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_A DATA FIRST_RESID 35 DATA SEQUENCE EIPLKYGATN EGKRQDPAMQ KFRDNRLGAF IHWGLYAIPG GEWNGKVYGG DATA SEQUENCE AAEWLKSWAK VPADEWLKLM DQWNPTKFDA KKWAKMAKEM GTKYVKITTK DATA SEQUENCE HHEGFCLWPS KYTKYTVANT PYKRDILGEL VKAYNDEGID VHFYFSVMDW DATA SEQUENCE SNPDYRYDIK SKEDSIAFSR FLEFTDNQLK ELATRYPTVK DFWFDGTWDA DATA SEQUENCE SVKKNGWWTA HAEQMLKELV PGVAINSRLR ADDKGKRHFD SNGRLMGDYE DATA SEQUENCE SGYERRLPDP VKDLKVTQWD WEACMTIPEN QWGYHKDWSL SYVKTPIEVI DATA SEQUENCE DRIVHAVSMG GNMVVNFGPQ ADGDFRPEEK AMATAIGKWM NRYGKAVYAC DATA SEQUENCE DYAGFEKQDW GYYTRGKNDE VYMVVFNQPY SERLIVKTPK GITVEKATLL DATA SEQUENCE TTGEDITVVE TTRNEYNVSV PKKNPGEPYV IQLKVRAA 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 0.006 0.000 1.382 35 E CA 0.000 56.406 56.400 0.009 0.000 0.976 35 E CB 0.000 29.706 29.700 0.011 0.000 0.812 36 I N 2.351 122.925 120.570 0.007 0.000 2.452 36 I HA 0.243 4.413 4.170 -0.000 0.000 0.287 36 I C -2.010 174.106 176.117 -0.001 0.000 1.079 36 I CA -1.911 59.392 61.300 0.005 0.000 1.387 36 I CB 0.448 38.454 38.000 0.011 0.000 1.404 36 I HN 0.367 nan 8.210 nan 0.000 0.522 37 P HA 0.232 nan 4.420 nan 0.000 0.267 37 P C -0.980 176.303 177.300 -0.028 0.000 1.209 37 P CA 0.176 63.264 63.100 -0.021 0.000 0.763 37 P CB 0.402 32.089 31.700 -0.022 0.000 0.816 38 L N 3.501 124.696 121.223 -0.048 0.000 2.422 38 L HA 0.381 4.720 4.340 -0.000 0.000 0.264 38 L C 1.114 177.891 176.870 -0.155 0.000 0.984 38 L CA -0.636 54.164 54.840 -0.067 0.000 0.819 38 L CB 2.540 44.583 42.059 -0.027 0.000 1.330 38 L HN 0.221 nan 8.230 nan 0.000 0.410 39 K N 1.229 121.446 120.400 -0.306 0.000 2.284 39 K HA 0.109 4.429 4.320 -0.000 0.000 0.198 39 K C -0.062 176.125 176.600 -0.688 0.000 1.048 39 K CA 0.941 56.855 56.287 -0.621 0.000 0.987 39 K CB 0.382 32.255 32.500 -1.045 0.000 0.800 39 K HN 0.409 nan 8.250 nan 0.000 0.486 40 Y N -0.073 120.242 120.300 0.026 0.000 2.713 40 Y HA 0.341 4.891 4.550 -0.000 0.000 0.269 40 Y C 0.780 176.668 175.900 -0.020 0.000 1.106 40 Y CA -0.997 57.111 58.100 0.013 0.000 1.174 40 Y CB 0.486 38.978 38.460 0.052 0.000 1.186 40 Y HN -0.057 nan 8.280 nan 0.000 0.555 41 G N 0.357 109.179 108.800 0.037 0.000 2.574 41 G HA2 0.579 4.538 3.960 -0.000 0.000 0.248 41 G HA3 0.579 4.538 3.960 -0.000 0.000 0.248 41 G C -0.207 174.681 174.900 -0.021 0.000 1.422 41 G CA -0.458 44.647 45.100 0.009 0.000 1.051 41 G HN 0.352 nan 8.290 nan 0.000 0.560 42 A N -1.245 121.554 122.820 -0.034 0.000 2.498 42 A HA 0.452 4.772 4.320 -0.000 0.000 0.239 42 A C 1.375 178.935 177.584 -0.040 0.000 1.068 42 A CA 1.009 53.014 52.037 -0.053 0.000 0.766 42 A CB 0.124 19.094 19.000 -0.050 0.000 1.003 42 A HN 1.171 nan 8.150 nan 0.000 0.497 43 T N -0.700 113.824 114.554 -0.049 0.000 2.987 43 T HA 0.124 4.474 4.350 -0.000 0.000 0.248 43 T C 0.654 175.338 174.700 -0.027 0.000 0.997 43 T CA -0.081 61.997 62.100 -0.038 0.000 1.013 43 T CB -0.189 68.651 68.868 -0.047 0.000 1.077 43 T HN 0.503 nan 8.240 nan 0.000 0.483 44 N N 1.998 120.679 118.700 -0.031 0.000 2.520 44 N HA 0.233 4.973 4.740 -0.000 0.000 0.273 44 N C 0.772 176.290 175.510 0.012 0.000 1.155 44 N CA 0.128 53.173 53.050 -0.009 0.000 0.967 44 N CB 1.850 40.331 38.487 -0.010 0.000 1.092 44 N HN 0.287 nan 8.380 nan 0.000 0.457 45 E N 1.734 121.952 120.200 0.030 0.000 2.038 45 E HA 0.176 4.526 4.350 -0.000 0.000 0.190 45 E C 0.872 177.520 176.600 0.079 0.000 0.967 45 E CA 0.853 57.281 56.400 0.048 0.000 0.816 45 E CB -0.348 29.377 29.700 0.042 0.000 0.784 45 E HN 0.696 nan 8.360 nan 0.000 0.456 46 G N -0.548 108.304 108.800 0.087 0.000 3.211 46 G HA2 0.378 4.338 3.960 -0.000 0.000 0.167 46 G HA3 0.378 4.338 3.960 -0.000 0.000 0.167 46 G C -0.950 174.028 174.900 0.130 0.000 1.212 46 G CA -0.699 44.476 45.100 0.126 0.000 0.928 46 G HN 0.029 nan 8.290 nan 0.000 0.607 47 K N 0.852 121.339 120.400 0.146 0.000 2.350 47 K HA 0.264 4.583 4.320 -0.000 0.000 0.279 47 K C 0.085 176.741 176.600 0.093 0.000 1.027 47 K CA -0.039 56.333 56.287 0.141 0.000 0.969 47 K CB 1.110 33.704 32.500 0.157 0.000 0.954 47 K HN 0.233 nan 8.250 nan 0.000 0.474 48 R N 1.971 122.514 120.500 0.072 0.000 2.570 48 R HA -0.046 4.294 4.340 -0.000 0.000 0.277 48 R C 0.577 176.909 176.300 0.053 0.000 1.039 48 R CA 0.268 56.395 56.100 0.046 0.000 1.065 48 R CB 0.436 30.748 30.300 0.019 0.000 0.964 48 R HN 0.509 nan 8.270 nan 0.000 0.428 49 Q N 1.611 121.439 119.800 0.046 0.000 2.135 49 Q HA 0.042 4.382 4.340 -0.000 0.000 0.222 49 Q C -0.781 175.242 176.000 0.038 0.000 0.808 49 Q CA 0.014 55.846 55.803 0.049 0.000 1.049 49 Q CB 0.596 29.366 28.738 0.053 0.000 1.168 49 Q HN 0.725 nan 8.270 nan 0.000 0.483 50 D N -0.899 119.519 120.400 0.030 0.000 2.382 50 D HA 0.054 4.694 4.640 -0.000 0.000 0.240 50 D C -1.756 174.560 176.300 0.027 0.000 1.146 50 D CA -1.324 52.690 54.000 0.023 0.000 0.897 50 D CB 0.837 41.646 40.800 0.014 0.000 1.197 50 D HN -0.226 nan 8.370 nan 0.000 0.432 51 P HA -0.217 nan 4.420 nan 0.000 0.216 51 P C 1.185 178.503 177.300 0.031 0.000 1.150 51 P CA 2.005 65.122 63.100 0.027 0.000 0.843 51 P CB -0.032 31.681 31.700 0.021 0.000 0.787 52 A N -1.270 121.565 122.820 0.025 0.000 1.902 52 A HA -0.195 4.124 4.320 -0.000 0.000 0.217 52 A C 2.226 179.840 177.584 0.051 0.000 1.181 52 A CA 1.989 54.044 52.037 0.030 0.000 0.623 52 A CB -1.350 17.658 19.000 0.014 0.000 0.818 52 A HN 0.115 nan 8.150 nan 0.000 0.443 53 M N -0.301 119.320 119.600 0.035 0.000 2.200 53 M HA -0.101 4.379 4.480 -0.000 0.000 0.265 53 M C 2.100 178.455 176.300 0.093 0.000 1.066 53 M CA 1.538 56.862 55.300 0.040 0.000 1.127 53 M CB -0.427 32.173 32.600 0.001 0.000 1.379 53 M HN 0.510 nan 8.290 nan 0.000 0.420 54 Q N -0.671 119.173 119.800 0.072 0.000 2.170 54 Q HA -0.234 4.106 4.340 -0.000 0.000 0.203 54 Q C 1.995 178.041 176.000 0.076 0.000 0.976 54 Q CA 1.477 57.325 55.803 0.076 0.000 0.858 54 Q CB -0.227 28.546 28.738 0.059 0.000 0.907 54 Q HN 0.327 nan 8.270 nan 0.000 0.433 55 K N 0.869 121.310 120.400 0.068 0.000 2.031 55 K HA -0.140 4.179 4.320 -0.000 0.000 0.205 55 K C 1.570 178.187 176.600 0.029 0.000 1.049 55 K CA 1.042 57.354 56.287 0.042 0.000 0.939 55 K CB -0.534 31.984 32.500 0.029 0.000 0.717 55 K HN 0.141 nan 8.250 nan 0.000 0.438 56 F N 1.331 121.218 119.950 -0.104 0.000 2.065 56 F HA -0.252 4.274 4.527 -0.001 0.000 0.298 56 F C 2.420 178.106 175.800 -0.190 0.000 1.112 56 F CA 2.167 60.048 58.000 -0.197 0.000 1.212 56 F CB -0.202 38.675 39.000 -0.204 0.000 0.975 56 F HN 0.034 nan 8.300 nan 0.000 0.476 57 R N 0.281 120.911 120.500 0.215 0.000 2.062 57 R HA -0.165 4.174 4.340 -0.000 0.000 0.231 57 R C 1.893 178.221 176.300 0.047 0.000 1.136 57 R CA 2.056 58.236 56.100 0.134 0.000 0.948 57 R CB -0.560 29.829 30.300 0.148 0.000 0.845 57 R HN 0.248 nan 8.270 nan 0.000 0.430 58 D N 0.401 120.834 120.400 0.054 0.000 2.218 58 D HA -0.125 4.514 4.640 -0.000 0.000 0.204 58 D C 1.463 177.812 176.300 0.081 0.000 0.976 58 D CA 0.747 54.788 54.000 0.068 0.000 0.853 58 D CB -0.377 40.461 40.800 0.063 0.000 0.939 58 D HN 0.246 nan 8.370 nan 0.000 0.481 59 N N 0.729 119.440 118.700 0.018 0.000 2.061 59 N HA -0.166 4.574 4.740 -0.000 0.000 0.193 59 N C 1.171 176.803 175.510 0.204 0.000 1.030 59 N CA 0.874 53.964 53.050 0.067 0.000 0.856 59 N CB 0.071 38.528 38.487 -0.051 0.000 1.023 59 N HN 0.064 nan 8.380 nan 0.000 0.424 60 R N -1.626 118.947 120.500 0.120 0.000 1.732 60 R HA -0.230 4.110 4.340 -0.000 0.000 0.091 60 R C 0.191 176.567 176.300 0.127 0.000 0.933 60 R CA 1.222 57.382 56.100 0.101 0.000 1.938 60 R CB -1.758 28.584 30.300 0.070 0.000 0.530 60 R HN 0.369 nan 8.270 nan 0.000 0.704 61 L N 1.228 122.544 121.223 0.155 0.000 2.280 61 L HA 0.693 5.032 4.340 -0.000 0.000 0.287 61 L C 0.364 177.081 176.870 -0.255 0.000 1.023 61 L CA 0.385 55.228 54.840 0.005 0.000 0.819 61 L CB 1.506 43.604 42.059 0.065 0.000 1.212 61 L HN 0.378 nan 8.230 nan 0.000 0.420 62 G N 3.111 111.540 108.800 -0.619 0.000 2.714 62 G HA2 0.839 4.799 3.960 -0.000 0.000 0.292 62 G HA3 0.839 4.799 3.960 -0.000 0.000 0.292 62 G C -1.729 172.863 174.900 -0.513 0.000 1.308 62 G CA -0.350 44.067 45.100 -1.138 0.000 0.964 62 G HN 0.911 nan 8.290 nan 0.000 0.484 63 A N -0.616 121.935 122.820 -0.449 0.000 2.355 63 A HA 0.799 5.119 4.320 -0.000 0.000 0.324 63 A C -1.604 175.960 177.584 -0.034 0.000 1.117 63 A CA -0.650 51.350 52.037 -0.061 0.000 0.785 63 A CB 1.251 20.233 19.000 -0.031 0.000 1.254 63 A HN 0.611 nan 8.150 nan 0.000 0.453 64 F N 1.925 121.974 119.950 0.165 0.000 2.443 64 F HA 0.562 5.089 4.527 -0.000 0.000 0.335 64 F C -0.389 175.626 175.800 0.357 0.000 1.104 64 F CA -0.775 57.352 58.000 0.211 0.000 1.013 64 F CB 1.360 40.547 39.000 0.311 0.000 1.136 64 F HN 0.293 nan 8.300 nan 0.000 0.470 65 I N 5.417 126.364 120.570 0.628 0.000 2.355 65 I HA 0.203 4.373 4.170 -0.000 0.000 0.288 65 I C -0.496 175.962 176.117 0.567 0.000 0.999 65 I CA -0.477 61.176 61.300 0.589 0.000 1.163 65 I CB 1.112 39.427 38.000 0.525 0.000 1.316 65 I HN 0.524 nan 8.210 nan 0.000 0.454 66 H N 5.602 124.982 119.070 0.518 0.000 2.623 66 H HA 0.192 4.748 4.556 -0.000 0.000 0.299 66 H C -1.362 174.384 175.328 0.697 0.000 1.052 66 H CA -0.258 56.078 56.048 0.480 0.000 1.231 66 H CB 1.569 31.529 29.762 0.329 0.000 1.389 66 H HN 0.539 nan 8.280 nan 0.000 0.469 67 W N 3.256 124.840 121.300 0.475 0.000 2.900 67 W HA 0.485 5.144 4.660 -0.001 0.000 0.336 67 W C -0.798 175.774 176.519 0.087 0.000 1.064 67 W CA -0.638 56.925 57.345 0.364 0.000 1.237 67 W CB 1.657 31.381 29.460 0.440 0.000 1.391 67 W HN 0.753 nan 8.180 nan 0.000 0.468 68 G N 2.758 111.268 108.800 -0.484 0.000 2.490 68 G HA2 0.197 4.156 3.960 -0.000 0.000 0.308 68 G HA3 0.197 4.156 3.960 -0.000 0.000 0.308 68 G C -0.174 174.188 174.900 -0.896 0.000 1.286 68 G CA -0.699 43.915 45.100 -0.810 0.000 0.825 68 G HN 0.418 nan 8.290 nan 0.000 0.479 69 L N 0.063 120.834 121.223 -0.753 0.000 2.191 69 L HA -0.099 4.241 4.340 -0.000 0.000 0.212 69 L C 2.765 179.495 176.870 -0.235 0.000 1.103 69 L CA 1.654 56.161 54.840 -0.554 0.000 0.769 69 L CB -0.693 40.953 42.059 -0.688 0.000 0.908 69 L HN 0.708 nan 8.230 nan 0.000 0.438 70 Y N -0.759 119.700 120.300 0.266 0.000 2.298 70 Y HA -0.149 4.401 4.550 -0.000 0.000 0.287 70 Y C 2.463 178.570 175.900 0.344 0.000 1.164 70 Y CA 0.580 58.937 58.100 0.428 0.000 1.229 70 Y CB -1.330 37.389 38.460 0.431 0.000 0.977 70 Y HN 0.058 nan 8.280 nan 0.000 0.538 71 A N 0.946 123.946 122.820 0.300 0.000 2.067 71 A HA -0.047 4.273 4.320 -0.000 0.000 0.219 71 A C 2.136 179.867 177.584 0.245 0.000 1.158 71 A CA 1.551 53.831 52.037 0.406 0.000 0.661 71 A CB -1.019 18.230 19.000 0.416 0.000 0.801 71 A HN 0.587 nan 8.150 nan 0.000 0.452 72 I N 0.398 121.045 120.570 0.128 0.000 2.141 72 I HA -0.111 4.058 4.170 -0.000 0.000 0.236 72 I C -0.133 176.059 176.117 0.124 0.000 1.071 72 I CA 1.243 62.572 61.300 0.049 0.000 1.345 72 I CB -1.110 36.863 38.000 -0.045 0.000 1.066 72 I HN 0.226 nan 8.210 nan 0.000 0.406 73 P HA -0.059 nan 4.420 nan 0.000 0.219 73 P C 1.051 178.527 177.300 0.292 0.000 1.150 73 P CA 1.582 64.848 63.100 0.277 0.000 0.814 73 P CB -0.151 31.848 31.700 0.499 0.000 0.787 74 G N -0.324 108.689 108.800 0.354 0.000 2.295 74 G HA2 -0.064 3.896 3.960 -0.000 0.000 0.287 74 G HA3 -0.064 3.896 3.960 -0.000 0.000 0.287 74 G C 0.867 175.759 174.900 -0.013 0.000 1.055 74 G CA 0.497 45.789 45.100 0.320 0.000 0.922 74 G HN 0.709 nan 8.290 nan 0.000 0.503 75 G N -1.407 107.456 108.800 0.104 0.000 2.176 75 G HA2 -0.172 3.787 3.960 -0.000 0.000 0.232 75 G HA3 -0.172 3.787 3.960 -0.000 0.000 0.232 75 G C 0.064 175.120 174.900 0.261 0.000 0.986 75 G CA 1.025 46.129 45.100 0.007 0.000 0.643 75 G HN 1.426 nan 8.290 nan 0.000 0.522 76 E N -0.338 120.046 120.200 0.306 0.000 2.187 76 E HA 0.541 4.891 4.350 -0.000 0.000 0.268 76 E C -1.186 175.730 176.600 0.526 0.000 0.896 76 E CA -1.222 55.413 56.400 0.392 0.000 0.766 76 E CB 1.161 31.002 29.700 0.235 0.000 1.142 76 E HN 0.257 nan 8.360 nan 0.000 0.408 77 W N 4.851 126.344 121.300 0.321 0.000 2.900 77 W HA 0.229 4.888 4.660 -0.001 0.000 0.336 77 W C -0.628 176.038 176.519 0.245 0.000 1.064 77 W CA -0.529 56.971 57.345 0.260 0.000 1.237 77 W CB 1.146 30.757 29.460 0.252 0.000 1.391 77 W HN 0.829 nan 8.180 nan 0.000 0.468 78 N N 2.962 121.552 118.700 -0.184 0.000 2.727 78 N HA -0.209 4.531 4.740 -0.000 0.000 0.249 78 N C 0.735 176.273 175.510 0.047 0.000 1.048 78 N CA 1.705 54.706 53.050 -0.082 0.000 0.714 78 N CB -1.056 37.464 38.487 0.054 0.000 0.959 78 N HN 0.911 nan 8.380 nan 0.000 0.544 79 G N -0.606 108.222 108.800 0.046 0.000 2.168 79 G HA2 -0.390 3.569 3.960 -0.000 0.000 0.257 79 G HA3 -0.390 3.569 3.960 -0.000 0.000 0.257 79 G C 0.016 174.972 174.900 0.094 0.000 0.997 79 G CA 0.960 46.098 45.100 0.063 0.000 0.708 79 G HN 0.641 nan 8.290 nan 0.000 0.520 80 K N 0.252 120.751 120.400 0.165 0.000 2.358 80 K HA 0.613 4.932 4.320 -0.000 0.000 0.260 80 K C 0.137 176.849 176.600 0.186 0.000 0.956 80 K CA -0.785 55.563 56.287 0.101 0.000 0.834 80 K CB 1.694 34.190 32.500 -0.006 0.000 1.102 80 K HN 0.050 nan 8.250 nan 0.000 0.431 81 V N 5.686 125.665 119.914 0.108 0.000 2.488 81 V HA 0.186 4.306 4.120 -0.000 0.000 0.277 81 V C -0.604 175.575 176.094 0.141 0.000 1.046 81 V CA -0.252 62.171 62.300 0.206 0.000 0.986 81 V CB -0.024 31.906 31.823 0.178 0.000 0.989 81 V HN 0.637 nan 8.190 nan 0.000 0.475 82 Y N 2.349 122.792 120.300 0.237 0.000 2.342 82 Y HA 0.474 5.024 4.550 -0.000 0.000 0.334 82 Y C 1.446 177.478 175.900 0.220 0.000 1.067 82 Y CA -0.224 57.990 58.100 0.190 0.000 1.128 82 Y CB 1.694 40.300 38.460 0.243 0.000 1.200 82 Y HN 0.676 nan 8.280 nan 0.000 0.464 83 G N 1.887 110.773 108.800 0.143 0.000 2.572 83 G HA2 0.038 3.997 3.960 -0.000 0.000 0.216 83 G HA3 0.038 3.997 3.960 -0.000 0.000 0.216 83 G C 0.856 175.727 174.900 -0.049 0.000 1.133 83 G CA 0.365 45.479 45.100 0.024 0.000 0.791 83 G HN 0.871 nan 8.290 nan 0.000 0.538 84 G N -0.055 108.624 108.800 -0.202 0.000 2.699 84 G HA2 0.453 4.413 3.960 -0.000 0.000 0.246 84 G HA3 0.453 4.413 3.960 -0.000 0.000 0.246 84 G C 0.489 175.591 174.900 0.336 0.000 1.219 84 G CA 0.133 45.035 45.100 -0.330 0.000 0.866 84 G HN 0.614 nan 8.290 nan 0.000 0.572 85 A N -0.084 123.077 122.820 0.568 0.000 2.548 85 A HA 0.457 4.777 4.320 -0.000 0.000 0.247 85 A C 1.812 179.828 177.584 0.720 0.000 1.067 85 A CA 0.744 53.144 52.037 0.605 0.000 0.757 85 A CB 0.022 19.398 19.000 0.627 0.000 0.996 85 A HN 1.752 nan 8.150 nan 0.000 0.504 86 A N 2.362 125.512 122.820 0.549 0.000 1.978 86 A HA -0.147 4.173 4.320 -0.000 0.000 0.220 86 A C 1.892 179.652 177.584 0.294 0.000 1.170 86 A CA 1.701 54.019 52.037 0.468 0.000 0.636 86 A CB -0.324 18.929 19.000 0.422 0.000 0.810 86 A HN 0.955 nan 8.150 nan 0.000 0.448 87 E N -1.479 118.745 120.200 0.040 0.000 2.418 87 E HA -0.189 4.161 4.350 -0.000 0.000 0.197 87 E C 0.952 177.421 176.600 -0.218 0.000 1.026 87 E CA 0.638 56.729 56.400 -0.515 0.000 0.862 87 E CB -0.421 28.539 29.700 -1.233 0.000 0.799 87 E HN 0.824 nan 8.360 nan 0.000 0.518 88 W N 0.668 121.911 121.300 -0.094 0.000 3.316 88 W HA 0.254 4.914 4.660 -0.000 0.000 0.327 88 W C 1.589 177.593 176.519 -0.858 0.000 1.232 88 W CA -0.552 56.577 57.345 -0.360 0.000 1.805 88 W CB 0.131 29.266 29.460 -0.542 0.000 1.090 88 W HN 0.078 nan 8.180 nan 0.000 0.654 89 L N 1.536 122.595 121.223 -0.273 0.000 2.127 89 L HA -0.206 4.134 4.340 -0.000 0.000 0.211 89 L C 2.455 178.917 