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 3lci_1_B DATA FIRST_RESID 2 DATA SEQUENCE ATNLRGVMAA LLTPFDQQQA LDKASLRRLV QFNIQQGIDG LYVGGSTGEA DATA SEQUENCE FVQSLSEREQ VLEIVAEEAK GKIKLIAHVG CVSTAESQQL AASAKRYGFD DATA SEQUENCE AVSAVTPFYY PFSFEEHCDH YRAIIDSADG LPMVVYNIPA LSGVKLTLDQ DATA SEQUENCE INTLVTLPGV GALKQTSGDL YQMEQIRREH PDLVLYNGYD EIFASGLLAG DATA SEQUENCE ADGGIGSTYN IMGWRYQGIV KALKEGDIQT AQKLQTECNK VIDLLIKTGW DATA SEQUENCE FRGLKTVLHY MDVVSVPLCR KPFGPVDEKY LPELKALAQQ LMQER 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.602 177.584 0.031 0.000 1.274 2 A CA 0.000 52.056 52.037 0.031 0.000 0.836 2 A CB 0.000 19.025 19.000 0.041 0.000 0.831 3 T N -1.519 113.052 114.554 0.028 0.000 3.186 3 T HA 0.413 4.763 4.350 -0.000 0.000 0.257 3 T C 0.209 174.927 174.700 0.031 0.000 1.029 3 T CA 0.539 62.656 62.100 0.027 0.000 0.916 3 T CB -1.258 67.623 68.868 0.021 0.000 1.041 3 T HN 1.243 nan 8.240 nan 0.000 0.562 4 N N -0.224 118.499 118.700 0.039 0.000 2.902 4 N HA 0.458 5.198 4.740 -0.000 0.000 0.268 4 N C -0.076 175.474 175.510 0.066 0.000 1.450 4 N CA -1.264 51.812 53.050 0.043 0.000 0.819 4 N CB 0.614 39.119 38.487 0.030 0.000 1.540 4 N HN -0.013 nan 8.380 nan 0.000 0.545 5 L N -0.932 120.338 121.223 0.078 0.000 2.667 5 L HA 0.351 4.691 4.340 -0.000 0.000 0.232 5 L C 0.257 177.231 176.870 0.172 0.000 1.138 5 L CA -0.292 54.634 54.840 0.144 0.000 0.921 5 L CB -0.273 41.896 42.059 0.183 0.000 1.180 5 L HN 0.297 nan 8.230 nan 0.000 0.487 6 R N 0.804 121.351 120.500 0.079 0.000 2.543 6 R HA 0.511 4.851 4.340 -0.000 0.000 0.277 6 R C 0.402 176.791 176.300 0.149 0.000 1.074 6 R CA 0.504 56.639 56.100 0.058 0.000 1.076 6 R CB 0.587 30.893 30.300 0.009 0.000 0.993 6 R HN 0.180 nan 8.270 nan 0.000 0.459 7 G N 0.143 109.070 108.800 0.211 0.000 2.362 7 G HA2 0.051 4.011 3.960 -0.000 0.000 0.288 7 G HA3 0.051 4.011 3.960 -0.000 0.000 0.288 7 G C -1.693 173.380 174.900 0.288 0.000 1.305 7 G CA -1.019 44.211 45.100 0.217 0.000 0.910 7 G HN 0.375 nan 8.290 nan 0.000 0.518 8 V N 2.155 122.198 119.914 0.215 0.000 2.318 8 V HA 0.591 4.711 4.120 -0.000 0.000 0.271 8 V C 0.139 176.356 176.094 0.206 0.000 1.030 8 V CA -0.326 62.099 62.300 0.208 0.000 0.844 8 V CB 0.972 32.811 31.823 0.026 0.000 1.015 8 V HN 0.604 nan 8.190 nan 0.000 0.460 9 M N 4.205 123.946 119.600 0.235 0.000 2.311 9 M HA 0.645 5.125 4.480 -0.000 0.000 0.325 9 M C -0.025 176.304 176.300 0.047 0.000 1.061 9 M CA -0.513 54.846 55.300 0.098 0.000 0.957 9 M CB 1.752 34.308 32.600 -0.073 0.000 1.646 9 M HN 0.546 nan 8.290 nan 0.000 0.434 10 A N 2.543 125.405 122.820 0.070 0.000 2.366 10 A HA 0.708 5.027 4.320 -0.000 0.000 0.272 10 A C 0.318 177.840 177.584 -0.104 0.000 1.135 10 A CA -0.540 51.469 52.037 -0.047 0.000 0.804 10 A CB 0.276 19.317 19.000 0.067 0.000 1.064 10 A HN 0.943 nan 8.150 nan 0.000 0.499 11 A N 2.883 125.578 122.820 -0.208 0.000 2.376 11 A HA 0.490 4.810 4.320 -0.000 0.000 0.298 11 A C 0.026 177.576 177.584 -0.056 0.000 1.271 11 A CA -0.354 51.634 52.037 -0.082 0.000 0.926 11 A CB -0.433 18.477 19.000 -0.151 0.000 1.141 11 A HN 1.039 nan 8.150 nan 0.000 0.539 12 L N 3.216 124.420 121.223 -0.031 0.000 2.453 12 L HA 0.258 4.598 4.340 -0.000 0.000 0.272 12 L C -0.012 176.793 176.870 -0.109 0.000 1.182 12 L CA 0.549 55.360 54.840 -0.048 0.000 0.858 12 L CB 0.267 42.305 42.059 -0.035 0.000 1.120 12 L HN 0.627 nan 8.230 nan 0.000 0.474 13 L N 3.633 124.791 121.223 -0.108 0.000 2.421 13 L HA 0.420 4.759 4.340 -0.000 0.000 0.263 13 L C 0.278 177.014 176.870 -0.224 0.000 1.122 13 L CA -0.399 54.332 54.840 -0.182 0.000 0.804 13 L CB 1.127 43.115 42.059 -0.118 0.000 1.150 13 L HN 0.537 nan 8.230 nan 0.000 0.457 14 T N 2.235 116.583 114.554 -0.342 0.000 2.821 14 T HA 0.329 4.679 4.350 -0.000 0.000 0.307 14 T C -2.495 171.724 174.700 -0.802 0.000 1.034 14 T CA -1.208 60.591 62.100 -0.502 0.000 0.953 14 T CB 1.173 69.717 68.868 -0.539 0.000 0.968 14 T HN 0.221 nan 8.240 nan 0.000 0.462 15 P HA 0.330 nan 4.420 nan 0.000 0.271 15 P C -0.841 176.163 177.300 -0.494 0.000 1.220 15 P CA -0.189 62.667 63.100 -0.407 0.000 0.768 15 P CB 0.297 31.881 31.700 -0.194 0.000 0.848 16 F N 1.474 121.411 119.950 -0.021 0.000 2.594 16 F HA 0.417 4.944 4.527 -0.000 0.000 0.335 16 F C 0.883 176.672 175.800 -0.019 0.000 1.058 16 F CA -0.600 57.391 58.000 -0.014 0.000 0.981 16 F CB 0.838 39.836 39.000 -0.005 0.000 1.289 16 F HN 0.261 nan 8.300 nan 0.000 0.490 17 D N -0.930 119.596 120.400 0.210 0.000 2.588 17 D HA 0.189 4.829 4.640 -0.000 0.000 0.268 17 D C 0.640 176.984 176.300 0.074 0.000 1.176 17 D CA -0.468 53.590 54.000 0.097 0.000 1.080 17 D CB 0.338 41.178 40.800 0.067 0.000 1.186 17 D HN 0.252 nan 8.370 nan 0.000 0.619 18 Q N -1.101 118.720 119.800 0.036 0.000 2.234 18 Q HA -0.121 4.219 4.340 -0.000 0.000 0.206 18 Q C 1.204 177.212 176.000 0.013 0.000 0.980 18 Q CA 1.250 57.064 55.803 0.019 0.000 0.869 18 Q CB -0.123 28.621 28.738 0.010 0.000 0.912 18 Q HN 0.503 nan 8.270 nan 0.000 0.436 19 Q N -0.077 119.733 119.800 0.017 0.000 2.320 19 Q HA 0.046 4.385 4.340 -0.000 0.000 0.201 19 Q C 0.133 176.118 176.000 -0.025 0.000 0.910 19 Q CA 0.063 55.866 55.803 0.000 0.000 0.946 19 Q CB 0.466 29.208 28.738 0.007 0.000 1.062 19 Q HN 0.334 nan 8.270 nan 0.000 0.503 20 Q N -1.854 117.930 119.800 -0.026 0.000 2.493 20 Q HA -0.179 4.160 4.340 -0.000 0.000 0.260 20 Q C -0.256 175.647 176.000 -0.162 0.000 0.905 20 Q CA 0.969 56.679 55.803 -0.154 0.000 1.140 20 Q CB -2.152 26.457 28.738 -0.214 0.000 1.435 20 Q HN 0.392 nan 8.270 nan 0.000 0.581 21 A N 0.485 123.334 122.820 0.048 0.000 2.281 21 A HA 0.649 4.969 4.320 -0.000 0.000 0.329 21 A C 0.072 177.844 177.584 0.314 0.000 1.122 21 A CA -0.591 51.522 52.037 0.126 0.000 0.850 21 A CB 0.726 19.768 19.000 0.071 0.000 1.207 21 A HN 0.222 nan 8.150 nan 0.000 0.495 22 L N 0.989 122.384 121.223 0.288 0.000 2.559 22 L HA 0.111 4.451 4.340 -0.000 0.000 0.274 22 L C -0.095 176.828 176.870 0.089 0.000 1.205 22 L CA 0.531 55.488 54.840 0.195 0.000 0.907 22 L CB 0.112 42.231 42.059 0.100 0.000 1.153 22 L HN 0.638 nan 8.230 nan 0.000 0.490 23 D N 4.370 124.786 120.400 0.026 0.000 2.518 23 D HA 0.116 4.756 4.640 -0.000 0.000 0.230 23 D C 0.892 177.176 176.300 -0.027 0.000 1.138 23 D CA -0.163 53.839 54.000 0.004 0.000 0.964 23 D CB 0.505 41.302 40.800 -0.005 0.000 1.011 23 D HN 0.619 nan 8.370 nan 0.000 0.517 24 K N 1.548 121.939 120.400 -0.015 0.000 2.020 24 K HA -0.204 4.116 4.320 -0.000 0.000 0.212 24 K C 1.938 178.523 176.600 -0.026 0.000 1.050 24 K CA 1.663 57.935 56.287 -0.025 0.000 0.929 24 K CB -0.042 32.448 32.500 -0.016 0.000 0.714 24 K HN 0.382 nan 8.250 nan 0.000 0.443 25 A N 1.067 123.877 122.820 -0.017 0.000 1.940 25 A HA -0.200 4.120 4.320 -0.000 0.000 0.219 25 A C 2.236 179.808 177.584 -0.020 0.000 1.176 25 A CA 2.103 54.131 52.037 -0.015 0.000 0.631 25 A CB -0.561 18.433 19.000 -0.009 0.000 0.814 25 A HN 0.217 nan 8.150 nan 0.000 0.446 26 S N -0.866 114.818 115.700 -0.027 0.000 2.387 26 S HA -0.059 4.410 4.470 -0.000 0.000 0.226 26 S C 1.824 176.399 174.600 -0.042 0.000 1.026 26 S CA 1.094 59.274 58.200 -0.034 0.000 0.972 26 S CB -0.344 62.832 63.200 -0.041 0.000 0.814 26 S HN 0.510 nan 8.310 nan 0.000 0.477 27 L N 2.485 123.675 121.223 -0.055 0.000 2.012 27 L HA -0.065 4.275 4.340 -0.000 0.000 0.210 27 L C 2.189 179.041 176.870 -0.029 0.000 1.073 27 L CA 1.765 56.569 54.840 -0.060 0.000 0.748 27 L CB -0.518 41.497 42.059 -0.075 0.000 0.891 27 L HN 0.125 nan 8.230 nan 0.000 0.431 28 R N -0.759 119.727 120.500 -0.023 0.000 2.083 28 R HA -0.145 4.195 4.340 -0.000 0.000 0.237 28 R C 2.398 178.704 176.300 0.010 0.000 1.137 28 R CA 1.715 57.809 56.100 -0.011 0.000 0.951 28 R CB -0.464 29.828 30.300 -0.013 0.000 0.851 28 R HN 0.403 nan 8.270 nan 0.000 0.434 29 R N 0.426 120.931 120.500 0.008 0.000 2.105 29 R HA -0.142 4.197 4.340 -0.000 0.000 0.239 29 R C 2.290 178.635 176.300 0.075 0.000 1.135 29 R CA 1.097 57.212 56.100 0.025 0.000 0.967 29 R CB -0.399 29.894 30.300 -0.011 0.000 0.861 29 R HN 0.114 nan 8.270 nan 0.000 0.442 30 L N 0.571 121.830 121.223 0.060 0.000 2.056 30 L HA -0.119 4.221 4.340 -0.000 0.000 0.207 30 L C 2.051 179.007 176.870 0.143 0.000 1.078 30 L CA 1.504 56.417 54.840 0.122 0.000 0.749 30 L CB -0.327 41.766 42.059 0.057 0.000 0.901 30 L HN -0.107 nan 8.230 nan 0.000 0.433 31 V N -0.480 119.477 119.914 0.072 0.000 2.295 31 V HA -0.276 3.844 4.120 -0.000 0.000 0.246 31 V C 2.671 178.806 176.094 0.068 0.000 1.049 31 V CA 1.631 63.961 62.300 0.051 0.000 1.024 31 V CB -0.687 31.143 31.823 0.012 0.000 0.648 31 V HN 0.491 nan 8.190 nan 0.000 0.447 32 Q N -1.027 118.822 119.800 0.081 0.000 2.124 32 Q HA -0.167 4.173 4.340 -0.000 0.000 0.202 32 Q C 2.084 178.174 176.000 0.151 0.000 0.977 32 Q CA 1.608 57.463 55.803 0.088 0.000 0.850 32 Q CB -0.631 28.153 28.738 0.076 0.000 0.901 32 Q HN 0.646 nan 8.270 nan 0.000 0.429 33 F N 2.316 122.282 119.950 0.026 0.000 2.134 33 F HA -0.159 4.368 4.527 -0.000 0.000 0.299 33 F C 1.796 177.639 175.800 0.071 0.000 1.097 33 F CA 1.159 59.187 58.000 0.048 0.000 1.264 33 F CB -0.337 38.695 39.000 0.053 0.000 1.001 33 F HN 0.100 nan 8.300 nan 0.000 0.479 34 N N 0.834 119.538 118.700 0.006 0.000 2.120 34 N HA -0.178 4.562 4.740 -0.000 0.000 0.188 34 N C 2.166 177.637 175.510 -0.064 0.000 1.024 34 N CA 1.836 54.836 53.050 -0.082 0.000 0.852 34 N CB -0.375 38.121 38.487 0.016 0.000 1.003 34 N HN 0.357 nan 8.380 nan 0.000 0.424 35 I N 1.399 121.961 120.570 -0.015 0.000 2.208 35 I HA -0.296 3.874 4.170 -0.000 0.000 0.245 35 I C 2.678 178.781 176.117 -0.022 0.000 1.097 35 I CA 1.101 62.396 61.300 -0.008 0.000 1.363 35 I CB -0.293 37.710 38.000 0.005 0.000 1.051 35 I HN 0.231 nan 8.210 nan 0.000 0.413 36 Q N 0.937 120.719 119.800 -0.030 0.000 2.170 36 Q HA -0.255 4.085 4.340 -0.000 0.000 0.203 36 Q C 1.986 177.941 176.000 -0.075 0.000 0.976 36 Q CA 1.435 57.218 55.803 -0.034 0.000 0.858 36 Q CB 0.003 28.748 28.738 0.011 0.000 0.907 36 Q HN 0.556 nan 8.270 nan 0.000 0.433 37 Q N -0.843 118.875 119.800 -0.138 0.000 2.515 37 Q HA 0.022 4.362 4.340 -0.000 0.000 0.212 37 Q C 0.639 176.648 176.000 0.015 0.000 0.970 37 Q CA 0.452 56.218 55.803 -0.061 0.000 0.941 37 Q CB 0.221 28.914 28.738 -0.074 0.000 0.998 37 Q HN 0.630 nan 8.270 nan 0.000 0.518 38 G N 1.620 110.416 108.800 -0.006 0.000 2.198 38 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.257 