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 2dph_1_B DATA FIRST_RESID 1 DATA SEQUENCE AGNKSVVYHG TRDLRVETVP YPKLEHNNRK LEHAVILKVV STNICGSDQH DATA SEQUENCE IYRGRFIVPK GHVLGHEITG EVVEKGSDVE LMDIGDLVSV PFNVACGRCR DATA SEQUENCE NCKEARSDVC ENNLVNPDAD LGAFGFDLKG WSGGQAEYVL VPYADYMLLK DATA SEQUENCE FGDKEQAMEK IKDLTLISDI LPTGFHGCVS AGVKPGSHVY IAGAGPVGRC DATA SEQUENCE AAAGARLLGA ACVIVGDQNP ERLKLLSDAG FETIDLRNSA PLRDQIDQIL DATA SEQUENCE GKPEVDCGVD AVGFEAHGLG DEANTETPNG ALNSLFDVVR AGGAIGIPGI DATA SEQUENCE YVGSDPDPVN KDAGSGRLHL DFGKMWTKSI RIMTGMAPVT NYNRHLTEAI DATA SEQUENCE LWDQMPYLSK VMNIEVITLD QAPDGYAKFD KGSPAKFVID PHGMLKNK 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.638 177.584 0.090 0.000 1.274 1 A CA 0.000 52.033 52.037 -0.007 0.000 0.836 1 A CB 0.000 19.032 19.000 0.054 0.000 0.831 2 G N -0.271 108.631 108.800 0.171 0.000 3.434 2 G HA2 0.434 4.395 3.960 0.002 0.000 0.686 2 G HA3 0.434 4.395 3.960 0.002 0.000 0.686 2 G C -1.221 173.839 174.900 0.267 0.000 1.099 2 G CA 0.115 45.321 45.100 0.176 0.000 0.931 2 G HN 1.952 nan 8.290 nan 0.000 0.520 3 N N 0.842 119.664 118.700 0.204 0.000 2.581 3 N HA 0.337 5.078 4.740 0.002 0.000 0.279 3 N C -0.373 175.208 175.510 0.120 0.000 1.124 3 N CA -0.758 52.426 53.050 0.223 0.000 0.833 3 N CB 1.402 39.989 38.487 0.166 0.000 1.338 3 N HN 0.661 nan 8.380 nan 0.000 0.533 4 K N 1.729 122.182 120.400 0.088 0.000 2.349 4 K HA 0.393 4.714 4.320 0.002 0.000 0.288 4 K C -0.777 175.824 176.600 0.001 0.000 1.058 4 K CA 0.137 56.441 56.287 0.028 0.000 0.953 4 K CB 0.311 32.809 32.500 -0.004 0.000 0.997 4 K HN 0.493 nan 8.250 nan 0.000 0.477 5 S N 1.812 117.518 115.700 0.010 0.000 2.569 5 S HA 0.319 4.790 4.470 0.002 0.000 0.280 5 S C -1.057 173.547 174.600 0.008 0.000 1.111 5 S CA -0.933 57.270 58.200 0.004 0.000 0.887 5 S CB 1.930 65.139 63.200 0.014 0.000 1.095 5 S HN 0.315 nan 8.310 nan 0.000 0.476 6 V N 2.700 122.616 119.914 0.004 0.000 2.405 6 V HA 0.289 4.410 4.120 0.002 0.000 0.264 6 V C -0.377 175.730 176.094 0.022 0.000 1.048 6 V CA -0.251 62.053 62.300 0.006 0.000 0.966 6 V CB 0.483 32.311 31.823 0.007 0.000 1.015 6 V HN 0.648 nan 8.190 nan 0.000 0.477 7 V N 5.763 125.706 119.914 0.048 0.000 2.459 7 V HA 0.316 4.437 4.120 0.002 0.000 0.295 7 V C -0.470 175.673 176.094 0.082 0.000 1.029 7 V CA -0.940 61.392 62.300 0.053 0.000 0.874 7 V CB 1.660 33.510 31.823 0.045 0.000 0.985 7 V HN 0.744 nan 8.190 nan 0.000 0.438 8 Y N 4.207 124.477 120.300 -0.050 0.000 2.402 8 Y HA 0.246 4.796 4.550 0.001 0.000 0.333 8 Y C 1.136 176.937 175.900 -0.164 0.000 1.076 8 Y CA 0.355 58.441 58.100 -0.022 0.000 1.299 8 Y CB 0.382 38.877 38.460 0.059 0.000 1.197 8 Y HN 0.733 nan 8.280 nan 0.000 0.517 9 H N 3.377 122.089 119.070 -0.596 0.000 3.205 9 H HA 0.366 4.923 4.556 0.001 0.000 0.252 9 H C 0.649 175.566 175.328 -0.685 0.000 1.015 9 H CA 0.625 56.386 56.048 -0.478 0.000 1.192 9 H CB 1.272 30.896 29.762 -0.230 0.000 1.474 9 H HN 0.811 nan 8.280 nan 0.000 0.484 10 G N 0.065 108.283 108.800 -0.971 0.000 2.315 10 G HA2 0.011 3.972 3.960 0.002 0.000 0.294 10 G HA3 0.011 3.972 3.960 0.002 0.000 0.294 10 G C -1.077 173.650 174.900 -0.289 0.000 1.300 10 G CA -0.835 43.906 45.100 -0.599 0.000 0.843 10 G HN -0.056 nan 8.290 nan 0.000 0.527 11 T N 1.613 116.146 114.554 -0.036 0.000 2.822 11 T HA 0.252 4.602 4.350 0.002 0.000 0.288 11 T C 1.151 175.745 174.700 -0.176 0.000 0.991 11 T CA 0.990 63.081 62.100 -0.016 0.000 1.176 11 T CB 0.023 68.894 68.868 0.004 0.000 0.951 11 T HN 0.755 nan 8.240 nan 0.000 0.526 12 R N 0.730 120.985 120.500 -0.408 0.000 3.627 12 R HA -0.171 4.170 4.340 0.002 0.000 0.281 12 R C -0.585 175.585 176.300 -0.216 0.000 1.140 12 R CA 0.703 56.390 56.100 -0.688 0.000 0.761 12 R CB -1.112 28.872 30.300 -0.526 0.000 1.181 12 R HN 0.631 nan 8.270 nan 0.000 0.472 13 D N 0.710 121.030 120.400 -0.133 0.000 2.408 13 D HA 0.339 4.980 4.640 0.002 0.000 0.261 13 D C -0.692 175.587 176.300 -0.034 0.000 1.190 13 D CA -0.324 53.631 54.000 -0.076 0.000 0.910 13 D CB 0.569 41.299 40.800 -0.117 0.000 1.097 13 D HN 0.131 nan 8.370 nan 0.000 0.522 14 L N 3.204 124.442 121.223 0.026 0.000 2.346 14 L HA 0.632 4.973 4.340 0.002 0.000 0.276 14 L C 0.253 177.133 176.870 0.018 0.000 1.006 14 L CA -0.898 53.953 54.840 0.019 0.000 0.817 14 L CB 2.094 44.095 42.059 -0.098 0.000 1.272 14 L HN 0.073 nan 8.230 nan 0.000 0.421 15 R N 2.157 122.707 120.500 0.083 0.000 2.476 15 R HA 0.485 4.826 4.340 0.002 0.000 0.305 15 R C -1.182 175.148 176.300 0.051 0.000 0.965 15 R CA -0.780 55.342 56.100 0.038 0.000 0.867 15 R CB 2.579 32.853 30.300 -0.044 0.000 1.176 15 R HN 0.295 nan 8.270 nan 0.000 0.447 16 V N 4.282 124.202 119.914 0.010 0.000 2.405 16 V HA 0.137 4.257 4.120 0.002 0.000 0.264 16 V C 0.284 176.388 176.094 0.016 0.000 1.048 16 V CA 0.090 62.395 62.300 0.008 0.000 0.966 16 V CB 0.223 32.038 31.823 -0.012 0.000 1.015 16 V HN 0.828 nan 8.190 nan 0.000 0.477 17 E N 2.570 122.791 120.200 0.034 0.000 2.433 17 E HA 0.521 4.872 4.350 0.002 0.000 0.278 17 E C -1.277 175.350 176.600 0.044 0.000 0.976 17 E CA -1.000 55.425 56.400 0.041 0.000 0.793 17 E CB 1.896 31.635 29.700 0.065 0.000 1.311 17 E HN 0.328 nan 8.360 nan 0.000 0.460 18 T N 1.374 115.956 114.554 0.046 0.000 2.728 18 T HA 0.398 4.749 4.350 0.002 0.000 0.296 18 T C 0.173 174.910 174.700 0.061 0.000 0.940 18 T CA -0.573 61.561 62.100 0.057 0.000 1.013 18 T CB 0.601 69.504 68.868 0.057 0.000 0.912 18 T HN 0.446 nan 8.240 nan 0.000 0.484 19 V N 2.217 122.171 119.914 0.067 0.000 3.096 19 V HA 0.770 4.891 4.120 0.002 0.000 0.319 19 V C -2.809 173.331 176.094 0.076 0.000 1.103 19 V CA -3.250 59.087 62.300 0.062 0.000 1.016 19 V CB 1.010 32.862 31.823 0.049 0.000 1.090 19 V HN 0.449 nan 8.190 nan 0.000 0.449 20 P HA 0.089 nan 4.420 nan 0.000 0.267 20 P C -0.979 176.388 177.300 0.112 0.000 1.200 20 P CA 0.251 63.405 63.100 0.090 0.000 0.772 20 P CB -0.044 31.697 31.700 0.068 0.000 0.855 21 Y N 4.895 125.199 120.300 0.007 0.000 2.620 21 Y HA 0.073 4.624 4.550 0.001 0.000 0.330 21 Y C -1.523 174.374 175.900 -0.005 0.000 1.186 21 Y CA -1.390 56.696 58.100 -0.024 0.000 1.467 21 Y CB -0.268 38.135 38.460 -0.096 0.000 1.262 21 Y HN 0.344 nan 8.280 nan 0.000 0.550 22 P HA 0.037 nan 4.420 nan 0.000 0.267 22 P C -1.166 176.130 177.300 -0.007 0.000 1.205 22 P CA 0.238 63.259 63.100 -0.133 0.000 0.765 22 P CB 0.821 32.415 31.700 -0.175 0.000 0.828 23 K N 2.052 122.491 120.400 0.064 0.000 2.132 23 K HA 0.405 4.726 4.320 0.002 0.000 0.241 23 K C 0.471 177.115 176.600 0.074 0.000 1.000 23 K CA -1.030 55.309 56.287 0.087 0.000 0.911 23 K CB 0.875 33.418 32.500 0.071 0.000 1.093 23 K HN 0.379 nan 8.250 nan 0.000 0.460 24 L N 2.816 124.075 121.223 0.060 0.000 2.727 24 L HA 0.098 4.439 4.340 0.002 0.000 0.237 24 L C 0.002 176.891 176.870 0.031 0.000 1.370 24 L CA 0.133 54.998 54.840 0.042 0.000 1.248 24 L CB -0.807 41.259 42.059 0.013 0.000 1.556 24 L HN 0.615 nan 8.230 nan 0.000 0.420 25 E N -0.858 119.383 120.200 0.069 0.000 2.390 25 E HA 0.503 4.854 4.350 0.002 0.000 0.277 25 E C -1.341 175.337 176.600 0.129 0.000 0.939 25 E CA -1.071 55.370 56.400 0.068 0.000 0.769 25 E CB 2.208 31.927 29.700 0.032 0.000 1.251 25 E HN 0.144 nan 8.360 nan 0.000 0.450 26 H N 1.166 120.224 119.070 -0.019 0.000 2.966 26 H HA 0.298 4.855 4.556 0.002 0.000 0.347 26 H C -0.918 174.350 175.328 -0.099 0.000 1.048 26 H CA -0.375 55.606 56.048 -0.111 0.000 1.295 26 H CB 0.872 30.524 29.762 -0.183 0.000 1.744 26 H HN 0.663 nan 8.280 nan 0.000 0.513 27 N N 4.141 122.528 118.700 -0.522 0.000 2.727 27 N HA -0.291 4.450 4.740 0.002 0.000 0.249 27 N C -0.409 175.019 175.510 -0.137 0.000 1.048 27 N CA 1.184 54.035 53.050 -0.333 0.000 0.714 27 N CB -1.254 37.041 38.487 -0.319 0.000 0.959 27 N HN 0.939 nan 8.380 nan 0.000 0.544 28 N N -1.146 117.495 118.700 -0.099 0.000 2.735 28 N HA -0.255 4.486 4.740 0.002 0.000 0.248 28 N C -1.228 174.270 175.510 -0.020 0.000 1.083 28 N CA 1.083 54.106 53.050 -0.046 0.000 0.703 28 N CB -0.341 38.120 38.487 -0.043 0.000 1.005 28 N HN 0.530 nan 8.380 nan 0.000 0.550 29 R N 0.665 121.162 120.500 -0.004 0.000 2.628 29 R HA 0.324 4.665 4.340 0.002 0.000 0.288 29 R C -0.419 175.892 176.300 0.017 0.000 0.980 29 R CA -0.825 55.285 56.100 0.017 0.000 0.891 29 R CB 1.875 32.200 30.300 0.041 0.000 1.188 29 R HN 0.058 nan 8.270 nan 0.000 0.450 30 K N 2.961 123.361 120.400 0.000 0.000 2.350 30 K HA 0.172 4.493 4.320 0.002 0.000 0.279 30 K C -0.761 175.794 176.600 -0.075 0.000 1.027 30 K CA -0.105 56.168 56.287 -0.024 0.000 0.969 30 K CB 0.498 32.984 32.500 -0.023 0.000 0.954 30 K HN 0.473 nan 8.250 nan 0.000 0.474 31 L N 4.791 125.933 121.223 -0.137 0.000 2.301 31 L HA 0.247 4.588 4.340 0.002 0.000 0.278 31 L C 0.698 177.335 176.870 -0.388 0.000 1.022 31 L CA -0.564 54.037 54.840 -0.397 0.000 0.854 31 L CB 1.435 43.259 42.059 -0.392 0.000 1.226 31 L HN 0.608 nan 8.230 nan 0.000 0.429 32 E N 1.023 121.005 120.200 -0.363 0.000 2.478 32 E HA -0.069 4.282 4.350 0.002 0.000 0.194 32 E C 1.281 177.800 176.600 -0.135 0.000 1.045 32 E CA 0.482 56.775 56.400 -0.178 0.000 0.868 32 E CB 0.135 29.792 29.700 -0.071 0.000 0.885 32 E HN 0.764 nan 8.360 nan 0.000 0.505 33 H N -1.400 117.646 119.070 -0.039 0.000 2.548 33 H HA 0.469 5.026 4.556 0.001 0.000 0.265 33 H C 0.563 175.859 175.328 -0.055 0.000 0.969 33 H CA 0.269 56.293 56.048 -0.041 0.000 1.155 33 H CB 0.000 29.726 29.762 -0.060 0.000 1.394 33 H HN -0.001 nan 8.280 nan 0.000 0.570 34 A N 1.275 124.046 122.820 -0.081 0.000 2.269 34 A HA 0.670 4.990 4.320 0.002 0.000 0.319 34 A C -0.040 177.560 177.584 0.026 0.000 1.110 34 A CA -0.155 51.890 52.037 0.012 0.000 0.847 34 A CB 0.976 19.963 19.000 -0.021 0.000 1.161 34 A HN 0.437 nan 8.150 nan 0.000 0.497 35 V N -1.135 118.810 119.914 0.052 0.000 3.001 35 V HA 0.727 4.848 4.120 0.002 0.000 0.314 35 V C -0.685 175.444 176.094 0.058 0.000 1.099 35 V CA -1.021 61.309 62.300 0.049 0.000 0.989 35 V CB 1.657 33.506 31.823 0.043 0.000 1.040 35 V HN 0.638 nan 8.190 nan 0.000 0.434 36 I N 3.184 123.790 120.570 0.060 0.000 2.359 36 I HA 0.522 4.693 4.170 0.002 0.000 0.294 36 I C -0.172 175.992 176.117 0.078 0.000 0.987 36 I CA -0.527 60.809 61.300 0.060 0.000 1.225 36 I CB 1.357 39.390 38.000 0.055 0.000 1.366 36 I HN 0.581 nan 8.210 nan 0.000 0.466 37 L N 5.393 126.662 121.223 0.077 0.000 2.325 37 L HA 0.471 4.812 4.340 0.002 0.000 0.278 37 L C 0.324 177.291 176.870 0.162 0.000 1.023 37 L CA -0.849 54.039 54.840 0.080 0.000 0.811 37 L CB 1.728 43.793 42.059 0.010 0.000 1.249 37 L HN 0.500 nan 8.230 nan 0.000 0.431 38 K N 2.290 122.772 120.400 0.135 0.000 2.285 38 K HA 0.335 4.656 4.320 0.002 0.000 0.286 38 K C -0.923 175.626 176.600 -0.084 0.000 1.072 38 K CA -0.545 55.740 56.287 -0.005 0.000 0.913 38 K CB 1.192 33.668 32.500 -0.041 0.000 1.067 38 K HN 0.358 nan 8.250 nan 0.000 0.479 39 V N 6.015 125.875 119.914 -0.090 0.000 2.439 39 V HA -0.033 4.088 4.120 0.002 0.000 0.271 39 V C 1.315 177.431 176.094 0.035 0.000 1.040 39 V CA -0.175 62.108 62.300 -0.028 0.000 1.002 39 V CB 1.081 32.870 31.823 -0.056 0.000 1.000 39 V HN 0.722 nan 8.190 nan 0.000 0.477 40 V N 3.953 123.872 119.914 0.008 0.000 2.300 40 V HA 0.028 4.149 4.120 0.002 0.000 0.241 40 V C 0.955 177.054 176.094 0.007 0.000 1.034 40 V CA 1.599 63.910 62.300 0.018 0.000 1.021 40 V CB 0.276 32.111 31.823 0.019 0.000 0.662 40 V HN 0.948 nan 8.190 nan 0.000 0.458 41 S N -1.478 114.218 115.700 -0.006 0.000 2.541 41 S HA 0.641 5.112 4.470 0.002 0.000 0.280 41 S C -0.693 173.881 174.600 -0.043 0.000 1.112 41 S CA -0.431 57.755 58.200 -0.024 0.000 0.925 41 S CB 2.297 65.484 63.200 -0.021 0.000 1.067 41 S HN 0.210 nan 8.310 nan 0.000 0.479 42 T N 2.296 116.812 114.554 -0.063 0.000 3.143 42 T HA 0.469 4.820 4.350 0.002 0.000 0.312 42 T C -1.414 173.219 174.700 -0.111 0.000 0.986 42 T CA -0.659 61.389 62.100 -0.088 0.000 1.024 42 T CB 0.333 69.149 68.868 -0.088 0.000 1.030 42 T HN 0.711 nan 8.240 nan 0.000 0.448 43 N N 3.623 122.233 118.700 -0.150 0.000 2.458 43 N HA 0.547 5.288 4.740 0.002 0.000 0.271 43 N C -0.302 175.043 175.510 -0.274 0.000 1.210 43 N CA -0.617 52.316 53.050 -0.193 0.000 0.978 43 N CB 0.872 39.238 38.487 -0.201 0.000 1.206 43 N HN 0.577 nan 8.380 nan 0.000 0.536 44 I N 0.131 120.490 120.570 -0.351 0.000 2.359 44 I HA 0.267 4.438 4.170 0.002 0.000 0.294 44 I C 0.053 175.814 176.117 -0.594 0.000 0.987 44 I CA -0.671 60.305 61.300 -0.539 0.000 1.225 44 I CB 1.382 38.937 38.000 -0.743 0.000 1.366 44 I HN 0.311 nan 8.210 nan 0.000 0.466 45 C N 3.727 122.734 119.300 -0.488 0.000 2.562 45 C HA 0.598 5.058 4.460 0.002 0.000 0.332 45 C C 1.775 176.704 174.990 -0.101 0.000 1.201 45 C CA -0.254 58.584 59.018 -0.299 0.000 1.803 45 C CB 1.205 28.827 27.740 -0.197 0.000 2.328 45 C HN 1.011 nan 8.230 nan 0.000 0.500 46 G N 1.828 110.680 108.800 0.087 0.000 2.498 46 G HA2 -0.104 3.857 3.960 0.002 0.000 0.219 46 G HA3 -0.104 3.857 3.960 0.002 0.000 0.219 46 G C 1.459 176.285 174.900 -0.123 0.000 1.119 46 G CA 1.265 46.431 45.100 0.110 0.000 0.766 46 G HN 0.743 nan 8.290 nan 0.000 0.552 47 S N 0.747 116.484 115.700 0.062 0.000 2.387 47 S HA -0.049 4.422 4.470 0.002 0.000 0.226 47 S C 1.939 176.642 174.600 0.172 0.000 1.026 47 S CA 1.014 59.357 58.200 0.239 0.000 0.972 47 S CB -0.121 63.348 63.200 0.448 0.000 0.814 47 S HN 0.371 nan 8.310 nan 0.000 0.477 48 D N 1.387 121.850 120.400 0.105 0.000 2.178 48 D HA -0.138 4.503 4.640 0.002 0.000 0.201 48 D C 1.953 178.431 176.300 0.298 0.000 0.980 48 D CA 0.822 54.911 54.000 0.148 0.000 0.842 48 D CB -0.370 40.484 40.800 0.090 0.000 0.948 48 D HN 0.476 nan 8.370 nan 0.000 0.472 49 Q N -0.102 119.809 119.800 0.185 0.000 2.124 49 Q HA -0.187 4.154 4.340 0.002 0.000 0.202 49 Q C 1.889 178.044 176.000 0.258 0.000 0.977 49 Q CA 1.104 57.058 55.803 0.252 0.000 0.850 49 Q CB 0.086 28.905 28.738 0.135 0.000 0.901 49 Q HN 0.366 nan 8.270 nan 0.000 0.429 50 H N 0.149 119.379 119.070 0.266 0.000 2.352 50 H HA -0.141 4.416 4.556 0.001 0.000 0.299 50 H C 2.100 177.640 175.328 0.353 0.000 1.097 50 H CA 1.637 57.861 56.048 0.294 0.000 1.311 50 H CB -0.228 29.765 29.762 0.385 0.000 1.377 50 H HN 0.349 nan 8.280 nan 0.000 0.504 51 I N -0.205 120.631 120.570 0.444 0.000 2.202 51 I HA -0.292 3.879 4.170 0.002 0.000 0.242 51 I C 2.466 178.783 176.117 0.335 0.000 1.091 51 I CA 1.100 62.586 61.300 0.309 0.000 1.368 51 I CB -0.392 37.705 38.000 0.162 0.000 1.058 51 I HN 0.089 nan 8.210 nan 0.000 0.410 52 Y N 1.932 122.403 120.300 0.286 0.000 2.224 52 Y HA -0.196 4.355 4.550 0.002 0.000 0.289 52 Y C 2.463 178.518 175.900 0.258 0.000 1.146 52 Y CA 1.569 59.844 58.100 0.293 0.000 1.182 52 Y CB -0.171 38.503 38.460 0.356 0.000 0.983 52 Y HN -0.015 nan 8.280 nan 0.000 0.524 53 R N -0.459 120.196 120.500 0.257 0.000 2.299 53 R HA 0.120 4.461 4.340 0.002 0.000 0.197 53 R C 1.316 177.702 176.300 0.143 0.000 0.971 53 R CA 0.680 56.860 56.100 0.133 0.000 1.030 53 R CB -0.225 30.190 30.300 0.192 0.000 0.932 53 R HN 0.530 nan 8.270 nan 0.000 0.477 54 G N 1.288 110.215 108.800 0.212 0.000 2.137 54 G HA2 -0.256 3.705 