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 2wvv_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 IQLKVRAAKX XXXLYRDALT 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 0.000 176.603 176.600 0.004 0.000 1.382 35 E CA 0.000 56.405 56.400 0.008 0.000 0.976 35 E CB 0.000 29.706 29.700 0.010 0.000 0.812 36 I N 1.994 122.567 120.570 0.006 0.000 2.587 36 I HA 0.171 4.324 4.170 -0.027 0.000 0.284 36 I C -1.996 174.119 176.117 -0.004 0.000 1.134 36 I CA -1.674 59.628 61.300 0.003 0.000 1.410 36 I CB -0.016 37.989 38.000 0.009 0.000 1.392 36 I HN 0.321 nan 8.210 nan 0.000 0.545 37 P HA 0.250 nan 4.420 nan 0.000 0.267 37 P C -0.938 176.341 177.300 -0.035 0.000 1.209 37 P CA 0.192 63.278 63.100 -0.025 0.000 0.763 37 P CB 0.446 32.130 31.700 -0.026 0.000 0.816 38 L N 3.481 124.671 121.223 -0.055 0.000 2.445 38 L HA 0.377 4.700 4.340 -0.027 0.000 0.262 38 L C 1.011 177.785 176.870 -0.160 0.000 0.974 38 L CA -0.650 54.142 54.840 -0.080 0.000 0.822 38 L CB 2.558 44.596 42.059 -0.036 0.000 1.339 38 L HN 0.237 nan 8.230 nan 0.000 0.409 39 K N 1.134 121.337 120.400 -0.328 0.000 2.334 39 K HA 0.125 4.429 4.320 -0.027 0.000 0.195 39 K C 0.036 176.313 176.600 -0.539 0.000 1.045 39 K CA 0.829 56.781 56.287 -0.558 0.000 1.004 39 K CB 0.430 32.354 32.500 -0.960 0.000 0.837 39 K HN 0.417 nan 8.250 nan 0.000 0.510 40 Y N 0.163 120.472 120.300 0.016 0.000 2.706 40 Y HA 0.335 4.869 4.550 -0.027 0.000 0.255 40 Y C 1.005 176.887 175.900 -0.030 0.000 1.163 40 Y CA -1.081 57.020 58.100 0.001 0.000 1.174 40 Y CB 0.280 38.761 38.460 0.034 0.000 1.200 40 Y HN -0.037 nan 8.280 nan 0.000 0.544 41 G N 0.551 109.382 108.800 0.051 0.000 2.546 41 G HA2 0.490 4.433 3.960 -0.027 0.000 0.239 41 G HA3 0.490 4.433 3.960 -0.027 0.000 0.239 41 G C -0.060 174.831 174.900 -0.016 0.000 1.476 41 G CA -0.273 44.835 45.100 0.014 0.000 1.064 41 G HN 0.343 nan 8.290 nan 0.000 0.561 42 A N -1.282 121.520 122.820 -0.030 0.000 2.498 42 A HA 0.454 4.757 4.320 -0.027 0.000 0.239 42 A C 1.423 178.984 177.584 -0.038 0.000 1.068 42 A CA 0.916 52.923 52.037 -0.050 0.000 0.766 42 A CB 0.180 19.154 19.000 -0.044 0.000 1.003 42 A HN 1.065 nan 8.150 nan 0.000 0.497 43 T N -0.467 114.058 114.554 -0.049 0.000 3.038 43 T HA 0.104 4.437 4.350 -0.027 0.000 0.244 43 T C 0.584 175.268 174.700 -0.027 0.000 1.016 43 T CA 0.065 62.142 62.100 -0.039 0.000 1.098 43 T CB -0.189 68.648 68.868 -0.052 0.000 0.954 43 T HN 0.502 nan 8.240 nan 0.000 0.469 44 N N 2.126 120.808 118.700 -0.031 0.000 2.514 44 N HA 0.280 5.004 4.740 -0.027 0.000 0.277 44 N C 0.802 176.321 175.510 0.014 0.000 1.126 44 N CA -0.264 52.781 53.050 -0.008 0.000 0.978 44 N CB 1.509 39.990 38.487 -0.009 0.000 1.106 44 N HN 0.349 nan 8.380 nan 0.000 0.461 45 E N 1.036 121.253 120.200 0.030 0.000 2.023 45 E HA 0.074 4.408 4.350 -0.027 0.000 0.195 45 E C 1.116 177.763 176.600 0.078 0.000 0.964 45 E CA 0.424 56.854 56.400 0.049 0.000 0.845 45 E CB -0.510 29.216 29.700 0.043 0.000 0.813 45 E HN 0.607 nan 8.360 nan 0.000 0.476 46 G N 0.834 109.683 108.800 0.082 0.000 2.574 46 G HA2 0.240 4.184 3.960 -0.027 0.000 0.248 46 G HA3 0.240 4.184 3.960 -0.027 0.000 0.248 46 G C -0.374 174.600 174.900 0.123 0.000 1.422 46 G CA -0.526 44.643 45.100 0.114 0.000 1.051 46 G HN -0.035 nan 8.290 nan 0.000 0.560 47 K N 0.504 120.989 120.400 0.142 0.000 2.448 47 K HA 0.117 4.421 4.320 -0.027 0.000 0.278 47 K C 0.373 177.027 176.600 0.090 0.000 1.009 47 K CA 0.210 56.580 56.287 0.137 0.000 0.995 47 K CB 0.686 33.276 32.500 0.150 0.000 0.917 47 K HN 0.260 nan 8.250 nan 0.000 0.481 48 R N 2.154 122.695 120.500 0.068 0.000 2.538 48 R HA -0.071 4.253 4.340 -0.027 0.000 0.282 48 R C 0.596 176.925 176.300 0.049 0.000 1.009 48 R CA 0.386 56.510 56.100 0.041 0.000 1.063 48 R CB 0.421 30.729 30.300 0.013 0.000 0.945 48 R HN 0.517 nan 8.270 nan 0.000 0.414 49 Q N 1.804 121.629 119.800 0.043 0.000 2.135 49 Q HA 0.024 4.348 4.340 -0.027 0.000 0.222 49 Q C -0.460 175.561 176.000 0.036 0.000 0.808 49 Q CA 0.048 55.879 55.803 0.046 0.000 1.049 49 Q CB 0.607 29.375 28.738 0.052 0.000 1.168 49 Q HN 0.718 nan 8.270 nan 0.000 0.483 50 D N 0.116 120.532 120.400 0.027 0.000 2.368 50 D HA 0.020 4.644 4.640 -0.027 0.000 0.240 50 D C -1.863 174.452 176.300 0.025 0.000 1.169 50 D CA -1.293 52.719 54.000 0.021 0.000 0.906 50 D CB 1.358 42.165 40.800 0.011 0.000 1.187 50 D HN -0.182 nan 8.370 nan 0.000 0.435 51 P HA -0.111 nan 4.420 nan 0.000 0.218 51 P C 1.315 178.633 177.300 0.030 0.000 1.149 51 P CA 1.934 65.050 63.100 0.026 0.000 0.817 51 P CB -0.016 31.696 31.700 0.020 0.000 0.785 52 A N -0.938 121.897 122.820 0.024 0.000 1.902 52 A HA -0.206 4.097 4.320 -0.027 0.000 0.217 52 A C 2.235 179.849 177.584 0.049 0.000 1.181 52 A CA 2.054 54.108 52.037 0.028 0.000 0.623 52 A CB -1.403 17.605 19.000 0.012 0.000 0.818 52 A HN 0.111 nan 8.150 nan 0.000 0.443 53 M N -0.330 119.289 119.600 0.031 0.000 2.200 53 M HA -0.105 4.358 4.480 -0.027 0.000 0.265 53 M C 2.102 178.458 176.300 0.095 0.000 1.066 53 M CA 1.556 56.877 55.300 0.034 0.000 1.127 53 M CB -0.454 32.142 32.600 -0.007 0.000 1.379 53 M HN 0.516 nan 8.290 nan 0.000 0.420 54 Q N -0.699 119.144 119.800 0.072 0.000 2.124 54 Q HA -0.229 4.094 4.340 -0.027 0.000 0.202 54 Q C 2.029 178.075 176.000 0.076 0.000 0.977 54 Q CA 1.478 57.326 55.803 0.075 0.000 0.850 54 Q CB -0.223 28.549 28.738 0.057 0.000 0.901 54 Q HN 0.310 nan 8.270 nan 0.000 0.429 55 K N 0.918 121.357 120.400 0.066 0.000 2.057 55 K HA -0.159 4.145 4.320 -0.027 0.000 0.206 55 K C 1.579 178.195 176.600 0.027 0.000 1.050 55 K CA 1.159 57.469 56.287 0.040 0.000 0.935 55 K CB -0.576 31.941 32.500 0.029 0.000 0.715 55 K HN 0.162 nan 8.250 nan 0.000 0.439 56 F N 1.165 121.051 119.950 -0.107 0.000 2.091 56 F HA -0.241 4.269 4.527 -0.028 0.000 0.299 56 F C 2.407 178.088 175.800 -0.198 0.000 1.103 56 F CA 2.115 59.995 58.000 -0.201 0.000 1.228 56 F CB -0.179 38.698 39.000 -0.205 0.000 0.984 56 F HN 0.037 nan 8.300 nan 0.000 0.477 57 R N 0.263 120.884 120.500 0.203 0.000 2.057 57 R HA -0.148 4.176 4.340 -0.027 0.000 0.229 57 R C 1.900 178.217 176.300 0.028 0.000 1.136 57 R CA 1.974 58.149 56.100 0.126 0.000 0.952 57 R CB -0.569 29.823 30.300 0.153 0.000 0.848 57 R HN 0.221 nan 8.270 nan 0.000 0.430 58 D N 0.562 120.987 120.400 0.043 0.000 2.178 58 D HA -0.137 4.487 4.640 -0.027 0.000 0.201 58 D C 1.495 177.834 176.300 0.064 0.000 0.980 58 D CA 0.807 54.841 54.000 0.057 0.000 0.842 58 D CB -0.404 40.428 40.800 0.053 0.000 0.948 58 D HN 0.240 nan 8.370 nan 0.000 0.472 59 N N 0.608 119.306 118.700 -0.004 0.000 2.061 59 N HA -0.177 4.547 4.740 -0.027 0.000 0.193 59 N C 1.148 176.764 175.510 0.177 0.000 1.030 59 N CA 0.946 54.019 53.050 0.038 0.000 0.856 59 N CB 0.077 38.506 38.487 -0.097 0.000 1.023 59 N HN 0.058 nan 8.380 nan 0.000 0.424 60 R N -1.689 118.864 120.500 0.089 0.000 1.732 60 R HA -0.229 4.095 4.340 -0.027 0.000 0.091 60 R C 0.217 176.587 176.300 0.116 0.000 0.933 60 R CA 1.260 57.410 56.100 0.084 0.000 1.938 60 R CB -1.776 28.563 30.300 0.064 0.000 0.530 60 R HN 0.381 nan 8.270 nan 0.000 0.704 61 L N 1.115 122.426 121.223 0.147 0.000 2.305 61 L HA 0.710 5.034 4.340 -0.027 0.000 0.284 61 L C 0.291 177.008 176.870 -0.255 0.000 1.013 61 L CA 0.370 55.207 54.840 -0.004 0.000 0.819 61 L CB 1.619 43.708 42.059 0.049 0.000 1.227 61 L HN 0.381 nan 8.230 nan 0.000 0.417 62 G N 3.145 111.575 108.800 -0.617 0.000 2.630 62 G HA2 0.824 4.767 3.960 -0.027 0.000 0.296 62 G HA3 0.824 4.767 3.960 -0.027 0.000 0.296 62 G C -1.774 172.810 174.900 -0.527 0.000 1.285 62 G CA -0.369 44.026 45.100 -1.176 0.000 0.958 62 G HN 0.918 nan 8.290 nan 0.000 0.479 63 A N -0.235 122.328 122.820 -0.428 0.000 2.350 63 A HA 0.785 5.089 4.320 -0.027 0.000 0.324 63 A C -1.396 176.180 177.584 -0.013 0.000 1.118 63 A CA -0.657 51.360 52.037 -0.033 0.000 0.783 63 A CB 1.098 20.118 19.000 0.033 0.000 1.236 63 A HN 0.612 nan 8.150 nan 0.000 0.457 64 F N 2.102 122.152 119.950 0.166 0.000 2.421 64 F HA 0.541 5.061 4.527 -0.010 0.000 0.337 64 F C -0.279 175.731 175.800 0.350 0.000 1.105 64 F CA -0.783 57.342 58.000 0.207 0.000 1.049 64 F CB 1.200 40.386 39.000 0.309 0.000 1.139 64 F HN 0.285 nan 8.300 nan 0.000 0.479 65 I N 5.463 126.427 120.570 0.656 0.000 2.411 65 I HA 0.177 4.331 4.170 -0.027 0.000 0.284 65 I C -0.530 175.857 176.117 0.449 0.000 1.012 65 I CA -0.485 61.142 61.300 0.544 0.000 1.119 65 I CB 1.052 39.353 38.000 0.501 0.000 1.261 65 I HN 0.518 nan 8.210 nan 0.000 0.448 66 H N 5.446 124.775 119.070 0.431 0.000 2.690 66 H HA 0.175 4.728 4.556 -0.004 0.000 0.289 66 H C -1.274 174.442 175.328 0.647 0.000 1.089 66 H CA -0.161 56.129 56.048 0.403 0.000 1.299 66 H CB 1.414 31.331 29.762 0.258 0.000 1.405 66 H HN 0.522 nan 8.280 nan 0.000 0.463 67 W N 3.141 124.694 121.300 0.422 0.000 2.900 67 W HA 0.486 5.126 4.660 -0.034 0.000 0.336 67 W C -0.708 175.864 176.519 0.089 0.000 1.064 67 W CA -0.664 56.883 57.345 0.338 0.000 1.237 67 W CB 1.738 31.451 29.460 0.422 0.000 1.391 67 W HN 0.744 nan 8.180 nan 0.000 0.468 68 G N 2.719 111.232 108.800 -0.478 0.000 2.561 68 G HA2 0.201 4.144 3.960 -0.027 0.000 0.310 68 G HA3 0.201 4.144 3.960 -0.027 0.000 0.310 68 G C -0.150 174.246 174.900 -0.840 0.000 1.292 68 G CA -0.690 43.952 45.100 -0.762 0.000 0.811 68 G HN 0.424 nan 8.290 nan 0.000 0.482 69 L N 0.016 120.818 121.223 -0.701 0.000 2.127 69 L HA -0.106 4.218 4.340 -0.027 0.000 0.211 69 L C 2.776 179.510 176.870 -0.228 0.000 1.089 69 L CA 1.711 56.235 54.840 -0.528 0.000 0.757 69 L CB -0.719 40.953 42.059 -0.645 0.000 0.899 69 L HN 0.709 nan 8.230 nan 0.000 0.434 70 Y N -0.746 119.730 120.300 0.293 0.000 2.365 70 Y HA -0.164 4.381 4.550 -0.009 0.000 0.287 70 Y C 2.445 178.556 175.900 0.351 0.000 1.162 70 Y CA 0.596 58.968 58.100 0.454 0.000 1.260 70 Y CB -1.305 37.431 38.460 0.461 0.000 0.976 70 Y HN 0.068 nan 8.280 nan 0.000 0.548 71 A N 1.031 123.999 122.820 0.246 0.000 2.015 71 A HA -0.039 4.264 4.320 -0.027 0.000 0.219 71 A C 2.167 179.879 177.584 0.214 0.000 1.163 71 A CA 1.484 53.739 52.037 0.364 0.000 0.646 71 A CB -0.971 18.240 19.000 0.352 0.000 0.806 71 A HN 0.579 nan 8.150 nan 0.000 0.448 72 I N 0.474 121.103 120.570 0.099 0.000 2.110 72 I HA -0.131 4.023 4.170 -0.027 0.000 0.236 72 I C -0.158 176.020 176.117 0.101 0.000 1.068 72 I CA 1.384 62.699 61.300 0.025 0.000 1.333 72 I CB -1.133 36.826 38.000 -0.068 0.000 1.054 72 I HN 0.244 nan 8.210 nan 0.000 0.402 73 P HA -0.041 nan 4.420 nan 0.000 0.225 73 P C 1.036 178.513 177.300 0.295 0.000 1.156 73 P CA 1.375 64.629 63.100 0.256 0.000 0.787 73 P CB -0.137 31.849 31.700 0.477 0.000 0.802 74 G N 0.090 109.112 108.800 0.371 0.000 2.356 74 G HA2 -0.100 3.844 3.960 -0.027 0.000 0.296 74 G HA3 -0.100 3.844 3.960 -0.027 0.000 0.296 74 G C 0.913 175.843 174.900 0.050 0.000 1.022 74 G CA 0.575 45.900 45.100 0.375 0.000 0.961 74 G HN 0.700 nan 8.290 nan 0.000 0.510 75 G N -1.392 107.503 108.800 0.159 0.000 2.175 75 G HA2 -0.190 3.754 3.960 -0.027 0.000 0.244 75 G HA3 -0.190 3.754 3.960 -0.027 0.000 0.244 75 G C 0.083 175.145 174.900 0.271 0.000 0.982 75 G CA 1.075 46.206 45.100 0.052 0.000 0.641 75 G HN 1.476 nan 8.290 nan 0.000 0.527 76 E N -0.322 120.068 120.200 0.315 0.000 2.187 76 E HA 0.532 4.865 4.350 -0.027 0.000 0.268 76 E C -1.099 175.815 176.600 0.523 0.000 0.896 76 E CA -1.269 55.358 56.400 0.378 0.000 0.766 76 E CB 1.049 30.872 29.700 0.205 0.000 1.142 76 E HN 0.255 nan 8.360 nan 0.000 0.408 77 W N 5.381 126.891 121.300 0.350 0.000 2.830 77 W HA 0.230 4.872 4.660 -0.029 0.000 0.335 77 W C -0.652 176.016 176.519 0.248 0.000 1.043 77 W CA -0.584 56.936 57.345 0.292 0.000 1.239 77 W CB 1.164 30.814 29.460 0.318 0.000 1.378 77 W HN 0.728 nan 8.180 nan 0.000 0.456 78 N N 3.078 121.655 118.700 -0.205 0.000 2.725 78 N HA -0.203 4.520 4.740 -0.027 0.000 0.251 78 N C 0.779 176.308 175.510 0.031 0.000 1.031 78 N CA 2.283 55.273 53.050 -0.100 0.000 0.720 78 N CB -1.215 37.282 38.487 0.016 0.000 0.930 78 N HN 0.939 nan 8.380 nan 0.000 0.543 79 G N -1.384 107.432 108.800 0.026 0.000 2.205 79 G HA2 -0.387 3.557 3.960 -0.027 0.000 0.261 79 G HA3 -0.387 3.557 3.960 -0.027 0.000 0.261 79 G C 0.124 175.058 174.900 0.056 0.000 0.980 79 G CA 0.776 45.898 45.100 0.037 0.000 0.632 79 G HN 0.657 nan 8.290 nan 0.000 0.533 80 K N 0.793 121.253 120.400 0.100 0.000 2.240 80 K HA 0.586 4.890 4.320 -0.027 0.000 0.271 80 K C 0.140 176.766 176.600 0.044 0.000 1.018 80 K CA -0.685 55.602 56.287 -0.001 0.000 0.874 80 K CB 1.408 33.828 32.500 -0.132 0.000 1.098 80 K HN 0.010 nan 8.250 nan 0.000 0.458 81 V N 5.688 125.604 119.914 0.003 0.000 2.455 81 V HA 0.152 4.255 4.120 -0.027 0.000 0.273 81 V C -0.629 175.478 176.094 0.022 0.000 1.045 81 V CA -0.372 61.995 62.300 0.111 0.000 0.976 81 V CB -0.019 31.883 31.823 0.132 0.000 0.993 81 V HN 0.608 nan 8.190 nan 0.000 0.475 82 Y N 2.447 122.883 120.300 0.226 0.000 2.342 82 Y HA 0.497 5.022 4.550 -0.043 0.000 0.334 82 Y C 1.407 177.425 175.900 0.197 0.000 1.067 82 Y CA -0.147 58.055 58.100 0.170 0.000 1.128 82 Y CB 1.724 40.321 38.460 0.229 0.000 1.200 82 Y HN 0.665 nan 8.280 nan 0.000 0.464 83 G N 1.919 110.786 108.800 0.111 0.000 2.623 83 G HA2 0.060 4.003 3.960 -0.027 0.000 0.214 83 G HA3 0.060 4.003 3.960 -0.027 0.000 0.214 83 G C 0.872 175.715 174.900 -0.096 0.000 1.138 83 G CA 0.311 45.406 45.100 -0.009 0.000 0.794 83 G HN 0.891 nan 8.290 nan 0.000 0.535 84 G N 0.129 108.766 108.800 -0.273 0.000 2.690 84 G HA2 0.439 4.382 3.960 -0.027 0.000 0.239 84 G HA3 0.439 4.382 3.960 -0.027 0.000 0.239 84 G C 0.547 175.615 174.900 0.280 0.000 1.233 84 G CA 0.170 45.016 45.100 -0.424 0.000 0.847 84 G HN 0.646 nan 8.290 nan 0.000 0.588 85 A N 0.214 123.350 122.820 0.526 0.000 2.566 85 A HA 0.453 4.756 4.320 -0.027 0.000 0.245 85 A C 1.815 179.856 177.584 0.761 0.000 1.056 85 A CA 0.772 53.175 52.037 0.609 0.000 0.757 85 A CB 0.045 19.433 19.000 0.646 0.000 0.979 85 A HN 1.786 nan 8.150 nan 0.000 0.508 86 A N 2.275 125.445 122.820 0.584 0.000 1.972 86 A HA -0.133 4.171 4.320 -0.027 0.000 0.219 86 A C 1.880 179.668 177.584 0.339 0.000 1.169 86 A CA 1.651 54.000 52.037 0.520 0.000 0.635 86 A CB -0.343 18.940 19.000 0.472 0.000 0.810 86 A HN 0.955 nan 8.150 nan 0.000 0.446 87 E N -1.390 118.848 120.200 0.064 0.000 2.409 87 E HA -0.193 4.141 4.350 -0.027 0.000 0.198 87 E C 0.796 177.287 176.600 -0.182 0.000 1.024 87 E CA 0.633 56.749 56.400 -0.474 0.000 0.861 87 E CB -0.418 28.539 29.700 -1.238 0.000 0.788 87 E HN 0.828 nan 8.360 nan 0.000 0.521 88 W N 0.653 121.911 121.300 -0.070 0.000 3.239 88 W HA 0.270 4.922 4.660 -0.012 0.000 0.368 88 W C 1.508 177.504 176.519 -0.873 0.000 1.154 88 W CA -0.616 56.511 57.345 -0.363 0.000 1.860 88 W CB 0.133 29.251 29.460 -0.570 0.000 1.094 88 W HN 0.067 nan 8.180 nan 0.000 0.643 89 L N 1.545 122.627 121.223 -0.236 0.000 2.127 89 L HA -0.199 4.124 4.340 -0.027 0.000 0.211 89 L C 2.495 178.988 176.870 -0.628 0.000 1.089 89 L CA 1.923 56.636 54.840 -0.212 0.000 0.757 89 L CB -0.574 41.618 42.059 0.223 0.000 0.899 89 L HN -0.014 nan 8.230 nan 0.000 0.434 90 K N -1.294 118.455 120.400 -1.084 0.000 2.074 90 K HA -0.229 4.074 4.320 -0.027 0.000 0.209 90 K C 2.313 178.387 176.600 -0.876 0.000 1.048 90 K CA 1.723 57.279 56.287 -1.218 0.000 0.926 90 K CB -0.253 31.322 32.500 -1.542 0.000 0.713 90 K HN 0.460 nan 8.250 nan 0.000 0.444 91 S N -0.179 114.983 115.700 -0.897 0.000 2.345 91 S HA -0.121 4.333 4.470 -0.027 0.000 0.219 91 S C 1.726 176.083 174.600 -0.404 0.000 1.031 91 S CA 1.146 58.929 58.200 -0.695 