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 2wvu_1_B 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 0.000 176.602 176.600 0.003 0.000 1.382 35 E CA 0.000 56.403 56.400 0.006 0.000 0.976 35 E CB 0.000 29.705 29.700 0.008 0.000 0.812 36 I N 1.468 122.040 120.570 0.004 0.000 2.533 36 I HA 0.189 4.264 4.170 -0.158 0.000 0.284 36 I C -2.071 174.043 176.117 -0.005 0.000 1.109 36 I CA -1.728 59.574 61.300 0.002 0.000 1.412 36 I CB 0.182 38.188 38.000 0.009 0.000 1.396 36 I HN 0.276 nan 8.210 nan 0.000 0.543 37 P HA 0.233 nan 4.420 nan 0.000 0.266 37 P C -1.002 176.276 177.300 -0.036 0.000 1.215 37 P CA 0.215 63.299 63.100 -0.026 0.000 0.763 37 P CB 0.371 32.056 31.700 -0.025 0.000 0.806 38 L N 3.763 124.952 121.223 -0.058 0.000 2.436 38 L HA 0.367 4.612 4.340 -0.158 0.000 0.268 38 L C 1.088 177.853 176.870 -0.175 0.000 0.974 38 L CA -0.604 54.185 54.840 -0.085 0.000 0.826 38 L CB 2.570 44.605 42.059 -0.040 0.000 1.291 38 L HN 0.247 nan 8.230 nan 0.000 0.406 39 K N 1.526 121.713 120.400 -0.356 0.000 2.284 39 K HA 0.097 4.322 4.320 -0.158 0.000 0.198 39 K C -0.010 176.195 176.600 -0.659 0.000 1.048 39 K CA 0.967 56.874 56.287 -0.633 0.000 0.987 39 K CB 0.406 32.292 32.500 -1.022 0.000 0.800 39 K HN 0.442 nan 8.250 nan 0.000 0.486 40 Y N -0.295 120.014 120.300 0.014 0.000 2.715 40 Y HA 0.322 4.777 4.550 -0.158 0.000 0.255 40 Y C 0.870 176.749 175.900 -0.035 0.000 1.139 40 Y CA -0.991 57.107 58.100 -0.004 0.000 1.151 40 Y CB 0.344 38.821 38.460 0.028 0.000 1.201 40 Y HN -0.067 nan 8.280 nan 0.000 0.556 41 G N 0.575 109.397 108.800 0.036 0.000 2.504 41 G HA2 0.514 4.379 3.960 -0.158 0.000 0.257 41 G HA3 0.514 4.379 3.960 -0.158 0.000 0.257 41 G C -0.105 174.780 174.900 -0.025 0.000 1.451 41 G CA -0.333 44.770 45.100 0.005 0.000 1.059 41 G HN 0.353 nan 8.290 nan 0.000 0.550 42 A N -1.204 121.593 122.820 -0.039 0.000 2.498 42 A HA 0.449 4.674 4.320 -0.158 0.000 0.239 42 A C 1.461 179.017 177.584 -0.047 0.000 1.068 42 A CA 0.879 52.880 52.037 -0.059 0.000 0.766 42 A CB 0.142 19.109 19.000 -0.055 0.000 1.003 42 A HN 1.024 nan 8.150 nan 0.000 0.497 43 T N 0.093 114.612 114.554 -0.059 0.000 3.045 43 T HA 0.069 4.324 4.350 -0.158 0.000 0.239 43 T C 0.667 175.346 174.700 -0.034 0.000 1.008 43 T CA 0.190 62.261 62.100 -0.047 0.000 1.143 43 T CB -0.311 68.520 68.868 -0.061 0.000 0.894 43 T HN 0.538 nan 8.240 nan 0.000 0.451 44 N N 2.148 120.827 118.700 -0.036 0.000 2.520 44 N HA 0.229 4.874 4.740 -0.158 0.000 0.273 44 N C 0.846 176.361 175.510 0.008 0.000 1.155 44 N CA -0.096 52.947 53.050 -0.012 0.000 0.967 44 N CB 1.544 40.025 38.487 -0.009 0.000 1.092 44 N HN 0.417 nan 8.380 nan 0.000 0.457 45 E N 1.141 121.356 120.200 0.025 0.000 2.004 45 E HA -0.006 4.249 4.350 -0.158 0.000 0.194 45 E C 1.048 177.692 176.600 0.074 0.000 0.981 45 E CA 0.864 57.289 56.400 0.043 0.000 0.842 45 E CB -0.037 29.689 29.700 0.043 0.000 0.796 45 E HN 0.670 nan 8.360 nan 0.000 0.477 46 G N 0.278 109.130 108.800 0.087 0.000 3.019 46 G HA2 0.258 4.123 3.960 -0.158 0.000 0.152 46 G HA3 0.258 4.123 3.960 -0.158 0.000 0.152 46 G C -0.677 174.302 174.900 0.131 0.000 1.320 46 G CA -0.489 44.689 45.100 0.129 0.000 1.013 46 G HN 0.008 nan 8.290 nan 0.000 0.593 47 K N 0.885 121.374 120.400 0.150 0.000 2.350 47 K HA 0.214 4.439 4.320 -0.158 0.000 0.279 47 K C 0.242 176.899 176.600 0.094 0.000 1.027 47 K CA 0.044 56.417 56.287 0.143 0.000 0.969 47 K CB 0.993 33.588 32.500 0.158 0.000 0.954 47 K HN 0.228 nan 8.250 nan 0.000 0.474 48 R N 1.895 122.438 120.500 0.072 0.000 2.640 48 R HA -0.067 4.178 4.340 -0.158 0.000 0.270 48 R C 0.583 176.915 176.300 0.053 0.000 1.024 48 R CA 0.418 56.544 56.100 0.044 0.000 1.085 48 R CB 0.425 30.735 30.300 0.017 0.000 0.963 48 R HN 0.529 nan 8.270 nan 0.000 0.426 49 Q N 1.551 121.378 119.800 0.045 0.000 2.112 49 Q HA 0.032 4.277 4.340 -0.158 0.000 0.222 49 Q C -0.575 175.447 176.000 0.038 0.000 0.798 49 Q CA 0.038 55.870 55.803 0.049 0.000 1.060 49 Q CB 0.591 29.361 28.738 0.053 0.000 1.184 49 Q HN 0.724 nan 8.270 nan 0.000 0.475 50 D N 0.225 120.643 120.400 0.029 0.000 2.362 50 D HA 0.007 4.552 4.640 -0.158 0.000 0.238 50 D C -1.803 174.513 176.300 0.028 0.000 1.212 50 D CA -1.206 52.808 54.000 0.023 0.000 0.902 50 D CB 1.270 42.077 40.800 0.013 0.000 1.180 50 D HN -0.168 nan 8.370 nan 0.000 0.445 51 P HA -0.101 nan 4.420 nan 0.000 0.217 51 P C 1.318 178.638 177.300 0.033 0.000 1.150 51 P CA 1.886 65.003 63.100 0.029 0.000 0.832 51 P CB -0.036 31.677 31.700 0.022 0.000 0.787 52 A N -0.921 121.915 122.820 0.026 0.000 1.902 52 A HA -0.200 4.025 4.320 -0.158 0.000 0.217 52 A C 2.250 179.866 177.584 0.054 0.000 1.181 52 A CA 2.048 54.104 52.037 0.032 0.000 0.623 52 A CB -1.410 17.599 19.000 0.015 0.000 0.818 52 A HN 0.107 nan 8.150 nan 0.000 0.443 53 M N -0.338 119.283 119.600 0.035 0.000 2.175 53 M HA -0.125 4.260 4.480 -0.158 0.000 0.264 53 M C 2.148 178.508 176.300 0.100 0.000 1.063 53 M CA 1.530 56.853 55.300 0.038 0.000 1.119 53 M CB -0.446 32.153 32.600 -0.001 0.000 1.377 53 M HN 0.468 nan 8.290 nan 0.000 0.415 54 Q N -0.387 119.459 119.800 0.077 0.000 2.135 54 Q HA -0.253 3.992 4.340 -0.158 0.000 0.204 54 Q C 2.113 178.164 176.000 0.085 0.000 0.981 54 Q CA 1.690 57.542 55.803 0.082 0.000 0.856 54 Q CB -0.414 28.360 28.738 0.061 0.000 0.902 54 Q HN 0.384 nan 8.270 nan 0.000 0.425 55 K N 0.981 121.426 120.400 0.076 0.000 2.057 55 K HA -0.148 4.077 4.320 -0.158 0.000 0.206 55 K C 1.686 178.313 176.600 0.046 0.000 1.050 55 K CA 1.104 57.422 56.287 0.052 0.000 0.935 55 K CB -0.644 31.879 32.500 0.039 0.000 0.715 55 K HN 0.160 nan 8.250 nan 0.000 0.439 56 F N 1.124 121.018 119.950 -0.094 0.000 2.095 56 F HA -0.202 4.230 4.527 -0.160 0.000 0.298 56 F C 2.385 178.074 175.800 -0.185 0.000 1.104 56 F CA 1.965 59.855 58.000 -0.183 0.000 1.232 56 F CB -0.196 38.691 39.000 -0.187 0.000 0.987 56 F HN 0.028 nan 8.300 nan 0.000 0.475 57 R N 0.396 121.046 120.500 0.250 0.000 2.062 57 R HA -0.163 4.082 4.340 -0.158 0.000 0.231 57 R C 1.862 178.182 176.300 0.033 0.000 1.136 57 R CA 2.102 58.288 56.100 0.142 0.000 0.948 57 R CB -0.603 29.799 30.300 0.171 0.000 0.845 57 R HN 0.255 nan 8.270 nan 0.000 0.430 58 D N 0.465 120.895 120.400 0.049 0.000 2.218 58 D HA -0.125 4.420 4.640 -0.158 0.000 0.204 58 D C 1.492 177.836 176.300 0.073 0.000 0.976 58 D CA 0.720 54.758 54.000 0.063 0.000 0.853 58 D CB -0.432 40.405 40.800 0.060 0.000 0.939 58 D HN 0.240 nan 8.370 nan 0.000 0.481 59 N N 0.812 119.520 118.700 0.013 0.000 2.060 59 N HA -0.196 4.449 4.740 -0.158 0.000 0.195 59 N C 1.180 176.805 175.510 0.192 0.000 1.028 59 N CA 0.950 54.039 53.050 0.064 0.000 0.861 59 N CB 0.048 38.504 38.487 -0.052 0.000 1.029 59 N HN 0.066 nan 8.380 nan 0.000 0.428 60 R N -1.652 118.908 120.500 0.100 0.000 1.732 60 R HA -0.235 4.010 4.340 -0.158 0.000 0.091 60 R C 0.289 176.654 176.300 0.108 0.000 0.933 60 R CA 1.352 57.500 56.100 0.079 0.000 1.938 60 R CB -1.787 28.547 30.300 0.057 0.000 0.530 60 R HN 0.398 nan 8.270 nan 0.000 0.704 61 L N 1.148 122.449 121.223 0.130 0.000 2.287 61 L HA 0.686 4.931 4.340 -0.158 0.000 0.287 61 L C 0.385 177.077 176.870 -0.296 0.000 1.022 61 L CA 0.372 55.197 54.840 -0.025 0.000 0.814 61 L CB 1.598 43.664 42.059 0.011 0.000 1.217 61 L HN 0.357 nan 8.230 nan 0.000 0.420 62 G N 3.150 111.524 108.800 -0.709 0.000 2.685 62 G HA2 0.833 4.698 3.960 -0.158 0.000 0.298 62 G HA3 0.833 4.698 3.960 -0.158 0.000 0.298 62 G C -1.675 172.903 174.900 -0.537 0.000 1.277 62 G CA -0.381 43.955 45.100 -1.273 0.000 0.986 62 G HN 0.930 nan 8.290 nan 0.000 0.487 63 A N -0.613 121.936 122.820 -0.452 0.000 2.355 63 A HA 0.792 5.017 4.320 -0.158 0.000 0.324 63 A C -1.565 175.998 177.584 -0.034 0.000 1.117 63 A CA -0.647 51.359 52.037 -0.052 0.000 0.785 63 A CB 1.261 20.256 19.000 -0.008 0.000 1.254 63 A HN 0.597 nan 8.150 nan 0.000 0.453 64 F N 1.698 121.756 119.950 0.179 0.000 2.450 64 F HA 0.586 5.031 4.527 -0.137 0.000 0.332 64 F C -0.335 175.702 175.800 0.395 0.000 1.093 64 F CA -0.748 57.392 58.000 0.232 0.000 1.003 64 F CB 1.390 40.581 39.000 0.319 0.000 1.151 64 F HN 0.281 nan 8.300 nan 0.000 0.474 65 I N 4.698 125.694 120.570 0.711 0.000 2.382 65 I HA 0.163 4.238 4.170 -0.158 0.000 0.285 65 I C -0.910 175.581 176.117 0.625 0.000 1.007 65 I CA -0.617 61.063 61.300 0.634 0.000 1.142 65 I CB 1.107 39.437 38.000 0.549 0.000 1.289 65 I HN 0.537 nan 8.210 nan 0.000 0.453 66 H N 5.724 125.127 119.070 0.555 0.000 2.685 66 H HA 0.301 4.779 4.556 -0.130 0.000 0.286 66 H C -1.203 174.542 175.328 0.696 0.000 1.102 66 H CA 0.060 56.404 56.048 0.494 0.000 1.254 66 H CB 0.711 30.691 29.762 0.364 0.000 1.397 66 H HN 0.475 nan 8.280 nan 0.000 0.473 67 W N 3.599 125.169 121.300 0.450 0.000 2.830 67 W HA 0.587 5.147 4.660 -0.166 0.000 0.335 67 W C -0.518 176.033 176.519 0.054 0.000 1.043 67 W CA -0.703 56.843 57.345 0.335 0.000 1.239 67 W CB 1.586 31.296 29.460 0.418 0.000 1.378 67 W HN 0.678 nan 8.180 nan 0.000 0.456 68 G N 2.753 111.241 108.800 -0.520 0.000 2.561 68 G HA2 0.231 4.096 3.960 -0.158 0.000 0.310 68 G HA3 0.231 4.096 3.960 -0.158 0.000 0.310 68 G C -0.143 174.186 174.900 -0.952 0.000 1.292 68 G CA -0.744 43.829 45.100 -0.878 0.000 0.811 68 G HN 0.392 nan 8.290 nan 0.000 0.482 69 L N -0.057 120.711 121.223 -0.759 0.000 2.131 69 L HA -0.095 4.150 4.340 -0.158 0.000 0.210 69 L C 2.749 179.453 176.870 -0.276 0.000 1.092 69 L CA 1.615 56.097 54.840 -0.597 0.000 0.759 69 L CB -0.688 40.936 42.059 -0.724 0.000 0.903 69 L HN 0.710 nan 8.230 nan 0.000 0.435 70 Y N -0.748 119.712 120.300 0.267 0.000 2.365 70 Y HA -0.129 4.337 4.550 -0.139 0.000 0.287 70 Y C 2.447 178.558 175.900 0.351 0.000 1.162 70 Y CA 0.515 58.885 58.100 0.450 0.000 1.260 70 Y CB -1.339 37.414 38.460 0.488 0.000 0.976 70 Y HN 0.059 nan 8.280 nan 0.000 0.548 71 A N 1.059 124.040 122.820 0.268 0.000 2.070 71 A HA -0.072 4.153 4.320 -0.158 0.000 0.220 71 A C 2.156 179.872 177.584 0.219 0.000 1.159 71 A CA 1.646 53.911 52.037 0.379 0.000 0.656 71 A CB -1.023 18.202 19.000 0.375 0.000 0.800 71 A HN 0.592 nan 8.150 nan 0.000 0.453 72 I N 0.417 121.046 120.570 0.097 0.000 2.110 72 I HA -0.124 3.951 4.170 -0.158 0.000 0.236 72 I C -0.110 176.064 176.117 0.095 0.000 1.068 72 I CA 1.292 62.603 61.300 0.019 0.000 1.333 72 I CB -1.161 36.793 38.000 -0.078 0.000 1.054 72 I HN 0.233 nan 8.210 nan 0.000 0.402 73 P HA -0.094 nan 4.420 nan 0.000 0.218 73 P C 1.070 178.544 177.300 0.290 0.000 1.149 73 P CA 1.686 64.937 63.100 0.251 0.000 0.817 73 P CB -0.156 31.825 31.700 0.469 0.000 0.785 74 G N -0.269 108.754 108.800 0.372 0.000 2.273 74 G HA2 -0.092 3.773 3.960 -0.158 0.000 0.280 74 G HA3 -0.092 3.773 3.960 -0.158 0.000 0.280 74 G C 0.875 175.805 174.900 0.050 0.000 1.047 74 G CA 0.471 45.800 45.100 0.382 0.000 0.869 74 G HN 0.694 nan 8.290 nan 0.000 0.502 75 G N -1.300 107.596 108.800 0.161 0.000 2.176 75 G HA2 -0.210 3.655 3.960 -0.158 0.000 0.253 75 G HA3 -0.210 3.655 3.960 -0.158 0.000 0.253 75 G C 0.087 175.136 174.900 0.249 0.000 0.979 75 G CA 1.156 46.296 45.100 0.066 0.000 0.641 75 G HN 1.511 nan 8.290 nan 0.000 0.530 76 E N -0.184 120.192 120.200 0.293 0.000 2.158 76 E HA 0.490 4.745 4.350 -0.158 0.000 0.271 76 E C -0.973 175.925 176.600 0.498 0.000 0.911 76 E CA -1.244 55.377 56.400 0.368 0.000 0.767 76 E CB 0.804 30.630 29.700 0.210 0.000 1.120 76 E HN 0.267 nan 8.360 nan 0.000 0.405 77 W N 5.703 127.213 121.300 0.350 0.000 2.619 77 W HA 0.261 4.825 4.660 -0.160 0.000 0.327 77 W C -0.705 175.969 176.519 0.258 0.000 1.027 77 W CA -0.523 56.995 57.345 0.288 0.000 1.233 77 W CB 0.727 30.355 29.460 0.281 0.000 1.370 77 W HN 0.825 nan 8.180 nan 0.000 0.453 78 N N 3.621 122.228 118.700 -0.154 0.000 2.727 78 N HA -0.219 4.426 4.740 -0.158 0.000 0.251 78 N C 0.817 176.349 175.510 0.037 0.000 1.040 78 N CA 0.883 53.886 53.050 -0.080 0.000 0.712 78 N CB -1.128 37.369 38.487 0.016 0.000 0.912 78 N HN 0.888 nan 8.380 nan 0.000 0.545 79 G N -0.259 108.562 108.800 0.035 0.000 2.184 79 G HA2 -0.399 3.466 3.960 -0.158 0.000 0.264 79 G HA3 -0.399 3.466 3.960 -0.158 0.000 0.264 79 G C 0.033 174.981 174.900 0.080 0.000 0.975 79 G CA 0.988 46.118 45.100 0.049 0.000 0.642 79 G HN 0.621 nan 8.290 nan 0.000 0.536 80 K N 0.658 121.138 120.400 0.134 0.000 2.307 80 K HA 0.601 4.826 4.320 -0.158 0.000 0.263 80 K C 0.152 176.856 176.600 0.174 0.000 0.973 80 K CA -0.777 55.562 56.287 0.086 0.000 0.846 80 K CB 1.509 34.002 32.500 -0.012 0.000 1.100 80 K HN 0.015 nan 8.250 nan 0.000 0.438 81 V N 5.728 125.719 119.914 0.129 0.000 2.455 81 V HA 0.130 4.155 4.120 -0.158 0.000 0.273 81 V C -0.492 175.727 176.094 0.207 0.000 1.045 81 V CA -0.238 62.195 62.300 0.222 0.000 0.976 81 V CB -0.146 31.796 31.823 0.198 0.000 0.993 81 V HN 0.631 nan 8.190 nan 0.000 0.475 82 Y N 2.406 122.862 120.300 0.260 0.000 2.334 82 Y HA 0.453 4.901 4.550 -0.171 0.000 0.328 82 Y C 1.508 177.557 175.900 0.249 0.000 1.130 82 Y CA -0.052 58.182 58.100 0.223 0.000 1.163 82 Y CB 1.552 40.177 38.460 0.275 0.000 1.207 82 Y HN 0.674 nan 8.280 nan 0.000 0.471 83 G N 1.722 110.627 108.800 0.175 0.000 2.511 83 G HA2 0.011 3.876 3.960 -0.158 0.000 0.217 83 G HA3 0.011 3.876 3.960 -0.158 0.000 0.217 83 G C 0.848 175.721 174.900 -0.046 0.000 1.133 83 G CA 0.383 45.499 45.100 0.028 0.000 0.792 83 G HN 0.873 nan 8.290 nan 0.000 0.539 84 G N -0.011 108.690 108.800 -0.166 0.000 2.664 84 G HA2 0.456 4.321 3.960 -0.158 0.000 0.242 84 G HA3 0.456 4.321 3.960 -0.158 0.000 0.242 84 G C 0.465 175.585 174.900 0.367 0.000 1.225 84 G CA 0.159 45.067 45.100 -0.321 0.000 0.849 84 G HN 0.619 nan 8.290 nan 0.000 0.581 85 A N 0.297 123.453 122.820 0.559 0.000 2.548 85 A HA 0.465 4.690 4.320 -0.158 0.000 0.247 85 A C 1.829 179.827 177.584 0.689 0.000 1.067 85 A CA 0.729 53.099 52.037 0.555 0.000 0.757 85 A CB 0.032 19.358 19.000 0.544 0.000 0.996 85 A HN 1.773 nan 8.150 nan 0.000 0.504 86 A N 2.348 125.507 122.820 0.564 0.000 1.948 86 A HA -0.176 4.049 4.320 -0.158 0.000 0.220 86 A C 1.924 179.698 177.584 0.315 0.000 1.177 86 A CA 1.816 54.151 52.037 0.497 0.000 0.636 86 A CB -0.366 18.913 19.000 0.466 0.000 0.815 86 A HN 0.972 nan 8.150 nan 0.000 0.449 87 E N -1.425 118.805 120.200 0.050 0.000 2.409 87 E HA -0.199 4.056 4.350 -0.158 0.000 0.198 87 E C 1.013 177.477 176.600 -0.226 0.000 1.024 87 E CA 0.758 56.829 56.400 -0.550 0.000 0.861 87 E CB -0.438 28.478 29.700 -1.306 0.000 0.788 87 E HN 0.812 nan 8.360 nan 0.000 0.521 88 W N 0.743 121.973 121.300 -0.117 0.000 3.316 88 W HA 0.252 4.828 4.660 -0.141 0.000 0.327 88 W C 1.636 177.637 176.519 -0.864 0.000 1.232 88 W CA -0.514 56.610 57.345 -0.369 0.000 1.805 88 W CB 0.021 29.173 29.460 -0.513 0.000 1.090 88 W HN 0.087 nan 8.180 nan 0.000 0.654 89 L N 1.613 122.667 121.223 -0.282 0.000 2.081 89 L HA -0.238 4.007 4.340 -0.158 0.000 0.212 89 L C 2.538 178.994 176.870 -0.690 0.000 1.080 89 L CA 1.975 56.637 54.840 -0.296 0.000 0.754 89 L CB -0.631 41.513 42.059 0.142 0.000 0.893 89 L HN -0.013 nan 8.230 nan 0.000 0.433 90 K N -1.277 118.433 120.400 -1.150 0.000 2.089 90 K HA -0.246 3.979 4.320 -0.158 0.000 0.210 90 K C 2.309 178.364 176.600 -0.908 0.000 1.048 90 K CA 1.803 57.338 56.287 -1.254 0.000 0.926 90 K CB -0.289 31.240 32.500 -1.618 0.000 0.714 90 K HN 0.465 nan 8.250 nan 0.000 