3.960 0.002 0.000 0.237 54 G HA3 -0.256 3.705 3.960 0.002 0.000 0.237 54 G C 0.712 175.738 174.900 0.210 0.000 1.002 54 G CA -0.022 45.202 45.100 0.207 0.000 0.702 54 G HN 0.199 nan 8.290 nan 0.000 0.515 55 R N -1.200 119.478 120.500 0.295 0.000 2.308 55 R HA 0.320 4.661 4.340 0.002 0.000 0.202 55 R C 0.208 176.754 176.300 0.411 0.000 0.898 55 R CA 0.037 56.355 56.100 0.363 0.000 1.046 55 R CB 0.295 30.864 30.300 0.448 0.000 1.026 55 R HN 0.516 nan 8.270 nan 0.000 0.512 56 F N 1.564 121.656 119.950 0.237 0.000 2.539 56 F HA 0.395 4.923 4.527 0.002 0.000 0.328 56 F C -0.502 175.332 175.800 0.057 0.000 1.148 56 F CA -1.174 56.922 58.000 0.161 0.000 0.940 56 F CB 1.073 40.242 39.000 0.281 0.000 1.194 56 F HN -0.277 nan 8.300 nan 0.000 0.438 57 I N 7.465 127.892 120.570 -0.238 0.000 2.396 57 I HA 0.279 4.450 4.170 0.002 0.000 0.289 57 I C -0.035 176.016 176.117 -0.109 0.000 1.056 57 I CA -0.377 60.835 61.300 -0.147 0.000 1.365 57 I CB 0.608 38.513 38.000 -0.157 0.000 1.407 57 I HN 0.387 nan 8.210 nan 0.000 0.509 58 V N 5.644 125.480 119.914 -0.130 0.000 2.960 58 V HA 0.728 4.849 4.120 0.002 0.000 0.315 58 V C -2.665 173.392 176.094 -0.062 0.000 1.087 58 V CA -2.373 59.840 62.300 -0.146 0.000 0.982 58 V CB 1.569 33.257 31.823 -0.225 0.000 1.039 58 V HN 0.480 nan 8.190 nan 0.000 0.437 59 P HA 0.304 nan 4.420 nan 0.000 0.269 59 P C -0.986 176.450 177.300 0.227 0.000 1.215 59 P CA -0.232 62.923 63.100 0.092 0.000 0.780 59 P CB 0.208 31.945 31.700 0.063 0.000 0.898 60 K N 1.360 121.886 120.400 0.211 0.000 2.451 60 K HA 0.380 4.701 4.320 0.002 0.000 0.280 60 K C 1.347 177.977 176.600 0.049 0.000 1.020 60 K CA 1.136 57.515 56.287 0.153 0.000 1.008 60 K CB -0.657 31.871 32.500 0.046 0.000 0.917 60 K HN 0.775 nan 8.250 nan 0.000 0.478 61 G N 1.292 110.045 108.800 -0.079 0.000 2.141 61 G HA2 -0.288 3.673 3.960 0.002 0.000 0.231 61 G HA3 -0.288 3.673 3.960 0.002 0.000 0.231 61 G C -0.467 174.466 174.900 0.054 0.000 0.984 61 G CA 0.040 45.074 45.100 -0.110 0.000 0.660 61 G HN 0.762 nan 8.290 nan 0.000 0.525 62 H N 0.248 119.358 119.070 0.068 0.000 2.610 62 H HA 0.543 5.100 4.556 0.001 0.000 0.336 62 H C 0.491 175.878 175.328 0.099 0.000 1.087 62 H CA 0.031 56.135 56.048 0.093 0.000 1.405 62 H CB 1.051 30.876 29.762 0.106 0.000 1.460 62 H HN 0.138 nan 8.280 nan 0.000 0.538 63 V N 6.853 126.565 119.914 -0.336 0.000 2.488 63 V HA 0.063 4.184 4.120 0.002 0.000 0.277 63 V C 0.026 176.027 176.094 -0.155 0.000 1.046 63 V CA -0.529 61.667 62.300 -0.174 0.000 0.986 63 V CB 0.546 32.300 31.823 -0.116 0.000 0.989 63 V HN 0.534 nan 8.190 nan 0.000 0.475 64 L N 3.419 124.652 121.223 0.016 0.000 2.454 64 L HA 0.898 5.239 4.340 0.002 0.000 0.256 64 L C 0.675 177.585 176.870 0.065 0.000 1.136 64 L CA 0.664 55.554 54.840 0.083 0.000 0.804 64 L CB 0.961 43.102 42.059 0.137 0.000 1.181 64 L HN 0.983 nan 8.230 nan 0.000 0.469 65 G N 0.452 109.293 108.800 0.068 0.000 3.233 65 G HA2 0.022 3.983 3.960 0.002 0.000 0.686 65 G HA3 0.022 3.983 3.960 0.002 0.000 0.686 65 G C -0.464 174.475 174.900 0.065 0.000 1.153 65 G CA -0.110 44.983 45.100 -0.011 0.000 0.853 65 G HN 1.173 nan 8.290 nan 0.000 0.582 66 H N 0.150 119.228 119.070 0.013 0.000 2.865 66 H HA 0.337 4.894 4.556 0.001 0.000 0.247 66 H C -0.146 175.249 175.328 0.112 0.000 1.181 66 H CA 0.087 56.220 56.048 0.141 0.000 0.975 66 H CB 0.712 30.646 29.762 0.287 0.000 1.899 66 H HN 0.527 nan 8.280 nan 0.000 0.651 67 E N 2.185 122.284 120.200 -0.169 0.000 3.170 67 E HA 0.331 4.682 4.350 0.002 0.000 0.212 67 E C -0.693 175.857 176.600 -0.083 0.000 1.143 67 E CA -0.291 56.042 56.400 -0.112 0.000 1.139 67 E CB 1.074 30.645 29.700 -0.215 0.000 1.346 67 E HN 0.356 nan 8.360 nan 0.000 0.432 68 I N 1.138 121.665 120.570 -0.072 0.000 2.331 68 I HA 0.218 4.389 4.170 0.002 0.000 0.292 68 I C 0.129 176.213 176.117 -0.056 0.000 0.998 68 I CA -0.274 60.965 61.300 -0.103 0.000 1.267 68 I CB 1.620 39.495 38.000 -0.208 0.000 1.386 68 I HN 0.020 nan 8.210 nan 0.000 0.476 69 T N 4.493 119.032 114.554 -0.025 0.000 2.792 69 T HA 0.741 5.092 4.350 0.002 0.000 0.280 69 T C 0.111 174.812 174.700 0.003 0.000 0.990 69 T CA -0.718 61.396 62.100 0.023 0.000 0.960 69 T CB 1.740 70.671 68.868 0.105 0.000 0.939 69 T HN 0.874 nan 8.240 nan 0.000 0.439 70 G N 1.574 110.371 108.800 -0.005 0.000 2.721 70 G HA2 0.683 4.644 3.960 0.002 0.000 0.296 70 G HA3 0.683 4.644 3.960 0.002 0.000 0.296 70 G C -1.806 173.094 174.900 0.001 0.000 1.383 70 G CA -0.769 44.325 45.100 -0.010 0.000 0.788 70 G HN 0.571 nan 8.290 nan 0.000 0.500 71 E N -0.441 119.759 120.200 0.001 0.000 2.210 71 E HA 0.447 4.798 4.350 0.002 0.000 0.266 71 E C -0.607 176.007 176.600 0.024 0.000 0.883 71 E CA -0.712 55.694 56.400 0.010 0.000 0.761 71 E CB 2.790 32.493 29.700 0.005 0.000 1.156 71 E HN 0.229 nan 8.360 nan 0.000 0.412 72 V N 4.066 123.993 119.914 0.021 0.000 2.450 72 V HA -0.047 4.074 4.120 0.002 0.000 0.281 72 V C 1.144 177.267 176.094 0.047 0.000 1.019 72 V CA 0.349 62.668 62.300 0.032 0.000 1.062 72 V CB 0.337 32.172 31.823 0.020 0.000 0.979 72 V HN 0.668 nan 8.190 nan 0.000 0.477 73 V N 1.204 121.162 119.914 0.074 0.000 3.635 73 V HA 0.456 4.577 4.120 0.002 0.000 0.266 73 V C 0.472 176.609 176.094 0.072 0.000 1.316 73 V CA 0.347 62.697 62.300 0.084 0.000 1.060 73 V CB 0.187 32.096 31.823 0.143 0.000 0.820 73 V HN 0.796 nan 8.190 nan 0.000 0.447 74 E N 1.171 121.414 120.200 0.072 0.000 2.366 74 E HA 0.588 4.939 4.350 0.002 0.000 0.278 74 E C -1.574 175.054 176.600 0.047 0.000 0.923 74 E CA -0.789 55.646 56.400 0.059 0.000 0.761 74 E CB 2.350 32.099 29.700 0.083 0.000 1.231 74 E HN 0.574 nan 8.360 nan 0.000 0.443 75 K N 1.210 121.630 120.400 0.033 0.000 2.502 75 K HA 0.645 4.966 4.320 0.002 0.000 0.257 75 K C -0.071 176.538 176.600 0.015 0.000 0.938 75 K CA -1.038 55.265 56.287 0.026 0.000 0.819 75 K CB 1.925 34.441 32.500 0.026 0.000 1.333 75 K HN 0.464 nan 8.250 nan 0.000 0.434 76 G N 0.212 109.014 108.800 0.004 0.000 0.000 76 G HA2 0.101 4.062 3.960 0.002 0.000 0.000 76 G HA3 0.101 4.062 3.960 0.002 0.000 0.000 76 G C 0.834 175.735 174.900 0.001 0.000 0.000 76 G CA -0.196 44.897 45.100 -0.012 0.000 0.000 76 G HN 0.749 nan 8.290 nan 0.000 0.000 77 S N -1.697 114.001 115.700 -0.002 0.000 2.453 77 S HA -0.071 4.400 4.470 0.002 0.000 0.231 77 S C 0.971 175.584 174.600 0.022 0.000 1.005 77 S CA 1.320 59.526 58.200 0.009 0.000 0.949 77 S CB 0.143 63.347 63.200 0.007 0.000 0.774 77 S HN 0.441 nan 8.310 nan 0.000 0.510 78 D N 1.381 121.799 120.400 0.030 0.000 3.163 78 D HA 0.341 4.982 4.640 0.002 0.000 0.284 78 D C -1.201 175.142 176.300 0.072 0.000 1.368 78 D CA -0.284 53.749 54.000 0.056 0.000 0.895 78 D CB 0.446 41.293 40.800 0.079 0.000 1.061 78 D HN 0.136 nan 8.370 nan 0.000 0.496 79 V N 2.364 122.309 119.914 0.053 0.000 2.349 79 V HA 0.239 4.360 4.120 0.002 0.000 0.284 79 V C 0.875 176.994 176.094 0.042 0.000 1.014 79 V CA -0.542 61.791 62.300 0.055 0.000 0.826 79 V CB 1.433 33.284 31.823 0.046 0.000 1.009 79 V HN 0.335 nan 8.190 nan 0.000 0.431 80 E N 4.400 124.626 120.200 0.044 0.000 2.511 80 E HA 0.238 4.588 4.350 0.002 0.000 0.209 80 E C 0.754 177.370 176.600 0.027 0.000 0.986 80 E CA -0.008 56.412 56.400 0.033 0.000 0.974 80 E CB 0.470 30.191 29.700 0.035 0.000 1.030 80 E HN 0.623 nan 8.360 nan 0.000 0.490 81 L N 0.302 121.542 121.223 0.027 0.000 2.781 81 L HA 0.355 4.696 4.340 0.002 0.000 0.245 81 L C 0.249 177.125 176.870 0.009 0.000 1.118 81 L CA -0.167 54.683 54.840 0.017 0.000 0.918 81 L CB 0.483 42.552 42.059 0.016 0.000 1.246 81 