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 2xib_1_A DATA FIRST_RESID 35 DATA SEQUENCE EIPLKYGATN EGKRQDPAMQ KFRDNRLGAF IHWGLYAIPG GEWNGKVYGG DATA SEQUENCE AAEWLKSWAK VPADEWLKLM DQWNPTKFDA KKWAKMAKEM GTKYVKITTK DATA SEQUENCE HHEGFCLWPS KYTKYTVANT PYKRDILGEL VKAYNDEGID VHFYFSVMDW DATA SEQUENCE SNPDYRYDIK SKEDSIAFSR FLEFTDNQLK ELATRYPTVK DFWFDGTWDA DATA SEQUENCE SVKKNGWWTA HAEQMLKELV PGVAINSRLR ADDKGKRHFD SNGRLMGDYE DATA SEQUENCE SGYERRLPDP VKDLKVTQWD WEACMTIPEN QWGYHKDWSL SYVKTPIEVI DATA SEQUENCE DRIVHAVSMG GNMVVNFGPQ ADGDFRPEEK AMATAIGKWM NRYGKAVYAC DATA SEQUENCE DYAGFEKQDW GYYTRGKNDE VYMVVFNQPY SERLIVKTPK GITVEKATLL DATA SEQUENCE TTGEDITVVE TTRNEYNVSV PKKNPGEPYV IQLKVRA 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 35 E HA 0.000 nan 4.350 nan 0.000 0.291 35 E C 0.000 176.605 176.600 0.008 0.000 1.382 35 E CA 0.000 56.407 56.400 0.012 0.000 0.976 35 E CB 0.000 29.709 29.700 0.014 0.000 0.812 36 I N 2.117 122.693 120.570 0.009 0.000 2.474 36 I HA 0.267 4.436 4.170 -0.000 0.000 0.287 36 I C -1.845 174.271 176.117 -0.001 0.000 1.048 36 I CA -1.974 59.330 61.300 0.006 0.000 1.383 36 I CB 0.589 38.596 38.000 0.011 0.000 1.412 36 I HN 0.400 nan 8.210 nan 0.000 0.531 37 P HA 0.315 nan 4.420 nan 0.000 0.282 37 P C -1.090 176.191 177.300 -0.031 0.000 1.262 37 P CA -0.068 63.019 63.100 -0.022 0.000 0.773 37 P CB 0.846 32.531 31.700 -0.025 0.000 0.879 38 L N 3.778 124.973 121.223 -0.046 0.000 2.385 38 L HA 0.358 4.698 4.340 -0.000 0.000 0.273 38 L C 1.520 178.303 176.870 -0.145 0.000 0.990 38 L CA -0.727 54.076 54.840 -0.062 0.000 0.821 38 L CB 2.445 44.491 42.059 -0.021 0.000 1.279 38 L HN 0.243 nan 8.230 nan 0.000 0.412 39 K N 1.875 122.105 120.400 -0.284 0.000 2.116 39 K HA -0.021 4.298 4.320 -0.000 0.000 0.203 39 K C -0.001 176.239 176.600 -0.600 0.000 1.052 39 K CA 1.403 57.338 56.287 -0.586 0.000 0.952 39 K CB 0.160 32.034 32.500 -1.044 0.000 0.729 39 K HN 0.422 nan 8.250 nan 0.000 0.446 40 Y N 0.181 120.493 120.300 0.021 0.000 2.736 40 Y HA 0.317 4.866 4.550 -0.000 0.000 0.293 40 Y C 0.764 176.650 175.900 -0.025 0.000 1.062 40 Y CA -0.867 57.237 58.100 0.007 0.000 1.247 40 Y CB 0.536 39.019 38.460 0.039 0.000 1.200 40 Y HN -0.043 nan 8.280 nan 0.000 0.552 41 G N 0.155 108.984 108.800 0.048 0.000 2.606 41 G HA2 0.565 4.525 3.960 -0.000 0.000 0.262 41 G HA3 0.565 4.525 3.960 -0.000 0.000 0.262 41 G C -0.298 174.593 174.900 -0.014 0.000 1.394 41 G CA -0.609 44.500 45.100 0.015 0.000 1.044 41 G HN 0.353 nan 8.290 nan 0.000 0.553 42 A N -0.647 122.158 122.820 -0.025 0.000 2.591 42 A HA 0.339 4.659 4.320 -0.000 0.000 0.244 42 A C 1.526 179.086 177.584 -0.039 0.000 1.031 42 A CA 1.057 53.068 52.037 -0.044 0.000 0.767 42 A CB -0.338 18.647 19.000 -0.026 0.000 0.942 42 A HN 0.744 nan 8.150 nan 0.000 0.514 43 T N 2.746 117.265 114.554 -0.058 0.000 2.671 43 T HA -0.036 4.314 4.350 -0.000 0.000 0.250 43 T C 0.903 175.583 174.700 -0.033 0.000 1.068 43 T CA 1.272 63.342 62.100 -0.051 0.000 1.177 43 T CB -0.613 68.209 68.868 -0.077 0.000 0.876 43 T HN 0.933 nan 8.240 nan 0.000 0.405 44 N N 0.950 119.631 118.700 -0.031 0.000 2.447 44 N HA 0.444 5.184 4.740 -0.000 0.000 0.271 44 N C 0.616 176.132 175.510 0.010 0.000 1.226 44 N CA -0.658 52.388 53.050 -0.007 0.000 0.980 44 N CB 0.851 39.337 38.487 -0.001 0.000 1.206 44 N HN 0.140 nan 8.380 nan 0.000 0.558 45 E N -1.113 119.106 120.200 0.032 0.000 2.152 45 E HA 0.281 4.631 4.350 -0.000 0.000 0.195 45 E C 0.658 177.312 176.600 0.090 0.000 0.934 45 E CA 0.525 56.958 56.400 0.055 0.000 0.869 45 E CB -0.283 29.448 29.700 0.052 0.000 0.842 45 E HN 0.686 nan 8.360 nan 0.000 0.472 46 G N -0.144 108.710 108.800 0.091 0.000 2.857 46 G HA2 0.361 4.321 3.960 -0.000 0.000 0.217 46 G HA3 0.361 4.321 3.960 -0.000 0.000 0.217 46 G C -0.902 174.076 174.900 0.130 0.000 1.357 46 G CA -0.727 44.448 45.100 0.125 0.000 1.033 46 G HN 0.032 nan 8.290 nan 0.000 0.571 47 K N 0.718 121.204 120.400 0.144 0.000 2.368 47 K HA 0.185 4.505 4.320 -0.000 0.000 0.282 47 K C 0.283 176.937 176.600 0.090 0.000 1.035 47 K CA 0.064 56.434 56.287 0.138 0.000 0.973 47 K CB 0.944 33.535 32.500 0.152 0.000 0.957 47 K HN 0.255 nan 8.250 nan 0.000 0.474 48 R N 2.059 122.600 120.500 0.068 0.000 2.570 48 R HA -0.052 4.288 4.340 -0.000 0.000 0.277 48 R C 0.539 176.867 176.300 0.046 0.000 1.039 48 R CA 0.382 56.506 56.100 0.040 0.000 1.065 48 R CB 0.456 30.762 30.300 0.011 0.000 0.964 48 R HN 0.524 nan 8.270 nan 0.000 0.428 49 Q N 1.658 121.483 119.800 0.040 0.000 2.110 49 Q HA 0.050 4.390 4.340 -0.000 0.000 0.232 49 Q C -0.869 175.151 176.000 0.034 0.000 0.810 49 Q CA -0.035 55.794 55.803 0.044 0.000 1.083 49 Q CB 0.720 29.488 28.738 0.050 0.000 1.193 49 Q HN 0.722 nan 8.270 nan 0.000 0.471 50 D N -0.905 119.509 120.400 0.024 0.000 2.357 50 D HA 0.076 4.716 4.640 -0.000 0.000 0.242 50 D C -1.719 174.594 176.300 0.021 0.000 1.153 50 D CA -1.336 52.675 54.000 0.018 0.000 0.918 50 D CB 0.855 41.660 40.800 0.009 0.000 1.181 50 D HN -0.219 nan 8.370 nan 0.000 0.435 51 P HA -0.187 nan 4.420 nan 0.000 0.216 51 P C 1.229 178.545 177.300 0.026 0.000 1.150 51 P CA 1.818 64.932 63.100 0.024 0.000 0.837 51 P CB -0.080 31.632 31.700 0.019 0.000 0.786 52 A N -1.068 121.763 122.820 0.019 0.000 1.902 52 A HA -0.203 4.116 4.320 -0.000 0.000 0.217 52 A C 2.230 179.836 177.584 0.036 0.000 1.181 52 A CA 2.078 54.128 52.037 0.021 0.000 0.623 52 A CB -1.362 17.641 19.000 0.004 0.000 0.818 52 A HN 0.115 nan 8.150 nan 0.000 0.443 53 M N -0.325 119.285 119.600 0.017 0.000 2.254 53 M HA -0.071 4.409 4.480 -0.000 0.000 0.265 53 M C 2.094 178.442 176.300 0.079 0.000 1.066 53 M CA 1.356 56.665 55.300 0.015 0.000 1.123 53 M CB -0.417 32.168 32.600 -0.024 0.000 1.388 53 M HN 0.512 nan 8.290 nan 0.000 0.425 54 Q N -0.632 119.207 119.800 0.065 0.000 2.084 54 Q HA -0.240 4.100 4.340 -0.000 0.000 0.202 54 Q C 2.032 178.076 176.000 0.074 0.000 0.978 54 Q CA 1.519 57.365 55.803 0.071 0.000 0.844 54 Q CB -0.290 28.481 28.738 0.054 0.000 0.898 54 Q HN 0.304 nan 8.270 nan 0.000 0.426 55 K N 1.000 121.439 120.400 0.065 0.000 2.025 55 K HA -0.146 4.174 4.320 -0.000 0.000 0.207 55 K C 1.626 178.247 176.600 0.036 0.000 1.049 55 K CA 1.111 57.424 56.287 0.043 0.000 0.933 55 K CB -0.644 31.875 32.500 0.032 0.000 0.714 55 K HN 0.145 nan 8.250 nan 0.000 0.438 56 F N 1.293 121.175 119.950 -0.112 0.000 2.087 56 F HA -0.299 4.228 4.527 -0.000 0.000 0.299 56 F C 2.398 178.079 175.800 -0.198 0.000 1.100 56 F CA 2.235 60.109 58.000 -0.209 0.000 1.226 56 F CB -0.186 38.680 39.000 -0.223 0.000 0.983 56 F HN 0.050 nan 8.300 nan 0.000 0.479 57 R N 0.307 120.927 120.500 0.200 0.000 2.061 57 R HA -0.162 4.178 4.340 -0.000 0.000 0.230 57 R C 1.986 178.302 176.300 0.027 0.000 1.140 57 R CA 2.040 58.217 56.100 0.128 0.000 0.940 57 R CB -0.594 29.795 30.300 0.149 0.000 0.839 57 R HN 0.233 nan 8.270 nan 0.000 0.429 58 D N 0.504 120.932 120.400 0.046 0.000 2.149 58 D HA -0.162 4.478 4.640 -0.000 0.000 0.198 58 D C 1.560 177.904 176.300 0.073 0.000 0.990 58 D CA 0.962 54.999 54.000 0.062 0.000 0.839 58 D CB -0.483 40.352 40.800 0.059 0.000 0.948 58 D HN 0.248 nan 8.370 nan 0.000 0.460 59 N N 0.514 119.218 118.700 0.006 0.000 2.060 59 N HA -0.188 4.552 4.740 -0.000 0.000 0.195 59 N C 1.178 176.798 175.510 0.183 0.000 1.028 59 N CA 1.046 54.127 53.050 0.052 0.000 0.861 59 N CB 0.036 38.478 38.487 -0.074 0.000 1.029 59 N HN 0.074 nan 8.380 nan 0.000 0.428 60 R N -1.716 118.835 120.500 0.085 0.000 2.351 60 R HA -0.229 4.111 4.340 -0.000 0.000 0.152 60 R C 0.211 176.581 176.300 0.116 0.000 0.888 60 R CA 1.276 57.423 56.100 0.077 0.000 1.886 60 R CB -1.777 28.558 30.300 0.059 0.000 0.907 60 R HN 0.392 nan 8.270 nan 0.000 0.665 61 L N 1.108 122.420 121.223 0.148 0.000 2.305 61 L HA 0.705 5.045 4.340 -0.000 0.000 0.284 61 L C 0.254 176.990 176.870 -0.224 0.000 1.013 61 L CA 0.338 55.180 54.840 0.003 0.000 0.819 61 L CB 1.624 43.710 42.059 0.044 0.000 1.227 61 L HN 0.357 nan 8.230 nan 0.000 0.417 62 G N 3.208 111.684 108.800 -0.540 0.000 2.569 62 G HA2 0.825 4.785 3.960 -0.000 0.000 0.300 62 G HA3 0.825 4.785 3.960 -0.000 0.000 0.300 62 G C -1.726 172.876 174.900 -0.498 0.000 1.269 62 G CA -0.372 44.067 45.100 -1.103 0.000 0.959 62 G HN 0.923 nan 8.290 nan 0.000 0.478 63 A N -0.242 122.314 122.820 -0.439 0.000 2.355 63 A HA 0.810 5.130 4.320 -0.000 0.000 0.324 63 A C -1.547 176.013 177.584 -0.040 0.000 1.117 63 A CA -0.653 51.349 52.037 -0.058 0.000 0.785 63 A CB 1.202 20.199 19.000 -0.005 0.000 1.254 63 A HN 0.607 nan 8.150 nan 0.000 0.453 64 F N 1.865 121.912 119.950 0.162 0.000 2.469 64 F HA 0.551 5.078 4.527 -0.000 0.000 0.332 64 F C -0.312 175.709 175.800 0.369 0.000 1.103 64 F CA -0.748 57.381 58.000 0.215 0.000 0.979 64 F CB 1.434 40.621 39.000 0.312 0.000 1.137 64 F HN 0.294 nan 8.300 nan 0.000 0.463 65 I N 4.918 125.868 120.570 0.633 0.000 2.354 65 I HA 0.170 4.339 4.170 -0.000 0.000 0.286 65 I C -0.804 175.643 176.117 0.551 0.000 1.007 65 I CA -0.618 61.035 61.300 0.588 0.000 1.167 65 I CB 1.055 39.373 38.000 0.529 0.000 1.320 65 I HN 0.528 nan 8.210 nan 0.000 0.458 66 H N 5.743 125.102 119.070 0.481 0.000 2.690 66 H HA 0.301 4.857 4.556 -0.000 0.000 0.289 66 H C -1.115 174.614 175.328 0.668 0.000 1.089 66 H CA 0.085 56.388 56.048 0.425 0.000 1.299 66 H CB 0.697 30.619 29.762 0.266 0.000 1.405 66 H HN 0.486 nan 8.280 nan 0.000 0.463 67 W N 3.531 125.106 121.300 0.459 0.000 2.830 67 W HA 0.583 5.242 4.660 -0.000 0.000 0.335 67 W C -0.486 176.093 176.519 0.100 0.000 1.043 67 W CA -0.738 56.825 57.345 0.364 0.000 1.239 67 W CB 1.621 31.341 29.460 0.433 0.000 1.378 67 W HN 0.703 nan 8.180 nan 0.000 0.456 68 G N 2.799 111.339 108.800 -0.433 0.000 2.561 68 G HA2 0.209 4.169 3.960 -0.000 0.000 0.310 68 G HA3 0.209 4.169 3.960 -0.000 0.000 0.310 68 G C -0.050 174.297 174.900 -0.921 0.000 1.292 68 G CA -0.683 43.941 45.100 -0.793 0.000 0.811 68 G HN 0.396 nan 8.290 nan 0.000 0.482 69 L N -0.037 120.710 121.223 -0.793 0.000 2.079 69 L HA -0.125 4.215 4.340 -0.000 0.000 0.210 69 L C 2.861 179.578 176.870 -0.256 0.000 1.081 69 L CA 1.954 56.441 54.840 -0.588 0.000 0.752 69 L CB -0.827 40.824 42.059 -0.680 0.000 0.896 69 L HN 0.731 nan 8.230 nan 0.000 0.433 70 Y N -0.349 120.135 120.300 0.306 0.000 2.283 70 Y HA -0.234 4.316 4.550 -0.000 0.000 0.285 70 Y C 2.509 178.639 175.900 0.383 0.000 1.176 70 Y CA 0.705 59.101 58.100 0.494 0.000 1.229 70 Y CB -1.434 37.329 38.460 0.506 0.000 0.975 70 Y HN 0.070 nan 8.280 nan 0.000 0.537 71 A N 0.964 123.979 122.820 0.325 0.000 2.019 71 A HA -0.081 4.239 4.320 -0.000 0.000 0.219 71 A C 2.222 179.967 177.584 0.267 0.000 1.164 71 A CA 1.694 53.992 52.037 0.436 0.000 0.644 71 A CB -1.041 18.224 19.000 0.441 0.000 0.805 71 A HN 0.603 nan 8.150 nan 0.000 0.449 72 I N 0.348 121.005 120.570 0.146 0.000 2.110 72 I HA -0.126 4.044 4.170 -0.000 0.000 0.236 72 I C -0.085 176.108 176.117 0.127 0.000 1.068 72 I CA 1.369 62.704 61.300 0.058 0.000 1.333 72 I CB -1.017 36.962 38.000 -0.036 0.000 1.054 72 I HN 0.257 nan 8.210 nan 0.000 0.402 73 P HA -0.048 nan 4.420 nan 0.000 0.219 73 P C 1.007 178.493 177.300 0.309 0.000 1.150 73 P CA 1.531 64.797 63.100 0.277 0.000 0.814 73 P CB -0.074 31.917 31.700 0.485 0.000 0.787 74 G N -0.320 108.708 108.800 0.379 0.000 2.273 74 G HA2 -0.079 3.880 3.960 -0.000 0.000 0.280 74 G HA3 -0.079 3.880 3.960 -0.000 0.000 0.280 74 G C 0.889 175.834 174.900 0.074 0.000 1.047 74 G CA 0.446 45.776 45.100 0.383 0.000 0.869 74 G HN 0.691 nan 8.290 nan 0.000 0.502 75 G N -1.226 107.682 108.800 0.181 0.000 2.217 75 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.246 75 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.246 75 G C 0.199 175.283 174.900 0.307 0.000 0.990 75 G CA 1.140 46.293 45.100 0.088 0.000 0.627 75 G HN 1.503 nan 8.290 nan 0.000 0.522 76 E N -0.185 120.204 120.200 0.314 0.000 2.216 76 E HA 0.535 4.885 4.350 -0.000 0.000 0.279 76 E C -0.834 176.098 176.600 0.554 0.000 0.997 76 E CA -1.208 55.425 56.400 0.388 0.000 0.817 76 E CB 0.719 30.554 29.700 0.225 0.000 1.096 76 E HN 0.288 nan 8.360 nan 0.000 0.393 77 W N 5.488 127.006 121.300 0.363 0.000 3.042 77 W HA 0.207 4.867 4.660 -0.000 0.000 0.337 77 W C -0.786 175.896 176.519 0.272 0.000 1.086 77 W CA -0.667 56.863 57.345 0.309 0.000 1.236 77 W CB 1.249 30.892 29.460 0.306 0.000 1.381 77 W HN 0.647 nan 8.180 nan 0.000 0.472 78 N N 3.285 121.861 118.700 -0.207 0.000 2.705 78 N HA -0.211 4.528 4.740 -0.000 0.000 0.255 78 N C 0.840 176.377 175.510 0.045 0.000 1.008 78 N CA 2.306 55.296 53.050 -0.099 0.000 0.742 78 N CB -1.173 37.318 38.487 0.006 0.000 0.906 78 N HN 0.988 nan 8.380 nan 0.000 0.541 79 G N -1.085 107.737 108.800 0.037 0.000 2.363 79 G HA2 -0.378 3.582 3.960 -0.000 0.000 0.238 79 G HA3 -0.378 3.582 3.960 -0.000 0.000 0.238 79 G C 0.121 175.069 174.900 0.080 0.000 1.062 79 G CA 0.738 45.868 45.100 0.051 0.000 0.629 79 G HN 0.662 nan 8.290 nan 0.000 0.514 80 K N 1.073 121.549 120.400 0.126 0.000 2.201 80 K HA 0.578 4.897 4.320 -0.000 0.000 0.278 80 K C 0.146 176.801 176.600 0.091 0.000 1.027 80 K CA -0.562 55.746 56.287 0.034 0.000 0.909 80 K CB 1.274 33.709 32.500 -0.108 0.000 1.062 80 K HN 0.088 nan 8.250 nan 0.000 0.465 81 V N 5.660 125.598 119.914 0.041 0.000 2.432 81 V HA 0.162 4.281 4.120 -0.000 0.000 0.271 81 V C -0.617 175.514 176.094 0.063 0.000 1.046 81 V CA -0.498 61.889 62.300 0.145 0.000 0.945 81 V CB -0.014 31.900 31.823 0.152 0.000 0.992 81 V HN 0.613 nan 8.190 nan 0.000 0.471 82 Y N 2.335 122.774 120.300 0.231 0.000 2.323 82 Y HA 0.498 5.048 4.550 -0.000 0.000 0.331 82 Y C 1.440 177.469 175.900 0.215 0.000 1.092 82 Y CA -0.155 58.054 58.100 0.182 0.000 1.150 82 Y CB 1.636 40.233 38.460 0.229 0.000 1.200 82 Y HN 0.678 nan 8.280 nan 0.000 0.472 83 G N 1.848 110.721 108.800 0.121 0.000 2.623 83 G HA2 0.091 4.051 3.960 -0.000 0.000 0.214 83 G HA3 0.091 4.051 3.960 -0.000 0.000 0.214 83 G C 0.841 175.668 174.900 -0.122 0.000 1.138 83 G CA 0.328 45.419 45.100 -0.014 0.000 0.794 83 G HN 0.878 nan 8.290 nan 0.000 0.535 84 G N -0.007 108.617 108.800 -0.294 0.000 2.684 84 G HA2 0.459 4.419 3.960 -0.000 0.000 0.255 84 G HA3 0.459 4.419 3.960 -0.000 0.000 0.255 84 G C 0.477 175.486 174.900 0.182 0.000 1.219 84 G CA 0.138 44.963 45.100 -0.458 0.000 0.901 84 G HN 0.588 nan 8.290 nan 0.000 0.548 85 A N -0.317 122.776 122.820 0.456 0.000 2.548 85 A HA 0.465 4.785 4.320 -0.000 0.000 0.247 85 A C 1.797 179.800 177.584 0.697 0.000 1.067 85 A CA 0.737 53.094 52.037 0.534 0.000 0.757 85 A CB 0.063 19.387 19.000 0.539 0.000 0.996 85 A HN 1.723 nan 8.150 nan 0.000 0.504 86 A N 2.190 125.332 122.820 0.537 0.000 1.978 86 A HA -0.142 4.177 4.320 -0.000 0.000 0.220 86 A C 1.891 179.685 177.584 0.350 0.000 1.170 86 A CA 1.735 54.075 52.037 0.505 0.000 0.636 86 A CB -0.314 18.972 19.000 0.476 0.000 0.810 86 A HN 0.950 nan 8.150 nan 0.000 0.448 87 E N -1.530 118.737 120.200 0.112 0.000 2.427 87 E HA -0.166 4.184 4.350 -0.000 0.000 0.196 87 E C 0.733 177.305 176.600 -0.047 0.000 1.028 87 E CA 0.512 56.692 56.400 -0.367 0.000 0.864 87 E CB -0.396 28.653 29.700 -1.085 0.000 0.813 87 E HN 0.795 nan 8.360 nan 0.000 0.514 88 W N 0.845 122.119 121.300 -0.043 0.000 3.239 88 W HA 0.268 4.928 4.660 -0.000 0.000 0.368 88 W C 1.429 177.443 176.519 -0.842 0.000 1.154 88 W CA -0.660 56.486 57.345 -0.332 0.000 1.860 88 W CB 0.052 29.211 29.460 -0.502 0.000 1.094 88 W HN 0.060 nan 