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 3fla_1_A DATA FIRST_RESID 2 DATA SEQUENCE HRPEAEKWLR RFERAPDARA RLVCLPHAGG SASFFFPLAK ALAPAVEVLA DATA SEQUENCE VQYPGRQDRR HEPPVDSIGG LTNRLLEVLR PFGDRPLALF GHSXGAIIGY DATA SEQUENCE ELALRXPEAG LPAPVHLFAS GRRAPSRYRD DDVRGASDER LVAELRKLGG DATA SEQUENCE SDAAXLADPE LLAXVLPAIR SDYRAVETYR HEPGRRVDCP VTVFTGDHDP DATA SEQUENCE RVSVGEARAW EEHTTGPADL RVLPGGHFFL VDQAAPXIAT XTEKLA 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 H HA 0.000 nan 4.556 nan 0.000 0.296 2 H C 0.000 175.347 175.328 0.032 0.000 0.993 2 H CA 0.000 56.064 56.048 0.027 0.000 1.023 2 H CB 0.000 29.768 29.762 0.010 0.000 1.292 3 R N 0.767 121.316 120.500 0.083 0.000 2.091 3 R HA -0.045 4.296 4.340 0.001 0.000 0.238 3 R C -1.014 175.294 176.300 0.014 0.000 1.136 3 R CA 1.907 58.021 56.100 0.024 0.000 0.959 3 R CB -1.203 29.115 30.300 0.029 0.000 0.856 3 R HN 0.367 nan 8.270 nan 0.000 0.437 4 P HA -0.198 nan 4.420 nan 0.000 0.215 4 P C 1.084 178.405 177.300 0.035 0.000 1.153 4 P CA 1.290 64.409 63.100 0.031 0.000 0.853 4 P CB -0.024 31.696 31.700 0.033 0.000 0.788 5 E N -0.183 120.026 120.200 0.015 0.000 2.047 5 E HA -0.179 4.171 4.350 0.001 0.000 0.191 5 E C 1.992 178.657 176.600 0.109 0.000 0.987 5 E CA 1.238 57.662 56.400 0.040 0.000 0.799 5 E CB -0.698 28.998 29.700 -0.007 0.000 0.752 5 E HN 0.038 nan 8.360 nan 0.000 0.449 6 A N 1.427 124.245 122.820 -0.003 0.000 1.917 6 A HA -0.233 4.088 4.320 0.001 0.000 0.219 6 A C 2.055 179.749 177.584 0.183 0.000 1.182 6 A CA 1.775 53.842 52.037 0.051 0.000 0.633 6 A CB -0.631 18.333 19.000 -0.059 0.000 0.819 6 A HN 0.295 nan 8.150 nan 0.000 0.448 7 E N 0.046 120.319 120.200 0.121 0.000 2.265 7 E HA -0.140 4.211 4.350 0.001 0.000 0.196 7 E C 1.778 178.445 176.600 0.112 0.000 0.996 7 E CA 0.900 57.370 56.400 0.117 0.000 0.832 7 E CB -0.244 29.500 29.700 0.073 0.000 0.756 7 E HN 0.679 nan 8.360 nan 0.000 0.491 8 K N -0.699 119.774 120.400 0.122 0.000 2.209 8 K HA -0.156 4.164 4.320 0.001 0.000 0.204 8 K C 1.605 178.215 176.600 0.016 0.000 1.048 8 K CA 1.017 57.332 56.287 0.047 0.000 0.940 8 K CB -0.131 32.373 32.500 0.006 0.000 0.729 8 K HN 0.186 nan 8.250 nan 0.000 0.451 9 W N 0.904 122.206 121.300 0.002 0.000 3.003 9 W HA 0.180 4.841 4.660 0.001 0.000 0.257 9 W C 0.128 176.630 176.519 -0.029 0.000 1.308 9 W CA 0.041 57.389 57.345 0.004 0.000 1.529 9 W CB 0.297 29.775 29.460 0.029 0.000 1.115 9 W HN -0.134 nan 8.180 nan 0.000 0.659 10 L N 1.233 122.549 121.223 0.155 0.000 2.386 10 L HA 0.588 4.928 4.340 0.001 0.000 0.271 10 L C -0.156 176.668 176.870 -0.077 0.000 0.993 10 L CA -1.194 53.665 54.840 0.033 0.000 0.819 10 L CB 1.634 43.720 42.059 0.044 0.000 1.294 10 L HN -0.385 nan 8.230 nan 0.000 0.414 11 R N 2.508 122.879 120.500 -0.215 0.000 2.480 11 R HA 0.483 4.824 4.340 0.001 0.000 0.306 11 R C -0.808 175.130 176.300 -0.603 0.000 0.958 11 R CA -0.667 55.159 56.100 -0.457 0.000 0.861 11 R CB 2.106 31.980 30.300 -0.710 0.000 1.171 11 R HN 0.558 nan 8.270 nan 0.000 0.445 12 R N 2.829 123.061 120.500 -0.448 0.000 2.332 12 R HA 0.259 4.599 4.340 0.001 0.000 0.306 12 R C 0.271 176.433 176.300 -0.229 0.000 1.117 12 R CA -0.256 55.663 56.100 -0.301 0.000 1.108 12 R CB 0.362 30.585 30.300 -0.128 0.000 1.126 12 R HN 0.436 nan 8.270 nan 0.000 0.548 13 F N 0.700 120.655 119.950 0.009 0.000 2.502 13 F HA -0.013 4.514 4.527 0.001 0.000 0.298 13 F C 0.886 176.646 175.800 -0.067 0.000 1.111 13 F CA 0.455 58.470 58.000 0.026 0.000 1.445 13 F CB 0.254 39.254 39.000 0.000 0.000 1.081 13 F HN 0.353 nan 8.300 nan 0.000 0.558 14 E N 0.155 120.383 120.200 0.046 0.000 2.448 14 E HA 0.227 4.577 4.350 0.001 0.000 0.288 14 E C -0.751 175.835 176.600 -0.024 0.000 0.936 14 E CA -0.526 55.864 56.400 -0.015 0.000 0.809 14 E CB 0.625 30.271 29.700 -0.091 0.000 1.408 14 E HN -0.217 nan 8.360 nan 0.000 0.393 15 R N 2.250 122.746 120.500 -0.007 0.000 2.522 15 R HA 0.437 4.778 4.340 0.001 0.000 0.284 15 R C -0.489 175.803 176.300 -0.014 0.000 1.032 15 R CA 0.309 56.404 56.100 -0.008 0.000 1.049 15 R CB 0.958 31.262 30.300 0.006 0.000 0.956 15 R HN 0.522 nan 8.270 nan 0.000 0.422 16 A N 6.042 128.853 122.820 -0.015 0.000 2.893 16 A HA 0.405 4.726 4.320 0.001 0.000 0.333 16 A C -1.831 175.751 177.584 -0.002 0.000 1.152 16 A CA -1.253 50.775 52.037 -0.016 0.000 0.782 16 A CB 0.995 19.977 19.000 -0.030 0.000 1.108 16 A HN 0.372 nan 8.150 nan 0.000 0.469 17 P HA -0.087 nan 4.420 nan 0.000 0.220 17 P C 0.154 177.462 177.300 0.014 0.000 1.148 17 P CA 1.289 64.397 63.100 0.014 0.000 0.803 17 P CB 0.320 32.027 31.700 0.012 0.000 0.782 18 D N -1.136 119.268 120.400 0.007 0.000 2.525 18 D HA 0.232 4.873 4.640 0.001 0.000 0.229 18 D C 0.392 176.694 176.300 0.005 0.000 1.202 18 D CA -0.166 53.839 54.000 0.007 0.000 0.828 18 D CB -0.282 40.521 40.800 0.003 0.000 1.008 18 D HN 0.041 nan 8.370 nan 0.000 0.493 19 A N 0.954 123.776 122.820 0.003 0.000 2.498 19 A HA 0.103 4.424 4.320 0.001 0.000 0.239 19 A C 1.587 179.177 177.584 0.009 0.000 1.068 19 A CA -0.221 51.816 52.037 -0.001 0.000 0.766 19 A CB 0.354 19.349 19.000 -0.009 0.000 1.003 19 A HN 0.309 nan 8.150 nan 0.000 0.497 20 R N 1.500 122.005 120.500 0.008 0.000 2.193 20 R HA 0.361 4.702 4.340 0.001 0.000 0.213 20 R C 0.450 176.765 176.300 0.025 0.000 1.055 20 R CA 1.162 57.272 56.100 0.017 0.000 0.995 20 R CB -0.079 30.231 30.300 0.017 0.000 0.893 20 R HN 0.843 nan 8.270 nan 0.000 0.459 21 A N 0.833 123.664 122.820 0.018 0.000 2.572 21 A HA 0.617 4.937 4.320 0.001 0.000 0.295 21 A C -1.262 176.322 177.584 -0.000 0.000 1.072 21 A CA -1.139 50.913 52.037 0.024 0.000 0.691 21 A CB 1.444 20.468 19.000 0.040 0.000 1.291 21 A HN 0.234 nan 8.150 nan 0.000 0.404 22 R N 0.111 120.605 120.500 -0.011 0.000 2.532 22 R HA 0.607 4.948 4.340 0.001 0.000 0.295 22 R C -1.456 174.809 176.300 -0.060 0.000 0.968 22 R CA -0.747 55.311 56.100 -0.071 0.000 0.916 22 R CB 1.849 32.063 30.300 -0.143 0.000 1.124 22 R HN 0.501 nan 8.270 nan 0.000 0.463 23 L N 3.264 124.436 121.223 -0.086 0.000 2.316 23 L HA 0.302 4.643 4.340 0.001 0.000 0.280 23 L C -0.986 175.817 176.870 -0.111 0.000 1.006 23 L CA -0.591 54.219 54.840 -0.050 0.000 0.836 23 L CB 1.834 43.857 42.059 -0.060 0.000 1.221 23 L HN 0.331 nan 8.230 nan 0.000 0.418 24 V N 4.723 124.592 119.914 -0.075 0.000 2.427 24 V HA 0.184 4.304 4.120 0.001 0.000 0.268 24 V C -0.012 176.032 176.094 -0.084 0.000 1.046 24 V CA -0.256 61.983 62.300 -0.102 0.000 0.970 24 V CB 0.549 32.336 31.823 -0.059 0.000 1.001 24 V HN 0.842 nan 8.190 nan 0.000 0.476 25 C N 6.938 126.096 119.300 -0.236 0.000 2.281 25 C HA 0.638 5.099 4.460 0.001 0.000 0.325 25 C C 0.098 174.913 174.990 -0.292 0.000 1.282 25 C CA -0.832 57.892 59.018 -0.490 0.000 1.640 25 C CB 0.034 26.943 27.740 -1.387 0.000 2.288 25 C HN 0.737 nan 8.230 nan 0.000 0.507 26 L N 6.300 127.555 121.223 0.054 0.000 2.316 26 L HA 0.404 4.745 4.340 0.001 0.000 0.280 26 L C -2.254 174.934 176.870 0.531 0.000 1.006 26 L CA -1.422 53.587 54.840 0.281 0.000 0.836 26 L CB 1.210 43.441 42.059 0.288 0.000 1.221 26 L HN 0.368 nan 8.230 nan 0.000 0.418 27 P HA 0.091 nan 4.420 nan 0.000 0.272 27 P C -0.656 176.814 177.300 0.284 0.000 1.240 27 P CA -0.312 62.985 63.100 0.328 0.000 0.791 27 P CB 0.292 31.978 31.700 -0.024 0.000 0.978 28 H N -0.019 119.203 119.070 0.253 0.000 2.730 28 H HA 0.283 4.839 4.556 0.001 0.000 0.376 28 H C 0.110 175.586 175.328 0.246 0.000 1.299 28 H CA -0.746 55.443 56.048 0.235 0.000 1.447 28 H CB -0.396 29.543 29.762 0.295 0.000 1.493 28 H HN 0.474 nan 8.280 nan 0.000 0.619 29 A N 0.189 123.195 122.820 0.310 0.000 2.567 29 A HA 0.317 4.638 4.320 0.001 0.000 0.240 29 A C 1.659 179.412 177.584 0.280 0.000 1.053 29 A CA 0.864 53.048 52.037 0.246 0.000 0.755 29 A CB -1.193 17.961 19.000 0.257 0.000 0.978 29 A HN 1.447 nan 8.150 nan 0.000 