444 80 F N 1.577 121.556 119.950 0.048 0.000 2.541 80 F HA 0.456 4.987 4.527 0.006 0.000 0.331 80 F C 0.679 176.534 175.800 0.090 0.000 1.057 80 F CA -0.912 57.128 58.000 0.067 0.000 0.975 80 F CB 1.271 40.311 39.000 0.066 0.000 1.246 80 F HN 0.510 nan 8.300 nan 0.000 0.484 81 E N 1.480 121.868 120.200 0.314 0.000 2.413 81 E HA 0.016 4.370 4.350 0.006 0.000 0.263 81 E C -1.419 175.317 176.600 0.227 0.000 1.015 81 E CA -0.207 56.322 56.400 0.215 0.000 0.916 81 E CB 0.569 30.359 29.700 0.150 0.000 0.947 81 E HN 0.462 nan 8.360 nan 0.000 0.440 82 F N 4.732 124.711 119.950 0.049 0.000 2.408 82 F HA 0.422 4.953 4.527 0.007 0.000 0.344 82 F C -1.343 174.426 175.800 -0.052 0.000 1.112 82 F CA -0.672 57.320 58.000 -0.014 0.000 1.096 82 F CB 0.636 39.603 39.000 -0.056 0.000 1.129 82 F HN 0.364 nan 8.300 nan 0.000 0.486 83 L N 5.976 126.647 121.223 -0.920 0.000 2.386 83 L HA 0.321 4.665 4.340 0.006 0.000 0.271 83 L C 0.346 176.564 176.870 -1.086 0.000 0.993 83 L CA -0.461 53.970 54.840 -0.682 0.000 0.819 83 L CB 1.894 43.761 42.059 -0.320 0.000 1.294 83 L HN 0.627 nan 8.230 nan 0.000 0.414 84 H N -0.109 118.603 119.070 -0.597 0.000 2.521 84 H HA 0.072 4.632 4.556 0.006 0.000 0.286 84 H C 0.148 175.362 175.328 -0.190 0.000 1.034 84 H CA 0.800 56.646 56.048 -0.335 0.000 1.278 84 H CB 0.202 29.939 29.762 -0.041 0.000 1.386 84 H HN 0.512 nan 8.280 nan 0.000 0.567 85 Q N 0.406 120.148 119.800 -0.097 0.000 2.522 85 Q HA 0.204 4.547 4.340 0.006 0.000 0.285 85 Q C -1.756 174.189 176.000 -0.092 0.000 0.982 85 Q CA -0.995 54.779 55.803 -0.049 0.000 0.805 85 Q CB 1.850 30.606 28.738 0.030 0.000 1.457 85 Q HN 0.286 nan 8.270 nan 0.000 0.394 86 D N 0.876 121.246 120.400 -0.050 0.000 2.326 86 D HA 0.222 4.865 4.640 0.006 0.000 0.248 86 D C 0.561 176.861 176.300 -0.000 0.000 1.001 86 D CA -0.751 53.209 54.000 -0.066 0.000 0.961 86 D CB 0.926 41.687 40.800 -0.066 0.000 1.183 86 D HN 0.453 nan 8.370 nan 0.000 0.502 87 L N 0.458 121.665 121.223 -0.027 0.000 2.131 87 L HA -0.059 4.285 4.340 0.006 0.000 0.210 87 L C 2.027 178.976 176.870 0.131 0.000 1.092 87 L CA 1.803 56.686 54.840 0.071 0.000 0.759 87 L CB -0.707 41.349 42.059 -0.006 0.000 0.903 87 L HN 0.654 nan 8.230 nan 0.000 0.435 88 K N -0.420 120.016 120.400 0.060 0.000 2.002 88 K HA -0.219 4.105 4.320 0.006 0.000 0.209 88 K C 2.109 178.764 176.600 0.092 0.000 1.048 88 K CA 1.747 58.075 56.287 0.069 0.000 0.930 88 K CB -0.051 32.466 32.500 0.028 0.000 0.714 88 K HN 0.298 nan 8.250 nan 0.000 0.438 89 K N -0.340 120.116 120.400 0.094 0.000 2.097 89 K HA -0.154 4.170 4.320 0.006 0.000 0.206 89 K C 2.038 178.731 176.600 0.155 0.000 1.049 89 K CA 1.387 57.736 56.287 0.104 0.000 0.933 89 K CB -0.262 32.296 32.500 0.096 0.000 0.717 89 K HN 0.121 nan 8.250 nan 0.000 0.442 90 F N 1.761 121.735 119.950 0.041 0.000 2.134 90 F HA -0.125 4.406 4.527 0.006 0.000 0.299 90 F C 2.037 177.881 175.800 0.073 0.000 1.097 90 F CA 1.419 59.458 58.000 0.066 0.000 1.264 90 F CB -0.125 38.927 39.000 0.087 0.000 1.001 90 F HN -0.079 nan 8.300 nan 0.000 0.479 91 M N -0.294 119.346 119.600 0.067 0.000 2.117 91 M HA -0.208 4.276 4.480 0.006 0.000 0.262 91 M C 1.771 178.039 176.300 -0.054 0.000 1.065 91 M CA 1.749 57.037 55.300 -0.021 0.000 1.114 91 M CB -0.625 32.023 32.600 0.080 0.000 1.361 91 M HN -0.011 nan 8.290 nan 0.000 0.408 92 D N 0.723 121.122 120.400 -0.001 0.000 2.144 92 D HA -0.096 4.548 4.640 0.006 0.000 0.199 92 D C 1.943 178.220 176.300 -0.038 0.000 0.984 92 D CA 1.611 55.610 54.000 -0.002 0.000 0.834 92 D CB -0.178 40.639 40.800 0.028 0.000 0.955 92 D HN 0.353 nan 8.370 nan 0.000 0.465 93 A N 0.089 122.872 122.820 -0.061 0.000 2.066 93 A HA -0.023 4.301 4.320 0.006 0.000 0.218 93 A C 1.914 179.406 177.584 -0.154 0.000 1.157 93 A CA 0.870 52.859 52.037 -0.079 0.000 0.670 93 A CB 0.080 19.056 19.000 -0.040 0.000 0.804 93 A HN 0.097 nan 8.150 nan 0.000 0.453 94 S N -0.473 115.083 115.700 -0.241 0.000 2.574 94 S HA 0.454 4.928 4.470 0.006 0.000 0.242 94 S C 1.582 176.098 174.600 -0.141 0.000 0.982 94 S CA 0.237 58.288 58.200 -0.248 0.000 0.977 94 S CB 0.393 63.333 63.200 -0.433 0.000 0.814 94 S HN 0.682 nan 8.310 nan 0.000 0.464 95 A N 2.124 124.887 122.820 -0.095 0.000 1.865 95 A HA -0.043 4.280 4.320 0.006 0.000 0.217 95 A C 1.921 179.473 177.584 -0.053 0.000 1.191 95 A CA 1.231 53.232 52.037 -0.059 0.000 0.623 95 A CB -0.708 18.270 19.000 -0.038 0.000 0.826 95 A HN 0.509 nan 8.150 nan 0.000 0.444 96 L N -0.478 120.714 121.223 -0.052 0.000 2.079 96 L HA -0.172 4.172 4.340 0.006 0.000 0.210 96 L C 2.718 179.560 176.870 -0.045 0.000 1.081 96 L CA 1.965 56.779 54.840 -0.043 0.000 0.752 96 L CB -0.606 41.430 42.059 -0.040 0.000 0.896 96 L HN 0.736 nan 8.230 nan 0.000 0.433 97 T N -4.576 109.944 114.554 -0.056 0.000 2.955 97 T HA 0.387 4.741 4.350 0.006 0.000 0.251 97 T C 0.917 175.587 174.700 -0.050 0.000 1.002 97 T CA 0.308 62.378 62.100 -0.049 0.000 0.970 97 T CB 0.744 69.582 68.868 -0.051 0.000 1.091 97 T HN 0.410 nan 8.240 nan 0.000 0.495 98 G N 1.737 110.498 108.800 -0.066 0.000 2.728 98 G HA2 -0.087 3.877 3.960 0.006 0.000 0.686 98 G HA3 -0.087 3.877 3.960 0.006 0.000 0.686 98 G C -0.505 174.361 174.900 -0.057 0.000 1.337 98 G CA -0.621 44.444 45.100 -0.057 0.000 0.861 98 G HN 0.690 nan 8.290 nan 0.000 0.597 99 I N 2.984 123.528 120.570 -0.043 0.000 2.668 99 I HA 0.116 4.290 4.170 0.006 0.000 0.285 99 I C -1.396 174.739 176.117 0.030 0.000 1.168 99 I CA -1.172 60.129 61.300 0.002 0.000 1.424 99 I CB 0.530 38.595 38.000 0.108 0.000 1.377 99 I HN 0.259 nan 8.210 nan 0.000 0.560 100 P HA -0.073 nan 4.420 nan 0.000 0.266 100 P C 0.564 177.880 177.300 0.027 0.000 1.195 100 P CA -0.270 62.841 63.100 0.018 0.000 0.768 100 P CB 0.598 32.305 31.700 0.012 0.000 0.838 101 L N 7.106 128.351 121.223 0.037 0.000 2.043 101 L HA -0.131 4.213 4.340 0.006 0.000 0.212 101 L C -0.932 175.955 176.870 0.027 0.000 1.075 101 L CA 2.582 57.461 54.840 0.066 0.000 0.752 101 L CB -2.027 40.073 42.059 0.068 0.000 0.891 101 L HN 0.414 nan 8.230 nan 0.000 0.432 102 P HA -0.175 nan 4.420 nan 0.000 0.216 102 P C 1.881 179.132 177.300 -0.081 0.000 1.150 102 P CA 1.162 64.228 63.100 -0.058 0.000 0.837 102 P CB -0.063 31.605 31.700 -0.054 0.000 0.786 103 L N -1.160 120.002 121.223 -0.103 0.000 2.179 103 L HA -0.026 4.318 4.340 0.006 0.000 0.208 103 L C 2.089 178.793 176.870 -0.278 0.000 1.096 103 L CA 1.442 56.123 54.840 -0.266 0.000 0.779 103 L CB -0.983 40.911 42.059 -0.274 0.000 0.922 103 L HN -0.121 nan 8.230 nan 0.000 0.443 104 I N -0.466 120.084 120.570 -0.032 0.000 2.179 104 I HA -0.335 3.839 4.170 0.006 0.000 0.242 104 I C 2.524 178.756 176.117 0.191 0.000 1.088 104 I CA 1.561 62.950 61.300 0.147 0.000 1.357 104 I CB -0.353 37.800 38.000 0.255 0.000 1.051 104 I HN 0.280 nan 8.210 nan 0.000 0.409 105 K N 0.561 121.043 120.400 0.136 0.000 2.063 105 K HA -0.231 4.093 4.320 0.006 0.000 0.208 105 K C 2.366 179.095 176.600 0.215 0.000 1.048 105 K CA 1.909 58.274 56.287 0.129 0.000 0.928 105 K CB -0.141 32.259 32.500 -0.166 0.000 0.713 105 K HN 0.153 nan 8.250 nan 0.000 0.442 106 S N -0.548 115.205 115.700 0.088 0.000 2.356 106 S HA -0.167 4.307 4.470 0.006 0.000 0.223 106 S C 1.934 176.711 174.600 0.295 0.000 1.032 106 S CA 1.047 59.327 58.200 0.134 0.000 1.005 106 S CB -0.409 62.793 63.200 0.004 0.000 0.867 106 S HN 0.396 nan 8.310 nan 0.000 0.449 107 Y N 1.161 121.533 120.300 0.120 0.000 2.145 107 Y HA -0.005 4.548 4.550 0.006 0.000 0.286 107 Y C 2.364 178.313 175.900 0.083 0.000 1.145 107 Y CA 0.664 58.815 58.100 0.084 0.000 1.148 