8.180 nan 0.000 0.643 89 L N 1.689 122.781 121.223 -0.219 0.000 2.197 89 L HA -0.232 4.108 4.340 -0.000 0.000 0.215 89 L C 2.380 178.834 176.870 -0.693 0.000 1.095 89 L CA 1.915 56.615 54.840 -0.233 0.000 0.764 89 L CB -0.503 41.641 42.059 0.141 0.000 0.897 89 L HN 0.013 nan 8.230 nan 0.000 0.436 90 K N -1.534 118.216 120.400 -1.083 0.000 2.148 90 K HA -0.150 4.170 4.320 -0.000 0.000 0.204 90 K C 2.249 178.318 176.600 -0.886 0.000 1.050 90 K CA 1.329 56.894 56.287 -1.202 0.000 0.942 90 K CB -0.066 31.516 32.500 -1.531 0.000 0.724 90 K HN 0.440 nan 8.250 nan 0.000 0.446 91 S N -0.073 115.091 115.700 -0.894 0.000 2.348 91 S HA -0.092 4.378 4.470 -0.000 0.000 0.219 91 S C 1.658 176.008 174.600 -0.418 0.000 1.033 91 S CA 0.885 58.662 58.200 -0.705 0.000 0.974 91 S CB -0.353 62.465 63.200 -0.637 0.000 0.868 91 S HN 0.520 nan 8.310 nan 0.000 0.459 92 W N 1.558 122.730 121.300 -0.214 0.000 2.333 92 W HA -0.070 4.590 4.660 -0.000 0.000 0.316 92 W C 2.682 178.978 176.519 -0.371 0.000 1.215 92 W CA 0.472 57.675 57.345 -0.237 0.000 1.278 92 W CB -0.587 28.704 29.460 -0.282 0.000 1.154 92 W HN 0.349 nan 8.180 nan 0.000 0.486 93 A N 0.046 122.604 122.820 -0.436 0.000 2.235 93 A HA 0.001 4.321 4.320 -0.000 0.000 0.208 93 A C 0.941 178.410 177.584 -0.192 0.000 1.172 93 A CA 0.611 52.415 52.037 -0.389 0.000 0.786 93 A CB -0.435 18.199 19.000 -0.609 0.000 0.804 93 A HN 0.180 nan 8.150 nan 0.000 0.479 94 K N -0.933 119.330 120.400 -0.228 0.000 3.150 94 K HA -0.126 4.194 4.320 -0.000 0.000 0.267 94 K C -0.435 176.058 176.600 -0.178 0.000 1.028 94 K CA 0.714 56.896 56.287 -0.175 0.000 0.753 94 K CB -2.766 29.705 32.500 -0.048 0.000 1.288 94 K HN 0.291 nan 8.250 nan 0.000 0.473 95 V N 1.790 121.512 119.914 -0.320 0.000 2.461 95 V HA 0.177 4.296 4.120 -0.000 0.000 0.275 95 V C -1.524 174.483 176.094 -0.144 0.000 1.047 95 V CA -1.424 60.742 62.300 -0.224 0.000 0.955 95 V CB 1.058 32.630 31.823 -0.419 0.000 0.988 95 V HN 0.125 nan 8.190 nan 0.000 0.471 96 P HA 0.176 nan 4.420 nan 0.000 0.272 96 P C 0.649 177.964 177.300 0.024 0.000 1.223 96 P CA -0.119 62.971 63.100 -0.017 0.000 0.784 96 P CB 0.825 32.543 31.700 0.031 0.000 0.923 97 A N 2.829 125.649 122.820 0.001 0.000 1.884 97 A HA -0.292 4.028 4.320 -0.000 0.000 0.219 97 A C 1.596 179.217 177.584 0.061 0.000 1.197 97 A CA 2.565 54.622 52.037 0.033 0.000 0.637 97 A CB -1.781 17.226 19.000 0.013 0.000 0.827 97 A HN 0.585 nan 8.150 nan 0.000 0.450 98 D N -0.702 119.735 120.400 0.061 0.000 2.177 98 D HA -0.237 4.403 4.640 -0.000 0.000 0.189 98 D C 1.919 178.279 176.300 0.100 0.000 1.002 98 D CA 1.824 55.872 54.000 0.080 0.000 0.845 98 D CB -0.339 40.510 40.800 0.083 0.000 0.960 98 D HN 0.717 nan 8.370 nan 0.000 0.447 99 E N -0.652 119.629 120.200 0.135 0.000 2.106 99 E HA -0.155 4.195 4.350 -0.000 0.000 0.192 99 E C 1.868 178.607 176.600 0.231 0.000 0.984 99 E CA 0.531 57.045 56.400 0.190 0.000 0.806 99 E CB -0.122 29.727 29.700 0.247 0.000 0.750 99 E HN 0.492 nan 8.360 nan 0.000 0.458 100 W N 1.177 122.485 121.300 0.013 0.000 2.355 100 W HA -0.188 4.471 4.660 -0.000 0.000 0.309 100 W C 1.624 178.129 176.519 -0.023 0.000 1.206 100 W CA 0.950 58.272 57.345 -0.038 0.000 1.284 100 W CB -0.244 29.131 29.460 -0.141 0.000 1.145 100 W HN 0.080 nan 8.180 nan 0.000 0.502 101 L N 1.128 122.349 121.223 -0.005 0.000 2.275 101 L HA -0.204 4.135 4.340 -0.000 0.000 0.215 101 L C 2.410 179.209 176.870 -0.119 0.000 1.119 101 L CA 1.198 55.951 54.840 -0.145 0.000 0.790 101 L CB -0.719 41.184 42.059 -0.261 0.000 0.919 101 L HN -0.107 nan 8.230 nan 0.000 0.443 102 K N 0.335 120.706 120.400 -0.048 0.000 2.286 102 K HA -0.185 4.135 4.320 -0.000 0.000 0.203 102 K C 1.952 178.493 176.600 -0.099 0.000 1.045 102 K CA 1.087 57.358 56.287 -0.027 0.000 0.935 102 K CB -0.327 32.185 32.500 0.020 0.000 0.737 102 K HN 0.335 nan 8.250 nan 0.000 0.460 103 L N 0.517 121.609 121.223 -0.218 0.000 2.187 103 L HA -0.190 4.149 4.340 -0.000 0.000 0.213 103 L C 2.354 179.068 176.870 -0.259 0.000 1.100 103 L CA 0.921 55.593 54.840 -0.279 0.000 0.765 103 L CB -0.468 41.285 42.059 -0.510 0.000 0.904 103 L HN 0.267 nan 8.230 nan 0.000 0.437 104 M N -0.329 119.096 119.600 -0.291 0.000 2.143 104 M HA -0.294 4.186 4.480 -0.000 0.000 0.258 104 M C 1.607 177.874 176.300 -0.054 0.000 1.071 104 M CA 1.738 56.901 55.300 -0.228 0.000 1.088 104 M CB -0.563 31.980 32.600 -0.096 0.000 1.360 104 M HN 0.227 nan 8.290 nan 0.000 0.404 105 D N 0.004 120.379 120.400 -0.042 0.000 2.265 105 D HA -0.160 4.480 4.640 -0.000 0.000 0.208 105 D C 1.601 177.894 176.300 -0.011 0.000 0.977 105 D CA 1.180 55.174 54.000 -0.010 0.000 0.871 105 D CB -0.226 40.566 40.800 -0.013 0.000 0.925 105 D HN 0.551 nan 8.370 nan 0.000 0.485 106 Q N -1.174 118.605 119.800 -0.035 0.000 2.319 106 Q HA 0.023 4.363 4.340 -0.000 0.000 0.202 106 Q C 0.342 176.322 176.000 -0.033 0.000 0.896 106 Q CA -0.367 55.410 55.803 -0.042 0.000 0.942 106 Q CB 0.495 29.191 28.738 -0.071 0.000 1.083 106 Q HN 0.335 nan 8.270 nan 0.000 0.510 107 W N 2.308 123.482 121.300 -0.209 0.000 2.585 107 W HA 0.174 4.834 4.660 -0.001 0.000 0.337 107 W C -0.615 175.824 176.519 -0.133 0.000 1.226 107 W CA 0.348 57.541 57.345 -0.253 0.000 1.463 107 W CB 0.123 29.363 29.460 -0.366 0.000 1.458 107 W HN 0.039 nan 8.180 nan 0.000 0.458 108 N N 7.315 125.739 118.700 -0.460 0.000 2.732 108 N HA 0.173 4.913 4.740 -0.000 0.000 0.235 108 N C -2.792 172.497 175.510 -0.368 0.000 1.466 108 N CA -1.111 51.799 53.050 -0.234 0.000 0.751 108 N CB 0.898 39.362 38.487 -0.038 0.000 1.317 108 N HN 0.014 nan 8.380 nan 0.000 0.525 109 P HA 0.069 nan 4.420 nan 0.000 0.256 109 P C 0.957 178.181 177.300 -0.126 0.000 1.688 109 P CA -0.025 62.772 63.100 -0.504 0.000 1.162 109 P CB 0.626 31.931 31.700 -0.659 0.000 1.870 110 T N 2.042 116.581 114.554 -0.025 0.000 2.759 110 T HA -0.152 4.198 4.350 -0.000 0.000 0.269 110 T C 1.252 176.012 174.700 0.100 0.000 1.042 110 T CA 1.426 63.572 62.100 0.077 0.000 1.140 110 T CB -0.316 68.570 68.868 0.029 0.000 0.864 110 T HN 0.269 nan 8.240 nan 0.000 0.455 111 K N -0.027 120.418 120.400 0.076 0.000 2.417 111 K HA 0.181 4.501 4.320 -0.000 0.000 0.196 111 K C 0.080 176.754 176.600 0.124 0.000 1.023 111 K CA -0.480 55.855 56.287 0.080 0.000 1.122 111 K CB -0.005 32.525 32.500 0.049 0.000 0.850 111 K HN 0.404 nan 8.250 nan 0.000 0.521 112 F N 2.742 122.683 119.950 -0.015 0.000 2.543 112 F HA 0.023 4.550 4.527 -0.000 0.000 0.375 112 F C -0.116 175.618 175.800 -0.111 0.000 1.075 112 F CA -0.228 57.709 58.000 -0.105 0.000 1.225 112 F CB 0.468 39.377 39.000 -0.151 0.000 1.099 112 F HN -0.075 nan 8.300 nan 0.000 0.561 113 D N 5.117 124.978 120.400 -0.898 0.000 2.386 113 D HA 0.326 4.966 4.640 -0.000 0.000 0.247 113 D C 0.481 176.173 176.300 -1.013 0.000 1.336 113 D CA 0.036 53.594 54.000 -0.736 0.000 0.976 113 D CB 1.562 42.208 40.800 -0.257 0.000 1.257 113 D HN 0.661 nan 8.370 nan 0.000 0.570 114 A N 4.353 126.451 122.820 -1.203 0.000 1.948 114 A HA -0.224 4.096 4.320 -0.000 0.000 0.220 114 A C 1.876 179.199 177.584 -0.434 0.000 1.177 114 A CA 1.472 52.979 52.037 -0.883 0.000 0.636 114 A CB -0.203 18.494 19.000 -0.506 0.000 0.815 114 A HN 0.595 nan 8.150 nan 0.000 0.449 115 K N -0.404 119.823 120.400 -0.289 0.000 2.097 115 K HA -0.097 4.223 4.320 -0.000 0.000 0.205 115 K C 2.078 178.633 176.600 -0.076 0.000 1.050 115 K CA 1.367 57.565 56.287 -0.149 0.000 0.938 115 K CB -0.131 32.307 32.500 -0.103 0.000 0.718 115 K HN 0.424 nan 8.250 nan 0.000 0.442 116 K N -0.086 120.284 120.400 -0.051 0.000 2.025 116 K HA -0.149 4.171 4.320 -0.000 0.000 0.207 116 K C 1.952 178.648 176.600 0.160 0.000 1.049 116 K CA 1.361 57.680 56.287 0.054 0.000 0.933 116 K CB -0.156 32.398 32.500 0.090 0.000 0.714 116 K HN 0.173 nan 8.250 nan 0.000 0.438 117 W N 1.043 122.268 121.300 -0.125 0.000 2.318 117 W HA -0.195 4.465 4.660 -0.000 0.000 0.313 117 W C 2.509 179.003 176.519 -0.042 0.000 1.221 117 W CA 1.401 58.727 57.345 -0.031 0.000 1.266 117 W CB -1.063 28.357 29.460 -0.068 0.000 1.150 117 W HN 0.171 nan 8.180 nan 0.000 0.496 118 A N 0.031 122.890 122.820 0.064 0.000 1.877 118 A HA -0.194 4.126 4.320 -0.000 0.000 0.216 118 A C 2.136 179.779 177.584 0.099 0.000 1.186 118 A CA 1.818 53.908 52.037 0.089 0.000 0.620 118 A CB -0.640 18.324 19.000 -0.060 0.000 0.822 118 A HN 0.071 nan 8.150 nan 0.000 0.443 119 K N -0.698 119.722 120.400 0.034 0.000 2.063 119 K HA -0.169 4.151 4.320 -0.000 0.000 0.208 119 K C 2.072 178.658 176.600 -0.023 0.000 1.048 119 K CA 1.740 58.031 56.287 0.006 0.000 0.928 119 K CB -0.585 31.912 32.500 -0.006 0.000 0.713 119 K HN 0.703 nan 8.250 nan 0.000 0.442 120 M N 0.426 119.991 119.600 -0.058 0.000 2.117 120 M HA -0.166 4.314 4.480 -0.000 0.000 0.262 120 M C 2.078 178.262 176.300 -0.193 0.000 1.065 120 M CA 1.788 56.986 55.300 -0.170 0.000 1.114 120 M CB -0.127 32.274 32.600 -0.333 0.000 1.361 120 M HN 0.102 nan 8.290 nan 0.000 0.408 121 A N 0.668 123.415 122.820 -0.122 0.000 1.883 121 A HA -0.225 4.095 4.320 -0.000 0.000 0.217 121 A C 2.235 179.784 177.584 -0.059 0.000 1.186 121 A CA 2.052 54.025 52.037 -0.107 0.000 0.624 121 A CB -0.849 18.155 19.000 0.007 0.000 0.822 121 A HN 0.577 nan 8.150 nan 0.000 0.444 122 K N -0.378 120.014 120.400 -0.013 0.000 2.148 122 K HA -0.132 4.188 4.320 -0.000 0.000 0.204 122 K C 1.719 178.309 176.600 -0.016 0.000 1.050 122 K CA 1.526 57.807 56.287 -0.010 0.000 0.942 122 K CB -0.133 32.370 32.500 0.004 0.000 0.724 122 K HN 0.651 nan 8.250 nan 0.000 0.446 123 E N -0.009 120.173 120.200 -0.030 0.000 2.358 123 E HA -0.107 4.243 4.350 -0.000 0.000 0.195 123 E C 1.721 178.315 176.600 -0.009 0.000 1.010 123 E CA 0.477 56.863 56.400 -0.022 0.000 0.856 123 E CB 0.087 29.765 29.700 -0.036 0.000 0.795 123 E HN 0.271 nan 8.360 nan 0.000 0.504 124 M N -0.929 118.657 119.600 -0.023 0.000 2.447 124 M HA 0.057 4.536 4.480 -0.000 0.000 0.264 124 M C 0.979 177.319 176.300 0.067 0.000 1.095 124 M CA 1.317 56.624 55.300 0.011 0.000 1.125 124 M CB 0.656 33.239 32.600 -0.028 0.000 1.389 124 M HN 0.206 nan 8.290 nan 0.000 0.459 125 G N 1.122 109.960 108.800 0.064 0.000 2.134 125 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.209 125 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.209 125 G C 0.192 175.181 174.900 0.148 0.000 0.993 125 G CA 0.410 45.597 45.100 0.146 0.000 0.669 125 G HN 0.637 nan 8.290 nan 0.000 0.519 126 T N -1.512 113.060 114.554 0.031 0.000 2.884 126 T HA 0.613 4.963 4.350 -0.000 0.000 0.298 126 T C 1.116 175.783 174.700 -0.055 0.000 0.998 126 T CA 0.086 62.166 62.100 -0.034 0.000 1.124 126 T CB 1.457 70.240 68.868 -0.141 0.000 0.931 126 T HN 0.022 nan 8.240 nan 0.000 0.531 127 K N 2.076 122.457 120.400 -0.031 0.000 2.353 127 K HA 0.172 4.492 4.320 -0.000 0.000 0.195 127 K C -0.366 176.254 176.600 0.035 0.000 1.031 127 K CA 0.172 56.459 56.287 0.000 0.000 1.079 127 K CB 0.142 32.675 32.500 0.054 0.000 0.857 127 K HN 0.901 nan 8.250 nan 0.000 0.535 128 Y N -3.423 116.717 120.300 -0.267 0.000 2.604 128 Y HA 0.524 5.074 4.550 -0.000 0.000 0.331 128 Y C -1.271 174.342 175.900 -0.478 0.000 1.158 128 Y CA -1.440 56.411 58.100 -0.416 0.000 1.056 128 Y CB 1.006 39.109 38.460 -0.595 0.000 1.330 128 Y HN -0.331 nan 8.280 nan 0.000 0.457 129 V N 3.000 122.617 119.914 -0.495 0.000 2.656 129 V HA 0.478 4.598 4.120 -0.000 0.000 0.307 129 V C -0.859 175.022 176.094 -0.356 0.000 1.051 129 V CA -1.219 60.757 62.300 -0.540 0.000 0.893 129 V CB 1.982 33.309 31.823 -0.825 0.000 0.999 129 V HN 0.744 nan 8.190 nan 0.000 0.426 130 K N 5.333 125.509 120.400 -0.373 0.000 2.235 130 K HA 0.703 5.023 4.320 -0.000 0.000 0.266 130 K C -1.159 175.378 176.600 -0.105 0.000 0.980 130 K CA -0.388 55.710 56.287 -0.314 0.000 0.849 130 K CB 1.983 33.978 32.500 -0.842 0.000 1.098 130 K HN 0.509 nan 8.250 nan 0.000 0.445 131 I N 2.109 122.771 120.570 0.152 0.000 2.433 131 I HA 0.114 4.283 4.170 -0.000 0.000 0.292 131 I C 0.487 176.776 176.117 0.287 0.000 1.001 131 I CA -0.990 60.476 61.300 0.278 0.000 1.119 131 I CB 2.019 40.215 38.000 0.328 0.000 1.289 131 I HN 0.614 nan 8.210 nan 0.000 0.438 132 T N 0.446 115.125 114.554 0.210 0.000 2.771 132 T HA 0.025 4.375 4.350 -0.000 0.000 0.277 132 T C 1.289 176.105 174.700 0.193 0.000 0.919 132 T CA -0.240 61.932 62.100 0.120 0.000 1.163 132 T CB 0.146 68.950 68.868 -0.106 0.000 0.876 132 T HN 0.867 nan 8.240 nan 0.000 0.545 133 T N 0.399 115.073 114.554 0.200 0.000 2.812 133 T HA 0.028 4.378 4.350 -0.000 0.000 0.264 133 T C 0.586 175.457 174.700 0.285 0.000 1.042 133 T CA 0.493 62.660 62.100 0.111 0.000 1.140 133 T CB -0.072 68.703 68.868 -0.154 0.000 0.870 133 T HN 0.698 nan 8.240 nan 0.000 0.445 134 K N 0.348 120.875 120.400 0.212 0.000 2.588 134 K HA 0.228 4.548 4.320 -0.000 0.000 0.250 134 K C -1.213 175.431 176.600 0.073 0.000 0.972 134 K CA -0.755 55.568 56.287 0.060 0.000 0.821 134 K CB 1.476 33.911 32.500 -0.107 0.000 1.249 134 K HN 0.331 nan 8.250 nan 0.000 0.442 135 H N 1.949 121.018 119.070 -0.003 0.000 2.417 135 H HA 0.162 4.718 4.556 -0.000 0.000 0.325 135 H C 0.813 175.982 175.328 -0.265 0.000 1.549 135 H CA 0.093 56.091 56.048 -0.084 0.000 1.476 135 H CB 0.938 30.665 29.762 -0.057 0.000 1.732 135 H HN 0.712 nan 8.280 nan 0.000 0.695 136 H N 0.532 119.157 119.070 -0.740 0.000 2.353 136 H HA -0.181 4.375 4.556 -0.000 0.000 0.298 136 H C 1.966 176.613 175.328 -1.136 0.000 1.103 136 H CA 1.799 57.085 56.048 -1.270 0.000 1.293 136 H CB -0.310 28.190 29.762 -2.104 0.000 1.372 136 H HN 0.687 nan 8.280 nan 0.000 0.501 137 E N -0.053 119.899 120.200 -0.414 0.000 2.209 137 E HA -0.099 4.251 4.350 -0.000 0.000 0.196 137 E C 1.495 178.122 176.600 0.045 0.000 0.993 137 E CA 0.959 57.379 56.400 0.033 0.000 0.819 137 E CB -0.153 29.775 29.700 0.380 0.000 0.745 137 E HN 0.466 nan 8.360 nan 0.000 0.477 138 G N 0.849 109.640 108.800 -0.015 0.000 2.157 138 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.239 138 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.239 138 G C -0.193 174.748 174.900 0.068 0.000 0.982 138 G CA -0.004 45.102 45.100 0.010 0.000 0.650 138 G HN 0.375 nan 8.290 nan 0.000 0.527 139 F N 2.579 122.487 119.950 -0.071 0.000 2.445 139 F HA 0.578 5.105 4.527 -0.000 0.000 0.359 139 F C 0.784 176.456 175.800 -0.214 0.000 1.101 139 F CA -0.997 56.910 58.000 -0.155 0.000 1.177 139 F CB 0.380 39.228 39.000 -0.254 0.000 1.110 139 F HN 0.189 nan 8.300 nan 0.000 0.522 140 C N 7.853 126.610 119.300 -0.904 0.000 2.369 140 C HA 0.271 4.731 4.460 -0.000 0.000 0.358 140 C C 1.660 176.015 174.990 -1.059 0.000 1.274 140 C CA -0.832 57.656 59.018 -0.884 0.000 1.935 140 C CB 0.342 27.313 27.740 -1.282 0.000 2.431 140 C HN 0.919 nan 8.230 nan 0.000 0.545 141 L N 1.695 122.633 121.223 -0.475 0.000 2.599 141 L HA 0.097 4.437 4.340 -0.000 0.000 0.230 141 L C 0.441 177.281 176.870 -0.051 0.000 1.141 141 L CA 0.406 55.048 54.840 -0.329 0.000 0.877 141 L CB -0.387 41.623 42.059 -0.082 0.000 1.009 141 L HN 0.852 nan 8.230 nan 0.000 0.447 142 W N -0.742 120.404 121.300 -0.256 0.000 2.799 142 W HA 0.474 5.134 4.660 -0.000 0.000 0.349 142 W C -2.553 173.908 176.519 -0.096 0.000 1.100 142 W CA -2.401 54.887 57.345 -0.096 0.000 1.174 142 W CB 0.418 29.890 29.460 0.019 0.000 1.427 142 W HN -0.329 nan 8.180 nan 0.000 0.547 143 P HA 0.006 nan 4.420 nan 0.000 0.230 143 P C 0.148 177.266 177.300 -0.303 0.000 1.791 143 P CA 0.249 63.219 63.100 -0.218 0.000 1.020 143 P CB 