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 2h68_1_A DATA FIRST_RESID 31 DATA SEQUENCE VKPNYALKFT LAGHTKAVSS VKFSPNGEWL ASSSADKLIK IWGAYDGKFE DATA SEQUENCE KTISGHKLGI SDVAWSSDSN LLVSASDDKT LKIWDVSSGK CLKTLKGHSN DATA SEQUENCE YVFCCNFNPQ SNLIVSGSFD ESVRIWDVKT GKCLKTLPAH SDPVSAVHFN DATA SEQUENCE RDGSLIVSSS YDGLCRIWDT ASGQCLKTLI DDDNPPVSFV KFSPNGKYIL DATA SEQUENCE AATLDNTLKL WDYSKGKCLK TYTGHKNEKY CIFANFSVTG GKWIVSGSED DATA SEQUENCE NLVYIWNLQT KEIVQKLQGH TDVVISTACH PTENIIASAA LENDKTIKLW DATA SEQUENCE KSDC 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 31 V HA 0.000 nan 4.120 nan 0.000 0.244 31 V C 0.000 176.226 176.094 0.220 0.000 1.182 31 V CA 0.000 62.386 62.300 0.143 0.000 1.235 31 V CB 0.000 31.915 31.823 0.153 0.000 1.184 32 K N 7.423 127.888 120.400 0.110 0.000 2.385 32 K HA 0.741 5.064 4.320 0.006 0.000 0.248 32 K C -2.734 173.797 176.600 -0.116 0.000 0.955 32 K CA -1.820 54.435 56.287 -0.053 0.000 0.816 32 K CB 2.685 35.116 32.500 -0.114 0.000 1.250 32 K HN 0.545 nan 8.250 nan 0.000 0.434 33 P HA 0.095 nan 4.420 nan 0.000 0.274 33 P C -0.956 176.223 177.300 -0.202 0.000 1.256 33 P CA -0.348 62.595 63.100 -0.261 0.000 0.795 33 P CB 0.437 31.878 31.700 -0.433 0.000 1.038 34 N N -0.359 118.217 118.700 -0.206 0.000 2.610 34 N HA 0.062 4.805 4.740 0.006 0.000 0.307 34 N C -0.889 174.538 175.510 -0.138 0.000 1.813 34 N CA -0.639 52.326 53.050 -0.141 0.000 0.901 34 N CB -1.011 37.415 38.487 -0.101 0.000 1.354 34 N HN 0.200 nan 8.380 nan 0.000 0.491 35 Y N 1.474 121.725 120.300 -0.081 0.000 2.881 35 Y HA 0.189 4.744 4.550 0.008 0.000 0.335 35 Y C 1.067 177.020 175.900 0.089 0.000 1.263 35 Y CA 0.466 58.567 58.100 0.003 0.000 1.572 35 Y CB 0.338 38.746 38.460 -0.087 0.000 1.237 35 Y HN 0.435 nan 8.280 nan 0.000 0.568 36 A N 4.136 127.128 122.820 0.287 0.000 2.401 36 A HA 0.598 4.921 4.320 0.006 0.000 0.310 36 A C -1.360 176.387 177.584 0.271 0.000 1.075 36 A CA -0.966 51.227 52.037 0.260 0.000 0.746 36 A CB 1.093 20.138 19.000 0.075 0.000 1.277 36 A HN 0.658 nan 8.150 nan 0.000 0.425 37 L N 1.454 122.751 121.223 0.124 0.000 2.499 37 L HA 0.254 4.597 4.340 0.006 0.000 0.273 37 L C 0.801 177.468 176.870 -0.338 0.000 1.195 37 L CA 0.835 55.451 54.840 -0.373 0.000 0.882 37 L CB 0.221 41.936 42.059 -0.574 0.000 1.133 37 L HN 0.742 nan 8.230 nan 0.000 0.483 38 K N 4.404 124.544 120.400 -0.433 0.000 2.367 38 K HA 0.310 4.633 4.320 0.006 0.000 0.198 38 K C -0.539 175.426 176.600 -1.057 0.000 1.132 38 K CA 0.694 56.592 56.287 -0.648 0.000 0.941 38 K CB 0.408 32.607 32.500 -0.501 0.000 1.052 38 K HN 0.449 nan 8.250 nan 0.000 0.507 39 F N 0.027 119.838 119.950 -0.232 0.000 2.619 39 F HA 0.317 4.847 4.527 0.005 0.000 0.308 39 F C -0.444 175.184 175.800 -0.287 0.000 1.097 39 F CA -0.848 57.034 58.000 -0.196 0.000 0.953 39 F CB 2.099 41.030 39.000 -0.115 0.000 1.287 39 F HN -0.402 nan 8.300 nan 0.000 0.446 40 T N 3.723 118.256 114.554 -0.035 0.000 2.786 40 T HA 0.597 4.951 4.350 0.006 0.000 0.283 40 T C -0.683 173.958 174.700 -0.098 0.000 0.992 40 T CA -0.552 61.468 62.100 -0.133 0.000 0.954 40 T CB 0.695 69.470 68.868 -0.155 0.000 0.934 40 T HN 0.339 nan 8.240 nan 0.000 0.440 41 L N 3.075 124.165 121.223 -0.221 0.000 2.262 41 L HA 0.735 5.079 4.340 0.006 0.000 0.288 41 L C 0.386 177.081 176.870 -0.291 0.000 1.035 41 L CA -0.921 53.690 54.840 -0.383 0.000 0.820 41 L CB 0.782 42.237 42.059 -1.008 0.000 1.204 41 L HN 0.642 nan 8.230 nan 0.000 0.424 42 A N 1.929 124.719 122.820 -0.051 0.000 2.320 42 A HA 0.904 5.227 4.320 0.006 0.000 0.334 42 A C 0.721 178.398 177.584 0.155 0.000 1.147 42 A CA 0.397 52.456 52.037 0.036 0.000 0.820 42 A CB 1.588 20.598 19.000 0.017 0.000 1.218 42 A HN 0.880 nan 8.150 nan 0.000 0.482 43 G N -0.188 108.673 108.800 0.102 0.000 3.758 43 G HA2 0.003 3.966 3.960 0.006 0.000 0.206 43 G HA3 0.003 3.966 3.960 0.006 0.000 0.206 43 G C 0.140 175.004 174.900 -0.060 0.000 0.946 43 G CA -0.352 44.732 45.100 -0.025 0.000 0.885 43 G HN 0.760 nan 8.290 nan 0.000 0.392 44 H N 1.621 120.761 119.070 0.117 0.000 2.790 44 H HA 0.337 4.896 4.556 0.005 0.000 0.358 44 H C 1.590 176.930 175.328 0.021 0.000 1.103 44 H CA 1.405 57.492 56.048 0.065 0.000 1.426 44 H CB 1.635 31.448 29.762 0.085 0.000 1.424 44 H HN 0.338 nan 8.280 nan 0.000 0.599 45 T N -0.376 114.268 114.554 0.149 0.000 3.054 45 T HA 0.253 4.607 4.350 0.006 0.000 0.255 45 T C 0.612 175.342 174.700 0.051 0.000 1.035 45 T CA -0.090 62.051 62.100 0.068 0.000 0.941 45 T CB 0.884 69.773 68.868 0.035 0.000 1.026 45 T HN 0.350 nan 8.240 nan 0.000 0.533 46 K N 0.251 120.684 120.400 0.055 0.000 2.213 46 K HA 0.765 5.089 4.320 0.006 0.000 0.254 46 K C -0.563 176.026 176.600 -0.018 0.000 1.062 46 K CA -1.105 55.188 56.287 0.010 0.000 0.884 46 K CB 1.579 34.075 32.500 -0.007 0.000 1.437 46 K HN 0.119 nan 8.250 nan 0.000 0.464 47 A N 1.096 123.886 122.820 -0.050 0.000 2.587 47 A HA 0.133 4.456 4.320 0.006 0.000 0.233 47 A C 0.148 177.651 177.584 -0.136 0.000 1.049 47 A CA -0.017 51.968 52.037 -0.087 0.000 0.754 47 A CB -0.227 18.711 19.000 -0.103 0.000 0.977 47 A HN 0.326 nan 8.150 nan 0.000 0.509 48 V N 2.773 122.597 119.914 -0.151 0.000 2.732 48 V HA 0.305 4.428 4.120 0.006 0.000 0.297 48 V C 1.368 177.362 176.094 -0.167 0.000 1.060 48 V CA 0.701 62.870 62.300 -0.218 0.000 1.038 48 V CB 1.399 33.128 31.823 -0.157 0.000 1.003 48 V HN 1.218 nan 8.190 nan 0.000 0.481 49 S N 0.668 116.276 115.700 -0.152 0.000 2.575 49 S HA 0.242 4.715 4.470 0.006 0.000 0.230 49 S C 0.530 175.117 174.600 -0.022 0.000 1.062 49 S CA 0.348 58.510 58.200 -0.064 0.000 0.913 49 S CB 0.461 63.640 63.200 -0.036 0.000 0.837 49 S HN 1.111 nan 8.310 nan 0.000 0.487 50 S N 0.633 116.261 115.700 -0.120 0.000 2.537 50 S HA 0.685 5.159 4.470 0.006 0.000 0.271 50 S C -1.147 173.317 174.600 -0.227 0.000 1.148 50 S CA -0.333 57.701 58.200 -0.278 0.000 0.868 50 S CB 1.463 64.481 63.200 -0.303 0.000 1.115 50 S HN 1.195 nan 8.310 nan 0.000 0.461 51 V N -0.435 119.302 119.914 -0.295 0.000 2.789 51 V HA 0.923 5.046 4.120 0.006 0.000 0.311 51 V C -1.343 174.646 176.094 -0.175 0.000 1.073 51 V CA -0.751 61.441 62.300 -0.180 0.000 0.921 51 V CB 1.843 33.555 31.823 -0.186 0.000 1.009 51 V HN 0.983 nan 8.190 nan 0.000 0.426 52 K N 3.401 123.780 120.400 -0.034 0.000 2.513 52 K HA 0.561 4.884 4.320 0.006 0.000 0.251 52 K C -1.508 175.238 176.600 0.243 0.000 0.939 52 K CA -0.248 56.123 56.287 0.140 0.000 0.793 52 K CB 2.446 35.150 32.500 0.340 0.000 1.241 52 K HN 0.692 nan 8.250 nan 0.000 0.431 53 F N 1.376 121.451 119.950 0.209 0.000 2.389 53 F HA 0.118 4.650 4.527 0.009 0.000 0.337 53 F C 1.557 177.145 175.800 -0.352 0.000 1.112 53 F CA 0.047 58.053 58.000 0.010 0.000 1.192 53 F CB 0.843 39.775 39.000 -0.113 0.000 1.185 53 F HN 0.425 nan 8.300 nan 0.000 0.552 54 S N 2.531 117.856 115.700 -0.626 0.000 2.572 54 S HA 0.149 4.623 4.470 0.006 0.000 0.279 54 S C -2.003 172.289 174.600 -0.514 0.000 1.341 54 S CA -1.029 56.387 58.200 -1.307 0.000 1.043 54 S CB 0.945 63.321 63.200 -1.373 0.000 0.887 54 S HN 0.393 nan 8.310 nan 0.000 0.516 55 P HA -0.103 nan 4.420 nan 0.000 0.219 55 P C 0.887 178.092 177.300 -0.158 0.000 1.146 55 P CA 1.145 64.155 63.100 -0.149 0.000 0.808 55 P CB -0.206 31.463 31.700 -0.052 0.000 0.779 56 N N -1.319 117.269 118.700 -0.186 0.000 2.398 56 N HA 0.067 4.810 4.740 0.006 0.000 0.188 56 N C 1.293 176.716 175.510 -0.145 0.000 1.122 56 N CA 0.802 53.776 53.050 -0.128 0.000 0.866 56 N CB -0.962 37.474 38.487 -0.084 0.000 0.970 56 N HN 0.163 nan 8.380 nan 0.000 0.462 57 G N 0.800 109.439 108.800 -0.268 0.000 2.179 57 G HA2 -0.387 3.576 3.960 0.006 0.000 0.260 57 G HA3 -0.387 3.576 3.960 0.006 0.000 0.260 57 G C 0.750 175.523 174.900 -0.211 0.000 0.977 57 G CA 0.565 45.450 45.100 -0.358 0.000 0.641 57 G HN 0.666 nan 8.290 nan 0.000 0.533 58 E N -1.167 118.857 120.200 -0.292 0.000 2.318 58 E HA 0.175 4.529 4.350 0.006 0.000 0.193 58 E C 0.789 176.970 176.600 -0.698 0.000 0.998 58 E CA -0.056 56.037 56.400 -0.513 0.000 0.859 58 E CB 0.152 29.467 29.700 -0.642 0.000 0.812 58 E HN 0.675 nan 8.360 nan 0.000 0.492 59 W N 0.676 121.923 121.300 -0.089 0.000 2.864 59 W HA 0.538 5.203 4.660 0.007 0.000 0.343 59 W C -0.964 175.640 176.519 0.141 0.000 1.109 59 W CA -1.253 56.111 57.345 0.032 0.000 1.192 59 W CB 1.485 30.982 29.460 0.061 0.000 1.426 59 W HN -0.096 nan 8.180 nan 0.000 0.529 60 L N 2.633 124.167 121.223 0.520 0.000 2.329 60 L HA 0.860 5.204 4.340 0.006 0.000 0.279 60 L C -0.355 176.857 176.870 0.570 0.000 1.014 60 L CA -0.523 54.521 54.840 0.340 0.000 0.814 60 L CB 1.210 43.290 42.059 0.035 0.000 1.257 60 L HN 0.498 nan 8.230 nan 0.000 0.424 61 A N 3.024 126.172 122.820 0.546 0.000 2.337 61 A HA 0.845 5.168 4.320 0.006 0.000 0.329 61 A C -0.661 177.057 177.584 0.224 0.000 1.146 61 A CA -0.140 52.085 52.037 0.313 0.000 0.800 61 A CB 1.097 20.078 19.000 -0.032 0.000 1.220 61 A HN 0.799 nan 8.150 nan 0.000 0.472 62 S N 0.885 116.750 115.700 0.275 0.000 2.542 62 S HA 0.847 5.320 4.470 0.006 0.000 0.293 62 S C -0.278 174.413 174.600 0.152 0.000 1.089 62 S CA -0.058 58.285 58.200 0.239 0.000 0.961 62 S CB 1.564 65.062 63.200 0.497 0.000 1.062 62 S HN 1.604 nan 8.310 nan 0.000 0.483 63 S N 0.760 116.450 115.700 -0.017 0.000 2.638 63 S HA 0.905 5.378 4.470 0.006 0.000 0.302 63 S C -0.469 173.965 174.600 -0.278 0.000 1.096 63 S CA -0.728 57.421 58.200 -0.085 0.000 0.953 63 S CB 1.560 64.731 63.200 -0.048 0.000 1.107 63 S HN 1.295 nan 8.310 nan 0.000 0.503 64 S N -0.755 114.790 115.700 -0.258 0.000 2.570 64 S HA 0.632 5.105 4.470 0.006 0.000 0.270 64 S C 0.658 175.179 174.600 -0.131 0.000 1.149 64 S CA -0.185 57.829 58.200 -0.310 0.000 0.837 64 S CB 1.015 63.859 63.200 -0.594 0.000 1.124 64 S HN 1.510 nan 8.310 nan 0.000 0.465 65 A N 1.601 124.355 122.820 -0.109 0.000 2.186 65 A HA -0.050 4.273 4.320 0.006 0.000 0.219 65 A C 1.353 178.918 177.584 -0.032 0.000 1.159 65 A CA 1.998 53.995 52.037 -0.067 0.000 0.680 65 A CB -0.892 18.068 19.000 -0.066 0.000 0.787 65 A HN 0.916 nan 8.150 nan 0.000 0.467 66 D N -1.148 119.245 120.400 -0.012 0.000 2.363 66 D HA -0.053 4.590 4.640 0.006 0.000 0.226 66 D C 0.591 176.919 176.300 0.048 0.000 1.020 66 D CA 0.604 54.625 54.000 0.035 0.000 0.892 66 D CB -0.481 40.371 40.800 0.087 0.000 0.900 66 D HN 0.530 nan 8.370 nan 0.000 0.531 67 K N -1.626 118.796 120.400 0.036 0.000 3.512 67 K HA -0.150 4.173 4.320 0.006 0.000 0.309 67 K C -0.332 176.318 176.600 0.083 0.000 1.350 67 K CA 0.627 56.954 56.287 0.066 0.000 0.960 67 K CB -1.954 30.595 32.500 0.082 0.000 1.290 67 K HN 0.284 nan 8.250 nan 0.000 0.454 68 L N 1.018 122.288 121.223 0.078 0.000 2.333 68 L HA 0.624 4.968 4.340 0.006 0.000 0.269 