38 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.257 38 G C -0.035 174.880 174.900 0.025 0.000 1.042 38 G CA -0.099 45.010 45.100 0.014 0.000 0.791 38 G HN 0.324 nan 8.290 nan 0.000 0.502 39 I N 0.303 120.883 120.570 0.018 0.000 2.836 39 I HA 0.289 4.459 4.170 -0.000 0.000 0.285 39 I C 1.256 177.397 176.117 0.041 0.000 1.174 39 I CA -0.167 61.153 61.300 0.033 0.000 1.405 39 I CB 0.657 38.679 38.000 0.038 0.000 1.385 39 I HN 0.138 nan 8.210 nan 0.000 0.594 40 D N 4.123 124.559 120.400 0.060 0.000 2.249 40 D HA 0.171 4.811 4.640 -0.000 0.000 0.205 40 D C 0.569 176.905 176.300 0.061 0.000 0.962 40 D CA 1.038 55.077 54.000 0.065 0.000 0.860 40 D CB 0.214 41.069 40.800 0.092 0.000 0.955 40 D HN 0.664 nan 8.370 nan 0.000 0.505 41 G N -0.790 108.047 108.800 0.063 0.000 2.488 41 G HA2 0.538 4.498 3.960 -0.000 0.000 0.301 41 G HA3 0.538 4.498 3.960 -0.000 0.000 0.301 41 G C -1.971 172.959 174.900 0.050 0.000 1.339 41 G CA -0.785 44.346 45.100 0.051 0.000 0.803 41 G HN 0.026 nan 8.290 nan 0.000 0.482 42 L N -0.056 121.197 121.223 0.050 0.000 2.408 42 L HA 0.476 4.815 4.340 -0.000 0.000 0.268 42 L C -1.508 175.425 176.870 0.105 0.000 0.986 42 L CA -0.941 53.935 54.840 0.060 0.000 0.820 42 L CB 2.644 44.728 42.059 0.042 0.000 1.303 42 L HN 0.609 nan 8.230 nan 0.000 0.411 43 Y N 3.302 123.557 120.300 -0.075 0.000 2.385 43 Y HA 0.558 5.108 4.550 -0.000 0.000 0.341 43 Y C -0.617 175.247 175.900 -0.058 0.000 0.965 43 Y CA -0.599 57.441 58.100 -0.100 0.000 1.180 43 Y CB 1.098 39.419 38.460 -0.230 0.000 1.139 43 Y HN 0.216 nan 8.280 nan 0.000 0.502 44 V N 5.003 124.774 119.914 -0.238 0.000 2.483 44 V HA 0.598 4.718 4.120 -0.000 0.000 0.295 44 V C 0.695 176.624 176.094 -0.276 0.000 1.035 44 V CA -0.278 61.920 62.300 -0.169 0.000 0.896 44 V CB 1.220 33.058 31.823 0.024 0.000 0.986 44 V HN 0.994 nan 8.190 nan 0.000 0.447 45 G N 2.991 111.672 108.800 -0.197 0.000 2.147 45 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.244 45 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.244 45 G C 0.441 175.260 174.900 -0.134 0.000 1.005 45 G CA 0.147 45.146 45.100 -0.169 0.000 0.713 45 G HN 1.338 nan 8.290 nan 0.000 0.515 46 G N -0.696 107.979 108.800 -0.207 0.000 2.543 46 G HA2 0.584 4.544 3.960 -0.000 0.000 0.267 46 G HA3 0.584 4.544 3.960 -0.000 0.000 0.267 46 G C 1.297 176.077 174.900 -0.199 0.000 1.406 46 G CA 0.903 45.863 45.100 -0.233 0.000 1.048 46 G HN 0.624 nan 8.290 nan 0.000 0.548 47 S N -0.640 115.060 115.700 -0.001 0.000 2.365 47 S HA -0.165 4.305 4.470 -0.000 0.000 0.225 47 S C 2.487 177.018 174.600 -0.116 0.000 1.039 47 S CA 2.016 60.300 58.200 0.140 0.000 1.033 47 S CB -0.553 62.833 63.200 0.310 0.000 0.887 47 S HN 0.600 nan 8.310 nan 0.000 0.447 48 T N 1.292 115.714 114.554 -0.220 0.000 2.849 48 T HA -0.047 4.303 4.350 -0.000 0.000 0.270 48 T C 1.696 176.008 174.700 -0.647 0.000 1.066 48 T CA 1.251 62.963 62.100 -0.646 0.000 1.130 48 T CB -0.464 68.258 68.868 -0.243 0.000 0.864 48 T HN 0.563 nan 8.240 nan 0.000 0.481 49 G N 0.394 108.979 108.800 -0.358 0.000 3.181 49 G HA2 0.160 4.120 3.960 -0.000 0.000 0.219 49 G HA3 0.160 4.120 3.960 -0.000 0.000 0.219 49 G C 0.177 174.955 174.900 -0.204 0.000 1.182 49 G CA -0.250 44.684 45.100 -0.278 0.000 0.791 49 G HN 0.566 nan 8.290 nan 0.000 0.537 50 E N -1.363 118.708 120.200 -0.215 0.000 2.539 50 E HA -0.314 4.036 4.350 -0.000 0.000 0.253 50 E C 1.734 178.355 176.600 0.035 0.000 1.145 50 E CA 0.066 56.484 56.400 0.029 0.000 0.738 50 E CB -1.374 28.449 29.700 0.205 0.000 1.308 50 E HN 0.528 nan 8.360 nan 0.000 0.409 51 A N -0.200 122.523 122.820 -0.162 0.000 1.972 51 A HA -0.130 4.190 4.320 -0.000 0.000 0.219 51 A C 1.472 178.917 177.584 -0.232 0.000 1.169 51 A CA 1.362 53.245 52.037 -0.256 0.000 0.635 51 A CB -0.369 18.366 19.000 -0.441 0.000 0.810 51 A HN 0.307 nan 8.150 nan 0.000 0.446 52 F N -0.507 119.537 119.950 0.157 0.000 2.771 52 F HA 0.065 4.592 4.527 -0.000 0.000 0.299 52 F C 1.458 177.338 175.800 0.133 0.000 1.177 52 F CA 0.845 58.947 58.000 0.171 0.000 1.450 52 F CB -0.002 39.108 39.000 0.185 0.000 1.114 52 F HN 0.145 nan 8.300 nan 0.000 0.587 53 V N -2.892 117.157 119.914 0.225 0.000 2.915 53 V HA 0.383 4.503 4.120 -0.000 0.000 0.364 53 V C -0.156 175.996 176.094 0.098 0.000 1.354 53 V CA -0.327 62.065 62.300 0.154 0.000 1.213 53 V CB -0.657 31.257 31.823 0.152 0.000 1.268 53 V HN 0.121 nan 8.190 nan 0.000 0.557 54 Q N 0.951 120.808 119.800 0.094 0.000 2.433 54 Q HA 0.668 5.008 4.340 -0.000 0.000 0.279 54 Q C -0.137 175.896 176.000 0.055 0.000 1.105 54 Q CA -0.364 55.482 55.803 0.071 0.000 0.815 54 Q CB 2.741 31.525 28.738 0.077 0.000 1.403 54 Q HN 0.643 nan 8.270 nan 0.000 0.435 55 S N 0.052 115.777 115.700 0.042 0.000 2.681 55 S HA 0.239 4.709 4.470 -0.000 0.000 0.270 55 S C 0.860 175.474 174.600 0.024 0.000 1.209 55 S CA -0.558 57.662 58.200 0.033 0.000 0.988 55 S CB 0.563 63.778 63.200 0.025 0.000 1.006 55 S HN 0.555 nan 8.310 nan 0.000 0.558 56 L N 1.740 122.973 121.223 0.017 0.000 2.012 56 L HA -0.082 4.258 4.340 -0.000 0.000 0.210 56 L C 3.051 179.926 176.870 0.008 0.000 1.073 56 L CA 2.547 57.389 54.840 0.004 0.000 0.748 56 L CB -1.503 40.555 42.059 -0.002 0.000 0.891 56 L HN 1.027 nan 8.230 nan 0.000 0.431 57 S N -1.555 114.154 115.700 0.016 0.000 2.399 57 S HA -0.193 4.277 4.470 -0.000 0.000 0.231 57 S C 1.769 176.388 174.600 0.031 0.000 1.022 57 S CA 1.201 59.416 58.200 0.025 0.000 0.983 57 S CB -0.540 62.675 63.200 0.024 0.000 0.803 57 S HN 0.560 nan 8.310 nan 0.000 0.480 58 E N 1.318 121.536 120.200 0.031 0.000 2.047 58 E HA -0.076 4.274 4.350 -0.000 0.000 0.191 58 E C 2.514 179.130 176.600 0.028 0.000 0.987 58 E CA 0.998 57.423 56.400 0.040 0.000 0.799 58 E CB -0.169 29.567 29.700 0.060 0.000 0.752 58 E HN 0.546 nan 8.360 nan 0.000 0.449 59 R N 0.857 121.364 120.500 0.011 0.000 2.081 59 R HA -0.146 4.194 4.340 -0.000 0.000 0.235 59 R C 2.328 178.622 176.300 -0.009 0.000 1.131 59 R CA 1.196 57.285 56.100 -0.019 0.000 0.960 59 R CB -0.154 30.117 30.300 -0.047 0.000 0.856 59 R HN 0.208 nan 8.270 nan 0.000 0.436 60 E N 0.707 120.920 120.200 0.022 0.000 2.110 60 E HA -0.264 4.086 4.350 -0.000 0.000 0.193 60 E C 2.070 178.722 176.600 0.086 0.000 0.988 60 E CA 1.132 57.588 56.400 0.094 0.000 0.804 60 E CB 0.108 29.871 29.700 0.104 0.000 0.745 60 E HN 0.317 nan 8.360 nan 0.000 0.458 61 Q N 0.064 119.884 119.800 0.033 0.000 2.119 61 Q HA -0.137 4.203 4.340 -0.000 0.000 0.201 61 Q C 2.126 178.097 176.000 -0.048 0.000 0.972 61 Q CA 1.247 57.043 55.803 -0.011 0.000 0.847 61 Q CB 0.234 28.976 28.738 0.005 0.000 0.903 61 Q HN 0.180 nan 8.270 nan 0.000 0.433 62 V N 0.969 120.866 119.914 -0.028 0.000 2.358 62 V HA -0.269 3.851 4.120 -0.000 0.000 0.246 62 V C 2.315 178.399 176.094 -0.017 0.000 1.047 62 V CA 1.409 63.687 62.300 -0.037 0.000 1.035 62 V CB -0.476 31.320 31.823 -0.045 0.000 0.658 62 V HN 0.391 nan 8.190 nan 0.000 0.452 63 L N -0.127 121.098 121.223 0.003 0.000 2.012 63 L HA -0.253 4.086 4.340 -0.000 0.000 0.210 63 L C 2.607 179.507 176.870 0.050 0.000 1.073 63 L CA 2.252 57.164 54.840 0.120 0.000 0.748 63 L CB -0.605 41.482 42.059 0.047 0.000 0.891 63 L HN 0.434 nan 8.230 nan 0.000 0.431 64 E N 0.428 120.394 120.200 -0.391 0.000 2.051 64 E HA -0.239 4.111 4.350 -0.000 0.000 0.192 64 E C 2.291 178.704 176.600 -0.311 0.000 0.991 64 E CA 1.235 57.179 56.400 -0.761 0.000 0.799 64 E CB 0.145 29.312 29.700 -0.889 0.000 0.748 64 E HN 0.309 nan 8.360 nan 0.000 0.449 65 I N 0.947 121.410 120.570 -0.179 0.000 2.179 65 I HA -0.227 3.943 4.170 -0.000 0.000 0.242 65 I C 2.538 178.604 176.117 -0.085 0.000 1.088 65 I CA 0.856 62.090 61.300 -0.110 0.000 1.357 65 I CB -1.265 36.691 38.000 -0.074 0.000 1.051 65 I HN 0.119 nan 8.210 nan 0.000 0.409 66 V N 1.554 121.439 119.914 -0.049 0.000 2.332 66 V HA -0.277 3.843 4.120 -0.000 0.000 0.248 66 V C 2.885 178.904 176.094 -0.125 0.000 1.055 66 V CA 1.842 64.117 62.300 -0.042 0.000 1.038 66 V CB -1.280 30.570 31.823 0.044 0.000 0.651 66 V HN 0.464 nan 8.190 nan 0.000 0.450 67 A N -0.195 122.523 122.820 -0.170 0.000 1.865 67 A HA -0.281 4.039 4.320 -0.000 0.000 0.217 67 A C 2.173 179.656 177.584 -0.168 0.000 1.191 67 A CA 2.082 53.951 52.037 -0.279 0.000 0.623 67 A CB -0.576 18.301 19.000 -0.205 0.000 0.826 67 A HN 0.629 nan 8.150 nan 0.000 0.444 68 E N -0.455 119.668 120.200 -0.128 0.000 2.070 68 E HA -0.222 4.128 4.350 -0.000 0.000 0.197 68 E C 2.041 178.596 176.600 -0.075 0.000 1.004 68 E CA 1.378 57.725 56.400 -0.089 0.000 0.805 68 E CB -0.183 29.469 29.700 -0.081 0.000 0.744 68 E HN 0.561 nan 8.360 nan 0.000 0.451 69 E N -0.349 119.806 120.200 -0.074 0.000 2.106 69 E HA -0.107 4.243 4.350 -0.000 0.000 0.192 69 E C 1.368 177.934 176.600 -0.058 0.000 0.984 69 E CA 1.196 57.564 56.400 -0.054 0.000 0.806 69 E CB 0.137 29.812 29.700 -0.042 0.000 0.750 69 E HN 0.253 nan 8.360 nan 0.000 0.458 70 A N 0.386 123.153 122.820 -0.087 0.000 2.600 70 A HA 0.094 4.413 4.320 -0.000 0.000 0.252 70 A C 0.774 178.289 177.584 -0.115 0.000 1.200 70 A CA -0.390 51.595 52.037 -0.086 0.000 0.981 70 A CB 0.232 19.187 19.000 -0.075 0.000 1.207 70 A HN -0.040 nan 8.150 nan 0.000 0.577 71 K N 0.702 121.012 120.400 -0.150 0.000 2.472 71 K HA 0.291 4.611 4.320 -0.000 0.000 0.280 71 K C 1.172 177.718 176.600 -0.089 0.000 1.028 71 K CA 1.220 57.412 56.287 -0.157 0.000 1.045 71 K CB -0.133 32.272 32.500 -0.160 0.000 0.902 71 K HN 0.920 nan 8.250 nan 0.000 0.478 72 G N 3.826 112.581 108.800 -0.074 0.000 2.195 72 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.246 72 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.246 72 G C 0.677 175.558 174.900 -0.031 0.000 0.984 72 G CA 0.538 45.612 45.100 -0.042 0.000 0.633 72 G HN 0.703 nan 8.290 nan 0.000 0.525 73 K N -0.326 120.051 120.400 -0.038 0.000 2.329 73 K HA 0.502 4.822 4.320 -0.000 0.000 0.198 73 K C 1.132 177.722 176.600 -0.016 0.000 1.085 73 K CA 1.165 57.438 56.287 -0.024 0.000 0.961 73 K CB 0.566 33.052 32.500 -0.025 0.000 0.971 73 K HN 0.733 nan 8.250 nan 0.000 0.502 74 I N -2.336 118.219 120.570 -0.025 0.000 3.102 74 I HA 0.416 4.586 4.170 -0.000 0.000 0.310 74 I C -1.225 174.881 176.117 -0.018 0.000 1.246 74 I CA -1.480 59.814 61.300 -0.010 0.000 0.979 74 I CB 1.665 39.663 38.000 -0.003 0.000 1.267 74 I HN -0.344 nan 8.210 nan 0.000 0.451 75 K N 2.934 123.341 120.400 0.011 0.000 2.355 75 K HA 0.519 4.839 