0.448 91 S N -0.286 114.851 115.700 -0.938 0.000 2.345 91 S HA -0.108 4.267 4.470 -0.158 0.000 0.219 91 S C 1.665 176.041 174.600 -0.374 0.000 1.031 91 S CA 1.120 58.877 58.200 -0.738 0.000 0.984 91 S CB -0.383 62.402 63.200 -0.693 0.000 0.874 91 S HN 0.559 nan 8.310 nan 0.000 0.451 92 W N 1.238 122.413 121.300 -0.208 0.000 2.363 92 W HA 0.089 4.641 4.660 -0.180 0.000 0.296 92 W C 2.393 178.707 176.519 -0.341 0.000 1.212 92 W CA 0.247 57.462 57.345 -0.216 0.000 1.260 92 W CB -0.199 29.111 29.460 -0.251 0.000 1.131 92 W HN 0.357 nan 8.180 nan 0.000 0.530 93 A N 0.028 122.631 122.820 -0.362 0.000 2.345 93 A HA 0.144 4.369 4.320 -0.158 0.000 0.225 93 A C 0.724 178.194 177.584 -0.190 0.000 1.243 93 A CA 0.018 51.874 52.037 -0.300 0.000 0.875 93 A CB -0.257 18.433 19.000 -0.516 0.000 0.929 93 A HN 0.050 nan 8.150 nan 0.000 0.502 94 K N -0.620 119.649 120.400 -0.218 0.000 3.257 94 K HA -0.124 4.101 4.320 -0.158 0.000 0.270 94 K C -0.471 176.011 176.600 -0.197 0.000 0.984 94 K CA 0.715 56.893 56.287 -0.181 0.000 0.739 94 K CB -2.931 29.536 32.500 -0.055 0.000 1.351 94 K HN 0.310 nan 8.250 nan 0.000 0.463 95 V N 2.090 121.801 119.914 -0.337 0.000 2.364 95 V HA 0.216 4.241 4.120 -0.158 0.000 0.272 95 V C -1.321 174.670 176.094 -0.173 0.000 1.036 95 V CA -1.608 60.536 62.300 -0.260 0.000 0.880 95 V CB 1.185 32.723 31.823 -0.476 0.000 0.991 95 V HN 0.164 nan 8.190 nan 0.000 0.460 96 P HA 0.030 nan 4.420 nan 0.000 0.267 96 P C 0.755 178.058 177.300 0.006 0.000 1.201 96 P CA 0.178 63.258 63.100 -0.032 0.000 0.775 96 P CB 0.894 32.608 31.700 0.023 0.000 0.854 97 A N 3.289 126.102 122.820 -0.011 0.000 1.892 97 A HA -0.240 3.985 4.320 -0.158 0.000 0.218 97 A C 1.851 179.463 177.584 0.047 0.000 1.188 97 A CA 2.034 54.078 52.037 0.012 0.000 0.631 97 A CB -1.286 17.707 19.000 -0.011 0.000 0.822 97 A HN 0.574 nan 8.150 nan 0.000 0.447 98 D N -0.931 119.503 120.400 0.056 0.000 2.123 98 D HA -0.196 4.349 4.640 -0.158 0.000 0.196 98 D C 1.911 178.274 176.300 0.104 0.000 0.992 98 D CA 1.695 55.745 54.000 0.083 0.000 0.833 98 D CB -0.267 40.585 40.800 0.087 0.000 0.954 98 D HN 0.788 nan 8.370 nan 0.000 0.455 99 E N 0.058 120.336 120.200 0.129 0.000 2.107 99 E HA -0.128 4.127 4.350 -0.158 0.000 0.191 99 E C 2.061 178.796 176.600 0.225 0.000 0.982 99 E CA 0.360 56.867 56.400 0.178 0.000 0.809 99 E CB -0.104 29.727 29.700 0.219 0.000 0.756 99 E HN 0.372 nan 8.360 nan 0.000 0.459 100 W N 1.290 122.596 121.300 0.009 0.000 2.355 100 W HA -0.180 4.384 4.660 -0.160 0.000 0.309 100 W C 1.524 178.031 176.519 -0.019 0.000 1.206 100 W CA 0.968 58.295 57.345 -0.031 0.000 1.284 100 W CB -0.176 29.199 29.460 -0.142 0.000 1.145 100 W HN 0.111 nan 8.180 nan 0.000 0.502 101 L N 0.911 122.150 121.223 0.027 0.000 2.291 101 L HA -0.147 4.098 4.340 -0.158 0.000 0.214 101 L C 2.406 179.231 176.870 -0.075 0.000 1.120 101 L CA 0.955 55.739 54.840 -0.092 0.000 0.799 101 L CB -0.688 41.271 42.059 -0.167 0.000 0.925 101 L HN -0.159 nan 8.230 nan 0.000 0.446 102 K N 0.301 120.687 120.400 -0.024 0.000 2.360 102 K HA -0.131 4.094 4.320 -0.158 0.000 0.201 102 K C 1.919 178.458 176.600 -0.102 0.000 1.046 102 K CA 0.868 57.143 56.287 -0.021 0.000 0.940 102 K CB -0.162 32.351 32.500 0.021 0.000 0.748 102 K HN 0.347 nan 8.250 nan 0.000 0.465 103 L N 0.415 121.504 121.223 -0.223 0.000 2.261 103 L HA -0.199 4.046 4.340 -0.158 0.000 0.216 103 L C 2.235 178.934 176.870 -0.284 0.000 1.114 103 L CA 0.860 55.517 54.840 -0.305 0.000 0.777 103 L CB -0.413 41.309 42.059 -0.562 0.000 0.910 103 L HN 0.285 nan 8.230 nan 0.000 0.440 104 M N -0.438 118.989 119.600 -0.289 0.000 2.144 104 M HA -0.268 4.117 4.480 -0.158 0.000 0.260 104 M C 1.568 177.833 176.300 -0.057 0.000 1.067 104 M CA 1.693 56.859 55.300 -0.223 0.000 1.095 104 M CB -0.506 32.028 32.600 -0.109 0.000 1.365 104 M HN 0.192 nan 8.290 nan 0.000 0.406 105 D N 0.098 120.470 120.400 -0.047 0.000 2.265 105 D HA -0.152 4.393 4.640 -0.158 0.000 0.208 105 D C 1.529 177.818 176.300 -0.020 0.000 0.977 105 D CA 1.140 55.130 54.000 -0.016 0.000 0.871 105 D CB -0.191 40.597 40.800 -0.020 0.000 0.925 105 D HN 0.531 nan 8.370 nan 0.000 0.485 106 Q N -1.113 118.658 119.800 -0.048 0.000 2.282 106 Q HA 0.030 4.275 4.340 -0.158 0.000 0.206 106 Q C 0.266 176.231 176.000 -0.059 0.000 0.878 106 Q CA -0.397 55.370 55.803 -0.061 0.000 0.944 106 Q CB 0.487 29.170 28.738 -0.092 0.000 1.100 106 Q HN 0.353 nan 8.270 nan 0.000 0.509 107 W N 2.346 123.512 121.300 -0.222 0.000 2.666 107 W HA 0.155 4.717 4.660 -0.163 0.000 0.365 107 W C -0.627 175.797 176.519 -0.159 0.000 1.224 107 W CA 0.352 57.535 57.345 -0.269 0.000 1.515 107 W CB 0.089 29.338 29.460 -0.351 0.000 1.562 107 W HN 0.040 nan 8.180 nan 0.000 0.455 108 N N 7.285 125.651 118.700 -0.556 0.000 2.700 108 N HA 0.179 4.824 4.740 -0.158 0.000 0.242 108 N C -2.782 172.411 175.510 -0.529 0.000 1.541 108 N CA -1.229 51.596 53.050 -0.376 0.000 0.764 108 N CB 0.874 39.301 38.487 -0.100 0.000 1.319 108 N HN 0.033 nan 8.380 nan 0.000 0.518 109 P HA 0.086 nan 4.420 nan 0.000 0.256 109 P C 0.878 177.965 177.300 -0.356 0.000 1.688 109 P CA -0.055 62.636 63.100 -0.681 0.000 1.162 109 P CB 0.595 31.841 31.700 -0.757 0.000 1.870 110 T N 1.841 116.324 114.554 -0.119 0.000 2.849 110 T HA -0.126 4.129 4.350 -0.158 0.000 0.270 110 T C 1.314 176.074 174.700 0.100 0.000 1.066 110 T CA 1.382 63.522 62.100 0.067 0.000 1.130 110 T CB -0.296 68.596 68.868 0.040 0.000 0.864 110 T HN 0.268 nan 8.240 nan 0.000 0.481 111 K N -0.075 120.364 120.400 0.066 0.000 2.444 111 K HA 0.131 4.356 4.320 -0.158 0.000 0.193 111 K C 0.332 177.015 176.600 0.138 0.000 1.024 111 K CA -0.403 55.937 56.287 0.088 0.000 1.077 111 K CB -0.024 32.512 32.500 0.060 0.000 0.833 111 K HN 0.409 nan 8.250 nan 0.000 0.517 112 F N 3.106 123.060 119.950 0.007 0.000 2.608 112 F HA -0.058 4.373 4.527 -0.160 0.000 0.380 112 F C -0.024 175.747 175.800 -0.049 0.000 1.083 112 F CA 0.031 57.998 58.000 -0.055 0.000 1.266 112 F CB 0.387 39.307 39.000 -0.134 0.000 1.076 112 F HN -0.068 nan 8.300 nan 0.000 0.574 113 D N 5.181 125.024 120.400 -0.929 0.000 2.478 113 D HA 0.320 4.865 4.640 -0.158 0.000 0.240 113 D C 0.322 176.018 176.300 -1.007 0.000 1.364 113 D CA 0.030 53.598 54.000 -0.719 0.000 0.987 113 D CB 1.496 42.153 40.800 -0.239 0.000 1.328 113 D HN 0.649 nan 8.370 nan 0.000 0.584 114 A N 4.495 126.609 122.820 -1.177 0.000 1.933 114 A HA -0.177 4.048 4.320 -0.158 0.000 0.218 114 A C 1.901 179.240 177.584 -0.408 0.000 1.175 114 A CA 1.237 52.753 52.037 -0.868 0.000 0.628 114 A CB -0.213 18.511 19.000 -0.459 0.000 0.814 114 A HN 0.599 nan 8.150 nan 0.000 0.444 115 K N -0.425 119.806 120.400 -0.282 0.000 2.103 115 K HA -0.168 4.057 4.320 -0.158 0.000 0.207 115 K C 2.123 178.672 176.600 -0.085 0.000 1.048 115 K CA 1.558 57.755 56.287 -0.150 0.000 0.930 115 K CB -0.155 32.281 32.500 -0.106 0.000 0.716 115 K HN 0.432 nan 8.250 nan 0.000 0.444 116 K N -0.232 120.130 120.400 -0.063 0.000 2.155 116 K HA -0.123 4.102 4.320 -0.158 0.000 0.203 116 K C 1.782 178.455 176.600 0.122 0.000 1.052 116 K CA 0.846 57.149 56.287 0.026 0.000 0.948 116 K CB 0.046 32.578 32.500 0.054 0.000 0.728 116 K HN 0.145 nan 8.250 nan 0.000 0.448 117 W N 0.855 122.051 121.300 -0.174 0.000 2.379 117 W HA -0.057 4.510 4.660 -0.155 0.000 0.307 117 W C 2.340 178.803 176.519 -0.093 0.000 1.200 117 W CA 1.176 58.464 57.345 -0.095 0.000 1.297 117 W CB -0.950 28.477 29.460 -0.055 0.000 1.140 117 W HN 0.125 nan 8.180 nan 0.000 0.507 118 A N 0.225 123.066 122.820 0.035 0.000 1.908 118 A HA -0.207 4.018 4.320 -0.158 0.000 0.218 118 A C 2.119 179.749 177.584 0.078 0.000 1.181 118 A CA 1.794 53.871 52.037 0.067 0.000 0.627 118 A CB -0.619 18.340 19.000 -0.068 0.000 0.818 118 A HN 0.078 nan 8.150 nan 0.000 0.445 119 K N -0.900 119.506 120.400 0.011 0.000 2.057 119 K HA -0.142 4.083 4.320 -0.158 0.000 0.207 119 K C 2.078 178.646 176.600 -0.054 0.000 1.049 119 K CA 1.611 57.888 56.287 -0.017 0.000 0.931 119 K CB -0.484 32.000 32.500 -0.027 0.000 0.714 119 K HN 0.684 nan 8.250 nan 0.000 0.440 120 M N 0.382 119.917 119.600 -0.108 0.000 2.080 120 M HA -0.201 4.184 4.480 -0.158 0.000 0.260 120 M C 2.105 178.273 176.300 -0.220 0.000 1.068 120 M CA 1.926 57.086 55.300 -0.233 0.000 1.109 120 M CB -0.154 32.161 32.600 -0.475 0.000 1.342 120 M HN 0.119 nan 8.290 nan 0.000 0.405 121 A N 0.375 123.102 122.820 -0.155 0.000 1.877 121 A HA -0.222 4.003 4.320 -0.158 0.000 0.216 121 A C 2.201 179.742 177.584 -0.071 0.000 1.186 121 A CA 2.020 53.980 52.037 -0.129 0.000 0.620 121 A CB -0.827 18.167 19.000 -0.010 0.000 0.822 121 A HN 0.569 nan 8.150 nan 0.000 0.443 122 K N -0.289 120.098 120.400 -0.021 0.000 2.057 122 K HA -0.177 4.048 4.320 -0.158 0.000 0.207 122 K C 1.881 178.468 176.600 -0.022 0.000 1.049 122 K CA 1.719 57.996 56.287 -0.016 0.000 0.931 122 K CB -0.182 32.316 32.500 -0.003 0.000 0.714 122 K HN 0.665 nan 8.250 nan 0.000 0.440 123 E N 0.183 120.360 120.200 -0.039 0.000 2.204 123 E HA -0.172 4.083 4.350 -0.158 0.000 0.194 123 E C 1.870 178.463 176.600 -0.011 0.000 0.989 123 E CA 0.804 57.187 56.400 -0.028 0.000 0.824 123 E CB -0.061 29.613 29.700 -0.043 0.000 0.756 123 E HN 0.323 nan 8.360 nan 0.000 0.477 124 M N -0.258 119.324 119.600 -0.031 0.000 2.476 124 M HA -0.032 4.353 4.480 -0.158 0.000 0.262 124 M C 1.001 177.337 176.300 0.060 0.000 1.079 124 M CA 1.406 56.709 55.300 0.005 0.000 1.104 124 M CB 0.224 32.799 32.600 -0.041 0.000 1.409 124 M HN 0.255 nan 8.290 nan 0.000 0.467 125 G N 1.171 110.008 108.800 0.062 0.000 2.136 125 G HA2 -0.254 3.611 3.960 -0.158 0.000 0.242 125 G HA3 -0.254 3.611 3.960 -0.158 0.000 0.242 125 G C 0.176 175.172 174.900 0.160 0.000 0.989 125 G CA 0.506 45.695 45.100 0.149 0.000 0.682 125 G HN 0.669 nan 8.290 nan 0.000 0.522 126 T N -1.997 112.578 114.554 0.033 0.000 2.918 126 T HA 0.617 4.872 4.350 -0.158 0.000 0.302 126 T C 1.076 175.750 174.700 -0.043 0.000 1.045 126 T CA 0.115 62.193 62.100 -0.037 0.000 1.114 126 T CB 1.758 70.528 68.868 -0.164 0.000 0.965 126 T HN 0.022 nan 8.240 nan 0.000 0.540 127 K N 1.176 121.563 120.400 -0.021 0.000 2.353 127 K HA 0.176 4.401 4.320 -0.158 0.000 0.195 127 K C -0.262 176.362 176.600 0.041 0.000 1.031 127 K CA 0.203 56.494 56.287 0.007 0.000 1.079 127 K CB 0.124 32.659 32.500 0.058 0.000 0.857 127 K HN 0.916 nan 8.250 nan 0.000 0.535 128 Y N -3.317 116.827 120.300 -0.260 0.000 2.592 128 Y HA 0.584 5.039 4.550 -0.157 0.000 0.334 128 Y C -1.129 174.485 175.900 -0.477 0.000 1.136 128 Y CA -1.473 56.382 58.100 -0.409 0.000 1.042 128 Y CB 1.147 39.249 38.460 -0.597 0.000 1.325 128 Y HN -0.331 nan 8.280 nan 0.000 0.457 129 V N 2.776 122.402 119.914 -0.480 0.000 2.638 129 V HA 0.444 4.468 4.120 -0.158 0.000 0.306 129 V C -0.860 174.989 176.094 -0.407 0.000 1.052 129 V CA -1.253 60.716 62.300 -0.552 0.000 0.885 129 V CB 1.944 33.259 31.823 -0.847 0.000 0.999 129 V HN 0.748 nan 8.190 nan 0.000 0.424 130 K N 5.295 125.406 120.400 -0.482 0.000 2.185 130 K HA 0.729 4.954 4.320 -0.158 0.000 0.269 130 K C -1.148 175.255 176.600 -0.328 0.000 0.987 130 K CA -0.403 55.564 56.287 -0.534 0.000 0.865 130 K CB 1.951 33.694 32.500 -1.260 0.000 1.090 130 K HN 0.508 nan 8.250 nan 0.000 0.450 131 I N 1.833 122.425 120.570 0.037 0.000 2.465 131 I HA 0.102 4.177 4.170 -0.158 0.000 0.291 131 I C 0.379 176.663 176.117 0.279 0.000 1.014 131 I CA -1.014 60.427 61.300 0.234 0.000 1.093 131 I CB 2.111 40.291 38.000 0.301 0.000 1.267 131 I HN 0.611 nan 8.210 nan 0.000 0.431 132 T N 0.333 115.022 114.554 0.225 0.000 2.771 132 T HA 0.021 4.276 4.350 -0.158 0.000 0.277 132 T C 1.287 176.070 174.700 0.138 0.000 0.919 132 T CA -0.158 61.975 62.100 0.054 0.000 1.163 132 T CB 0.132 68.894 68.868 -0.177 0.000 0.876 132 T HN 0.873 nan 8.240 nan 0.000 0.545 133 T N 0.271 114.922 114.554 0.163 0.000 2.857 133 T HA 0.038 4.293 4.350 -0.158 0.000 0.266 133 T C 0.585 175.431 174.700 0.244 0.000 1.048 133 T CA 0.450 62.612 62.100 0.104 0.000 1.139 133 T CB -0.072 68.695 68.868 -0.168 0.000 0.874 133 T HN 0.699 nan 8.240 nan 0.000 0.455 134 K N 0.402 120.896 120.400 0.156 0.000 2.616 134 K HA 0.203 4.428 4.320 -0.158 0.000 0.255 134 K C -1.183 175.426 176.600 0.015 0.000 0.995 134 K CA -0.745 55.554 56.287 0.020 0.000 0.860 134 K CB 1.322 33.761 32.500 -0.102 0.000 1.264 134 K HN 0.315 nan 8.250 nan 0.000 0.451 135 H N 2.159 121.196 119.070 -0.055 0.000 2.423 135 H HA 0.183 4.643 4.556 -0.160 0.000 0.309 135 H C 0.791 175.943 175.328 -0.293 0.000 1.584 135 H CA 0.208 56.163 56.048 -0.154 0.000 1.504 135 H CB 0.894 30.583 29.762 -0.123 0.000 1.740 135 H HN 0.708 nan 8.280 nan 0.000 0.744 136 H N 0.381 119.091 119.070 -0.599 0.000 2.387 136 H HA -0.155 4.302 4.556 -0.164 0.000 0.299 136 H C 1.939 176.621 175.328 -1.077 0.000 1.099 136 H CA 1.587 56.905 56.048 -1.217 0.000 1.315 136 H CB -0.280 28.139 29.762 -2.238 0.000 1.380 136 H HN 0.684 nan 8.280 nan 0.000 0.513 137 E N 0.254 120.215 120.200 -0.397 0.000 2.209 137 E HA -0.110 4.145 4.350 -0.158 0.000 0.196 137 E C 1.516 178.148 176.600 0.054 0.000 0.993 137 E CA 0.975 57.385 56.400 0.018 0.000 0.819 137 E CB -0.168 29.741 29.700 0.349 0.000 0.745 137 E HN 0.457 nan 8.360 nan 0.000 0.477 138 G N 0.835 109.636 108.800 0.001 0.000 2.175 138 G HA2 -0.321 3.544 3.960 -0.158 0.000 0.244 138 G HA3 -0.321 3.544 3.960 -0.158 0.000 0.244 138 G C -0.105 174.848 174.900 0.088 0.000 0.982 138 G CA 0.011 45.127 45.100 0.026 0.000 0.641 138 G HN 0.401 nan 8.290 nan 0.000 0.527 139 F N 2.888 122.803 119.950 -0.057 0.000 2.472 139 F HA 0.552 4.983 4.527 -0.161 0.000 0.364 139 F C 0.865 176.538 175.800 -0.212 0.000 1.090 139 F CA -0.873 57.046 58.000 -0.136 0.000 1.188 139 F CB 0.284 39.155 39.000 -0.216 0.000 1.105 139 F HN 0.202 nan 8.300 nan 0.000 0.536 140 C N 7.900 126.683 119.300 -0.861 0.000 2.435 140 C HA 0.230 4.595 4.460 -0.158 0.000 0.375 140 C C 1.749 176.106 174.990 -1.055 0.000 1.281 140 C CA -0.818 57.669 59.018 -0.885 0.000 1.963 140 C CB 0.262 27.248 27.740 -1.256 0.000 2.490 140 C HN 0.920 nan 8.230 nan 0.000 0.557 141 L N 1.745 122.675 121.223 -0.487 0.000 2.610 141 L HA 0.091 4.336 4.340 -0.158 0.000 0.232 141 L C 0.355 177.178 176.870 -0.078 0.000 1.149 141 L CA 0.474 55.107 54.840 -0.344 0.000 0.872 141 L CB -0.351 41.648 42.059 -0.101 0.000 0.992 141 L HN 0.868 nan 8.230 nan 0.000 0.447 142 W N -0.813 120.327 121.300 -0.267 0.000 2.864 142 W HA 0.459 5.022 4.660 -0.161 0.000 0.343 142 W C -2.642 173.821 176.519 -0.094 0.000 1.109 142 W CA -2.414 54.869 57.345 -0.103 0.000 1.192 142 W CB 0.477 29.947 29.460 0.016 0.000 1.426 142 W HN -0.316 nan 8.180 nan 0.000 0.529 143 P HA 0.003 nan 4.420 nan 0.000 0.237 143 P C 0.177 177.289 177.300 -0.314 0.000 1.788 143 P CA 0.330 63.284 63.100 -0.243 0.000 1.061 143 P CB 0.368 32.033 31.700 -0.059 0.000 1.967 144 S N 1.879 117.131 115.700 -0.747 0.000 2.552 144 S HA -0.023 4.352 4.470 -0.158 0.000 0.289 144 S C 1.382 175.840 174.600 -0.236 0.000 1.304 144 S CA -0.177 57.761 58.200 -0.438 0.000 1.063 144 S CB 0.288 63.121 63.200 -0.612 0.000 0.848 144 S HN 0.290 nan 8.310 nan 0.000 0.499 145 K N 3.064 123.332 120.400 -0.220 0.000 2.432 145 K HA -0.009 4.216 4.320 -0.158 0.000 0.196 145 K C 0.161 176.449 176.600 -0.520 0.000 1.038 145 K CA 0.947 56.975 