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 3dh3_1_A DATA FIRST_RESID 4 DATA SEQUENCE DSSVRLNKYI SESGICSRRE ADRYIEQGNV FLNGKRATIG DQVKPGDVVK DATA SEQUENCE VNGQLIEPRE AEDLVLIALN KPVGIVSTTE DGERDNIVDF VNHSKRVFPI DATA SEQUENCE GRLDKDSQGL IFLTNHGDLV NKILRAGNDH EKEYLVTVDK PITEEFIRGM DATA SEQUENCE SAGVPILGTV TKKCKVKKEA PFVFRITLVQ GLNRQIRRMC EHFGYEVKKL DATA SEQUENCE ERTRIMNVSL SGIPLGEWRD LTDDELIDLF KLIENSSSEV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 D HA 0.000 nan 4.640 nan 0.000 0.175 4 D C 0.000 176.307 176.300 0.012 0.000 2.045 4 D CA 0.000 54.005 54.000 0.009 0.000 0.868 4 D CB 0.000 40.807 40.800 0.012 0.000 0.688 5 S N 0.483 116.190 115.700 0.011 0.000 2.559 5 S HA 0.193 4.663 4.470 0.001 0.000 0.226 5 S C 0.742 175.354 174.600 0.019 0.000 1.030 5 S CA 0.597 58.806 58.200 0.016 0.000 0.956 5 S CB -0.143 63.064 63.200 0.012 0.000 0.900 5 S HN 0.698 nan 8.310 nan 0.000 0.510 6 S N 1.022 116.730 115.700 0.013 0.000 2.693 6 S HA 0.756 5.227 4.470 0.001 0.000 0.276 6 S C -0.306 174.308 174.600 0.023 0.000 1.192 6 S CA -0.615 57.590 58.200 0.008 0.000 0.994 6 S CB 1.272 64.466 63.200 -0.009 0.000 1.012 6 S HN 0.280 nan 8.310 nan 0.000 0.550 7 V N 1.374 121.301 119.914 0.023 0.000 2.555 7 V HA 0.509 4.629 4.120 0.001 0.000 0.302 7 V C 0.469 176.587 176.094 0.039 0.000 1.038 7 V CA -1.015 61.321 62.300 0.059 0.000 0.887 7 V CB 1.423 33.334 31.823 0.146 0.000 0.991 7 V HN 0.969 nan 8.190 nan 0.000 0.434 8 R N 1.697 122.228 120.500 0.051 0.000 2.623 8 R HA 0.121 4.461 4.340 0.001 0.000 0.271 8 R C 1.105 177.449 176.300 0.072 0.000 1.043 8 R CA -0.386 55.739 56.100 0.041 0.000 1.083 8 R CB 0.441 30.763 30.300 0.037 0.000 0.974 8 R HN 0.701 nan 8.270 nan 0.000 0.436 9 L N 4.394 125.646 121.223 0.047 0.000 1.971 9 L HA -0.297 4.044 4.340 0.001 0.000 0.215 9 L C 1.772 178.722 176.870 0.134 0.000 1.072 9 L CA 2.368 57.252 54.840 0.074 0.000 0.758 9 L CB -0.931 41.147 42.059 0.031 0.000 0.889 9 L HN 0.901 nan 8.230 nan 0.000 0.433 10 N N 0.148 118.899 118.700 0.086 0.000 2.036 10 N HA -0.319 4.421 4.740 0.001 0.000 0.195 10 N C 1.804 177.365 175.510 0.085 0.000 1.037 10 N CA 2.255 55.353 53.050 0.080 0.000 0.855 10 N CB -0.895 37.617 38.487 0.043 0.000 1.033 10 N HN 0.534 nan 8.380 nan 0.000 0.423 11 K N -0.402 120.046 120.400 0.080 0.000 2.009 11 K HA -0.255 4.065 4.320 0.001 0.000 0.210 11 K C 2.277 178.933 176.600 0.094 0.000 1.049 11 K CA 1.282 57.612 56.287 0.072 0.000 0.929 11 K CB -0.540 32.002 32.500 0.070 0.000 0.714 11 K HN 0.294 nan 8.250 nan 0.000 0.440 12 Y N 1.551 121.862 120.300 0.019 0.000 2.081 12 Y HA -0.288 4.262 4.550 0.001 0.000 0.280 12 Y C 2.100 178.014 175.900 0.024 0.000 1.163 12 Y CA 2.008 60.118 58.100 0.018 0.000 1.135 12 Y CB -0.255 38.213 38.460 0.014 0.000 0.970 12 Y HN 0.229 nan 8.280 nan 0.000 0.498 13 I N -0.529 120.126 120.570 0.141 0.000 2.179 13 I HA -0.240 3.930 4.170 0.001 0.000 0.242 13 I C 2.338 178.448 176.117 -0.012 0.000 1.088 13 I CA 2.210 63.544 61.300 0.055 0.000 1.357 13 I CB -1.245 36.849 38.000 0.157 0.000 1.051 13 I HN 0.454 nan 8.210 nan 0.000 0.409 14 S N 1.096 116.813 115.700 0.028 0.000 2.365 14 S HA -0.266 4.204 4.470 0.001 0.000 0.225 14 S C 1.843 176.443 174.600 0.001 0.000 1.039 14 S CA 1.909 60.126 58.200 0.029 0.000 1.033 14 S CB -0.518 62.700 63.200 0.031 0.000 0.887 14 S HN 0.642 nan 8.310 nan 0.000 0.447 15 E N 0.737 120.908 120.200 -0.047 0.000 2.401 15 E HA -0.081 4.270 4.350 0.001 0.000 0.199 15 E C 2.102 178.615 176.600 -0.146 0.000 1.023 15 E CA 0.934 57.285 56.400 -0.083 0.000 0.859 15 E CB -0.161 29.467 29.700 -0.119 0.000 0.780 15 E HN 0.791 nan 8.360 nan 0.000 0.523 16 S N -0.885 114.706 115.700 -0.181 0.000 2.481 16 S HA 0.017 4.487 4.470 0.001 0.000 0.231 16 S C 1.739 176.293 174.600 -0.077 0.000 0.996 16 S CA 0.690 58.787 58.200 -0.171 0.000 0.942 16 S CB 0.217 63.315 63.200 -0.169 0.000 0.768 16 S HN 0.377 nan 8.310 nan 0.000 0.520 17 G N 0.866 109.645 108.800 -0.034 0.000 2.213 17 G HA2 -0.226 3.735 3.960 0.001 0.000 0.236 17 G HA3 -0.226 3.735 3.960 0.001 0.000 0.236 17 G C 0.661 175.576 174.900 0.024 0.000 0.991 17 G CA 0.198 45.298 45.100 0.001 0.000 0.629 17 G HN 0.419 nan 8.290 nan 0.000 0.517 18 I N 1.153 121.736 120.570 0.022 0.000 2.208 18 I HA 0.007 4.177 4.170 0.001 0.000 0.245 18 I C 1.855 178.025 176.117 0.088 0.000 1.097 18 I CA 2.315 63.644 61.300 0.048 0.000 1.363 18 I CB -1.104 36.922 38.000 0.042 0.000 1.051 18 I HN 0.913 nan 8.210 nan 0.000 0.413 19 C N -2.482 116.875 119.300 0.095 0.000 3.260 19 C HA 0.526 4.987 4.460 0.001 0.000 0.366 19 C C 0.420 175.458 174.990 0.080 0.000 1.537 19 C CA -0.597 58.484 59.018 0.105 0.000 1.160 19 C CB 0.806 28.644 27.740 0.163 0.000 1.760 19 C HN 0.404 nan 8.230 nan 0.000 0.432 20 S N 0.587 116.318 115.700 0.051 0.000 2.645 20 S HA 0.393 4.863 4.470 0.001 0.000 0.266 20 S C 1.022 175.622 174.600 0.001 0.000 1.258 20 S CA 0.246 58.452 58.200 0.010 0.000 0.990 20 S CB 0.735 63.923 63.200 -0.021 0.000 0.967 20 S HN 1.139 nan 8.310 nan 0.000 0.556 21 R N 0.641 121.123 120.500 -0.029 0.000 2.081 21 R HA -0.050 4.290 4.340 0.001 0.000 0.235 21 R C 2.356 178.643 176.300 -0.021 0.000 1.131 21 R CA 1.448 57.538 56.100 -0.018 0.000 0.960 21 R CB -0.296 29.982 30.300 -0.038 0.000 0.856 21 R HN 0.764 nan 8.270 nan 0.000 0.436 22 R N 0.003 120.478 120.500 -0.043 0.000 2.148 22 R HA -0.077 4.263 4.340 0.001 0.000 0.223 22 R C 2.138 178.392 176.300 -0.076 0.000 1.088 22 R CA 1.324 57.393 56.100 -0.052 0.000 0.985 22 R CB -0.045 30.222 30.300 -0.055 0.000 0.880 22 R HN 0.398 nan 8.270 nan 0.000 0.451 23 E N 0.674 120.824 120.200 -0.083 0.000 2.047 23 E HA -0.170 4.181 4.350 0.001 0.000 0.191 23 E C 2.075 178.564 176.600 -0.185 0.000 0.987 23 E CA 1.123 57.422 56.400 -0.169 0.000 0.799 23 E CB -0.093 29.539 29.700 -0.114 0.000 0.752 23 E HN 0.335 nan 8.360 nan 0.000 0.449 24 A N 1.923 124.743 122.820 0.000 0.000 1.870 24 A HA -0.316 4.004 4.320 0.001 0.000 0.219 24 A C 1.809 179.432 177.584 0.065 0.000 1.224 24 A CA 2.320 54.429 52.037 0.121 0.000 0.650 24 A CB -0.889 18.174 19.000 0.105 0.000 0.836 24 A HN 0.180 nan 8.150 nan 0.000 0.454 25 D N -1.256 119.148 120.400 0.006 0.000 2.221 25 D HA -0.142 4.498 4.640 0.001 0.000 0.204 25 D C 2.035 178.318 176.300 -0.028 0.000 0.982 25 D CA 1.367 55.364 54.000 -0.005 0.000 0.857 25 D CB -0.265 40.524 40.800 -0.019 0.000 0.934 25 D HN 0.420 nan 8.370 nan 0.000 0.475 26 R N -0.514 119.927 120.500 -0.097 0.000 2.075 26 R HA -0.095 4.246 4.340 0.001 0.000 0.232 26 R C 2.200 178.448 176.300 -0.087 0.000 1.126 26 R CA 1.138 57.154 56.100 -0.140 0.000 0.963 26 R CB -0.562 29.584 30.300 -0.256 0.000 0.858 26 R HN 0.318 nan 8.270 nan 0.000 0.435 27 Y N -0.063 120.237 120.300 0.001 0.000 2.089 27 Y HA -0.234 4.316 4.550 0.001 0.000 0.282 27 Y C 2.176 178.066 175.900 -0.017 0.000 1.139 27 Y CA 1.353 59.455 58.100 0.003 0.000 1.123 27 Y CB -0.249 38.221 38.460 0.016 0.000 0.980 27 Y HN 0.002 nan 8.280 nan 0.000 0.493 28 I N 0.281 120.943 120.570 0.154 0.000 2.113 28 I HA -0.405 3.766 4.170 0.001 0.000 0.242 28 I C 2.343 178.460 176.117 -0.000 0.000 1.057 28 I CA 1.774 63.095 61.300 0.034 0.000 1.314 28 I CB -0.500 37.508 38.000 0.015 0.000 1.022 28 I HN 0.326 nan 8.210 nan 0.000 0.408 29 E N 0.296 120.501 120.200 0.009 0.000 2.118 29 E HA -0.266 4.084 4.350 0.001 0.000 0.195 29 E C 1.820 178.423 176.600 0.005 0.000 0.992 29 E CA 1.145 57.542 56.400 -0.005 0.000 0.804 29 E CB -0.010 29.683 29.700 -0.011 0.000 0.741 29 E HN 0.566 nan 8.360 nan 0.000 0.458 30 Q N -0.810 119.011 119.800 0.034 0.000 2.329 30 Q HA 0.109 4.449 4.340 0.001 0.000 0.208 30 Q C 0.606 176.637 176.000 0.051 0.000 0.934 30 Q CA 0.315 56.148 55.803 0.050 0.000 0.951 30 Q CB 0.713 29.501 28.738 0.083 0.000 1.017 30 Q HN 0.350 nan 8.270 nan 0.000 0.490 31 G N 1.639 110.442 108.800 0.006 0.000 2.283 31 G HA2 -0.282 3.678 3.960 0.001 0.000 0.280 31 G HA3 -0.282 3.678 3.960 0.001 0.000 0.280 31 G C 0.401 175.289 174.900 -0.020 0.000 1.029 31 G CA 0.386 45.453 45.100 -0.055 0.000 0.840 31 G HN 0.386 nan 8.290 nan 0.000 0.505 32 N N -1.007 117.714 118.700 0.035 0.000 2.336 32 N HA 0.131 4.872 4.740 0.001 0.000 0.189 32 N C 0.553 176.131 175.510 0.113 0.000 1.113 32 N CA 0.651 53.776 53.050 0.125 0.000 0.858 32 N CB 0.884 39.435 38.487 0.106 0.000 0.970 32 N HN 0.379 nan 8.380 nan 0.000 0.471 