68 L C 0.207 177.121 176.870 0.074 0.000 1.010 68 L CA -1.264 53.612 54.840 0.060 0.000 0.818 68 L CB 1.506 43.617 42.059 0.087 0.000 1.306 68 L HN -0.027 nan 8.230 nan 0.000 0.430 69 I N 1.586 122.107 120.570 -0.081 0.000 2.412 69 I HA 0.379 4.553 4.170 0.006 0.000 0.296 69 I C -0.331 175.720 176.117 -0.110 0.000 0.987 69 I CA -0.449 60.785 61.300 -0.109 0.000 1.180 69 I CB 1.650 39.422 38.000 -0.380 0.000 1.340 69 I HN 0.492 nan 8.210 nan 0.000 0.455 70 K N 5.996 126.395 120.400 -0.002 0.000 2.318 70 K HA 0.669 4.993 4.320 0.006 0.000 0.249 70 K C -1.260 175.142 176.600 -0.330 0.000 0.942 70 K CA -0.813 55.339 56.287 -0.225 0.000 0.808 70 K CB 2.464 34.770 32.500 -0.323 0.000 1.189 70 K HN 0.320 nan 8.250 nan 0.000 0.428 71 I N 1.687 121.884 120.570 -0.621 0.000 2.474 71 I HA 0.436 4.609 4.170 0.006 0.000 0.294 71 I C -1.107 174.687 176.117 -0.538 0.000 1.005 71 I CA -0.846 60.206 61.300 -0.414 0.000 1.113 71 I CB 1.010 38.731 38.000 -0.465 0.000 1.289 71 I HN 0.611 nan 8.210 nan 0.000 0.436 72 W N 2.647 124.026 121.300 0.133 0.000 3.022 72 W HA 0.633 5.296 4.660 0.006 0.000 0.335 72 W C 0.419 177.133 176.519 0.325 0.000 1.133 72 W CA -1.017 56.429 57.345 0.169 0.000 1.219 72 W CB 1.358 30.890 29.460 0.120 0.000 1.409 72 W HN 0.679 nan 8.180 nan 0.000 0.507 73 G N 0.848 109.920 108.800 0.453 0.000 2.313 73 G HA2 0.365 4.328 3.960 0.006 0.000 0.250 73 G HA3 0.365 4.328 3.960 0.006 0.000 0.250 73 G C 0.803 175.737 174.900 0.058 0.000 1.281 73 G CA 0.193 45.403 45.100 0.183 0.000 0.917 73 G HN 0.835 nan 8.290 nan 0.000 0.501 74 A N 2.658 125.421 122.820 -0.094 0.000 2.015 74 A HA 0.034 4.358 4.320 0.006 0.000 0.219 74 A C 1.648 179.093 177.584 -0.231 0.000 1.163 74 A CA 1.170 53.138 52.037 -0.116 0.000 0.646 74 A CB -0.175 18.671 19.000 -0.258 0.000 0.806 74 A HN 0.735 nan 8.150 nan 0.000 0.448 75 Y N -0.378 119.931 120.300 0.014 0.000 2.535 75 Y HA 0.092 4.645 4.550 0.005 0.000 0.266 75 Y C 1.465 177.332 175.900 -0.054 0.000 1.088 75 Y CA 0.349 58.451 58.100 0.004 0.000 1.285 75 Y CB 0.188 38.629 38.460 -0.032 0.000 1.166 75 Y HN 0.509 nan 8.280 nan 0.000 0.525 76 D N -1.860 118.484 120.400 -0.093 0.000 2.433 76 D HA 0.174 4.817 4.640 0.006 0.000 0.211 76 D C 1.784 177.504 176.300 -0.966 0.000 1.114 76 D CA 0.535 54.313 54.000 -0.370 0.000 0.837 76 D CB -0.149 40.598 40.800 -0.089 0.000 0.984 76 D HN 0.213 nan 8.370 nan 0.000 0.505 77 G N 1.250 109.598 108.800 -0.752 0.000 2.212 77 G HA2 -0.403 3.560 3.960 0.006 0.000 0.267 77 G HA3 -0.403 3.560 3.960 0.006 0.000 0.267 77 G C 0.229 175.089 174.900 -0.066 0.000 1.002 77 G CA 0.643 45.451 45.100 -0.488 0.000 0.729 77 G HN 0.620 nan 8.290 nan 0.000 0.517 78 K N -0.075 120.329 120.400 0.008 0.000 2.339 78 K HA 0.412 4.735 4.320 0.006 0.000 0.286 78 K C 0.511 177.291 176.600 0.300 0.000 1.050 78 K CA -1.001 55.377 56.287 0.152 0.000 0.956 78 K CB 0.048 32.601 32.500 0.089 0.000 0.990 78 K HN 0.120 nan 8.250 nan 0.000 0.475 79 F N 3.937 124.014 119.950 0.213 0.000 2.608 79 F HA -0.058 4.473 4.527 0.006 0.000 0.380 79 F C 0.986 176.713 175.800 -0.121 0.000 1.083 79 F CA 0.509 58.458 58.000 -0.084 0.000 1.266 79 F CB 0.883 39.748 39.000 -0.224 0.000 1.076 79 F HN 0.794 nan 8.300 nan 0.000 0.574 80 E N 4.323 123.886 120.200 -1.061 0.000 2.134 80 E HA 0.178 4.531 4.350 0.006 0.000 0.194 80 E C -0.625 175.254 176.600 -1.203 0.000 0.937 80 E CA 0.790 56.702 56.400 -0.814 0.000 0.874 80 E CB 0.214 29.626 29.700 -0.480 0.000 0.853 80 E HN 0.660 nan 8.360 nan 0.000 0.471 81 K N -1.845 117.671 120.400 -1.473 0.000 2.607 81 K HA 0.457 4.781 4.320 0.006 0.000 0.287 81 K C -1.383 174.863 176.600 -0.590 0.000 0.996 81 K CA -0.853 54.870 56.287 -0.941 0.000 0.876 81 K CB 1.457 33.644 32.500 -0.521 0.000 1.496 81 K HN -0.123 nan 8.250 nan 0.000 0.415 82 T N 1.563 116.014 114.554 -0.172 0.000 2.859 82 T HA 0.529 4.883 4.350 0.006 0.000 0.281 82 T C -0.443 174.126 174.700 -0.218 0.000 1.005 82 T CA -0.639 61.390 62.100 -0.118 0.000 1.025 82 T CB 0.483 69.345 68.868 -0.010 0.000 0.977 82 T HN 0.404 nan 8.240 nan 0.000 0.458 83 I N 3.203 123.587 120.570 -0.311 0.000 2.418 83 I HA 0.419 4.593 4.170 0.006 0.000 0.287 83 I C 0.167 175.997 176.117 -0.478 0.000 1.008 83 I CA -0.496 60.524 61.300 -0.467 0.000 1.104 83 I CB 1.561 39.109 38.000 -0.754 0.000 1.264 83 I HN 0.677 nan 8.210 nan 0.000 0.438 84 S N 3.243 118.767 115.700 -0.294 0.000 2.599 84 S HA 0.942 5.415 4.470 0.006 0.000 0.294 84 S C 0.143 174.810 174.600 0.113 0.000 1.094 84 S CA 0.060 58.198 58.200 -0.104 0.000 0.931 84 S CB 2.463 65.645 63.200 -0.030 0.000 1.093 84 S HN 0.943 nan 8.310 nan 0.000 0.488 85 G N 0.117 109.037 108.800 0.200 0.000 3.685 85 G HA2 0.023 3.986 3.960 0.006 0.000 0.215 85 G HA3 0.023 3.986 3.960 0.006 0.000 0.215 85 G C -0.152 174.847 174.900 0.164 0.000 0.987 85 G CA -0.543 44.703 45.100 0.244 0.000 0.884 85 G HN 0.762 nan 8.290 nan 0.000 0.406 86 H N 1.243 120.467 119.070 0.257 0.000 2.871 86 H HA 0.272 4.832 4.556 0.006 0.000 0.355 86 H C 0.974 176.360 175.328 0.097 0.000 1.092 86 H CA 0.738 56.884 56.048 0.163 0.000 1.420 86 H CB 1.317 31.180 29.762 0.169 0.000 1.400 86 H HN 0.262 nan 8.280 nan 0.000 0.604 87 K N 1.772 122.309 120.400 0.229 0.000 2.356 87 K HA 0.215 4.538 4.320 0.006 0.000 0.195 87 K C 0.261 176.922 176.600 0.101 0.000 1.037 87 K CA 0.424 56.789 56.287 0.130 0.000 1.014 87 K CB 0.709 33.269 32.500 0.100 0.000 0.815 87 K HN 0.302 nan 8.250 nan 0.000 0.507 88 L N -1.499 119.786 121.223 0.103 0.000 2.251 88 L HA 0.407 4.750 4.340 0.006 0.000 0.244 88 L C 0.384 177.261 176.870 0.013 0.000 1.095 88 L CA -1.398 53.470 54.840 0.047 0.000 0.910 88 L CB 1.154 43.235 42.059 0.038 0.000 1.516 88 L HN -0.058 nan 8.230 nan 0.000 0.429 89 G N 0.197 108.981 108.800 -0.028 0.000 2.614 89 G HA2 0.426 4.390 3.960 0.006 0.000 0.239 89 G HA3 0.426 4.390 3.960 0.006 0.000 0.239 89 G C -0.655 174.195 174.900 -0.083 0.000 1.240 89 G CA -0.217 44.853 45.100 -0.049 0.000 0.842 89 G HN 0.347 nan 8.290 nan 0.000 0.584 90 I N 0.158 120.683 120.570 -0.076 0.000 2.433 90 I HA 0.185 4.358 4.170 0.006 0.000 0.292 90 I C 0.837 176.937 176.117 -0.029 0.000 1.001 90 I CA -0.446 60.800 61.300 -0.090 0.000 1.119 90 I CB 2.266 40.228 38.000 -0.062 0.000 1.289 90 I HN 0.466 nan 8.210 nan 0.000 0.438 91 S N 2.186 117.904 115.700 0.030 0.000 2.483 91 S HA 0.093 4.566 4.470 0.006 0.000 0.221 91 S C -0.030 174.658 174.600 0.147 0.000 1.030 91 S CA 0.387 58.643 58.200 0.093 0.000 0.925 91 S CB 0.035 63.350 63.200 0.191 0.000 0.795 91 S HN 0.734 nan 8.310 nan 0.000 0.511 92 D N -0.662 119.820 120.400 0.137 0.000 2.654 92 D HA 0.518 5.162 4.640 0.006 0.000 0.231 92 D C -1.651 174.716 176.300 0.112 0.000 1.239 92 D CA -0.295 53.811 54.000 0.178 0.000 0.790 92 D CB 2.121 43.105 40.800 0.306 0.000 1.480 92 D HN -0.053 nan 8.370 nan 0.000 0.442 93 V N 0.666 120.628 119.914 0.080 0.000 3.078 93 V HA 0.997 5.120 4.120 0.006 0.000 0.311 93 V C -1.528 174.617 176.094 0.086 0.000 1.138 93 V CA -0.130 62.200 62.300 0.049 0.000 1.007 93 V CB 1.763 33.554 31.823 -0.052 0.000 1.045 93 V HN 0.889 nan 8.190 nan 0.000 0.432 94 A N 3.798 126.682 122.820 0.106 0.000 2.574 94 A HA 0.769 5.093 4.320 0.006 0.000 0.297 94 A C -1.976 175.798 177.584 0.316 0.000 1.062 94 A CA -0.574 51.618 52.037 0.260 0.000 0.686 94 A CB 1.109 20.328 19.000 0.365 0.000 1.285 94 A HN 0.847 nan 8.150 nan 0.000 0.403 95 W N 1.586 123.092 121.300 0.343 0.000 2.449 95 W HA 0.543 5.208 4.660 0.008 0.000 0.331 95 W C 1.055 177.616 176.519 0.070 0.000 1.119 95 W CA 0.325 57.802 57.345 0.219 0.000 1.240 95 W CB 1.770 31.320 29.460 0.149 0.000 1.251 95 W HN 0.871 nan 8.180 nan 0.000 0.576 96 S N 0.122 115.744 115.700 -0.130 0.000 2.632 96 S HA 0.122 4.596 4.470 0.006 0.000 0.267 96 S C 1.310 175.849 174.600 -0.103 0.000 1.276 96 S CA -0.092 57.742 58.200 -0.611 0.000 0.998 96 S CB 1.289 63.870 63.200 -1.031 0.000 0.953 96 S HN 0.594 nan 8.310 nan 0.000 0.547 97 S N 0.182 115.817 115.700 -0.108 0.000 2.419 97 S HA -0.198 4.275 4.470 0.006 0.000 0.233 97 S C 1.030 175.623 174.600 -0.012 0.000 1.016 97 S CA 1.253 59.441 58.200 -0.020 0.000 0.974 97 S CB -1.181 62.006 63.200 -0.022 0.000 0.786 97 S HN 0.934 nan 8.310 nan 0.000 0.492 98 D N 0.286 120.672 120.400 -0.025 0.000 2.363 98 D HA 0.148 4.792 4.640 0.006 0.000 0.226 98 D C 0.687 177.022 176.300 0.058 0.000 1.020 98 D CA 0.588 54.593 54.000 0.009 0.000 0.892 98 D CB -0.513 40.287 40.800 0.000 0.000 0.900 98 D HN 0.245 nan 8.370 nan 0.000 0.531 99 S N -0.901 114.856 115.700 0.095 0.000 3.445 99 S HA -0.278 4.195 4.470 0.006 0.000 0.319 99 S C 0.789 175.601 174.600 0.355 0.000 1.209 99 S CA 0.977 59.272 58.200 0.158 0.000 0.934 99 S CB -1.967 61.230 63.200 -0.006 0.000 0.999 99 S HN 0.753 nan 8.310 nan 0.000 0.582 100 N N -0.505 118.364 118.700 0.282 0.000 2.129 100 N HA 0.203 4.946 4.740 0.006 0.000 0.222 100 N C -0.165 175.440 175.510 0.159 0.000 1.303 100 N CA -0.050 53.142 53.050 0.235 0.000 0.897 100 N CB 0.466 39.035 38.487 0.136 0.000 1.093 100 N HN 0.384 nan 8.380 nan 0.000 0.501 101 L N 2.062 123.351 121.223 0.111 0.000 2.322 101 L HA 0.544 4.888 4.340 0.006 0.000 0.279 101 L C -0.476 176.457 176.870 0.104 0.000 1.036 101 L CA -0.542 54.349 54.840 0.084 0.000 0.807 101 L CB 2.011 44.081 42.059 0.019 0.000 1.226 101 L HN -0.068 nan 8.230 nan 0.000 0.433 102 L N 2.631 123.954 121.223 0.167 0.000 2.370 102 L HA 0.632 4.976 4.340 0.006 0.000 0.266 102 L C -0.675 176.448 176.870 0.421 0.000 1.002 102 L CA -0.753 54.180 54.840 0.155 0.000 0.818 102 L CB 2.670 44.619 42.059 -0.184 0.000 1.325 102 L HN 0.277 nan 8.230 nan 0.000 0.418 103 V N 1.726 121.872 119.914 0.386 0.000 2.628 103 V HA 0.771 4.894 4.120 0.006 0.000 0.306 103 V C -0.371 175.848 176.094 0.208 0.000 1.045 103 V CA -0.119 62.292 62.300 0.185 0.000 0.905 103 V CB 2.217 33.930 31.823 -0.184 0.000 0.997 103 V HN 0.897 nan 8.190 nan 0.000 0.436 104 S N 4.951 120.822 115.700 0.285 0.000 2.568 104 S HA 0.936 5.409 4.470 0.006 0.000 0.293 104 S C -0.584 174.137 174.600 0.202 0.000 1.089 104 S CA -0.326 58.051 58.200 0.295 0.000 0.945 104 S CB 1.931 65.444 63.200 0.522 0.000 1.077 104 S HN 1.663 nan 8.310 nan 0.000 0.485 105 A N 1.144 124.020 122.820 0.093 0.000 2.318 105 A HA 0.844 5.167 4.320 0.006 0.000 0.317 105 A C -0.162 177.378 177.584 -0.074 0.000 1.159 105 A CA -0.669 51.389 52.037 0.035 0.000 0.799 105 A CB 1.349 20.410 19.000 0.103 0.000 1.194 105 A HN 1.049 nan 8.150 nan 0.000 0.479 106 S N 0.698 116.301 115.700 -0.163 0.000 2.599 106 S HA 0.459 4.932 4.470 0.006 0.000 0.294 106 S C -0.095 174.488 174.600 -0.028 0.000 1.094 106 S CA -0.503 57.551 58.200 -0.243 0.000 0.931 