0.507 30 G N 1.591 110.491 108.800 0.167 0.000 2.184 30 G HA2 0.003 3.963 3.960 0.001 0.000 0.264 30 G HA3 0.003 3.963 3.960 0.001 0.000 0.264 30 G C 0.800 175.718 174.900 0.031 0.000 0.975 30 G CA 0.615 45.789 45.100 0.124 0.000 0.642 30 G HN 2.053 nan 8.290 nan 0.000 0.536 31 G N -0.143 108.555 108.800 -0.171 0.000 2.371 31 G HA2 0.769 4.729 3.960 0.001 0.000 0.326 31 G HA3 0.769 4.729 3.960 0.001 0.000 0.326 31 G C 0.111 174.883 174.900 -0.215 0.000 1.127 31 G CA 0.856 45.659 45.100 -0.494 0.000 0.885 31 G HN 1.447 nan 8.290 nan 0.000 0.477 32 S N 0.363 115.996 115.700 -0.111 0.000 2.726 32 S HA 0.673 5.144 4.470 0.001 0.000 0.308 32 S C 1.637 176.281 174.600 0.073 0.000 1.115 32 S CA 0.151 58.334 58.200 -0.028 0.000 0.965 32 S CB 1.575 64.776 63.200 0.003 0.000 1.145 32 S HN 1.297 nan 8.310 nan 0.000 0.532 33 A N 1.565 124.458 122.820 0.122 0.000 1.948 33 A HA -0.109 4.211 4.320 0.001 0.000 0.220 33 A C 2.367 180.259 177.584 0.514 0.000 1.177 33 A CA 2.557 54.785 52.037 0.318 0.000 0.636 33 A CB -1.888 17.248 19.000 0.226 0.000 0.815 33 A HN 1.535 nan 8.150 nan 0.000 0.449 34 S N -1.254 114.649 115.700 0.337 0.000 2.440 34 S HA -0.213 4.258 4.470 0.001 0.000 0.238 34 S C 1.679 176.279 174.600 -0.001 0.000 1.010 34 S CA 1.351 59.606 58.200 0.092 0.000 0.972 34 S CB -0.848 62.338 63.200 -0.023 0.000 0.774 34 S HN 0.575 nan 8.310 nan 0.000 0.501 35 F N 1.914 121.790 119.950 -0.124 0.000 2.192 35 F HA 0.001 4.529 4.527 0.001 0.000 0.301 35 F C 1.066 176.631 175.800 -0.392 0.000 1.079 35 F CA 0.999 58.808 58.000 -0.319 0.000 1.303 35 F CB -0.343 38.369 39.000 -0.480 0.000 1.024 35 F HN 0.210 nan 8.300 nan 0.000 0.494 36 F N -1.437 118.556 119.950 0.072 0.000 2.660 36 F HA 0.120 4.648 4.527 0.001 0.000 0.302 36 F C 1.609 177.384 175.800 -0.041 0.000 1.103 36 F CA -0.393 57.595 58.000 -0.020 0.000 1.340 36 F CB -1.137 37.941 39.000 0.130 0.000 1.048 36 F HN -0.039 nan 8.300 nan 0.000 0.551 37 F N 2.805 122.605 119.950 -0.250 0.000 2.095 37 F HA -0.117 4.411 4.527 0.001 0.000 0.298 37 F C -0.669 174.980 175.800 -0.251 0.000 1.104 37 F CA 1.586 59.287 58.000 -0.497 0.000 1.232 37 F CB -1.389 37.113 39.000 -0.830 0.000 0.987 37 F HN -0.087 nan 8.300 nan 0.000 0.475 38 P HA -0.173 nan 4.420 nan 0.000 0.217 38 P C 1.877 179.026 177.300 -0.251 0.000 1.150 38 P CA 1.236 64.205 63.100 -0.219 0.000 0.832 38 P CB -0.128 31.448 31.700 -0.206 0.000 0.787 39 L N -0.254 120.844 121.223 -0.209 0.000 2.056 39 L HA -0.062 4.279 4.340 0.001 0.000 0.207 39 L C 2.272 179.035 176.870 -0.179 0.000 1.078 39 L CA 1.917 56.643 54.840 -0.190 0.000 0.749 39 L CB -1.515 40.461 42.059 -0.139 0.000 0.901 39 L HN -0.121 nan 8.230 nan 0.000 0.433 40 A N -0.488 122.247 122.820 -0.141 0.000 1.892 40 A HA -0.233 4.088 4.320 0.001 0.000 0.218 40 A C 2.270 179.729 177.584 -0.208 0.000 1.188 40 A CA 1.962 53.917 52.037 -0.137 0.000 0.631 40 A CB -0.540 18.444 19.000 -0.027 0.000 0.822 40 A HN 0.423 nan 8.150 nan 0.000 0.447 41 K N -0.358 119.851 120.400 -0.318 0.000 2.097 41 K HA -0.012 4.309 4.320 0.001 0.000 0.205 41 K C 2.240 178.726 176.600 -0.191 0.000 1.050 41 K CA 1.256 57.373 56.287 -0.283 0.000 0.938 41 K CB -0.640 31.643 32.500 -0.361 0.000 0.718 41 K HN 0.472 nan 8.250 nan 0.000 0.442 42 A N 1.103 123.809 122.820 -0.189 0.000 1.968 42 A HA -0.035 4.286 4.320 0.001 0.000 0.217 42 A C 2.152 179.652 177.584 -0.140 0.000 1.169 42 A CA 0.987 52.930 52.037 -0.157 0.000 0.638 42 A CB -0.342 18.556 19.000 -0.171 0.000 0.812 42 A HN 0.165 nan 8.150 nan 0.000 0.446 43 L N -0.986 120.148 121.223 -0.148 0.000 2.416 43 L HA 0.208 4.548 4.340 0.001 0.000 0.216 43 L C 1.472 178.282 176.870 -0.100 0.000 1.098 43 L CA 0.056 54.819 54.840 -0.129 0.000 0.840 43 L CB -0.382 41.586 42.059 -0.151 0.000 0.981 43 L HN 0.356 nan 8.230 nan 0.000 0.462 44 A N 1.101 123.861 122.820 -0.100 0.000 2.386 44 A HA 0.269 4.590 4.320 0.001 0.000 0.248 44 A C -1.283 176.261 177.584 -0.065 0.000 1.082 44 A CA -0.777 51.213 52.037 -0.077 0.000 0.789 44 A CB -0.260 18.692 19.000 -0.080 0.000 1.025 44 A HN 0.047 nan 8.150 nan 0.000 0.490 45 P HA 0.098 nan 4.420 nan 0.000 0.240 45 P C 0.994 178.274 177.300 -0.033 0.000 1.190 45 P CA 1.071 64.148 63.100 -0.038 0.000 0.781 45 P CB 0.302 31.986 31.700 -0.028 0.000 0.931 46 A N -0.071 122.728 122.820 -0.035 0.000 2.014 46 A HA 0.144 4.464 4.320 0.001 0.000 0.218 46 A C 1.053 178.621 177.584 -0.027 0.000 1.163 46 A CA 0.907 52.928 52.037 -0.025 0.000 0.652 46 A CB -0.307 18.679 19.000 -0.023 0.000 0.808 46 A HN 0.128 nan 8.150 nan 0.000 0.449 47 V N 0.014 119.902 119.914 -0.044 0.000 2.638 47 V HA 0.306 4.427 4.120 0.001 0.000 0.306 47 V C -0.654 175.401 176.094 -0.066 0.000 1.052 47 V CA -0.814 61.456 62.300 -0.049 0.000 0.885 47 V CB 1.876 33.662 31.823 -0.061 0.000 0.999 47 V HN 0.456 nan 8.190 nan 0.000 0.424 48 E N 3.273 123.434 120.200 -0.064 0.000 2.109 48 E HA 0.495 4.846 4.350 0.001 0.000 0.278 48 E C -1.129 175.402 176.600 -0.115 0.000 0.954 48 E CA -0.446 55.905 56.400 -0.081 0.000 0.779 48 E CB 1.747 31.409 29.700 -0.065 0.000 1.093 48 E HN 0.504 nan 8.360 nan 0.000 0.401 49 V N 6.452 126.293 119.914 -0.121 0.000 2.488 49 V HA 0.142 4.262 4.120 0.001 0.000 0.277 49 V C 0.164 176.157 176.094 -0.168 0.000 1.046 49 V CA -0.188 62.025 62.300 -0.144 0.000 0.986 49 V CB 0.804 32.558 31.823 -0.115 0.000 0.989 49 V HN 0.617 nan 8.190 nan 0.000 0.475 50 L N 5.429 126.524 121.223 -0.212 0.000 2.301 50 L HA 0.657 4.998 4.340 0.001 0.000 0.278 50 L C 0.360 177.113 176.870 -0.195 0.000 1.022 50 L CA -0.384 54.313 54.840 -0.237 0.000 0.854 50 L CB 1.247 43.103 42.059 -0.338 0.000 1.226 50 L HN 0.682 nan 8.230 nan 0.000 0.429 51 A N 3.784 126.506 122.820 -0.164 0.000 2.289 51 A HA 0.601 4.921 4.320 0.001 0.000 0.298 51 A C -0.056 177.507 177.584 -0.035 0.000 1.208 51 A CA -0.405 51.606 52.037 -0.044 0.000 0.845 51 A CB 0.839 19.965 19.000 0.211 0.000 1.125 51 A HN 0.419 nan 8.150 nan 0.000 0.517 52 V N 3.129 123.027 119.914 -0.026 0.000 2.488 52 V HA 0.192 4.312 4.120 0.001 0.000 0.277 52 V C 0.319 176.295 176.094 -0.197 0.000 1.046 52 V CA -0.062 62.204 62.300 -0.057 0.000 0.986 52 V CB 1.036 32.835 31.823 -0.040 0.000 0.989 52 V HN 0.943 nan 8.190 nan 0.000 0.475 53 Q N 4.645 124.362 119.800 -0.138 0.000 2.430 53 Q HA 0.375 4.715 4.340 0.001 0.000 0.245 53 Q C -1.120 174.689 176.000 -0.318 0.000 1.021 53 Q CA -0.306 55.368 55.803 -0.215 0.000 0.867 53 Q CB 0.448 29.109 28.738 -0.129 0.000 1.210 53 Q HN 0.619 nan 8.270 nan 0.000 0.487 54 Y N 3.789 124.003 120.300 -0.143 0.000 2.379 54 Y HA 0.281 4.832 4.550 0.001 0.000 0.337 54 Y C -1.764 173.888 175.900 -0.414 0.000 1.238 54 Y CA -2.475 55.435 58.100 -0.316 0.000 1.405 54 Y CB -0.218 38.199 38.460 -0.070 0.000 1.310 54 Y HN 0.578 nan 8.280 nan 0.000 0.569 55 P HA 0.084 nan 4.420 nan 0.000 0.265 55 P C 0.735 177.986 177.300 -0.081 0.000 1.187 55 P CA 1.811 64.766 63.100 -0.242 0.000 0.766 55 P CB 0.483 32.071 31.700 -0.187 0.000 0.820 56 G N 1.361 110.119 108.800 -0.069 0.000 2.194 56 G HA2 -0.183 3.778 3.960 0.001 0.000 0.236 56 G HA3 -0.183 3.778 3.960 0.001 0.000 0.236 56 G C 0.075 174.951 174.900 -0.041 0.000 0.987 56 G CA -0.470 44.608 45.100 -0.038 0.000 0.635 56 G HN 0.502 nan 8.290 nan 0.000 0.520 57 R N 0.772 121.243 120.500 -0.048 0.000 2.294 57 R HA 0.558 4.899 4.340 0.001 0.000 0.319 57 R C 1.258 177.522 176.300 -0.059 0.000 0.984 57 R CA -0.173 55.904 56.100 -0.038 0.000 0.861 57 R CB 1.083 31.368 30.300 -0.025 0.000 1.104 57 R HN 0.485 nan 8.270 nan 0.000 0.451 58 Q N 1.200 120.967 119.800 -0.055 0.000 2.286 58 Q HA -0.324 4.016 4.340 0.001 0.000 0.417 58 Q C 0.991 176.952 176.000 -0.066 0.000 0.587 58 Q CA 2.467 58.238 55.803 -0.052 0.000 0.976 58 Q CB -1.043 27.680 28.738 -0.025 0.000 2.322 58 Q HN 0.868 nan 8.270 nan 0.000 0.927 59 