0.273 31.951 31.700 -0.037 0.000 1.977 144 S N 2.077 117.308 115.700 -0.781 0.000 2.552 144 S HA -0.043 4.427 4.470 -0.000 0.000 0.289 144 S C 1.419 175.883 174.600 -0.228 0.000 1.304 144 S CA -0.246 57.696 58.200 -0.430 0.000 1.063 144 S CB 0.323 63.136 63.200 -0.644 0.000 0.848 144 S HN 0.436 nan 8.310 nan 0.000 0.499 145 K N 3.795 124.067 120.400 -0.213 0.000 2.525 145 K HA -0.018 4.302 4.320 -0.000 0.000 0.192 145 K C 0.108 176.395 176.600 -0.522 0.000 1.029 145 K CA 0.960 57.001 56.287 -0.410 0.000 1.029 145 K CB -0.128 32.067 32.500 -0.509 0.000 0.814 145 K HN 0.761 nan 8.250 nan 0.000 0.503 146 Y N 0.677 120.980 120.300 0.005 0.000 2.458 146 Y HA 0.198 4.748 4.550 -0.000 0.000 0.256 146 Y C 0.521 176.520 175.900 0.165 0.000 1.159 146 Y CA -0.054 58.102 58.100 0.094 0.000 1.261 146 Y CB 1.041 39.552 38.460 0.085 0.000 1.119 146 Y HN 0.077 nan 8.280 nan 0.000 0.524 147 T N -0.756 113.859 114.554 0.102 0.000 2.830 147 T HA 0.218 4.567 4.350 -0.000 0.000 0.322 147 T C 0.098 174.698 174.700 -0.167 0.000 1.501 147 T CA -0.796 61.314 62.100 0.017 0.000 1.036 147 T CB 1.240 70.210 68.868 0.170 0.000 1.379 147 T HN 0.223 nan 8.240 nan 0.000 0.493 148 K N 1.252 121.449 120.400 -0.339 0.000 2.426 148 K HA 0.095 4.415 4.320 -0.000 0.000 0.193 148 K C -0.424 175.971 176.600 -0.341 0.000 1.028 148 K CA 0.302 56.364 56.287 -0.376 0.000 1.047 148 K CB -0.107 32.136 32.500 -0.429 0.000 0.821 148 K HN 0.502 nan 8.250 nan 0.000 0.513 149 Y N 3.016 123.288 120.300 -0.047 0.000 2.736 149 Y HA 0.176 4.726 4.550 -0.000 0.000 0.339 149 Y C 0.300 176.090 175.900 -0.183 0.000 1.301 149 Y CA -0.433 57.661 58.100 -0.009 0.000 1.676 149 Y CB -0.142 38.351 38.460 0.055 0.000 1.725 149 Y HN 0.136 nan 8.280 nan 0.000 0.466 150 T N -4.236 110.226 114.554 -0.155 0.000 2.865 150 T HA 0.357 4.706 4.350 -0.000 0.000 0.294 150 T C 0.950 175.436 174.700 -0.357 0.000 1.119 150 T CA -0.404 61.377 62.100 -0.531 0.000 1.007 150 T CB 0.971 69.540 68.868 -0.498 0.000 1.225 150 T HN 0.106 nan 8.240 nan 0.000 0.515 151 V N -0.148 119.441 119.914 -0.542 0.000 2.546 151 V HA -0.013 4.106 4.120 -0.000 0.000 0.254 151 V C 2.922 179.014 176.094 -0.003 0.000 1.076 151 V CA 2.003 64.207 62.300 -0.159 0.000 1.087 151 V CB -2.111 29.642 31.823 -0.118 0.000 0.674 151 V HN 1.068 nan 8.190 nan 0.000 0.470 152 A N 0.965 123.740 122.820 -0.075 0.000 1.972 152 A HA -0.148 4.172 4.320 -0.000 0.000 0.219 152 A C 1.807 179.388 177.584 -0.005 0.000 1.169 152 A CA 1.941 53.958 52.037 -0.033 0.000 0.635 152 A CB -0.694 18.262 19.000 -0.073 0.000 0.810 152 A HN 0.637 nan 8.150 nan 0.000 0.446 153 N N 0.484 119.183 118.700 -0.003 0.000 2.327 153 N HA 0.061 4.800 4.740 -0.000 0.000 0.231 153 N C -0.028 175.525 175.510 0.071 0.000 1.130 153 N CA 0.789 53.850 53.050 0.019 0.000 0.845 153 N CB 0.244 38.726 38.487 -0.009 0.000 1.073 153 N HN 0.656 nan 8.380 nan 0.000 0.496 154 T N -3.383 111.241 114.554 0.117 0.000 2.940 154 T HA 0.426 4.776 4.350 -0.000 0.000 0.288 154 T C -1.991 172.804 174.700 0.159 0.000 1.033 154 T CA -1.887 60.317 62.100 0.174 0.000 1.033 154 T CB 2.583 71.650 68.868 0.332 0.000 1.079 154 T HN -0.289 nan 8.240 nan 0.000 0.496 155 P HA -0.072 nan 4.420 nan 0.000 0.218 155 P C 0.931 178.302 177.300 0.119 0.000 1.148 155 P CA 0.755 63.915 63.100 0.099 0.000 0.822 155 P CB -0.159 31.585 31.700 0.074 0.000 0.784 156 Y N 1.014 121.358 120.300 0.073 0.000 2.293 156 Y HA -0.228 4.321 4.550 -0.000 0.000 0.291 156 Y C 1.619 177.561 175.900 0.069 0.000 1.137 156 Y CA 1.782 59.918 58.100 0.060 0.000 1.202 156 Y CB -0.244 38.260 38.460 0.073 0.000 0.990 156 Y HN -0.170 nan 8.280 nan 0.000 0.537 157 K N -1.421 119.074 120.400 0.159 0.000 3.870 157 K HA -0.323 3.997 4.320 -0.000 0.000 0.370 157 K C 0.451 177.092 176.600 0.069 0.000 0.607 157 K CA 1.867 58.192 56.287 0.063 0.000 1.617 157 K CB -1.238 31.251 32.500 -0.018 0.000 1.221 157 K HN 0.279 nan 8.250 nan 0.000 0.485 158 R N 1.817 122.338 120.500 0.035 0.000 2.738 158 R HA 0.057 4.397 4.340 -0.000 0.000 0.268 158 R C 0.170 176.584 176.300 0.190 0.000 1.062 158 R CA -0.292 55.854 56.100 0.075 0.000 1.158 158 R CB 0.188 30.499 30.300 0.018 0.000 1.046 158 R HN 0.078 nan 8.270 nan 0.000 0.493 159 D N 2.633 123.130 120.400 0.163 0.000 2.441 159 D HA 0.004 4.644 4.640 -0.000 0.000 0.243 159 D C 1.045 177.464 176.300 0.199 0.000 1.257 159 D CA 0.129 54.242 54.000 0.187 0.000 1.027 159 D CB 0.034 40.969 40.800 0.226 0.000 1.084 159 D HN 0.444 nan 8.370 nan 0.000 0.514 160 I N 2.420 123.082 120.570 0.153 0.000 2.163 160 I HA -0.296 3.874 4.170 -0.000 0.000 0.243 160 I C 2.151 178.343 176.117 0.124 0.000 1.085 160 I CA 0.507 61.855 61.300 0.079 0.000 1.347 160 I CB -0.158 37.770 38.000 -0.120 0.000 1.044 160 I HN 0.371 nan 8.210 nan 0.000 0.408 161 L N 1.305 122.575 121.223 0.078 0.000 1.989 161 L HA -0.134 4.206 4.340 -0.000 0.000 0.211 161 L C 2.417 179.253 176.870 -0.057 0.000 1.071 161 L CA 2.362 57.187 54.840 -0.025 0.000 0.749 161 L CB -1.275 40.651 42.059 -0.223 0.000 0.890 161 L HN 0.206 nan 8.230 nan 0.000 0.431 162 G N -1.438 107.383 108.800 0.034 0.000 2.442 162 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.219 162 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.219 162 G C 1.447 176.462 174.900 0.191 0.000 1.141 162 G CA 0.876 46.111 45.100 0.224 0.000 0.763 162 G HN 0.551 nan 8.290 nan 0.000 0.554 163 E N -0.075 120.235 120.200 0.183 0.000 2.072 163 E HA 0.011 4.361 4.350 -0.000 0.000 0.191 163 E C 2.589 179.239 176.600 0.083 0.000 0.985 163 E CA 0.335 56.828 56.400 0.154 0.000 0.801 163 E CB -0.150 29.691 29.700 0.234 0.000 0.750 163 E HN 0.383 nan 8.360 nan 0.000 0.452 164 L N 0.576 121.873 121.223 0.123 0.000 2.017 164 L HA -0.195 4.144 4.340 -0.000 0.000 0.208 164 L C 2.524 179.456 176.870 0.104 0.000 1.073 164 L CA 0.795 55.657 54.840 0.036 0.000 0.745 164 L CB -0.544 41.662 42.059 0.244 0.000 0.894 164 L HN 0.049 nan 8.230 nan 0.000 0.432 165 V N 0.390 120.418 119.914 0.190 0.000 2.250 165 V HA -0.373 3.747 4.120 -0.000 0.000 0.250 165 V C 2.621 178.817 176.094 0.170 0.000 1.060 165 V CA 2.384 64.815 62.300 0.217 0.000 1.030 165 V CB -0.558 31.380 31.823 0.192 0.000 0.643 165 V HN 0.438 nan 8.190 nan 0.000 0.445 166 K N 0.759 121.237 120.400 0.129 0.000 2.002 166 K HA -0.137 4.183 4.320 -0.000 0.000 0.209 166 K C 2.071 178.700 176.600 0.050 0.000 1.048 166 K CA 1.956 58.299 56.287 0.093 0.000 0.930 166 K CB -0.741 31.810 32.500 0.084 0.000 0.714 166 K HN 0.378 nan 8.250 nan 0.000 0.438 167 A N -0.370 122.440 122.820 -0.017 0.000 1.902 167 A HA -0.128 4.192 4.320 -0.000 0.000 0.217 167 A C 2.103 179.665 177.584 -0.038 0.000 1.181 167 A CA 1.568 53.552 52.037 -0.088 0.000 0.623 167 A CB -0.983 17.881 19.000 -0.227 0.000 0.818 167 A HN 0.453 nan 8.150 nan 0.000 0.443 168 Y N 0.647 120.989 120.300 0.069 0.000 2.200 168 Y HA -0.156 4.393 4.550 -0.000 0.000 0.290 168 Y C 2.445 178.368 175.900 0.039 0.000 1.137 168 Y CA 1.321 59.456 58.100 0.059 0.000 1.163 168 Y CB -0.619 37.887 38.460 0.076 0.000 0.988 168 Y HN 0.307 nan 8.280 nan 0.000 0.518 169 N N 0.215 119.032 118.700 0.195 0.000 2.120 169 N HA -0.162 4.578 4.740 -0.000 0.000 0.188 169 N C 1.287 176.844 175.510 0.079 0.000 1.024 169 N CA 1.545 54.666 53.050 0.118 0.000 0.852 169 N CB -0.538 38.010 38.487 0.102 0.000 1.003 169 N HN 0.317 nan 8.380 nan 0.000 0.424 170 D N 0.875 121.314 120.400 0.065 0.000 2.221 170 D HA -0.106 4.534 4.640 -0.000 0.000 0.204 170 D C 0.928 177.250 176.300 0.036 0.000 0.982 170 D CA 0.810 54.834 54.000 0.040 0.000 0.857 170 D CB -0.023 40.791 40.800 0.023 0.000 0.934 170 D HN 0.354 nan 8.370 nan 0.000 0.475 171 E N -0.532 119.701 120.200 0.054 0.000 2.463 171 E HA 0.185 4.535 4.350 -0.000 0.000 0.193 171 E C 1.163 177.785 176.600 0.036 0.000 1.041 171 E CA 0.183 56.610 56.400 0.045 0.000 0.879 171 E CB 0.575 30.316 29.700 0.068 0.000 0.997 171 E HN 0.254 nan 8.360 nan 0.000 0.478 172 G N 1.919 110.742 108.800 0.037 0.000 2.143 172 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.248 172 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.248 172 G C 0.287 175.199 174.900 0.019 0.000 0.991 172 G CA 0.100 45.212 45.100 0.019 0.000 0.689 172 G HN 0.282 nan 8.290 nan 0.000 0.522 173 I N 1.439 122.040 120.570 0.051 0.000 2.315 173 I HA 0.261 4.431 4.170 -0.000 0.000 0.291 173 I C -0.264 175.873 176.117 0.033 0.000 1.006 173 I CA -0.956 60.362 61.300 0.030 0.000 1.265 173 I CB 0.961 38.987 38.000 0.043 0.000 1.387 173 I HN -0.083 nan 8.210 nan 0.000 0.475 174 D N 5.758 126.162 120.400 0.006 0.000 2.414 174 D HA 0.208 4.848 4.640 -0.000 0.000 0.242 174 D C -0.268 176.024 176.300 -0.014 0.000 1.129 174 D CA 0.158 54.170 54.000 0.020 0.000 0.885 174 D CB 1.534 42.351 40.800 0.029 0.000 1.198 174 D HN 0.041 nan 8.370 nan 0.000 0.437 175 V N 2.835 122.773 119.914 0.040 0.000 2.555 175 V HA 0.318 4.438 4.120 -0.000 0.000 0.302 175 V C -0.166 175.983 176.094 0.092 0.000 1.038 175 V CA -0.673 61.642 62.300 0.025 0.000 0.887 175 V CB 1.619 33.493 31.823 0.085 0.000 0.991 175 V HN 0.508 nan 8.190 nan 0.000 0.434 176 H N 3.679 122.687 119.070 -0.104 0.000 2.572 176 H HA 0.518 5.074 4.556 -0.000 0.000 0.359 176 H C -1.456 173.880 175.328 0.013 0.000 1.134 176 H CA -0.840 55.129 56.048 -0.132 0.000 1.187 176 H CB 2.167 31.941 29.762 0.019 0.000 1.597 176 H HN 0.425 nan 8.280 nan 0.000 0.524 177 F N 2.428 122.294 119.950 -0.141 0.000 2.361 177 F HA 0.094 4.620 4.527 -0.000 0.000 0.364 177 F C 0.070 175.910 175.800 0.067 0.000 1.120 177 F CA -1.178 56.723 58.000 -0.166 0.000 1.102 177 F CB -0.145 38.510 39.000 -0.575 0.000 1.183 177 F HN 0.465 nan 8.300 nan 0.000 0.476 178 Y N 4.641 125.116 120.300 0.291 0.000 2.411 178 Y HA 0.374 4.923 4.550 -0.000 0.000 0.333 178 Y C -1.299 174.775 175.900 0.290 0.000 1.186 178 Y CA -0.348 57.979 58.100 0.379 0.000 1.381 178 Y CB 0.619 39.321 38.460 0.403 0.000 1.273 178 Y HN 0.462 nan 8.280 nan 0.000 0.546 179 F N 5.743 125.522 119.950 -0.285 0.000 2.607 179 F HA 0.291 4.817 4.527 -0.000 0.000 0.322 179 F C -1.135 174.448 175.800 -0.361 0.000 1.176 179 F CA -0.664 57.213 58.000 -0.205 0.000 0.977 179 F CB 1.260 40.102 39.000 -0.264 0.000 1.242 179 F HN 0.434 nan 8.300 nan 0.000 0.465 180 S N 4.785 120.193 115.700 -0.486 0.000 2.439 180 S HA 0.351 4.821 4.470 -0.000 0.000 0.282 180 S C 0.742 175.172 174.600 -0.283 0.000 1.170 180 S CA -0.535 57.462 58.200 -0.339 0.000 1.054 180 S CB 1.032 64.075 63.200 -0.262 0.000 0.956 180 S HN 0.575 nan 8.310 nan 0.000 0.490 181 V N 6.408 126.323 119.914 0.002 0.000 2.270 181 V HA -0.071 4.049 4.120 -0.000 0.000 0.245 181 V C 1.739 177.798 176.094 -0.060 0.000 1.043 181 V CA 1.409 63.804 62.300 0.158 0.000 1.014 181 V CB -0.584 31.370 31.823 0.219 0.000 0.645 181 V HN 0.930 nan 8.190 nan 0.000 0.447 182 M N 2.006 121.352 119.600 -0.423 0.000 2.338 182 M HA 0.003 4.483 4.480 -0.000 0.000 0.360 182 M C -0.576 175.201 176.300 -0.872 0.000 1.547 182 M CA 0.806 55.524 55.300 -0.971 0.000 1.001 182 M CB -0.043 31.988 32.600 -0.948 0.000 2.008 182 M HN 0.243 nan 8.290 nan 0.000 0.464 183 D N 5.742 125.556 120.400 -0.977 0.000 2.542 183 D HA 0.155 4.795 4.640 -0.000 0.000 0.252 183 D C -0.362 175.756 176.300 -0.305 0.000 1.222 183 D CA -0.323 53.413 54.000 -0.439 0.000 0.895 183 D CB 0.593 41.467 40.800 0.125 0.000 1.207 183 D HN 0.728 nan 8.370 nan 0.000 0.558 184 W N 2.415 123.571 121.300 -0.239 0.000 3.077 184 W HA 0.016 4.676 4.660 -0.000 0.000 0.245 184 W C 1.711 178.169 176.519 -0.102 0.000 1.316 184 W CA 0.237 57.480 57.345 -0.170 0.000 1.537 184 W CB -0.935 28.408 29.460 -0.194 0.000 1.131 184 W HN 0.451 nan 8.180 nan 0.000 0.695 185 S N -1.274 114.486 115.700 0.100 0.000 2.502 185 S HA 0.072 4.542 4.470 -0.000 0.000 0.215 185 S C 0.527 175.187 174.600 0.100 0.000 1.009 185 S CA -0.135 58.072 58.200 0.013 0.000 0.908 185 S CB -0.066 63.074 63.200 -0.101 0.000 0.801 185 S HN 0.022 nan 8.310 nan 0.000 0.505 186 N N 2.986 121.746 118.700 0.099 0.000 2.426 186 N HA 0.351 5.091 4.740 -0.000 0.000 0.257 186 N C -2.176 173.390 175.510 0.093 0.000 1.002 186 N CA -1.854 51.225 53.050 0.049 0.000 0.942 186 N CB 1.923 40.399 38.487 -0.018 0.000 1.112 186 N HN 0.067 nan 8.380 nan 0.000 0.499 187 P HA 0.051 nan 4.420 nan 0.000 0.241 187 P C 0.059 177.396 177.300 0.060 0.000 1.191 187 P CA 0.534 63.677 63.100 0.072 0.000 0.771 187 P CB 0.593 32.330 31.700 0.061 0.000 0.929 188 D N -1.334 119.110 120.400 0.072 0.000 2.363 188 D HA -0.071 4.569 4.640 -0.000 0.000 0.220 188 D C 0.550 176.869 176.300 0.031 0.000 0.994 188 D CA 0.244 54.293 54.000 0.082 0.000 0.890 188 D CB -0.530 40.340 40.800 0.118 0.000 0.906 188 D HN 0.211 nan 8.370 nan 0.000 0.530 189 Y N 2.032 122.206 120.300 -0.211 0.000 2.497 189 Y HA 0.120 4.669 4.550 -0.000 0.000 0.334 189 Y C 0.279 175.977 175.900 -0.335 0.000 1.199 189 Y CA 0.110 57.847 58.100 -0.605 0.000 1.425 189 Y CB 0.412 38.417 38.460 -0.758 0.000 1.291 189 Y HN -0.302 nan 8.280 nan 0.000 0.562 190 R N 5.240 124.915 120.500 -1.375 0.000 2.621 190 R HA 0.133 4.473 4.340 -0.000 0.000 0.284 190 R C -0.526 174.990 176.300 -1.306 0.000 0.998 190 R CA -0.708 54.825 56.100 -0.945 0.000 0.895 190 R CB 0.962 30.949 30.300 -0.521 0.000 1.195 190 R HN 0.868 nan 8.270 nan 0.000 0.450 191 Y N -0.477 119.501 120.300 -0.536 0.000 2.519 191 Y HA 0.098 4.648 4.550 -0.000 0.000 0.287 191 Y C 0.653 176.378 175.900 -0.291 0.000 1.128 191 Y CA 0.560 58.487 58.100 -0.289 0.000 1.282 191 Y CB 0.575 38.999 38.460 -0.061 0.000 1.027 191 Y HN 0.411 nan 8.280 nan 0.000 0.551 192 D N -1.504 118.761 120.400 -0.226 0.000 2.648 192 D HA 0.226 4.866 4.640 -0.000 0.000 0.244 192 D C -1.717 174.424 176.300 -0.266 0.000 1.244 192 D CA -0.547 53.316 54.000 -0.228 0.000 0.772 192 D CB 1.631 42.376 40.800 -0.092 0.000 1.379 192 D HN -0.289 nan 8.370 nan 0.000 0.428 193 I N 2.435 122.859 120.570 -0.243 0.000 2.307 193 I HA 0.303 4.473 4.170 -0.000 0.000 0.289 193 I C 0.890 176.949 176.117 -0.098 0.000 1.021 193 I CA -0.167 61.025 61.300 -0.179 0.000 1.224 193 I CB 0.813 38.712 38.000 -0.168 0.000 1.376 193 I HN 0.341 nan 8.210 nan 0.000 0.470 194 K N 3.742 124.099 120.400 -0.073 0.000 2.592 194 K HA 0.239 4.559 4.320 -0.000 0.000 0.203 194 K C -0.156 176.426 176.600 -0.031 0.000 1.070 194 K CA -0.044 56.216 56.287 -0.045 0.000 1.062 194 K CB 0.864 33.340 32.500 -0.040 0.000 0.814 194 K HN 0.805 nan 8.250 nan 0.000 0.502 195 S N -1.613 114.069 115.700 -0.029 0.000 2.655 195 S HA 0.159 4.629 4.470 -0.000 0.000 0.266 195 S C 0.356 174.950 174.600 -0.009 0.000 1.149 195 S CA -0.911 57.279 58.200 -0.016 0.000 0.818 195 S CB 1.570 64.762 63.200 -0.013 0.000 1.130 195 S HN 0.089 nan 8.310 nan 0.000 0.476 196 K N 0.576 120.974 120.400 -0.003 0.000 2.025 196 K HA -0.021 4.299 4.320 -0.000 0.000 0.207 196 K C 1.778 178.384 176.600 0.009 0.000 1.049 196 K CA 1.540 57.830 56.287 0.004 0.000 0.933 196 K CB -0.469 32.034 32.500 0.004 0.000 0.714 196 K HN 0.653 nan 8.250 nan 0.000 0.438 197 E N 0.625 120.829 120.200 0.006 0.000 2.038 197 E HA -0.231 4.118 4.350 -0.000 0.000 0.195 197 E C 1.513 178.122 176.600 0.014 0.000 1.000 197 E CA 1.897 58.303 56.400 0.011 0.000 0.803 197 E CB -0.086 29.618 29.700 0.007 0.000 0.750 197 E HN 0.377 nan 8.360 nan 0.000 0.448 198 D N -0.164 120.236 120.400 -0.001 0.000 2.133 198 D HA -0.167 4.473 4.640 -0.000 0.000 0.195 198 D C 1.979 178.294 176.300 