106 S CB 1.341 64.111 63.200 -0.717 0.000 1.093 106 S HN 0.566 nan 8.310 nan 0.000 0.488 107 D N 1.434 121.830 120.400 -0.006 0.000 2.350 107 D HA -0.036 4.608 4.640 0.006 0.000 0.216 107 D C 1.023 177.440 176.300 0.194 0.000 0.968 107 D CA 0.924 54.989 54.000 0.107 0.000 0.894 107 D CB -0.151 40.573 40.800 -0.127 0.000 0.909 107 D HN 0.744 nan 8.370 nan 0.000 0.520 108 D N 0.238 120.698 120.400 0.099 0.000 2.352 108 D HA -0.093 4.550 4.640 0.006 0.000 0.232 108 D C 0.368 176.734 176.300 0.111 0.000 1.055 108 D CA 0.137 54.207 54.000 0.117 0.000 0.891 108 D CB -0.166 40.718 40.800 0.140 0.000 0.897 108 D HN 0.069 nan 8.370 nan 0.000 0.529 109 K N -1.727 118.740 120.400 0.111 0.000 3.512 109 K HA -0.160 4.164 4.320 0.006 0.000 0.309 109 K C 0.106 176.784 176.600 0.130 0.000 1.350 109 K CA 1.289 57.638 56.287 0.104 0.000 0.960 109 K CB -2.609 29.939 32.500 0.080 0.000 1.290 109 K HN 0.558 nan 8.250 nan 0.000 0.454 110 T N -1.267 113.354 114.554 0.113 0.000 2.942 110 T HA 0.748 5.101 4.350 0.006 0.000 0.289 110 T C -0.141 174.608 174.700 0.082 0.000 1.044 110 T CA -1.127 61.023 62.100 0.083 0.000 1.023 110 T CB 1.887 70.798 68.868 0.071 0.000 1.123 110 T HN 0.077 nan 8.240 nan 0.000 0.512 111 L N 0.756 121.937 121.223 -0.070 0.000 2.330 111 L HA 0.679 5.022 4.340 0.006 0.000 0.271 111 L C 0.186 176.974 176.870 -0.137 0.000 1.013 111 L CA -0.770 54.034 54.840 -0.060 0.000 0.816 111 L CB 1.647 43.544 42.059 -0.270 0.000 1.287 111 L HN 0.674 nan 8.230 nan 0.000 0.435 112 K N 1.922 122.262 120.400 -0.101 0.000 2.378 112 K HA 0.656 4.980 4.320 0.006 0.000 0.252 112 K C -1.296 174.974 176.600 -0.550 0.000 0.931 112 K CA -0.509 55.469 56.287 -0.516 0.000 0.794 112 K CB 2.297 34.192 32.500 -1.009 0.000 1.181 112 K HN 0.405 nan 8.250 nan 0.000 0.425 113 I N 2.317 122.544 120.570 -0.572 0.000 2.336 113 I HA 0.342 4.515 4.170 0.006 0.000 0.292 113 I C -0.955 174.904 176.117 -0.429 0.000 0.991 113 I CA -0.641 60.473 61.300 -0.309 0.000 1.227 113 I CB 0.739 38.668 38.000 -0.118 0.000 1.366 113 I HN 0.409 nan 8.210 nan 0.000 0.466 114 W N 4.351 125.644 121.300 -0.011 0.000 2.736 114 W HA 0.320 4.983 4.660 0.006 0.000 0.335 114 W C -0.153 176.344 176.519 -0.038 0.000 1.059 114 W CA -0.628 56.686 57.345 -0.051 0.000 1.226 114 W CB 0.913 30.317 29.460 -0.094 0.000 1.416 114 W HN 0.315 nan 8.180 nan 0.000 0.505 115 D N 2.170 122.685 120.400 0.191 0.000 2.339 115 D HA 0.026 4.669 4.640 0.006 0.000 0.241 115 D C 0.795 177.137 176.300 0.071 0.000 1.183 115 D CA 0.159 54.223 54.000 0.106 0.000 0.859 115 D CB 2.018 42.856 40.800 0.064 0.000 1.067 115 D HN 0.350 nan 8.370 nan 0.000 0.484 116 V N 3.970 123.898 119.914 0.023 0.000 2.427 116 V HA -0.180 3.943 4.120 0.006 0.000 0.248 116 V C 2.189 178.215 176.094 -0.114 0.000 1.051 116 V CA 2.318 64.565 62.300 -0.088 0.000 1.048 116 V CB -0.124 31.618 31.823 -0.135 0.000 0.666 116 V HN 0.639 nan 8.190 nan 0.000 0.456 117 S N 0.491 116.160 115.700 -0.051 0.000 2.365 117 S HA -0.211 4.262 4.470 0.006 0.000 0.225 117 S C 2.145 176.712 174.600 -0.055 0.000 1.039 117 S CA 2.662 60.832 58.200 -0.050 0.000 1.033 117 S CB -0.430 62.771 63.200 0.003 0.000 0.887 117 S HN 0.954 nan 8.310 nan 0.000 0.447 118 S N -1.013 114.672 115.700 -0.026 0.000 2.486 118 S HA 0.394 4.867 4.470 0.006 0.000 0.220 118 S C 1.647 176.234 174.600 -0.021 0.000 1.011 118 S CA 0.923 59.111 58.200 -0.019 0.000 0.921 118 S CB -0.095 63.108 63.200 0.005 0.000 0.785 118 S HN 1.355 nan 8.310 nan 0.000 0.517 119 G N 1.299 110.088 108.800 -0.019 0.000 2.179 119 G HA2 -0.257 3.706 3.960 0.006 0.000 0.260 119 G HA3 -0.257 3.706 3.960 0.006 0.000 0.260 119 G C -0.078 174.907 174.900 0.142 0.000 0.977 119 G CA 0.316 45.408 45.100 -0.012 0.000 0.641 119 G HN 0.587 nan 8.290 nan 0.000 0.533 120 K N -0.131 120.358 120.400 0.149 0.000 2.174 120 K HA 0.455 4.779 4.320 0.006 0.000 0.275 120 K C 0.547 177.257 176.600 0.184 0.000 1.015 120 K CA -0.372 56.007 56.287 0.153 0.000 0.933 120 K CB 1.576 34.108 32.500 0.055 0.000 1.025 120 K HN 0.241 nan 8.250 nan 0.000 0.463 121 C N 5.372 124.690 119.300 0.030 0.000 2.624 121 C HA 0.147 4.611 4.460 0.006 0.000 0.397 121 C C 1.725 176.556 174.990 -0.265 0.000 1.331 121 C CA -0.479 58.287 59.018 -0.419 0.000 1.716 121 C CB -1.574 25.745 27.740 -0.702 0.000 2.452 121 C HN 0.830 nan 8.230 nan 0.000 0.586 122 L N 3.655 124.729 121.223 -0.249 0.000 2.162 122 L HA 0.181 4.524 4.340 0.006 0.000 0.205 122 L C 0.993 177.760 176.870 -0.173 0.000 1.086 122 L CA 1.122 55.872 54.840 -0.150 0.000 0.778 122 L CB -0.368 41.641 42.059 -0.085 0.000 0.928 122 L HN 0.611 nan 8.230 nan 0.000 0.446 123 K N -1.197 119.050 120.400 -0.255 0.000 2.527 123 K HA 0.399 4.723 4.320 0.006 0.000 0.260 123 K C -1.144 175.263 176.600 -0.320 0.000 0.937 123 K CA -0.340 55.812 56.287 -0.225 0.000 0.826 123 K CB 2.526 34.929 32.500 -0.162 0.000 1.359 123 K HN -0.312 nan 8.250 nan 0.000 0.434 124 T N 2.395 116.794 114.554 -0.258 0.000 2.792 124 T HA 0.421 4.775 4.350 0.006 0.000 0.280 124 T C -0.639 173.917 174.700 -0.240 0.000 0.990 124 T CA -0.694 61.242 62.100 -0.272 0.000 0.960 124 T CB 0.388 69.127 68.868 -0.216 0.000 0.939 124 T HN 0.236 nan 8.240 nan 0.000 0.439 125 L N 4.349 125.354 121.223 -0.363 0.000 2.259 125 L HA 0.459 4.803 4.340 0.006 0.000 0.288 125 L C 0.329 176.947 176.870 -0.419 0.000 1.051 125 L CA -0.491 53.993 54.840 -0.595 0.000 0.824 125 L CB 0.422 41.693 42.059 -1.313 0.000 1.206 125 L HN 0.405 nan 8.230 nan 0.000 0.429 126 K N 2.022 122.395 120.400 -0.044 0.000 2.221 126 K HA 0.719 5.042 4.320 0.006 0.000 0.258 126 K C 0.521 177.319 176.600 0.330 0.000 0.944 126 K CA -0.311 56.046 56.287 0.117 0.000 0.823 126 K CB 2.372 34.911 32.500 0.065 0.000 1.113 126 K HN 0.711 nan 8.250 nan 0.000 0.431 127 G N 1.018 109.982 108.800 0.274 0.000 3.724 127 G HA2 -0.112 3.851 3.960 0.006 0.000 0.212 127 G HA3 -0.112 3.851 3.960 0.006 0.000 0.212 127 G C -0.286 174.650 174.900 0.061 0.000 0.928 127 G CA -0.517 44.671 45.100 0.147 0.000 0.879 127 G HN 0.553 nan 8.290 nan 0.000 0.424 128 H N 1.817 121.009 119.070 0.204 0.000 2.871 128 H HA 0.311 4.871 4.556 0.006 0.000 0.355 128 H C 1.543 176.899 175.328 0.046 0.000 1.092 128 H CA 1.244 57.356 56.048 0.106 0.000 1.420 128 H CB 1.607 31.441 29.762 0.120 0.000 1.400 128 H HN 0.352 nan 8.280 nan 0.000 0.604 129 S N 1.739 117.529 115.700 0.150 0.000 2.577 129 S HA 0.073 4.546 4.470 0.006 0.000 0.219 129 S C 0.693 175.288 174.600 -0.008 0.000 0.962 129 S CA -0.370 57.863 58.200 0.055 0.000 0.921 129 S CB 0.376 63.596 63.200 0.032 0.000 0.789 129 S HN 0.575 nan 8.310 nan 0.000 0.497 130 N N -0.356 118.330 118.700 -0.024 0.000 3.364 130 N HA 0.303 5.046 4.740 0.006 0.000 0.294 130 N C -1.815 173.568 175.510 -0.211 0.000 1.562 130 N CA -0.768 52.148 53.050 -0.225 0.000 0.862 130 N CB 0.321 38.669 38.487 -0.232 0.000 1.691 130 N HN 0.026 nan 8.380 nan 0.000 0.572 131 Y N 0.269 120.435 120.300 -0.224 0.000 2.904 131 Y HA 0.028 4.582 4.550 0.006 0.000 0.336 131 Y C 0.685 176.347 175.900 -0.397 0.000 1.263 131 Y CA -0.144 57.789 58.100 -0.279 0.000 1.547 131 Y CB -0.231 38.020 38.460 -0.348 0.000 1.272 131 Y HN -0.008 nan 8.280 nan 0.000 0.596 132 V N 5.194 125.073 119.914 -0.059 0.000 2.432 132 V HA 0.093 4.217 4.120 0.006 0.000 0.275 132 V C 0.308 176.472 176.094 0.117 0.000 1.043 132 V CA -0.408 61.819 62.300 -0.122 0.000 0.925 132 V CB 0.577 32.376 31.823 -0.041 0.000 0.985 132 V HN 0.648 nan 8.190 nan 0.000 0.466 133 F N 2.576 122.559 119.950 0.055 0.000 2.622 133 F HA 0.269 4.800 4.527 0.006 0.000 0.288 133 F C 0.980 176.846 175.800 0.110 0.000 1.120 133 F CA -0.730 57.330 58.000 0.101 0.000 1.423 133 F CB 0.145 39.227 39.000 0.137 0.000 1.127 133 F HN 0.655 nan 8.300 nan 0.000 0.588 134 C N -0.930 118.539 119.300 0.281 0.000 3.170 134 C HA 0.801 5.264 4.460 0.006 0.000 0.319 134 C C -0.514 174.594 174.990 0.198 0.000 1.260 134 C CA -1.699 57.466 59.018 0.246 0.000 1.374 134 C CB 1.081 28.944 27.740 0.205 0.000 1.739 134 C HN 0.442 nan 8.230 nan 0.000 0.479 135 C N 1.349 120.780 119.300 0.218 0.000 3.285 135 C HA 0.929 5.393 4.460 0.006 0.000 0.325 135 C C -1.483 173.643 174.990 0.227 0.000 1.304 135 C CA -0.308 58.816 59.018 0.177 0.000 1.319 135 C CB 1.378 29.183 27.740 0.108 0.000 1.640 135 C HN 1.143 nan 8.230 nan 0.000 0.477 136 N N -0.276 118.553 118.700 0.215 0.000 2.636 136 N HA 0.552 5.295 4.740 0.006 0.000 0.261 136 N C -1.754 173.966 175.510 0.350 0.000 1.195 136 N CA -0.326 52.929 53.050 0.342 0.000 0.902 136 N CB 1.622 40.379 38.487 0.448 0.000 1.627 136 N HN 0.738 nan 8.380 nan 0.000 0.491 137 F N 1.247 121.414 119.950 0.363 0.000 2.382 137 F HA 0.266 4.796 4.527 0.006 0.000 0.331 137 F C 1.458 177.366 175.800 0.181 0.000 1.121 137 F CA -0.477 57.682 58.000 0.265 0.000 1.183 137 F CB 0.664 39.767 39.000 0.173 0.000 1.207 137 F HN 0.426 nan 8.300 nan 0.000 0.555 138 N N 2.235 120.870 118.700 -0.108 0.000 2.424 138 N HA 0.176 4.920 4.740 0.006 0.000 0.257 138 N C -2.391 173.026 175.510 -0.155 0.000 1.250 138 N CA -1.904 50.732 53.050 -0.689 0.000 0.946 138 N CB -0.059 37.624 38.487 -1.340 0.000 1.175 138 N HN 0.141 nan 8.380 nan 0.000 0.477 139 P HA -0.122 nan 4.420 nan 0.000 0.218 139 P C 0.800 178.073 177.300 -0.044 0.000 1.148 139 P CA 1.676 64.751 63.100 -0.042 0.000 0.822 139 P CB 0.160 31.834 31.700 -0.044 0.000 0.784 140 Q N -1.337 118.415 119.800 -0.080 0.000 2.291 140 Q HA 0.021 4.365 4.340 0.006 0.000 0.205 140 Q C 1.065 177.053 176.000 -0.020 0.000 0.970 140 Q CA 0.986 56.760 55.803 -0.048 0.000 0.876 140 Q CB -0.607 28.097 28.738 -0.057 0.000 0.935 140 Q HN -0.001 nan 8.270 nan 0.000 0.455 141 S N 0.127 115.831 115.700 0.007 0.000 3.382 141 S HA -0.155 4.318 4.470 0.006 0.000 0.293 141 S C 0.569 175.266 174.600 0.163 0.000 1.262 141 S CA 0.892 59.138 58.200 0.076 0.000 0.969 141 S CB -1.589 61.550 63.200 -0.102 0.000 1.136 141 S HN 0.793 nan 8.310 nan 0.000 0.635 142 N N 0.599 119.363 118.700 0.107 0.000 2.254 142 N HA 0.296 5.040 4.740 0.006 0.000 0.190 142 N C 0.098 175.684 175.510 0.127 0.000 1.107 142 N CA 0.094 53.210 53.050 0.111 0.000 0.869 142 N CB 0.148 38.668 38.487 0.054 0.000 0.983 142 N HN 0.537 nan 8.380 nan 0.000 0.487 143 L N 0.281 121.576 121.223 0.119 0.000 2.354 143 L HA 0.590 4.934 4.340 0.006 0.000 0.264 143 L C -0.767 176.217 176.870 0.189 0.000 1.008 143 L CA -1.001 53.926 54.840 0.144 0.000 0.819 143 L CB 2.456 44.578 42.059 0.105 0.000 1.339 143 L HN -0.128 nan 8.230 nan 0.000 0.420 144 I N 1.451 122.161 120.570 0.233 0.000 2.569 144 I HA 0.484 4.658 4.170 0.006 0.000 0.296 144 I C -0.803 175.570 176.117 0.426 0.000 1.028 144 I CA -0.820 60.590 61.300 0.184 