107 Y CB -1.351 37.159 38.460 0.083 0.000 0.981 107 Y HN 0.310 nan 8.280 nan 0.000 0.507 108 L N -0.771 120.630 121.223 0.296 0.000 2.046 108 L HA -0.216 4.128 4.340 0.006 0.000 0.208 108 L C 2.255 179.204 176.870 0.132 0.000 1.077 108 L CA 1.497 56.447 54.840 0.184 0.000 0.747 108 L CB -1.169 40.961 42.059 0.119 0.000 0.896 108 L HN 0.131 nan 8.230 nan 0.000 0.432 109 F N 0.223 120.137 119.950 -0.059 0.000 2.102 109 F HA -0.252 4.278 4.527 0.005 0.000 0.298 109 F C 2.480 178.135 175.800 -0.242 0.000 1.105 109 F CA 2.051 59.770 58.000 -0.468 0.000 1.239 109 F CB -0.391 38.367 39.000 -0.403 0.000 0.991 109 F HN 0.231 nan 8.300 nan 0.000 0.474 110 Q N -0.532 119.236 119.800 -0.054 0.000 2.079 110 Q HA -0.171 4.173 4.340 0.006 0.000 0.200 110 Q C 2.135 178.055 176.000 -0.134 0.000 0.974 110 Q CA 1.301 57.031 55.803 -0.121 0.000 0.840 110 Q CB -0.332 28.424 28.738 0.030 0.000 0.898 110 Q HN 0.316 nan 8.270 nan 0.000 0.430 111 L N 0.403 121.582 121.223 -0.074 0.000 2.046 111 L HA -0.173 4.171 4.340 0.006 0.000 0.208 111 L C 2.094 178.896 176.870 -0.113 0.000 1.077 111 L CA 1.596 56.392 54.840 -0.072 0.000 0.747 111 L CB -0.827 41.215 42.059 -0.030 0.000 0.896 111 L HN 0.244 nan 8.230 nan 0.000 0.432 112 L N -1.417 119.716 121.223 -0.151 0.000 2.083 112 L HA -0.240 4.104 4.340 0.006 0.000 0.209 112 L C 2.586 179.311 176.870 -0.242 0.000 1.083 112 L CA 0.993 55.731 54.840 -0.169 0.000 0.752 112 L CB -0.381 41.569 42.059 -0.181 0.000 0.899 112 L HN 0.367 nan 8.230 nan 0.000 0.433 113 Q N -0.502 119.097 119.800 -0.334 0.000 2.084 113 Q HA -0.161 4.183 4.340 0.006 0.000 0.202 113 Q C 2.306 178.079 176.000 -0.379 0.000 0.978 113 Q CA 1.460 57.070 55.803 -0.322 0.000 0.844 113 Q CB -0.393 28.166 28.738 -0.299 0.000 0.898 113 Q HN 0.621 nan 8.270 nan 0.000 0.426 114 G N 0.641 109.239 108.800 -0.336 0.000 2.421 114 G HA2 -0.232 3.732 3.960 0.006 0.000 0.216 114 G HA3 -0.232 3.732 3.960 0.006 0.000 0.216 114 G C 1.299 175.982 174.900 -0.361 0.000 1.171 114 G CA 0.566 45.423 45.100 -0.405 0.000 0.775 114 G HN 0.122 nan 8.290 nan 0.000 0.543 115 L N 1.403 122.462 121.223 -0.273 0.000 2.017 115 L HA 0.083 4.427 4.340 0.006 0.000 0.208 115 L C 3.308 179.877 176.870 -0.502 0.000 1.073 115 L CA 1.731 56.314 54.840 -0.427 0.000 0.745 115 L CB -0.883 40.979 42.059 -0.328 0.000 0.894 115 L HN 0.276 nan 8.230 nan 0.000 0.432 116 A N -1.039 121.627 122.820 -0.256 0.000 1.908 116 A HA -0.295 4.029 4.320 0.006 0.000 0.218 116 A C 2.291 179.825 177.584 -0.083 0.000 1.181 116 A CA 1.948 53.919 52.037 -0.109 0.000 0.627 116 A CB -1.010 17.944 19.000 -0.078 0.000 0.818 116 A HN 0.402 nan 8.150 nan 0.000 0.445 117 F N 0.518 120.283 119.950 -0.307 0.000 2.051 117 F HA -0.231 4.300 4.527 0.006 0.000 0.296 117 F C 2.518 178.247 175.800 -0.120 0.000 1.122 117 F CA 1.810 59.666 58.000 -0.240 0.000 1.201 117 F CB -0.829 37.851 39.000 -0.533 0.000 0.978 117 F HN 0.298 nan 8.300 nan 0.000 0.472 118 C N 0.184 119.255 119.300 -0.381 0.000 2.425 118 C HA -0.181 4.283 4.460 0.006 0.000 0.277 118 C C 2.675 177.641 174.990 -0.039 0.000 1.280 118 C CA 1.085 59.861 59.018 -0.404 0.000 1.744 118 C CB -1.690 25.576 27.740 -0.791 0.000 1.989 118 C HN 0.531 nan 8.230 nan 0.000 0.491 119 H N 1.185 120.224 119.070 -0.052 0.000 2.423 119 H HA -0.063 4.496 4.556 0.006 0.000 0.297 119 H C 2.513 177.821 175.328 -0.034 0.000 1.075 119 H CA 1.845 57.905 56.048 0.021 0.000 1.342 119 H CB -0.653 29.142 29.762 0.055 0.000 1.395 119 H HN 0.623 nan 8.280 nan 0.000 0.530 120 S N -0.152 115.566 115.700 0.030 0.000 2.481 120 S HA -0.118 4.356 4.470 0.006 0.000 0.231 120 S C 1.219 175.686 174.600 -0.221 0.000 0.996 120 S CA 0.816 58.965 58.200 -0.086 0.000 0.942 120 S CB -0.249 62.878 63.200 -0.122 0.000 0.768 120 S HN 0.462 nan 8.310 nan 0.000 0.520 121 H N 1.235 120.173 119.070 -0.220 0.000 2.520 121 H HA 0.458 5.018 4.556 0.007 0.000 0.284 121 H C 0.293 175.570 175.328 -0.084 0.000 1.037 121 H CA -0.142 55.789 56.048 -0.195 0.000 1.168 121 H CB 0.086 29.656 29.762 -0.319 0.000 1.497 121 H HN 0.335 nan 8.280 nan 0.000 0.547 122 R N -0.929 119.596 120.500 0.042 0.000 3.651 122 R HA -0.116 4.228 4.340 0.006 0.000 0.292 122 R C -1.055 175.310 176.300 0.108 0.000 1.161 122 R CA 0.450 56.585 56.100 0.057 0.000 0.787 122 R CB -2.411 27.902 30.300 0.021 0.000 1.249 122 R HN 0.034 nan 8.270 nan 0.000 0.476 123 V N 1.917 121.932 119.914 0.169 0.000 2.417 123 V HA 0.572 4.696 4.120 0.006 0.000 0.291 123 V C 0.144 176.527 176.094 0.482 0.000 1.024 123 V CA -0.843 61.602 62.300 0.243 0.000 0.861 123 V CB 1.535 33.467 31.823 0.182 0.000 0.985 123 V HN 0.221 nan 8.190 nan 0.000 0.436 124 L N 1.368 122.846 121.223 0.426 0.000 2.279 124 L HA 0.693 5.037 4.340 0.006 0.000 0.262 124 L C 0.748 177.660 176.870 0.071 0.000 1.019 124 L CA -0.365 54.751 54.840 0.459 0.000 0.823 124 L CB 0.899 43.096 42.059 0.231 0.000 1.358 124 L HN 0.485 nan 8.230 nan 0.000 0.432 125 H N -0.357 118.437 119.070 -0.460 0.000 2.320 125 H HA 0.250 4.810 4.556 0.006 0.000 0.309 125 H C 1.227 176.373 175.328 -0.305 0.000 1.057 125 H CA 1.379 56.953 56.048 -0.789 0.000 1.374 125 H CB 0.358 29.475 29.762 -1.074 0.000 1.421 125 H HN 0.700 nan 8.280 nan 0.000 0.532 126 R N -0.088 120.423 120.500 0.019 0.000 3.590 126 R HA -0.181 4.163 4.340 0.006 0.000 0.463 126 R C -0.950 175.367 176.300 0.029 0.000 0.657 126 R CA 1.547 57.621 56.100 -0.042 0.000 1.512 126 R CB -1.983 28.228 30.300 -0.149 0.000 2.154 126 R HN 0.562 nan 8.270 nan 0.000 0.409 127 D N 0.501 121.056 120.400 0.258 0.000 2.992 127 D HA 0.303 4.947 4.640 0.006 0.000 0.372 127 D C -0.270 175.991 176.300 -0.065 0.000 1.374 127 D CA -0.234 53.855 54.000 0.148 0.000 0.769 127 D CB 0.149 41.026 40.800 0.128 0.000 1.215 127 D HN 0.185 nan 8.370 nan 0.000 0.473 128 L N 1.887 122.935 121.223 -0.291 0.000 2.410 128 L HA 0.291 4.635 4.340 0.006 0.000 0.273 128 L C 0.503 177.168 176.870 -0.342 0.000 1.152 128 L CA 0.410 54.944 54.840 -0.509 0.000 0.855 128 L CB 0.526 42.362 42.059 -0.372 0.000 1.129 128 L HN 0.201 nan 8.230 nan 0.000 0.463 129 K N 2.351 122.489 120.400 -0.437 0.000 2.597 129 K HA 0.397 4.721 4.320 0.006 0.000 0.282 129 K C -2.806 173.522 176.600 -0.455 0.000 0.975 129 K CA -1.542 54.366 56.287 -0.632 0.000 0.867 129 K CB 1.567 33.869 32.500 -0.329 0.000 1.465 129 K HN -0.060 nan 8.250 nan 0.000 0.417 130 P HA -0.256 nan 4.420 nan 0.000 0.217 130 P C 1.229 178.443 177.300 -0.145 0.000 1.148 130 P CA 1.380 64.355 63.100 -0.208 0.000 0.834 130 P CB 0.190 31.836 31.700 -0.090 0.000 0.783 131 Q N 0.020 119.735 119.800 -0.141 0.000 2.170 131 Q HA -0.183 4.160 4.340 0.006 0.000 0.203 131 Q C 0.650 176.578 176.000 -0.119 0.000 0.976 131 Q CA 1.648 57.388 55.803 -0.107 0.000 0.858 131 Q CB -0.345 28.334 28.738 -0.098 0.000 0.907 131 Q HN 0.329 nan 8.270 nan 0.000 0.433 132 N N -0.652 117.959 118.700 -0.148 0.000 2.320 132 N HA 0.130 4.874 4.740 0.006 0.000 0.237 132 N C -1.257 174.166 175.510 -0.145 0.000 1.129 132 N CA -0.054 52.916 53.050 -0.133 0.000 0.854 132 N CB 0.487 38.921 38.487 -0.088 0.000 1.083 132 N HN 0.004 nan 8.380 nan 0.000 0.504 133 L N 1.210 122.337 121.223 -0.160 0.000 2.294 133 L HA 0.481 4.825 4.340 0.006 0.000 0.283 133 L C -0.572 176.188 176.870 -0.184 0.000 1.015 133 L CA -0.632 54.106 54.840 -0.171 0.000 0.831 133 L CB 1.167 43.115 42.059 -0.184 0.000 1.217 133 L HN 0.181 nan 8.230 nan 0.000 0.420 134 L N 5.038 126.149 121.223 -0.187 0.000 2.322 134 L HA 0.683 5.026 4.340 0.006 0.000 0.279 134 L C -0.013 176.712 176.870 -0.242 0.000 1.036 134 L CA -0.748 53.972 54.840 -0.201 0.000 0.807 134 L CB 1.705 43.650 42.059 -0.189 0.000 1.226 134 L HN 0.523 nan 8.230 nan 0.000 0.433 135 I N -0.230 120.192 120.570 -0.247 0.000 2.785 135 I HA 0.645 4.819 4.170 0.006 0.000 0.302 135 I C -1.055 174.962 176.117 -0.167 0.000 1.069 135 I CA -0.732 60.408 61.300 -0.267 0.000 1.045 135 I CB 2.263 40.023 38.000 -0.399 0.000 1.236 135 I HN 0.634 nan 8.210 nan 0.000 0.429 136 N N 0.666 119.295 118.700 -0.120 0.000 2.545 136 N HA 0.352 5.095 4.740 0.006 0.000 0.289 136 N C 0.483 175.950 175.510 -0.072 0.000 1.279 136 N CA -0.216 52.796 53.050 -0.063 0.000 0.824 136 N CB 0.909 39.382 38.487 -0.024 0.000 1.395 136 N HN 0.730 nan 8.380 nan 0.000 0.526 137 T N -3.554 110.957 114.554 -0.073 0.000 3.113 137 T HA 0.006 4.360 4.350 0.006 0.000 0.263 137 T C 0.465 175.129 174.700 -0.060 0.000 1.143 137 T CA 0.912 62.964 62.100 -0.081 0.000 1.090 137 T CB -0.481 68.324 68.868 -0.105 0.000 0.922 137 T HN 0.658 nan 8.240 nan 0.000 0.521 138 E N 0.649 120.826 120.200 -0.038 0.000 2.479 138 E HA 0.376 4.729 4.350 0.006 0.000 0.193 138 E C 1.427 178.025 176.600 -0.003 0.000 1.049 138 E CA 0.073 56.459 56.400 -0.024 0.000 0.870 138 E CB 0.040 29.729 29.700 -0.018 0.000 0.944 138 E HN 0.625 nan 8.360 nan 0.000 0.492 139 G N 0.903 109.711 108.800 0.014 0.000 2.157 139 G HA2 -0.268 3.696 3.960 0.006 0.000 0.239 139 G HA3 -0.268 3.696 3.960 0.006 0.000 0.239 139 G C 0.262 175.252 174.900 0.149 0.000 0.982 139 G CA -0.027 45.117 45.100 0.074 0.000 0.650 139 G HN 0.439 nan 8.290 nan 0.000 0.527 140 A N -0.465 122.394 122.820 0.066 0.000 2.279 140 A HA 0.895 5.219 4.320 0.006 0.000 0.303 140 A C -0.113 177.428 177.584 -0.071 0.000 1.108 140 A CA -0.104 51.950 52.037 0.029 0.000 0.830 140 A CB 1.231 20.220 19.000 -0.017 0.000 1.106 140 A HN 1.416 nan 8.150 nan 0.000 0.493 141 I N 0.162 120.651 120.570 -0.135 0.000 2.619 141 I HA 0.521 4.695 4.170 0.006 0.000 0.292 141 I C -1.056 174.960 176.117 -0.169 0.000 1.100 141 I CA -0.521 60.597 61.300 -0.303 0.000 1.043 141 I CB 1.833 39.461 38.000 -0.621 0.000 1.239 141 I HN 0.708 nan 8.210 nan 0.000 0.420 142 K N 6.810 127.115 120.400 -0.158 0.000 2.426 142 K HA 0.542 4.866 4.320 0.006 0.000 0.251 142 K C -1.619 174.942 176.600 -0.066 0.000 0.941 142 K CA -0.849 55.387 56.287 -0.085 0.000 0.808 142 K CB 2.581 35.044 32.500 -0.063 0.000 1.265 142 K HN 0.391 nan 8.250 nan 0.000 0.432 143 L N 2.160 123.389 121.223 0.009 0.000 2.290 143 L HA 0.371 4.715 4.340 0.006 0.000 0.284 143 L C 0.090 177.030 176.870 0.116 0.000 1.078 143 L CA -0.054 54.837 54.840 0.085 0.000 0.815 143 L CB 1.223 43.446 42.059 0.274 0.000 1.162 143 L HN 0.709 nan 8.230 nan 0.000 0.435 144 A N 1.725 124.571 122.820 0.043 0.000 2.306 144 A HA 0.586 4.910 4.320 0.006 0.000 0.330 144 A C 0.169 177.788 177.584 0.060 0.000 1.146 144 A CA -0.443 51.563 52.037 -0.051 0.000 0.827 144 A CB 0.506 19.402 19.000 -0.173 0.000 1.178 144 A HN 0.833 nan 8.150 nan 0.000 0.490 145 D N -1.276 119.037 120.400 -0.146 0.000 2.945 145 D HA -0.167 4.477 4.640 0.006 0.000 0.225 145 D C -0.438 175.787 176.300 -0.126 0.000 1.158 145 D CA 1.163 55.121 54.000 -0.070 0.000 0.805 145 D CB -1.724 39.072 40.800 -0.008 0.000 1.098 145 D HN 0.425 nan 8.370 nan 0.000 0.426 146 F N 0.710 120.614 119.950 -0.075 0.000 2.572 146 F HA 0.364 4.895 4.527 0.006 0.000 0.370 146 F C 1.931 177.662 175.800 -0.114 0.000 1.103 146 F CA 1.860 59.785 58.000 -0.126 0.000 1.286 146 F CB 0.739 39.790 39.000 0.084 0.000 1.105 146 F HN 0.188 nan 8.300 nan 0.000 0.583 147 G N 3.820 112.608 108.800 -0.021 0.000 2.184 147 G HA2 -0.330 3.634 3.960 0.006 0.000 0.264 147 G HA3 -0.330 3.634 3.960 0.006 0.000 0.264 147 G C 0.831 175.679 174.900 -0.087 0.000 0.975 147 G CA 0.478 45.600 45.100 0.037 0.000 0.642 147 G HN 0.573 nan 8.290 nan 0.000 0.536 148 L N 0.810 121.969 121.223 -0.106 0.000 2.156 148 L HA 0.393 4.737 4.340 0.006 0.000 0.208 148 L C 3.175 179.981 176.870 -0.107 0.000 1.095 148 L CA 2.474 57.255 54.840 -0.099 0.000 0.770 148 L CB -1.155 41.019 42.059 0.191 0.000 0.914 148 L HN 0.487 nan 8.230 nan 0.000 0.439 149 A N -0.449 122.355 122.820 -0.026 0.000 1.908 149 A HA -0.271 4.053 4.320 0.006 0.000 0.218 149 A C 2.552 180.129 177.584 -0.011 0.000 1.181 149 A CA 1.987 54.054 52.037 0.050 0.000 0.627 149 A CB -0.558 18.434 19.000 -0.013 0.000 0.818 149 A HN 0.385 nan 8.150 nan 0.000 0.445 150 R N -0.720 119.738 120.500 -0.070 0.000 2.115 150 R HA 0.026 4.370 4.340 0.006 0.000 0.226 150 R C 2.190 178.383 176.300 -0.179 0.000 1.100 150 R CA 1.163 57.230 56.100 -0.056 0.000 0.980 150 R CB -0.292 29.995 30.300 -0.021 0.000 0.875 150 R HN 0.450 nan 8.270 nan 0.000 0.445 151 A N 0.230 122.805 122.820 -0.410 0.000 1.930 151 A HA 0.046 4.369 4.320 0.006 0.000 0.215 151 A C 0.047 177.123 177.584 -0.847 0.000 1.176 151 A CA 0.670 52.239 52.037 -0.779 0.000 0.632 151 A CB 0.141 18.360 19.000 -1.300 0.000 0.819 151 A HN 0.247 nan 8.150 nan 0.000 0.445 152 F N -0.388 119.467 119.950 -0.158 0.000 2.659 152 F HA 0.556 5.087 4.527 0.007 0.000 0.342 152 F C 0.793 176.617 175.800 0.040 0.000 1.168 152 F CA -1.441 56.465 58.000 -0.157 0.000 1.003 152 F CB 0.352 39.039 39.000 -0.523 0.000 1.267 152 F HN 0.125 nan 8.300 nan 0.000 0.463 153 G N 1.145 110.065 108.800 0.199 0.000 2.349 153 G HA2 0.193 4.157 3.960 0.006 0.000 0.232 153 G HA3 0.193 4.157 3.960 0.006 0.000 0.232 153 G C -0.208 174.839 174.900 0.244 0.000 1.240 153 G CA -0.418 44.793 45.100 0.184 0.000 0.870 153 G HN 0.697 nan 8.290 nan 0.000 0.528 154 V N 5.979 125.995 119.914 0.170 0.000 2.415 154 V HA 0.290 4.414 4.120 0.006 0.000 0.267 154 V C -0.940 175.200 176.094 0.077 0.000 1.042 154 V CA -1.622 60.748 62.300 0.117 0.000 1.000 154 V CB 0.473 32.322 31.823 0.044 0.000 1.015 154 V HN 0.766 nan 8.190 nan 0.000 0.478 155 P HA 0.207 nan 4.420 nan 0.000 0.274 155 P C 0.928 178.236 177.300 0.013 0.000 1.246 155 P CA -0.302 62.825 63.100 0.045 0.000 0.795 155 P CB 1.689 33.417 31.700 0.048 0.000 1.006 156 V N 0.493 120.417 119.914 0.016 0.000 2.379 156 V HA -0.094 4.029 4.120 0.006 0.000 0.245 156 V C 1.243 177.333 176.094 -0.008 0.000 1.044 156 V CA 1.728 64.031 62.300 0.005 0.000 1.036 156 V CB -0.784 31.046 31.823 0.012 0.000 0.664 156 V HN 0.558 nan 8.190 nan 0.000 0.453 157 R N -0.444 120.057 120.500 0.001 0.000 2.803 157 R HA 0.530 4.874 4.340 0.006 0.000 0.276 157 R C 0.080 176.366 176.300 -0.024 0.000 0.978 157 R CA -0.093 56.002 56.100 -0.008 0.000 0.939 157 R CB 1.526 31.845 30.300 0.032 0.000 1.179 157 R HN 0.351 nan 8.270 nan 0.000 0.472 158 T N -1.367 113.153 114.554 -0.056 0.000 2.770 158 T HA 0.064 4.417 4.350 0.006 0.000 0.281 158 T C 1.210 175.869 174.700 -0.068 0.000 0.981 158 T CA -0.235 61.846 62.100 -0.032 0.000 0.955 158 T CB 0.212 69.060 68.868 -0.033 0.000 1.060 158 T HN 0.659 nan 8.240 nan 0.000 0.531 159 Y N -0.287 119.900 120.300 -0.189 0.000 2.384 159 Y HA 0.021 4.575 4.550 0.006 0.000 0.289 159 Y C 2.070 177.730 175.900 -0.399 0.000 1.152 159 Y CA 1.072 59.029 58.100 -0.238 0.000 1.258 159 Y CB -1.942 36.424 38.460 -0.157 0.000 0.979 159 Y HN 0.719 nan 8.280 nan 0.000 0.549 160 T N -3.907 110.056 114.554 -0.985 0.000 3.144 160 T HA 0.127 4.481 4.350 0.006 0.000 0.249 160 T C 0.255 174.666 174.700 -0.481 0.000 1.089 160 T CA 0.426 62.023 62.100 -0.838 0.000 0.989 160 T CB -0.637 67.774 68.868 -0.760 0.000 0.992 160 T HN 0.654 nan 8.240 nan 0.000 0.540 161 H N -0.294 118.669 119.070 -0.178 0.000 3.428 161 H HA -0.114 4.446 4.556 0.006 0.000 0.204 161 H C -0.206 175.062 175.328 -0.100 0.000 1.078 161 H CA 0.965 56.949 56.048 -0.106 0.000 1.183 161 H CB -2.068 27.640 29.762 -0.089 0.000 1.132 161 H HN 0.637 nan 8.280 nan 0.000 0.323 162 E N 1.241 121.399 120.200 -0.071 0.000 2.392 162 E HA 0.300 4.654 4.350 0.006 0.000 0.264 162 E C 0.391 176.956 176.600 -0.058 0.000 1.024 162 E CA -0.167 56.191 56.400 -0.070 0.000 0.903 162 E CB 1.341 30.976 29.700 -0.108 0.000 0.963 162 E HN -0.019 nan 8.360 nan 0.000 0.432 163 V N 3.978 123.857 119.914 -0.057 0.000 2.470 163 V HA -0.007 4.116 4.120 0.006 0.000 0.276 163 V C 0.232 176.270 176.094 -0.093 0.000 1.040 163 V CA -0.328 61.937 62.300 -0.059 0.000 1.008 163 V CB 1.038 32.830 31.823 -0.052 0.000 0.990 163 V HN 0.413 nan 8.190 nan 0.000 0.477 164 V N 4.796 124.662 119.914 -0.081 0.000 2.572 164 V HA 0.052 4.176 4.120 0.006 0.000 0.291 164 V C 0.956 176.979 176.094 -0.119 0.000 1.039 164 V CA 0.248 62.489 62.300 -0.098 0.000 1.055 164 V CB 1.282 33.062 31.823 -0.073 0.000 0.969 164 V HN 1.003 nan 8.190 nan 0.000 0.482 165 T N 5.027 119.472 114.554 -0.181 0.000 2.940 165 T HA 0.166 4.520 4.350 0.006 0.000 0.309 165 T C 0.637 175.267 174.700 -0.116 0.000 1.056 165 T CA -0.239 61.687 62.100 -0.290 0.000 1.137 165 T CB 0.234 68.801 68.868 -0.502 0.000 0.976 165 T HN 0.435 nan 8.240 nan 0.000 0.547 166 L N 4.564 125.752 121.223 -0.059 0.000 2.616 166 L HA 0.316 4.660 4.340 0.006 0.000 0.229 166 L C 1.519 178.495 176.870 0.176 0.000 1.110 166 L CA 0.160 55.045 54.840 0.076 0.000 0.884 166 L CB -0.586 41.524 42.059 0.084 0.000 1.115 166 L HN 0.733 nan 8.230 nan 0.000 0.481 167 W N -0.297 120.900 121.300 -0.172 0.000 2.313 167 W HA -0.219 4.444 4.660 0.006 0.000 0.293 167 W C 1.595 177.829 176.519 -0.475 0.000 1.216 167 W CA 0.860 57.963 57.345 -0.402 0.000 1.223 167 W CB -1.254 27.764 29.460 -0.737 0.000 1.138 167 W HN 0.253 nan 8.180 nan 0.000 0.535 168 Y N -0.978 119.547 120.300 0.375 0.000 2.555 168 Y HA 0.280 4.833 4.550 0.006 0.000 0.259 168 Y C 1.195 177.316 175.900 0.369 0.000 1.179 168 Y CA -0.827 57.485 58.100 0.354 0.000 1.230 168 Y CB -0.574 38.015 38.460 0.215 0.000 1.146 168 Y HN -0.294 nan 8.280 nan 0.000 0.526 169 R N 1.924 122.615 120.500 0.318 0.000 2.347 169 R HA 0.525 4.869 4.340 0.006 0.000 0.304 169 R C 0.223 176.498 176.300 -0.041 0.000 1.072 169 R CA -0.210 55.980 56.100 0.150 0.000 0.980 169 R CB 0.413 30.749 30.300 0.061 0.000 0.986 169 R HN 0.249 nan 8.270 nan 0.000 0.448 170 A N 6.571 129.241 122.820 -0.249 0.000 2.483 170 A HA 0.172 4.496 4.320 0.006 0.000 0.238 170 A C -1.500 175.743 177.584 -0.568 0.000 1.070 170 A CA -1.192 50.325 52.037 -0.867 0.000 0.770 170 A CB 0.129 18.892 19.000 -0.395 0.000 1.008 170 A HN 0.755 nan 8.150 nan 0.000 0.497 171 P HA -0.224 nan 4.420 nan 0.000 0.216 171 P C 1.035 178.446 177.300 0.185 0.000 1.150 171 P CA 1.653 64.671 63.100 -0.137 0.000 0.837 171 P CB 0.003 31.745 31.700 0.069 0.000 0.786 172 E N 0.500 120.864 120.200 0.273 0.000 2.204 172 E HA -0.147 4.206 4.350 0.006 0.000 0.195 172 E C 2.170 178.906 176.600 0.228 0.000 0.990 172 E CA 0.989 57.627 56.400 0.397 0.000 0.821 172 E CB -1.130 28.819 29.700 0.415 0.000 0.750 172 E HN 0.318 nan 8.360 nan 0.000 0.477 173 I N 0.388 121.050 120.570 0.153 0.000 2.233 173 I HA -0.214 3.960 4.170 0.006 0.000 0.243 173 I C 2.241 178.423 176.117 0.109 0.000 1.093 173 I CA 0.499 61.902 61.300 0.172 0.000 1.380 173 I CB -0.191 37.855 38.000 0.076 0.000 1.067 173 I HN 0.064 nan 8.210 nan 0.000 0.413 174 L N 0.354 121.608 121.223 0.051 0.000 2.131 174 L HA -0.142 4.202 4.340 0.006 0.000 0.210 174 L C 2.106 179.015 176.870 0.064 0.000 1.092 174 L CA 1.732 56.586 54.840 0.024 0.000 0.759 174 L CB -0.884 41.151 42.059 -0.042 0.000 0.903 174 L HN 0.254 nan 8.230 nan 0.000 0.435 175 L N -1.041 120.251 121.223 0.116 0.000 2.612 175 L HA 0.194 4.538 4.340 0.006 0.000 0.230 175 L C 1.309 178.238 176.870 0.098 0.000 1.140 175 L CA 0.522 55.446 54.840 0.141 0.000 0.896 175 L CB -0.450 41.703 42.059 0.156 0.000 1.065 175 L HN 0.496 nan 8.230 nan 0.000 0.447 176 G N -0.644 108.205 108.800 0.082 0.000 2.141 176 G HA2 -0.296 3.668 3.960 0.006 0.000 0.231 176 G HA3 -0.296 3.668 3.960 0.006 0.000 0.231 176 G C 0.306 175.212 174.900 0.010 0.000 0.984 176 G CA -0.042 45.085 45.100 0.045 0.000 0.660 176 G HN 0.339 nan 8.290 nan 0.000 0.525 177 C N 1.852 121.179 119.300 0.045 0.000 2.651 177 C HA 0.477 4.941 4.460 0.006 0.000 0.410 177 C C 2.178 177.064 174.990 -0.174 0.000 1.372 177 C CA 0.629 59.642 59.018 -0.009 0.000 1.707 177 C CB -0.264 27.537 27.740 0.103 0.000 2.501 177 C HN 0.656 nan 8.230 nan 0.000 0.598 178 K N 3.827 124.002 120.400 -0.374 0.000 2.366 178 K HA 0.002 4.326 4.320 0.006 0.000 0.198 178 K C -0.618 175.388 176.600 -0.990 0.000 1.044 178 K CA 0.866 56.748 56.287 -0.675 0.000 0.973 178 K CB -0.014 32.020 32.500 -0.777 0.000 0.767 178 K HN 0.691 nan 8.250 nan 0.000 0.475 179 Y N 1.028 121.100 120.300 -0.380 0.000 2.328 179 Y HA 0.315 4.868 4.550 0.006 0.000 0.337 179 Y C -0.691 175.034 175.900 -0.291 0.000 0.966 179 Y CA -1.743 56.142 58.100 -0.359 0.000 1.136 179 Y CB 0.724 39.099 38.460 -0.142 0.000 1.170 179 Y HN -0.112 nan 8.280 nan 0.000 0.470 180 Y N 0.846 121.252 120.300 0.177 0.000 2.334 180 Y HA 0.551 5.104 4.550 0.006 0.000 0.328 180 Y C 0.645 176.605 175.900 0.099 0.000 1.130 180 Y CA -1.255 56.916 58.100 0.118 0.000 1.163 180 Y CB 1.419 39.931 38.460 0.086 0.000 1.207 180 Y HN 0.543 nan 8.280 nan 0.000 0.471 181 S N -1.075 114.763 115.700 0.231 0.000 2.704 181 S HA 0.285 4.758 4.470 0.006 0.000 0.305 181 S C 0.938 175.570 174.600 0.053 0.000 1.107 181 S CA -0.145 58.124 58.200 0.114 0.000 0.993 181 S CB 1.164 64.419 63.200 0.091 0.000 1.110 181 S HN 0.750 nan 8.310 nan 0.000 0.534 182 T N -1.546 112.955 114.554 -0.088 0.000 2.946 182 T HA -0.046 4.308 4.350 0.006 0.000 0.271 182 T C 1.853 176.478 174.700 -0.126 0.000 1.104 182 T CA 1.063 62.951 62.100 -0.354 0.000 1.114 182 T CB -0.936 67.429 68.868 -0.837 0.000 0.867 182 T HN 0.943 nan 8.240 nan 0.000 0.513 183 A N 1.872 124.702 122.820 0.017 0.000 2.019 183 A HA 0.069 4.393 4.320 0.006 0.000 0.219 183 A C 2.680 180.374 177.584 0.183 0.000 1.164 183 A CA 1.542 53.647 52.037 0.114 0.000 0.644 183 A CB -1.058 18.008 19.000 0.111 0.000 0.805 183 A HN 0.792 nan 8.150 nan 0.000 0.449 184 V N -1.938 118.070 119.914 0.157 0.000 2.490 184 V HA -0.220 3.904 4.120 0.006 0.000 0.250 184 V C 1.682 177.918 176.094 0.236 0.000 1.061 184 V CA 2.407 64.812 62.300 0.175 0.000 1.064 184 V CB -0.824 31.056 31.823 0.096 0.000 0.670 184 V HN 0.397 nan 8.190 nan 0.000 0.461 185 D N 0.491 121.028 120.400 0.228 0.000 2.183 185 D HA -0.030 4.614 4.640 0.006 0.000 0.203 185 D C 2.205 178.661 176.300 0.261 0.000 0.969 185 D CA 1.291 55.442 54.000 0.252 0.000 0.842 185 D CB -0.069 40.961 40.800 0.383 0.000 0.957 185 D HN 0.416 nan 8.370 nan 0.000 0.484 186 I N 0.472 121.215 120.570 0.287 0.000 2.252 186 I HA -0.204 3.970 4.170 0.006 0.000 0.245 186 I C 2.366 178.622 176.117 0.232 0.000 1.102 186 I CA 0.665 62.105 61.300 0.234 0.000 1.385 186 I CB -1.020 37.109 38.000 0.215 0.000 1.064 186 I HN 0.268 nan 8.210 nan 0.000 0.414 187 W N 2.223 123.594 121.300 0.119 0.000 2.333 187 W HA -0.260 4.404 4.660 0.005 0.000 0.316 187 W C 2.586 179.205 176.519 0.166 0.000 1.215 187 W CA 2.069 59.491 57.345 0.127 0.000 1.278 187 W CB -0.502 29.026 29.460 0.114 0.000 1.154 187 W HN 0.092 nan 8.180 nan 0.000 0.486 188 S N 1.307 117.271 115.700 0.441 0.000 2.365 188 S HA -0.260 4.214 4.470 0.006 0.000 0.225 188 S C 1.712 176.417 174.600 