33 V N 1.153 120.989 119.914 -0.130 0.000 2.628 33 V HA 0.485 4.605 4.120 0.001 0.000 0.306 33 V C -0.834 174.973 176.094 -0.478 0.000 1.045 33 V CA -0.689 61.546 62.300 -0.109 0.000 0.905 33 V CB 1.583 33.371 31.823 -0.059 0.000 0.997 33 V HN -0.123 nan 8.190 nan 0.000 0.436 34 F N 3.495 123.448 119.950 0.006 0.000 2.539 34 F HA 0.551 5.078 4.527 0.001 0.000 0.318 34 F C -0.240 175.557 175.800 -0.005 0.000 1.135 34 F CA -0.511 57.489 58.000 0.001 0.000 0.915 34 F CB 1.863 40.861 39.000 -0.003 0.000 1.176 34 F HN 0.221 nan 8.300 nan 0.000 0.440 35 L N 5.281 126.561 121.223 0.094 0.000 2.283 35 L HA 0.386 4.726 4.340 0.001 0.000 0.281 35 L C -0.468 176.442 176.870 0.066 0.000 1.033 35 L CA -0.411 54.455 54.840 0.044 0.000 0.848 35 L CB 0.331 42.380 42.059 -0.016 0.000 1.226 35 L HN 0.700 nan 8.230 nan 0.000 0.429 36 N N 3.904 122.641 118.700 0.062 0.000 2.696 36 N HA -0.211 4.530 4.740 0.001 0.000 0.256 36 N C 1.006 176.562 175.510 0.077 0.000 1.031 36 N CA 1.005 54.085 53.050 0.049 0.000 0.730 36 N CB -1.121 37.379 38.487 0.022 0.000 0.894 36 N HN 1.072 nan 8.380 nan 0.000 0.544 37 G N -1.646 107.226 108.800 0.121 0.000 2.228 37 G HA2 -0.412 3.549 3.960 0.001 0.000 0.270 37 G HA3 -0.412 3.549 3.960 0.001 0.000 0.270 37 G C 0.291 175.342 174.900 0.252 0.000 0.976 37 G CA 1.259 46.433 45.100 0.123 0.000 0.636 37 G HN 0.529 nan 8.290 nan 0.000 0.542 38 K N 0.562 121.095 120.400 0.221 0.000 2.234 38 K HA 0.465 4.786 4.320 0.001 0.000 0.282 38 K C 0.833 177.516 176.600 0.138 0.000 1.039 38 K CA -0.729 55.668 56.287 0.184 0.000 0.928 38 K CB 0.622 33.163 32.500 0.067 0.000 1.039 38 K HN 0.298 nan 8.250 nan 0.000 0.470 39 R N 2.791 123.300 120.500 0.015 0.000 2.446 39 R HA 0.098 4.438 4.340 0.001 0.000 0.325 39 R C -0.411 175.675 176.300 -0.356 0.000 0.997 39 R CA -0.008 55.758 56.100 -0.556 0.000 1.010 39 R CB 0.088 30.206 30.300 -0.304 0.000 0.946 39 R HN 0.747 nan 8.270 nan 0.000 0.422 40 A N 3.635 126.197 122.820 -0.430 0.000 2.366 40 A HA 0.305 4.626 4.320 0.001 0.000 0.250 40 A C -0.123 177.366 177.584 -0.158 0.000 1.099 40 A CA 0.150 52.061 52.037 -0.210 0.000 0.794 40 A CB 0.494 19.395 19.000 -0.165 0.000 1.056 40 A HN 0.849 nan 8.150 nan 0.000 0.499 41 T N -1.422 113.077 114.554 -0.092 0.000 2.916 41 T HA 0.510 4.860 4.350 0.001 0.000 0.305 41 T C -0.352 174.324 174.700 -0.040 0.000 1.119 41 T CA -0.677 61.385 62.100 -0.064 0.000 1.008 41 T CB 0.566 69.403 68.868 -0.052 0.000 1.129 41 T HN 0.463 nan 8.240 nan 0.000 0.480 42 I N 2.816 123.369 120.570 -0.030 0.000 3.252 42 I HA 0.206 4.376 4.170 0.001 0.000 0.331 42 I C 1.575 177.683 176.117 -0.016 0.000 1.237 42 I CA 2.544 63.833 61.300 -0.017 0.000 1.436 42 I CB -0.496 37.494 38.000 -0.016 0.000 1.338 42 I HN 1.225 nan 8.210 nan 0.000 0.512 43 G N 3.845 112.639 108.800 -0.010 0.000 2.436 43 G HA2 -0.206 3.755 3.960 0.001 0.000 0.204 43 G HA3 -0.206 3.755 3.960 0.001 0.000 0.204 43 G C -0.115 174.779 174.900 -0.011 0.000 1.026 43 G CA -0.133 44.962 45.100 -0.009 0.000 0.658 43 G HN 0.747 nan 8.290 nan 0.000 0.499 44 D N 2.137 122.526 120.400 -0.018 0.000 2.419 44 D HA 0.448 5.088 4.640 0.001 0.000 0.236 44 D C 0.535 176.821 176.300 -0.024 0.000 1.165 44 D CA 0.199 54.185 54.000 -0.023 0.000 0.882 44 D CB 0.455 41.236 40.800 -0.031 0.000 1.201 44 D HN 0.415 nan 8.370 nan 0.000 0.443 45 Q N -0.103 119.679 119.800 -0.029 0.000 2.212 45 Q HA 0.434 4.775 4.340 0.001 0.000 0.238 45 Q C -0.649 175.307 176.000 -0.073 0.000 0.955 45 Q CA -1.019 54.762 55.803 -0.037 0.000 0.906 45 Q CB 2.201 30.923 28.738 -0.026 0.000 1.215 45 Q HN 0.464 nan 8.270 nan 0.000 0.478 46 V N 1.360 121.208 119.914 -0.111 0.000 2.304 46 V HA 0.339 4.459 4.120 0.001 0.000 0.278 46 V C -0.832 175.159 176.094 -0.172 0.000 1.018 46 V CA -0.546 61.629 62.300 -0.210 0.000 0.814 46 V CB 0.708 32.252 31.823 -0.466 0.000 1.021 46 V HN 0.565 nan 8.190 nan 0.000 0.440 47 K N 6.811 127.140 120.400 -0.118 0.000 2.185 47 K HA 0.474 4.794 4.320 0.001 0.000 0.271 47 K C -1.749 174.806 176.600 -0.076 0.000 1.013 47 K CA -1.597 54.645 56.287 -0.074 0.000 0.943 47 K CB 1.233 33.704 32.500 -0.047 0.000 0.998 47 K HN 0.355 nan 8.250 nan 0.000 0.468 48 P HA -0.214 nan 4.420 nan 0.000 0.217 48 P C 1.071 178.355 177.300 -0.026 0.000 1.148 48 P CA 1.313 64.398 63.100 -0.026 0.000 0.834 48 P CB 0.129 31.826 31.700 -0.005 0.000 0.783 49 G N -0.163 108.621 108.800 -0.027 0.000 2.459 49 G HA2 -0.187 3.773 3.960 0.001 0.000 0.217 49 G HA3 -0.187 3.773 3.960 0.001 0.000 0.217 49 G C 0.491 175.373 174.900 -0.030 0.000 1.183 49 G CA 0.461 45.548 45.100 -0.021 0.000 0.776 49 G HN 0.211 nan 8.290 nan 0.000 0.552 50 D N -0.391 119.977 120.400 -0.054 0.000 2.461 50 D HA 0.128 4.768 4.640 0.001 0.000 0.231 50 D C 0.043 176.308 176.300 -0.058 0.000 1.208 50 D CA 0.336 54.297 54.000 -0.065 0.000 0.879 50 D CB 1.853 42.587 40.800 -0.111 0.000 1.220 50 D HN 0.067 nan 8.370 nan 0.000 0.480 51 V N 1.511 121.406 119.914 -0.031 0.000 2.487 51 V HA 0.386 4.507 4.120 0.001 0.000 0.298 51 V C -0.827 175.279 176.094 0.019 0.000 1.028 51 V CA -0.514 61.788 62.300 0.003 0.000 0.860 51 V CB 1.838 33.672 31.823 0.018 0.000 0.991 51 V HN 0.243 nan 8.190 nan 0.000 0.427 52 V N 7.469 127.415 119.914 0.054 0.000 2.448 52 V HA 0.601 4.721 4.120 0.001 0.000 0.295 52 V C -0.202 175.965 176.094 0.121 0.000 1.025 52 V CA -0.730 61.626 62.300 0.092 0.000 0.859 52 V CB 1.819 33.721 31.823 0.131 0.000 0.988 52 V HN 0.891 nan 8.190 nan 0.000 0.431 53 K N 3.868 124.350 120.400 0.136 0.000 2.426 53 K HA 0.716 5.036 4.320 0.001 0.000 0.254 53 K C -1.471 175.215 176.600 0.143 0.000 0.936 53 K CA -0.717 55.640 56.287 0.117 0.000 0.801 53 K CB 2.733 35.286 32.500 0.087 0.000 1.139 53 K HN 0.421 nan 8.250 nan 0.000 0.424 54 V N 2.300 122.248 119.914 0.056 0.000 2.417 54 V HA 0.169 4.290 4.120 0.001 0.000 0.291 54 V C 0.205 176.270 176.094 -0.049 0.000 1.024 54 V CA -1.012 61.278 62.300 -0.018 0.000 0.861 54 V CB 0.912 32.650 31.823 -0.141 0.000 0.985 54 V HN 0.888 nan 8.190 nan 0.000 0.436 55 N N 4.117 122.804 118.700 -0.021 0.000 2.689 55 N HA -0.266 4.475 4.740 0.001 0.000 0.263 55 N C 1.253 176.746 175.510 -0.028 0.000 0.987 55 N CA 0.562 53.597 53.050 -0.025 0.000 0.782 55 N CB -0.694 37.742 38.487 -0.085 0.000 0.903 55 N HN 1.363 nan 8.380 nan 0.000 0.547 56 G N -0.161 108.626 108.800 -0.022 0.000 2.550 56 G HA2 -0.445 3.515 3.960 0.001 0.000 0.233 56 G HA3 -0.445 3.515 3.960 0.001 0.000 0.233 56 G C 0.044 174.927 174.900 -0.028 0.000 1.170 56 G CA 0.573 45.645 45.100 -0.046 0.000 0.693 56 G HN 0.624 nan 8.290 nan 0.000 0.512 57 Q N 1.387 121.173 119.800 -0.023 0.000 2.286 57 Q HA 0.502 4.842 4.340 0.001 0.000 0.267 57 Q C 0.623 176.626 176.000 0.004 0.000 1.028 57 Q CA -0.487 55.308 55.803 -0.014 0.000 0.901 57 Q CB 0.500 29.225 28.738 -0.021 0.000 1.183 57 Q HN 0.675 nan 8.270 nan 0.000 0.392 58 L N 6.263 127.493 121.223 0.011 0.000 2.485 58 L HA 0.268 4.609 4.340 0.001 0.000 0.275 58 L C -0.485 176.408 176.870 0.038 0.000 1.207 58 L CA -0.173 54.686 54.840 0.032 0.000 0.855 58 L CB 0.415 42.490 42.059 0.026 0.000 1.114 58 L HN 0.755 nan 8.230 nan 0.000 0.485 59 I N 1.425 122.038 120.570 0.072 0.000 2.545 59 I HA 0.549 4.720 4.170 0.001 0.000 0.292 59 I C -0.876 175.303 176.117 0.102 0.000 1.040 59 I CA -0.664 60.675 61.300 0.064 0.000 1.068 59 I CB 2.002 40.039 38.000 0.061 0.000 1.251 59 I HN 0.621 nan 8.210 nan 0.000 0.424 60 E N 6.371 126.586 120.200 0.026 0.000 2.227 60 E HA 0.543 4.894 4.350 0.001 0.000 0.268 60 E C -2.386 174.173 176.600 -0.068 0.000 0.990 60 E CA -1.897 54.526 56.400 0.038 0.000 0.856 60 E CB 1.408 31.118 29.700 0.018 0.000 1.159 60 E HN 0.542 nan 8.360 nan 0.000 0.401 61 P HA 0.077 nan 4.420 nan 0.000 0.272 61 P C -0.885 176.360 177.300 -0.093 0.000 1.230 61 P CA -0.206 62.856 63.100 -0.064 0.000 0.788 61 P CB 0.668 32.451 31.700 0.138 0.000 0.949 62 R N 1.167 121.592 120.500 -0.126 0.000 2.441 62 R HA 0.151 4.492 4.340 0.001 0.000 0.284 62 R C 0.197 176.453 176.300 -0.073 0.000 1.070 62 R CA -0.376 55.658 56.100 -0.110 0.000 1.047 62 R CB 0.450 30.663 30.300 -0.145 0.000 1.016 62 R HN 0.422 nan 8.270 nan 0.000 0.477 63 E N 2.398 122.562 120.200 -0.060 0.000 2.266 63 E HA 0.122 4.472 4.350 0.001 0.000 0.277 63 E C 0.599 177.169 176.600 -0.051 0.000 1.018 63 E CA 0.005 56.379 56.400 -0.043 0.000 0.840 63 E CB 1.597 31.280 29.700 -0.029 0.000 1.082 63 E HN 0.783 nan 8.360 nan 0.000 0.395 64 A N 3.166 125.959 122.820 -0.045 0.000 1.958 64 A HA -0.261 4.060 4.320 0.001 0.000 0.221 64 A C 1.503 179.065 177.584 -0.036 0.000 1.178 64 A CA 1.813 53.822 52.037 -0.047 0.000 0.642 64 A CB -0.299 18.671 19.000 -0.050 0.000 0.816 64 A HN 0.512 nan 8.150 nan 0.000 0.453 65 E N 0.034 120.217 120.200 -0.029 0.000 2.502 65 E HA 0.009 4.360 4.350 0.001 0.000 0.194 65 E C 0.769 177.364 176.600 -0.009 0.000 1.062 65 E CA 0.451 56.842 56.400 -0.016 0.000 0.867 65 E CB 0.014 29.707 29.700 -0.012 0.000 0.888 65 E HN 0.502 nan 8.360 nan 0.000 0.510 66 D N 0.100 120.488 120.400 -0.021 0.000 2.355 66 D HA -0.019 4.621 4.640 0.001 0.000 0.218 66 D C 0.423 176.709 176.300 -0.022 0.000 1.004 66 D CA -0.014 53.973 54.000 -0.022 0.000 0.880 66 D CB 0.034 40.810 40.800 -0.041 0.000 0.911 66 D HN 0.158 nan 8.370 nan 0.000 0.528 67 L N 1.394 122.613 121.223 -0.007 0.000 2.593 67 L HA -0.053 4.288 4.340 0.001 0.000 0.287 67 L C -0.603 176.264 176.870 -0.004 0.000 1.243 67 L CA 0.409 55.264 54.840 0.025 0.000 0.890 67 L CB 0.613 42.730 42.059 0.097 0.000 1.134 67 L HN -0.291 nan 8.230 nan 0.000 0.502 68 V N 6.552 126.432 119.914 -0.057 0.000 2.487 68 V HA 0.548 4.668 4.120 0.001 0.000 0.298 68 V C -0.714 175.292 176.094 -0.147 0.000 1.028 68 V CA -0.576 61.645 62.300 -0.132 0.000 0.860 68 V CB 1.444 33.078 31.823 -0.314 0.000 0.991 68 V HN 0.676 nan 8.190 nan 0.000 0.427 69 L N 7.449 128.608 121.223 -0.107 0.000 2.617 69 L HA 0.638 4.978 4.340 0.001 0.000 0.259 69 L C -0.721 176.100 176.870 -0.082 0.000 0.995 69 L CA -0.020 54.739 54.840 -0.135 0.000 0.899 69 L CB 1.282 43.256 42.059 -0.141 0.000 1.181 69 L HN 0.718 nan 8.230 nan 0.000 0.437 70 I N 0.986 121.515 120.570 -0.069 0.000 2.797 70 I HA 1.021 5.191 4.170 0.001 0.000 0.307 70 I C -0.461 175.760 176.117 0.174 0.000 1.033 70 I CA -0.777 60.567 61.300 0.073 0.000 1.071 70 I CB 2.317 40.323 38.000 0.010 0.000 1.255 70 I HN 0.591 nan 8.210 nan 0.000 0.445 71 A N 5.400 128.391 122.820 0.286 0.000 2.318 71 A HA 0.761 5.081 4.320 0.001 0.000 0.317 71 A C -1.146 176.611 177.584 0.288 0.000 1.159 71 A CA -0.538 51.700 52.037 0.335 0.000 0.799 71 A CB 1.345 20.564 19.000 0.364 0.000 1.194 71 A HN 0.779 nan 8.150 nan 0.000 0.479 72 L N 2.238 123.585 121.223 0.207 0.000 2.346 72 L HA 0.560 4.900 4.340 0.001 0.000 0.276 72 L C -0.437 176.510 176.870 0.128 0.000 1.006 72 L CA -0.457 54.519 54.840 0.226 0.000 0.817 72 L CB 1.698 43.869 42.059 0.188 0.000 1.272 72 L HN 0.623 nan 8.230 nan 0.000 0.421 73 N N 4.274 123.062 118.700 0.147 0.000 2.555 73 N HA 0.087 4.827 4.740 0.001 0.000 0.244 73 N C -0.738 174.811 175.510 0.065 0.000 1.114 73 N CA -0.030 53.069 53.050 0.082 0.000 0.963 73 N CB 0.195 38.732 38.487 0.083 0.000 1.276 73 N HN 0.639 nan 8.380 nan 0.000 0.510 74 K N 4.896 125.295 120.400 -0.002 0.000 2.349 74 K HA 0.227 4.548 4.320 0.001 0.000 0.288 74 K C -2.433 174.114 176.600 -0.089 0.000 1.058 74 K CA -1.149 55.081 56.287 -0.095 0.000 0.953 74 K CB 0.720 33.148 32.500 -0.120 0.000 0.997 74 K HN 0.335 nan 8.250 nan 0.000 0.477 75 P HA 0.039 nan 4.420 nan 0.000 0.278 75 P C -0.207 177.041 177.300 -0.088 0.000 1.258 75 P CA -0.563 62.498 63.100 -0.065 0.000 0.811 75 P CB 0.787 32.475 31.700 -0.020 0.000 1.063 76 V N 0.966 120.853 119.914 -0.045 0.000 2.788 76 V HA 0.246 4.367 4.120 0.001 0.000 0.307 76 V C 1.819 177.885 176.094 -0.048 0.000 1.069 76 V CA 2.287 64.563 62.300 -0.041 0.000 1.173 76 V CB -0.356 31.455 31.823 -0.020 0.000 0.925 76 V HN 1.100 nan 8.190 nan 0.000 0.492 77 G N 4.243 113.013 108.800 -0.049 0.000 2.284 77 G HA2 -0.192 3.769 3.960 0.001 0.000 0.216 77 G HA3 -0.192 3.769 3.960 0.001 0.000 0.216 77 G C -0.173 174.690 174.900 -0.062 0.000 1.009 77 G CA -0.088 44.989 45.100 -0.038 0.000 0.625 77 G HN 0.534 nan 8.290 nan 0.000 0.501 78 I N 1.913 122.405 120.570 -0.131 0.000 2.428 78 I HA 0.517 4.687 4.170 0.001 0.000 0.289 78 I C 0.754 176.803 176.117 -0.114 0.000 1.019 78 I CA -0.824 60.372 61.300 -0.174 0.000 1.351 78 I CB 1.655 39.400 38.000 -0.426 0.000 1.412 78 I HN 0.015 nan 8.210 nan 0.000 0.513 79 V N 5.269 125.142 119.914 -0.069 0.000 2.481 79 V HA 0.254 4.375 4.120 0.001 0.000 0.286 79 V C 0.517 176.590 176.094 -0.036 0.000 1.042 79 V CA -0.615 61.660 62.300 -0.042 0.000 0.928 79 V CB 1.513 33.325 31.823 -0.018 0.000 0.986 79 V HN 0.774 nan 8.190 nan 0.000 0.462 80 S N 2.892 118.575 115.700 -0.029 0.000 3.697 80 S HA 0.188 4.659 4.470 0.001 0.000 0.207 80 S C 0.282 174.883 174.600 0.002 0.000 1.459 80 S CA -0.008 58.182 58.200 -0.017 0.000 1.122 80 S CB -0.261 62.929 63.200 -0.016 0.000 1.311 80 S HN 0.871 nan 8.310 nan 0.000 0.487 81 T N 0.508 115.066 114.554 0.007 0.000 2.907 81 T HA 0.399 4.749 4.350 0.001 0.000 0.292 81 T C 1.129 175.847 174.700 0.030 0.000 1.043 81 T CA -0.566 61.544 62.100 0.016 0.000 1.003 81 T CB 1.466 70.340 68.868 0.010 0.000 1.084 81 T HN 0.269 nan 8.240 nan 0.000 0.483 82 T N 0.093 114.667 114.554 0.034 0.000 3.060 82 T HA 0.199 4.549 4.350 0.001 0.000 0.249 82 T C 0.698 175.420 174.700 0.037 0.000 1.079 82 T CA -0.179 61.949 62.100 0.048 0.000 1.013 82 T CB -0.218 68.687 68.868 0.061 0.000 0.975 82 T HN 0.776 nan 8.240 nan 0.000 0.518 83 E N 1.686 121.901 120.200 0.025 0.000 2.366 83 E HA 0.116 4.466 4.350 0.001 0.000 0.266 83 E C -0.319 176.295 176.600 0.024 0.000 1.051 83 E CA -0.581 55.831 56.400 0.019 0.000 0.884 83 E CB 0.814 30.520 29.700 0.010 0.000 1.006 83 E HN -0.032 nan 8.360 nan 0.000 0.417 84 D N 3.406 123.819 120.400 0.023 0.000 2.117 84 D HA -0.100 4.540 4.640 0.001 0.000 0.198 84 D C 1.897 178.211 176.300 0.024 0.000 0.982 84 D CA 1.498 55.514 54.000 0.026 0.000 0.828 84 D CB -0.780 40.035 40.800 0.024 0.000 0.967 84 D HN 0.797 nan 8.370 nan 0.000 0.464 85 G N 0.967 109.778 108.800 0.018 0.000 2.679 85 G HA2 -0.309 3.651 3.960 0.001 0.000 0.222 85 G HA3 -0.309 3.651 3.960 0.001 0.000 0.222 85 G C 0.846 175.757 174.900 0.019 0.000 1.164 85 G CA 0.854 45.963 45.100 0.015 0.000 0.769 85 G HN 0.270 nan 8.290 nan 0.000 0.610 86 E N 1.084 121.296 120.200 0.020 0.000 2.220 86 E HA 0.159 4.510 4.350 0.001 0.000 0.272 86 E C 1.941 178.560 176.600 0.032 0.000 1.099 86 E CA -0.262 56.151 56.400 0.022 0.000 0.907 86 E CB 0.408 30.119 29.700 0.018 0.000 1.022 86 E HN 0.530 nan 8.360 nan 0.000 0.428 87 R N 3.314 123.833 120.500 0.033 0.000 2.120 87 R HA -0.071 4.270 4.340 0.001 0.000 0.234 87 R C -0.154 176.183 176.300 0.061 0.000 1.123 87 R CA 1.169 57.295 56.100 0.043 0.000 0.975 87 R CB 0.073 30.396 30.300 0.038 0.000 0.866 87 R HN 0.340 nan 8.270 nan 0.000 0.446 88 D N 1.875 122.307 120.400 0.054 0.000 2.587 88 D HA 0.032 4.672 4.640 0.001 0.000 0.233 88 D C -0.549 175.783 176.300 0.055 0.000 1.213 88 D CA -0.191 53.850 54.000 0.068 0.000 0.827 88 D CB -0.088 40.738 40.800 0.042 0.000 1.006 88 D HN 0.414 nan 8.370 nan 0.000 0.490 89 N N -0.105 118.632 118.700 0.062 0.000 2.479 89 N HA -0.035 4.706 4.740 0.001 0.000 0.257 89 N C 1.133 176.689 175.510 0.076 0.000 1.232 89 N CA -0.345 52.735 53.050 0.050 0.000 0.920 89 N CB 1.390 39.907 38.487 0.049 0.000 1.105 89 N HN -0.009 nan 8.380 nan 0.000 0.444 90 I N 1.763 122.355 120.570 0.037 0.000 2.454 90 I HA -0.223 3.947 4.170 0.001 0.000 0.254 90 I C 1.191 177.373 176.117 0.107 0.000 1.156 90 I CA 0.898 62.219 61.300 0.035 0.000 1.433 90 I CB 0.102 38.091 38.000 -0.018 0.000 1.082 90 I HN 0.551 nan 8.210 nan 0.000 0.432 91 V N 0.965 120.926 119.914 0.079 0.000 2.307 91 V HA -0.268 3.852 4.120 0.001 0.000 0.245 91 V C 2.017 178.166 176.094 0.090 0.000 1.045 91 V CA 2.125 64.461 62.300 0.061 0.000 1.024 91 V CB -0.666 31.188 31.823 0.051 0.000 0.651 91 V HN 0.422 nan 8.190 nan 0.000 0.449 92 D N -0.829 119.639 120.400 0.112 0.000 2.219 92 D HA -0.138 4.502 4.640 0.001 0.000 0.205 92 D C 1.839 178.230 176.300 0.151 0.000 0.970 92 D CA 0.994 55.061 54.000 0.111 0.000 0.851 92 D CB -0.164 40.694 40.800 0.097 0.000 0.943 92 D HN 0.457 nan 8.370 nan 0.000 0.488 93 F N 1.456 121.433 119.950 0.045 0.000 2.113 93 F HA -0.208 4.319 4.527 -0.000 0.000 0.297 93 F C 2.241 178.109 175.800 0.113 0.000 1.103 93 F CA 1.313 59.355 58.000 0.070 0.000 1.248 93 F CB -0.192 38.844 39.000 0.060 0.000 0.999 93 F HN -0.096 nan 8.300 nan 0.000 0.475 94 V N -1.021 119.073 119.914 0.299 0.000 2.667 94 V HA -0.121 3.999 4.120 0.001 