0.000 1.082 144 I CB 2.634 40.556 38.000 -0.130 0.000 1.264 144 I HN 0.196 nan 8.210 nan 0.000 0.429 145 V N 5.443 125.584 119.914 0.378 0.000 2.581 145 V HA 0.763 4.886 4.120 0.006 0.000 0.303 145 V C -0.373 175.846 176.094 0.209 0.000 1.041 145 V CA -0.015 62.400 62.300 0.192 0.000 0.907 145 V CB 2.043 33.718 31.823 -0.247 0.000 0.994 145 V HN 0.875 nan 8.190 nan 0.000 0.442 146 S N 4.140 120.006 115.700 0.277 0.000 2.569 146 S HA 0.949 5.423 4.470 0.006 0.000 0.280 146 S C -0.384 174.345 174.600 0.215 0.000 1.111 146 S CA -0.215 58.168 58.200 0.305 0.000 0.887 146 S CB 1.873 65.408 63.200 0.558 0.000 1.095 146 S HN 1.424 nan 8.310 nan 0.000 0.476 147 G N -0.182 108.685 108.800 0.112 0.000 2.563 147 G HA2 0.690 4.654 3.960 0.006 0.000 0.302 147 G HA3 0.690 4.654 3.960 0.006 0.000 0.302 147 G C -1.205 173.627 174.900 -0.113 0.000 1.301 147 G CA -0.686 44.433 45.100 0.031 0.000 0.965 147 G HN 1.026 nan 8.290 nan 0.000 0.480 148 S N 0.344 115.928 115.700 -0.194 0.000 2.588 148 S HA 0.448 4.922 4.470 0.006 0.000 0.275 148 S C 0.461 174.898 174.600 -0.271 0.000 1.130 148 S CA -0.600 57.367 58.200 -0.388 0.000 0.855 148 S CB 1.277 64.042 63.200 -0.725 0.000 1.116 148 S HN 0.724 nan 8.310 nan 0.000 0.472 149 F N 2.550 122.096 119.950 -0.672 0.000 2.287 149 F HA -0.104 4.427 4.527 0.006 0.000 0.301 149 F C 1.831 177.512 175.800 -0.198 0.000 1.069 149 F CA 2.432 60.168 58.000 -0.440 0.000 1.372 149 F CB 0.026 38.701 39.000 -0.542 0.000 1.056 149 F HN 0.805 nan 8.300 nan 0.000 0.523 150 D N -0.238 120.155 120.400 -0.010 0.000 2.378 150 D HA -0.173 4.470 4.640 0.006 0.000 0.227 150 D C 0.599 176.887 176.300 -0.021 0.000 1.012 150 D CA 1.051 55.062 54.000 0.018 0.000 0.905 150 D CB -0.701 40.147 40.800 0.079 0.000 0.895 150 D HN 0.649 nan 8.370 nan 0.000 0.532 151 E N -1.711 118.457 120.200 -0.052 0.000 4.047 151 E HA -0.178 4.176 4.350 0.006 0.000 0.340 151 E C -0.382 176.240 176.600 0.036 0.000 0.720 151 E CA 0.819 57.212 56.400 -0.010 0.000 1.320 151 E CB -2.115 27.570 29.700 -0.026 0.000 1.685 151 E HN 0.521 nan 8.360 nan 0.000 0.416 152 S N -0.321 115.404 115.700 0.042 0.000 2.638 152 S HA 0.719 5.193 4.470 0.006 0.000 0.298 152 S C -0.014 174.618 174.600 0.054 0.000 1.111 152 S CA -0.734 57.483 58.200 0.028 0.000 1.027 152 S CB 2.705 65.925 63.200 0.034 0.000 1.064 152 S HN 0.070 nan 8.310 nan 0.000 0.525 153 V N 1.977 121.838 119.914 -0.089 0.000 2.459 153 V HA 0.577 4.700 4.120 0.006 0.000 0.295 153 V C -0.022 175.964 176.094 -0.180 0.000 1.029 153 V CA -0.706 61.521 62.300 -0.121 0.000 0.874 153 V CB 1.502 33.105 31.823 -0.366 0.000 0.985 153 V HN 0.901 nan 8.190 nan 0.000 0.438 154 R N 3.995 124.442 120.500 -0.090 0.000 2.740 154 R HA 0.728 5.072 4.340 0.006 0.000 0.282 154 R C -1.315 174.781 176.300 -0.339 0.000 0.969 154 R CA -0.747 55.128 56.100 -0.376 0.000 0.918 154 R CB 2.462 32.340 30.300 -0.702 0.000 1.175 154 R HN 0.579 nan 8.270 nan 0.000 0.464 155 I N 1.806 122.100 120.570 -0.461 0.000 2.406 155 I HA 0.373 4.547 4.170 0.006 0.000 0.290 155 I C -1.053 174.881 176.117 -0.305 0.000 0.999 155 I CA -0.559 60.623 61.300 -0.198 0.000 1.124 155 I CB 1.247 39.203 38.000 -0.073 0.000 1.289 155 I HN 0.378 nan 8.210 nan 0.000 0.441 156 W N 3.825 125.133 121.300 0.014 0.000 2.736 156 W HA 0.369 5.032 4.660 0.005 0.000 0.335 156 W C -0.362 176.165 176.519 0.013 0.000 1.059 156 W CA -0.629 56.711 57.345 -0.007 0.000 1.226 156 W CB 0.977 30.421 29.460 -0.026 0.000 1.416 156 W HN 0.348 nan 8.180 nan 0.000 0.505 157 D N 1.150 121.694 120.400 0.239 0.000 2.325 157 D HA 0.160 4.804 4.640 0.006 0.000 0.251 157 D C 0.807 177.199 176.300 0.153 0.000 1.196 157 D CA 0.030 54.123 54.000 0.156 0.000 0.866 157 D CB 1.489 42.349 40.800 0.100 0.000 1.101 157 D HN 0.188 nan 8.370 nan 0.000 0.476 158 V N 4.722 124.722 119.914 0.144 0.000 2.343 158 V HA -0.222 3.902 4.120 0.006 0.000 0.247 158 V C 2.350 178.502 176.094 0.097 0.000 1.051 158 V CA 1.698 64.081 62.300 0.139 0.000 1.036 158 V CB -0.529 31.430 31.823 0.226 0.000 0.654 158 V HN 0.672 nan 8.190 nan 0.000 0.451 159 K N 0.345 120.795 120.400 0.084 0.000 2.026 159 K HA -0.195 4.129 4.320 0.006 0.000 0.208 159 K C 2.110 178.736 176.600 0.043 0.000 1.048 159 K CA 2.076 58.398 56.287 0.057 0.000 0.929 159 K CB -0.178 32.351 32.500 0.048 0.000 0.713 159 K HN 0.672 nan 8.250 nan 0.000 0.439 160 T N -4.279 110.306 114.554 0.052 0.000 3.014 160 T HA 0.212 4.565 4.350 0.006 0.000 0.250 160 T C 1.340 176.069 174.700 0.049 0.000 1.060 160 T CA 0.517 62.643 62.100 0.042 0.000 1.040 160 T CB 0.479 69.373 68.868 0.044 0.000 0.971 160 T HN 0.382 nan 8.240 nan 0.000 0.497 161 G N 1.873 110.715 108.800 0.070 0.000 2.168 161 G HA2 -0.238 3.725 3.960 0.006 0.000 0.263 161 G HA3 -0.238 3.725 3.960 0.006 0.000 0.263 161 G C 0.050 175.069 174.900 0.197 0.000 0.977 161 G CA 0.184 45.333 45.100 0.081 0.000 0.659 161 G HN 0.594 nan 8.290 nan 0.000 0.533 162 K N -0.111 120.396 120.400 0.179 0.000 2.144 162 K HA 0.409 4.732 4.320 0.006 0.000 0.270 162 K C 0.560 177.271 176.600 0.185 0.000 1.005 162 K CA -0.529 55.862 56.287 0.173 0.000 0.932 162 K CB 1.515 34.056 32.500 0.069 0.000 1.021 162 K HN 0.269 nan 8.250 nan 0.000 0.462 163 C N 5.000 124.305 119.300 0.008 0.000 2.555 163 C HA 0.157 4.621 4.460 0.006 0.000 0.385 163 C C 2.005 176.817 174.990 -0.297 0.000 1.296 163 C CA -0.471 58.263 59.018 -0.475 0.000 1.757 163 C CB -1.670 25.542 27.740 -0.880 0.000 2.445 163 C HN 0.767 nan 8.230 nan 0.000 0.571 164 L N 3.981 125.045 121.223 -0.263 0.000 2.127 164 L HA 0.171 4.514 4.340 0.006 0.000 0.203 164 L C 1.127 177.881 176.870 -0.193 0.000 1.080 164 L CA 1.128 55.871 54.840 -0.161 0.000 0.768 164 L CB -0.374 41.634 42.059 -0.086 0.000 0.924 164 L HN 0.629 nan 8.230 nan 0.000 0.444 165 K N -0.545 119.689 120.400 -0.277 0.000 2.498 165 K HA 0.410 4.734 4.320 0.006 0.000 0.254 165 K C -1.196 175.194 176.600 -0.350 0.000 0.933 165 K CA -0.412 55.724 56.287 -0.253 0.000 0.806 165 K CB 2.538 34.925 32.500 -0.188 0.000 1.301 165 K HN -0.269 nan 8.250 nan 0.000 0.432 166 T N 2.938 117.315 114.554 -0.294 0.000 2.791 166 T HA 0.390 4.744 4.350 0.006 0.000 0.288 166 T C -0.351 174.197 174.700 -0.253 0.000 0.999 166 T CA -0.667 61.253 62.100 -0.301 0.000 0.952 166 T CB 0.346 69.053 68.868 -0.267 0.000 0.938 166 T HN 0.250 nan 8.240 nan 0.000 0.444 167 L N 5.715 126.747 121.223 -0.318 0.000 2.264 167 L HA 0.396 4.740 4.340 0.006 0.000 0.289 167 L C -1.841 174.855 176.870 -0.289 0.000 1.044 167 L CA -2.312 52.295 54.840 -0.388 0.000 0.807 167 L CB 1.110 42.691 42.059 -0.796 0.000 1.192 167 L HN 0.346 nan 8.230 nan 0.000 0.425 168 P HA 0.108 nan 4.420 nan 0.000 0.237 168 P C 0.468 177.744 177.300 -0.041 0.000 1.788 168 P CA -0.128 62.925 63.100 -0.077 0.000 1.061 168 P CB 0.870 32.550 31.700 -0.033 0.000 1.967 169 A N 1.782 124.529 122.820 -0.122 0.000 1.929 169 A HA -0.036 4.287 4.320 0.006 0.000 0.216 169 A C 0.945 178.352 177.584 -0.295 0.000 1.176 169 A CA 1.184 53.151 52.037 -0.116 0.000 0.628 169 A CB -0.450 18.405 19.000 -0.240 0.000 0.816 169 A HN 0.447 nan 8.150 nan 0.000 0.444 170 H N -2.565 116.549 119.070 0.074 0.000 2.966 170 H HA 0.369 4.928 4.556 0.006 0.000 0.330 170 H C -0.200 175.131 175.328 0.004 0.000 1.292 170 H CA 0.142 56.215 56.048 0.041 0.000 1.127 170 H CB 1.280 31.054 29.762 0.020 0.000 1.863 170 H HN 0.234 nan 8.280 nan 0.000 0.543 171 S N -0.181 115.602 115.700 0.139 0.000 2.602 171 S HA 0.280 4.753 4.470 0.006 0.000 0.240 171 S C -0.153 174.455 174.600 0.014 0.000 0.992 171 S CA -0.357 57.873 58.200 0.050 0.000 0.971 171 S CB 0.403 63.624 63.200 0.035 0.000 0.855 171 S HN 0.458 nan 8.310 nan 0.000 0.481 172 D N 0.759 121.169 120.400 0.016 0.000 2.665 172 D HA 0.391 5.034 4.640 0.006 0.000 0.287 172 D C -3.267 173.005 176.300 -0.047 0.000 1.266 172 D CA -1.522 52.452 54.000 -0.044 0.000 0.830 172 D CB 1.549 42.361 40.800 0.019 0.000 1.356 172 D HN -0.125 nan 8.370 nan 0.000 0.437 173 P HA -0.009 nan 4.420 nan 0.000 0.264 173 P C -0.294 177.078 177.300 0.119 0.000 1.179 173 P CA -0.021 63.099 63.100 0.034 0.000 0.763 173 P CB 0.486 32.356 31.700 0.284 0.000 0.806 174 V N 3.231 123.194 119.914 0.082 0.000 2.427 174 V HA 0.033 4.157 4.120 0.006 0.000 0.268 174 V C 1.517 177.667 176.094 0.094 0.000 1.046 174 V CA 0.698 62.992 62.300 -0.010 0.000 0.970 174 V CB 0.460 32.304 31.823 0.035 0.000 1.001 174 V HN 0.695 nan 8.190 nan 0.000 0.476 175 S N 3.335 118.943 115.700 -0.154 0.000 2.470 175 S HA 0.485 4.958 4.470 0.006 0.000 0.222 175 S C 0.646 175.186 174.600 -0.099 0.000 1.024 175 S CA 0.376 58.482 58.200 -0.156 0.000 0.931 175 S CB 0.364 63.196 63.200 -0.614 0.000 0.791 175 S HN 1.188 nan 8.310 nan 0.000 0.513 176 A N 0.664 123.396 122.820 -0.146 0.000 2.604 176 A HA 0.696 5.020 4.320 0.006 0.000 0.295 176 A C -1.074 176.447 177.584 -0.105 0.000 1.067 176 A CA -0.444 51.506 52.037 -0.145 0.000 0.683 176 A CB 1.455 20.210 19.000 -0.409 0.000 1.281 176 A HN 1.118 nan 8.150 nan 0.000 0.407 177 V N -0.660 119.237 119.914 -0.027 0.000 2.888 177 V HA 0.927 5.051 4.120 0.006 0.000 0.309 177 V C -0.995 175.157 176.094 0.097 0.000 1.114 177 V CA -0.554 61.741 62.300 -0.008 0.000 0.940 177 V CB 1.485 33.296 31.823 -0.020 0.000 1.021 177 V HN 1.625 nan 8.190 nan 0.000 0.426 178 H N 2.668 121.703 119.070 -0.060 0.000 3.086 178 H HA 0.713 5.272 4.556 0.005 0.000 0.353 178 H C -1.978 173.462 175.328 0.186 0.000 1.134 178 H CA -0.720 55.388 56.048 0.100 0.000 1.248 178 H CB 1.743 31.578 29.762 0.120 0.000 1.878 178 H HN 0.679 nan 8.280 nan 0.000 0.527 179 F N 3.273 123.154 119.950 -0.114 0.000 2.371 179 F HA 0.219 4.749 4.527 0.005 0.000 0.329 179 F C 1.190 176.810 175.800 -0.300 0.000 1.107 179 F CA -0.311 57.642 58.000 -0.078 0.000 1.137 179 F CB 0.706 39.675 39.000 -0.050 0.000 1.214 179 F HN 0.688 nan 8.300 nan 0.000 0.536 180 N N 1.690 120.259 118.700 -0.218 0.000 2.374 180 N HA 0.115 4.858 4.740 0.006 0.000 0.284 180 N C 1.012 176.383 175.510 -0.233 0.000 1.280 180 N CA -0.403 52.260 53.050 -0.645 0.000 0.963 180 N CB 0.108 37.855 38.487 -1.232 0.000 1.141 180 N HN 0.635 nan 8.380 nan 0.000 0.565 181 R N -1.052 119.325 120.500 -0.205 0.000 2.127 181 R HA -0.145 4.198 4.340 0.006 0.000 0.238 181 R C 0.143 176.402 176.300 -0.067 0.000 1.134 181 R CA 2.038 58.088 56.100 -0.083 0.000 0.975 181 R CB -0.176 30.084 30.300 -0.067 0.000 0.865 181 R HN 0.812 nan 8.270 nan 0.000 0.447 182 D N -2.733 117.614 120.400 -0.087 0.000 2.503 182 D HA 0.096 4.739 4.640 0.006 0.000 0.218 182 D C 0.863 177.118 176.300 -0.075 0.000 1.183 182 D CA 0.632 54.592 54.000 -0.067 0.000 0.827 182 D CB 0.666 41.434 40.800 -0.053 0.000 1.034 182 D HN 