L HN 0.160 nan 8.230 nan 0.000 0.526 82 M N 0.253 119.861 119.600 0.013 0.000 2.311 82 M HA 0.424 4.905 4.480 0.002 0.000 0.325 82 M C -1.201 175.106 176.300 0.012 0.000 1.061 82 M CA -0.343 54.961 55.300 0.007 0.000 0.957 82 M CB 1.876 34.480 32.600 0.006 0.000 1.646 82 M HN -0.171 nan 8.290 nan 0.000 0.434 83 D N 1.848 122.253 120.400 0.009 0.000 2.269 83 D HA 0.508 5.149 4.640 0.002 0.000 0.244 83 D C -0.222 176.086 176.300 0.013 0.000 0.992 83 D CA -0.540 53.468 54.000 0.012 0.000 0.894 83 D CB 2.055 42.861 40.800 0.010 0.000 1.248 83 D HN 0.387 nan 8.370 nan 0.000 0.468 84 I N 0.932 121.512 120.570 0.016 0.000 2.752 84 I HA 0.113 4.284 4.170 0.002 0.000 0.289 84 I C 1.715 177.842 176.117 0.016 0.000 1.197 84 I CA 1.322 62.633 61.300 0.019 0.000 1.432 84 I CB 0.120 38.131 38.000 0.019 0.000 1.359 84 I HN 0.756 nan 8.210 nan 0.000 0.571 85 G N 3.543 112.354 108.800 0.018 0.000 2.217 85 G HA2 -0.231 3.730 3.960 0.002 0.000 0.246 85 G HA3 -0.231 3.730 3.960 0.002 0.000 0.246 85 G C 0.088 174.998 174.900 0.016 0.000 0.990 85 G CA -0.207 44.902 45.100 0.015 0.000 0.627 85 G HN 0.573 nan 8.290 nan 0.000 0.522 86 D N 0.572 120.980 120.400 0.013 0.000 2.458 86 D HA 0.382 5.023 4.640 0.002 0.000 0.243 86 D C 0.579 176.888 176.300 0.014 0.000 1.146 86 D CA -0.120 53.886 54.000 0.012 0.000 0.877 86 D CB 1.314 42.113 40.800 -0.002 0.000 1.176 86 D HN 0.314 nan 8.370 nan 0.000 0.461 87 L N 4.253 125.500 121.223 0.041 0.000 2.319 87 L HA 0.332 4.673 4.340 0.002 0.000 0.280 87 L C -0.526 176.346 176.870 0.004 0.000 1.099 87 L CA -0.230 54.657 54.840 0.078 0.000 0.828 87 L CB 0.842 43.002 42.059 0.167 0.000 1.150 87 L HN 0.226 nan 8.230 nan 0.000 0.442 88 V N 1.525 121.388 119.914 -0.085 0.000 3.078 88 V HA 0.735 4.856 4.120 0.002 0.000 0.311 88 V C -0.430 175.448 176.094 -0.359 0.000 1.138 88 V CA -0.666 61.447 62.300 -0.311 0.000 1.007 88 V CB 1.616 33.326 31.823 -0.189 0.000 1.045 88 V HN 0.776 nan 8.190 nan 0.000 0.432 89 S N 1.212 116.575 115.700 -0.561 0.000 2.489 89 S HA 0.775 5.246 4.470 0.002 0.000 0.291 89 S C -0.644 173.849 174.600 -0.178 0.000 1.151 89 S CA -0.463 57.553 58.200 -0.306 0.000 1.082 89 S CB 1.344 64.345 63.200 -0.332 0.000 1.019 89 S HN 1.011 nan 8.310 nan 0.000 0.492 90 V N 7.340 127.199 119.914 -0.091 0.000 2.357 90 V HA 0.450 4.571 4.120 0.002 0.000 0.284 90 V C -2.133 173.982 176.094 0.035 0.000 1.018 90 V CA -2.015 60.251 62.300 -0.058 0.000 0.841 90 V CB 1.138 32.875 31.823 -0.145 0.000 0.991 90 V HN 0.746 nan 8.190 nan 0.000 0.437 91 P HA 0.075 nan 4.420 nan 0.000 0.268 91 P C 0.711 178.147 177.300 0.228 0.000 1.205 91 P CA -0.179 62.981 63.100 0.100 0.000 0.771 91 P CB 0.592 32.277 31.700 -0.024 0.000 0.858 92 F N 1.514 121.612 119.950 0.245 0.000 2.293 92 F HA -0.012 4.516 4.527 0.002 0.000 0.300 92 F C 0.618 176.600 175.800 0.304 0.000 1.086 92 F CA 0.008 58.241 58.000 0.389 0.000 1.375 92 F CB -1.058 38.199 39.000 0.428 0.000 1.045 92 F HN 0.082 nan 8.300 nan 0.000 0.516 93 N N 2.557 120.855 118.700 -0.670 0.000 2.452 93 N HA 0.066 4.806 4.740 0.002 0.000 0.266 93 N C -0.643 174.694 175.510 -0.288 0.000 1.209 93 N CA 0.023 52.742 53.050 -0.552 0.000 0.929 93 N CB 1.707 39.868 38.487 -0.543 0.000 1.063 93 N HN 0.030 nan 8.380 nan 0.000 0.472 94 V N 1.752 121.428 119.914 -0.396 0.000 2.427 94 V HA 0.428 4.549 4.120 0.002 0.000 0.268 94 V C 0.534 176.428 176.094 -0.333 0.000 1.046 94 V CA -0.358 61.618 62.300 -0.540 0.000 0.970 94 V CB 0.259 31.477 31.823 -1.008 0.000 1.001 94 V HN 0.775 nan 8.190 nan 0.000 0.476 95 A N 3.643 126.328 122.820 -0.225 0.000 2.449 95 A HA 0.556 4.876 4.320 0.002 0.000 0.302 95 A C 0.609 177.988 177.584 -0.342 0.000 1.048 95 A CA -0.061 51.860 52.037 -0.193 0.000 0.708 95 A CB 1.509 20.503 19.000 -0.009 0.000 1.274 95 A HN 1.091 nan 8.150 nan 0.000 0.410 96 C N -0.225 118.665 119.300 -0.683 0.000 2.512 96 C HA 0.509 4.970 4.460 0.002 0.000 0.276 96 C C 1.885 176.216 174.990 -1.098 0.000 1.368 96 C CA 0.737 58.955 59.018 -1.332 0.000 1.755 96 C CB -0.685 26.337 27.740 -1.196 0.000 2.008 96 C HN 2.535 nan 8.230 nan 0.000 0.511 97 G N 1.022 109.083 108.800 -1.233 0.000 2.162 97 G HA2 -0.286 3.675 3.960 0.002 0.000 0.260 97 G HA3 -0.286 3.675 3.960 0.002 0.000 0.260 97 G C 0.931 175.376 174.900 -0.758 0.000 0.976 97 G CA 0.785 44.880 45.100 -1.675 0.000 0.655 97 G HN 0.663 nan 8.290 nan 0.000 0.533 98 R N -0.974 119.193 120.500 -0.556 0.000 2.507 98 R HA 0.280 4.621 4.340 0.002 0.000 0.230 98 R C 1.871 178.025 176.300 -0.243 0.000 0.897 98 R CA 0.502 56.403 56.100 -0.331 0.000 1.006 98 R CB -0.048 30.083 30.300 -0.282 0.000 1.341 98 R HN 0.738 nan 8.270 nan 0.000 0.604 99 C N 0.325 119.466 119.300 -0.264 0.000 2.553 99 C HA 0.359 4.820 4.460 0.002 0.000 0.345 99 C C 2.058 176.959 174.990 -0.148 0.000 1.369 99 C CA -0.897 58.014 59.018 -0.177 0.000 2.447 99 C CB 1.432 29.072 27.740 -0.168 0.000 2.358 99 C HN 0.398 nan 8.230 nan 0.000 0.676 100 R N 1.315 121.754 120.500 -0.102 0.000 2.094 100 R HA -0.148 4.193 4.340 0.002 0.000 0.239 100 R C 1.792 178.045 176.300 -0.079 0.000 1.137 100 R CA 2.523 58.576 56.100 -0.079 0.000 0.943 100 R CB -0.882 29.385 30.300 -0.055 0.000 0.850 100 R HN 0.861 nan 8.270 nan 0.000 0.433 101 N N 0.354 119.005 118.700 -0.082 0.000 2.120 101 N HA -0.127 4.614 4.740 0.002 0.000 0.188 101 N C 1.951 177.410 175.510 -0.085 0.000 1.024 101 N CA 1.468 54.474 53.050 -0.072 0.000 0.852 101 N CB -0.763 37.685 38.487 -0.065 0.000 1.003 101 N HN 0.268 nan 8.380 nan 0.000 0.424 102 C N 0.926 120.143 119.300 -0.138 0.000 2.425 102 C HA -0.021 4.440 4.460 0.002 0.000 0.277 102 C C 2.406 177.317 174.990 -0.132 0.000 1.280 102 C CA 0.443 59.358 59.018 -0.173 0.000 1.744 102 C CB -0.646 26.859 27.740 -0.391 0.000 1.989 102 C HN 0.476 nan 8.230 nan 0.000 0.491 103 K N 0.528 120.847 120.400 -0.134 0.000 2.217 103 K HA -0.076 4.245 4.320 0.002 0.000 0.202 103 K C 1.293 177.866 176.600 -0.046 0.000 1.051 103 K CA 0.932 57.165 56.287 -0.090 0.000 0.952 103 K CB -0.098 32.347 32.500 -0.091 0.000 0.736 103 K HN 0.604 nan 8.250 nan 0.000 0.453 104 E N 0.168 120.343 120.200 -0.043 0.000 2.394 104 E HA 0.182 4.533 4.350 0.002 0.000 0.191 104 E C -0.365 176.223 176.600 -0.020 0.000 1.044 104 E CA -0.006 56.379 56.400 -0.027 0.000 0.939 104 E CB 0.564 30.249 29.700 -0.026 0.000 1.089 104 E HN 0.266 nan 8.360 nan 0.000 0.456 105 A N 2.197 125.009 122.820 -0.013 0.000 2.745 105 A HA -0.219 4.102 4.320 0.002 0.000 0.296 105 A C 0.324 177.891 177.584 -0.030 0.000 1.500 105 A CA 0.696 52.726 52.037 -0.012 0.000 0.766 105 A CB -0.980 18.002 19.000 -0.030 0.000 1.030 105 A HN 0.215 nan 8.150 nan 0.000 0.489 106 R N -0.027 120.457 120.500 -0.027 0.000 2.886 106 R HA 0.253 4.594 4.340 0.002 0.000 0.306 106 R C 1.286 177.557 176.300 -0.048 0.000 1.300 106 R CA 0.484 56.562 56.100 -0.036 0.000 1.441 106 R CB -0.075 30.210 30.300 -0.026 0.000 1.328 106 R HN 0.928 nan 8.270 nan 0.000 0.629 107 S N -0.450 115.227 115.700 -0.039 0.000 2.547 107 S HA -0.130 4.341 4.470 0.002 0.000 0.235 107 S C 1.270 175.804 174.600 -0.109 0.000 0.980 107 S CA 0.951 59.127 58.200 -0.041 0.000 0.941 107 S CB -0.011 63.215 63.200 0.043 0.000 0.763 107 S HN 0.425 nan 8.310 nan 0.000 0.532 108 D N 2.282 122.614 120.400 -0.114 0.000 2.219 108 D HA -0.115 4.526 4.640 0.002 0.000 0.205 108 D C 1.150 177.394 176.300 -0.093 0.000 0.970 108 D CA 1.254 55.176 54.000 -0.131 0.000 0.851 108 D CB -0.403 40.342 40.800 -0.092 0.000 0.943 108 D HN 0.579 nan 8.370 nan 0.000 0.488 109 V N -0.583 