0.175 0.000 1.039 188 S CA 1.759 60.169 58.200 0.349 0.000 1.033 188 S CB -0.984 62.367 63.200 0.250 0.000 0.887 188 S HN 0.265 nan 8.310 nan 0.000 0.447 189 L N 1.988 123.282 121.223 0.118 0.000 2.131 189 L HA 0.050 4.394 4.340 0.006 0.000 0.210 189 L C 2.200 179.134 176.870 0.108 0.000 1.092 189 L CA 1.771 56.660 54.840 0.081 0.000 0.759 189 L CB -1.314 40.789 42.059 0.074 0.000 0.903 189 L HN 0.307 nan 8.230 nan 0.000 0.435 190 G N -1.469 107.365 108.800 0.056 0.000 2.402 190 G HA2 -0.250 3.713 3.960 0.006 0.000 0.216 190 G HA3 -0.250 3.713 3.960 0.006 0.000 0.216 190 G C 1.592 176.484 174.900 -0.014 0.000 1.162 190 G CA 0.924 46.040 45.100 0.027 0.000 0.777 190 G HN 0.515 nan 8.290 nan 0.000 0.539 191 C N 0.399 119.664 119.300 -0.058 0.000 2.425 191 C HA 0.065 4.529 4.460 0.006 0.000 0.277 191 C C 2.819 177.898 174.990 0.148 0.000 1.280 191 C CA 0.369 59.392 59.018 0.009 0.000 1.744 191 C CB -0.930 26.936 27.740 0.210 0.000 1.989 191 C HN 0.466 nan 8.230 nan 0.000 0.491 192 I N 0.027 120.718 120.570 0.202 0.000 2.315 192 I HA -0.159 4.015 4.170 0.006 0.000 0.248 192 I C 2.435 178.677 176.117 0.209 0.000 1.117 192 I CA 1.272 62.673 61.300 0.168 0.000 1.404 192 I CB -0.541 37.479 38.000 0.032 0.000 1.071 192 I HN 0.245 nan 8.210 nan 0.000 0.419 193 F N 2.398 122.361 119.950 0.021 0.000 2.102 193 F HA -0.213 4.317 4.527 0.005 0.000 0.298 193 F C 2.460 178.249 175.800 -0.018 0.000 1.105 193 F CA 1.356 59.368 58.000 0.020 0.000 1.239 193 F CB -0.853 38.140 39.000 -0.012 0.000 0.991 193 F HN 0.019 nan 8.300 nan 0.000 0.474 194 A N -0.075 122.652 122.820 -0.155 0.000 1.902 194 A HA -0.235 4.088 4.320 0.006 0.000 0.217 194 A C 2.305 179.780 177.584 -0.182 0.000 1.181 194 A CA 1.741 53.579 52.037 -0.332 0.000 0.623 194 A CB -1.054 17.734 19.000 -0.353 0.000 0.818 194 A HN 0.572 nan 8.150 nan 0.000 0.443 195 E N -0.682 119.482 120.200 -0.060 0.000 2.077 195 E HA -0.170 4.183 4.350 0.006 0.000 0.193 195 E C 2.057 178.674 176.600 0.030 0.000 0.989 195 E CA 1.251 57.647 56.400 -0.007 0.000 0.800 195 E CB -0.181 29.582 29.700 0.106 0.000 0.746 195 E HN 0.667 nan 8.360 nan 0.000 0.452 196 M N -0.072 119.584 119.600 0.093 0.000 2.159 196 M HA -0.154 4.329 4.480 0.006 0.000 0.263 196 M C 2.267 178.610 176.300 0.072 0.000 1.063 196 M CA 0.956 56.333 55.300 0.128 0.000 1.110 196 M CB 0.031 32.773 32.600 0.237 0.000 1.374 196 M HN 0.084 nan 8.290 nan 0.000 0.411 197 V N 0.069 119.994 119.914 0.018 0.000 2.323 197 V HA -0.201 3.923 4.120 0.006 0.000 0.244 197 V C 2.515 178.570 176.094 -0.064 0.000 1.041 197 V CA 2.298 64.577 62.300 -0.036 0.000 1.025 197 V CB -1.061 30.667 31.823 -0.158 0.000 0.656 197 V HN 0.619 nan 8.190 nan 0.000 0.451 198 T N -3.070 111.425 114.554 -0.098 0.000 3.065 198 T HA 0.053 4.406 4.350 0.006 0.000 0.252 198 T C 1.067 175.721 174.700 -0.076 0.000 1.099 198 T CA 0.237 62.276 62.100 -0.103 0.000 1.063 198 T CB -0.090 68.689 68.868 -0.149 0.000 0.948 198 T HN 0.486 nan 8.240 nan 0.000 0.506 199 R N -0.141 120.328 120.500 -0.050 0.000 3.776 199 R HA -0.118 4.226 4.340 0.006 0.000 0.312 199 R C 0.017 176.292 176.300 -0.041 0.000 1.181 199 R CA 0.734 56.815 56.100 -0.032 0.000 0.836 199 R CB -1.961 28.317 30.300 -0.037 0.000 1.324 199 R HN 0.567 nan 8.270 nan 0.000 0.501 200 R N 0.150 120.610 120.500 -0.067 0.000 2.584 200 R HA 0.578 4.922 4.340 0.006 0.000 0.276 200 R C -0.944 175.274 176.300 -0.135 0.000 1.046 200 R CA 0.051 56.093 56.100 -0.098 0.000 0.906 200 R CB 1.591 31.813 30.300 -0.131 0.000 1.215 200 R HN 0.160 nan 8.270 nan 0.000 0.449 201 A N 4.189 126.913 122.820 -0.159 0.000 2.531 201 A HA 0.062 4.386 4.320 0.006 0.000 0.236 201 A C 1.063 178.421 177.584 -0.376 0.000 1.062 201 A CA -0.153 51.747 52.037 -0.229 0.000 0.760 201 A CB 0.253 18.976 19.000 -0.461 0.000 0.995 201 A HN 0.906 nan 8.150 nan 0.000 0.501 202 L N 0.844 121.811 121.223 -0.426 0.000 2.005 202 L HA 0.026 4.370 4.340 0.006 0.000 0.207 202 L C -0.048 176.311 176.870 -0.851 0.000 1.072 202 L CA 1.401 55.800 54.840 -0.735 0.000 0.744 202 L CB -0.123 41.352 42.059 -0.974 0.000 0.895 202 L HN 0.746 nan 8.230 nan 0.000 0.433 203 F N 0.308 120.066 119.950 -0.321 0.000 2.550 203 F HA 0.314 4.845 4.527 0.006 0.000 0.348 203 F C -2.059 173.386 175.800 -0.592 0.000 1.219 203 F CA -2.735 55.067 58.000 -0.330 0.000 1.203 203 F CB 0.336 39.249 39.000 -0.144 0.000 1.436 203 F HN -0.051 nan 8.300 nan 0.000 0.541 204 P HA 0.137 nan 4.420 nan 0.000 0.225 204 P C 0.577 177.461 177.300 -0.694 0.000 1.813 204 P CA 0.236 62.335 63.100 -1.668 0.000 1.013 204 P CB 0.324 31.089 31.700 -1.559 0.000 1.961 205 G N 2.125 110.779 108.800 -0.244 0.000 2.483 205 G HA2 0.152 4.116 3.960 0.006 0.000 0.248 205 G HA3 0.152 4.116 3.960 0.006 0.000 0.248 205 G C 0.442 175.476 174.900 0.223 0.000 1.248 205 G CA -0.369 44.744 45.100 0.023 0.000 0.838 205 G HN 0.338 nan 8.290 nan 0.000 0.566 206 D N -1.587 118.882 120.400 0.114 0.000 2.501 206 D HA 0.186 4.830 4.640 0.006 0.000 0.224 206 D C 0.464 176.792 176.300 0.046 0.000 1.202 206 D CA 0.111 54.185 54.000 0.124 0.000 0.829 206 D CB 0.097 40.958 40.800 0.101 0.000 1.023 206 D HN 0.525 nan 8.370 nan 0.000 0.499 207 S N -1.715 113.993 115.700 0.013 0.000 2.597 207 S HA 0.208 4.682 4.470 0.006 0.000 0.274 207 S C 0.403 174.962 174.600 -0.068 0.000 1.132 207 S CA -0.796 57.386 58.200 -0.030 0.000 0.835 207 S CB 1.240 64.409 63.200 -0.052 0.000 1.092 207 S HN -0.129 nan 8.310 nan 0.000 0.457 208 E N 0.109 120.260 120.200 -0.081 0.000 2.085 208 E HA -0.133 4.221 4.350 0.006 0.000 0.194 208 E C 1.552 178.019 176.600 -0.222 0.000 0.994 208 E CA 1.534 57.866 56.400 -0.113 0.000 0.801 208 E CB -0.236 29.415 29.700 -0.082 0.000 0.743 208 E HN 0.570 nan 8.360 nan 0.000 0.453 209 I N 1.516 121.916 120.570 -0.283 0.000 2.439 209 I HA -0.197 3.977 4.170 0.006 0.000 0.251 209 I C 1.837 177.587 176.117 -0.611 0.000 1.139 209 I CA 1.398 62.369 61.300 -0.548 0.000 1.438 209 I CB -0.081 37.596 38.000 -0.537 0.000 1.085 209 I HN -0.033 nan 8.210 nan 0.000 0.427 210 D N -0.697 119.510 120.400 -0.323 0.000 2.144 210 D HA -0.260 4.384 4.640 0.006 0.000 0.200 210 D C 2.140 178.329 176.300 -0.184 0.000 0.978 210 D CA 1.086 54.966 54.000 -0.200 0.000 0.833 210 D CB -0.008 40.734 40.800 -0.096 0.000 0.961 210 D HN 0.313 nan 8.370 nan 0.000 0.470 211 Q N -0.273 119.421 119.800 -0.176 0.000 2.046 211 Q HA -0.075 4.269 4.340 0.006 0.000 0.200 211 Q C 1.990 177.828 176.000 -0.270 0.000 0.975 211 Q CA 1.078 56.794 55.803 -0.146 0.000 0.836 211 Q CB -0.621 28.073 28.738 -0.073 0.000 0.896 211 Q HN 0.365 nan 8.270 nan 0.000 0.428 212 L N -0.498 120.495 121.223 -0.383 0.000 2.017 212 L HA -0.106 4.238 4.340 0.006 0.000 0.208 212 L C 1.879 178.318 176.870 -0.719 0.000 1.073 212 L CA 1.684 56.153 54.840 -0.618 0.000 0.745 212 L CB -0.691 40.926 42.059 -0.738 0.000 0.894 212 L HN 0.266 nan 8.230 nan 0.000 0.432 213 F N -0.196 119.344 119.950 -0.684 0.000 2.293 213 F HA -0.060 4.471 4.527 0.006 0.000 0.300 213 F C 2.588 178.065 175.800 -0.540 0.000 1.086 213 F CA 0.772 58.429 58.000 -0.572 0.000 1.375 213 F CB -0.925 37.898 39.000 -0.295 0.000 1.045 213 F HN 0.138 nan 8.300 nan 0.000 0.516 214 R N -0.060 120.310 120.500 -0.217 0.000 2.090 214 R HA -0.059 4.284 4.340 0.006 0.000 0.228 214 R C 2.241 178.412 176.300 -0.215 0.000 1.110 214 R CA 1.035 57.031 56.100 -0.174 0.000 0.973 214 R CB -0.308 29.957 30.300 -0.058 0.000 0.869 214 R HN 0.253 nan 8.270 nan 0.000 0.440 215 I N -0.008 120.295 120.570 -0.446 0.000 2.252 215 I HA -0.251 3.923 4.170 0.006 0.000 0.245 