0.024 0.000 0.997 198 D CA 1.336 55.328 54.000 -0.014 0.000 0.840 198 D CB -0.576 40.189 40.800 -0.058 0.000 0.947 198 D HN 0.064 nan 8.370 nan 0.000 0.452 199 S N -0.312 115.404 115.700 0.027 0.000 2.348 199 S HA -0.110 4.360 4.470 -0.000 0.000 0.221 199 S C 2.066 176.730 174.600 0.105 0.000 1.033 199 S CA 0.793 59.034 58.200 0.070 0.000 1.010 199 S CB -0.244 62.983 63.200 0.045 0.000 0.891 199 S HN 0.187 nan 8.310 nan 0.000 0.442 200 I N 1.575 122.185 120.570 0.068 0.000 2.353 200 I HA -0.096 4.073 4.170 -0.000 0.000 0.248 200 I C 2.887 179.047 176.117 0.073 0.000 1.119 200 I CA 1.032 62.369 61.300 0.062 0.000 1.417 200 I CB -0.988 37.035 38.000 0.038 0.000 1.078 200 I HN 0.410 nan 8.210 nan 0.000 0.421 201 A N 1.106 123.970 122.820 0.074 0.000 1.865 201 A HA -0.287 4.033 4.320 -0.000 0.000 0.217 201 A C 2.224 179.882 177.584 0.124 0.000 1.191 201 A CA 1.711 53.795 52.037 0.079 0.000 0.623 201 A CB -1.072 17.961 19.000 0.056 0.000 0.826 201 A HN 0.411 nan 8.150 nan 0.000 0.444 202 F N 0.690 120.624 119.950 -0.025 0.000 2.234 202 F HA -0.073 4.454 4.527 -0.000 0.000 0.299 202 F C 2.744 178.578 175.800 0.057 0.000 1.087 202 F CA 1.400 59.383 58.000 -0.027 0.000 1.340 202 F CB -0.314 38.608 39.000 -0.130 0.000 1.031 202 F HN 0.256 nan 8.300 nan 0.000 0.500 203 S N 0.098 115.859 115.700 0.101 0.000 2.370 203 S HA -0.265 4.205 4.470 -0.000 0.000 0.226 203 S C 2.391 176.985 174.600 -0.010 0.000 1.033 203 S CA 1.597 59.827 58.200 0.050 0.000 1.011 203 S CB -0.448 62.806 63.200 0.090 0.000 0.852 203 S HN 0.513 nan 8.310 nan 0.000 0.457 204 R N -1.009 119.501 120.500 0.017 0.000 2.092 204 R HA -0.017 4.323 4.340 -0.000 0.000 0.231 204 R C 2.115 178.417 176.300 0.004 0.000 1.119 204 R CA 1.518 57.631 56.100 0.022 0.000 0.970 204 R CB -0.490 29.835 30.300 0.042 0.000 0.864 204 R HN 0.570 nan 8.270 nan 0.000 0.440 205 F N 0.966 120.810 119.950 -0.176 0.000 2.171 205 F HA -0.138 4.389 4.527 -0.000 0.000 0.300 205 F C 1.621 177.266 175.800 -0.258 0.000 1.090 205 F CA 1.301 59.183 58.000 -0.197 0.000 1.293 205 F CB 0.009 38.826 39.000 -0.306 0.000 1.013 205 F HN -0.017 nan 8.300 nan 0.000 0.486 206 L N -0.186 120.774 121.223 -0.437 0.000 2.109 206 L HA -0.161 4.179 4.340 -0.000 0.000 0.207 206 L C 2.325 179.080 176.870 -0.191 0.000 1.086 206 L CA 1.325 55.844 54.840 -0.535 0.000 0.760 206 L CB -0.720 40.967 42.059 -0.620 0.000 0.910 206 L HN 0.155 nan 8.230 nan 0.000 0.437 207 E N -0.022 120.129 120.200 -0.082 0.000 2.038 207 E HA -0.284 4.065 4.350 -0.000 0.000 0.195 207 E C 2.004 178.549 176.600 -0.092 0.000 1.000 207 E CA 1.722 58.110 56.400 -0.019 0.000 0.803 207 E CB -0.263 29.443 29.700 0.010 0.000 0.750 207 E HN 0.386 nan 8.360 nan 0.000 0.448 208 F N 1.910 121.700 119.950 -0.268 0.000 2.091 208 F HA -0.254 4.273 4.527 -0.000 0.000 0.299 208 F C 2.293 177.896 175.800 -0.328 0.000 1.103 208 F CA 1.969 59.782 58.000 -0.311 0.000 1.228 208 F CB -0.647 38.161 39.000 -0.320 0.000 0.984 208 F HN -0.119 nan 8.300 nan 0.000 0.477 209 T N 0.378 114.611 114.554 -0.535 0.000 2.684 209 T HA -0.205 4.145 4.350 -0.000 0.000 0.267 209 T C 1.444 176.005 174.700 -0.231 0.000 1.036 209 T CA 1.700 63.555 62.100 -0.409 0.000 1.148 209 T CB -0.522 68.189 68.868 -0.263 0.000 0.863 209 T HN 0.287 nan 8.240 nan 0.000 0.436 210 D N 1.122 121.464 120.400 -0.096 0.000 2.123 210 D HA -0.088 4.552 4.640 -0.000 0.000 0.196 210 D C 2.186 178.347 176.300 -0.231 0.000 0.992 210 D CA 0.849 54.804 54.000 -0.076 0.000 0.833 210 D CB -0.468 40.373 40.800 0.067 0.000 0.954 210 D HN 0.243 nan 8.370 nan 0.000 0.455 211 N N 0.653 119.121 118.700 -0.386 0.000 2.084 211 N HA -0.124 4.616 4.740 -0.000 0.000 0.190 211 N C 1.832 177.046 175.510 -0.493 0.000 1.030 211 N CA 0.757 53.425 53.050 -0.637 0.000 0.849 211 N CB -0.310 37.372 38.487 -1.341 0.000 1.012 211 N HN 0.396 nan 8.380 nan 0.000 0.423 212 Q N 0.315 119.863 119.800 -0.419 0.000 2.084 212 Q HA -0.034 4.306 4.340 -0.000 0.000 0.202 212 Q C 2.214 178.194 176.000 -0.034 0.000 0.978 212 Q CA 0.858 56.658 55.803 -0.004 0.000 0.844 212 Q CB -0.093 28.703 28.738 0.097 0.000 0.898 212 Q HN 0.365 nan 8.270 nan 0.000 0.426 213 L N 0.462 121.535 121.223 -0.251 0.000 2.027 213 L HA -0.199 4.141 4.340 -0.000 0.000 0.206 213 L C 2.397 179.144 176.870 -0.206 0.000 1.074 213 L CA 1.188 55.820 54.840 -0.347 0.000 0.745 213 L CB -0.372 41.391 42.059 -0.495 0.000 0.898 213 L HN 0.132 nan 8.230 nan 0.000 0.433 214 K N -0.079 120.217 120.400 -0.174 0.000 2.074 214 K HA -0.275 4.045 4.320 -0.000 0.000 0.209 214 K C 2.031 178.629 176.600 -0.004 0.000 1.048 214 K CA 1.815 58.046 56.287 -0.094 0.000 0.926 214 K CB -0.154 32.298 32.500 -0.081 0.000 0.713 214 K HN 0.336 nan 8.250 nan 0.000 0.444 215 E N 1.106 121.338 120.200 0.053 0.000 2.031 215 E HA -0.196 4.154 4.350 -0.000 0.000 0.193 215 E C 2.116 178.757 176.600 0.068 0.000 0.994 215 E CA 0.981 57.469 56.400 0.146 0.000 0.800 215 E CB -0.035 29.884 29.700 0.365 0.000 0.752 215 E HN 0.197 nan 8.360 nan 0.000 0.447 216 L N 0.433 121.665 121.223 0.014 0.000 2.013 216 L HA -0.234 4.105 4.340 -0.000 0.000 0.212 216 L C 2.707 179.778 176.870 0.335 0.000 1.073 216 L CA 1.359 56.239 54.840 0.067 0.000 0.753 216 L CB -0.527 41.538 42.059 0.009 0.000 0.890 216 L HN 0.259 nan 8.230 nan 0.000 0.432 217 A N -0.192 122.795 122.820 0.279 0.000 1.930 217 A HA -0.195 4.125 4.320 -0.000 0.000 0.217 217 A C 2.394 180.049 177.584 0.118 0.000 1.175 217 A CA 2.183 54.374 52.037 0.257 0.000 0.627 217 A CB -0.823 18.238 19.000 0.102 0.000 0.815 217 A HN 0.551 nan 8.150 nan 0.000 0.443 218 T N -3.207 111.375 114.554 0.047 0.000 2.978 218 T HA 0.034 4.384 4.350 -0.000 0.000 0.262 218 T C 1.965 176.621 174.700 -0.073 0.000 1.063 218 T CA 0.875 62.972 62.100 -0.004 0.000 1.140 218 T CB -0.196 68.669 68.868 -0.004 0.000 0.886 218 T HN 0.430 nan 8.240 nan 0.000 0.470 219 R N -0.033 120.361 120.500 -0.177 0.000 2.090 219 R HA 0.087 4.426 4.340 -0.000 0.000 0.228 219 R C -0.081 175.824 176.300 -0.659 0.000 1.110 219 R CA 0.865 56.664 56.100 -0.502 0.000 0.973 219 R CB 0.009 29.793 30.300 -0.861 0.000 0.869 219 R HN 0.482 nan 8.270 nan 0.000 0.440 220 Y N -0.428 119.935 120.300 0.105 0.000 2.658 220 Y HA 0.295 4.844 4.550 -0.000 0.000 0.362 220 Y C -1.926 174.005 175.900 0.052 0.000 1.017 220 Y CA -2.735 55.437 58.100 0.119 0.000 1.134 220 Y CB 1.137 39.757 38.460 0.268 0.000 1.144 220 Y HN 0.007 nan 8.280 nan 0.000 0.655 221 P HA -0.090 nan 4.420 nan 0.000 0.230 221 P C 1.404 178.725 177.300 0.035 0.000 1.158 221 P CA 1.211 64.346 63.100 0.058 0.000 0.769 221 P CB 0.038 31.757 31.700 0.032 0.000 0.807 222 T N -3.827 110.753 114.554 0.044 0.000 3.148 222 T HA 0.055 4.405 4.350 -0.000 0.000 0.253 222 T C 0.757 175.414 174.700 -0.071 0.000 1.134 222 T CA -0.298 61.807 62.100 0.008 0.000 1.051 222 T CB -1.050 67.841 68.868 0.039 0.000 0.959 222 T HN -0.059 nan 8.240 nan 0.000 0.525 223 V N 2.176 121.985 119.914 -0.175 0.000 2.694 223 V HA 0.165 4.285 4.120 -0.000 0.000 0.306 223 V C 0.789 176.726 176.094 -0.262 0.000 1.054 223 V CA 0.140 62.172 62.300 -0.447 0.000 1.161 223 V CB 0.570 31.826 31.823 -0.945 0.000 0.916 223 V HN 0.300 nan 8.190 nan 0.000 0.490 224 K N 3.829 124.083 120.400 -0.243 0.000 2.354 224 K HA 0.304 4.624 4.320 -0.000 0.000 0.194 224 K C -0.108 176.351 176.600 -0.234 0.000 1.038 224 K CA 0.404 56.603 56.287 -0.147 0.000 1.052 224 K CB 0.233 32.720 32.500 -0.020 0.000 0.861 224 K HN 0.904 nan 8.250 nan 0.000 0.535 225 D N -0.930 119.254 120.400 -0.360 0.000 2.836 225 D HA 0.269 4.909 4.640 -0.000 0.000 0.215 225 D C -1.663 174.520 176.300 -0.195 0.000 1.255 225 D CA -0.494 53.355 54.000 -0.252 0.000 0.822 225 D CB 0.897 41.291 40.800 -0.676 0.000 1.656 225 D HN -0.254 nan 8.370 nan 0.000 0.511 226 F N 2.684 122.652 119.950 0.030 0.000 2.426 226 F HA 0.459 4.986 4.527 -0.000 0.000 0.348 226 F C -0.611 175.288 175.800 0.166 0.000 1.124 226 F CA -0.674 57.346 58.000 0.034 0.000 1.008 226 F CB 1.355 40.302 39.000 -0.089 0.000 1.139 226 F HN 0.344 nan 8.300 nan 0.000 0.452 227 W N 6.409 127.773 121.300 0.107 0.000 2.282 227 W HA 0.543 5.203 4.660 -0.000 0.000 0.322 227 W C -1.393 175.092 176.519 -0.056 0.000 1.011 227 W CA -0.969 56.478 57.345 0.171 0.000 1.392 227 W CB 0.486 30.134 29.460 0.313 0.000 1.215 227 W HN 0.292 nan 8.180 nan 0.000 0.394 228 F N 4.814 124.664 119.950 -0.166 0.000 2.399 228 F HA 0.238 4.765 4.527 -0.000 0.000 0.342 228 F C 0.753 176.248 175.800 -0.508 0.000 1.106 228 F CA 0.372 58.237 58.000 -0.225 0.000 1.196 228 F CB 0.768 39.669 39.000 -0.164 0.000 1.163 228 F HN 0.168 nan 8.300 nan 0.000 0.547 229 D N -0.033 120.216 120.400 -0.250 0.000 2.552 229 D HA 0.430 5.070 4.640 -0.000 0.000 0.239 229 D C 0.121 176.248 176.300 -0.289 0.000 1.139 229 D CA -0.025 53.837 54.000 -0.231 0.000 0.914 229 D CB 1.956 42.668 40.800 -0.147 0.000 1.461 229 D HN 0.686 nan 8.370 nan 0.000 0.462 230 G N 0.821 109.242 108.800 -0.633 0.000 2.295 230 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.287 230 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.287 230 G C 0.535 174.832 174.900 -1.005 0.000 1.055 230 G CA 1.003 45.246 45.100 -1.428 0.000 0.922 230 G HN 0.671 nan 8.290 nan 0.000 0.503 231 T N -3.690 110.447 114.554 -0.696 0.000 3.174 231 T HA 0.304 4.654 4.350 -0.000 0.000 0.269 231 T C 1.422 176.022 174.700 -0.166 0.000 1.017 231 T CA 0.645 62.557 62.100 -0.313 0.000 0.899 231 T CB -0.346 68.436 68.868 -0.143 0.000 1.077 231 T HN 0.925 nan 8.240 nan 0.000 0.552 232 W N 0.571 121.904 121.300 0.055 0.000 3.139 232 W HA 0.458 5.117 4.660 -0.000 0.000 0.260 232 W C -0.529 176.029 176.519 0.065 0.000 1.312 232 W CA -1.081 56.302 57.345 0.062 0.000 1.606 232 W CB -0.460 29.057 29.460 0.095 0.000 1.118 232 W HN -0.070 nan 8.180 nan 0.000 0.675 233 D N 0.910 121.391 120.400 0.134 0.000 2.368 233 D HA 0.168 4.808 4.640 -0.000 0.000 0.240 233 D C 1.508 177.827 176.300 0.032 0.000 1.169 233 D CA 0.758 54.858 54.000 0.166 0.000 0.906 233 D CB 1.410 42.281 40.800 0.117 0.000 1.187 233 D HN 0.068 nan 8.370 nan 0.000 0.435 234 A N 1.115 123.935 122.820 -0.001 0.000 1.969 234 A HA -0.161 4.158 4.320 -0.000 0.000 0.218 234 A C 2.073 179.546 177.584 -0.186 0.000 1.169 234 A CA 1.802 53.802 52.037 -0.061 0.000 0.635 234 A CB -0.545 18.427 19.000 -0.046 0.000 0.810 234 A HN 0.555 nan 8.150 nan 0.000 0.445 235 S N -0.070 115.407 115.700 -0.372 0.000 2.383 235 S HA -0.152 4.318 4.470 -0.000 0.000 0.229 235 S C 1.704 176.006 174.600 -0.498 0.000 1.030 235 S CA 1.559 59.320 58.200 -0.731 0.000 1.002 235 S CB -0.940 61.322 63.200 -1.564 0.000 0.829 235 S HN 0.274 nan 8.310 nan 0.000 0.467 236 V N 2.105 121.873 119.914 -0.243 0.000 2.379 236 V HA -0.068 4.052 4.120 -0.000 0.000 0.245 236 V C 2.618 178.678 176.094 -0.057 0.000 1.044 236 V CA 1.713 63.979 62.300 -0.057 0.000 1.036 236 V CB -0.679 31.133 31.823 -0.019 0.000 0.664 236 V HN 0.430 nan 8.190 nan 0.000 0.453 237 K N 0.202 120.570 120.400 -0.053 0.000 2.097 237 K HA -0.153 4.166 4.320 -0.000 0.000 0.206 237 K C 2.137 178.727 176.600 -0.016 0.000 1.049 237 K CA 1.271 57.545 56.287 -0.021 0.000 0.933 237 K CB -0.177 32.324 32.500 0.002 0.000 0.717 237 K HN 0.364 nan 8.250 nan 0.000 0.442 238 K N 0.405 120.780 120.400 -0.041 0.000 2.442 238 K HA -0.022 4.298 4.320 -0.000 0.000 0.198 238 K C 0.394 177.028 176.600 0.056 0.000 1.042 238 K CA 0.585 56.868 56.287 -0.006 0.000 0.958 238 K CB 0.104 32.574 32.500 -0.050 0.000 0.766 238 K HN 0.164 nan 8.250 nan 0.000 0.474 239 N N 0.331 119.041 118.700 0.017 0.000 2.644 239 N HA 0.060 4.800 4.740 -0.000 0.000 0.313 239 N C 0.687 176.036 175.510 -0.268 0.000 1.863 239 N CA -0.037 53.007 53.050 -0.010 0.000 0.918 239 N CB 1.454 39.966 38.487 0.041 0.000 1.320 239 N HN 0.140 nan 8.380 nan 0.000 0.490 240 G N 0.936 109.660 108.800 -0.126 0.000 2.442 240 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.219 240 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.219 240 G C 1.433 176.087 174.900 -0.409 0.000 1.141 240 G CA 0.433 45.431 45.100 -0.170 0.000 0.763 240 G HN 0.650 nan 8.290 nan 0.000 0.554 241 W N -0.019 120.924 121.300 -0.594 0.000 2.308 241 W HA -0.190 4.470 4.660 -0.000 0.000 0.301 241 W C 2.009 178.241 176.519 -0.479 0.000 1.220 241 W CA 0.909 57.510 57.345 -1.241 0.000 1.240 241 W CB -1.131 27.698 29.460 -1.051 0.000 1.142 241 W HN 0.312 nan 8.180 nan 0.000 0.521 242 W N 3.782 123.958 121.300 -1.874 0.000 2.418 242 W HA -0.176 4.483 4.660 -0.000 0.000 0.292 242 W C 3.044 179.124 176.519 -0.731 0.000 1.213 242 W CA 3.656 60.005 57.345 -1.660 0.000 1.283 242 W CB -0.549 27.892 29.460 -1.698 0.000 1.119 242 W HN -0.011 nan 8.180 nan 0.000 0.542 243 T N -1.191 113.042 114.554 -0.536 0.000 2.746 243 T HA -0.182 4.167 4.350 -0.000 0.000 0.267 243 T C 1.912 176.213 174.700 -0.665 0.000 1.039 243 T CA 1.921 63.645 62.100 -0.626 0.000 1.142 243 T CB -0.966 67.703 68.868 -0.331 0.000 0.866 243 T HN 0.146 nan 8.240 nan 0.000 0.444 244 A N 1.363 123.918 122.820 -0.442 0.000 1.898 244 A HA -0.083 4.237 4.320 -0.000 0.000 0.216 244 A C 2.237 179.646 177.584 -0.291 0.000 1.181 244 A CA 2.084 53.963 52.037 -0.264 0.000 0.620 244 A CB -1.297 17.703 19.000 0.000 0.000 0.819 244 A HN 0.815 nan 8.150 nan 0.000 0.442 245 H N 0.233 119.046 119.070 -0.429 0.000 2.353 245 H HA 0.031 4.587 4.556 -0.000 0.000 0.300 245 H C 2.102 177.085 175.328 -0.575 0.000 1.090 245 H CA 1.979 57.801 56.048 -0.376 0.000 1.327 245 H CB -0.406 29.212 29.762 -0.241 0.000 1.383 245 H HN 0.355 nan 8.280 nan 0.000 0.508 246 A N 0.695 122.796 122.820 -1.198 0.000 1.883 246 A HA -0.254 4.066 4.320 -0.000 0.000 0.217 246 A C 2.415 179.503 177.584 -0.828 0.000 1.186 246 A CA 1.962 53.258 52.037 -1.236 0.000 0.624 246 A CB -0.887 17.095 19.000 -1.696 0.000 0.822 246 A HN 0.733 nan 8.150 nan 0.000 0.444 247 E N -0.947 118.838 120.200 -0.691 0.000 2.038 247 E HA -0.324 4.025 4.350 -0.000 0.000 0.195 247 E C 2.224 178.615 176.600 -0.349 0.000 1.000 247 E CA 1.722 57.850 56.400 -0.453 0.000 0.803 247 E CB -0.212 29.270 29.700 -0.364 0.000 0.750 247 E HN 0.566 nan 8.360 nan 0.000 0.448 248 Q N 0.702 120.313 119.800 -0.314 0.000 2.050 248 Q HA -0.203 4.136 4.340 -0.000 0.000 0.202 248 Q C 2.229 178.086 176.000 -0.238 0.000 0.980 248 Q CA 2.393 58.069 55.803 -0.212 0.000 0.840 248 Q CB -0.437 28.223 28.738 -0.130 0.000 0.898 248 Q HN 0.506 nan 8.270 nan 0.000 0.424 249 M N -0.845 118.541 119.600 -0.357 0.000 2.108 249 M HA -0.192 4.288 4.480 -0.000 0.000 0.261 249 M C 1.617 177.739 176.300 -0.297 0.000 1.066 249 M CA 1.648 56.745 55.300 -0.338 0.000 1.107 249 M CB -0.135 32.146 32.600 -0.532 0.000 1.356 249 M HN 0.356 nan 8.290 nan 0.000 0.406 250 L N 0.166 121.168 121.223 -0.368 0.000 2.093 250 L HA -0.174 4.166 4.340 -0.000 0.000 0.208 250 L C 2.462 179.216 176.870 -0.193 0.000 1.085 250 L CA 1.301 55.938 54.840 -0.338 0.000 0.755 250 L CB -0.557 41.203 42.059 -0.499 0.000 0.904 250 L HN 0.325 nan 8.230 nan 0.000 0.435 251 K N -0.031 120.266 120.400 -0.170 0.000 2.211 251 K HA -0.161 4.158 4.320 -0.000 0.000 0.203 251 K C 1.879 178.431 176.600 -0.081 0.000 1.050 251 K CA 1.089 57.314 56.287 -0.103 0.000 0.945 251 K CB -0.003 32.437 32.500 -0.099 0.000 0.732 251 K HN 0.385 nan 8.250 nan 0.000 0.451 252 E N 0.586 120.729 120.200 -0.096 0.000 2.152 252 E HA -0.094 4.256 4.350 -0.000 0.000 0.192 252 E C 1.806 178.371 176.600 -0.059 