176.870 -0.681 0.000 1.089 89 L CA 1.909 56.581 54.840 -0.280 0.000 0.757 89 L CB -0.571 41.556 42.059 0.113 0.000 0.899 89 L HN -0.039 nan 8.230 nan 0.000 0.434 90 K N -1.327 118.402 120.400 -1.119 0.000 2.074 90 K HA -0.211 4.109 4.320 -0.000 0.000 0.209 90 K C 2.294 178.364 176.600 -0.883 0.000 1.048 90 K CA 1.689 57.214 56.287 -1.270 0.000 0.926 90 K CB -0.209 31.364 32.500 -1.545 0.000 0.713 90 K HN 0.436 nan 8.250 nan 0.000 0.444 91 S N -0.222 114.948 115.700 -0.885 0.000 2.345 91 S HA -0.102 4.368 4.470 -0.000 0.000 0.219 91 S C 1.645 176.038 174.600 -0.344 0.000 1.031 91 S CA 1.128 58.921 58.200 -0.678 0.000 0.984 91 S CB -0.359 62.478 63.200 -0.606 0.000 0.874 91 S HN 0.529 nan 8.310 nan 0.000 0.451 92 W N 1.411 122.600 121.300 -0.185 0.000 2.338 92 W HA -0.019 4.641 4.660 -0.000 0.000 0.304 92 W C 2.465 178.786 176.519 -0.329 0.000 1.212 92 W CA 0.359 57.589 57.345 -0.192 0.000 1.264 92 W CB -0.345 28.990 29.460 -0.208 0.000 1.142 92 W HN 0.336 nan 8.180 nan 0.000 0.512 93 A N 0.048 122.637 122.820 -0.384 0.000 2.251 93 A HA 0.087 4.407 4.320 -0.000 0.000 0.209 93 A C 0.882 178.391 177.584 -0.126 0.000 1.187 93 A CA 0.214 52.080 52.037 -0.285 0.000 0.823 93 A CB -0.328 18.415 19.000 -0.429 0.000 0.846 93 A HN 0.087 nan 8.150 nan 0.000 0.486 94 K N -0.647 119.646 120.400 -0.178 0.000 3.148 94 K HA -0.129 4.191 4.320 -0.000 0.000 0.267 94 K C -0.379 176.114 176.600 -0.177 0.000 0.996 94 K CA 0.698 56.888 56.287 -0.161 0.000 0.737 94 K CB -2.837 29.638 32.500 -0.042 0.000 1.308 94 K HN 0.303 nan 8.250 nan 0.000 0.470 95 V N 1.301 121.025 119.914 -0.317 0.000 2.498 95 V HA 0.189 4.308 4.120 -0.000 0.000 0.279 95 V C -1.588 174.405 176.094 -0.169 0.000 1.048 95 V CA -1.559 60.594 62.300 -0.245 0.000 0.967 95 V CB 1.101 32.647 31.823 -0.461 0.000 0.988 95 V HN 0.123 nan 8.190 nan 0.000 0.473 96 P HA 0.164 nan 4.420 nan 0.000 0.269 96 P C 0.623 177.929 177.300 0.009 0.000 1.209 96 P CA -0.079 63.007 63.100 -0.024 0.000 0.776 96 P CB 0.799 32.518 31.700 0.031 0.000 0.876 97 A N 2.786 125.599 122.820 -0.011 0.000 1.940 97 A HA -0.248 4.072 4.320 -0.000 0.000 0.219 97 A C 1.523 179.129 177.584 0.037 0.000 1.176 97 A CA 2.280 54.324 52.037 0.012 0.000 0.631 97 A CB -1.524 17.469 19.000 -0.012 0.000 0.814 97 A HN 0.577 nan 8.150 nan 0.000 0.446 98 D N -0.647 119.784 120.400 0.052 0.000 2.092 98 D HA -0.185 4.454 4.640 -0.000 0.000 0.193 98 D C 1.943 178.302 176.300 0.099 0.000 0.994 98 D CA 1.584 55.630 54.000 0.076 0.000 0.828 98 D CB -0.232 40.618 40.800 0.082 0.000 0.963 98 D HN 0.716 nan 8.370 nan 0.000 0.450 99 E N -0.442 119.836 120.200 0.130 0.000 2.107 99 E HA -0.153 4.197 4.350 -0.000 0.000 0.191 99 E C 1.767 178.501 176.600 0.222 0.000 0.982 99 E CA 0.475 56.986 56.400 0.186 0.000 0.809 99 E CB -0.098 29.749 29.700 0.245 0.000 0.756 99 E HN 0.472 nan 8.360 nan 0.000 0.459 100 W N 1.172 122.465 121.300 -0.012 0.000 2.355 100 W HA -0.184 4.475 4.660 -0.000 0.000 0.309 100 W C 1.515 178.002 176.519 -0.054 0.000 1.206 100 W CA 0.980 58.276 57.345 -0.083 0.000 1.284 100 W CB -0.163 29.184 29.460 -0.188 0.000 1.145 100 W HN 0.095 nan 8.180 nan 0.000 0.502 101 L N 0.945 122.169 121.223 0.002 0.000 2.465 101 L HA -0.132 4.207 4.340 -0.000 0.000 0.224 101 L C 2.252 179.066 176.870 -0.092 0.000 1.145 101 L CA 0.886 55.648 54.840 -0.130 0.000 0.834 101 L CB -0.607 41.297 42.059 -0.259 0.000 0.944 101 L HN -0.147 nan 8.230 nan 0.000 0.451 102 K N 0.233 120.610 120.400 -0.038 0.000 2.360 102 K HA -0.093 4.227 4.320 -0.000 0.000 0.201 102 K C 1.896 178.440 176.600 -0.093 0.000 1.046 102 K CA 0.786 57.061 56.287 -0.021 0.000 0.945 102 K CB -0.117 32.400 32.500 0.028 0.000 0.750 102 K HN 0.327 nan 8.250 nan 0.000 0.464 103 L N 0.457 121.554 121.223 -0.211 0.000 2.261 103 L HA -0.187 4.152 4.340 -0.000 0.000 0.216 103 L C 2.246 178.967 176.870 -0.248 0.000 1.114 103 L CA 0.928 55.603 54.840 -0.275 0.000 0.777 103 L CB -0.430 41.317 42.059 -0.520 0.000 0.910 103 L HN 0.279 nan 8.230 nan 0.000 0.440 104 M N -0.423 119.017 119.600 -0.266 0.000 2.144 104 M HA -0.254 4.226 4.480 -0.000 0.000 0.260 104 M C 1.471 177.746 176.300 -0.041 0.000 1.067 104 M CA 1.587 56.764 55.300 -0.205 0.000 1.095 104 M CB -0.465 32.068 32.600 -0.111 0.000 1.365 104 M HN 0.203 nan 8.290 nan 0.000 0.406 105 D N 0.063 120.443 120.400 -0.034 0.000 2.351 105 D HA -0.137 4.503 4.640 -0.000 0.000 0.216 105 D C 1.439 177.734 176.300 -0.008 0.000 0.968 105 D CA 1.070 55.067 54.000 -0.005 0.000 0.899 105 D CB -0.157 40.637 40.800 -0.010 0.000 0.907 105 D HN 0.560 nan 8.370 nan 0.000 0.514 106 Q N -1.173 118.610 119.800 -0.028 0.000 2.247 106 Q HA 0.037 4.377 4.340 -0.000 0.000 0.211 106 Q C 0.331 176.307 176.000 -0.040 0.000 0.861 106 Q CA -0.394 55.383 55.803 -0.043 0.000 0.949 106 Q CB 0.755 29.448 28.738 -0.074 0.000 1.115 106 Q HN 0.319 nan 8.270 nan 0.000 0.507 107 W N 2.507 123.684 121.300 -0.204 0.000 2.581 107 W HA 0.188 4.848 4.660 -0.001 0.000 0.359 107 W C -0.588 175.847 176.519 -0.141 0.000 1.167 107 W CA 0.342 57.540 57.345 -0.246 0.000 1.517 107 W CB 0.206 29.471 29.460 -0.325 0.000 1.519 107 W HN 0.032 nan 8.180 nan 0.000 0.431 108 N N 7.304 125.698 118.700 -0.509 0.000 2.700 108 N HA 0.171 4.911 4.740 -0.000 0.000 0.242 108 N C -2.799 172.420 175.510 -0.485 0.000 1.541 108 N CA -1.245 51.612 53.050 -0.321 0.000 0.764 108 N CB 0.864 39.308 38.487 -0.072 0.000 1.319 108 N HN 0.037 nan 8.380 nan 0.000 0.518 109 P HA 0.123 nan 4.420 nan 0.000 0.256 109 P C 0.702 177.798 177.300 -0.340 0.000 1.688 109 P CA -0.040 62.672 63.100 -0.646 0.000 1.162 109 P CB 0.559 31.831 31.700 -0.713 0.000 1.870 110 T N 1.630 116.116 114.554 -0.113 0.000 2.881 110 T HA -0.095 4.254 4.350 -0.000 0.000 0.270 110 T C 1.349 176.106 174.700 0.095 0.000 1.068 110 T CA 1.437 63.576 62.100 0.065 0.000 1.131 110 T CB -0.093 68.795 68.868 0.033 0.000 0.871 110 T HN 0.342 nan 8.240 nan 0.000 0.479 111 K N -0.085 120.349 120.400 0.057 0.000 2.404 111 K HA 0.163 4.483 4.320 -0.000 0.000 0.194 111 K C 0.199 176.868 176.600 0.114 0.000 1.023 111 K CA -0.417 55.913 56.287 0.072 0.000 1.094 111 K CB 0.110 32.635 32.500 0.042 0.000 0.841 111 K HN 0.281 nan 8.250 nan 0.000 0.523 112 F N 2.689 122.621 119.950 -0.030 0.000 2.608 112 F HA -0.031 4.495 4.527 -0.001 0.000 0.380 112 F C -0.076 175.675 175.800 -0.082 0.000 1.083 112 F CA 0.000 57.941 58.000 -0.099 0.000 1.266 112 F CB 0.408 39.319 39.000 -0.148 0.000 1.076 112 F HN -0.066 nan 8.300 nan 0.000 0.574 113 D N 4.985 124.798 120.400 -0.979 0.000 2.478 113 D HA 0.323 4.963 4.640 -0.000 0.000 0.240 113 D C 0.354 176.009 176.300 -1.075 0.000 1.364 113 D CA 0.048 53.559 54.000 -0.815 0.000 0.987 113 D CB 1.529 42.156 40.800 -0.289 0.000 1.328 113 D HN 0.650 nan 8.370 nan 0.000 0.584 114 A N 4.235 126.297 122.820 -1.264 0.000 1.940 114 A HA -0.186 4.133 4.320 -0.000 0.000 0.219 114 A C 1.864 179.190 177.584 -0.431 0.000 1.176 114 A CA 1.351 52.862 52.037 -0.877 0.000 0.631 114 A CB -0.174 18.533 19.000 -0.488 0.000 0.814 114 A HN 0.590 nan 8.150 nan 0.000 0.446 115 K N -0.129 120.088 120.400 -0.304 0.000 2.097 115 K HA -0.136 4.183 4.320 -0.000 0.000 0.206 115 K C 2.003 178.542 176.600 -0.102 0.000 1.049 115 K CA 1.609 57.793 56.287 -0.170 0.000 0.933 115 K CB -0.158 32.270 32.500 -0.121 0.000 0.717 115 K HN 0.451 nan 8.250 nan 0.000 0.442 116 K N -0.328 120.029 120.400 -0.072 0.000 2.097 116 K HA -0.142 4.178 4.320 -0.000 0.000 0.205 116 K C 1.905 178.582 176.600 0.128 0.000 1.050 116 K CA 1.269 57.575 56.287 0.032 0.000 0.938 116 K CB -0.095 32.450 32.500 0.076 0.000 0.718 116 K HN 0.180 nan 8.250 nan 0.000 0.442 117 W N 0.994 122.192 121.300 -0.169 0.000 2.358 117 W HA -0.091 4.569 4.660 0.000 0.000 0.303 117 W C 2.474 178.910 176.519 -0.139 0.000 1.208 117 W CA 1.080 58.369 57.345 -0.093 0.000 1.274 117 W CB -0.925 28.506 29.460 -0.048 0.000 1.138 117 W HN 0.113 nan 8.180 nan 0.000 0.515 118 A N -0.037 122.760 122.820 -0.039 0.000 1.930 118 A HA -0.153 4.166 4.320 -0.000 0.000 0.217 118 A C 2.099 179.706 177.584 0.039 0.000 1.175 118 A CA 1.420 53.443 52.037 -0.024 0.000 0.627 118 A CB -0.509 18.390 19.000 -0.168 0.000 0.815 118 A HN 0.049 nan 8.150 nan 0.000 0.443 119 K N -0.733 119.659 120.400 -0.013 0.000 2.097 119 K HA -0.119 4.201 4.320 -0.000 0.000 0.206 119 K C 2.047 178.612 176.600 -0.060 0.000 1.049 119 K CA 1.501 57.771 56.287 -0.028 0.000 0.933 119 K CB -0.463 32.017 32.500 -0.034 0.000 0.717 119 K HN 0.676 nan 8.250 nan 0.000 0.442 120 M N 0.407 119.942 119.600 -0.108 0.000 2.086 120 M HA -0.181 4.299 4.480 -0.000 0.000 0.261 120 M C 2.098 178.265 176.300 -0.222 0.000 1.067 120 M CA 1.866 57.030 55.300 -0.227 0.000 1.116 120 M CB -0.160 32.171 32.600 -0.448 0.000 1.348 120 M HN 0.100 nan 8.290 nan 0.000 0.407 121 A N 0.569 123.295 122.820 -0.157 0.000 1.902 121 A HA -0.249 4.071 4.320 -0.000 0.000 0.217 121 A C 2.057 179.605 177.584 -0.060 0.000 1.181 121 A CA 2.235 54.202 52.037 -0.116 0.000 0.623 121 A CB -0.734 18.281 19.000 0.023 0.000 0.818 121 A HN 0.640 nan 8.150 nan 0.000 0.443 122 K N 0.084 120.472 120.400 -0.020 0.000 2.057 122 K HA -0.159 4.161 4.320 -0.000 0.000 0.207 122 K C 1.804 178.390 176.600 -0.025 0.000 1.049 122 K CA 1.858 58.135 56.287 -0.017 0.000 0.931 122 K CB -0.250 32.246 32.500 -0.007 0.000 0.714 122 K HN 0.577 nan 8.250 nan 0.000 0.440 123 E N 0.095 120.273 120.200 -0.037 0.000 2.150 123 E HA -0.171 4.179 4.350 -0.000 0.000 0.193 123 E C 1.920 178.515 176.600 -0.009 0.000 0.985 123 E CA 1.253 57.637 56.400 -0.027 0.000 0.814 123 E CB -0.096 29.579 29.700 -0.041 0.000 0.752 123 E HN 0.422 nan 8.360 nan 0.000 0.466 124 M N -0.493 119.090 119.600 -0.029 0.000 2.374 124 M HA -0.059 4.421 4.480 -0.000 0.000 0.264 124 M C 1.053 177.393 176.300 0.066 0.000 1.067 124 M CA 1.681 56.986 55.300 0.009 0.000 1.103 124 M CB 0.247 32.828 32.600 -0.032 0.000 1.402 124 M HN 0.250 nan 8.290 nan 0.000 0.444 125 G N 0.839 109.676 108.800 0.061 0.000 2.141 125 G HA2 -0.233 3.726 3.960 -0.000 0.000 0.231 125 G HA3 -0.233 3.726 3.960 -0.000 0.000 0.231 125 G C 0.175 175.164 174.900 0.149 0.000 0.984 125 G CA 0.428 45.614 45.100 0.143 0.000 0.660 125 G HN 0.680 nan 8.290 nan 0.000 0.525 126 T N -1.554 113.019 114.554 0.031 0.000 2.919 126 T HA 0.611 4.961 4.350 -0.000 0.000 0.302 126 T C 1.054 175.722 174.700 -0.053 0.000 1.031 126 T CA 0.110 62.187 62.100 -0.038 0.000 1.127 126 T CB 1.831 70.608 68.868 -0.151 0.000 0.952 126 T HN 0.026 nan 8.240 nan 0.000 0.540 127 K N 1.336 121.717 120.400 -0.032 0.000 2.354 127 K HA 0.176 4.496 4.320 -0.000 0.000 0.194 127 K C -0.159 176.462 176.600 0.035 0.000 1.038 127 K CA 0.235 56.518 56.287 -0.006 0.000 1.052 127 K CB 0.130 32.649 32.500 0.030 0.000 0.861 127 K HN 0.923 nan 8.250 nan 0.000 0.535 128 Y N -3.325 116.812 120.300 -0.271 0.000 2.609 128 Y HA 0.618 5.167 4.550 -0.001 0.000 0.336 128 Y C -1.027 174.589 175.900 -0.473 0.000 1.129 128 Y CA -1.505 56.341 58.100 -0.423 0.000 1.040 128 Y CB 1.188 39.259 38.460 -0.648 0.000 1.310 128 Y HN -0.334 nan 8.280 nan 0.000 0.460 129 V N 2.281 121.913 119.914 -0.471 0.000 2.638 129 V HA 0.445 4.564 4.120 -0.000 0.000 0.306 129 V C -0.941 174.926 176.094 -0.378 0.000 1.052 129 V CA -1.280 60.698 62.300 -0.537 0.000 0.885 129 V CB 1.973 33.307 31.823 -0.814 0.000 0.999 129 V HN 0.742 nan 8.190 nan 0.000 0.424 130 K N 5.251 125.408 120.400 -0.404 0.000 2.213 130 K HA 0.730 5.050 4.320 -0.000 0.000 0.270 130 K C -1.181 175.311 176.600 -0.179 0.000 1.002 130 K CA -0.409 55.652 56.287 -0.377 0.000 0.868 130 K CB 2.021 33.944 32.500 -0.962 0.000 1.093 130 K HN 0.508 nan 8.250 nan 0.000 0.454 131 I N 1.982 122.617 120.570 0.110 0.000 2.465 131 I HA 0.113 4.283 4.170 -0.000 0.000 0.291 131 I C 0.377 176.667 176.117 0.289 0.000 1.014 131 I CA -0.998 60.457 61.300 0.259 0.000 1.093 131 I CB 2.101 40.290 38.000 0.315 0.000 1.267 131 I HN 0.610 nan 8.210 nan 0.000 0.431 132 T N 0.318 115.010 114.554 0.230 0.000 2.754 132 T HA 0.039 4.389 4.350 -0.000 0.000 0.282 132 T C 1.250 176.079 174.700 0.216 0.000 0.923 132 T CA -0.258 61.929 62.100 0.145 0.000 1.164 132 T CB 0.238 69.040 68.868 -0.110 0.000 0.873 132 T HN 0.860 nan 8.240 nan 0.000 0.537 133 T N 0.147 114.842 114.554 0.235 0.000 2.942 133 T HA 0.081 4.431 4.350 -0.000 0.000 0.265 133 T C 0.551 175.437 174.700 0.310 0.000 1.062 133 T CA 0.340 62.529 62.100 0.147 0.000 1.139 133 T CB -0.051 68.743 68.868 -0.125 0.000 0.883 133 T HN 0.708 nan 8.240 nan 0.000 0.468 134 K N 0.044 120.591 120.400 0.246 0.000 2.587 134 K HA 0.315 4.634 4.320 -0.000 0.000 0.256 134 K C -1.558 175.099 176.600 0.095 0.000 0.974 134 K CA -0.628 55.716 56.287 0.095 0.000 0.855 134 K CB 1.528 34.025 32.500 -0.005 0.000 1.292 134 K HN 0.313 nan 8.250 nan 0.000 0.444 135 H N 0.854 119.940 119.070 0.026 0.000 2.584 135 H HA 0.295 4.850 4.556 -0.000 0.000 0.299 135 H C 0.999 176.154 175.328 -0.290 0.000 1.548 135 H CA 0.550 56.559 56.048 -0.066 0.000 1.544 135 H CB 0.739 30.482 29.762 -0.032 0.000 1.732 135 H HN 0.712 nan 8.280 nan 0.000 0.813 136 H N -0.893 117.850 119.070 -0.544 0.000 2.421 136 H HA -0.122 4.434 4.556 -0.000 0.000 0.298 136 H C 1.760 176.476 175.328 -1.019 0.000 1.087 136 H CA 1.137 56.480 56.048 -1.175 0.000 1.330 136 H CB 0.218 28.686 29.762 -2.156 0.000 1.388 136 H HN 0.691 nan 8.280 nan 0.000 0.526 137 E N 0.509 120.499 120.200 -0.350 0.000 2.209 137 E HA -0.137 4.213 4.350 -0.000 0.000 0.196 137 E C 1.701 178.338 176.600 0.062 0.000 0.993 137 E CA 0.804 57.231 56.400 0.044 0.000 0.819 137 E CB -0.087 29.817 29.700 0.339 0.000 0.745 137 E HN 0.524 nan 8.360 nan 0.000 0.477 138 G N 0.802 109.604 108.800 0.004 0.000 2.175 138 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.244 138 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.244 138 G C -0.073 174.886 174.900 0.098 0.000 0.982 138 G CA 0.025 45.145 45.100 0.034 0.000 0.641 138 G HN 0.386 nan 8.290 nan 0.000 0.527 139 F N 2.693 122.611 119.950 -0.054 0.000 2.504 139 F HA 0.549 5.076 4.527 -0.000 0.000 0.369 139 F C 0.785 176.466 175.800 -0.198 0.000 1.082 139 F CA -0.885 57.035 58.000 -0.133 0.000 1.216 139 F CB 0.366 39.232 39.000 -0.224 0.000 1.108 139 F HN 0.195 nan 8.300 nan 0.000 0.554 140 C N 8.014 126.762 119.300 -0.921 0.000 2.330 140 C HA 0.294 4.754 4.460 -0.000 0.000 0.344 140 C C 1.638 175.988 174.990 -1.066 0.000 1.273 140 C CA -0.844 57.626 59.018 -0.913 0.000 1.879 140 C CB 0.450 27.434 27.740 -1.260 0.000 2.376 140 C HN 0.932 nan 8.230 nan 0.000 0.534 141 L N 1.624 122.556 121.223 -0.485 0.000 2.599 141 L HA 0.099 4.438 4.340 -0.000 0.000 0.230 141 L C 0.476 177.308 176.870 -0.064 0.000 1.141 141 L CA 0.449 55.083 54.840 -0.343 0.000 0.877 141 L CB -0.277 41.722 42.059 -0.100 0.000 1.009 141 L HN 0.846 nan 8.230 nan 0.000 0.447 142 W N -0.587 120.566 121.300 -0.245 0.000 2.719 142 W HA 0.469 5.128 4.660 -0.001 0.000 0.352 142 W C -2.544 173.922 176.519 -0.089 0.000 1.085 142 W CA -2.451 54.843 57.345 -0.086 0.000 1.187 142 W CB 0.357 29.854 29.460 0.061 0.000 1.417 142 W HN -0.325 nan 8.180 nan 0.000 0.557 143 P HA 0.010 nan 4.420 nan 0.000 0.237 143 P C 0.070 177.184 177.300 -0.310 0.000 1.788 143 P CA 0.225 63.189 63.100 -0.226 0.000 1.061 143 P CB 0.401 32.072 31.700 -0.048 0.000 1.967 144 S N 2.256 117.519 115.700 -0.729 0.000 2.552 144 S HA -0.006 4.464 4.470 -0.000 0.000 0.289 144 S C 1.461 175.916 174.600 -0.241 0.000 1.304 