D N 1.182 121.556 120.400 -0.043 0.000 2.310 59 D HA -0.136 4.505 4.640 0.001 0.000 0.212 59 D C 1.155 177.430 176.300 -0.042 0.000 0.965 59 D CA 1.162 55.142 54.000 -0.033 0.000 0.879 59 D CB -0.235 40.559 40.800 -0.011 0.000 0.921 59 D HN 0.395 nan 8.370 nan 0.000 0.510 60 R N 0.790 121.247 120.500 -0.071 0.000 2.480 60 R HA 0.178 4.518 4.340 0.001 0.000 0.277 60 R C 2.017 178.262 176.300 -0.090 0.000 1.008 60 R CA -0.230 55.822 56.100 -0.081 0.000 1.090 60 R CB 0.004 30.222 30.300 -0.135 0.000 1.234 60 R HN 0.292 nan 8.270 nan 0.000 0.549 61 R N 0.082 120.492 120.500 -0.150 0.000 2.152 61 R HA -0.111 4.229 4.340 0.001 0.000 0.232 61 R C 0.742 176.908 176.300 -0.224 0.000 1.117 61 R CA 1.224 57.195 56.100 -0.215 0.000 0.981 61 R CB -0.289 29.830 30.300 -0.302 0.000 0.870 61 R HN 0.352 nan 8.270 nan 0.000 0.451 62 H N 0.957 120.018 119.070 -0.015 0.000 2.535 62 H HA 0.183 4.740 4.556 0.001 0.000 0.273 62 H C -0.075 175.248 175.328 -0.008 0.000 0.983 62 H CA 0.205 56.248 56.048 -0.008 0.000 1.238 62 H CB 0.145 29.903 29.762 -0.007 0.000 1.412 62 H HN 0.412 nan 8.280 nan 0.000 0.562 63 E N 3.240 123.482 120.200 0.071 0.000 2.338 63 E HA 0.106 4.456 4.350 0.001 0.000 0.272 63 E C -2.204 174.410 176.600 0.023 0.000 1.029 63 E CA -1.925 54.496 56.400 0.035 0.000 0.872 63 E CB 0.604 30.298 29.700 -0.011 0.000 1.015 63 E HN 0.175 nan 8.360 nan 0.000 0.417 64 P HA 0.074 nan 4.420 nan 0.000 0.268 64 P C -2.513 174.803 177.300 0.027 0.000 1.205 64 P CA -1.226 61.893 63.100 0.033 0.000 0.771 64 P CB -0.204 31.520 31.700 0.041 0.000 0.858 65 P HA 0.031 nan 4.420 nan 0.000 0.269 65 P C -0.344 176.982 177.300 0.042 0.000 1.209 65 P CA 0.029 63.145 63.100 0.025 0.000 0.776 65 P CB 0.246 31.961 31.700 0.026 0.000 0.876 66 V N 3.719 123.666 119.914 0.055 0.000 2.470 66 V HA 0.010 4.130 4.120 0.001 0.000 0.276 66 V C 1.373 177.497 176.094 0.050 0.000 1.040 66 V CA 0.415 62.766 62.300 0.085 0.000 1.008 66 V CB 0.435 32.357 31.823 0.164 0.000 0.990 66 V HN 0.687 nan 8.190 nan 0.000 0.477 67 D N 2.725 123.157 120.400 0.052 0.000 2.340 67 D HA 0.010 4.650 4.640 0.001 0.000 0.220 67 D C 0.590 176.915 176.300 0.041 0.000 1.039 67 D CA 0.363 54.388 54.000 0.041 0.000 0.866 67 D CB 0.423 41.249 40.800 0.044 0.000 0.913 67 D HN 0.579 nan 8.370 nan 0.000 0.523 68 S N -0.973 114.754 115.700 0.045 0.000 2.564 68 S HA 0.385 4.855 4.470 0.001 0.000 0.274 68 S C 0.879 175.509 174.600 0.050 0.000 1.124 68 S CA -0.874 57.358 58.200 0.054 0.000 0.869 68 S CB 1.191 64.430 63.200 0.065 0.000 1.105 68 S HN -0.160 nan 8.310 nan 0.000 0.472 69 I N 1.922 122.534 120.570 0.069 0.000 2.208 69 I HA -0.086 4.084 4.170 0.001 0.000 0.245 69 I C 2.595 178.760 176.117 0.080 0.000 1.097 69 I CA 2.272 63.607 61.300 0.058 0.000 1.363 69 I CB -2.056 35.995 38.000 0.086 0.000 1.051 69 I HN 0.976 nan 8.210 nan 0.000 0.413 70 G N 0.551 109.415 108.800 0.107 0.000 2.422 70 G HA2 -0.171 3.789 3.960 0.001 0.000 0.218 70 G HA3 -0.171 3.789 3.960 0.001 0.000 0.218 70 G C 1.753 176.690 174.900 0.061 0.000 1.146 70 G CA 0.863 46.015 45.100 0.087 0.000 0.769 70 G HN 0.487 nan 8.290 nan 0.000 0.547 71 G N 0.785 109.624 108.800 0.065 0.000 2.402 71 G HA2 -0.111 3.849 3.960 0.001 0.000 0.216 71 G HA3 -0.111 3.849 3.960 0.001 0.000 0.216 71 G C 1.809 176.757 174.900 0.080 0.000 1.162 71 G CA 0.703 45.845 45.100 0.070 0.000 0.777 71 G HN 0.420 nan 8.290 nan 0.000 0.539 72 L N 0.452 121.728 121.223 0.088 0.000 2.056 72 L HA -0.071 4.270 4.340 0.001 0.000 0.207 72 L C 3.229 180.120 176.870 0.035 0.000 1.078 72 L CA 1.583 56.496 54.840 0.120 0.000 0.749 72 L CB -0.741 41.372 42.059 0.089 0.000 0.901 72 L HN 0.158 nan 8.230 nan 0.000 0.433 73 T N -0.569 114.004 114.554 0.031 0.000 2.684 73 T HA -0.168 4.183 4.350 0.001 0.000 0.267 73 T C 1.713 176.394 174.700 -0.032 0.000 1.036 73 T CA 1.530 63.635 62.100 0.009 0.000 1.148 73 T CB -0.333 68.553 68.868 0.030 0.000 0.863 73 T HN 0.264 nan 8.240 nan 0.000 0.436 74 N N 1.038 119.727 118.700 -0.018 0.000 2.061 74 N HA -0.088 4.653 4.740 0.001 0.000 0.193 74 N C 2.041 177.499 175.510 -0.087 0.000 1.030 74 N CA 1.291 54.323 53.050 -0.030 0.000 0.856 74 N CB -0.277 38.209 38.487 -0.000 0.000 1.023 74 N HN 0.407 nan 8.380 nan 0.000 0.424 75 R N 0.204 120.616 120.500 -0.147 0.000 2.075 75 R HA 0.092 4.433 4.340 0.001 0.000 0.232 75 R C 2.296 178.278 176.300 -0.531 0.000 1.126 75 R CA 0.638 56.538 56.100 -0.333 0.000 0.963 75 R CB -0.330 29.730 30.300 -0.400 0.000 0.858 75 R HN 0.188 nan 8.270 nan 0.000 0.435 76 L N 0.541 121.488 121.223 -0.460 0.000 2.201 76 L HA -0.144 4.196 4.340 0.001 0.000 0.212 76 L C 2.135 178.903 176.870 -0.171 0.000 1.105 76 L CA 0.883 55.511 54.840 -0.353 0.000 0.775 76 L CB -0.240 41.734 42.059 -0.143 0.000 0.913 76 L HN 0.214 nan 8.230 nan 0.000 0.440 77 L N -0.700 120.455 121.223 -0.114 0.000 2.083 77 L HA -0.201 4.139 4.340 0.001 0.000 0.209 77 L C 2.650 179.497 176.870 -0.039 0.000 1.083 77 L CA 1.016 55.826 54.840 -0.050 0.000 0.752 77 L CB -0.428 41.611 42.059 -0.033 0.000 0.899 77 L HN 0.285 nan 8.230 nan 0.000 0.433 78 E N -0.300 119.859 120.200 -0.069 0.000 2.072 78 E HA -0.122 4.229 4.350 0.001 0.000 0.190 78 E C 2.404 178.990 176.600 -0.023 0.000 0.982 78 E CA 0.941 57.335 56.400 -0.010 0.000 0.803 78 E CB -0.423 29.302 29.700 0.041 0.000 0.755 78 E HN 0.281 nan 8.360 nan 0.000 0.453 79 V N 1.617 121.451 119.914 -0.134 0.000 2.380 79 V HA -0.234 3.887 4.120 0.001 0.000 0.251 79 V C 2.309 178.473 176.094 0.117 0.000 1.063 79 V CA 1.494 63.747 62.300 -0.078 0.000 1.055 79 V CB -0.500 31.205 31.823 -0.197 0.000 0.657 79 V HN 0.205 nan 8.190 nan 0.000 0.455 80 L N -1.101 120.195 121.223 0.122 0.000 2.592 80 L HA 0.109 4.450 4.340 0.001 0.000 0.227 80 L C 2.489 179.499 176.870 0.233 0.000 1.127 80 L CA 0.222 55.240 54.840 0.297 0.000 0.884 80 L CB -0.466 41.697 42.059 0.173 0.000 1.065 80 L HN 0.208 nan 8.230 nan 0.000 0.457 81 R N 1.016 121.558 120.500 0.070 0.000 2.119 81 R HA -0.174 4.167 4.340 0.001 0.000 0.246 81 R C -0.495 175.746 176.300 -0.098 0.000 1.146 81 R CA 1.537 57.636 56.100 -0.001 0.000 0.962 81 R CB -1.530 28.763 30.300 -0.011 0.000 0.863 81 R HN 0.356 nan 8.270 nan 0.000 0.442 82 P HA -0.055 nan 4.420 nan 0.000 0.242 82 P C -0.034 176.906 177.300 -0.599 0.000 1.197 82 P CA 0.913 63.711 63.100 -0.504 0.000 0.765 82 P CB -0.017 31.265 31.700 -0.696 0.000 0.936 83 F N -1.533 118.419 119.950 0.004 0.000 2.668 83 F HA 0.357 4.885 4.527 0.001 0.000 0.297 83 F C 1.992 177.796 175.800 0.006 0.000 1.124 83 F CA -0.418 57.585 58.000 0.005 0.000 1.353 83 F CB -0.282 38.720 39.000 0.004 0.000 0.992 83 F HN -0.094 nan 8.300 nan 0.000 0.524 84 G N 0.092 108.944 108.800 0.088 0.000 2.848 84 G HA2 -0.170 3.791 3.960 0.001 0.000 0.208 84 G HA3 -0.170 3.791 3.960 0.001 0.000 0.208 84 G C 1.333 176.264 174.900 0.052 0.000 1.152 84 G CA 0.593 45.732 45.100 0.065 0.000 0.789 84 G HN 0.432 nan 8.290 nan 0.000 0.531 85 D N 0.002 120.436 120.400 0.056 0.000 2.347 85 D HA -0.014 4.627 4.640 0.001 0.000 0.213 85 D C 0.915 177.247 176.300 0.053 0.000 0.985 85 D CA 0.281 54.307 54.000 0.044 0.000 0.879 85 D CB 0.386 41.206 40.800 0.034 0.000 0.919 85 D HN 0.244 nan 8.370 nan 0.000 0.526 86 R N 0.028 120.572 120.500 0.074 0.000 2.799 86 R HA 0.479 4.819 4.340 0.001 0.000 0.270 86 R C -2.943 173.398 176.300 0.067 0.000 1.010 86 R CA -1.870 54.268 56.100 0.063 0.000 0.916 86 R CB 0.184 30.521 30.300 0.062 0.000 1.228 86 R HN -0.141 nan 8.270 nan 0.000 0.469 87 P HA 0.082 nan 4.420 nan 0.000 0.267 87 P C -0.831 176.505 177.300 0.060 0.000 1.200 87 P CA -0.065 63.069 63.100 0.058 0.000 0.772 87 P CB 0.503 32.236 31.700 0.056 0.000 0.855 88 L N 1.761 123.022 121.223 0.062 0.000 2.362 88 L HA 0.766 5.106 4.340 0.001 0.000 0.275 88 L C -0.797 176.115 176.870 0.070 0.000 0.998 88 L CA -0.537 54.334 54.840 0.053 0.000 0.820 88 L CB 1.462 43.555 42.059 0.056 0.000 1.270 88 L HN 0.411 nan 8.230 nan 0.000 0.415 89 A N 5.146 128.017 122.820 0.086 0.000 2.386 89 A HA 0.884 5.204 4.320 0.001 0.000 0.308 89 A C -1.515 176.161 177.584 0.153 0.000 1.128 89 A CA -0.641 51.484 52.037 0.148 0.000 0.789 89 A CB 1.570 20.713 19.000 0.239 0.000 1.325 89 A HN 0.653 nan 8.150 nan 0.000 0.437 90 L N 0.647 121.992 121.223 0.202 0.000 2.365 90 L HA 0.654 4.995 4.340 0.001 0.000 0.273 90 L C -1.035 176.046 176.870 0.352 0.000 1.000 90 L CA -0.235 54.723 54.840 0.196 0.000 0.819 90 L CB 1.918 44.050 42.059 0.122 0.000 1.284 90 L HN 0.708 nan 8.230 nan 0.000 0.418 91 F N 1.584 121.622 119.950 0.148 0.000 2.529 91 F HA 0.852 5.379 4.527 0.001 0.000 0.320 91 F C -0.088 175.791 175.800 0.132 0.000 1.118 91 F CA -0.444 57.673 58.000 0.194 0.000 0.915 91 F CB 1.928 40.972 39.000 0.075 0.000 1.161 91 F HN 0.374 nan 8.300 nan 0.000 0.445 92 G N 3.285 111.793 108.800 -0.486 0.000 2.667 92 G HA2 0.445 4.405 3.960 0.001 0.000 0.298 92 G HA3 0.445 4.405 3.960 0.001 0.000 0.298 92 G C -2.456 172.266 174.900 -0.297 0.000 1.377 92 G CA -0.748 44.237 45.100 -0.190 0.000 0.964 92 G HN 0.856 nan 8.290 nan 0.000 0.493 93 H N 0.940 120.014 119.070 0.006 0.000 2.481 93 H HA 0.681 5.237 4.556 0.001 0.000 0.333 93 H C 0.535 175.919 175.328 0.095 0.000 1.066 93 H CA 0.870 56.941 56.048 0.038 0.000 1.209 93 H CB 1.410 31.281 29.762 0.182 0.000 1.445 93 H HN 0.925 nan 8.280 nan 0.000 0.488 97 A N 1.232 124.070 122.820 0.030 0.000 1.902 97 A HA 0.143 4.464 4.320 0.001 0.000 0.217 97 A C 2.246 179.907 177.584 0.128 0.000 1.181 97 A CA 1.801 53.840 52.037 0.004 0.000 0.623 97 A CB -0.364 18.617 19.000 -0.031 0.000 0.818 97 A HN 0.307 nan 8.150 nan 0.000 0.443 98 I N -0.008 120.598 120.570 0.059 0.000 2.315 98 I HA -0.177 3.993 4.170 0.001 0.000 0.248 98 I C 2.368 178.479 176.117 -0.010 0.000 1.117 98 I CA 1.033 62.300 61.300 -0.056 0.000 1.404 98 I CB -1.122 36.619 38.000 -0.431 0.000 1.071 98 I HN 0.311 nan 8.210 nan 0.000 0.419 99 I N 0.531 121.106 120.570 0.007 0.000 2.252 99 I HA -0.178 3.993 4.170 0.001 0.000 0.245 99 I C 2.681 178.859 176.117 0.101 0.000 1.102 99 I CA 1.399 62.731 61.300 0.053 0.000 1.385 99 I CB -0.915 37.143 38.000 0.096 0.000 1.064 99 I HN 0.204 nan 8.210 nan 0.000 0.414 100 G N 0.316 109.189 108.800 0.122 0.000 2.440 100 G HA2 -0.351 3.610 3.960 0.001 0.000 0.218 100 G HA3 -0.351 3.610 3.960 0.001 0.000 0.218 100 G C 1.655 176.653 174.900 0.162 0.000 1.154 100 G CA 1.011 46.185 45.100 0.123 0.000 0.767 100 G HN 0.391 nan 8.290 nan 0.000 0.552 101 Y N 1.501 121.863 120.300 0.104 0.000 2.163 101 Y HA -0.059 4.492 4.550 0.001 0.000 0.288 101 Y C 2.790 178.767 175.900 0.129 0.000 1.136 101 Y CA 1.951 60.152 58.100 0.168 0.000 1.147 101 Y CB -0.071 38.566 38.460 0.295 0.000 0.987 101 Y HN 0.168 nan 8.280 nan 0.000 0.509 102 E N 0.550 120.762 120.200 0.020 0.000 2.077 102 E HA -0.198 4.152 4.350 0.001 0.000 0.193 102 E C 2.388 178.950 176.600 -0.063 0.000 0.989 102 E CA 1.445 57.808 56.400 -0.061 0.000 0.800 102 E CB -0.610 29.132 29.700 0.071 0.000 0.746 102 E HN 0.547 nan 8.360 nan 0.000 0.452 103 L N 0.537 121.756 121.223 -0.006 0.000 2.012 103 L HA -0.208 4.133 4.340 0.001 0.000 0.210 103 L C 2.580 179.436 176.870 -0.023 0.000 1.073 103 L CA 1.329 56.168 54.840 -0.002 0.000 0.748 103 L CB -0.550 41.526 42.059 0.029 0.000 0.891 103 L HN 0.078 nan 8.230 nan 0.000 0.431 104 A N -0.097 122.706 122.820 -0.027 0.000 1.908 104 A HA -0.187 4.134 4.320 0.001 0.000 0.218 104 A C 2.251 179.790 177.584 -0.076 0.000 1.181 104 A CA 1.501 53.520 52.037 -0.030 0.000 0.627 104 A CB -0.721 18.283 19.000 0.007 0.000 0.818 104 A HN 0.369 nan 8.150 nan 0.000 0.445 105 L N -1.020 120.100 121.223 -0.172 0.000 2.046 105 L HA -0.104 4.236 4.340 0.001 0.000 0.208 105 L C 1.716 178.534 176.870 -0.087 0.000 1.077 105 L CA 0.731 55.469 54.840 -0.169 0.000 0.747 105 L CB -0.353 41.529 42.059 -0.294 0.000 0.896 105 L HN 0.307 nan 8.230 nan 0.000 0.432 109 E N 0.416 120.611 120.200 -0.009 0.000 2.274 109 E HA 0.084 4.434 4.350 0.001 0.000 0.194 109 E C 1.448 178.043 176.600 -0.009 0.000 0.996 109 E CA 0.963 57.357 56.400 -0.009 0.000 0.840 109 E CB -0.054 29.640 29.700 -0.011 0.000 0.772 109 E HN 0.357 nan 8.360 nan 0.000 0.491 110 A N -0.019 122.796 122.820 -0.008 0.000 2.208 110 A HA 0.195 4.516 4.320 0.001 0.000 0.209 110 A C 1.631 179.212 177.584 -0.006 0.000 1.161 110 A CA 0.893 52.925 52.037 -0.008 0.000 0.782 110 A CB -0.106 18.889 19.000 -0.008 0.000 0.816 110 A HN 0.319 nan 8.150 nan 0.000 0.477 111 G N -1.970 106.827 108.800 -0.005 0.000 2.141 111 G HA2 -0.149 3.812 3.960 0.001 0.000 0.231 111 G HA3 -0.149 3.812 3.960 0.001 0.000 0.231 111 G C -0.217 174.684 174.900 0.001 0.000 0.984 111 G CA 0.196 45.294 45.100 -0.004 0.000 0.660 111 G HN 0.368 nan 8.290 nan 0.000 0.525 112 L N 0.972 122.199 121.223 0.007 0.000 2.325 112 L HA 0.641 4.982 4.340 0.001 0.000 0.278 112 L C -1.766 175.116 176.870 0.019 0.000 1.023 112 L CA -2.129 52.722 54.840 0.017 0.000 0.811 112 L CB 1.130 43.205 42.059 0.027 0.000 1.249 112 L HN -0.142 nan 8.230 nan 0.000 0.431 113 P HA 0.121 nan 4.420 nan 0.000 0.267 113 P C -0.727 176.588 177.300 0.025 0.000 1.200 113 P CA -0.304 62.811 63.100 0.025 0.000 0.772 113 P CB 0.486 32.206 31.700 0.033 0.000 0.855 114 A N 4.947 127.778 122.820 0.019 0.000 2.498 114 A HA 0.337 4.658 4.320 0.001 0.000 0.239 114 A C -1.732 175.866 177.584 0.024 0.000 1.068 114 A CA -0.757 51.289 52.037 0.016 0.000 0.766 114 A CB -1.172 17.833 19.000 0.009 0.000 1.003 114 A HN 0.448 nan 8.150 nan 0.000 0.497 115 P HA 0.176 nan 4.420 nan 0.000 0.272 115 P C 0.855 178.173 177.300 0.030 0.000 1.230 115 P CA -0.016 63.105 63.100 0.036 0.000 0.788 115 P CB 0.801 32.524 31.700 0.038 0.000 0.949 116 V N -2.370 117.575 119.914 0.053 0.000 3.506 116 V HA 0.235 4.356 4.120 0.001 0.000 0.263 116 V C 0.518 176.646 176.094 0.057 0.000 1.203 116 V CA 0.811 63.144 62.300 0.055 0.000 1.133 116 V CB -1.447 30.424 31.823 0.080 0.000 0.802 116 V HN 0.666 nan 8.190 nan 0.000 0.459 117 H N -0.976 118.057 119.070 -0.062 0.000 3.121 117 H HA 0.620 5.177 4.556 0.001 0.000 0.337 117 H C -1.824 173.374 175.328 -0.217 0.000 1.198 117 H CA -0.611 55.320 56.048 -0.196 0.000 1.274 117 H CB 1.947 31.537 29.762 -0.286 0.000 1.954 117 H HN 0.247 nan 8.280 nan 0.000 0.531 118 L N 4.645 125.744 121.223 -0.207 0.000 2.349 118 L HA 0.523 4.864 4.340 0.001 0.000 0.278 118 L C -1.810 174.920 176.870 -0.234 0.000 0.996 118 L CA -0.262 54.508 54.840 -0.117 0.000 0.825 118 L CB 0.457 42.476 42.059 -0.066 0.000 1.243 118 L HN 0.472 nan 8.230 nan 0.000 0.412 119 F N 4.806 124.832 119.950 0.128 0.000 2.385 119 F HA 0.696 5.223 4.527 0.001 0.000 0.360 119 F C 0.594 176.261 175.800 -0.222 0.000 1.122 119 F CA -0.467 57.587 58.000 0.090 0.000 1.090 119 F CB 1.570 40.852 39.000 0.470 0.000 1.150 119 F HN 0.629 nan 8.300 nan 0.000 0.472 120 A N 2.728 125.387 122.820 -0.268 0.000 2.256 120 A HA 0.590 4.911 4.320 0.001 0.000 0.317 120 A C -0.212 177.219 177.584 -0.254 0.000 1.318 120 A CA -0.483 51.223 52.037 -0.551 0.000 0.894 120 A CB 0.772 18.879 19.000 -1.488 0.000 1.165 120 A HN 0.574 nan 8.150 nan 0.000 0.525 121 S N 2.029 117.651 115.700 -0.130 0.000 2.472 121 S HA 0.576 5.046 4.470 0.001 0.000 0.303 121 S C 0.930 175.622 174.600 0.154 0.000 1.099 121 S CA 0.531 58.874 58.200 0.239 0.000 1.077 121 S CB 0.779 64.182 63.200 0.338 0.000 1.031 121 S HN 2.405 nan 8.310 nan 0.000 0.487 122 G N 2.927 111.912 108.800 0.308 0.000 2.273 122 G HA2 -0.224 3.737 3.960 0.001 0.000 0.280 122 G HA3 -0.224 3.737 3.960 0.001 0.000 0.280 122 G C -0.155 174.743 174.900 -0.003 0.000 1.047 122 G CA 0.845 46.002 45.100 0.095 0.000 0.869 122 G HN 0.869 nan 8.290 nan 0.000 0.502 