0.000 0.983 252 E CA 0.657 57.015 56.400 -0.070 0.000 0.818 252 E CB 0.106 29.764 29.700 -0.071 0.000 0.758 252 E HN 0.237 nan 8.360 nan 0.000 0.467 253 L N 0.155 121.334 121.223 -0.074 0.000 2.270 253 L HA 0.033 4.373 4.340 -0.000 0.000 0.210 253 L C 0.317 177.175 176.870 -0.020 0.000 1.104 253 L CA 0.322 55.132 54.840 -0.050 0.000 0.804 253 L CB 0.665 42.682 42.059 -0.070 0.000 0.937 253 L HN -0.106 nan 8.230 nan 0.000 0.450 254 V N 0.497 120.401 119.914 -0.017 0.000 2.439 254 V HA 0.277 4.396 4.120 -0.000 0.000 0.277 254 V C -2.420 173.672 176.094 -0.004 0.000 1.008 254 V CA -1.473 60.832 62.300 0.009 0.000 0.846 254 V CB 1.140 32.996 31.823 0.056 0.000 1.031 254 V HN -0.069 nan 8.190 nan 0.000 0.441 255 P HA 0.198 nan 4.420 nan 0.000 0.261 255 P C 1.148 178.442 177.300 -0.010 0.000 1.183 255 P CA 1.504 64.597 63.100 -0.011 0.000 0.761 255 P CB 0.658 32.353 31.700 -0.008 0.000 0.785 256 G N 1.734 110.525 108.800 -0.015 0.000 2.184 256 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.264 256 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.264 256 G C 0.326 175.213 174.900 -0.022 0.000 0.975 256 G CA 0.025 45.115 45.100 -0.017 0.000 0.642 256 G HN 0.660 nan 8.290 nan 0.000 0.536 257 V N 0.998 120.905 119.914 -0.012 0.000 2.901 257 V HA 0.488 4.608 4.120 -0.000 0.000 0.307 257 V C 0.980 177.066 176.094 -0.014 0.000 1.084 257 V CA 0.750 63.051 62.300 0.001 0.000 1.184 257 V CB 1.073 32.936 31.823 0.067 0.000 0.941 257 V HN 1.547 nan 8.190 nan 0.000 0.493 258 A N 7.635 130.439 122.820 -0.026 0.000 2.303 258 A HA 0.786 5.106 4.320 -0.000 0.000 0.317 258 A C -0.661 177.005 177.584 0.136 0.000 1.149 258 A CA -0.638 51.381 52.037 -0.029 0.000 0.822 258 A CB 0.738 19.584 19.000 -0.258 0.000 1.131 258 A HN 0.678 nan 8.150 nan 0.000 0.493 259 I N 2.982 123.629 120.570 0.129 0.000 2.499 259 I HA 0.210 4.380 4.170 -0.000 0.000 0.288 259 I C -0.673 175.366 176.117 -0.130 0.000 1.048 259 I CA -0.695 60.663 61.300 0.096 0.000 1.062 259 I CB 1.757 39.747 38.000 -0.018 0.000 1.238 259 I HN 0.909 nan 8.210 nan 0.000 0.426 260 N N 3.817 122.386 118.700 -0.219 0.000 2.467 260 N HA 0.050 4.789 4.740 -0.000 0.000 0.262 260 N C 0.891 176.092 175.510 -0.516 0.000 1.234 260 N CA -0.222 52.385 53.050 -0.739 0.000 0.952 260 N CB 0.879 38.970 38.487 -0.660 0.000 1.158 260 N HN 0.580 nan 8.380 nan 0.000 0.463 261 S N 0.477 115.868 115.700 -0.515 0.000 2.419 261 S HA -0.200 4.270 4.470 -0.000 0.000 0.233 261 S C 1.715 176.009 174.600 -0.511 0.000 1.016 261 S CA 0.745 58.707 58.200 -0.395 0.000 0.974 261 S CB -0.363 62.673 63.200 -0.273 0.000 0.786 261 S HN 0.719 nan 8.310 nan 0.000 0.492 262 R N 0.513 120.704 120.500 -0.515 0.000 2.152 262 R HA -0.018 4.321 4.340 -0.000 0.000 0.232 262 R C 2.262 178.281 176.300 -0.469 0.000 1.117 262 R CA 1.170 56.888 56.100 -0.637 0.000 0.981 262 R CB -0.522 29.527 30.300 -0.417 0.000 0.870 262 R HN 0.480 nan 8.270 nan 0.000 0.451 263 L N 0.987 121.976 121.223 -0.390 0.000 2.081 263 L HA -0.131 4.208 4.340 -0.000 0.000 0.212 263 L C 0.243 176.884 176.870 -0.382 0.000 1.080 263 L CA 1.729 56.318 54.840 -0.418 0.000 0.754 263 L CB -0.204 41.467 42.059 -0.646 0.000 0.893 263 L HN 0.025 nan 8.230 nan 0.000 0.433 264 R N 0.649 120.920 120.500 -0.382 0.000 2.297 264 R HA 0.611 4.950 4.340 -0.000 0.000 0.308 264 R C -0.515 175.653 176.300 -0.219 0.000 1.029 264 R CA 0.335 56.251 56.100 -0.306 0.000 0.929 264 R CB 0.969 31.091 30.300 -0.297 0.000 1.046 264 R HN 0.311 nan 8.270 nan 0.000 0.461 265 A N 2.791 125.519 122.820 -0.154 0.000 2.365 265 A HA 0.384 4.704 4.320 -0.000 0.000 0.318 265 A C -0.366 177.200 177.584 -0.029 0.000 1.091 265 A CA -0.851 51.140 52.037 -0.077 0.000 0.763 265 A CB 1.200 20.166 19.000 -0.056 0.000 1.248 265 A HN 0.747 nan 8.150 nan 0.000 0.442 266 D N 0.750 121.162 120.400 0.020 0.000 2.511 266 D HA 0.161 4.801 4.640 -0.000 0.000 0.276 266 D C -0.050 176.330 176.300 0.132 0.000 1.220 266 D CA -0.207 53.844 54.000 0.086 0.000 1.077 266 D CB 0.130 40.970 40.800 0.067 0.000 1.126 266 D HN 0.328 nan 8.370 nan 0.000 0.583 267 D N -0.715 119.800 120.400 0.192 0.000 2.172 267 D HA -0.157 4.483 4.640 -0.000 0.000 0.196 267 D C 1.254 177.634 176.300 0.134 0.000 0.999 267 D CA 1.423 55.555 54.000 0.220 0.000 0.856 267 D CB 0.003 40.904 40.800 0.168 0.000 0.934 267 D HN 0.309 nan 8.370 nan 0.000 0.453 268 K N -0.586 119.868 120.400 0.091 0.000 2.404 268 K HA 0.273 4.593 4.320 -0.000 0.000 0.194 268 K C 1.291 177.924 176.600 0.054 0.000 1.023 268 K CA 0.542 56.867 56.287 0.065 0.000 1.094 268 K CB 0.531 33.062 32.500 0.051 0.000 0.841 268 K HN 0.215 nan 8.250 nan 0.000 0.523 269 G N 1.794 110.627 108.800 0.054 0.000 2.148 269 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.254 269 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.254 269 G C -0.164 174.760 174.900 0.040 0.000 0.981 269 G CA 0.072 45.194 45.100 0.038 0.000 0.670 269 G HN 0.170 nan 8.290 nan 0.000 0.528 270 K N 0.780 121.208 120.400 0.045 0.000 2.322 270 K HA 0.595 4.915 4.320 -0.000 0.000 0.283 270 K C 0.964 177.592 176.600 0.046 0.000 1.042 270 K CA -0.088 56.232 56.287 0.055 0.000 0.958 270 K CB 0.471 33.007 32.500 0.061 0.000 0.984 270 K HN 0.463 nan 8.250 nan 0.000 0.473 271 R N 1.815 122.358 120.500 0.071 0.000 2.720 271 R HA 0.376 4.716 4.340 -0.000 0.000 0.272 271 R C 0.371 176.748 176.300 0.129 0.000 0.991 271 R CA -0.732 55.389 56.100 0.034 0.000 1.010 271 R CB 1.169 31.497 30.300 0.046 0.000 1.141 271 R HN 0.790 nan 8.270 nan 0.000 0.494 272 H N -0.039 118.987 119.070 -0.073 0.000 4.891 272 H HA -0.256 4.300 4.556 -0.000 0.000 0.059 272 H C -0.406 174.701 175.328 -0.369 0.000 0.587 272 H CA 2.142 58.078 56.048 -0.187 0.000 0.970 272 H CB -0.975 28.770 29.762 -0.027 0.000 0.535 272 H HN 0.393 nan 8.280 nan 0.000 0.802 273 F N 3.380 123.328 119.950 -0.002 0.000 2.436 273 F HA 0.284 4.811 4.527 -0.000 0.000 0.340 273 F C 0.833 176.608 175.800 -0.042 0.000 1.113 273 F CA -0.575 57.379 58.000 -0.077 0.000 1.022 273 F CB 1.171 40.102 39.000 -0.115 0.000 1.128 273 F HN 0.202 nan 8.300 nan 0.000 0.466 274 D N 0.274 120.733 120.400 0.099 0.000 2.414 274 D HA 0.064 4.704 4.640 -0.000 0.000 0.259 274 D C 0.922 177.268 176.300 0.076 0.000 1.269 274 D CA -0.415 53.623 54.000 0.063 0.000 1.028 274 D CB 0.207 41.024 40.800 0.028 0.000 1.093 274 D HN 0.331 nan 8.370 nan 0.000 0.545 275 S N -1.027 114.706 115.700 0.054 0.000 2.474 275 S HA -0.075 4.395 4.470 -0.000 0.000 0.235 275 S C 0.982 175.606 174.600 0.040 0.000 0.997 275 S CA 0.334 58.561 58.200 0.045 0.000 0.949 275 S CB -0.421 62.801 63.200 0.037 0.000 0.766 275 S HN 0.431 nan 8.310 nan 0.000 0.517 276 N N 0.775 119.501 118.700 0.044 0.000 2.270 276 N HA 0.151 4.891 4.740 -0.000 0.000 0.198 276 N C 1.060 176.607 175.510 0.061 0.000 1.117 276 N CA 0.605 53.681 53.050 0.044 0.000 0.845 276 N CB 0.496 39.005 38.487 0.036 0.000 0.980 276 N HN 0.447 nan 8.380 nan 0.000 0.486 277 G N 1.427 110.276 108.800 0.081 0.000 2.176 277 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.252 277 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.252 277 G C -0.056 174.963 174.900 0.199 0.000 1.024 277 G CA -0.094 45.071 45.100 0.109 0.000 0.755 277 G HN 0.326 nan 8.290 nan 0.000 0.507 278 R N -0.742 119.854 120.500 0.160 0.000 2.346 278 R HA 0.556 4.895 4.340 -0.000 0.000 0.311 278 R C 0.244 176.544 176.300 0.000 0.000 0.983 278 R CA -1.032 55.137 56.100 0.115 0.000 0.880 278 R CB 1.534 31.868 30.300 0.055 0.000 1.100 278 R HN 0.220 nan 8.270 nan 0.000 0.453 279 L N 3.689 124.811 121.223 -0.168 0.000 2.455 279 L HA 0.157 4.497 4.340 -0.000 0.000 0.272 279 L C -0.368 176.272 176.870 -0.383 0.000 1.174 279 L CA 0.883 55.330 54.840 -0.655 0.000 0.869 279 L CB 0.426 41.996 42.059 -0.814 0.000 1.130 279 L HN 0.554 nan 8.230 nan 0.000 0.474 280 M N 4.215 123.571 119.600 -0.407 0.000 2.359 280 M HA 0.601 5.081 4.480 -0.000 0.000 0.322 280 M C 0.904 177.023 176.300 -0.302 0.000 1.166 280 M CA 0.150 55.285 55.300 -0.275 0.000 1.067 280 M CB 1.217 33.680 32.600 -0.228 0.000 1.523 280 M HN 0.920 nan 8.290 nan 0.000 0.467 281 G N 1.175 109.829 108.800 -0.244 0.000 2.750 281 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.228 281 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.228 281 G C -0.351 174.445 174.900 -0.173 0.000 1.367 281 G CA -0.163 44.793 45.100 -0.240 0.000 0.871 281 G HN 0.801 nan 8.290 nan 0.000 0.560 282 D N -0.455 119.868 120.400 -0.128 0.000 2.367 282 D HA 0.238 4.877 4.640 -0.000 0.000 0.207 282 D C 0.717 177.103 176.300 0.144 0.000 1.034 282 D CA 1.939 55.938 54.000 -0.001 0.000 0.861 282 D CB 0.368 41.176 40.800 0.013 0.000 0.943 282 D HN 0.683 nan 8.370 nan 0.000 0.515 283 Y N -1.624 118.651 120.300 -0.041 0.000 2.592 283 Y HA 0.420 4.969 4.550 -0.000 0.000 0.334 283 Y C -0.734 175.262 175.900 0.160 0.000 1.136 283 Y CA -1.348 56.822 58.100 0.115 0.000 1.042 283 Y CB 1.006 39.556 38.460 0.150 0.000 1.325 283 Y HN -0.391 nan 8.280 nan 0.000 0.457 284 E N 1.530 121.952 120.200 0.369 0.000 2.331 284 E HA 0.341 4.691 4.350 -0.000 0.000 0.272 284 E C -0.450 176.473 176.600 0.537 0.000 1.036 284 E CA 0.389 56.941 56.400 0.254 0.000 0.864 284 E CB 1.409 31.263 29.700 0.257 0.000 1.035 284 E HN 0.819 nan 8.360 nan 0.000 0.408 285 S N 1.659 117.598 115.700 0.399 0.000 2.941 285 S HA 0.272 4.742 4.470 -0.000 0.000 0.248 285 S C 0.746 175.632 174.600 0.477 0.000 0.962 285 S CA -0.175 58.364 58.200 0.565 0.000 1.092 285 S CB 0.387 63.829 63.200 0.403 0.000 1.113 285 S HN 0.444 nan 8.310 nan 0.000 0.512 286 G N 0.260 109.201 108.800 0.235 0.000 2.838 286 G HA2 0.170 4.130 3.960 -0.000 0.000 0.210 286 G HA3 0.170 4.130 3.960 -0.000 0.000 0.210 286 G C -0.041 174.878 174.900 0.031 0.000 1.153 286 G CA -0.187 44.902 45.100 -0.017 0.000 0.778 286 G HN 0.583 nan 8.290 nan 0.000 0.539 287 Y N 1.433 121.935 120.300 0.338 0.000 2.594 287 Y HA 0.332 4.882 4.550 -0.000 0.000 0.344 287 Y C 0.442 176.566 175.900 0.375 0.000 1.185 287 Y CA -0.289 57.993 58.100 0.303 0.000 1.565 287 Y CB 0.380 39.026 38.460 0.311 0.000 1.415 287 Y HN 0.076 nan 8.280 nan 0.000 0.488 288 E N 3.722 124.180 120.200 0.431 0.000 2.141 288 E HA 0.329 4.679 4.350 -0.000 0.000 0.259 288 E C -0.184 176.638 176.600 0.369 0.000 0.883 288 E CA -0.643 56.042 56.400 0.476 0.000 0.744 288 E CB 0.360 30.354 29.700 0.489 0.000 1.150 288 E HN 0.632 nan 8.360 nan 0.000 0.420 289 R N 2.264 122.952 120.500 0.313 0.000 3.641 289 R HA -0.226 4.113 4.340 -0.000 0.000 0.286 289 R C -0.590 175.786 176.300 0.127 0.000 1.153 289 R CA 1.377 57.565 56.100 0.146 0.000 0.775 289 R CB -1.808 28.549 30.300 0.094 0.000 1.215 289 R HN 0.689 nan 8.270 nan 0.000 0.474 290 R N -1.023 119.589 120.500 0.187 0.000 2.634 290 R HA 0.640 4.980 4.340 -0.000 0.000 0.263 290 R C -1.331 175.115 176.300 0.244 0.000 1.060 290 R CA -1.161 55.046 56.100 0.178 0.000 0.898 290 R CB 1.391 31.803 30.300 0.187 0.000 1.253 290 R HN -0.009 nan 8.270 nan 0.000 0.461 291 L N 1.446 122.721 121.223 0.087 0.000 2.354 291 L HA 0.658 4.998 4.340 -0.000 0.000 0.264 291 L C -2.199 174.538 176.870 -0.222 0.000 1.008 291 L CA -2.451 52.282 54.840 -0.179 0.000 0.819 291 L CB 2.742 44.491 42.059 -0.517 0.000 1.339 291 L HN 0.577 nan 8.230 nan 0.000 0.420 292 P HA -0.007 nan 4.420 nan 0.000 0.271 292 P C -1.184 176.133 177.300 0.029 0.000 1.218 292 P CA -0.179 62.725 63.100 -0.327 0.000 0.780 292 P CB 0.733 32.030 31.700 -0.672 0.000 0.901 293 D N 3.221 123.651 120.400 0.050 0.000 2.348 293 D HA 0.049 4.689 4.640 -0.000 0.000 0.253 293 D C -1.410 174.921 176.300 0.051 0.000 1.161 293 D CA -1.723 52.323 54.000 0.078 0.000 0.876 293 D CB 1.060 41.885 40.800 0.042 0.000 1.160 293 D HN 0.150 nan 8.370 nan 0.000 0.459 294 P HA -0.055 nan 4.420 nan 0.000 0.230 294 P C 1.203 178.514 177.300 0.019 0.000 1.158 294 P CA 0.306 63.420 63.100 0.023 0.000 0.769 294 P CB 0.582 32.254 31.700 -0.047 0.000 0.807 295 V N -0.087 119.828 119.914 0.001 0.000 2.788 295 V HA 0.067 4.187 4.120 -0.000 0.000 0.241 295 V C 2.152 178.245 176.094 -0.001 0.000 1.083 295 V CA 1.302 63.604 62.300 0.003 0.000 1.103 295 V CB -0.452 31.365 31.823 -0.010 0.000 0.800 295 V HN 0.048 nan 8.190 nan 0.000 0.476 296 K N -0.150 120.247 120.400 -0.005 0.000 2.356 296 K HA 0.087 4.406 4.320 -0.000 0.000 0.195 296 K C 0.154 176.742 176.600 -0.019 0.000 1.037 296 K CA 0.539 56.821 56.287 -0.008 0.000 1.014 296 K CB 0.251 32.751 32.500 -0.001 0.000 0.815 296 K HN 0.321 nan 8.250 nan 0.000 0.507 297 D N 1.096 121.476 120.400 -0.032 0.000 2.755 297 D HA 0.115 4.755 4.640 -0.000 0.000 0.257 297 D C 1.024 177.241 176.300 -0.138 0.000 1.291 297 D CA 0.010 53.973 54.000 -0.062 0.000 0.836 297 D CB 0.363 41.135 40.800 -0.046 0.000 1.059 297 D HN 0.037 nan 8.370 nan 0.000 0.486 298 L N 0.645 121.786 121.223 -0.136 0.000 2.353 298 L HA -0.160 4.180 4.340 -0.000 0.000 0.220 298 L C 2.508 179.191 176.870 -0.311 0.000 1.133 298 L CA 0.857 55.561 54.840 -0.227 0.000 0.798 298 L CB -0.269 41.694 42.059 -0.160 0.000 0.922 298 L HN 0.129 nan 8.230 nan 0.000 0.445 299 K N 0.673 120.917 120.400 -0.260 0.000 2.127 299 K HA -0.202 4.118 4.320 -0.000 0.000 0.208 299 K C 1.792 177.895 176.600 -0.829 0.000 1.047 299 K CA 2.054 58.126 56.287 -0.358 0.000 0.927 299 K CB -1.041 31.364 32.500 -0.158 0.000 0.716 299 K HN 0.329 nan 8.250 nan 0.000 0.450 300 V N 0.577 120.025 119.914 -0.776 0.000 2.828 300 V HA -0.200 3.920 4.120 -0.000 0.000 0.260 300 V C 2.407 177.992 176.094 -0.847 0.000 1.101 300 V CA 2.027 63.657 62.300 -1.116 0.000 1.123 300 V CB -1.556 29.758 31.823 -0.848 0.000 0.704 300 V HN 0.617 nan 8.190 nan 0.000 0.493 301 T N -1.977 112.251 114.554 -0.544 0.000 3.113 301 T HA -0.098 4.251 4.350 -0.000 0.000 0.263 301 T C 1.654 176.216 174.700 -0.230 0.000 1.143 301 T CA 1.356 63.269 62.100 -0.310 0.000 1.090 301 T CB -0.448 68.081 68.868 -0.566 0.000 0.922 301 T HN 0.657 nan 8.240 nan 0.000 0.521 302 Q N 0.069 119.622 119.800 -0.411 0.000 2.424 302 Q HA 0.206 4.546 4.340 -0.000 0.000 0.204 302 Q C -0.238 175.826 176.000 0.107 0.000 0.933 302 Q CA 0.068 55.790 55.803 -0.135 0.000 0.929 302 Q CB 0.101 28.788 28.738 -0.084 0.000 1.037 302 Q HN 0.919 nan 8.270 nan 0.000 0.511 303 W N -0.997 120.451 121.300 0.248 0.000 3.031 303 W HA 0.509 5.169 4.660 -0.000 0.000 0.337 303 W C -1.119 175.639 176.519 0.399 0.000 1.187 303 W CA -1.332 56.179 57.345 0.276 0.000 1.166 303 W CB 0.522 30.138 29.460 0.261 0.000 1.437 303 W HN -0.318 nan 8.180 nan 0.000 0.551 304 D N 2.332 123.097 120.400 0.608 0.000 2.399 304 D HA 0.154 4.794 4.640 -0.000 0.000 0.241 304 D C -0.036 176.771 176.300 0.846 0.000 1.133 304 D CA 0.890 55.212 54.000 0.536 0.000 0.890 304 D CB 0.561 41.563 40.800 0.337 0.000 1.201 304 D HN 0.593 nan 8.370 nan 0.000 0.432 305 W N 0.456 122.086 121.300 0.551 0.000 3.059 305 W HA 0.502 5.161 4.660 -0.000 0.000 0.329 305 W C -1.553 175.322 176.519 0.593 0.000 1.246 305 W CA -0.812 56.929 57.345 0.660 0.000 1.190 305 W CB 1.051 30.929 29.460 0.698 0.000 1.423 305 W HN 0.289 nan 8.180 nan 0.000 0.571 306 E N 1.453 122.202 120.200 0.916 0.000 2.278 306 E HA 0.580 4.930 4.350 -0.000 0.000 0.272 306 E C -1.323 175.745 176.600 0.781 0.000 0.890 306 E CA -0.446 56.330 56.400 0.626 0.000 0.770 306 E CB 2.311 32.440 29.700 0.715 0.000 1.212 306 E HN 0.650 nan 8.360 nan 0.000 0.415 307 A N 2.473 125.628 122.820 0.559 0.000 2.306 307 A HA 