144 S CA -0.310 57.609 58.200 -0.469 0.000 1.063 144 S CB 0.344 63.154 63.200 -0.649 0.000 0.848 144 S HN 0.404 nan 8.310 nan 0.000 0.499 145 K N 3.556 123.820 120.400 -0.226 0.000 2.487 145 K HA 0.001 4.321 4.320 -0.000 0.000 0.192 145 K C 0.168 176.514 176.600 -0.422 0.000 1.027 145 K CA 0.868 56.938 56.287 -0.361 0.000 1.054 145 K CB -0.124 32.114 32.500 -0.436 0.000 0.824 145 K HN 0.697 nan 8.250 nan 0.000 0.510 146 Y N 1.059 121.358 120.300 -0.001 0.000 2.457 146 Y HA 0.197 4.747 4.550 -0.000 0.000 0.263 146 Y C 0.504 176.506 175.900 0.171 0.000 1.164 146 Y CA -0.130 58.023 58.100 0.088 0.000 1.274 146 Y CB 1.045 39.545 38.460 0.067 0.000 1.097 146 Y HN 0.067 nan 8.280 nan 0.000 0.523 147 T N -0.711 113.922 114.554 0.132 0.000 2.885 147 T HA 0.228 4.578 4.350 -0.000 0.000 0.322 147 T C 0.268 174.889 174.700 -0.131 0.000 1.387 147 T CA -0.789 61.348 62.100 0.062 0.000 1.041 147 T CB 1.226 70.222 68.868 0.212 0.000 1.287 147 T HN 0.245 nan 8.240 nan 0.000 0.491 148 K N 1.420 121.643 120.400 -0.295 0.000 2.418 148 K HA 0.081 4.400 4.320 -0.000 0.000 0.195 148 K C -0.282 176.115 176.600 -0.338 0.000 1.035 148 K CA 0.532 56.602 56.287 -0.362 0.000 1.003 148 K CB -0.133 32.107 32.500 -0.433 0.000 0.793 148 K HN 0.493 nan 8.250 nan 0.000 0.494 149 Y N 3.265 123.557 120.300 -0.013 0.000 2.667 149 Y HA 0.146 4.696 4.550 -0.000 0.000 0.340 149 Y C 0.329 176.178 175.900 -0.085 0.000 1.303 149 Y CA -0.309 57.813 58.100 0.037 0.000 1.769 149 Y CB -0.419 38.096 38.460 0.092 0.000 1.804 149 Y HN 0.142 nan 8.280 nan 0.000 0.451 150 T N -4.264 110.250 114.554 -0.066 0.000 2.865 150 T HA 0.360 4.710 4.350 -0.000 0.000 0.294 150 T C 0.998 175.540 174.700 -0.264 0.000 1.119 150 T CA -0.387 61.460 62.100 -0.422 0.000 1.007 150 T CB 0.994 69.589 68.868 -0.455 0.000 1.225 150 T HN 0.125 nan 8.240 nan 0.000 0.515 151 V N -0.323 119.295 119.914 -0.494 0.000 2.546 151 V HA -0.029 4.091 4.120 -0.000 0.000 0.254 151 V C 2.881 178.968 176.094 -0.012 0.000 1.076 151 V CA 2.016 64.205 62.300 -0.186 0.000 1.087 151 V CB -2.085 29.627 31.823 -0.186 0.000 0.674 151 V HN 1.068 nan 8.190 nan 0.000 0.470 152 A N 0.878 123.654 122.820 -0.073 0.000 1.972 152 A HA -0.116 4.204 4.320 -0.000 0.000 0.219 152 A C 1.688 179.272 177.584 -0.001 0.000 1.169 152 A CA 1.822 53.839 52.037 -0.033 0.000 0.635 152 A CB -0.665 18.292 19.000 -0.072 0.000 0.810 152 A HN 0.646 nan 8.150 nan 0.000 0.446 153 N N 0.693 119.397 118.700 0.006 0.000 2.451 153 N HA 0.106 4.846 4.740 -0.000 0.000 0.264 153 N C -0.287 175.264 175.510 0.069 0.000 1.167 153 N CA 0.732 53.796 53.050 0.023 0.000 0.898 153 N CB 0.416 38.897 38.487 -0.010 0.000 1.176 153 N HN 0.627 nan 8.380 nan 0.000 0.507 154 T N -4.082 110.539 114.554 0.111 0.000 2.916 154 T HA 0.443 4.793 4.350 -0.000 0.000 0.292 154 T C -2.186 172.610 174.700 0.161 0.000 1.055 154 T CA -1.867 60.333 62.100 0.166 0.000 1.009 154 T CB 2.672 71.729 68.868 0.315 0.000 1.118 154 T HN -0.314 nan 8.240 nan 0.000 0.497 155 P HA -0.078 nan 4.420 nan 0.000 0.218 155 P C 0.708 178.101 177.300 0.155 0.000 1.146 155 P CA 0.812 63.980 63.100 0.115 0.000 0.813 155 P CB -0.110 31.642 31.700 0.087 0.000 0.778 156 Y N 0.451 120.803 120.300 0.087 0.000 2.286 156 Y HA -0.116 4.434 4.550 0.000 0.000 0.293 156 Y C 1.611 177.559 175.900 0.080 0.000 1.124 156 Y CA 1.451 59.596 58.100 0.074 0.000 1.178 156 Y CB -0.102 38.408 38.460 0.083 0.000 1.010 156 Y HN -0.193 nan 8.280 nan 0.000 0.536 157 K N -1.285 119.211 120.400 0.160 0.000 3.517 157 K HA -0.301 4.019 4.320 -0.000 0.000 0.320 157 K C 0.472 177.098 176.600 0.043 0.000 0.769 157 K CA 1.666 57.986 56.287 0.055 0.000 1.397 157 K CB -1.101 31.389 32.500 -0.017 0.000 1.376 157 K HN 0.212 nan 8.250 nan 0.000 0.456 158 R N 1.697 122.212 120.500 0.025 0.000 2.641 158 R HA 0.044 4.384 4.340 -0.000 0.000 0.269 158 R C 0.062 176.438 176.300 0.126 0.000 1.074 158 R CA -0.210 55.913 56.100 0.038 0.000 1.133 158 R CB 0.362 30.635 30.300 -0.046 0.000 1.029 158 R HN 0.066 nan 8.270 nan 0.000 0.488 159 D N 3.444 123.914 120.400 0.117 0.000 2.498 159 D HA -0.013 4.627 4.640 -0.000 0.000 0.229 159 D C 1.345 177.736 176.300 0.153 0.000 1.188 159 D CA -0.104 53.981 54.000 0.142 0.000 1.028 159 D CB 0.202 41.117 40.800 0.191 0.000 1.087 159 D HN 0.343 nan 8.370 nan 0.000 0.510 160 I N 2.729 123.366 120.570 0.111 0.000 2.145 160 I HA -0.293 3.876 4.170 -0.000 0.000 0.244 160 I C 2.175 178.350 176.117 0.096 0.000 1.075 160 I CA 0.774 62.103 61.300 0.049 0.000 1.332 160 I CB -0.916 37.036 38.000 -0.080 0.000 1.033 160 I HN 0.409 nan 8.210 nan 0.000 0.410 161 L N 1.439 122.691 121.223 0.049 0.000 2.012 161 L HA -0.099 4.241 4.340 -0.000 0.000 0.210 161 L C 2.474 179.272 176.870 -0.121 0.000 1.073 161 L CA 2.343 57.145 54.840 -0.063 0.000 0.748 161 L CB -1.298 40.622 42.059 -0.231 0.000 0.891 161 L HN 0.237 nan 8.230 nan 0.000 0.431 162 G N -1.356 107.422 108.800 -0.036 0.000 2.422 162 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.218 162 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.218 162 G C 1.435 176.425 174.900 0.150 0.000 1.146 162 G CA 0.819 46.003 45.100 0.139 0.000 0.769 162 G HN 0.550 nan 8.290 nan 0.000 0.547 163 E N -0.017 120.279 120.200 0.160 0.000 2.072 163 E HA -0.023 4.327 4.350 -0.000 0.000 0.191 163 E C 2.578 179.233 176.600 0.093 0.000 0.985 163 E CA 0.467 56.957 56.400 0.150 0.000 0.801 163 E CB -0.161 29.688 29.700 0.248 0.000 0.750 163 E HN 0.399 nan 8.360 nan 0.000 0.452 164 L N 0.525 121.832 121.223 0.139 0.000 2.027 164 L HA -0.166 4.173 4.340 -0.000 0.000 0.206 164 L C 2.522 179.495 176.870 0.172 0.000 1.074 164 L CA 0.657 55.555 54.840 0.098 0.000 0.745 164 L CB -0.467 41.780 42.059 0.313 0.000 0.898 164 L HN 0.034 nan 8.230 nan 0.000 0.433 165 V N 0.406 120.441 119.914 0.203 0.000 2.282 165 V HA -0.373 3.747 4.120 -0.000 0.000 0.249 165 V C 2.617 178.814 176.094 0.173 0.000 1.057 165 V CA 2.285 64.717 62.300 0.220 0.000 1.032 165 V CB -0.587 31.343 31.823 0.179 0.000 0.645 165 V HN 0.476 nan 8.190 nan 0.000 0.447 166 K N 0.093 120.568 120.400 0.127 0.000 2.026 166 K HA -0.167 4.152 4.320 -0.000 0.000 0.208 166 K C 2.180 178.808 176.600 0.047 0.000 1.048 166 K CA 1.618 57.959 56.287 0.090 0.000 0.929 166 K CB -0.348 32.200 32.500 0.080 0.000 0.713 166 K HN 0.412 nan 8.250 nan 0.000 0.439 167 A N 0.290 123.099 122.820 -0.019 0.000 1.873 167 A HA -0.139 4.181 4.320 -0.000 0.000 0.215 167 A C 1.942 179.485 177.584 -0.067 0.000 1.186 167 A CA 1.269 53.244 52.037 -0.104 0.000 0.616 167 A CB -0.854 18.001 19.000 -0.242 0.000 0.823 167 A HN 0.418 nan 8.150 nan 0.000 0.442 168 Y N 0.658 120.995 120.300 0.062 0.000 2.145 168 Y HA -0.178 4.372 4.550 -0.000 0.000 0.286 168 Y C 2.443 178.360 175.900 0.029 0.000 1.145 168 Y CA 1.483 59.612 58.100 0.048 0.000 1.148 168 Y CB -0.655 37.843 38.460 0.064 0.000 0.981 168 Y HN 0.295 nan 8.280 nan 0.000 0.507 169 N N 0.174 118.989 118.700 0.192 0.000 2.149 169 N HA -0.158 4.582 4.740 -0.000 0.000 0.188 169 N C 1.236 176.790 175.510 0.073 0.000 1.019 169 N CA 1.516 54.633 53.050 0.112 0.000 0.857 169 N CB -0.481 38.063 38.487 0.096 0.000 0.997 169 N HN 0.341 nan 8.380 nan 0.000 0.426 170 D N 0.716 121.152 120.400 0.060 0.000 2.218 170 D HA -0.089 4.551 4.640 -0.000 0.000 0.204 170 D C 1.069 177.385 176.300 0.028 0.000 0.976 170 D CA 0.759 54.778 54.000 0.032 0.000 0.853 170 D CB -0.021 40.787 40.800 0.014 0.000 0.939 170 D HN 0.304 nan 8.370 nan 0.000 0.481 171 E N -0.311 119.916 120.200 0.045 0.000 2.476 171 E HA 0.147 4.497 4.350 -0.000 0.000 0.191 171 E C 1.077 177.695 176.600 0.030 0.000 1.064 171 E CA 0.194 56.617 56.400 0.037 0.000 0.866 171 E CB 0.390 30.125 29.700 0.058 0.000 0.952 171 E HN 0.259 nan 8.360 nan 0.000 0.492 172 G N 1.924 110.743 108.800 0.033 0.000 2.176 172 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.252 172 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.252 172 G C 0.209 175.117 174.900 0.013 0.000 1.024 172 G CA 0.139 45.248 45.100 0.015 0.000 0.755 172 G HN 0.260 nan 8.290 nan 0.000 0.507 173 I N 0.981 121.577 120.570 0.045 0.000 2.336 173 I HA 0.272 4.442 4.170 -0.000 0.000 0.292 173 I C -0.183 175.946 176.117 0.020 0.000 0.991 173 I CA -0.992 60.323 61.300 0.025 0.000 1.227 173 I CB 1.100 39.130 38.000 0.050 0.000 1.366 173 I HN -0.070 nan 8.210 nan 0.000 0.466 174 D N 5.486 125.879 120.400 -0.011 0.000 2.399 174 D HA 0.204 4.843 4.640 -0.000 0.000 0.241 174 D C -0.338 175.934 176.300 -0.047 0.000 1.133 174 D CA 0.152 54.147 54.000 -0.008 0.000 0.890 174 D CB 1.588 42.383 40.800 -0.008 0.000 1.201 174 D HN 0.025 nan 8.370 nan 0.000 0.432 175 V N 2.786 122.697 119.914 -0.005 0.000 2.495 175 V HA 0.287 4.407 4.120 -0.000 0.000 0.298 175 V C -0.148 175.953 176.094 0.011 0.000 1.031 175 V CA -0.653 61.625 62.300 -0.037 0.000 0.871 175 V CB 1.551 33.383 31.823 0.014 0.000 0.988 175 V HN 0.493 nan 8.190 nan 0.000 0.432 176 H N 3.857 122.817 119.070 -0.183 0.000 2.569 176 H HA 0.542 5.098 4.556 -0.001 0.000 0.357 176 H C -1.451 173.835 175.328 -0.070 0.000 1.153 176 H CA -0.819 55.103 56.048 -0.209 0.000 1.193 176 H CB 2.199 31.934 29.762 -0.044 0.000 1.602 176 H HN 0.424 nan 8.280 nan 0.000 0.523 177 F N 2.088 121.923 119.950 -0.192 0.000 2.388 177 F HA 0.102 4.629 4.527 -0.001 0.000 0.358 177 F C -0.011 175.803 175.800 0.025 0.000 1.122 177 F CA -1.256 56.632 58.000 -0.187 0.000 1.056 177 F CB 0.123 38.798 39.000 -0.541 0.000 1.155 177 F HN 0.465 nan 8.300 nan 0.000 0.461 178 Y N 4.650 125.115 120.300 0.276 0.000 2.425 178 Y HA 0.374 4.924 4.550 -0.001 0.000 0.331 178 Y C -1.357 174.723 175.900 0.300 0.000 1.157 178 Y CA -0.333 57.996 58.100 0.381 0.000 1.372 178 Y CB 0.542 39.252 38.460 0.416 0.000 1.253 178 Y HN 0.462 nan 8.280 nan 0.000 0.536 179 F N 5.763 125.509 119.950 -0.339 0.000 2.573 179 F HA 0.346 4.872 4.527 -0.000 0.000 0.316 179 F C -1.048 174.534 175.800 -0.363 0.000 1.148 179 F CA -0.673 57.188 58.000 -0.232 0.000 0.940 179 F CB 1.458 40.312 39.000 -0.243 0.000 1.214 179 F HN 0.426 nan 8.300 nan 0.000 0.448 180 S N 4.782 120.091 115.700 -0.650 0.000 2.430 180 S HA 0.386 4.856 4.470 -0.000 0.000 0.289 180 S C 0.699 175.060 174.600 -0.399 0.000 1.143 180 S CA -0.583 57.350 58.200 -0.445 0.000 1.067 180 S CB 1.013 63.999 63.200 -0.357 0.000 0.964 180 S HN 0.575 nan 8.310 nan 0.000 0.485 181 V N 6.362 126.263 119.914 -0.022 0.000 2.270 181 V HA -0.071 4.049 4.120 -0.000 0.000 0.245 181 V C 1.749 177.825 176.094 -0.030 0.000 1.043 181 V CA 1.429 63.825 62.300 0.159 0.000 1.014 181 V CB -0.586 31.371 31.823 0.223 0.000 0.645 181 V HN 0.922 nan 8.190 nan 0.000 0.447 182 M N 1.791 121.159 119.600 -0.387 0.000 2.261 182 M HA 0.004 4.483 4.480 -0.000 0.000 0.350 182 M C -0.542 175.285 176.300 -0.789 0.000 1.343 182 M CA 0.884 55.614 55.300 -0.949 0.000 1.003 182 M CB 0.057 32.078 32.600 -0.964 0.000 1.848 182 M HN 0.264 nan 8.290 nan 0.000 0.456 183 D N 5.417 125.289 120.400 -0.881 0.000 2.479 183 D HA 0.142 4.782 4.640 -0.000 0.000 0.246 183 D C -0.344 175.815 176.300 -0.235 0.000 1.336 183 D CA -0.319 53.459 54.000 -0.370 0.000 0.967 183 D CB 0.543 41.421 40.800 0.130 0.000 1.275 183 D HN 0.733 nan 8.370 nan 0.000 0.577 184 W N 2.278 123.439 121.300 -0.231 0.000 2.961 184 W HA -0.013 4.646 4.660 -0.000 0.000 0.240 184 W C 1.866 178.313 176.519 -0.120 0.000 1.305 184 W CA 0.423 57.661 57.345 -0.178 0.000 1.465 184 W CB -0.928 28.406 29.460 -0.211 0.000 1.135 184 W HN 0.454 nan 8.180 nan 0.000 0.688 185 S N -0.992 114.761 115.700 0.088 0.000 2.502 185 S HA 0.055 4.525 4.470 -0.000 0.000 0.215 185 S C 0.558 175.204 174.600 0.077 0.000 1.009 185 S CA -0.088 58.113 58.200 0.001 0.000 0.908 185 S CB -0.133 63.009 63.200 -0.096 0.000 0.801 185 S HN 0.027 nan 8.310 nan 0.000 0.505 186 N N 2.918 121.666 118.700 0.080 0.000 2.437 186 N HA 0.376 5.116 4.740 -0.000 0.000 0.259 186 N C -2.037 173.518 175.510 0.076 0.000 0.983 186 N CA -2.185 50.886 53.050 0.034 0.000 0.937 186 N CB 1.859 40.303 38.487 -0.072 0.000 1.122 186 N HN 0.031 nan 8.380 nan 0.000 0.499 187 P HA -0.016 nan 4.420 nan 0.000 0.230 187 P C -0.011 177.320 177.300 0.052 0.000 1.158 187 P CA 0.729 63.863 63.100 0.058 0.000 0.769 187 P CB 0.541 32.269 31.700 0.048 0.000 0.807 188 D N -1.569 118.872 120.400 0.068 0.000 2.348 188 D HA -0.086 4.554 4.640 -0.000 0.000 0.216 188 D C 0.604 176.926 176.300 0.036 0.000 0.970 188 D CA 0.358 54.410 54.000 0.088 0.000 0.889 188 D CB -0.783 40.092 40.800 0.125 0.000 0.912 188 D HN 0.240 nan 8.370 nan 0.000 0.524 189 Y N 2.087 122.230 120.300 -0.261 0.000 2.425 189 Y HA 0.171 4.721 4.550 -0.000 0.000 0.331 189 Y C 0.270 175.982 175.900 -0.314 0.000 1.157 189 Y CA -0.091 57.601 58.100 -0.680 0.000 1.372 189 Y CB 0.402 38.329 38.460 -0.889 0.000 1.253 189 Y HN -0.309 nan 8.280 nan 0.000 0.536 190 R N 5.216 125.133 120.500 -0.972 0.000 2.686 190 R HA 0.155 4.495 4.340 -0.000 0.000 0.286 190 R C -0.344 175.166 176.300 -1.317 0.000 0.969 190 R CA -0.706 54.884 56.100 -0.851 0.000 0.898 190 R CB 0.971 30.969 30.300 -0.503 0.000 1.183 190 R HN 0.881 nan 8.270 nan 0.000 0.456 191 Y N -0.516 119.409 120.300 -0.624 0.000 2.420 191 Y HA 0.068 4.618 4.550 -0.000 0.000 0.292 191 Y C 0.631 176.319 175.900 -0.354 0.000 1.119 191 Y CA 0.740 58.608 58.100 -0.388 0.000 1.229 191 Y CB 0.599 38.991 38.460 -0.114 0.000 1.026 191 Y HN 0.401 nan 8.280 nan 0.000 0.554 192 D N -1.291 118.977 120.400 -0.221 0.000 2.655 192 D HA 0.275 4.915 4.640 -0.000 0.000 0.229 192 D C -1.592 174.552 176.300 -0.260 0.000 1.229 192 D CA -0.500 53.369 54.000 -0.218 0.000 0.807 192 D CB 1.842 42.587 40.800 -0.092 0.000 1.514 192 D HN -0.278 nan 8.370 nan 0.000 0.444 193 I N 2.955 123.379 120.570 -0.243 0.000 2.306 193 I HA 0.264 4.433 4.170 -0.000 0.000 0.288 193 I C 0.906 176.960 176.117 -0.104 0.000 1.036 193 I CA -0.230 60.957 61.300 -0.189 0.000 1.221 193 I CB 0.876 38.762 38.000 -0.191 0.000 1.385 193 I HN 0.311 nan 8.210 nan 0.000 0.472 194 K N 3.578 123.930 120.400 -0.080 0.000 2.414 194 K HA 0.232 4.552 4.320 -0.000 0.000 0.204 194 K C -0.074 176.505 176.600 -0.035 0.000 1.026 194 K CA -0.066 56.191 56.287 -0.050 0.000 1.108 194 K CB 0.634 33.108 32.500 -0.044 0.000 0.855 194 K HN 0.722 nan 8.250 nan 0.000 0.517 195 S N -1.090 114.589 115.700 -0.034 0.000 2.595 195 S HA 0.190 4.660 4.470 -0.000 0.000 0.270 195 S C 0.066 174.658 174.600 -0.013 0.000 1.145 195 S CA -1.020 57.168 58.200 -0.020 0.000 0.825 195 S CB 1.577 64.767 63.200 -0.016 0.000 1.107 195 S HN -0.034 nan 8.310 nan 0.000 0.461 196 K N 1.054 121.450 120.400 -0.006 0.000 2.147 196 K HA -0.059 4.261 4.320 -0.000 0.000 0.205 196 K C 1.768 178.373 176.600 0.008 0.000 1.049 196 K CA 2.057 58.344 56.287 0.001 0.000 0.936 196 K CB -0.318 32.181 32.500 -0.001 0.000 0.722 196 K HN 0.647 nan 8.250 nan 0.000 0.446 197 E N 0.750 120.952 120.200 0.004 0.000 2.038 197 E HA -0.240 4.109 4.350 -0.000 0.000 0.195 197 E C 1.205 177.814 176.600 0.015 0.000 1.000 197 E CA 1.866 58.271 56.400 0.009 0.000 0.803 197 E CB -0.221 29.481 29.700 0.003 0.000 0.750 197 E HN 0.374 nan 8.360 nan 0.000 0.448 198 D N 0.116 120.517 120.400 0.001 0.000 2.104 198 D HA -0.148 4.492 4.640 -0.000 0.000 0.194 198 D C 2.032 178.355 176.300 0.040 0.000 0.994 198 D CA 1.446 55.444 54.000 -0.004 0.000 0.830 198 D CB -0.647 40.120 40.800 -0.055 0.000 0.959 198 D HN 0.116 nan 8.370 nan 0.000 0.452 199 S N -0.266 115.454 115.700 0.033 0.000 