0.000 0.252 94 V C 1.256 177.456 176.094 0.176 0.000 1.065 94 V CA 1.466 63.868 62.300 0.170 0.000 1.083 94 V CB -1.374 30.290 31.823 -0.265 0.000 0.692 94 V HN 0.691 nan 8.190 nan 0.000 0.468 95 N N 0.742 119.506 118.700 0.107 0.000 2.705 95 N HA -0.279 4.461 4.740 0.001 0.000 0.255 95 N C 0.144 175.728 175.510 0.124 0.000 1.008 95 N CA 0.401 53.510 53.050 0.099 0.000 0.742 95 N CB -1.340 37.193 38.487 0.076 0.000 0.906 95 N HN 0.900 nan 8.380 nan 0.000 0.541 96 H N 0.399 119.456 119.070 -0.022 0.000 2.679 96 H HA 0.080 4.636 4.556 0.001 0.000 0.369 96 H C 1.471 176.807 175.328 0.013 0.000 1.178 96 H CA 1.178 57.209 56.048 -0.028 0.000 1.419 96 H CB 1.174 30.809 29.762 -0.211 0.000 1.458 96 H HN 0.474 nan 8.280 nan 0.000 0.605 97 S N 2.983 118.607 115.700 -0.126 0.000 2.387 97 S HA 0.010 4.480 4.470 0.001 0.000 0.226 97 S C 0.701 175.397 174.600 0.160 0.000 1.026 97 S CA 0.550 58.759 58.200 0.015 0.000 0.972 97 S CB 0.389 63.551 63.200 -0.063 0.000 0.814 97 S HN 0.445 nan 8.310 nan 0.000 0.477 98 K N 1.235 121.880 120.400 0.408 0.000 2.106 98 K HA 0.352 4.672 4.320 0.001 0.000 0.246 98 K C -0.144 176.491 176.600 0.060 0.000 0.987 98 K CA -0.804 55.590 56.287 0.178 0.000 0.904 98 K CB 1.043 33.605 32.500 0.104 0.000 1.071 98 K HN 0.142 nan 8.250 nan 0.000 0.453 99 R N 1.453 121.954 120.500 0.001 0.000 2.421 99 R HA 0.113 4.454 4.340 0.001 0.000 0.305 99 R C -0.471 175.746 176.300 -0.139 0.000 1.039 99 R CA -0.171 55.916 56.100 -0.021 0.000 1.003 99 R CB 0.069 30.386 30.300 0.029 0.000 0.959 99 R HN 0.447 nan 8.270 nan 0.000 0.427 100 V N 2.120 121.927 119.914 -0.179 0.000 3.114 100 V HA 0.779 4.899 4.120 0.001 0.000 0.308 100 V C -1.099 174.850 176.094 -0.241 0.000 1.168 100 V CA -1.183 60.874 62.300 -0.405 0.000 1.015 100 V CB 1.765 33.297 31.823 -0.485 0.000 1.050 100 V HN 0.684 nan 8.190 nan 0.000 0.433 101 F N 0.509 120.418 119.950 -0.067 0.000 2.588 101 F HA 1.025 5.552 4.527 0.001 0.000 0.314 101 F C -2.920 172.857 175.800 -0.037 0.000 1.069 101 F CA -3.125 54.850 58.000 -0.042 0.000 0.931 101 F CB 1.575 40.561 39.000 -0.024 0.000 1.260 101 F HN 0.396 nan 8.300 nan 0.000 0.465 102 P HA 0.312 nan 4.420 nan 0.000 0.280 102 P C -0.488 176.923 177.300 0.184 0.000 1.244 102 P CA -0.057 63.117 63.100 0.123 0.000 0.784 102 P CB 1.545 33.286 31.700 0.068 0.000 0.913 103 I N 2.581 123.245 120.570 0.158 0.000 2.363 103 I HA 0.338 4.509 4.170 0.001 0.000 0.292 103 I C 1.342 177.508 176.117 0.081 0.000 1.075 103 I CA 0.569 61.958 61.300 0.148 0.000 1.333 103 I CB -0.527 37.577 38.000 0.174 0.000 1.415 103 I HN 0.665 nan 8.210 nan 0.000 0.502 104 G N 6.622 115.458 108.800 0.061 0.000 2.741 104 G HA2 -0.205 3.755 3.960 0.001 0.000 0.222 104 G HA3 -0.205 3.755 3.960 0.001 0.000 0.222 104 G C -0.531 174.384 174.900 0.025 0.000 1.364 104 G CA -0.791 44.329 45.100 0.034 0.000 0.866 104 G HN 0.693 nan 8.290 nan 0.000 0.555 105 R N -1.011 119.497 120.500 0.014 0.000 2.515 105 R HA 0.512 4.852 4.340 0.001 0.000 0.291 105 R C -0.344 175.956 176.300 0.001 0.000 1.046 105 R CA -0.856 55.246 56.100 0.004 0.000 0.914 105 R CB 1.647 31.947 30.300 0.001 0.000 1.191 105 R HN 0.469 nan 8.270 nan 0.000 0.435 106 L N 2.480 123.698 121.223 -0.007 0.000 2.375 106 L HA 0.261 4.601 4.340 0.001 0.000 0.271 106 L C 0.170 177.026 176.870 -0.022 0.000 1.107 106 L CA -0.676 54.159 54.840 -0.008 0.000 0.806 106 L CB 0.867 42.920 42.059 -0.010 0.000 1.146 106 L HN 0.454 nan 8.230 nan 0.000 0.447 107 D N 1.895 122.280 120.400 -0.025 0.000 2.400 107 D HA -0.053 4.587 4.640 0.001 0.000 0.238 107 D C 0.783 177.063 176.300 -0.033 0.000 1.157 107 D CA 0.082 54.065 54.000 -0.029 0.000 0.889 107 D CB 0.950 41.732 40.800 -0.031 0.000 1.199 107 D HN 0.430 nan 8.370 nan 0.000 0.436 108 K N 0.897 121.278 120.400 -0.032 0.000 2.044 108 K HA -0.208 4.112 4.320 0.001 0.000 0.210 108 K C 0.881 177.460 176.600 -0.035 0.000 1.049 108 K CA 1.744 58.008 56.287 -0.037 0.000 0.927 108 K CB 0.065 32.549 32.500 -0.027 0.000 0.713 108 K HN 0.423 nan 8.250 nan 0.000 0.443 109 D N -0.393 119.991 120.400 -0.026 0.000 2.355 109 D HA -0.009 4.632 4.640 0.001 0.000 0.218 109 D C 0.301 176.588 176.300 -0.022 0.000 1.004 109 D CA 0.106 54.093 54.000 -0.021 0.000 0.880 109 D CB 0.180 40.971 40.800 -0.015 0.000 0.911 109 D HN -0.078 nan 8.370 nan 0.000 0.528 110 S N -0.387 115.298 115.700 -0.026 0.000 2.707 110 S HA 0.588 5.058 4.470 0.001 0.000 0.276 110 S C -0.068 174.519 174.600 -0.020 0.000 1.179 110 S CA -0.796 57.392 58.200 -0.020 0.000 0.992 110 S CB 1.254 64.442 63.200 -0.020 0.000 1.030 110 S HN 0.410 nan 8.310 nan 0.000 0.554 111 Q N -1.127 118.670 119.800 -0.006 0.000 2.575 111 Q HA 0.736 5.076 4.340 0.001 0.000 0.290 111 Q C -0.400 175.601 176.000 0.002 0.000 0.963 111 Q CA -1.028 54.767 55.803 -0.013 0.000 0.783 111 Q CB 1.160 29.889 28.738 -0.014 0.000 1.467 111 Q HN 0.999 nan 8.270 nan 0.000 0.402 112 G N -0.001 108.792 108.800 -0.011 0.000 2.265 112 G HA2 0.138 4.099 3.960 0.001 0.000 0.246 112 G HA3 0.138 4.099 3.960 0.001 0.000 0.246 112 G C -1.849 173.027 174.900 -0.039 0.000 1.299 112 G CA -0.590 44.500 45.100 -0.017 0.000 1.117 112 G HN 0.807 nan 8.290 nan 0.000 0.485 113 L N 0.935 122.112 121.223 -0.078 0.000 2.416 113 L HA 0.829 5.170 4.340 0.001 0.000 0.272 113 L C 0.185 176.941 176.870 -0.190 0.000 1.161 113 L CA 0.015 54.779 54.840 -0.127 0.000 0.845 113 L CB 0.751 42.699 42.059 -0.184 0.000 1.119 113 L HN 0.861 nan 8.230 nan 0.000 0.464 114 I N 4.232 124.689 120.570 -0.189 0.000 2.743 114 I HA 0.347 4.518 4.170 0.001 0.000 0.292 114 I C -1.256 174.792 176.117 -0.115 0.000 1.343 114 I CA -0.483 60.686 61.300 -0.218 0.000 1.038 114 I CB 1.254 39.198 38.000 -0.094 0.000 1.311 114 I HN 0.493 nan 8.210 nan 0.000 0.426 115 F N 6.549 126.481 119.950 -0.029 0.000 2.371 115 F HA 0.544 5.072 4.527 0.001 0.000 0.329 115 F C -0.444 175.312 175.800 -0.072 0.000 1.107 115 F CA -0.750 57.219 58.000 -0.052 0.000 1.137 115 F CB 1.215 40.174 39.000 -0.069 0.000 1.214 115 F HN 0.162 nan 8.300 nan 0.000 0.536 116 L N 1.382 122.656 121.223 0.086 0.000 2.370 116 L HA 0.675 5.015 4.340 0.001 0.000 0.266 116 L C -0.130 176.610 176.870 -0.216 0.000 1.002 116 L CA -0.307 54.480 54.840 -0.087 0.000 0.818 116 L CB 2.304 44.256 42.059 -0.179 0.000 1.325 116 L HN 0.610 nan 8.230 nan 0.000 0.418 117 T N -0.677 113.642 114.554 -0.392 0.000 2.816 117 T HA 0.378 4.728 4.350 0.001 0.000 0.299 117 T C -0.353 173.769 174.700 -0.963 0.000 1.230 117 T CA -0.473 61.334 62.100 -0.487 0.000 1.007 117 T CB 1.200 69.911 68.868 -0.261 0.000 1.289 117 T HN 0.737 nan 8.240 nan 0.000 0.508 118 N N 0.432 118.767 118.700 -0.609 0.000 2.184 118 N HA 0.084 4.824 4.740 0.001 0.000 0.206 118 N C -0.065 175.394 175.510 -0.086 0.000 1.151 118 N CA -0.142 52.596 53.050 -0.519 0.000 0.878 118 N CB -0.260 38.057 38.487 -0.284 0.000 1.014 118 N HN 0.745 nan 8.380 nan 0.000 0.512 119 H N -0.484 118.523 119.070 -0.106 0.000 2.690 119 H HA 0.430 4.987 4.556 0.001 0.000 0.280 119 H C 0.878 176.339 175.328 0.221 0.000 1.138 119 H CA -0.605 55.491 56.048 0.080 0.000 1.241 119 H CB 0.628 30.418 29.762 0.047 0.000 1.394 119 H HN 0.232 nan 8.280 nan 0.000 0.489 120 G N 3.395 112.546 108.800 0.586 0.000 2.776 120 G HA2 -0.165 3.796 3.960 0.001 0.000 0.209 120 G HA3 -0.165 3.796 3.960 0.001 0.000 0.209 120 G C 0.831 175.868 174.900 0.228 0.000 1.145 120 G CA 0.193 45.533 45.100 0.401 0.000 0.791 120 G HN 0.668 nan 8.290 nan 0.000 0.530 121 D N 0.409 120.985 120.400 0.294 0.000 2.249 121 D HA 0.005 4.646 4.640 0.001 0.000 0.205 121 D C 2.475 178.758 176.300 -0.027 0.000 0.962 121 D CA 0.206 54.281 54.000 0.126 0.000 0.860 121 D CB 0.251 41.177 40.800 0.210 0.000 0.955 121 D HN 0.348 nan 8.370 nan 0.000 0.505 122 L N 0.794 121.933 121.223 -0.139 0.000 2.217 122 L HA -0.087 4.254 4.340 0.001 0.000 0.211 122 L C 2.554 179.373 176.870 -0.085 0.000 1.107 122 L CA 0.313 55.029 54.840 -0.207 0.000 0.783 122 L CB -0.602 41.255 42.059 -0.337 0.000 0.919 122 L HN -0.124 nan 8.230 nan 0.000 0.442 123 V N 0.576 120.495 119.914 0.010 0.000 2.220 123 V HA -0.342 3.779 4.120 0.001 0.000 0.250 123 V C 2.221 178.322 176.094 0.012 0.000 1.056 123 V CA 2.242 64.569 62.300 0.044 0.000 1.016 123 V CB -0.643 31.217 31.823 0.062 0.000 0.639 123 V HN 0.544 nan 8.190 nan 0.000 0.446 124 N N -0.503 118.200 118.700 0.005 0.000 2.459 124 N HA -0.081 4.660 4.740 0.001 0.000 0.181 124 N C 1.781 177.299 175.510 0.014 0.000 1.046 124 N CA 0.782 53.838 53.050 0.009 0.000 0.904 124 N CB -0.067 38.425 38.487 0.008 0.000 0.964 124 N HN 0.567 nan 8.380 nan 0.000 0.444 125 K N 0.626 121.020 120.400 -0.009 0.000 2.062 125 K HA 0.068 4.388 4.320 0.001 0.000 0.205 125 K C 1.940 178.529 176.600 -0.019 0.000 1.051 125 K CA 0.685 56.969 56.287 -0.006 0.000 0.941 125 K CB 0.140 32.608 32.500 -0.055 0.000 0.719 125 K HN 0.146 nan 8.250 nan 0.000 0.440 126 I N 0.568 121.084 120.570 -0.090 0.000 2.500 126 I HA -0.198 3.972 4.170 0.001 0.000 0.252 126 I C 1.729 177.861 176.117 0.025 0.000 1.142 126 I CA 0.619 61.839 61.300 -0.133 0.000 1.451 126 I CB 0.040 37.986 38.000 -0.090 0.000 1.093 126 I HN 0.040 nan 8.210 nan 0.000 0.430 127 L N 0.260 121.506 121.223 0.039 0.000 2.202 127 L HA 0.099 4.439 4.340 0.001 0.000 0.205 127 L C 1.177 178.087 176.870 0.066 0.000 1.083 127 L CA 0.984 55.856 54.840 0.054 0.000 0.790 127 L CB -0.638 41.443 42.059 0.037 0.000 0.942 127 L HN 0.034 nan 8.230 nan 0.000 0.452 128 R N -0.164 120.376 120.500 0.066 0.000 2.484 128 R HA 0.098 4.439 4.340 0.001 0.000 0.293 128 R C 1.469 177.804 176.300 0.058 0.000 1.023 128 R CA 0.411 56.543 56.100 0.054 0.000 1.037 128 R CB 0.522 30.848 30.300 0.044 0.000 0.951 128 R HN 0.172 nan 8.270 nan 0.000 0.418 129 A N 3.928 126.770 122.820 0.036 0.000 1.927 129 A HA -0.197 4.123 4.320 0.001 0.000 0.220 129 A C 2.235 179.825 177.584 0.009 0.000 1.185 129 A CA 2.041 54.093 52.037 0.024 0.000 0.639 129 A CB -0.979 18.029 19.000 0.014 0.000 0.820 129 A HN 0.945 nan 8.150 nan 0.000 0.451 130 G N -0.219 108.586 108.800 0.009 0.000 2.485 130 G HA2 -0.290 3.670 3.960 0.001 0.000 0.221 130 G HA3 -0.290 3.670 3.960 0.001 0.000 0.221 130 G C 1.185 176.074 174.900 -0.019 0.000 1.115 130 G CA 1.109 46.207 45.100 -0.003 0.000 0.751 130 G HN 0.597 nan 8.290 nan 0.000 0.567 131 N N 0.617 119.315 118.700 -0.002 0.000 2.398 131 N HA 0.025 4.766 4.740 0.001 0.000 0.188 131 N C 0.299 175.620 175.510 -0.315 0.000 1.122 131 N CA 0.610 53.630 53.050 -0.049 0.000 0.866 131 N CB 0.082 38.672 38.487 0.171 0.000 0.970 131 N HN 0.338 nan 8.380 nan 0.000 0.462 132 D N 0.760 121.054 120.400 -0.177 0.000 2.735 132 D HA -0.213 4.427 4.640 0.001 0.000 0.235 132 D C -1.096 175.012 176.300 -0.320 0.000 1.175 132 D CA 0.907 54.790 54.000 -0.194 0.000 0.683 132 D CB -1.429 39.268 40.800 -0.172 0.000 1.008 132 D HN 0.452 nan 8.370 nan 0.000 0.416 133 H N 0.507 119.581 119.070 0.006 0.000 2.466 133 H HA 0.392 4.949 4.556 0.001 0.000 0.338 133 H C 0.065 175.396 175.328 0.005 0.000 1.091 133 H CA -0.869 55.182 56.048 0.006 0.000 1.207 133 H CB 1.042 30.809 29.762 0.008 0.000 1.466 133 H HN 0.229 nan 8.280 nan 0.000 0.493 134 E N 3.918 124.187 120.200 0.114 0.000 2.249 134 E HA 0.272 4.622 4.350 0.001 0.000 0.280 134 E C -0.671 175.931 176.600 0.003 0.000 1.016 134 E CA -1.185 55.243 56.400 0.047 0.000 0.830 134 E CB 1.297 31.010 29.700 0.021 0.000 1.081 134 E HN 0.363 nan 8.360 nan 0.000 0.395 135 K N 2.621 122.996 120.400 -0.042 0.000 2.397 135 K HA 0.399 4.719 4.320 0.001 0.000 0.253 135 K C -1.045 175.332 176.600 -0.371 0.000 0.932 135 K CA -0.715 55.444 56.287 -0.212 0.000 0.795 135 K CB 2.264 34.639 32.500 -0.207 0.000 1.159 135 K HN 0.723 nan 8.250 nan 0.000 0.424 136 E N 2.603 122.498 120.200 -0.509 0.000 2.171 136 E HA 0.400 4.750 4.350 0.001 0.000 0.271 136 E C -1.465 174.784 176.600 -0.586 0.000 0.916 136 E CA -0.692 55.480 56.400 -0.380 0.000 0.774 136 E CB 0.978 30.573 29.700 -0.175 0.000 1.128 136 E HN 0.525 nan 8.360 nan 0.000 0.403 137 Y N 2.715 123.001 120.300 -0.023 0.000 2.462 137 Y HA 0.425 4.975 4.550 0.000 0.000 0.346 137 Y C -0.694 175.154 175.900 -0.086 0.000 0.976 137 Y CA -1.189 56.879 58.100 -0.052 0.000 1.044 137 Y CB 1.469 39.900 38.460 -0.048 0.000 1.230 137 Y HN 0.395 nan 8.280 nan 0.000 0.455 138 L N 3.867 125.112 121.223 0.037 0.000 2.298 138 L HA 0.631 4.971 4.340 0.001 0.000 0.284 138 L C -0.982 175.794 176.870 -0.157 0.000 1.013 138 L CA -0.858 53.940 54.840 -0.070 0.000 0.824 138 L CB 1.231 43.268 42.059 -0.036 0.000 1.221 138 L HN 0.459 nan 8.230 nan 0.000 0.418 139 V N 3.177 122.854 119.914 -0.395 0.000 2.540 139 V HA 0.611 4.731 4.120 0.001 0.000 0.302 139 V C 0.024 175.905 176.094 -0.355 0.000 1.035 139 V CA -0.608 61.399 62.300 -0.488 0.000 0.873 139 V CB 2.089 33.299 31.823 -1.021 0.000 0.992 139 V HN 0.759 nan 8.190 nan 0.000 0.428 140 T N 4.411 118.891 114.554 -0.124 0.000 2.794 140 T HA 0.693 5.044 4.350 0.001 0.000 0.280 140 T C -0.229 174.524 174.700 0.090 0.000 0.987 140 T CA -0.467 61.642 62.100 0.015 0.000 0.993 140 T CB 1.645 70.527 68.868 0.023 0.000 0.939 140 T HN 0.727 nan 8.240 nan 0.000 0.449 141 V N 0.386 120.427 119.914 0.213 0.000 3.046 141 V HA 0.584 4.705 4.120 0.001 0.000 0.316 141 V C 0.784 177.011 176.094 0.221 0.000 1.104 141 V CA -0.989 61.475 62.300 0.273 0.000 1.006 141 V CB 1.887 33.983 31.823 0.456 0.000 1.058 141 V HN 0.757 nan 8.190 nan 0.000 0.440 142 D N 1.289 121.782 120.400 0.154 0.000 2.077 142 D HA -0.083 4.558 4.640 0.001 0.000 0.196 142 D C 0.668 177.009 176.300 0.069 0.000 0.986 142 D CA 1.160 55.166 54.000 0.010 0.000 0.829 142 D CB -0.115 40.673 40.800 -0.020 0.000 0.983 142 D HN 0.689 nan 8.370 nan 0.000 0.453 143 K N 0.879 121.336 120.400 0.095 0.000 2.102 143 K HA 0.367 4.688 4.320 0.001 0.000 0.244 143 K C -2.443 174.427 176.600 0.450 0.000 1.021 143 K CA -1.695 54.648 56.287 0.093 0.000 0.913 143 K CB 0.504 32.699 32.500 -0.509 0.000 1.062 143 K HN 0.074 nan 8.250 nan 0.000 0.485 144 P HA 0.162 nan 4.420 nan 0.000 0.279 144 P C -0.554 176.810 177.300 0.106 0.000 1.239 144 P CA -0.157 62.860 63.100 -0.138 0.000 0.789 144 P CB 0.384 31.910 31.700 -0.289 0.000 0.933 145 I N 2.593 123.191 120.570 0.047 0.000 2.494 145 I HA 0.058 4.229 4.170 0.001 0.000 0.289 145 I C 1.406 177.563 176.117 0.067 0.000 1.106 145 I CA 0.244 61.593 61.300 0.082 0.000 1.369 145 I CB -0.038 38.027 38.000 0.108 0.000 1.410 145 I HN 0.385 nan 8.210 nan 0.000 0.523 146 T N 1.268 115.893 114.554 0.119 0.000 2.862 146 T HA 0.294 4.644 4.350 0.001 0.000 0.276 146 T C 0.834 175.568 174.700 0.057 0.000 0.974 146 T CA -0.611 61.536 62.100 0.079 0.000 0.966 146 T CB 1.652 70.574 68.868 0.089 0.000 1.072 146 T HN 0.587 nan 8.240 nan 0.000 0.538 147 E N -0.043 120.159 120.200 0.005 0.000 2.051 147 E HA -0.065 4.286 4.350 0.001 0.000 0.189 147 E C 1.985 178.539 176.600 -0.078 0.000 0.979 147 E CA 0.909 57.283 56.400 -0.044 0.000 0.803 147 E CB -0.176 29.499 29.700 -0.041 0.000 0.761 147 E HN 0.925 nan 8.360 nan 0.000 0.451 148 E N 0.858 121.032 120.200 -0.044 0.000 2.257 148 E HA -0.313 4.038 4.350 0.001 0.000 0.229 148 E C 1.648 178.148 176.600 -0.166 0.000 1.089 148 E CA 1.980 58.344 56.400 -0.061 0.000 0.947 148 E CB -0.418 29.281 29.700 -0.001 0.000 0.808 148 E HN 0.270 nan 8.360 nan 0.000 0.471 149 F N 0.544 120.288 119.950 -0.343 0.000 2.039 149 F HA -0.026 4.501 4.527 0.001 0.000 0.294 149 F C 2.204 177.643 175.800 -0.603 0.000 1.130 149 F CA 1.801 59.437 58.000 -0.607 0.000 1.189 149 F CB -0.598 38.091 39.000 -0.519 0.000 0.983 149 F HN 0.076 nan 8.300 nan 0.000 0.471 150 I N 0.580 120.829 120.570 -0.534 0.000 2.194 150 I HA -0.363 3.808 4.170 0.001 0.000 0.246 150 I C 2.641 178.476 176.117 -0.471 0.000 1.093 150 I CA 1.991 62.926 61.300 -0.607 0.000 1.355 150 I CB -0.720 37.093 38.000 -0.312 0.000 1.046 150 I HN 0.257 nan 8.210 nan 0.000 0.413 151 R N 1.268 121.571 120.500 -0.329 0.000 2.064 151 R HA -0.126 4.214 4.340 0.001 0.000 0.228 151 R C 2.401 178.555 176.300 -0.243 0.000 1.144 151 R CA 1.932 57.897 56.100 -0.226 0.000 0.932 151 R CB -0.872 29.340 30.300 -0.148 0.000 0.833 151 R HN 0.295 nan 8.270 nan 0.000 0.429 152 G N 0.478 109.096 108.800 -0.304 0.000 2.462 152 G HA2 -0.293 3.667 3.960 0.001 0.000 0.220 152 G HA3 -0.293 3.667 3.960 0.001 0.000 0.220 152 G C 1.402 176.245 174.900 -0.095 0.000 1.121 152 G CA 0.925 45.909 45.100 -0.194 0.000 0.758 152 G HN 0.389 nan 8.290 nan 0.000 0.559 153 M N 0.214 119.583 119.600 -0.385 0.000 2.193 153 M HA 0.110 4.590 4.480 0.001 0.000 0.265 153 M C 2.678 178.876 176.300 -0.169 0.000 1.071 153 M CA 1.347 56.521 55.300 -0.211 0.000 1.140 153 M CB 0.047 32.256 32.600 -0.653 0.000 1.369 153 M HN 0.197 nan 8.290 nan 0.000 0.423 154 S N -0.144 