4.320 -0.000 0.000 0.270 75 K C -0.924 175.681 176.600 0.009 0.000 1.003 75 K CA -0.089 56.210 56.287 0.021 0.000 0.957 75 K CB 0.831 33.370 32.500 0.066 0.000 0.939 75 K HN 0.555 nan 8.250 nan 0.000 0.482 76 L N 4.115 125.339 121.223 0.002 0.000 2.406 76 L HA 0.491 4.830 4.340 -0.000 0.000 0.272 76 L C -0.286 176.745 176.870 0.269 0.000 0.980 76 L CA -0.543 54.310 54.840 0.023 0.000 0.831 76 L CB 1.302 43.130 42.059 -0.385 0.000 1.253 76 L HN 0.397 nan 8.230 nan 0.000 0.406 77 I N 2.765 123.506 120.570 0.285 0.000 2.378 77 I HA 0.547 4.716 4.170 -0.000 0.000 0.291 77 I C 0.165 176.314 176.117 0.055 0.000 0.992 77 I CA -0.505 60.926 61.300 0.219 0.000 1.154 77 I CB 2.068 40.181 38.000 0.188 0.000 1.315 77 I HN 0.625 nan 8.210 nan 0.000 0.448 78 A N 5.847 128.594 122.820 -0.121 0.000 2.253 78 A HA 0.276 4.596 4.320 -0.000 0.000 0.316 78 A C -0.386 176.975 177.584 -0.372 0.000 1.327 78 A CA -0.411 51.350 52.037 -0.459 0.000 0.917 78 A CB 0.039 18.503 19.000 -0.894 0.000 1.162 78 A HN 0.801 nan 8.150 nan 0.000 0.535 79 H N 3.670 122.425 119.070 -0.525 0.000 2.864 79 H HA 0.271 4.826 4.556 -0.000 0.000 0.281 79 H C 0.491 175.689 175.328 -0.217 0.000 1.093 79 H CA 0.709 56.543 56.048 -0.356 0.000 1.453 79 H CB 1.237 30.748 29.762 -0.418 0.000 1.462 79 H HN 0.542 nan 8.280 nan 0.000 0.480 80 V N 2.605 122.152 119.914 -0.612 0.000 3.578 80 V HA 0.384 4.504 4.120 -0.000 0.000 0.290 80 V C 1.126 176.973 176.094 -0.413 0.000 1.376 80 V CA 0.125 62.168 62.300 -0.428 0.000 1.083 80 V CB -0.007 31.646 31.823 -0.284 0.000 0.911 80 V HN 0.681 nan 8.190 nan 0.000 0.433 81 G N -0.163 108.209 108.800 -0.714 0.000 2.432 81 G HA2 0.407 4.367 3.960 -0.000 0.000 0.239 81 G HA3 0.407 4.367 3.960 -0.000 0.000 0.239 81 G C -0.341 174.679 174.900 0.200 0.000 1.291 81 G CA 0.565 45.571 45.100 -0.156 0.000 0.863 81 G HN 0.564 nan 8.290 nan 0.000 0.560 82 C N 0.496 119.929 119.300 0.222 0.000 3.285 82 C HA 0.356 4.816 4.460 -0.000 0.000 0.320 82 C C 1.615 176.638 174.990 0.054 0.000 1.411 82 C CA -0.530 58.623 59.018 0.225 0.000 1.429 82 C CB 1.372 29.175 27.740 0.105 0.000 1.812 82 C HN 0.539 nan 8.230 nan 0.000 0.454 83 V N 1.060 120.888 119.914 -0.145 0.000 2.453 83 V HA -0.062 4.058 4.120 -0.000 0.000 0.247 83 V C 1.316 177.319 176.094 -0.153 0.000 1.048 83 V CA 1.948 64.069 62.300 -0.297 0.000 1.049 83 V CB -0.359 31.255 31.823 -0.348 0.000 0.672 83 V HN 0.869 nan 8.190 nan 0.000 0.457 84 S N -0.263 115.406 115.700 -0.052 0.000 2.548 84 S HA 0.063 4.532 4.470 -0.000 0.000 0.277 84 S C 1.320 175.934 174.600 0.023 0.000 1.315 84 S CA 0.118 58.302 58.200 -0.027 0.000 1.050 84 S CB 1.337 64.529 63.200 -0.014 0.000 0.918 84 S HN 0.463 nan 8.310 nan 0.000 0.497 85 T N 5.068 119.628 114.554 0.009 0.000 2.812 85 T HA 0.001 4.350 4.350 -0.000 0.000 0.264 85 T C 2.168 176.814 174.700 -0.089 0.000 1.042 85 T CA 1.264 63.352 62.100 -0.020 0.000 1.140 85 T CB -0.617 68.231 68.868 -0.034 0.000 0.870 85 T HN 0.784 nan 8.240 nan 0.000 0.445 86 A N 2.003 124.784 122.820 -0.065 0.000 1.883 86 A HA -0.191 4.129 4.320 -0.000 0.000 0.217 86 A C 2.205 179.751 177.584 -0.064 0.000 1.186 86 A CA 1.786 53.783 52.037 -0.066 0.000 0.624 86 A CB -0.628 18.342 19.000 -0.050 0.000 0.822 86 A HN 0.588 nan 8.150 nan 0.000 0.444 87 E N -0.088 120.084 120.200 -0.047 0.000 2.077 87 E HA -0.124 4.226 4.350 -0.000 0.000 0.193 87 E C 2.305 178.867 176.600 -0.063 0.000 0.989 87 E CA 1.338 57.714 56.400 -0.041 0.000 0.800 87 E CB -0.210 29.481 29.700 -0.015 0.000 0.746 87 E HN 0.593 nan 8.360 nan 0.000 0.452 88 S N 1.137 116.793 115.700 -0.074 0.000 2.382 88 S HA -0.192 4.278 4.470 -0.000 0.000 0.228 88 S C 1.953 176.460 174.600 -0.155 0.000 1.027 88 S CA 1.016 59.142 58.200 -0.123 0.000 0.991 88 S CB -0.161 62.940 63.200 -0.164 0.000 0.823 88 S HN 0.268 nan 8.310 nan 0.000 0.469 89 Q N 0.814 120.525 119.800 -0.148 0.000 2.079 89 Q HA -0.180 4.160 4.340 -0.000 0.000 0.200 89 Q C 2.424 178.353 176.000 -0.118 0.000 0.974 89 Q CA 1.303 57.023 55.803 -0.138 0.000 0.840 89 Q CB -0.203 28.461 28.738 -0.123 0.000 0.898 89 Q HN 0.623 nan 8.270 nan 0.000 0.430 90 Q N 0.774 120.514 119.800 -0.101 0.000 2.096 90 Q HA -0.187 4.152 4.340 -0.000 0.000 0.204 90 Q C 1.962 177.894 176.000 -0.112 0.000 0.982 90 Q CA 1.177 56.925 55.803 -0.093 0.000 0.850 90 Q CB -0.053 28.643 28.738 -0.070 0.000 0.901 90 Q HN 0.391 nan 8.270 nan 0.000 0.422 91 L N 0.096 121.247 121.223 -0.119 0.000 2.201 91 L HA -0.088 4.252 4.340 -0.000 0.000 0.212 91 L C 2.542 179.305 176.870 -0.178 0.000 1.105 91 L CA 0.676 55.430 54.840 -0.142 0.000 0.775 91 L CB -0.512 41.458 42.059 -0.148 0.000 0.913 91 L HN 0.315 nan 8.230 nan 0.000 0.440 92 A N 0.211 122.932 122.820 -0.165 0.000 1.898 92 A HA -0.143 4.177 4.320 -0.000 0.000 0.216 92 A C 2.553 180.048 177.584 -0.147 0.000 1.181 92 A CA 1.612 53.555 52.037 -0.157 0.000 0.620 92 A CB -0.609 18.310 19.000 -0.136 0.000 0.819 92 A HN 0.373 nan 8.150 nan 0.000 0.442 93 A N -0.467 122.268 122.820 -0.142 0.000 1.902 93 A HA -0.070 4.250 4.320 -0.000 0.000 0.217 93 A C 2.442 179.903 177.584 -0.206 0.000 1.181 93 A CA 2.096 54.048 52.037 -0.142 0.000 0.623 93 A CB -0.841 18.086 19.000 -0.122 0.000 0.818 93 A HN 0.455 nan 8.150 nan 0.000 0.443 94 S N -0.031 115.515 115.700 -0.256 0.000 2.356 94 S HA -0.037 4.433 4.470 -0.000 0.000 0.223 94 S C 2.333 176.619 174.600 -0.524 0.000 1.032 94 S CA 1.172 59.097 58.200 -0.458 0.000 1.005 94 S CB -0.522 62.475 63.200 -0.339 0.000 0.867 94 S HN 0.808 nan 8.310 nan 0.000 0.449 95 A N 1.926 124.576 122.820 -0.282 0.000 1.908 95 A HA -0.189 4.131 4.320 -0.000 0.000 0.218 95 A C 2.000 179.587 177.584 0.004 0.000 1.181 95 A CA 2.152 54.078 52.037 -0.186 0.000 0.627 95 A CB -0.572 18.224 19.000 -0.341 0.000 0.818 95 A HN 0.401 nan 8.150 nan 0.000 0.445 96 K N 0.262 120.620 120.400 -0.069 0.000 2.002 96 K HA -0.184 4.136 4.320 -0.000 0.000 0.209 96 K C 2.102 178.690 176.600 -0.020 0.000 1.048 96 K CA 1.989 58.266 56.287 -0.016 0.000 0.930 96 K CB -0.378 32.093 32.500 -0.049 0.000 0.714 96 K HN 0.285 nan 8.250 nan 0.000 0.438 97 R N -0.504 119.913 120.500 -0.138 0.000 2.103 97 R HA -0.146 4.194 4.340 -0.000 0.000 0.242 97 R C 1.709 177.995 176.300 -0.023 0.000 1.142 97 R CA 1.791 57.797 56.100 -0.156 0.000 0.960 97 R CB -0.850 29.252 30.300 -0.330 0.000 0.858 97 R HN 0.381 nan 8.270 nan 0.000 0.439 98 Y N -0.609 119.762 120.300 0.118 0.000 2.583 98 Y HA 0.287 4.837 4.550 -0.000 0.000 0.293 98 Y C 1.434 177.412 175.900 0.131 0.000 1.157 98 Y CA 0.370 58.564 58.100 0.156 0.000 1.315 98 Y CB -0.226 38.405 38.460 0.285 0.000 1.021 98 Y HN 0.361 nan 8.280 nan 0.000 0.536 99 G N -0.612 108.342 108.800 0.257 0.000 2.171 99 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.238 99 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.238 99 G C -0.127 174.834 174.900 0.100 0.000 1.039 99 G CA -0.504 44.678 45.100 0.136 0.000 0.759 99 G HN 0.140 nan 8.290 nan 0.000 0.501 100 F N 0.327 120.310 119.950 0.054 0.000 2.403 100 F HA 0.373 4.900 4.527 -0.000 0.000 0.320 100 F C 1.609 177.426 175.800 0.028 0.000 1.176 100 F CA -0.033 57.989 58.000 0.038 0.000 1.206 100 F CB 0.601 39.619 39.000 0.029 0.000 1.235 100 F HN 0.041 nan 8.300 nan 0.000 0.565 101 D N 0.569 121.081 120.400 0.187 0.000 2.333 101 D HA 0.279 4.919 4.640 -0.000 0.000 0.208 101 D C 0.144 176.528 176.300 0.139 0.000 0.984 101 D CA 0.665 54.740 54.000 0.125 0.000 0.873 101 D CB 0.458 41.311 40.800 0.088 0.000 0.935 101 D HN 0.395 nan 8.370 nan 0.000 0.521 102 A N 0.128 123.055 122.820 0.178 0.000 2.586 102 A HA 0.508 4.828 4.320 -0.000 0.000 0.291 102 A C -0.973 176.672 177.584 0.102 0.000 1.062 102 A CA -0.700 51.417 52.037 0.133 0.000 0.666 102 A CB 1.050 20.138 19.000 0.145 0.000 1.281 102 A HN -0.041 nan 8.150 nan 0.000 0.421 103 V N -1.757 118.194 119.914 0.062 0.000 3.103 103 V HA 1.018 5.138 4.120 -0.000 0.000 0.318 103 V C -0.047 176.087 176.094 0.068 0.000 1.114 103 V CA -0.169 62.130 62.300 -0.001 0.000 1.020 103 V CB 1.532 33.330 31.823 -0.042 0.000 1.085 103 V HN 1.963 nan 8.190 nan 0.000 0.446 104 S N 0.203 115.930 115.700 0.046 0.000 2.547 104 S HA 0.879 5.349 4.470 -0.000 0.000 0.270 104 S C -1.007 173.701 174.600 0.180 0.000 1.150 104 S CA 0.104 58.432 58.200 0.214 0.000 0.850 104 S CB 1.596 65.006 63.200 0.351 0.000 1.118 104 S HN 2.382 nan 8.310 nan 0.000 0.461 105 A N 2.257 125.327 122.820 0.417 0.000 2.488 105 A HA 0.707 5.027 4.320 -0.000 0.000 0.295 105 A C -0.624 177.366 177.584 0.676 0.000 1.045 105 A CA -0.499 51.749 52.037 0.351 0.000 0.703 105 A CB 1.353 20.395 19.000 0.070 0.000 1.271 105 A HN 1.317 nan 8.150 nan 0.000 0.400 106 V N 2.539 122.947 119.914 0.823 0.000 2.775 106 V HA 0.513 4.633 4.120 -0.000 0.000 0.299 106 V C 0.977 177.282 176.094 0.352 0.000 1.062 106 V CA 0.619 63.170 62.300 0.418 0.000 1.063 106 V CB 1.326 33.266 31.823 0.195 0.000 0.994 106 V HN 1.393 nan 8.190 nan 0.000 0.483 107 T N 6.374 121.100 114.554 0.286 0.000 2.871 107 T HA 0.187 4.537 4.350 -0.000 0.000 0.296 107 T C -2.322 172.554 174.700 0.292 0.000 0.998 107 T CA -0.903 61.382 62.100 0.308 0.000 1.162 107 T CB 0.446 69.446 68.868 0.220 0.000 0.947 107 T HN 0.748 nan 8.240 nan 0.000 0.536 108 P HA 0.102 nan 4.420 nan 0.000 0.262 108 P C -0.376 177.093 177.300 0.281 0.000 1.182 108 P CA -0.142 62.915 63.100 -0.071 0.000 0.761 108 P CB 0.142 31.429 31.700 -0.689 0.000 0.795 109 F N 1.711 121.765 119.950 0.173 0.000 2.629 109 F HA 0.511 5.038 4.527 -0.000 0.000 0.386 109 F C 1.674 177.577 175.800 0.172 0.000 1.135 109 F CA -1.348 56.739 58.000 0.145 0.000 1.116 109 F CB -0.508 38.486 39.000 -0.010 0.000 1.426 109 F HN 0.429 nan 8.300 nan 0.000 0.501 110 Y N -1.333 119.057 120.300 0.150 0.000 2.729 110 Y HA -0.385 4.165 4.550 -0.000 0.000 0.483 110 Y C -0.437 175.309 175.900 -0.257 0.000 1.111 110 Y CA 1.670 59.697 58.100 -0.121 0.000 2.927 110 Y CB -1.699 36.555 38.460 -0.343 0.000 0.984 110 Y HN 0.522 nan 8.280 nan 0.000 0.571 111 Y N 3.472 123.743 120.300 -0.048 0.000 2.309 111 Y HA 0.422 4.972 4.550 -0.000 0.000 0.327 111 Y C -2.010 173.444 175.900 -0.745 0.000 1.172 111 Y CA -2.482 55.358 58.100 -0.433 0.000 1.280 111 Y CB 0.096 38.179 38.460 -0.628 0.000 1.234 111 Y HN -0.051 nan 8.280 nan 0.000 0.512 112 P HA 0.183 nan 4.420 nan 0.000 0.282 112 P C -1.246 175.778 177.300 -0.460 0.000 1.274 112 P CA 0.024 62.949 63.100 -0.291 0.000 0.770 112 P CB 0.281 31.897 31.700 -0.140 0.000 0.867 113 F N 0.539 120.522 119.950 0.055 0.000 2.508 113 F HA 0.394 4.921 4.527 -0.000 0.000 0.325 113 F C 1.130 176.967 175.800 0.062 0.000 1.090 113 F CA -0.656 57.303 58.000 -0.068 0.000 0.945 113 F CB 1.257 40.019 39.000 -0.396 0.000 1.156 113 F HN 0.185 nan 8.300 nan 0.000 0.463 114 S N 1.777 117.622 115.700 0.243 0.000 2.589 114 S HA 0.074 4.544 4.470 -0.000 0.000 0.265 114 S C 0.857 175.691 174.600 0.391 0.000 1.342 114 S CA -0.413 57.943 58.200 0.261 0.000 1.005 114 S CB 0.319 63.621 63.200 0.170 0.000 0.909 114 S HN 0.609 nan 8.310 nan 0.000 0.555 115 F N 0.920 121.021 119.950 0.252 0.000 2.216 115 F HA -0.010 4.517 4.527 -0.000 0.000 0.300 115 F C 2.339 178.272 175.800 0.222 0.000 1.085 115 F CA 1.854 60.015 58.000 0.269 0.000 1.326 115 F CB -0.528 38.562 39.000 0.150 0.000 1.027 115 F HN 0.926 nan 8.300 nan 0.000 0.497 116 E N 0.145 120.380 120.200 0.057 0.000 2.077 116 E HA -0.233 4.117 4.350 -0.000 0.000 0.193 116 E C 2.034 178.584 176.600 -0.083 0.000 0.989 116 E CA 1.574 57.931 56.400 -0.073 0.000 0.800 116 E CB -0.140 29.575 29.700 0.025 0.000 0.746 116 E HN 0.587 nan 8.360 nan 0.000 0.452 117 E N -0.536 119.648 120.200 -0.028 0.000 2.153 117 E HA -0.186 4.164 4.350 -0.000 0.000 0.194 117 E C 2.147 178.643 176.600 -0.172 0.000 0.988 117 E CA 0.737 57.079 56.400 -0.097 0.000 0.811 117 E CB -0.100 29.557 29.700 -0.071 0.000 0.746 117 E HN 0.400 nan 8.360 nan 0.000 0.466 118 H N -0.077 118.956 119.070 -0.062 0.000 2.353 118 H HA -0.090 4.465 4.556 -0.000 0.000 0.300 118 H C 2.349 177.703 175.328 0.043 0.000 1.090 118 H CA 1.227 57.264 56.048 -0.018 0.000 1.327 118 H CB -0.273 29.550 29.762 0.102 0.000 1.383 118 H HN 0.284 nan 8.280 nan 0.000 0.508 119 C N 0.784 120.050 119.300 -0.057 0.000 2.432 119 C HA -0.104 4.355 4.460 -0.000 0.000 0.277 119 C C 2.429 177.439 174.990 0.034 0.000 1.249 119 C CA 0.681 59.665 59.018 -0.056 0.000 1.725 119 C CB -0.555 27.015 27.740 -0.283 0.000 2.028 119 C HN 0.541 nan 8.230 nan 0.000 0.477 120 D N -0.613 119.773 120.400 -0.023 0.000 2.178 120 D HA -0.130 4.510 4.640 -0.000 0.000 0.201 120 D C 1.749 178.037 176.300 -0.019 0.000 0.980 120 D CA 1.393 55.378 54.000 -0.024 0.000 0.842 120 D CB -0.561 40.210 40.800 -0.048 0.000 0.948 120 D HN 0.672 nan 8.370 nan 0.000 0.472 121 H N -0.552 118.430 119.070 -0.146 0.000 2.321 121 H HA -0.153 4.403 4.556 -0.000 0.000 0.300 121 H C 1.719 176.927 175.328 -0.199 0.000 1.087 121 H CA 1.673 57.580 56.048 -0.236 0.000 1.319 121 H CB -0.322 29.217 29.762 -0.371 0.000 1.379 121 H HN 0.110 nan 8.280 nan 0.000 0.501 122 Y N 0.628 120.913 120.300 -0.026 0.000 2.181 122 Y HA -0.136 4.413 4.550 -0.000 0.000 0.288 122 Y C 2.781 178.625 175.900 -0.093 0.000 1.146 122 Y CA 1.608 59.669 58.100 -0.064 0.000 1.164 122 Y CB -0.185 38.288 38.460 0.023 0.000 0.982 122 Y HN 0.159 nan 8.280 nan 0.000 0.515 123 R N -0.387 120.159 120.500 0.076 0.000 2.083 123 R HA -0.183 4.157 4.340 -0.000 0.000 0.237 123 R C 2.512 178.789 176.300 -0.038 0.000 1.137 123 R CA 1.251 57.361 56.100 0.016 0.000 0.951 123 R CB -0.738 29.564 30.300 0.002 0.000 0.851 123 R HN 0.330 nan 8.270 nan 0.000 0.434 124 A N 1.239 124.008 122.820 -0.086 0.000 1.902 124 A HA -0.141 4.179 4.320 -0.000 0.000 0.217 124 A C 2.154 179.656 177.584 -0.137 0.000 1.181 124 A CA 1.280 53.248 52.037 -0.115 0.000 0.623 124 A CB -0.467 18.446 19.000 -0.144 0.000 0.818 124 A HN 0.199 nan 8.150 nan 0.000 0.443 125 I N -0.569 119.886 120.570 -0.191 0.000 2.353 125 I HA -0.196 3.974 4.170 -0.000 0.000 0.248 125 I C 2.201 178.264 176.117 -0.090 0.000 1.119 125 I CA 0.984 62.176 61.300 -0.180 0.000 1.417 125 I CB -0.280 37.564 38.000 -0.259 0.000 1.078 125 I HN 0.282 nan 8.210 nan 0.000 0.421 126 I N 0.760 121.305 120.570 -0.041 0.000 2.286 126 I HA -0.301 3.869 4.170 -0.000 0.000 0.248 126 I C 2.256 178.357 176.117 -0.026 0.000 1.115 126 I CA 1.395 62.689 61.300 -0.010 0.000 1.392 126 I CB -0.379 37.632 38.000 0.019 0.000 1.065 126 I HN 0.271 nan 8.210 nan 0.000 0.418 127 D N 0.780 121.157 120.400 -0.039 0.000 2.092 127 D HA -0.172 4.468 4.640 -0.000 0.000 0.193 127 D C 2.207 178.478 176.300 -0.048 0.000 0.994 127 D CA 1.667 55.644 54.000 -0.040 0.000 0.828 127 D CB 0.038 40.811 40.800 -0.045 0.000 0.963 127 D HN 0.091 nan 8.370 nan 0.000 0.450 128 S N -0.447 115.213 115.700 -0.066 0.000 2.447 128 S HA -0.022 4.447 4.470 -0.000 0.000 0.233 128 S C 1.918 176.477 174.600 -0.069 0.000 1.006 128 S CA 0.763 58.919 58.200 -0.073 0.000 0.957 128 S CB -0.202 62.941 63.200 -0.094 0.000 0.773 128 S HN 0.457 nan 8.310 nan 0.000 0.507 129 A N 1.190 123.975 122.820 -0.058 0.000 2.119 129 A HA 0.040 4.360 4.320 -0.000 0.000 0.217 129 A C 0.932 178.499 177.584 -0.029 0.000 1.153 129 A CA 0.849 52.859 52.037 -0.045 0.000 0.692 129 A CB -0.473 18.511 19.000 -0.028 0.000 0.799 129 A HN 0.392 nan 8.150 nan 0.000 0.458 130 D N -2.855 117.528 120.400 -0.028 0.000 2.686 130 D HA -0.120 4.520 4.640 -0.000 0.000 0.235 130 D C 0.969 177.265 176.300 -0.007 0.000 1.160 130 D CA 1.935 55.923 54.000 -0.020 0.000 0.645 130 D CB -1.392 39.392 40.800 -0.026 0.000 1.039 130 D HN 1.253 nan 8.370 nan 0.000 0.423 131 G N -1.465 107.335 108.800 -0.000 0.000 2.307 131 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.210 131 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.210 131 G C 0.442 175.354 174.900 0.020 0.000 1.005 131 G CA -0.065 45.041 45.100 0.009 0.000 0.634 131 G HN 0.515 nan 8.290 nan 0.000 0.496 132 L N 3.721 124.958 121.223 0.023 0.000 2.455 132 L HA 0.329 4.669 4.340 -0.000 0.000 0.272 132 L C -1.184 175.711 176.870 0.043 0.000 1.174 132 L CA -1.540 53.324 54.840 0.040 0.000 0.869 132 L CB 0.296 42.384 42.059 0.048 0.000 1.130 132 L HN 0.132 nan 8.230 nan 0.000 0.474 133 P HA 0.049 nan 4.420 nan 0.000 0.269 133 P C -0.773 176.571 177.300 0.074 0.000 1.215 133 P CA -0.486 62.648 63.100 0.057 0.000 0.780 133 P CB 1.038 32.775 31.700 0.062 0.000 0.898 134 M N 2.938 122.583 119.600 0.074 0.000 2.336 134 M HA 0.315 4.795 4.480 -0.000 0.000 0.342 134 M C -1.459 174.913 176.300 0.121 0.000 1.128 134 M CA -0.578 54.784 55.300 0.104 0.000 1.016 134 M CB 1.191 33.858 32.600 0.111 0.000 1.665 134 M HN -0.000 nan 8.290 nan 0.000 0.445 135 V N 6.248 126.270 119.914 0.180 0.000 2.311 135 V HA 0.338 4.458 4.120 -0.000 0.000 0.275 135 V C -0.305 175.933 176.094 0.241 0.000 1.022 135 V CA -0.889 61.537 62.300 0.211 0.000 0.830 135 V CB 0.834 32.828 31.823 0.285 0.000 1.012 135 V HN 0.745 nan 8.190 nan 0.000 0.452 136 V N 5.475 125.468 119.914 0.132 0.000 2.673 136 V HA 0.036 4.156 4.120 -0.000 0.000 0.303 136 V C -0.195 176.073 176.094 0.290 0.000 1.046 136 V CA 0.063 62.426 62.300 0.105 0.000 1.126 136 V CB 0.491 32.219 31.823 -0.159 0.000 0.934 136 V HN 0.718 nan 8.190 nan 0.000 0.487 137 Y N 6.148 126.607 120.300 0.266 0.000 2.464 137 Y HA 0.352 4.902 4.550 -0.000 0.000 0.326 137 Y C 0.090 176.099 175.900 0.181 0.000 0.969 137 Y CA -1.759 56.478 58.100 0.228 0.000 1.270 137 Y CB 0.902 39.565 38.460 0.339 0.000 1.103 137 Y HN 0.759 nan 8.280 nan 0.000 0.491 138 N N 7.132 126.049 118.700 0.361 0.000 2.457 138 N HA 0.381 5.121 4.740 -0.000 0.000 0.250 138 N C -1.251 174.306 175.510 0.079 0.000 0.982 138 N CA -0.155 52.983 53.050 0.146 0.000 0.941 138 N CB 0.625 39.174 38.487 0.103 0.000 1.120 138 N HN 0.785 nan 8.380 nan 0.000 0.505 139 I N 6.597 127.130 120.570 -0.061 0.000 2.834 139 I HA 0.286 4.456 4.170 -0.000 0.000 0.276 139 I C -1.944 174.121 176.117 -0.085 0.000 1.522 139 I CA -1.886 59.358 61.300 -0.094 0.000 0.858 139 I CB 1.397 39.276 38.000 -0.201 0.000 1.585 139 I HN 0.458 nan 8.210 nan 0.000 0.574 140 P HA -0.230 nan 4.420 nan 0.000 0.217 140 P C 1.415 178.703 177.300 -0.020 0.000 1.148 140 P CA 1.873 64.963 63.100 -0.016 0.000 0.828 140 P CB 0.240 31.946 31.700 0.010 0.000 0.783 141 A N 0.148 122.974 122.820 0.010 0.000 1.892 141 A HA -0.159 4.160 4.320 -0.000 0.000 0.218 141 A C 2.419 179.975 177.584 -0.047 0.000 1.188 141 A CA 1.821 53.865 52.037 0.012 0.000 0.631 141 A CB -1.410 17.645 19.000 0.092 0.000 0.822 141 A HN 0.206 nan 8.150 nan 0.000 0.447 142 L N -0.710 120.455 121.223 -0.096 0.000 2.357 142 L HA -0.002 4.338 4.340 -0.000 0.000 0.211 142 L C 2.771 179.484 176.870 -0.262 0.000 1.075 142 L CA 1.085 55.821 54.840 -0.174 0.000 0.830 142 L CB -0.246 41.695 42.059 -0.197 0.000 0.996 142 L HN 0.554 nan 8.230 nan 0.000 0.467 143 S N -0.390 115.174 115.700 -0.227 0.000 2.425 143 S HA 0.064 4.534 4.470 -0.000 0.000 0.225 143 S C 1.734 176.305 174.600 -0.048 0.000 1.024 143 S CA 0.755 58.844 58.200 -0.184 0.000 0.951 143 S CB 0.272 63.411 63.200 -0.101 0.000 0.796 143 S HN 0.492 nan 8.310 nan 0.000 0.498 144 G N 0.334 109.105 108.800 -0.048 0.000 2.179 144 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.260 144 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.260 144 G C 0.080 174.986 174.900 0.009 0.000 0.977 144 G CA 0.169 45.256 45.100 -0.022 0.000 0.641 144 G HN 0.816 nan 8.290 nan 0.000 0.533 145 V N 1.670 121.599 119.914 0.026 0.000 2.408 145 V HA 0.369 4.489 4.120 -0.000 0.000 0.267 145 V C 0.523 176.616 176.094 -0.000 0.000 1.047 145 V CA -0.001 62.319 62.300 0.033 0.000 0.937 145 V CB 1.227 33.071 31.823 0.036 0.000 0.999 145 V HN 0.302 nan 8.190 nan 0.000 0.472 146 K N 6.469 126.868 120.400 -0.001 0.000 2.281 146 K HA 0.584 4.904 4.320 -0.000 0.000 0.272 146 K C -0.961 175.622 176.600 -0.029 0.000 1.048 146 K CA -0.355 55.926 56.287 -0.011 0.000 0.898 146 K CB 1.350 33.846 32.500 -0.007 0.000 1.128 146 K HN 0.523 nan 8.250 nan 0.000 0.460 147 L N 2.477 123.676 121.223 -0.040 0.000 2.322 147 L HA 0.334 4.674 4.340 -0.000 0.000 0.279 147 L C 0.978 177.793 176.870 -0.091 0.000 1.036 147 L CA -0.782 54.011 54.840 -0.078 0.000 0.807 147 L CB 1.537 43.559 42.059 -0.060 0.000 1.226 147 L HN 0.680 nan 8.230 nan 0.000 0.433 148 T N -1.111 113.358 114.554 -0.142 0.000 2.788 148 T HA 0.158 4.508 4.350 -0.000 0.000 0.280 148 T C 0.891 175.516 174.700 -0.126 0.000 0.984 148 T CA -0.655 61.370 62.100 -0.125 0.000 0.972 148 T CB 1.066 69.848 68.868 -0.143 0.000 1.039 148 T HN 0.460 nan 8.240 nan 0.000 0.530 149 L N 0.529 121.689 121.223 -0.105 0.000 2.056 149 L HA 0.014 4.354 4.340 -0.000 0.000 0.207 149 L C 1.976 178.799 176.870 -0.078 0.000 1.078 149 L CA 1.899 56.685 54.840 -0.089 