215 I C 1.712 177.887 176.117 0.096 0.000 1.102 215 I CA 1.035 61.984 61.300 -0.585 0.000 1.385 215 I CB -0.225 37.532 38.000 -0.405 0.000 1.064 215 I HN 0.039 nan 8.210 nan 0.000 0.414 216 F N 1.467 121.393 119.950 -0.039 0.000 2.126 216 F HA -0.152 4.379 4.527 0.007 0.000 0.299 216 F C 2.654 178.430 175.800 -0.040 0.000 1.096 216 F CA 1.271 59.328 58.000 0.095 0.000 1.255 216 F CB -1.143 37.952 39.000 0.159 0.000 0.997 216 F HN 0.031 nan 8.300 nan 0.000 0.479 217 R N -0.866 119.488 120.500 -0.242 0.000 2.189 217 R HA -0.076 4.268 4.340 0.006 0.000 0.223 217 R C 1.895 178.139 176.300 -0.093 0.000 1.092 217 R CA 1.604 57.442 56.100 -0.436 0.000 0.989 217 R CB -0.569 29.288 30.300 -0.739 0.000 0.876 217 R HN 0.253 nan 8.270 nan 0.000 0.457 218 T N 0.469 115.039 114.554 0.027 0.000 2.925 218 T HA 0.053 4.407 4.350 0.006 0.000 0.245 218 T C 1.248 176.000 174.700 0.088 0.000 1.025 218 T CA 0.438 62.575 62.100 0.062 0.000 1.149 218 T CB 0.135 69.127 68.868 0.207 0.000 0.866 218 T HN -0.031 nan 8.240 nan 0.000 0.437 219 L N 0.889 122.221 121.223 0.181 0.000 2.592 219 L HA 0.423 4.767 4.340 0.006 0.000 0.227 219 L C 1.263 178.352 176.870 0.366 0.000 1.127 219 L CA 0.333 55.309 54.840 0.227 0.000 0.884 219 L CB -1.278 40.845 42.059 0.106 0.000 1.065 219 L HN 0.480 nan 8.230 nan 0.000 0.457 220 G N -0.525 108.473 108.800 0.331 0.000 2.777 220 G HA2 -0.212 3.752 3.960 0.006 0.000 0.686 220 G HA3 -0.212 3.752 3.960 0.006 0.000 0.686 220 G C -0.047 174.995 174.900 0.236 0.000 1.177 220 G CA -0.507 44.773 45.100 0.299 0.000 0.775 220 G HN 0.001 nan 8.290 nan 0.000 0.613 221 T N 5.047 119.643 114.554 0.070 0.000 2.829 221 T HA 0.419 4.773 4.350 0.006 0.000 0.293 221 T C -1.166 173.311 174.700 -0.373 0.000 0.970 221 T CA 0.441 62.307 62.100 -0.390 0.000 1.168 221 T CB 0.914 69.641 68.868 -0.234 0.000 0.911 221 T HN 0.652 nan 8.240 nan 0.000 0.535 222 P HA 0.259 nan 4.420 nan 0.000 0.271 222 P C -0.917 176.253 177.300 -0.216 0.000 1.216 222 P CA -0.374 62.421 63.100 -0.508 0.000 0.776 222 P CB 0.822 32.027 31.700 -0.826 0.000 0.881 223 D N -0.033 120.307 120.400 -0.100 0.000 2.614 223 D HA 0.176 4.820 4.640 0.006 0.000 0.264 223 D C 0.808 177.076 176.300 -0.054 0.000 1.092 223 D CA -0.653 53.298 54.000 -0.081 0.000 1.071 223 D CB 0.223 41.001 40.800 -0.038 0.000 1.443 223 D HN 0.088 nan 8.370 nan 0.000 0.528 224 E N -0.436 119.716 120.200 -0.079 0.000 2.333 224 E HA -0.062 4.291 4.350 0.006 0.000 0.198 224 E C 1.882 178.490 176.600 0.012 0.000 1.007 224 E CA 0.494 56.862 56.400 -0.054 0.000 0.845 224 E CB -0.109 29.548 29.700 -0.073 0.000 0.766 224 E HN 0.364 nan 8.360 nan 0.000 0.507 225 V N 0.912 120.840 119.914 0.022 0.000 2.255 225 V HA -0.188 3.936 4.120 0.006 0.000 0.243 225 V C 2.561 178.698 176.094 0.071 0.000 1.038 225 V CA 1.757 64.081 62.300 0.040 0.000 1.008 225 V CB -0.561 31.283 31.823 0.035 0.000 0.645 225 V HN 0.241 nan 8.190 nan 0.000 0.449 226 V N -4.459 115.516 119.914 0.101 0.000 2.951 226 V HA 0.030 4.154 4.120 0.006 0.000 0.255 226 V C 0.780 177.001 176.094 0.212 0.000 1.088 226 V CA 0.584 62.967 62.300 0.138 0.000 1.109 226 V CB -0.098 31.840 31.823 0.193 0.000 0.724 226 V HN 0.595 nan 8.190 nan 0.000 0.471 227 W N 2.124 123.417 121.300 -0.011 0.000 2.330 227 W HA 0.592 5.256 4.660 0.006 0.000 0.286 227 W C -3.347 173.145 176.519 -0.046 0.000 1.019 227 W CA -3.369 53.970 57.345 -0.011 0.000 1.485 227 W CB 0.905 30.345 29.460 -0.035 0.000 1.457 227 W HN 0.116 nan 8.180 nan 0.000 0.359 228 P HA 0.204 nan 4.420 nan 0.000 0.263 228 P C 0.852 178.174 177.300 0.036 0.000 1.195 228 P CA 2.387 65.549 63.100 0.103 0.000 0.762 228 P CB 0.709 32.470 31.700 0.100 0.000 0.799 229 G N 2.112 110.848 108.800 -0.107 0.000 2.175 229 G HA2 -0.304 3.660 3.960 0.006 0.000 0.244 229 G HA3 -0.304 3.660 3.960 0.006 0.000 0.244 229 G C 0.994 175.656 174.900 -0.397 0.000 0.982 229 G CA 0.145 45.137 45.100 -0.180 0.000 0.641 229 G HN 0.507 nan 8.290 nan 0.000 0.527 230 V N 1.762 121.293 119.914 -0.637 0.000 2.407 230 V HA -0.084 4.040 4.120 0.006 0.000 0.248 230 V C 2.981 178.548 176.094 -0.878 0.000 1.055 230 V CA 3.775 65.476 62.300 -0.998 0.000 1.049 230 V CB -0.512 30.637 31.823 -1.123 0.000 0.662 230 V HN 1.135 nan 8.190 nan 0.000 0.455 231 T N -3.136 110.882 114.554 -0.893 0.000 3.155 231 T HA -0.027 4.327 4.350 0.006 0.000 0.264 231 T C 1.415 175.819 174.700 -0.493 0.000 1.160 231 T CA 1.318 62.721 62.100 -1.161 0.000 1.075 231 T CB -0.220 68.219 68.868 -0.715 0.000 0.921 231 T HN 0.460 nan 8.240 nan 0.000 0.533 232 S N 0.523 116.019 115.700 -0.340 0.000 2.554 232 S HA 0.431 4.905 4.470 0.006 0.000 0.226 232 S C 0.470 175.002 174.600 -0.112 0.000 0.980 232 S CA -0.499 57.603 58.200 -0.163 0.000 0.939 232 S CB -0.140 62.980 63.200 -0.133 0.000 0.832 232 S HN 0.514 nan 8.310 nan 0.000 0.486 233 M N 1.870 121.390 119.600 -0.134 0.000 2.242 233 M HA 0.201 4.684 4.480 0.006 0.000 0.344 233 M C -1.637 174.672 176.300 0.016 0.000 1.140 233 M CA -1.987 53.273 55.300 -0.066 0.000 1.160 233 M CB 0.049 32.582 32.600 -0.111 0.000 1.491 233 M HN -0.140 nan 8.290 nan 0.000 0.459 234 P HA -0.224 nan 4.420 nan 0.000 0.219 234 P C 0.200 177.521 177.300 0.035 0.000 1.161 234 P CA 1.560 64.668 63.100 0.012 0.000 0.909 234 P CB 0.116 31.814 31.700 -0.003 0.000 0.793 235 D N -3.440 117.003 120.400 0.072 0.000 2.342 235 D HA 0.029 4.672 4.640 0.006 0.000 0.221 235 D C 0.236 176.623 176.300 0.144 0.000 1.101 235 D CA -0.176 53.879 54.000 0.092 0.000 0.837 235 D CB -0.400 40.464 40.800 0.107 0.000 0.938 235 D HN 0.233 nan 8.370 nan 0.000 0.508 236 Y N 2.223 122.535 120.300 0.020 0.000 2.411 236 Y HA 0.143 4.697 4.550 0.007 0.000 0.333 236 Y C -0.024 175.646 175.900 -0.384 0.000 1.186 236 Y CA -0.008 58.072 58.100 -0.034 0.000 1.381 236 Y CB 0.557 38.981 38.460 -0.060 0.000 1.273 236 Y HN -0.362 nan 8.280 nan 0.000 0.546 237 K N 7.358 126.583 120.400 -1.959 0.000 2.507 237 K HA 0.257 4.581 4.320 0.006 0.000 0.252 237 K C -2.438 173.344 176.600 -1.362 0.000 0.943 237 K CA -1.924 53.532 56.287 -1.385 0.000 0.808 237 K CB 1.672 33.450 32.500 -1.204 0.000 1.142 237 K HN 0.376 nan 8.250 nan 0.000 0.426 238 P HA -0.166 nan 4.420 nan 0.000 0.221 238 P C 0.907 178.067 177.300 -0.234 0.000 1.145 238 P CA 1.184 64.154 63.100 -0.218 0.000 0.795 238 P CB 0.278 31.941 31.700 -0.061 0.000 0.775 239 S N -2.662 112.857 115.700 -0.302 0.000 2.603 239 S HA 0.032 4.505 4.470 0.006 0.000 0.220 239 S C 0.524 175.094 174.600 -0.049 0.000 0.967 239 S CA -0.272 57.835 58.200 -0.155 0.000 0.920 239 S CB -1.079 62.053 63.200 -0.114 0.000 0.773 239 S HN -0.142 nan 8.310 nan 0.000 0.529 240 F N 3.515 123.392 119.950 -0.122 0.000 2.572 240 F HA 0.364 4.895 4.527 0.006 0.000 0.370 240 F C -1.964 173.693 175.800 -0.239 0.000 1.103 240 F CA -2.599 55.368 58.000 -0.054 0.000 1.286 240 F CB -0.645 38.391 39.000 0.060 0.000 1.105 240 F HN 0.047 nan 8.300 nan 0.000 0.583 241 P HA 0.035 nan 4.420 nan 0.000 0.270 241 P C -0.874 176.020 177.300 -0.677 0.000 1.223 241 P CA -0.134 62.533 63.100 -0.720 0.000 0.785 241 P CB 0.539 31.371 31.700 -1.446 0.000 0.923 242 K N 2.125 122.175 120.400 -0.584 0.000 2.347 242 K HA 0.291 4.614 4.320 0.006 0.000 0.262 242 K C -0.930 175.483 176.600 -0.312 0.000 1.052 242 K CA -0.025 56.067 56.287 -0.324 0.000 0.946 242 K CB 0.172 32.564 32.500 -0.180 0.000 1.220 242 K HN 0.426 nan 8.250 nan 0.000 0.450 243 W N 1.645 122.917 121.300 -0.046 0.000 2.512 243 W HA 0.589 5.252 4.660 0.006 0.000 0.335 243 W C 0.229 176.755 176.519 0.012 0.000 1.088 243 W CA -1.303 