2.387 199 S HA -0.142 4.327 4.470 -0.000 0.000 0.230 199 S C 1.893 176.555 174.600 0.104 0.000 1.035 199 S CA 0.707 58.951 58.200 0.074 0.000 1.014 199 S CB -0.084 63.142 63.200 0.042 0.000 0.836 199 S HN 0.078 nan 8.310 nan 0.000 0.466 200 I N 1.685 122.296 120.570 0.068 0.000 2.333 200 I HA 0.040 4.209 4.170 -0.000 0.000 0.246 200 I C 2.838 179.000 176.117 0.074 0.000 1.106 200 I CA 1.061 62.397 61.300 0.061 0.000 1.411 200 I CB -1.948 36.074 38.000 0.036 0.000 1.082 200 I HN 0.365 nan 8.210 nan 0.000 0.420 201 A N 0.640 123.505 122.820 0.075 0.000 1.851 201 A HA -0.281 4.039 4.320 -0.000 0.000 0.216 201 A C 2.308 179.966 177.584 0.122 0.000 1.195 201 A CA 1.622 53.706 52.037 0.080 0.000 0.622 201 A CB -1.309 17.728 19.000 0.061 0.000 0.831 201 A HN 0.341 nan 8.150 nan 0.000 0.444 202 F N 0.745 120.679 119.950 -0.026 0.000 2.216 202 F HA -0.123 4.404 4.527 -0.000 0.000 0.300 202 F C 2.731 178.560 175.800 0.048 0.000 1.085 202 F CA 1.418 59.398 58.000 -0.034 0.000 1.326 202 F CB -0.288 38.629 39.000 -0.138 0.000 1.027 202 F HN 0.233 nan 8.300 nan 0.000 0.497 203 S N -0.059 115.711 115.700 0.115 0.000 2.368 203 S HA -0.185 4.284 4.470 -0.000 0.000 0.225 203 S C 2.246 176.851 174.600 0.009 0.000 1.030 203 S CA 1.297 59.538 58.200 0.068 0.000 0.999 203 S CB -0.197 63.066 63.200 0.105 0.000 0.844 203 S HN 0.416 nan 8.310 nan 0.000 0.459 204 R N -0.699 119.818 120.500 0.029 0.000 2.081 204 R HA -0.067 4.273 4.340 -0.000 0.000 0.235 204 R C 2.101 178.407 176.300 0.010 0.000 1.131 204 R CA 1.663 57.780 56.100 0.028 0.000 0.960 204 R CB -0.556 29.768 30.300 0.041 0.000 0.856 204 R HN 0.526 nan 8.270 nan 0.000 0.436 205 F N 1.551 121.394 119.950 -0.178 0.000 2.134 205 F HA -0.153 4.374 4.527 -0.000 0.000 0.299 205 F C 1.872 177.528 175.800 -0.240 0.000 1.097 205 F CA 1.395 59.264 58.000 -0.218 0.000 1.264 205 F CB -0.105 38.680 39.000 -0.358 0.000 1.001 205 F HN -0.096 nan 8.300 nan 0.000 0.479 206 L N -0.009 120.975 121.223 -0.399 0.000 2.141 206 L HA -0.183 4.157 4.340 -0.000 0.000 0.209 206 L C 2.465 179.219 176.870 -0.192 0.000 1.094 206 L CA 1.662 56.166 54.840 -0.560 0.000 0.763 206 L CB -0.807 40.794 42.059 -0.765 0.000 0.908 206 L HN 0.274 nan 8.230 nan 0.000 0.437 207 E N 0.470 120.622 120.200 -0.081 0.000 2.047 207 E HA -0.272 4.078 4.350 -0.000 0.000 0.191 207 E C 2.171 178.719 176.600 -0.087 0.000 0.987 207 E CA 1.284 57.674 56.400 -0.017 0.000 0.799 207 E CB -0.124 29.582 29.700 0.010 0.000 0.752 207 E HN 0.397 nan 8.360 nan 0.000 0.449 208 F N 1.441 121.227 119.950 -0.274 0.000 2.126 208 F HA -0.206 4.321 4.527 -0.000 0.000 0.299 208 F C 2.195 177.790 175.800 -0.342 0.000 1.096 208 F CA 2.088 59.890 58.000 -0.330 0.000 1.255 208 F CB -0.659 38.153 39.000 -0.313 0.000 0.997 208 F HN -0.049 nan 8.300 nan 0.000 0.479 209 T N 0.293 114.586 114.554 -0.434 0.000 2.708 209 T HA -0.203 4.147 4.350 -0.000 0.000 0.266 209 T C 1.445 176.009 174.700 -0.226 0.000 1.037 209 T CA 1.669 63.557 62.100 -0.354 0.000 1.146 209 T CB -0.521 68.201 68.868 -0.243 0.000 0.865 209 T HN 0.272 nan 8.240 nan 0.000 0.435 210 D N 1.119 121.470 120.400 -0.081 0.000 2.133 210 D HA -0.096 4.543 4.640 -0.000 0.000 0.195 210 D C 2.199 178.354 176.300 -0.240 0.000 0.997 210 D CA 0.890 54.847 54.000 -0.073 0.000 0.840 210 D CB -0.492 40.354 40.800 0.077 0.000 0.947 210 D HN 0.211 nan 8.370 nan 0.000 0.452 211 N N 0.566 119.030 118.700 -0.393 0.000 2.104 211 N HA -0.135 4.604 4.740 -0.000 0.000 0.190 211 N C 1.818 177.032 175.510 -0.494 0.000 1.024 211 N CA 0.815 53.475 53.050 -0.650 0.000 0.853 211 N CB -0.280 37.380 38.487 -1.378 0.000 1.008 211 N HN 0.420 nan 8.380 nan 0.000 0.424 212 Q N 0.111 119.646 119.800 -0.443 0.000 2.119 212 Q HA 0.024 4.364 4.340 -0.000 0.000 0.201 212 Q C 2.180 178.112 176.000 -0.112 0.000 0.972 212 Q CA 0.702 56.476 55.803 -0.049 0.000 0.847 212 Q CB -0.026 28.745 28.738 0.055 0.000 0.903 212 Q HN 0.358 nan 8.270 nan 0.000 0.433 213 L N 0.477 121.502 121.223 -0.330 0.000 2.027 213 L HA -0.196 4.144 4.340 -0.000 0.000 0.206 213 L C 2.254 178.962 176.870 -0.270 0.000 1.074 213 L CA 1.266 55.851 54.840 -0.425 0.000 0.745 213 L CB -0.309 41.427 42.059 -0.539 0.000 0.898 213 L HN 0.099 nan 8.230 nan 0.000 0.433 214 K N -0.146 120.130 120.400 -0.206 0.000 2.097 214 K HA -0.243 4.077 4.320 -0.000 0.000 0.206 214 K C 2.026 178.606 176.600 -0.034 0.000 1.049 214 K CA 1.491 57.706 56.287 -0.120 0.000 0.933 214 K CB -0.111 32.335 32.500 -0.090 0.000 0.717 214 K HN 0.316 nan 8.250 nan 0.000 0.442 215 E N 1.213 121.427 120.200 0.022 0.000 2.051 215 E HA -0.181 4.169 4.350 -0.000 0.000 0.192 215 E C 1.984 178.574 176.600 -0.017 0.000 0.991 215 E CA 0.907 57.368 56.400 0.102 0.000 0.799 215 E CB 0.009 29.912 29.700 0.338 0.000 0.748 215 E HN 0.205 nan 8.360 nan 0.000 0.449 216 L N 0.379 121.547 121.223 -0.091 0.000 2.083 216 L HA -0.168 4.172 4.340 -0.000 0.000 0.209 216 L C 2.644 179.672 176.870 0.263 0.000 1.083 216 L CA 1.130 55.947 54.840 -0.038 0.000 0.752 216 L CB -0.408 41.592 42.059 -0.098 0.000 0.899 216 L HN 0.238 nan 8.230 nan 0.000 0.433 217 A N -0.172 122.773 122.820 0.207 0.000 1.929 217 A HA -0.170 4.150 4.320 -0.000 0.000 0.216 217 A C 2.409 180.040 177.584 0.078 0.000 1.176 217 A CA 2.005 54.163 52.037 0.201 0.000 0.628 217 A CB -0.735 18.299 19.000 0.057 0.000 0.816 217 A HN 0.518 nan 8.150 nan 0.000 0.444 218 T N -2.773 111.785 114.554 0.008 0.000 2.976 218 T HA 0.009 4.359 4.350 -0.000 0.000 0.257 218 T C 1.956 176.596 174.700 -0.101 0.000 1.051 218 T CA 0.805 62.887 62.100 -0.031 0.000 1.141 218 T CB -0.261 68.591 68.868 -0.026 0.000 0.881 218 T HN 0.452 nan 8.240 nan 0.000 0.461 219 R N 0.266 120.631 120.500 -0.225 0.000 2.092 219 R HA 0.022 4.362 4.340 -0.000 0.000 0.231 219 R C 0.112 176.017 176.300 -0.659 0.000 1.119 219 R CA 1.079 56.841 56.100 -0.564 0.000 0.970 219 R CB -0.170 29.542 30.300 -0.979 0.000 0.864 219 R HN 0.490 nan 8.270 nan 0.000 0.440 220 Y N -0.282 120.083 120.300 0.109 0.000 2.562 220 Y HA 0.281 4.830 4.550 -0.000 0.000 0.363 220 Y C -1.883 174.056 175.900 0.065 0.000 0.991 220 Y CA -2.701 55.480 58.100 0.136 0.000 1.121 220 Y CB 0.949 39.596 38.460 0.311 0.000 1.159 220 Y HN -0.003 nan 8.280 nan 0.000 0.651 221 P HA -0.094 nan 4.420 nan 0.000 0.234 221 P C 1.267 178.587 177.300 0.033 0.000 1.167 221 P CA 1.175 64.311 63.100 0.060 0.000 0.763 221 P CB -0.021 31.699 31.700 0.032 0.000 0.835 222 T N -3.774 110.805 114.554 0.041 0.000 3.148 222 T HA 0.045 4.395 4.350 -0.000 0.000 0.253 222 T C 0.867 175.517 174.700 -0.083 0.000 1.134 222 T CA -0.291 61.810 62.100 0.002 0.000 1.051 222 T CB -1.019 67.869 68.868 0.033 0.000 0.959 222 T HN -0.068 nan 8.240 nan 0.000 0.525 223 V N 2.311 122.110 119.914 -0.193 0.000 2.720 223 V HA 0.088 4.208 4.120 -0.000 0.000 0.307 223 V C 0.780 176.706 176.094 -0.280 0.000 1.071 223 V CA 0.404 62.417 62.300 -0.477 0.000 1.199 223 V CB 0.451 31.694 31.823 -0.967 0.000 0.900 223 V HN 0.342 nan 8.190 nan 0.000 0.494 224 K N 3.824 124.059 120.400 -0.274 0.000 2.360 224 K HA 0.313 4.632 4.320 -0.000 0.000 0.196 224 K C -0.131 176.320 176.600 -0.248 0.000 1.049 224 K CA 0.361 56.550 56.287 -0.165 0.000 1.049 224 K CB 0.356 32.830 32.500 -0.044 0.000 0.881 224 K HN 0.911 nan 8.250 nan 0.000 0.542 225 D N -0.896 119.265 120.400 -0.398 0.000 2.769 225 D HA 0.281 4.921 4.640 -0.000 0.000 0.219 225 D C -1.679 174.462 176.300 -0.266 0.000 1.245 225 D CA -0.497 53.330 54.000 -0.289 0.000 0.801 225 D CB 0.947 41.337 40.800 -0.682 0.000 1.598 225 D HN -0.243 nan 8.370 nan 0.000 0.485 226 F N 2.756 122.706 119.950 0.002 0.000 2.426 226 F HA 0.466 4.993 4.527 -0.001 0.000 0.348 226 F C -0.735 175.115 175.800 0.083 0.000 1.124 226 F CA -0.660 57.319 58.000 -0.036 0.000 1.008 226 F CB 1.407 40.303 39.000 -0.174 0.000 1.139 226 F HN 0.348 nan 8.300 nan 0.000 0.452 227 W N 6.585 127.903 121.300 0.029 0.000 2.299 227 W HA 0.552 5.212 4.660 -0.001 0.000 0.319 227 W C -1.478 175.001 176.519 -0.067 0.000 1.008 227 W CA -0.958 56.476 57.345 0.149 0.000 1.384 227 W CB 0.534 30.184 29.460 0.315 0.000 1.220 227 W HN 0.284 nan 8.180 nan 0.000 0.402 228 F N 4.582 124.461 119.950 -0.119 0.000 2.399 228 F HA 0.274 4.800 4.527 -0.000 0.000 0.342 228 F C 0.713 176.252 175.800 -0.434 0.000 1.106 228 F CA 0.258 58.152 58.000 -0.177 0.000 1.196 228 F CB 0.867 39.795 39.000 -0.120 0.000 1.163 228 F HN 0.168 nan 8.300 nan 0.000 0.547 229 D N -0.288 120.009 120.400 -0.171 0.000 2.559 229 D HA 0.469 5.109 4.640 -0.000 0.000 0.250 229 D C 0.078 176.256 176.300 -0.203 0.000 1.135 229 D CA -0.014 53.904 54.000 -0.138 0.000 0.955 229 D CB 1.910 42.679 40.800 -0.052 0.000 1.442 229 D HN 0.698 nan 8.370 nan 0.000 0.471 230 G N 0.569 109.087 108.800 -0.471 0.000 2.295 230 G HA2 -0.206 3.753 3.960 -0.000 0.000 0.287 230 G HA3 -0.206 3.753 3.960 -0.000 0.000 0.287 230 G C 0.490 174.852 174.900 -0.896 0.000 1.055 230 G CA 0.959 45.338 45.100 -1.201 0.000 0.922 230 G HN 0.727 nan 8.290 nan 0.000 0.503 231 T N -3.987 110.173 114.554 -0.657 0.000 3.145 231 T HA 0.306 4.655 4.350 -0.000 0.000 0.281 231 T C 1.384 176.008 174.700 -0.126 0.000 1.003 231 T CA 0.661 62.600 62.100 -0.269 0.000 0.901 231 T CB -0.348 68.448 68.868 -0.119 0.000 1.112 231 T HN 0.958 nan 8.240 nan 0.000 0.535 232 W N 0.581 121.928 121.300 0.077 0.000 3.003 232 W HA 0.480 5.140 4.660 -0.000 0.000 0.257 232 W C -0.435 176.131 176.519 0.078 0.000 1.308 232 W CA -0.995 56.397 57.345 0.077 0.000 1.529 232 W CB -0.396 29.128 29.460 0.106 0.000 1.115 232 W HN -0.068 nan 8.180 nan 0.000 0.659 233 D N 0.956 121.429 120.400 0.120 0.000 2.362 233 D HA 0.155 4.795 4.640 -0.000 0.000 0.242 233 D C 1.569 177.893 176.300 0.039 0.000 1.132 233 D CA 0.791 54.891 54.000 0.166 0.000 0.907 233 D CB 1.653 42.516 40.800 0.105 0.000 1.195 233 D HN 0.071 nan 8.370 nan 0.000 0.429 234 A N 1.842 124.675 122.820 0.022 0.000 1.940 234 A HA -0.224 4.096 4.320 -0.000 0.000 0.219 234 A C 2.139 179.624 177.584 -0.165 0.000 1.176 234 A CA 2.344 54.354 52.037 -0.045 0.000 0.631 234 A CB -0.642 18.336 19.000 -0.038 0.000 0.814 234 A HN 0.613 nan 8.150 nan 0.000 0.446 235 S N -0.079 115.417 115.700 -0.340 0.000 2.359 235 S HA -0.180 4.290 4.470 -0.000 0.000 0.224 235 S C 1.746 176.059 174.600 -0.479 0.000 1.035 235 S CA 1.684 59.466 58.200 -0.697 0.000 1.018 235 S CB -1.186 61.175 63.200 -1.397 0.000 0.876 235 S HN 0.341 nan 8.310 nan 0.000 0.448 236 V N 2.413 122.191 119.914 -0.226 0.000 2.307 236 V HA -0.138 3.982 4.120 -0.000 0.000 0.245 236 V C 2.627 178.704 176.094 -0.029 0.000 1.045 236 V CA 2.016 64.299 62.300 -0.029 0.000 1.024 236 V CB -0.871 30.958 31.823 0.010 0.000 0.651 236 V HN 0.439 nan 8.190 nan 0.000 0.449 237 K N 0.392 120.774 120.400 -0.029 0.000 2.063 237 K HA -0.199 4.121 4.320 -0.000 0.000 0.208 237 K C 2.141 178.745 176.600 0.007 0.000 1.048 237 K CA 1.555 57.843 56.287 0.001 0.000 0.928 237 K CB -0.246 32.265 32.500 0.020 0.000 0.713 237 K HN 0.406 nan 8.250 nan 0.000 0.442 238 K N 0.368 120.757 120.400 -0.018 0.000 2.365 238 K HA -0.046 4.274 4.320 -0.000 0.000 0.199 238 K C 0.137 176.794 176.600 0.096 0.000 1.045 238 K CA 0.775 57.073 56.287 0.019 0.000 0.962 238 K CB 0.032 32.513 32.500 -0.031 0.000 0.759 238 K HN 0.139 nan 8.250 nan 0.000 0.469 239 N N -0.185 118.553 118.700 0.063 0.000 2.699 239 N HA 0.084 4.824 4.740 -0.000 0.000 0.317 239 N C 0.643 176.035 175.510 -0.195 0.000 1.661 239 N CA -0.277 52.803 53.050 0.049 0.000 0.979 239 N CB 1.331 39.867 38.487 0.081 0.000 1.329 239 N HN 0.092 nan 8.380 nan 0.000 0.497 240 G N 0.803 109.569 108.800 -0.057 0.000 2.440 240 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.218 240 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.218 240 G C 1.345 176.069 174.900 -0.293 0.000 1.154 240 G CA 0.624 45.666 45.100 -0.097 0.000 0.767 240 G HN 0.672 nan 8.290 nan 0.000 0.552 241 W N 0.069 121.060 121.300 -0.516 0.000 2.308 241 W HA -0.207 4.453 4.660 -0.001 0.000 0.301 241 W C 2.021 178.302 176.519 -0.397 0.000 1.220 241 W CA 0.981 57.669 57.345 -1.094 0.000 1.240 241 W CB -1.223 27.589 29.460 -1.079 0.000 1.142 241 W HN 0.322 nan 8.180 nan 0.000 0.521 242 W N 3.748 124.053 121.300 -1.658 0.000 2.381 242 W HA -0.180 4.479 4.660 -0.001 0.000 0.301 242 W C 3.050 179.177 176.519 -0.654 0.000 1.205 242 W CA 3.696 60.157 57.345 -1.473 0.000 1.285 242 W CB -0.601 27.902 29.460 -1.596 0.000 1.133 242 W HN -0.010 nan 8.180 nan 0.000 0.521 243 T N -1.255 112.996 114.554 -0.505 0.000 2.788 243 T HA -0.162 4.188 4.350 -0.000 0.000 0.268 243 T C 1.881 176.206 174.700 -0.624 0.000 1.044 243 T CA 1.812 63.541 62.100 -0.619 0.000 1.139 243 T CB -0.943 67.737 68.868 -0.314 0.000 0.867 243 T HN 0.154 nan 8.240 nan 0.000 0.454 244 A N 1.462 124.043 122.820 -0.398 0.000 1.929 244 A HA -0.032 4.288 4.320 -0.000 0.000 0.216 244 A C 2.195 179.619 177.584 -0.267 0.000 1.176 244 A CA 1.910 53.809 52.037 -0.230 0.000 0.628 244 A CB -1.194 17.828 19.000 0.037 0.000 0.816 244 A HN 0.841 nan 8.150 nan 0.000 0.444 245 H N 0.133 118.960 119.070 -0.406 0.000 2.353 245 H HA 0.071 4.626 4.556 -0.000 0.000 0.300 245 H C 2.004 177.002 175.328 -0.550 0.000 1.090 245 H CA 2.008 57.832 56.048 -0.373 0.000 1.327 245 H CB -0.353 29.232 29.762 -0.296 0.000 1.383 245 H HN 0.333 nan 8.280 nan 0.000 0.508 246 A N 0.752 122.822 122.820 -1.251 0.000 1.902 246 A HA -0.194 4.126 4.320 -0.000 0.000 0.217 246 A C 2.416 179.499 177.584 -0.835 0.000 1.181 246 A CA 1.662 52.916 52.037 -1.305 0.000 0.623 246 A CB -0.784 17.177 19.000 -1.732 0.000 0.818 246 A HN 0.720 nan 8.150 nan 0.000 0.443 247 E N -0.720 119.077 120.200 -0.671 0.000 2.038 247 E HA -0.326 4.023 4.350 -0.000 0.000 0.195 247 E C 2.203 178.599 176.600 -0.339 0.000 1.000 247 E CA 1.727 57.870 56.400 -0.428 0.000 0.803 247 E CB -0.160 29.336 29.700 -0.341 0.000 0.750 247 E HN 0.598 nan 8.360 nan 0.000 0.448 248 Q N 0.686 120.294 119.800 -0.321 0.000 2.050 248 Q HA -0.184 4.156 4.340 -0.000 0.000 0.202 248 Q C 2.159 178.013 176.000 -0.243 0.000 0.980 248 Q CA 2.148 57.819 55.803 -0.221 0.000 0.840 248 Q CB -0.401 28.253 28.738 -0.140 0.000 0.898 248 Q HN 0.429 nan 8.270 nan 0.000 0.424 249 M N -0.801 118.576 119.600 -0.372 0.000 2.080 249 M HA -0.179 4.300 4.480 -0.000 0.000 0.260 249 M C 1.652 177.772 176.300 -0.300 0.000 1.068 249 M CA 1.601 56.691 55.300 -0.349 0.000 1.109 249 M CB -0.073 32.186 32.600 -0.569 0.000 1.342 249 M HN 0.375 nan 8.290 nan 0.000 0.405 250 L N -0.106 120.896 121.223 -0.369 0.000 2.109 250 L HA -0.178 4.161 4.340 -0.000 0.000 0.207 250 L C 2.371 179.127 176.870 -0.190 0.000 1.086 250 L CA 1.163 55.801 54.840 -0.337 0.000 0.760 250 L CB -0.515 41.241 42.059 -0.505 0.000 0.910 250 L HN 0.287 nan 8.230 nan 0.000 0.437 251 K N -0.035 120.265 120.400 -0.167 0.000 2.211 251 K HA -0.153 4.167 4.320 -0.000 0.000 0.203 251 K C 1.900 178.451 176.600 -0.081 0.000 1.050 251 K CA 1.061 57.287 56.287 -0.101 0.000 0.945 251 K CB 0.001 32.442 32.500 -0.098 0.000 0.732 251 K HN 0.379 nan 8.250 nan 0.000 0.451 252 E N 0.799 120.940 120.200 -0.097 0.000 2.072 252 E HA -0.115 4.234 4.350 -0.000 0.000 0.191 252 E C 1.971 178.534 176.600 -0.061 0.000 0.985 252 E CA 0.791 57.149 56.400 -0.071 0.000 0.801 252 E CB 0.036 29.692 29.700 -0.073 0.000 0.750 252 E HN 0.210 nan 8.360 nan 0.000 0.452 253 L N 0.346 121.522 121.223 -0.078 0.000 2.156 253 L HA -0.027 4.313 4.340 -0.000 0.000 0.208 253 L C 