0.000 0.984 91 S CB -0.453 62.373 63.200 -0.622 0.000 0.874 91 S HN 0.555 nan 8.310 nan 0.000 0.451 92 W N 1.394 122.553 121.300 -0.234 0.000 2.338 92 W HA 0.009 4.654 4.660 -0.024 0.000 0.304 92 W C 2.537 178.758 176.519 -0.496 0.000 1.212 92 W CA 0.338 57.507 57.345 -0.294 0.000 1.264 92 W CB -0.349 28.915 29.460 -0.326 0.000 1.142 92 W HN 0.383 nan 8.180 nan 0.000 0.512 93 A N 0.073 122.605 122.820 -0.480 0.000 2.275 93 A HA 0.105 4.409 4.320 -0.027 0.000 0.212 93 A C 0.810 178.249 177.584 -0.241 0.000 1.201 93 A CA 0.160 51.937 52.037 -0.433 0.000 0.843 93 A CB -0.336 18.353 19.000 -0.519 0.000 0.873 93 A HN 0.091 nan 8.150 nan 0.000 0.492 94 K N -0.764 119.482 120.400 -0.256 0.000 3.148 94 K HA -0.130 4.174 4.320 -0.027 0.000 0.267 94 K C -0.342 176.127 176.600 -0.217 0.000 0.996 94 K CA 0.753 56.916 56.287 -0.208 0.000 0.737 94 K CB -3.043 29.407 32.500 -0.084 0.000 1.308 94 K HN 0.320 nan 8.250 nan 0.000 0.470 95 V N 1.113 120.817 119.914 -0.351 0.000 2.461 95 V HA 0.181 4.285 4.120 -0.027 0.000 0.275 95 V C -1.573 174.418 176.094 -0.172 0.000 1.047 95 V CA -1.564 60.571 62.300 -0.274 0.000 0.955 95 V CB 0.979 32.517 31.823 -0.474 0.000 0.988 95 V HN 0.102 nan 8.190 nan 0.000 0.471 96 P HA 0.156 nan 4.420 nan 0.000 0.269 96 P C 0.703 178.008 177.300 0.009 0.000 1.215 96 P CA 0.014 63.095 63.100 -0.032 0.000 0.780 96 P CB 0.763 32.474 31.700 0.018 0.000 0.898 97 A N 2.383 125.199 122.820 -0.006 0.000 1.873 97 A HA -0.264 4.039 4.320 -0.027 0.000 0.218 97 A C 1.795 179.406 177.584 0.045 0.000 1.193 97 A CA 2.233 54.282 52.037 0.021 0.000 0.629 97 A CB -1.480 17.523 19.000 0.006 0.000 0.826 97 A HN 0.497 nan 8.150 nan 0.000 0.447 98 D N -0.937 119.493 120.400 0.050 0.000 2.104 98 D HA -0.167 4.457 4.640 -0.027 0.000 0.194 98 D C 1.946 178.296 176.300 0.083 0.000 0.994 98 D CA 1.597 55.637 54.000 0.067 0.000 0.830 98 D CB -0.336 40.510 40.800 0.078 0.000 0.959 98 D HN 0.745 nan 8.370 nan 0.000 0.452 99 E N -0.512 119.755 120.200 0.112 0.000 2.072 99 E HA -0.150 4.184 4.350 -0.027 0.000 0.191 99 E C 2.058 178.770 176.600 0.187 0.000 0.985 99 E CA 0.548 57.043 56.400 0.158 0.000 0.801 99 E CB -0.160 29.664 29.700 0.207 0.000 0.750 99 E HN 0.402 nan 8.360 nan 0.000 0.452 100 W N 1.207 122.496 121.300 -0.019 0.000 2.335 100 W HA -0.201 4.442 4.660 -0.028 0.000 0.311 100 W C 1.577 178.066 176.519 -0.051 0.000 1.213 100 W CA 1.069 58.376 57.345 -0.063 0.000 1.274 100 W CB -0.189 29.180 29.460 -0.151 0.000 1.148 100 W HN 0.125 nan 8.180 nan 0.000 0.498 101 L N 0.848 122.067 121.223 -0.006 0.000 2.376 101 L HA -0.129 4.194 4.340 -0.027 0.000 0.219 101 L C 2.379 179.172 176.870 -0.128 0.000 1.133 101 L CA 0.883 55.636 54.840 -0.145 0.000 0.816 101 L CB -0.652 41.243 42.059 -0.275 0.000 0.933 101 L HN -0.175 nan 8.230 nan 0.000 0.449 102 K N 0.292 120.654 120.400 -0.063 0.000 2.360 102 K HA -0.136 4.168 4.320 -0.027 0.000 0.201 102 K C 1.923 178.453 176.600 -0.116 0.000 1.046 102 K CA 0.928 57.190 56.287 -0.043 0.000 0.940 102 K CB -0.207 32.300 32.500 0.012 0.000 0.748 102 K HN 0.344 nan 8.250 nan 0.000 0.465 103 L N 0.449 121.529 121.223 -0.238 0.000 2.263 103 L HA -0.214 4.110 4.340 -0.027 0.000 0.216 103 L C 2.279 178.984 176.870 -0.274 0.000 1.111 103 L CA 0.992 55.650 54.840 -0.304 0.000 0.773 103 L CB -0.478 41.258 42.059 -0.539 0.000 0.906 103 L HN 0.276 nan 8.230 nan 0.000 0.439 104 M N -0.528 118.898 119.600 -0.291 0.000 2.195 104 M HA -0.249 4.215 4.480 -0.027 0.000 0.260 104 M C 1.453 177.718 176.300 -0.059 0.000 1.066 104 M CA 1.533 56.691 55.300 -0.238 0.000 1.089 104 M CB -0.462 32.055 32.600 -0.138 0.000 1.377 104 M HN 0.198 nan 8.290 nan 0.000 0.411 105 D N 0.039 120.410 120.400 -0.049 0.000 2.310 105 D HA -0.116 4.507 4.640 -0.027 0.000 0.212 105 D C 1.434 177.725 176.300 -0.015 0.000 0.965 105 D CA 1.045 55.037 54.000 -0.014 0.000 0.879 105 D CB -0.102 40.687 40.800 -0.018 0.000 0.921 105 D HN 0.542 nan 8.370 nan 0.000 0.510 106 Q N -1.074 118.703 119.800 -0.038 0.000 2.247 106 Q HA 0.038 4.362 4.340 -0.027 0.000 0.211 106 Q C 0.289 176.261 176.000 -0.046 0.000 0.861 106 Q CA -0.398 55.374 55.803 -0.051 0.000 0.949 106 Q CB 0.730 29.417 28.738 -0.085 0.000 1.115 106 Q HN 0.307 nan 8.270 nan 0.000 0.507 107 W N 2.420 123.590 121.300 -0.218 0.000 2.585 107 W HA 0.178 4.818 4.660 -0.032 0.000 0.337 107 W C -0.589 175.839 176.519 -0.152 0.000 1.226 107 W CA 0.362 57.551 57.345 -0.259 0.000 1.463 107 W CB 0.207 29.465 29.460 -0.337 0.000 1.458 107 W HN 0.034 nan 8.180 nan 0.000 0.458 108 N N 7.307 125.710 118.700 -0.494 0.000 2.700 108 N HA 0.166 4.890 4.740 -0.027 0.000 0.242 108 N C -2.759 172.442 175.510 -0.516 0.000 1.541 108 N CA -1.236 51.613 53.050 -0.336 0.000 0.764 108 N CB 0.849 39.283 38.487 -0.089 0.000 1.319 108 N HN 0.051 nan 8.380 nan 0.000 0.518 109 P HA 0.080 nan 4.420 nan 0.000 0.249 109 P C 0.988 178.054 177.300 -0.390 0.000 1.737 109 P CA -0.042 62.654 63.100 -0.673 0.000 1.128 109 P CB 0.403 31.679 31.700 -0.707 0.000 1.942 110 T N 1.869 116.336 114.554 -0.144 0.000 2.721 110 T HA -0.179 4.154 4.350 -0.027 0.000 0.268 110 T C 1.357 176.111 174.700 0.089 0.000 1.038 110 T CA 1.537 63.667 62.100 0.051 0.000 1.145 110 T CB -0.242 68.643 68.868 0.029 0.000 0.858 110 T HN 0.308 nan 8.240 nan 0.000 0.459 111 K N -0.109 120.320 120.400 0.049 0.000 2.487 111 K HA 0.102 4.406 4.320 -0.027 0.000 0.192 111 K C 0.471 177.141 176.600 0.116 0.000 1.027 111 K CA -0.364 55.965 56.287 0.071 0.000 1.054 111 K CB -0.087 32.439 32.500 0.044 0.000 0.824 111 K HN 0.402 nan 8.250 nan 0.000 0.510 112 F N 3.321 123.257 119.950 -0.024 0.000 2.602 112 F HA -0.064 4.446 4.527 -0.028 0.000 0.385 112 F C -0.050 175.710 175.800 -0.066 0.000 1.063 112 F CA 0.026 57.976 58.000 -0.083 0.000 1.233 112 F CB 0.354 39.270 39.000 -0.139 0.000 1.067 112 F HN -0.058 nan 8.300 nan 0.000 0.564 113 D N 4.987 124.806 120.400 -0.969 0.000 2.478 113 D HA 0.339 4.962 4.640 -0.027 0.000 0.240 113 D C 0.263 175.928 176.300 -1.058 0.000 1.364 113 D CA 0.016 53.546 54.000 -0.784 0.000 0.987 113 D CB 1.535 42.172 40.800 -0.273 0.000 1.328 113 D HN 0.626 nan 8.370 nan 0.000 0.584 114 A N 4.303 126.408 122.820 -1.191 0.000 1.933 114 A HA -0.150 4.154 4.320 -0.027 0.000 0.218 114 A C 1.849 179.181 177.584 -0.420 0.000 1.175 114 A CA 1.229 52.757 52.037 -0.850 0.000 0.628 114 A CB -0.173 18.556 19.000 -0.452 0.000 0.814 114 A HN 0.590 nan 8.150 nan 0.000 0.444 115 K N -0.300 119.923 120.400 -0.295 0.000 2.097 115 K HA -0.156 4.147 4.320 -0.027 0.000 0.206 115 K C 2.170 178.704 176.600 -0.111 0.000 1.049 115 K CA 1.537 57.722 56.287 -0.170 0.000 0.933 115 K CB -0.126 32.303 32.500 -0.119 0.000 0.717 115 K HN 0.514 nan 8.250 nan 0.000 0.442 116 K N 0.091 120.440 120.400 -0.085 0.000 2.097 116 K HA -0.150 4.153 4.320 -0.027 0.000 0.205 116 K C 1.698 178.358 176.600 0.100 0.000 1.050 116 K CA 1.121 57.414 56.287 0.010 0.000 0.938 116 K CB -0.011 32.517 32.500 0.045 0.000 0.718 116 K HN 0.123 nan 8.250 nan 0.000 0.442 117 W N 0.844 122.031 121.300 -0.188 0.000 2.358 117 W HA -0.057 4.589 4.660 -0.024 0.000 0.303 117 W C 2.405 178.819 176.519 -0.175 0.000 1.208 117 W CA 1.273 58.550 57.345 -0.112 0.000 1.274 117 W CB -0.936 28.497 29.460 -0.045 0.000 1.138 117 W HN 0.210 nan 8.180 nan 0.000 0.515 118 A N 0.069 122.838 122.820 -0.084 0.000 1.930 118 A HA -0.157 4.146 4.320 -0.027 0.000 0.217 118 A C 2.081 179.675 177.584 0.017 0.000 1.175 118 A CA 1.452 53.438 52.037 -0.084 0.000 0.627 118 A CB -0.474 18.404 19.000 -0.204 0.000 0.815 118 A HN 0.082 nan 8.150 nan 0.000 0.443 119 K N -0.713 119.669 120.400 -0.029 0.000 2.097 119 K HA -0.083 4.220 4.320 -0.027 0.000 0.205 119 K C 2.041 178.600 176.600 -0.067 0.000 1.050 119 K CA 1.375 57.640 56.287 -0.037 0.000 0.938 119 K CB -0.485 31.989 32.500 -0.043 0.000 0.718 119 K HN 0.681 nan 8.250 nan 0.000 0.442 120 M N 0.656 120.184 119.600 -0.120 0.000 2.117 120 M HA -0.170 4.293 4.480 -0.027 0.000 0.262 120 M C 2.096 178.264 176.300 -0.221 0.000 1.065 120 M CA 1.810 56.969 55.300 -0.235 0.000 1.114 120 M CB -0.123 32.196 32.600 -0.469 0.000 1.361 120 M HN 0.104 nan 8.290 nan 0.000 0.408 121 A N 0.435 123.168 122.820 -0.145 0.000 1.898 121 A HA -0.200 4.103 4.320 -0.027 0.000 0.216 121 A C 2.186 179.743 177.584 -0.046 0.000 1.181 121 A CA 1.932 53.910 52.037 -0.100 0.000 0.620 121 A CB -0.760 18.271 19.000 0.052 0.000 0.819 121 A HN 0.610 nan 8.150 nan 0.000 0.442 122 K N -0.078 120.316 120.400 -0.010 0.000 2.057 122 K HA -0.184 4.119 4.320 -0.027 0.000 0.207 122 K C 1.800 178.390 176.600 -0.017 0.000 1.049 122 K CA 1.710 57.992 56.287 -0.009 0.000 0.931 122 K CB -0.196 32.302 32.500 -0.003 0.000 0.714 122 K HN 0.623 nan 8.250 nan 0.000 0.440 123 E N 0.228 120.408 120.200 -0.034 0.000 2.268 123 E HA -0.183 4.150 4.350 -0.027 0.000 0.195 123 E C 1.858 178.453 176.600 -0.009 0.000 0.995 123 E CA 0.956 57.340 56.400 -0.026 0.000 0.836 123 E CB -0.055 29.620 29.700 -0.043 0.000 0.763 123 E HN 0.392 nan 8.360 nan 0.000 0.491 124 M N -0.527 119.058 119.600 -0.024 0.000 2.492 124 M HA 0.006 4.469 4.480 -0.027 0.000 0.262 124 M C 1.059 177.401 176.300 0.070 0.000 1.090 124 M CA 1.466 56.773 55.300 0.011 0.000 1.110 124 M CB 0.416 32.998 32.600 -0.030 0.000 1.407 124 M HN 0.213 nan 8.290 nan 0.000 0.470 125 G N 1.049 109.892 108.800 0.071 0.000 2.141 125 G HA2 -0.244 3.699 3.960 -0.027 0.000 0.242 125 G HA3 -0.244 3.699 3.960 -0.027 0.000 0.242 125 G C 0.193 175.195 174.900 0.169 0.000 0.982 125 G CA 0.458 45.655 45.100 0.161 0.000 0.662 125 G HN 0.686 nan 8.290 nan 0.000 0.527 126 T N -1.585 112.999 114.554 0.048 0.000 2.901 126 T HA 0.599 4.932 4.350 -0.027 0.000 0.301 126 T C 1.112 175.795 174.700 -0.028 0.000 1.012 126 T CA 0.156 62.245 62.100 -0.018 0.000 1.135 126 T CB 1.669 70.463 68.868 -0.124 0.000 0.936 126 T HN 0.031 nan 8.240 nan 0.000 0.539 127 K N 1.687 122.084 120.400 -0.006 0.000 2.354 127 K HA 0.177 4.480 4.320 -0.027 0.000 0.194 127 K C -0.092 176.536 176.600 0.047 0.000 1.038 127 K CA 0.277 56.569 56.287 0.007 0.000 1.052 127 K CB 0.050 32.568 32.500 0.031 0.000 0.861 127 K HN 0.925 nan 8.250 nan 0.000 0.535 128 Y N -3.431 116.714 120.300 -0.258 0.000 2.638 128 Y HA 0.624 5.159 4.550 -0.026 0.000 0.335 128 Y C -1.000 174.631 175.900 -0.449 0.000 1.155 128 Y CA -1.514 56.341 58.100 -0.408 0.000 1.046 128 Y CB 1.173 39.251 38.460 -0.637 0.000 1.303 128 Y HN -0.335 nan 8.280 nan 0.000 0.460 129 V N 1.969 121.619 119.914 -0.440 0.000 2.709 129 V HA 0.466 4.569 4.120 -0.027 0.000 0.308 129 V C -1.007 174.889 176.094 -0.330 0.000 1.062 129 V CA -1.292 60.706 62.300 -0.502 0.000 0.901 129 V CB 2.097 33.453 31.823 -0.779 0.000 1.003 129 V HN 0.738 nan 8.190 nan 0.000 0.425 130 K N 4.976 125.199 120.400 -0.296 0.000 2.307 130 K HA 0.701 5.004 4.320 -0.027 0.000 0.263 130 K C -1.239 175.386 176.600 0.042 0.000 0.973 130 K CA -0.387 55.783 56.287 -0.194 0.000 0.846 130 K CB 2.007 34.095 32.500 -0.687 0.000 1.100 130 K HN 0.511 nan 8.250 nan 0.000 0.438 131 I N 2.028 122.739 120.570 0.236 0.000 2.404 131 I HA 0.123 4.277 4.170 -0.027 0.000 0.293 131 I C 0.573 176.887 176.117 0.330 0.000 0.992 131 I CA -0.967 60.525 61.300 0.320 0.000 1.149 131 I CB 1.963 40.164 38.000 0.335 0.000 1.315 131 I HN 0.582 nan 8.210 nan 0.000 0.446 132 T N 0.332 115.027 114.554 0.235 0.000 2.771 132 T HA 0.025 4.358 4.350 -0.027 0.000 0.277 132 T C 1.285 176.111 174.700 0.210 0.000 0.919 132 T CA -0.223 61.965 62.100 0.146 0.000 1.163 132 T CB 0.137 68.952 68.868 -0.088 0.000 0.876 132 T HN 0.873 nan 8.240 nan 0.000 0.545 133 T N 0.266 114.954 114.554 0.223 0.000 2.857 133 T HA 0.038 4.372 4.350 -0.027 0.000 0.266 133 T C 0.561 175.428 174.700 0.278 0.000 1.048 133 T CA 0.453 62.630 62.100 0.128 0.000 1.139 133 T CB -0.084 68.712 68.868 -0.121 0.000 0.874 133 T HN 0.713 nan 8.240 nan 0.000 0.455 134 K N -0.051 120.479 120.400 0.216 0.000 2.589 134 K HA 0.345 4.649 4.320 -0.027 0.000 0.253 134 K C -1.658 174.991 176.600 0.081 0.000 0.974 134 K CA -0.666 55.663 56.287 0.069 0.000 0.835 134 K CB 1.595 34.048 32.500 -0.077 0.000 1.272 134 K HN 0.325 nan 8.250 nan 0.000 0.444 135 H N 0.754 119.833 119.070 0.015 0.000 2.645 135 H HA 0.322 4.860 4.556 -0.030 0.000 0.308 135 H C 0.967 176.132 175.328 -0.272 0.000 1.495 135 H CA 0.341 56.355 56.048 -0.058 0.000 1.518 135 H CB 0.843 30.595 29.762 -0.015 0.000 1.752 135 H HN 0.718 nan 8.280 nan 0.000 0.797 136 H N -0.742 117.930 119.070 -0.663 0.000 2.422 136 H HA -0.138 4.399 4.556 -0.032 0.000 0.298 136 H C 1.741 176.367 175.328 -1.170 0.000 1.098 136 H CA 1.171 56.436 56.048 -1.304 0.000 1.315 136 H CB 0.266 28.654 29.762 -2.289 0.000 1.382 136 H HN 0.700 nan 8.280 nan 0.000 0.523 137 E N 0.489 120.422 120.200 -0.446 0.000 2.209 137 E HA -0.138 4.196 4.350 -0.027 0.000 0.196 137 E C 1.739 178.371 176.600 0.054 0.000 0.993 137 E CA 0.839 57.248 56.400 0.014 0.000 0.819 137 E CB -0.077 29.822 29.700 0.331 0.000 0.745 137 E HN 0.527 nan 8.360 nan 0.000 0.477 138 G N 0.810 109.610 108.800 -0.000 0.000 2.175 138 G HA2 -0.329 3.615 3.960 -0.027 0.000 0.244 138 G HA3 -0.329 3.615 3.960 -0.027 0.000 0.244 138 G C -0.045 174.923 174.900 0.114 0.000 0.982 138 G CA 0.020 45.148 45.100 0.046 0.000 0.641 138 G HN 0.390 nan 8.290 nan 0.000 0.527 139 F N 2.868 122.793 119.950 -0.042 0.000 2.541 139 F HA 0.526 5.035 4.527 -0.029 0.000 0.378 139 F C 0.860 176.550 175.800 -0.184 0.000 1.068 139 F CA -0.738 57.186 58.000 -0.127 0.000 1.199 139 F CB 0.281 39.147 39.000 -0.224 0.000 1.091 139 F HN 0.211 nan 8.300 nan 0.000 0.555 140 C N 7.905 126.691 119.300 -0.857 0.000 2.388 140 C HA 0.283 4.727 4.460 -0.027 0.000 0.362 140 C C 1.607 175.990 174.990 -1.011 0.000 1.266 140 C CA -0.848 57.666 59.018 -0.840 0.000 2.028 140 C CB 0.521 27.540 27.740 -1.202 0.000 2.440 140 C HN 0.918 nan 8.230 nan 0.000 0.547 141 L N 1.675 122.636 121.223 -0.438 0.000 2.599 141 L HA 0.124 4.448 4.340 -0.027 0.000 0.230 141 L C 0.303 177.146 176.870 -0.044 0.000 1.141 141 L CA 0.346 54.998 54.840 -0.313 0.000 0.877 141 L CB -0.338 41.672 42.059 -0.080 0.000 1.009 141 L HN 0.853 nan 8.230 nan 0.000 0.447 142 W N -0.801 120.350 121.300 -0.248 0.000 2.882 142 W HA 0.479 5.120 4.660 -0.030 0.000 0.345 142 W C -2.641 173.834 176.519 -0.073 0.000 1.125 142 W CA -2.319 54.971 57.345 -0.091 0.000 1.167 142 W CB 0.569 30.041 29.460 0.020 0.000 1.431 142 W HN -0.331 nan 8.180 nan 0.000 0.543 143 P HA 0.027 nan 4.420 nan 0.000 0.231 143 P C 0.035 177.161 177.300 -0.291 0.000 1.811 143 P CA 0.256 63.225 63.100 -0.219 0.000 1.051 143 P CB 0.549 32.228 31.700 -0.034 0.000 1.951 144 S N 2.174 117.455 115.700 -0.699 0.000 2.560 144 S HA 0.010 4.464 4.470 -0.027 0.000 0.284 144 S C 1.456 175.931 174.600 -0.207 0.000 1.327 144 S CA -0.333 57.620 58.200 -0.412 0.000 1.055 144 S CB 0.437 63.278 63.200 -0.597 0.000 0.868 144 S HN 0.427 nan 8.310 nan 0.000 0.506 145 K N 3.283 123.565 120.400 -0.196 0.000 2.459 145 K HA 0.001 4.304 4.320 -0.027 0.000 0.193 145 K C 0.188 176.508 176.600 -0.466 0.000 1.030 145 K CA 0.984 57.041 56.287 -0.382 0.000 1.026 145 K CB -0.139 32.071 32.500 -0.484 0.000 0.809 145 K HN 0.722 nan 8.250 nan 0.000 0.504 146 Y N 0.795 121.118 120.300 0.038 0.000 2.458 146 Y HA 0.214 4.748 4.550 -0.028 0.000 0.256 146 Y C 0.474 176.505 175.900 0.219 0.000 1.159 146 Y CA -0.145 58.040 58.100 0.141 0.000 1.261 146 Y CB 1.050 39.607 38.460 0.161 0.000 1.119 146 Y HN 0.056 nan 8.280 nan 0.000 0.524 147 T N -0.528 114.115 114.554 0.147 0.000 