0.746 5.066 4.320 -0.000 0.000 0.330 307 A C -0.342 177.512 177.584 0.451 0.000 1.146 307 A CA -0.546 51.848 52.037 0.596 0.000 0.827 307 A CB 0.550 19.875 19.000 0.542 0.000 1.178 307 A HN 0.771 nan 8.150 nan 0.000 0.490 308 C N 0.296 119.893 119.300 0.495 0.000 2.889 308 C HA 0.954 5.414 4.460 -0.000 0.000 0.307 308 C C -0.416 174.826 174.990 0.421 0.000 1.251 308 C CA -0.827 58.481 59.018 0.484 0.000 1.593 308 C CB 0.419 28.535 27.740 0.626 0.000 2.104 308 C HN 1.166 nan 8.230 nan 0.000 0.476 309 M N 0.948 120.703 119.600 0.260 0.000 2.520 309 M HA 0.710 5.190 4.480 -0.000 0.000 0.280 309 M C -0.519 175.536 176.300 -0.408 0.000 1.232 309 M CA -0.195 55.075 55.300 -0.051 0.000 0.892 309 M CB 2.015 34.581 32.600 -0.057 0.000 1.728 309 M HN 0.832 nan 8.290 nan 0.000 0.475 310 T N -0.945 113.204 114.554 -0.675 0.000 2.934 310 T HA 0.609 4.959 4.350 -0.000 0.000 0.283 310 T C 0.760 175.137 174.700 -0.538 0.000 1.005 310 T CA -0.837 60.790 62.100 -0.788 0.000 1.041 310 T CB 1.575 69.820 68.868 -1.038 0.000 1.042 310 T HN 0.707 nan 8.240 nan 0.000 0.505 311 I N 0.744 120.974 120.570 -0.568 0.000 2.270 311 I HA 0.130 4.300 4.170 -0.000 0.000 0.239 311 I C -1.524 174.193 176.117 -0.666 0.000 1.080 311 I CA -0.439 60.539 61.300 -0.536 0.000 1.383 311 I CB -0.866 36.852 38.000 -0.469 0.000 1.097 311 I HN 0.454 nan 8.210 nan 0.000 0.420 312 P HA -0.056 nan 4.420 nan 0.000 0.288 312 P C 0.344 177.315 177.300 -0.549 0.000 1.291 312 P CA 0.147 62.737 63.100 -0.850 0.000 0.766 312 P CB 0.356 31.370 31.700 -1.143 0.000 1.242 313 E N -0.259 119.696 120.200 -0.409 0.000 2.072 313 E HA -0.150 4.199 4.350 -0.000 0.000 0.190 313 E C 0.426 176.844 176.600 -0.304 0.000 0.982 313 E CA 1.344 57.581 56.400 -0.272 0.000 0.803 313 E CB -0.270 29.328 29.700 -0.171 0.000 0.755 313 E HN 0.215 nan 8.360 nan 0.000 0.453 314 N N 0.357 118.854 118.700 -0.339 0.000 2.884 314 N HA 0.078 4.818 4.740 -0.000 0.000 0.211 314 N C -1.970 173.383 175.510 -0.261 0.000 1.442 314 N CA -0.308 52.565 53.050 -0.295 0.000 0.757 314 N CB 0.552 38.966 38.487 -0.120 0.000 1.461 314 N HN 0.024 nan 8.380 nan 0.000 0.557 315 Q N 0.868 120.410 119.800 -0.429 0.000 2.274 315 Q HA 0.282 4.621 4.340 -0.000 0.000 0.268 315 Q C -0.058 175.736 176.000 -0.342 0.000 1.015 315 Q CA -0.362 55.312 55.803 -0.214 0.000 0.775 315 Q CB 1.356 30.009 28.738 -0.141 0.000 1.256 315 Q HN 0.443 nan 8.270 nan 0.000 0.442 316 W N 1.608 122.816 121.300 -0.154 0.000 2.780 316 W HA 0.257 4.917 4.660 -0.000 0.000 0.272 316 W C 1.351 177.788 176.519 -0.137 0.000 1.116 316 W CA 0.365 57.479 57.345 -0.386 0.000 1.600 316 W CB -0.015 28.842 29.460 -1.005 0.000 1.086 316 W HN 0.664 nan 8.180 nan 0.000 0.584 317 G N -0.102 108.785 108.800 0.144 0.000 2.636 317 G HA2 0.061 4.021 3.960 -0.000 0.000 0.246 317 G HA3 0.061 4.021 3.960 -0.000 0.000 0.246 317 G C -1.314 173.881 174.900 0.493 0.000 1.216 317 G CA -0.561 44.751 45.100 0.353 0.000 0.854 317 G HN 0.062 nan 8.290 nan 0.000 0.572 318 Y N 1.319 121.922 120.300 0.504 0.000 2.721 318 Y HA 0.137 4.687 4.550 -0.000 0.000 0.329 318 Y C 0.403 176.552 175.900 0.415 0.000 1.211 318 Y CA 0.260 58.602 58.100 0.403 0.000 1.512 318 Y CB 0.150 38.799 38.460 0.315 0.000 1.249 318 Y HN 0.506 nan 8.280 nan 0.000 0.549 319 H N 7.240 126.136 119.070 -0.291 0.000 2.547 319 H HA 0.196 4.752 4.556 -0.000 0.000 0.342 319 H C 0.455 175.430 175.328 -0.587 0.000 1.048 319 H CA -0.476 55.481 56.048 -0.151 0.000 1.204 319 H CB 1.637 31.496 29.762 0.162 0.000 1.493 319 H HN 0.919 nan 8.280 nan 0.000 0.511 320 K N 2.345 122.537 120.400 -0.347 0.000 2.209 320 K HA -0.107 4.213 4.320 -0.000 0.000 0.204 320 K C -0.114 176.514 176.600 0.046 0.000 1.048 320 K CA 1.307 57.523 56.287 -0.118 0.000 0.940 320 K CB 0.443 33.019 32.500 0.126 0.000 0.729 320 K HN 0.159 nan 8.250 nan 0.000 0.451 321 D N -0.329 120.276 120.400 0.341 0.000 2.408 321 D HA 0.092 4.732 4.640 -0.000 0.000 0.261 321 D C -0.704 175.783 176.300 0.312 0.000 1.190 321 D CA -0.771 53.403 54.000 0.289 0.000 0.910 321 D CB 0.183 41.134 40.800 0.251 0.000 1.097 321 D HN 0.145 nan 8.370 nan 0.000 0.522 322 W N 2.015 123.298 121.300 -0.029 0.000 2.961 322 W HA 0.003 4.663 4.660 -0.000 0.000 0.240 322 W C 2.113 178.568 176.519 -0.107 0.000 1.305 322 W CA 0.430 57.708 57.345 -0.112 0.000 1.465 322 W CB -0.667 28.727 29.460 -0.109 0.000 1.135 322 W HN 0.468 nan 8.180 nan 0.000 0.688 323 S N -0.932 114.845 115.700 0.127 0.000 2.561 323 S HA -0.037 4.433 4.470 -0.000 0.000 0.225 323 S C 1.526 176.128 174.600 0.003 0.000 0.977 323 S CA 0.475 58.706 58.200 0.051 0.000 0.926 323 S CB -0.515 62.718 63.200 0.054 0.000 0.769 323 S HN 0.279 nan 8.310 nan 0.000 0.533 324 L N 1.862 123.069 121.223 -0.027 0.000 2.554 324 L HA 0.213 4.553 4.340 -0.000 0.000 0.226 324 L C 1.045 177.855 176.870 -0.100 0.000 1.137 324 L CA 0.307 55.108 54.840 -0.065 0.000 0.863 324 L CB -0.595 41.410 42.059 -0.091 0.000 0.985 324 L HN 0.572 nan 8.230 nan 0.000 0.451 325 S N -2.887 112.738 115.700 -0.124 0.000 2.656 325 S HA 0.315 4.785 4.470 -0.000 0.000 0.273 325 S C -1.076 173.461 174.600 -0.105 0.000 1.168 325 S CA -0.814 57.315 58.200 -0.119 0.000 0.817 325 S CB 1.355 64.447 63.200 -0.181 0.000 1.146 325 S HN 0.026 nan 8.310 nan 0.000 0.475 326 Y N 1.390 121.585 120.300 -0.175 0.000 2.526 326 Y HA 0.492 5.042 4.550 -0.000 0.000 0.330 326 Y C -0.522 175.239 175.900 -0.231 0.000 1.156 326 Y CA 0.036 58.039 58.100 -0.161 0.000 1.419 326 Y CB 0.554 38.933 38.460 -0.135 0.000 1.250 326 Y HN 0.559 nan 8.280 nan 0.000 0.540 327 V N 7.736 127.115 119.914 -0.891 0.000 2.328 327 V HA 0.237 4.357 4.120 -0.000 0.000 0.278 327 V C -0.263 175.302 176.094 -0.881 0.000 1.021 327 V CA -1.247 60.608 62.300 -0.741 0.000 0.838 327 V CB 0.986 32.545 31.823 -0.440 0.000 0.999 327 V HN 0.688 nan 8.190 nan 0.000 0.447 328 K N 2.680 122.761 120.400 -0.533 0.000 2.414 328 K HA 0.257 4.577 4.320 -0.000 0.000 0.272 328 K C 0.767 177.244 176.600 -0.205 0.000 0.993 328 K CA -0.029 56.101 56.287 -0.261 0.000 0.964 328 K CB 0.454 32.874 32.500 -0.133 0.000 0.925 328 K HN 0.855 nan 8.250 nan 0.000 0.487 329 T N -0.512 113.990 114.554 -0.086 0.000 2.847 329 T HA 0.165 4.515 4.350 -0.000 0.000 0.279 329 T C -1.895 172.781 174.700 -0.040 0.000 0.984 329 T CA -1.884 60.188 62.100 -0.047 0.000 0.988 329 T CB 1.078 69.952 68.868 0.010 0.000 1.040 329 T HN 0.228 nan 8.240 nan 0.000 0.528 330 P HA -0.014 nan 4.420 nan 0.000 0.215 330 P C 1.649 178.915 177.300 -0.056 0.000 1.153 330 P CA 0.953 64.035 63.100 -0.029 0.000 0.853 330 P CB -0.125 31.578 31.700 0.006 0.000 0.788 331 I N -0.428 120.126 120.570 -0.026 0.000 2.208 331 I HA -0.257 3.913 4.170 -0.000 0.000 0.245 331 I C 2.257 178.353 176.117 -0.035 0.000 1.097 331 I CA 1.580 62.871 61.300 -0.016 0.000 1.363 331 I CB -0.639 37.394 38.000 0.054 0.000 1.051 331 I HN 0.018 nan 8.210 nan 0.000 0.413 332 E N 0.157 120.339 120.200 -0.031 0.000 2.118 332 E HA -0.185 4.165 4.350 -0.000 0.000 0.195 332 E C 2.280 178.816 176.600 -0.106 0.000 0.992 332 E CA 1.352 57.720 56.400 -0.053 0.000 0.804 332 E CB 0.026 29.728 29.700 0.004 0.000 0.741 332 E HN 0.333 nan 8.360 nan 0.000 0.458 333 V N 1.015 120.862 119.914 -0.112 0.000 2.379 333 V HA -0.212 3.908 4.120 -0.000 0.000 0.245 333 V C 2.172 178.161 176.094 -0.176 0.000 1.044 333 V CA 1.304 63.523 62.300 -0.135 0.000 1.036 333 V CB -0.315 31.434 31.823 -0.123 0.000 0.664 333 V HN 0.255 nan 8.190 nan 0.000 0.453 334 I N 0.316 120.761 120.570 -0.209 0.000 2.286 334 I HA -0.244 3.926 4.170 -0.000 0.000 0.248 334 I C 2.483 178.407 176.117 -0.321 0.000 1.115 334 I CA 1.808 62.916 61.300 -0.320 0.000 1.392 334 I CB -0.455 37.197 38.000 -0.579 0.000 1.065 334 I HN 0.404 nan 8.210 nan 0.000 0.418 335 D N 1.308 121.468 120.400 -0.400 0.000 2.104 335 D HA -0.215 4.425 4.640 -0.000 0.000 0.194 335 D C 2.301 178.318 176.300 -0.472 0.000 0.994 335 D CA 1.584 55.124 54.000 -0.768 0.000 0.830 335 D CB 0.078 40.506 40.800 -0.621 0.000 0.959 335 D HN 0.318 nan 8.370 nan 0.000 0.452 336 R N -0.073 120.262 120.500 -0.275 0.000 2.092 336 R HA -0.029 4.310 4.340 -0.000 0.000 0.231 336 R C 2.707 178.886 176.300 -0.202 0.000 1.119 336 R CA 0.707 56.688 56.100 -0.199 0.000 0.970 336 R CB -0.185 30.030 30.300 -0.142 0.000 0.864 336 R HN 0.298 nan 8.270 nan 0.000 0.440 337 I N 0.262 120.713 120.570 -0.197 0.000 2.127 337 I HA -0.297 3.873 4.170 -0.000 0.000 0.241 337 I C 2.217 178.228 176.117 -0.176 0.000 1.075 337 I CA 1.361 62.565 61.300 -0.159 0.000 1.334 337 I CB -0.307 37.610 38.000 -0.139 0.000 1.040 337 I HN -0.029 nan 8.210 nan 0.000 0.405 338 V N 0.067 119.839 119.914 -0.236 0.000 2.358 338 V HA -0.330 3.789 4.120 -0.000 0.000 0.246 338 V C 2.405 178.223 176.094 -0.460 0.000 1.047 338 V CA 2.210 64.367 62.300 -0.238 0.000 1.035 338 V CB -1.017 30.763 31.823 -0.073 0.000 0.658 338 V HN 0.518 nan 8.190 nan 0.000 0.452 339 H N 0.385 118.899 119.070 -0.927 0.000 2.321 339 H HA -0.259 4.297 4.556 -0.000 0.000 0.295 339 H C 2.252 177.440 175.328 -0.234 0.000 1.102 339 H CA 1.770 57.329 56.048 -0.815 0.000 1.266 339 H CB 0.043 29.484 29.762 -0.535 0.000 1.363 339 H HN 0.424 nan 8.280 nan 0.000 0.492 340 A N 0.132 122.943 122.820 -0.016 0.000 1.858 340 A HA -0.146 4.174 4.320 -0.000 0.000 0.216 340 A C 2.670 180.213 177.584 -0.068 0.000 1.190 340 A CA 1.779 53.804 52.037 -0.021 0.000 0.617 340 A CB -0.880 18.022 19.000 -0.164 0.000 0.827 340 A HN 0.337 nan 8.150 nan 0.000 0.443 341 V N 1.122 120.991 119.914 -0.075 0.000 2.407 341 V HA -0.226 3.894 4.120 -0.000 0.000 0.248 341 V C 2.902 179.049 176.094 0.088 0.000 1.055 341 V CA 2.256 64.539 62.300 -0.028 0.000 1.049 341 V CB -1.018 30.793 31.823 -0.019 0.000 0.662 341 V HN 0.814 nan 8.190 nan 0.000 0.455 342 S N -0.338 115.432 115.700 0.117 0.000 2.469 342 S HA -0.079 4.391 4.470 -0.000 0.000 0.238 342 S C 1.503 176.320 174.600 0.361 0.000 0.998 342 S CA 1.281 59.626 58.200 0.243 0.000 0.957 342 S CB -0.427 62.925 63.200 0.253 0.000 0.764 342 S HN 0.592 nan 8.310 nan 0.000 0.514 343 M N 0.897 120.698 119.600 0.336 0.000 2.576 343 M HA 0.357 4.837 4.480 -0.000 0.000 0.322 343 M C 1.033 177.576 176.300 0.406 0.000 1.184 343 M CA 0.242 55.759 55.300 0.362 0.000 0.967 343 M CB 0.772 33.602 32.600 0.384 0.000 1.372 343 M HN 0.469 nan 8.290 nan 0.000 0.509 344 G N 0.787 109.740 108.800 0.256 0.000 2.160 344 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.244 344 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.244 344 G C 0.026 174.821 174.900 -0.175 0.000 1.022 344 G CA -0.021 45.167 45.100 0.147 0.000 0.741 344 G HN 0.648 nan 8.290 nan 0.000 0.508 345 G N -1.015 107.416 108.800 -0.616 0.000 2.714 345 G HA2 0.648 4.608 3.960 -0.000 0.000 0.292 345 G HA3 0.648 4.608 3.960 -0.000 0.000 0.292 345 G C -0.582 173.892 174.900 -0.710 0.000 1.308 345 G CA -0.758 43.506 45.100 -1.395 0.000 0.964 345 G HN 0.263 nan 8.290 nan 0.000 0.484 346 N N -0.830 117.563 118.700 -0.511 0.000 2.476 346 N HA 0.705 5.445 4.740 -0.000 0.000 0.275 346 N C -0.416 175.014 175.510 -0.133 0.000 1.190 346 N CA -0.439 52.490 53.050 -0.202 0.000 0.977 346 N CB 1.694 40.133 38.487 -0.079 0.000 1.200 346 N HN 0.478 nan 8.380 nan 0.000 0.515 347 M N 0.693 120.266 119.600 -0.045 0.000 2.393 347 M HA 0.535 5.015 4.480 -0.000 0.000 0.299 347 M C -2.003 174.293 176.300 -0.007 0.000 1.103 347 M CA -0.743 54.559 55.300 0.003 0.000 0.910 347 M CB 1.683 34.259 32.600 -0.040 0.000 1.659 347 M HN 0.175 nan 8.290 nan 0.000 0.445 348 V N 5.182 125.132 119.914 0.060 0.000 2.407 348 V HA 0.572 4.692 4.120 -0.000 0.000 0.291 348 V C -0.770 175.401 176.094 0.129 0.000 1.018 348 V CA -0.914 61.398 62.300 0.021 0.000 0.842 348 V CB 1.520 33.368 31.823 0.042 0.000 0.996 348 V HN 0.700 nan 8.190 nan 0.000 0.426 349 V N 4.161 124.111 119.914 0.060 0.000 2.432 349 V HA 0.306 4.426 4.120 -0.000 0.000 0.275 349 V C 0.310 176.437 176.094 0.054 0.000 1.043 349 V CA -0.448 61.854 62.300 0.004 0.000 0.925 349 V CB 1.493 33.278 31.823 -0.063 0.000 0.985 349 V HN 0.950 nan 8.190 nan 0.000 0.466 350 N N 3.344 122.018 118.700 -0.043 0.000 2.518 350 N HA 0.510 5.250 4.740 -0.000 0.000 0.283 350 N C -1.244 174.086 175.510 -0.298 0.000 1.119 350 N CA -0.120 52.990 53.050 0.100 0.000 0.983 350 N CB 0.616 39.170 38.487 0.111 0.000 1.139 350 N HN 0.410 nan 8.380 nan 0.000 0.465 351 F N 0.158 120.287 119.950 0.298 0.000 2.551 351 F HA 0.506 5.032 4.527 -0.000 0.000 0.316 351 F C 0.890 176.913 175.800 0.371 0.000 1.089 351 F CA -0.991 57.196 58.000 0.312 0.000 0.915 351 F CB 2.444 41.627 39.000 0.304 0.000 1.186 351 F HN 0.519 nan 8.300 nan 0.000 0.456 352 G N 3.111 112.220 108.800 0.515 0.000 3.302 352 G HA2 0.547 4.507 3.960 -0.000 0.000 0.338 352 G HA3 0.547 4.507 3.960 -0.000 0.000 0.338 352 G C -3.092 172.035 174.900 0.377 0.000 1.405 352 G CA -1.626 43.770 45.100 0.494 0.000 1.090 352 G HN 0.201 nan 8.290 nan 0.000 0.482 353 P HA 0.053 nan 4.420 nan 0.000 0.269 353 P C 0.324 177.514 177.300 -0.183 0.000 1.215 353 P CA -0.022 62.801 63.100 -0.463 0.000 0.780 353 P CB 0.749 31.703 31.700 -1.243 0.000 0.898 354 Q N 0.862 120.464 119.800 -0.330 0.000 2.474 354 Q HA 0.177 4.517 4.340 -0.000 0.000 0.256 354 Q C 1.541 177.494 176.000 -0.078 0.000 1.048 354 Q CA -0.020 55.512 55.803 -0.450 0.000 0.922 354 Q CB 0.226 28.679 28.738 -0.476 0.000 1.288 354 Q HN 0.471 nan 8.270 nan 0.000 0.484 355 A N 1.992 124.728 122.820 -0.139 0.000 1.978 355 A HA -0.231 4.089 4.320 -0.000 0.000 0.220 355 A C 1.389 178.886 177.584 -0.146 0.000 1.170 355 A CA 2.071 54.065 52.037 -0.072 0.000 0.636 355 A CB -0.475 18.438 19.000 -0.146 0.000 0.810 355 A HN 0.907 nan 8.150 nan 0.000 0.448 356 D N -2.415 117.906 120.400 -0.133 0.000 2.355 356 D HA 0.247 4.887 4.640 -0.000 0.000 0.218 356 D C 1.195 177.486 176.300 -0.015 0.000 1.004 356 D CA 1.137 55.073 54.000 -0.108 0.000 0.880 356 D CB -0.488 40.253 40.800 -0.098 0.000 0.911 356 D HN 0.867 nan 8.370 nan 0.000 0.528 357 G N -0.165 108.661 108.800 0.042 0.000 2.179 357 G HA2 -0.221 3.738 3.960 -0.000 0.000 0.220 357 G HA3 -0.221 3.738 3.960 -0.000 0.000 0.220 357 G C -0.213 174.730 174.900 0.072 0.000 0.990 357 G CA 0.115 45.285 45.100 0.117 0.000 0.646 357 G HN 0.546 nan 8.290 nan 0.000 0.517 358 D N -0.576 119.769 120.400 -0.092 0.000 2.385 358 D HA 0.692 5.332 4.640 -0.000 0.000 0.254 358 D C -0.114 175.960 176.300 -0.376 0.000 1.053 358 D CA -0.681 53.252 54.000 -0.110 0.000 0.992 358 D CB 0.667 41.453 40.800 -0.022 0.000 1.145 358 D HN -0.043 nan 8.370 nan 0.000 0.523 359 F N 0.849 120.697 119.950 -0.170 0.000 2.404 359 F HA 0.323 4.849 4.527 -0.000 0.000 0.339 359 F C 1.187 176.935 175.800 -0.088 0.000 1.105 359 F CA -0.933 56.966 58.000 -0.169 0.000 1.087 359 F CB 0.899 39.765 39.000 -0.223 0.000 1.143 359 F HN 0.156 nan 8.300 nan 0.000 0.491 360 R N 3.429 123.992 120.500 0.106 0.000 2.811 360 R HA 0.106 4.446 4.340 -0.000 0.000 0.265 360 R C -2.263 174.049 176.300 0.019 0.000 1.026 360 R CA -0.951 55.166 56.100 0.028 0.000 1.142 360 R CB -0.310 29.954 30.300 -0.059 0.000 1.027 360 R HN 0.308 nan 8.270 nan 0.000 0.465 361 P HA -0.160 nan 4.420 nan 0.000 0.216 361 P C 0.445 177.747 177.300 0.002 0.000 1.150 361 P CA 1.446 64.546 63.100 -0.000 0.000 0.837 361 P CB 0.138 31.834 31.700 -0.007 0.000 0.786 362 E N -0.325 119.850 120.200 -0.042 0.000 2.110 362 E HA -0.179 4.170 4.350 -0.000 0.000 0.193 362 E C 