56.287 -0.431 0.000 0.986 145 K CB -0.016 32.100 32.500 -0.641 0.000 0.782 145 K HN 0.824 nan 8.250 nan 0.000 0.485 146 Y N -0.694 119.610 120.300 0.007 0.000 2.458 146 Y HA 0.156 4.610 4.550 -0.159 0.000 0.256 146 Y C 0.575 176.585 175.900 0.183 0.000 1.159 146 Y CA -0.039 58.117 58.100 0.094 0.000 1.261 146 Y CB 1.098 39.605 38.460 0.079 0.000 1.119 146 Y HN -0.150 nan 8.280 nan 0.000 0.524 147 T N -0.520 114.109 114.554 0.125 0.000 2.853 147 T HA 0.214 4.469 4.350 -0.158 0.000 0.311 147 T C 0.270 174.888 174.700 -0.136 0.000 1.307 147 T CA -0.808 61.328 62.100 0.059 0.000 1.019 147 T CB 1.292 70.287 68.868 0.212 0.000 1.264 147 T HN 0.226 nan 8.240 nan 0.000 0.497 148 K N 1.382 121.604 120.400 -0.296 0.000 2.418 148 K HA 0.060 4.285 4.320 -0.158 0.000 0.195 148 K C -0.394 175.992 176.600 -0.357 0.000 1.035 148 K CA 0.468 56.536 56.287 -0.365 0.000 1.003 148 K CB -0.111 32.134 32.500 -0.425 0.000 0.793 148 K HN 0.537 nan 8.250 nan 0.000 0.494 149 Y N 3.189 123.475 120.300 -0.022 0.000 2.667 149 Y HA 0.150 4.606 4.550 -0.156 0.000 0.340 149 Y C 0.384 176.216 175.900 -0.113 0.000 1.303 149 Y CA -0.293 57.825 58.100 0.029 0.000 1.769 149 Y CB -0.232 38.281 38.460 0.088 0.000 1.804 149 Y HN 0.134 nan 8.280 nan 0.000 0.451 150 T N -4.349 110.144 114.554 -0.102 0.000 2.865 150 T HA 0.356 4.611 4.350 -0.158 0.000 0.294 150 T C 1.022 175.523 174.700 -0.333 0.000 1.119 150 T CA -0.364 61.445 62.100 -0.485 0.000 1.007 150 T CB 0.979 69.554 68.868 -0.487 0.000 1.225 150 T HN 0.126 nan 8.240 nan 0.000 0.515 151 V N -0.340 119.234 119.914 -0.566 0.000 2.453 151 V HA -0.035 3.990 4.120 -0.158 0.000 0.252 151 V C 2.894 178.981 176.094 -0.011 0.000 1.068 151 V CA 2.045 64.227 62.300 -0.197 0.000 1.070 151 V CB -2.088 29.633 31.823 -0.170 0.000 0.664 151 V HN 1.078 nan 8.190 nan 0.000 0.461 152 A N 0.923 123.694 122.820 -0.082 0.000 1.978 152 A HA -0.148 4.077 4.320 -0.158 0.000 0.220 152 A C 1.723 179.304 177.584 -0.004 0.000 1.170 152 A CA 1.965 53.979 52.037 -0.039 0.000 0.636 152 A CB -0.719 18.232 19.000 -0.081 0.000 0.810 152 A HN 0.648 nan 8.150 nan 0.000 0.448 153 N N 0.509 119.211 118.700 0.002 0.000 2.451 153 N HA 0.103 4.748 4.740 -0.158 0.000 0.264 153 N C -0.105 175.447 175.510 0.071 0.000 1.167 153 N CA 0.779 53.841 53.050 0.020 0.000 0.898 153 N CB 0.352 38.830 38.487 -0.015 0.000 1.176 153 N HN 0.665 nan 8.380 nan 0.000 0.507 154 T N -4.118 110.507 114.554 0.118 0.000 2.907 154 T HA 0.461 4.716 4.350 -0.158 0.000 0.290 154 T C -2.116 172.678 174.700 0.157 0.000 1.066 154 T CA -1.800 60.402 62.100 0.171 0.000 1.012 154 T CB 2.514 71.587 68.868 0.341 0.000 1.184 154 T HN -0.319 nan 8.240 nan 0.000 0.522 155 P HA -0.048 nan 4.420 nan 0.000 0.218 155 P C 0.795 178.180 177.300 0.142 0.000 1.148 155 P CA 0.838 64.002 63.100 0.107 0.000 0.822 155 P CB -0.121 31.626 31.700 0.078 0.000 0.784 156 Y N 0.548 120.893 120.300 0.075 0.000 2.337 156 Y HA -0.120 4.336 4.550 -0.156 0.000 0.293 156 Y C 1.566 177.512 175.900 0.077 0.000 1.123 156 Y CA 1.429 59.562 58.100 0.055 0.000 1.201 156 Y CB -0.107 38.368 38.460 0.025 0.000 1.011 156 Y HN -0.182 nan 8.280 nan 0.000 0.545 157 K N -1.266 119.237 120.400 0.171 0.000 3.870 157 K HA -0.310 3.915 4.320 -0.158 0.000 0.370 157 K C 0.426 177.056 176.600 0.050 0.000 0.607 157 K CA 1.775 58.100 56.287 0.065 0.000 1.617 157 K CB -1.210 31.284 32.500 -0.010 0.000 1.221 157 K HN 0.229 nan 8.250 nan 0.000 0.485 158 R N 1.889 122.399 120.500 0.017 0.000 2.643 158 R HA 0.036 4.281 4.340 -0.158 0.000 0.270 158 R C 0.124 176.498 176.300 0.123 0.000 1.061 158 R CA -0.182 55.935 56.100 0.029 0.000 1.107 158 R CB 0.255 30.524 30.300 -0.051 0.000 0.999 158 R HN 0.092 nan 8.270 nan 0.000 0.460 159 D N 3.660 124.125 120.400 0.109 0.000 2.441 159 D HA -0.016 4.529 4.640 -0.158 0.000 0.243 159 D C 1.283 177.664 176.300 0.135 0.000 1.257 159 D CA -0.069 54.009 54.000 0.131 0.000 1.027 159 D CB 0.274 41.181 40.800 0.179 0.000 1.084 159 D HN 0.368 nan 8.370 nan 0.000 0.514 160 I N 2.965 123.591 120.570 0.094 0.000 2.163 160 I HA -0.273 3.802 4.170 -0.158 0.000 0.243 160 I C 2.176 178.334 176.117 0.068 0.000 1.085 160 I CA 0.629 61.946 61.300 0.029 0.000 1.347 160 I CB -0.718 37.253 38.000 -0.048 0.000 1.044 160 I HN 0.402 nan 8.210 nan 0.000 0.408 161 L N 1.541 122.784 121.223 0.034 0.000 2.012 161 L HA -0.124 4.121 4.340 -0.158 0.000 0.210 161 L C 2.490 179.280 176.870 -0.134 0.000 1.073 161 L CA 2.369 57.161 54.840 -0.079 0.000 0.748 161 L CB -1.266 40.647 42.059 -0.243 0.000 0.891 161 L HN 0.226 nan 8.230 nan 0.000 0.431 162 G N -1.373 107.394 108.800 -0.054 0.000 2.440 162 G HA2 -0.270 3.595 3.960 -0.158 0.000 0.218 162 G HA3 -0.270 3.595 3.960 -0.158 0.000 0.218 162 G C 1.445 176.425 174.900 0.133 0.000 1.154 162 G CA 0.844 46.017 45.100 0.122 0.000 0.767 162 G HN 0.545 nan 8.290 nan 0.000 0.552 163 E N -0.052 120.232 120.200 0.139 0.000 2.110 163 E HA -0.055 4.200 4.350 -0.158 0.000 0.193 163 E C 2.586 179.227 176.600 0.068 0.000 0.988 163 E CA 0.570 57.049 56.400 0.133 0.000 0.804 163 E CB -0.169 29.672 29.700 0.236 0.000 0.745 163 E HN 0.407 nan 8.360 nan 0.000 0.458 164 L N 0.342 121.618 121.223 0.089 0.000 2.072 164 L HA -0.153 4.092 4.340 -0.158 0.000 0.205 164 L C 2.485 179.394 176.870 0.064 0.000 1.079 164 L CA 0.542 55.378 54.840 -0.007 0.000 0.752 164 L CB -0.345 41.824 42.059 0.184 0.000 0.906 164 L HN 0.035 nan 8.230 nan 0.000 0.436 165 V N 0.329 120.337 119.914 0.156 0.000 2.255 165 V HA -0.342 3.683 4.120 -0.158 0.000 0.247 165 V C 2.611 178.801 176.094 0.160 0.000 1.051 165 V CA 2.181 64.604 62.300 0.206 0.000 1.018 165 V CB -0.489 31.436 31.823 0.169 0.000 0.641 165 V HN 0.394 nan 8.190 nan 0.000 0.445 166 K N 0.791 121.260 120.400 0.115 0.000 2.009 166 K HA -0.142 4.083 4.320 -0.158 0.000 0.210 166 K C 2.077 178.701 176.600 0.040 0.000 1.049 166 K CA 1.965 58.302 56.287 0.083 0.000 0.929 166 K CB -0.811 31.734 32.500 0.075 0.000 0.714 166 K HN 0.382 nan 8.250 nan 0.000 0.440 167 A N -0.348 122.452 122.820 -0.033 0.000 1.877 167 A HA -0.143 4.082 4.320 -0.158 0.000 0.216 167 A C 2.132 179.688 177.584 -0.046 0.000 1.186 167 A CA 1.659 53.637 52.037 -0.098 0.000 0.620 167 A CB -1.058 17.805 19.000 -0.228 0.000 0.822 167 A HN 0.421 nan 8.150 nan 0.000 0.443 168 Y N 0.832 121.170 120.300 0.063 0.000 2.097 168 Y HA -0.233 4.222 4.550 -0.159 0.000 0.282 168 Y C 2.506 178.426 175.900 0.033 0.000 1.152 168 Y CA 1.526 59.656 58.100 0.051 0.000 1.136 168 Y CB -0.934 37.566 38.460 0.067 0.000 0.975 168 Y HN 0.321 nan 8.280 nan 0.000 0.498 169 N N 0.256 119.077 118.700 0.203 0.000 2.094 169 N HA -0.174 4.471 4.740 -0.158 0.000 0.191 169 N C 1.324 176.881 175.510 0.079 0.000 1.023 169 N CA 1.645 54.766 53.050 0.119 0.000 0.857 169 N CB -0.629 37.920 38.487 0.102 0.000 1.013 169 N HN 0.351 nan 8.380 nan 0.000 0.426 170 D N 0.825 121.264 120.400 0.065 0.000 2.221 170 D HA -0.101 4.444 4.640 -0.158 0.000 0.204 170 D C 1.075 177.396 176.300 0.034 0.000 0.982 170 D CA 0.763 54.786 54.000 0.038 0.000 0.857 170 D CB -0.072 40.740 40.800 0.021 0.000 0.934 170 D HN 0.334 nan 8.370 nan 0.000 0.475 171 E N -0.334 119.897 120.200 0.052 0.000 2.476 171 E HA 0.140 4.395 4.350 -0.158 0.000 0.191 171 E C 1.154 177.774 176.600 0.033 0.000 1.064 171 E CA 0.261 56.687 56.400 0.043 0.000 0.866 171 E CB 0.280 30.019 29.700 0.066 0.000 0.952 171 E HN 0.263 nan 8.360 nan 0.000 0.492 172 G N 1.953 110.775 108.800 0.036 0.000 2.176 172 G HA2 -0.291 3.574 3.960 -0.158 0.000 0.252 172 G HA3 -0.291 3.574 3.960 -0.158 0.000 0.252 172 G C 0.218 175.128 174.900 0.017 0.000 1.024 172 G CA 0.204 45.315 45.100 0.019 0.000 0.755 172 G HN 0.270 nan 8.290 nan 0.000 0.507 173 I N 1.017 121.616 120.570 0.048 0.000 2.336 173 I HA 0.288 4.363 4.170 -0.158 0.000 0.292 173 I C -0.183 175.954 176.117 0.033 0.000 0.991 173 I CA -1.005 60.311 61.300 0.026 0.000 1.227 173 I CB 1.116 39.137 38.000 0.034 0.000 1.366 173 I HN -0.067 nan 8.210 nan 0.000 0.466 174 D N 5.496 125.901 120.400 0.009 0.000 2.362 174 D HA 0.259 4.804 4.640 -0.158 0.000 0.242 174 D C -0.336 175.961 176.300 -0.005 0.000 1.132 174 D CA 0.029 54.044 54.000 0.024 0.000 0.907 174 D CB 1.771 42.597 40.800 0.043 0.000 1.195 174 D HN 0.035 nan 8.370 nan 0.000 0.429 175 V N 2.135 122.068 119.914 0.031 0.000 2.495 175 V HA 0.268 4.293 4.120 -0.158 0.000 0.298 175 V C -0.165 175.946 176.094 0.028 0.000 1.031 175 V CA -0.693 61.608 62.300 0.001 0.000 0.871 175 V CB 1.496 33.357 31.823 0.064 0.000 0.988 175 V HN 0.470 nan 8.190 nan 0.000 0.432 176 H N 3.963 122.925 119.070 -0.180 0.000 2.492 176 H HA 0.528 4.989 4.556 -0.159 0.000 0.345 176 H C -1.381 173.894 175.328 -0.088 0.000 1.136 176 H CA -0.813 55.108 56.048 -0.211 0.000 1.202 176 H CB 2.039 31.767 29.762 -0.056 0.000 1.524 176 H HN 0.428 nan 8.280 nan 0.000 0.506 177 F N 2.197 122.034 119.950 -0.187 0.000 2.385 177 F HA 0.097 4.528 4.527 -0.160 0.000 0.360 177 F C 0.102 175.931 175.800 0.048 0.000 1.122 177 F CA -1.230 56.657 58.000 -0.189 0.000 1.090 177 F CB -0.029 38.645 39.000 -0.544 0.000 1.150 177 F HN 0.474 nan 8.300 nan 0.000 0.472 178 Y N 4.421 124.896 120.300 0.291 0.000 2.425 178 Y HA 0.330 4.783 4.550 -0.161 0.000 0.331 178 Y C -1.248 174.838 175.900 0.311 0.000 1.157 178 Y CA -0.251 58.100 58.100 0.419 0.000 1.372 178 Y CB 0.538 39.286 38.460 0.480 0.000 1.253 178 Y HN 0.475 nan 8.280 nan 0.000 0.536 179 F N 5.761 125.670 119.950 -0.069 0.000 2.617 179 F HA 0.303 4.736 4.527 -0.156 0.000 0.325 179 F C -0.901 174.794 175.800 -0.175 0.000 1.179 179 F CA -0.654 57.327 58.000 -0.031 0.000 0.965 179 F CB 1.339 40.238 39.000 -0.167 0.000 1.232 179 F HN 0.419 nan 8.300 nan 0.000 0.461 180 S N 4.469 119.990 115.700 -0.300 0.000 2.474 180 S HA 0.326 4.701 4.470 -0.158 0.000 0.276 180 S C 0.799 175.298 174.600 -0.168 0.000 1.227 180 S CA -0.526 57.547 58.200 -0.210 0.000 1.050 180 S CB 1.041 64.140 63.200 -0.168 0.000 0.939 180 S HN 0.585 nan 8.310 nan 0.000 0.490 181 V N 6.370 126.354 119.914 0.117 0.000 2.283 181 V HA -0.053 3.972 4.120 -0.158 0.000 0.243 181 V C 1.659 177.804 176.094 0.085 0.000 1.039 181 V CA 1.304 63.777 62.300 0.289 0.000 1.016 181 V CB -0.492 31.519 31.823 0.314 0.000 0.650 181 V HN 0.913 nan 8.190 nan 0.000 0.449 182 M N 1.690 121.087 119.600 -0.339 0.000 2.261 182 M HA 0.008 4.393 4.480 -0.158 0.000 0.350 182 M C -0.584 175.248 176.300 -0.780 0.000 1.343 182 M CA 0.910 55.613 55.300 -0.995 0.000 1.003 182 M CB 0.046 32.007 32.600 -1.065 0.000 1.848 182 M HN 0.245 nan 8.290 nan 0.000 0.456 183 D N 5.368 125.260 120.400 -0.846 0.000 2.478 183 D HA 0.146 4.691 4.640 -0.158 0.000 0.240 183 D C -0.490 175.698 176.300 -0.187 0.000 1.364 183 D CA -0.316 53.498 54.000 -0.310 0.000 0.987 183 D CB 0.565 41.513 40.800 0.246 0.000 1.328 183 D HN 0.731 nan 8.370 nan 0.000 0.584 184 W N 2.254 123.427 121.300 -0.212 0.000 3.180 184 W HA 0.013 4.570 4.660 -0.172 0.000 0.254 184 W C 1.886 178.332 176.519 -0.120 0.000 1.318 184 W CA 0.294 57.532 57.345 -0.179 0.000 1.608 184 W CB -0.885 28.437 29.460 -0.231 0.000 1.124 184 W HN 0.454 nan 8.180 nan 0.000 0.694 185 S N -0.715 115.036 115.700 0.085 0.000 2.503 185 S HA 0.030 4.405 4.470 -0.158 0.000 0.217 185 S C 0.591 175.228 174.600 0.062 0.000 0.999 185 S CA 0.055 58.241 58.200 -0.023 0.000 0.914 185 S CB -0.134 62.983 63.200 -0.138 0.000 0.782 185 S HN 0.047 nan 8.310 nan 0.000 0.520 186 N N 2.476 121.233 118.700 0.095 0.000 2.444 186 N HA 0.375 5.020 4.740 -0.158 0.000 0.262 186 N C -2.122 173.454 175.510 0.110 0.000 0.974 186 N CA -2.190 50.902 53.050 0.071 0.000 0.933 186 N CB 1.933 40.438 38.487 0.029 0.000 1.137 186 N HN -0.024 nan 8.380 nan 0.000 0.498 187 P HA -0.066 nan 4.420 nan 0.000 0.221 187 P C 0.119 177.463 177.300 0.075 0.000 1.145 187 P CA 0.965 64.110 63.100 0.075 0.000 0.795 187 P CB 0.533 32.267 31.700 0.057 0.000 0.775 188 D N -1.848 118.614 120.400 0.102 0.000 2.347 188 D HA -0.076 4.469 4.640 -0.158 0.000 0.215 188 D C 0.670 176.998 176.300 0.047 0.000 0.976 188 D CA 0.235 54.306 54.000 0.117 0.000 0.884 188 D CB -0.706 40.195 40.800 0.169 0.000 0.915 188 D HN 0.222 nan 8.370 nan 0.000 0.526 189 Y N 2.177 122.324 120.300 -0.255 0.000 2.597 189 Y HA 0.103 4.558 4.550 -0.157 0.000 0.336 189 Y C 0.381 176.090 175.900 -0.318 0.000 1.216 189 Y CA 0.101 57.781 58.100 -0.700 0.000 1.463 189 Y CB 0.377 38.331 38.460 -0.843 0.000 1.303 189 Y HN -0.300 nan 8.280 nan 0.000 0.576 190 R N 4.759 124.565 120.500 -1.158 0.000 2.750 190 R HA 0.168 4.413 4.340 -0.158 0.000 0.281 190 R C -0.506 175.004 176.300 -1.318 0.000 0.972 190 R CA -0.733 54.831 56.100 -0.893 0.000 0.912 190 R CB 0.996 30.954 30.300 -0.571 0.000 1.187 190 R HN 0.856 nan 8.270 nan 0.000 0.464 191 Y N -0.680 119.278 120.300 -0.569 0.000 2.503 191 Y HA 0.142 4.595 4.550 -0.162 0.000 0.278 191 Y C 0.511 176.212 175.900 -0.332 0.000 1.111 191 Y CA 0.487 58.385 58.100 -0.337 0.000 1.270 191 Y CB 0.679 39.094 38.460 -0.075 0.000 1.063 191 Y HN 0.434 nan 8.280 nan 0.000 0.548 192 D N -1.539 118.713 120.400 -0.246 0.000 2.622 192 D HA 0.303 4.848 4.640 -0.158 0.000 0.255 192 D C -1.767 174.366 176.300 -0.279 0.000 1.246 192 D CA -0.468 53.392 54.000 -0.233 0.000 0.795 192 D CB 1.817 42.561 40.800 -0.094 0.000 1.369 192 D HN -0.304 nan 8.370 nan 0.000 0.425 193 I N 2.472 122.904 120.570 -0.229 0.000 2.405 193 I HA 0.314 4.389 4.170 -0.158 0.000 0.280 193 I C 0.656 176.717 176.117 -0.093 0.000 1.027 193 I CA -0.315 60.882 61.300 -0.171 0.000 1.161 193 I CB 1.074 38.982 38.000 -0.153 0.000 1.300 193 I HN 0.369 nan 8.210 nan 0.000 0.463 194 K N 3.158 123.515 120.400 -0.071 0.000 2.501 194 K HA 0.232 4.457 4.320 -0.158 0.000 0.204 194 K C 0.084 176.666 176.600 -0.031 0.000 1.067 194 K CA -0.052 56.208 56.287 -0.044 0.000 1.060 194 K CB 0.970 33.447 32.500 -0.040 0.000 0.873 194 K HN 0.683 nan 8.250 nan 0.000 0.540 195 S N -1.013 114.668 115.700 -0.031 0.000 2.588 195 S HA 0.253 4.628 4.470 -0.158 0.000 0.269 195 S C 0.227 174.820 174.600 -0.011 0.000 1.157 195 S CA -0.875 57.314 58.200 -0.018 0.000 0.824 195 S CB 1.913 65.103 63.200 -0.016 0.000 1.126 195 S HN -0.042 nan 8.310 nan 0.000 0.464 196 K N 0.850 121.248 120.400 -0.004 0.000 2.103 196 K HA -0.059 4.166 4.320 -0.158 0.000 0.207 196 K C 1.821 178.426 176.600 0.008 0.000 1.048 196 K CA 2.055 58.343 56.287 0.003 0.000 0.930 196 K CB -0.412 32.089 32.500 0.002 0.000 0.716 196 K HN 0.591 nan 8.250 nan 0.000 0.444 197 E N 1.258 121.460 120.200 0.003 0.000 2.038 197 E HA -0.202 4.053 4.350 -0.158 0.000 0.195 197 E C 1.495 178.101 176.600 0.009 0.000 1.000 197 E CA 1.687 58.091 56.400 0.007 0.000 0.803 197 E CB -0.430 29.271 29.700 0.002 0.000 0.750 197 E HN 0.356 nan 8.360 nan 0.000 0.448 198 D N -0.265 120.130 120.400 -0.008 0.000 2.123 198 D HA -0.142 4.403 4.640 -0.158 0.000 0.196 198 D C 2.003 178.314 176.300 0.019 0.000 0.992 198 D CA 1.511 55.496 54.000 -0.025 0.000 0.833 198 D CB -0.544 40.211 40.800 -0.076 0.000 0.954 198 D HN 0.132 nan 8.370 nan 0.000 0.455 199 S N -0.294 115.422 115.700 0.027 0.000 2.368 199 S HA -0.112 4.263 4.470 -0.158 0.000 0.225 199 S C 1.978 176.639 174.600 0.102 0.000 1.030 199 S CA 0.566 58.810 58.200 0.073 0.000 0.999 199 S CB -0.108 63.120 63.200 0.047 0.000 0.844 