0.266 nan 8.370 nan 0.000 0.510 183 G N 0.895 109.654 108.800 -0.068 0.000 2.179 183 G HA2 -0.373 3.591 3.960 0.006 0.000 0.260 183 G HA3 -0.373 3.591 3.960 0.006 0.000 0.260 183 G C 1.161 176.114 174.900 0.087 0.000 0.977 183 G CA 0.869 45.929 45.100 -0.066 0.000 0.641 183 G HN 0.669 nan 8.290 nan 0.000 0.533 184 S N -0.914 114.812 115.700 0.042 0.000 2.461 184 S HA 0.492 4.966 4.470 0.006 0.000 0.228 184 S C 0.934 175.600 174.600 0.110 0.000 1.005 184 S CA 0.842 59.079 58.200 0.061 0.000 0.942 184 S CB 0.218 63.428 63.200 0.016 0.000 0.776 184 S HN 0.664 nan 8.310 nan 0.000 0.514 185 L N 0.569 121.853 121.223 0.101 0.000 2.354 185 L HA 0.664 5.008 4.340 0.006 0.000 0.264 185 L C -0.946 176.065 176.870 0.235 0.000 1.008 185 L CA -1.012 53.911 54.840 0.139 0.000 0.819 185 L CB 2.054 44.140 42.059 0.046 0.000 1.339 185 L HN 0.093 nan 8.230 nan 0.000 0.420 186 I N 1.496 122.225 120.570 0.265 0.000 2.509 186 I HA 0.466 4.639 4.170 0.006 0.000 0.293 186 I C -0.706 175.597 176.117 0.309 0.000 1.020 186 I CA -0.832 60.573 61.300 0.176 0.000 1.088 186 I CB 2.521 40.477 38.000 -0.072 0.000 1.267 186 I HN 0.200 nan 8.210 nan 0.000 0.430 187 V N 5.626 125.626 119.914 0.144 0.000 2.483 187 V HA 0.729 4.852 4.120 0.006 0.000 0.295 187 V C -0.229 175.855 176.094 -0.018 0.000 1.035 187 V CA -0.013 62.210 62.300 -0.128 0.000 0.896 187 V CB 1.971 33.348 31.823 -0.743 0.000 0.986 187 V HN 0.878 nan 8.190 nan 0.000 0.447 188 S N 4.343 120.106 115.700 0.104 0.000 2.568 188 S HA 0.893 5.366 4.470 0.006 0.000 0.293 188 S C -0.571 174.049 174.600 0.034 0.000 1.089 188 S CA -0.236 58.041 58.200 0.130 0.000 0.945 188 S CB 1.971 65.404 63.200 0.388 0.000 1.077 188 S HN 1.370 nan 8.310 nan 0.000 0.485 189 S N 0.505 116.101 115.700 -0.174 0.000 2.599 189 S HA 0.892 5.365 4.470 0.006 0.000 0.287 189 S C -0.606 173.615 174.600 -0.631 0.000 1.105 189 S CA -0.702 57.281 58.200 -0.361 0.000 0.899 189 S CB 1.545 64.536 63.200 -0.348 0.000 1.100 189 S HN 1.332 nan 8.310 nan 0.000 0.482 190 S N -0.420 114.859 115.700 -0.701 0.000 2.570 190 S HA 0.513 4.987 4.470 0.006 0.000 0.270 190 S C -0.739 173.569 174.600 -0.486 0.000 1.149 190 S CA -0.652 57.139 58.200 -0.682 0.000 0.837 190 S CB 0.536 63.214 63.200 -0.869 0.000 1.124 190 S HN 0.652 nan 8.310 nan 0.000 0.465 191 Y N 1.532 121.752 120.300 -0.132 0.000 2.639 191 Y HA -0.024 4.530 4.550 0.006 0.000 0.297 191 Y C 2.076 177.936 175.900 -0.067 0.000 1.151 191 Y CA 1.094 59.146 58.100 -0.080 0.000 1.335 191 Y CB -0.342 38.086 38.460 -0.054 0.000 0.994 191 Y HN 0.770 nan 8.280 nan 0.000 0.548 192 D N -1.119 119.287 120.400 0.009 0.000 2.348 192 D HA -0.012 4.631 4.640 0.006 0.000 0.216 192 D C 1.918 178.222 176.300 0.006 0.000 0.970 192 D CA 1.089 55.103 54.000 0.024 0.000 0.889 192 D CB -0.354 40.480 40.800 0.056 0.000 0.912 192 D HN 0.314 nan 8.370 nan 0.000 0.524 193 G N -0.486 108.292 108.800 -0.036 0.000 2.159 193 G HA2 -0.203 3.761 3.960 0.006 0.000 0.227 193 G HA3 -0.203 3.761 3.960 0.006 0.000 0.227 193 G C -0.036 174.828 174.900 -0.059 0.000 0.986 193 G CA 0.171 45.248 45.100 -0.039 0.000 0.651 193 G HN 0.392 nan 8.290 nan 0.000 0.523 194 L N 0.026 121.220 121.223 -0.049 0.000 2.331 194 L HA 0.732 5.076 4.340 0.006 0.000 0.275 194 L C 0.509 177.344 176.870 -0.057 0.000 1.022 194 L CA -1.043 53.780 54.840 -0.028 0.000 0.812 194 L CB 1.993 44.107 42.059 0.092 0.000 1.257 194 L HN 0.288 nan 8.230 nan 0.000 0.435 195 C N 2.966 122.192 119.300 -0.122 0.000 2.417 195 C HA 0.662 5.125 4.460 0.006 0.000 0.324 195 C C -0.243 174.660 174.990 -0.144 0.000 1.240 195 C CA -0.520 58.414 59.018 -0.140 0.000 1.632 195 C CB 1.152 28.725 27.740 -0.278 0.000 2.241 195 C HN 0.876 nan 8.230 nan 0.000 0.499 196 R N 5.013 125.456 120.500 -0.094 0.000 2.686 196 R HA 0.684 5.027 4.340 0.006 0.000 0.283 196 R C -1.105 174.947 176.300 -0.414 0.000 0.978 196 R CA -0.701 55.200 56.100 -0.331 0.000 0.897 196 R CB 1.718 31.741 30.300 -0.461 0.000 1.192 196 R HN 0.619 nan 8.270 nan 0.000 0.457 197 I N 2.155 122.395 120.570 -0.550 0.000 2.404 197 I HA 0.339 4.513 4.170 0.006 0.000 0.293 197 I C -0.753 175.071 176.117 -0.488 0.000 0.992 197 I CA -0.682 60.395 61.300 -0.372 0.000 1.149 197 I CB 1.235 39.066 38.000 -0.281 0.000 1.315 197 I HN 0.515 nan 8.210 nan 0.000 0.446 198 W N 3.523 124.803 121.300 -0.034 0.000 2.666 198 W HA 0.340 5.003 4.660 0.005 0.000 0.334 198 W C -0.072 176.453 176.519 0.011 0.000 1.051 198 W CA -0.613 56.717 57.345 -0.026 0.000 1.224 198 W CB 0.967 30.398 29.460 -0.049 0.000 1.405 198 W HN 0.410 nan 8.180 nan 0.000 0.513 199 D N 0.896 121.436 120.400 0.233 0.000 2.325 199 D HA 0.148 4.791 4.640 0.006 0.000 0.251 199 D C 1.091 177.499 176.300 0.180 0.000 1.196 199 D CA 0.430 54.530 54.000 0.167 0.000 0.866 199 D CB 1.324 42.190 40.800 0.111 0.000 1.101 199 D HN 0.317 nan 8.370 nan 0.000 0.476 200 T N 2.854 117.515 114.554 0.178 0.000 2.684 200 T HA -0.189 4.165 4.350 0.006 0.000 0.267 200 T C 1.845 176.617 174.700 0.121 0.000 1.036 200 T CA 1.514 63.726 62.100 0.186 0.000 1.148 200 T CB -0.252 68.783 68.868 0.278 0.000 0.863 200 T HN 0.575 nan 8.240 nan 0.000 0.436 201 A N 1.477 124.354 122.820 0.095 0.000 1.930 201 A HA -0.050 4.274 4.320 0.006 0.000 0.217 201 A C 2.484 180.096 177.584 0.047 0.000 1.175 201 A CA 1.982 54.055 52.037 0.061 0.000 0.627 201 A CB -0.517 18.512 19.000 0.047 0.000 0.815 201 A HN 0.599 nan 8.150 nan 0.000 0.443 202 S N -2.816 112.919 115.700 0.058 0.000 2.502 202 S HA 0.394 4.868 4.470 0.006 0.000 0.215 202 S C 1.464 176.098 174.600 0.056 0.000 1.009 202 S CA 1.138 59.367 58.200 0.049 0.000 0.908 202 S CB -0.057 63.173 63.200 0.051 0.000 0.801 202 S HN 1.879 nan 8.310 nan 0.000 0.505 203 G N 1.347 110.195 108.800 0.080 0.000 2.166 203 G HA2 -0.233 3.731 3.960 0.006 0.000 0.260 203 G HA3 -0.233 3.731 3.960 0.006 0.000 0.260 203 G C -0.129 174.913 174.900 0.237 0.000 0.986 203 G CA 0.314 45.469 45.100 0.092 0.000 0.683 203 G HN 0.549 nan 8.290 nan 0.000 0.527 204 Q N -0.555 119.377 119.800 0.221 0.000 2.293 204 Q HA 0.411 4.754 4.340 0.006 0.000 0.251 204 Q C 0.617 176.736 176.000 0.199 0.000 0.930 204 Q CA -0.585 55.340 55.803 0.202 0.000 0.893 204 Q CB 1.529 30.317 28.738 0.084 0.000 1.215 204 Q HN 0.430 nan 8.270 nan 0.000 0.425 205 C N 4.851 124.133 119.300 -0.029 0.000 2.540 205 C HA 0.241 4.704 4.460 0.006 0.000 0.377 205 C C 1.667 176.461 174.990 -0.326 0.000 1.274 205 C CA -0.329 58.341 59.018 -0.580 0.000 1.718 205 C CB -1.429 25.764 27.740 -0.911 0.000 2.391 205 C HN 0.843 nan 8.230 nan 0.000 0.565 206 L N 3.249 124.301 121.223 -0.286 0.000 2.307 206 L HA 0.231 4.575 4.340 0.006 0.000 0.211 206 L C 0.715 177.493 176.870 -0.153 0.000 1.099 206 L CA 0.726 55.477 54.840 -0.147 0.000 0.816 206 L CB -0.379 41.647 42.059 -0.055 0.000 0.952 206 L HN 0.533 nan 8.230 nan 0.000 0.455 207 K N -0.229 120.025 120.400 -0.243 0.000 2.543 207 K HA 0.350 4.674 4.320 0.006 0.000 0.255 207 K C -1.254 175.179 176.600 -0.280 0.000 0.934 207 K CA -0.176 56.002 56.287 -0.182 0.000 0.810 207 K CB 1.943 34.412 32.500 -0.053 0.000 1.315 207 K HN -0.276 nan 8.250 nan 0.000 0.433 208 T N 4.393 118.811 114.554 -0.227 0.000 2.770 208 T HA 0.468 4.822 4.350 0.006 0.000 0.283 208 T C -0.530 174.047 174.700 -0.205 0.000 0.988 208 T CA -0.617 61.344 62.100 -0.233 0.000 0.957 208 T CB 0.362 69.109 68.868 -0.203 0.000 0.930 208 T HN 0.352 nan 8.240 nan 0.000 0.443 209 L N 5.311 126.375 121.223 -0.265 0.000 2.276 209 L HA 0.642 4.985 4.340 0.006 0.000 0.286 209 L C 0.209 176.882 176.870 -0.328 0.000 1.061 209 L CA -0.822 53.790 54.840 -0.379 0.000 0.807 209 L CB 0.708 42.378 42.059 -0.649 0.000 1.177 209 L HN 0.616 nan 8.230 nan 0.000 0.429 210 I N -0.866 119.549 120.570 -0.259 0.000 2.846 210 I HA 0.625 4.799 4.170 0.006 0.000 0.307 210 I C -1.217 174.856 176.117 -0.073 0.000 1.053 210 I CA -0.663 60.551 61.300 -0.143 0.000 1.050 210 I CB 2.661 40.616 38.000 -0.075 0.000 1.239 210 I HN 0.459 nan 8.210 nan 0.000 0.439 211 D N 3.001 123.393 120.400 -0.013 0.000 2.863 211 D HA 0.272 4.916 4.640 0.006 0.000 0.245 211 D C -0.752 175.572 176.300 0.040 0.000 1.211 211 D CA 0.086 54.124 54.000 0.062 0.000 0.888 211 D CB 2.290 43.154 40.800 0.107 0.000 1.483 211 D HN 0.876 nan 8.370 nan 0.000 0.533 212 D N 2.284 122.712 120.400 0.046 0.000 2.506 212 D HA 0.105 4.749 4.640 0.006 0.000 0.234 212 D C 0.658 176.978 176.300 0.032 0.000 1.143 212 D CA 0.596 54.614 54.000 0.031 0.000 0.871 212 D CB 0.273 41.092 40.800 0.031 0.000 1.190 212 D HN 0.553 nan 8.370 nan 0.000 0.459 213 D N -0.315 120.098 120.400 0.022 0.000 2.034 213 D HA -0.242 4.401 4.640 0.006 0.000 0.191 213 D C 1.002 177.313 176.300 0.019 0.000 1.386 213 D CA 1.597 55.609 54.000 0.020 0.000 1.458 213 D CB -1.417 39.397 40.800 0.023 0.000 1.379 213 D HN 0.827 nan 8.370 nan 0.000 0.579 214 N N 0.137 118.850 118.700 0.021 0.000 2.740 214 N HA -0.113 4.630 4.740 0.006 0.000 0.248 214 N C -2.526 172.993 175.510 0.015 0.000 1.062 214 N CA 1.156 54.214 53.050 0.014 0.000 0.704 214 N CB -0.276 38.216 38.487 0.009 0.000 0.968 214 N HN 0.360 nan 8.380 nan 0.000 0.547 215 P HA 0.264 nan 4.420 nan 0.000 0.271 215 P C -2.599 174.715 177.300 0.024 0.000 1.218 215 P CA -0.959 62.157 63.100 0.025 0.000 0.780 215 P CB 0.159 31.877 31.700 0.030 0.000 0.901 216 P HA -0.016 nan 4.420 nan 0.000 0.262 216 P C -0.429 176.871 177.300 0.001 0.000 1.182 216 P CA 0.363 63.504 63.100 0.068 0.000 0.761 216 P CB 0.139 31.972 31.700 0.221 0.000 0.795 217 V N 3.263 123.102 119.914 -0.125 0.000 2.368 217 V HA 0.088 4.212 4.120 0.006 0.000 0.266 217 V C 1.384 177.266 176.094 -0.352 0.000 1.045 217 V CA 0.338 62.531 62.300 -0.178 0.000 0.899 217 V CB 0.555 32.255 31.823 -0.205 0.000 1.006 217 V HN 0.658 nan 8.190 nan 0.000 0.470 218 S N 3.710 119.298 115.700 -0.187 0.000 2.524 218 S HA 0.285 4.758 4.470 0.006 0.000 0.216 218 S C -0.087 174.466 174.600 -0.078 0.000 0.987 218 S CA -0.011 58.079 58.200 -0.185 0.000 0.909 218 S CB 0.104 63.369 63.200 0.109 0.000 0.781 218 S HN 0.613 nan 8.310 nan 0.000 0.521 219 F N -0.133 119.684 119.950 -0.222 0.000 2.688 219 F HA 0.661 5.191 4.527 0.005 0.000 0.308 219 F C -1.709 174.000 175.800 -0.152 0.000 1.117 219 F CA -0.911 56.957 58.000 -0.220 0.000 0.976 219 F CB 1.692 40.563 39.000 -0.214 0.000 1.291 219 F HN -0.068 nan 8.300 nan 0.000 0.439 220 V N 5.210 124.398 119.914 -1.209 0.000 3.120 220 V HA 0.784 4.907 4.120 0.006 0.000 0.303 220 V C -1.956 173.524 176.094 -1.024 0.000 1.238 220 V CA -0.450 61.353 62.300 -0.829 0.000 1.008 220 V CB 2.401 33.955 31.823 -0.448 0.000 1.064 220 V HN 1.019 nan 8.190 nan 0.000 0.434 221 K N 3.572 123.687 120.400 -0.474 0.000 