123 R N -0.624 119.939 120.500 0.104 0.000 2.535 123 R HA 0.532 4.872 4.340 0.001 0.000 0.274 123 R C 0.515 177.000 176.300 0.308 0.000 1.090 123 R CA -0.804 55.391 56.100 0.157 0.000 0.930 123 R CB 0.881 31.276 30.300 0.157 0.000 1.223 123 R HN 0.518 nan 8.270 nan 0.000 0.441 124 R N 3.065 123.643 120.500 0.130 0.000 2.738 124 R HA 0.580 4.921 4.340 0.001 0.000 0.268 124 R C -0.335 175.810 176.300 -0.258 0.000 1.062 124 R CA 0.013 56.125 56.100 0.020 0.000 1.158 124 R CB 0.452 30.707 30.300 -0.074 0.000 1.046 124 R HN 0.579 nan 8.270 nan 0.000 0.493 125 A N 2.972 125.382 122.820 -0.684 0.000 2.555 125 A HA 0.127 4.447 4.320 0.001 0.000 0.233 125 A C -1.510 175.350 177.584 -1.207 0.000 1.060 125 A CA -1.176 49.887 52.037 -1.624 0.000 0.759 125 A CB -0.158 18.222 19.000 -1.032 0.000 0.995 125 A HN 0.726 nan 8.150 nan 0.000 0.506 126 P HA -0.172 nan 4.420 nan 0.000 0.217 126 P C 1.494 178.358 177.300 -0.727 0.000 1.148 126 P CA 2.002 64.557 63.100 -0.909 0.000 0.828 126 P CB 0.034 31.063 31.700 -1.118 0.000 0.783 127 S N -2.284 112.906 115.700 -0.850 0.000 2.561 127 S HA 0.036 4.507 4.470 0.001 0.000 0.225 127 S C 0.995 175.356 174.600 -0.398 0.000 0.977 127 S CA 0.198 57.843 58.200 -0.924 0.000 0.926 127 S CB -0.531 62.443 63.200 -0.376 0.000 0.769 127 S HN -0.075 nan 8.310 nan 0.000 0.533 128 R N 1.808 122.123 120.500 -0.309 0.000 2.202 128 R HA 0.337 4.678 4.340 0.001 0.000 0.334 128 R C -0.967 175.298 176.300 -0.058 0.000 1.036 128 R CA -0.633 55.379 56.100 -0.148 0.000 0.878 128 R CB -0.018 30.183 30.300 -0.165 0.000 1.067 128 R HN 0.511 nan 8.270 nan 0.000 0.457 129 Y N 3.176 123.417 120.300 -0.097 0.000 2.310 129 Y HA 0.373 4.924 4.550 0.001 0.000 0.326 129 Y C -0.271 175.602 175.900 -0.045 0.000 1.151 129 Y CA -0.343 57.722 58.100 -0.059 0.000 1.195 129 Y CB 0.985 39.423 38.460 -0.036 0.000 1.210 129 Y HN 0.307 nan 8.280 nan 0.000 0.483 130 R N 4.385 124.364 120.500 -0.869 0.000 2.686 130 R HA 0.180 4.521 4.340 0.001 0.000 0.283 130 R C -1.076 174.601 176.300 -1.039 0.000 0.978 130 R CA -0.959 54.701 56.100 -0.732 0.000 0.897 130 R CB 1.778 31.877 30.300 -0.335 0.000 1.192 130 R HN 0.822 nan 8.270 nan 0.000 0.457 131 D N 0.789 120.827 120.400 -0.603 0.000 2.380 131 D HA 0.006 4.646 4.640 0.001 0.000 0.254 131 D C -0.483 175.725 176.300 -0.154 0.000 1.288 131 D CA 0.081 53.930 54.000 -0.252 0.000 1.008 131 D CB 0.731 41.533 40.800 0.004 0.000 1.099 131 D HN 0.267 nan 8.370 nan 0.000 0.537 132 D N 0.820 121.191 120.400 -0.048 0.000 2.548 132 D HA -0.074 4.567 4.640 0.001 0.000 0.231 132 D C 0.154 176.452 176.300 -0.003 0.000 1.142 132 D CA 0.374 54.372 54.000 -0.003 0.000 0.866 132 D CB 0.217 41.035 40.800 0.030 0.000 1.190 132 D HN 0.234 nan 8.370 nan 0.000 0.469 133 D N 1.029 121.446 120.400 0.029 0.000 2.533 133 D HA -0.087 4.554 4.640 0.001 0.000 0.236 133 D C 1.540 177.847 176.300 0.012 0.000 1.137 133 D CA -0.192 53.822 54.000 0.023 0.000 0.867 133 D CB 1.065 41.904 40.800 0.064 0.000 1.170 133 D HN 0.186 nan 8.370 nan 0.000 0.474 134 V N 3.139 123.054 119.914 0.002 0.000 2.469 134 V HA -0.225 3.896 4.120 0.001 0.000 0.251 134 V C 1.988 178.085 176.094 0.004 0.000 1.064 134 V CA 1.376 63.678 62.300 0.003 0.000 1.066 134 V CB -0.575 31.250 31.823 0.002 0.000 0.667 134 V HN 0.471 nan 8.190 nan 0.000 0.461 135 R N 1.236 121.738 120.500 0.003 0.000 2.299 135 R HA 0.382 4.723 4.340 0.001 0.000 0.197 135 R C 1.341 177.635 176.300 -0.010 0.000 0.971 135 R CA 0.541 56.640 56.100 -0.002 0.000 1.030 135 R CB -0.335 29.964 30.300 -0.001 0.000 0.932 135 R HN 0.793 nan 8.270 nan 0.000 0.477 136 G N 0.596 109.392 108.800 -0.007 0.000 2.698 136 G HA2 -0.180 3.781 3.960 0.001 0.000 0.233 136 G HA3 -0.180 3.781 3.960 0.001 0.000 0.233 136 G C -0.444 174.421 174.900 -0.059 0.000 1.352 136 G CA -0.332 44.756 45.100 -0.020 0.000 0.879 136 G HN 0.388 nan 8.290 nan 0.000 0.567 137 A N -0.531 122.214 122.820 -0.126 0.000 3.370 137 A HA 0.791 5.112 4.320 0.001 0.000 0.295 137 A C 0.460 177.897 177.584 -0.244 0.000 1.030 137 A CA 1.141 53.000 52.037 -0.296 0.000 0.883 137 A CB -0.095 18.500 19.000 -0.674 0.000 1.191 137 A HN 2.389 nan 8.150 nan 0.000 0.507 138 S N -0.151 115.466 115.700 -0.139 0.000 2.585 138 S HA 0.211 4.682 4.470 0.001 0.000 0.273 138 S C 0.472 175.012 174.600 -0.099 0.000 1.339 138 S CA 0.046 58.189 58.200 -0.096 0.000 1.028 138 S CB 0.805 63.971 63.200 -0.056 0.000 0.906 138 S HN 0.388 nan 8.310 nan 0.000 0.528 139 D N 1.677 122.034 120.400 -0.072 0.000 2.133 139 D HA -0.124 4.516 4.640 0.001 0.000 0.195 139 D C 1.768 178.046 176.300 -0.037 0.000 0.997 139 D CA 1.860 55.828 54.000 -0.052 0.000 0.840 139 D CB -0.370 40.411 40.800 -0.032 0.000 0.947 139 D HN 0.767 nan 8.370 nan 0.000 0.452 140 E N 0.192 120.374 120.200 -0.031 0.000 2.051 140 E HA -0.137 4.214 4.350 0.001 0.000 0.192 140 E C 2.066 178.658 176.600 -0.014 0.000 0.991 140 E CA 0.789 57.178 56.400 -0.019 0.000 0.799 140 E CB -0.121 29.570 29.700 -0.015 0.000 0.748 140 E HN 0.197 nan 8.360 nan 0.000 0.449 141 R N 0.445 120.932 120.500 -0.021 0.000 2.073 141 R HA -0.090 4.250 4.340 0.001 0.000 0.234 141 R C 2.178 178.484 176.300 0.009 0.000 1.134 141 R CA 1.182 57.278 56.100 -0.007 0.000 0.952 141 R CB -0.282 30.007 30.300 -0.018 0.000 0.850 141 R HN 0.184 nan 8.270 nan 0.000 0.433 142 L N 0.203 121.417 121.223 -0.016 0.000 2.046 142 L HA -0.142 4.199 4.340 0.001 0.000 0.208 142 L C 2.467 179.361 176.870 0.040 0.000 1.077 142 L CA 0.911 55.763 54.840 0.020 0.000 0.747 142 L CB -0.409 41.633 42.059 -0.030 0.000 0.896 142 L HN 0.096 nan 8.230 nan 0.000 0.432 143 V N 0.203 120.124 119.914 0.012 0.000 2.358 143 V HA -0.242 3.878 4.120 0.001 0.000 0.246 143 V C 2.780 178.874 176.094 -0.001 0.000 1.047 143 V CA 1.710 64.013 62.300 0.005 0.000 1.035 143 V CB -0.765 31.056 31.823 -0.004 0.000 0.658 143 V HN 0.461 nan 8.190 nan 0.000 0.452 144 A N -0.418 122.405 122.820 0.005 0.000 1.933 144 A HA -0.259 4.062 4.320 0.001 0.000 0.218 144 A C 2.162 179.750 177.584 0.006 0.000 1.175 144 A CA 1.958 53.998 52.037 0.005 0.000 0.628 144 A CB -0.457 18.550 19.000 0.012 0.000 0.814 144 A HN 0.615 nan 8.150 nan 0.000 0.444 145 E N -0.262 119.960 120.200 0.037 0.000 2.077 145 E HA -0.138 4.212 4.350 0.001 0.000 0.193 145 E C 1.938 178.456 176.600 -0.137 0.000 0.989 145 E CA 1.214 57.646 56.400 0.054 0.000 0.800 145 E CB -0.249 29.602 29.700 0.251 0.000 0.746 145 E HN 0.650 nan 8.360 nan 0.000 0.452 146 L N 0.343 121.488 121.223 -0.131 0.000 2.056 146 L HA -0.136 4.204 4.340 0.001 0.000 0.207 146 L C 2.713 179.498 176.870 -0.143 0.000 1.078 146 L CA 0.980 55.699 54.840 -0.201 0.000 0.749 146 L CB -0.394 41.619 42.059 -0.077 0.000 0.901 146 L HN 0.071 nan 8.230 nan 0.000 0.433 147 R N 0.965 121.416 120.500 -0.080 0.000 2.091 147 R HA -0.232 4.109 4.340 0.001 0.000 0.238 147 R C 2.356 178.614 176.300 -0.069 0.000 1.136 147 R CA 1.752 57.816 56.100 -0.060 0.000 0.959 147 R CB -0.147 30.131 30.300 -0.036 0.000 0.856 147 R HN 0.199 nan 8.270 nan 0.000 0.437 148 K N 0.554 120.913 120.400 -0.070 0.000 2.152 148 K HA -0.136 4.184 4.320 0.001 0.000 0.206 148 K C 1.999 178.551 176.600 -0.081 0.000 1.048 148 K CA 1.436 57.689 56.287 -0.057 0.000 0.933 148 K CB -0.091 32.392 32.500 -0.029 0.000 0.721 148 K HN 0.278 nan 8.250 nan 0.000 0.447 149 L N 0.022 121.160 121.223 -0.141 0.000 2.275 149 L HA -0.015 4.326 4.340 0.001 0.000 0.215 149 L C 1.383 178.198 176.870 -0.091 0.000 1.119 149 L CA 0.516 55.272 54.840 -0.139 0.000 0.790 149 L CB -1.047 40.876 42.059 -0.227 0.000 0.919 149 L HN 0.487 nan 8.230 nan 0.000 0.443 150 G N -0.353 108.398 108.800 -0.082 0.000 2.645 150 G HA2 0.032 3.992 3.960 0.001 0.000 0.246 150 G HA3 0.032 3.992 3.960 0.001 0.000 0.246 150 G C 0.420 175.277 174.900 -0.071 0.000 1.322 150 G CA -0.233 44.825 45.100 -0.071 