199 S HN 0.078 nan 8.310 nan 0.000 0.459 200 I N 1.990 122.599 120.570 0.064 0.000 2.202 200 I HA -0.081 3.994 4.170 -0.158 0.000 0.242 200 I C 2.912 179.074 176.117 0.074 0.000 1.091 200 I CA 1.373 62.708 61.300 0.058 0.000 1.368 200 I CB -1.881 36.141 38.000 0.036 0.000 1.058 200 I HN 0.400 nan 8.210 nan 0.000 0.410 201 A N 0.506 123.372 122.820 0.076 0.000 1.883 201 A HA -0.276 3.949 4.320 -0.158 0.000 0.217 201 A C 2.275 179.947 177.584 0.148 0.000 1.186 201 A CA 1.541 53.632 52.037 0.090 0.000 0.624 201 A CB -1.134 17.905 19.000 0.065 0.000 0.822 201 A HN 0.351 nan 8.150 nan 0.000 0.444 202 F N 0.854 120.786 119.950 -0.030 0.000 2.171 202 F HA -0.124 4.307 4.527 -0.160 0.000 0.300 202 F C 2.814 178.636 175.800 0.037 0.000 1.090 202 F CA 1.346 59.324 58.000 -0.038 0.000 1.293 202 F CB -0.452 38.466 39.000 -0.136 0.000 1.013 202 F HN 0.271 nan 8.300 nan 0.000 0.486 203 S N 0.019 115.765 115.700 0.077 0.000 2.370 203 S HA -0.222 4.153 4.470 -0.158 0.000 0.226 203 S C 2.343 176.930 174.600 -0.021 0.000 1.033 203 S CA 1.449 59.663 58.200 0.024 0.000 1.011 203 S CB -0.297 62.948 63.200 0.074 0.000 0.852 203 S HN 0.447 nan 8.310 nan 0.000 0.457 204 R N -0.844 119.670 120.500 0.022 0.000 2.073 204 R HA -0.049 4.196 4.340 -0.158 0.000 0.234 204 R C 2.158 178.471 176.300 0.023 0.000 1.134 204 R CA 1.740 57.858 56.100 0.031 0.000 0.952 204 R CB -0.656 29.677 30.300 0.054 0.000 0.850 204 R HN 0.559 nan 8.270 nan 0.000 0.433 205 F N 1.521 121.394 119.950 -0.128 0.000 2.126 205 F HA -0.192 4.240 4.527 -0.159 0.000 0.299 205 F C 1.892 177.566 175.800 -0.211 0.000 1.096 205 F CA 1.474 59.391 58.000 -0.139 0.000 1.255 205 F CB -0.134 38.744 39.000 -0.203 0.000 0.997 205 F HN -0.059 nan 8.300 nan 0.000 0.479 206 L N -0.234 120.733 121.223 -0.426 0.000 2.201 206 L HA -0.168 4.077 4.340 -0.158 0.000 0.212 206 L C 2.387 179.084 176.870 -0.288 0.000 1.105 206 L CA 1.448 55.900 54.840 -0.648 0.000 0.775 206 L CB -0.677 40.847 42.059 -0.892 0.000 0.913 206 L HN 0.270 nan 8.230 nan 0.000 0.440 207 E N 0.187 120.303 120.200 -0.141 0.000 2.072 207 E HA -0.229 4.026 4.350 -0.158 0.000 0.190 207 E C 2.112 178.651 176.600 -0.101 0.000 0.982 207 E CA 0.833 57.200 56.400 -0.055 0.000 0.803 207 E CB -0.012 29.683 29.700 -0.009 0.000 0.755 207 E HN 0.389 nan 8.360 nan 0.000 0.453 208 F N 1.355 121.145 119.950 -0.268 0.000 2.102 208 F HA -0.196 4.235 4.527 -0.160 0.000 0.298 208 F C 2.185 177.801 175.800 -0.306 0.000 1.105 208 F CA 1.974 59.799 58.000 -0.292 0.000 1.239 208 F CB -0.698 38.128 39.000 -0.291 0.000 0.991 208 F HN -0.084 nan 8.300 nan 0.000 0.474 209 T N 0.390 114.644 114.554 -0.500 0.000 2.684 209 T HA -0.208 4.047 4.350 -0.158 0.000 0.267 209 T C 1.437 175.990 174.700 -0.245 0.000 1.036 209 T CA 1.757 63.615 62.100 -0.402 0.000 1.148 209 T CB -0.504 68.186 68.868 -0.296 0.000 0.863 209 T HN 0.284 nan 8.240 nan 0.000 0.436 210 D N 1.025 121.353 120.400 -0.120 0.000 2.123 210 D HA -0.078 4.467 4.640 -0.158 0.000 0.196 210 D C 2.231 178.398 176.300 -0.222 0.000 0.992 210 D CA 0.796 54.757 54.000 -0.065 0.000 0.833 210 D CB -0.494 40.365 40.800 0.098 0.000 0.954 210 D HN 0.213 nan 8.370 nan 0.000 0.455 211 N N 0.701 119.180 118.700 -0.368 0.000 2.069 211 N HA -0.152 4.493 4.740 -0.158 0.000 0.191 211 N C 1.826 177.037 175.510 -0.498 0.000 1.031 211 N CA 0.872 53.539 53.050 -0.639 0.000 0.852 211 N CB -0.319 37.393 38.487 -1.293 0.000 1.018 211 N HN 0.414 nan 8.380 nan 0.000 0.423 212 Q N 0.274 119.835 119.800 -0.397 0.000 2.084 212 Q HA -0.033 4.212 4.340 -0.158 0.000 0.202 212 Q C 2.268 178.257 176.000 -0.019 0.000 0.978 212 Q CA 0.864 56.678 55.803 0.019 0.000 0.844 212 Q CB -0.110 28.722 28.738 0.157 0.000 0.898 212 Q HN 0.371 nan 8.270 nan 0.000 0.426 213 L N 0.447 121.513 121.223 -0.260 0.000 2.017 213 L HA -0.212 4.033 4.340 -0.158 0.000 0.208 213 L C 2.326 179.063 176.870 -0.223 0.000 1.073 213 L CA 1.316 55.936 54.840 -0.366 0.000 0.745 213 L CB -0.351 41.412 42.059 -0.493 0.000 0.894 213 L HN 0.130 nan 8.230 nan 0.000 0.432 214 K N -0.198 120.094 120.400 -0.179 0.000 2.097 214 K HA -0.230 3.995 4.320 -0.158 0.000 0.206 214 K C 2.039 178.628 176.600 -0.018 0.000 1.049 214 K CA 1.361 57.583 56.287 -0.109 0.000 0.933 214 K CB -0.076 32.370 32.500 -0.091 0.000 0.717 214 K HN 0.300 nan 8.250 nan 0.000 0.442 215 E N 1.142 121.365 120.200 0.039 0.000 2.051 215 E HA -0.192 4.063 4.350 -0.158 0.000 0.192 215 E C 1.985 178.611 176.600 0.044 0.000 0.991 215 E CA 0.950 57.429 56.400 0.131 0.000 0.799 215 E CB 0.015 29.929 29.700 0.357 0.000 0.748 215 E HN 0.201 nan 8.360 nan 0.000 0.449 216 L N 0.409 121.627 121.223 -0.008 0.000 2.012 216 L HA -0.194 4.051 4.340 -0.158 0.000 0.210 216 L C 2.705 179.764 176.870 0.315 0.000 1.073 216 L CA 1.219 56.089 54.840 0.050 0.000 0.748 216 L CB -0.509 41.560 42.059 0.016 0.000 0.891 216 L HN 0.233 nan 8.230 nan 0.000 0.431 217 A N -0.167 122.813 122.820 0.267 0.000 1.933 217 A HA -0.209 4.016 4.320 -0.158 0.000 0.218 217 A C 2.406 180.057 177.584 0.112 0.000 1.175 217 A CA 2.285 54.468 52.037 0.244 0.000 0.628 217 A CB -0.800 18.232 19.000 0.054 0.000 0.814 217 A HN 0.546 nan 8.150 nan 0.000 0.444 218 T N -3.693 110.884 114.554 0.038 0.000 3.031 218 T HA 0.070 4.325 4.350 -0.158 0.000 0.254 218 T C 1.960 176.615 174.700 -0.074 0.000 1.060 218 T CA 0.743 62.839 62.100 -0.007 0.000 1.135 218 T CB -0.198 68.664 68.868 -0.010 0.000 0.896 218 T HN 0.411 nan 8.240 nan 0.000 0.472 219 R N -0.111 120.277 120.500 -0.186 0.000 2.092 219 R HA 0.050 4.295 4.340 -0.158 0.000 0.231 219 R C -0.013 175.917 176.300 -0.617 0.000 1.119 219 R CA 1.031 56.823 56.100 -0.513 0.000 0.970 219 R CB -0.052 29.692 30.300 -0.927 0.000 0.864 219 R HN 0.489 nan 8.270 nan 0.000 0.440 220 Y N -0.198 120.175 120.300 0.121 0.000 2.638 220 Y HA 0.272 4.728 4.550 -0.157 0.000 0.367 220 Y C -1.808 174.143 175.900 0.085 0.000 1.001 220 Y CA -2.682 55.508 58.100 0.150 0.000 1.133 220 Y CB 1.011 39.664 38.460 0.321 0.000 1.199 220 Y HN 0.036 nan 8.280 nan 0.000 0.642 221 P HA -0.135 nan 4.420 nan 0.000 0.228 221 P C 1.325 178.652 177.300 0.046 0.000 1.151 221 P CA 1.374 64.518 63.100 0.073 0.000 0.770 221 P CB 0.070 31.796 31.700 0.043 0.000 0.786 222 T N -3.297 111.291 114.554 0.056 0.000 3.160 222 T HA 0.033 4.288 4.350 -0.158 0.000 0.257 222 T C 0.858 175.516 174.700 -0.070 0.000 1.147 222 T CA -0.269 61.841 62.100 0.016 0.000 1.064 222 T CB -1.079 67.818 68.868 0.048 0.000 0.949 222 T HN -0.064 nan 8.240 nan 0.000 0.526 223 V N 2.142 121.947 119.914 -0.181 0.000 2.694 223 V HA 0.163 4.188 4.120 -0.158 0.000 0.306 223 V C 0.761 176.685 176.094 -0.282 0.000 1.054 223 V CA 0.211 62.217 62.300 -0.490 0.000 1.161 223 V CB 0.539 31.762 31.823 -1.000 0.000 0.916 223 V HN 0.308 nan 8.190 nan 0.000 0.490 224 K N 3.842 124.076 120.400 -0.277 0.000 2.360 224 K HA 0.318 4.543 4.320 -0.158 0.000 0.196 224 K C -0.150 176.302 176.600 -0.247 0.000 1.049 224 K CA 0.398 56.583 56.287 -0.170 0.000 1.049 224 K CB 0.224 32.687 32.500 -0.061 0.000 0.881 224 K HN 0.921 nan 8.250 nan 0.000 0.542 225 D N -0.950 119.229 120.400 -0.369 0.000 2.836 225 D HA 0.271 4.816 4.640 -0.158 0.000 0.215 225 D C -1.654 174.517 176.300 -0.216 0.000 1.255 225 D CA -0.491 53.360 54.000 -0.248 0.000 0.822 225 D CB 0.884 41.311 40.800 -0.622 0.000 1.656 225 D HN -0.256 nan 8.370 nan 0.000 0.511 226 F N 2.743 122.696 119.950 0.005 0.000 2.444 226 F HA 0.491 4.923 4.527 -0.159 0.000 0.342 226 F C -0.707 175.145 175.800 0.087 0.000 1.121 226 F CA -0.665 57.317 58.000 -0.029 0.000 0.997 226 F CB 1.476 40.355 39.000 -0.201 0.000 1.130 226 F HN 0.361 nan 8.300 nan 0.000 0.454 227 W N 6.513 127.829 121.300 0.027 0.000 2.363 227 W HA 0.556 5.116 4.660 -0.167 0.000 0.314 227 W C -1.499 174.987 176.519 -0.055 0.000 0.994 227 W CA -1.043 56.394 57.345 0.153 0.000 1.449 227 W CB 0.515 30.168 29.460 0.321 0.000 1.248 227 W HN 0.283 nan 8.180 nan 0.000 0.409 228 F N 4.346 124.237 119.950 -0.098 0.000 2.429 228 F HA 0.267 4.698 4.527 -0.160 0.000 0.348 228 F C 0.724 176.262 175.800 -0.437 0.000 1.109 228 F CA 0.499 58.397 58.000 -0.170 0.000 1.232 228 F CB 0.838 39.761 39.000 -0.129 0.000 1.157 228 F HN 0.226 nan 8.300 nan 0.000 0.564 229 D N -0.471 119.815 120.400 -0.190 0.000 2.579 229 D HA 0.508 5.053 4.640 -0.158 0.000 0.257 229 D C -0.095 176.050 176.300 -0.258 0.000 1.176 229 D CA -0.002 53.884 54.000 -0.190 0.000 0.914 229 D CB 1.803 42.459 40.800 -0.239 0.000 1.431 229 D HN 0.735 nan 8.370 nan 0.000 0.454 230 G N 0.570 108.950 108.800 -0.700 0.000 2.338 230 G HA2 -0.218 3.647 3.960 -0.158 0.000 0.296 230 G HA3 -0.218 3.647 3.960 -0.158 0.000 0.296 230 G C 0.495 174.832 174.900 -0.937 0.000 1.040 230 G CA 0.897 45.145 45.100 -1.420 0.000 1.004 230 G HN 0.684 nan 8.290 nan 0.000 0.509 231 T N -4.011 110.104 114.554 -0.731 0.000 3.145 231 T HA 0.296 4.551 4.350 -0.158 0.000 0.281 231 T C 1.439 176.043 174.700 -0.160 0.000 1.003 231 T CA 0.639 62.565 62.100 -0.291 0.000 0.901 231 T CB -0.342 68.452 68.868 -0.123 0.000 1.112 231 T HN 0.875 nan 8.240 nan 0.000 0.535 232 W N 0.760 122.099 121.300 0.064 0.000 2.863 232 W HA 0.443 5.014 4.660 -0.148 0.000 0.258 232 W C -0.317 176.242 176.519 0.067 0.000 1.298 232 W CA -0.767 56.618 57.345 0.066 0.000 1.451 232 W CB -0.482 29.037 29.460 0.098 0.000 1.107 232 W HN -0.069 nan 8.180 nan 0.000 0.641 233 D N 0.990 121.441 120.400 0.085 0.000 2.382 233 D HA 0.121 4.666 4.640 -0.158 0.000 0.240 233 D C 1.563 177.871 176.300 0.013 0.000 1.146 233 D CA 0.858 54.932 54.000 0.123 0.000 0.897 233 D CB 1.510 42.331 40.800 0.035 0.000 1.197 233 D HN 0.088 nan 8.370 nan 0.000 0.432 234 A N 1.686 124.509 122.820 0.007 0.000 2.024 234 A HA -0.201 4.024 4.320 -0.158 0.000 0.220 234 A C 2.115 179.597 177.584 -0.169 0.000 1.164 234 A CA 2.088 54.096 52.037 -0.048 0.000 0.643 234 A CB -0.509 18.472 19.000 -0.032 0.000 0.806 234 A HN 0.587 nan 8.150 nan 0.000 0.451 235 S N -0.234 115.260 115.700 -0.343 0.000 2.368 235 S HA -0.142 4.233 4.470 -0.158 0.000 0.225 235 S C 1.713 176.023 174.600 -0.482 0.000 1.030 235 S CA 1.521 59.303 58.200 -0.695 0.000 0.999 235 S CB -0.996 61.393 63.200 -1.353 0.000 0.844 235 S HN 0.291 nan 8.310 nan 0.000 0.459 236 V N 2.326 122.098 119.914 -0.236 0.000 2.453 236 V HA -0.090 3.935 4.120 -0.158 0.000 0.247 236 V C 2.587 178.670 176.094 -0.019 0.000 1.048 236 V CA 1.831 64.123 62.300 -0.013 0.000 1.049 236 V CB -0.752 31.086 31.823 0.026 0.000 0.672 236 V HN 0.457 nan 8.190 nan 0.000 0.457 237 K N 0.324 120.704 120.400 -0.033 0.000 2.097 237 K HA -0.145 4.080 4.320 -0.158 0.000 0.206 237 K C 2.055 178.659 176.600 0.006 0.000 1.049 237 K CA 1.241 57.525 56.287 -0.005 0.000 0.933 237 K CB -0.188 32.318 32.500 0.011 0.000 0.717 237 K HN 0.391 nan 8.250 nan 0.000 0.442 238 K N 0.494 120.887 120.400 -0.011 0.000 2.504 238 K HA -0.028 4.197 4.320 -0.158 0.000 0.195 238 K C 0.087 176.748 176.600 0.102 0.000 1.036 238 K CA 0.646 56.950 56.287 0.029 0.000 0.984 238 K CB 0.037 32.528 32.500 -0.015 0.000 0.788 238 K HN 0.148 nan 8.250 nan 0.000 0.488 239 N N -0.215 118.524 118.700 0.064 0.000 2.598 239 N HA 0.076 4.721 4.740 -0.158 0.000 0.309 239 N C 0.771 176.136 175.510 -0.243 0.000 1.645 239 N CA -0.258 52.800 53.050 0.013 0.000 0.936 239 N CB 1.308 39.829 38.487 0.057 0.000 1.323 239 N HN 0.078 nan 8.380 nan 0.000 0.497 240 G N 0.945 109.683 108.800 -0.103 0.000 2.505 240 G HA2 -0.282 3.583 3.960 -0.158 0.000 0.220 240 G HA3 -0.282 3.583 3.960 -0.158 0.000 0.220 240 G C 1.339 175.990 174.900 -0.414 0.000 1.145 240 G CA 0.850 45.854 45.100 -0.160 0.000 0.761 240 G HN 0.672 nan 8.290 nan 0.000 0.571 241 W N 0.031 120.913 121.300 -0.697 0.000 2.305 241 W HA -0.197 4.369 4.660 -0.156 0.000 0.308 241 W C 2.069 178.337 176.519 -0.418 0.000 1.226 241 W CA 1.036 57.668 57.345 -1.189 0.000 1.253 241 W CB -1.250 27.618 29.460 -0.986 0.000 1.146 241 W HN 0.309 nan 8.180 nan 0.000 0.507 242 W N 3.775 124.008 121.300 -1.778 0.000 2.381 242 W HA -0.199 4.365 4.660 -0.161 0.000 0.301 242 W C 3.032 179.143 176.519 -0.681 0.000 1.205 242 W CA 3.749 60.160 57.345 -1.558 0.000 1.285 242 W CB -0.621 27.837 29.460 -1.671 0.000 1.133 242 W HN 0.010 nan 8.180 nan 0.000 0.521 243 T N -1.495 112.662 114.554 -0.662 0.000 2.821 243 T HA -0.097 4.158 4.350 -0.158 0.000 0.267 243 T C 1.914 176.191 174.700 -0.706 0.000 1.046 243 T CA 1.697 63.335 62.100 -0.770 0.000 1.139 243 T CB -0.944 67.678 68.868 -0.411 0.000 0.871 243 T HN 0.143 nan 8.240 nan 0.000 0.454 244 A N 1.689 124.234 122.820 -0.459 0.000 1.898 244 A HA -0.062 4.163 4.320 -0.158 0.000 0.216 244 A C 2.204 179.604 177.584 -0.306 0.000 1.181 244 A CA 1.982 53.852 52.037 -0.278 0.000 0.620 244 A CB -1.253 17.742 19.000 -0.008 0.000 0.819 244 A HN 0.868 nan 8.150 nan 0.000 0.442 245 H N -0.109 118.708 119.070 -0.421 0.000 2.353 245 H HA 0.097 4.558 4.556 -0.158 0.000 0.300 245 H C 1.986 176.970 175.328 -0.573 0.000 1.090 245 H CA 1.916 57.740 56.048 -0.373 0.000 1.327 245 H CB -0.305 29.322 29.762 -0.225 0.000 1.383 245 H HN 0.341 nan 8.280 nan 0.000 0.508 246 A N 0.822 122.853 122.820 -1.316 0.000 1.902 246 A HA -0.230 3.995 4.320 -0.158 0.000 0.217 246 A C 2.420 179.487 177.584 -0.861 0.000 1.181 246 A CA 1.795 53.027 52.037 -1.342 0.000 0.623 246 A CB -0.798 17.117 19.000 -1.809 0.000 0.818 246 A HN 0.745 nan 8.150 nan 0.000 0.443 247 E N -0.889 118.889 120.200 -0.704 0.000 2.051 247 E HA -0.296 3.959 4.350 -0.158 0.000 0.192 247 E C 2.189 178.578 176.600 -0.352 0.000 0.991 247 E CA 1.543 57.672 56.400 -0.452 0.000 0.799 247 E CB -0.171 29.307 29.700 -0.371 0.000 0.748 247 E HN 0.563 nan 8.360 nan 0.000 0.449 248 Q N 0.709 120.309 119.800 -0.332 0.000 2.084 248 Q HA -0.175 4.070 4.340 -0.158 0.000 0.202 248 Q C 2.151 177.997 176.000 -0.256 0.000 0.978 248 Q CA 2.052 57.716 55.803 -0.232 0.000 0.844 248 Q CB -0.360 28.287 28.738 -0.150 0.000 0.898 248 Q HN 0.420 nan 8.270 nan 0.000 0.426 249 M N -0.869 118.498 119.600 -0.388 0.000 2.080 249 M HA -0.194 4.191 4.480 -0.158 0.000 0.260 249 M C 1.636 177.750 176.300 -0.310 0.000 1.068 249 M CA 1.597 56.679 55.300 -0.365 0.000 1.109 249 M CB -0.069 32.186 32.600 -0.575 0.000 1.342 249 M HN 0.353 nan 8.290 nan 0.000 0.405 250 L N -0.165 120.831 121.223 -0.379 0.000 2.109 250 L HA -0.181 4.064 4.340 -0.158 0.000 0.207 250 L C 2.379 179.128 176.870 -0.203 0.000 1.086 250 L CA 1.179 55.807 54.840 -0.353 0.000 0.760 250 L CB -0.551 41.192 42.059 -0.526 0.000 0.910 250 L HN 0.268 nan 8.230 nan 0.000 0.437 251 K N 0.071 120.364 120.400 -0.177 0.000 2.147 251 K HA -0.168 4.057 4.320 -0.158 0.000 0.205 251 K C 1.885 178.432 176.600 -0.089 0.000 1.049 251 K CA 1.180 57.401 56.287 -0.110 0.000 0.936 251 K CB -0.064 32.374 32.500 -0.104 0.000 0.722 251 K HN 0.403 nan 8.250 nan 0.000 0.446 252 E N 0.702 120.839 120.200 -0.106 0.000 2.152 252 E HA -0.108 4.147 4.350 -0.158 0.000 0.192 252 E C 1.915 178.476 176.600 -0.065 0.000 0.983 252 E CA 0.729 57.083 56.400 -0.077 0.000 0.818 252 E CB 0.051 29.705 29.700 -0.076 0.000 0.758 252 E HN 0.248 nan 8.360 nan 0.000 0.467 253 L N 0.291 121.464 121.223 -0.083 0.000 2.270 253 L HA 0.024 4.269 4.340 -0.158 0.000 0.210 253 L C 0.352 177.205 176.870 -0.028 0.000 1.104 253 L CA 0.313 55.118 