1.943 178.602 176.600 0.098 0.000 0.988 362 E CA 1.120 57.534 56.400 0.023 0.000 0.804 362 E CB -0.585 29.124 29.700 0.015 0.000 0.745 362 E HN 0.418 nan 8.360 nan 0.000 0.458 363 E N 0.551 120.812 120.200 0.101 0.000 2.107 363 E HA -0.129 4.221 4.350 -0.000 0.000 0.191 363 E C 1.853 178.567 176.600 0.189 0.000 0.982 363 E CA 0.841 57.393 56.400 0.253 0.000 0.809 363 E CB 0.020 29.978 29.700 0.430 0.000 0.756 363 E HN 0.158 nan 8.360 nan 0.000 0.459 364 K N 0.649 121.090 120.400 0.068 0.000 2.057 364 K HA -0.097 4.222 4.320 -0.000 0.000 0.207 364 K C 2.179 178.789 176.600 0.017 0.000 1.049 364 K CA 1.066 57.343 56.287 -0.017 0.000 0.931 364 K CB -0.112 32.376 32.500 -0.020 0.000 0.714 364 K HN 0.029 nan 8.250 nan 0.000 0.440 365 A N 1.456 124.301 122.820 0.042 0.000 1.858 365 A HA -0.224 4.096 4.320 -0.000 0.000 0.216 365 A C 2.187 179.806 177.584 0.059 0.000 1.190 365 A CA 1.774 53.837 52.037 0.044 0.000 0.617 365 A CB -0.509 18.517 19.000 0.044 0.000 0.827 365 A HN 0.263 nan 8.150 nan 0.000 0.443 366 M N 0.472 120.123 119.600 0.085 0.000 2.082 366 M HA -0.115 4.365 4.480 -0.000 0.000 0.258 366 M C 2.127 178.490 176.300 0.105 0.000 1.069 366 M CA 1.952 57.303 55.300 0.085 0.000 1.102 366 M CB -0.740 31.910 32.600 0.083 0.000 1.336 366 M HN 0.386 nan 8.290 nan 0.000 0.404 367 A N -1.404 121.496 122.820 0.134 0.000 1.940 367 A HA -0.162 4.158 4.320 -0.000 0.000 0.219 367 A C 2.219 179.825 177.584 0.037 0.000 1.176 367 A CA 2.355 54.441 52.037 0.082 0.000 0.631 367 A CB -1.371 17.584 19.000 -0.076 0.000 0.814 367 A HN 0.599 nan 8.150 nan 0.000 0.446 368 T N 0.018 114.589 114.554 0.028 0.000 2.770 368 T HA 0.075 4.425 4.350 -0.000 0.000 0.263 368 T C 2.291 177.027 174.700 0.060 0.000 1.039 368 T CA 1.422 63.539 62.100 0.028 0.000 1.142 368 T CB -0.465 68.413 68.868 0.018 0.000 0.868 368 T HN 0.586 nan 8.240 nan 0.000 0.435 369 A N 1.262 124.124 122.820 0.069 0.000 1.908 369 A HA -0.064 4.256 4.320 -0.000 0.000 0.218 369 A C 2.282 179.945 177.584 0.132 0.000 1.181 369 A CA 1.339 53.432 52.037 0.093 0.000 0.627 369 A CB -0.859 18.185 19.000 0.074 0.000 0.818 369 A HN 0.526 nan 8.150 nan 0.000 0.445 370 I N -0.463 120.174 120.570 0.111 0.000 2.179 370 I HA -0.205 3.964 4.170 -0.000 0.000 0.242 370 I C 2.752 178.980 176.117 0.186 0.000 1.088 370 I CA 1.136 62.518 61.300 0.136 0.000 1.357 370 I CB -0.784 37.271 38.000 0.091 0.000 1.051 370 I HN 0.405 nan 8.210 nan 0.000 0.409 371 G N 1.092 109.968 108.800 0.127 0.000 2.469 371 G HA2 -0.258 3.701 3.960 -0.000 0.000 0.219 371 G HA3 -0.258 3.701 3.960 -0.000 0.000 0.219 371 G C 1.734 176.703 174.900 0.116 0.000 1.150 371 G CA 0.756 45.922 45.100 0.109 0.000 0.763 371 G HN 0.344 nan 8.290 nan 0.000 0.561 372 K N -0.981 119.491 120.400 0.120 0.000 2.057 372 K HA -0.114 4.205 4.320 -0.000 0.000 0.207 372 K C 2.167 178.847 176.600 0.133 0.000 1.049 372 K CA 1.167 57.512 56.287 0.098 0.000 0.931 372 K CB -0.264 32.294 32.500 0.097 0.000 0.714 372 K HN 0.465 nan 8.250 nan 0.000 0.440 373 W N 1.457 122.797 121.300 0.066 0.000 2.355 373 W HA -0.161 4.498 4.660 -0.000 0.000 0.309 373 W C 1.958 178.548 176.519 0.119 0.000 1.206 373 W CA 1.246 58.677 57.345 0.144 0.000 1.284 373 W CB 0.066 29.616 29.460 0.151 0.000 1.145 373 W HN -0.068 nan 8.180 nan 0.000 0.502 374 M N 0.175 119.991 119.600 0.360 0.000 2.229 374 M HA -0.169 4.311 4.480 -0.000 0.000 0.264 374 M C 1.727 178.047 176.300 0.032 0.000 1.063 374 M CA 1.656 57.075 55.300 0.197 0.000 1.114 374 M CB -1.932 30.805 32.600 0.228 0.000 1.387 374 M HN 0.191 nan 8.290 nan 0.000 0.420 375 N N 0.577 119.282 118.700 0.009 0.000 2.166 375 N HA -0.119 4.621 4.740 -0.000 0.000 0.186 375 N C 1.782 177.178 175.510 -0.190 0.000 1.019 375 N CA 1.376 54.396 53.050 -0.049 0.000 0.856 375 N CB 0.087 38.549 38.487 -0.042 0.000 0.993 375 N HN 0.268 nan 8.380 nan 0.000 0.426 376 R N -1.661 118.619 120.500 -0.367 0.000 2.080 376 R HA 0.015 4.355 4.340 -0.000 0.000 0.222 376 R C 0.749 176.539 176.300 -0.851 0.000 1.107 376 R CA 1.054 56.737 56.100 -0.695 0.000 0.980 376 R CB 0.005 29.667 30.300 -1.063 0.000 0.879 376 R HN 0.370 nan 8.270 nan 0.000 0.439 377 Y N -1.475 118.461 120.300 -0.606 0.000 2.531 377 Y HA 0.288 4.838 4.550 -0.000 0.000 0.249 377 Y C 1.801 177.388 175.900 -0.521 0.000 1.168 377 Y CA -0.270 57.377 58.100 -0.754 0.000 1.226 377 Y CB 0.426 37.935 38.460 -1.586 0.000 1.177 377 Y HN 0.080 nan 8.280 nan 0.000 0.527 378 G N 0.297 108.963 108.800 -0.224 0.000 2.470 378 G HA2 -0.253 3.706 3.960 -0.000 0.000 0.220 378 G HA3 -0.253 3.706 3.960 -0.000 0.000 0.220 378 G C 1.744 176.538 174.900 -0.178 0.000 1.121 378 G CA 0.585 45.561 45.100 -0.206 0.000 0.766 378 G HN 0.296 nan 8.290 nan 0.000 0.553 379 K N 0.634 120.944 120.400 -0.150 0.000 2.280 379 K HA 0.042 4.361 4.320 -0.000 0.000 0.202 379 K C 2.335 178.654 176.600 -0.467 0.000 1.047 379 K CA 0.961 57.143 56.287 -0.175 0.000 0.942 379 K CB -0.155 32.252 32.500 -0.155 0.000 0.739 379 K HN 0.261 nan 8.250 nan 0.000 0.457 380 A N 0.062 122.536 122.820 -0.576 0.000 2.251 380 A HA 0.093 4.413 4.320 -0.000 0.000 0.209 380 A C 1.457 178.923 177.584 -0.197 0.000 1.187 380 A CA 0.283 51.927 52.037 -0.655 0.000 0.823 380 A CB 0.361 19.100 19.000 -0.436 0.000 0.846 380 A HN 0.132 nan 8.150 nan 0.000 0.486 381 V N -2.148 117.648 119.914 -0.195 0.000 3.134 381 V HA 0.121 4.241 4.120 -0.000 0.000 0.222 381 V C 0.339 176.349 176.094 -0.141 0.000 1.247 381 V CA -0.199 61.996 62.300 -0.175 0.000 1.281 381 V CB -0.873 30.776 31.823 -0.289 0.000 1.169 381 V HN 0.398 nan 8.190 nan 0.000 0.512 382 Y N 1.045 121.359 120.300 0.024 0.000 2.712 382 Y HA 0.360 4.910 4.550 -0.000 0.000 0.333 382 Y C 1.263 177.185 175.900 0.035 0.000 1.225 382 Y CA 0.163 58.277 58.100 0.023 0.000 1.499 382 Y CB -0.489 37.978 38.460 0.013 0.000 1.288 382 Y HN 0.419 nan 8.280 nan 0.000 0.575 383 A N 0.394 123.336 122.820 0.204 0.000 2.816 383 A HA -0.264 4.055 4.320 -0.000 0.000 0.270 383 A C 0.263 177.926 177.584 0.132 0.000 1.413 383 A CA 0.769 52.890 52.037 0.140 0.000 0.866 383 A CB -2.154 16.924 19.000 0.130 0.000 1.032 383 A HN 0.669 nan 8.150 nan 0.000 0.642 384 C N -0.642 118.732 119.300 0.124 0.000 2.423 384 C HA 0.914 5.373 4.460 -0.000 0.000 0.378 384 C C 0.454 175.516 174.990 0.120 0.000 1.244 384 C CA -0.091 59.009 59.018 0.137 0.000 1.978 384 C CB 1.637 29.467 27.740 0.151 0.000 2.252 384 C HN 0.744 nan 8.230 nan 0.000 0.526 385 D N -2.111 118.374 120.400 0.142 0.000 2.692 385 D HA 0.204 4.844 4.640 -0.000 0.000 0.303 385 D C -1.419 175.008 176.300 0.211 0.000 1.278 385 D CA -0.443 53.654 54.000 0.161 0.000 0.852 385 D CB 0.816 41.708 40.800 0.154 0.000 1.375 385 D HN 0.464 nan 8.370 nan 0.000 0.453 386 Y N 1.198 121.568 120.300 0.117 0.000 2.895 386 Y HA 0.225 4.775 4.550 -0.000 0.000 0.334 386 Y C 0.788 176.758 175.900 0.116 0.000 1.261 386 Y CA 0.858 59.036 58.100 0.129 0.000 1.560 386 Y CB 0.636 39.171 38.460 0.125 0.000 1.253 386 Y HN 0.356 nan 8.280 nan 0.000 0.582 387 A N 4.296 126.881 122.820 -0.393 0.000 2.147 387 A HA 0.334 4.654 4.320 -0.000 0.000 0.211 387 A C 1.795 179.111 177.584 -0.447 0.000 1.160 387 A CA 0.600 52.419 52.037 -0.363 0.000 0.781 387 A CB -0.841 17.965 19.000 -0.323 0.000 0.842 387 A HN 1.821 nan 8.150 nan 0.000 0.475 388 G N -2.017 106.075 108.800 -1.179 0.000 2.143 388 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.249 388 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.249 388 G C -0.139 174.682 174.900 -0.131 0.000 0.981 388 G CA 0.280 45.005 45.100 -0.626 0.000 0.665 388 G HN 0.281 nan 8.290 nan 0.000 0.528 389 F N 1.056 120.743 119.950 -0.438 0.000 2.425 389 F HA 0.525 5.051 4.527 -0.000 0.000 0.331 389 F C 0.926 176.623 175.800 -0.171 0.000 1.085 389 F CA -1.542 56.221 58.000 -0.395 0.000 1.028 389 F CB 1.135 39.564 39.000 -0.951 0.000 1.177 389 F HN 0.066 nan 8.300 nan 0.000 0.487 390 E N 1.825 122.056 120.200 0.053 0.000 2.415 390 E HA -0.027 4.323 4.350 -0.000 0.000 0.263 390 E C -0.247 176.471 176.600 0.197 0.000 0.995 390 E CA -0.184 56.280 56.400 0.107 0.000 0.915 390 E CB 0.630 30.366 29.700 0.060 0.000 0.951 390 E HN 0.322 nan 8.360 nan 0.000 0.449 391 K N 3.108 123.591 120.400 0.139 0.000 2.436 391 K HA -0.052 4.268 4.320 -0.000 0.000 0.275 391 K C -0.569 175.966 176.600 -0.108 0.000 0.999 391 K CA 0.512 56.823 56.287 0.040 0.000 0.980 391 K CB 0.567 33.047 32.500 -0.033 0.000 0.919 391 K HN 0.255 nan 8.250 nan 0.000 0.484 392 Q N 2.597 122.148 119.800 -0.415 0.000 2.433 392 Q HA 0.184 4.524 4.340 -0.000 0.000 0.279 392 Q C -0.209 175.277 176.000 -0.857 0.000 1.105 392 Q CA -0.719 54.728 55.803 -0.595 0.000 0.815 392 Q CB 1.616 29.962 28.738 -0.654 0.000 1.403 392 Q HN 0.640 nan 8.270 nan 0.000 0.435 393 D N 0.686 120.755 120.400 -0.552 0.000 2.218 393 D HA -0.135 4.505 4.640 -0.000 0.000 0.204 393 D C 1.669 177.746 176.300 -0.372 0.000 0.976 393 D CA 1.090 54.861 54.000 -0.382 0.000 0.853 393 D CB 0.092 40.794 40.800 -0.163 0.000 0.939 393 D HN 0.640 nan 8.370 nan 0.000 0.481 394 W N 0.762 121.976 121.300 -0.143 0.000 2.465 394 W HA 0.179 4.839 4.660 -0.000 0.000 0.268 394 W C 0.769 177.167 176.519 -0.202 0.000 1.242 394 W CA 0.715 57.967 57.345 -0.155 0.000 1.248 394 W CB -0.453 28.917 29.460 -0.150 0.000 1.118 394 W HN 0.012 nan 8.180 nan 0.000 0.587 395 G N 0.026 108.507 108.800 -0.532 0.000 2.534 395 G HA2 0.259 4.219 3.960 -0.000 0.000 0.142 395 G HA3 0.259 4.219 3.960 -0.000 0.000 0.142 395 G C -2.078 172.254 174.900 -0.947 0.000 1.178 395 G CA -0.952 43.862 45.100 -0.478 0.000 1.037 395 G HN 0.082 nan 8.290 nan 0.000 0.474 396 Y N -0.461 119.814 120.300 -0.042 0.000 2.499 396 Y HA 0.744 5.294 4.550 -0.000 0.000 0.347 396 Y C -0.796 175.151 175.900 0.078 0.000 0.987 396 Y CA -0.821 57.261 58.100 -0.030 0.000 1.044 396 Y CB 1.983 40.495 38.460 0.086 0.000 1.245 396 Y HN 0.513 nan 8.280 nan 0.000 0.461 397 Y N 0.642 121.116 120.300 0.290 0.000 2.361 397 Y HA 0.575 5.125 4.550 -0.000 0.000 0.332 397 Y C 0.435 176.440 175.900 0.175 0.000 1.101 397 Y CA -0.839 57.382 58.100 0.202 0.000 1.137 397 Y CB 1.921 40.399 38.460 0.030 0.000 1.207 397 Y HN 0.588 nan 8.280 nan 0.000 0.463 398 T N 0.525 115.275 114.554 0.327 0.000 2.907 398 T HA 0.606 4.956 4.350 -0.000 0.000 0.292 398 T C -0.946 173.870 174.700 0.193 0.000 1.043 398 T CA -1.230 61.026 62.100 0.260 0.000 1.003 398 T CB 2.043 71.073 68.868 0.270 0.000 1.084 398 T HN 0.687 nan 8.240 nan 0.000 0.483 399 R N 0.848 121.423 120.500 0.125 0.000 2.338 399 R HA 0.641 4.981 4.340 -0.000 0.000 0.317 399 R C 0.480 176.852 176.300 0.121 0.000 0.968 399 R CA -0.512 55.612 56.100 0.040 0.000 0.849 399 R CB 0.969 31.259 30.300 -0.015 0.000 1.128 399 R HN 0.976 nan 8.270 nan 0.000 0.448 400 G N 1.685 110.540 108.800 0.091 0.000 2.557 400 G HA2 0.102 4.062 3.960 -0.000 0.000 0.292 400 G HA3 0.102 4.062 3.960 -0.000 0.000 0.292 400 G C 0.149 175.105 174.900 0.093 0.000 1.237 400 G CA -0.530 44.677 45.100 0.178 0.000 0.978 400 G HN 0.631 nan 8.290 nan 0.000 0.498 401 K N -0.528 119.935 120.400 0.105 0.000 2.148 401 K HA -0.066 4.254 4.320 -0.000 0.000 0.204 401 K C 0.850 177.479 176.600 0.049 0.000 1.050 401 K CA 1.027 57.359 56.287 0.075 0.000 0.942 401 K CB -0.009 32.538 32.500 0.077 0.000 0.724 401 K HN 0.421 nan 8.250 nan 0.000 0.446 402 N N 1.266 119.989 118.700 0.037 0.000 2.453 402 N HA 0.013 4.753 4.740 -0.000 0.000 0.270 402 N C -1.108 174.395 175.510 -0.012 0.000 1.195 402 N CA -0.083 52.976 53.050 0.016 0.000 0.902 402 N CB 0.760 39.258 38.487 0.018 0.000 1.186 402 N HN 0.011 nan 8.380 nan 0.000 0.510 403 D N -0.292 120.097 120.400 -0.018 0.000 3.059 403 D HA -0.172 4.468 4.640 -0.000 0.000 0.220 403 D C -0.616 175.616 176.300 -0.113 0.000 1.169 403 D CA 1.100 55.073 54.000 -0.045 0.000 0.902 403 D CB -1.173 39.614 40.800 -0.021 0.000 1.116 403 D HN 0.476 nan 8.370 nan 0.000 0.417 404 E N -0.066 120.030 120.200 -0.172 0.000 2.414 404 E HA 0.325 4.674 4.350 -0.000 0.000 0.263 404 E C 0.205 176.517 176.600 -0.480 0.000 1.000 404 E CA -0.041 56.139 56.400 -0.365 0.000 0.914 404 E CB 0.991 30.372 29.700 -0.531 0.000 0.948 404 E HN -0.019 nan 8.360 nan 0.000 0.444 405 V N 3.916 123.540 119.914 -0.483 0.000 2.448 405 V HA 0.270 4.390 4.120 -0.000 0.000 0.295 405 V C -1.054 174.805 176.094 -0.392 0.000 1.025 405 V CA -0.804 61.244 62.300 -0.420 0.000 0.859 405 V CB 0.372 31.937 31.823 -0.431 0.000 0.988 405 V HN 0.548 nan 8.190 nan 0.000 0.431 406 Y N 4.249 124.551 120.300 0.003 0.000 2.341 406 Y HA 0.640 5.189 4.550 -0.000 0.000 0.337 406 Y C 0.310 176.248 175.900 0.063 0.000 1.014 406 Y CA -0.896 57.220 58.100 0.027 0.000 1.111 406 Y CB 1.690 40.177 38.460 0.045 0.000 1.194 406 Y HN 0.508 nan 8.280 nan 0.000 0.462 407 M N 4.052 123.725 119.600 0.122 0.000 2.113 407 M HA 0.466 4.945 4.480 -0.000 0.000 0.352 407 M C -1.072 175.225 176.300 -0.006 0.000 1.170 407 M CA -0.684 54.598 55.300 -0.030 0.000 1.053 407 M CB 0.950 33.285 32.600 -0.441 0.000 1.601 407 M HN 0.260 nan 8.290 nan 0.000 0.459 408 V N 4.792 124.799 119.914 0.155 0.000 2.328 408 V HA 0.318 4.438 4.120 -0.000 0.000 0.278 408 V C -0.129 175.991 176.094 0.043 0.000 1.021 408 V CA -0.802 61.539 62.300 0.070 0.000 0.838 408 V CB 1.241 33.242 31.823 0.296 0.000 0.999 408 V HN 0.610 nan 8.190 nan 0.000 0.447 409 V N 5.786 125.446 119.914 -0.424 0.000 2.364 409 V HA 0.364 4.484 4.120 -0.000 0.000 0.272 409 V C 0.255 176.060 176.094 -0.481 0.000 1.036 409 V CA 0.191 62.240 62.300 -0.419 0.000 0.880 409 V CB 0.946 32.142 31.823 -1.045 0.000 0.991 409 V HN 0.808 nan 8.190 nan 0.000 0.460 410 F N 1.630 121.534 119.950 -0.076 0.000 2.680 410 F HA 0.322 4.849 4.527 -0.000 0.000 0.290 410 F C 1.076 176.853 175.800 -0.038 0.000 1.114 410 F CA -0.064 57.907 58.000 -0.049 0.000 1.333 410 F CB 0.647 39.637 39.000 -0.016 0.000 1.091 410 F HN 0.425 nan 8.300 nan 0.000 0.606 411 N N 1.326 120.102 118.700 0.127 0.000 2.524 411 N HA 0.155 4.895 4.740 -0.000 0.000 0.261 411 N C -1.007 174.528 175.510 0.042 0.000 0.998 411 N CA -0.277 52.812 53.050 0.065 0.000 0.915 411 N CB 1.665 40.175 38.487 0.039 0.000 1.187 411 N HN 0.025 nan 8.380 nan 0.000 0.507 412 Q N 3.018 122.810 119.800 -0.014 0.000 2.307 412 Q HA 0.288 4.628 4.340 -0.000 0.000 0.259 412 Q C -2.328 173.588 176.000 -0.139 0.000 0.998 412 Q CA -1.188 54.592 55.803 -0.039 0.000 0.923 412 Q CB 0.645 29.356 28.738 -0.045 0.000 1.196 412 Q HN 0.321 nan 8.270 nan 0.000 0.416 413 P HA 0.017 nan 4.420 nan 0.000 0.276 413 P C -0.532 176.733 177.300 -0.058 0.000 1.243 413 P CA 0.014 63.099 63.100 -0.025 0.000 0.768 413 P CB 0.521 32.265 31.700 0.073 0.000 0.856 414 Y N 1.163 121.494 120.300 0.052 0.000 2.315 414 Y HA -0.235 4.315 4.550 -0.000 0.000 0.288 414 Y C 2.731 178.652 175.900 0.035 0.000 1.154 414 Y CA 2.063 60.186 58.100 0.039 0.000 1.229 414 Y CB -0.973 37.506 38.460 0.032 0.000 0.980 414 Y HN 0.407 nan 8.280 nan 0.000 0.540 415 S N -0.027 115.780 115.700 0.177 0.000 2.440 415 S HA -0.265 4.204 4.470 -0.000 0.000 0.238 415 S C 0.932 175.579 174.600 0.079 0.000 1.010 415 S CA 1.260 59.528 58.200 0.114 0.000 0.972 415 S CB -0.507 62.752 63.200 0.099 0.000 0.774 415 S HN 0.644 nan 8.310 nan 0.000 0.501 416 E N -0.863 119.375 120.200 0.063 0.000 3.286 416 E HA -0.210 4.140 4.350 -0.000 0.000 0.292 416 E C -0.189 176.424 176.600 0.022 0.000 0.928 416 E CA 0.746 57.166 56.400 0.034 0.000 0.982 416 E CB -1.478 