2.885 147 T HA 0.220 4.553 4.350 -0.027 0.000 0.322 147 T C 0.193 174.807 174.700 -0.144 0.000 1.387 147 T CA -0.824 61.303 62.100 0.046 0.000 1.041 147 T CB 1.240 70.222 68.868 0.190 0.000 1.287 147 T HN 0.246 nan 8.240 nan 0.000 0.491 148 K N 1.501 121.706 120.400 -0.324 0.000 2.459 148 K HA 0.079 4.382 4.320 -0.027 0.000 0.193 148 K C -0.417 175.998 176.600 -0.308 0.000 1.030 148 K CA 0.401 56.476 56.287 -0.353 0.000 1.026 148 K CB -0.097 32.157 32.500 -0.409 0.000 0.809 148 K HN 0.493 nan 8.250 nan 0.000 0.504 149 Y N 3.010 123.301 120.300 -0.014 0.000 2.736 149 Y HA 0.170 4.705 4.550 -0.025 0.000 0.339 149 Y C 0.326 176.175 175.900 -0.084 0.000 1.301 149 Y CA -0.437 57.685 58.100 0.037 0.000 1.676 149 Y CB -0.161 38.355 38.460 0.093 0.000 1.725 149 Y HN 0.141 nan 8.280 nan 0.000 0.466 150 T N -4.271 110.250 114.554 -0.055 0.000 2.865 150 T HA 0.366 4.700 4.350 -0.027 0.000 0.294 150 T C 0.963 175.505 174.700 -0.263 0.000 1.119 150 T CA -0.377 61.471 62.100 -0.419 0.000 1.007 150 T CB 0.982 69.580 68.868 -0.450 0.000 1.225 150 T HN 0.097 nan 8.240 nan 0.000 0.515 151 V N -0.306 119.317 119.914 -0.485 0.000 2.568 151 V HA 0.034 4.137 4.120 -0.027 0.000 0.253 151 V C 2.913 179.006 176.094 -0.002 0.000 1.072 151 V CA 1.907 64.104 62.300 -0.173 0.000 1.084 151 V CB -2.059 29.663 31.823 -0.168 0.000 0.676 151 V HN 1.065 nan 8.190 nan 0.000 0.469 152 A N 1.013 123.794 122.820 -0.066 0.000 2.024 152 A HA -0.138 4.165 4.320 -0.027 0.000 0.220 152 A C 1.685 179.273 177.584 0.006 0.000 1.164 152 A CA 1.919 53.941 52.037 -0.025 0.000 0.643 152 A CB -0.706 18.256 19.000 -0.062 0.000 0.806 152 A HN 0.645 nan 8.150 nan 0.000 0.451 153 N N 0.551 119.260 118.700 0.015 0.000 2.451 153 N HA 0.104 4.827 4.740 -0.027 0.000 0.264 153 N C -0.153 175.403 175.510 0.077 0.000 1.167 153 N CA 0.755 53.824 53.050 0.032 0.000 0.898 153 N CB 0.356 38.846 38.487 0.005 0.000 1.176 153 N HN 0.642 nan 8.380 nan 0.000 0.507 154 T N -4.078 110.547 114.554 0.119 0.000 2.930 154 T HA 0.453 4.786 4.350 -0.027 0.000 0.290 154 T C -2.052 172.746 174.700 0.162 0.000 1.052 154 T CA -1.858 60.343 62.100 0.168 0.000 1.017 154 T CB 2.520 71.581 68.868 0.322 0.000 1.137 154 T HN -0.319 nan 8.240 nan 0.000 0.511 155 P HA -0.103 nan 4.420 nan 0.000 0.216 155 P C 0.834 178.233 177.300 0.164 0.000 1.150 155 P CA 0.968 64.141 63.100 0.122 0.000 0.843 155 P CB -0.126 31.631 31.700 0.096 0.000 0.787 156 Y N 0.403 120.757 120.300 0.091 0.000 2.314 156 Y HA -0.135 4.400 4.550 -0.025 0.000 0.293 156 Y C 1.585 177.536 175.900 0.085 0.000 1.129 156 Y CA 1.464 59.608 58.100 0.073 0.000 1.201 156 Y CB -0.186 38.311 38.460 0.061 0.000 0.999 156 Y HN -0.165 nan 8.280 nan 0.000 0.541 157 K N -1.312 119.189 120.400 0.169 0.000 3.517 157 K HA -0.307 3.997 4.320 -0.027 0.000 0.320 157 K C 0.510 177.137 176.600 0.046 0.000 0.769 157 K CA 1.636 57.961 56.287 0.063 0.000 1.397 157 K CB -1.119 31.374 32.500 -0.010 0.000 1.376 157 K HN 0.202 nan 8.250 nan 0.000 0.456 158 R N 1.847 122.355 120.500 0.012 0.000 2.594 158 R HA 0.020 4.344 4.340 -0.027 0.000 0.272 158 R C 0.031 176.401 176.300 0.116 0.000 1.074 158 R CA -0.085 56.026 56.100 0.018 0.000 1.105 158 R CB 0.367 30.613 30.300 -0.090 0.000 1.008 158 R HN 0.077 nan 8.270 nan 0.000 0.472 159 D N 4.080 124.544 120.400 0.107 0.000 2.441 159 D HA -0.026 4.598 4.640 -0.027 0.000 0.243 159 D C 1.350 177.735 176.300 0.142 0.000 1.257 159 D CA -0.083 53.999 54.000 0.137 0.000 1.027 159 D CB 0.242 41.154 40.800 0.187 0.000 1.084 159 D HN 0.349 nan 8.370 nan 0.000 0.514 160 I N 2.917 123.548 120.570 0.101 0.000 2.118 160 I HA -0.286 3.868 4.170 -0.027 0.000 0.241 160 I C 2.211 178.378 176.117 0.083 0.000 1.070 160 I CA 0.736 62.054 61.300 0.031 0.000 1.327 160 I CB -0.919 37.055 38.000 -0.044 0.000 1.034 160 I HN 0.404 nan 8.210 nan 0.000 0.405 161 L N 1.432 122.681 121.223 0.044 0.000 2.012 161 L HA -0.112 4.211 4.340 -0.027 0.000 0.210 161 L C 2.465 179.277 176.870 -0.096 0.000 1.073 161 L CA 2.346 57.148 54.840 -0.063 0.000 0.748 161 L CB -1.243 40.657 42.059 -0.266 0.000 0.891 161 L HN 0.242 nan 8.230 nan 0.000 0.431 162 G N -1.486 107.302 108.800 -0.020 0.000 2.422 162 G HA2 -0.241 3.703 3.960 -0.027 0.000 0.218 162 G HA3 -0.241 3.703 3.960 -0.027 0.000 0.218 162 G C 1.448 176.452 174.900 0.173 0.000 1.146 162 G CA 0.782 45.981 45.100 0.166 0.000 0.769 162 G HN 0.537 nan 8.290 nan 0.000 0.547 163 E N -0.102 120.201 120.200 0.172 0.000 2.106 163 E HA -0.012 4.322 4.350 -0.027 0.000 0.192 163 E C 2.559 179.232 176.600 0.123 0.000 0.984 163 E CA 0.424 56.925 56.400 0.168 0.000 0.806 163 E CB -0.143 29.717 29.700 0.267 0.000 0.750 163 E HN 0.393 nan 8.360 nan 0.000 0.458 164 L N 0.440 121.764 121.223 0.169 0.000 2.056 164 L HA -0.156 4.168 4.340 -0.027 0.000 0.207 164 L C 2.470 179.473 176.870 0.222 0.000 1.078 164 L CA 0.596 55.524 54.840 0.147 0.000 0.749 164 L CB -0.338 41.929 42.059 0.346 0.000 0.901 164 L HN 0.044 nan 8.230 nan 0.000 0.433 165 V N 0.167 120.225 119.914 0.240 0.000 2.295 165 V HA -0.305 3.798 4.120 -0.027 0.000 0.246 165 V C 2.592 178.809 176.094 0.204 0.000 1.049 165 V CA 1.999 64.457 62.300 0.263 0.000 1.024 165 V CB -0.502 31.461 31.823 0.233 0.000 0.648 165 V HN 0.377 nan 8.190 nan 0.000 0.447 166 K N 1.159 121.651 120.400 0.153 0.000 2.032 166 K HA -0.128 4.176 4.320 -0.027 0.000 0.209 166 K C 2.043 178.680 176.600 0.062 0.000 1.048 166 K CA 2.036 58.387 56.287 0.107 0.000 0.927 166 K CB -0.864 31.691 32.500 0.092 0.000 0.712 166 K HN 0.383 nan 8.250 nan 0.000 0.441 167 A N -0.629 122.190 122.820 -0.002 0.000 1.898 167 A HA -0.101 4.203 4.320 -0.027 0.000 0.216 167 A C 2.107 179.652 177.584 -0.065 0.000 1.181 167 A CA 1.440 53.422 52.037 -0.093 0.000 0.620 167 A CB -0.878 17.986 19.000 -0.227 0.000 0.819 167 A HN 0.404 nan 8.150 nan 0.000 0.442 168 Y N 0.692 121.036 120.300 0.074 0.000 2.163 168 Y HA -0.162 4.371 4.550 -0.028 0.000 0.288 168 Y C 2.434 178.357 175.900 0.039 0.000 1.136 168 Y CA 1.484 59.620 58.100 0.061 0.000 1.147 168 Y CB -0.547 37.961 38.460 0.081 0.000 0.987 168 Y HN 0.296 nan 8.280 nan 0.000 0.509 169 N N 0.136 118.960 118.700 0.206 0.000 2.166 169 N HA -0.154 4.570 4.740 -0.027 0.000 0.186 169 N C 1.257 176.815 175.510 0.080 0.000 1.019 169 N CA 1.466 54.590 53.050 0.123 0.000 0.856 169 N CB -0.473 38.078 38.487 0.107 0.000 0.993 169 N HN 0.336 nan 8.380 nan 0.000 0.426 170 D N 0.870 121.309 120.400 0.066 0.000 2.218 170 D HA -0.094 4.530 4.640 -0.027 0.000 0.204 170 D C 1.148 177.466 176.300 0.030 0.000 0.976 170 D CA 0.771 54.792 54.000 0.037 0.000 0.853 170 D CB -0.026 40.785 40.800 0.019 0.000 0.939 170 D HN 0.293 nan 8.370 nan 0.000 0.481 171 E N -0.310 119.918 120.200 0.046 0.000 2.502 171 E HA 0.124 4.457 4.350 -0.027 0.000 0.194 171 E C 1.129 177.749 176.600 0.033 0.000 1.062 171 E CA 0.327 56.750 56.400 0.039 0.000 0.867 171 E CB 0.309 30.043 29.700 0.057 0.000 0.888 171 E HN 0.280 nan 8.360 nan 0.000 0.510 172 G N 1.832 110.655 108.800 0.038 0.000 2.160 172 G HA2 -0.277 3.667 3.960 -0.027 0.000 0.244 172 G HA3 -0.277 3.667 3.960 -0.027 0.000 0.244 172 G C 0.191 175.102 174.900 0.018 0.000 1.022 172 G CA 0.097 45.209 45.100 0.019 0.000 0.741 172 G HN 0.253 nan 8.290 nan 0.000 0.508 173 I N 0.866 121.468 120.570 0.054 0.000 2.354 173 I HA 0.288 4.442 4.170 -0.027 0.000 0.292 173 I C -0.273 175.862 176.117 0.030 0.000 0.989 173 I CA -0.996 60.326 61.300 0.037 0.000 1.188 173 I CB 1.222 39.268 38.000 0.078 0.000 1.342 173 I HN -0.078 nan 8.210 nan 0.000 0.457 174 D N 5.263 125.659 120.400 -0.007 0.000 2.372 174 D HA 0.249 4.873 4.640 -0.027 0.000 0.243 174 D C -0.375 175.896 176.300 -0.049 0.000 1.121 174 D CA 0.086 54.081 54.000 -0.007 0.000 0.898 174 D CB 1.814 42.606 40.800 -0.012 0.000 1.202 174 D HN 0.023 nan 8.370 nan 0.000 0.428 175 V N 2.531 122.447 119.914 0.002 0.000 2.495 175 V HA 0.276 4.380 4.120 -0.027 0.000 0.298 175 V C -0.196 175.923 176.094 0.041 0.000 1.031 175 V CA -0.637 61.651 62.300 -0.019 0.000 0.871 175 V CB 1.485 33.336 31.823 0.048 0.000 0.988 175 V HN 0.487 nan 8.190 nan 0.000 0.432 176 H N 4.002 122.996 119.070 -0.127 0.000 2.569 176 H HA 0.544 5.083 4.556 -0.028 0.000 0.357 176 H C -1.401 173.928 175.328 0.000 0.000 1.153 176 H CA -0.856 55.099 56.048 -0.155 0.000 1.193 176 H CB 2.128 31.893 29.762 0.004 0.000 1.602 176 H HN 0.424 nan 8.280 nan 0.000 0.523 177 F N 2.131 121.992 119.950 -0.150 0.000 2.388 177 F HA 0.100 4.610 4.527 -0.029 0.000 0.358 177 F C -0.008 175.828 175.800 0.061 0.000 1.122 177 F CA -1.268 56.635 58.000 -0.163 0.000 1.056 177 F CB 0.008 38.681 39.000 -0.544 0.000 1.155 177 F HN 0.467 nan 8.300 nan 0.000 0.461 178 Y N 4.651 125.148 120.300 0.329 0.000 2.425 178 Y HA 0.375 4.909 4.550 -0.028 0.000 0.331 178 Y C -1.342 174.748 175.900 0.316 0.000 1.157 178 Y CA -0.367 57.989 58.100 0.426 0.000 1.372 178 Y CB 0.586 39.343 38.460 0.495 0.000 1.253 178 Y HN 0.468 nan 8.280 nan 0.000 0.536 179 F N 5.843 125.620 119.950 -0.289 0.000 2.585 179 F HA 0.337 4.849 4.527 -0.025 0.000 0.319 179 F C -1.024 174.568 175.800 -0.347 0.000 1.165 179 F CA -0.667 57.212 58.000 -0.201 0.000 0.949 179 F CB 1.378 40.245 39.000 -0.222 0.000 1.218 179 F HN 0.439 nan 8.300 nan 0.000 0.453 180 S N 4.541 119.897 115.700 -0.573 0.000 2.465 180 S HA 0.366 4.819 4.470 -0.027 0.000 0.279 180 S C 0.689 175.091 174.600 -0.330 0.000 1.201 180 S CA -0.558 57.406 58.200 -0.393 0.000 1.053 180 S CB 1.154 64.176 63.200 -0.296 0.000 0.953 180 S HN 0.585 nan 8.310 nan 0.000 0.488 181 V N 6.268 126.174 119.914 -0.013 0.000 2.323 181 V HA -0.028 4.076 4.120 -0.027 0.000 0.244 181 V C 1.665 177.742 176.094 -0.027 0.000 1.041 181 V CA 1.238 63.643 62.300 0.175 0.000 1.025 181 V CB -0.528 31.425 31.823 0.217 0.000 0.656 181 V HN 0.913 nan 8.190 nan 0.000 0.451 182 M N 1.717 121.068 119.600 -0.414 0.000 2.260 182 M HA 0.015 4.478 4.480 -0.027 0.000 0.348 182 M C -0.541 175.251 176.300 -0.848 0.000 1.342 182 M CA 0.844 55.541 55.300 -1.005 0.000 1.040 182 M CB 0.073 32.051 32.600 -1.038 0.000 1.810 182 M HN 0.229 nan 8.290 nan 0.000 0.453 183 D N 5.368 125.202 120.400 -0.942 0.000 2.479 183 D HA 0.141 4.765 4.640 -0.027 0.000 0.246 183 D C -0.307 175.841 176.300 -0.254 0.000 1.336 183 D CA -0.322 53.450 54.000 -0.379 0.000 0.967 183 D CB 0.549 41.460 40.800 0.184 0.000 1.275 183 D HN 0.718 nan 8.370 nan 0.000 0.577 184 W N 2.217 123.381 121.300 -0.227 0.000 2.937 184 W HA -0.018 4.617 4.660 -0.041 0.000 0.245 184 W C 1.900 178.361 176.519 -0.096 0.000 1.306 184 W CA 0.454 57.700 57.345 -0.166 0.000 1.470 184 W CB -0.967 28.373 29.460 -0.200 0.000 1.132 184 W HN 0.470 nan 8.180 nan 0.000 0.675 185 S N -0.755 115.013 115.700 0.114 0.000 2.524 185 S HA 0.035 4.489 4.470 -0.027 0.000 0.216 185 S C 0.570 175.245 174.600 0.125 0.000 0.987 185 S CA -0.010 58.213 58.200 0.039 0.000 0.909 185 S CB -0.184 62.982 63.200 -0.056 0.000 0.781 185 S HN 0.035 nan 8.310 nan 0.000 0.521 186 N N 2.625 121.399 118.700 0.122 0.000 2.469 186 N HA 0.370 5.094 4.740 -0.027 0.000 0.253 186 N C -2.239 173.326 175.510 0.092 0.000 0.970 186 N CA -2.104 50.993 53.050 0.077 0.000 0.940 186 N CB 1.950 40.470 38.487 0.054 0.000 1.128 186 N HN 0.022 nan 8.380 nan 0.000 0.503 187 P HA -0.002 nan 4.420 nan 0.000 0.230 187 P C 0.139 177.474 177.300 0.058 0.000 1.158 187 P CA 0.745 63.886 63.100 0.069 0.000 0.769 187 P CB 0.557 32.292 31.700 0.058 0.000 0.807 188 D N -1.716 118.727 120.400 0.071 0.000 2.347 188 D HA -0.067 4.556 4.640 -0.027 0.000 0.215 188 D C 0.581 176.885 176.300 0.008 0.000 0.976 188 D CA 0.196 54.248 54.000 0.087 0.000 0.884 188 D CB -0.640 40.251 40.800 0.152 0.000 0.915 188 D HN 0.205 nan 8.370 nan 0.000 0.526 189 Y N 2.171 122.279 120.300 -0.321 0.000 2.597 189 Y HA 0.053 4.587 4.550 -0.026 0.000 0.336 189 Y C 0.357 176.088 175.900 -0.281 0.000 1.216 189 Y CA 0.215 57.911 58.100 -0.673 0.000 1.463 189 Y CB 0.374 38.341 38.460 -0.821 0.000 1.303 189 Y HN -0.292 nan 8.280 nan 0.000 0.576 190 R N 5.081 124.927 120.500 -1.090 0.000 2.686 190 R HA 0.142 4.466 4.340 -0.027 0.000 0.283 190 R C -0.386 175.134 176.300 -1.300 0.000 0.978 190 R CA -0.728 54.855 56.100 -0.862 0.000 0.897 190 R CB 1.008 30.971 30.300 -0.563 0.000 1.192 190 R HN 0.858 nan 8.270 nan 0.000 0.457 191 Y N -0.470 119.476 120.300 -0.590 0.000 2.420 191 Y HA 0.066 4.597 4.550 -0.031 0.000 0.292 191 Y C 0.685 176.388 175.900 -0.328 0.000 1.119 191 Y CA 0.766 58.663 58.100 -0.340 0.000 1.229 191 Y CB 0.563 38.973 38.460 -0.082 0.000 1.026 191 Y HN 0.432 nan 8.280 nan 0.000 0.554 192 D N -1.600 118.663 120.400 -0.228 0.000 2.599 192 D HA 0.284 4.907 4.640 -0.027 0.000 0.252 192 D C -1.652 174.482 176.300 -0.277 0.000 1.232 192 D CA -0.520 53.346 54.000 -0.224 0.000 0.819 192 D CB 1.774 42.519 40.800 -0.090 0.000 1.401 192 D HN -0.300 nan 8.370 nan 0.000 0.429 193 I N 2.907 123.335 120.570 -0.236 0.000 2.337 193 I HA 0.278 4.431 4.170 -0.027 0.000 0.285 193 I C 1.062 177.122 176.117 -0.096 0.000 1.041 193 I CA -0.241 60.952 61.300 -0.179 0.000 1.199 193 I CB 1.018 38.917 38.000 -0.167 0.000 1.370 193 I HN 0.330 nan 8.210 nan 0.000 0.470 194 K N 2.768 123.123 120.400 -0.076 0.000 2.402 194 K HA 0.173 4.477 4.320 -0.027 0.000 0.203 194 K C 0.491 177.071 176.600 -0.033 0.000 1.077 194 K CA 0.169 56.427 56.287 -0.048 0.000 1.051 194 K CB 1.048 33.521 32.500 -0.044 0.000 0.907 194 K HN 0.690 nan 8.250 nan 0.000 0.554 195 S N -0.770 114.910 115.700 -0.032 0.000 2.671 195 S HA 0.307 4.760 4.470 -0.027 0.000 0.277 195 S C 0.407 175.001 174.600 -0.011 0.000 1.165 195 S CA -0.761 57.428 58.200 -0.019 0.000 0.822 195 S CB 2.216 65.406 63.200 -0.016 0.000 1.150 195 S HN -0.089 nan 8.310 nan 0.000 0.479 196 K N 0.910 121.308 120.400 -0.004 0.000 2.057 196 K HA -0.002 4.302 4.320 -0.027 0.000 0.207 196 K C 1.893 178.498 176.600 0.009 0.000 1.049 196 K CA 2.146 58.434 56.287 0.003 0.000 0.931 196 K CB -0.563 31.938 32.500 0.003 0.000 0.714 196 K HN 0.746 nan 8.250 nan 0.000 0.440 197 E N -0.058 120.145 120.200 0.006 0.000 2.110 197 E HA -0.208 4.125 4.350 -0.027 0.000 0.193 197 E C 1.150 177.760 176.600 0.015 0.000 0.988 197 E CA 1.458 57.865 56.400 0.011 0.000 0.804 197 E CB -0.050 29.654 29.700 0.008 0.000 0.745 197 E HN 0.340 nan 8.360 nan 0.000 0.458 198 D N -0.185 120.214 120.400 -0.001 0.000 2.104 198 D HA -0.168 4.455 4.640 -0.027 0.000 0.194 198 D C 1.968 178.284 176.300 0.028 0.000 0.994 198 D CA 1.342 55.333 54.000 -0.016 0.000 0.830 198 D CB -0.506 40.256 40.800 -0.063 0.000 0.959 198 D HN 0.081 nan 8.370 nan 0.000 0.452 199 S N -0.310 115.410 115.700 0.033 0.000 2.368 199 S HA -0.103 4.350 4.470 -0.027 0.000 0.225 199 S C 2.029 176.693 174.600 0.108 0.000 1.030 199 S CA 0.510 58.758 58.200 0.081 0.000 0.999 199 S CB -0.137 63.094 63.200 0.053 0.000 0.844 199 S HN 0.083 nan 8.310 nan 0.000 0.459 200 I N 2.142 122.754 120.570 0.069 0.000 2.127 200 I HA -0.146 4.008 4.170 -0.027 0.000 0.241 200 I C 2.937 179.102 176.117 0.080 0.000 1.075 200 I CA 1.575 62.912 61.300 0.062 0.000 1.334 200 I CB -1.895 36.129 38.000 0.039 0.000 1.040 200 I HN 0.417 nan 8.210 nan 0.000 0.405 201 A N 0.303 123.173 122.820 0.084 0.000 1.902 201 A HA -0.260 4.044 4.320 -0.027 0.000 0.217 201 A C 2.268 179.945 177.584 0.155 0.000 1.181 201 A CA 1.469 53.563 52.037 0.095 0.000 0.623 201 A CB -1.071 17.971 19.000 0.071 0.000 0.818 201 A HN 0.365 nan 8.150 nan 0.000 0.443 202 F N 0.486 120.430 119.950 -0.009 0.000 2.234 202 F HA -0.062 4.447 4.527 -0.029 0.000 0.299 