0.000 0.898 150 G HN 0.898 nan 8.290 nan 0.000 0.573 151 G N -2.168 106.583 108.800 -0.081 0.000 2.645 151 G HA2 0.095 4.055 3.960 0.001 0.000 0.239 151 G HA3 0.095 4.055 3.960 0.001 0.000 0.239 151 G C 1.312 176.162 174.900 -0.084 0.000 1.331 151 G CA 1.481 46.524 45.100 -0.095 0.000 0.890 151 G HN 2.333 nan 8.290 nan 0.000 0.572 152 S N -0.882 114.763 115.700 -0.092 0.000 2.355 152 S HA -0.100 4.371 4.470 0.001 0.000 0.222 152 S C 1.911 176.480 174.600 -0.051 0.000 1.031 152 S CA 2.115 60.266 58.200 -0.082 0.000 0.993 152 S CB -0.433 62.709 63.200 -0.098 0.000 0.859 152 S HN 0.574 nan 8.310 nan 0.000 0.453 153 D N 1.345 121.727 120.400 -0.031 0.000 2.117 153 D HA -0.014 4.627 4.640 0.001 0.000 0.197 153 D C 2.171 178.452 176.300 -0.031 0.000 0.987 153 D CA 1.260 55.247 54.000 -0.021 0.000 0.829 153 D CB -0.548 40.251 40.800 -0.001 0.000 0.961 153 D HN 0.486 nan 8.370 nan 0.000 0.460 154 A N 1.370 124.166 122.820 -0.041 0.000 1.898 154 A HA 0.133 4.453 4.320 0.001 0.000 0.216 154 A C 1.607 179.166 177.584 -0.042 0.000 1.181 154 A CA 1.257 53.267 52.037 -0.045 0.000 0.620 154 A CB -0.641 18.326 19.000 -0.055 0.000 0.819 154 A HN 0.266 nan 8.150 nan 0.000 0.442 158 A N -0.336 122.470 122.820 -0.024 0.000 1.972 158 A HA -0.141 4.180 4.320 0.001 0.000 0.219 158 A C 0.933 178.505 177.584 -0.019 0.000 1.169 158 A CA 1.488 53.512 52.037 -0.022 0.000 0.635 158 A CB -0.341 18.644 19.000 -0.025 0.000 0.810 158 A HN 0.357 nan 8.150 nan 0.000 0.446 159 D N -0.315 120.074 120.400 -0.020 0.000 2.325 159 D HA 0.182 4.822 4.640 0.001 0.000 0.251 159 D C -1.494 174.798 176.300 -0.013 0.000 1.196 159 D CA -2.144 51.846 54.000 -0.016 0.000 0.866 159 D CB 1.253 42.042 40.800 -0.018 0.000 1.101 159 D HN 0.083 nan 8.370 nan 0.000 0.476 160 P HA -0.135 nan 4.420 nan 0.000 0.218 160 P C 0.878 178.175 177.300 -0.005 0.000 1.148 160 P CA 1.010 64.106 63.100 -0.007 0.000 0.822 160 P CB 0.536 32.233 31.700 -0.005 0.000 0.784 161 E N -0.303 119.895 120.200 -0.004 0.000 2.107 161 E HA -0.058 4.293 4.350 0.001 0.000 0.191 161 E C 2.206 178.801 176.600 -0.008 0.000 0.982 161 E CA 0.739 57.139 56.400 -0.000 0.000 0.809 161 E CB -0.402 29.301 29.700 0.006 0.000 0.756 161 E HN 0.254 nan 8.360 nan 0.000 0.459 162 L N 0.510 121.722 121.223 -0.017 0.000 2.109 162 L HA -0.142 4.199 4.340 0.001 0.000 0.207 162 L C 2.518 179.372 176.870 -0.026 0.000 1.086 162 L CA 0.237 55.059 54.840 -0.031 0.000 0.760 162 L CB -0.327 41.710 42.059 -0.037 0.000 0.910 162 L HN 0.179 nan 8.230 nan 0.000 0.437 163 L N 0.661 121.873 121.223 -0.017 0.000 2.012 163 L HA -0.073 4.267 4.340 0.001 0.000 0.210 163 L C 1.827 178.692 176.870 -0.008 0.000 1.073 163 L CA 1.413 56.245 54.840 -0.012 0.000 0.748 163 L CB -0.633 41.420 42.059 -0.010 0.000 0.891 163 L HN 0.160 nan 8.230 nan 0.000 0.431 167 L N 1.258 122.484 121.223 0.006 0.000 2.013 167 L HA -0.108 4.233 4.340 0.001 0.000 0.212 167 L C -0.435 176.446 176.870 0.019 0.000 1.073 167 L CA 2.916 57.762 54.840 0.011 0.000 0.753 167 L CB -1.104 40.958 42.059 0.004 0.000 0.890 167 L HN 0.388 nan 8.230 nan 0.000 0.432 168 P HA -0.136 nan 4.420 nan 0.000 0.220 168 P C 1.247 178.567 177.300 0.034 0.000 1.148 168 P CA 1.536 64.651 63.100 0.026 0.000 0.803 168 P CB -0.028 31.686 31.700 0.023 0.000 0.782 169 A N -0.528 122.310 122.820 0.030 0.000 1.898 169 A HA -0.147 4.173 4.320 0.001 0.000 0.216 169 A C 2.176 179.794 177.584 0.058 0.000 1.181 169 A CA 1.254 53.313 52.037 0.037 0.000 0.620 169 A CB -1.534 17.483 19.000 0.028 0.000 0.819 169 A HN 0.105 nan 8.150 nan 0.000 0.442 170 I N -1.031 119.576 120.570 0.062 0.000 2.179 170 I HA -0.258 3.913 4.170 0.001 0.000 0.242 170 I C 2.684 178.868 176.117 0.112 0.000 1.088 170 I CA 1.702 63.056 61.300 0.090 0.000 1.357 170 I CB -0.250 37.794 38.000 0.072 0.000 1.051 170 I HN 0.244 nan 8.210 nan 0.000 0.409 171 R N 0.815 121.363 120.500 0.079 0.000 2.081 171 R HA -0.153 4.188 4.340 0.001 0.000 0.235 171 R C 2.468 178.842 176.300 0.122 0.000 1.131 171 R CA 1.990 58.146 56.100 0.092 0.000 0.960 171 R CB -0.876 29.454 30.300 0.050 0.000 0.856 171 R HN 0.232 nan 8.270 nan 0.000 0.436 172 S N -0.005 115.746 115.700 0.085 0.000 2.356 172 S HA -0.138 4.333 4.470 0.001 0.000 0.223 172 S C 1.297 175.939 174.600 0.070 0.000 1.032 172 S CA 1.657 59.899 58.200 0.070 0.000 1.005 172 S CB -0.421 62.807 63.200 0.048 0.000 0.867 172 S HN 0.389 nan 8.310 nan 0.000 0.449 173 D N -0.251 120.193 120.400 0.072 0.000 2.092 173 D HA -0.107 4.533 4.640 0.001 0.000 0.193 173 D C 1.628 177.973 176.300 0.075 0.000 0.994 173 D CA 1.314 55.343 54.000 0.050 0.000 0.828 173 D CB -0.644 40.195 40.800 0.064 0.000 0.963 173 D HN 0.561 nan 8.370 nan 0.000 0.450 174 Y N 1.637 121.953 120.300 0.027 0.000 2.128 174 Y HA -0.223 4.327 4.550 0.001 0.000 0.284 174 Y C 2.372 178.285 175.900 0.022 0.000 1.154 174 Y CA 1.775 59.891 58.100 0.026 0.000 1.149 174 Y CB 0.063 38.539 38.460 0.027 0.000 0.976 174 Y HN -0.123 nan 8.280 nan 0.000 0.505 175 R N -0.443 120.140 120.500 0.140 0.000 2.075 175 R HA -0.117 4.223 4.340 0.001 0.000 0.232 175 R C 2.518 178.823 176.300 0.007 0.000 1.126 175 R CA 0.965 57.109 56.100 0.073 0.000 0.963 175 R CB -0.652 29.710 30.300 0.104 0.000 0.858 175 R HN 0.418 nan 8.270 nan 0.000 0.435 176 A N 1.188 124.016 122.820 0.012 0.000 1.908 176 A HA -0.170 4.150 4.320 0.001 0.000 0.218 176 A C 2.381 179.969 177.584 0.006 0.000 1.181 176 A CA 2.011 54.057 52.037 0.015 0.000 0.627 176 A CB -0.788 18.213 19.000 0.002 0.000 0.818 176 A HN 0.287 nan 8.150 nan 0.000 0.445 177 V N -2.618 117.254 119.914 -0.069 0.000 2.453 177 V HA -0.088 4.032 4.120 0.001 0.000 0.247 177 V C 1.851 177.897 176.094 -0.081 0.000 1.048 177 V CA 2.209 64.454 62.300 -0.091 0.000 1.049 177 V CB -0.707 31.020 31.823 -0.160 0.000 0.672 177 V HN 0.404 nan 8.190 nan 0.000 0.457 178 E N 1.545 121.628 120.200 -0.195 0.000 2.285 178 E HA -0.056 4.295 4.350 0.001 0.000 0.194 178 E C 2.375 178.955 176.600 -0.033 0.000 0.997 178 E CA 1.652 57.948 56.400 -0.174 0.000 0.845 178 E CB -0.440 29.076 29.700 -0.307 0.000 0.782 178 E HN 0.933 nan 8.360 nan 0.000 0.491 179 T N -2.286 112.276 114.554 0.013 0.000 3.081 179 T HA -0.050 4.301 4.350 0.001 0.000 0.255 179 T C 0.892 175.641 174.700 0.080 0.000 1.113 179 T CA -0.409 61.720 62.100 0.049 0.000 1.082 179 T CB -0.535 68.360 68.868 0.045 0.000 0.939 179 T HN 0.051 nan 8.240 nan 0.000 0.506 180 Y N 3.530 123.825 120.300 -0.007 0.000 2.717 180 Y HA 0.336 4.886 4.550 0.001 0.000 0.330 180 Y C -0.050 175.880 175.900 0.050 0.000 1.217 180 Y CA -0.589 57.522 58.100 0.018 0.000 1.506 180 Y CB 0.352 38.817 38.460 0.008 0.000 1.268 180 Y HN -0.011 nan 8.280 nan 0.000 0.561 181 R N 6.041 126.126 120.500 -0.692 0.000 2.513 181 R HA 0.152 4.493 4.340 0.001 0.000 0.301 181 R C -0.475 175.326 176.300 -0.832 0.000 0.968 181 R CA -0.846 54.890 56.100 -0.606 0.000 0.872 181 R CB 0.906 31.069 30.300 -0.227 0.000 1.177 181 R HN 0.909 nan 8.270 nan 0.000 0.444 182 H N 0.591 119.230 119.070 -0.718 0.000 2.757 182 H HA 0.127 4.684 4.556 0.001 0.000 0.370 182 H C -0.764 174.507 175.328 -0.095 0.000 1.172 182 H CA -0.088 55.808 56.048 -0.253 0.000 1.426 182 H CB 0.980 30.759 29.762 0.028 0.000 1.438 182 H HN 0.531 nan 8.280 nan 0.000 0.612 183 E N 2.992 123.065 120.200 -0.211 0.000 2.105 183 E HA 0.246 4.596 4.350 0.001 0.000 0.285 183 E C -2.400 174.011 176.600 -0.316 0.000 1.055 183 E CA -2.102 54.138 56.400 -0.267 0.000 0.843 183 E CB 0.442 30.096 29.700 -0.076 0.000 1.067 183 E HN 0.462 nan 8.360 nan 0.000 0.398 184 P HA 0.056 nan 4.420 nan 0.000 0.265 184 P C 0.443 177.720 177.300 -0.037 0.000 1.193 184 P CA 0.871 63.849 63.100 -0.204 0.000 0.765 184 P CB 0.843 32.446 31.700 -0.162 0.000 0.823 185 G N 1.772 110.590 108.800 0.031 0.000 2.234 185 G HA2 -0.203 3.757 3.960 0.001 0.000 