56.036 57.345 -0.010 0.000 1.236 243 W CB 1.524 30.992 29.460 0.013 0.000 1.307 243 W HN 0.427 nan 8.180 nan 0.000 0.567 244 A N 3.038 126.015 122.820 0.262 0.000 2.304 244 A HA 0.477 4.801 4.320 0.006 0.000 0.301 244 A C 0.205 177.894 177.584 0.175 0.000 1.132 244 A CA -0.654 51.486 52.037 0.171 0.000 0.819 244 A CB 0.568 19.641 19.000 0.121 0.000 1.094 244 A HN 0.680 nan 8.150 nan 0.000 0.492 245 R N 1.217 121.814 120.500 0.161 0.000 2.590 245 R HA 0.140 4.483 4.340 0.006 0.000 0.274 245 R C -0.444 175.921 176.300 0.109 0.000 1.061 245 R CA -0.096 56.099 56.100 0.159 0.000 1.081 245 R CB 0.350 30.764 30.300 0.190 0.000 0.984 245 R HN 0.778 nan 8.270 nan 0.000 0.448 246 Q N 1.642 121.481 119.800 0.065 0.000 2.193 246 Q HA 0.129 4.473 4.340 0.006 0.000 0.246 246 Q C -0.670 175.346 176.000 0.027 0.000 0.959 246 Q CA -0.393 55.419 55.803 0.015 0.000 0.904 246 Q CB 1.087 29.793 28.738 -0.054 0.000 1.238 246 Q HN 0.607 nan 8.270 nan 0.000 0.469 247 D N 0.308 120.725 120.400 0.030 0.000 2.304 247 D HA 0.073 4.716 4.640 0.006 0.000 0.250 247 D C 0.354 176.685 176.300 0.051 0.000 1.107 247 D CA -0.233 53.822 54.000 0.092 0.000 0.885 247 D CB 0.610 41.451 40.800 0.068 0.000 1.192 247 D HN 0.280 nan 8.370 nan 0.000 0.436 248 F N 1.509 121.430 119.950 -0.048 0.000 2.269 248 F HA -0.204 4.328 4.527 0.009 0.000 0.301 248 F C 2.733 178.476 175.800 -0.096 0.000 1.082 248 F CA 1.091 59.038 58.000 -0.089 0.000 1.360 248 F CB -0.476 38.458 39.000 -0.109 0.000 1.041 248 F HN 0.408 nan 8.300 nan 0.000 0.512 249 S N -0.366 115.388 115.700 0.091 0.000 2.419 249 S HA -0.264 4.210 4.470 0.006 0.000 0.235 249 S C 2.010 176.594 174.600 -0.027 0.000 1.019 249 S CA 1.396 59.610 58.200 0.022 0.000 0.982 249 S CB -0.531 62.682 63.200 0.022 0.000 0.789 249 S HN 0.520 nan 8.310 nan 0.000 0.490 250 K N 0.579 120.951 120.400 -0.047 0.000 2.262 250 K HA 0.154 4.478 4.320 0.006 0.000 0.200 250 K C 1.770 178.288 176.600 -0.138 0.000 1.049 250 K CA 0.701 56.940 56.287 -0.080 0.000 0.979 250 K CB 0.018 32.477 32.500 -0.069 0.000 0.773 250 K HN 0.323 nan 8.250 nan 0.000 0.474 251 V N 1.083 120.873 119.914 -0.206 0.000 2.346 251 V HA -0.115 4.009 4.120 0.006 0.000 0.244 251 V C 1.413 177.346 176.094 -0.268 0.000 1.037 251 V CA 1.422 63.539 62.300 -0.305 0.000 1.029 251 V CB 0.605 32.096 31.823 -0.552 0.000 0.663 251 V HN 0.325 nan 8.190 nan 0.000 0.454 252 V N -1.692 118.095 119.914 -0.212 0.000 2.727 252 V HA 0.449 4.573 4.120 0.006 0.000 0.336 252 V C -2.419 173.588 176.094 -0.145 0.000 1.228 252 V CA -1.783 60.396 62.300 -0.202 0.000 1.270 252 V CB 0.065 31.733 31.823 -0.260 0.000 1.486 252 V HN 0.301 nan 8.190 nan 0.000 0.638 253 P HA 0.331 nan 4.420 nan 0.000 0.272 253 P C -2.335 174.918 177.300 -0.078 0.000 1.223 253 P CA -1.007 62.047 63.100 -0.078 0.000 0.784 253 P CB 1.124 32.786 31.700 -0.064 0.000 0.923 254 P HA 0.208 nan 4.420 nan 0.000 0.240 254 P C -0.119 177.165 177.300 -0.025 0.000 1.854 254 P CA -0.537 62.543 63.100 -0.035 0.000 1.081 254 P CB 0.010 31.697 31.700 -0.021 0.000 1.646 255 L N 2.453 123.644 121.223 -0.055 0.000 2.455 255 L HA 0.100 4.444 4.340 0.006 0.000 0.272 255 L C 0.496 177.353 176.870 -0.022 0.000 1.174 255 L CA 0.228 55.038 54.840 -0.051 0.000 0.869 255 L CB -0.125 41.831 42.059 -0.171 0.000 1.130 255 L HN 0.071 nan 8.230 nan 0.000 0.474 256 D N 2.061 122.483 120.400 0.036 0.000 2.372 256 D HA -0.019 4.625 4.640 0.006 0.000 0.243 256 D C 0.822 177.132 176.300 0.016 0.000 1.297 256 D CA -0.076 53.950 54.000 0.043 0.000 0.958 256 D CB 0.388 41.241 40.800 0.088 0.000 1.114 256 D HN 0.615 nan 8.370 nan 0.000 0.496 257 E N -0.690 119.525 120.200 0.026 0.000 2.110 257 E HA -0.193 4.161 4.350 0.006 0.000 0.193 257 E C 1.185 177.799 176.600 0.024 0.000 0.988 257 E CA 1.479 57.886 56.400 0.011 0.000 0.804 257 E CB -0.217 29.494 29.700 0.019 0.000 0.745 257 E HN 0.441 nan 8.360 nan 0.000 0.458 258 D N -0.847 119.609 120.400 0.094 0.000 2.097 258 D HA -0.104 4.540 4.640 0.006 0.000 0.195 258 D C 1.858 178.141 176.300 -0.028 0.000 0.989 258 D CA 1.442 55.560 54.000 0.197 0.000 0.827 258 D CB -0.628 40.373 40.800 0.335 0.000 0.966 258 D HN 0.373 nan 8.370 nan 0.000 0.456 259 G N 0.881 109.549 108.800 -0.221 0.000 2.421 259 G HA2 -0.275 3.689 3.960 0.006 0.000 0.216 259 G HA3 -0.275 3.689 3.960 0.006 0.000 0.216 259 G C 1.750 176.386 174.900 -0.440 0.000 1.171 259 G CA 0.399 45.036 45.100 -0.772 0.000 0.775 259 G HN 0.220 nan 8.290 nan 0.000 0.543 260 R N 0.190 120.530 120.500 -0.265 0.000 2.096 260 R HA -0.034 4.309 4.340 0.006 0.000 0.235 260 R C 2.920 179.024 176.300 -0.327 0.000 1.127 260 R CA 1.309 57.267 56.100 -0.236 0.000 0.968 260 R CB -0.402 29.826 30.300 -0.119 0.000 0.861 260 R HN 0.417 nan 8.270 nan 0.000 0.440 261 S N 0.988 116.556 115.700 -0.220 0.000 2.356 261 S HA -0.133 4.341 4.470 0.006 0.000 0.223 261 S C 1.905 176.356 174.600 -0.248 0.000 1.032 261 S CA 1.155 59.259 58.200 -0.159 0.000 1.005 261 S CB -0.165 63.083 63.200 0.080 0.000 0.867 261 S HN 0.252 nan 8.310 nan 0.000 0.449 262 L N 1.361 122.311 121.223 -0.456 0.000 2.046 262 L HA 0.104 4.448 4.340 0.006 0.000 0.208 262 L C 2.171 178.853 176.870 -0.313 0.000 1.077 262 L CA 1.746 56.223 54.840 -0.604 0.000 0.747 262 L CB -0.970 40.511 42.059 -0.963 0.000 0.896 262 L HN 0.459 nan 8.230 nan 0.000 0.432 263 L N -0.945 120.133 121.223 -0.242 0.000 2.046 263 L HA -0.177 4.167 4.340 0.006 0.000 0.208 263 L C 2.681 179.384 176.870 -0.278 0.000 1.077 263 L CA 2.121 56.878 54.840 -0.139 0.000 0.747 263 L CB -1.025 40.928 42.059 -0.176 0.000 0.896 263 L HN 0.457 nan 8.230 nan 0.000 0.432 264 S N -1.128 114.227 115.700 -0.574 0.000 2.370 264 S HA -0.262 4.212 4.470 0.006 0.000 0.226 264 S C 1.955 176.146 174.600 -0.681 0.000 1.033 264 S CA 1.702 59.419 58.200 -0.804 0.000 1.011 264 S CB -0.240 62.377 63.200 -0.973 0.000 0.852 264 S HN 0.692 nan 8.310 nan 0.000 0.457 265 Q N -0.345 119.107 119.800 -0.580 0.000 2.224 265 Q HA 0.055 4.399 4.340 0.006 0.000 0.203 265 Q C 2.107 177.909 176.000 -0.330 0.000 0.970 265 Q CA 1.198 56.631 55.803 -0.616 0.000 0.865 265 Q CB -0.149 28.461 28.738 -0.214 0.000 0.922 265 Q HN 0.611 nan 8.270 nan 0.000 0.445 266 M N -0.497 118.980 119.600 -0.205 0.000 2.492 266 M HA -0.051 4.433 4.480 0.006 0.000 0.262 266 M C 0.631 176.883 176.300 -0.081 0.000 1.090 266 M CA 0.613 55.872 55.300 -0.069 0.000 1.110 266 M CB 0.394 32.977 32.600 -0.028 0.000 1.407 266 M HN 0.089 nan 8.290 nan 0.000 0.470 267 L N -0.961 120.151 121.223 -0.184 0.000 2.818 267 L HA 0.216 4.560 4.340 0.006 0.000 0.243 267 L C 0.139 177.044 176.870 0.058 0.000 1.185 267 L CA 0.111 54.813 54.840 -0.229 0.000 0.988 267 L CB -1.175 40.718 42.059 -0.276 0.000 1.292 267 L HN 0.159 nan 8.230 nan 0.000 0.519 268 H N -1.973 117.136 119.070 0.066 0.000 2.928 268 H HA -0.072 4.487 4.556 0.006 0.000 0.338 268 H C 0.592 175.949 175.328 0.048 0.000 1.047 268 H CA 0.034 56.110 56.048 0.046 0.000 1.435 268 H CB 0.951 30.730 29.762 0.028 0.000 1.428 268 H HN 0.046 nan 8.280 nan 0.000 0.590 269 Y N 0.803 121.167 120.300 0.107 0.000 2.089 269 Y HA -0.209 4.345 4.550 0.006 0.000 0.282 269 Y C 1.472 176.748 175.900 -1.040 0.000 1.139 269 Y CA 1.371 59.279 58.100 -0.320 0.000 1.123 269 Y CB -0.125 38.257 38.460 -0.131 0.000 0.980 269 Y HN 0.651 nan 8.280 nan 0.000 0.493 270 D N 0.726 120.719 120.400 -0.677 0.000 2.389 270 D HA -0.014 4.630 4.640 0.006 0.000 0.263 270 D C -1.908 174.181 176.300 -0.351 0.000 1.255 270 D CA -1.450 52.063 54.000 -0.812 0.000 0.914 270 D CB 1.129 41.761 40.800 -0.280 