2.575 221 K HA 0.557 4.880 4.320 0.006 0.000 0.279 221 K C -1.766 174.876 176.600 0.071 0.000 0.969 221 K CA -0.770 55.364 56.287 -0.255 0.000 0.868 221 K CB 1.609 33.940 32.500 -0.282 0.000 1.457 221 K HN 0.348 nan 8.250 nan 0.000 0.426 222 F N 1.785 122.000 119.950 0.443 0.000 2.410 222 F HA 0.171 4.701 4.527 0.005 0.000 0.334 222 F C 1.255 177.159 175.800 0.174 0.000 1.134 222 F CA 0.276 58.472 58.000 0.328 0.000 1.227 222 F CB 1.262 40.432 39.000 0.284 0.000 1.194 222 F HN 0.679 nan 8.300 nan 0.000 0.571 223 S N 2.015 117.819 115.700 0.172 0.000 2.584 223 S HA 0.161 4.635 4.470 0.006 0.000 0.270 223 S C -1.928 172.556 174.600 -0.194 0.000 1.346 223 S CA -0.989 56.861 58.200 -0.583 0.000 1.018 223 S CB 0.859 63.882 63.200 -0.295 0.000 0.899 223 S HN 0.396 nan 8.310 nan 0.000 0.542 224 P HA -0.153 nan 4.420 nan 0.000 0.216 224 P C 1.096 178.387 177.300 -0.014 0.000 1.150 224 P CA 1.492 64.565 63.100 -0.046 0.000 0.843 224 P CB -0.204 31.477 31.700 -0.031 0.000 0.787 225 N N -1.363 117.317 118.700 -0.032 0.000 2.467 225 N HA 0.028 4.771 4.740 0.006 0.000 0.184 225 N C 1.315 176.794 175.510 -0.052 0.000 1.106 225 N CA 1.108 54.139 53.050 -0.032 0.000 0.892 225 N CB -1.026 37.446 38.487 -0.026 0.000 0.969 225 N HN 0.198 nan 8.380 nan 0.000 0.454 226 G N 0.554 109.346 108.800 -0.014 0.000 2.179 226 G HA2 -0.395 3.569 3.960 0.006 0.000 0.260 226 G HA3 -0.395 3.569 3.960 0.006 0.000 0.260 226 G C 0.820 175.795 174.900 0.125 0.000 0.977 226 G CA 0.588 45.679 45.100 -0.016 0.000 0.641 226 G HN 0.553 nan 8.290 nan 0.000 0.533 227 K N -0.819 119.530 120.400 -0.085 0.000 2.243 227 K HA 0.217 4.541 4.320 0.006 0.000 0.201 227 K C 0.283 176.674 176.600 -0.349 0.000 1.051 227 K CA 0.604 56.669 56.287 -0.370 0.000 0.970 227 K CB 0.027 32.053 32.500 -0.791 0.000 0.755 227 K HN 0.444 nan 8.250 nan 0.000 0.465 228 Y N 0.067 120.595 120.300 0.379 0.000 2.598 228 Y HA 0.372 4.925 4.550 0.004 0.000 0.340 228 Y C -0.183 176.041 175.900 0.540 0.000 1.038 228 Y CA -1.929 56.429 58.100 0.431 0.000 1.100 228 Y CB 0.996 39.652 38.460 0.326 0.000 1.281 228 Y HN -0.096 nan 8.280 nan 0.000 0.488 229 I N 0.211 121.171 120.570 0.650 0.000 2.569 229 I HA 0.679 4.853 4.170 0.006 0.000 0.296 229 I C -1.585 174.802 176.117 0.450 0.000 1.028 229 I CA -1.113 60.410 61.300 0.371 0.000 1.082 229 I CB 1.845 39.847 38.000 0.004 0.000 1.264 229 I HN 0.412 nan 8.210 nan 0.000 0.429 230 L N 5.409 126.871 121.223 0.399 0.000 2.280 230 L HA 0.924 5.267 4.340 0.006 0.000 0.287 230 L C -0.396 176.582 176.870 0.182 0.000 1.023 230 L CA -0.211 54.816 54.840 0.311 0.000 0.819 230 L CB 0.870 43.063 42.059 0.223 0.000 1.212 230 L HN 0.957 nan 8.230 nan 0.000 0.420 231 A N 4.446 127.385 122.820 0.199 0.000 2.355 231 A HA 0.930 5.254 4.320 0.006 0.000 0.317 231 A C -0.796 176.877 177.584 0.148 0.000 1.094 231 A CA -0.195 51.912 52.037 0.116 0.000 0.764 231 A CB 1.374 20.422 19.000 0.080 0.000 1.230 231 A HN 0.976 nan 8.150 nan 0.000 0.448 232 A N 1.727 124.630 122.820 0.137 0.000 2.317 232 A HA 0.834 5.157 4.320 0.006 0.000 0.327 232 A C 0.276 177.914 177.584 0.089 0.000 1.178 232 A CA 0.033 52.156 52.037 0.142 0.000 0.817 232 A CB 0.527 19.640 19.000 0.189 0.000 1.189 232 A HN 1.504 nan 8.150 nan 0.000 0.489 233 T N -0.218 114.389 114.554 0.089 0.000 2.908 233 T HA 0.550 4.904 4.350 0.006 0.000 0.290 233 T C 0.247 174.981 174.700 0.055 0.000 1.034 233 T CA -0.683 61.453 62.100 0.059 0.000 1.010 233 T CB 1.040 69.943 68.868 0.059 0.000 1.068 233 T HN 0.368 nan 8.240 nan 0.000 0.481 234 L N 1.593 122.846 121.223 0.051 0.000 2.718 234 L HA 0.180 4.524 4.340 0.006 0.000 0.242 234 L C 0.529 177.399 176.870 0.001 0.000 1.203 234 L CA 0.086 54.947 54.840 0.035 0.000 1.011 234 L CB -0.604 41.490 42.059 0.057 0.000 1.250 234 L HN 0.765 nan 8.230 nan 0.000 0.437 235 D N -1.694 118.705 120.400 -0.002 0.000 2.755 235 D HA 0.005 4.648 4.640 0.006 0.000 0.257 235 D C 0.108 176.374 176.300 -0.056 0.000 1.291 235 D CA -0.588 53.399 54.000 -0.022 0.000 0.836 235 D CB -0.256 40.542 40.800 -0.003 0.000 1.059 235 D HN 0.056 nan 8.370 nan 0.000 0.486 236 N N -0.170 118.463 118.700 -0.113 0.000 2.758 236 N HA -0.137 4.606 4.740 0.006 0.000 0.248 236 N C -0.899 174.500 175.510 -0.184 0.000 1.076 236 N CA 1.053 53.928 53.050 -0.292 0.000 0.696 236 N CB -1.836 36.494 38.487 -0.262 0.000 0.979 236 N HN 0.366 nan 8.380 nan 0.000 0.550 237 T N 0.607 115.171 114.554 0.018 0.000 2.952 237 T HA 0.609 4.962 4.350 0.006 0.000 0.305 237 T C 0.131 174.919 174.700 0.147 0.000 1.064 237 T CA -0.563 61.608 62.100 0.119 0.000 1.008 237 T CB 2.348 71.241 68.868 0.041 0.000 1.078 237 T HN 0.077 nan 8.240 nan 0.000 0.459 238 L N 2.745 124.015 121.223 0.077 0.000 2.329 238 L HA 0.638 4.982 4.340 0.006 0.000 0.279 238 L C -0.110 176.772 176.870 0.021 0.000 1.014 238 L CA -0.787 54.064 54.840 0.019 0.000 0.814 238 L CB 1.618 43.570 42.059 -0.179 0.000 1.257 238 L HN 0.385 nan 8.230 nan 0.000 0.424 239 K N 3.120 123.572 120.400 0.087 0.000 2.427 239 K HA 0.510 4.833 4.320 0.006 0.000 0.252 239 K C -1.525 175.142 176.600 0.112 0.000 0.931 239 K CA -0.913 55.375 56.287 0.001 0.000 0.793 239 K CB 2.919 35.436 32.500 0.029 0.000 1.211 239 K HN 0.225 nan 8.250 nan 0.000 0.426 240 L N 3.206 124.418 121.223 -0.019 0.000 2.265 240 L HA 0.450 4.793 4.340 0.006 0.000 0.289 240 L C -1.710 175.152 176.870 -0.013 0.000 1.033 240 L CA -0.051 54.854 54.840 0.108 0.000 0.814 240 L CB 0.305 42.423 42.059 0.098 0.000 1.203 240 L HN 0.511 nan 8.230 nan 0.000 0.423 241 W N 3.611 125.010 121.300 0.164 0.000 2.666 241 W HA 0.341 5.004 4.660 0.006 0.000 0.334 241 W C -0.229 176.476 176.519 0.310 0.000 1.051 241 W CA -0.521 56.929 57.345 0.175 0.000 1.224 241 W CB 1.313 30.869 29.460 0.160 0.000 1.405 241 W HN 0.428 nan 8.180 nan 0.000 0.513 242 D N 2.770 123.458 120.400 0.480 0.000 2.393 242 D HA -0.017 4.626 4.640 0.006 0.000 0.232 242 D C 0.702 177.144 176.300 0.236 0.000 1.192 242 D CA -0.273 53.944 54.000 0.362 0.000 0.882 242 D CB 0.470 41.426 40.800 0.260 0.000 1.038 242 D HN 0.476 nan 8.370 nan 0.000 0.499 243 Y N 1.866 122.330 120.300 0.273 0.000 2.352 243 Y HA -0.037 4.517 4.550 0.005 0.000 0.292 243 Y C 1.990 177.952 175.900 0.103 0.000 1.136 243 Y CA 0.357 58.553 58.100 0.160 0.000 1.227 243 Y CB -0.574 37.937 38.460 0.086 0.000 0.991 243 Y HN 0.160 nan 8.280 nan 0.000 0.545 244 S N 0.579 116.085 115.700 -0.322 0.000 2.382 244 S HA -0.131 4.343 4.470 0.006 0.000 0.228 244 S C 1.651 176.239 174.600 -0.020 0.000 1.027 244 S CA 1.654 59.773 58.200 -0.135 0.000 0.991 244 S CB -0.217 62.839 63.200 -0.239 0.000 0.823 244 S HN 0.511 nan 8.310 nan 0.000 0.469 245 K N 0.230 120.631 120.400 0.002 0.000 2.379 245 K HA 0.200 4.523 4.320 0.006 0.000 0.194 245 K C 1.053 177.719 176.600 0.110 0.000 1.031 245 K CA 0.399 56.716 56.287 0.050 0.000 1.037 245 K CB 0.138 32.668 32.500 0.050 0.000 0.824 245 K HN 0.375 nan 8.250 nan 0.000 0.516 246 G N 2.855 111.758 108.800 0.171 0.000 2.273 246 G HA2 -0.322 3.642 3.960 0.006 0.000 0.280 246 G HA3 -0.322 3.642 3.960 0.006 0.000 0.280 246 G C -0.317 174.832 174.900 0.415 0.000 1.047 246 G CA 0.526 45.785 45.100 0.264 0.000 0.869 246 G HN 0.282 nan 8.290 nan 0.000 0.502 247 K N -0.378 120.246 120.400 0.374 0.000 2.323 247 K HA 0.527 4.851 4.320 0.006 0.000 0.259 247 K C 0.197 176.768 176.600 -0.049 0.000 0.947 247 K CA -0.839 55.543 56.287 0.158 0.000 0.819 247 K CB 1.208 33.750 32.500 0.069 0.000 1.109 247 K HN 0.286 nan 8.250 nan 0.000 0.429 248 C N 6.732 125.685 119.300 -0.580 0.000 2.464 248 C HA 0.313 4.776 4.460 0.006 0.000 0.370 248 C C 1.337 176.029 174.990 -0.497 0.000 1.267 248 C CA -0.541 57.864 59.018 -1.022 0.000 1.781 248 C CB -1.301 25.562 27.740 -1.461 0.000 2.431 248 C HN 1.007 nan 8.230 nan 0.000 0.556 249 L N 4.207 125.202 121.223 -0.381 0.000 2.253 249 L HA 0.275 4.619 4.340 0.006 0.000 0.205 249 L C 0.922 177.618 176.870 -0.290 0.000 1.078 249 L CA 0.857 55.541 54.840 -0.259 0.000 0.805 249 L CB -0.366 41.568 42.059 -0.208 0.000 0.963 249 L HN 0.561 nan 8.230 nan 0.000 0.459 250 K N 0.032 120.215 120.400 -0.362 0.000 2.502 250 K HA 0.539 4.862 4.320 0.006 0.000 0.257 250 K C -1.098 175.119 176.600 -0.638 0.000 0.938 250 K CA -0.329 55.669 56.287 -0.481 0.000 0.819 250 K CB 2.463 34.679 32.500 -0.474 0.000 1.333 250 K HN -0.278 nan 8.250 nan 0.000 0.434 251 T N 1.705 115.803 114.554 -0.760 0.000 2.886 251 T HA 0.565 4.919 4.350 0.006 0.000 0.292 251 T C -1.227 172.938 174.700 -0.891 0.000 1.012 251 T CA -0.577 61.130 62.100 -0.656 0.000 0.982 251 T CB 0.545 69.200 68.868 -0.355 0.000 1.018 251 T HN 0.275 nan 8.240 nan 0.000 0.451 252 Y N 1.736 121.793 120.300 -0.405 0.000 2.341 252 Y HA 0.630 5.183 4.550 0.005 0.000 0.338 252 Y C 0.928 176.592 175.900 -0.393 0.000 0.965 252 Y CA -0.899 56.772 58.100 -0.716 0.000 1.108 252 Y CB 1.815 39.301 38.460 -1.624 0.000 1.180 252 Y HN 0.763 nan 8.280 nan 0.000 0.458 253 T N -1.879 112.757 114.554 0.135 0.000 2.804 253 T HA 0.725 5.078 4.350 0.006 0.000 0.290 253 T C 0.625 175.662 174.700 0.561 0.000 1.099 253 T CA -0.464 61.831 62.100 0.325 0.000 1.011 253 T CB 1.664 70.615 68.868 0.139 0.000 1.291 253 T HN 1.145 nan 8.240 nan 0.000 0.523 254 G N 0.531 109.542 108.800 0.352 0.000 2.218 254 G HA2 -0.142 3.822 3.960 0.006 0.000 0.216 254 G HA3 -0.142 3.822 3.960 0.006 0.000 0.216 254 G C 0.193 175.149 174.900 0.093 0.000 0.994 254 G CA 0.300 45.556 45.100 0.260 0.000 0.637 254 G HN 1.419 nan 8.290 nan 0.000 0.505 255 H N 0.325 119.235 119.070 -0.267 0.000 2.497 255 H HA 0.839 5.400 4.556 0.007 0.000 0.331 255 H C -0.459 174.733 175.328 -0.227 0.000 1.457 255 H CA -0.415 55.199 56.048 -0.724 0.000 1.459 255 H CB 0.732 29.931 29.762 -0.939 0.000 1.728 255 H HN 0.032 nan 8.280 nan 0.000 0.691 256 K N 1.180 121.399 120.400 -0.303 0.000 2.358 256 K HA 0.284 4.607 4.320 0.006 0.000 0.260 256 K C -0.861 175.641 176.600 -0.164 0.000 0.956 256 K CA -0.686 55.470 56.287 -0.218 0.000 0.834 256 K CB 1.114 33.582 32.500 -0.053 0.000 1.102 256 K HN 0.678 nan 8.250 nan 0.000 0.431 257 N N 2.223 120.807 118.700 -0.193 0.000 2.747 257 N HA 0.119 4.863 4.740 0.006 0.000 0.262 257 N C -0.673 174.809 175.510 -0.045 0.000 1.261 257 N CA -0.011 53.007 53.050 -0.052 0.000 0.809 257 N CB 0.788 39.275 38.487 0.001 0.000 1.450 257 N HN 0.564 nan 8.380 nan 0.000 0.560 258 E N 1.277 121.460 120.200 -0.028 0.000 2.641 258 E HA 0.174 4.528 4.350 0.006 0.000 0.224 258 E C 0.608 177.157 176.600 -0.086 0.000 0.951 258 E CA 0.150 56.522 56.400 -0.047 0.000 1.102 258 E CB 1.122 30.791 29.700 -0.052 0.000 1.091 258 E HN 0.483 nan 8.360 nan 0.000 0.507 259 K N -0.700 119.622 120.400 -0.130 0.000 