202 F C 2.732 178.571 175.800 0.065 0.000 1.087 202 F CA 1.255 59.253 58.000 -0.003 0.000 1.340 202 F CB -0.303 38.635 39.000 -0.102 0.000 1.031 202 F HN 0.241 nan 8.300 nan 0.000 0.500 203 S N -0.108 115.660 115.700 0.113 0.000 2.368 203 S HA -0.223 4.231 4.470 -0.027 0.000 0.225 203 S C 2.380 176.979 174.600 -0.002 0.000 1.030 203 S CA 1.380 59.612 58.200 0.053 0.000 0.999 203 S CB -0.344 62.912 63.200 0.093 0.000 0.844 203 S HN 0.451 nan 8.310 nan 0.000 0.459 204 R N -0.855 119.665 120.500 0.033 0.000 2.081 204 R HA -0.078 4.246 4.340 -0.027 0.000 0.235 204 R C 2.107 178.422 176.300 0.024 0.000 1.131 204 R CA 1.661 57.782 56.100 0.036 0.000 0.960 204 R CB -0.510 29.824 30.300 0.056 0.000 0.856 204 R HN 0.536 nan 8.270 nan 0.000 0.436 205 F N 1.166 121.031 119.950 -0.142 0.000 2.126 205 F HA -0.169 4.341 4.527 -0.028 0.000 0.299 205 F C 1.718 177.376 175.800 -0.237 0.000 1.096 205 F CA 1.442 59.344 58.000 -0.163 0.000 1.255 205 F CB -0.137 38.694 39.000 -0.280 0.000 0.997 205 F HN -0.015 nan 8.300 nan 0.000 0.479 206 L N -0.161 120.759 121.223 -0.505 0.000 2.141 206 L HA -0.174 4.150 4.340 -0.027 0.000 0.209 206 L C 2.459 179.148 176.870 -0.302 0.000 1.094 206 L CA 1.623 56.042 54.840 -0.701 0.000 0.763 206 L CB -0.754 40.763 42.059 -0.904 0.000 0.908 206 L HN 0.236 nan 8.230 nan 0.000 0.437 207 E N 0.304 120.421 120.200 -0.137 0.000 2.072 207 E HA -0.264 4.070 4.350 -0.027 0.000 0.191 207 E C 2.139 178.681 176.600 -0.098 0.000 0.985 207 E CA 1.120 57.494 56.400 -0.042 0.000 0.801 207 E CB -0.083 29.619 29.700 0.003 0.000 0.750 207 E HN 0.378 nan 8.360 nan 0.000 0.452 208 F N 1.405 121.193 119.950 -0.270 0.000 2.126 208 F HA -0.213 4.296 4.527 -0.029 0.000 0.299 208 F C 2.172 177.770 175.800 -0.336 0.000 1.096 208 F CA 2.050 59.870 58.000 -0.300 0.000 1.255 208 F CB -0.698 38.134 39.000 -0.280 0.000 0.997 208 F HN -0.059 nan 8.300 nan 0.000 0.479 209 T N 0.282 114.497 114.554 -0.564 0.000 2.708 209 T HA -0.177 4.157 4.350 -0.027 0.000 0.266 209 T C 1.443 175.968 174.700 -0.292 0.000 1.037 209 T CA 1.600 63.407 62.100 -0.490 0.000 1.146 209 T CB -0.457 68.161 68.868 -0.416 0.000 0.865 209 T HN 0.267 nan 8.240 nan 0.000 0.435 210 D N 1.231 121.547 120.400 -0.140 0.000 2.123 210 D HA -0.086 4.538 4.640 -0.027 0.000 0.196 210 D C 2.188 178.331 176.300 -0.261 0.000 0.992 210 D CA 0.832 54.765 54.000 -0.111 0.000 0.833 210 D CB -0.482 40.350 40.800 0.053 0.000 0.954 210 D HN 0.216 nan 8.370 nan 0.000 0.455 211 N N 0.757 119.217 118.700 -0.401 0.000 2.069 211 N HA -0.144 4.580 4.740 -0.027 0.000 0.191 211 N C 1.835 177.028 175.510 -0.528 0.000 1.031 211 N CA 0.861 53.513 53.050 -0.663 0.000 0.852 211 N CB -0.321 37.366 38.487 -1.332 0.000 1.018 211 N HN 0.412 nan 8.380 nan 0.000 0.423 212 Q N 0.296 119.827 119.800 -0.449 0.000 2.084 212 Q HA -0.043 4.281 4.340 -0.027 0.000 0.202 212 Q C 2.269 178.224 176.000 -0.075 0.000 0.978 212 Q CA 0.898 56.688 55.803 -0.021 0.000 0.844 212 Q CB -0.140 28.648 28.738 0.083 0.000 0.898 212 Q HN 0.374 nan 8.270 nan 0.000 0.426 213 L N 0.513 121.546 121.223 -0.316 0.000 2.017 213 L HA -0.210 4.113 4.340 -0.027 0.000 0.208 213 L C 2.329 179.051 176.870 -0.245 0.000 1.073 213 L CA 1.292 55.889 54.840 -0.404 0.000 0.745 213 L CB -0.375 41.358 42.059 -0.544 0.000 0.894 213 L HN 0.136 nan 8.230 nan 0.000 0.432 214 K N -0.092 120.187 120.400 -0.201 0.000 2.057 214 K HA -0.244 4.060 4.320 -0.027 0.000 0.207 214 K C 2.053 178.640 176.600 -0.022 0.000 1.049 214 K CA 1.548 57.765 56.287 -0.117 0.000 0.931 214 K CB -0.139 32.303 32.500 -0.097 0.000 0.714 214 K HN 0.305 nan 8.250 nan 0.000 0.440 215 E N 1.170 121.393 120.200 0.038 0.000 2.051 215 E HA -0.195 4.139 4.350 -0.027 0.000 0.192 215 E C 2.027 178.648 176.600 0.035 0.000 0.991 215 E CA 0.959 57.438 56.400 0.131 0.000 0.799 215 E CB -0.001 29.921 29.700 0.369 0.000 0.748 215 E HN 0.203 nan 8.360 nan 0.000 0.449 216 L N 0.365 121.568 121.223 -0.035 0.000 2.012 216 L HA -0.208 4.116 4.340 -0.027 0.000 0.210 216 L C 2.676 179.734 176.870 0.315 0.000 1.073 216 L CA 1.295 56.157 54.840 0.038 0.000 0.748 216 L CB -0.481 41.562 42.059 -0.027 0.000 0.891 216 L HN 0.224 nan 8.230 nan 0.000 0.431 217 A N -0.324 122.651 122.820 0.257 0.000 1.969 217 A HA -0.192 4.112 4.320 -0.027 0.000 0.218 217 A C 2.398 180.046 177.584 0.107 0.000 1.169 217 A CA 2.182 54.361 52.037 0.237 0.000 0.635 217 A CB -0.752 18.291 19.000 0.070 0.000 0.810 217 A HN 0.552 nan 8.150 nan 0.000 0.445 218 T N -3.656 110.921 114.554 0.038 0.000 3.010 218 T HA 0.066 4.400 4.350 -0.027 0.000 0.252 218 T C 1.981 176.638 174.700 -0.072 0.000 1.047 218 T CA 0.707 62.802 62.100 -0.009 0.000 1.140 218 T CB -0.230 68.632 68.868 -0.010 0.000 0.885 218 T HN 0.390 nan 8.240 nan 0.000 0.464 219 R N -0.021 120.374 120.500 -0.176 0.000 2.115 219 R HA 0.044 4.368 4.340 -0.027 0.000 0.230 219 R C -0.063 175.849 176.300 -0.647 0.000 1.111 219 R CA 1.000 56.808 56.100 -0.486 0.000 0.976 219 R CB -0.054 29.779 30.300 -0.778 0.000 0.870 219 R HN 0.501 nan 8.270 nan 0.000 0.445 220 Y N -0.506 119.864 120.300 0.118 0.000 2.511 220 Y HA 0.274 4.809 4.550 -0.026 0.000 0.356 220 Y C -1.863 174.082 175.900 0.076 0.000 1.002 220 Y CA -2.547 55.641 58.100 0.147 0.000 1.127 220 Y CB 1.148 39.801 38.460 0.322 0.000 1.137 220 Y HN 0.006 nan 8.280 nan 0.000 0.652 221 P HA -0.102 nan 4.420 nan 0.000 0.234 221 P C 1.319 178.641 177.300 0.037 0.000 1.167 221 P CA 1.212 64.349 63.100 0.063 0.000 0.763 221 P CB 0.063 31.784 31.700 0.036 0.000 0.835 222 T N -3.488 111.096 114.554 0.049 0.000 3.118 222 T HA 0.033 4.367 4.350 -0.027 0.000 0.260 222 T C 0.877 175.535 174.700 -0.069 0.000 1.139 222 T CA -0.259 61.849 62.100 0.013 0.000 1.085 222 T CB -1.063 67.833 68.868 0.048 0.000 0.934 222 T HN -0.083 nan 8.240 nan 0.000 0.518 223 V N 2.311 122.116 119.914 -0.181 0.000 2.644 223 V HA 0.097 4.201 4.120 -0.027 0.000 0.305 223 V C 0.814 176.749 176.094 -0.266 0.000 1.053 223 V CA 0.376 62.392 62.300 -0.472 0.000 1.186 223 V CB 0.453 31.703 31.823 -0.955 0.000 0.895 223 V HN 0.342 nan 8.190 nan 0.000 0.490 224 K N 3.864 124.119 120.400 -0.242 0.000 2.360 224 K HA 0.305 4.609 4.320 -0.027 0.000 0.196 224 K C -0.057 176.404 176.600 -0.231 0.000 1.049 224 K CA 0.439 56.645 56.287 -0.134 0.000 1.049 224 K CB 0.255 32.756 32.500 0.002 0.000 0.881 224 K HN 0.923 nan 8.250 nan 0.000 0.542 225 D N -1.019 119.157 120.400 -0.374 0.000 2.769 225 D HA 0.277 4.900 4.640 -0.027 0.000 0.219 225 D C -1.653 174.505 176.300 -0.238 0.000 1.245 225 D CA -0.516 53.315 54.000 -0.283 0.000 0.801 225 D CB 0.931 41.303 40.800 -0.714 0.000 1.598 225 D HN -0.249 nan 8.370 nan 0.000 0.485 226 F N 2.744 122.690 119.950 -0.007 0.000 2.402 226 F HA 0.434 4.944 4.527 -0.028 0.000 0.355 226 F C -0.726 175.121 175.800 0.078 0.000 1.123 226 F CA -0.681 57.295 58.000 -0.039 0.000 1.021 226 F CB 1.355 40.235 39.000 -0.201 0.000 1.160 226 F HN 0.353 nan 8.300 nan 0.000 0.451 227 W N 6.559 127.890 121.300 0.051 0.000 2.282 227 W HA 0.541 5.181 4.660 -0.034 0.000 0.322 227 W C -1.322 175.163 176.519 -0.057 0.000 1.011 227 W CA -0.944 56.493 57.345 0.153 0.000 1.392 227 W CB 0.424 30.070 29.460 0.310 0.000 1.215 227 W HN 0.291 nan 8.180 nan 0.000 0.394 228 F N 4.535 124.392 119.950 -0.155 0.000 2.389 228 F HA 0.243 4.752 4.527 -0.029 0.000 0.337 228 F C 0.759 176.259 175.800 -0.500 0.000 1.112 228 F CA 0.357 58.223 58.000 -0.224 0.000 1.192 228 F CB 0.790 39.684 39.000 -0.177 0.000 1.185 228 F HN 0.189 nan 8.300 nan 0.000 0.552 229 D N -0.425 119.834 120.400 -0.236 0.000 2.592 229 D HA 0.463 5.087 4.640 -0.027 0.000 0.263 229 D C 0.072 176.175 176.300 -0.329 0.000 1.132 229 D CA 0.012 53.876 54.000 -0.228 0.000 0.996 229 D CB 1.845 42.587 40.800 -0.096 0.000 1.442 229 D HN 0.693 nan 8.370 nan 0.000 0.486 230 G N 0.402 108.765 108.800 -0.729 0.000 2.323 230 G HA2 -0.213 3.731 3.960 -0.027 0.000 0.292 230 G HA3 -0.213 3.731 3.960 -0.027 0.000 0.292 230 G C 0.512 174.783 174.900 -1.049 0.000 1.040 230 G CA 1.036 45.283 45.100 -1.421 0.000 0.942 230 G HN 0.721 nan 8.290 nan 0.000 0.506 231 T N -3.961 110.080 114.554 -0.855 0.000 3.132 231 T HA 0.291 4.624 4.350 -0.027 0.000 0.274 231 T C 1.457 176.022 174.700 -0.224 0.000 1.011 231 T CA 0.647 62.520 62.100 -0.378 0.000 0.899 231 T CB -0.344 68.408 68.868 -0.194 0.000 1.089 231 T HN 0.876 nan 8.240 nan 0.000 0.543 232 W N 0.784 122.117 121.300 0.055 0.000 2.905 232 W HA 0.436 5.085 4.660 -0.018 0.000 0.251 232 W C -0.383 176.175 176.519 0.067 0.000 1.305 232 W CA -0.877 56.507 57.345 0.063 0.000 1.465 232 W CB -0.509 29.010 29.460 0.099 0.000 1.122 232 W HN -0.055 nan 8.180 nan 0.000 0.659 233 D N 0.966 121.437 120.400 0.118 0.000 2.382 233 D HA 0.134 4.758 4.640 -0.027 0.000 0.240 233 D C 1.577 177.900 176.300 0.038 0.000 1.146 233 D CA 0.817 54.917 54.000 0.167 0.000 0.897 233 D CB 1.527 42.385 40.800 0.095 0.000 1.197 233 D HN 0.078 nan 8.370 nan 0.000 0.432 234 A N 1.809 124.644 122.820 0.026 0.000 1.986 234 A HA -0.222 4.082 4.320 -0.027 0.000 0.220 234 A C 2.124 179.619 177.584 -0.148 0.000 1.171 234 A CA 2.259 54.275 52.037 -0.035 0.000 0.640 234 A CB -0.565 18.419 19.000 -0.027 0.000 0.811 234 A HN 0.597 nan 8.150 nan 0.000 0.451 235 S N -0.368 115.142 115.700 -0.317 0.000 2.368 235 S HA -0.133 4.321 4.470 -0.027 0.000 0.225 235 S C 1.712 176.061 174.600 -0.417 0.000 1.030 235 S CA 1.515 59.328 58.200 -0.644 0.000 0.999 235 S CB -0.954 61.443 63.200 -1.338 0.000 0.844 235 S HN 0.293 nan 8.310 nan 0.000 0.459 236 V N 2.221 122.023 119.914 -0.186 0.000 2.453 236 V HA -0.069 4.034 4.120 -0.027 0.000 0.247 236 V C 2.601 178.685 176.094 -0.016 0.000 1.048 236 V CA 1.781 64.078 62.300 -0.005 0.000 1.049 236 V CB -0.731 31.101 31.823 0.015 0.000 0.672 236 V HN 0.455 nan 8.190 nan 0.000 0.457 237 K N 0.264 120.650 120.400 -0.023 0.000 2.097 237 K HA -0.162 4.142 4.320 -0.027 0.000 0.206 237 K C 2.088 178.697 176.600 0.015 0.000 1.049 237 K CA 1.295 57.584 56.287 0.004 0.000 0.933 237 K CB -0.178 32.335 32.500 0.022 0.000 0.717 237 K HN 0.376 nan 8.250 nan 0.000 0.442 238 K N 0.395 120.793 120.400 -0.003 0.000 2.432 238 K HA -0.021 4.283 4.320 -0.027 0.000 0.196 238 K C 0.106 176.775 176.600 0.114 0.000 1.038 238 K CA 0.633 56.942 56.287 0.037 0.000 0.986 238 K CB 0.102 32.595 32.500 -0.011 0.000 0.782 238 K HN 0.121 nan 8.250 nan 0.000 0.485 239 N N -0.354 118.392 118.700 0.077 0.000 2.598 239 N HA 0.077 4.801 4.740 -0.027 0.000 0.309 239 N C 0.719 176.101 175.510 -0.213 0.000 1.645 239 N CA -0.245 52.827 53.050 0.037 0.000 0.936 239 N CB 1.314 39.840 38.487 0.065 0.000 1.323 239 N HN 0.079 nan 8.380 nan 0.000 0.497 240 G N 0.895 109.656 108.800 -0.064 0.000 2.469 240 G HA2 -0.275 3.669 3.960 -0.027 0.000 0.220 240 G HA3 -0.275 3.669 3.960 -0.027 0.000 0.220 240 G C 1.331 176.018 174.900 -0.356 0.000 1.136 240 G CA 0.803 45.831 45.100 -0.119 0.000 0.759 240 G HN 0.661 nan 8.290 nan 0.000 0.562 241 W N 0.011 120.975 121.300 -0.560 0.000 2.305 241 W HA -0.182 4.464 4.660 -0.025 0.000 0.308 241 W C 2.043 178.294 176.519 -0.446 0.000 1.226 241 W CA 0.955 57.621 57.345 -1.132 0.000 1.253 241 W CB -1.264 27.595 29.460 -1.002 0.000 1.146 241 W HN 0.323 nan 8.180 nan 0.000 0.507 242 W N 3.794 124.060 121.300 -1.724 0.000 2.388 242 W HA -0.178 4.464 4.660 -0.029 0.000 0.294 242 W C 3.020 179.131 176.519 -0.680 0.000 1.212 242 W CA 3.672 60.137 57.345 -1.467 0.000 1.271 242 W CB -0.553 27.907 29.460 -1.668 0.000 1.126 242 W HN -0.009 nan 8.180 nan 0.000 0.535 243 T N -1.207 112.995 114.554 -0.587 0.000 2.746 243 T HA -0.173 4.161 4.350 -0.027 0.000 0.267 243 T C 1.903 176.196 174.700 -0.678 0.000 1.039 243 T CA 1.889 63.580 62.100 -0.681 0.000 1.142 243 T CB -0.998 67.652 68.868 -0.364 0.000 0.866 243 T HN 0.154 nan 8.240 nan 0.000 0.444 244 A N 1.607 124.152 122.820 -0.458 0.000 1.898 244 A HA -0.055 4.249 4.320 -0.027 0.000 0.216 244 A C 2.213 179.601 177.584 -0.325 0.000 1.181 244 A CA 2.015 53.876 52.037 -0.293 0.000 0.620 244 A CB -1.301 17.668 19.000 -0.051 0.000 0.819 244 A HN 0.848 nan 8.150 nan 0.000 0.442 245 H N 0.274 119.073 119.070 -0.452 0.000 2.319 245 H HA -0.009 4.530 4.556 -0.027 0.000 0.299 245 H C 2.009 176.981 175.328 -0.593 0.000 1.092 245 H CA 2.204 58.000 56.048 -0.419 0.000 1.302 245 H CB -0.388 29.172 29.762 -0.338 0.000 1.373 245 H HN 0.347 nan 8.280 nan 0.000 0.497 246 A N 0.683 122.707 122.820 -1.327 0.000 1.902 246 A HA -0.205 4.098 4.320 -0.027 0.000 0.217 246 A C 2.430 179.496 177.584 -0.863 0.000 1.181 246 A CA 1.701 52.930 52.037 -1.347 0.000 0.623 246 A CB -0.822 17.120 19.000 -1.763 0.000 0.818 246 A HN 0.732 nan 8.150 nan 0.000 0.443 247 E N -0.806 118.972 120.200 -0.703 0.000 2.058 247 E HA -0.325 4.009 4.350 -0.027 0.000 0.194 247 E C 2.190 178.577 176.600 -0.356 0.000 0.997 247 E CA 1.724 57.851 56.400 -0.456 0.000 0.801 247 E CB -0.151 29.327 29.700 -0.370 0.000 0.746 247 E HN 0.594 nan 8.360 nan 0.000 0.450 248 Q N 0.568 120.167 119.800 -0.335 0.000 2.079 248 Q HA -0.152 4.171 4.340 -0.027 0.000 0.200 248 Q C 2.157 178.009 176.000 -0.248 0.000 0.974 248 Q CA 1.955 57.620 55.803 -0.230 0.000 0.840 248 Q CB -0.338 28.309 28.738 -0.152 0.000 0.898 248 Q HN 0.428 nan 8.270 nan 0.000 0.430 249 M N -0.738 118.643 119.600 -0.364 0.000 2.082 249 M HA -0.208 4.256 4.480 -0.027 0.000 0.258 249 M C 1.609 177.725 176.300 -0.305 0.000 1.069 249 M CA 1.662 56.755 55.300 -0.345 0.000 1.102 249 M CB -0.106 32.167 32.600 -0.546 0.000 1.336 249 M HN 0.363 nan 8.290 nan 0.000 0.404 250 L N -0.126 120.869 121.223 -0.380 0.000 2.093 250 L HA -0.186 4.138 4.340 -0.027 0.000 0.208 250 L C 2.380 179.127 176.870 -0.205 0.000 1.085 250 L CA 1.253 55.883 54.840 -0.351 0.000 0.755 250 L CB -0.545 41.203 42.059 -0.518 0.000 0.904 250 L HN 0.291 nan 8.230 nan 0.000 0.435 251 K N 0.035 120.327 120.400 -0.181 0.000 2.211 251 K HA -0.164 4.140 4.320 -0.027 0.000 0.203 251 K C 1.872 178.419 176.600 -0.089 0.000 1.050 251 K CA 1.149 57.368 56.287 -0.113 0.000 0.945 251 K CB -0.009 32.426 32.500 -0.108 0.000 0.732 251 K HN 0.374 nan 8.250 nan 0.000 0.451 252 E N 0.458 120.596 120.200 -0.104 0.000 2.216 252 E HA -0.068 4.266 4.350 -0.027 0.000 0.192 252 E C 1.722 178.283 176.600 -0.064 0.000 0.988 252 E CA 0.578 56.933 56.400 -0.075 0.000 0.834 252 E CB 0.168 29.824 29.700 -0.074 0.000 0.772 252 E HN 0.219 nan 8.360 nan 0.000 0.479 253 L N 0.144 121.319 121.223 -0.080 0.000 2.354 253 L HA 0.070 4.393 4.340 -0.027 0.000 0.212 253 L C 0.155 177.008 176.870 -0.029 0.000 1.091 253 L CA 0.224 55.029 54.840 -0.058 0.000 0.828 253 L CB 0.849 42.860 42.059 -0.080 0.000 0.973 253 L HN -0.107 nan 8.230 nan 0.000 0.461 254 V N 0.621 120.519 119.914 -0.027 0.000 2.385 254 V HA 0.287 4.391 4.120 -0.027 0.000 0.277 254 V C -2.394 173.695 176.094 -0.008 0.000 1.012 254 V CA -1.586 60.716 62.300 0.003 0.000 0.832 254 V CB 1.099 32.953 31.823 0.052 0.000 1.028 254 V HN -0.059 nan 8.190 nan 0.000 0.436 255 P HA 0.178 nan 4.420 nan 0.000 0.260 255 P C 1.125 178.419 177.300 -0.009 0.000 1.185 255 P CA 1.521 64.614 63.100 -0.012 0.000 0.763 255 P CB 0.550 32.246 31.700 -0.007 0.000 0.776 256 G N 1.844 110.635 108.800 -0.015 0.000 2.184 256 G HA2 -0.262 3.682 3.960 -0.027 0.000 0.264 256 G HA3 -0.262 3.682 3.960 -0.027 0.000 0.264 256 G C 0.340 175.229 174.900 -0.018 0.000 0.975 256 G CA -0.025 45.067 45.100 -0.014 0.000 0.642 256 G HN 0.652 nan 8.290 nan 0.000 0.536 257 V N 0.969 120.876 119.914 -0.011 0.000 2.901 257 V HA 0.483 4.587 4.120 -0.027 