0.000 0.749 149 L CB -1.150 40.847 42.059 -0.103 0.000 0.901 149 L HN 0.692 nan 8.230 nan 0.000 0.433 150 D N -0.758 119.582 120.400 -0.099 0.000 2.178 150 D HA -0.203 4.437 4.640 -0.000 0.000 0.201 150 D C 2.149 178.368 176.300 -0.135 0.000 0.980 150 D CA 1.228 55.175 54.000 -0.087 0.000 0.842 150 D CB -0.063 40.683 40.800 -0.090 0.000 0.948 150 D HN 0.566 nan 8.370 nan 0.000 0.472 151 Q N -0.029 119.591 119.800 -0.301 0.000 2.123 151 Q HA -0.006 4.334 4.340 -0.000 0.000 0.199 151 Q C 2.442 178.376 176.000 -0.110 0.000 0.966 151 Q CA 0.565 56.009 55.803 -0.598 0.000 0.845 151 Q CB 0.133 28.241 28.738 -1.050 0.000 0.907 151 Q HN 0.335 nan 8.270 nan 0.000 0.439 152 I N 1.123 121.654 120.570 -0.066 0.000 2.315 152 I HA -0.252 3.918 4.170 -0.000 0.000 0.248 152 I C 1.784 177.922 176.117 0.034 0.000 1.117 152 I CA 0.639 61.944 61.300 0.008 0.000 1.404 152 I CB -0.259 37.736 38.000 -0.009 0.000 1.071 152 I HN 0.222 nan 8.210 nan 0.000 0.419 153 N N 0.426 119.169 118.700 0.072 0.000 2.120 153 N HA -0.135 4.605 4.740 -0.000 0.000 0.188 153 N C 1.866 177.445 175.510 0.115 0.000 1.024 153 N CA 1.747 54.897 53.050 0.166 0.000 0.852 153 N CB -0.566 38.035 38.487 0.190 0.000 1.003 153 N HN 0.283 nan 8.380 nan 0.000 0.424 154 T N 2.188 116.825 114.554 0.138 0.000 2.746 154 T HA -0.008 4.342 4.350 -0.000 0.000 0.267 154 T C 2.154 176.935 174.700 0.134 0.000 1.039 154 T CA 0.628 62.837 62.100 0.182 0.000 1.142 154 T CB -0.206 68.870 68.868 0.347 0.000 0.866 154 T HN 0.136 nan 8.240 nan 0.000 0.444 155 L N 1.353 122.665 121.223 0.149 0.000 2.017 155 L HA -0.079 4.261 4.340 -0.000 0.000 0.208 155 L C 2.732 179.538 176.870 -0.106 0.000 1.073 155 L CA 1.150 55.986 54.840 -0.008 0.000 0.745 155 L CB -0.762 41.274 42.059 -0.038 0.000 0.894 155 L HN 0.263 nan 8.230 nan 0.000 0.432 156 V N -3.645 116.196 119.914 -0.121 0.000 3.078 156 V HA -0.111 4.009 4.120 -0.000 0.000 0.265 156 V C 1.976 177.971 176.094 -0.164 0.000 1.122 156 V CA 1.685 63.864 62.300 -0.202 0.000 1.141 156 V CB -1.222 30.371 31.823 -0.383 0.000 0.735 156 V HN 0.602 nan 8.190 nan 0.000 0.498 157 T N -2.417 112.090 114.554 -0.078 0.000 3.069 157 T HA 0.391 4.741 4.350 -0.000 0.000 0.252 157 T C 0.535 175.231 174.700 -0.006 0.000 1.053 157 T CA -0.297 61.792 62.100 -0.019 0.000 0.964 157 T CB -0.380 68.516 68.868 0.048 0.000 1.005 157 T HN 0.399 nan 8.240 nan 0.000 0.532 158 L N 2.280 123.490 121.223 -0.022 0.000 2.485 158 L HA 0.263 4.603 4.340 -0.000 0.000 0.275 158 L C -2.175 174.691 176.870 -0.007 0.000 1.207 158 L CA -1.960 52.873 54.840 -0.012 0.000 0.855 158 L CB 0.031 42.075 42.059 -0.025 0.000 1.114 158 L HN -0.012 nan 8.230 nan 0.000 0.485 159 P HA 0.042 nan 4.420 nan 0.000 0.263 159 P C 0.652 177.955 177.300 0.006 0.000 1.195 159 P CA 0.754 63.857 63.100 0.005 0.000 0.762 159 P CB 0.701 32.405 31.700 0.007 0.000 0.799 160 G N 1.514 110.318 108.800 0.007 0.000 2.195 160 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.224 160 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.224 160 G C 0.043 174.953 174.900 0.015 0.000 0.990 160 G CA -0.305 44.803 45.100 0.013 0.000 0.639 160 G HN 0.515 nan 8.290 nan 0.000 0.514 161 V N 1.231 121.145 119.914 0.000 0.000 2.488 161 V HA 0.600 4.720 4.120 -0.000 0.000 0.277 161 V C 1.404 177.493 176.094 -0.009 0.000 1.046 161 V CA 0.988 63.283 62.300 -0.009 0.000 0.986 161 V CB 1.433 33.224 31.823 -0.054 0.000 0.989 161 V HN 0.708 nan 8.190 nan 0.000 0.475 162 G N 2.841 111.648 108.800 0.012 0.000 3.274 162 G HA2 0.661 4.621 3.960 -0.000 0.000 0.250 162 G HA3 0.661 4.621 3.960 -0.000 0.000 0.250 162 G C 0.105 175.004 174.900 -0.002 0.000 1.024 162 G CA 0.683 45.788 45.100 0.009 0.000 0.840 162 G HN 1.100 nan 8.290 nan 0.000 0.522 163 A N -0.608 122.214 122.820 0.004 0.000 2.567 163 A HA 0.661 4.981 4.320 -0.000 0.000 0.291 163 A C -2.435 175.160 177.584 0.018 0.000 1.048 163 A CA -0.594 51.434 52.037 -0.016 0.000 0.661 163 A CB 1.122 20.154 19.000 0.053 0.000 1.288 163 A HN 0.809 nan 8.150 nan 0.000 0.424 164 L N 0.383 121.601 121.223 -0.008 0.000 2.409 164 L HA 0.685 5.025 4.340 -0.000 0.000 0.272 164 L C -0.372 176.581 176.870 0.139 0.000 0.980 164 L CA -0.263 54.605 54.840 0.046 0.000 0.826 164 L CB 1.742 43.788 42.059 -0.022 0.000 1.268 164 L HN 0.682 nan 8.230 nan 0.000 0.407 165 K N 3.716 124.216 120.400 0.166 0.000 2.268 165 K HA 0.293 4.613 4.320 -0.000 0.000 0.276 165 K C -0.729 175.922 176.600 0.085 0.000 1.080 165 K CA -0.484 55.859 56.287 0.094 0.000 0.910 165 K CB 0.831 33.196 32.500 -0.225 0.000 1.163 165 K HN 0.704 nan 8.250 nan 0.000 0.465 166 Q N 3.082 122.920 119.800 0.062 0.000 2.571 166 Q HA 0.124 4.464 4.340 -0.000 0.000 0.222 166 Q C -1.127 174.871 176.000 -0.003 0.000 1.167 166 Q CA -0.026 55.806 55.803 0.048 0.000 0.966 166 Q CB 0.725 29.488 28.738 0.043 0.000 1.274 166 Q HN 0.397 nan 8.270 nan 0.000 0.552 167 T N 2.292 116.823 114.554 -0.038 0.000 3.579 167 T HA 0.374 4.724 4.350 -0.000 0.000 0.328 167 T C -0.785 173.801 174.700 -0.190 0.000 1.481 167 T CA -0.151 61.781 62.100 -0.280 0.000 1.144 167 T CB -0.166 68.536 68.868 -0.276 0.000 1.205 167 T HN 0.408 nan 8.240 nan 0.000 0.812 168 S N 0.601 116.341 115.700 0.066 0.000 2.536 168 S HA 0.601 5.071 4.470 -0.000 0.000 0.271 168 S C 0.994 175.845 174.600 0.419 0.000 1.134 168 S CA -0.556 57.835 58.200 0.317 0.000 0.897 168 S CB 1.487 64.778 63.200 0.152 0.000 1.094 168 S HN 0.474 nan 8.310 nan 0.000 0.473 169 G N 1.429 110.424 108.800 0.325 0.000 3.141 169 G HA2 0.122 4.082 3.960 -0.000 0.000 0.218 169 G HA3 0.122 4.082 3.960 -0.000 0.000 0.218 169 G C 0.054 175.016 174.900 0.104 0.000 1.170 169 G CA -0.115 45.073 45.100 0.147 0.000 0.769 169 G HN 0.675 nan 8.290 nan 0.000 0.546 170 D N 1.113 121.581 120.400 0.113 0.000 2.402 170 D HA 0.132 4.772 4.640 -0.000 0.000 0.235 170 D C 1.418 177.780 176.300 0.103 0.000 1.226 170 D CA -0.347 53.712 54.000 0.098 0.000 0.918 170 D CB 0.418 41.268 40.800 0.082 0.000 1.043 170 D HN 0.069 nan 8.370 nan 0.000 0.506 171 L N 3.539 124.828 121.223 0.109 0.000 2.599 171 L HA -0.079 4.261 4.340 -0.000 0.000 0.230 171 L C 1.496 178.458 176.870 0.153 0.000 1.141 171 L CA 0.133 55.036 54.840 0.105 0.000 0.877 171 L CB -0.334 41.775 42.059 0.083 0.000 1.009 171 L HN 0.450 nan 8.230 nan 0.000 0.447 172 Y N 1.217 121.527 120.300 0.018 0.000 2.243 172 Y HA -0.204 4.346 4.550 -0.000 0.000 0.293 172 Y C 2.558 178.466 175.900 0.012 0.000 1.124 172 Y CA 1.477 59.584 58.100 0.011 0.000 1.159 172 Y CB -0.327 38.138 38.460 0.008 0.000 1.008 172 Y HN 0.177 nan 8.280 nan 0.000 0.527 173 Q N -0.525 119.226 119.800 -0.081 0.000 2.167 173 Q HA -0.200 4.140 4.340 -0.000 0.000 0.202 173 Q C 2.219 178.175 176.000 -0.073 0.000 0.970 173 Q CA 1.666 57.359 55.803 -0.183 0.000 0.855 173 Q CB -0.152 28.523 28.738 -0.104 0.000 0.911 173 Q HN 0.520 nan 8.270 nan 0.000 0.438 174 M N 0.860 120.461 119.600 0.000 0.000 2.080 174 M HA -0.194 4.286 4.480 -0.000 0.000 0.260 174 M C 1.898 178.203 176.300 0.009 0.000 1.068 174 M CA 1.774 57.083 55.300 0.016 0.000 1.109 174 M CB -0.284 32.338 32.600 0.037 0.000 1.342 174 M HN 0.181 nan 8.290 nan 0.000 0.405 175 E N -0.214 120.001 120.200 0.026 0.000 2.106 175 E HA -0.224 4.126 4.350 -0.000 0.000 0.192 175 E C 1.912 178.511 176.600 -0.001 0.000 0.984 175 E CA 1.535 57.955 56.400 0.032 0.000 0.806 175 E CB -0.208 29.545 29.700 0.089 0.000 0.750 175 E HN 0.740 nan 8.360 nan 0.000 0.458 176 Q N -0.033 119.731 119.800 -0.060 0.000 2.119 176 Q HA -0.074 4.266 4.340 -0.000 0.000 0.201 176 Q C 2.442 178.404 176.000 -0.064 0.000 0.972 176 Q CA 1.235 56.975 55.803 -0.105 0.000 0.847 176 Q CB 0.000 28.588 28.738 -0.250 0.000 0.903 176 Q HN 0.351 nan 8.270 nan 0.000 0.433 177 I N 0.304 120.860 120.570 -0.023 0.000 2.202 177 I HA -0.268 3.902 4.170 -0.000 0.000 0.242 177 I C 2.523 178.693 176.117 0.088 0.000 1.091 177 I CA 0.932 62.275 61.300 0.071 0.000 1.368 177 I CB -0.147 37.892 38.000 0.065 0.000 1.058 177 I HN 0.103 nan 8.210 nan 0.000 0.410 178 R N 1.596 122.116 120.500 0.033 0.000 2.081 178 R HA -0.198 4.142 4.340 -0.000 0.000 0.235 178 R C 2.297 178.594 176.300 -0.005 0.000 1.131 178 R CA 1.728 57.842 56.100 0.022 0.000 0.960 178 R CB -0.601 29.701 30.300 0.004 0.000 0.856 178 R HN 0.207 nan 8.270 nan 0.000 0.436 179 R N -0.147 120.337 120.500 -0.027 0.000 2.096 179 R HA -0.140 4.200 4.340 -0.000 0.000 0.235 179 R C 1.911 178.147 176.300 -0.107 0.000 1.127 179 R CA 1.913 57.984 56.100 -0.048 0.000 0.968 179 R CB -0.263 30.015 30.300 -0.036 0.000 0.861 179 R HN 0.285 nan 8.270 nan 0.000 0.440 180 E N -0.233 119.854 120.200 -0.189 0.000 2.158 180 E HA -0.096 4.253 4.350 -0.000 0.000 0.191 180 E C -0.324 175.913 176.600 -0.606 0.000 0.982 180 E CA 1.028 57.176 56.400 -0.420 0.000 0.823 180 E CB 0.315 29.675 29.700 -0.567 0.000 0.766 180 E HN 0.462 nan 8.360 nan 0.000 0.468 181 H N -0.762 118.293 119.070 -0.025 0.000 2.541 181 H HA 0.215 4.771 4.556 -0.000 0.000 0.246 181 H C -2.087 173.225 175.328 -0.027 0.000 1.341 181 H CA -1.891 54.142 56.048 -0.024 0.000 1.469 181 H CB 1.316 31.061 29.762 -0.028 0.000 1.472 181 H HN 0.105 nan 8.280 nan 0.000 0.503 182 P HA -0.133 nan 4.420 nan 0.000 0.219 182 P C 0.796 178.107 177.300 0.019 0.000 1.146 182 P CA 1.251 64.362 63.100 0.018 0.000 0.808 182 P CB 0.504 32.206 31.700 0.002 0.000 0.779 183 D N -1.881 118.538 120.400 0.031 0.000 2.369 183 D HA 0.076 4.716 4.640 -0.000 0.000 0.211 183 D C 0.570 176.868 176.300 -0.004 0.000 1.077 183 D CA -0.174 53.833 54.000 0.012 0.000 0.842 183 D CB -0.179 40.629 40.800 0.014 0.000 0.947 183 D HN 0.108 nan 8.370 nan 0.000 0.509 184 L N 1.723 122.950 121.223 0.006 0.000 2.455 184 L HA 0.042 4.382 4.340 -0.000 0.000 0.272 184 L C -0.215 176.597 176.870 -0.097 0.000 1.174 184 L CA -0.048 54.765 54.840 -0.045 0.000 0.869 184 L CB 0.888 42.917 42.059 -0.049 0.000 1.130 184 L HN -0.280 nan 8.230 nan 0.000 0.474 185 V N 6.853 126.679 119.914 -0.147 0.000 2.479 185 V HA 0.118 4.238 4.120 -0.000 0.000 0.281 185 V C 0.033 175.900 176.094 -0.378 0.000 1.031 185 V CA -0.141 61.995 62.300 -0.273 0.000 1.038 185 V CB 0.760 32.404 31.823 -0.298 0.000 0.981 185 V HN 0.593 nan 8.190 nan 0.000 0.478 186 L N 7.723 128.721 121.223 -0.374 0.000 2.377 186 L HA 0.524 4.864 4.340 -0.000 0.000 0.270 186 L C -0.962 175.757 176.870 -0.253 0.000 0.991 186 L CA -0.275 54.403 54.840 -0.271 