0.235 185 G HA3 -0.203 3.757 3.960 0.001 0.000 0.235 185 G C 0.257 175.171 174.900 0.022 0.000 0.997 185 G CA -0.478 44.624 45.100 0.004 0.000 0.623 185 G HN 0.507 nan 8.290 nan 0.000 0.514 186 R N 0.702 121.252 120.500 0.083 0.000 2.539 186 R HA 0.668 5.009 4.340 0.001 0.000 0.275 186 R C 0.447 176.847 176.300 0.167 0.000 1.077 186 R CA 0.025 56.193 56.100 0.113 0.000 1.097 186 R CB 0.553 30.933 30.300 0.133 0.000 1.018 186 R HN 0.488 nan 8.270 nan 0.000 0.483 187 R N 0.426 121.002 120.500 0.126 0.000 2.604 187 R HA 0.264 4.605 4.340 0.001 0.000 0.281 187 R C -0.114 176.260 176.300 0.124 0.000 1.020 187 R CA -0.824 55.372 56.100 0.159 0.000 0.899 187 R CB 2.153 32.498 30.300 0.076 0.000 1.205 187 R HN 0.513 nan 8.270 nan 0.000 0.450 188 V N -0.846 119.174 119.914 0.176 0.000 3.441 188 V HA 0.208 4.329 4.120 0.001 0.000 0.300 188 V C 0.145 176.276 176.094 0.061 0.000 1.091 188 V CA 0.136 62.492 62.300 0.092 0.000 1.099 188 V CB 0.951 32.848 31.823 0.123 0.000 1.138 188 V HN 0.755 nan 8.190 nan 0.000 0.471 189 D N -0.290 120.125 120.400 0.024 0.000 2.423 189 D HA 0.158 4.798 4.640 0.001 0.000 0.208 189 D C 0.808 177.097 176.300 -0.018 0.000 1.068 189 D CA 0.768 54.771 54.000 0.006 0.000 0.860 189 D CB 0.535 41.336 40.800 0.002 0.000 0.992 189 D HN 0.930 nan 8.370 nan 0.000 0.504 190 C N 0.958 120.238 119.300 -0.034 0.000 2.422 190 C HA 0.618 5.079 4.460 0.001 0.000 0.364 190 C C -2.404 172.483 174.990 -0.172 0.000 1.251 190 C CA -1.988 56.973 59.018 -0.095 0.000 2.441 190 C CB 1.102 28.786 27.740 -0.094 0.000 2.393 190 C HN -0.080 nan 8.230 nan 0.000 0.606 191 P HA 0.262 nan 4.420 nan 0.000 0.267 191 P C -0.748 176.186 177.300 -0.609 0.000 1.200 191 P CA 0.151 62.969 63.100 -0.471 0.000 0.772 191 P CB 0.319 31.610 31.700 -0.683 0.000 0.855 192 V N 3.439 123.128 119.914 -0.374 0.000 2.444 192 V HA 0.323 4.444 4.120 0.001 0.000 0.294 192 V C 0.055 175.995 176.094 -0.256 0.000 1.022 192 V CA -0.215 61.906 62.300 -0.298 0.000 0.850 192 V CB 1.806 33.574 31.823 -0.091 0.000 0.992 192 V HN 0.456 nan 8.190 nan 0.000 0.426 193 T N 4.659 119.060 114.554 -0.255 0.000 2.770 193 T HA 0.542 4.893 4.350 0.001 0.000 0.283 193 T C -0.288 174.190 174.700 -0.370 0.000 0.988 193 T CA -0.316 61.658 62.100 -0.209 0.000 0.957 193 T CB 1.478 70.343 68.868 -0.005 0.000 0.930 193 T HN 0.339 nan 8.240 nan 0.000 0.443 194 V N 4.716 124.371 119.914 -0.430 0.000 2.427 194 V HA 0.550 4.670 4.120 0.001 0.000 0.286 194 V C -0.768 175.064 176.094 -0.437 0.000 1.034 194 V CA -0.771 61.273 62.300 -0.427 0.000 0.893 194 V CB 0.719 32.363 31.823 -0.299 0.000 0.982 194 V HN 0.745 nan 8.190 nan 0.000 0.452 195 F N 2.359 122.344 119.950 0.059 0.000 2.482 195 F HA 0.699 5.226 4.527 0.001 0.000 0.331 195 F C 0.363 176.186 175.800 0.038 0.000 1.115 195 F CA -0.398 57.688 58.000 0.143 0.000 0.955 195 F CB 2.210 41.460 39.000 0.415 0.000 1.136 195 F HN 0.444 nan 8.300 nan 0.000 0.452 196 T N 1.500 115.962 114.554 -0.153 0.000 2.916 196 T HA 0.658 5.008 4.350 0.001 0.000 0.305 196 T C -0.234 173.828 174.700 -1.063 0.000 1.119 196 T CA -0.612 61.177 62.100 -0.518 0.000 1.008 196 T CB 1.257 70.025 68.868 -0.167 0.000 1.129 196 T HN 0.862 nan 8.240 nan 0.000 0.480 197 G N 1.708 109.782 108.800 -1.209 0.000 2.467 197 G HA2 0.335 4.295 3.960 0.001 0.000 0.257 197 G HA3 0.335 4.295 3.960 0.001 0.000 0.257 197 G C 0.837 175.507 174.900 -0.384 0.000 1.227 197 G CA -0.203 44.444 45.100 -0.756 0.000 0.835 197 G HN 0.844 nan 8.290 nan 0.000 0.556 198 D N -0.726 119.469 120.400 -0.340 0.000 2.269 198 D HA -0.136 4.505 4.640 0.001 0.000 0.208 198 D C 1.094 177.348 176.300 -0.076 0.000 0.963 198 D CA 1.213 55.108 54.000 -0.175 0.000 0.864 198 D CB -0.228 40.523 40.800 -0.082 0.000 0.936 198 D HN 0.639 nan 8.370 nan 0.000 0.505 199 H N -1.458 117.617 119.070 0.008 0.000 2.587 199 H HA 0.283 4.839 4.556 0.001 0.000 0.245 199 H C -0.886 174.474 175.328 0.054 0.000 1.238 199 H CA -0.742 55.324 56.048 0.030 0.000 0.963 199 H CB -0.363 29.421 29.762 0.036 0.000 1.904 199 H HN -0.082 nan 8.280 nan 0.000 0.584 200 D N 3.639 124.072 120.400 0.055 0.000 2.336 200 D HA 0.066 4.707 4.640 0.001 0.000 0.249 200 D C -1.272 175.072 176.300 0.074 0.000 1.213 200 D CA -2.156 51.904 54.000 0.101 0.000 0.870 200 D CB 1.891 42.760 40.800 0.116 0.000 1.076 200 D HN 0.181 nan 8.370 nan 0.000 0.483 201 P HA -0.044 nan 4.420 nan 0.000 0.230 201 P C 0.735 178.039 177.300 0.006 0.000 1.158 201 P CA 0.398 63.521 63.100 0.038 0.000 0.769 201 P CB 0.465 32.185 31.700 0.034 0.000 0.807 202 R N -0.378 120.116 120.500 -0.009 0.000 2.393 202 R HA 0.259 4.599 4.340 0.001 0.000 0.244 202 R C -0.043 176.248 176.300 -0.014 0.000 0.920 202 R CA -0.023 56.056 56.100 -0.035 0.000 1.076 202 R CB 0.604 30.853 30.300 -0.085 0.000 1.119 202 R HN 0.104 nan 8.270 nan 0.000 0.524 203 V N 1.621 121.543 119.914 0.013 0.000 2.462 203 V HA 0.176 4.297 4.120 0.001 0.000 0.288 203 V C 0.186 176.288 176.094 0.012 0.000 1.020 203 V CA -1.007 61.306 62.300 0.021 0.000 0.857 203 V CB 1.646 33.499 31.823 0.051 0.000 1.013 203 V HN 0.172 nan 8.190 nan 0.000 0.431 204 S N 3.469 119.172 115.700 0.006 0.000 2.617 204 S HA 0.443 4.913 4.470 0.001 0.000 0.269 204 S C 1.179 175.783 174.600 0.008 0.000 1.292 204 S CA -0.441 57.763 58.200 0.006 0.000 1.010 204 S CB 1.831 65.032 63.200 0.003 0.000 0.944 204 S HN 0.318 nan 8.310 nan 0.000 0.536 205 V N 2.492 122.409 119.914 0.004 0.000 2.332 205 V HA -0.091 4.030 4.120 0.001 0.000 0.248 205 V C 2.740 178.844 176.094 0.016 0.000 1.055 205 V CA 2.403 64.706 62.300 0.006 0.000 1.038 205 V CB -1.763 30.060 31.823 0.001 0.000 0.651 205 V HN 1.070 nan 8.190 nan 0.000 0.450 206 G N -0.612 108.195 108.800 0.010 0.000 2.440 206 G HA2 -0.248 3.712 3.960 0.001 0.000 0.218 206 G HA3 -0.248 3.712 3.960 0.001 0.000 0.218 206 G C 1.465 176.370 174.900 0.008 0.000 1.154 206 G CA 0.889 45.994 45.100 0.009 0.000 0.767 206 G HN 0.573 nan 8.290 nan 0.000 0.552 207 E N 0.368 120.569 120.200 0.002 0.000 2.150 207 E HA 0.035 4.386 4.350 0.001 0.000 0.193 207 E C 2.849 179.468 176.600 0.031 0.000 0.985 207 E CA 0.637 57.027 56.400 -0.018 0.000 0.814 207 E CB -0.100 29.583 29.700 -0.029 0.000 0.752 207 E HN 0.436 nan 8.360 nan 0.000 0.466 208 A N 1.452 124.329 122.820 0.096 0.000 1.872 208 A HA -0.152 4.168 4.320 0.001 0.000 0.214 208 A C 2.090 179.811 177.584 0.229 0.000 1.187 208 A CA 1.218 53.384 52.037 0.215 0.000 0.614 208 A CB -0.378 18.687 19.000 0.108 0.000 0.826 208 A HN 0.073 nan 8.150 nan 0.000 0.442 209 R N -0.041 120.524 120.500 0.109 0.000 2.105 209 R HA -0.141 4.199 4.340 0.001 0.000 0.239 209 R C 2.065 178.428 176.300 0.105 0.000 1.135 209 R CA 1.422 57.575 56.100 0.088 0.000 0.967 209 R CB -0.425 29.901 30.300 0.043 0.000 0.861 209 R HN 0.417 nan 8.270 nan 0.000 0.442 210 A N -0.097 122.762 122.820 0.065 0.000 2.186 210 A HA -0.170 4.150 4.320 0.001 0.000 0.219 210 A C 1.443 179.056 177.584 0.049 0.000 1.159 210 A CA 1.024 53.070 52.037 0.015 0.000 0.680 210 A CB -0.937 18.025 19.000 -0.063 0.000 0.787 210 A HN 0.607 nan 8.150 nan 0.000 0.467 211 W N 1.035 122.335 121.300 0.001 0.000 2.387 211 W HA -0.196 4.464 4.660 0.001 0.000 0.272 211 W C 2.264 178.817 176.519 0.057 0.000 1.224 211 W CA 1.330 58.677 57.345 0.004 0.000 1.210 211 W CB -0.034 29.381 29.460 -0.074 0.000 1.125 211 W HN 0.726 nan 8.180 nan 0.000 0.572 212 E N 0.521 120.849 120.200 0.213 0.000 2.204 212 E HA -0.240 4.110 4.350 0.001 0.000 0.195 212 E C 1.153 177.794 176.600 0.069 0.000 0.990 212 E CA 1.527 57.998 56.400 0.117 0.000 0.821 212 E CB -0.673 29.066 29.700 0.065 0.000 0.750 212 E HN 0.416 nan 8.360 nan 0.000 0.477 213 E N 0.045 120.264 120.200 0.032 0.000 2.511 213 E HA -0.052 4.299 4.350 0.001 0.000 0.196 213 E C 0.869 177.304 176.600 -0.274 0.000 1.066 213 E CA 0.349 56.675 56.400 -0.122 0.000 0.871 213 E CB 0.050 29.632 29.700 -0.196 0.000 0.863 213 E HN 0.489 nan 8.360 nan 0.000 0.520 214 H N -0.769 118.324 119.070 0.038 0.000 2.674 214 H HA 0.177 4.734 4.556 0.001 0.000 0.274 214 H C 0.052 175.508 175.328 0.213 0.000 1.121 214 H CA 0.249 56.372 56.048 0.124 0.000 1.132 214 H CB 1.170 30.926 29.762 -0.009 0.000 1.606 214 H HN -0.058 nan 8.280 nan 0.000 0.558 215 T N 0.192 114.860 114.554 0.191 0.000 2.916 215 T HA 0.164 4.515 4.350 0.001 0.000 0.305 215 T C 1.202 175.938 174.700 0.060 0.000 1.119 215 T CA -0.345 61.833 62.100 0.131 0.000 1.008 215 T CB 1.733 70.664 68.868 0.105 0.000 1.129 215 T HN 0.217 nan 8.240 nan 0.000 0.480 216 T N 0.691 115.268 114.554 0.038 0.000 3.081 216 T HA 0.330 4.681 4.350 0.001 0.000 0.255 216 T C 1.149 175.851 174.700 0.003 0.000 1.113 216 T CA 0.410 62.520 62.100 0.016 0.000 1.082 216 T CB -0.137 68.738 68.868 0.011 0.000 0.939 216 T HN 0.707 nan 8.240 nan 0.000 0.506 217 G N 2.205 111.003 108.800 -0.004 0.000 2.583 217 G HA2 0.603 4.563 3.960 0.001 0.000 0.280 217 G HA3 0.603 4.563 3.960 0.001 0.000 0.280 217 G C -2.710 172.173 174.900 -0.030 0.000 1.376 217 G CA -1.734 43.350 45.100 -0.026 0.000 1.043 217 G HN 0.188 nan 8.290 nan 0.000 0.538 218 P HA 0.429 nan 4.420 nan 0.000 0.276 218 P C -0.747 176.517 177.300 -0.059 0.000 1.230 218 P CA -0.041 63.034 63.100 -0.040 0.000 0.776 218 P CB 1.431 33.110 31.700 -0.035 0.000 0.888 219 A N 2.406 125.210 122.820 -0.027 0.000 2.324 219 A HA 0.620 4.941 4.320 0.001 0.000 0.330 219 A C -0.609 176.959 177.584 -0.028 0.000 1.165 219 A CA -0.302 51.720 52.037 -0.025 0.000 0.813 219 A CB 0.660 19.679 19.000 0.032 0.000 1.197 219 A HN 0.471 nan 8.150 nan 0.000 0.484 220 D N 0.515 120.882 120.400 -0.055 0.000 2.671 220 D HA 0.585 5.226 4.640 0.001 0.000 0.232 220 D C -1.712 174.530 176.300 -0.097 0.000 1.114 220 D CA -0.197 53.769 54.000 -0.056 0.000 0.858 220 D CB 1.841 42.613 40.800 -0.045 0.000 1.544 220 D HN 0.363 nan 8.370 nan 0.000 0.471 221 L N 2.857 124.035 121.223 -0.075 0.000 2.381 221 L HA 0.613 4.953 4.340 0.001 0.000 0.274 221 L C -1.466 175.359 176.870 -0.075 0.000 0.988 221 L CA -0.439 54.350 54.840 -0.086 0.000 0.824 221 L CB 1.336 43.376 42.059 -0.031 0.000 1.263 221 L HN 0.253 nan 8.230 nan 0.000 0.410 222 R N 4.937 125.376 120.500 -0.101 0.000 2.409 222 R HA 0.562 4.903 4.340 0.001 0.000 0.313 222 R C -1.373 174.941 176.300 0.023 0.000 0.953 222 R CA -0.728 55.374 56.100 0.004 0.000 0.849 222 R CB 1.670 32.029 30.300 0.098 0.000 1.171 222 R HN 0.451 nan 8.270 nan 0.000 0.458 223 V N 5.435 125.347 119.914 -0.005 0.000 2.407 223 V HA 0.440 4.560 4.120 0.001 0.000 0.278 223 V C 0.392 176.454 176.094 -0.053 0.000 1.037 223 V CA -0.584 61.675 62.300 -0.069 0.000 0.900 223 V CB 1.418 33.203 31.823 -0.063 0.000 0.983 223 V HN 0.511 nan 8.190 nan 0.000 0.459 224 L N 6.611 127.749 121.223 -0.143 0.000 2.333 224 L HA 0.577 4.917 4.340 0.001 0.000 0.269 224 L C -2.466 174.342 176.870 -0.103 0.000 1.010 224 L CA -2.113 52.697 54.840 -0.050 0.000 0.818 224 L CB 2.564 44.684 42.059 0.101 0.000 1.306 224 L HN 0.399 nan 8.230 nan 0.000 0.430 225 P HA 0.308 nan 4.420 nan 0.000 0.268 225 P C -0.143 177.135 177.300 -0.038 0.000 1.204 225 P CA 0.218 63.301 63.100 -0.028 0.000 0.768 225 P CB 0.804 32.535 31.700 0.051 0.000 0.842 226 G N 1.117 109.752 108.800 -0.276 0.000 2.353 226 G HA2 0.367 4.328 3.960 0.001 0.000 0.424 226 G HA3 0.367 4.328 3.960 0.001 0.000 0.424 226 G C -0.286 174.364 174.900 -0.416 0.000 1.320 226 G CA -0.396 44.594 45.100 -0.184 0.000 0.995 226 G HN 0.674 nan 8.290 nan 0.000 0.580 227 G N -1.847 106.972 108.800 0.031 0.000 2.714 227 G HA2 0.451 4.412 3.960 0.001 0.000 0.197 227 G HA3 0.451 4.412 3.960 0.001 0.000 0.197 227 G C 0.941 176.003 174.900 0.271 0.000 1.449 227 G CA 1.001 46.200 45.100 0.165 0.000 1.065 227 G HN 1.195 nan 8.290 nan 0.000 0.575 228 H N -0.941 118.206 119.070 0.130 0.000 2.422 228 H HA 0.025 4.582 4.556 0.001 0.000 0.298 228 H C 0.935 176.188 175.328 -0.125 0.000 1.098 228 H CA 1.241 57.284 56.048 -0.009 0.000 1.315 228 H CB -0.112 29.521 29.762 -0.215 0.000 1.382 228 H HN 0.187 nan 8.280 nan 0.000 0.523 229 F N 0.426 120.438 119.950 0.103 0.000 2.925 229 F HA 0.125 4.653 4.527 0.001 0.000 0.302 229 F C 0.736 176.430 175.800 -0.178 0.000 1.189 229 F CA -0.604 57.295 58.000 -0.168 0.000 1.346 229 F CB -0.681 38.230 39.000 -0.148 0.000 0.954 229 F HN 0.152 nan 8.300 nan 0.000 0.506 230 F N 0.124 120.100 119.950 0.043 0.000 2.184 230 F HA -0.254 4.274 4.527 0.001 0.000 0.301 230 F C 1.909 177.709 175.800 -0.002 0.000 1.076 230 F CA 1.491 59.500 58.000 0.014 0.000 1.295 230 F CB -1.337 37.654 39.000 -0.016 0.000 1.026 230 F HN 0.168 nan 8.300 nan 0.000 0.494 231 L N -0.707 119.855 121.223 -1.101 0.000 2.265 231 L HA -0.028 4.312 4.340 0.001 0.000 0.215 231 L C 1.906 178.580 176.870 -0.326 0.000 1.117 231 L CA 0.938 55.311 54.840 -0.777 0.000 0.782 231 L CB -1.072 40.459 42.059 -0.880 0.000 0.914 231 L HN 0.147 nan 8.230 nan 0.000 0.441 232 V N 1.082 120.873 119.914 -0.203 0.000 2.229 232 V HA -0.226 3.895 4.120 0.001 0.000 0.243 232 V C 2.223 178.248 176.094 -0.115 0.000 1.042 232 V CA 2.216 64.429 62.300 -0.146 0.000 1.000 232 V CB -0.679 31.099 31.823 -0.074 0.000 0.637 232 V HN 0.410 nan 8.190 nan 0.000 0.446 233 D N -0.584 119.785 120.400 -0.052 0.000 2.219 233 D HA -0.088 4.552 4.640 0.001 0.000 0.205 233 D C 1.900 178.191 176.300 -0.015 0.000 0.970 233 D CA 0.824 54.811 54.000 -0.021 0.000 0.851 233 D CB -0.127 40.688 40.800 0.024 0.000 0.943 233 D HN 0.372 nan 8.370 nan 0.000 0.488 234 Q N -0.279 119.517 119.800 -0.005 0.000 2.211 234 Q HA 0.342 4.682 4.340 0.001 0.000 0.231 234 Q C 1.343 177.309 176.000 -0.056 0.000 0.865 234 Q CA -0.200 55.616 55.803 0.021 0.000 0.997 234 Q CB 0.797 29.626 28.738 0.152 0.000 1.101 234 Q HN 0.146 nan 8.270 nan 0.000 0.468 235 A N 0.970 123.719 122.820 -0.119 0.000 1.908 235 A HA -0.188 4.133 4.320 0.001 0.000 0.218 235 A C 2.211 179.700 177.584 -0.158 0.000 1.181 235 A CA 1.953 53.881 52.037 -0.182 0.000 0.627 235 A CB -0.397 18.481 19.000 -0.204 0.000 0.818 235 A HN 0.415 nan 8.150 nan 0.000 0.445 236 A N -0.004 122.752 122.820 -0.106 0.000 1.858 236 A HA 0.062 4.383 4.320 0.001 0.000 0.216 236 A C -0.413 177.131 177.584 -0.067 0.000 1.190 236 A CA 1.249 53.234 52.037 -0.086 0.000 0.617 236 A CB -1.655 17.310 19.000 -0.059 0.000 0.827 236 A HN 0.543 nan 8.150 nan 0.000 0.443 240 A N 0.770 123.548 122.820 -0.071 0.000 1.902 240 A HA -0.022 4.299 4.320 0.001 0.000 0.217 240 A C 1.471 179.066 177.584 0.019 0.000 1.181 240 A CA 2.092 54.115 52.037 -0.023 0.000 0.623 240 A CB -0.787 18.211 19.000 -0.004 0.000 0.818 240 A HN 0.385 nan 8.150 nan 0.000 0.443 244 E N 1.499 121.717 120.200 0.029 0.000 2.072 244 E HA -0.161 4.190 4.350 0.001 0.000 0.191 244 E C 1.724 178.366 176.600 0.069 0.000 0.985 244 E CA 1.321 57.750 56.400 0.049 0.000 0.801 244 E CB 0.060 29.796 29.700 0.060 0.000 0.750 244 E HN 0.127 nan 8.360 nan 0.000 0.452 245 K N 0.342 120.800 120.400 0.097 0.000 2.097 245 K HA -0.010 4.311 4.320 0.001 0.000 0.205 245 K C 1.865 178.507 176.600 0.070 0.000 1.050 245 K CA 0.823 57.167 56.287 0.096 0.000 0.938 245 K CB -0.042 32.509 32.500 0.084 0.000 0.718 245 K HN 0.182 nan 8.250 nan 0.000 0.442 246 L N -0.148 121.121 121.223 0.077 0.000 2.591 246 L HA 0.208 4.548 4.340 0.001 0.000 0.228 246 L C 0.676 177.577 176.870 0.052 0.000 1.133 246 L CA -0.476 54.408 54.840 0.073 0.000 0.880 246 L CB -0.132 41.970 42.059 0.071 0.000 1.033 246 L HN 0.044 nan 8.230 nan 0.000 0.450 247 A N 0.000 122.848 122.820 0.046 0.000 2.254 247 A HA 0.000 4.321 4.320 0.001 0.000 0.244 247 A CA 0.000 52.058 52.037 0.035 0.000 0.836 247 A CB 0.000 19.015 19.000 0.025 0.000 0.831 247 A HN 0.000 nan 8.150 nan 0.000 0.486