0.449 177.302 176.870 -0.029 0.000 1.095 253 L CA 0.472 55.277 54.840 -0.058 0.000 0.770 253 L CB 0.428 42.437 42.059 -0.083 0.000 0.914 253 L HN -0.074 nan 8.230 nan 0.000 0.439 254 V N 0.300 120.200 119.914 -0.024 0.000 2.340 254 V HA 0.282 4.402 4.120 -0.000 0.000 0.277 254 V C -2.375 173.716 176.094 -0.005 0.000 1.017 254 V CA -1.555 60.748 62.300 0.006 0.000 0.820 254 V CB 1.029 32.887 31.823 0.057 0.000 1.028 254 V HN -0.056 nan 8.190 nan 0.000 0.436 255 P HA 0.190 nan 4.420 nan 0.000 0.261 255 P C 1.135 178.430 177.300 -0.007 0.000 1.183 255 P CA 1.505 64.599 63.100 -0.010 0.000 0.761 255 P CB 0.635 32.331 31.700 -0.006 0.000 0.785 256 G N 1.815 110.608 108.800 -0.012 0.000 2.184 256 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.264 256 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.264 256 G C 0.351 175.243 174.900 -0.014 0.000 0.975 256 G CA -0.013 45.081 45.100 -0.011 0.000 0.642 256 G HN 0.653 nan 8.290 nan 0.000 0.536 257 V N 1.077 120.987 119.914 -0.007 0.000 2.788 257 V HA 0.454 4.574 4.120 -0.000 0.000 0.307 257 V C 1.001 177.091 176.094 -0.007 0.000 1.069 257 V CA 0.802 63.106 62.300 0.008 0.000 1.173 257 V CB 0.974 32.839 31.823 0.069 0.000 0.925 257 V HN 1.524 nan 8.190 nan 0.000 0.492 258 A N 7.833 130.642 122.820 -0.018 0.000 2.303 258 A HA 0.796 5.116 4.320 -0.000 0.000 0.317 258 A C -0.691 176.961 177.584 0.114 0.000 1.149 258 A CA -0.639 51.378 52.037 -0.034 0.000 0.822 258 A CB 0.742 19.573 19.000 -0.282 0.000 1.131 258 A HN 0.668 nan 8.150 nan 0.000 0.493 259 I N 2.779 123.404 120.570 0.091 0.000 2.533 259 I HA 0.225 4.395 4.170 -0.000 0.000 0.290 259 I C -0.574 175.421 176.117 -0.203 0.000 1.056 259 I CA -0.765 60.577 61.300 0.069 0.000 1.057 259 I CB 1.669 39.661 38.000 -0.014 0.000 1.240 259 I HN 0.895 nan 8.210 nan 0.000 0.423 260 N N 3.680 122.207 118.700 -0.288 0.000 2.467 260 N HA 0.046 4.786 4.740 -0.000 0.000 0.262 260 N C 0.849 176.040 175.510 -0.531 0.000 1.234 260 N CA -0.178 52.389 53.050 -0.806 0.000 0.952 260 N CB 0.933 39.036 38.487 -0.640 0.000 1.158 260 N HN 0.580 nan 8.380 nan 0.000 0.463 261 S N 0.610 115.997 115.700 -0.521 0.000 2.423 261 S HA -0.162 4.308 4.470 -0.000 0.000 0.231 261 S C 1.664 175.952 174.600 -0.521 0.000 1.014 261 S CA 0.543 58.503 58.200 -0.400 0.000 0.965 261 S CB -0.332 62.714 63.200 -0.258 0.000 0.785 261 S HN 0.713 nan 8.310 nan 0.000 0.495 262 R N 0.405 120.594 120.500 -0.518 0.000 2.193 262 R HA 0.011 4.351 4.340 -0.000 0.000 0.229 262 R C 2.203 178.237 176.300 -0.444 0.000 1.110 262 R CA 1.037 56.762 56.100 -0.626 0.000 0.988 262 R CB -0.430 29.636 30.300 -0.389 0.000 0.871 262 R HN 0.500 nan 8.270 nan 0.000 0.458 263 L N 0.807 121.812 121.223 -0.363 0.000 2.046 263 L HA -0.077 4.263 4.340 -0.000 0.000 0.208 263 L C 0.312 176.968 176.870 -0.357 0.000 1.077 263 L CA 1.608 56.220 54.840 -0.381 0.000 0.747 263 L CB -0.137 41.571 42.059 -0.586 0.000 0.896 263 L HN -0.024 nan 8.230 nan 0.000 0.432 264 R N 0.703 120.984 120.500 -0.364 0.000 2.357 264 R HA 0.630 4.970 4.340 -0.000 0.000 0.296 264 R C -0.542 175.637 176.300 -0.201 0.000 1.052 264 R CA 0.336 56.264 56.100 -0.287 0.000 0.988 264 R CB 0.909 31.042 30.300 -0.279 0.000 1.025 264 R HN 0.318 nan 8.270 nan 0.000 0.469 265 A N 2.321 125.064 122.820 -0.129 0.000 2.414 265 A HA 0.428 4.747 4.320 -0.000 0.000 0.306 265 A C -0.607 176.973 177.584 -0.007 0.000 1.054 265 A CA -0.869 51.136 52.037 -0.053 0.000 0.724 265 A CB 1.355 20.337 19.000 -0.029 0.000 1.267 265 A HN 0.730 nan 8.150 nan 0.000 0.418 266 D N 0.454 120.876 120.400 0.038 0.000 2.511 266 D HA 0.228 4.868 4.640 -0.000 0.000 0.276 266 D C -0.003 176.388 176.300 0.152 0.000 1.220 266 D CA -0.197 53.862 54.000 0.099 0.000 1.077 266 D CB 0.041 40.884 40.800 0.073 0.000 1.126 266 D HN 0.312 nan 8.370 nan 0.000 0.583 267 D N -0.906 119.619 120.400 0.208 0.000 2.190 267 D HA -0.138 4.502 4.640 -0.000 0.000 0.200 267 D C 1.158 177.542 176.300 0.139 0.000 0.992 267 D CA 1.273 55.411 54.000 0.230 0.000 0.854 267 D CB -0.016 40.891 40.800 0.178 0.000 0.936 267 D HN 0.295 nan 8.370 nan 0.000 0.462 268 K N -0.706 119.752 120.400 0.097 0.000 2.374 268 K HA 0.299 4.619 4.320 -0.000 0.000 0.196 268 K C 1.309 177.946 176.600 0.060 0.000 1.023 268 K CA 0.504 56.833 56.287 0.070 0.000 1.103 268 K CB 0.845 33.378 32.500 0.054 0.000 0.848 268 K HN 0.200 nan 8.250 nan 0.000 0.528 269 G N 1.756 110.594 108.800 0.064 0.000 2.159 269 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.256 269 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.256 269 G C -0.055 174.876 174.900 0.051 0.000 0.977 269 G CA 0.039 45.169 45.100 0.050 0.000 0.652 269 G HN 0.186 nan 8.290 nan 0.000 0.531 270 K N 1.046 121.479 120.400 0.055 0.000 2.379 270 K HA 0.577 4.897 4.320 -0.000 0.000 0.284 270 K C 0.946 177.582 176.600 0.059 0.000 1.044 270 K CA 0.074 56.399 56.287 0.063 0.000 0.974 270 K CB 0.346 32.884 32.500 0.064 0.000 0.962 270 K HN 0.471 nan 8.250 nan 0.000 0.474 271 R N 1.945 122.497 120.500 0.087 0.000 2.668 271 R HA 0.384 4.724 4.340 -0.000 0.000 0.279 271 R C 0.367 176.758 176.300 0.152 0.000 0.976 271 R CA -0.749 55.385 56.100 0.056 0.000 0.978 271 R CB 1.213 31.551 30.300 0.063 0.000 1.133 271 R HN 0.806 nan 8.270 nan 0.000 0.484 272 H N -0.137 118.892 119.070 -0.069 0.000 4.884 272 H HA -0.252 4.304 4.556 -0.000 0.000 0.061 272 H C -0.407 174.691 175.328 -0.383 0.000 0.590 272 H CA 2.131 58.064 56.048 -0.191 0.000 0.961 272 H CB -0.962 28.783 29.762 -0.028 0.000 0.443 272 H HN 0.384 nan 8.280 nan 0.000 0.794 273 F N 3.087 123.038 119.950 0.000 0.000 2.480 273 F HA 0.304 4.830 4.527 -0.000 0.000 0.329 273 F C 0.779 176.551 175.800 -0.047 0.000 1.091 273 F CA -0.576 57.373 58.000 -0.084 0.000 0.972 273 F CB 1.235 40.155 39.000 -0.132 0.000 1.150 273 F HN 0.184 nan 8.300 nan 0.000 0.467 274 D N -0.044 120.417 120.400 0.102 0.000 2.414 274 D HA 0.097 4.737 4.640 -0.000 0.000 0.259 274 D C 0.869 177.213 176.300 0.074 0.000 1.269 274 D CA -0.444 53.594 54.000 0.063 0.000 1.028 274 D CB 0.235 41.051 40.800 0.027 0.000 1.093 274 D HN 0.324 nan 8.370 nan 0.000 0.545 275 S N -1.086 114.645 115.700 0.052 0.000 2.474 275 S HA -0.072 4.397 4.470 -0.000 0.000 0.235 275 S C 0.973 175.595 174.600 0.036 0.000 0.997 275 S CA 0.293 58.518 58.200 0.042 0.000 0.949 275 S CB -0.448 62.774 63.200 0.036 0.000 0.766 275 S HN 0.429 nan 8.310 nan 0.000 0.517 276 N N 0.669 119.392 118.700 0.039 0.000 2.268 276 N HA 0.145 4.885 4.740 -0.000 0.000 0.204 276 N C 1.109 176.649 175.510 0.050 0.000 1.124 276 N CA 0.616 53.688 53.050 0.036 0.000 0.838 276 N CB 0.648 39.153 38.487 0.030 0.000 0.994 276 N HN 0.471 nan 8.380 nan 0.000 0.489 277 G N 1.320 110.159 108.800 0.065 0.000 2.148 277 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.254 277 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.254 277 G C 0.093 175.094 174.900 0.167 0.000 0.981 277 G CA -0.090 45.054 45.100 0.074 0.000 0.670 277 G HN 0.319 nan 8.290 nan 0.000 0.528 278 R N -0.618 119.971 120.500 0.148 0.000 2.368 278 R HA 0.543 4.883 4.340 -0.000 0.000 0.302 278 R C 0.292 176.599 176.300 0.012 0.000 1.002 278 R CA -0.991 55.177 56.100 0.113 0.000 0.929 278 R CB 1.286 31.615 30.300 0.048 0.000 1.073 278 R HN 0.188 nan 8.270 nan 0.000 0.464 279 L N 3.919 125.034 121.223 -0.179 0.000 2.513 279 L HA 0.096 4.435 4.340 -0.000 0.000 0.272 279 L C -0.374 176.257 176.870 -0.398 0.000 1.187 279 L CA 1.130 55.552 54.840 -0.697 0.000 0.895 279 L CB 0.340 41.909 42.059 -0.816 0.000 1.147 279 L HN 0.552 nan 8.230 nan 0.000 0.483 280 M N 4.237 123.584 119.600 -0.421 0.000 2.444 280 M HA 0.616 5.095 4.480 -0.000 0.000 0.319 280 M C 0.896 177.012 176.300 -0.307 0.000 1.183 280 M CA 0.032 55.166 55.300 -0.278 0.000 1.032 280 M CB 1.319 33.784 32.600 -0.224 0.000 1.569 280 M HN 0.873 nan 8.290 nan 0.000 0.468 281 G N 1.227 109.880 108.800 -0.246 0.000 2.698 281 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.233 281 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.233 281 G C -0.330 174.453 174.900 -0.195 0.000 1.352 281 G CA -0.118 44.834 45.100 -0.248 0.000 0.879 281 G HN 0.801 nan 8.290 nan 0.000 0.567 282 D N -0.554 119.741 120.400 -0.174 0.000 2.392 282 D HA 0.241 4.881 4.640 -0.000 0.000 0.206 282 D C 0.694 177.055 176.300 0.101 0.000 1.046 282 D CA 1.955 55.932 54.000 -0.038 0.000 0.865 282 D CB 0.477 41.271 40.800 -0.010 0.000 0.969 282 D HN 0.661 nan 8.370 nan 0.000 0.509 283 Y N -1.483 118.785 120.300 -0.053 0.000 2.592 283 Y HA 0.410 4.960 4.550 -0.000 0.000 0.334 283 Y C -0.808 175.184 175.900 0.154 0.000 1.136 283 Y CA -1.311 56.851 58.100 0.104 0.000 1.042 283 Y CB 0.931 39.458 38.460 0.112 0.000 1.325 283 Y HN -0.376 nan 8.280 nan 0.000 0.457 284 E N 1.442 121.884 120.200 0.403 0.000 2.289 284 E HA 0.349 4.699 4.350 -0.000 0.000 0.278 284 E C -0.500 176.441 176.600 0.569 0.000 1.032 284 E CA 0.091 56.676 56.400 0.309 0.000 0.854 284 E CB 1.048 30.973 29.700 0.374 0.000 1.046 284 E HN 0.761 nan 8.360 nan 0.000 0.409 285 S N 2.029 117.972 115.700 0.404 0.000 2.740 285 S HA 0.293 4.762 4.470 -0.000 0.000 0.244 285 S C 0.670 175.550 174.600 0.467 0.000 1.101 285 S CA -0.349 58.188 58.200 0.561 0.000 1.123 285 S CB 0.845 64.270 63.200 0.375 0.000 1.012 285 S HN 0.480 nan 8.310 nan 0.000 0.491 286 G N 0.149 109.112 108.800 0.271 0.000 2.921 286 G HA2 0.190 4.150 3.960 -0.000 0.000 0.213 286 G HA3 0.190 4.150 3.960 -0.000 0.000 0.213 286 G C -0.133 174.787 174.900 0.033 0.000 1.143 286 G CA -0.270 44.835 45.100 0.008 0.000 0.764 286 G HN 0.573 nan 8.290 nan 0.000 0.542 287 Y N 1.465 121.970 120.300 0.342 0.000 2.627 287 Y HA 0.360 4.910 4.550 -0.000 0.000 0.347 287 Y C 0.377 176.501 175.900 0.373 0.000 1.099 287 Y CA -0.365 57.916 58.100 0.303 0.000 1.408 287 Y CB 0.536 39.177 38.460 0.302 0.000 1.247 287 Y HN 0.101 nan 8.280 nan 0.000 0.506 288 E N 4.016 124.475 120.200 0.431 0.000 2.182 288 E HA 0.370 4.720 4.350 -0.000 0.000 0.258 288 E C -0.191 176.630 176.600 0.368 0.000 0.879 288 E CA -0.663 56.019 56.400 0.469 0.000 0.754 288 E CB 0.424 30.404 29.700 0.467 0.000 1.162 288 E HN 0.678 nan 8.360 nan 0.000 0.419 289 R N 2.221 122.913 120.500 0.320 0.000 3.770 289 R HA -0.215 4.125 4.340 -0.000 0.000 0.305 289 R C -0.540 175.839 176.300 0.131 0.000 1.184 289 R CA 1.438 57.637 56.100 0.165 0.000 0.823 289 R CB -1.870 28.510 30.300 0.134 0.000 1.285 289 R HN 0.752 nan 8.270 nan 0.000 0.499 290 R N -0.953 119.655 120.500 0.181 0.000 2.690 290 R HA 0.654 4.994 4.340 -0.000 0.000 0.269 290 R C -1.350 175.056 176.300 0.176 0.000 1.037 290 R CA -1.169 55.023 56.100 0.154 0.000 0.877 290 R CB 1.376 31.784 30.300 0.179 0.000 1.255 290 R HN -0.011 nan 8.270 nan 0.000 0.467 291 L N 1.153 122.380 121.223 0.007 0.000 2.354 291 L HA 0.630 4.969 4.340 -0.000 0.000 0.264 291 L C -2.223 174.452 176.870 -0.325 0.000 1.008 291 L CA -2.496 52.178 54.840 -0.276 0.000 0.819 291 L CB 2.739 44.428 42.059 -0.617 0.000 1.339 291 L HN 0.570 nan 8.230 nan 0.000 0.420 292 P HA -0.033 nan 4.420 nan 0.000 0.269 292 P C -1.043 176.236 177.300 -0.034 0.000 1.209 292 P CA -0.102 62.749 63.100 -0.414 0.000 0.776 292 P CB 0.621 31.903 31.700 -0.697 0.000 0.876 293 D N 3.098 123.506 120.400 0.013 0.000 2.390 293 D HA 0.038 4.678 4.640 -0.000 0.000 0.249 293 D C -1.490 174.836 176.300 0.042 0.000 1.144 293 D CA -1.574 52.462 54.000 0.059 0.000 0.880 293 D CB 0.954 41.772 40.800 0.030 0.000 1.182 293 D HN 0.123 nan 8.370 nan 0.000 0.451 294 P HA -0.044 nan 4.420 nan 0.000 0.234 294 P C 1.058 178.368 177.300 0.017 0.000 1.167 294 P CA 0.317 63.426 63.100 0.015 0.000 0.763 294 P CB 0.486 32.147 31.700 -0.065 0.000 0.835 295 V N -0.757 119.158 119.914 0.003 0.000 2.908 295 V HA 0.087 4.207 4.120 -0.000 0.000 0.240 295 V C 1.870 177.964 176.094 -0.001 0.000 1.117 295 V CA 1.252 63.555 62.300 0.006 0.000 1.133 295 V CB -0.396 31.424 31.823 -0.005 0.000 0.857 295 V HN 0.026 nan 8.190 nan 0.000 0.478 296 K N -0.173 120.223 120.400 -0.006 0.000 2.352 296 K HA 0.114 4.434 4.320 -0.000 0.000 0.194 296 K C 0.228 176.814 176.600 -0.024 0.000 1.038 296 K CA 0.475 56.756 56.287 -0.010 0.000 1.023 296 K CB 0.343 32.842 32.500 -0.003 0.000 0.840 296 K HN 0.276 nan 8.250 nan 0.000 0.519 297 D N 0.859 121.234 120.400 -0.041 0.000 2.670 297 D HA 0.117 4.757 4.640 -0.000 0.000 0.255 297 D C 0.924 177.132 176.300 -0.154 0.000 1.286 297 D CA 0.032 53.988 54.000 -0.074 0.000 0.830 297 D CB 0.438 41.199 40.800 -0.065 0.000 1.065 297 D HN 0.048 nan 8.370 nan 0.000 0.486 298 L N 0.682 121.818 121.223 -0.146 0.000 2.450 298 L HA -0.162 4.177 4.340 -0.000 0.000 0.224 298 L C 2.466 179.149 176.870 -0.311 0.000 1.149 298 L CA 0.859 55.557 54.840 -0.238 0.000 0.816 298 L CB -0.336 41.628 42.059 -0.159 0.000 0.932 298 L HN 0.112 nan 8.230 nan 0.000 0.449 299 K N 0.602 120.850 120.400 -0.254 0.000 2.127 299 K HA -0.212 4.108 4.320 -0.000 0.000 0.208 299 K C 1.791 177.903 176.600 -0.814 0.000 1.047 299 K CA 2.026 58.112 56.287 -0.336 0.000 0.927 299 K CB -1.015 31.408 32.500 -0.128 0.000 0.716 299 K HN 0.356 nan 8.250 nan 0.000 0.450 300 V N 0.452 119.893 119.914 -0.788 0.000 2.913 300 V HA -0.165 3.955 4.120 -0.000 0.000 0.260 300 V C 2.337 177.913 176.094 -0.863 0.000 1.098 300 V CA 1.862 63.468 62.300 -1.157 0.000 1.121 300 V CB -1.280 30.004 31.823 -0.898 0.000 0.714 300 V HN 0.585 nan 8.190 nan 0.000 0.487 301 T N -1.972 112.251 114.554 -0.552 0.000 3.051 301 T HA -0.138 4.211 4.350 -0.000 0.000 0.269 301 T C 1.699 176.274 174.700 -0.207 0.000 1.127 301 T CA 1.485 63.400 62.100 -0.309 0.000 1.107 301 T CB -0.512 68.046 68.868 -0.517 0.000 0.898 301 T HN 0.653 nan 8.240 nan 0.000 0.517 302 Q N 0.051 119.625 119.800 -0.377 0.000 2.432 302 Q HA 0.179 4.518 4.340 -0.000 0.000 0.205 302 Q C -0.061 176.042 176.000 0.172 0.000 0.945 302 Q CA 0.253 56.001 55.803 -0.092 0.000 0.924 302 Q CB 0.067 28.788 28.738 -0.028 0.000 1.016 302 Q HN 0.930 nan 8.270 nan 0.000 0.503 303 W N -1.171 120.275 121.300 0.244 0.000 3.029 303 W HA 0.507 5.167 4.660 -0.001 0.000 0.339 303 W C -1.152 175.596 176.519 0.383 0.000 1.198 303 W CA -1.282 56.226 57.345 0.272 0.000 1.148 303 W CB 0.506 30.123 29.460 0.262 0.000 1.451 303 W HN -0.332 nan 8.180 nan 0.000 0.564 304 D N 2.148 122.910 120.400 0.603 0.000 2.382 304 D HA 0.173 4.813 4.640 -0.000 0.000 0.245 304 D C -0.149 176.644 176.300 0.822 0.000 1.120 304 D CA 0.726 55.041 54.000 0.525 0.000 0.890 304 D CB 0.578 41.576 40.800 0.331 0.000 1.201 304 D HN 0.576 nan 8.370 nan 0.000 0.433 305 W N 0.755 122.370 121.300 0.524 0.000 3.146 305 W HA 0.516 5.176 4.660 -0.000 0.000 0.319 305 W C -1.492 175.362 176.519 0.559 0.000 1.258 305 W CA -0.869 56.855 57.345 0.631 0.000 1.189 305 W CB 1.058 30.916 29.460 0.662 0.000 1.412 305 W HN 0.295 nan 8.180 nan 0.000 0.567 306 E N 1.662 122.368 120.200 0.842 0.000 2.278 306 E HA 0.573 4.923 4.350 -0.000 0.000 0.272 306 E C -1.357 175.698 176.600 0.758 0.000 0.890 306 E CA -0.468 56.276 56.400 0.573 0.000 0.770 306 E CB 2.215 32.307 29.700 0.653 0.000 1.212 306 E HN 0.645 nan 8.360 nan 0.000 0.415 307 A N 2.686 125.841 122.820 0.559 0.000 2.303 307 A HA 0.662 4.982 4.320 -0.000 0.000 0.317 307 A C -0.177 177.699 177.584 0.486 0.000 1.149 307 A CA -0.554 51.849 52.037 0.610 0.000 0.822 307 A CB 0.392 19.709 19.000 0.528 0.000 1.131 307 A HN 0.768 nan 8.150 nan 0.000 0.493 308 C N 1.077 120.702 119.300 0.543 0.000 2.614 308 