115.419 115.700 -0.228 0.000 2.419 154 S HA -0.018 4.452 4.470 0.001 0.000 0.233 154 S C 1.561 176.113 174.600 -0.081 0.000 1.016 154 S CA 1.222 59.335 58.200 -0.145 0.000 0.974 154 S CB -0.273 62.836 63.200 -0.152 0.000 0.786 154 S HN 0.566 nan 8.310 nan 0.000 0.492 155 A N 0.146 122.926 122.820 -0.067 0.000 2.337 155 A HA 0.571 4.891 4.320 0.001 0.000 0.227 155 A C 0.995 178.570 177.584 -0.015 0.000 1.259 155 A CA 0.390 52.407 52.037 -0.034 0.000 0.870 155 A CB -1.038 17.948 19.000 -0.024 0.000 0.927 155 A HN 1.254 nan 8.150 nan 0.000 0.497 156 G N -0.916 107.873 108.800 -0.018 0.000 3.285 156 G HA2 0.173 4.133 3.960 0.001 0.000 0.685 156 G HA3 0.173 4.133 3.960 0.001 0.000 0.685 156 G C -0.443 174.440 174.900 -0.029 0.000 0.938 156 G CA -0.038 45.048 45.100 -0.023 0.000 0.778 156 G HN 1.749 nan 8.290 nan 0.000 0.515 157 V N 3.628 123.498 119.914 -0.074 0.000 2.769 157 V HA 0.972 5.092 4.120 0.001 0.000 0.312 157 V C -2.238 173.702 176.094 -0.257 0.000 1.061 157 V CA -2.130 60.050 62.300 -0.200 0.000 0.931 157 V CB 2.611 34.272 31.823 -0.270 0.000 1.010 157 V HN 0.778 nan 8.190 nan 0.000 0.433 158 P HA 0.334 nan 4.420 nan 0.000 0.283 158 P C 0.288 177.449 177.300 -0.230 0.000 1.412 158 P CA -0.173 62.785 63.100 -0.235 0.000 0.912 158 P CB 0.645 32.232 31.700 -0.189 0.000 1.132 159 I N 1.893 122.373 120.570 -0.151 0.000 5.146 159 I HA 0.242 4.412 4.170 0.001 0.000 0.233 159 I C 0.573 176.653 176.117 -0.063 0.000 0.965 159 I CA -0.196 61.040 61.300 -0.106 0.000 1.750 159 I CB -0.505 37.444 38.000 -0.086 0.000 1.492 159 I HN -0.131 nan 8.210 nan 0.000 0.465 160 L N 2.686 123.880 121.223 -0.048 0.000 2.384 160 L HA 0.377 4.718 4.340 0.001 0.000 0.258 160 L C 0.927 177.779 176.870 -0.030 0.000 1.266 160 L CA 0.215 55.035 54.840 -0.033 0.000 1.162 160 L CB -0.305 41.738 42.059 -0.027 0.000 1.375 160 L HN 0.760 nan 8.230 nan 0.000 0.420 161 G N 0.427 109.209 108.800 -0.030 0.000 2.296 161 G HA2 -0.317 3.643 3.960 0.001 0.000 0.282 161 G HA3 -0.317 3.643 3.960 0.001 0.000 0.282 161 G C 0.296 175.179 174.900 -0.029 0.000 1.014 161 G CA 0.895 45.980 45.100 -0.025 0.000 0.812 161 G HN 0.600 nan 8.290 nan 0.000 0.508 162 T N -2.810 111.721 114.554 -0.039 0.000 2.653 162 T HA 0.698 5.049 4.350 0.001 0.000 0.306 162 T C -0.944 173.723 174.700 -0.056 0.000 1.426 162 T CA 0.667 62.743 62.100 -0.039 0.000 1.008 162 T CB 1.500 70.349 68.868 -0.031 0.000 1.692 162 T HN 1.666 nan 8.240 nan 0.000 0.483 163 V N 1.044 120.926 119.914 -0.052 0.000 2.789 163 V HA 0.868 4.988 4.120 0.001 0.000 0.311 163 V C 0.139 176.202 176.094 -0.052 0.000 1.073 163 V CA -0.042 62.218 62.300 -0.067 0.000 0.921 163 V CB 1.271 33.056 31.823 -0.065 0.000 1.009 163 V HN 1.248 nan 8.190 nan 0.000 0.426 164 T N 1.683 116.201 114.554 -0.060 0.000 2.940 164 T HA 0.234 4.585 4.350 0.001 0.000 0.309 164 T C 0.129 174.811 174.700 -0.030 0.000 1.056 164 T CA -0.251 61.825 62.100 -0.041 0.000 1.137 164 T CB 0.373 69.216 68.868 -0.042 0.000 0.976 164 T HN 0.966 nan 8.240 nan 0.000 0.547 165 K N 2.763 123.151 120.400 -0.019 0.000 2.489 165 K HA 0.026 4.347 4.320 0.001 0.000 0.278 165 K C 1.001 177.593 176.600 -0.015 0.000 1.000 165 K CA -0.209 56.069 56.287 -0.014 0.000 1.012 165 K CB 0.442 32.938 32.500 -0.007 0.000 0.903 165 K HN 0.784 nan 8.250 nan 0.000 0.485 166 K N 1.608 121.998 120.400 -0.017 0.000 2.286 166 K HA 0.172 4.492 4.320 0.001 0.000 0.256 166 K C 0.050 176.640 176.600 -0.015 0.000 0.999 166 K CA -0.633 55.642 56.287 -0.020 0.000 0.908 166 K CB 0.281 32.768 32.500 -0.022 0.000 0.981 166 K HN 0.818 nan 8.250 nan 0.000 0.500 167 C N -1.912 117.375 119.300 -0.021 0.000 3.233 167 C HA 0.431 4.891 4.460 0.001 0.000 0.358 167 C C -1.765 173.215 174.990 -0.018 0.000 1.461 167 C CA -1.402 57.610 59.018 -0.010 0.000 1.180 167 C CB 0.377 28.122 27.740 0.010 0.000 1.604 167 C HN 0.853 nan 8.230 nan 0.000 0.437 168 K N 0.807 121.207 120.400 -0.001 0.000 2.312 168 K HA 0.674 4.994 4.320 0.001 0.000 0.287 168 K C -0.753 175.851 176.600 0.006 0.000 1.062 168 K CA 0.072 56.358 56.287 -0.002 0.000 0.934 168 K CB 0.977 33.483 32.500 0.011 0.000 1.027 168 K HN 0.626 nan 8.250 nan 0.000 0.478 169 V N 3.669 123.564 119.914 -0.032 0.000 2.525 169 V HA 0.401 4.522 4.120 0.001 0.000 0.299 169 V C -0.724 175.348 176.094 -0.037 0.000 1.034 169 V CA -0.922 61.350 62.300 -0.046 0.000 0.863 169 V CB 1.595 33.293 31.823 -0.208 0.000 0.999 169 V HN 0.648 nan 8.190 nan 0.000 0.423 170 K N 4.038 124.463 120.400 0.041 0.000 2.443 170 K HA 0.570 4.891 4.320 0.001 0.000 0.252 170 K C -0.626 176.035 176.600 0.103 0.000 0.933 170 K CA -0.763 55.548 56.287 0.041 0.000 0.792 170 K CB 2.229 34.753 32.500 0.041 0.000 1.185 170 K HN 0.604 nan 8.250 nan 0.000 0.425 171 K N 2.329 122.771 120.400 0.070 0.000 2.202 171 K HA 0.066 4.386 4.320 0.001 0.000 0.264 171 K C -0.044 176.612 176.600 0.094 0.000 1.010 171 K CA 0.021 56.376 56.287 0.113 0.000 0.940 171 K CB 0.809 33.346 32.500 0.063 0.000 0.983 171 K HN 0.665 nan 8.250 nan 0.000 0.475 172 E N 0.489 120.753 120.200 0.106 0.000 2.713 172 E HA 0.150 4.501 4.350 0.001 0.000 0.201 172 E C -0.301 176.335 176.600 0.059 0.000 0.935 172 E CA 0.089 56.533 56.400 0.072 0.000 1.273 172 E CB 0.541 30.284 29.700 0.072 0.000 1.221 172 E HN 0.600 nan 8.360 nan 0.000 0.547 173 A N 1.709 124.574 122.820 0.075 0.000 2.347 173 A HA 0.529 4.850 4.320 0.001 0.000 0.301 173 A C -2.075 175.524 177.584 0.025 0.000 1.163 173 A CA -1.193 50.880 52.037 0.060 0.000 0.860 173 A CB 0.699 19.757 19.000 0.098 0.000 1.367 173 A HN -0.132 nan 8.150 nan 0.000 0.461 174 P HA -0.010 nan 4.420 nan 0.000 0.226 174 P C 0.409 177.477 177.300 -0.386 0.000 1.153 174 P CA 1.371 64.326 63.100 -0.241 0.000 0.777 174 P CB 0.015 31.499 31.700 -0.360 0.000 0.794 175 F N -1.586 118.425 119.950 0.102 0.000 2.706 175 F HA 0.190 4.718 4.527 0.001 0.000 0.313 175 F C 0.771 176.656 175.800 0.141 0.000 1.096 175 F CA -0.158 57.916 58.000 0.122 0.000 1.219 175 F CB 0.963 40.013 39.000 0.082 0.000 1.051 175 F HN -0.387 nan 8.300 nan 0.000 0.568 176 V N 1.369 121.438 119.914 0.260 0.000 2.588 176 V HA 0.405 4.526 4.120 0.001 0.000 0.304 176 V C -0.828 175.390 176.094 0.205 0.000 1.042 176 V CA -0.929 61.472 62.300 0.169 0.000 0.877 176 V CB 1.895 33.778 31.823 0.100 0.000 0.996 176 V HN 0.098 nan 8.190 nan 0.000 0.425 177 F N 3.121 123.132 119.950 0.102 0.000 2.588 177 F HA 0.809 5.337 4.527 0.001 0.000 0.314 177 F C -0.574 175.265 175.800 0.064 0.000 1.069 177 F CA -1.260 56.783 58.000 0.071 0.000 0.931 177 F CB 1.520 40.560 39.000 0.068 0.000 1.260 177 F HN 0.409 nan 8.300 nan 0.000 0.465 178 R N 3.247 123.905 120.500 0.263 0.000 2.474 178 R HA 0.777 5.118 4.340 0.001 0.000 0.295 178 R C -1.715 174.764 176.300 0.298 0.000 0.980 178 R CA -0.782 55.416 56.100 0.164 0.000 0.934 178 R CB 1.400 31.758 30.300 0.097 0.000 1.101 178 R HN 1.014 nan 8.270 nan 0.000 0.469 179 I N 2.515 123.236 120.570 0.252 0.000 2.571 179 I HA 0.276 4.446 4.170 0.001 0.000 0.289 179 I C -1.376 174.871 176.117 0.217 0.000 1.115 179 I CA -0.361 61.100 61.300 0.268 0.000 1.045 179 I CB 2.603 40.840 38.000 0.396 0.000 1.238 179 I HN 0.611 nan 8.210 nan 0.000 0.424 180 T N 7.717 122.354 114.554 0.139 0.000 2.770 180 T HA 0.575 4.926 4.350 0.001 0.000 0.283 180 T C -0.307 174.462 174.700 0.115 0.000 0.988 180 T CA -0.398 61.765 62.100 0.104 0.000 0.957 180 T CB 1.010 69.904 68.868 0.042 0.000 0.930 180 T HN 0.306 nan 8.240 nan 0.000 0.443 181 L N 2.451 123.771 121.223 0.162 0.000 2.313 181 L HA 0.633 4.974 4.340 0.001 0.000 0.268 181 L C 0.631 177.561 176.870 0.101 0.000 1.010 181 L CA -0.947 53.977 54.840 0.139 0.000 0.814 181 L CB 1.885 44.063 42.059 0.198 0.000 1.304 181 L HN 0.383 nan 8.230 nan 0.000 0.441 182 V N 0.247 120.204 119.914 0.072 0.000 3.432 182 V HA 0.108 4.229 4.120 0.001 0.000 0.298 182 V C 0.211 176.341 176.094 0.061 0.000 1.464 182 V CA 0.248 62.582 62.300 0.057 0.000 1.046 182 V CB 0.697 32.534 31.823 0.023 0.000 0.887 182 V HN 0.941 nan 8.190 nan 0.000 0.441 183 Q N -1.064 118.775 119.800 0.065 0.000 3.022 183 Q HA 0.751 5.091 4.340 0.001 0.000 0.313 183 Q C -0.109 175.929 176.000 0.063 0.000 1.018 183 Q CA -0.448 55.386 55.803 0.052 0.000 0.799 183 Q CB 2.058 30.813 28.738 0.028 0.000 1.498 183 Q HN 0.004 nan 8.270 nan 0.000 0.494 184 G N 0.996 109.818 108.800 0.037 0.000 4.341 184 G HA2 0.314 4.274 