28.243 29.700 0.034 0.000 1.500 416 E HN 0.654 nan 8.360 nan 0.000 0.441 417 R N 0.180 120.700 120.500 0.033 0.000 2.561 417 R HA 0.566 4.906 4.340 -0.000 0.000 0.297 417 R C -0.663 175.650 176.300 0.022 0.000 0.969 417 R CA -0.613 55.503 56.100 0.027 0.000 0.879 417 R CB 1.369 31.700 30.300 0.052 0.000 1.178 417 R HN -0.065 nan 8.270 nan 0.000 0.445 418 L N 4.678 125.867 121.223 -0.056 0.000 2.280 418 L HA 0.470 4.810 4.340 -0.000 0.000 0.287 418 L C -0.132 176.756 176.870 0.029 0.000 1.023 418 L CA -0.481 54.249 54.840 -0.183 0.000 0.819 418 L CB 1.171 42.836 42.059 -0.657 0.000 1.212 418 L HN 0.464 nan 8.230 nan 0.000 0.420 419 I N 3.984 124.746 120.570 0.319 0.000 2.471 419 I HA 0.126 4.296 4.170 -0.000 0.000 0.286 419 I C -0.272 176.156 176.117 0.518 0.000 1.079 419 I CA -0.182 61.331 61.300 0.355 0.000 1.398 419 I CB 1.051 39.229 38.000 0.297 0.000 1.403 419 I HN 0.251 nan 8.210 nan 0.000 0.530 420 V N 6.262 126.433 119.914 0.428 0.000 2.349 420 V HA 0.356 4.476 4.120 -0.000 0.000 0.284 420 V C 0.391 176.742 176.094 0.429 0.000 1.014 420 V CA -0.762 61.865 62.300 0.544 0.000 0.826 420 V CB 1.137 33.258 31.823 0.497 0.000 1.009 420 V HN 0.785 nan 8.190 nan 0.000 0.431 421 K N 1.956 122.561 120.400 0.342 0.000 2.253 421 K HA 0.687 5.006 4.320 -0.000 0.000 0.277 421 K C 0.318 176.923 176.600 0.009 0.000 1.053 421 K CA -0.299 56.084 56.287 0.160 0.000 0.892 421 K CB 0.871 33.429 32.500 0.097 0.000 1.102 421 K HN 0.843 nan 8.250 nan 0.000 0.469 422 T N 0.964 115.482 114.554 -0.060 0.000 2.913 422 T HA 0.646 4.995 4.350 -0.000 0.000 0.287 422 T C -2.274 172.187 174.700 -0.398 0.000 1.008 422 T CA -1.850 60.014 62.100 -0.393 0.000 1.067 422 T CB 1.083 69.889 68.868 -0.104 0.000 0.996 422 T HN 0.415 nan 8.240 nan 0.000 0.513 423 P HA 0.342 nan 4.420 nan 0.000 0.272 423 P C -0.107 177.080 177.300 -0.188 0.000 1.230 423 P CA -0.470 62.433 63.100 -0.328 0.000 0.788 423 P CB -0.071 31.421 31.700 -0.347 0.000 0.949 424 K N 0.637 120.968 120.400 -0.115 0.000 2.511 424 K HA 0.343 4.663 4.320 -0.000 0.000 0.280 424 K C 1.273 177.839 176.600 -0.056 0.000 1.008 424 K CA 0.350 56.596 56.287 -0.068 0.000 1.050 424 K CB -1.687 30.786 32.500 -0.045 0.000 0.889 424 K HN 1.012 nan 8.250 nan 0.000 0.484 425 G N 0.575 109.354 108.800 -0.035 0.000 2.143 425 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.248 425 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.248 425 G C 0.029 174.923 174.900 -0.011 0.000 0.991 425 G CA 0.233 45.324 45.100 -0.016 0.000 0.689 425 G HN 0.768 nan 8.290 nan 0.000 0.522 426 I N 1.579 122.136 120.570 -0.022 0.000 2.433 426 I HA 0.552 4.722 4.170 -0.000 0.000 0.292 426 I C 0.645 176.794 176.117 0.053 0.000 1.001 426 I CA -0.112 61.184 61.300 -0.006 0.000 1.119 426 I CB 1.512 39.472 38.000 -0.068 0.000 1.289 426 I HN 0.294 nan 8.210 nan 0.000 0.438 427 T N 2.674 117.272 114.554 0.074 0.000 2.908 427 T HA 0.711 5.061 4.350 -0.000 0.000 0.290 427 T C -0.456 174.231 174.700 -0.022 0.000 1.034 427 T CA -0.717 61.458 62.100 0.125 0.000 1.010 427 T CB 2.146 71.098 68.868 0.140 0.000 1.068 427 T HN 0.161 nan 8.240 nan 0.000 0.481 428 V N 2.773 122.514 119.914 -0.288 0.000 2.364 428 V HA 0.293 4.413 4.120 -0.000 0.000 0.272 428 V C 0.906 176.854 176.094 -0.244 0.000 1.036 428 V CA -0.284 61.778 62.300 -0.396 0.000 0.880 428 V CB 0.667 32.000 31.823 -0.817 0.000 0.991 428 V HN 1.062 nan 8.190 nan 0.000 0.460 429 E N 3.065 123.193 120.200 -0.120 0.000 2.276 429 E HA 0.152 4.502 4.350 -0.000 0.000 0.193 429 E C 0.502 177.067 176.600 -0.059 0.000 0.983 429 E CA 0.293 56.657 56.400 -0.060 0.000 0.861 429 E CB 0.706 30.387 29.700 -0.032 0.000 0.817 429 E HN 0.589 nan 8.360 nan 0.000 0.485 430 K N -0.327 120.027 120.400 -0.077 0.000 2.587 430 K HA 0.570 4.890 4.320 -0.000 0.000 0.276 430 K C -2.089 174.471 176.600 -0.067 0.000 0.956 430 K CA -0.535 55.718 56.287 -0.058 0.000 0.857 430 K CB 2.059 34.535 32.500 -0.039 0.000 1.431 430 K HN -0.016 nan 8.250 nan 0.000 0.420 431 A N 1.719 124.507 122.820 -0.052 0.000 2.374 431 A HA 0.725 5.044 4.320 -0.000 0.000 0.305 431 A C -1.283 176.284 177.584 -0.029 0.000 1.053 431 A CA -0.551 51.456 52.037 -0.048 0.000 0.726 431 A CB 1.752 20.719 19.000 -0.055 0.000 1.229 431 A HN 0.526 nan 8.150 nan 0.000 0.431 432 T N 2.240 116.783 114.554 -0.017 0.000 2.886 432 T HA 0.456 4.806 4.350 -0.000 0.000 0.292 432 T C -0.688 174.021 174.700 0.015 0.000 1.012 432 T CA -0.414 61.684 62.100 -0.003 0.000 0.982 432 T CB 1.299 70.168 68.868 0.002 0.000 1.018 432 T HN 0.621 nan 8.240 nan 0.000 0.451 433 L N 4.000 125.228 121.223 0.009 0.000 2.410 433 L HA 0.287 4.626 4.340 -0.000 0.000 0.273 433 L C 1.164 178.056 176.870 0.037 0.000 1.144 433 L CA -0.194 54.661 54.840 0.027 0.000 0.863 433 L CB 0.364 42.417 42.059 -0.010 0.000 1.140 433 L HN 0.677 nan 8.230 nan 0.000 0.463 434 L N 3.830 125.099 121.223 0.077 0.000 2.017 434 L HA -0.157 4.183 4.340 -0.000 0.000 0.208 434 L C 2.300 179.167 176.870 -0.006 0.000 1.073 434 L CA 2.534 57.410 54.840 0.060 0.000 0.745 434 L CB -0.683 41.428 42.059 0.087 0.000 0.894 434 L HN 0.967 nan 8.230 nan 0.000 0.432 435 T N -4.834 109.707 114.554 -0.023 0.000 2.857 435 T HA -0.137 4.213 4.350 -0.000 0.000 0.266 435 T C 1.608 176.263 174.700 -0.076 0.000 1.048 435 T CA 1.521 63.559 62.100 -0.104 0.000 1.139 435 T CB -0.996 67.785 68.868 -0.144 0.000 0.874 435 T HN 0.531 nan 8.240 nan 0.000 0.455 436 T N -2.667 111.858 114.554 -0.048 0.000 3.001 436 T HA 0.484 4.834 4.350 -0.000 0.000 0.251 436 T C 1.888 176.569 174.700 -0.032 0.000 1.040 436 T CA 0.637 62.711 62.100 -0.045 0.000 0.985 436 T CB -0.241 68.600 68.868 -0.045 0.000 1.011 436 T HN 0.924 nan 8.240 nan 0.000 0.509 437 G N 2.520 111.307 108.800 -0.022 0.000 2.155 437 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.257 437 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.257 437 G C -0.145 174.745 174.900 -0.015 0.000 0.983 437 G CA 0.389 45.480 45.100 -0.014 0.000 0.676 437 G HN 1.063 nan 8.290 nan 0.000 0.528 438 E N 0.716 120.904 120.200 -0.020 0.000 2.338 438 E HA 0.433 4.782 4.350 -0.000 0.000 0.272 438 E C -0.352 176.236 176.600 -0.020 0.000 1.029 438 E CA -0.567 55.819 56.400 -0.023 0.000 0.872 438 E CB 0.966 30.647 29.700 -0.031 0.000 1.015 438 E HN 0.123 nan 8.360 nan 0.000 0.417 439 D N 3.021 123.410 120.400 -0.019 0.000 2.455 439 D HA 0.061 4.700 4.640 -0.000 0.000 0.241 439 D C -0.604 175.683 176.300 -0.021 0.000 1.138 439 D CA 0.096 54.085 54.000 -0.018 0.000 0.877 439 D CB 0.492 41.283 40.800 -0.014 0.000 1.187 439 D HN 0.349 nan 8.370 nan 0.000 0.451 440 I N 2.948 123.504 120.570 -0.022 0.000 2.474 440 I HA 0.138 4.308 4.170 -0.000 0.000 0.294 440 I C 0.405 176.510 176.117 -0.020 0.000 1.005 440 I CA -0.636 60.649 61.300 -0.025 0.000 1.113 440 I CB 1.662 39.644 38.000 -0.031 0.000 1.289 440 I HN 0.287 nan 8.210 nan 0.000 0.436 441 T N 5.451 119.998 114.554 -0.013 0.000 2.853 441 T HA 0.252 4.602 4.350 -0.000 0.000 0.298 441 T C 0.147 174.852 174.700 0.009 0.000 0.978 441 T CA -0.049 62.052 62.100 0.001 0.000 1.152 441 T CB 0.538 69.409 68.868 0.006 0.000 0.914 441 T HN 0.270 nan 8.240 nan 0.000 0.539 442 V N 5.038 124.966 119.914 0.023 0.000 2.378 442 V HA 0.401 4.521 4.120 -0.000 0.000 0.288 442 V C -0.116 176.047 176.094 0.114 0.000 1.016 442 V CA -0.731 61.601 62.300 0.053 0.000 0.840 442 V CB 1.768 33.592 31.823 0.002 0.000 0.994 442 V HN 0.664 nan 8.190 nan 0.000 0.431 443 V N 3.992 123.996 119.914 0.150 0.000 2.448 443 V HA 0.375 4.494 4.120 -0.000 0.000 0.295 443 V C 0.230 176.433 176.094 0.182 0.000 1.025 443 V CA -0.695 61.689 62.300 0.139 0.000 0.859 443 V CB 1.892 33.762 31.823 0.078 0.000 0.988 443 V HN 0.880 nan 8.190 nan 0.000 0.431 444 E N 2.308 122.580 120.200 0.120 0.000 2.299 444 E HA 0.138 4.488 4.350 -0.000 0.000 0.272 444 E C 0.686 177.228 176.600 -0.098 0.000 1.043 444 E CA 0.313 56.651 56.400 -0.104 0.000 0.895 444 E CB 1.231 30.858 29.700 -0.122 0.000 1.011 444 E HN 0.932 nan 8.360 nan 0.000 0.432 445 T N 0.068 114.540 114.554 -0.136 0.000 3.056 445 T HA 0.087 4.437 4.350 -0.000 0.000 0.241 445 T C 1.018 175.669 174.700 -0.081 0.000 1.006 445 T CA 0.224 62.285 62.100 -0.064 0.000 1.115 445 T CB 0.685 69.543 68.868 -0.017 0.000 0.939 445 T HN 0.389 nan 8.240 nan 0.000 0.462 446 T N -0.049 114.429 114.554 -0.128 0.000 2.626 446 T HA 0.440 4.790 4.350 -0.000 0.000 0.299 446 T C -1.595 173.010 174.700 -0.157 0.000 1.181 446 T CA -0.840 61.194 62.100 -0.110 0.000 1.053 446 T CB 1.250 70.080 68.868 -0.063 0.000 1.566 446 T HN 0.032 nan 8.240 nan 0.000 0.486 447 R N 1.974 122.410 120.500 -0.107 0.000 2.488 447 R HA 0.089 4.429 4.340 -0.000 0.000 0.317 447 R C 0.319 176.550 176.300 -0.115 0.000 0.941 447 R CA 1.118 57.157 56.100 -0.101 0.000 1.076 447 R CB -1.886 28.378 30.300 -0.061 0.000 0.917 447 R HN 0.864 nan 8.270 nan 0.000 0.407 448 N N 1.559 120.174 118.700 -0.142 0.000 2.725 448 N HA -0.263 4.477 4.740 -0.000 0.000 0.249 448 N C -0.806 174.642 175.510 -0.103 0.000 1.103 448 N CA 1.304 54.296 53.050 -0.098 0.000 0.707 448 N CB -0.409 38.045 38.487 -0.055 0.000 1.043 448 N HN 0.671 nan 8.380 nan 0.000 0.553 449 E N -0.190 119.841 120.200 -0.281 0.000 2.308 449 E HA 0.474 4.824 4.350 -0.000 0.000 0.275 449 E C -1.521 174.872 176.600 -0.345 0.000 0.890 449 E CA -0.644 55.665 56.400 -0.151 0.000 0.754 449 E CB 1.263 30.930 29.700 -0.055 0.000 1.207 449 E HN 0.151 nan 8.360 nan 0.000 0.426 450 Y N 1.119 121.468 120.300 0.082 0.000 2.524 450 Y HA 0.394 4.944 4.550 -0.000 0.000 0.347 450 Y C -0.189 175.759 175.900 0.080 0.000 1.005 450 Y CA -1.180 56.964 58.100 0.074 0.000 1.025 450 Y CB 1.874 40.382 38.460 0.081 0.000 1.275 450 Y HN 0.375 nan 8.280 nan 0.000 0.460 451 N N 1.367 120.191 118.700 0.207 0.000 2.437 451 N HA 0.360 5.100 4.740 -0.000 0.000 0.259 451 N C -1.201 174.370 175.510 0.102 0.000 0.983 451 N CA -0.342 52.788 53.050 0.134 0.000 0.937 451 N CB 1.842 40.381 38.487 0.087 0.000 1.122 451 N HN 0.302 nan 8.380 nan 0.000 0.499 452 V N 1.950 121.889 119.914 0.042 0.000 2.406 452 V HA 0.184 4.304 4.120 -0.000 0.000 0.272 452 V C 0.632 176.697 176.094 -0.047 0.000 1.043 452 V CA -0.556 61.729 62.300 -0.026 0.000 0.915 452 V CB 0.942 32.703 31.823 -0.103 0.000 0.988 452 V HN 0.558 nan 8.190 nan 0.000 0.466 453 S N 3.767 119.452 115.700 -0.025 0.000 2.562 453 S HA 0.273 4.743 4.470 -0.000 0.000 0.281 453 S C 0.265 174.841 174.600 -0.039 0.000 1.333 453 S CA -0.565 57.621 58.200 -0.023 0.000 1.052 453 S CB 1.287 64.479 63.200 -0.013 0.000 0.884 453 S HN 0.833 nan 8.310 nan 0.000 0.506 454 V N 1.238 121.133 119.914 -0.031 0.000 3.096 454 V HA 0.341 4.461 4.120 -0.000 0.000 0.306 454 V C -2.478 173.576 176.094 -0.067 0.000 1.088 454 V CA -1.805 60.480 62.300 -0.024 0.000 1.129 454 V CB -0.774 31.044 31.823 -0.008 0.000 1.014 454 V HN 0.577 nan 8.190 nan 0.000 0.486 455 P HA 0.209 nan 4.420 nan 0.000 0.272 455 P C 0.545 177.774 177.300 -0.119 0.000 1.223 455 P CA -0.406 62.606 63.100 -0.146 0.000 0.784 455 P CB 0.520 32.073 31.700 -0.245 0.000 0.923 456 K N 1.250 121.599 120.400 -0.086 0.000 2.113 456 K HA -0.160 4.160 4.320 -0.000 0.000 0.208 456 K C -0.072 176.486 176.600 -0.069 0.000 1.047 456 K CA 1.548 57.798 56.287 -0.062 0.000 0.928 456 K CB -0.043 32.428 32.500 -0.048 0.000 0.716 456 K HN 0.360 nan 8.250 nan 0.000 0.446 457 K N 1.534 121.878 120.400 -0.093 0.000 2.265 457 K HA 0.131 4.451 4.320 -0.000 0.000 0.267 457 K C -0.778 175.736 176.600 -0.143 0.000 0.994 457 K CA -0.720 55.512 56.287 -0.092 0.000 0.860 457 K CB 1.407 33.861 32.500 -0.078 0.000 1.099 457 K HN -0.018 nan 8.250 nan 0.000 0.448 458 N N 4.088 122.715 118.700 -0.120 0.000 2.417 458 N HA -0.016 4.724 4.740 -0.000 0.000 0.272 458 N C -1.676 173.741 175.510 -0.155 0.000 1.304 458 N CA -1.143 51.818 53.050 -0.148 0.000 0.906 458 N CB 0.729 39.172 38.487 -0.073 0.000 1.135 458 N HN 0.363 nan 8.380 nan 0.000 0.483 459 P HA 0.010 nan 4.420 nan 0.000 0.223 459 P C 0.582 177.866 177.300 -0.027 0.000 1.144 459 P CA 1.099 64.098 63.100 -0.169 0.000 0.783 459 P CB 0.014 31.539 31.700 -0.291 0.000 0.771 460 G N -0.386 108.412 108.800 -0.003 0.000 2.148 460 G HA2 -0.234 3.725 3.960 -0.000 0.000 0.254 460 G HA3 -0.234 3.725 3.960 -0.000 0.000 0.254 460 G C -0.123 174.829 174.900 0.087 0.000 0.981 460 G CA 0.391 45.515 45.100 0.040 0.000 0.670 460 G HN 0.572 nan 8.290 nan 0.000 0.528 461 E N -1.809 118.468 120.200 0.127 0.000 2.409 461 E HA 0.528 4.878 4.350 -0.000 0.000 0.280 461 E C -3.346 173.348 176.600 0.157 0.000 1.079 461 E CA -2.161 54.337 56.400 0.163 0.000 0.840 461 E CB 0.489 30.332 29.700 0.237 0.000 1.309 461 E HN 0.025 nan 8.360 nan 0.000 0.447 462 P HA 0.080 nan 4.420 nan 0.000 0.266 462 P C -1.376 175.785 177.300 -0.233 0.000 1.195 462 P CA 0.462 63.403 63.100 -0.265 0.000 0.768 462 P CB -0.151 31.116 31.700 -0.721 0.000 0.838 463 Y N -0.227 119.787 120.300 -0.477 0.000 2.615 463 Y HA 0.753 5.302 4.550 -0.000 0.000 0.341 463 Y C -1.490 174.148 175.900 -0.435 0.000 1.089 463 Y CA -1.566 56.158 58.100 -0.626 0.000 1.049 463 Y CB 0.806 39.112 38.460 -0.257 0.000 1.296 463 Y HN 0.028 nan 8.280 nan 0.000 0.470 464 V N 3.427 123.263 119.914 -0.130 0.000 2.495 464 V HA 0.469 4.589 4.120 -0.000 0.000 0.298 464 V C -0.395 175.772 176.094 0.121 0.000 1.031 464 V CA -0.754 61.534 62.300 -0.021 0.000 0.871 464 V CB 1.549 33.381 31.823 0.014 0.000 0.988 464 V HN 0.704 nan 8.190 nan 0.000 0.432 465 I N 3.856 124.461 120.570 0.059 0.000 2.378 465 I HA 0.421 4.591 4.170 -0.000 0.000 0.291 465 I C -0.060 176.105 176.117 0.081 0.000 0.992 465 I CA -0.337 60.997 61.300 0.056 0.000 1.154 465 I CB 1.813 39.799 38.000 -0.024 0.000 1.315 465 I HN 0.654 nan 8.210 nan 0.000 0.448 466 Q N 6.867 126.725 119.800 0.097 0.000 2.278 466 Q HA 0.564 4.904 4.340 -0.000 0.000 0.257 466 Q C -1.631 174.338 176.000 -0.051 0.000 0.928 466 Q CA -0.554 55.281 55.803 0.052 0.000 0.932 466 Q CB 1.289 30.092 28.738 0.109 0.000 1.221 466 Q HN 0.606 nan 8.270 nan 0.000 0.434 467 L N 3.624 124.773 121.223 -0.123 0.000 2.325 467 L HA 0.519 4.859 4.340 -0.000 0.000 0.278 467 L C -0.257 176.532 176.870 -0.134 0.000 1.023 467 L CA -0.777 53.994 54.840 -0.116 0.000 0.811 467 L CB 1.717 43.709 42.059 -0.111 0.000 1.249 467 L HN 0.583 nan 8.230 nan 0.000 0.431 468 K N 3.203 123.544 120.400 -0.098 0.000 2.240 468 K HA 0.544 4.864 4.320 -0.000 0.000 0.271 468 K C -0.911 175.647 176.600 -0.070 0.000 1.018 468 K CA -0.496 55.742 56.287 -0.082 0.000 0.874 468 K CB 1.399 33.864 32.500 -0.058 0.000 1.098 468 K HN 0.477 nan 8.250 nan 0.000 0.458 469 V N -0.248 119.635 119.914 -0.052 0.000 3.019 469 V HA 0.964 5.084 4.120 -0.000 0.000 0.317 469 V C -0.550 175.542 176.094 -0.003 0.000 1.094 469 V CA -0.962 61.330 62.300 -0.014 0.000 1.000 469 V CB 1.409 33.261 31.823 0.048 0.000 1.060 469 V HN 0.883 nan 8.190 nan 0.000 0.443 470 R N 0.537 121.044 120.500 0.011 0.000 2.740 470 R HA 0.968 5.308 4.340 -0.000 0.000 0.273 470 R C -0.166 176.146 176.300 0.021 0.000 0.998 470 R CA -0.327 55.781 56.100 0.013 0.000 0.900 470 R CB 1.231 31.537 30.300 0.010 0.000 1.223 470 R HN 2.250 nan 8.270 nan 0.000 0.466 471 A N 0.000 122.830 122.820 0.016 0.000 2.254 471 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 471 A CA 0.000 52.045 52.037 0.014 0.000 0.836 471 A CB 0.000 19.007 19.000 0.012 0.000 0.831 471 A HN 0.000 nan 8.150 nan 0.000 0.486