C HA 0.944 5.404 4.460 -0.000 0.000 0.320 308 C C -0.323 174.929 174.990 0.436 0.000 1.200 308 C CA -0.834 58.503 59.018 0.531 0.000 1.700 308 C CB 0.221 28.375 27.740 0.690 0.000 2.275 308 C HN 1.103 nan 8.230 nan 0.000 0.492 309 M N 1.494 121.235 119.600 0.235 0.000 2.569 309 M HA 0.754 5.233 4.480 -0.000 0.000 0.279 309 M C -0.493 175.570 176.300 -0.395 0.000 1.253 309 M CA -0.189 55.084 55.300 -0.044 0.000 0.867 309 M CB 2.124 34.698 32.600 -0.043 0.000 1.727 309 M HN 0.818 nan 8.290 nan 0.000 0.467 310 T N -1.186 112.993 114.554 -0.626 0.000 2.945 310 T HA 0.611 4.961 4.350 -0.000 0.000 0.286 310 T C 0.745 175.134 174.700 -0.519 0.000 1.025 310 T CA -0.882 60.761 62.100 -0.761 0.000 1.039 310 T CB 1.610 69.842 68.868 -1.061 0.000 1.068 310 T HN 0.719 nan 8.240 nan 0.000 0.497 311 I N 0.680 120.928 120.570 -0.536 0.000 2.235 311 I HA 0.122 4.292 4.170 -0.000 0.000 0.241 311 I C -1.480 174.242 176.117 -0.658 0.000 1.085 311 I CA -0.335 60.656 61.300 -0.515 0.000 1.378 311 I CB -0.816 36.934 38.000 -0.416 0.000 1.076 311 I HN 0.458 nan 8.210 nan 0.000 0.415 312 P HA -0.017 nan 4.420 nan 0.000 0.289 312 P C 0.570 177.556 177.300 -0.523 0.000 1.299 312 P CA 0.024 62.618 63.100 -0.843 0.000 0.766 312 P CB 0.424 31.438 31.700 -1.143 0.000 1.226 313 E N -0.328 119.647 120.200 -0.375 0.000 2.077 313 E HA -0.213 4.136 4.350 -0.000 0.000 0.193 313 E C 0.136 176.591 176.600 -0.241 0.000 0.989 313 E CA 1.209 57.470 56.400 -0.232 0.000 0.800 313 E CB -0.048 29.566 29.700 -0.143 0.000 0.746 313 E HN 0.261 nan 8.360 nan 0.000 0.452 314 N N 0.250 118.793 118.700 -0.263 0.000 2.884 314 N HA 0.042 4.782 4.740 -0.000 0.000 0.211 314 N C -2.175 173.244 175.510 -0.151 0.000 1.442 314 N CA -0.205 52.733 53.050 -0.187 0.000 0.757 314 N CB 0.725 39.200 38.487 -0.020 0.000 1.461 314 N HN -0.058 nan 8.380 nan 0.000 0.557 315 Q N 1.181 120.786 119.800 -0.325 0.000 2.275 315 Q HA 0.278 4.618 4.340 -0.000 0.000 0.266 315 Q C -0.189 175.666 176.000 -0.241 0.000 1.002 315 Q CA -0.328 55.408 55.803 -0.112 0.000 0.761 315 Q CB 1.071 29.778 28.738 -0.051 0.000 1.255 315 Q HN 0.501 nan 8.270 nan 0.000 0.446 316 W N 1.592 122.832 121.300 -0.101 0.000 2.780 316 W HA 0.275 4.935 4.660 -0.001 0.000 0.272 316 W C 1.357 177.777 176.519 -0.165 0.000 1.116 316 W CA 0.453 57.590 57.345 -0.347 0.000 1.600 316 W CB -0.010 28.940 29.460 -0.850 0.000 1.086 316 W HN 0.643 nan 8.180 nan 0.000 0.584 317 G N -0.307 108.561 108.800 0.114 0.000 2.606 317 G HA2 0.091 4.050 3.960 -0.000 0.000 0.252 317 G HA3 0.091 4.050 3.960 -0.000 0.000 0.252 317 G C -1.371 173.812 174.900 0.471 0.000 1.206 317 G CA -0.608 44.699 45.100 0.345 0.000 0.861 317 G HN 0.044 nan 8.290 nan 0.000 0.561 318 Y N 1.323 121.912 120.300 0.480 0.000 2.802 318 Y HA 0.083 4.632 4.550 -0.000 0.000 0.333 318 Y C 0.446 176.574 175.900 0.380 0.000 1.244 318 Y CA 0.394 58.716 58.100 0.370 0.000 1.558 318 Y CB 0.015 38.649 38.460 0.290 0.000 1.233 318 Y HN 0.500 nan 8.280 nan 0.000 0.547 319 H N 7.135 125.994 119.070 -0.351 0.000 2.489 319 H HA 0.210 4.765 4.556 -0.000 0.000 0.343 319 H C 0.396 175.344 175.328 -0.633 0.000 1.086 319 H CA -0.558 55.359 56.048 -0.218 0.000 1.198 319 H CB 1.671 31.519 29.762 0.144 0.000 1.490 319 H HN 0.896 nan 8.280 nan 0.000 0.504 320 K N 2.137 122.351 120.400 -0.310 0.000 2.365 320 K HA -0.047 4.273 4.320 -0.000 0.000 0.199 320 K C -0.227 176.432 176.600 0.099 0.000 1.045 320 K CA 0.882 57.107 56.287 -0.102 0.000 0.962 320 K CB 0.569 33.132 32.500 0.106 0.000 0.759 320 K HN 0.138 nan 8.250 nan 0.000 0.469 321 D N -0.273 120.378 120.400 0.419 0.000 2.389 321 D HA 0.093 4.733 4.640 -0.000 0.000 0.256 321 D C -0.854 175.623 176.300 0.296 0.000 1.239 321 D CA -0.724 53.458 54.000 0.303 0.000 0.925 321 D CB 0.285 41.255 40.800 0.283 0.000 1.145 321 D HN 0.126 nan 8.370 nan 0.000 0.542 322 W N 2.030 123.306 121.300 -0.039 0.000 3.180 322 W HA 0.049 4.709 4.660 -0.000 0.000 0.254 322 W C 2.054 178.511 176.519 -0.104 0.000 1.318 322 W CA 0.197 57.476 57.345 -0.110 0.000 1.608 322 W CB -0.420 28.980 29.460 -0.100 0.000 1.124 322 W HN 0.453 nan 8.180 nan 0.000 0.694 323 S N -1.131 114.644 115.700 0.125 0.000 2.562 323 S HA -0.033 4.437 4.470 -0.000 0.000 0.221 323 S C 1.630 176.230 174.600 -0.001 0.000 0.975 323 S CA 0.407 58.636 58.200 0.048 0.000 0.918 323 S CB -0.508 62.726 63.200 0.056 0.000 0.772 323 S HN 0.256 nan 8.310 nan 0.000 0.531 324 L N 1.801 123.005 121.223 -0.031 0.000 2.291 324 L HA 0.132 4.472 4.340 -0.000 0.000 0.214 324 L C 1.381 178.192 176.870 -0.098 0.000 1.120 324 L CA 0.647 55.447 54.840 -0.068 0.000 0.799 324 L CB -0.451 41.545 42.059 -0.105 0.000 0.925 324 L HN 0.576 nan 8.230 nan 0.000 0.446 325 S N -2.866 112.753 115.700 -0.136 0.000 2.720 325 S HA 0.327 4.797 4.470 -0.000 0.000 0.287 325 S C -0.991 173.539 174.600 -0.117 0.000 1.168 325 S CA -0.805 57.321 58.200 -0.124 0.000 0.832 325 S CB 1.194 64.288 63.200 -0.176 0.000 1.166 325 S HN 0.023 nan 8.310 nan 0.000 0.493 326 Y N 1.323 121.514 120.300 -0.181 0.000 2.425 326 Y HA 0.508 5.057 4.550 -0.000 0.000 0.331 326 Y C -0.593 175.161 175.900 -0.242 0.000 1.157 326 Y CA -0.098 57.901 58.100 -0.168 0.000 1.372 326 Y CB 0.536 38.914 38.460 -0.137 0.000 1.253 326 Y HN 0.541 nan 8.280 nan 0.000 0.536 327 V N 7.616 126.896 119.914 -1.056 0.000 2.384 327 V HA 0.257 4.377 4.120 -0.000 0.000 0.287 327 V C -0.265 175.237 176.094 -0.986 0.000 1.020 327 V CA -1.289 60.503 62.300 -0.846 0.000 0.850 327 V CB 1.198 32.714 31.823 -0.511 0.000 0.987 327 V HN 0.687 nan 8.190 nan 0.000 0.436 328 K N 2.586 122.635 120.400 -0.585 0.000 2.414 328 K HA 0.280 4.599 4.320 -0.000 0.000 0.272 328 K C 0.701 177.181 176.600 -0.200 0.000 0.993 328 K CA -0.061 56.058 56.287 -0.279 0.000 0.964 328 K CB 0.559 32.969 32.500 -0.149 0.000 0.925 328 K HN 0.879 nan 8.250 nan 0.000 0.487 329 T N -0.499 114.007 114.554 -0.080 0.000 2.874 329 T HA 0.172 4.521 4.350 -0.000 0.000 0.281 329 T C -1.914 172.763 174.700 -0.038 0.000 0.994 329 T CA -1.904 60.172 62.100 -0.041 0.000 1.015 329 T CB 1.181 70.055 68.868 0.011 0.000 1.028 329 T HN 0.223 nan 8.240 nan 0.000 0.523 330 P HA -0.006 nan 4.420 nan 0.000 0.215 330 P C 1.559 178.827 177.300 -0.055 0.000 1.153 330 P CA 0.962 64.045 63.100 -0.029 0.000 0.853 330 P CB -0.100 31.602 31.700 0.003 0.000 0.788 331 I N -0.564 119.988 120.570 -0.029 0.000 2.286 331 I HA -0.223 3.947 4.170 -0.000 0.000 0.248 331 I C 2.188 178.292 176.117 -0.021 0.000 1.115 331 I CA 1.447 62.734 61.300 -0.022 0.000 1.392 331 I CB -0.600 37.422 38.000 0.038 0.000 1.065 331 I HN 0.013 nan 8.210 nan 0.000 0.418 332 E N 0.239 120.426 120.200 -0.022 0.000 2.110 332 E HA -0.174 4.176 4.350 -0.000 0.000 0.193 332 E C 2.310 178.857 176.600 -0.088 0.000 0.988 332 E CA 1.263 57.639 56.400 -0.040 0.000 0.804 332 E CB -0.000 29.706 29.700 0.010 0.000 0.745 332 E HN 0.322 nan 8.360 nan 0.000 0.458 333 V N 1.207 121.065 119.914 -0.094 0.000 2.379 333 V HA -0.216 3.903 4.120 -0.000 0.000 0.245 333 V C 2.205 178.213 176.094 -0.143 0.000 1.044 333 V CA 1.328 63.560 62.300 -0.114 0.000 1.036 333 V CB -0.319 31.440 31.823 -0.107 0.000 0.664 333 V HN 0.244 nan 8.190 nan 0.000 0.453 334 I N 0.243 120.711 120.570 -0.169 0.000 2.286 334 I HA -0.258 3.911 4.170 -0.000 0.000 0.248 334 I C 2.478 178.454 176.117 -0.234 0.000 1.115 334 I CA 1.861 63.003 61.300 -0.263 0.000 1.392 334 I CB -0.465 37.230 38.000 -0.507 0.000 1.065 334 I HN 0.421 nan 8.210 nan 0.000 0.418 335 D N 1.185 121.415 120.400 -0.284 0.000 2.116 335 D HA -0.225 4.415 4.640 -0.000 0.000 0.193 335 D C 2.298 178.347 176.300 -0.419 0.000 0.998 335 D CA 1.584 55.189 54.000 -0.660 0.000 0.836 335 D CB 0.091 40.551 40.800 -0.565 0.000 0.951 335 D HN 0.313 nan 8.370 nan 0.000 0.449 336 R N -0.102 120.253 120.500 -0.242 0.000 2.092 336 R HA -0.033 4.307 4.340 -0.000 0.000 0.231 336 R C 2.659 178.853 176.300 -0.177 0.000 1.119 336 R CA 0.711 56.702 56.100 -0.182 0.000 0.970 336 R CB -0.121 30.102 30.300 -0.129 0.000 0.864 336 R HN 0.304 nan 8.270 nan 0.000 0.440 337 I N 0.012 120.483 120.570 -0.165 0.000 2.179 337 I HA -0.268 3.902 4.170 -0.000 0.000 0.242 337 I C 2.140 178.170 176.117 -0.146 0.000 1.088 337 I CA 1.215 62.439 61.300 -0.127 0.000 1.357 337 I CB -0.228 37.712 38.000 -0.099 0.000 1.051 337 I HN -0.029 nan 8.210 nan 0.000 0.409 338 V N 0.170 119.971 119.914 -0.187 0.000 2.358 338 V HA -0.337 3.783 4.120 -0.000 0.000 0.246 338 V C 2.404 178.238 176.094 -0.434 0.000 1.047 338 V CA 2.230 64.422 62.300 -0.180 0.000 1.035 338 V CB -1.040 30.808 31.823 0.041 0.000 0.658 338 V HN 0.515 nan 8.190 nan 0.000 0.452 339 H N 0.426 118.934 119.070 -0.937 0.000 2.289 339 H HA -0.263 4.293 4.556 -0.000 0.000 0.294 339 H C 2.264 177.430 175.328 -0.271 0.000 1.095 339 H CA 1.857 57.358 56.048 -0.912 0.000 1.256 339 H CB -0.002 29.395 29.762 -0.607 0.000 1.359 339 H HN 0.414 nan 8.280 nan 0.000 0.487 340 A N 0.168 122.989 122.820 0.002 0.000 1.865 340 A HA -0.175 4.144 4.320 -0.000 0.000 0.217 340 A C 2.687 180.243 177.584 -0.046 0.000 1.191 340 A CA 1.929 53.975 52.037 0.014 0.000 0.623 340 A CB -0.997 17.912 19.000 -0.151 0.000 0.826 340 A HN 0.347 nan 8.150 nan 0.000 0.444 341 V N 1.137 121.011 119.914 -0.067 0.000 2.407 341 V HA -0.254 3.866 4.120 -0.000 0.000 0.248 341 V C 2.941 179.094 176.094 0.099 0.000 1.055 341 V CA 2.363 64.653 62.300 -0.017 0.000 1.049 341 V CB -1.075 30.743 31.823 -0.008 0.000 0.662 341 V HN 0.834 nan 8.190 nan 0.000 0.455 342 S N -0.500 115.272 115.700 0.121 0.000 2.442 342 S HA -0.099 4.371 4.470 -0.000 0.000 0.236 342 S C 1.548 176.366 174.600 0.365 0.000 1.007 342 S CA 1.395 59.741 58.200 0.243 0.000 0.965 342 S CB -0.412 62.929 63.200 0.236 0.000 0.773 342 S HN 0.586 nan 8.310 nan 0.000 0.504 343 M N 0.773 120.573 119.600 0.333 0.000 2.576 343 M HA 0.346 4.826 4.480 -0.000 0.000 0.322 343 M C 1.117 177.672 176.300 0.425 0.000 1.184 343 M CA 0.308 55.821 55.300 0.355 0.000 0.967 343 M CB 0.834 33.661 32.600 0.379 0.000 1.372 343 M HN 0.523 nan 8.290 nan 0.000 0.509 344 G N 0.580 109.546 108.800 0.275 0.000 2.136 344 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.242 344 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.242 344 G C 0.090 174.881 174.900 -0.181 0.000 0.989 344 G CA -0.074 45.126 45.100 0.167 0.000 0.682 344 G HN 0.628 nan 8.290 nan 0.000 0.522 345 G N -0.805 107.613 108.800 -0.636 0.000 2.511 345 G HA2 0.616 4.575 3.960 -0.000 0.000 0.318 345 G HA3 0.616 4.575 3.960 -0.000 0.000 0.318 345 G C -0.412 174.040 174.900 -0.747 0.000 1.210 345 G CA -0.703 43.440 45.100 -1.595 0.000 0.969 345 G HN 0.236 nan 8.290 nan 0.000 0.484 346 N N -0.629 117.761 118.700 -0.516 0.000 2.493 346 N HA 0.628 5.368 4.740 -0.000 0.000 0.275 346 N C -0.304 175.126 175.510 -0.133 0.000 1.186 346 N CA -0.344 52.594 53.050 -0.186 0.000 0.978 346 N CB 1.607 40.081 38.487 -0.021 0.000 1.184 346 N HN 0.468 nan 8.380 nan 0.000 0.487 347 M N 0.840 120.416 119.600 -0.040 0.000 2.393 347 M HA 0.527 5.006 4.480 -0.000 0.000 0.299 347 M C -1.989 174.310 176.300 -0.001 0.000 1.103 347 M CA -0.701 54.605 55.300 0.010 0.000 0.910 347 M CB 1.642 34.224 32.600 -0.030 0.000 1.659 347 M HN 0.166 nan 8.290 nan 0.000 0.445 348 V N 5.178 125.133 119.914 0.069 0.000 2.483 348 V HA 0.600 4.720 4.120 -0.000 0.000 0.297 348 V C -0.885 175.283 176.094 0.124 0.000 1.027 348 V CA -0.884 61.431 62.300 0.026 0.000 0.855 348 V CB 1.713 33.580 31.823 0.073 0.000 0.995 348 V HN 0.694 nan 8.190 nan 0.000 0.424 349 V N 4.215 124.171 119.914 0.070 0.000 2.383 349 V HA 0.318 4.438 4.120 -0.000 0.000 0.275 349 V C 0.293 176.426 176.094 0.066 0.000 1.036 349 V CA -0.529 61.780 62.300 0.015 0.000 0.889 349 V CB 1.463 33.262 31.823 -0.039 0.000 0.985 349 V HN 0.951 nan 8.190 nan 0.000 0.459 350 N N 3.664 122.347 118.700 -0.029 0.000 2.525 350 N HA 0.478 5.218 4.740 -0.000 0.000 0.271 350 N C -1.237 174.140 175.510 -0.222 0.000 1.194 350 N CA 0.036 53.142 53.050 0.094 0.000 0.964 350 N CB 0.529 39.020 38.487 0.006 0.000 1.126 350 N HN 0.416 nan 8.380 nan 0.000 0.452 351 F N 0.072 120.193 119.950 0.285 0.000 2.565 351 F HA 0.489 5.016 4.527 -0.000 0.000 0.313 351 F C 0.793 176.804 175.800 0.352 0.000 1.091 351 F CA -0.970 57.211 58.000 0.301 0.000 0.915 351 F CB 2.530 41.718 39.000 0.314 0.000 1.208 351 F HN 0.529 nan 8.300 nan 0.000 0.453 352 G N 3.198 112.289 108.800 0.486 0.000 3.678 352 G HA2 0.523 4.483 3.960 -0.000 0.000 0.344 352 G HA3 0.523 4.483 3.960 -0.000 0.000 0.344 352 G C -3.090 171.995 174.900 0.309 0.000 1.450 352 G CA -1.613 43.761 45.100 0.457 0.000 1.078 352 G HN 0.184 nan 8.290 nan 0.000 0.474 353 P HA 0.022 nan 4.420 nan 0.000 0.267 353 P C 0.400 177.535 177.300 -0.275 0.000 1.200 353 P CA 0.067 62.787 63.100 -0.634 0.000 0.772 353 P CB 0.734 31.536 31.700 -1.497 0.000 0.855 354 Q N 0.921 120.475 119.800 -0.411 0.000 2.524 354 Q HA 0.130 4.470 4.340 -0.000 0.000 0.246 354 Q C 1.586 177.492 176.000 -0.155 0.000 1.063 354 Q CA 0.068 55.547 55.803 -0.540 0.000 0.945 354 Q CB 0.155 28.596 28.738 -0.496 0.000 1.292 354 Q HN 0.479 nan 8.270 nan 0.000 0.518 355 A N 1.908 124.594 122.820 -0.223 0.000 1.978 355 A HA -0.227 4.093 4.320 -0.000 0.000 0.220 355 A C 1.382 178.863 177.584 -0.171 0.000 1.170 355 A CA 2.028 53.995 52.037 -0.117 0.000 0.636 355 A CB -0.511 18.385 19.000 -0.173 0.000 0.810 355 A HN 0.902 nan 8.150 nan 0.000 0.448 356 D N -2.177 118.130 120.400 -0.156 0.000 2.363 356 D HA 0.235 4.874 4.640 -0.000 0.000 0.220 356 D C 1.209 177.486 176.300 -0.038 0.000 0.994 356 D CA 1.095 55.017 54.000 -0.131 0.000 0.890 356 D CB -0.606 40.128 40.800 -0.110 0.000 0.906 356 D HN 0.867 nan 8.370 nan 0.000 0.530 357 G N -0.201 108.630 108.800 0.051 0.000 2.175 357 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.244 357 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.244 357 G C -0.138 174.839 174.900 0.128 0.000 0.982 357 G CA 0.180 45.360 45.100 0.133 0.000 0.641 357 G HN 0.574 nan 8.290 nan 0.000 0.527 358 D N -0.640 119.725 120.400 -0.058 0.000 2.440 358 D HA 0.703 5.343 4.640 -0.000 0.000 0.258 358 D C -0.012 176.067 176.300 -0.369 0.000 1.092 358 D CA -0.683 53.270 54.000 -0.078 0.000 1.016 358 D CB 0.656 41.452 40.800 -0.007 0.000 1.141 358 D HN -0.030 nan 8.370 nan 0.000 0.552 359 F N 0.437 120.268 119.950 -0.198 0.000 2.422 359 F HA 0.355 4.882 4.527 -0.001 0.000 0.333 359 F C 1.140 176.876 175.800 -0.107 0.000 1.095 359 F CA -0.986 56.898 58.000 -0.194 0.000 1.038 359 F CB 1.023 39.875 39.000 -0.247 0.000 1.156 359 F HN 0.160 nan 8.300 nan 0.000 0.483 360 R N 2.894 123.446 120.500 0.087 0.000 2.738 360 R HA 0.198 4.538 4.340 -0.000 0.000 0.268 360 R C -2.297 174.011 176.300 0.013 0.000 1.062 360 R CA -1.086 55.019 56.100 0.009 0.000 1.158 360 R CB -0.170 30.075 30.300 -0.092 0.000 1.046 360 R HN 0.278 nan 8.270 nan 0.000 0.493 361 P HA -0.124 nan 4.420 nan 0.000 0.217 361 P C 0.411 177.721 177.300 0.018 0.000 1.150 361 P CA 1.283 64.388 63.100 0.007 0.000 0.832 361 P CB 0.152 31.853 31.700 0.002 0.000 0.787 362 E N -0.085 120.111 120.200 -0.008 0.000 2.110 362 E HA -0.176 4.173 4.350 -0.000 0.000 0.193 362 E C 1.955 178.627 176.600 0.121 0.000 0.988 362 E CA 1.124 57.562 56.400 0.065 0.000 0.804 362 E CB -0.615 29.157 29.700 0.119 0.000 0.745 362 E HN 0.419 nan 8.360 nan 0.000 0.458 363 E N 0.517 120.788 120.200 0.117 0.000 2.107 363 E HA -0.115 4.235 4.350 -0.000 0.000 0.191 363 