3.960 0.001 0.000 0.252 184 G HA3 0.314 4.274 3.960 0.001 0.000 0.252 184 G C -0.724 174.176 174.900 0.000 0.000 2.181 184 G CA -0.537 44.578 45.100 0.025 0.000 0.602 184 G HN 0.351 nan 8.290 nan 0.000 0.346 185 L N 0.583 121.800 121.223 -0.011 0.000 2.476 185 L HA 0.222 4.562 4.340 0.001 0.000 0.264 185 L C 1.148 178.003 176.870 -0.025 0.000 1.224 185 L CA -0.681 54.149 54.840 -0.017 0.000 0.821 185 L CB 0.572 42.618 42.059 -0.022 0.000 1.101 185 L HN 0.414 nan 8.230 nan 0.000 0.488 186 N N 1.781 120.467 118.700 -0.023 0.000 2.434 186 N HA -0.065 4.676 4.740 0.001 0.000 0.268 186 N C 0.013 175.505 175.510 -0.030 0.000 1.256 186 N CA 0.084 53.120 53.050 -0.024 0.000 0.914 186 N CB 0.228 38.704 38.487 -0.019 0.000 1.088 186 N HN 0.517 nan 8.380 nan 0.000 0.478 187 R N 1.398 121.875 120.500 -0.038 0.000 3.627 187 R HA -0.293 4.047 4.340 0.001 0.000 0.281 187 R C 1.299 177.570 176.300 -0.048 0.000 1.140 187 R CA 0.925 56.998 56.100 -0.045 0.000 0.761 187 R CB -1.513 28.771 30.300 -0.026 0.000 1.181 187 R HN 0.770 nan 8.270 nan 0.000 0.472 188 Q N 0.975 120.737 119.800 -0.063 0.000 2.047 188 Q HA -0.244 4.097 4.340 0.001 0.000 0.211 188 Q C 1.859 177.838 176.000 -0.035 0.000 1.005 188 Q CA 2.397 58.168 55.803 -0.052 0.000 0.866 188 Q CB -0.083 28.618 28.738 -0.062 0.000 0.938 188 Q HN 0.679 nan 8.270 nan 0.000 0.414 189 I N -0.144 120.388 120.570 -0.063 0.000 2.226 189 I HA -0.281 3.889 4.170 0.001 0.000 0.245 189 I C 2.537 178.697 176.117 0.072 0.000 1.100 189 I CA 1.177 62.479 61.300 0.003 0.000 1.374 189 I CB -0.367 37.598 38.000 -0.057 0.000 1.057 189 I HN 0.242 nan 8.210 nan 0.000 0.413 190 R N 0.705 121.222 120.500 0.029 0.000 2.091 190 R HA -0.150 4.190 4.340 0.001 0.000 0.238 190 R C 2.446 178.793 176.300 0.078 0.000 1.136 190 R CA 1.370 57.507 56.100 0.061 0.000 0.959 190 R CB -0.298 30.015 30.300 0.023 0.000 0.856 190 R HN 0.381 nan 8.270 nan 0.000 0.437 191 R N 0.030 120.556 120.500 0.043 0.000 2.090 191 R HA 0.010 4.351 4.340 0.001 0.000 0.228 191 R C 2.314 178.641 176.300 0.046 0.000 1.110 191 R CA 1.260 57.380 56.100 0.034 0.000 0.973 191 R CB -0.159 30.141 30.300 -0.001 0.000 0.869 191 R HN 0.197 nan 8.270 nan 0.000 0.440 192 M N -0.231 119.401 119.600 0.054 0.000 2.117 192 M HA -0.203 4.278 4.480 0.001 0.000 0.262 192 M C 2.359 178.780 176.300 0.202 0.000 1.065 192 M CA 1.361 56.696 55.300 0.058 0.000 1.114 192 M CB -0.299 32.346 32.600 0.076 0.000 1.361 192 M HN 0.252 nan 8.290 nan 0.000 0.408 193 C N 0.426 119.908 119.300 0.304 0.000 2.446 193 C HA -0.099 4.361 4.460 0.001 0.000 0.277 193 C C 2.468 177.694 174.990 0.392 0.000 1.275 193 C CA 0.776 60.088 59.018 0.490 0.000 1.727 193 C CB -1.021 26.988 27.740 0.449 0.000 2.010 193 C HN 0.545 nan 8.230 nan 0.000 0.486 194 E N -0.179 120.159 120.200 0.229 0.000 2.118 194 E HA -0.285 4.065 4.350 0.001 0.000 0.195 194 E C 1.830 178.498 176.600 0.113 0.000 0.992 194 E CA 1.598 58.090 56.400 0.153 0.000 0.804 194 E CB -0.361 29.395 29.700 0.092 0.000 0.741 194 E HN 0.767 nan 8.360 nan 0.000 0.458 195 H N -0.190 118.841 119.070 -0.065 0.000 2.390 195 H HA -0.146 4.410 4.556 0.001 0.000 0.298 195 H C 1.010 176.211 175.328 -0.212 0.000 1.106 195 H CA 1.604 57.502 56.048 -0.249 0.000 1.297 195 H CB -0.150 29.287 29.762 -0.541 0.000 1.375 195 H HN 0.092 nan 8.280 nan 0.000 0.509 196 F N -0.781 119.317 119.950 0.247 0.000 2.660 196 F HA 0.241 4.769 4.527 0.000 0.000 0.297 196 F C 1.790 177.733 175.800 0.238 0.000 1.132 196 F CA 0.121 58.279 58.000 0.263 0.000 1.372 196 F CB 0.581 39.907 39.000 0.543 0.000 1.003 196 F HN 0.399 nan 8.300 nan 0.000 0.524 197 G N -0.595 108.347 108.800 0.238 0.000 2.184 197 G HA2 -0.344 3.616 3.960 0.001 0.000 0.264 197 G HA3 -0.344 3.616 3.960 0.001 0.000 0.264 197 G C -0.022 174.889 174.900 0.017 0.000 0.975 197 G CA -0.179 44.967 45.100 0.077 0.000 0.642 197 G HN 0.340 nan 8.290 nan 0.000 0.536 198 Y N 0.578 120.897 120.300 0.032 0.000 2.335 198 Y HA 0.645 5.195 4.550 0.000 0.000 0.323 198 Y C 0.722 176.662 175.900 0.067 0.000 1.224 198 Y CA -0.726 57.370 58.100 -0.007 0.000 1.241 198 Y CB 1.103 39.484 38.460 -0.131 0.000 1.235 198 Y HN 0.164 nan 8.280 nan 0.000 0.492 199 E N 1.353 121.675 120.200 0.203 0.000 2.234 199 E HA 0.450 4.800 4.350 0.001 0.000 0.266 199 E C -1.572 175.117 176.600 0.148 0.000 0.877 199 E CA -0.719 55.767 56.400 0.143 0.000 0.758 199 E CB 1.764 31.505 29.700 0.068 0.000 1.170 199 E HN 0.439 nan 8.360 nan 0.000 0.415 200 V N 4.976 124.969 119.914 0.131 0.000 2.637 200 V HA 0.066 4.186 4.120 0.001 0.000 0.296 200 V C 1.057 177.183 176.094 0.053 0.000 1.046 200 V CA 0.127 62.489 62.300 0.104 0.000 1.066 200 V CB 1.227 33.096 31.823 0.076 0.000 0.968 200 V HN 0.674 nan 8.190 nan 0.000 0.483 201 K N 2.505 122.927 120.400 0.037 0.000 2.387 201 K HA 0.300 4.620 4.320 0.001 0.000 0.197 201 K C 0.393 176.991 176.600 -0.004 0.000 1.127 201 K CA 0.345 56.636 56.287 0.008 0.000 0.950 201 K CB 0.642 33.137 32.500 -0.008 0.000 1.017 201 K HN 0.601 nan 8.250 nan 0.000 0.519 202 K N 0.627 121.022 120.400 -0.007 0.000 2.502 202 K HA 0.355 4.676 4.320 0.001 0.000 0.257 202 K C -1.922 174.658 176.600 -0.034 0.000 0.938 202 K CA -0.712 55.565 56.287 -0.017 0.000 0.819 202 K CB 1.472 33.962 32.500 -0.017 0.000 1.333 202 K HN -0.123 nan 8.250 nan 0.000 0.434 203 L N 3.181 124.388 121.223 -0.027 0.000 2.611 203 L HA 0.417 4.757 4.340 0.001 0.000 0.263 203 L C -1.753 175.125 176.870 0.014 0.000 0.969 203 L CA -0.012 54.811 54.840 -0.029 0.000 0.894 203 L CB 1.449 43.481 42.059 -0.044 0.000 1.229 203 L HN 0.822 nan 8.230 nan 0.000 0.416 204 E N 4.197 124.419 120.200 0.037 0.000 2.224 204 E HA 0.454 4.804 4.350 0.001 0.000 0.265 204 E C -1.127 175.523 176.600 0.082 0.000 0.878 204 E CA -0.786 55.641 56.400 0.045 0.000 0.759 204 E CB 1.629 31.333 29.700 0.007 0.000 1.164 204 E HN 0.621 nan 8.360 nan 0.000 0.414 205 R N 2.617 123.157 120.500 0.066 0.000 2.221 205 R HA 0.196 4.536 4.340 0.001 0.000 0.327 205 R C 0.610 176.834 176.300 -0.127 0.000 1.033 205 R CA 0.321 56.373 56.100 -0.080 0.000 0.887 205 R CB 0.709 30.922 30.300 -0.144 0.000 1.057 205 R HN 0.677 nan 8.270 nan 0.000 0.455 206 T N 0.997 115.453 114.554 -0.163 0.000 3.001 206 T HA 0.220 4.570 4.350 0.001 0.000 0.251 206 T C 0.568 175.196 174.700 -0.120 0.000 1.040 206 T CA -0.273 61.764 62.100 -0.105 0.000 0.985 206 T CB 0.159 68.984 68.868 -0.072 0.000 1.011 206 T HN 0.554 nan 8.240 nan 0.000 0.509 207 R N 0.031 120.416 120.500 -0.192 0.000 2.633 207 R HA 0.571 4.911 4.340 0.001 0.000 0.255 207 R C -2.276 173.888 176.300 -0.226 0.000 1.106 207 R CA -0.702 55.302 56.100 -0.160 0.000 0.959 207 R CB 1.326 31.564 30.300 -0.105 0.000 1.259 207 R HN 0.277 nan 8.270 nan 0.000 0.453 208 I N 6.545 127.003 120.570 -0.188 0.000 2.410 208 I HA 0.264 4.434 4.170 0.001 0.000 0.286 208 I C 0.913 177.035 176.117 0.008 0.000 1.009 208 I CA -0.583 60.613 61.300 -0.173 0.000 1.111 208 I CB 1.759 39.508 38.000 -0.418 0.000 1.262 208 I HN 0.885 nan 8.210 nan 0.000 0.443 209 M N 3.525 123.139 119.600 0.023 0.000 7.319 209 M HA -0.408 4.072 4.480 0.001 0.000 0.320 209 M C 1.409 177.746 176.300 0.062 0.000 0.480 209 M CA 2.477 57.819 55.300 0.070 0.000 1.311 209 M CB -1.070 31.586 32.600 0.093 0.000 0.421 209 M HN 0.854 nan 8.290 nan 0.000 0.801 210 N N 1.041 119.788 118.700 0.077 0.000 2.463 210 N HA 0.088 4.828 4.740 0.001 0.000 0.181 210 N C -0.043 175.510 175.510 0.071 0.000 1.078 210 N CA 0.670 53.757 53.050 0.060 0.000 0.902 210 N CB 0.127 38.641 38.487 0.045 0.000 0.970 210 N HN 0.361 nan 8.380 nan 0.000 0.451 211 V N 1.252 121.238 119.914 0.119 0.000 2.630 211 V HA 0.470 4.590 4.120 0.001 0.000 0.305 211 V C 0.195 176.330 176.094 0.068 0.000 1.046 211 V CA -0.710 61.671 62.300 0.136 0.000 0.934 211 V CB 1.563 33.563 31.823 0.295 0.000 1.003 211 V HN 0.472 nan 8.190 nan 0.000 0.451 212 S N 3.000 118.729 115.700 0.050 0.000 2.627 212 S HA 0.537 5.008 4.470 0.001 0.000 0.283 212 S C 0.426 175.034 174.600 0.013 0.000 1.127 212 S CA -0.732 57.471 58.200 0.005 0.000 0.863 212 S CB 1.627 64.827 63.200 -0.001 0.000 1.121 212 S HN 0.505 nan 8.310 nan 0.000 0.479 213 L N 1.358 122.574 121.223 -0.011 0.000 2.127 213 L HA -0.011 4.329 4.340 0.001 0.000 0.211 213 L C 1.519 178.400 176.870 0.018 0.000 1.089 213 L CA 0.936 55.777 54.840 0.002 0.000 0.757 213 L CB -0.392 41.660 42.059 -0.012 