54.840 -0.059 0.000 0.804 253 L CB 0.663 42.673 42.059 -0.081 0.000 0.937 253 L HN -0.105 nan 8.230 nan 0.000 0.450 254 V N 0.386 120.285 119.914 -0.026 0.000 2.385 254 V HA 0.293 4.318 4.120 -0.158 0.000 0.277 254 V C -2.418 173.672 176.094 -0.007 0.000 1.012 254 V CA -1.601 60.703 62.300 0.005 0.000 0.832 254 V CB 1.027 32.884 31.823 0.056 0.000 1.028 254 V HN -0.063 nan 8.190 nan 0.000 0.436 255 P HA 0.214 nan 4.420 nan 0.000 0.264 255 P C 1.124 178.419 177.300 -0.009 0.000 1.193 255 P CA 1.379 64.472 63.100 -0.012 0.000 0.763 255 P CB 0.686 32.381 31.700 -0.007 0.000 0.810 256 G N 1.730 110.522 108.800 -0.014 0.000 2.184 256 G HA2 -0.260 3.605 3.960 -0.158 0.000 0.264 256 G HA3 -0.260 3.605 3.960 -0.158 0.000 0.264 256 G C 0.329 175.219 174.900 -0.016 0.000 0.975 256 G CA -0.036 45.057 45.100 -0.013 0.000 0.642 256 G HN 0.644 nan 8.290 nan 0.000 0.536 257 V N 0.996 120.903 119.914 -0.010 0.000 2.788 257 V HA 0.473 4.498 4.120 -0.158 0.000 0.307 257 V C 1.060 177.145 176.094 -0.014 0.000 1.069 257 V CA 0.691 62.993 62.300 0.004 0.000 1.173 257 V CB 0.985 32.845 31.823 0.061 0.000 0.925 257 V HN 1.458 nan 8.190 nan 0.000 0.492 258 A N 7.780 130.585 122.820 -0.024 0.000 2.304 258 A HA 0.770 4.995 4.320 -0.158 0.000 0.301 258 A C -0.638 177.001 177.584 0.091 0.000 1.132 258 A CA -0.565 51.450 52.037 -0.037 0.000 0.819 258 A CB 0.610 19.479 19.000 -0.219 0.000 1.094 258 A HN 0.661 nan 8.150 nan 0.000 0.492 259 I N 2.778 123.375 120.570 0.045 0.000 2.534 259 I HA 0.201 4.276 4.170 -0.158 0.000 0.288 259 I C -0.644 175.314 176.117 -0.266 0.000 1.077 259 I CA -0.751 60.562 61.300 0.021 0.000 1.051 259 I CB 1.675 39.643 38.000 -0.053 0.000 1.234 259 I HN 0.900 nan 8.210 nan 0.000 0.425 260 N N 3.810 122.318 118.700 -0.320 0.000 2.467 260 N HA 0.033 4.678 4.740 -0.158 0.000 0.262 260 N C 0.890 176.094 175.510 -0.510 0.000 1.234 260 N CA -0.115 52.470 53.050 -0.775 0.000 0.952 260 N CB 0.893 39.044 38.487 -0.560 0.000 1.158 260 N HN 0.584 nan 8.380 nan 0.000 0.463 261 S N 0.820 116.224 115.700 -0.494 0.000 2.423 261 S HA -0.202 4.173 4.470 -0.158 0.000 0.231 261 S C 1.696 175.976 174.600 -0.533 0.000 1.014 261 S CA 0.764 58.727 58.200 -0.395 0.000 0.965 261 S CB -0.359 62.691 63.200 -0.251 0.000 0.785 261 S HN 0.747 nan 8.310 nan 0.000 0.495 262 R N 0.620 120.815 120.500 -0.508 0.000 2.152 262 R HA 0.004 4.249 4.340 -0.158 0.000 0.232 262 R C 2.238 178.277 176.300 -0.434 0.000 1.117 262 R CA 1.087 56.816 56.100 -0.619 0.000 0.981 262 R CB -0.495 29.617 30.300 -0.314 0.000 0.870 262 R HN 0.488 nan 8.270 nan 0.000 0.451 263 L N 0.858 121.865 121.223 -0.360 0.000 2.042 263 L HA -0.089 4.156 4.340 -0.158 0.000 0.210 263 L C 0.262 176.895 176.870 -0.394 0.000 1.076 263 L CA 1.645 56.244 54.840 -0.402 0.000 0.749 263 L CB -0.170 41.521 42.059 -0.613 0.000 0.893 263 L HN 0.025 nan 8.230 nan 0.000 0.432 264 R N 0.738 121.001 120.500 -0.395 0.000 2.297 264 R HA 0.622 4.867 4.340 -0.158 0.000 0.308 264 R C -0.519 175.642 176.300 -0.232 0.000 1.029 264 R CA 0.338 56.244 56.100 -0.323 0.000 0.929 264 R CB 0.993 31.108 30.300 -0.308 0.000 1.046 264 R HN 0.342 nan 8.270 nan 0.000 0.461 265 A N 2.397 125.120 122.820 -0.163 0.000 2.401 265 A HA 0.435 4.660 4.320 -0.158 0.000 0.310 265 A C -0.509 177.055 177.584 -0.033 0.000 1.075 265 A CA -0.856 51.133 52.037 -0.079 0.000 0.746 265 A CB 1.305 20.275 19.000 -0.050 0.000 1.277 265 A HN 0.736 nan 8.150 nan 0.000 0.425 266 D N 0.169 120.583 120.400 0.024 0.000 2.511 266 D HA 0.213 4.758 4.640 -0.158 0.000 0.276 266 D C -0.064 176.333 176.300 0.162 0.000 1.220 266 D CA -0.188 53.870 54.000 0.098 0.000 1.077 266 D CB 0.022 40.866 40.800 0.073 0.000 1.126 266 D HN 0.322 nan 8.370 nan 0.000 0.583 267 D N -0.945 119.601 120.400 0.244 0.000 2.221 267 D HA -0.123 4.422 4.640 -0.158 0.000 0.204 267 D C 1.148 177.543 176.300 0.158 0.000 0.982 267 D CA 1.154 55.321 54.000 0.279 0.000 0.857 267 D CB -0.029 40.896 40.800 0.209 0.000 0.934 267 D HN 0.259 nan 8.370 nan 0.000 0.475 268 K N -0.745 119.718 120.400 0.106 0.000 2.374 268 K HA 0.298 4.523 4.320 -0.158 0.000 0.196 268 K C 1.386 178.023 176.600 0.063 0.000 1.023 268 K CA 0.510 56.841 56.287 0.074 0.000 1.103 268 K CB 0.705 33.239 32.500 0.056 0.000 0.848 268 K HN 0.196 nan 8.250 nan 0.000 0.528 269 G N 1.625 110.464 108.800 0.065 0.000 2.157 269 G HA2 -0.285 3.580 3.960 -0.158 0.000 0.248 269 G HA3 -0.285 3.580 3.960 -0.158 0.000 0.248 269 G C 0.010 174.937 174.900 0.045 0.000 0.979 269 G CA 0.129 45.257 45.100 0.046 0.000 0.650 269 G HN 0.233 nan 8.290 nan 0.000 0.529 270 K N 1.035 121.465 120.400 0.050 0.000 2.276 270 K HA 0.610 4.835 4.320 -0.158 0.000 0.283 270 K C 0.878 177.508 176.600 0.051 0.000 1.044 270 K CA -0.174 56.147 56.287 0.058 0.000 0.944 270 K CB 0.338 32.875 32.500 0.061 0.000 1.012 270 K HN 0.392 nan 8.250 nan 0.000 0.472 271 R N 2.405 122.951 120.500 0.076 0.000 2.598 271 R HA 0.348 4.593 4.340 -0.158 0.000 0.279 271 R C 0.300 176.683 176.300 0.138 0.000 0.984 271 R CA -0.697 55.427 56.100 0.041 0.000 0.999 271 R CB 1.139 31.471 30.300 0.053 0.000 1.114 271 R HN 0.862 nan 8.270 nan 0.000 0.493 272 H N 0.010 119.034 119.070 -0.076 0.000 4.884 272 H HA -0.252 4.208 4.556 -0.160 0.000 0.061 272 H C -0.413 174.672 175.328 -0.406 0.000 0.590 272 H CA 2.111 58.032 56.048 -0.212 0.000 0.961 272 H CB -0.976 28.739 29.762 -0.079 0.000 0.443 272 H HN 0.388 nan 8.280 nan 0.000 0.794 273 F N 3.270 123.218 119.950 -0.003 0.000 2.469 273 F HA 0.300 4.730 4.527 -0.161 0.000 0.332 273 F C 0.701 176.469 175.800 -0.053 0.000 1.103 273 F CA -0.668 57.279 58.000 -0.088 0.000 0.979 273 F CB 1.224 40.140 39.000 -0.140 0.000 1.137 273 F HN 0.163 nan 8.300 nan 0.000 0.463 274 D N 0.097 120.546 120.400 0.082 0.000 2.393 274 D HA 0.061 4.606 4.640 -0.158 0.000 0.246 274 D C 0.832 177.171 176.300 0.066 0.000 1.275 274 D CA -0.419 53.612 54.000 0.052 0.000 0.979 274 D CB 0.372 41.183 40.800 0.018 0.000 1.101 274 D HN 0.335 nan 8.370 nan 0.000 0.505 275 S N -0.851 114.877 115.700 0.047 0.000 2.547 275 S HA -0.068 4.307 4.470 -0.158 0.000 0.235 275 S C 0.805 175.423 174.600 0.031 0.000 0.980 275 S CA 0.191 58.415 58.200 0.039 0.000 0.941 275 S CB -0.460 62.760 63.200 0.034 0.000 0.763 275 S HN 0.426 nan 8.310 nan 0.000 0.532 276 N N 0.610 119.330 118.700 0.032 0.000 2.270 276 N HA 0.175 4.820 4.740 -0.158 0.000 0.198 276 N C 1.167 176.699 175.510 0.037 0.000 1.117 276 N CA 0.645 53.712 53.050 0.028 0.000 0.845 276 N CB 0.703 39.203 38.487 0.022 0.000 0.980 276 N HN 0.463 nan 8.380 nan 0.000 0.486 277 G N 1.160 109.991 108.800 0.052 0.000 2.159 277 G HA2 -0.308 3.557 3.960 -0.158 0.000 0.256 277 G HA3 -0.308 3.557 3.960 -0.158 0.000 0.256 277 G C 0.061 175.039 174.900 0.130 0.000 0.977 277 G CA -0.210 44.923 45.100 0.055 0.000 0.652 277 G HN 0.326 nan 8.290 nan 0.000 0.531 278 R N -0.381 120.188 120.500 0.115 0.000 2.312 278 R HA 0.595 4.840 4.340 -0.158 0.000 0.311 278 R C 0.347 176.643 176.300 -0.006 0.000 1.004 278 R CA -0.951 55.199 56.100 0.083 0.000 0.902 278 R CB 1.453 31.773 30.300 0.033 0.000 1.073 278 R HN 0.223 nan 8.270 nan 0.000 0.457 279 L N 3.469 124.593 121.223 -0.165 0.000 2.499 279 L HA 0.085 4.330 4.340 -0.158 0.000 0.273 279 L C -0.444 176.202 176.870 -0.374 0.000 1.195 279 L CA 1.143 55.601 54.840 -0.636 0.000 0.882 279 L CB 0.307 41.936 42.059 -0.718 0.000 1.133 279 L HN 0.569 nan 8.230 nan 0.000 0.483 280 M N 4.052 123.406 119.600 -0.411 0.000 2.573 280 M HA 0.588 4.973 4.480 -0.158 0.000 0.309 280 M C 0.990 177.104 176.300 -0.309 0.000 1.202 280 M CA 0.059 55.191 55.300 -0.281 0.000 0.975 280 M CB 1.288 33.746 32.600 -0.236 0.000 1.600 280 M HN 0.926 nan 8.290 nan 0.000 0.479 281 G N 1.125 109.771 108.800 -0.257 0.000 2.601 281 G HA2 -0.214 3.651 3.960 -0.158 0.000 0.261 281 G HA3 -0.214 3.651 3.960 -0.158 0.000 0.261 281 G C -0.231 174.543 174.900 -0.211 0.000 1.289 281 G CA 0.111 45.055 45.100 -0.261 0.000 0.920 281 G HN 0.808 nan 8.290 nan 0.000 0.571 282 D N -0.598 119.673 120.400 -0.215 0.000 2.423 282 D HA 0.258 4.803 4.640 -0.158 0.000 0.208 282 D C 0.626 176.977 176.300 0.086 0.000 1.068 282 D CA 1.749 55.708 54.000 -0.068 0.000 0.860 282 D CB 0.635 41.407 40.800 -0.047 0.000 0.992 282 D HN 0.654 nan 8.370 nan 0.000 0.504 283 Y N -1.074 119.206 120.300 -0.034 0.000 2.624 283 Y HA 0.414 4.868 4.550 -0.161 0.000 0.334 283 Y C -0.801 175.210 175.900 0.185 0.000 1.155 283 Y CA -1.425 56.756 58.100 0.135 0.000 1.046 283 Y CB 0.861 39.419 38.460 0.163 0.000 1.316 283 Y HN -0.345 nan 8.280 nan 0.000 0.457 284 E N 2.132 122.629 120.200 0.495 0.000 2.223 284 E HA 0.396 4.651 4.350 -0.158 0.000 0.282 284 E C -0.887 176.112 176.600 0.664 0.000 1.046 284 E CA -0.406 56.233 56.400 0.398 0.000 0.857 284 E CB 0.729 30.755 29.700 0.544 0.000 1.055 284 E HN 0.691 nan 8.360 nan 0.000 0.409 285 S N 3.046 119.012 115.700 0.444 0.000 2.438 285 S HA 0.800 5.175 4.470 -0.158 0.000 0.316 285 S C 0.142 174.995 174.600 0.422 0.000 1.084 285 S CA -0.123 58.443 58.200 0.611 0.000 1.107 285 S CB 1.728 65.210 63.200 0.469 0.000 0.981 285 S HN 0.681 nan 8.310 nan 0.000 0.466 286 G N 1.381 110.458 108.800 0.461 0.000 2.474 286 G HA2 0.427 4.292 3.960 -0.158 0.000 0.234 286 G HA3 0.427 4.292 3.960 -0.158 0.000 0.234 286 G C -0.837 174.234 174.900 0.284 0.000 1.204 286 G CA -0.327 44.856 45.100 0.137 0.000 0.939 286 G HN 0.848 nan 8.290 nan 0.000 0.491 287 Y N -0.397 120.057 120.300 0.256 0.000 4.409 287 Y HA -0.239 4.214 4.550 -0.161 0.000 0.228 287 Y C 1.719 177.762 175.900 0.239 0.000 1.108 287 Y CA 0.914 59.137 58.100 0.205 0.000 1.955 287 Y CB -1.737 36.844 38.460 0.202 0.000 1.615 287 Y HN 0.574 nan 8.280 nan 0.000 0.665 288 E N 0.255 120.673 120.200 0.365 0.000 2.110 288 E HA -0.150 4.105 4.350 -0.158 0.000 0.193 288 E C 1.942 178.691 176.600 0.249 0.000 0.988 288 E CA 1.460 58.097 56.400 0.395 0.000 0.804 288 E CB -0.054 29.959 29.700 0.522 0.000 0.745 288 E HN 0.298 nan 8.360 nan 0.000 0.458 289 R N 0.039 120.650 120.500 0.186 0.000 2.282 289 R HA 0.202 4.447 4.340 -0.158 0.000 0.195 289 R C -0.065 176.286 176.300 0.084 0.000 0.909 289 R CA 0.270 56.432 56.100 0.105 0.000 1.039 289 R CB 0.245 30.589 30.300 0.073 0.000 1.015 289 R HN 0.119 nan 8.270 nan 0.000 0.513 290 R N -0.288 120.290 120.500 0.131 0.000 2.605 290 R HA 0.387 4.632 4.340 -0.158 0.000 0.291 290 R C -0.908 175.488 176.300 0.160 0.000 1.226 290 R CA -0.372 55.797 56.100 0.116 0.000 0.981 290 R CB 0.357 30.726 30.300 0.115 0.000 1.215 290 R HN -0.186 nan 8.270 nan 0.000 0.428 291 L N 3.157 124.392 121.223 0.020 0.000 2.452 291 L HA 0.396 4.641 4.340 -0.158 0.000 0.267 291 L C -1.665 175.094 176.870 -0.185 0.000 1.188 291 L CA -1.996 52.744 54.840 -0.166 0.000 0.821 291 L CB 0.500 42.218 42.059 -0.568 0.000 1.102 291 L HN 0.373 nan 8.230 nan 0.000 0.470 292 P HA -0.020 nan 4.420 nan 0.000 0.265 292 P C -0.989 176.322 177.300 0.018 0.000 1.193 292 P CA -0.150 62.760 63.100 -0.316 0.000 0.765 292 P CB 0.327 31.623 31.700 -0.674 0.000 0.823 293 D N 4.145 124.559 120.400 0.024 0.000 2.417 293 D HA 0.044 4.589 4.640 -0.158 0.000 0.250 293 D C -1.426 174.905 176.300 0.052 0.000 1.166 293 D CA -1.445 52.596 54.000 0.068 0.000 0.881 293 D CB 0.468 41.282 40.800 0.023 0.000 1.164 293 D HN 0.208 nan 8.370 nan 0.000 0.467 294 P HA -0.086 nan 4.420 nan 0.000 0.234 294 P C 0.599 177.914 177.300 0.024 0.000 1.167 294 P CA 0.385 63.503 63.100 0.029 0.000 0.763 294 P CB 0.352 32.022 31.700 -0.051 0.000 0.835 295 V N -0.831 119.084 119.914 0.002 0.000 2.908 295 V HA 0.071 4.096 4.120 -0.158 0.000 0.240 295 V C 1.813 177.905 176.094 -0.003 0.000 1.117 295 V CA 1.277 63.579 62.300 0.003 0.000 1.133 295 V CB -0.362 31.454 31.823 -0.012 0.000 0.857 295 V HN 0.024 nan 8.190 nan 0.000 0.478 296 K N -0.260 120.133 120.400 -0.012 0.000 2.361 296 K HA 0.122 4.347 4.320 -0.158 0.000 0.194 296 K C 0.231 176.810 176.600 -0.035 0.000 1.032 296 K CA 0.357 56.633 56.287 -0.018 0.000 1.048 296 K CB 0.361 32.854 32.500 -0.012 0.000 0.842 296 K HN 0.274 nan 8.250 nan 0.000 0.526 297 D N 0.957 121.324 120.400 -0.055 0.000 2.643 297 D HA 0.114 4.659 4.640 -0.158 0.000 0.244 297 D C 1.021 177.216 176.300 -0.175 0.000 1.257 297 D CA 0.052 53.992 54.000 -0.100 0.000 0.831 297 D CB 0.443 41.173 40.800 -0.116 0.000 1.043 297 D HN 0.064 nan 8.370 nan 0.000 0.488 298 L N 0.644 121.774 121.223 -0.156 0.000 2.353 298 L HA -0.174 4.071 4.340 -0.158 0.000 0.220 298 L C 2.473 179.146 176.870 -0.328 0.000 1.133 298 L CA 0.952 55.642 54.840 -0.250 0.000 0.798 298 L CB -0.382 41.573 42.059 -0.173 0.000 0.922 298 L HN 0.092 nan 8.230 nan 0.000 0.445 299 K N 0.631 120.877 120.400 -0.257 0.000 2.173 299 K HA -0.200 4.025 4.320 -0.158 0.000 0.207 299 K C 1.848 177.977 176.600 -0.786 0.000 1.046 299 K CA 1.968 58.070 56.287 -0.308 0.000 0.929 299 K CB -1.015 31.433 32.500 -0.086 0.000 0.720 299 K HN 0.335 nan 8.250 nan 0.000 0.453 300 V N 0.592 120.019 119.914 -0.811 0.000 2.594 300 V HA -0.214 3.811 4.120 -0.158 0.000 0.253 300 V C 2.450 177.962 176.094 -0.971 0.000 1.069 300 V CA 2.053 63.605 62.300 -1.246 0.000 1.082 300 V CB -1.528 29.691 31.823 -1.007 0.000 0.680 300 V HN 0.608 nan 8.190 nan 0.000 0.469 301 T N -1.787 112.420 114.554 -0.578 0.000 3.025 301 T HA -0.183 4.072 4.350 -0.158 0.000 0.270 301 T C 1.698 176.262 174.700 -0.227 0.000 1.126 301 T CA 1.626 63.533 62.100 -0.321 0.000 1.105 301 T CB -0.609 67.918 68.868 -0.568 0.000 0.884 301 T HN 0.685 nan 8.240 nan 0.000 0.522 302 Q N -0.003 119.556 119.800 -0.401 0.000 2.432 302 Q HA 0.188 4.433 4.340 -0.158 0.000 0.205 302 Q C -0.161 175.958 176.000 0.198 0.000 0.945 302 Q CA 0.179 55.935 55.803 -0.079 0.000 0.924 302 Q CB 0.078 28.831 28.738 0.024 0.000 1.016 302 Q HN 0.941 nan 8.270 nan 0.000 0.503 303 W N -1.270 120.184 121.300 0.257 0.000 3.062 303 W HA 0.485 5.048 4.660 -0.162 0.000 0.336 303 W C -1.161 175.595 176.519 0.396 0.000 1.224 303 W CA -1.247 56.269 57.345 0.285 0.000 1.159 303 W CB 0.481 30.110 29.460 0.282 0.000 1.454 303 W HN -0.331 nan 8.180 nan 0.000 0.569 304 D N 2.145 122.900 120.400 0.591 0.000 2.399 304 D HA 0.145 4.690 4.640 -0.158 0.000 0.241 304 D C -0.078 176.710 176.300 0.814 0.000 1.133 304 D CA 0.821 55.126 54.000 0.509 0.000 0.890 304 D CB 0.567 41.575 40.800 0.347 0.000 1.201 304 D HN 0.572 nan 8.370 nan 0.000 0.432 305 W N 0.528 122.127 121.300 0.498 0.000 3.066 305 W HA 0.540 5.102 4.660 -0.164 0.000 0.330 305 W C -1.471 175.365 176.519 0.529 0.000 1.253 305 W CA -0.863 56.855 57.345 0.622 0.000 1.187 305 W CB 1.113 30.969 29.460 0.661 0.000 1.434 305 W HN 0.303 nan 8.180 nan 0.000 0.572 306 E N 1.418 122.141 120.200 0.872 0.000 2.291 306 E HA 0.563 4.818 4.350 -0.158 0.000 0.276 306 E C -1.491 175.602 176.600 0.821 0.000 0.896 306 E CA -0.484 56.275 56.400 0.598 0.000 0.774 306 E CB 2.227 32.281 29.700 0.590 0.000 1.227 306 E HN 0.658 nan 8.360 nan 0.000 0.413 307 A N 3.172 126.365 122.820 0.622 0.000 2.305 307 A HA 0.599 4.824 4.320 -0.158 0.000 0.322 307 A C -0.611 177.268 177.584 0.492 0.000 1.187 307 A CA -0.554 51.866 52.037 0.639 0.000 0.825 307 A CB 0.631 19.978 19.000 0.579 0.000 1.164 307 A HN 0.701 nan 8.150 nan 0.000 0.498 308 C N 2.578 122.220 119.300 0.568 0.000 2.435 308 C HA 0.849 