E C 1.833 178.560 176.600 0.212 0.000 0.982 363 E CA 0.743 57.297 56.400 0.257 0.000 0.809 363 E CB 0.036 29.985 29.700 0.415 0.000 0.756 363 E HN 0.161 nan 8.360 nan 0.000 0.459 364 K N 0.599 121.052 120.400 0.089 0.000 2.057 364 K HA -0.101 4.219 4.320 -0.000 0.000 0.207 364 K C 2.200 178.816 176.600 0.027 0.000 1.049 364 K CA 1.078 57.367 56.287 0.003 0.000 0.931 364 K CB -0.113 32.380 32.500 -0.012 0.000 0.714 364 K HN 0.026 nan 8.250 nan 0.000 0.440 365 A N 1.344 124.194 122.820 0.050 0.000 1.902 365 A HA -0.207 4.113 4.320 -0.000 0.000 0.217 365 A C 2.150 179.773 177.584 0.064 0.000 1.181 365 A CA 1.626 53.693 52.037 0.049 0.000 0.623 365 A CB -0.431 18.599 19.000 0.049 0.000 0.818 365 A HN 0.259 nan 8.150 nan 0.000 0.443 366 M N 0.392 120.046 119.600 0.090 0.000 2.086 366 M HA -0.048 4.432 4.480 -0.000 0.000 0.261 366 M C 2.164 178.534 176.300 0.116 0.000 1.067 366 M CA 1.954 57.309 55.300 0.090 0.000 1.116 366 M CB -0.706 31.940 32.600 0.077 0.000 1.348 366 M HN 0.359 nan 8.290 nan 0.000 0.407 367 A N -1.209 121.706 122.820 0.159 0.000 1.908 367 A HA -0.167 4.152 4.320 -0.000 0.000 0.218 367 A C 2.229 179.842 177.584 0.048 0.000 1.181 367 A CA 2.400 54.503 52.037 0.110 0.000 0.627 367 A CB -1.466 17.503 19.000 -0.051 0.000 0.818 367 A HN 0.599 nan 8.150 nan 0.000 0.445 368 T N 0.130 114.702 114.554 0.031 0.000 2.777 368 T HA 0.015 4.364 4.350 -0.000 0.000 0.266 368 T C 2.242 176.978 174.700 0.061 0.000 1.040 368 T CA 1.559 63.676 62.100 0.029 0.000 1.141 368 T CB -0.439 68.439 68.868 0.017 0.000 0.868 368 T HN 0.599 nan 8.240 nan 0.000 0.444 369 A N 1.158 124.020 122.820 0.071 0.000 1.877 369 A HA -0.012 4.307 4.320 -0.000 0.000 0.216 369 A C 2.287 179.949 177.584 0.129 0.000 1.186 369 A CA 1.215 53.307 52.037 0.092 0.000 0.620 369 A CB -0.796 18.247 19.000 0.071 0.000 0.822 369 A HN 0.513 nan 8.150 nan 0.000 0.443 370 I N -0.282 120.356 120.570 0.113 0.000 2.226 370 I HA -0.216 3.954 4.170 -0.000 0.000 0.245 370 I C 2.694 178.925 176.117 0.190 0.000 1.100 370 I CA 1.120 62.504 61.300 0.140 0.000 1.374 370 I CB -0.629 37.433 38.000 0.102 0.000 1.057 370 I HN 0.412 nan 8.210 nan 0.000 0.413 371 G N 0.878 109.758 108.800 0.133 0.000 2.440 371 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.218 371 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.218 371 G C 1.738 176.713 174.900 0.125 0.000 1.154 371 G CA 0.596 45.765 45.100 0.115 0.000 0.767 371 G HN 0.325 nan 8.290 nan 0.000 0.552 372 K N -0.970 119.507 120.400 0.129 0.000 2.057 372 K HA -0.113 4.207 4.320 -0.000 0.000 0.207 372 K C 2.158 178.851 176.600 0.154 0.000 1.049 372 K CA 1.152 57.505 56.287 0.110 0.000 0.931 372 K CB -0.235 32.330 32.500 0.108 0.000 0.714 372 K HN 0.480 nan 8.250 nan 0.000 0.440 373 W N 1.249 122.592 121.300 0.072 0.000 2.409 373 W HA -0.122 4.538 4.660 -0.001 0.000 0.299 373 W C 1.900 178.495 176.519 0.126 0.000 1.203 373 W CA 0.942 58.373 57.345 0.143 0.000 1.298 373 W CB 0.117 29.669 29.460 0.153 0.000 1.127 373 W HN -0.084 nan 8.180 nan 0.000 0.528 374 M N 0.327 120.146 119.600 0.366 0.000 2.213 374 M HA -0.198 4.282 4.480 -0.000 0.000 0.263 374 M C 1.738 178.064 176.300 0.043 0.000 1.062 374 M CA 1.735 57.156 55.300 0.201 0.000 1.105 374 M CB -1.997 30.750 32.600 0.246 0.000 1.385 374 M HN 0.189 nan 8.290 nan 0.000 0.417 375 N N 0.347 119.058 118.700 0.018 0.000 2.223 375 N HA -0.167 4.573 4.740 -0.000 0.000 0.185 375 N C 1.770 177.170 175.510 -0.184 0.000 1.016 375 N CA 1.309 54.333 53.050 -0.043 0.000 0.863 375 N CB 0.022 38.487 38.487 -0.037 0.000 0.983 375 N HN 0.280 nan 8.380 nan 0.000 0.429 376 R N -1.737 118.550 120.500 -0.355 0.000 2.080 376 R HA 0.059 4.399 4.340 -0.000 0.000 0.222 376 R C 0.704 176.487 176.300 -0.862 0.000 1.107 376 R CA 1.170 56.863 56.100 -0.679 0.000 0.980 376 R CB -0.006 29.716 30.300 -0.962 0.000 0.879 376 R HN 0.289 nan 8.270 nan 0.000 0.439 377 Y N -1.677 118.253 120.300 -0.618 0.000 2.500 377 Y HA 0.383 4.933 4.550 -0.000 0.000 0.246 377 Y C 1.678 177.243 175.900 -0.557 0.000 1.146 377 Y CA -0.071 57.566 58.100 -0.772 0.000 1.230 377 Y CB 0.635 38.145 38.460 -1.582 0.000 1.214 377 Y HN 0.150 nan 8.280 nan 0.000 0.526 378 G N 0.388 109.042 108.800 -0.245 0.000 2.501 378 G HA2 -0.287 3.672 3.960 -0.000 0.000 0.220 378 G HA3 -0.287 3.672 3.960 -0.000 0.000 0.220 378 G C 1.719 176.517 174.900 -0.171 0.000 1.114 378 G CA 0.822 45.794 45.100 -0.213 0.000 0.757 378 G HN 0.322 nan 8.290 nan 0.000 0.559 379 K N 0.463 120.769 120.400 -0.157 0.000 2.211 379 K HA 0.037 4.357 4.320 -0.000 0.000 0.204 379 K C 2.417 178.723 176.600 -0.490 0.000 1.047 379 K CA 1.072 57.242 56.287 -0.195 0.000 0.935 379 K CB -0.171 32.220 32.500 -0.182 0.000 0.728 379 K HN 0.250 nan 8.250 nan 0.000 0.452 380 A N -0.160 122.284 122.820 -0.626 0.000 2.251 380 A HA 0.088 4.408 4.320 -0.000 0.000 0.209 380 A C 1.506 178.970 177.584 -0.200 0.000 1.187 380 A CA 0.352 51.982 52.037 -0.679 0.000 0.823 380 A CB 0.299 19.015 19.000 -0.474 0.000 0.846 380 A HN 0.132 nan 8.150 nan 0.000 0.486 381 V N -1.993 117.797 119.914 -0.207 0.000 2.870 381 V HA 0.107 4.227 4.120 -0.000 0.000 0.232 381 V C 0.424 176.431 176.094 -0.144 0.000 1.161 381 V CA -0.040 62.147 62.300 -0.189 0.000 1.204 381 V CB -0.847 30.782 31.823 -0.324 0.000 1.003 381 V HN 0.426 nan 8.190 nan 0.000 0.499 382 Y N 0.867 121.177 120.300 0.017 0.000 2.620 382 Y HA 0.402 4.952 4.550 -0.000 0.000 0.330 382 Y C 1.195 177.114 175.900 0.032 0.000 1.186 382 Y CA 0.035 58.147 58.100 0.020 0.000 1.467 382 Y CB -0.414 38.051 38.460 0.008 0.000 1.262 382 Y HN 0.390 nan 8.280 nan 0.000 0.550 383 A N 0.585 123.524 122.820 0.198 0.000 2.816 383 A HA -0.255 4.065 4.320 -0.000 0.000 0.270 383 A C 0.186 177.849 177.584 0.131 0.000 1.413 383 A CA 0.685 52.806 52.037 0.139 0.000 0.866 383 A CB -2.159 16.917 19.000 0.126 0.000 1.032 383 A HN 0.663 nan 8.150 nan 0.000 0.642 384 C N -0.517 118.857 119.300 0.122 0.000 2.345 384 C HA 0.909 5.368 4.460 -0.000 0.000 0.370 384 C C 0.482 175.547 174.990 0.124 0.000 1.209 384 C CA -0.076 59.024 59.018 0.138 0.000 2.133 384 C CB 1.633 29.462 27.740 0.147 0.000 2.293 384 C HN 0.749 nan 8.230 nan 0.000 0.544 385 D N -2.009 118.479 120.400 0.147 0.000 2.677 385 D HA 0.215 4.855 4.640 -0.000 0.000 0.298 385 D C -1.487 174.942 176.300 0.216 0.000 1.250 385 D CA -0.439 53.660 54.000 0.166 0.000 0.888 385 D CB 0.845 41.738 40.800 0.155 0.000 1.397 385 D HN 0.464 nan 8.370 nan 0.000 0.461 386 Y N 1.124 121.494 120.300 0.116 0.000 2.717 386 Y HA 0.319 4.868 4.550 -0.000 0.000 0.330 386 Y C 0.733 176.700 175.900 0.111 0.000 1.217 386 Y CA 0.591 58.768 58.100 0.128 0.000 1.506 386 Y CB 0.826 39.362 38.460 0.127 0.000 1.268 386 Y HN 0.342 nan 8.280 nan 0.000 0.561 387 A N 4.367 126.962 122.820 -0.374 0.000 2.147 387 A HA 0.311 4.631 4.320 -0.000 0.000 0.211 387 A C 1.752 179.053 177.584 -0.473 0.000 1.160 387 A CA 0.507 52.317 52.037 -0.378 0.000 0.781 387 A CB -0.951 17.835 19.000 -0.357 0.000 0.842 387 A HN 1.806 nan 8.150 nan 0.000 0.475 388 G N -1.676 106.408 108.800 -1.193 0.000 2.160 388 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.251 388 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.251 388 G C -0.167 174.673 174.900 -0.099 0.000 1.008 388 G CA 0.396 45.091 45.100 -0.675 0.000 0.724 388 G HN 0.272 nan 8.290 nan 0.000 0.514 389 F N 0.417 120.110 119.950 -0.428 0.000 2.425 389 F HA 0.531 5.058 4.527 -0.000 0.000 0.331 389 F C 0.792 176.523 175.800 -0.114 0.000 1.085 389 F CA -1.861 55.921 58.000 -0.364 0.000 1.028 389 F CB 1.287 39.727 39.000 -0.935 0.000 1.177 389 F HN 0.162 nan 8.300 nan 0.000 0.487 390 E N 2.217 122.486 120.200 0.116 0.000 2.415 390 E HA -0.019 4.331 4.350 -0.000 0.000 0.263 390 E C -0.343 176.397 176.600 0.232 0.000 0.995 390 E CA -0.445 56.044 56.400 0.147 0.000 0.915 390 E CB 0.573 30.323 29.700 0.084 0.000 0.951 390 E HN 0.409 nan 8.360 nan 0.000 0.449 391 K N 3.388 123.877 120.400 0.149 0.000 2.489 391 K HA -0.054 4.266 4.320 -0.000 0.000 0.278 391 K C -0.649 175.880 176.600 -0.119 0.000 1.000 391 K CA 0.526 56.830 56.287 0.029 0.000 1.012 391 K CB 0.594 33.075 32.500 -0.032 0.000 0.903 391 K HN 0.340 nan 8.250 nan 0.000 0.485 392 Q N 2.660 122.205 119.800 -0.425 0.000 2.359 392 Q HA 0.201 4.541 4.340 -0.000 0.000 0.275 392 Q C -0.159 175.338 176.000 -0.838 0.000 1.082 392 Q CA -0.688 54.745 55.803 -0.617 0.000 0.849 392 Q CB 1.481 29.757 28.738 -0.770 0.000 1.377 392 Q HN 0.632 nan 8.270 nan 0.000 0.452 393 D N 0.418 120.479 120.400 -0.564 0.000 2.269 393 D HA -0.086 4.553 4.640 -0.000 0.000 0.208 393 D C 1.590 177.683 176.300 -0.345 0.000 0.963 393 D CA 0.736 54.511 54.000 -0.375 0.000 0.864 393 D CB 0.162 40.867 40.800 -0.158 0.000 0.936 393 D HN 0.626 nan 8.370 nan 0.000 0.505 394 W N 0.873 122.078 121.300 -0.160 0.000 2.595 394 W HA 0.265 4.924 4.660 -0.001 0.000 0.257 394 W C 0.686 177.077 176.519 -0.213 0.000 1.267 394 W CA 0.549 57.794 57.345 -0.167 0.000 1.300 394 W CB -0.220 29.145 29.460 -0.159 0.000 1.120 394 W HN -0.026 nan 8.180 nan 0.000 0.618 395 G N 0.277 108.813 108.800 -0.441 0.000 2.470 395 G HA2 0.216 4.176 3.960 -0.000 0.000 0.145 395 G HA3 0.216 4.176 3.960 -0.000 0.000 0.145 395 G C -2.073 172.274 174.900 -0.921 0.000 1.223 395 G CA -0.939 43.906 45.100 -0.424 0.000 1.058 395 G HN 0.084 nan 8.290 nan 0.000 0.469 396 Y N -0.472 119.815 120.300 -0.022 0.000 2.499 396 Y HA 0.737 5.287 4.550 -0.000 0.000 0.347 396 Y C -0.680 175.250 175.900 0.050 0.000 0.987 396 Y CA -0.846 57.211 58.100 -0.070 0.000 1.044 396 Y CB 1.868 40.366 38.460 0.063 0.000 1.245 396 Y HN 0.532 nan 8.280 nan 0.000 0.461 397 Y N 0.656 121.123 120.300 0.278 0.000 2.320 397 Y HA 0.553 5.102 4.550 -0.000 0.000 0.324 397 Y C 0.592 176.600 175.900 0.181 0.000 1.190 397 Y CA -0.677 57.545 58.100 0.204 0.000 1.215 397 Y CB 1.676 40.141 38.460 0.008 0.000 1.221 397 Y HN 0.587 nan 8.280 nan 0.000 0.486 398 T N 0.447 115.209 114.554 0.346 0.000 2.906 398 T HA 0.616 4.966 4.350 -0.000 0.000 0.295 398 T C -1.039 173.788 174.700 0.213 0.000 1.075 398 T CA -1.256 61.007 62.100 0.272 0.000 1.005 398 T CB 2.076 71.107 68.868 0.272 0.000 1.136 398 T HN 0.686 nan 8.240 nan 0.000 0.498 399 R N 0.725 121.313 120.500 0.147 0.000 2.437 399 R HA 0.640 4.980 4.340 -0.000 0.000 0.310 399 R C 0.472 176.855 176.300 0.139 0.000 0.955 399 R CA -0.534 55.602 56.100 0.059 0.000 0.851 399 R CB 1.111 31.407 30.300 -0.006 0.000 1.161 399 R HN 0.990 nan 8.270 nan 0.000 0.446 400 G N 1.790 110.665 108.800 0.125 0.000 2.588 400 G HA2 0.096 4.056 3.960 -0.000 0.000 0.281 400 G HA3 0.096 4.056 3.960 -0.000 0.000 0.281 400 G C -0.014 174.947 174.900 0.102 0.000 1.236 400 G CA -0.544 44.674 45.100 0.197 0.000 0.969 400 G HN 0.676 nan 8.290 nan 0.000 0.504 401 K N -0.936 119.528 120.400 0.107 0.000 2.432 401 K HA 0.009 4.328 4.320 -0.000 0.000 0.196 401 K C 0.856 177.486 176.600 0.051 0.000 1.038 401 K CA 0.609 56.941 56.287 0.076 0.000 0.986 401 K CB 0.063 32.609 32.500 0.077 0.000 0.782 401 K HN 0.430 nan 8.250 nan 0.000 0.485 402 N N 0.588 119.312 118.700 0.041 0.000 2.338 402 N HA 0.027 4.767 4.740 -0.000 0.000 0.251 402 N C -1.188 174.317 175.510 -0.008 0.000 1.199 402 N CA -0.070 52.992 53.050 0.019 0.000 0.879 402 N CB 1.053 39.554 38.487 0.022 0.000 1.159 402 N HN -0.021 nan 8.380 nan 0.000 0.514 403 D N -0.089 120.301 120.400 -0.016 0.000 3.090 403 D HA -0.154 4.486 4.640 -0.000 0.000 0.215 403 D C -0.686 175.548 176.300 -0.111 0.000 1.140 403 D CA 1.015 54.989 54.000 -0.044 0.000 0.937 403 D CB -1.249 39.537 40.800 -0.023 0.000 1.108 403 D HN 0.422 nan 8.370 nan 0.000 0.420 404 E N -0.095 120.004 120.200 -0.167 0.000 2.414 404 E HA 0.300 4.649 4.350 -0.000 0.000 0.263 404 E C 0.174 176.490 176.600 -0.472 0.000 1.000 404 E CA 0.053 56.233 56.400 -0.368 0.000 0.914 404 E CB 0.911 30.289 29.700 -0.536 0.000 0.948 404 E HN -0.016 nan 8.360 nan 0.000 0.444 405 V N 4.534 124.167 119.914 -0.468 0.000 2.357 405 V HA 0.226 4.346 4.120 -0.000 0.000 0.284 405 V C -0.982 174.892 176.094 -0.367 0.000 1.018 405 V CA -0.723 61.338 62.300 -0.399 0.000 0.841 405 V CB 0.039 31.603 31.823 -0.432 0.000 0.991 405 V HN 0.551 nan 8.190 nan 0.000 0.437 406 Y N 4.443 124.753 120.300 0.017 0.000 2.342 406 Y HA 0.623 5.173 4.550 -0.000 0.000 0.334 406 Y C 0.393 176.340 175.900 0.079 0.000 1.067 406 Y CA -0.841 57.282 58.100 0.037 0.000 1.128 406 Y CB 1.566 40.058 38.460 0.052 0.000 1.200 406 Y HN 0.480 nan 8.280 nan 0.000 0.464 407 M N 3.805 123.484 119.600 0.133 0.000 2.149 407 M HA 0.456 4.935 4.480 -0.000 0.000 0.342 407 M C -1.261 175.017 176.300 -0.037 0.000 1.068 407 M CA -0.712 54.559 55.300 -0.048 0.000 0.991 407 M CB 1.149 33.448 32.600 -0.502 0.000 1.596 407 M HN 0.264 nan 8.290 nan 0.000 0.439 408 V N 4.786 124.792 119.914 0.153 0.000 2.334 408 V HA 0.335 4.455 4.120 -0.000 0.000 0.281 408 V C -0.185 175.924 176.094 0.026 0.000 1.016 408 V CA -0.783 61.554 62.300 0.061 0.000 0.832 408 V CB 1.400 33.408 31.823 0.308 0.000 0.999 408 V HN 0.590 nan 8.190 nan 0.000 0.439 409 V N 5.821 125.465 119.914 -0.450 0.000 2.364 409 V HA 0.359 4.479 4.120 -0.000 0.000 0.272 409 V C 0.271 176.080 176.094 -0.476 0.000 1.036 409 V CA 0.134 62.175 62.300 -0.431 0.000 0.880 409 V CB 0.982 32.189 31.823 -1.026 0.000 0.991 409 V HN 0.809 nan 8.190 nan 0.000 0.460 410 F N 1.783 121.680 119.950 -0.089 0.000 2.694 410 F HA 0.320 4.846 4.527 -0.000 0.000 0.292 410 F C 1.026 176.800 175.800 -0.044 0.000 1.121 410 F CA 0.004 57.968 58.000 -0.060 0.000 1.352 410 F CB 0.619 39.592 39.000 -0.044 0.000 1.107 410 F HN 0.435 nan 8.300 nan 0.000 0.597 411 N N 1.085 119.858 118.700 0.121 0.000 2.531 411 N HA 0.140 4.880 4.740 -0.000 0.000 0.268 411 N C -1.077 174.460 175.510 0.045 0.000 1.023 411 N CA -0.313 52.776 53.050 0.066 0.000 0.896 411 N CB 1.567 40.077 38.487 0.039 0.000 1.233 411 N HN 0.000 nan 8.380 nan 0.000 0.512 412 Q N 3.153 122.948 119.800 -0.007 0.000 2.307 412 Q HA 0.274 4.613 4.340 -0.000 0.000 0.259 412 Q C -2.227 173.687 176.000 -0.144 0.000 0.998 412 Q CA -1.135 54.647 55.803 -0.036 0.000 0.923 412 Q CB 0.640 29.352 28.738 -0.044 0.000 1.196 412 Q HN 0.335 nan 8.270 nan 0.000 0.416 413 P HA -0.021 nan 4.420 nan 0.000 0.276 413 P C -0.472 176.764 177.300 -0.105 0.000 1.235 413 P CA 0.046 63.118 63.100 -0.046 0.000 0.772 413 P CB 0.590 32.324 31.700 0.057 0.000 0.871 414 Y N 1.146 121.477 120.300 0.052 0.000 2.333 414 Y HA -0.202 4.347 4.550 -0.000 0.000 0.290 414 Y C 2.717 178.639 175.900 0.036 0.000 1.144 414 Y CA 1.994 60.117 58.100 0.039 0.000 1.228 414 Y CB -0.805 37.674 38.460 0.032 0.000 0.985 414 Y HN 0.413 nan 8.280 nan 0.000 0.542 415 S N -0.302 115.493 115.700 0.159 0.000 2.507 415 S HA -0.184 4.286 4.470 -0.000 0.000 0.235 415 S C 0.866 175.510 174.600 0.074 0.000 0.988 415 S CA 0.936 59.201 58.200 0.108 0.000 0.944 415 S CB -0.517 62.740 63.200 0.095 0.000 0.762 415 S HN 0.598 nan 8.310 nan 0.000 0.526 416 E N -0.644 119.589 120.200 0.056 0.000 3.170 416 E HA -0.215 4.135 4.350 -0.000 0.000 0.284 416 E C -0.218 176.396 176.600 0.023 0.000 0.967 416 E CA 0.680 57.097 56.400 0.030 0.000 0.919 416 E CB -1.151 28.567 29.700 0.030 0.000 1.469 416 E HN 0.638 nan 8.360 nan 0.000 0.444 417 R N 0.055 120.576 120.500 0.035 0.000 2.532 417 R HA 0.524 4.864 4.340 -0.000 0.000 0.297 417 R C -0.868 175.452 176.300 0.033 0.000 0.984 417 R CA -0.596 55.524 56.100 0.033 0.000 0.884 417 R CB 