0.000 0.851 186 L CB 1.099 43.086 42.059 -0.119 0.000 1.218 186 L HN 0.506 nan 8.230 nan 0.000 0.420 187 Y N 2.961 123.249 120.300 -0.020 0.000 2.365 187 Y HA 0.309 4.859 4.550 -0.000 0.000 0.340 187 Y C 0.775 176.664 175.900 -0.018 0.000 1.016 187 Y CA -0.372 57.716 58.100 -0.019 0.000 1.196 187 Y CB 0.514 38.923 38.460 -0.085 0.000 1.167 187 Y HN 0.651 nan 8.280 nan 0.000 0.509 188 N N 1.535 120.348 118.700 0.189 0.000 2.475 188 N HA 0.158 4.898 4.740 -0.000 0.000 0.267 188 N C 0.998 176.581 175.510 0.122 0.000 1.169 188 N CA 0.435 53.572 53.050 0.145 0.000 0.947 188 N CB 0.867 39.450 38.487 0.161 0.000 1.061 188 N HN 0.875 nan 8.380 nan 0.000 0.466 189 G N 2.170 110.975 108.800 0.009 0.000 2.744 189 G HA2 -0.036 3.924 3.960 -0.000 0.000 0.211 189 G HA3 -0.036 3.924 3.960 -0.000 0.000 0.211 189 G C -0.432 174.327 174.900 -0.234 0.000 1.146 189 G CA 0.185 45.181 45.100 -0.173 0.000 0.787 189 G HN 0.539 nan 8.290 nan 0.000 0.534 190 Y N 1.933 122.278 120.300 0.074 0.000 2.434 190 Y HA 0.295 4.845 4.550 -0.000 0.000 0.341 190 Y C 0.722 176.732 175.900 0.183 0.000 0.965 190 Y CA -1.738 56.415 58.100 0.089 0.000 1.205 190 Y CB 1.298 39.809 38.460 0.085 0.000 1.121 190 Y HN -0.011 nan 8.280 nan 0.000 0.507 191 D N 1.019 121.622 120.400 0.338 0.000 2.133 191 D HA -0.245 4.394 4.640 -0.000 0.000 0.192 191 D C 1.811 178.385 176.300 0.457 0.000 1.001 191 D CA 1.782 55.998 54.000 0.361 0.000 0.844 191 D CB 0.062 41.069 40.800 0.346 0.000 0.944 191 D HN 0.695 nan 8.370 nan 0.000 0.447 192 E N 1.108 121.547 120.200 0.398 0.000 2.455 192 E HA -0.164 4.186 4.350 -0.000 0.000 0.202 192 E C 1.784 178.535 176.600 0.251 0.000 1.045 192 E CA 0.653 57.230 56.400 0.295 0.000 0.872 192 E CB -0.513 29.324 29.700 0.229 0.000 0.792 192 E HN 0.598 nan 8.360 nan 0.000 0.542 193 I N -4.781 115.966 120.570 0.295 0.000 4.102 193 I HA 0.275 4.445 4.170 -0.000 0.000 0.325 193 I C 1.377 177.657 176.117 0.271 0.000 1.471 193 I CA -0.742 60.697 61.300 0.232 0.000 1.133 193 I CB -0.234 37.869 38.000 0.171 0.000 1.184 193 I HN -0.252 nan 8.210 nan 0.000 0.451 194 F N 3.311 123.390 119.950 0.215 0.000 2.039 194 F HA -0.392 4.135 4.527 -0.000 0.000 0.296 194 F C 2.557 178.449 175.800 0.154 0.000 1.119 194 F CA 2.832 60.960 58.000 0.214 0.000 1.211 194 F CB -0.459 38.748 39.000 0.345 0.000 0.956 194 F HN 0.242 nan 8.300 nan 0.000 0.496 195 A N -0.635 122.305 122.820 0.199 0.000 1.884 195 A HA -0.268 4.052 4.320 -0.000 0.000 0.219 195 A C 2.352 179.920 177.584 -0.027 0.000 1.197 195 A CA 2.656 54.719 52.037 0.043 0.000 0.637 195 A CB -1.475 17.593 19.000 0.113 0.000 0.827 195 A HN 0.501 nan 8.150 nan 0.000 0.450 196 S N -0.626 115.091 115.700 0.028 0.000 2.402 196 S HA -0.016 4.454 4.470 -0.000 0.000 0.229 196 S C 2.008 176.604 174.600 -0.006 0.000 1.021 196 S CA 0.959 59.170 58.200 0.018 0.000 0.974 196 S CB -0.566 62.661 63.200 0.046 0.000 0.800 196 S HN 0.810 nan 8.310 nan 0.000 0.484 197 G N 1.811 110.600 108.800 -0.019 0.000 2.418 197 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.217 197 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.217 197 G C 1.308 176.144 174.900 -0.107 0.000 1.158 197 G CA 0.482 45.560 45.100 -0.035 0.000 0.771 197 G HN 0.428 nan 8.290 nan 0.000 0.545 198 L N -0.362 120.728 121.223 -0.222 0.000 2.056 198 L HA -0.007 4.333 4.340 -0.000 0.000 0.207 198 L C 2.695 179.501 176.870 -0.106 0.000 1.078 198 L CA 0.509 55.220 54.840 -0.215 0.000 0.749 198 L CB -0.482 41.387 42.059 -0.316 0.000 0.901 198 L HN 0.213 nan 8.230 nan 0.000 0.433 199 L N 0.410 121.587 121.223 -0.078 0.000 2.127 199 L HA -0.149 4.191 4.340 -0.000 0.000 0.211 199 L C 2.476 179.334 176.870 -0.020 0.000 1.089 199 L CA 1.875 56.692 54.840 -0.037 0.000 0.757 199 L CB -0.559 41.488 42.059 -0.020 0.000 0.899 199 L HN 0.151 nan 8.230 nan 0.000 0.434 200 A N -1.767 121.043 122.820 -0.015 0.000 2.119 200 A HA 0.400 4.719 4.320 -0.000 0.000 0.216 200 A C 1.826 179.410 177.584 0.001 0.000 1.152 200 A CA 0.944 52.986 52.037 0.007 0.000 0.708 200 A CB -0.383 18.633 19.000 0.026 0.000 0.805 200 A HN 0.663 nan 8.150 nan 0.000 0.460 201 G N -2.760 106.027 108.800 -0.021 0.000 2.935 201 G HA2 0.304 4.264 3.960 -0.000 0.000 0.213 201 G HA3 0.304 4.264 3.960 -0.000 0.000 0.213 201 G C 0.359 175.236 174.900 -0.039 0.000 0.984 201 G CA 0.048 45.135 45.100 -0.022 0.000 0.790 201 G HN 1.191 nan 8.290 nan 0.000 0.538 202 A N 1.221 124.008 122.820 -0.055 0.000 2.462 202 A HA 0.519 4.839 4.320 -0.000 0.000 0.243 202 A C 0.882 178.415 177.584 -0.084 0.000 1.076 202 A CA 0.921 52.917 52.037 -0.069 0.000 0.773 202 A CB 0.289 19.247 19.000 -0.070 0.000 1.010 202 A HN 0.620 nan 8.150 nan 0.000 0.493 203 D N 0.450 120.802 120.400 -0.080 0.000 2.501 203 D HA 0.443 5.083 4.640 -0.000 0.000 0.226 203 D C 0.389 176.682 176.300 -0.011 0.000 1.198 203 D CA 0.527 54.492 54.000 -0.058 0.000 0.830 203 D CB 0.023 40.786 40.800 -0.061 0.000 1.014 203 D HN 0.898 nan 8.370 nan 0.000 0.496 204 G N -1.822 106.996 108.800 0.029 0.000 2.325 204 G HA2 0.558 4.518 3.960 -0.000 0.000 0.295 204 G HA3 0.558 4.518 3.960 -0.000 0.000 0.295 204 G C -1.060 174.067 174.900 0.379 0.000 1.274 204 G CA -0.338 44.894 45.100 0.219 0.000 0.857 204 G HN 0.615 nan 8.290 nan 0.000 0.499 205 G N -1.320 107.828 108.800 0.581 0.000 2.601 205 G HA2 0.623 4.583 3.960 -0.000 0.000 0.291 205 G HA3 0.623 4.583 3.960 -0.000 0.000 0.291 205 G C -1.827 173.241 174.900 0.281 0.000 1.456 205 G CA -0.593 44.832 45.100 0.542 0.000 0.804 205 G HN 0.838 nan 8.290 nan 0.000 0.499 206 I N 0.811 121.315 120.570 -0.110 0.000 2.468 206 I HA 0.652 4.822 4.170 -0.000 0.000 0.285 206 I C 0.265 175.901 176.117 -0.801 0.000 1.039 206 I CA -0.596 60.380 61.300 -0.540 0.000 1.074 206 I CB 2.232 39.739 38.000 -0.822 0.000 1.228 206 I HN 0.773 nan 8.210 nan 0.000 0.436 207 G N 2.210 110.097 108.800 -1.521 0.000 2.706 207 G HA2 0.369 4.329 3.960 -0.000 0.000 0.297 207 G HA3 0.369 4.329 3.960 -0.000 0.000 0.297 207 G C 0.388 174.767 174.900 -0.868 0.000 1.403 207 G CA -0.154 44.171 45.100 -1.292 0.000 0.954 207 G HN 0.595 nan 8.290 nan 0.000 0.500 208 S N -0.337 115.190 115.700 -0.288 0.000 2.402 208 S HA -0.155 4.315 4.470 -0.000 0.000 0.229 208 S C 2.246 176.924 174.600 0.130 0.000 1.021 208 S CA 2.130 60.337 58.200 0.011 0.000 0.974 208 S CB -0.574 62.800 63.200 0.289 0.000 0.800 208 S HN 1.152 nan 8.310 nan 0.000 0.484 209 T N -1.859 112.815 114.554 0.200 0.000 3.072 209 T HA 0.035 4.385 4.350 -0.000 0.000 0.266 209 T C 1.384 176.254 174.700 0.282 0.000 1.127 209 T CA 0.324 62.569 62.100 0.243 0.000 1.107 209 T CB -0.736 68.305 68.868 0.287 0.000 0.910 209 T HN 0.364 nan 8.240 nan 0.000 0.513 210 Y N 2.569 122.837 120.300 -0.053 0.000 2.315 210 Y HA -0.002 4.548 4.550 -0.000 0.000 0.288 210 Y C 2.430 178.299 175.900 -0.052 0.000 1.154 210 Y CA -0.371 57.680 58.100 -0.081 0.000 1.229 210 Y CB -1.163 37.192 38.460 -0.175 0.000 0.980 210 Y HN 0.328 nan 8.280 nan 0.000 0.540 211 N N 0.722 119.517 118.700 0.158 0.000 2.137 211 N HA -0.173 4.567 4.740 -0.000 0.000 0.190 211 N C 1.700 177.320 175.510 0.184 0.000 1.017 211 N CA 2.036 55.173 53.050 0.145 0.000 0.859 211 N CB -0.254 38.321 38.487 0.146 0.000 1.002 211 N HN 0.580 nan 8.380 nan 0.000 0.428 212 I N -2.666 117.981 120.570 0.128 0.000 4.070 212 I HA 0.244 4.414 4.170 -0.000 0.000 0.328 212 I C 1.054 177.070 176.117 -0.168 0.000 1.298 212 I CA 0.169 61.555 61.300 0.144 0.000 1.173 212 I CB 0.214 38.292 38.000 0.129 0.000 1.051 212 I HN -0.079 nan 8.210 nan 0.000 0.409 213 M N -0.741 118.590 119.600 -0.450 0.000 4.510 213 M HA 0.505 4.985 4.480 -0.000 0.000 0.567 213 M C 0.893 176.591 176.300 -1.004 0.000 2.034 213 M CA -0.058 54.469 55.300 -1.289 0.000 0.564 213 M CB -0.136 31.924 32.600 -0.901 0.000 1.478 213 M HN -0.069 nan 8.290 nan 0.000 0.607 214 G N 1.737 110.259 108.800 -0.464 0.000 2.475 214 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.220 214 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.220 214 G C 0.902 175.654 174.900 -0.246 0.000 1.125 214 G CA 1.585 46.549 45.100 -0.226 0.000 0.755 214 G HN 0.955 nan 8.290 nan 0.000 0.565 215 W N 0.708 121.948 121.300 -0.101 0.000 2.392 215 W HA 0.104 4.764 4.660 -0.000 0.000 0.279 215 W C 2.260 178.698 176.519 -0.135 0.000 1.225 215 W CA 0.528 57.811 57.345 -0.104 0.000 1.233 215 W CB -0.313 29.094 29.460 -0.088 0.000 1.122 215 W HN 0.044 nan 8.180 nan 0.000 0.561 216 R N -0.521 119.598 120.500 -0.635 0.000 2.075 216 R HA -0.134 4.205 4.340 -0.000 0.000 0.232 216 R C 2.101 178.112 176.300 -0.483 0.000 1.126 216 R CA 1.849 57.643 56.100 -0.510 0.000 0.963 216 R CB -0.899 28.945 30.300 -0.760 0.000 0.858 216 R HN 0.263 nan 8.270 nan 0.000 0.435 217 Y N 0.886 120.907 120.300 -0.464 0.000 2.242 217 Y HA -0.144 4.406 4.550 -0.000 0.000 0.291 217 Y C 2.601 178.345 175.900 -0.259 0.000 1.137 217 Y CA 0.921 58.657 58.100 -0.606 0.000 1.181 217 Y CB -0.158 37.515 38.460 -1.311 0.000 0.989 217 Y HN -0.017 nan 8.280 nan 0.000 0.527 218 Q N -0.414 119.344 119.800 -0.070 0.000 2.170 218 Q HA -0.105 4.235 4.340 -0.000 0.000 0.203 218 Q C 2.563 178.604 176.000 0.068 0.000 0.976 218 Q CA 1.360 57.183 55.803 0.034 0.000 0.858 218 Q CB -0.837 27.925 28.738 0.041 0.000 0.907 218 Q HN 0.606 nan 8.270 nan 0.000 0.433 219 G N 0.589 109.412 108.800 0.038 0.000 2.422 219 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.218 219 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.218 219 G C 1.529 176.468 174.900 0.064 0.000 1.140 219 G CA 0.303 45.434 45.100 0.051 0.000 0.775 219 G HN 0.285 nan 8.290 nan 0.000 0.545 220 I N 0.210 120.836 120.570 0.093 0.000 2.353 220 I HA -0.087 4.083 4.170 -0.000 0.000 0.248 220 I C 2.683 178.903 176.117 0.172 0.000 1.119 220 I CA 0.199 61.592 61.300 0.155 0.000 1.417 220 I CB -0.121 38.050 38.000 0.286 0.000 1.078 220 I HN -0.002 nan 8.210 nan 0.000 0.421 221 V N 1.266 121.318 119.914 0.230 0.000 2.295 221 V HA -0.325 3.795 4.120 -0.000 0.000 0.246 221 V C 2.559 178.707 176.094 0.090 0.000 1.049 221 V CA 2.056 64.452 62.300 0.161 0.000 1.024 221 V CB -0.626 31.312 31.823 0.193 0.000 0.648 221 V HN 0.416 nan 8.190 nan 0.000 0.447 222 K N 0.054 120.504 120.400 0.084 0.000 2.025 222 K HA -0.148 4.171 4.320 -0.000 0.000 0.207 222 K C 2.234 178.861 176.600 0.046 0.000 1.049 222 K CA 1.465 57.786 56.287 0.057 0.000 0.933 222 K CB -0.369 32.162 32.500 