0.000 0.307 257 V C 0.990 177.075 176.094 -0.015 0.000 1.084 257 V CA 0.772 63.074 62.300 0.004 0.000 1.184 257 V CB 1.077 32.938 31.823 0.064 0.000 0.941 257 V HN 1.530 nan 8.190 nan 0.000 0.493 258 A N 7.600 130.406 122.820 -0.023 0.000 2.303 258 A HA 0.800 5.104 4.320 -0.027 0.000 0.317 258 A C -0.712 176.935 177.584 0.104 0.000 1.149 258 A CA -0.648 51.367 52.037 -0.037 0.000 0.822 258 A CB 0.774 19.618 19.000 -0.260 0.000 1.131 258 A HN 0.663 nan 8.150 nan 0.000 0.493 259 I N 2.645 123.255 120.570 0.068 0.000 2.533 259 I HA 0.231 4.385 4.170 -0.027 0.000 0.290 259 I C -0.634 175.340 176.117 -0.239 0.000 1.056 259 I CA -0.745 60.578 61.300 0.039 0.000 1.057 259 I CB 1.743 39.715 38.000 -0.046 0.000 1.240 259 I HN 0.900 nan 8.210 nan 0.000 0.423 260 N N 3.504 122.020 118.700 -0.306 0.000 2.467 260 N HA 0.054 4.778 4.740 -0.027 0.000 0.262 260 N C 0.867 176.054 175.510 -0.538 0.000 1.234 260 N CA -0.217 52.344 53.050 -0.815 0.000 0.952 260 N CB 0.844 38.934 38.487 -0.661 0.000 1.158 260 N HN 0.581 nan 8.380 nan 0.000 0.463 261 S N 0.379 115.771 115.700 -0.513 0.000 2.419 261 S HA -0.175 4.279 4.470 -0.027 0.000 0.233 261 S C 1.681 175.974 174.600 -0.513 0.000 1.016 261 S CA 0.597 58.566 58.200 -0.384 0.000 0.974 261 S CB -0.355 62.706 63.200 -0.232 0.000 0.786 261 S HN 0.696 nan 8.310 nan 0.000 0.492 262 R N 0.374 120.580 120.500 -0.489 0.000 2.152 262 R HA -0.022 4.302 4.340 -0.027 0.000 0.232 262 R C 2.237 178.259 176.300 -0.464 0.000 1.117 262 R CA 1.191 56.934 56.100 -0.596 0.000 0.981 262 R CB -0.480 29.587 30.300 -0.388 0.000 0.870 262 R HN 0.501 nan 8.270 nan 0.000 0.451 263 L N 0.806 121.792 121.223 -0.395 0.000 2.083 263 L HA -0.092 4.231 4.340 -0.027 0.000 0.209 263 L C 0.272 176.900 176.870 -0.404 0.000 1.083 263 L CA 1.663 56.239 54.840 -0.439 0.000 0.752 263 L CB -0.146 41.511 42.059 -0.669 0.000 0.899 263 L HN -0.020 nan 8.230 nan 0.000 0.433 264 R N 0.616 120.875 120.500 -0.400 0.000 2.349 264 R HA 0.656 4.980 4.340 -0.027 0.000 0.299 264 R C -0.572 175.591 176.300 -0.229 0.000 1.027 264 R CA 0.280 56.188 56.100 -0.320 0.000 0.958 264 R CB 1.042 31.157 30.300 -0.308 0.000 1.047 264 R HN 0.294 nan 8.270 nan 0.000 0.468 265 A N 2.338 125.064 122.820 -0.157 0.000 2.435 265 A HA 0.448 4.752 4.320 -0.027 0.000 0.304 265 A C -0.569 176.999 177.584 -0.026 0.000 1.064 265 A CA -0.855 51.138 52.037 -0.074 0.000 0.727 265 A CB 1.324 20.297 19.000 -0.045 0.000 1.284 265 A HN 0.723 nan 8.150 nan 0.000 0.415 266 D N 0.334 120.750 120.400 0.026 0.000 2.511 266 D HA 0.220 4.843 4.640 -0.027 0.000 0.276 266 D C -0.024 176.369 176.300 0.154 0.000 1.220 266 D CA -0.191 53.866 54.000 0.094 0.000 1.077 266 D CB 0.044 40.886 40.800 0.070 0.000 1.126 266 D HN 0.327 nan 8.370 nan 0.000 0.583 267 D N -1.045 119.487 120.400 0.218 0.000 2.221 267 D HA -0.123 4.501 4.640 -0.027 0.000 0.204 267 D C 1.085 177.475 176.300 0.149 0.000 0.982 267 D CA 1.185 55.335 54.000 0.250 0.000 0.857 267 D CB 0.016 40.919 40.800 0.171 0.000 0.934 267 D HN 0.265 nan 8.370 nan 0.000 0.475 268 K N -0.884 119.577 120.400 0.101 0.000 2.358 268 K HA 0.322 4.626 4.320 -0.027 0.000 0.197 268 K C 1.296 177.933 176.600 0.062 0.000 1.025 268 K CA 0.483 56.813 56.287 0.072 0.000 1.104 268 K CB 0.997 33.529 32.500 0.054 0.000 0.855 268 K HN 0.177 nan 8.250 nan 0.000 0.531 269 G N 1.781 110.621 108.800 0.066 0.000 2.157 269 G HA2 -0.262 3.682 3.960 -0.027 0.000 0.239 269 G HA3 -0.262 3.682 3.960 -0.027 0.000 0.239 269 G C -0.250 174.678 174.900 0.048 0.000 0.982 269 G CA -0.069 45.062 45.100 0.051 0.000 0.650 269 G HN 0.198 nan 8.290 nan 0.000 0.527 270 K N 0.886 121.316 120.400 0.050 0.000 2.276 270 K HA 0.654 4.958 4.320 -0.027 0.000 0.283 270 K C 0.862 177.492 176.600 0.050 0.000 1.044 270 K CA -0.028 56.294 56.287 0.057 0.000 0.944 270 K CB 0.626 33.161 32.500 0.060 0.000 1.012 270 K HN 0.410 nan 8.250 nan 0.000 0.472 271 R N 1.680 122.224 120.500 0.074 0.000 2.668 271 R HA 0.383 4.707 4.340 -0.027 0.000 0.279 271 R C 0.246 176.623 176.300 0.128 0.000 0.976 271 R CA -0.724 55.397 56.100 0.035 0.000 0.978 271 R CB 1.175 31.496 30.300 0.036 0.000 1.133 271 R HN 0.782 nan 8.270 nan 0.000 0.484 272 H N -0.112 118.919 119.070 -0.066 0.000 4.884 272 H HA -0.244 4.295 4.556 -0.029 0.000 0.061 272 H C -0.424 174.691 175.328 -0.355 0.000 0.590 272 H CA 2.094 58.034 56.048 -0.179 0.000 0.961 272 H CB -0.971 28.775 29.762 -0.027 0.000 0.443 272 H HN 0.393 nan 8.280 nan 0.000 0.794 273 F N 3.110 123.054 119.950 -0.010 0.000 2.469 273 F HA 0.305 4.814 4.527 -0.030 0.000 0.332 273 F C 0.816 176.584 175.800 -0.054 0.000 1.103 273 F CA -0.561 57.383 58.000 -0.092 0.000 0.979 273 F CB 1.224 40.139 39.000 -0.142 0.000 1.137 273 F HN 0.186 nan 8.300 nan 0.000 0.463 274 D N -0.012 120.448 120.400 0.101 0.000 2.398 274 D HA 0.078 4.701 4.640 -0.027 0.000 0.264 274 D C 0.893 177.236 176.300 0.071 0.000 1.263 274 D CA -0.393 53.644 54.000 0.062 0.000 1.037 274 D CB 0.146 40.962 40.800 0.027 0.000 1.101 274 D HN 0.320 nan 8.370 nan 0.000 0.551 275 S N -1.149 114.581 115.700 0.049 0.000 2.507 275 S HA -0.055 4.399 4.470 -0.027 0.000 0.235 275 S C 0.860 175.480 174.600 0.033 0.000 0.988 275 S CA 0.227 58.450 58.200 0.040 0.000 0.944 275 S CB -0.437 62.783 63.200 0.033 0.000 0.762 275 S HN 0.412 nan 8.310 nan 0.000 0.526 276 N N 0.630 119.351 118.700 0.037 0.000 2.235 276 N HA 0.173 4.897 4.740 -0.027 0.000 0.209 276 N C 1.065 176.603 175.510 0.047 0.000 1.122 276 N CA 0.597 53.668 53.050 0.034 0.000 0.845 276 N CB 0.710 39.214 38.487 0.028 0.000 1.004 276 N HN 0.441 nan 8.380 nan 0.000 0.499 277 G N 1.322 110.158 108.800 0.061 0.000 2.143 277 G HA2 -0.317 3.627 3.960 -0.027 0.000 0.248 277 G HA3 -0.317 3.627 3.960 -0.027 0.000 0.248 277 G C 0.029 175.030 174.900 0.168 0.000 0.991 277 G CA -0.141 45.001 45.100 0.071 0.000 0.689 277 G HN 0.321 nan 8.290 nan 0.000 0.522 278 R N -0.579 120.007 120.500 0.144 0.000 2.312 278 R HA 0.552 4.875 4.340 -0.027 0.000 0.311 278 R C 0.311 176.623 176.300 0.020 0.000 1.004 278 R CA -0.967 55.200 56.100 0.111 0.000 0.902 278 R CB 1.408 31.737 30.300 0.049 0.000 1.073 278 R HN 0.216 nan 8.270 nan 0.000 0.457 279 L N 3.686 124.820 121.223 -0.148 0.000 2.513 279 L HA 0.113 4.436 4.340 -0.027 0.000 0.272 279 L C -0.356 176.291 176.870 -0.372 0.000 1.187 279 L CA 1.010 55.469 54.840 -0.635 0.000 0.895 279 L CB 0.363 41.944 42.059 -0.796 0.000 1.147 279 L HN 0.552 nan 8.230 nan 0.000 0.483 280 M N 4.333 123.693 119.600 -0.400 0.000 2.444 280 M HA 0.573 5.037 4.480 -0.027 0.000 0.319 280 M C 0.916 177.031 176.300 -0.307 0.000 1.183 280 M CA 0.235 55.370 55.300 -0.275 0.000 1.032 280 M CB 1.274 33.735 32.600 -0.231 0.000 1.569 280 M HN 0.920 nan 8.290 nan 0.000 0.468 281 G N 1.460 110.108 108.800 -0.252 0.000 2.698 281 G HA2 -0.199 3.745 3.960 -0.027 0.000 0.233 281 G HA3 -0.199 3.745 3.960 -0.027 0.000 0.233 281 G C -0.293 174.484 174.900 -0.205 0.000 1.352 281 G CA -0.108 44.836 45.100 -0.259 0.000 0.879 281 G HN 0.779 nan 8.290 nan 0.000 0.567 282 D N -0.522 119.762 120.400 -0.194 0.000 2.392 282 D HA 0.259 4.883 4.640 -0.027 0.000 0.206 282 D C 0.647 177.000 176.300 0.088 0.000 1.046 282 D CA 1.946 55.914 54.000 -0.054 0.000 0.865 282 D CB 0.432 41.217 40.800 -0.025 0.000 0.969 282 D HN 0.667 nan 8.370 nan 0.000 0.509 283 Y N -1.556 118.708 120.300 -0.059 0.000 2.604 283 Y HA 0.407 4.939 4.550 -0.030 0.000 0.331 283 Y C -0.741 175.247 175.900 0.147 0.000 1.158 283 Y CA -1.327 56.830 58.100 0.095 0.000 1.056 283 Y CB 0.868 39.394 38.460 0.111 0.000 1.330 283 Y HN -0.391 nan 8.280 nan 0.000 0.457 284 E N 1.646 122.084 120.200 0.396 0.000 2.338 284 E HA 0.340 4.674 4.350 -0.027 0.000 0.272 284 E C -0.570 176.366 176.600 0.560 0.000 1.029 284 E CA 0.341 56.912 56.400 0.285 0.000 0.872 284 E CB 1.269 31.163 29.700 0.323 0.000 1.015 284 E HN 0.797 nan 8.360 nan 0.000 0.417 285 S N 1.907 117.849 115.700 0.403 0.000 2.694 285 S HA 0.339 4.793 4.470 -0.027 0.000 0.232 285 S C 0.558 175.426 174.600 0.447 0.000 1.017 285 S CA -0.278 58.262 58.200 0.567 0.000 1.139 285 S CB 0.501 63.964 63.200 0.439 0.000 1.247 285 S HN 0.443 nan 8.310 nan 0.000 0.452 286 G N 0.136 109.062 108.800 0.211 0.000 3.062 286 G HA2 0.224 4.168 3.960 -0.027 0.000 0.228 286 G HA3 0.224 4.168 3.960 -0.027 0.000 0.228 286 G C -0.221 174.676 174.900 -0.005 0.000 1.094 286 G CA -0.292 44.784 45.100 -0.041 0.000 0.782 286 G HN 0.554 nan 8.290 nan 0.000 0.541 287 Y N 1.549 122.045 120.300 0.326 0.000 2.627 287 Y HA 0.377 4.908 4.550 -0.032 0.000 0.347 287 Y C 0.371 176.491 175.900 0.367 0.000 1.099 287 Y CA -0.354 57.922 58.100 0.292 0.000 1.408 287 Y CB 0.585 39.221 38.460 0.293 0.000 1.247 287 Y HN 0.093 nan 8.280 nan 0.000 0.506 288 E N 3.788 124.247 120.200 0.432 0.000 2.145 288 E HA 0.360 4.694 4.350 -0.027 0.000 0.262 288 E C -0.159 176.667 176.600 0.377 0.000 0.883 288 E CA -0.653 56.031 56.400 0.473 0.000 0.748 288 E CB 0.436 30.412 29.700 0.461 0.000 1.140 288 E HN 0.649 nan 8.360 nan 0.000 0.417 289 R N 2.157 122.861 120.500 0.340 0.000 3.758 289 R HA -0.234 4.090 4.340 -0.027 0.000 0.299 289 R C -0.414 175.965 176.300 0.131 0.000 1.182 289 R CA 1.517 57.723 56.100 0.177 0.000 0.809 289 R CB -1.839 28.552 30.300 0.151 0.000 1.249 289 R HN 0.732 nan 8.270 nan 0.000 0.497 290 R N -1.067 119.544 120.500 0.184 0.000 2.712 290 R HA 0.702 5.025 4.340 -0.027 0.000 0.272 290 R C -1.300 175.104 176.300 0.173 0.000 1.032 290 R CA -1.185 55.005 56.100 0.149 0.000 0.874 290 R CB 1.393 31.797 30.300 0.174 0.000 1.256 290 R HN -0.008 nan 8.270 nan 0.000 0.468 291 L N 0.663 121.885 121.223 -0.001 0.000 2.350 291 L HA 0.643 4.967 4.340 -0.027 0.000 0.260 291 L C -2.316 174.318 176.870 -0.394 0.000 1.015 291 L CA -2.444 52.205 54.840 -0.318 0.000 0.821 291 L CB 2.884 44.568 42.059 -0.626 0.000 1.370 291 L HN 0.590 nan 8.230 nan 0.000 0.416 292 P HA 0.016 nan 4.420 nan 0.000 0.272 292 P C -1.206 176.073 177.300 -0.036 0.000 1.223 292 P CA -0.213 62.624 63.100 -0.439 0.000 0.784 292 P CB 0.704 31.993 31.700 -0.684 0.000 0.923 293 D N 2.501 122.906 120.400 0.008 0.000 2.383 293 D HA 0.055 4.678 4.640 -0.027 0.000 0.252 293 D C -1.527 174.797 176.300 0.039 0.000 1.166 293 D CA -1.663 52.370 54.000 0.054 0.000 0.879 293 D CB 0.985 41.800 40.800 0.025 0.000 1.164 293 D HN 0.091 nan 8.370 nan 0.000 0.462 294 P HA -0.076 nan 4.420 nan 0.000 0.225 294 P C 1.103 178.415 177.300 0.021 0.000 1.148 294 P CA 0.404 63.511 63.100 0.013 0.000 0.779 294 P CB 0.478 32.133 31.700 -0.075 0.000 0.780 295 V N -0.826 119.089 119.914 0.001 0.000 2.908 295 V HA 0.062 4.166 4.120 -0.027 0.000 0.240 295 V C 1.907 178.001 176.094 0.000 0.000 1.117 295 V CA 1.280 63.583 62.300 0.005 0.000 1.133 295 V CB -0.421 31.396 31.823 -0.011 0.000 0.857 295 V HN 0.031 nan 8.190 nan 0.000 0.478 296 K N -0.205 120.191 120.400 -0.006 0.000 2.334 296 K HA 0.099 4.403 4.320 -0.027 0.000 0.195 296 K C 0.202 176.789 176.600 -0.021 0.000 1.045 296 K CA 0.494 56.776 56.287 -0.009 0.000 1.004 296 K CB 0.300 32.797 32.500 -0.004 0.000 0.837 296 K HN 0.309 nan 8.250 nan 0.000 0.510 297 D N 1.139 121.518 120.400 -0.035 0.000 2.755 297 D HA 0.108 4.732 4.640 -0.027 0.000 0.257 297 D C 0.969 177.185 176.300 -0.140 0.000 1.291 297 D CA 0.033 53.993 54.000 -0.065 0.000 0.836 297 D CB 0.390 41.155 40.800 -0.057 0.000 1.059 297 D HN 0.053 nan 8.370 nan 0.000 0.486 298 L N 0.671 121.813 121.223 -0.135 0.000 2.450 298 L HA -0.153 4.170 4.340 -0.027 0.000 0.224 298 L C 2.482 179.168 176.870 -0.306 0.000 1.149 298 L CA 0.819 55.522 54.840 -0.230 0.000 0.816 298 L CB -0.348 41.614 42.059 -0.161 0.000 0.932 298 L HN 0.110 nan 8.230 nan 0.000 0.449 299 K N 0.585 120.836 120.400 -0.249 0.000 2.218 299 K HA -0.173 4.130 4.320 -0.027 0.000 0.205 299 K C 1.761 177.880 176.600 -0.801 0.000 1.046 299 K CA 1.877 57.964 56.287 -0.333 0.000 0.933 299 K CB -0.821 31.606 32.500 -0.122 0.000 0.728 299 K HN 0.372 nan 8.250 nan 0.000 0.454 300 V N 0.270 119.738 119.914 -0.743 0.000 2.970 300 V HA -0.144 3.960 4.120 -0.027 0.000 0.260 300 V C 2.326 177.897 176.094 -0.872 0.000 1.100 300 V CA 1.715 63.356 62.300 -1.098 0.000 1.122 300 V CB -1.172 30.145 31.823 -0.843 0.000 0.721 300 V HN 0.552 nan 8.190 nan 0.000 0.483 301 T N -2.060 112.158 114.554 -0.560 0.000 3.072 301 T HA -0.125 4.209 4.350 -0.027 0.000 0.266 301 T C 1.722 176.282 174.700 -0.234 0.000 1.127 301 T CA 1.398 63.309 62.100 -0.316 0.000 1.107 301 T CB -0.479 68.080 68.868 -0.515 0.000 0.910 301 T HN 0.624 nan 8.240 nan 0.000 0.513 302 Q N 0.117 119.666 119.800 -0.417 0.000 2.378 302 Q HA 0.155 4.478 4.340 -0.027 0.000 0.205 302 Q C -0.080 175.995 176.000 0.125 0.000 0.954 302 Q CA 0.368 56.091 55.803 -0.133 0.000 0.901 302 Q CB 0.032 28.728 28.738 -0.070 0.000 0.981 302 Q HN 0.925 nan 8.270 nan 0.000 0.483 303 W N -1.230 120.217 121.300 0.245 0.000 3.029 303 W HA 0.500 5.142 4.660 -0.030 0.000 0.339 303 W C -1.150 175.597 176.519 0.381 0.000 1.198 303 W CA -1.317 56.189 57.345 0.269 0.000 1.148 303 W CB 0.481 30.095 29.460 0.257 0.000 1.451 303 W HN -0.333 nan 8.180 nan 0.000 0.564 304 D N 2.119 122.876 120.400 0.594 0.000 2.382 304 D HA 0.165 4.789 4.640 -0.027 0.000 0.245 304 D C -0.137 176.661 176.300 0.830 0.000 1.120 304 D CA 0.752 55.067 54.000 0.524 0.000 0.890 304 D CB 0.555 41.552 40.800 0.328 0.000 1.201 304 D HN 0.568 nan 8.370 nan 0.000 0.433 305 W N 0.714 122.324 121.300 0.518 0.000 3.137 305 W HA 0.512 5.153 4.660 -0.032 0.000 0.324 305 W C -1.394 175.451 176.519 0.543 0.000 1.253 305 W CA -0.882 56.835 57.345 0.620 0.000 1.183 305 W CB 1.004 30.867 29.460 0.672 0.000 1.424 305 W HN 0.288 nan 8.180 nan 0.000 0.566 306 E N 1.653 122.338 120.200 0.808 0.000 2.263 306 E HA 0.579 4.913 4.350 -0.027 0.000 0.268 306 E C -1.313 175.713 176.600 0.710 0.000 0.884 306 E CA -0.461 56.255 56.400 0.526 0.000 0.766 306 E CB 2.224 32.266 29.700 0.570 0.000 1.196 306 E HN 0.636 nan 8.360 nan 0.000 0.416 307 A N 2.640 125.771 122.820 0.518 0.000 2.282 307 A HA 0.700 5.004 4.320 -0.027 0.000 0.319 307 A C -0.195 177.661 177.584 0.455 0.000 1.121 307 A CA -0.508 51.881 52.037 0.586 0.000 0.836 307 A CB 0.460 19.769 19.000 0.516 0.000 1.146 307 A HN 0.791 nan 8.150 nan 0.000 0.494 308 C N 0.421 120.033 119.300 0.520 0.000 2.779 308 C HA 0.955 5.399 4.460 -0.027 0.000 0.314 308 C C -0.399 174.864 174.990 0.455 0.000 1.231 308 C CA -0.816 58.514 59.018 0.521 0.000 1.652 308 C CB 0.454 28.636 27.740 0.735 0.000 2.198 308 C HN 1.170 nan 8.230 nan 0.000 0.483 309 M N 1.077 120.852 119.600 0.290 0.000 2.520 309 M HA 0.716 5.179 4.480 -0.027 0.000 0.280 309 M C -0.583 175.511 176.300 -0.342 0.000 1.232 309 M CA -0.180 55.122 55.300 0.003 0.000 0.892 309 M CB 2.043 34.628 32.600 -0.024 0.000 1.728 309 M HN 0.847 nan 8.290 nan 0.000 0.475 310 T N -1.021 113.176 114.554 -0.596 0.000 2.943 310 T HA 0.608 4.942 4.350 -0.027 0.000 0.284 310 T C 0.811 175.208 174.700 -0.504 0.000 1.015 310 T CA -0.872 60.785 62.100 -0.739 0.000 1.042 310 T CB 1.603 69.848 68.868 -1.037 0.000 1.055 310 T HN 0.710 nan 8.240 nan 0.000 0.500 311 I N 0.811 121.063 120.570 -0.530 0.000 2.206 311 I HA 0.102 4.255 4.170 -0.027 0.000 0.239 311 I C -1.411 174.317 176.117 -0.648 0.000 1.078 311 I CA -0.180 60.814 61.300 -0.510 0.000 1.367 311 I CB -0.915 36.840 38.000 -0.408 0.000 1.078 311 I HN 0.471 nan 8.210 nan 0.000 0.413 312 P HA -0.030 nan 4.420 nan 0.000 0.286 312 P C 0.676 177.678 177.300 -0.497 0.000 1.293 312 P CA 0.026 62.632 63.100 -0.823 0.000 