5.214 4.460 -0.158 0.000 0.333 308 C C 0.181 175.469 174.990 0.497 0.000 1.202 308 C CA -0.467 58.881 59.018 0.550 0.000 1.830 308 C CB 0.235 28.365 27.740 0.650 0.000 2.326 308 C HN 0.926 nan 8.230 nan 0.000 0.507 309 M N 1.280 121.044 119.600 0.273 0.000 2.484 309 M HA 0.683 5.068 4.480 -0.158 0.000 0.289 309 M C -0.369 175.710 176.300 -0.369 0.000 1.206 309 M CA -0.207 55.081 55.300 -0.020 0.000 0.892 309 M CB 1.901 34.488 32.600 -0.022 0.000 1.712 309 M HN 0.632 nan 8.290 nan 0.000 0.462 310 T N -0.798 113.360 114.554 -0.660 0.000 2.934 310 T HA 0.574 4.829 4.350 -0.158 0.000 0.283 310 T C 0.841 175.226 174.700 -0.524 0.000 1.005 310 T CA -0.853 60.781 62.100 -0.778 0.000 1.041 310 T CB 1.438 69.661 68.868 -1.075 0.000 1.042 310 T HN 0.725 nan 8.240 nan 0.000 0.505 311 I N 1.022 121.271 120.570 -0.536 0.000 2.235 311 I HA 0.099 4.174 4.170 -0.158 0.000 0.241 311 I C -1.276 174.452 176.117 -0.649 0.000 1.085 311 I CA -0.231 60.763 61.300 -0.510 0.000 1.378 311 I CB -0.883 36.869 38.000 -0.414 0.000 1.076 311 I HN 0.497 nan 8.210 nan 0.000 0.415 312 P HA -0.030 nan 4.420 nan 0.000 0.286 312 P C 0.523 177.500 177.300 -0.538 0.000 1.293 312 P CA 0.136 62.734 63.100 -0.837 0.000 0.770 312 P CB 0.523 31.510 31.700 -1.189 0.000 1.206 313 E N -0.358 119.609 120.200 -0.388 0.000 2.077 313 E HA -0.210 4.045 4.350 -0.158 0.000 0.193 313 E C 0.345 176.774 176.600 -0.284 0.000 0.989 313 E CA 1.197 57.443 56.400 -0.256 0.000 0.800 313 E CB -0.051 29.553 29.700 -0.161 0.000 0.746 313 E HN 0.277 nan 8.360 nan 0.000 0.452 314 N N 0.179 118.688 118.700 -0.317 0.000 2.679 314 N HA 0.032 4.677 4.740 -0.158 0.000 0.240 314 N C -2.081 173.290 175.510 -0.232 0.000 1.537 314 N CA -0.168 52.724 53.050 -0.262 0.000 0.793 314 N CB 0.607 39.040 38.487 -0.090 0.000 1.391 314 N HN -0.053 nan 8.380 nan 0.000 0.524 315 Q N 0.493 120.055 119.800 -0.397 0.000 2.309 315 Q HA 0.281 4.526 4.340 -0.158 0.000 0.270 315 Q C -0.044 175.782 176.000 -0.290 0.000 1.023 315 Q CA -0.363 55.331 55.803 -0.182 0.000 0.758 315 Q CB 1.198 29.871 28.738 -0.108 0.000 1.247 315 Q HN 0.436 nan 8.270 nan 0.000 0.455 316 W N 1.754 122.995 121.300 -0.098 0.000 2.846 316 W HA 0.242 4.827 4.660 -0.125 0.000 0.273 316 W C 1.363 177.826 176.519 -0.093 0.000 1.081 316 W CA 0.356 57.508 57.345 -0.322 0.000 1.692 316 W CB -0.071 28.874 29.460 -0.859 0.000 1.106 316 W HN 0.641 nan 8.180 nan 0.000 0.577 317 G N -0.272 108.635 108.800 0.178 0.000 2.606 317 G HA2 0.086 3.951 3.960 -0.158 0.000 0.252 317 G HA3 0.086 3.951 3.960 -0.158 0.000 0.252 317 G C -1.379 173.827 174.900 0.509 0.000 1.206 317 G CA -0.598 44.727 45.100 0.376 0.000 0.861 317 G HN 0.048 nan 8.290 nan 0.000 0.561 318 Y N 1.356 121.973 120.300 0.530 0.000 2.729 318 Y HA 0.107 4.574 4.550 -0.138 0.000 0.331 318 Y C 0.396 176.540 175.900 0.406 0.000 1.208 318 Y CA 0.390 58.734 58.100 0.407 0.000 1.521 318 Y CB 0.065 38.722 38.460 0.329 0.000 1.233 318 Y HN 0.491 nan 8.280 nan 0.000 0.539 319 H N 7.458 126.278 119.070 -0.415 0.000 2.547 319 H HA 0.195 4.683 4.556 -0.113 0.000 0.342 319 H C 0.432 175.399 175.328 -0.602 0.000 1.048 319 H CA -0.532 55.382 56.048 -0.222 0.000 1.204 319 H CB 1.597 31.455 29.762 0.160 0.000 1.493 319 H HN 0.916 nan 8.280 nan 0.000 0.511 320 K N 2.270 122.459 120.400 -0.352 0.000 2.362 320 K HA -0.072 4.153 4.320 -0.158 0.000 0.200 320 K C -0.268 176.376 176.600 0.073 0.000 1.046 320 K CA 0.945 57.167 56.287 -0.108 0.000 0.952 320 K CB 0.515 33.086 32.500 0.118 0.000 0.753 320 K HN 0.144 nan 8.250 nan 0.000 0.466 321 D N -0.272 120.349 120.400 0.369 0.000 2.420 321 D HA 0.090 4.635 4.640 -0.158 0.000 0.255 321 D C -0.783 175.736 176.300 0.364 0.000 1.185 321 D CA -0.737 53.451 54.000 0.313 0.000 0.904 321 D CB 0.302 41.273 40.800 0.286 0.000 1.102 321 D HN 0.120 nan 8.370 nan 0.000 0.534 322 W N 2.096 123.391 121.300 -0.008 0.000 3.180 322 W HA 0.043 4.647 4.660 -0.093 0.000 0.254 322 W C 2.101 178.563 176.519 -0.095 0.000 1.318 322 W CA 0.218 57.508 57.345 -0.091 0.000 1.608 322 W CB -0.503 28.900 29.460 -0.094 0.000 1.124 322 W HN 0.473 nan 8.180 nan 0.000 0.694 323 S N -0.805 114.978 115.700 0.138 0.000 2.561 323 S HA -0.055 4.320 4.470 -0.158 0.000 0.225 323 S C 1.538 176.143 174.600 0.008 0.000 0.977 323 S CA 0.526 58.760 58.200 0.056 0.000 0.926 323 S CB -0.514 62.723 63.200 0.062 0.000 0.769 323 S HN 0.274 nan 8.310 nan 0.000 0.533 324 L N 1.911 123.124 121.223 -0.017 0.000 2.552 324 L HA 0.217 4.462 4.340 -0.158 0.000 0.227 324 L C 1.079 177.893 176.870 -0.094 0.000 1.146 324 L CA 0.294 55.101 54.840 -0.054 0.000 0.858 324 L CB -0.563 41.453 42.059 -0.072 0.000 0.969 324 L HN 0.581 nan 8.230 nan 0.000 0.451 325 S N -2.949 112.678 115.700 -0.122 0.000 2.615 325 S HA 0.289 4.664 4.470 -0.158 0.000 0.269 325 S C -1.072 173.459 174.600 -0.116 0.000 1.161 325 S CA -0.845 57.282 58.200 -0.122 0.000 0.817 325 S CB 1.111 64.198 63.200 -0.188 0.000 1.131 325 S HN 0.021 nan 8.310 nan 0.000 0.467 326 Y N 1.527 121.724 120.300 -0.173 0.000 2.620 326 Y HA 0.471 4.916 4.550 -0.175 0.000 0.330 326 Y C -0.424 175.336 175.900 -0.233 0.000 1.186 326 Y CA 0.248 58.249 58.100 -0.163 0.000 1.467 326 Y CB 0.494 38.874 38.460 -0.134 0.000 1.262 326 Y HN 0.579 nan 8.280 nan 0.000 0.550 327 V N 7.687 126.951 119.914 -1.084 0.000 2.384 327 V HA 0.247 4.272 4.120 -0.158 0.000 0.287 327 V C -0.330 175.215 176.094 -0.915 0.000 1.020 327 V CA -1.268 60.542 62.300 -0.817 0.000 0.850 327 V CB 1.256 32.789 31.823 -0.483 0.000 0.987 327 V HN 0.652 nan 8.190 nan 0.000 0.436 328 K N 2.916 123.017 120.400 -0.498 0.000 2.401 328 K HA 0.301 4.526 4.320 -0.158 0.000 0.278 328 K C 0.700 177.202 176.600 -0.164 0.000 1.018 328 K CA -0.121 56.041 56.287 -0.209 0.000 0.981 328 K CB 0.693 33.124 32.500 -0.115 0.000 0.933 328 K HN 0.878 nan 8.250 nan 0.000 0.477 329 T N 0.052 114.572 114.554 -0.057 0.000 2.849 329 T HA 0.139 4.394 4.350 -0.158 0.000 0.284 329 T C -1.844 172.842 174.700 -0.023 0.000 1.004 329 T CA -1.788 60.296 62.100 -0.027 0.000 1.021 329 T CB 1.001 69.883 68.868 0.023 0.000 1.013 329 T HN 0.231 nan 8.240 nan 0.000 0.527 330 P HA -0.034 nan 4.420 nan 0.000 0.216 330 P C 1.570 178.846 177.300 -0.040 0.000 1.153 330 P CA 1.042 64.132 63.100 -0.017 0.000 0.858 330 P CB -0.108 31.600 31.700 0.014 0.000 0.789 331 I N -0.682 119.880 120.570 -0.013 0.000 2.315 331 I HA -0.218 3.857 4.170 -0.158 0.000 0.248 331 I C 2.217 178.333 176.117 -0.003 0.000 1.117 331 I CA 1.425 62.721 61.300 -0.006 0.000 1.404 331 I CB -0.610 37.423 38.000 0.055 0.000 1.071 331 I HN 0.005 nan 8.210 nan 0.000 0.419 332 E N 0.284 120.481 120.200 -0.006 0.000 2.110 332 E HA -0.178 4.077 4.350 -0.158 0.000 0.193 332 E C 2.318 178.874 176.600 -0.075 0.000 0.988 332 E CA 1.264 57.648 56.400 -0.026 0.000 0.804 332 E CB 0.033 29.748 29.700 0.025 0.000 0.745 332 E HN 0.306 nan 8.360 nan 0.000 0.458 333 V N 1.100 120.966 119.914 -0.081 0.000 2.323 333 V HA -0.230 3.795 4.120 -0.158 0.000 0.244 333 V C 2.193 178.203 176.094 -0.139 0.000 1.041 333 V CA 1.358 63.595 62.300 -0.105 0.000 1.025 333 V CB -0.327 31.436 31.823 -0.099 0.000 0.656 333 V HN 0.250 nan 8.190 nan 0.000 0.451 334 I N 0.229 120.696 120.570 -0.171 0.000 2.163 334 I HA -0.297 3.778 4.170 -0.158 0.000 0.243 334 I C 2.509 178.488 176.117 -0.231 0.000 1.085 334 I CA 2.043 63.170 61.300 -0.287 0.000 1.347 334 I CB -0.526 37.143 38.000 -0.553 0.000 1.044 334 I HN 0.408 nan 8.210 nan 0.000 0.408 335 D N 0.995 121.250 120.400 -0.242 0.000 2.133 335 D HA -0.235 4.310 4.640 -0.158 0.000 0.192 335 D C 2.315 178.364 176.300 -0.418 0.000 1.001 335 D CA 1.699 55.309 54.000 -0.650 0.000 0.844 335 D CB 0.069 40.509 40.800 -0.601 0.000 0.944 335 D HN 0.312 nan 8.370 nan 0.000 0.447 336 R N -0.078 120.284 120.500 -0.231 0.000 2.075 336 R HA -0.017 4.228 4.340 -0.158 0.000 0.232 336 R C 2.681 178.881 176.300 -0.167 0.000 1.126 336 R CA 0.706 56.709 56.100 -0.162 0.000 0.963 336 R CB -0.162 30.071 30.300 -0.111 0.000 0.858 336 R HN 0.293 nan 8.270 nan 0.000 0.435 337 I N 0.116 120.589 120.570 -0.162 0.000 2.127 337 I HA -0.308 3.767 4.170 -0.158 0.000 0.241 337 I C 2.137 178.164 176.117 -0.149 0.000 1.075 337 I CA 1.384 62.606 61.300 -0.130 0.000 1.334 337 I CB -0.318 37.613 38.000 -0.116 0.000 1.040 337 I HN -0.007 nan 8.210 nan 0.000 0.405 338 V N 0.199 119.996 119.914 -0.194 0.000 2.343 338 V HA -0.348 3.677 4.120 -0.158 0.000 0.247 338 V C 2.407 178.245 176.094 -0.426 0.000 1.051 338 V CA 2.317 64.499 62.300 -0.198 0.000 1.036 338 V CB -1.068 30.745 31.823 -0.017 0.000 0.654 338 V HN 0.524 nan 8.190 nan 0.000 0.451 339 H N 0.363 118.911 119.070 -0.870 0.000 2.289 339 H HA -0.254 4.209 4.556 -0.156 0.000 0.296 339 H C 2.277 177.452 175.328 -0.255 0.000 1.091 339 H CA 1.796 57.334 56.048 -0.851 0.000 1.274 339 H CB -0.014 29.415 29.762 -0.554 0.000 1.364 339 H HN 0.408 nan 8.280 nan 0.000 0.490 340 A N 0.282 123.096 122.820 -0.010 0.000 1.873 340 A HA -0.193 4.032 4.320 -0.158 0.000 0.218 340 A C 2.700 180.238 177.584 -0.077 0.000 1.193 340 A CA 2.058 54.088 52.037 -0.013 0.000 0.629 340 A CB -1.081 17.822 19.000 -0.163 0.000 0.826 340 A HN 0.353 nan 8.150 nan 0.000 0.447 341 V N 1.062 120.924 119.914 -0.086 0.000 2.332 341 V HA -0.255 3.770 4.120 -0.158 0.000 0.248 341 V C 2.926 179.070 176.094 0.084 0.000 1.055 341 V CA 2.389 64.668 62.300 -0.035 0.000 1.038 341 V CB -1.063 30.751 31.823 -0.016 0.000 0.651 341 V HN 0.848 nan 8.190 nan 0.000 0.450 342 S N -0.555 115.210 115.700 0.110 0.000 2.469 342 S HA -0.096 4.279 4.470 -0.158 0.000 0.238 342 S C 1.448 176.268 174.600 0.367 0.000 0.998 342 S CA 1.382 59.722 58.200 0.234 0.000 0.957 342 S CB -0.409 62.925 63.200 0.223 0.000 0.764 342 S HN 0.607 nan 8.310 nan 0.000 0.514 343 M N 0.627 120.430 119.600 0.337 0.000 2.589 343 M HA 0.353 4.738 4.480 -0.158 0.000 0.344 343 M C 0.995 177.535 176.300 0.400 0.000 1.168 343 M CA 0.238 55.761 55.300 0.372 0.000 0.956 343 M CB 0.954 33.794 32.600 0.400 0.000 1.370 343 M HN 0.451 nan 8.290 nan 0.000 0.518 344 G N 0.920 109.861 108.800 0.235 0.000 2.160 344 G HA2 -0.171 3.694 3.960 -0.158 0.000 0.244 344 G HA3 -0.171 3.694 3.960 -0.158 0.000 0.244 344 G C 0.033 174.768 174.900 -0.275 0.000 1.022 344 G CA 0.008 45.174 45.100 0.110 0.000 0.741 344 G HN 0.647 nan 8.290 nan 0.000 0.508 345 G N -0.828 107.545 108.800 -0.712 0.000 2.498 345 G HA2 0.622 4.487 3.960 -0.158 0.000 0.312 345 G HA3 0.622 4.487 3.960 -0.158 0.000 0.312 345 G C -0.458 173.971 174.900 -0.785 0.000 1.230 345 G CA -0.773 43.315 45.100 -1.688 0.000 0.968 345 G HN 0.250 nan 8.290 nan 0.000 0.481 346 N N -0.445 117.935 118.700 -0.533 0.000 2.493 346 N HA 0.622 5.267 4.740 -0.158 0.000 0.275 346 N C -0.291 175.143 175.510 -0.128 0.000 1.186 346 N CA -0.339 52.586 53.050 -0.208 0.000 0.978 346 N CB 1.608 40.047 38.487 -0.080 0.000 1.184 346 N HN 0.462 nan 8.380 nan 0.000 0.487 347 M N 1.109 120.685 119.600 -0.041 0.000 2.326 347 M HA 0.503 4.888 4.480 -0.158 0.000 0.306 347 M C -1.960 174.343 176.300 0.005 0.000 1.054 347 M CA -0.752 54.556 55.300 0.013 0.000 0.922 347 M CB 1.540 34.123 32.600 -0.028 0.000 1.632 347 M HN 0.173 nan 8.290 nan 0.000 0.436 348 V N 5.432 125.394 119.914 0.079 0.000 2.444 348 V HA 0.581 4.606 4.120 -0.158 0.000 0.294 348 V C -0.794 175.376 176.094 0.128 0.000 1.022 348 V CA -0.908 61.415 62.300 0.038 0.000 0.850 348 V CB 1.659 33.541 31.823 0.099 0.000 0.992 348 V HN 0.678 nan 8.190 nan 0.000 0.426 349 V N 4.250 124.211 119.914 0.078 0.000 2.383 349 V HA 0.293 4.318 4.120 -0.158 0.000 0.275 349 V C 0.320 176.477 176.094 0.104 0.000 1.036 349 V CA -0.497 61.827 62.300 0.040 0.000 0.889 349 V CB 1.313 33.130 31.823 -0.010 0.000 0.985 349 V HN 0.945 nan 8.190 nan 0.000 0.459 350 N N 3.776 122.487 118.700 0.018 0.000 2.529 350 N HA 0.453 5.098 4.740 -0.158 0.000 0.278 350 N C -1.229 174.165 175.510 -0.193 0.000 1.146 350 N CA 0.018 53.159 53.050 0.152 0.000 0.980 350 N CB 0.511 39.080 38.487 0.136 0.000 1.124 350 N HN 0.412 nan 8.380 nan 0.000 0.458 351 F N 0.360 120.508 119.950 0.329 0.000 2.540 351 F HA 0.486 4.927 4.527 -0.143 0.000 0.317 351 F C 0.852 176.877 175.800 0.375 0.000 1.104 351 F CA -0.929 57.273 58.000 0.337 0.000 0.913 351 F CB 2.440 41.656 39.000 0.360 0.000 1.170 351 F HN 0.523 nan 8.300 nan 0.000 0.450 352 G N 3.485 112.584 108.800 0.500 0.000 2.955 352 G HA2 0.554 4.419 3.960 -0.158 0.000 0.336 352 G HA3 0.554 4.419 3.960 -0.158 0.000 0.336 352 G C -3.094 172.008 174.900 0.338 0.000 1.264 352 G CA -1.651 43.742 45.100 0.488 0.000 1.096 352 G HN 0.208 nan 8.290 nan 0.000 0.486 353 P HA 0.063 nan 4.420 nan 0.000 0.269 353 P C 0.267 177.484 177.300 -0.139 0.000 1.215 353 P CA -0.062 62.699 63.100 -0.566 0.000 0.780 353 P CB 0.771 31.630 31.700 -1.402 0.000 0.898 354 Q N 0.857 120.467 119.800 -0.317 0.000 2.443 354 Q HA 0.276 4.521 4.340 -0.158 0.000 0.232 354 Q C 1.409 177.381 176.000 -0.047 0.000 1.026 354 Q CA -0.272 55.247 55.803 -0.472 0.000 0.924 354 Q CB 0.213 28.647 28.738 -0.506 0.000 1.256 354 Q HN 0.452 nan 8.270 nan 0.000 0.519 355 A N 1.509 124.230 122.820 -0.165 0.000 2.067 355 A HA -0.178 4.047 4.320 -0.158 0.000 0.219 355 A C 1.290 178.768 177.584 -0.177 0.000 1.158 355 A CA 1.669 53.644 52.037 -0.103 0.000 0.661 355 A CB -0.406 18.496 19.000 -0.164 0.000 0.801 355 A HN 0.858 nan 8.150 nan 0.000 0.452 356 D N -1.865 118.451 120.400 -0.140 0.000 2.363 356 D HA 0.216 4.761 4.640 -0.158 0.000 0.226 356 D C 1.192 177.480 176.300 -0.020 0.000 1.020 356 D CA 0.952 54.881 54.000 -0.119 0.000 0.892 356 D CB -0.660 40.082 40.800 -0.097 0.000 0.900 356 D HN 0.774 nan 8.370 nan 0.000 0.531 357 G N -0.069 108.796 108.800 0.109 0.000 2.157 357 G HA2 -0.252 3.613 3.960 -0.158 0.000 0.248 357 G HA3 -0.252 3.613 3.960 -0.158 0.000 0.248 357 G C -0.165 174.825 174.900 0.150 0.000 0.979 357 G CA 0.232 45.454 45.100 0.203 0.000 0.650 357 G HN 0.589 nan 8.290 nan 0.000 0.529 358 D N -0.786 119.591 120.400 -0.038 0.000 2.442 358 D HA 0.725 5.270 4.640 -0.158 0.000 0.254 358 D C -0.081 176.017 176.300 -0.337 0.000 1.069 358 D CA -0.755 53.211 54.000 -0.057 0.000 1.017 358 D CB 0.748 41.555 40.800 0.011 0.000 1.172 358 D HN -0.036 nan 8.370 nan 0.000 0.561 359 F N 0.436 120.282 119.950 -0.173 0.000 2.450 359 F HA 0.363 4.792 4.527 -0.163 0.000 0.332 359 F C 1.012 176.764 175.800 -0.081 0.000 1.093 359 F CA -1.052 56.851 58.000 -0.161 0.000 1.003 359 F CB 1.112 39.985 39.000 -0.213 0.000 1.151 359 F HN 0.154 nan 8.300 nan 0.000 0.474 360 R N 3.965 124.531 120.500 0.111 0.000 2.734 360 R HA 0.127 4.372 4.340 -0.158 0.000 0.266 360 R C -2.148 174.172 176.300 0.033 0.000 1.044 360 R CA -0.991 55.127 56.100 0.029 0.000 1.128 360 R CB 0.003 30.252 30.300 -0.084 0.000 1.010 360 R HN 0.309 nan 8.270 nan 0.000 0.461 361 P HA -0.145 nan 4.420 nan 0.000 0.218 361 P C 0.300 177.613 177.300 0.022 0.000 1.149 361 P CA 1.290 64.400 63.100 0.016 0.000 0.817 361 P CB 0.194 31.898 31.700 0.007 0.000 0.785 362 E N 0.412 120.604 120.200 -0.013 0.000 2.110 362 E HA -0.173 4.082 4.350 -0.158 0.000 0.193 362 E C 2.087 178.757 176.600 0.117 0.000 0.988 362 E CA 1.207 57.637 56.400 0.049 0.000 0.804 362 E CB -0.511 29.226 29.700 0.061 0.000 0.745 362 E HN 0.449 nan 8.360 nan 0.000 0.458 363 E