0.052 0.000 0.714 222 K HN 0.397 nan 8.250 nan 0.000 0.438 223 A N 1.553 124.402 122.820 0.049 0.000 1.892 223 A HA -0.180 4.140 4.320 -0.000 0.000 0.218 223 A C 2.156 179.759 177.584 0.032 0.000 1.188 223 A CA 1.581 53.641 52.037 0.038 0.000 0.631 223 A CB -0.782 18.242 19.000 0.040 0.000 0.822 223 A HN 0.353 nan 8.150 nan 0.000 0.447 224 L N -0.812 120.432 121.223 0.035 0.000 2.046 224 L HA -0.203 4.137 4.340 -0.000 0.000 0.208 224 L C 2.661 179.540 176.870 0.016 0.000 1.077 224 L CA 1.935 56.788 54.840 0.020 0.000 0.747 224 L CB -0.405 41.660 42.059 0.010 0.000 0.896 224 L HN 0.501 nan 8.230 nan 0.000 0.432 225 K N 0.552 120.964 120.400 0.021 0.000 2.147 225 K HA -0.194 4.126 4.320 -0.000 0.000 0.205 225 K C 1.535 178.145 176.600 0.016 0.000 1.049 225 K CA 1.405 57.703 56.287 0.018 0.000 0.936 225 K CB 0.115 32.629 32.500 0.023 0.000 0.722 225 K HN 0.323 nan 8.250 nan 0.000 0.446 226 E N -1.036 119.175 120.200 0.018 0.000 2.479 226 E HA 0.068 4.418 4.350 -0.000 0.000 0.193 226 E C 0.412 177.020 176.600 0.013 0.000 1.049 226 E CA 0.327 56.736 56.400 0.015 0.000 0.870 226 E CB 0.562 30.272 29.700 0.017 0.000 0.944 226 E HN 0.555 nan 8.360 nan 0.000 0.492 227 G N 2.313 111.120 108.800 0.012 0.000 2.160 227 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.251 227 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.251 227 G C -0.095 174.812 174.900 0.011 0.000 1.008 227 G CA 0.361 45.467 45.100 0.010 0.000 0.724 227 G HN 0.293 nan 8.290 nan 0.000 0.514 228 D N 0.818 121.227 120.400 0.014 0.000 2.524 228 D HA 0.344 4.984 4.640 -0.000 0.000 0.222 228 D C 1.905 178.215 176.300 0.016 0.000 1.142 228 D CA -0.801 53.208 54.000 0.015 0.000 0.973 228 D CB -0.194 40.615 40.800 0.016 0.000 1.025 228 D HN 0.080 nan 8.370 nan 0.000 0.519 229 I N 1.868 122.447 120.570 0.014 0.000 2.127 229 I HA -0.303 3.867 4.170 -0.000 0.000 0.241 229 I C 2.191 178.318 176.117 0.016 0.000 1.075 229 I CA 1.280 62.589 61.300 0.015 0.000 1.334 229 I CB -0.830 37.177 38.000 0.012 0.000 1.040 229 I HN 0.465 nan 8.210 nan 0.000 0.405 230 Q N 0.017 119.825 119.800 0.013 0.000 2.096 230 Q HA -0.226 4.114 4.340 -0.000 0.000 0.208 230 Q C 2.200 178.208 176.000 0.014 0.000 0.993 230 Q CA 2.554 58.364 55.803 0.013 0.000 0.862 230 Q CB -0.406 28.338 28.738 0.010 0.000 0.915 230 Q HN 0.504 nan 8.270 nan 0.000 0.416 231 T N 0.716 115.280 114.554 0.016 0.000 2.746 231 T HA -0.168 4.181 4.350 -0.000 0.000 0.267 231 T C 1.879 176.591 174.700 0.020 0.000 1.039 231 T CA 1.237 63.347 62.100 0.017 0.000 1.142 231 T CB -0.341 68.538 68.868 0.019 0.000 0.866 231 T HN 0.436 nan 8.240 nan 0.000 0.444 232 A N 1.418 124.254 122.820 0.026 0.000 1.877 232 A HA -0.192 4.128 4.320 -0.000 0.000 0.216 232 A C 2.292 179.897 177.584 0.035 0.000 1.186 232 A CA 1.649 53.708 52.037 0.038 0.000 0.620 232 A CB -0.695 18.330 19.000 0.042 0.000 0.822 232 A HN 0.553 nan 8.150 nan 0.000 0.443 233 Q N -0.431 119.386 119.800 0.028 0.000 2.084 233 Q HA -0.176 4.164 4.340 -0.000 0.000 0.202 233 Q C 2.118 178.128 176.000 0.017 0.000 0.978 233 Q CA 1.640 57.459 55.803 0.026 0.000 0.844 233 Q CB -0.209 28.542 28.738 0.021 0.000 0.898 233 Q HN 0.634 nan 8.270 nan 0.000 0.426 234 K N 0.511 120.917 120.400 0.010 0.000 2.057 234 K HA -0.120 4.200 4.320 -0.000 0.000 0.207 234 K C 2.117 178.710 176.600 -0.011 0.000 1.049 234 K CA 0.976 57.264 56.287 0.003 0.000 0.931 234 K CB -0.123 32.380 32.500 0.005 0.000 0.714 234 K HN 0.191 nan 8.250 nan 0.000 0.440 235 L N 0.695 121.908 121.223 -0.017 0.000 2.056 235 L HA -0.210 4.130 4.340 -0.000 0.000 0.207 235 L C 2.708 179.525 176.870 -0.088 0.000 1.078 235 L CA 1.058 55.862 54.840 -0.060 0.000 0.749 235 L CB -0.318 41.704 42.059 -0.062 0.000 0.901 235 L HN 0.182 nan 8.230 nan 0.000 0.433 236 Q N -0.157 119.627 119.800 -0.026 0.000 2.119 236 Q HA -0.159 4.181 4.340 -0.000 0.000 0.201 236 Q C 2.072 178.072 176.000 -0.001 0.000 0.972 236 Q CA 2.200 58.006 55.803 0.006 0.000 0.847 236 Q CB -0.282 28.502 28.738 0.076 0.000 0.903 236 Q HN 0.318 nan 8.270 nan 0.000 0.433 237 T N 0.988 115.541 114.554 -0.001 0.000 2.746 237 T HA -0.125 4.225 4.350 -0.000 0.000 0.267 237 T C 1.353 176.041 174.700 -0.019 0.000 1.039 237 T CA 1.391 63.491 62.100 -0.001 0.000 1.142 237 T CB -0.179 68.690 68.868 0.002 0.000 0.866 237 T HN 0.303 nan 8.240 nan 0.000 0.444 238 E N 0.569 120.745 120.200 -0.039 0.000 2.110 238 E HA -0.074 4.275 4.350 -0.000 0.000 0.193 238 E C 2.535 179.086 176.600 -0.080 0.000 0.988 238 E CA 0.641 57.010 56.400 -0.053 0.000 0.804 238 E CB -0.662 29.005 29.700 -0.056 0.000 0.745 238 E HN 0.502 nan 8.360 nan 0.000 0.458 239 C N 1.314 120.543 119.300 -0.118 0.000 2.440 239 C HA -0.057 4.402 4.460 -0.000 0.000 0.278 239 C C 2.296 177.267 174.990 -0.031 0.000 1.295 239 C CA 0.466 59.408 59.018 -0.127 0.000 1.738 239 C CB -1.026 26.589 27.740 -0.208 0.000 1.987 239 C HN 0.393 nan 8.230 nan 0.000 0.492 240 N N 0.864 119.562 118.700 -0.003 0.000 2.331 240 N HA -0.055 4.685 4.740 -0.000 0.000 0.180 240 N C 1.678 177.177 175.510 -0.018 0.000 1.019 240 N CA 0.846 53.906 53.050 0.017 0.000 0.881 240 N CB -0.306 38.203 38.487 0.038 0.000 0.972 240 N HN 0.563 nan 8.380 nan 0.000 0.435 241 K N 0.184 120.567 120.400 -0.028 0.000 2.097 241 K HA -0.011 4.309 4.320 -0.000 0.000 0.206 241 K C 1.749 178.314 176.600 -0.059 0.000 1.049 241 K CA 0.776 57.042 56.287 -0.034 0.000 0.933 241 K CB -0.031 32.453 32.500 -0.027 0.000 0.717 241 K HN -0.021 nan 8.250 nan 0.000 0.442 242 V N 1.698 121.567 119.914 -0.075 0.000 2.358 242 V HA -0.214 3.906 4.120 -0.000 0.000 0.246 242 V C 2.144 178.129 176.094 -0.183 0.000 1.047 242 V CA 1.479 63.712 62.300 -0.110 0.000 1.035 242 V CB -0.345 31.416 31.823 -0.105 0.000 0.658 242 V HN 0.277 nan 8.190 nan 0.000 0.452 243 I N 0.242 120.710 120.570 -0.170 0.000 2.286 243 I HA -0.243 3.927 4.170 -0.000 0.000 0.248 243 I C 2.266 178.243 176.117 -0.233 0.000 1.115 243 I CA 1.551 62.686 61.300 -0.275 0.000 1.392 243 I CB -0.501 37.450 38.000 -0.081 0.000 1.065 243 I HN 0.325 nan 8.210 nan 0.000 0.418 244 D N 0.753 121.081 120.400 -0.120 0.000 2.123 244 D HA -0.199 4.441 4.640 -0.000 0.000 0.196 244 D C 1.958 178.181 176.300 -0.129 0.000 0.992 244 D CA 1.156 55.105 54.000 -0.085 0.000 0.833 244 D CB -0.318 40.454 40.800 -0.046 0.000 0.954 244 D HN 0.170 nan 8.370 nan 0.000 0.455 245 L N 0.487 121.619 121.223 -0.152 0.000 2.017 245 L HA -0.087 4.253 4.340 -0.000 0.000 0.208 245 L C 2.121 178.828 176.870 -0.273 0.000 1.073 245 L CA 1.427 56.160 54.840 -0.179 0.000 0.745 245 L CB -0.627 41.350 42.059 -0.137 0.000 0.894 245 L HN 0.041 nan 8.230 nan 0.000 0.432 246 L N -0.879 120.133 121.223 -0.352 0.000 2.079 246 L HA -0.260 4.079 4.340 -0.000 0.000 0.210 246 L C 2.526 179.182 176.870 -0.358 0.000 1.081 246 L CA 1.445 56.001 54.840 -0.472 0.000 0.752 246 L CB -0.531 40.990 42.059 -0.897 0.000 0.896 246 L HN 0.323 nan 8.230 nan 0.000 0.433 247 I N -0.509 119.902 120.570 -0.265 0.000 2.394 247 I HA -0.253 3.917 4.170 -0.000 0.000 0.251 247 I C 2.488 178.549 176.117 -0.093 0.000 1.136 247 I CA 1.199 62.463 61.300 -0.059 0.000 1.425 247 I CB -0.192 37.821 38.000 0.022 0.000 1.079 247 I HN 0.238 nan 8.210 nan 0.000 0.425 248 K N 0.336 120.628 120.400 -0.180 0.000 2.031 248 K HA -0.129 4.191 4.320 -0.000 0.000 0.205 248 K C 2.150 178.476 176.600 -0.456 0.000 1.049 248 K CA 2.021 58.168 56.287 -0.234 0.000 0.939 248 K CB -0.323 32.038 32.500 -0.233 0.000 0.717 248 K HN 0.410 nan 8.250 nan 0.000 0.438 249 T N -1.999 112.179 114.554 -0.627 0.000 3.023 249 T HA 0.122 4.472 4.350 -0.000 0.000 0.266 249 T C 0.787 175.354 174.700 -0.223 0.000 1.093 249 T CA 0.490 62.196 62.100 -0.656 0.000 1.129 249 T CB 0.124 68.683 68.868 -0.515 0.000 0.899 249 T HN 0.316 nan 8.240 nan 0.000 0.491 250 G N -0.210 108.503 108.800 -0.144 0.000 3.226 250 G HA2 -0.073 3.887 3.960 -0.000 0.000 0.685 250 G HA3 -0.073 3.887 3.960 -0.000 0.000 0.685 250 G C -0.033 174.844 174.900 -0.039 0.000 1.207 250 G CA -0.197 44.886 45.100 -0.029 0.000 0.877 250 G HN 0.168 nan 8.290 nan 0.000 0.585 251 W N 3.371 124.542 121.300 -0.216 0.000 2.309 251 W HA -0.101 4.558 4.660 -0.000 0.000 0.326 251 W C 2.122 178.543 176.519 -0.163 0.000 1.222 251 W CA 2.403 59.596 57.345 -0.253 0.000 1.237 251 W CB -0.528 28.683 29.460 -0.416 0.000 1.180 251 W HN 0.551 nan 8.180 nan 0.000 0.456 252 F N 1.149 121.221 119.950 0.204 0.000 2.134 252 F HA -0.197 4.330 4.527 -0.000 0.000 0.299 252 F C 2.658 178.433 175.800 -0.042 0.000 1.097 252 F CA 2.083 60.105 58.000 0.037 0.000 1.264 252 F CB -1.591 37.303 39.000 -0.177 0.000 1.001 252 F HN 0.046 nan 8.300 nan 0.000 0.479 253 R N 0.353 120.898 120.500 0.075 0.000 2.115 253 R HA -0.006 4.334 4.340 -0.000 0.000 0.230 253 R C 2.375 178.697 176.300 0.037 0.000 1.111 253 R CA 1.397 57.522 56.100 0.041 0.000 0.976 253 R CB -1.511 28.804 30.300 0.025 0.000 0.870 253 R HN 0.306 nan 8.270 nan 0.000 0.445 254 G N 2.039 110.843 108.800 0.006 0.000 2.402 254 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.216 254 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.216 254 G C 1.562 176.463 174.900 0.002 0.000 1.162 254 G CA 0.568 45.651 45.100 -0.030 0.000 0.777 254 G HN 0.168 nan 8.290 nan 0.000 0.539 255 L N -0.023 121.213 121.223 0.022 0.000 2.017 255 L HA -0.049 4.291 4.340 -0.000 0.000 0.208 255 L C 2.962 179.875 176.870 0.072 0.000 1.073 255 L CA 1.302 56.178 54.840 0.059 0.000 0.745 255 L CB -0.294 41.846 42.059 0.135 0.000 0.894 255 L HN 0.155 nan 8.230 nan 0.000 0.432 256 K N -0.686 119.754 120.400 0.066 0.000 2.097 256 K HA -0.127 4.192 4.320 -0.000 0.000 0.206 256 K C 2.062 178.679 176.600 0.027 0.000 1.049 256 K CA 1.720 58.028 56.287 0.035 0.000 0.933 256 K CB -0.233 32.278 32.500 0.018 0.000 0.717 256 K HN 0.300 nan 8.250 nan 0.000 0.442 257 T N 0.920 115.495 114.554 0.034 0.000 2.777 257 T HA -0.087 4.263 4.350 -0.000 0.000 0.266 257 T C 2.013 176.771 174.700 0.096 0.000 1.040 257 T CA 1.035 63.152 62.100 0.028 0.000 1.141 257 T CB -0.121 68.796 68.868 0.082 0.000 0.868 257 T HN -0.058 nan 8.240 nan 0.000 0.444 258 V N 1.691 121.689 119.914 0.139 0.000 2.343 258 V HA -0.117 4.003 4.120 -0.000 0.000 0.247 258 V C 2.455 178.627 176.094 0.129 0.000 1.051 258 V CA 1.470 63.880 62.300 0.184 0.000 1.036 258 V CB -0.700 31.198 31.823 0.124 0.000 0.654 258 V HN 0.444 nan 8.190 nan 0.000 0.451 259 L