0.770 312 P CB 0.452 31.467 31.700 -1.142 0.000 1.206 313 E N -0.174 119.829 120.200 -0.329 0.000 2.058 313 E HA -0.197 4.137 4.350 -0.027 0.000 0.194 313 E C 0.136 176.620 176.600 -0.194 0.000 0.997 313 E CA 1.487 57.783 56.400 -0.173 0.000 0.801 313 E CB -0.096 29.589 29.700 -0.026 0.000 0.746 313 E HN 0.293 nan 8.360 nan 0.000 0.450 314 N N 0.338 118.903 118.700 -0.225 0.000 2.785 314 N HA 0.026 4.750 4.740 -0.027 0.000 0.224 314 N C -1.944 173.474 175.510 -0.153 0.000 1.448 314 N CA -0.092 52.860 53.050 -0.163 0.000 0.748 314 N CB 0.350 38.850 38.487 0.023 0.000 1.385 314 N HN -0.118 nan 8.380 nan 0.000 0.538 315 Q N 0.898 120.488 119.800 -0.350 0.000 2.274 315 Q HA 0.291 4.615 4.340 -0.027 0.000 0.268 315 Q C -0.082 175.727 176.000 -0.319 0.000 1.015 315 Q CA -0.356 55.352 55.803 -0.160 0.000 0.775 315 Q CB 1.382 30.055 28.738 -0.108 0.000 1.256 315 Q HN 0.448 nan 8.270 nan 0.000 0.442 316 W N 1.599 122.837 121.300 -0.102 0.000 2.846 316 W HA 0.269 4.900 4.660 -0.048 0.000 0.273 316 W C 1.344 177.768 176.519 -0.159 0.000 1.081 316 W CA 0.451 57.586 57.345 -0.349 0.000 1.692 316 W CB -0.134 28.818 29.460 -0.846 0.000 1.106 316 W HN 0.660 nan 8.180 nan 0.000 0.577 317 G N -0.276 108.591 108.800 0.111 0.000 2.634 317 G HA2 0.083 4.026 3.960 -0.027 0.000 0.255 317 G HA3 0.083 4.026 3.960 -0.027 0.000 0.255 317 G C -1.380 173.812 174.900 0.486 0.000 1.205 317 G CA -0.604 44.707 45.100 0.352 0.000 0.884 317 G HN 0.050 nan 8.290 nan 0.000 0.549 318 Y N 1.211 121.810 120.300 0.498 0.000 2.729 318 Y HA 0.091 4.635 4.550 -0.009 0.000 0.331 318 Y C 0.466 176.609 175.900 0.406 0.000 1.208 318 Y CA 0.346 58.680 58.100 0.390 0.000 1.521 318 Y CB -0.015 38.631 38.460 0.310 0.000 1.233 318 Y HN 0.486 nan 8.280 nan 0.000 0.539 319 H N 7.485 126.387 119.070 -0.280 0.000 2.489 319 H HA 0.198 4.761 4.556 0.012 0.000 0.343 319 H C 0.463 175.452 175.328 -0.566 0.000 1.086 319 H CA -0.549 55.404 56.048 -0.157 0.000 1.198 319 H CB 1.621 31.480 29.762 0.160 0.000 1.490 319 H HN 0.908 nan 8.280 nan 0.000 0.504 320 K N 2.295 122.522 120.400 -0.289 0.000 2.365 320 K HA -0.064 4.239 4.320 -0.027 0.000 0.199 320 K C -0.264 176.381 176.600 0.075 0.000 1.045 320 K CA 0.856 57.080 56.287 -0.106 0.000 0.962 320 K CB 0.528 33.103 32.500 0.124 0.000 0.759 320 K HN 0.156 nan 8.250 nan 0.000 0.469 321 D N -0.073 120.554 120.400 0.378 0.000 2.408 321 D HA 0.085 4.709 4.640 -0.027 0.000 0.261 321 D C -0.651 175.844 176.300 0.325 0.000 1.190 321 D CA -0.726 53.456 54.000 0.303 0.000 0.910 321 D CB 0.174 41.141 40.800 0.278 0.000 1.097 321 D HN 0.119 nan 8.370 nan 0.000 0.522 322 W N 1.878 123.163 121.300 -0.026 0.000 3.077 322 W HA 0.000 4.672 4.660 0.019 0.000 0.245 322 W C 2.192 178.660 176.519 -0.086 0.000 1.316 322 W CA 0.315 57.603 57.345 -0.094 0.000 1.537 322 W CB -0.643 28.762 29.460 -0.093 0.000 1.131 322 W HN 0.441 nan 8.180 nan 0.000 0.695 323 S N -0.787 114.999 115.700 0.143 0.000 2.515 323 S HA -0.088 4.366 4.470 -0.027 0.000 0.231 323 S C 1.660 176.269 174.600 0.016 0.000 0.987 323 S CA 0.639 58.878 58.200 0.066 0.000 0.936 323 S CB -0.524 62.714 63.200 0.063 0.000 0.766 323 S HN 0.289 nan 8.310 nan 0.000 0.528 324 L N 1.739 122.954 121.223 -0.013 0.000 2.376 324 L HA 0.142 4.465 4.340 -0.027 0.000 0.219 324 L C 1.279 178.101 176.870 -0.080 0.000 1.133 324 L CA 0.586 55.393 54.840 -0.056 0.000 0.816 324 L CB -0.564 41.439 42.059 -0.094 0.000 0.933 324 L HN 0.580 nan 8.230 nan 0.000 0.449 325 S N -2.898 112.745 115.700 -0.095 0.000 2.671 325 S HA 0.326 4.779 4.470 -0.027 0.000 0.277 325 S C -0.974 173.598 174.600 -0.047 0.000 1.165 325 S CA -0.818 57.345 58.200 -0.062 0.000 0.822 325 S CB 1.287 64.424 63.200 -0.106 0.000 1.150 325 S HN 0.028 nan 8.310 nan 0.000 0.479 326 Y N 1.343 121.585 120.300 -0.097 0.000 2.511 326 Y HA 0.481 5.005 4.550 -0.043 0.000 0.332 326 Y C -0.545 175.242 175.900 -0.188 0.000 1.177 326 Y CA 0.084 58.120 58.100 -0.107 0.000 1.422 326 Y CB 0.484 38.897 38.460 -0.080 0.000 1.271 326 Y HN 0.555 nan 8.280 nan 0.000 0.550 327 V N 7.444 126.758 119.914 -1.001 0.000 2.384 327 V HA 0.270 4.374 4.120 -0.027 0.000 0.287 327 V C -0.352 175.174 176.094 -0.945 0.000 1.020 327 V CA -1.322 60.503 62.300 -0.791 0.000 0.850 327 V CB 1.369 32.923 31.823 -0.448 0.000 0.987 327 V HN 0.668 nan 8.190 nan 0.000 0.436 328 K N 2.605 122.682 120.400 -0.538 0.000 2.382 328 K HA 0.322 4.625 4.320 -0.027 0.000 0.275 328 K C 0.686 177.178 176.600 -0.179 0.000 1.009 328 K CA -0.130 56.006 56.287 -0.251 0.000 0.970 328 K CB 0.679 33.104 32.500 -0.126 0.000 0.934 328 K HN 0.889 nan 8.250 nan 0.000 0.479 329 T N -0.304 114.210 114.554 -0.067 0.000 2.849 329 T HA 0.151 4.484 4.350 -0.027 0.000 0.284 329 T C -1.876 172.809 174.700 -0.025 0.000 1.004 329 T CA -1.780 60.303 62.100 -0.028 0.000 1.021 329 T CB 1.023 69.904 68.868 0.023 0.000 1.013 329 T HN 0.234 nan 8.240 nan 0.000 0.527 330 P HA 0.019 nan 4.420 nan 0.000 0.216 330 P C 1.568 178.843 177.300 -0.043 0.000 1.150 330 P CA 0.911 64.001 63.100 -0.018 0.000 0.837 330 P CB -0.101 31.608 31.700 0.013 0.000 0.786 331 I N -0.537 120.023 120.570 -0.017 0.000 2.394 331 I HA -0.217 3.936 4.170 -0.027 0.000 0.251 331 I C 2.170 178.282 176.117 -0.008 0.000 1.136 331 I CA 1.425 62.718 61.300 -0.010 0.000 1.425 331 I CB -0.577 37.453 38.000 0.049 0.000 1.079 331 I HN 0.011 nan 8.210 nan 0.000 0.425 332 E N 0.206 120.400 120.200 -0.010 0.000 2.110 332 E HA -0.171 4.163 4.350 -0.027 0.000 0.193 332 E C 2.311 178.863 176.600 -0.079 0.000 0.988 332 E CA 1.206 57.588 56.400 -0.030 0.000 0.804 332 E CB 0.029 29.742 29.700 0.021 0.000 0.745 332 E HN 0.312 nan 8.360 nan 0.000 0.458 333 V N 1.145 121.008 119.914 -0.086 0.000 2.379 333 V HA -0.212 3.892 4.120 -0.027 0.000 0.245 333 V C 2.185 178.195 176.094 -0.140 0.000 1.044 333 V CA 1.296 63.531 62.300 -0.109 0.000 1.036 333 V CB -0.294 31.469 31.823 -0.100 0.000 0.664 333 V HN 0.246 nan 8.190 nan 0.000 0.453 334 I N 0.291 120.761 120.570 -0.167 0.000 2.286 334 I HA -0.264 3.890 4.170 -0.027 0.000 0.248 334 I C 2.473 178.449 176.117 -0.235 0.000 1.115 334 I CA 1.923 63.060 61.300 -0.272 0.000 1.392 334 I CB -0.443 37.236 38.000 -0.534 0.000 1.065 334 I HN 0.419 nan 8.210 nan 0.000 0.418 335 D N 1.112 121.349 120.400 -0.272 0.000 2.123 335 D HA -0.207 4.417 4.640 -0.027 0.000 0.196 335 D C 2.302 178.347 176.300 -0.425 0.000 0.992 335 D CA 1.475 55.071 54.000 -0.673 0.000 0.833 335 D CB 0.108 40.547 40.800 -0.603 0.000 0.954 335 D HN 0.311 nan 8.370 nan 0.000 0.455 336 R N -0.064 120.288 120.500 -0.246 0.000 2.092 336 R HA -0.016 4.308 4.340 -0.027 0.000 0.231 336 R C 2.673 178.862 176.300 -0.186 0.000 1.119 336 R CA 0.672 56.661 56.100 -0.186 0.000 0.970 336 R CB -0.116 30.104 30.300 -0.133 0.000 0.864 336 R HN 0.290 nan 8.270 nan 0.000 0.440 337 I N 0.087 120.554 120.570 -0.172 0.000 2.127 337 I HA -0.287 3.867 4.170 -0.027 0.000 0.241 337 I C 2.157 178.180 176.117 -0.157 0.000 1.075 337 I CA 1.294 62.512 61.300 -0.137 0.000 1.334 337 I CB -0.256 37.677 38.000 -0.112 0.000 1.040 337 I HN -0.016 nan 8.210 nan 0.000 0.405 338 V N 0.147 119.938 119.914 -0.204 0.000 2.427 338 V HA -0.327 3.777 4.120 -0.027 0.000 0.248 338 V C 2.408 178.233 176.094 -0.448 0.000 1.051 338 V CA 2.195 64.373 62.300 -0.204 0.000 1.048 338 V CB -0.981 30.840 31.823 -0.004 0.000 0.666 338 V HN 0.526 nan 8.190 nan 0.000 0.456 339 H N 0.331 118.864 119.070 -0.894 0.000 2.319 339 H HA -0.219 4.322 4.556 -0.025 0.000 0.297 339 H C 2.257 177.423 175.328 -0.269 0.000 1.097 339 H CA 1.652 57.175 56.048 -0.875 0.000 1.285 339 H CB 0.050 29.456 29.762 -0.593 0.000 1.368 339 H HN 0.414 nan 8.280 nan 0.000 0.495 340 A N 0.290 123.094 122.820 -0.026 0.000 1.865 340 A HA -0.154 4.150 4.320 -0.027 0.000 0.217 340 A C 2.682 180.227 177.584 -0.066 0.000 1.191 340 A CA 1.781 53.809 52.037 -0.015 0.000 0.623 340 A CB -0.970 17.926 19.000 -0.173 0.000 0.826 340 A HN 0.343 nan 8.150 nan 0.000 0.444 341 V N 1.098 120.963 119.914 -0.081 0.000 2.343 341 V HA -0.259 3.845 4.120 -0.027 0.000 0.247 341 V C 2.968 179.113 176.094 0.086 0.000 1.051 341 V CA 2.395 64.675 62.300 -0.033 0.000 1.036 341 V CB -1.055 30.757 31.823 -0.019 0.000 0.654 341 V HN 0.842 nan 8.190 nan 0.000 0.451 342 S N -0.356 115.409 115.700 0.109 0.000 2.440 342 S HA -0.153 4.301 4.470 -0.027 0.000 0.238 342 S C 1.513 176.335 174.600 0.369 0.000 1.010 342 S CA 1.620 59.960 58.200 0.234 0.000 0.972 342 S CB -0.462 62.867 63.200 0.215 0.000 0.774 342 S HN 0.605 nan 8.310 nan 0.000 0.501 343 M N 0.646 120.453 119.600 0.344 0.000 2.576 343 M HA 0.356 4.819 4.480 -0.027 0.000 0.322 343 M C 1.098 177.656 176.300 0.429 0.000 1.184 343 M CA 0.304 55.834 55.300 0.383 0.000 0.967 343 M CB 0.859 33.707 32.600 0.414 0.000 1.372 343 M HN 0.492 nan 8.290 nan 0.000 0.509 344 G N 0.648 109.606 108.800 0.264 0.000 2.137 344 G HA2 -0.172 3.772 3.960 -0.027 0.000 0.237 344 G HA3 -0.172 3.772 3.960 -0.027 0.000 0.237 344 G C 0.066 174.835 174.900 -0.218 0.000 1.002 344 G CA -0.071 45.118 45.100 0.149 0.000 0.702 344 G HN 0.637 nan 8.290 nan 0.000 0.515 345 G N -0.849 107.555 108.800 -0.660 0.000 2.537 345 G HA2 0.621 4.565 3.960 -0.027 0.000 0.308 345 G HA3 0.621 4.565 3.960 -0.027 0.000 0.308 345 G C -0.457 174.008 174.900 -0.725 0.000 1.237 345 G CA -0.728 43.463 45.100 -1.515 0.000 0.968 345 G HN 0.245 nan 8.290 nan 0.000 0.481 346 N N -0.646 117.750 118.700 -0.507 0.000 2.493 346 N HA 0.631 5.355 4.740 -0.027 0.000 0.275 346 N C -0.291 175.131 175.510 -0.147 0.000 1.186 346 N CA -0.335 52.593 53.050 -0.203 0.000 0.978 346 N CB 1.595 40.038 38.487 -0.075 0.000 1.184 346 N HN 0.465 nan 8.380 nan 0.000 0.487 347 M N 0.941 120.504 119.600 -0.062 0.000 2.395 347 M HA 0.516 4.980 4.480 -0.027 0.000 0.307 347 M C -1.968 174.311 176.300 -0.035 0.000 1.091 347 M CA -0.733 54.558 55.300 -0.015 0.000 0.919 347 M CB 1.618 34.190 32.600 -0.046 0.000 1.662 347 M HN 0.168 nan 8.290 nan 0.000 0.440 348 V N 5.343 125.271 119.914 0.023 0.000 2.444 348 V HA 0.605 4.709 4.120 -0.027 0.000 0.294 348 V C -0.822 175.330 176.094 0.096 0.000 1.022 348 V CA -0.864 61.414 62.300 -0.037 0.000 0.850 348 V CB 1.617 33.403 31.823 -0.062 0.000 0.992 348 V HN 0.700 nan 8.190 nan 0.000 0.426 349 V N 4.219 124.166 119.914 0.055 0.000 2.407 349 V HA 0.341 4.445 4.120 -0.027 0.000 0.278 349 V C 0.240 176.372 176.094 0.064 0.000 1.037 349 V CA -0.584 61.726 62.300 0.017 0.000 0.900 349 V CB 1.588 33.386 31.823 -0.040 0.000 0.983 349 V HN 0.939 nan 8.190 nan 0.000 0.459 350 N N 3.382 122.063 118.700 -0.032 0.000 2.529 350 N HA 0.505 5.229 4.740 -0.027 0.000 0.278 350 N C -1.265 174.096 175.510 -0.250 0.000 1.146 350 N CA -0.012 53.098 53.050 0.100 0.000 0.980 350 N CB 0.568 39.058 38.487 0.005 0.000 1.124 350 N HN 0.417 nan 8.380 nan 0.000 0.458 351 F N 0.079 120.205 119.950 0.294 0.000 2.551 351 F HA 0.500 5.018 4.527 -0.015 0.000 0.316 351 F C 0.842 176.845 175.800 0.338 0.000 1.089 351 F CA -0.973 57.211 58.000 0.306 0.000 0.915 351 F CB 2.495 41.699 39.000 0.341 0.000 1.186 351 F HN 0.520 nan 8.300 nan 0.000 0.456 352 G N 3.148 112.229 108.800 0.470 0.000 3.302 352 G HA2 0.529 4.473 3.960 -0.027 0.000 0.338 352 G HA3 0.529 4.473 3.960 -0.027 0.000 0.338 352 G C -3.074 172.004 174.900 0.296 0.000 1.405 352 G CA -1.624 43.743 45.100 0.445 0.000 1.090 352 G HN 0.190 nan 8.290 nan 0.000 0.482 353 P HA 0.010 nan 4.420 nan 0.000 0.267 353 P C 0.404 177.582 177.300 -0.202 0.000 1.200 353 P CA 0.146 62.866 63.100 -0.633 0.000 0.772 353 P CB 0.704 31.528 31.700 -1.460 0.000 0.855 354 Q N 0.982 120.583 119.800 -0.332 0.000 2.524 354 Q HA 0.172 4.496 4.340 -0.027 0.000 0.246 354 Q C 1.519 177.490 176.000 -0.049 0.000 1.063 354 Q CA -0.023 55.513 55.803 -0.445 0.000 0.945 354 Q CB 0.192 28.656 28.738 -0.457 0.000 1.292 354 Q HN 0.465 nan 8.270 nan 0.000 0.518 355 A N 1.788 124.516 122.820 -0.153 0.000 1.972 355 A HA -0.215 4.089 4.320 -0.027 0.000 0.219 355 A C 1.395 178.888 177.584 -0.151 0.000 1.169 355 A CA 1.923 53.908 52.037 -0.088 0.000 0.635 355 A CB -0.500 18.398 19.000 -0.169 0.000 0.810 355 A HN 0.901 nan 8.150 nan 0.000 0.446 356 D N -2.060 118.258 120.400 -0.137 0.000 2.348 356 D HA 0.217 4.840 4.640 -0.027 0.000 0.216 356 D C 1.219 177.506 176.300 -0.022 0.000 0.970 356 D CA 1.158 55.087 54.000 -0.117 0.000 0.889 356 D CB -0.581 40.158 40.800 -0.101 0.000 0.912 356 D HN 0.856 nan 8.370 nan 0.000 0.524 357 G N -0.277 108.573 108.800 0.082 0.000 2.176 357 G HA2 -0.229 3.714 3.960 -0.027 0.000 0.232 357 G HA3 -0.229 3.714 3.960 -0.027 0.000 0.232 357 G C -0.204 174.792 174.900 0.159 0.000 0.986 357 G CA 0.132 45.332 45.100 0.167 0.000 0.643 357 G HN 0.575 nan 8.290 nan 0.000 0.522 358 D N -0.577 119.807 120.400 -0.027 0.000 2.385 358 D HA 0.701 5.325 4.640 -0.027 0.000 0.254 358 D C -0.054 176.066 176.300 -0.301 0.000 1.053 358 D CA -0.688 53.286 54.000 -0.043 0.000 0.992 358 D CB 0.711 41.518 40.800 0.012 0.000 1.145 358 D HN -0.023 nan 8.370 nan 0.000 0.523 359 F N 0.654 120.481 119.950 -0.205 0.000 2.399 359 F HA 0.349 4.858 4.527 -0.031 0.000 0.334 359 F C 1.217 176.956 175.800 -0.102 0.000 1.097 359 F CA -1.000 56.883 58.000 -0.196 0.000 1.076 359 F CB 1.004 39.852 39.000 -0.253 0.000 1.162 359 F HN 0.160 nan 8.300 nan 0.000 0.495 360 R N 3.753 124.311 120.500 0.096 0.000 2.784 360 R HA 0.158 4.482 4.340 -0.027 0.000 0.266 360 R C -2.173 174.134 176.300 0.012 0.000 1.044 360 R CA -1.060 55.050 56.100 0.017 0.000 1.151 360 R CB -0.143 30.111 30.300 -0.077 0.000 1.037 360 R HN 0.290 nan 8.270 nan 0.000 0.478 361 P HA -0.133 nan 4.420 nan 0.000 0.218 361 P C 0.373 177.676 177.300 0.006 0.000 1.149 361 P CA 1.297 64.396 63.100 -0.002 0.000 0.817 361 P CB 0.154 31.850 31.700 -0.007 0.000 0.785 362 E N 0.449 120.628 120.200 -0.036 0.000 2.118 362 E HA -0.181 4.153 4.350 -0.027 0.000 0.195 362 E C 2.049 178.716 176.600 0.113 0.000 0.992 362 E CA 1.248 57.668 56.400 0.034 0.000 0.804 362 E CB -0.625 29.097 29.700 0.037 0.000 0.741 362 E HN 0.463 nan 8.360 nan 0.000 0.458 363 E N 0.426 120.698 120.200 0.119 0.000 2.112 363 E HA -0.085 4.249 4.350 -0.027 0.000 0.190 363 E C 1.835 178.566 176.600 0.218 0.000 0.979 363 E CA 0.641 57.210 56.400 0.282 0.000 0.814 363 E CB 0.033 30.018 29.700 0.476 0.000 0.762 363 E HN 0.164 nan 8.360 nan 0.000 0.460 364 K N 0.736 121.191 120.400 0.091 0.000 2.057 364 K HA -0.088 4.216 4.320 -0.027 0.000 0.206 364 K C 2.233 178.850 176.600 0.030 0.000 1.050 364 K CA 1.044 57.333 56.287 0.003 0.000 0.935 364 K CB -0.117 32.376 32.500 -0.013 0.000 0.715 364 K HN 0.023 nan 8.250 nan 0.000 0.439 365 A N 1.382 124.233 122.820 0.051 0.000 1.902 365 A HA -0.213 4.090 4.320 -0.027 0.000 0.217 365 A C 2.145 179.770 177.584 0.068 0.000 1.181 365 A CA 1.653 53.721 52.037 0.051 0.000 0.623 365 A CB -0.418 18.612 19.000 0.050 0.000 0.818 365 A HN 0.253 nan 8.150 nan 0.000 0.443 366 M N 0.316 119.975 119.600 0.099 0.000 2.086 366 M HA -0.004 4.459 4.480 -0.027 0.000 0.261 366 M C 2.166 178.542 176.300 0.126 0.000 1.067 366 M CA 1.868 57.230 55.300 0.103 0.000 1.116 366 M CB -0.750 31.911 32.600 0.102 0.000 1.348 366 M HN 0.353 nan 8.290 nan 0.000 0.407 367 A N -1.184 121.735 122.820 0.164 0.000 1.902 367 A HA -0.160 4.144 4.320 -0.027 0.000 0.217 367 A C 2.218 179.830 177.584 0.047 0.000 1.181 367 A CA 2.368 54.469 52.037 0.107 0.000 0.623 367 A CB -1.458 17.512 19.000 -0.050 0.000 0.818 367 A HN 0.592 nan 8.150 nan 0.000 0.443 368 T N 0.177 114.749 114.554 0.030 0.000 2.746 368 T HA 