N 0.328 120.601 120.200 0.123 0.000 2.112 363 E HA -0.081 4.174 4.350 -0.158 0.000 0.190 363 E C 1.810 178.557 176.600 0.245 0.000 0.979 363 E CA 0.630 57.193 56.400 0.273 0.000 0.814 363 E CB 0.082 30.056 29.700 0.457 0.000 0.762 363 E HN 0.134 nan 8.360 nan 0.000 0.460 364 K N 0.672 121.137 120.400 0.109 0.000 2.057 364 K HA -0.110 4.115 4.320 -0.158 0.000 0.207 364 K C 2.189 178.809 176.600 0.033 0.000 1.049 364 K CA 1.120 57.414 56.287 0.012 0.000 0.931 364 K CB -0.119 32.379 32.500 -0.003 0.000 0.714 364 K HN 0.026 nan 8.250 nan 0.000 0.440 365 A N 1.321 124.174 122.820 0.055 0.000 1.877 365 A HA -0.216 4.009 4.320 -0.158 0.000 0.216 365 A C 2.155 179.780 177.584 0.069 0.000 1.186 365 A CA 1.683 53.752 52.037 0.053 0.000 0.620 365 A CB -0.450 18.581 19.000 0.052 0.000 0.822 365 A HN 0.252 nan 8.150 nan 0.000 0.443 366 M N 0.377 120.035 119.600 0.096 0.000 2.067 366 M HA -0.048 4.337 4.480 -0.158 0.000 0.260 366 M C 2.200 178.575 176.300 0.125 0.000 1.069 366 M CA 1.915 57.273 55.300 0.096 0.000 1.117 366 M CB -0.840 31.809 32.600 0.081 0.000 1.334 366 M HN 0.377 nan 8.290 nan 0.000 0.407 367 A N -1.104 121.825 122.820 0.182 0.000 1.892 367 A HA -0.218 4.007 4.320 -0.158 0.000 0.218 367 A C 2.238 179.853 177.584 0.050 0.000 1.188 367 A CA 2.626 54.734 52.037 0.119 0.000 0.631 367 A CB -1.571 17.402 19.000 -0.045 0.000 0.822 367 A HN 0.620 nan 8.150 nan 0.000 0.447 368 T N -0.008 114.566 114.554 0.033 0.000 2.777 368 T HA 0.048 4.303 4.350 -0.158 0.000 0.266 368 T C 2.203 176.942 174.700 0.064 0.000 1.040 368 T CA 1.525 63.644 62.100 0.031 0.000 1.141 368 T CB -0.400 68.479 68.868 0.019 0.000 0.868 368 T HN 0.614 nan 8.240 nan 0.000 0.444 369 A N 1.109 123.975 122.820 0.077 0.000 1.898 369 A HA 0.053 4.278 4.320 -0.158 0.000 0.216 369 A C 2.269 179.938 177.584 0.141 0.000 1.181 369 A CA 0.973 53.070 52.037 0.100 0.000 0.620 369 A CB -0.729 18.320 19.000 0.082 0.000 0.819 369 A HN 0.498 nan 8.150 nan 0.000 0.442 370 I N -0.095 120.547 120.570 0.119 0.000 2.208 370 I HA -0.243 3.832 4.170 -0.158 0.000 0.245 370 I C 2.690 178.925 176.117 0.196 0.000 1.097 370 I CA 1.208 62.596 61.300 0.147 0.000 1.363 370 I CB -0.624 37.437 38.000 0.102 0.000 1.051 370 I HN 0.403 nan 8.210 nan 0.000 0.413 371 G N 0.819 109.700 108.800 0.134 0.000 2.418 371 G HA2 -0.230 3.635 3.960 -0.158 0.000 0.217 371 G HA3 -0.230 3.635 3.960 -0.158 0.000 0.217 371 G C 1.726 176.694 174.900 0.114 0.000 1.158 371 G CA 0.574 45.740 45.100 0.109 0.000 0.771 371 G HN 0.315 nan 8.290 nan 0.000 0.545 372 K N -0.885 119.586 120.400 0.118 0.000 2.063 372 K HA -0.156 4.069 4.320 -0.158 0.000 0.208 372 K C 2.169 178.847 176.600 0.131 0.000 1.048 372 K CA 1.363 57.710 56.287 0.099 0.000 0.928 372 K CB -0.263 32.302 32.500 0.108 0.000 0.713 372 K HN 0.494 nan 8.250 nan 0.000 0.442 373 W N 1.154 122.496 121.300 0.070 0.000 2.409 373 W HA -0.125 4.444 4.660 -0.152 0.000 0.299 373 W C 1.967 178.562 176.519 0.126 0.000 1.203 373 W CA 0.905 58.340 57.345 0.150 0.000 1.298 373 W CB 0.086 29.636 29.460 0.149 0.000 1.127 373 W HN -0.082 nan 8.180 nan 0.000 0.528 374 M N 0.463 120.273 119.600 0.350 0.000 2.159 374 M HA -0.207 4.178 4.480 -0.158 0.000 0.263 374 M C 1.777 178.080 176.300 0.005 0.000 1.063 374 M CA 1.764 57.166 55.300 0.169 0.000 1.110 374 M CB -2.043 30.676 32.600 0.198 0.000 1.374 374 M HN 0.178 nan 8.290 nan 0.000 0.411 375 N N 0.297 118.994 118.700 -0.004 0.000 2.166 375 N HA -0.128 4.517 4.740 -0.158 0.000 0.186 375 N C 1.788 177.174 175.510 -0.207 0.000 1.019 375 N CA 1.377 54.390 53.050 -0.061 0.000 0.856 375 N CB 0.031 38.489 38.487 -0.048 0.000 0.993 375 N HN 0.280 nan 8.380 nan 0.000 0.426 376 R N -1.771 118.498 120.500 -0.385 0.000 2.066 376 R HA 0.026 4.271 4.340 -0.158 0.000 0.224 376 R C 0.741 176.507 176.300 -0.890 0.000 1.122 376 R CA 1.210 56.862 56.100 -0.747 0.000 0.974 376 R CB 0.031 29.643 30.300 -1.147 0.000 0.871 376 R HN 0.353 nan 8.270 nan 0.000 0.435 377 Y N -2.049 117.864 120.300 -0.646 0.000 2.527 377 Y HA 0.308 4.763 4.550 -0.159 0.000 0.247 377 Y C 1.674 177.233 175.900 -0.569 0.000 1.138 377 Y CA -0.191 57.443 58.100 -0.778 0.000 1.228 377 Y CB 0.608 38.130 38.460 -1.564 0.000 1.252 377 Y HN 0.086 nan 8.280 nan 0.000 0.531 378 G N 0.381 109.014 108.800 -0.279 0.000 2.498 378 G HA2 -0.254 3.611 3.960 -0.158 0.000 0.219 378 G HA3 -0.254 3.611 3.960 -0.158 0.000 0.219 378 G C 1.717 176.476 174.900 -0.235 0.000 1.119 378 G CA 0.663 45.587 45.100 -0.294 0.000 0.766 378 G HN 0.307 nan 8.290 nan 0.000 0.552 379 K N 0.493 120.797 120.400 -0.160 0.000 2.160 379 K HA -0.054 4.171 4.320 -0.158 0.000 0.206 379 K C 2.433 178.724 176.600 -0.516 0.000 1.047 379 K CA 1.151 57.319 56.287 -0.198 0.000 0.930 379 K CB -0.186 32.212 32.500 -0.169 0.000 0.720 379 K HN 0.266 nan 8.250 nan 0.000 0.450 380 A N -0.094 122.344 122.820 -0.635 0.000 2.238 380 A HA 0.069 4.294 4.320 -0.158 0.000 0.208 380 A C 1.502 178.939 177.584 -0.245 0.000 1.177 380 A CA 0.467 52.070 52.037 -0.724 0.000 0.804 380 A CB 0.281 19.027 19.000 -0.424 0.000 0.823 380 A HN 0.141 nan 8.150 nan 0.000 0.482 381 V N -2.256 117.521 119.914 -0.227 0.000 2.950 381 V HA 0.119 4.144 4.120 -0.158 0.000 0.231 381 V C 0.376 176.400 176.094 -0.117 0.000 1.205 381 V CA -0.118 62.078 62.300 -0.173 0.000 1.239 381 V CB -0.823 30.829 31.823 -0.284 0.000 1.050 381 V HN 0.403 nan 8.190 nan 0.000 0.498 382 Y N 0.949 121.248 120.300 -0.001 0.000 2.610 382 Y HA 0.426 4.881 4.550 -0.159 0.000 0.332 382 Y C 1.258 177.168 175.900 0.016 0.000 1.201 382 Y CA -0.063 58.040 58.100 0.006 0.000 1.465 382 Y CB -0.299 38.159 38.460 -0.003 0.000 1.283 382 Y HN 0.367 nan 8.280 nan 0.000 0.563 383 A N 0.638 123.572 122.820 0.190 0.000 2.798 383 A HA -0.267 3.958 4.320 -0.158 0.000 0.282 383 A C 0.228 177.887 177.584 0.125 0.000 1.464 383 A CA 0.783 52.898 52.037 0.131 0.000 0.844 383 A CB -2.215 16.856 19.000 0.118 0.000 1.006 383 A HN 0.652 nan 8.150 nan 0.000 0.577 384 C N -0.552 118.816 119.300 0.114 0.000 2.345 384 C HA 0.896 5.261 4.460 -0.158 0.000 0.370 384 C C 0.560 175.619 174.990 0.116 0.000 1.209 384 C CA -0.156 58.940 59.018 0.129 0.000 2.133 384 C CB 1.550 29.370 27.740 0.133 0.000 2.293 384 C HN 0.745 nan 8.230 nan 0.000 0.544 385 D N -2.076 118.409 120.400 0.142 0.000 2.759 385 D HA 0.207 4.752 4.640 -0.158 0.000 0.321 385 D C -1.481 174.945 176.300 0.210 0.000 1.267 385 D CA -0.453 53.641 54.000 0.158 0.000 0.933 385 D CB 0.814 41.706 40.800 0.152 0.000 1.431 385 D HN 0.481 nan 8.370 nan 0.000 0.504 386 Y N 1.229 121.597 120.300 0.112 0.000 2.721 386 Y HA 0.308 4.763 4.550 -0.158 0.000 0.329 386 Y C 0.784 176.757 175.900 0.122 0.000 1.211 386 Y CA 0.519 58.697 58.100 0.129 0.000 1.512 386 Y CB 0.729 39.262 38.460 0.123 0.000 1.249 386 Y HN 0.341 nan 8.280 nan 0.000 0.549 387 A N 4.545 127.158 122.820 -0.345 0.000 2.178 387 A HA 0.291 4.516 4.320 -0.158 0.000 0.211 387 A C 1.867 179.219 177.584 -0.387 0.000 1.157 387 A CA 0.632 52.474 52.037 -0.325 0.000 0.780 387 A CB -0.994 17.827 19.000 -0.298 0.000 0.828 387 A HN 1.817 nan 8.150 nan 0.000 0.476 388 G N -2.134 106.035 108.800 -1.051 0.000 2.148 388 G HA2 -0.248 3.617 3.960 -0.158 0.000 0.254 388 G HA3 -0.248 3.617 3.960 -0.158 0.000 0.254 388 G C -0.094 174.724 174.900 -0.135 0.000 0.981 388 G CA 0.350 45.111 45.100 -0.566 0.000 0.670 388 G HN 0.289 nan 8.290 nan 0.000 0.528 389 F N 0.817 120.513 119.950 -0.423 0.000 2.397 389 F HA 0.539 4.971 4.527 -0.158 0.000 0.331 389 F C 0.813 176.547 175.800 -0.110 0.000 1.090 389 F CA -1.524 56.255 58.000 -0.367 0.000 1.065 389 F CB 1.224 39.640 39.000 -0.973 0.000 1.184 389 F HN 0.161 nan 8.300 nan 0.000 0.499 390 E N 2.441 122.704 120.200 0.104 0.000 2.366 390 E HA 0.023 4.278 4.350 -0.158 0.000 0.266 390 E C -0.360 176.387 176.600 0.245 0.000 1.015 390 E CA -0.650 55.837 56.400 0.144 0.000 0.906 390 E CB 0.601 30.348 29.700 0.077 0.000 0.979 390 E HN 0.394 nan 8.360 nan 0.000 0.443 391 K N 3.397 123.892 120.400 0.159 0.000 2.511 391 K HA -0.078 4.147 4.320 -0.158 0.000 0.280 391 K C -0.664 175.856 176.600 -0.134 0.000 1.008 391 K CA 0.694 56.994 56.287 0.021 0.000 1.050 391 K CB 0.532 33.006 32.500 -0.044 0.000 0.889 391 K HN 0.380 nan 8.250 nan 0.000 0.484 392 Q N 2.717 122.245 119.800 -0.454 0.000 2.416 392 Q HA 0.201 4.446 4.340 -0.158 0.000 0.279 392 Q C -0.089 175.391 176.000 -0.867 0.000 1.101 392 Q CA -0.709 54.719 55.803 -0.626 0.000 0.830 392 Q CB 1.455 29.757 28.738 -0.726 0.000 1.402 392 Q HN 0.617 nan 8.270 nan 0.000 0.445 393 D N 0.487 120.535 120.400 -0.587 0.000 2.224 393 D HA -0.102 4.443 4.640 -0.158 0.000 0.205 393 D C 1.675 177.750 176.300 -0.375 0.000 0.965 393 D CA 0.860 54.622 54.000 -0.397 0.000 0.852 393 D CB 0.104 40.802 40.800 -0.171 0.000 0.947 393 D HN 0.639 nan 8.370 nan 0.000 0.494 394 W N 1.055 122.259 121.300 -0.160 0.000 2.525 394 W HA 0.213 4.778 4.660 -0.158 0.000 0.259 394 W C 0.720 177.118 176.519 -0.202 0.000 1.253 394 W CA 0.600 57.847 57.345 -0.164 0.000 1.262 394 W CB -0.282 29.085 29.460 -0.155 0.000 1.122 394 W HN -0.009 nan 8.180 nan 0.000 0.607 395 G N 0.109 108.668 108.800 -0.403 0.000 2.534 395 G HA2 0.252 4.117 3.960 -0.158 0.000 0.142 395 G HA3 0.252 4.117 3.960 -0.158 0.000 0.142 395 G C -2.061 172.308 174.900 -0.885 0.000 1.178 395 G CA -0.956 43.935 45.100 -0.348 0.000 1.037 395 G HN 0.085 nan 8.290 nan 0.000 0.474 396 Y N -0.479 119.803 120.300 -0.030 0.000 2.499 396 Y HA 0.740 5.195 4.550 -0.159 0.000 0.347 396 Y C -0.688 175.227 175.900 0.025 0.000 0.987 396 Y CA -0.825 57.226 58.100 -0.083 0.000 1.044 396 Y CB 1.887 40.380 38.460 0.055 0.000 1.245 396 Y HN 0.518 nan 8.280 nan 0.000 0.461 397 Y N 0.505 120.970 120.300 0.276 0.000 2.352 397 Y HA 0.568 5.023 4.550 -0.158 0.000 0.326 397 Y C 0.528 176.530 175.900 0.170 0.000 1.166 397 Y CA -0.801 57.407 58.100 0.180 0.000 1.182 397 Y CB 1.693 40.133 38.460 -0.034 0.000 1.216 397 Y HN 0.575 nan 8.280 nan 0.000 0.474 398 T N 0.226 114.979 114.554 0.332 0.000 2.906 398 T HA 0.602 4.857 4.350 -0.158 0.000 0.295 398 T C -1.011 173.822 174.700 0.222 0.000 1.061 398 T CA -1.254 61.006 62.100 0.266 0.000 1.000 398 T CB 2.041 71.067 68.868 0.263 0.000 1.103 398 T HN 0.670 nan 8.240 nan 0.000 0.486 399 R N 0.746 121.339 120.500 0.155 0.000 2.387 399 R HA 0.616 4.861 4.340 -0.158 0.000 0.314 399 R C 0.712 177.118 176.300 0.175 0.000 0.958 399 R CA -0.512 55.640 56.100 0.087 0.000 0.846 399 R CB 0.947 31.256 30.300 0.016 0.000 1.147 399 R HN 1.006 nan 8.270 nan 0.000 0.447 400 G N 1.840 110.757 108.800 0.195 0.000 2.667 400 G HA2 0.001 3.866 3.960 -0.158 0.000 0.250 400 G HA3 0.001 3.866 3.960 -0.158 0.000 0.250 400 G C 0.245 175.218 174.900 0.123 0.000 1.212 400 G CA -0.418 44.825 45.100 0.240 0.000 0.874 400 G HN 0.688 nan 8.290 nan 0.000 0.561 401 K N -0.564 119.907 120.400 0.119 0.000 2.211 401 K HA -0.050 4.175 4.320 -0.158 0.000 0.203 401 K C 0.587 177.225 176.600 0.063 0.000 1.050 401 K CA 0.947 57.286 56.287 0.087 0.000 0.945 401 K CB 0.020 32.569 32.500 0.083 0.000 0.732 401 K HN 0.462 nan 8.250 nan 0.000 0.451 402 N N 1.267 119.999 118.700 0.054 0.000 2.699 402 N HA 0.039 4.684 4.740 -0.158 0.000 0.317 402 N C -1.383 174.131 175.510 0.007 0.000 1.661 402 N CA -0.129 52.940 53.050 0.032 0.000 0.979 402 N CB 1.046 39.552 38.487 0.033 0.000 1.329 402 N HN -0.017 nan 8.380 nan 0.000 0.497 403 D N -0.179 120.221 120.400 -0.000 0.000 3.012 403 D HA -0.175 4.370 4.640 -0.158 0.000 0.222 403 D C -0.611 175.630 176.300 -0.097 0.000 1.167 403 D CA 1.141 55.122 54.000 -0.031 0.000 0.854 403 D CB -1.174 39.619 40.800 -0.011 0.000 1.107 403 D HN 0.489 nan 8.370 nan 0.000 0.421 404 E N -0.224 119.887 120.200 -0.148 0.000 2.376 404 E HA 0.330 4.585 4.350 -0.158 0.000 0.266 404 E C 0.135 176.439 176.600 -0.493 0.000 1.009 404 E CA -0.035 56.144 56.400 -0.368 0.000 0.902 404 E CB 1.016 30.422 29.700 -0.490 0.000 0.972 404 E HN -0.019 nan 8.360 nan 0.000 0.439 405 V N 4.481 124.085 119.914 -0.516 0.000 2.409 405 V HA 0.246 4.271 4.120 -0.158 0.000 0.291 405 V C -1.096 174.746 176.094 -0.420 0.000 1.020 405 V CA -0.766 61.279 62.300 -0.424 0.000 0.848 405 V CB 0.299 31.869 31.823 -0.420 0.000 0.990 405 V HN 0.563 nan 8.190 nan 0.000 0.430 406 Y N 4.529 124.835 120.300 0.010 0.000 2.331 406 Y HA 0.599 5.054 4.550 -0.158 0.000 0.338 406 Y C 0.385 176.331 175.900 0.076 0.000 0.992 406 Y CA -0.794 57.328 58.100 0.036 0.000 1.121 406 Y CB 1.556 40.049 38.460 0.054 0.000 1.184 406 Y HN 0.503 nan 8.280 nan 0.000 0.469 407 M N 4.279 123.956 119.600 0.128 0.000 2.080 407 M HA 0.404 4.789 4.480 -0.158 0.000 0.350 407 M C -1.028 175.264 176.300 -0.014 0.000 1.173 407 M CA -0.616 54.672 55.300 -0.020 0.000 1.052 407 M CB 0.724 33.056 32.600 -0.445 0.000 1.577 407 M HN 0.276 nan 8.290 nan 0.000 0.455 408 V N 4.897 124.918 119.914 0.178 0.000 2.333 408 V HA 0.286 4.311 4.120 -0.158 0.000 0.274 408 V C -0.057 176.074 176.094 0.062 0.000 1.028 408 V CA -0.816 61.543 62.300 0.097 0.000 0.851 408 V CB 1.106 33.121 31.823 0.320 0.000 1.000 408 V HN 0.582 nan 8.190 nan 0.000 0.456 409 V N 5.948 125.611 119.914 -0.419 0.000 2.348 409 V HA 0.316 4.341 4.120 -0.158 0.000 0.270 409 V C 0.393 176.223 176.094 -0.439 0.000 1.037 409 V CA 0.179 62.227 62.300 -0.420 0.000 0.872 409 V CB 0.661 31.845 31.823 -1.065 0.000 1.002 409 V HN 0.807 nan 8.190 nan 0.000 0.464 410 F N 1.794 121.702 119.950 -0.070 0.000 2.656 410 F HA 0.280 4.713 4.527 -0.156 0.000 0.291 410 F C 1.110 176.889 175.800 -0.035 0.000 1.122 410 F CA 0.073 58.045 58.000 -0.047 0.000 1.427 410 F CB 0.528 39.511 39.000 -0.028 0.000 1.125 410 F HN 0.445 nan 8.300 nan 0.000 0.583 411 N N 1.186 119.965 118.700 0.132 0.000 2.531 411 N HA 0.136 4.781 4.740 -0.158 0.000 0.268 411 N C -1.014 174.526 175.510 0.050 0.000 1.023 411 N CA -0.310 52.783 53.050 0.072 0.000 0.896 411 N CB 1.515 40.029 38.487 0.045 0.000 1.233 411 N HN 0.039 nan 8.380 nan 0.000 0.512 412 Q N 3.252 123.049 119.800 -0.005 0.000 2.307 412 Q HA 0.257 4.502 4.340 -0.158 0.000 0.259 412 Q C -2.244 173.673 176.000 -0.137 0.000 0.998 412 Q CA -1.126 54.657 55.803 -0.033 0.000 0.923 412 Q CB 0.660 29.378 28.738 -0.033 0.000 1.196 412 Q HN 0.332 nan 8.270 nan 0.000 0.416 413 P HA -0.025 nan 4.420 nan 0.000 0.276 413 P C -0.491 176.749 177.300 -0.101 0.000 1.243 413 P CA 0.056 63.131 63.100 -0.041 0.000 0.768 413 P CB 0.558 32.295 31.700 0.061 0.000 0.856 414 Y N 1.367 121.698 120.300 0.052 0.000 2.315 414 Y HA -0.232 4.222 4.550 -0.159 0.000 0.288 414 Y C 2.767 178.689 175.900 0.037 0.000 1.154 414 Y CA 2.056 60.180 58.100 0.040 0.000 1.229 414 Y CB -0.951 37.528 38.460 0.032 0.000 0.980 414 Y HN 0.420 nan 8.280 nan 0.000 0.540 415 S N -0.215 115.582 115.700 0.161 0.000 2.469 415 S HA -0.232 4.143 4.470 -0.158 0.000 0.238 415 S C 0.895 175.540 174.600 0.075 0.000 0.998 415 S CA 1.103 59.368 58.200 0.109 0.000 0.957 415 S CB -0.490 62.767 63.200 0.095 0.000 0.764 415 S HN 0.630 nan 8.310 nan 0.000 0.514 416 E N -0.630 119.604 120.200 0.056 0.000 3.170 416 E HA -0.208 4.047 4.350 -0.158 0.000 0.284 416 E C -0.284 176.329 176.600 0.021 0.000 0.967 416 E CA 0.682 57.099 56.400 0.029 0.000 0.919 416 E CB -1.411 28.307 29.700 0.030 0.000 1.469 416 E HN 0.653 nan 8.360 nan 0.000 