119.289 119.914 -0.070 0.000 2.572 109 V HA 0.291 4.412 4.120 0.002 0.000 0.274 109 V C 0.365 176.419 176.094 -0.066 0.000 1.075 109 V CA -1.628 60.641 62.300 -0.052 0.000 1.237 109 V CB -0.540 31.267 31.823 -0.026 0.000 1.517 109 V HN 0.258 nan 8.190 nan 0.000 0.616 110 C N 2.239 121.484 119.300 -0.091 0.000 2.523 110 C HA 0.153 4.614 4.460 0.002 0.000 0.406 110 C C 1.683 176.623 174.990 -0.082 0.000 1.449 110 C CA 0.764 59.714 59.018 -0.114 0.000 1.588 110 C CB -0.358 27.289 27.740 -0.155 0.000 2.514 110 C HN 0.911 nan 8.230 nan 0.000 0.606 111 E N 2.342 122.491 120.200 -0.086 0.000 2.447 111 E HA -0.000 4.350 4.350 0.002 0.000 0.195 111 E C 0.426 176.998 176.600 -0.047 0.000 1.028 111 E CA -0.173 56.193 56.400 -0.056 0.000 0.876 111 E CB -0.068 29.600 29.700 -0.053 0.000 0.885 111 E HN 0.685 nan 8.360 nan 0.000 0.500 112 N N 2.143 120.797 118.700 -0.075 0.000 2.414 112 N HA -0.057 4.684 4.740 0.002 0.000 0.268 112 N C 0.311 175.835 175.510 0.022 0.000 1.286 112 N CA 0.178 53.198 53.050 -0.050 0.000 0.896 112 N CB 0.471 38.885 38.487 -0.122 0.000 1.093 112 N HN 0.048 nan 8.380 nan 0.000 0.480 113 N N 3.369 122.094 118.700 0.041 0.000 2.520 113 N HA -0.051 4.690 4.740 0.002 0.000 0.185 113 N C 1.333 176.919 175.510 0.126 0.000 1.068 113 N CA 0.446 53.539 53.050 0.071 0.000 0.911 113 N CB 0.116 38.634 38.487 0.051 0.000 0.961 113 N HN 0.591 nan 8.380 nan 0.000 0.446 114 L N -0.643 120.678 121.223 0.163 0.000 2.313 114 L HA 0.018 4.359 4.340 0.002 0.000 0.214 114 L C 1.830 178.935 176.870 0.392 0.000 1.119 114 L CA 0.289 55.287 54.840 0.263 0.000 0.809 114 L CB 0.004 42.238 42.059 0.292 0.000 0.933 114 L HN -0.033 nan 8.230 nan 0.000 0.449 115 V N -0.935 119.181 119.914 0.336 0.000 2.379 115 V HA -0.002 4.119 4.120 0.002 0.000 0.243 115 V C 0.594 176.952 176.094 0.440 0.000 1.035 115 V CA 1.014 63.580 62.300 0.444 0.000 1.035 115 V CB -0.193 31.711 31.823 0.135 0.000 0.673 115 V HN 0.445 nan 8.190 nan 0.000 0.457 116 N N -0.418 118.421 118.700 0.233 0.000 2.572 116 N HA 0.239 4.980 4.740 0.002 0.000 0.287 116 N C -2.519 173.055 175.510 0.107 0.000 1.136 116 N CA -1.442 51.711 53.050 0.171 0.000 0.900 116 N CB 2.349 40.919 38.487 0.138 0.000 1.484 116 N HN -0.055 nan 8.380 nan 0.000 0.526 117 P HA 0.160 nan 4.420 nan 0.000 0.240 117 P C -0.195 177.128 177.300 0.039 0.000 1.190 117 P CA 0.744 63.880 63.100 0.060 0.000 0.781 117 P CB 0.740 32.471 31.700 0.051 0.000 0.931 118 D N -0.662 119.761 120.400 0.038 0.000 2.407 118 D HA 0.347 4.988 4.640 0.002 0.000 0.208 118 D C 0.738 177.048 176.300 0.017 0.000 1.083 118 D CA 0.298 54.311 54.000 0.022 0.000 0.844 118 D CB 1.076 41.886 40.800 0.017 0.000 0.967 118 D HN 0.114 nan 8.370 nan 0.000 0.506 119 A N 0.307 123.142 122.820 0.025 0.000 2.597 119 A HA 0.353 4.674 4.320 0.002 0.000 0.292 119 A C -1.677 175.918 177.584 0.017 0.000 1.057 119 A CA -0.719 51.328 52.037 0.017 0.000 0.674 119 A CB 1.063 20.073 19.000 0.017 0.000 1.278 119 A HN -0.215 nan 8.150 nan 0.000 0.416 120 D N 1.994 122.397 120.400 0.005 0.000 2.741 120 D HA 0.473 5.114 4.640 0.002 0.000 0.233 120 D C -0.361 175.931 176.300 -0.013 0.000 1.160 120 D CA 0.656 54.652 54.000 -0.006 0.000 1.003 120 D CB -0.229 40.563 40.800 -0.013 0.000 1.064 120 D HN 0.737 nan 8.370 nan 0.000 0.503 121 L N -2.505 118.714 121.223 -0.007 0.000 2.731 121 L HA 0.749 5.089 4.340 0.002 0.000 0.256 121 L C -0.911 175.955 176.870 -0.007 0.000 0.947 121 L CA -1.094 53.732 54.840 -0.024 0.000 0.914 121 L CB 1.630 43.678 42.059 -0.019 0.000 1.470 121 L HN 0.028 nan 8.230 nan 0.000 0.421 122 G N 0.990 109.757 108.800 -0.055 0.000 2.524 122 G HA2 0.952 4.912 3.960 0.002 0.000 0.310 122 G HA3 0.952 4.912 3.960 0.002 0.000 0.310 122 G C -1.351 173.497 174.900 -0.086 0.000 1.279 122 G CA -0.351 44.716 45.100 -0.056 0.000 0.974 122 G HN 1.281 nan 8.290 nan 0.000 0.484 123 A N 0.947 123.772 122.820 0.007 0.000 2.555 123 A HA 0.667 4.988 4.320 0.002 0.000 0.297 123 A C -1.067 176.668 177.584 0.251 0.000 1.060 123 A CA -0.804 51.334 52.037 0.168 0.000 0.710 123 A CB 0.665 19.901 19.000 0.393 0.000 1.282 123 A HN 0.617 nan 8.150 nan 0.000 0.399 124 F N 1.417 121.598 119.950 0.386 0.000 2.518 124 F HA 0.424 4.951 4.527 0.001 0.000 0.359 124 F C 1.713 177.724 175.800 0.351 0.000 1.118 124 F CA 1.799 60.024 58.000 0.374 0.000 1.287 124 F CB 0.934 40.107 39.000 0.288 0.000 1.132 124 F HN 1.309 nan 8.300 nan 0.000 0.587 125 G N 2.366 111.490 108.800 0.540 0.000 2.168 125 G HA2 -0.358 3.603 3.960 0.002 0.000 0.257 125 G HA3 -0.358 3.603 3.960 0.002 0.000 0.257 125 G C 0.327 175.347 174.900 0.201 0.000 0.997 125 G CA 0.331 45.654 45.100 0.371 0.000 0.708 125 G HN 0.666 nan 8.290 nan 0.000 0.520 126 F N -0.313 119.861 119.950 0.373 0.000 2.706 126 F HA 0.303 4.831 4.527 0.001 0.000 0.313 126 F C 1.149 177.025 175.800 0.126 0.000 1.096 126 F CA -0.001 58.093 58.000 0.158 0.000 1.219 126 F CB 0.710 39.726 39.000 0.027 0.000 1.051 126 F HN 0.165 nan 8.300 nan 0.000 0.568 127 D N 1.830 122.301 120.400 0.118 0.000 2.697 127 D HA -0.216 4.425 4.640 0.002 0.000 0.238 127 D C -0.736 175.685 176.300 0.202 0.000 1.152 127 D CA 0.597 54.592 54.000 -0.010 0.000 0.666 127 D CB -1.006 39.629 40.800 -0.275 0.000 1.037 127 D HN 0.285 nan 8.370 nan 0.000 0.423 128 L N 0.708 122.125 121.223 0.324 0.000 2.556 128 L HA 0.328 4.669 4.340 0.002 0.000 0.243 128 L C 0.046 177.144 176.870 0.380 0.000 1.331 128 L CA -0.803 54.208 54.840 0.284 0.000 0.927 128 L CB 0.835 43.039 42.059 0.242 0.000 1.219 128 L HN -0.028 nan 8.230 nan 0.000 0.490 129 K N 1.040 121.671 120.400 0.386 0.000 2.450 129 K HA 0.638 4.958 4.320 0.002 0.000 0.257 129 K C 0.627 177.239 176.600 0.020 0.000 0.953 129 K CA 0.133 56.532 56.287 0.187 0.000 0.844 129 K CB 1.598 34.173 32.500 0.126 0.000 1.103 129 K HN 0.360 nan 8.250 nan 0.000 0.429 130 G N 3.120 111.963 108.800 0.071 0.000 2.160 130 G HA2 -0.228 3.733 3.960 0.002 0.000 0.244 130 G HA3 -0.228 3.733 3.960 0.002 0.000 0.244 130 G C -0.874 174.010 174.900 -0.026 0.000 1.022 130 G CA 0.155 45.270 45.100 0.025 0.000 0.741 130 G HN 0.519 nan 8.290 nan 0.000 0.508 131 W N 1.250 122.743 121.300 0.322 0.000 2.291 131 W HA 0.651 5.312 4.660 0.002 0.000 0.312 131 W C 0.774 177.473 176.519 0.301 0.000 1.061 131 W CA -0.825 56.662 57.345 0.237 0.000 1.296 131 W CB 1.101 30.545 29.460 -0.025 0.000 1.223 131 W HN 0.145 nan 8.180 nan 0.000 0.421 132 S N 2.046 117.977 115.700 0.385 0.000 2.558 132 S HA 0.202 4.673 4.470 0.002 0.000 0.291 132 S C 0.922 175.676 174.600 0.257 0.000 1.306 132 S CA -0.038 58.246 58.200 0.139 0.000 1.056 132 S CB 0.392 63.651 63.200 0.098 0.000 0.836 132 S HN 0.653 nan 8.310 nan 0.000 0.504 133 G N 1.327 110.173 108.800 0.077 0.000 2.683 133 G HA2 0.419 4.380 3.960 0.002 0.000 0.260 133 G HA3 0.419 4.380 3.960 0.002 0.000 0.260 133 G C 0.792 175.723 174.900 0.053 0.000 1.238 133 G CA -0.226 44.957 45.100 0.138 0.000 0.934 133 G HN 0.855 nan 8.290 nan 0.000 0.534 134 G N -1.559 107.237 108.800 -0.005 0.000 3.519 134 G HA2 0.202 4.163 3.960 0.002 0.000 0.269 134 G HA3 0.202 4.163 3.960 0.002 0.000 0.269 134 G C 0.595 175.457 174.900 -0.063 0.000 1.028 134 G CA -0.239 44.817 45.100 -0.074 0.000 0.809 134 G HN 0.519 nan 8.290 nan 0.000 0.521 135 Q N 1.126 120.905 119.800 -0.035 0.000 3.184 135 Q HA 0.569 4.910 4.340 0.002 0.000 0.288 135 Q C 0.237 176.215 176.000 -0.036 0.000 1.412 135 Q CA -0.154 55.630 55.803 -0.032 0.000 0.991 135 Q CB 0.326 29.071 28.738 0.012 0.000 1.688 135 Q HN 0.437 nan 8.270 nan 0.000 0.554 136 A N 