0.002 4.336 4.350 -0.027 0.000 0.267 368 T C 2.218 176.956 174.700 0.062 0.000 1.039 368 T CA 1.562 63.679 62.100 0.028 0.000 1.142 368 T CB -0.413 68.465 68.868 0.016 0.000 0.866 368 T HN 0.596 nan 8.240 nan 0.000 0.444 369 A N 1.061 123.926 122.820 0.075 0.000 1.898 369 A HA 0.026 4.330 4.320 -0.027 0.000 0.216 369 A C 2.279 179.946 177.584 0.139 0.000 1.181 369 A CA 1.082 53.178 52.037 0.099 0.000 0.620 369 A CB -0.723 18.325 19.000 0.080 0.000 0.819 369 A HN 0.513 nan 8.150 nan 0.000 0.442 370 I N -0.253 120.389 120.570 0.121 0.000 2.226 370 I HA -0.198 3.956 4.170 -0.027 0.000 0.245 370 I C 2.709 178.942 176.117 0.194 0.000 1.100 370 I CA 1.072 62.462 61.300 0.150 0.000 1.374 370 I CB -0.666 37.400 38.000 0.110 0.000 1.057 370 I HN 0.399 nan 8.210 nan 0.000 0.413 371 G N 1.043 109.922 108.800 0.132 0.000 2.440 371 G HA2 -0.249 3.695 3.960 -0.027 0.000 0.218 371 G HA3 -0.249 3.695 3.960 -0.027 0.000 0.218 371 G C 1.733 176.703 174.900 0.118 0.000 1.154 371 G CA 0.673 45.839 45.100 0.110 0.000 0.767 371 G HN 0.322 nan 8.290 nan 0.000 0.552 372 K N -0.930 119.543 120.400 0.122 0.000 2.026 372 K HA -0.146 4.158 4.320 -0.027 0.000 0.208 372 K C 2.173 178.852 176.600 0.132 0.000 1.048 372 K CA 1.317 57.664 56.287 0.101 0.000 0.929 372 K CB -0.273 32.291 32.500 0.106 0.000 0.713 372 K HN 0.480 nan 8.250 nan 0.000 0.439 373 W N 1.251 122.591 121.300 0.066 0.000 2.381 373 W HA -0.142 4.505 4.660 -0.022 0.000 0.301 373 W C 1.970 178.558 176.519 0.116 0.000 1.205 373 W CA 1.072 58.502 57.345 0.142 0.000 1.285 373 W CB 0.082 29.635 29.460 0.155 0.000 1.133 373 W HN -0.065 nan 8.180 nan 0.000 0.521 374 M N 0.244 120.042 119.600 0.330 0.000 2.159 374 M HA -0.186 4.278 4.480 -0.027 0.000 0.263 374 M C 1.768 178.071 176.300 0.005 0.000 1.063 374 M CA 1.687 57.086 55.300 0.165 0.000 1.110 374 M CB -2.005 30.720 32.600 0.207 0.000 1.374 374 M HN 0.169 nan 8.290 nan 0.000 0.411 375 N N 0.531 119.228 118.700 -0.005 0.000 2.166 375 N HA -0.133 4.591 4.740 -0.027 0.000 0.186 375 N C 1.730 177.115 175.510 -0.208 0.000 1.019 375 N CA 1.408 54.420 53.050 -0.063 0.000 0.856 375 N CB 0.085 38.542 38.487 -0.050 0.000 0.993 375 N HN 0.308 nan 8.380 nan 0.000 0.426 376 R N -1.791 118.471 120.500 -0.395 0.000 2.080 376 R HA 0.026 4.350 4.340 -0.027 0.000 0.222 376 R C 0.772 176.533 176.300 -0.899 0.000 1.107 376 R CA 1.030 56.688 56.100 -0.736 0.000 0.980 376 R CB 0.022 29.635 30.300 -1.144 0.000 0.879 376 R HN 0.368 nan 8.270 nan 0.000 0.439 377 Y N -1.507 118.412 120.300 -0.634 0.000 2.500 377 Y HA 0.299 4.833 4.550 -0.027 0.000 0.246 377 Y C 1.849 177.410 175.900 -0.564 0.000 1.146 377 Y CA -0.301 57.331 58.100 -0.780 0.000 1.230 377 Y CB 0.397 37.882 38.460 -1.625 0.000 1.214 377 Y HN 0.064 nan 8.280 nan 0.000 0.526 378 G N 0.407 109.043 108.800 -0.274 0.000 2.498 378 G HA2 -0.272 3.672 3.960 -0.027 0.000 0.219 378 G HA3 -0.272 3.672 3.960 -0.027 0.000 0.219 378 G C 1.725 176.491 174.900 -0.224 0.000 1.119 378 G CA 0.757 45.685 45.100 -0.287 0.000 0.766 378 G HN 0.326 nan 8.290 nan 0.000 0.552 379 K N 0.522 120.815 120.400 -0.178 0.000 2.160 379 K HA -0.030 4.274 4.320 -0.027 0.000 0.206 379 K C 2.422 178.696 176.600 -0.543 0.000 1.047 379 K CA 1.205 57.359 56.287 -0.222 0.000 0.930 379 K CB -0.194 32.186 32.500 -0.199 0.000 0.720 379 K HN 0.253 nan 8.250 nan 0.000 0.450 380 A N -0.121 122.318 122.820 -0.635 0.000 2.251 380 A HA 0.084 4.388 4.320 -0.027 0.000 0.209 380 A C 1.558 178.996 177.584 -0.245 0.000 1.187 380 A CA 0.404 52.015 52.037 -0.710 0.000 0.823 380 A CB 0.321 19.062 19.000 -0.432 0.000 0.846 380 A HN 0.147 nan 8.150 nan 0.000 0.486 381 V N -2.009 117.764 119.914 -0.234 0.000 2.950 381 V HA 0.112 4.215 4.120 -0.027 0.000 0.231 381 V C 0.388 176.403 176.094 -0.132 0.000 1.205 381 V CA -0.002 62.183 62.300 -0.192 0.000 1.239 381 V CB -0.770 30.867 31.823 -0.309 0.000 1.050 381 V HN 0.429 nan 8.190 nan 0.000 0.498 382 Y N 0.789 121.087 120.300 -0.003 0.000 2.526 382 Y HA 0.446 4.979 4.550 -0.028 0.000 0.330 382 Y C 1.166 177.075 175.900 0.015 0.000 1.156 382 Y CA -0.094 58.008 58.100 0.004 0.000 1.419 382 Y CB -0.286 38.172 38.460 -0.004 0.000 1.250 382 Y HN 0.361 nan 8.280 nan 0.000 0.540 383 A N 0.590 123.525 122.820 0.191 0.000 2.826 383 A HA -0.246 4.057 4.320 -0.027 0.000 0.274 383 A C 0.079 177.739 177.584 0.126 0.000 1.443 383 A CA 0.690 52.806 52.037 0.131 0.000 0.833 383 A CB -2.158 16.914 19.000 0.119 0.000 1.023 383 A HN 0.658 nan 8.150 nan 0.000 0.600 384 C N -0.595 118.775 119.300 0.116 0.000 2.505 384 C HA 0.942 5.386 4.460 -0.027 0.000 0.358 384 C C 0.387 175.449 174.990 0.120 0.000 1.226 384 C CA -0.127 58.970 59.018 0.132 0.000 1.900 384 C CB 1.773 29.591 27.740 0.130 0.000 2.306 384 C HN 0.759 nan 8.230 nan 0.000 0.512 385 D N -1.973 118.514 120.400 0.146 0.000 2.692 385 D HA 0.209 4.833 4.640 -0.027 0.000 0.303 385 D C -1.527 174.904 176.300 0.218 0.000 1.278 385 D CA -0.440 53.659 54.000 0.165 0.000 0.852 385 D CB 0.882 41.776 40.800 0.158 0.000 1.375 385 D HN 0.482 nan 8.370 nan 0.000 0.453 386 Y N 1.115 121.486 120.300 0.118 0.000 2.717 386 Y HA 0.311 4.845 4.550 -0.027 0.000 0.330 386 Y C 0.758 176.731 175.900 0.122 0.000 1.217 386 Y CA 0.730 58.910 58.100 0.133 0.000 1.506 386 Y CB 0.875 39.414 38.460 0.132 0.000 1.268 386 Y HN 0.343 nan 8.280 nan 0.000 0.561 387 A N 4.230 126.807 122.820 -0.405 0.000 2.147 387 A HA 0.321 4.624 4.320 -0.027 0.000 0.211 387 A C 1.773 179.103 177.584 -0.422 0.000 1.160 387 A CA 0.561 52.383 52.037 -0.358 0.000 0.781 387 A CB -0.918 17.876 19.000 -0.344 0.000 0.842 387 A HN 1.820 nan 8.150 nan 0.000 0.475 388 G N -1.984 106.147 108.800 -1.115 0.000 2.143 388 G HA2 -0.236 3.708 3.960 -0.027 0.000 0.249 388 G HA3 -0.236 3.708 3.960 -0.027 0.000 0.249 388 G C -0.132 174.703 174.900 -0.108 0.000 0.981 388 G CA 0.319 45.088 45.100 -0.552 0.000 0.665 388 G HN 0.280 nan 8.290 nan 0.000 0.528 389 F N 0.812 120.504 119.950 -0.431 0.000 2.425 389 F HA 0.542 5.052 4.527 -0.027 0.000 0.331 389 F C 0.864 176.589 175.800 -0.124 0.000 1.085 389 F CA -1.689 56.095 58.000 -0.361 0.000 1.028 389 F CB 1.176 39.628 39.000 -0.914 0.000 1.177 389 F HN 0.081 nan 8.300 nan 0.000 0.487 390 E N 1.877 122.138 120.200 0.102 0.000 2.415 390 E HA -0.027 4.307 4.350 -0.027 0.000 0.263 390 E C -0.312 176.417 176.600 0.214 0.000 0.995 390 E CA -0.349 56.130 56.400 0.131 0.000 0.915 390 E CB 0.609 30.353 29.700 0.073 0.000 0.951 390 E HN 0.334 nan 8.360 nan 0.000 0.449 391 K N 3.345 123.825 120.400 0.134 0.000 2.484 391 K HA -0.070 4.234 4.320 -0.027 0.000 0.280 391 K C -0.578 175.935 176.600 -0.145 0.000 1.013 391 K CA 0.610 56.903 56.287 0.009 0.000 1.029 391 K CB 0.503 32.975 32.500 -0.047 0.000 0.902 391 K HN 0.293 nan 8.250 nan 0.000 0.481 392 Q N 2.689 122.212 119.800 -0.461 0.000 2.359 392 Q HA 0.205 4.529 4.340 -0.027 0.000 0.275 392 Q C -0.116 175.377 176.000 -0.844 0.000 1.082 392 Q CA -0.688 54.731 55.803 -0.639 0.000 0.849 392 Q CB 1.483 29.722 28.738 -0.832 0.000 1.377 392 Q HN 0.616 nan 8.270 nan 0.000 0.452 393 D N 0.491 120.554 120.400 -0.562 0.000 2.269 393 D HA -0.096 4.527 4.640 -0.027 0.000 0.208 393 D C 1.625 177.718 176.300 -0.345 0.000 0.963 393 D CA 0.750 54.524 54.000 -0.377 0.000 0.864 393 D CB 0.131 40.829 40.800 -0.170 0.000 0.936 393 D HN 0.639 nan 8.370 nan 0.000 0.505 394 W N 1.002 122.202 121.300 -0.166 0.000 2.525 394 W HA 0.215 4.859 4.660 -0.027 0.000 0.259 394 W C 0.711 177.098 176.519 -0.220 0.000 1.253 394 W CA 0.575 57.816 57.345 -0.174 0.000 1.262 394 W CB -0.254 29.108 29.460 -0.164 0.000 1.122 394 W HN -0.005 nan 8.180 nan 0.000 0.607 395 G N 0.296 108.848 108.800 -0.413 0.000 2.480 395 G HA2 0.185 4.128 3.960 -0.027 0.000 0.109 395 G HA3 0.185 4.128 3.960 -0.027 0.000 0.109 395 G C -1.994 172.358 174.900 -0.913 0.000 1.172 395 G CA -0.868 43.973 45.100 -0.431 0.000 1.091 395 G HN 0.099 nan 8.290 nan 0.000 0.464 396 Y N -0.325 119.974 120.300 -0.001 0.000 2.499 396 Y HA 0.741 5.274 4.550 -0.028 0.000 0.347 396 Y C -0.655 175.274 175.900 0.049 0.000 0.987 396 Y CA -0.859 57.206 58.100 -0.058 0.000 1.044 396 Y CB 1.850 40.350 38.460 0.067 0.000 1.245 396 Y HN 0.537 nan 8.280 nan 0.000 0.461 397 Y N 0.657 121.123 120.300 0.277 0.000 2.320 397 Y HA 0.574 5.108 4.550 -0.027 0.000 0.324 397 Y C 0.621 176.626 175.900 0.174 0.000 1.190 397 Y CA -0.647 57.571 58.100 0.198 0.000 1.215 397 Y CB 1.727 40.176 38.460 -0.019 0.000 1.221 397 Y HN 0.599 nan 8.280 nan 0.000 0.486 398 T N 0.351 115.111 114.554 0.343 0.000 2.906 398 T HA 0.631 4.964 4.350 -0.027 0.000 0.295 398 T C -1.140 173.699 174.700 0.232 0.000 1.075 398 T CA -1.250 61.013 62.100 0.271 0.000 1.005 398 T CB 2.176 71.201 68.868 0.261 0.000 1.136 398 T HN 0.695 nan 8.240 nan 0.000 0.498 399 R N 0.577 121.181 120.500 0.174 0.000 2.534 399 R HA 0.637 4.960 4.340 -0.027 0.000 0.301 399 R C 0.461 176.867 176.300 0.178 0.000 0.961 399 R CA -0.564 55.593 56.100 0.095 0.000 0.871 399 R CB 1.350 31.659 30.300 0.014 0.000 1.170 399 R HN 1.010 nan 8.270 nan 0.000 0.446 400 G N 1.682 110.595 108.800 0.189 0.000 2.621 400 G HA2 0.036 3.980 3.960 -0.027 0.000 0.271 400 G HA3 0.036 3.980 3.960 -0.027 0.000 0.271 400 G C 0.216 175.191 174.900 0.124 0.000 1.236 400 G CA -0.475 44.765 45.100 0.233 0.000 0.958 400 G HN 0.711 nan 8.290 nan 0.000 0.512 401 K N -0.992 119.479 120.400 0.118 0.000 2.283 401 K HA -0.020 4.284 4.320 -0.027 0.000 0.202 401 K C 0.876 177.515 176.600 0.064 0.000 1.048 401 K CA 0.971 57.310 56.287 0.086 0.000 0.948 401 K CB -0.037 32.511 32.500 0.082 0.000 0.742 401 K HN 0.480 nan 8.250 nan 0.000 0.458 402 N N 0.848 119.582 118.700 0.057 0.000 2.467 402 N HA 0.052 4.776 4.740 -0.027 0.000 0.278 402 N C -1.340 174.176 175.510 0.011 0.000 1.306 402 N CA -0.098 52.972 53.050 0.034 0.000 0.905 402 N CB 1.160 39.667 38.487 0.034 0.000 1.236 402 N HN 0.029 nan 8.380 nan 0.000 0.509 403 D N -0.062 120.343 120.400 0.007 0.000 3.076 403 D HA -0.163 4.461 4.640 -0.027 0.000 0.218 403 D C -0.615 175.635 176.300 -0.084 0.000 1.156 403 D CA 1.115 55.103 54.000 -0.020 0.000 0.921 403 D CB -1.173 39.625 40.800 -0.004 0.000 1.113 403 D HN 0.447 nan 8.370 nan 0.000 0.418 404 E N -0.280 119.844 120.200 -0.126 0.000 2.414 404 E HA 0.328 4.662 4.350 -0.027 0.000 0.263 404 E C 0.179 176.508 176.600 -0.452 0.000 1.000 404 E CA -0.026 56.180 56.400 -0.323 0.000 0.914 404 E CB 0.947 30.397 29.700 -0.417 0.000 0.948 404 E HN -0.011 nan 8.360 nan 0.000 0.444 405 V N 4.155 123.769 119.914 -0.500 0.000 2.448 405 V HA 0.279 4.383 4.120 -0.027 0.000 0.295 405 V C -1.059 174.763 176.094 -0.454 0.000 1.025 405 V CA -0.759 61.280 62.300 -0.436 0.000 0.859 405 V CB 0.366 31.943 31.823 -0.409 0.000 0.988 405 V HN 0.550 nan 8.190 nan 0.000 0.431 406 Y N 4.260 124.566 120.300 0.011 0.000 2.352 406 Y HA 0.637 5.171 4.550 -0.027 0.000 0.339 406 Y C 0.301 176.248 175.900 0.079 0.000 0.992 406 Y CA -0.859 57.263 58.100 0.036 0.000 1.100 406 Y CB 1.762 40.253 38.460 0.052 0.000 1.192 406 Y HN 0.489 nan 8.280 nan 0.000 0.458 407 M N 4.105 123.775 119.600 0.117 0.000 2.088 407 M HA 0.446 4.909 4.480 -0.027 0.000 0.346 407 M C -1.167 175.106 176.300 -0.045 0.000 1.111 407 M CA -0.698 54.564 55.300 -0.064 0.000 1.017 407 M CB 0.953 33.238 32.600 -0.524 0.000 1.568 407 M HN 0.275 nan 8.290 nan 0.000 0.445 408 V N 4.829 124.834 119.914 0.153 0.000 2.328 408 V HA 0.311 4.415 4.120 -0.027 0.000 0.278 408 V C -0.105 176.025 176.094 0.061 0.000 1.021 408 V CA -0.799 61.552 62.300 0.085 0.000 0.838 408 V CB 1.225 33.247 31.823 0.332 0.000 0.999 408 V HN 0.583 nan 8.190 nan 0.000 0.447 409 V N 5.868 125.531 119.914 -0.418 0.000 2.364 409 V HA 0.345 4.449 4.120 -0.027 0.000 0.272 409 V C 0.299 176.111 176.094 -0.470 0.000 1.036 409 V CA 0.172 62.208 62.300 -0.441 0.000 0.880 409 V CB 0.848 32.006 31.823 -1.108 0.000 0.991 409 V HN 0.811 nan 8.190 nan 0.000 0.460 410 F N 1.807 121.701 119.950 -0.093 0.000 2.694 410 F HA 0.320 4.832 4.527 -0.025 0.000 0.292 410 F C 1.039 176.812 175.800 -0.046 0.000 1.121 410 F CA -0.002 57.962 58.000 -0.061 0.000 1.352 410 F CB 0.624 39.599 39.000 -0.043 0.000 1.107 410 F HN 0.436 nan 8.300 nan 0.000 0.597 411 N N 1.123 119.893 118.700 0.117 0.000 2.540 411 N HA 0.144 4.868 4.740 -0.027 0.000 0.275 411 N C -1.103 174.428 175.510 0.035 0.000 1.053 411 N CA -0.294 52.791 53.050 0.060 0.000 0.876 411 N CB 1.606 40.114 38.487 0.035 0.000 1.284 411 N HN 0.013 nan 8.380 nan 0.000 0.518 412 Q N 3.080 122.869 119.800 -0.018 0.000 2.307 412 Q HA 0.316 4.639 4.340 -0.027 0.000 0.259 412 Q C -2.306 173.600 176.000 -0.157 0.000 0.998 412 Q CA -1.182 54.595 55.803 -0.044 0.000 0.923 412 Q CB 0.747 29.461 28.738 -0.040 0.000 1.196 412 Q HN 0.324 nan 8.270 nan 0.000 0.416 413 P HA 0.017 nan 4.420 nan 0.000 0.281 413 P C -0.498 176.734 177.300 -0.113 0.000 1.252 413 P CA -0.051 63.013 63.100 -0.061 0.000 0.778 413 P CB 0.598 32.329 31.700 0.052 0.000 0.895 414 Y N 1.178 121.509 120.300 0.051 0.000 2.315 414 Y HA -0.220 4.313 4.550 -0.028 0.000 0.288 414 Y C 2.719 178.641 175.900 0.036 0.000 1.154 414 Y CA 2.038 60.161 58.100 0.039 0.000 1.229 414 Y CB -0.908 37.571 38.460 0.032 0.000 0.980 414 Y HN 0.409 nan 8.280 nan 0.000 0.540 415 S N -0.334 115.465 115.700 0.165 0.000 2.469 415 S HA -0.204 4.250 4.470 -0.027 0.000 0.238 415 S C 0.889 175.536 174.600 0.078 0.000 0.998 415 S CA 1.021 59.288 58.200 0.111 0.000 0.957 415 S CB -0.474 62.783 63.200 0.096 0.000 0.764 415 S HN 0.613 nan 8.310 nan 0.000 0.514 416 E N -0.586 119.650 120.200 0.060 0.000 3.170 416 E HA -0.205 4.129 4.350 -0.027 0.000 0.284 416 E C -0.308 176.308 176.600 0.025 0.000 0.967 416 E CA 0.674 57.094 56.400 0.033 0.000 0.919 416 E CB -1.252 28.469 29.700 0.035 0.000 1.469 416 E HN 0.660 nan 8.360 nan 0.000 0.444 417 R N 0.166 120.688 120.500 0.037 0.000 2.532 417 R HA 0.538 4.862 4.340 -0.027 0.000 0.297 417 R C -0.736 175.587 176.300 0.038 0.000 0.984 417 R CA -0.642 55.479 56.100 0.036 0.000 0.884 417 R CB 1.382 31.716 30.300 0.058 0.000 1.182 417 R HN -0.075 nan 8.270 nan 0.000 0.442 418 L N 4.799 126.005 121.223 -0.028 0.000 2.262 418 L HA 0.464 4.788 4.340 -0.027 0.000 0.288 418 L C -0.105 176.816 176.870 0.085 0.000 1.035 418 L CA -0.542 54.227 54.840 -0.118 0.000 0.820 418 L CB 1.078 42.782 42.059 -0.591 0.000 1.204 418 L HN 0.465 nan 8.230 nan 0.000 0.424 419 I N 3.865 124.646 120.570 0.352 0.000 2.556 419 I HA 0.118 4.272 4.170 -0.027 0.000 0.284 419 I C -0.201 176.248 176.117 0.553 0.000 1.114 419 I CA -0.027 61.495 61.300 0.370 0.000 1.418 419 I CB 0.944 39.117 38.000 0.288 0.000 1.394 419 I HN 0.245 nan 8.210 nan 0.000 0.552 420 V N 5.971 126.159 119.914 0.458 0.000 2.409 420 V HA 0.449 4.553 4.120 -0.027 0.000 0.290 420 V C 0.270 176.633 176.094 0.449 0.000 1.017 420 V CA -0.745 61.906 62.300 0.585 0.000 0.841 420 V CB 1.313 33.465 31.823 0.548 0.000 1.003 420 V HN 0.767 nan 8.190 nan 0.000 0.426 421 K N 1.794 122.410 120.400 0.360 0.000 2.263 421 K HA 0.730 5.033 4.320 -0.027 0.000 0.272 421 K C 0.209 176.807 176.600 -0.003 0.000 1.033 421 K CA -0.314 56.068 56.287 0.158 0.000 0.884 421 K CB 1.126 33.682 32.500 0.094 0.000 1.107 421 K HN 0.858 nan 8.250 nan 0.000 0.460 422 T N 0.914 115.414 114.554 -0.090 0.000 2.922 422 T HA 0.633 4.966 4.350 -0.027 0.000 0.285 422 T C -2.270 172.164 174.700 -0.443 0.000 1.005 422 T CA -1.859 59.963 62.100 -0.462 0.000 1.061 422 T CB 1.057 69.825 68.868 -0.166 0.000 1.007 422 T HN 0.384 nan 8.240 nan 0.000 0.502 423 P HA 0.317 nan 