N -0.534 120.734 121.223 0.075 0.000 2.201 259 L HA -0.183 4.157 4.340 -0.000 0.000 0.212 259 L C 2.530 179.380 176.870 -0.034 0.000 1.105 259 L CA 1.529 56.374 54.840 0.009 0.000 0.775 259 L CB -0.710 41.361 42.059 0.020 0.000 0.913 259 L HN 0.476 nan 8.230 nan 0.000 0.440 260 H N -0.524 118.462 119.070 -0.139 0.000 2.326 260 H HA -0.181 4.375 4.556 -0.000 0.000 0.301 260 H C 1.794 176.985 175.328 -0.228 0.000 1.081 260 H CA 1.742 57.649 56.048 -0.236 0.000 1.334 260 H CB -0.147 29.390 29.762 -0.375 0.000 1.385 260 H HN 0.212 nan 8.280 nan 0.000 0.504 261 Y N -0.327 119.896 120.300 -0.129 0.000 2.616 261 Y HA -0.007 4.543 4.550 -0.000 0.000 0.296 261 Y C 1.819 177.632 175.900 -0.145 0.000 1.154 261 Y CA 0.657 58.653 58.100 -0.173 0.000 1.325 261 Y CB -0.236 38.196 38.460 -0.047 0.000 1.007 261 Y HN 0.307 nan 8.280 nan 0.000 0.542 262 M N -0.765 118.814 119.600 -0.034 0.000 2.428 262 M HA 0.046 4.526 4.480 -0.000 0.000 0.239 262 M C -0.344 175.840 176.300 -0.193 0.000 1.121 262 M CA 0.404 55.644 55.300 -0.101 0.000 1.019 262 M CB 0.360 32.864 32.600 -0.159 0.000 1.485 262 M HN 0.025 nan 8.290 nan 0.000 0.484 263 D N 0.293 120.576 120.400 -0.195 0.000 2.746 263 D HA -0.133 4.507 4.640 -0.000 0.000 0.236 263 D C 0.563 176.751 176.300 -0.186 0.000 1.129 263 D CA 0.289 54.178 54.000 -0.185 0.000 0.691 263 D CB -1.213 39.506 40.800 -0.135 0.000 1.077 263 D HN 0.216 nan 8.370 nan 0.000 0.432 264 V N -1.186 118.607 119.914 -0.202 0.000 3.013 264 V HA 0.067 4.187 4.120 -0.000 0.000 0.238 264 V C 0.998 177.039 176.094 -0.087 0.000 1.161 264 V CA 0.441 62.626 62.300 -0.193 0.000 1.170 264 V CB 1.134 32.766 31.823 -0.320 0.000 0.917 264 V HN 0.081 nan 8.190 nan 0.000 0.478 265 V N 0.675 120.563 119.914 -0.044 0.000 2.417 265 V HA 0.336 4.456 4.120 -0.000 0.000 0.291 265 V C 1.109 177.265 176.094 0.104 0.000 1.024 265 V CA 0.176 62.480 62.300 0.006 0.000 0.861 265 V CB 1.464 33.285 31.823 -0.004 0.000 0.985 265 V HN 0.312 nan 8.190 nan 0.000 0.436 266 S N 3.581 119.315 115.700 0.056 0.000 2.338 266 S HA -0.022 4.448 4.470 -0.000 0.000 0.218 266 S C 0.615 175.204 174.600 -0.018 0.000 1.032 266 S CA 0.999 59.245 58.200 0.076 0.000 0.999 266 S CB 0.121 63.338 63.200 0.028 0.000 0.905 266 S HN 0.544 nan 8.310 nan 0.000 0.439 267 V N 3.836 123.708 119.914 -0.071 0.000 2.349 267 V HA 0.279 4.399 4.120 -0.000 0.000 0.284 267 V C -2.154 173.868 176.094 -0.121 0.000 1.014 267 V CA -1.606 60.607 62.300 -0.145 0.000 0.826 267 V CB 1.535 33.328 31.823 -0.050 0.000 1.009 267 V HN 0.225 nan 8.190 nan 0.000 0.431 268 P HA 0.084 nan 4.420 nan 0.000 0.271 268 P C 0.054 177.340 177.300 -0.024 0.000 1.535 268 P CA 0.174 63.207 63.100 -0.111 0.000 0.820 268 P CB 0.202 31.800 31.700 -0.171 0.000 1.606 269 L N -0.416 120.823 121.223 0.027 0.000 2.421 269 L HA 0.315 4.655 4.340 -0.000 0.000 0.263 269 L C 0.839 177.831 176.870 0.203 0.000 1.122 269 L CA -0.544 54.351 54.840 0.092 0.000 0.804 269 L CB 0.778 42.887 42.059 0.085 0.000 1.150 269 L HN 0.040 nan 8.230 nan 0.000 0.457 270 C N 0.449 119.862 119.300 0.188 0.000 2.630 270 C HA 0.506 4.966 4.460 -0.000 0.000 0.346 270 C C 0.359 175.467 174.990 0.196 0.000 1.245 270 C CA -0.832 58.336 59.018 0.251 0.000 1.804 270 C CB 1.929 29.720 27.740 0.086 0.000 2.279 270 C HN 0.733 nan 8.230 nan 0.000 0.498 271 R N 1.321 121.921 120.500 0.166 0.000 2.490 271 R HA 0.272 4.612 4.340 -0.000 0.000 0.278 271 R C -0.206 176.193 176.300 0.165 0.000 1.069 271 R CA -0.513 55.584 56.100 -0.005 0.000 1.080 271 R CB 0.552 30.735 30.300 -0.196 0.000 1.030 271 R HN 0.510 nan 8.270 nan 0.000 0.491 272 K N 2.881 123.316 120.400 0.059 0.000 2.380 272 K HA 0.024 4.344 4.320 -0.000 0.000 0.267 272 K C -1.310 175.295 176.600 0.009 0.000 0.990 272 K CA -1.155 55.164 56.287 0.053 0.000 0.946 272 K CB 0.306 32.815 32.500 0.014 0.000 0.937 272 K HN 0.491 nan 8.250 nan 0.000 0.491 273 P HA -0.056 nan 4.420 nan 0.000 0.239 273 P C -0.087 177.198 177.300 -0.025 0.000 1.184 273 P CA 0.270 63.332 63.100 -0.064 0.000 0.760 273 P CB 0.151 31.781 31.700 -0.116 0.000 0.884 274 F N 1.556 121.545 119.950 0.065 0.000 2.578 274 F HA 0.293 4.820 4.527 -0.000 0.000 0.376 274 F C 1.821 177.662 175.800 0.068 0.000 1.085 274 F CA 0.442 58.494 58.000 0.085 0.000 1.260 274 F CB 0.079 39.160 39.000 0.135 0.000 1.095 274 F HN -0.093 nan 8.300 nan 0.000 0.573 275 G N 3.898 112.867 108.800 0.282 0.000 2.535 275 G HA2 0.598 4.558 3.960 -0.000 0.000 0.303 275 G HA3 0.598 4.558 3.960 -0.000 0.000 0.303 275 G C -2.612 172.385 174.900 0.161 0.000 1.237 275 G CA -1.255 43.949 45.100 0.174 0.000 0.986 275 G HN 0.430 nan 8.290 nan 0.000 0.494 276 P HA 0.295 nan 4.420 nan 0.000 0.278 276 P C -0.317 177.049 177.300 0.110 0.000 1.258 276 P CA -0.420 62.739 63.100 0.097 0.000 0.811 276 P CB 1.444 33.188 31.700 0.073 0.000 1.063 277 V N 1.980 121.956 119.914 0.105 0.000 2.572 277 V HA -0.015 4.105 4.120 -0.000 0.000 0.291 277 V C 0.988 177.187 176.094 0.174 0.000 1.039 277 V CA 0.145 62.530 62.300 0.142 0.000 1.055 277 V CB -0.036 31.866 31.823 0.132 0.000 0.969 277 V HN 0.611 nan 8.190 nan 0.000 0.482 278 D N 4.106 124.659 120.400 0.254 0.000 2.412 278 D HA -0.023 4.617 4.640 -0.000 0.000 0.257 278 D C 1.311 177.682 176.300 0.119 0.000 1.217 278 D CA 0.297 54.400 54.000 0.172 0.000 0.897 278 D CB 0.795 41.689 40.800 0.156 0.000 1.132 278 D HN 0.677 nan 8.370 nan 0.000 0.493 279 E N 2.931 123.168 120.200 0.061 0.000 2.301 279 E HA -0.279 4.071 4.350 -0.000 0.000 0.202 279 E C 1.661 178.262 176.600 0.001 0.000 1.017 279 E CA 1.121 57.551 56.400 0.051 0.000 0.831 279 E CB -0.006 29.715 29.700 0.034 0.000 0.742 279 E HN 0.646 nan 8.360 nan 0.000 0.491 280 K N -0.106 120.224 120.400 -0.117 0.000 2.442 280 K HA -0.141 4.179 4.320 -0.000 0.000 0.198 280 K C 1.014 177.477 176.600 -0.228 0.000 1.042 280 K CA 1.139 57.295 56.287 -0.218 0.000 0.958 280 K CB -0.050 32.238 32.500 -0.353 0.000 0.766 280 K HN 0.151 nan 8.250 nan 0.000 0.474 281 Y N 1.214 121.535 120.300 0.034 0.000 2.500 281 Y HA 0.210 4.760 4.550 -0.000 0.000 0.270 281 Y C 1.810 177.736 175.900 0.043 0.000 1.134 281 Y CA -0.340 57.779 58.100 0.031 0.000 1.293 281 Y CB -0.029 38.451 38.460 0.033 0.000 1.063 281 Y HN -0.102 nan 8.280 nan 0.000 0.534 282 L N 0.372 121.711 121.223 0.194 0.000 2.051 282 L HA -0.228 4.112 4.340 -0.000 0.000 0.214 282 L C -0.434 176.462 176.870 0.043 0.000 1.076 282 L CA 1.623 56.570 54.840 0.178 0.000 0.758 282 L CB -1.724 40.448 42.059 0.189 0.000 0.890 282 L HN 0.179 nan 8.230 nan 0.000 0.433 283 P HA -0.180 nan 4.420 nan 0.000 0.215 283 P C 1.303 178.577 177.300 -0.043 0.000 1.157 283 P CA 1.386 64.460 63.100 -0.042 0.000 0.868 283 P CB 0.038 31.727 31.700 -0.018 0.000 0.788 284 E N -0.685 119.528 120.200 0.021 0.000 2.072 284 E HA -0.118 4.232 4.350 -0.000 0.000 0.191 284 E C 2.077 178.682 176.600 0.009 0.000 0.985 284 E CA 0.859 57.274 56.400 0.024 0.000 0.801 284 E CB -0.656 29.087 29.700 0.073 0.000 0.750 284 E HN 0.221 nan 8.360 nan 0.000 0.452 285 L N 1.070 122.319 121.223 0.044 0.000 2.046 285 L HA -0.192 4.148 4.340 -0.000 0.000 0.208 285 L C 2.672 179.544 176.870 0.004 0.000 1.077 285 L CA 1.244 56.129 54.840 0.074 0.000 0.747 285 L CB -0.336 41.836 42.059 0.189 0.000 0.896 285 L HN 0.060 nan 8.230 nan 0.000 0.432 286 K N 0.359 120.605 120.400 -0.257 0.000 2.026 286 K HA -0.181 4.139 4.320 -0.000 0.000 0.208 286 K C 2.147 178.586 176.600 -0.267 0.000 1.048 286 K CA 1.350 57.235 56.287 -0.671 0.000 0.929 286 K CB -0.108 31.753 32.500 -1.066 0.000 0.713 286 K HN 0.250 nan 8.250 nan 0.000 0.439 287 A N 1.300 124.021 122.820 -0.165 0.000 1.933 287 A HA -0.156 4.163 4.320 -0.000 0.000 0.218 287 A C 2.027 179.592 177.584 -0.032 0.000 1.175 287 A CA 1.383 53.370 52.037 -0.082 0.000 0.628 287 A CB -0.595 18.372 19.000 -0.055 0.000 0.814 287 A HN 0.416 nan 8.150 nan 0.000 0.444 288 L N -0.219 120.996 121.223 -0.014 0.000 2.046 288 L HA -0.041 4.299 4.340 -0.000 0.000 0.208 288 L C 2.615 179.518 176.870 0.054 0.000 1.077 288 L CA 2.197 57.050 54.840 0.021 0.000 0.747 288 L CB -0.890 41.181 42.059 0.021 0.000 0.896 288 L HN 0.326 nan 8.230 nan 0.000 0.432 289 A N -0.930 121.928 122.820 0.062 0.000 1.908 289 A HA -0.226 4.093 4.320 -0.000 0.000 0.218 289 A C 2.112 179.745 177.584 0.082 0.000 1.181 289 A CA 1.671 53.771 52.037 0.105 0.000 0.627 289 A CB -0.547 18.538 19.000 0.143 0.000 0.818 289 A HN 0.629 nan 8.150 nan 0.000 0.445 290 Q N -0.372 119.447 119.800 0.031 0.000 2.030 290 Q HA -0.281 4.058 4.340 -0.000 0.000 0.204 290 Q C 2.227 178.252 176.000 0.042 0.000 0.986 290 Q CA 2.061 57.876 55.803 0.020 0.000 0.843 290 Q CB -0.762 27.968 28.738 -0.014 0.000 0.904 290 Q HN 0.931 nan 8.270 nan 0.000 0.420 291 Q N 0.578 120.406 119.800 0.047 0.000 2.030 291 Q HA -0.153 4.187 4.340 -0.000 0.000 0.204 291 Q C 2.307 178.376 176.000 0.115 0.000 0.986 291 Q CA 1.181 57.022 55.803 0.063 0.000 0.843 291 Q CB -0.142 28.629 28.738 0.055 0.000 0.904 291 Q HN 0.356 nan 8.270 nan 0.000 0.420 292 L N -0.021 121.307 121.223 0.175 0.000 2.013 292 L HA -0.258 4.082 4.340 -0.000 0.000 0.212 292 L C 2.751 179.781 176.870 0.267 0.000 1.073 292 L CA 1.541 56.583 54.840 0.337 0.000 0.753 292 L CB -0.484 41.802 42.059 0.378 0.000 0.890 292 L HN 0.417 nan 8.230 nan 0.000 0.432 293 M N -1.229 118.472 119.600 0.169 0.000 2.117 293 M HA -0.193 4.287 4.480 -0.000 0.000 0.262 293 M C 2.408 178.707 176.300 -0.002 0.000 1.065 293 M CA 1.477 56.827 55.300 0.083 0.000 1.114 293 M CB -0.392 32.252 32.600 0.072 0.000 1.361 293 M HN 0.256 nan 8.290 nan 0.000 0.408 294 Q N 0.295 120.103 119.800 0.014 0.000 2.119 294 Q HA -0.185 4.155 4.340 -0.000 0.000 0.201 294 Q C 1.756 177.730 176.000 -0.043 0.000 0.972 294 Q CA 1.428 57.222 55.803 -0.014 0.000 0.847 294 Q CB -0.516 28.224 28.738 0.003 0.000 0.903 294 Q HN 0.619 nan 8.270 nan 0.000 0.433 295 E N 0.573 120.763 120.200 -0.017 0.000 2.265 295 E HA -0.122 4.228 4.350 -0.000 0.000 0.196 295 E C 0.299 176.756 176.600 -0.239 0.000 0.996 295 E CA 0.210 56.587 56.400 -0.038 0.000 0.832 295 E CB 0.317 30.097 29.700 0.132 0.000 0.756 295 E HN 0.204 nan 8.360 nan 0.000 0.491 296 R N 0.000 120.284 120.500 -0.361 0.000 2.786 296 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 296 R CA 0.000 55.776 56.100 -0.541 0.000 0.921 296 R CB 0.000 29.968 30.300 -0.553 0.000 0.687 296 R HN 0.000 nan 8.270 nan 0.000 0.535