0.000 0.899 213 L HN 0.902 nan 8.230 nan 0.000 0.434 214 S N -0.178 115.530 115.700 0.014 0.000 2.702 214 S HA 0.090 4.561 4.470 0.001 0.000 0.314 214 S C 1.191 175.804 174.600 0.023 0.000 1.244 214 S CA 0.792 59.002 58.200 0.016 0.000 1.058 214 S CB 0.056 63.265 63.200 0.014 0.000 0.783 214 S HN 0.696 nan 8.310 nan 0.000 0.503 215 G N 4.054 112.865 108.800 0.019 0.000 2.162 215 G HA2 -0.234 3.726 3.960 0.001 0.000 0.260 215 G HA3 -0.234 3.726 3.960 0.001 0.000 0.260 215 G C 0.146 175.060 174.900 0.024 0.000 0.976 215 G CA 0.309 45.420 45.100 0.019 0.000 0.655 215 G HN 0.758 nan 8.290 nan 0.000 0.533 216 I N 3.061 123.651 120.570 0.033 0.000 2.313 216 I HA 0.250 4.420 4.170 0.001 0.000 0.286 216 I C -1.685 174.458 176.117 0.044 0.000 1.091 216 I CA -2.197 59.130 61.300 0.045 0.000 1.216 216 I CB 1.040 39.082 38.000 0.070 0.000 1.434 216 I HN -0.090 nan 8.210 nan 0.000 0.487 217 P HA -0.063 nan 4.420 nan 0.000 0.269 217 P C -0.171 177.163 177.300 0.057 0.000 1.211 217 P CA -0.440 62.681 63.100 0.034 0.000 0.781 217 P CB 0.834 32.546 31.700 0.020 0.000 0.877 218 L N 1.799 123.056 121.223 0.056 0.000 2.559 218 L HA 0.198 4.539 4.340 0.001 0.000 0.282 218 L C 1.536 178.480 176.870 0.122 0.000 1.232 218 L CA 2.032 56.918 54.840 0.075 0.000 0.885 218 L CB -1.066 41.028 42.059 0.059 0.000 1.131 218 L HN 0.837 nan 8.230 nan 0.000 0.498 219 G N 2.301 111.211 108.800 0.182 0.000 2.160 219 G HA2 -0.206 3.754 3.960 0.001 0.000 0.251 219 G HA3 -0.206 3.754 3.960 0.001 0.000 0.251 219 G C 0.136 175.238 174.900 0.337 0.000 1.008 219 G CA 0.353 45.668 45.100 0.358 0.000 0.724 219 G HN 0.619 nan 8.290 nan 0.000 0.514 220 E N -0.666 119.679 120.200 0.242 0.000 2.359 220 E HA 0.694 5.045 4.350 0.001 0.000 0.266 220 E C 0.104 176.868 176.600 0.274 0.000 0.920 220 E CA -0.621 55.875 56.400 0.160 0.000 0.788 220 E CB 2.005 31.727 29.700 0.038 0.000 1.279 220 E HN 0.618 nan 8.360 nan 0.000 0.438 221 W N 0.367 121.723 121.300 0.094 0.000 3.118 221 W HA 0.690 5.350 4.660 0.001 0.000 0.328 221 W C -1.007 175.559 176.519 0.078 0.000 1.239 221 W CA -0.888 56.514 57.345 0.097 0.000 1.176 221 W CB 1.124 30.658 29.460 0.124 0.000 1.433 221 W HN 0.564 nan 8.180 nan 0.000 0.562 222 R N 0.345 121.146 120.500 0.501 0.000 2.734 222 R HA 0.388 4.728 4.340 0.001 0.000 0.271 222 R C -0.902 175.636 176.300 0.397 0.000 1.021 222 R CA -0.952 55.337 56.100 0.315 0.000 0.893 222 R CB 1.825 32.193 30.300 0.113 0.000 1.244 222 R HN 0.239 nan 8.270 nan 0.000 0.464 223 D N 0.894 121.472 120.400 0.297 0.000 2.360 223 D HA 0.145 4.786 4.640 0.001 0.000 0.242 223 D C -0.063 176.314 176.300 0.128 0.000 1.184 223 D CA -0.024 54.099 54.000 0.206 0.000 0.930 223 D CB 0.980 41.882 40.800 0.170 0.000 1.161 223 D HN 0.235 nan 8.370 nan 0.000 0.447 224 L N 1.258 122.526 121.223 0.075 0.000 2.367 224 L HA 0.092 4.432 4.340 0.001 0.000 0.275 224 L C 1.277 178.175 176.870 0.046 0.000 1.129 224 L CA -0.449 54.416 54.840 0.043 0.000 0.839 224 L CB 0.789 42.832 42.059 -0.028 0.000 1.133 224 L HN 0.447 nan 8.230 nan 0.000 0.453 225 T N -1.650 112.932 114.554 0.045 0.000 2.940 225 T HA -0.012 4.339 4.350 0.001 0.000 0.309 225 T C 0.814 175.534 174.700 0.034 0.000 1.056 225 T CA -0.574 61.548 62.100 0.038 0.000 1.137 225 T CB 0.642 69.530 68.868 0.034 0.000 0.976 225 T HN 0.595 nan 8.240 nan 0.000 0.547 226 D N 1.886 122.305 120.400 0.031 0.000 2.191 226 D HA -0.148 4.493 4.640 0.001 0.000 0.195 226 D C 1.497 177.816 176.300 0.032 0.000 1.003 226 D CA 1.691 55.708 54.000 0.029 0.000 0.867 226 D CB -0.157 40.654 40.800 0.019 0.000 0.926 226 D HN 0.655 nan 8.370 nan 0.000 0.450 227 D N 0.576 120.993 120.400 0.029 0.000 2.106 227 D HA -0.142 4.499 4.640 0.001 0.000 0.194 227 D C 1.995 178.316 176.300 0.035 0.000 0.988 227 D CA 1.014 55.032 54.000 0.030 0.000 0.845 227 D CB -0.513 40.302 40.800 0.026 0.000 0.990 227 D HN 0.340 nan 8.370 nan 0.000 0.448 228 E N 0.064 120.283 120.200 0.031 0.000 2.108 228 E HA -0.227 4.123 4.350 0.001 0.000 0.203 228 E C 2.033 178.642 176.600 0.014 0.000 1.022 228 E CA 0.650 57.064 56.400 0.023 0.000 0.823 228 E CB -0.175 29.540 29.700 0.024 0.000 0.744 228 E HN 0.086 nan 8.360 nan 0.000 0.456 229 L N 0.951 122.194 121.223 0.034 0.000 2.017 229 L HA -0.158 4.182 4.340 0.001 0.000 0.208 229 L C 2.091 179.070 176.870 0.182 0.000 1.073 229 L CA 1.540 56.431 54.840 0.084 0.000 0.745 229 L CB -0.593 41.519 42.059 0.088 0.000 0.894 229 L HN 0.150 nan 8.230 nan 0.000 0.432 230 I N -0.579 120.061 120.570 0.116 0.000 2.113 230 I HA -0.297 3.873 4.170 0.001 0.000 0.238 230 I C 2.164 178.354 176.117 0.122 0.000 1.070 230 I CA 1.376 62.746 61.300 0.118 0.000 1.332 230 I CB -0.591 37.443 38.000 0.056 0.000 1.044 230 I HN 0.214 nan 8.210 nan 0.000 0.402 231 D N 0.826 121.268 120.400 0.069 0.000 2.191 231 D HA -0.270 4.370 4.640 0.001 0.000 0.190 231 D C 2.078 178.399 176.300 0.036 0.000 1.007 231 D CA 1.627 55.656 54.000 0.048 0.000 0.865 231 D CB -0.495 40.325 40.800 0.033 0.000 0.929 231 D HN 0.303 nan 8.370 nan 0.000 0.447 232 L N -0.726 120.498 121.223 0.001 0.000 2.005 232 L HA -0.144 4.196 4.340 0.001 0.000 0.207 232 L C 2.337 179.126 176.870 -0.134 0.000 1.072 232 L CA 1.200 55.974 54.840 -0.109 0.000 0.744 232 L CB -0.325 41.588 42.059 -0.244 0.000 0.895 232 L HN -0.113 nan 8.230 nan 0.000 0.433 233 F N 0.457 120.363 119.950 -0.073 0.000 2.202 233 F HA -0.228 4.300 4.527 0.001 0.000 0.301 233 F C 2.425 178.207 175.800 -0.028 0.000 1.082 233 F CA 1.407 59.369 58.000 -0.063 0.000 1.313 233 F CB -0.296 38.672 39.000 -0.054 0.000 1.024 233 F HN 0.032 nan 8.300 nan 0.000 0.495 234 K N 0.073 120.569 120.400 0.160 0.000 2.097 234 K HA -0.048 4.272 4.320 0.001 0.000 0.205 234 K C 1.844 178.492 176.600 0.080 0.000 1.050 234 K CA 0.872 57.223 56.287 0.106 0.000 0.938 234 K CB -0.712 31.835 32.500 0.079 0.000 0.718 234 K HN 0.325 nan 8.250 nan 0.000 0.442 235 L N 1.612 122.872 121.223 0.061 0.000 2.749 235 L HA 0.030 4.370 4.340 0.001 0.000 0.245 235 L C 0.558 177.509 176.870 0.136 0.000 1.156 235 L CA 0.320 55.217 54.840 0.095 0.000 0.890 235 L CB -0.343 41.771 42.059 0.091 0.000 1.036 235 L HN 0.055 nan 8.230 nan 0.000 0.441 236 I N 0.178 120.793 120.570 0.075 0.000 2.509 236 I HA 0.259 4.430 4.170 0.001 0.000 0.293 236 I C -0.596 175.570 176.117 0.082 0.000 1.020 236 I CA -0.476 60.867 61.300 0.072 0.000 1.088 236 I CB 1.917 39.904 38.000 -0.022 0.000 1.267 236 I HN 0.057 nan 8.210 nan 0.000 0.430 237 E N 3.466 123.715 120.200 0.081 0.000 2.415 237 E HA 0.211 4.562 4.350 0.001 0.000 0.287 237 E C -1.533 175.104 176.600 0.062 0.000 1.068 237 E CA -0.485 55.954 56.400 0.064 0.000 0.732 237 E CB -0.729 29.004 29.700 0.054 0.000 1.168 237 E HN 0.443 nan 8.360 nan 0.000 0.418 238 N N 0.561 119.306 118.700 0.075 0.000 3.084 238 N HA 0.653 5.393 4.740 0.001 0.000 0.336 238 N C -0.699 174.845 175.510 0.057 0.000 1.391 238 N CA -0.692 52.408 53.050 0.083 0.000 0.712 238 N CB 0.964 39.550 38.487 0.165 0.000 1.248 238 N HN 0.219 nan 8.380 nan 0.000 0.545 239 S N -1.397 114.336 115.700 0.055 0.000 2.543 239 S HA 0.308 4.778 4.470 0.001 0.000 0.273 239 S C -0.316 174.304 174.600 0.034 0.000 1.152 239 S CA -0.567 57.656 58.200 0.039 0.000 0.910 239 S CB 1.037 64.256 63.200 0.031 0.000 1.105 239 S HN 0.333 nan 8.310 nan 0.000 0.465 240 S N 1.982 117.699 115.700 0.028 0.000 2.527 240 S HA 0.217 4.687 4.470 0.001 0.000 0.222 240 S C 0.569 175.180 174.600 0.018 0.000 0.985 240 S CA 0.129 58.342 58.200 0.022 0.000 0.921 240 S CB 0.001 63.214 63.200 0.023 0.000 0.772 240 S HN 0.663 nan 8.310 nan 0.000 0.529 241 S N 1.024 116.736 115.700 0.020 0.000 2.766 241 S HA 0.418 4.888 4.470 0.001 0.000 0.307 241 S C -0.202 174.407 174.600 0.015 0.000 1.121 241 S CA -0.790 57.419 58.200 0.015 0.000 0.980 241 S CB 0.879 64.088 63.200 0.016 0.000 1.159 241 S HN 0.037 nan 8.310 nan 0.000 0.546 242 E N 1.106 121.312 120.200 0.010 0.000 2.354 242 E HA 0.314 4.664 4.350 0.001 0.000 0.260 242 E C -0.150 176.455 176.600 0.009 0.000 1.405 242 E CA -0.096 56.309 56.400 0.009 0.000 1.728 242 E CB -0.112 29.591 29.700 0.005 0.000 1.471 242 E HN 0.266 nan 8.360 nan 0.000 0.441 243 V N 0.000 119.921 119.914 0.011 0.000 2.409 243 V HA 0.000 4.120 4.120 0.001 0.000 0.244 243 V CA 0.000 62.307 62.300 0.011 0.000 1.235 243 V CB 0.000 31.832 31.823 0.015 0.000 1.184 243 V HN 0.000 nan 8.190 nan 0.000 0.556