4.420 nan 0.000 0.271 423 P C -0.087 177.091 177.300 -0.204 0.000 1.233 423 P CA -0.335 62.556 63.100 -0.348 0.000 0.789 423 P CB -0.026 31.463 31.700 -0.352 0.000 0.951 424 K N 0.786 121.111 120.400 -0.125 0.000 2.484 424 K HA 0.383 4.687 4.320 -0.027 0.000 0.280 424 K C 1.259 177.820 176.600 -0.065 0.000 1.013 424 K CA 0.252 56.492 56.287 -0.077 0.000 1.029 424 K CB -1.501 30.968 32.500 -0.052 0.000 0.902 424 K HN 0.985 nan 8.250 nan 0.000 0.481 425 G N 0.461 109.235 108.800 -0.044 0.000 2.157 425 G HA2 -0.142 3.802 3.960 -0.027 0.000 0.248 425 G HA3 -0.142 3.802 3.960 -0.027 0.000 0.248 425 G C 0.013 174.900 174.900 -0.022 0.000 0.979 425 G CA 0.197 45.282 45.100 -0.026 0.000 0.650 425 G HN 0.749 nan 8.290 nan 0.000 0.529 426 I N 1.796 122.344 120.570 -0.037 0.000 2.433 426 I HA 0.551 4.704 4.170 -0.027 0.000 0.292 426 I C 0.640 176.782 176.117 0.042 0.000 1.001 426 I CA -0.168 61.120 61.300 -0.019 0.000 1.119 426 I CB 1.411 39.360 38.000 -0.084 0.000 1.289 426 I HN 0.286 nan 8.210 nan 0.000 0.438 427 T N 2.613 117.208 114.554 0.068 0.000 2.932 427 T HA 0.727 5.061 4.350 -0.027 0.000 0.289 427 T C -0.412 174.287 174.700 -0.002 0.000 1.039 427 T CA -0.732 61.443 62.100 0.126 0.000 1.024 427 T CB 2.195 71.137 68.868 0.123 0.000 1.090 427 T HN 0.171 nan 8.240 nan 0.000 0.496 428 V N 2.703 122.478 119.914 -0.231 0.000 2.383 428 V HA 0.300 4.404 4.120 -0.027 0.000 0.275 428 V C 0.906 176.843 176.094 -0.261 0.000 1.036 428 V CA -0.353 61.721 62.300 -0.377 0.000 0.889 428 V CB 0.907 32.254 31.823 -0.793 0.000 0.985 428 V HN 1.050 nan 8.190 nan 0.000 0.459 429 E N 3.354 123.473 120.200 -0.135 0.000 2.364 429 E HA 0.186 4.520 4.350 -0.027 0.000 0.196 429 E C 0.445 177.001 176.600 -0.073 0.000 0.990 429 E CA 0.179 56.533 56.400 -0.075 0.000 0.886 429 E CB 0.971 30.646 29.700 -0.041 0.000 0.866 429 E HN 0.570 nan 8.360 nan 0.000 0.493 430 K N -0.066 120.279 120.400 -0.091 0.000 2.598 430 K HA 0.539 4.843 4.320 -0.027 0.000 0.271 430 K C -2.099 174.453 176.600 -0.080 0.000 0.947 430 K CA -0.436 55.809 56.287 -0.070 0.000 0.854 430 K CB 2.134 34.605 32.500 -0.048 0.000 1.401 430 K HN 0.008 nan 8.250 nan 0.000 0.415 431 A N 1.556 124.337 122.820 -0.064 0.000 2.386 431 A HA 0.790 5.093 4.320 -0.027 0.000 0.311 431 A C -1.256 176.306 177.584 -0.037 0.000 1.068 431 A CA -0.533 51.469 52.037 -0.058 0.000 0.743 431 A CB 1.949 20.911 19.000 -0.063 0.000 1.258 431 A HN 0.514 nan 8.150 nan 0.000 0.429 432 T N 1.873 116.413 114.554 -0.024 0.000 2.952 432 T HA 0.430 4.764 4.350 -0.027 0.000 0.305 432 T C -0.926 173.782 174.700 0.013 0.000 1.064 432 T CA -0.396 61.699 62.100 -0.008 0.000 1.008 432 T CB 1.253 70.119 68.868 -0.005 0.000 1.078 432 T HN 0.634 nan 8.240 nan 0.000 0.459 433 L N 4.054 125.283 121.223 0.010 0.000 2.361 433 L HA 0.319 4.642 4.340 -0.027 0.000 0.278 433 L C 1.184 178.079 176.870 0.040 0.000 1.113 433 L CA -0.222 54.637 54.840 0.031 0.000 0.849 433 L CB 0.389 42.446 42.059 -0.004 0.000 1.155 433 L HN 0.704 nan 8.230 nan 0.000 0.452 434 L N 3.825 125.098 121.223 0.083 0.000 2.042 434 L HA -0.163 4.161 4.340 -0.027 0.000 0.210 434 L C 2.263 179.129 176.870 -0.006 0.000 1.076 434 L CA 2.524 57.404 54.840 0.068 0.000 0.749 434 L CB -0.615 41.512 42.059 0.113 0.000 0.893 434 L HN 0.958 nan 8.230 nan 0.000 0.432 435 T N -4.911 109.629 114.554 -0.024 0.000 2.857 435 T HA -0.127 4.207 4.350 -0.027 0.000 0.266 435 T C 1.607 176.259 174.700 -0.080 0.000 1.048 435 T CA 1.524 63.556 62.100 -0.113 0.000 1.139 435 T CB -0.938 67.838 68.868 -0.154 0.000 0.874 435 T HN 0.543 nan 8.240 nan 0.000 0.455 436 T N -2.876 111.648 114.554 -0.049 0.000 2.990 436 T HA 0.498 4.832 4.350 -0.027 0.000 0.249 436 T C 1.937 176.617 174.700 -0.034 0.000 1.039 436 T CA 0.685 62.757 62.100 -0.046 0.000 1.036 436 T CB -0.154 68.686 68.868 -0.046 0.000 0.994 436 T HN 0.932 nan 8.240 nan 0.000 0.489 437 G N 2.542 111.328 108.800 -0.023 0.000 2.162 437 G HA2 -0.281 3.663 3.960 -0.027 0.000 0.260 437 G HA3 -0.281 3.663 3.960 -0.027 0.000 0.260 437 G C -0.112 174.779 174.900 -0.017 0.000 0.976 437 G CA 0.300 45.391 45.100 -0.015 0.000 0.655 437 G HN 1.081 nan 8.290 nan 0.000 0.533 438 E N 0.718 120.906 120.200 -0.021 0.000 2.398 438 E HA 0.399 4.733 4.350 -0.027 0.000 0.263 438 E C -0.222 176.366 176.600 -0.021 0.000 1.046 438 E CA -0.221 56.165 56.400 -0.023 0.000 0.908 438 E CB 0.839 30.520 29.700 -0.031 0.000 0.963 438 E HN 0.198 nan 8.360 nan 0.000 0.431 439 D N 2.120 122.508 120.400 -0.020 0.000 2.382 439 D HA 0.132 4.756 4.640 -0.027 0.000 0.245 439 D C -0.727 175.560 176.300 -0.022 0.000 1.120 439 D CA -0.196 53.792 54.000 -0.020 0.000 0.890 439 D CB 0.575 41.365 40.800 -0.017 0.000 1.201 439 D HN 0.309 nan 8.370 nan 0.000 0.433 440 I N 3.124 123.680 120.570 -0.024 0.000 2.436 440 I HA 0.148 4.302 4.170 -0.027 0.000 0.289 440 I C 0.267 176.371 176.117 -0.021 0.000 1.010 440 I CA -0.603 60.681 61.300 -0.025 0.000 1.098 440 I CB 1.366 39.348 38.000 -0.029 0.000 1.266 440 I HN 0.363 nan 8.210 nan 0.000 0.434 441 T N 5.714 120.259 114.554 -0.013 0.000 2.867 441 T HA 0.259 4.593 4.350 -0.027 0.000 0.297 441 T C 0.238 174.941 174.700 0.005 0.000 0.989 441 T CA -0.015 62.084 62.100 -0.001 0.000 1.159 441 T CB 0.499 69.370 68.868 0.005 0.000 0.928 441 T HN 0.274 nan 8.240 nan 0.000 0.538 442 V N 4.890 124.813 119.914 0.015 0.000 2.409 442 V HA 0.424 4.527 4.120 -0.027 0.000 0.291 442 V C -0.102 176.054 176.094 0.104 0.000 1.020 442 V CA -0.752 61.572 62.300 0.040 0.000 0.848 442 V CB 1.831 33.640 31.823 -0.024 0.000 0.990 442 V HN 0.663 nan 8.190 nan 0.000 0.430 443 V N 4.063 124.068 119.914 0.151 0.000 2.409 443 V HA 0.365 4.468 4.120 -0.027 0.000 0.291 443 V C 0.174 176.389 176.094 0.201 0.000 1.020 443 V CA -0.672 61.715 62.300 0.145 0.000 0.848 443 V CB 1.743 33.617 31.823 0.084 0.000 0.990 443 V HN 0.952 nan 8.190 nan 0.000 0.430 444 E N 2.562 122.859 120.200 0.161 0.000 2.324 444 E HA 0.126 4.460 4.350 -0.027 0.000 0.271 444 E C 0.876 177.435 176.600 -0.068 0.000 1.028 444 E CA 0.374 56.745 56.400 -0.048 0.000 0.890 444 E CB 1.196 30.844 29.700 -0.087 0.000 1.004 444 E HN 0.899 nan 8.360 nan 0.000 0.431 445 T N 0.291 114.773 114.554 -0.121 0.000 3.023 445 T HA 0.122 4.456 4.350 -0.027 0.000 0.249 445 T C 0.769 175.420 174.700 -0.081 0.000 1.050 445 T CA 0.241 62.304 62.100 -0.061 0.000 1.088 445 T CB 0.655 69.510 68.868 -0.021 0.000 0.946 445 T HN 0.380 nan 8.240 nan 0.000 0.480 446 T N 0.222 114.692 114.554 -0.141 0.000 2.700 446 T HA 0.359 4.692 4.350 -0.027 0.000 0.307 446 T C -1.799 172.794 174.700 -0.179 0.000 1.580 446 T CA -0.855 61.173 62.100 -0.119 0.000 0.992 446 T CB 1.412 70.235 68.868 -0.074 0.000 1.577 446 T HN 0.049 nan 8.240 nan 0.000 0.496 447 R N 2.081 122.505 120.500 -0.128 0.000 2.538 447 R HA 0.078 4.401 4.340 -0.027 0.000 0.282 447 R C 0.736 176.945 176.300 -0.152 0.000 1.009 447 R CA 1.546 57.568 56.100 -0.130 0.000 1.063 447 R CB -1.046 29.210 30.300 -0.075 0.000 0.945 447 R HN 0.942 nan 8.270 nan 0.000 0.414 448 N N 0.741 119.331 118.700 -0.184 0.000 2.828 448 N HA -0.264 4.460 4.740 -0.027 0.000 0.248 448 N C -0.566 174.852 175.510 -0.154 0.000 1.044 448 N CA 1.189 54.162 53.050 -0.128 0.000 0.851 448 N CB -0.467 37.972 38.487 -0.080 0.000 1.136 448 N HN 0.668 nan 8.380 nan 0.000 0.572 449 E N -0.236 119.763 120.200 -0.334 0.000 2.292 449 E HA 0.521 4.855 4.350 -0.027 0.000 0.272 449 E C -1.566 174.782 176.600 -0.420 0.000 0.881 449 E CA -0.654 55.622 56.400 -0.206 0.000 0.754 449 E CB 1.282 30.935 29.700 -0.079 0.000 1.201 449 E HN 0.137 nan 8.360 nan 0.000 0.425 450 Y N 1.304 121.655 120.300 0.085 0.000 2.524 450 Y HA 0.398 4.932 4.550 -0.027 0.000 0.347 450 Y C -0.245 175.707 175.900 0.087 0.000 1.005 450 Y CA -1.205 56.942 58.100 0.078 0.000 1.025 450 Y CB 1.879 40.389 38.460 0.083 0.000 1.275 450 Y HN 0.397 nan 8.280 nan 0.000 0.460 451 N N 1.338 120.170 118.700 0.220 0.000 2.437 451 N HA 0.374 5.097 4.740 -0.027 0.000 0.259 451 N C -1.224 174.356 175.510 0.116 0.000 0.983 451 N CA -0.350 52.788 53.050 0.146 0.000 0.937 451 N CB 1.821 40.366 38.487 0.096 0.000 1.122 451 N HN 0.302 nan 8.380 nan 0.000 0.499 452 V N 1.829 121.780 119.914 0.061 0.000 2.432 452 V HA 0.204 4.308 4.120 -0.027 0.000 0.275 452 V C 0.682 176.757 176.094 -0.032 0.000 1.043 452 V CA -0.575 61.719 62.300 -0.010 0.000 0.925 452 V CB 1.060 32.833 31.823 -0.084 0.000 0.985 452 V HN 0.556 nan 8.190 nan 0.000 0.466 453 S N 3.606 119.297 115.700 -0.016 0.000 2.572 453 S HA 0.276 4.730 4.470 -0.027 0.000 0.279 453 S C 0.241 174.824 174.600 -0.028 0.000 1.341 453 S CA -0.550 57.642 58.200 -0.015 0.000 1.043 453 S CB 1.262 64.458 63.200 -0.008 0.000 0.887 453 S HN 0.810 nan 8.310 nan 0.000 0.516 454 V N 1.269 121.172 119.914 -0.019 0.000 3.051 454 V HA 0.393 4.496 4.120 -0.027 0.000 0.306 454 V C -2.511 173.550 176.094 -0.053 0.000 1.083 454 V CA -2.035 60.259 62.300 -0.010 0.000 1.104 454 V CB -0.740 31.087 31.823 0.006 0.000 1.027 454 V HN 0.569 nan 8.190 nan 0.000 0.483 455 P HA 0.173 nan 4.420 nan 0.000 0.269 455 P C 0.504 177.738 177.300 -0.111 0.000 1.209 455 P CA -0.225 62.790 63.100 -0.141 0.000 0.776 455 P CB 0.498 32.042 31.700 -0.260 0.000 0.876 456 K N 1.909 122.261 120.400 -0.080 0.000 2.103 456 K HA -0.127 4.177 4.320 -0.027 0.000 0.207 456 K C 0.133 176.694 176.600 -0.066 0.000 1.048 456 K CA 1.461 57.713 56.287 -0.057 0.000 0.930 456 K CB 0.028 32.502 32.500 -0.043 0.000 0.716 456 K HN 0.337 nan 8.250 nan 0.000 0.444 457 K N 1.716 122.064 120.400 -0.087 0.000 2.213 457 K HA 0.108 4.412 4.320 -0.027 0.000 0.270 457 K C -0.785 175.733 176.600 -0.137 0.000 1.002 457 K CA -0.725 55.509 56.287 -0.089 0.000 0.868 457 K CB 1.252 33.706 32.500 -0.076 0.000 1.093 457 K HN 0.035 nan 8.250 nan 0.000 0.454 458 N N 3.726 122.356 118.700 -0.116 0.000 2.440 458 N HA 0.004 4.728 4.740 -0.027 0.000 0.265 458 N C -1.752 173.660 175.510 -0.164 0.000 1.239 458 N CA -1.149 51.811 53.050 -0.150 0.000 0.909 458 N CB 0.971 39.412 38.487 -0.076 0.000 1.066 458 N HN 0.333 nan 8.380 nan 0.000 0.474 459 P HA 0.050 nan 4.420 nan 0.000 0.222 459 P C 0.544 177.824 177.300 -0.033 0.000 1.147 459 P CA 0.981 63.971 63.100 -0.184 0.000 0.790 459 P CB 0.059 31.559 31.700 -0.334 0.000 0.780 460 G N -0.216 108.577 108.800 -0.012 0.000 2.155 460 G HA2 -0.249 3.695 3.960 -0.027 0.000 0.257 460 G HA3 -0.249 3.695 3.960 -0.027 0.000 0.257 460 G C -0.062 174.888 174.900 0.082 0.000 0.983 460 G CA 0.565 45.686 45.100 0.036 0.000 0.676 460 G HN 0.564 nan 8.290 nan 0.000 0.528 461 E N -1.594 118.680 120.200 0.123 0.000 2.437 461 E HA 0.585 4.919 4.350 -0.027 0.000 0.280 461 E C -3.316 173.369 176.600 0.143 0.000 1.044 461 E CA -2.408 54.083 56.400 0.152 0.000 0.826 461 E CB 0.789 30.633 29.700 0.239 0.000 1.358 461 E HN 0.022 nan 8.360 nan 0.000 0.459 462 P HA 0.075 nan 4.420 nan 0.000 0.265 462 P C -1.360 175.787 177.300 -0.255 0.000 1.193 462 P CA 0.462 63.368 63.100 -0.323 0.000 0.765 462 P CB -0.196 30.960 31.700 -0.906 0.000 0.823 463 Y N 0.227 120.237 120.300 -0.483 0.000 2.669 463 Y HA 0.802 5.336 4.550 -0.027 0.000 0.335 463 Y C -1.430 174.220 175.900 -0.416 0.000 1.116 463 Y CA -1.575 56.141 58.100 -0.640 0.000 1.081 463 Y CB 0.764 39.085 38.460 -0.232 0.000 1.297 463 Y HN 0.044 nan 8.280 nan 0.000 0.484 464 V N 2.709 122.600 119.914 -0.039 0.000 2.588 464 V HA 0.447 4.551 4.120 -0.027 0.000 0.304 464 V C -0.551 175.625 176.094 0.136 0.000 1.042 464 V CA -0.806 61.497 62.300 0.005 0.000 0.877 464 V CB 1.670 33.532 31.823 0.066 0.000 0.996 464 V HN 0.681 nan 8.190 nan 0.000 0.425 465 I N 3.889 124.487 120.570 0.046 0.000 2.354 465 I HA 0.424 4.578 4.170 -0.027 0.000 0.292 465 I C -0.015 176.135 176.117 0.055 0.000 0.989 465 I CA -0.339 60.986 61.300 0.042 0.000 1.188 465 I CB 1.727 39.700 38.000 -0.045 0.000 1.342 465 I HN 0.645 nan 8.210 nan 0.000 0.457 466 Q N 6.895 126.737 119.800 0.069 0.000 2.274 466 Q HA 0.537 4.860 4.340 -0.027 0.000 0.256 466 Q C -1.513 174.433 176.000 -0.090 0.000 0.927 466 Q CA -0.578 55.225 55.803 -0.000 0.000 0.939 466 Q CB 1.255 30.031 28.738 0.062 0.000 1.201 466 Q HN 0.600 nan 8.270 nan 0.000 0.426 467 L N 3.654 124.780 121.223 -0.161 0.000 2.322 467 L HA 0.501 4.824 4.340 -0.027 0.000 0.279 467 L C -0.148 176.633 176.870 -0.149 0.000 1.036 467 L CA -0.716 54.043 54.840 -0.134 0.000 0.807 467 L CB 1.535 43.524 42.059 -0.116 0.000 1.226 467 L HN 0.538 nan 8.230 nan 0.000 0.433 468 K N 3.261 123.597 120.400 -0.107 0.000 2.234 468 K HA 0.517 4.821 4.320 -0.027 0.000 0.277 468 K C -0.805 175.753 176.600 -0.070 0.000 1.038 468 K CA -0.501 55.734 56.287 -0.087 0.000 0.888 468 K CB 1.318 33.780 32.500 -0.064 0.000 1.091 468 K HN 0.492 nan 8.250 nan 0.000 0.467 469 V N 1.188 121.074 119.914 -0.048 0.000 2.994 469 V HA 0.727 4.831 4.120 -0.027 0.000 0.318 469 V C -0.732 175.361 176.094 -0.001 0.000 1.085 469 V CA -1.078 61.217 62.300 -0.008 0.000 0.998 469 V CB 1.731 33.591 31.823 0.061 0.000 1.063 469 V HN 0.927 nan 8.190 nan 0.000 0.447 470 R N 1.417 121.924 120.500 0.011 0.000 2.668 470 R HA 0.727 5.051 4.340 -0.027 0.000 0.272 470 R C -0.376 175.934 176.300 0.017 0.000 1.019 470 R CA -0.192 55.915 56.100 0.011 0.000 0.894 470 R CB 2.071 32.375 30.300 0.007 0.000 1.228 470 R HN 1.390 nan 8.270 nan 0.000 0.460 471 A N 2.465 125.293 122.820 0.013 0.000 2.567 471 A HA 0.383 4.686 4.320 -0.027 0.000 0.240 471 A C 0.295 177.887 177.584 0.013 0.000 1.053 471 A CA 0.566 52.610 52.037 0.011 0.000 0.755 471 A CB 0.031 19.037 19.000 0.010 0.000 0.978 471 A HN 0.832 nan 8.150 nan 0.000 0.507 472 A N 2.718 125.546 122.820 0.012 0.000 2.366 472 A HA 0.638 4.942 4.320 -0.027 0.000 0.249 472 A C 0.443 178.035 177.584 0.013 0.000 1.084 472 A CA 0.592 52.639 52.037 0.017 0.000 0.794 472 A CB 0.064 19.073 19.000 0.015 0.000 1.034 472 A HN 2.255 nan 8.150 nan 0.000 0.491 479 Y N 0.912 121.161 120.300 -0.084 0.000 2.549 479 Y HA 0.939 5.436 4.550 -0.088 0.000 0.339 479 Y C 0.493 176.343 175.900 -0.084 0.000 1.053 479 Y CA -0.182 57.869 58.100 -0.082 0.000 1.105 479 Y CB 1.478 39.901 38.460 -0.062 0.000 1.258 479 Y HN 0.700 nan 8.280 nan 0.000 0.478 480 R N -0.064 120.491 120.500 0.091 0.000 2.561 480 R HA 0.647 4.971 4.340 -0.027 0.000 0.297 480 R C -0.729 175.592 176.300 0.035 0.000 0.969 480 R CA -0.447 55.664 56.100 0.017 0.000 0.879 480 R CB -0.399 29.874 30.300 -0.045 0.000 1.178 480 R HN 0.959 nan 8.270 nan 0.000 0.445 481 D N 0.661 121.067 120.400 0.009 0.000 2.382 481 D HA 0.570 5.194 4.640 -0.027 0.000 0.240 481 D C 0.702 177.004 176.300 0.004 0.000 1.146 481 D CA 0.278 54.283 54.000 0.008 0.000 0.897 481 D CB 1.056 41.849 40.800 -0.012 0.000 1.197 481 D HN 1.416 nan 8.370 nan 0.000 0.432 482 A N 0.621 123.467 122.820 0.044 0.000 2.454 482 A HA 0.484 4.788 4.320 -0.027 0.000 0.260 482 A C 0.041 177.598 177.584 -0.044 0.000 1.106 482 A CA -0.204 51.870 52.037 0.062 0.000 0.780 482 A CB 0.227 19.330 19.000 0.171 0.000 1.044 482 A HN 0.746 nan 8.150 nan 0.000 0.498 483 L N 4.414 125.531 121.223 -0.177 0.000 2.283 483 L HA 0.480 4.804 4.340 -0.027 0.000 0.287 483 L C 0.770 177.424 176.870 -0.358 0.000 1.073 483 L CA 0.871 55.454 54.840 -0.429 0.000 0.822 483 L CB 0.342 41.898 42.059 -0.838 0.000 1.186 483 L HN 0.895 nan 8.230 nan 0.000 0.436 484 T N 0.000 114.513 114.554 -0.068 0.000 3.816 484 T HA 0.000 4.334 4.350 -0.027 0.000 0.228 484 T CA 0.000 62.255 62.100 0.257 0.000 1.349 484 T CB 0.000 68.996 68.868 0.214 0.000 0.612 484 T HN 0.000 nan 8.240 nan 0.000 0.658