0.000 1.116 270 D HN 0.063 nan 8.370 nan 0.000 0.502 271 P HA -0.142 nan 4.420 nan 0.000 0.217 271 P C 0.518 177.834 177.300 0.027 0.000 1.148 271 P CA 1.218 64.296 63.100 -0.036 0.000 0.828 271 P CB 0.246 31.985 31.700 0.065 0.000 0.783 272 N N -1.068 117.648 118.700 0.027 0.000 2.396 272 N HA -0.064 4.680 4.740 0.006 0.000 0.180 272 N C 1.370 176.906 175.510 0.043 0.000 1.028 272 N CA 0.855 53.933 53.050 0.048 0.000 0.893 272 N CB -0.297 38.226 38.487 0.059 0.000 0.967 272 N HN 0.211 nan 8.380 nan 0.000 0.440 273 K N 0.154 120.566 120.400 0.020 0.000 2.314 273 K HA 0.088 4.412 4.320 0.006 0.000 0.198 273 K C 0.504 177.199 176.600 0.160 0.000 1.045 273 K CA -0.104 56.200 56.287 0.029 0.000 0.988 273 K CB 0.325 32.757 32.500 -0.113 0.000 0.783 273 K HN 0.074 nan 8.250 nan 0.000 0.484 274 R N 2.228 122.826 120.500 0.163 0.000 2.538 274 R HA 0.048 4.392 4.340 0.006 0.000 0.282 274 R C -0.000 176.397 176.300 0.163 0.000 1.009 274 R CA -0.018 56.205 56.100 0.205 0.000 1.063 274 R CB 0.170 30.575 30.300 0.175 0.000 0.945 274 R HN 0.111 nan 8.270 nan 0.000 0.414 275 I N 3.439 124.097 120.570 0.147 0.000 2.815 275 I HA -0.107 4.066 4.170 0.006 0.000 0.291 275 I C 0.388 176.582 176.117 0.130 0.000 1.209 275 I CA 0.570 61.947 61.300 0.128 0.000 1.431 275 I CB 0.700 38.763 38.000 0.104 0.000 1.351 275 I HN 0.815 nan 8.210 nan 0.000 0.585 276 S N 5.736 121.512 115.700 0.127 0.000 2.632 276 S HA 0.436 4.910 4.470 0.006 0.000 0.267 276 S C 0.979 175.666 174.600 0.145 0.000 1.276 276 S CA -0.219 58.064 58.200 0.138 0.000 0.998 276 S CB 1.662 64.932 63.200 0.116 0.000 0.953 276 S HN 0.798 nan 8.310 nan 0.000 0.547 277 A N 1.318 124.240 122.820 0.170 0.000 1.902 277 A HA -0.078 4.246 4.320 0.006 0.000 0.217 277 A C 2.161 179.785 177.584 0.067 0.000 1.181 277 A CA 1.766 53.868 52.037 0.109 0.000 0.623 277 A CB -0.970 18.074 19.000 0.073 0.000 0.818 277 A HN 0.956 nan 8.150 nan 0.000 0.443 278 K N -0.308 120.136 120.400 0.073 0.000 2.026 278 K HA -0.108 4.216 4.320 0.006 0.000 0.208 278 K C 2.126 178.776 176.600 0.084 0.000 1.048 278 K CA 1.350 57.670 56.287 0.055 0.000 0.929 278 K CB -0.349 32.185 32.500 0.056 0.000 0.713 278 K HN 0.354 nan 8.250 nan 0.000 0.439 279 A N 0.809 123.692 122.820 0.105 0.000 1.972 279 A HA -0.060 4.264 4.320 0.006 0.000 0.219 279 A C 2.265 179.959 177.584 0.183 0.000 1.169 279 A CA 1.716 53.830 52.037 0.128 0.000 0.635 279 A CB -0.678 18.395 19.000 0.122 0.000 0.810 279 A HN 0.495 nan 8.150 nan 0.000 0.446 280 A N -0.231 122.701 122.820 0.188 0.000 1.969 280 A HA 0.014 4.338 4.320 0.006 0.000 0.218 280 A C 2.041 179.854 177.584 0.380 0.000 1.169 280 A CA 1.283 53.483 52.037 0.273 0.000 0.635 280 A CB -0.538 18.588 19.000 0.211 0.000 0.810 280 A HN 0.473 nan 8.150 nan 0.000 0.445 281 L N -1.051 120.291 121.223 0.198 0.000 2.265 281 L HA -0.144 4.199 4.340 0.006 0.000 0.215 281 L C 2.623 179.680 176.870 0.312 0.000 1.117 281 L CA 0.844 55.764 54.840 0.135 0.000 0.782 281 L CB -0.290 41.746 42.059 -0.038 0.000 0.914 281 L HN 0.443 nan 8.230 nan 0.000 0.441 282 A N -2.382 120.607 122.820 0.282 0.000 2.275 282 A HA -0.030 4.294 4.320 0.006 0.000 0.212 282 A C 0.910 178.658 177.584 0.273 0.000 1.201 282 A CA -0.176 52.006 52.037 0.241 0.000 0.843 282 A CB -0.493 18.598 19.000 0.152 0.000 0.873 282 A HN 0.285 nan 8.150 nan 0.000 0.492 283 H N 0.771 120.021 119.070 0.300 0.000 2.897 283 H HA 0.085 4.646 4.556 0.008 0.000 0.347 283 H C -1.780 173.663 175.328 0.191 0.000 1.068 283 H CA -1.082 55.102 56.048 0.226 0.000 1.426 283 H CB 1.117 31.011 29.762 0.220 0.000 1.410 283 H HN 0.003 nan 8.280 nan 0.000 0.597 284 P HA -0.180 nan 4.420 nan 0.000 0.220 284 P C 1.304 178.699 177.300 0.157 0.000 1.144 284 P CA 0.852 63.963 63.100 0.019 0.000 0.800 284 P CB -0.191 31.444 31.700 -0.108 0.000 0.772 285 F N -0.701 119.356 119.950 0.178 0.000 2.269 285 F HA -0.116 4.414 4.527 0.005 0.000 0.301 285 F C 1.323 176.902 175.800 -0.368 0.000 1.082 285 F CA 1.259 59.161 58.000 -0.164 0.000 1.360 285 F CB -0.565 38.172 39.000 -0.440 0.000 1.041 285 F HN -0.170 nan 8.300 nan 0.000 0.512 286 F N -0.166 119.778 119.950 -0.010 0.000 2.732 286 F HA 0.136 4.666 4.527 0.005 0.000 0.303 286 F C 2.101 177.753 175.800 -0.247 0.000 1.110 286 F CA 0.045 57.899 58.000 -0.243 0.000 1.355 286 F CB -0.932 38.000 39.000 -0.112 0.000 1.081 286 F HN -0.026 nan 8.300 nan 0.000 0.565 287 Q N 1.534 121.311 119.800 -0.037 0.000 2.112 287 Q HA -0.216 4.128 4.340 0.006 0.000 0.206 287 Q C 1.138 177.080 176.000 -0.096 0.000 0.987 287 Q CA 2.140 57.917 55.803 -0.044 0.000 0.858 287 Q CB -0.267 28.453 28.738 -0.031 0.000 0.905 287 Q HN 0.423 nan 8.270 nan 0.000 0.420 288 D N -1.175 119.138 120.400 -0.145 0.000 2.615 288 D HA 0.062 4.706 4.640 0.006 0.000 0.236 288 D C -0.265 175.921 176.300 -0.189 0.000 1.233 288 D CA -0.363 53.550 54.000 -0.144 0.000 0.829 288 D CB -0.397 40.329 40.800 -0.124 0.000 1.024 288 D HN 0.093 nan 8.370 nan 0.000 0.490 289 V N 1.295 121.060 119.914 -0.247 0.000 2.740 289 V HA 0.408 4.532 4.120 0.006 0.000 0.303 289 V C 0.383 176.335 176.094 -0.237 0.000 1.054 289 V CA 0.745 62.866 62.300 -0.298 0.000 1.106 289 V CB 0.896 32.392 31.823 -0.546 0.000 0.957 289 V HN 0.630 nan 8.190 nan 0.000 0.486 290 T N 3.166 117.619 114.554 -0.168 0.000 2.804 290 T HA 0.489 4.842 4.350 0.006 0.000 0.290 290 T C -0.638 174.023 174.700 -0.065 0.000 1.099 290 T CA -0.881 61.156 62.100 -0.104 0.000 1.011 290 T CB 1.639 70.459 68.868 -0.080 0.000 1.291 290 T HN 0.661 nan 8.240 nan 0.000 0.523 291 K N 1.812 122.192 120.400 -0.034 0.000 2.562 291 K HA 0.456 4.780 4.320 0.006 0.000 0.206 291 K C -2.670 173.917 176.600 -0.023 0.000 1.033 291 K CA -1.664 54.617 56.287 -0.009 0.000 1.029 291 K CB 0.313 32.825 32.500 0.020 0.000 1.393 291 K HN 0.401 nan 8.250 nan 0.000 0.539 292 P HA 0.011 nan 4.420 nan 0.000 0.274 292 P C -0.810 176.467 177.300 -0.037 0.000 1.231 292 P CA -0.714 62.360 63.100 -0.043 0.000 0.790 292 P CB 0.935 32.599 31.700 -0.059 0.000 0.951 293 V N 0.086 119.988 119.914 -0.021 0.000 2.406 293 V HA 0.522 4.645 4.120 0.006 0.000 0.272 293 V C -2.104 173.989 176.094 -0.002 0.000 1.043 293 V CA -1.905 60.383 62.300 -0.020 0.000 0.915 293 V CB 0.502 32.306 31.823 -0.031 0.000 0.988 293 V HN 0.466 nan 8.190 nan 0.000 0.466 294 P HA 0.239 nan 4.420 nan 0.000 0.277 294 P C -0.804 176.561 177.300 0.108 0.000 1.240 294 P CA -0.235 62.917 63.100 0.087 0.000 0.798 294 P CB 0.732 32.427 31.700 -0.007 0.000 0.979 295 H N 2.691 121.862 119.070 0.169 0.000 2.820 295 H HA 0.315 4.875 4.556 0.006 0.000 0.278 295 H C -0.822 174.617 175.328 0.184 0.000 1.142 295 H CA -0.304 55.822 56.048 0.131 0.000 1.346 295 H CB -0.042 29.779 29.762 0.099 0.000 1.438 295 H HN 0.181 nan 8.280 nan 0.000 0.473 296 L N 4.878 126.187 121.223 0.144 0.000 2.322 296 L HA 0.377 4.721 4.340 0.006 0.000 0.281 296 L C 0.564 177.512 176.870 0.131 0.000 1.014 296 L CA -0.287 54.653 54.840 0.167 0.000 0.815 296 L CB 1.622 43.712 42.059 0.052 0.000 1.247 296 L HN 0.458 nan 8.230 nan 0.000 0.421 297 R N 3.690 124.288 120.500 0.163 0.000 2.402 297 R HA 0.533 4.877 4.340 0.006 0.000 0.290 297 R C -0.768 175.587 176.300 0.092 0.000 1.321 297 R CA -0.397 55.778 56.100 0.124 0.000 1.283 297 R CB 0.300 30.685 30.300 0.143 0.000 1.111 297 R HN 0.607 nan 8.270 nan 0.000 0.578 298 L N 0.000 121.259 121.223 0.060 0.000 2.949 298 L HA 0.000 4.344 4.340 0.006 0.000 0.249 298 L CA 0.000 54.881 54.840 0.069 0.000 0.813 298 L CB 0.000 42.075 42.059 0.026 0.000 0.961 298 L HN 0.000 nan 8.230 nan 0.000 0.502