0.362 123.146 122.820 -0.060 0.000 2.557 136 A HA 0.293 4.614 4.320 0.002 0.000 0.292 136 A C -0.169 177.340 177.584 -0.125 0.000 1.139 136 A CA -0.691 51.307 52.037 -0.065 0.000 0.665 136 A CB 0.914 19.900 19.000 -0.023 0.000 1.285 136 A HN 0.429 nan 8.150 nan 0.000 0.433 137 E N -1.116 118.990 120.200 -0.157 0.000 2.158 137 E HA 0.070 4.420 4.350 0.002 0.000 0.191 137 E C -0.783 175.522 176.600 -0.491 0.000 0.982 137 E CA 1.229 57.420 56.400 -0.349 0.000 0.823 137 E CB 0.053 29.544 29.700 -0.348 0.000 0.766 137 E HN 0.528 nan 8.360 nan 0.000 0.468 138 Y N -1.325 118.989 120.300 0.022 0.000 2.588 138 Y HA 0.535 5.086 4.550 0.001 0.000 0.343 138 Y C -0.624 175.216 175.900 -0.100 0.000 1.065 138 Y CA -1.130 56.932 58.100 -0.063 0.000 1.038 138 Y CB 2.175 40.493 38.460 -0.238 0.000 1.297 138 Y HN -0.306 nan 8.280 nan 0.000 0.467 139 V N 2.894 122.843 119.914 0.058 0.000 2.969 139 V HA 0.497 4.618 4.120 0.002 0.000 0.304 139 V C -1.831 174.285 176.094 0.036 0.000 1.192 139 V CA -0.800 61.510 62.300 0.016 0.000 0.962 139 V CB 2.151 33.938 31.823 -0.060 0.000 1.045 139 V HN 0.667 nan 8.190 nan 0.000 0.428 140 L N 7.205 128.492 121.223 0.106 0.000 2.331 140 L HA 0.704 5.045 4.340 0.002 0.000 0.278 140 L C -0.757 176.262 176.870 0.248 0.000 1.106 140 L CA 0.501 55.443 54.840 0.170 0.000 0.824 140 L CB 1.413 43.613 42.059 0.235 0.000 1.142 140 L HN 0.484 nan 8.230 nan 0.000 0.443 141 V N 7.608 127.628 119.914 0.177 0.000 2.376 141 V HA 0.493 4.614 4.120 0.002 0.000 0.287 141 V C -2.098 174.072 176.094 0.126 0.000 1.015 141 V CA -1.276 61.148 62.300 0.206 0.000 0.834 141 V CB 1.329 33.217 31.823 0.108 0.000 1.001 141 V HN 0.762 nan 8.190 nan 0.000 0.428 142 P HA 0.258 nan 4.420 nan 0.000 0.276 142 P C -0.579 176.731 177.300 0.016 0.000 1.252 142 P CA -0.166 62.884 63.100 -0.085 0.000 0.802 142 P CB 0.345 31.776 31.700 -0.449 0.000 1.035 143 Y N -1.818 118.582 120.300 0.167 0.000 3.037 143 Y HA -0.251 4.299 4.550 0.001 0.000 0.204 143 Y C 1.751 177.697 175.900 0.075 0.000 1.275 143 Y CA 0.197 58.287 58.100 -0.016 0.000 1.066 143 Y CB -2.636 35.718 38.460 -0.176 0.000 1.305 143 Y HN 0.453 nan 8.280 nan 0.000 0.499 144 A N -0.353 122.576 122.820 0.181 0.000 1.940 144 A HA -0.227 4.093 4.320 0.002 0.000 0.219 144 A C 2.038 179.677 177.584 0.092 0.000 1.176 144 A CA 2.026 54.131 52.037 0.114 0.000 0.631 144 A CB -0.223 18.826 19.000 0.082 0.000 0.814 144 A HN 0.566 nan 8.150 nan 0.000 0.446 145 D N -1.956 118.515 120.400 0.119 0.000 2.117 145 D HA -0.131 4.510 4.640 0.002 0.000 0.198 145 D C 1.658 178.018 176.300 0.100 0.000 0.982 145 D CA 1.509 55.565 54.000 0.094 0.000 0.828 145 D CB -0.306 40.556 40.800 0.104 0.000 0.967 145 D HN 0.635 nan 8.370 nan 0.000 0.464 146 Y N 0.363 120.674 120.300 0.018 0.000 2.243 146 Y HA -0.042 4.508 4.550 0.001 0.000 0.293 146 Y C 2.167 178.052 175.900 -0.026 0.000 1.124 146 Y CA 1.141 59.230 58.100 -0.017 0.000 1.159 146 Y CB -0.076 38.357 38.460 -0.045 0.000 1.008 146 Y HN -0.195 nan 8.280 nan 0.000 0.527 147 M N 0.270 119.858 119.600 -0.020 0.000 2.098 147 M HA -0.045 4.436 4.480 0.002 0.000 0.262 147 M C 0.590 176.803 176.300 -0.145 0.000 1.072 147 M CA 1.025 56.264 55.300 -0.102 0.000 1.133 147 M CB -0.855 31.786 32.600 0.067 0.000 1.344 147 M HN 0.075 nan 8.290 nan 0.000 0.414 148 L N 1.189 122.357 121.223 -0.091 0.000 2.417 148 L HA 0.174 4.515 4.340 0.002 0.000 0.268 148 L C -0.223 176.548 176.870 -0.165 0.000 1.158 148 L CA -0.532 54.240 54.840 -0.115 0.000 0.819 148 L CB 0.388 42.397 42.059 -0.082 0.000 1.112 148 L HN 0.105 nan 8.230 nan 0.000 0.458 149 L N 3.772 124.861 121.223 -0.223 0.000 2.294 149 L HA 0.332 4.673 4.340 0.002 0.000 0.283 149 L C -0.230 176.401 176.870 -0.400 0.000 1.015 149 L CA -0.153 54.524 54.840 -0.271 0.000 0.831 149 L CB 0.783 42.679 42.059 -0.272 0.000 1.217 149 L HN 0.386 nan 8.230 nan 0.000 0.420 150 K N 5.140 125.385 120.400 -0.257 0.000 2.379 150 K HA 0.211 4.532 4.320 0.002 0.000 0.284 150 K C -0.872 175.619 176.600 -0.182 0.000 1.044 150 K CA 0.265 56.425 56.287 -0.212 0.000 0.974 150 K CB 0.425 32.876 32.500 -0.081 0.000 0.962 150 K HN 0.494 nan 8.250 nan 0.000 0.474 151 F N 2.316 122.255 119.950 -0.018 0.000 2.462 151 F HA 0.086 4.613 4.527 0.001 0.000 0.354 151 F C 1.717 177.504 175.800 -0.021 0.000 1.192 151 F CA -0.800 57.187 58.000 -0.022 0.000 1.173 151 F CB 0.676 39.660 39.000 -0.027 0.000 1.402 151 F HN 0.852 nan 8.300 nan 0.000 0.595 152 G N 1.823 110.714 108.800 0.152 0.000 2.556 152 G HA2 -0.311 3.650 3.960 0.002 0.000 0.220 152 G HA3 -0.311 3.650 3.960 0.002 0.000 0.220 152 G C 0.198 175.132 174.900 0.057 0.000 1.156 152 G CA 0.781 45.927 45.100 0.076 0.000 0.766 152 G HN 0.522 nan 8.290 nan 0.000 0.583 153 D N -1.120 119.308 120.400 0.047 0.000 2.427 153 D HA 0.372 5.013 4.640 0.002 0.000 0.226 153 D C 1.263 177.567 176.300 0.006 0.000 1.076 153 D CA -0.477 53.529 54.000 0.010 0.000 0.849 153 D CB 1.205 41.991 40.800 -0.024 0.000 1.052 153 D HN 0.046 nan 8.370 nan 0.000 0.515 154 K N 1.887 122.295 120.400 0.015 0.000 2.074 154 K HA -0.192 4.129 4.320 0.002 0.000 0.209 154 K C 1.191 177.773 176.600 -0.030 0.000 1.048 154 K CA 1.452 57.745 56.287 0.010 0.000 0.926 154 K CB 0.268 32.776 32.500 0.013 0.000 0.713 154 K HN 0.366 nan 8.250 nan 0.000 0.444 155 E N 0.283 120.460 120.200 -0.039 0.000 2.072 155 E HA -0.175 4.176 4.350 0.002 0.000 0.190 155 E C 1.885 178.435 176.600 -0.083 0.000 0.982 155 E CA 0.968 57.335 56.400 -0.055 0.000 0.803 155 E CB -0.018 29.654 29.700 -0.047 0.000 0.755 155 E HN 0.269 nan 8.360 nan 0.000 0.453 156 Q N 0.003 119.746 119.800 -0.094 0.000 2.084 156 Q HA -0.167 4.174 4.340 0.002 0.000 0.202 156 Q C 1.974 177.873 176.000 -0.168 0.000 0.978 156 Q CA 1.657 57.381 55.803 -0.131 0.000 0.844 156 Q CB -0.130 28.525 28.738 -0.139 0.000 0.898 156 Q HN 0.294 nan 8.270 nan 0.000 0.426 157 A N 0.298 123.009 122.820 -0.183 0.000 1.897 157 A HA -0.109 4.212 4.320 0.002 0.000 0.215 157 A C 1.976 179.402 177.584 -0.263 0.000 1.181 157 A CA 1.146 52.996 52.037 -0.312 0.000 0.620 157 A CB -0.301 18.466 19.000 -0.389 0.000 0.821 157 A HN 0.386 nan 8.150 nan 0.000 0.443 158 M N -0.045 119.459 119.600 -0.160 0.000 2.374 158 M HA -0.056 4.425 4.480 0.002 0.000 0.264 158 M C 1.469 177.702 176.300 -0.112 0.000 1.067 158 M CA 1.024 56.254 55.300 -0.117 0.000 1.103 158 M CB -1.223 31.335 32.600 -0.070 0.000 1.402 158 M HN 0.518 nan 8.290 nan 0.000 0.444 159 E N -0.028 120.101 120.200 -0.118 0.000 2.427 159 E HA -0.088 4.263 4.350 0.002 0.000 0.196 159 E C 0.893 177.421 176.600 -0.121 0.000 1.028 159 E CA 0.598 56.934 56.400 -0.107 0.000 0.864 159 E CB 0.182 29.821 29.700 -0.101 0.000 0.813 159 E HN 0.440 nan 8.360 nan 0.000 0.514 160 K N 0.109 120.416 120.400 -0.155 0.000 2.564 160 K HA 0.122 4.443 4.320 0.002 0.000 0.205 160 K C 0.977 177.472 176.600 -0.175 0.000 1.053 160 K CA -0.181 56.008 56.287 -0.163 0.000 1.072 160 K CB 0.549 32.936 32.500 -0.187 0.000 0.822 160 K HN -0.034 nan 8.250 nan 0.000 0.497 161 I N 2.180 122.655 120.570 -0.158 0.000 2.335 161 I HA -0.273 3.897 4.170 0.002 0.000 0.251 161 I C 1.526 177.581 176.117 -0.103 0.000 1.129 161 I CA 1.794 63.008 61.300 -0.142 0.000 1.402 161 I CB 0.118 38.058 38.000 -0.100 0.000 1.069 161 I HN 0.057 nan 8.210 nan 0.000 0.424 162 K N -0.085 120.260 120.400 -0.092 0.000 2.211 162 K HA -0.125 4.196 4.320 0.002 0.000 0.203 162 K C 1.540 178.094 176.600 -0.078 0.000 1.050 162 K CA 1.334 57.574 56.287 -0.078 0.000 0.945 162 K CB -0.143 32.314 32.500 -0.072 0.000 