0.444 417 R N 0.193 120.712 120.500 0.031 0.000 2.532 417 R HA 0.508 4.753 4.340 -0.158 0.000 0.297 417 R C -0.738 175.578 176.300 0.026 0.000 0.984 417 R CA -0.607 55.510 56.100 0.027 0.000 0.884 417 R CB 1.368 31.700 30.300 0.052 0.000 1.182 417 R HN -0.060 nan 8.270 nan 0.000 0.442 418 L N 4.815 126.005 121.223 -0.054 0.000 2.255 418 L HA 0.451 4.696 4.340 -0.158 0.000 0.289 418 L C 0.025 176.930 176.870 0.058 0.000 1.046 418 L CA -0.472 54.263 54.840 -0.176 0.000 0.816 418 L CB 0.892 42.552 42.059 -0.666 0.000 1.197 418 L HN 0.464 nan 8.230 nan 0.000 0.427 419 I N 3.937 124.707 120.570 0.333 0.000 2.556 419 I HA 0.131 4.206 4.170 -0.158 0.000 0.284 419 I C -0.228 176.211 176.117 0.537 0.000 1.114 419 I CA -0.115 61.401 61.300 0.360 0.000 1.418 419 I CB 1.147 39.321 38.000 0.289 0.000 1.394 419 I HN 0.259 nan 8.210 nan 0.000 0.552 420 V N 6.011 126.195 119.914 0.450 0.000 2.443 420 V HA 0.379 4.404 4.120 -0.158 0.000 0.293 420 V C 0.312 176.674 176.094 0.446 0.000 1.021 420 V CA -0.787 61.860 62.300 0.577 0.000 0.848 420 V CB 1.361 33.507 31.823 0.539 0.000 0.998 420 V HN 0.785 nan 8.190 nan 0.000 0.424 421 K N 1.898 122.518 120.400 0.366 0.000 2.281 421 K HA 0.693 4.918 4.320 -0.158 0.000 0.272 421 K C 0.263 176.852 176.600 -0.019 0.000 1.048 421 K CA -0.302 56.084 56.287 0.165 0.000 0.898 421 K CB 0.895 33.458 32.500 0.104 0.000 1.128 421 K HN 0.866 nan 8.250 nan 0.000 0.460 422 T N 0.982 115.487 114.554 -0.082 0.000 2.913 422 T HA 0.640 4.895 4.350 -0.158 0.000 0.287 422 T C -2.196 172.245 174.700 -0.432 0.000 1.008 422 T CA -1.778 60.051 62.100 -0.451 0.000 1.067 422 T CB 1.062 69.847 68.868 -0.138 0.000 0.996 422 T HN 0.409 nan 8.240 nan 0.000 0.513 423 P HA 0.333 nan 4.420 nan 0.000 0.272 423 P C -0.105 177.085 177.300 -0.183 0.000 1.240 423 P CA -0.481 62.423 63.100 -0.326 0.000 0.791 423 P CB -0.081 31.425 31.700 -0.323 0.000 0.978 424 K N 0.407 120.740 120.400 -0.112 0.000 2.511 424 K HA 0.356 4.581 4.320 -0.158 0.000 0.280 424 K C 1.352 177.918 176.600 -0.057 0.000 1.008 424 K CA 0.375 56.622 56.287 -0.067 0.000 1.050 424 K CB -1.571 30.902 32.500 -0.045 0.000 0.889 424 K HN 0.948 nan 8.250 nan 0.000 0.484 425 G N 0.387 109.166 108.800 -0.035 0.000 2.241 425 G HA2 -0.164 3.701 3.960 -0.158 0.000 0.244 425 G HA3 -0.164 3.701 3.960 -0.158 0.000 0.244 425 G C 0.124 175.016 174.900 -0.013 0.000 0.998 425 G CA 0.155 45.243 45.100 -0.020 0.000 0.621 425 G HN 0.783 nan 8.290 nan 0.000 0.519 426 I N 2.805 123.356 120.570 -0.032 0.000 2.331 426 I HA 0.519 4.594 4.170 -0.158 0.000 0.292 426 I C 0.791 176.938 176.117 0.049 0.000 0.998 426 I CA -0.235 61.054 61.300 -0.017 0.000 1.267 426 I CB 0.640 38.587 38.000 -0.089 0.000 1.386 426 I HN 0.323 nan 8.210 nan 0.000 0.476 427 T N 3.012 117.603 114.554 0.063 0.000 2.885 427 T HA 0.676 4.931 4.350 -0.158 0.000 0.285 427 T C -0.324 174.353 174.700 -0.037 0.000 1.019 427 T CA -0.767 61.400 62.100 0.111 0.000 1.010 427 T CB 2.112 71.055 68.868 0.125 0.000 1.022 427 T HN 0.159 nan 8.240 nan 0.000 0.466 428 V N 3.083 122.817 119.914 -0.300 0.000 2.348 428 V HA 0.244 4.269 4.120 -0.158 0.000 0.270 428 V C 1.066 177.013 176.094 -0.246 0.000 1.037 428 V CA -0.232 61.819 62.300 -0.415 0.000 0.872 428 V CB 0.615 31.946 31.823 -0.821 0.000 1.002 428 V HN 1.031 nan 8.190 nan 0.000 0.464 429 E N 3.301 123.427 120.200 -0.122 0.000 2.276 429 E HA 0.113 4.368 4.350 -0.158 0.000 0.193 429 E C 0.575 177.140 176.600 -0.059 0.000 0.983 429 E CA 0.349 56.713 56.400 -0.060 0.000 0.861 429 E CB 0.709 30.389 29.700 -0.033 0.000 0.817 429 E HN 0.605 nan 8.360 nan 0.000 0.485 430 K N -0.469 119.882 120.400 -0.080 0.000 2.610 430 K HA 0.524 4.749 4.320 -0.158 0.000 0.278 430 K C -2.123 174.434 176.600 -0.072 0.000 0.964 430 K CA -0.457 55.793 56.287 -0.061 0.000 0.859 430 K CB 1.999 34.475 32.500 -0.041 0.000 1.434 430 K HN -0.018 nan 8.250 nan 0.000 0.410 431 A N 1.598 124.385 122.820 -0.055 0.000 2.414 431 A HA 0.778 5.003 4.320 -0.158 0.000 0.306 431 A C -1.327 176.238 177.584 -0.031 0.000 1.054 431 A CA -0.586 51.419 52.037 -0.052 0.000 0.724 431 A CB 1.977 20.942 19.000 -0.058 0.000 1.267 431 A HN 0.531 nan 8.150 nan 0.000 0.418 432 T N 1.925 116.468 114.554 -0.018 0.000 2.921 432 T HA 0.437 4.692 4.350 -0.158 0.000 0.297 432 T C -0.834 173.878 174.700 0.021 0.000 1.013 432 T CA -0.411 61.688 62.100 -0.002 0.000 0.990 432 T CB 1.282 70.151 68.868 0.002 0.000 1.023 432 T HN 0.645 nan 8.240 nan 0.000 0.447 433 L N 4.168 125.402 121.223 0.017 0.000 2.433 433 L HA 0.276 4.521 4.340 -0.158 0.000 0.275 433 L C 1.253 178.151 176.870 0.047 0.000 1.128 433 L CA -0.206 54.658 54.840 0.040 0.000 0.875 433 L CB 0.227 42.289 42.059 0.005 0.000 1.171 433 L HN 0.703 nan 8.230 nan 0.000 0.463 434 L N 3.930 125.207 121.223 0.091 0.000 2.043 434 L HA -0.212 4.033 4.340 -0.158 0.000 0.212 434 L C 2.312 179.172 176.870 -0.017 0.000 1.075 434 L CA 2.621 57.501 54.840 0.067 0.000 0.752 434 L CB -0.664 41.460 42.059 0.108 0.000 0.891 434 L HN 0.959 nan 8.230 nan 0.000 0.432 435 T N -5.247 109.283 114.554 -0.041 0.000 2.904 435 T HA -0.117 4.138 4.350 -0.158 0.000 0.267 435 T C 1.541 176.186 174.700 -0.092 0.000 1.059 435 T CA 1.498 63.516 62.100 -0.137 0.000 1.137 435 T CB -0.821 67.936 68.868 -0.185 0.000 0.879 435 T HN 0.564 nan 8.240 nan 0.000 0.467 436 T N -3.350 111.172 114.554 -0.054 0.000 2.959 436 T HA 0.521 4.776 4.350 -0.158 0.000 0.254 436 T C 1.936 176.615 174.700 -0.034 0.000 1.003 436 T CA 0.698 62.769 62.100 -0.048 0.000 0.950 436 T CB -0.028 68.811 68.868 -0.047 0.000 1.090 436 T HN 0.876 nan 8.240 nan 0.000 0.503 437 G N 2.552 111.339 108.800 -0.022 0.000 2.179 437 G HA2 -0.300 3.565 3.960 -0.158 0.000 0.260 437 G HA3 -0.300 3.565 3.960 -0.158 0.000 0.260 437 G C -0.064 174.828 174.900 -0.015 0.000 0.977 437 G CA 0.339 45.431 45.100 -0.014 0.000 0.641 437 G HN 1.111 nan 8.290 nan 0.000 0.533 438 E N 1.011 121.199 120.200 -0.020 0.000 2.414 438 E HA 0.318 4.573 4.350 -0.158 0.000 0.263 438 E C -0.240 176.350 176.600 -0.017 0.000 1.000 438 E CA -0.027 56.360 56.400 -0.021 0.000 0.914 438 E CB 0.650 30.333 29.700 -0.029 0.000 0.948 438 E HN 0.230 nan 8.360 nan 0.000 0.444 439 D N 3.095 123.485 120.400 -0.017 0.000 2.425 439 D HA 0.097 4.642 4.640 -0.158 0.000 0.247 439 D C -0.657 175.633 176.300 -0.017 0.000 1.147 439 D CA -0.186 53.804 54.000 -0.015 0.000 0.879 439 D CB 0.520 41.312 40.800 -0.013 0.000 1.179 439 D HN 0.318 nan 8.370 nan 0.000 0.456 440 I N 3.421 123.980 120.570 -0.018 0.000 2.378 440 I HA 0.147 4.222 4.170 -0.158 0.000 0.291 440 I C 0.431 176.539 176.117 -0.015 0.000 0.992 440 I CA -0.608 60.681 61.300 -0.020 0.000 1.154 440 I CB 1.303 39.289 38.000 -0.023 0.000 1.315 440 I HN 0.366 nan 8.210 nan 0.000 0.448 441 T N 5.809 120.358 114.554 -0.008 0.000 2.902 441 T HA 0.251 4.506 4.350 -0.158 0.000 0.301 441 T C 0.251 174.959 174.700 0.013 0.000 1.012 441 T CA -0.085 62.018 62.100 0.005 0.000 1.151 441 T CB 0.441 69.315 68.868 0.010 0.000 0.946 441 T HN 0.290 nan 8.240 nan 0.000 0.542 442 V N 4.621 124.551 119.914 0.027 0.000 2.448 442 V HA 0.457 4.482 4.120 -0.158 0.000 0.295 442 V C -0.078 176.087 176.094 0.118 0.000 1.025 442 V CA -0.804 61.533 62.300 0.061 0.000 0.859 442 V CB 1.778 33.609 31.823 0.012 0.000 0.988 442 V HN 0.681 nan 8.190 nan 0.000 0.431 443 V N 3.613 123.622 119.914 0.157 0.000 2.448 443 V HA 0.390 4.415 4.120 -0.158 0.000 0.295 443 V C 0.111 176.311 176.094 0.177 0.000 1.025 443 V CA -0.706 61.678 62.300 0.140 0.000 0.859 443 V CB 1.775 33.645 31.823 0.079 0.000 0.988 443 V HN 0.955 nan 8.190 nan 0.000 0.431 444 E N 2.391 122.657 120.200 0.109 0.000 2.324 444 E HA 0.152 4.407 4.350 -0.158 0.000 0.271 444 E C 0.850 177.384 176.600 -0.111 0.000 1.028 444 E CA 0.326 56.646 56.400 -0.133 0.000 0.890 444 E CB 1.199 30.794 29.700 -0.174 0.000 1.004 444 E HN 0.913 nan 8.360 nan 0.000 0.431 445 T N 0.271 114.735 114.554 -0.150 0.000 3.023 445 T HA 0.118 4.373 4.350 -0.158 0.000 0.249 445 T C 0.780 175.426 174.700 -0.089 0.000 1.050 445 T CA 0.269 62.326 62.100 -0.073 0.000 1.088 445 T CB 0.636 69.490 68.868 -0.023 0.000 0.946 445 T HN 0.399 nan 8.240 nan 0.000 0.480 446 T N 0.194 114.659 114.554 -0.149 0.000 2.686 446 T HA 0.325 4.580 4.350 -0.158 0.000 0.308 446 T C -1.770 172.827 174.700 -0.173 0.000 1.667 446 T CA -0.881 61.146 62.100 -0.121 0.000 0.987 446 T CB 1.019 69.844 68.868 -0.071 0.000 1.652 446 T HN -0.008 nan 8.240 nan 0.000 0.496 447 R N 2.386 122.814 120.500 -0.120 0.000 2.486 447 R HA 0.063 4.308 4.340 -0.158 0.000 0.303 447 R C 0.656 176.883 176.300 -0.123 0.000 0.958 447 R CA 1.408 57.439 56.100 -0.115 0.000 1.077 447 R CB -1.347 28.913 30.300 -0.067 0.000 0.921 447 R HN 0.885 nan 8.270 nan 0.000 0.406 448 N N 0.597 119.211 118.700 -0.144 0.000 2.850 448 N HA -0.222 4.423 4.740 -0.158 0.000 0.249 448 N C -0.670 174.800 175.510 -0.065 0.000 1.060 448 N CA 1.160 54.166 53.050 -0.073 0.000 0.825 448 N CB -0.515 37.940 38.487 -0.053 0.000 1.132 448 N HN 0.655 nan 8.380 nan 0.000 0.564 449 E N -0.428 119.631 120.200 -0.236 0.000 2.308 449 E HA 0.513 4.768 4.350 -0.158 0.000 0.275 449 E C -1.524 174.879 176.600 -0.329 0.000 0.890 449 E CA -0.619 55.711 56.400 -0.115 0.000 0.754 449 E CB 1.471 31.141 29.700 -0.050 0.000 1.207 449 E HN 0.140 nan 8.360 nan 0.000 0.426 450 Y N 0.899 121.251 120.300 0.087 0.000 2.562 450 Y HA 0.378 4.833 4.550 -0.159 0.000 0.345 450 Y C -0.203 175.749 175.900 0.087 0.000 1.045 450 Y CA -1.220 56.928 58.100 0.078 0.000 1.028 450 Y CB 1.759 40.269 38.460 0.084 0.000 1.297 450 Y HN 0.357 nan 8.280 nan 0.000 0.463 451 N N 1.290 120.120 118.700 0.217 0.000 2.439 451 N HA 0.353 4.998 4.740 -0.158 0.000 0.249 451 N C -1.249 174.329 175.510 0.113 0.000 1.003 451 N CA -0.289 52.846 53.050 0.142 0.000 0.942 451 N CB 1.612 40.155 38.487 0.093 0.000 1.115 451 N HN 0.312 nan 8.380 nan 0.000 0.505 452 V N 1.952 121.900 119.914 0.058 0.000 2.406 452 V HA 0.197 4.222 4.120 -0.158 0.000 0.272 452 V C 0.684 176.754 176.094 -0.039 0.000 1.043 452 V CA -0.531 61.761 62.300 -0.013 0.000 0.915 452 V CB 1.016 32.788 31.823 -0.085 0.000 0.988 452 V HN 0.551 nan 8.190 nan 0.000 0.466 453 S N 3.715 119.404 115.700 -0.018 0.000 2.562 453 S HA 0.272 4.647 4.470 -0.158 0.000 0.281 453 S C 0.276 174.859 174.600 -0.029 0.000 1.333 453 S CA -0.540 57.651 58.200 -0.016 0.000 1.052 453 S CB 1.262 64.459 63.200 -0.006 0.000 0.884 453 S HN 0.802 nan 8.310 nan 0.000 0.506 454 V N 1.947 121.849 119.914 -0.020 0.000 3.237 454 V HA 0.343 4.368 4.120 -0.158 0.000 0.305 454 V C -2.465 173.601 176.094 -0.047 0.000 1.096 454 V CA -1.790 60.507 62.300 -0.005 0.000 1.130 454 V CB -0.809 31.018 31.823 0.007 0.000 1.048 454 V HN 0.573 nan 8.190 nan 0.000 0.484 455 P HA 0.193 nan 4.420 nan 0.000 0.270 455 P C 0.522 177.756 177.300 -0.110 0.000 1.223 455 P CA -0.302 62.718 63.100 -0.133 0.000 0.785 455 P CB 0.472 32.022 31.700 -0.249 0.000 0.923 456 K N 0.922 121.273 120.400 -0.082 0.000 2.063 456 K HA -0.139 4.086 4.320 -0.158 0.000 0.208 456 K C -0.004 176.554 176.600 -0.068 0.000 1.048 456 K CA 1.566 57.817 56.287 -0.060 0.000 0.928 456 K CB -0.007 32.466 32.500 -0.045 0.000 0.713 456 K HN 0.324 nan 8.250 nan 0.000 0.442 457 K N 1.102 121.447 120.400 -0.092 0.000 2.244 457 K HA 0.144 4.369 4.320 -0.158 0.000 0.260 457 K C -0.755 175.757 176.600 -0.146 0.000 0.951 457 K CA -0.750 55.481 56.287 -0.093 0.000 0.826 457 K CB 1.505 33.959 32.500 -0.077 0.000 1.108 457 K HN -0.039 nan 8.250 nan 0.000 0.433 458 N N 3.380 122.004 118.700 -0.125 0.000 2.434 458 N HA 0.024 4.669 4.740 -0.158 0.000 0.268 458 N C -1.755 173.649 175.510 -0.177 0.000 1.256 458 N CA -1.259 51.693 53.050 -0.163 0.000 0.914 458 N CB 0.885 39.322 38.487 -0.085 0.000 1.088 458 N HN 0.347 nan 8.380 nan 0.000 0.478 459 P HA 0.051 nan 4.420 nan 0.000 0.222 459 P C 0.490 177.763 177.300 -0.044 0.000 1.147 459 P CA 0.916 63.902 63.100 -0.191 0.000 0.790 459 P CB 0.055 31.564 31.700 -0.318 0.000 0.780 460 G N -0.146 108.639 108.800 -0.024 0.000 2.153 460 G HA2 -0.240 3.625 3.960 -0.158 0.000 0.252 460 G HA3 -0.240 3.625 3.960 -0.158 0.000 0.252 460 G C -0.131 174.815 174.900 0.076 0.000 0.994 460 G CA 0.481 45.599 45.100 0.029 0.000 0.698 460 G HN 0.558 nan 8.290 nan 0.000 0.521 461 E N -1.795 118.474 120.200 0.115 0.000 2.416 461 E HA 0.558 4.813 4.350 -0.158 0.000 0.280 461 E C -3.311 173.371 176.600 0.136 0.000 1.055 461 E CA -2.370 54.117 56.400 0.144 0.000 0.825 461 E CB 0.661 30.497 29.700 0.226 0.000 1.312 461 E HN 0.022 nan 8.360 nan 0.000 0.452 462 P HA 0.046 nan 4.420 nan 0.000 0.264 462 P C -1.337 175.815 177.300 -0.246 0.000 1.183 462 P CA 0.511 63.430 63.100 -0.301 0.000 0.763 462 P CB -0.183 30.997 31.700 -0.866 0.000 0.807 463 Y N 0.141 120.147 120.300 -0.490 0.000 2.677 463 Y HA 0.797 5.252 4.550 -0.158 0.000 0.334 463 Y C -1.511 174.146 175.900 -0.406 0.000 1.154 463 Y CA -1.559 56.145 58.100 -0.660 0.000 1.070 463 Y CB 0.747 39.052 38.460 -0.259 0.000 1.294 463 Y HN 0.061 nan 8.280 nan 0.000 0.475 464 V N 2.797 122.686 119.914 -0.042 0.000 2.588 464 V HA 0.465 4.490 4.120 -0.158 0.000 0.304 464 V C -0.590 175.589 176.094 0.141 0.000 1.042 464 V CA -0.790 61.520 62.300 0.017 0.000 0.877 464 V CB 1.671 33.547 31.823 0.089 0.000 0.996 464 V HN 0.687 nan 8.190 nan 0.000 0.425 465 I N 3.916 124.517 120.570 0.051 0.000 2.406 465 I HA 0.432 4.507 4.170 -0.158 0.000 0.290 465 I C -0.107 176.047 176.117 0.062 0.000 0.999 465 I CA -0.409 60.921 61.300 0.050 0.000 1.124 465 I CB 1.863 39.842 38.000 -0.036 0.000 1.289 465 I HN 0.645 nan 8.210 nan 0.000 0.441 466 Q N 6.825 126.671 119.800 0.075 0.000 2.256 466 Q HA 0.528 4.772 4.340 -0.158 0.000 0.254 466 Q C -1.534 174.417 176.000 -0.083 0.000 0.916 466 Q CA -0.585 55.227 55.803 0.015 0.000 0.932 466 Q CB 1.312 30.094 28.738 0.073 0.000 1.207 466 Q HN 0.600 nan 8.270 nan 0.000 0.426 467 L N 3.976 125.102 121.223 -0.161 0.000 2.295 467 L HA 0.455 4.700 4.340 -0.158 0.000 0.285 467 L C -0.162 176.616 176.870 -0.153 0.000 1.035 467 L CA -0.632 54.124 54.840 -0.140 0.000 0.806 467 L CB 1.418 43.400 42.059 -0.128 0.000 1.214 467 L HN 0.554 nan 8.230 nan 0.000 0.426 468 K N 3.657 123.992 120.400 -0.108 0.000 2.262 468 K HA 0.455 4.680 4.320 -0.158 0.000 0.282 468 K C -0.629 175.925 176.600 -0.075 0.000 1.066 468 K CA -0.511 55.724 56.287 -0.087 0.000 0.901 468 K CB 0.987 33.450 32.500 -0.062 0.000 1.089 468 K HN 0.481 nan 8.250 nan 0.000 0.476 469 V N 0.061 119.940 119.914 -0.057 0.000 2.994 469 V HA 0.942 4.967 4.120 -0.158 0.000 0.318 469 V C -0.533 175.554 176.094 -0.011 0.000 1.085 469 V CA -0.941 61.345 62.300 -0.024 0.000 0.998 469 V CB 1.472 33.315 31.823 0.033 0.000 1.063 469 V HN 0.809 nan 8.190 nan 0.000 0.447 470 R N 1.204 121.705 120.500 0.002 0.000 2.686 470 R HA 0.932 5.177 4.340 -0.158 0.000 0.283 470 R C 0.507 176.814 176.300 0.012 0.000 0.978 470 R CA -0.261 55.843 56.100 0.006 0.000 0.897 470 R CB 0.794 31.098 30.300 0.007 0.000 1.192 470 R HN 2.674 nan 8.270 nan 0.000 0.457 471 A N 0.000 122.826 122.820 0.010 0.000 2.254 471 A HA 0.000 4.225 4.320 -0.158 0.000 0.244 471 A CA 0.000 52.042 52.037 0.009 0.000 0.836 471 A CB 0.000 19.005 19.000 0.009 0.000 0.831 471 A HN 0.000 nan 8.150 nan 0.000 0.486