2.606 259 K HA 0.157 4.480 4.320 0.006 0.000 0.199 259 K C -0.456 175.923 176.600 -0.368 0.000 1.403 259 K CA 0.072 56.148 56.287 -0.351 0.000 1.011 259 K CB 0.501 32.625 32.500 -0.627 0.000 1.623 259 K HN -0.130 nan 8.250 nan 0.000 0.512 260 Y N 0.765 121.062 120.300 -0.005 0.000 2.376 260 Y HA 0.286 4.839 4.550 0.006 0.000 0.325 260 Y C -0.003 175.925 175.900 0.048 0.000 1.199 260 Y CA -1.394 56.702 58.100 -0.006 0.000 1.206 260 Y CB 1.177 39.623 38.460 -0.024 0.000 1.229 260 Y HN 0.089 nan 8.280 nan 0.000 0.480 261 C N 5.503 124.936 119.300 0.221 0.000 2.619 261 C HA 0.449 4.913 4.460 0.006 0.000 0.389 261 C C -0.101 174.889 174.990 -0.000 0.000 1.314 261 C CA -0.623 58.447 59.018 0.087 0.000 1.678 261 C CB -2.666 25.070 27.740 -0.007 0.000 2.398 261 C HN 0.584 nan 8.230 nan 0.000 0.582 262 I N 7.063 127.612 120.570 -0.035 0.000 2.362 262 I HA 0.346 4.519 4.170 0.006 0.000 0.289 262 I C -0.205 175.692 176.117 -0.366 0.000 0.994 262 I CA -0.369 60.886 61.300 -0.075 0.000 1.158 262 I CB 1.021 39.036 38.000 0.025 0.000 1.315 262 I HN 0.476 nan 8.210 nan 0.000 0.451 263 F N 4.636 124.290 119.950 -0.494 0.000 2.471 263 F HA 0.442 4.972 4.527 0.005 0.000 0.353 263 F C 0.842 176.182 175.800 -0.767 0.000 1.113 263 F CA 0.207 57.587 58.000 -1.033 0.000 1.262 263 F CB 0.783 39.471 39.000 -0.521 0.000 1.146 263 F HN 0.459 nan 8.300 nan 0.000 0.578 264 A N 3.444 125.780 122.820 -0.807 0.000 2.430 264 A HA 0.801 5.124 4.320 0.006 0.000 0.300 264 A C -0.928 176.674 177.584 0.031 0.000 1.124 264 A CA -0.793 51.119 52.037 -0.207 0.000 0.766 264 A CB 1.544 20.482 19.000 -0.103 0.000 1.328 264 A HN 0.738 nan 8.150 nan 0.000 0.424 265 N N -0.566 118.157 118.700 0.038 0.000 2.484 265 N HA 0.412 5.156 4.740 0.006 0.000 0.269 265 N C -1.898 173.632 175.510 0.034 0.000 1.237 265 N CA -0.238 52.907 53.050 0.157 0.000 0.838 265 N CB 1.492 40.090 38.487 0.185 0.000 1.593 265 N HN 0.475 nan 8.380 nan 0.000 0.485 266 F N 0.835 120.886 119.950 0.169 0.000 2.424 266 F HA 0.228 4.757 4.527 0.003 0.000 0.356 266 F C 1.318 177.219 175.800 0.169 0.000 1.110 266 F CA -0.272 57.821 58.000 0.155 0.000 1.161 266 F CB 1.146 40.245 39.000 0.165 0.000 1.115 266 F HN 0.170 nan 8.300 nan 0.000 0.507 267 S N 2.959 118.849 115.700 0.317 0.000 2.457 267 S HA 0.472 4.945 4.470 0.006 0.000 0.289 267 S C 0.384 175.106 174.600 0.203 0.000 1.163 267 S CA -0.604 57.778 58.200 0.304 0.000 1.078 267 S CB 0.871 64.336 63.200 0.442 0.000 0.987 267 S HN 0.605 nan 8.310 nan 0.000 0.482 268 V N 2.521 122.538 119.914 0.173 0.000 3.382 268 V HA 0.214 4.338 4.120 0.006 0.000 0.296 268 V C 1.486 177.622 176.094 0.071 0.000 1.529 268 V CA 0.557 62.913 62.300 0.094 0.000 1.048 268 V CB -0.473 31.418 31.823 0.114 0.000 0.878 268 V HN 0.823 nan 8.190 nan 0.000 0.442 269 T N -1.939 112.685 114.554 0.116 0.000 2.951 269 T HA 0.336 4.689 4.350 0.006 0.000 0.268 269 T C 1.277 176.024 174.700 0.078 0.000 1.073 269 T CA 1.464 63.627 62.100 0.104 0.000 1.134 269 T CB 0.080 69.033 68.868 0.141 0.000 0.884 269 T HN 0.817 nan 8.240 nan 0.000 0.479 270 G N 0.766 109.615 108.800 0.081 0.000 3.054 270 G HA2 0.567 4.531 3.960 0.006 0.000 0.201 270 G HA3 0.567 4.531 3.960 0.006 0.000 0.201 270 G C 0.433 175.271 174.900 -0.104 0.000 1.694 270 G CA -0.217 44.913 45.100 0.050 0.000 0.742 270 G HN 0.562 nan 8.290 nan 0.000 0.790 271 G N 0.212 108.897 108.800 -0.191 0.000 2.614 271 G HA2 0.418 4.382 3.960 0.006 0.000 0.239 271 G HA3 0.418 4.382 3.960 0.006 0.000 0.239 271 G C -0.359 173.723 174.900 -1.363 0.000 1.240 271 G CA -0.269 44.281 45.100 -0.917 0.000 0.842 271 G HN 0.219 nan 8.290 nan 0.000 0.584 272 K N 1.274 121.015 120.400 -1.099 0.000 2.250 272 K HA 0.196 4.519 4.320 0.006 0.000 0.280 272 K C -0.836 175.488 176.600 -0.461 0.000 1.098 272 K CA 0.055 55.999 56.287 -0.571 0.000 0.916 272 K CB 0.762 33.128 32.500 -0.223 0.000 1.209 272 K HN 0.554 nan 8.250 nan 0.000 0.461 273 W N 2.762 124.130 121.300 0.114 0.000 2.820 273 W HA 0.519 5.183 4.660 0.008 0.000 0.350 273 W C 0.059 176.570 176.519 -0.013 0.000 1.116 273 W CA -1.185 56.202 57.345 0.070 0.000 1.146 273 W CB 0.925 30.434 29.460 0.082 0.000 1.433 273 W HN 0.087 nan 8.180 nan 0.000 0.561 274 I N 2.336 123.011 120.570 0.175 0.000 2.404 274 I HA 0.448 4.621 4.170 0.006 0.000 0.293 274 I C -0.545 175.655 176.117 0.139 0.000 0.992 274 I CA -1.096 60.148 61.300 -0.094 0.000 1.149 274 I CB 1.233 38.866 38.000 -0.613 0.000 1.315 274 I HN 0.133 nan 8.210 nan 0.000 0.446 275 V N 4.699 124.652 119.914 0.065 0.000 2.588 275 V HA 0.664 4.788 4.120 0.006 0.000 0.304 275 V C -0.128 176.003 176.094 0.061 0.000 1.042 275 V CA -0.426 61.907 62.300 0.054 0.000 0.877 275 V CB 2.058 33.875 31.823 -0.011 0.000 0.996 275 V HN 0.869 nan 8.190 nan 0.000 0.425 276 S N 2.277 118.032 115.700 0.092 0.000 2.579 276 S HA 0.817 5.291 4.470 0.006 0.000 0.272 276 S C 0.016 174.643 174.600 0.046 0.000 1.141 276 S CA 0.126 58.366 58.200 0.067 0.000 0.843 276 S CB 1.895 65.170 63.200 0.125 0.000 1.122 276 S HN 1.140 nan 8.310 nan 0.000 0.468 277 G N 0.797 109.617 108.800 0.033 0.000 2.535 277 G HA2 0.628 4.592 3.960 0.006 0.000 0.282 277 G HA3 0.628 4.592 3.960 0.006 0.000 0.282 277 G C -0.487 174.488 174.900 0.124 0.000 1.350 277 G CA -0.191 44.939 45.100 0.050 0.000 1.039 277 G HN 1.020 nan 8.290 nan 0.000 0.509 278 S N -2.323 113.450 115.700 0.121 0.000 2.565 278 S HA 0.249 4.723 4.470 0.006 0.000 0.274 278 S C -0.032 174.631 174.600 0.104 0.000 1.144 278 S CA -0.518 57.771 58.200 0.148 0.000 0.849 278 S CB 1.583 64.913 63.200 0.217 0.000 1.103 278 S HN 0.570 nan 8.310 nan 0.000 0.455 279 E N 0.858 121.116 120.200 0.096 0.000 2.502 279 E HA 0.008 4.362 4.350 0.006 0.000 0.194 279 E C -0.005 176.644 176.600 0.083 0.000 1.062 279 E CA 0.423 56.881 56.400 0.095 0.000 0.867 279 E CB 0.050 29.826 29.700 0.126 0.000 0.888 279 E HN 0.600 nan 8.360 nan 0.000 0.510 280 D N -0.576 119.885 120.400 0.102 0.000 2.388 280 D HA -0.011 4.633 4.640 0.006 0.000 0.221 280 D C -0.137 176.224 176.300 0.102 0.000 1.133 280 D CA -0.341 53.721 54.000 0.104 0.000 0.831 280 D CB -0.034 40.842 40.800 0.128 0.000 0.962 280 D HN -0.140 nan 8.370 nan 0.000 0.502 281 N N -0.615 118.140 118.700 0.093 0.000 2.850 281 N HA -0.154 4.590 4.740 0.006 0.000 0.249 281 N C -0.754 174.820 175.510 0.107 0.000 1.060 281 N CA 0.530 53.632 53.050 0.088 0.000 0.825 281 N CB -1.715 36.824 38.487 0.087 0.000 1.132 281 N HN 0.422 nan 8.380 nan 0.000 0.564 282 L N -0.044 121.244 121.223 0.108 0.000 2.330 282 L HA 0.650 4.994 4.340 0.006 0.000 0.271 282 L C 0.463 177.345 176.870 0.020 0.000 1.013 282 L CA -1.191 53.658 54.840 0.015 0.000 0.816 282 L CB 1.912 43.902 42.059 -0.114 0.000 1.287 282 L HN -0.247 nan 8.230 nan 0.000 0.435 283 V N 1.401 121.217 119.914 -0.162 0.000 2.432 283 V HA 0.247 4.370 4.120 0.006 0.000 0.275 283 V C -0.743 175.145 176.094 -0.343 0.000 1.043 283 V CA -0.371 61.804 62.300 -0.208 0.000 0.925 283 V CB 0.858 32.432 31.823 -0.415 0.000 0.985 283 V HN 0.350 nan 8.190 nan 0.000 0.466 284 Y N 4.727 124.783 120.300 -0.407 0.000 2.342 284 Y HA 0.643 5.197 4.550 0.005 0.000 0.334 284 Y C 0.303 175.773 175.900 -0.716 0.000 1.067 284 Y CA -0.821 56.865 58.100 -0.690 0.000 1.128 284 Y CB 1.511 39.337 38.460 -1.057 0.000 1.200 284 Y HN 0.420 nan 8.280 nan 0.000 0.464 285 I N 3.199 123.386 120.570 -0.639 0.000 2.466 285 I HA 0.276 4.450 4.170 0.006 0.000 0.289 285 I C -1.026 174.868 176.117 -0.372 0.000 1.026 285 I CA -0.794 60.259 61.300 -0.412 0.000 1.078 285 I CB 1.458 39.187 38.000 -0.452 0.000 1.249 285 I HN 0.433 nan 8.210 nan 0.000 0.429 286 W N 3.638 124.903 121.300 -0.059 0.000 2.639 286 W HA 0.314 4.976 4.660 0.003 0.000 0.347 286 W C 0.143 176.786 176.519 0.205 0.000 1.067 286 W CA -0.633 56.737 57.345 0.042 0.000 1.218 286 W CB 1.592 31.061 29.460 0.015 0.000 1.393 286 W HN 0.440 nan 8.180 nan 0.000 0.557 287 N N 2.628 121.648 118.700 0.534 0.000 2.452 287 N HA -0.027 4.717 4.740 0.006 0.000 0.266 287 N C 0.703 176.463 175.510 0.417 0.000 1.175 287 N CA 0.177 53.559 53.050 0.554 0.000 0.945 287 N CB 1.135 39.885 38.487 0.437 0.000 1.063 287 N HN 0.534 nan 8.380 nan 0.000 0.472 288 L N 3.778 125.176 121.223 0.292 0.000 2.046 288 L HA -0.200 4.143 4.340 0.006 0.000 0.208 288 L C 2.027 179.062 176.870 0.276 0.000 1.077 288 L CA 1.371 56.352 54.840 0.235 0.000 0.747 288 L CB -0.027 42.114 42.059 0.136 0.000 0.896 288 L HN 0.588 nan 8.230 nan 0.000 0.432 289 Q N -0.785 119.120 119.800 0.175 0.000 2.062 289 Q HA -0.128 4.216 4.340 0.006 0.000 0.196 289 Q C 2.268 178.332 176.000 0.106 0.000 0.967 289 Q CA 2.134 58.003 55.803 0.109 0.000 0.832 289 Q CB -0.603 28.176 28.738 0.068 0.000 0.899 289 Q HN 0.675 nan 8.270 nan 0.000 0.442 290 T N -2.486 112.158 114.554 0.150 0.000 3.067 290 T HA 0.088 4.442 4.350 0.006 0.000 0.257 290 T C 0.656 175.442 174.700 0.144 0.000 1.105 290 T CA 0.586 62.761 62.100 0.126 0.000 1.104 290 T CB 0.174 69.125 68.868 0.138 0.000 0.925 290 T HN 0.333 nan 8.240 nan 0.000 0.498 291 K N 0.896 121.445 120.400 0.249 0.000 3.500 291 K HA -0.170 4.154 4.320 0.006 0.000 0.313 291 K C 0.002 176.855 176.600 0.421 0.000 1.338 291 K CA 1.247 57.714 56.287 0.301 0.000 0.963 291 K CB -1.686 30.787 32.500 -0.045 0.000 1.267 291 K HN 0.907 nan 8.250 nan 0.000 0.448 292 E N 1.799 122.205 120.200 0.343 0.000 2.354 292 E HA 0.277 4.630 4.350 0.006 0.000 0.269 292 E C -0.109 176.677 176.600 0.311 0.000 1.036 292 E CA -0.540 56.036 56.400 0.295 0.000 0.876 292 E CB 0.788 30.593 29.700 0.174 0.000 1.009 292 E HN 0.162 nan 8.360 nan 0.000 0.416 293 I N 3.355 124.025 120.570 0.166 0.000 2.587 293 I HA -0.103 4.071 4.170 0.006 0.000 0.284 293 I C 1.238 177.276 176.117 -0.133 0.000 1.134 293 I CA -0.085 61.123 61.300 -0.153 0.000 1.410 293 I CB 0.898 38.773 38.000 -0.208 0.000 1.392 293 I HN 0.578 nan 8.210 nan 0.000 0.545 294 V N 2.044 121.831 119.914 -0.213 0.000 3.523 294 V HA 0.278 4.401 4.120 0.006 0.000 0.255 294 V C 0.455 176.365 176.094 -0.306 0.000 1.226 294 V CA 0.312 62.477 62.300 -0.224 0.000 1.092 294 V CB -0.023 31.637 31.823 -0.273 0.000 0.817 294 V HN 0.841 nan 8.190 nan 0.000 0.458 295 Q N 0.129 119.695 119.800 -0.390 0.000 2.426 295 Q HA 0.524 4.868 4.340 0.006 0.000 0.278 295 Q C -1.816 173.875 176.000 -0.515 0.000 1.007 295 Q CA -0.643 54.927 55.803 -0.389 0.000 0.850 295 Q CB 2.707 31.232 28.738 -0.355 0.000 1.427 295 Q HN 0.473 nan 8.270 nan 0.000 0.391 296 K N 3.040 123.138 120.400 -0.504 0.000 2.463 296 K HA 0.483 4.806 4.320 0.006 0.000 0.255 296 K C -1.068 175.238 176.600 -0.490 0.000 0.942 296 K CA -0.502 55.398 56.287 -0.644 0.000 0.814 296 K CB 1.475 33.537 32.500 -0.730 0.000 