0.732 162 K HN 0.353 nan 8.250 nan 0.000 0.451 163 D N 0.838 121.183 120.400 -0.092 0.000 2.162 163 D HA -0.036 4.605 4.640 0.002 0.000 0.205 163 D C 1.787 178.043 176.300 -0.074 0.000 0.964 163 D CA 0.885 54.834 54.000 -0.085 0.000 0.847 163 D CB 0.031 40.769 40.800 -0.104 0.000 0.988 163 D HN 0.086 nan 8.370 nan 0.000 0.480 164 L N 0.304 121.460 121.223 -0.113 0.000 2.395 164 L HA -0.007 4.334 4.340 0.002 0.000 0.218 164 L C 2.275 179.166 176.870 0.034 0.000 1.130 164 L CA 0.576 55.358 54.840 -0.096 0.000 0.826 164 L CB -0.210 41.611 42.059 -0.397 0.000 0.941 164 L HN -0.005 nan 8.230 nan 0.000 0.451 165 T N -0.034 114.519 114.554 -0.002 0.000 3.007 165 T HA -0.027 4.324 4.350 0.002 0.000 0.270 165 T C 1.620 176.329 174.700 0.016 0.000 1.107 165 T CA 0.871 62.982 62.100 0.018 0.000 1.118 165 T CB -0.065 68.789 68.868 -0.024 0.000 0.889 165 T HN 0.261 nan 8.240 nan 0.000 0.506 166 L N 0.089 121.320 121.223 0.013 0.000 2.509 166 L HA 0.197 4.538 4.340 0.002 0.000 0.222 166 L C 1.976 178.885 176.870 0.066 0.000 1.123 166 L CA -0.039 54.813 54.840 0.019 0.000 0.856 166 L CB -0.221 41.838 42.059 -0.000 0.000 0.985 166 L HN 0.229 nan 8.230 nan 0.000 0.456 167 I N 0.391 121.020 120.570 0.099 0.000 2.676 167 I HA -0.178 3.993 4.170 0.002 0.000 0.259 167 I C 2.662 178.863 176.117 0.140 0.000 1.194 167 I CA 1.327 62.708 61.300 0.136 0.000 1.473 167 I CB -0.827 37.300 38.000 0.211 0.000 1.096 167 I HN 0.337 nan 8.210 nan 0.000 0.443 168 S N -0.173 115.604 115.700 0.128 0.000 2.423 168 S HA -0.158 4.313 4.470 0.002 0.000 0.231 168 S C 1.459 176.211 174.600 0.253 0.000 1.014 168 S CA 1.507 59.793 58.200 0.143 0.000 0.965 168 S CB 0.212 63.469 63.200 0.095 0.000 0.785 168 S HN 0.556 nan 8.310 nan 0.000 0.495 169 D N 0.642 121.179 120.400 0.229 0.000 2.474 169 D HA 0.068 4.709 4.640 0.002 0.000 0.108 169 D C 1.410 177.827 176.300 0.194 0.000 1.491 169 D CA 0.614 54.795 54.000 0.301 0.000 1.401 169 D CB -0.802 40.121 40.800 0.206 0.000 2.273 169 D HN 0.374 nan 8.370 nan 0.000 0.229 170 I N 0.274 120.902 120.570 0.097 0.000 2.500 170 I HA 0.121 4.291 4.170 0.002 0.000 0.252 170 I C 2.212 178.381 176.117 0.086 0.000 1.142 170 I CA 0.565 61.906 61.300 0.068 0.000 1.451 170 I CB -0.137 37.870 38.000 0.011 0.000 1.093 170 I HN 0.111 nan 8.210 nan 0.000 0.430 171 L N 2.256 123.531 121.223 0.087 0.000 2.005 171 L HA 0.104 4.445 4.340 0.002 0.000 0.207 171 L C -0.458 176.495 176.870 0.139 0.000 1.072 171 L CA 2.143 57.038 54.840 0.092 0.000 0.744 171 L CB -1.724 40.369 42.059 0.057 0.000 0.895 171 L HN 0.090 nan 8.230 nan 0.000 0.433 172 P HA -0.130 nan 4.420 nan 0.000 0.216 172 P C 1.549 178.985 177.300 0.227 0.000 1.150 172 P CA 1.823 65.058 63.100 0.224 0.000 0.843 172 P CB -0.159 31.719 31.700 0.297 0.000 0.787 173 T N -1.235 113.456 114.554 0.229 0.000 2.737 173 T HA -0.074 4.277 4.350 0.002 0.000 0.265 173 T C 2.013 176.817 174.700 0.172 0.000 1.038 173 T CA 1.818 64.055 62.100 0.228 0.000 1.144 173 T CB -1.247 67.732 68.868 0.185 0.000 0.866 173 T HN 0.171 nan 8.240 nan 0.000 0.434 174 G N 0.413 109.288 108.800 0.126 0.000 2.418 174 G HA2 -0.167 3.794 3.960 0.002 0.000 0.217 174 G HA3 -0.167 3.794 3.960 0.002 0.000 0.217 174 G C 1.380 176.319 174.900 0.065 0.000 1.158 174 G CA 0.372 45.517 45.100 0.077 0.000 0.771 174 G HN 0.452 nan 8.290 nan 0.000 0.545 175 F N 1.141 121.051 119.950 -0.067 0.000 2.102 175 F HA -0.081 4.447 4.527 0.002 0.000 0.298 175 F C 2.470 178.109 175.800 -0.268 0.000 1.105 175 F CA 1.955 59.869 58.000 -0.144 0.000 1.239 175 F CB -0.505 38.404 39.000 -0.152 0.000 0.991 175 F HN 0.323 nan 8.300 nan 0.000 0.474 176 H N -0.264 118.578 119.070 -0.380 0.000 2.353 176 H HA -0.078 4.479 4.556 0.001 0.000 0.298 176 H C 2.402 177.609 175.328 -0.200 0.000 1.103 176 H CA 1.868 57.652 56.048 -0.440 0.000 1.293 176 H CB -0.942 28.732 29.762 -0.148 0.000 1.372 176 H HN 0.329 nan 8.280 nan 0.000 0.501 177 G N -0.483 108.202 108.800 -0.191 0.000 2.440 177 G HA2 -0.301 3.660 3.960 0.002 0.000 0.218 177 G HA3 -0.301 3.660 3.960 0.002 0.000 0.218 177 G C 1.996 176.757 174.900 -0.232 0.000 1.154 177 G CA 1.034 46.023 45.100 -0.184 0.000 0.767 177 G HN 0.563 nan 8.290 nan 0.000 0.552 178 C N -0.347 118.796 119.300 -0.260 0.000 2.462 178 C HA 0.028 4.489 4.460 0.002 0.000 0.278 178 C C 3.062 177.852 174.990 -0.332 0.000 1.253 178 C CA 0.658 59.513 59.018 -0.271 0.000 1.713 178 C CB -0.963 26.606 27.740 -0.285 0.000 2.049 178 C HN 0.281 nan 8.230 nan 0.000 0.477 179 V N 2.083 121.697 119.914 -0.500 0.000 2.287 179 V HA -0.205 3.916 4.120 0.002 0.000 0.248 179 V C 2.616 178.566 176.094 -0.239 0.000 1.053 179 V CA 2.615 64.674 62.300 -0.401 0.000 1.027 179 V CB -0.953 30.594 31.823 -0.459 0.000 0.646 179 V HN 0.771 nan 8.190 nan 0.000 0.447 180 S N 0.602 116.126 115.700 -0.293 0.000 2.507 180 S HA 0.018 4.489 4.470 0.002 0.000 0.235 180 S C 1.690 176.204 174.600 -0.142 0.000 0.988 180 S CA 0.992 59.064 58.200 -0.214 0.000 0.944 180 S CB -0.263 62.731 63.200 -0.344 0.000 0.762 180 S HN 0.577 nan 8.310 nan 0.000 0.526 181 A N 0.565 123.295 122.820 -0.149 0.000 2.308 181 A HA 0.620 4.941 4.320 0.002 0.000 0.217 181 A C 1.625 179.160 177.584 -0.081 0.000 1.216 181 A CA 0.277 52.259 52.037 -0.092 0.000 0.864 181 A CB -0.945 18.007 19.000 -0.080 0.000 0.902 181 A HN 1.446 nan 8.150 nan 0.000 0.499 182 G N -0.728 108.013 108.800 -0.099 0.000 2.160 182 G HA2 -0.205 3.756 3.960 0.002 0.000 0.251 182 G HA3 -0.205 3.756 3.960 0.002 0.000 0.251 182 G C 0.184 175.032 174.900 -0.087 0.000 1.008 182 G CA 0.142 45.192 45.100 -0.083 0.000 0.724 182 G HN 0.799 nan 8.290 nan 0.000 0.514 183 V N 1.267 121.114 119.914 -0.112 0.000 2.493 183 V HA 0.430 4.551 4.120 0.002 0.000 0.292 183 V C 0.822 176.860 176.094 -0.093 0.000 1.016 183 V CA 1.358 63.599 62.300 -0.099 0.000 1.097 183 V CB 0.579 32.333 31.823 -0.114 0.000 0.947 183 V HN 0.827 nan 8.190 nan 0.000 0.479 184 K N 4.917 125.279 120.400 -0.064 0.000 2.466 184 K HA 0.672 4.993 4.320 0.002 0.000 0.277 184 K C -3.249 173.331 176.600 -0.033 0.000 1.039 184 K CA -2.363 53.899 56.287 -0.043 0.000 0.904 184 K CB 1.314 33.789 32.500 -0.042 0.000 1.506 184 K HN 0.172 nan 8.250 nan 0.000 0.441 185 P HA -0.005 nan 4.420 nan 0.000 0.262 185 P C 0.401 177.674 177.300 -0.045 0.000 1.182 185 P CA 1.729 64.819 63.100 -0.017 0.000 0.761 185 P CB 0.316 32.013 31.700 -0.006 0.000 0.795 186 G N 1.734 110.504 108.800 -0.050 0.000 2.159 186 G HA2 -0.252 3.709 3.960 0.002 0.000 0.256 186 G HA3 -0.252 3.709 3.960 0.002 0.000 0.256 186 G C 0.499 175.273 174.900 -0.211 0.000 0.977 186 G CA 0.017 45.062 45.100 -0.093 0.000 0.652 186 G HN 0.580 nan 8.290 nan 0.000 0.531 187 S N -0.092 115.510 115.700 -0.165 0.000 2.585 187 S HA 0.478 4.949 4.470 0.002 0.000 0.273 187 S C 0.141 174.627 174.600 -0.191 0.000 1.339 187 S CA -0.135 57.939 58.200 -0.209 0.000 1.028 187 S CB 0.302 63.445 63.200 -0.095 0.000 0.906 187 S HN 0.501 nan 8.310 nan 0.000 0.528 188 H N 0.135 119.213 119.070 0.014 0.000 2.504 188 H HA 0.537 5.094 4.556 0.002 0.000 0.322 188 H C -0.860 174.493 175.328 0.041 0.000 1.055 188 H CA -0.863 55.202 56.048 0.029 0.000 1.231 188 H CB 0.884 30.662 29.762 0.026 0.000 1.417 188 H HN 0.187 nan 8.280 nan 0.000 0.472 189 V N 3.588 123.606 119.914 0.174 0.000 2.540 189 V HA 0.136 4.257 4.120 0.002 0.000 0.302 189 V C -1.011 175.179 176.094 0.161 0.000 1.035 189 V CA -0.986 61.385 62.300 0.119 0.000 0.873 189 V CB 1.314 33.171 31.823 0.056 0.000 0.992 189 V HN 0.640 nan 8.190 nan 0.000 0.428 190 Y N 5.305 