1.332 31.666 30.300 0.056 0.000 1.182 417 R HN -0.072 nan 8.270 nan 0.000 0.442 418 L N 4.800 126.002 121.223 -0.034 0.000 2.265 418 L HA 0.480 4.820 4.340 -0.000 0.000 0.289 418 L C -0.153 176.754 176.870 0.062 0.000 1.033 418 L CA -0.526 54.233 54.840 -0.134 0.000 0.814 418 L CB 1.165 42.853 42.059 -0.619 0.000 1.203 418 L HN 0.468 nan 8.230 nan 0.000 0.423 419 I N 3.879 124.648 120.570 0.332 0.000 2.556 419 I HA 0.125 4.295 4.170 -0.000 0.000 0.284 419 I C -0.219 176.222 176.117 0.541 0.000 1.114 419 I CA -0.099 61.418 61.300 0.363 0.000 1.418 419 I CB 1.022 39.198 38.000 0.293 0.000 1.394 419 I HN 0.247 nan 8.210 nan 0.000 0.552 420 V N 6.729 126.911 119.914 0.448 0.000 2.376 420 V HA 0.266 4.386 4.120 -0.000 0.000 0.287 420 V C -0.133 176.235 176.094 0.457 0.000 1.015 420 V CA -0.758 61.883 62.300 0.568 0.000 0.834 420 V CB 1.560 33.687 31.823 0.507 0.000 1.001 420 V HN 0.569 nan 8.190 nan 0.000 0.428 421 K N 3.869 124.496 120.400 0.378 0.000 2.240 421 K HA 0.580 4.900 4.320 -0.000 0.000 0.271 421 K C 0.226 176.829 176.600 0.005 0.000 1.018 421 K CA -0.177 56.219 56.287 0.182 0.000 0.874 421 K CB 1.121 33.691 32.500 0.117 0.000 1.098 421 K HN 0.811 nan 8.250 nan 0.000 0.458 422 T N 2.326 116.833 114.554 -0.079 0.000 2.922 422 T HA 0.546 4.895 4.350 -0.000 0.000 0.285 422 T C -2.301 172.139 174.700 -0.433 0.000 1.005 422 T CA -2.044 59.782 62.100 -0.456 0.000 1.061 422 T CB 1.196 69.967 68.868 -0.161 0.000 1.007 422 T HN 0.320 nan 8.240 nan 0.000 0.502 423 P HA 0.358 nan 4.420 nan 0.000 0.272 423 P C -0.132 177.052 177.300 -0.193 0.000 1.240 423 P CA -0.441 62.458 63.100 -0.335 0.000 0.791 423 P CB -0.008 31.488 31.700 -0.340 0.000 0.978 424 K N 0.600 120.930 120.400 -0.116 0.000 2.484 424 K HA 0.360 4.680 4.320 -0.000 0.000 0.280 424 K C 1.310 177.875 176.600 -0.059 0.000 1.013 424 K CA 0.324 56.569 56.287 -0.070 0.000 1.029 424 K CB -1.649 30.824 32.500 -0.046 0.000 0.902 424 K HN 0.965 nan 8.250 nan 0.000 0.481 425 G N 0.361 109.139 108.800 -0.037 0.000 2.184 425 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.264 425 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.264 425 G C 0.088 174.978 174.900 -0.017 0.000 0.975 425 G CA 0.292 45.380 45.100 -0.021 0.000 0.642 425 G HN 0.754 nan 8.290 nan 0.000 0.536 426 I N 1.927 122.476 120.570 -0.035 0.000 2.404 426 I HA 0.552 4.722 4.170 -0.000 0.000 0.293 426 I C 0.714 176.848 176.117 0.030 0.000 0.992 426 I CA -0.236 61.048 61.300 -0.026 0.000 1.149 426 I CB 1.178 39.114 38.000 -0.108 0.000 1.315 426 I HN 0.284 nan 8.210 nan 0.000 0.446 427 T N 2.646 117.229 114.554 0.048 0.000 2.908 427 T HA 0.700 5.050 4.350 -0.000 0.000 0.290 427 T C -0.416 174.247 174.700 -0.061 0.000 1.034 427 T CA -0.751 61.401 62.100 0.087 0.000 1.010 427 T CB 2.160 71.095 68.868 0.112 0.000 1.068 427 T HN 0.154 nan 8.240 nan 0.000 0.481 428 V N 3.285 122.993 119.914 -0.344 0.000 2.348 428 V HA 0.260 4.380 4.120 -0.000 0.000 0.270 428 V C 0.937 176.878 176.094 -0.254 0.000 1.037 428 V CA -0.394 61.654 62.300 -0.419 0.000 0.872 428 V CB 0.801 32.134 31.823 -0.817 0.000 1.002 428 V HN 0.955 nan 8.190 nan 0.000 0.464 429 E N 3.306 123.432 120.200 -0.123 0.000 2.140 429 E HA 0.103 4.453 4.350 -0.000 0.000 0.191 429 E C 0.596 177.162 176.600 -0.057 0.000 0.973 429 E CA 0.500 56.863 56.400 -0.061 0.000 0.829 429 E CB 0.725 30.404 29.700 -0.035 0.000 0.781 429 E HN 0.619 nan 8.360 nan 0.000 0.466 430 K N -0.709 119.649 120.400 -0.071 0.000 2.551 430 K HA 0.583 4.902 4.320 -0.000 0.000 0.269 430 K C -1.957 174.604 176.600 -0.064 0.000 0.949 430 K CA -0.495 55.759 56.287 -0.054 0.000 0.849 430 K CB 2.325 34.802 32.500 -0.038 0.000 1.411 430 K HN -0.015 nan 8.250 nan 0.000 0.432 431 A N 1.446 124.236 122.820 -0.049 0.000 2.393 431 A HA 0.742 5.062 4.320 -0.000 0.000 0.306 431 A C -1.349 176.219 177.584 -0.026 0.000 1.050 431 A CA -0.560 51.449 52.037 -0.045 0.000 0.724 431 A CB 1.970 20.939 19.000 -0.051 0.000 1.248 431 A HN 0.528 nan 8.150 nan 0.000 0.424 432 T N 2.031 116.577 114.554 -0.014 0.000 2.971 432 T HA 0.410 4.760 4.350 -0.000 0.000 0.304 432 T C -0.870 173.844 174.700 0.022 0.000 1.038 432 T CA -0.400 61.701 62.100 0.000 0.000 1.007 432 T CB 1.221 70.091 68.868 0.004 0.000 1.055 432 T HN 0.661 nan 8.240 nan 0.000 0.451 433 L N 4.351 125.585 121.223 0.018 0.000 2.433 433 L HA 0.256 4.596 4.340 -0.000 0.000 0.275 433 L C 1.258 178.157 176.870 0.048 0.000 1.128 433 L CA -0.106 54.757 54.840 0.039 0.000 0.875 433 L CB 0.146 42.206 42.059 0.000 0.000 1.171 433 L HN 0.707 nan 8.230 nan 0.000 0.463 434 L N 3.993 125.271 121.223 0.091 0.000 2.013 434 L HA -0.217 4.122 4.340 -0.000 0.000 0.212 434 L C 2.326 179.199 176.870 0.005 0.000 1.073 434 L CA 2.624 57.510 54.840 0.076 0.000 0.753 434 L CB -0.662 41.465 42.059 0.113 0.000 0.890 434 L HN 0.960 nan 8.230 nan 0.000 0.432 435 T N -5.063 109.484 114.554 -0.012 0.000 2.821 435 T HA -0.131 4.219 4.350 -0.000 0.000 0.267 435 T C 1.551 176.210 174.700 -0.069 0.000 1.046 435 T CA 1.557 63.599 62.100 -0.095 0.000 1.139 435 T CB -0.927 67.864 68.868 -0.128 0.000 0.871 435 T HN 0.557 nan 8.240 nan 0.000 0.454 436 T N -3.057 111.472 114.554 -0.041 0.000 2.985 436 T HA 0.509 4.859 4.350 -0.000 0.000 0.254 436 T C 1.905 176.588 174.700 -0.027 0.000 1.021 436 T CA 0.610 62.686 62.100 -0.039 0.000 0.957 436 T CB -0.092 68.752 68.868 -0.040 0.000 1.047 436 T HN 0.880 nan 8.240 nan 0.000 0.511 437 G N 1.981 110.771 108.800 -0.016 0.000 2.168 437 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.263 437 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.263 437 G C -0.117 174.776 174.900 -0.012 0.000 0.977 437 G CA 0.393 45.487 45.100 -0.010 0.000 0.659 437 G HN 0.953 nan 8.290 nan 0.000 0.533 438 E N 0.863 121.052 120.200 -0.018 0.000 2.529 438 E HA 0.214 4.564 4.350 -0.000 0.000 0.259 438 E C 0.112 176.702 176.600 -0.017 0.000 0.966 438 E CA 0.070 56.457 56.400 -0.021 0.000 0.937 438 E CB 0.187 29.869 29.700 -0.031 0.000 0.923 438 E HN 0.316 nan 8.360 nan 0.000 0.468 439 D N 3.881 124.272 120.400 -0.016 0.000 2.389 439 D HA 0.132 4.771 4.640 -0.000 0.000 0.247 439 D C -0.614 175.676 176.300 -0.017 0.000 1.128 439 D CA -0.202 53.790 54.000 -0.015 0.000 0.884 439 D CB 0.558 41.351 40.800 -0.012 0.000 1.194 439 D HN 0.269 nan 8.370 nan 0.000 0.441 440 I N 3.142 123.702 120.570 -0.017 0.000 2.433 440 I HA 0.158 4.328 4.170 -0.000 0.000 0.292 440 I C 0.260 176.368 176.117 -0.014 0.000 1.001 440 I CA -0.636 60.653 61.300 -0.019 0.000 1.119 440 I CB 1.509 39.495 38.000 -0.023 0.000 1.289 440 I HN 0.385 nan 8.210 nan 0.000 0.438 441 T N 5.589 120.139 114.554 -0.007 0.000 2.888 441 T HA 0.297 4.646 4.350 -0.000 0.000 0.301 441 T C 0.212 174.921 174.700 0.015 0.000 1.001 441 T CA -0.110 61.994 62.100 0.006 0.000 1.147 441 T CB 0.715 69.589 68.868 0.010 0.000 0.931 441 T HN 0.277 nan 8.240 nan 0.000 0.541 442 V N 4.475 124.407 119.914 0.029 0.000 2.448 442 V HA 0.486 4.606 4.120 -0.000 0.000 0.295 442 V C -0.170 175.995 176.094 0.117 0.000 1.025 442 V CA -0.751 61.587 62.300 0.063 0.000 0.859 442 V CB 1.885 33.719 31.823 0.018 0.000 0.988 442 V HN 0.677 nan 8.190 nan 0.000 0.431 443 V N 3.779 123.789 119.914 0.161 0.000 2.487 443 V HA 0.387 4.507 4.120 -0.000 0.000 0.298 443 V C 0.010 176.211 176.094 0.178 0.000 1.028 443 V CA -0.701 61.683 62.300 0.140 0.000 0.860 443 V CB 1.834 33.704 31.823 0.079 0.000 0.991 443 V HN 0.968 nan 8.190 nan 0.000 0.427 444 E N 2.519 122.785 120.200 0.109 0.000 2.290 444 E HA 0.195 4.545 4.350 -0.000 0.000 0.277 444 E C 0.865 177.389 176.600 -0.125 0.000 1.035 444 E CA 0.315 56.618 56.400 -0.163 0.000 0.873 444 E CB 1.247 30.812 29.700 -0.226 0.000 1.029 444 E HN 0.900 nan 8.360 nan 0.000 0.419 445 T N 0.430 114.891 114.554 -0.155 0.000 3.034 445 T HA 0.115 4.465 4.350 -0.000 0.000 0.248 445 T C 0.921 175.569 174.700 -0.087 0.000 1.040 445 T CA 0.423 62.478 62.100 -0.075 0.000 1.107 445 T CB 0.623 69.475 68.868 -0.027 0.000 0.932 445 T HN 0.397 nan 8.240 nan 0.000 0.474 446 T N 0.105 114.578 114.554 -0.135 0.000 2.637 446 T HA 0.382 4.732 4.350 -0.000 0.000 0.303 446 T C -1.677 172.934 174.700 -0.148 0.000 1.288 446 T CA -0.956 61.080 62.100 -0.107 0.000 1.040 446 T CB 1.417 70.249 68.868 -0.060 0.000 1.644 446 T HN 0.300 nan 8.240 nan 0.000 0.480 447 R N 1.461 121.901 120.500 -0.100 0.000 2.473 447 R HA 0.095 4.435 4.340 -0.000 0.000 0.315 447 R C 0.022 176.257 176.300 -0.108 0.000 0.972 447 R CA 1.203 57.245 56.100 -0.095 0.000 1.047 447 R CB -0.797 29.469 30.300 -0.057 0.000 0.932 447 R HN 0.772 nan 8.270 nan 0.000 0.411 448 N N 1.613 120.232 118.700 -0.135 0.000 2.725 448 N HA -0.256 4.484 4.740 -0.000 0.000 0.249 448 N C -1.303 174.156 175.510 -0.086 0.000 1.103 448 N CA 1.589 54.587 53.050 -0.088 0.000 0.707 448 N CB -0.525 37.932 38.487 -0.049 0.000 1.043 448 N HN 0.761 nan 8.380 nan 0.000 0.553 449 E N -0.130 119.910 120.200 -0.266 0.000 2.308 449 E HA 0.465 4.815 4.350 -0.000 0.000 0.275 449 E C -1.440 174.963 176.600 -0.327 0.000 0.890 449 E CA -0.679 55.644 56.400 -0.128 0.000 0.754 449 E CB 1.121 30.797 29.700 -0.041 0.000 1.207 449 E HN 0.171 nan 8.360 nan 0.000 0.426 450 Y N 1.450 121.801 120.300 0.084 0.000 2.545 450 Y HA 0.415 4.965 4.550 -0.000 0.000 0.348 450 Y C -0.155 175.796 175.900 0.086 0.000 1.002 450 Y CA -1.204 56.942 58.100 0.077 0.000 1.039 450 Y CB 1.907 40.418 38.460 0.084 0.000 1.271 450 Y HN 0.412 nan 8.280 nan 0.000 0.467 451 N N 1.220 120.049 118.700 0.215 0.000 2.422 451 N HA 0.387 5.127 4.740 -0.000 0.000 0.266 451 N C -1.276 174.304 175.510 0.117 0.000 1.007 451 N CA -0.350 52.786 53.050 0.143 0.000 0.941 451 N CB 1.800 40.342 38.487 0.092 0.000 1.115 451 N HN 0.298 nan 8.380 nan 0.000 0.492 452 V N 1.929 121.879 119.914 0.059 0.000 2.383 452 V HA 0.241 4.361 4.120 -0.000 0.000 0.275 452 V C 0.527 176.602 176.094 -0.032 0.000 1.036 452 V CA -0.629 61.666 62.300 -0.007 0.000 0.889 452 V CB 1.153 32.928 31.823 -0.081 0.000 0.985 452 V HN 0.582 nan 8.190 nan 0.000 0.459 453 S N 3.599 119.290 115.700 -0.015 0.000 2.572 453 S HA 0.265 4.734 4.470 -0.000 0.000 0.279 453 S C 0.266 174.848 174.600 -0.029 0.000 1.341 453 S CA -0.535 57.656 58.200 -0.015 0.000 1.043 453 S CB 1.262 64.458 63.200 -0.007 0.000 0.887 453 S HN 0.807 nan 8.310 nan 0.000 0.516 454 V N 1.050 120.952 119.914 -0.021 0.000 3.051 454 V HA 0.352 4.471 4.120 -0.000 0.000 0.306 454 V C -2.489 173.570 176.094 -0.058 0.000 1.083 454 V CA -1.989 60.302 62.300 -0.015 0.000 1.104 454 V CB -0.807 31.014 31.823 -0.004 0.000 1.027 454 V HN 0.568 nan 8.190 nan 0.000 0.483 455 P HA 0.126 nan 4.420 nan 0.000 0.268 455 P C 0.617 177.848 177.300 -0.115 0.000 1.208 455 P CA -0.144 62.867 63.100 -0.148 0.000 0.777 455 P CB 0.441 31.972 31.700 -0.282 0.000 0.875 456 K N 1.868 122.218 120.400 -0.084 0.000 2.074 456 K HA -0.152 4.168 4.320 -0.000 0.000 0.209 456 K C 0.110 176.668 176.600 -0.071 0.000 1.048 456 K CA 1.555 57.805 56.287 -0.062 0.000 0.926 456 K CB 0.009 32.481 32.500 -0.046 0.000 0.713 456 K HN 0.337 nan 8.250 nan 0.000 0.444 457 K N 1.693 122.037 120.400 -0.094 0.000 2.265 457 K HA 0.111 4.431 4.320 -0.000 0.000 0.267 457 K C -0.854 175.660 176.600 -0.143 0.000 0.994 457 K CA -0.739 55.492 56.287 -0.093 0.000 0.860 457 K CB 1.315 33.769 32.500 -0.077 0.000 1.099 457 K HN 0.044 nan 8.250 nan 0.000 0.448 458 N N 3.813 122.440 118.700 -0.122 0.000 2.414 458 N HA -0.015 4.724 4.740 -0.000 0.000 0.268 458 N C -1.784 173.629 175.510 -0.162 0.000 1.286 458 N CA -1.039 51.919 53.050 -0.153 0.000 0.896 458 N CB 0.912 39.352 38.487 -0.078 0.000 1.093 458 N HN 0.333 nan 8.380 nan 0.000 0.480 459 P HA 0.050 nan 4.420 nan 0.000 0.225 459 P C 0.529 177.813 177.300 -0.027 0.000 1.148 459 P CA 0.952 63.948 63.100 -0.173 0.000 0.779 459 P CB 0.022 31.542 31.700 -0.301 0.000 0.780 460 G N -0.096 108.698 108.800 -0.009 0.000 2.168 460 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.257 460 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.257 460 G C -0.092 174.858 174.900 0.083 0.000 0.997 460 G CA 0.589 45.711 45.100 0.037 0.000 0.708 460 G HN 0.564 nan 8.290 nan 0.000 0.520 461 E N -1.756 118.518 120.200 0.123 0.000 2.416 461 E HA 0.556 4.906 4.350 -0.000 0.000 0.280 461 E C -3.320 173.365 176.600 0.142 0.000 1.055 461 E CA -2.390 54.102 56.400 0.153 0.000 0.825 461 E CB 0.730 30.572 29.700 0.237 0.000 1.312 461 E HN 0.015 nan 8.360 nan 0.000 0.452 462 P HA 0.048 nan 4.420 nan 0.000 0.262 462 P C -1.374 175.775 177.300 -0.252 0.000 1.182 462 P CA 0.540 63.450 63.100 -0.315 0.000 0.761 462 P CB -0.224 30.973 31.700 -0.839 0.000 0.795 463 Y N 0.481 120.494 120.300 -0.479 0.000 2.669 463 Y HA 0.801 5.350 4.550 -0.000 0.000 0.335 463 Y C -1.378 174.261 175.900 -0.435 0.000 1.116 463 Y CA -1.597 56.119 58.100 -0.639 0.000 1.081 463 Y CB 0.806 39.122 38.460 -0.240 0.000 1.297 463 Y HN 0.037 nan 8.280 nan 0.000 0.484 464 V N 2.853 122.718 119.914 -0.080 0.000 2.540 464 V HA 0.445 4.565 4.120 -0.000 0.000 0.302 464 V C -0.504 175.675 176.094 0.140 0.000 1.035 464 V CA -0.805 61.489 62.300 -0.011 0.000 0.873 464 V CB 1.632 33.480 31.823 0.042 0.000 0.992 464 V HN 0.690 nan 8.190 nan 0.000 0.428 465 I N 3.830 124.434 120.570 0.056 0.000 2.378 465 I HA 0.419 4.589 4.170 -0.000 0.000 0.291 465 I C -0.025 176.137 176.117 0.076 0.000 0.992 465 I CA -0.354 60.981 61.300 0.057 0.000 1.154 465 I CB 1.768 39.751 38.000 -0.028 0.000 1.315 465 I HN 0.640 nan 8.210 nan 0.000 0.448 466 Q N 6.877 126.731 119.800 0.090 0.000 2.303 466 Q HA 0.517 4.857 4.340 -0.000 0.000 0.257 466 Q C -1.467 174.493 176.000 -0.067 0.000 0.941 466 Q CA -0.587 55.235 55.803 0.033 0.000 0.931 466 Q CB 1.183 29.973 28.738 0.086 0.000 1.215 466 Q HN 0.591 nan 8.270 nan 0.000 0.437 467 L N 3.617 124.760 121.223 -0.133 0.000 2.325 467 L HA 0.483 4.822 4.340 -0.000 0.000 0.279 467 L C -0.073 176.715 176.870 -0.137 0.000 1.054 467 L CA -0.663 54.107 54.840 -0.118 0.000 0.804 467 L CB 1.363 43.359 42.059 -0.105 0.000 1.200 467 L HN 0.525 nan 8.230 nan 0.000 0.436 468 K N 3.097 123.438 120.400 -0.098 0.000 2.234 468 K HA 0.509 4.829 4.320 -0.000 0.000 0.277 468 K C -0.808 175.750 176.600 -0.069 0.000 1.038 468 K CA -0.520 55.717 56.287 -0.082 0.000 0.888 468 K CB 1.297 33.762 32.500 -0.059 0.000 1.091 468 K HN 0.490 nan 8.250 nan 0.000 0.467 469 V N 1.270 121.154 119.914 -0.050 0.000 2.881 469 V HA 0.688 4.808 4.120 -0.000 0.000 0.316 469 V C -0.860 175.231 176.094 -0.005 0.000 1.070 469 V CA -1.116 61.175 62.300 -0.014 0.000 0.976 469 V CB 1.720 33.577 31.823 0.058 0.000 1.038 469 V HN 0.891 nan 8.190 nan 0.000 0.446 470 R N 1.873 122.376 120.500 0.005 0.000 2.575 470 R HA 0.799 5.139 4.340 -0.000 0.000 0.293 470 R C -0.688 175.620 176.300 0.013 0.000 0.983 470 R CA -0.200 55.904 56.100 0.007 0.000 0.887 470 R CB 1.958 32.261 30.300 0.006 0.000 1.184 470 R HN 1.239 nan 8.270 nan 0.000 0.445 471 A N 3.204 126.030 122.820 0.011 0.000 2.274 471 A HA 0.678 4.998 4.320 -0.000 0.000 0.309 471 A C 0.084 177.673 177.584 0.008 0.000 1.226 471 A CA -0.338 51.704 52.037 0.008 0.000 0.853 471 A CB 1.076 20.081 19.000 0.009 0.000 1.146 471 A HN 0.943 nan 8.150 nan 0.000 0.518 472 A N 0.000 122.824 122.820 0.007 0.000 2.254 472 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 472 A CA 0.000 52.042 52.037 0.008 0.000 0.836 472 A CB 0.000 19.004 19.000 0.007 0.000 0.831 472 A HN 0.000 nan 8.150 nan 0.000 0.486