1.122 296 K HN 0.450 nan 8.250 nan 0.000 0.425 297 L N 3.141 124.029 121.223 -0.558 0.000 2.257 297 L HA 0.339 4.682 4.340 0.006 0.000 0.290 297 L C 0.046 176.704 176.870 -0.353 0.000 1.044 297 L CA -0.586 53.885 54.840 -0.615 0.000 0.810 297 L CB 0.981 42.255 42.059 -1.308 0.000 1.193 297 L HN 0.552 nan 8.230 nan 0.000 0.425 298 Q N 1.883 121.605 119.800 -0.129 0.000 2.245 298 Q HA 0.594 4.937 4.340 0.006 0.000 0.256 298 Q C 0.431 176.540 176.000 0.182 0.000 0.942 298 Q CA 0.322 56.133 55.803 0.012 0.000 0.896 298 Q CB 1.796 30.523 28.738 -0.018 0.000 1.272 298 Q HN 0.839 nan 8.270 nan 0.000 0.442 299 G N 2.343 111.228 108.800 0.142 0.000 3.758 299 G HA2 -0.091 3.872 3.960 0.006 0.000 0.206 299 G HA3 -0.091 3.872 3.960 0.006 0.000 0.206 299 G C -0.253 174.646 174.900 -0.002 0.000 0.946 299 G CA -0.503 44.639 45.100 0.071 0.000 0.885 299 G HN 0.651 nan 8.290 nan 0.000 0.392 300 H N 1.384 120.532 119.070 0.130 0.000 2.757 300 H HA 0.376 4.935 4.556 0.005 0.000 0.370 300 H C 1.131 176.483 175.328 0.040 0.000 1.172 300 H CA 1.443 57.536 56.048 0.074 0.000 1.426 300 H CB 1.459 31.268 29.762 0.079 0.000 1.438 300 H HN 0.293 nan 8.280 nan 0.000 0.612 301 T N -1.572 113.082 114.554 0.166 0.000 3.182 301 T HA 0.180 4.534 4.350 0.006 0.000 0.277 301 T C 0.090 174.828 174.700 0.063 0.000 1.013 301 T CA -0.453 61.699 62.100 0.086 0.000 0.900 301 T CB 0.376 69.276 68.868 0.054 0.000 1.098 301 T HN 0.438 nan 8.240 nan 0.000 0.543 302 D N -0.036 120.402 120.400 0.063 0.000 2.692 302 D HA 0.311 4.955 4.640 0.006 0.000 0.303 302 D C -0.722 175.562 176.300 -0.028 0.000 1.278 302 D CA -0.639 53.365 54.000 0.006 0.000 0.852 302 D CB 2.109 42.895 40.800 -0.024 0.000 1.375 302 D HN -0.054 nan 8.370 nan 0.000 0.453 303 V N 1.060 120.931 119.914 -0.072 0.000 2.681 303 V HA 0.003 4.126 4.120 0.006 0.000 0.306 303 V C 0.403 176.397 176.094 -0.167 0.000 1.077 303 V CA 0.117 62.354 62.300 -0.106 0.000 1.224 303 V CB 0.599 32.297 31.823 -0.209 0.000 0.879 303 V HN 0.286 nan 8.190 nan 0.000 0.494 304 V N 7.418 127.257 119.914 -0.124 0.000 2.356 304 V HA 0.141 4.265 4.120 0.006 0.000 0.258 304 V C 0.886 176.906 176.094 -0.123 0.000 1.065 304 V CA 0.128 62.317 62.300 -0.184 0.000 0.935 304 V CB 0.710 32.462 31.823 -0.117 0.000 1.061 304 V HN 0.829 nan 8.190 nan 0.000 0.484 305 I N 4.041 124.517 120.570 -0.157 0.000 3.030 305 I HA 0.131 4.305 4.170 0.006 0.000 0.270 305 I C 1.020 177.156 176.117 0.031 0.000 1.211 305 I CA 1.030 62.274 61.300 -0.094 0.000 1.479 305 I CB 0.543 38.450 38.000 -0.155 0.000 1.105 305 I HN 0.598 nan 8.210 nan 0.000 0.447 306 S N -1.002 114.686 115.700 -0.020 0.000 2.536 306 S HA 0.666 5.139 4.470 0.006 0.000 0.271 306 S C -0.464 174.102 174.600 -0.057 0.000 1.134 306 S CA -0.193 58.006 58.200 -0.002 0.000 0.897 306 S CB 0.927 64.038 63.200 -0.148 0.000 1.094 306 S HN 0.294 nan 8.310 nan 0.000 0.473 307 T N 0.916 115.446 114.554 -0.040 0.000 2.906 307 T HA 0.932 5.285 4.350 0.006 0.000 0.295 307 T C -0.529 174.173 174.700 0.004 0.000 1.061 307 T CA -0.702 61.391 62.100 -0.012 0.000 1.000 307 T CB 1.560 70.422 68.868 -0.009 0.000 1.103 307 T HN 1.231 nan 8.240 nan 0.000 0.486 308 A N 0.464 123.335 122.820 0.085 0.000 2.515 308 A HA 0.720 5.043 4.320 0.006 0.000 0.298 308 A C -0.780 177.048 177.584 0.408 0.000 1.059 308 A CA -0.880 51.277 52.037 0.200 0.000 0.698 308 A CB 1.217 20.277 19.000 0.100 0.000 1.289 308 A HN 1.086 nan 8.150 nan 0.000 0.404 309 C N 1.968 121.517 119.300 0.414 0.000 2.379 309 C HA 0.541 5.005 4.460 0.006 0.000 0.323 309 C C 0.360 175.490 174.990 0.233 0.000 1.262 309 C CA -0.560 58.665 59.018 0.344 0.000 1.581 309 C CB 0.439 28.337 27.740 0.263 0.000 2.221 309 C HN 0.930 nan 8.230 nan 0.000 0.497 310 H N 5.282 124.217 119.070 -0.225 0.000 2.897 310 H HA 0.049 4.607 4.556 0.005 0.000 0.347 310 H C -1.303 173.905 175.328 -0.199 0.000 1.068 310 H CA -0.269 55.368 56.048 -0.685 0.000 1.426 310 H CB 1.406 30.705 29.762 -0.771 0.000 1.410 310 H HN 0.477 nan 8.280 nan 0.000 0.597 311 P HA -0.091 nan 4.420 nan 0.000 0.223 311 P C 0.920 178.245 177.300 0.041 0.000 1.151 311 P CA 1.587 64.615 63.100 -0.121 0.000 0.787 311 P CB 0.396 31.985 31.700 -0.184 0.000 0.788 312 T N -6.209 108.475 114.554 0.217 0.000 2.980 312 T HA 0.176 4.530 4.350 0.006 0.000 0.252 312 T C 0.650 175.465 174.700 0.191 0.000 0.962 312 T CA -0.167 62.054 62.100 0.202 0.000 0.932 312 T CB 0.191 69.157 68.868 0.163 0.000 1.188 312 T HN -0.134 nan 8.240 nan 0.000 0.500 313 E N 2.452 122.794 120.200 0.237 0.000 2.227 313 E HA 0.406 4.759 4.350 0.006 0.000 0.268 313 E C -0.676 175.964 176.600 0.067 0.000 0.990 313 E CA -0.740 55.663 56.400 0.005 0.000 0.856 313 E CB 0.801 30.349 29.700 -0.252 0.000 1.159 313 E HN 0.207 nan 8.360 nan 0.000 0.401 314 N N 1.976 120.721 118.700 0.076 0.000 2.971 314 N HA 0.180 4.923 4.740 0.006 0.000 0.294 314 N C -0.425 175.239 175.510 0.257 0.000 1.210 314 N CA 0.302 53.456 53.050 0.174 0.000 1.157 314 N CB -0.209 38.312 38.487 0.057 0.000 1.450 314 N HN 0.295 nan 8.380 nan 0.000 0.527 315 I N 1.383 122.131 120.570 0.297 0.000 2.498 315 I HA 0.439 4.612 4.170 0.006 0.000 0.290 315 I C -0.185 176.172 176.117 0.400 0.000 1.032 315 I CA -0.693 60.812 61.300 0.341 0.000 1.073 315 I CB 2.090 40.132 38.000 0.071 0.000 1.251 315 I HN -0.039 nan 8.210 nan 0.000 0.426 316 I N 4.699 125.548 120.570 0.465 0.000 2.474 316 I HA 0.623 4.796 4.170 0.006 0.000 0.294 316 I C -0.040 176.405 176.117 0.546 0.000 1.005 316 I CA -0.564 60.956 61.300 0.366 0.000 1.113 316 I CB 2.066 40.018 38.000 -0.080 0.000 1.289 316 I HN 0.597 nan 8.210 nan 0.000 0.436 317 A N 4.430 127.537 122.820 0.478 0.000 2.324 317 A HA 0.819 5.143 4.320 0.006 0.000 0.330 317 A C -0.314 177.395 177.584 0.208 0.000 1.165 317 A CA -0.400 51.794 52.037 0.262 0.000 0.813 317 A CB 1.048 19.982 19.000 -0.109 0.000 1.197 317 A HN 0.711 nan 8.150 nan 0.000 0.484 318 S N 0.453 116.323 115.700 0.284 0.000 2.570 318 S HA 0.907 5.380 4.470 0.006 0.000 0.286 318 S C -0.493 174.179 174.600 0.121 0.000 1.099 318 S CA -0.093 58.247 58.200 0.234 0.000 0.913 318 S CB 1.836 65.316 63.200 0.466 0.000 1.085 318 S HN 2.112 nan 8.310 nan 0.000 0.480 319 A N 0.759 123.517 122.820 -0.103 0.000 2.539 319 A HA 1.000 5.324 4.320 0.006 0.000 0.296 319 A C -0.471 176.900 177.584 -0.354 0.000 1.073 319 A CA -0.585 51.342 52.037 -0.184 0.000 0.700 319 A CB 1.350 20.275 19.000 -0.124 0.000 1.296 319 A HN 1.864 nan 8.150 nan 0.000 0.405 320 A N 0.709 123.343 122.820 -0.310 0.000 2.479 320 A HA 0.806 5.129 4.320 0.006 0.000 0.296 320 A C -0.268 177.214 177.584 -0.170 0.000 1.121 320 A CA -0.629 51.231 52.037 -0.294 0.000 0.743 320 A CB 0.601 19.421 19.000 -0.300 0.000 1.323 320 A HN 0.873 nan 8.150 nan 0.000 0.415 321 L N -0.354 120.763 121.223 -0.176 0.000 2.506 321 L HA 0.167 4.510 4.340 0.006 0.000 0.199 321 L C 1.536 178.356 176.870 -0.083 0.000 1.178 321 L CA -0.193 54.552 54.840 -0.158 0.000 0.868 321 L CB -0.020 41.900 42.059 -0.231 0.000 1.451 321 L HN 0.937 nan 8.230 nan 0.000 0.526 322 E N -0.188 119.972 120.200 -0.066 0.000 2.209 322 E HA -0.208 4.145 4.350 0.006 0.000 0.196 322 E C 1.540 178.133 176.600 -0.011 0.000 0.993 322 E CA 0.953 57.335 56.400 -0.030 0.000 0.819 322 E CB -0.298 29.390 29.700 -0.021 0.000 0.745 322 E HN 0.467 nan 8.360 nan 0.000 0.477 323 N N 0.065 118.759 118.700 -0.009 0.000 2.459 323 N HA -0.154 4.590 4.740 0.006 0.000 0.181 323 N C 0.919 176.439 175.510 0.016 0.000 1.046 323 N CA 1.015 54.068 53.050 0.005 0.000 0.904 323 N CB 0.290 38.782 38.487 0.009 0.000 0.964 323 N HN 0.168 nan 8.380 nan 0.000 0.444 324 D N 0.002 120.413 120.400 0.018 0.000 3.194 324 D HA 0.039 4.683 4.640 0.006 0.000 0.290 324 D C 0.225 176.551 176.300 0.044 0.000 1.280 324 D CA 0.710 54.738 54.000 0.047 0.000 1.058 324 D CB 0.359 41.211 40.800 0.086 0.000 1.241 324 D HN -0.015 nan 8.370 nan 0.000 0.421 325 K N 0.233 120.650 120.400 0.028 0.000 3.407 325 K HA -0.138 4.185 4.320 0.006 0.000 0.312 325 K C -0.031 176.609 176.600 0.068 0.000 1.302 325 K CA 1.052 57.362 56.287 0.039 0.000 0.931 325 K CB -2.375 30.156 32.500 0.051 0.000 1.257 325 K HN 0.497 nan 8.250 nan 0.000 0.454 326 T N -1.570 113.028 114.554 0.073 0.000 2.950 326 T HA 0.767 5.120 4.350 0.006 0.000 0.288 326 T C 0.154 174.900 174.700 0.078 0.000 1.035 326 T CA -1.043 61.089 62.100 0.054 0.000 1.028 326 T CB 1.942 70.823 68.868 0.023 0.000 1.109 326 T HN 0.158 nan 8.240 nan 0.000 0.514 327 I N 0.949 121.488 120.570 -0.052 0.000 2.441 327 I HA 0.489 4.662 4.170 0.006 0.000 0.295 327 I C 0.101 176.164 176.117 -0.090 0.000 0.994 327 I CA -0.881 60.377 61.300 -0.070 0.000 1.144 327 I CB 1.924 39.738 38.000 -0.311 0.000 1.314 327 I HN 0.542 nan 8.210 nan 0.000 0.445 328 K N 6.112 126.520 120.400 0.013 0.000 2.316 328 K HA 0.702 5.025 4.320 0.006 0.000 0.251 328 K C -1.375 175.103 176.600 -0.204 0.000 0.934 328 K CA -0.695 55.448 56.287 -0.239 0.000 0.802 328 K CB 2.431 34.620 32.500 -0.519 0.000 1.171 328 K HN 0.417 nan 8.250 nan 0.000 0.426 329 L N 2.579 123.628 121.223 -0.289 0.000 2.322 329 L HA 0.533 4.876 4.340 0.006 0.000 0.281 329 L C -1.301 175.468 176.870 -0.168 0.000 1.014 329 L CA -0.768 54.065 54.840 -0.013 0.000 0.815 329 L CB 0.810 43.008 42.059 0.231 0.000 1.247 329 L HN 0.524 nan 8.230 nan 0.000 0.421 330 W N 2.787 124.199 121.300 0.187 0.000 2.844 330 W HA 0.679 5.342 4.660 0.005 0.000 0.340 330 W C -0.370 176.341 176.519 0.320 0.000 1.093 330 W CA -0.813 56.653 57.345 0.202 0.000 1.212 330 W CB 1.613 31.189 29.460 0.194 0.000 1.422 330 W HN 0.159 nan 8.180 nan 0.000 0.515 331 K N 1.411 122.069 120.400 0.429 0.000 2.427 331 K HA 0.742 5.065 4.320 0.006 0.000 0.252 331 K C -1.062 175.475 176.600 -0.106 0.000 0.931 331 K CA -0.478 55.919 56.287 0.184 0.000 0.793 331 K CB 2.190 34.745 32.500 0.092 0.000 1.211 331 K HN 0.342 nan 8.250 nan 0.000 0.426 332 S N 1.905 117.343 115.700 -0.436 0.000 2.599 332 S HA 0.387 4.860 4.470 0.006 0.000 0.294 332 S C -0.285 174.144 174.600 -0.284 0.000 1.094 332 S CA -0.675 57.162 58.200 -0.605 0.000 0.931 332 S CB 1.062 63.399 63.200 -1.438 0.000 1.093 332 S HN 0.663 nan 8.310 nan 0.000 0.488 333 D N 0.866 121.153 120.400 -0.187 0.000 2.277 333 D HA 0.115 4.759 4.640 0.006 0.000 0.208 333 D C 0.929 177.209 176.300 -0.034 0.000 0.962 333 D CA 0.844 54.793 54.000 -0.085 0.000 0.865 333 D CB -0.198 40.569 40.800 -0.055 0.000 0.939 333 D HN 0.631 nan 8.370 nan 0.000 0.510 334 C N 0.000 119.289 119.300 -0.018 0.000 2.653 334 C HA 0.000 4.463 4.460 0.006 0.000 0.325 334 C CA 0.000 59.096 59.018 0.130 0.000 1.963 334 C CB 0.000 27.843 27.740 0.172 0.000 2.134 334 C HN 0.000 nan 8.230 nan 0.000 0.568