125.623 120.300 0.031 0.000 2.335 190 Y HA 0.734 5.285 4.550 0.002 0.000 0.338 190 Y C -0.529 175.373 175.900 0.004 0.000 0.977 190 Y CA -1.027 57.084 58.100 0.018 0.000 1.114 190 Y CB 1.401 39.872 38.460 0.018 0.000 1.182 190 Y HN 0.586 nan 8.280 nan 0.000 0.463 191 I N 6.079 126.225 120.570 -0.707 0.000 2.378 191 I HA 0.533 4.704 4.170 0.002 0.000 0.291 191 I C -0.360 175.222 176.117 -0.891 0.000 0.992 191 I CA -0.923 60.024 61.300 -0.589 0.000 1.154 191 I CB 1.600 39.404 38.000 -0.327 0.000 1.315 191 I HN 0.809 nan 8.210 nan 0.000 0.448 192 A N 5.299 127.785 122.820 -0.557 0.000 2.269 192 A HA 0.765 5.086 4.320 0.002 0.000 0.302 192 A C 0.400 177.887 177.584 -0.162 0.000 1.266 192 A CA 0.035 51.892 52.037 -0.299 0.000 0.894 192 A CB 0.029 19.006 19.000 -0.039 0.000 1.147 192 A HN 1.075 nan 8.150 nan 0.000 0.537 193 G N 0.478 109.196 108.800 -0.137 0.000 3.226 193 G HA2 0.450 4.411 3.960 0.002 0.000 0.685 193 G HA3 0.450 4.411 3.960 0.002 0.000 0.685 193 G C -0.097 174.734 174.900 -0.114 0.000 1.207 193 G CA -0.311 44.731 45.100 -0.096 0.000 0.877 193 G HN 2.021 nan 8.290 nan 0.000 0.585 194 A N 1.393 124.156 122.820 -0.095 0.000 2.631 194 A HA 0.789 5.110 4.320 0.002 0.000 0.294 194 A C 1.381 178.920 177.584 -0.075 0.000 1.156 194 A CA 1.162 53.142 52.037 -0.096 0.000 0.963 194 A CB -0.054 18.894 19.000 -0.087 0.000 1.202 194 A HN 2.200 nan 8.150 nan 0.000 0.523 195 G N 0.209 108.971 108.800 -0.064 0.000 2.631 195 G HA2 0.372 4.333 3.960 0.002 0.000 0.271 195 G HA3 0.372 4.333 3.960 0.002 0.000 0.271 195 G C -1.166 173.735 174.900 0.002 0.000 1.302 195 G CA -0.789 44.297 45.100 -0.023 0.000 1.002 195 G HN 0.091 nan 8.290 nan 0.000 0.519 196 P HA -0.112 nan 4.420 nan 0.000 0.216 196 P C 1.996 179.290 177.300 -0.010 0.000 1.150 196 P CA 0.740 63.845 63.100 0.008 0.000 0.843 196 P CB 0.047 31.745 31.700 -0.004 0.000 0.787 197 V N -0.277 119.640 119.914 0.005 0.000 2.379 197 V HA -0.126 3.995 4.120 0.002 0.000 0.245 197 V C 2.614 178.695 176.094 -0.021 0.000 1.044 197 V CA 2.442 64.744 62.300 0.004 0.000 1.036 197 V CB -1.883 29.952 31.823 0.021 0.000 0.664 197 V HN 0.162 nan 8.190 nan 0.000 0.453 198 G N -0.089 108.684 108.800 -0.046 0.000 2.408 198 G HA2 -0.200 3.761 3.960 0.002 0.000 0.217 198 G HA3 -0.200 3.761 3.960 0.002 0.000 0.217 198 G C 1.737 176.558 174.900 -0.131 0.000 1.150 198 G CA 0.436 45.481 45.100 -0.091 0.000 0.776 198 G HN 0.437 nan 8.290 nan 0.000 0.542 199 R N -0.642 119.790 120.500 -0.114 0.000 2.115 199 R HA 0.008 4.349 4.340 0.002 0.000 0.226 199 R C 2.488 178.719 176.300 -0.115 0.000 1.100 199 R CA 0.947 56.958 56.100 -0.149 0.000 0.980 199 R CB -0.591 29.649 30.300 -0.100 0.000 0.875 199 R HN 0.353 nan 8.270 nan 0.000 0.445 200 C N 0.276 119.545 119.300 -0.050 0.000 2.450 200 C HA 0.045 4.506 4.460 0.002 0.000 0.279 200 C C 2.873 177.874 174.990 0.018 0.000 1.335 200 C CA 0.662 59.683 59.018 0.005 0.000 1.749 200 C CB -0.694 27.062 27.740 0.027 0.000 1.963 200 C HN 0.571 nan 8.230 nan 0.000 0.501 201 A N 0.305 123.107 122.820 -0.029 0.000 1.930 201 A HA 0.126 4.446 4.320 0.002 0.000 0.217 201 A C 2.332 179.871 177.584 -0.075 0.000 1.175 201 A CA 1.833 53.849 52.037 -0.036 0.000 0.627 201 A CB -0.725 18.235 19.000 -0.067 0.000 0.815 201 A HN 0.539 nan 8.150 nan 0.000 0.443 202 A N -0.076 122.627 122.820 -0.194 0.000 1.898 202 A HA 0.203 4.524 4.320 0.002 0.000 0.216 202 A C 2.476 179.944 177.584 -0.194 0.000 1.181 202 A CA 1.918 53.731 52.037 -0.373 0.000 0.620 202 A CB -0.934 17.539 19.000 -0.877 0.000 0.819 202 A HN 0.995 nan 8.150 nan 0.000 0.442 203 A N -0.505 122.286 122.820 -0.049 0.000 1.930 203 A HA 0.164 4.485 4.320 0.002 0.000 0.217 203 A C 2.361 180.149 177.584 0.341 0.000 1.175 203 A CA 1.788 54.000 52.037 0.292 0.000 0.627 203 A CB -1.257 17.945 19.000 0.336 0.000 0.815 203 A HN 0.690 nan 8.150 nan 0.000 0.443 204 G N -0.492 108.457 108.800 0.249 0.000 2.408 204 G HA2 0.034 3.995 3.960 0.002 0.000 0.217 204 G HA3 0.034 3.995 3.960 0.002 0.000 0.217 204 G C 1.707 176.769 174.900 0.270 0.000 1.150 204 G CA 1.303 46.622 45.100 0.365 0.000 0.776 204 G HN 0.752 nan 8.290 nan 0.000 0.542 205 A N 0.639 123.539 122.820 0.134 0.000 1.930 205 A HA 0.019 4.340 4.320 0.002 0.000 0.217 205 A C 2.300 179.951 177.584 0.111 0.000 1.175 205 A CA 1.807 53.893 52.037 0.081 0.000 0.627 205 A CB -0.428 18.600 19.000 0.046 0.000 0.815 205 A HN 0.368 nan 8.150 nan 0.000 0.443 206 R N -0.774 119.808 120.500 0.136 0.000 2.073 206 R HA -0.121 4.220 4.340 0.002 0.000 0.234 206 R C 2.044 178.393 176.300 0.082 0.000 1.134 206 R CA 1.684 57.795 56.100 0.017 0.000 0.952 206 R CB -0.447 29.693 30.300 -0.268 0.000 0.850 206 R HN 0.417 nan 8.270 nan 0.000 0.433 207 L N 1.069 122.435 121.223 0.238 0.000 2.079 207 L HA -0.120 4.221 4.340 0.002 0.000 0.210 207 L C 1.874 178.880 176.870 0.227 0.000 1.081 207 L CA 1.617 56.636 54.840 0.299 0.000 0.752 207 L CB -0.228 42.039 42.059 0.347 0.000 0.896 207 L HN 0.260 nan 8.230 nan 0.000 0.433 208 L N -0.516 120.835 121.223 0.214 0.000 2.376 208 L HA 0.098 4.439 4.340 0.002 0.000 0.219 208 L C 1.506 178.424 176.870 0.080 0.000 1.133 208 L CA 0.748 55.676 54.840 0.148 0.000 0.816 208 L CB -0.540 41.562 42.059 0.072 0.000 0.933 208 L HN 0.578 nan 8.230 nan 0.000 0.449 209 G N -0.474 108.368 108.800 0.070 0.000 2.130 209 G HA2 -0.209 3.752 3.960 0.002 0.000 0.216 209 G HA3 -0.209 3.752 3.960 0.002 0.000 0.216 209 G C 0.345 175.253 174.900 0.014 0.000 0.999 209 G CA -0.164 44.958 45.100 0.037 0.000 0.686 209 G HN 0.490 nan 8.290 nan 0.000 0.515 210 A N -0.173 122.659 122.820 0.019 0.000 2.531 210 A HA 0.741 5.062 4.320 0.002 0.000 0.236 210 A C 1.697 179.295 177.584 0.024 0.000 1.062 210 A CA 1.125 53.170 52.037 0.014 0.000 0.760 210 A CB 0.376 19.397 19.000 0.035 0.000 0.995 210 A HN 1.826 nan 8.150 nan 0.000 0.501 211 A N 1.461 124.300 122.820 0.033 0.000 1.840 211 A HA 0.113 4.434 4.320 0.002 0.000 0.214 211 A C 1.280 178.939 177.584 0.124 0.000 1.198 211 A CA 1.556 53.641 52.037 0.079 0.000 0.608 211 A CB -0.588 18.479 19.000 0.111 0.000 0.839 211 A HN 1.292 nan 8.150 nan 0.000 0.443 212 C N 0.734 120.171 119.300 0.229 0.000 2.322 212 C HA 0.658 5.119 4.460 0.002 0.000 0.324 212 C C -0.732 174.354 174.990 0.160 0.000 1.249 212 C CA -0.751 58.366 59.018 0.166 0.000 1.453 212 C CB 0.056 27.866 27.740 0.116 0.000 2.145 212 C HN 0.320 nan 8.230 nan 0.000 0.466 213 V N 8.456 128.462 119.914 0.153 0.000 2.313 213 V HA 0.445 4.566 4.120 0.002 0.000 0.278 213 V C -0.063 176.140 176.094 0.180 0.000 1.017 213 V CA -0.148 62.260 62.300 0.180 0.000 0.823 213 V CB 0.904 32.896 31.823 0.281 0.000 1.010 213 V HN 0.743 nan 8.190 nan 0.000 0.443 214 I N 5.063 125.717 120.570 0.140 0.000 2.377 214 I HA 0.565 4.736 4.170 0.002 0.000 0.293 214 I C -0.480 175.667 176.117 0.051 0.000 0.987 214 I CA -0.820 60.573 61.300 0.154 0.000 1.185 214 I CB 2.014 40.157 38.000 0.238 0.000 1.341 214 I HN 0.255 nan 8.210 nan 0.000 0.455 215 V N 4.536 124.453 119.914 0.006 0.000 2.495 215 V HA 0.681 4.802 4.120 0.002 0.000 0.298 215 V C 0.418 176.499 176.094 -0.023 0.000 1.031 215 V CA -0.558 61.658 62.300 -0.140 0.000 0.871 215 V CB 1.661 33.382 31.823 -0.169 0.000 0.988 215 V HN 0.900 nan 8.190 nan 0.000 0.432 216 G N 2.045 110.798 108.800 -0.079 0.000 2.379 216 G HA2 0.673 4.634 3.960 0.002 0.000 0.327 216 G HA3 0.673 4.634 3.960 0.002 0.000 0.327 216 G C -1.467 173.445 174.900 0.020 0.000 1.145 216 G CA -0.128 45.044 45.100 0.120 0.000 0.905 216 G HN 0.622 nan 8.290 nan 0.000 0.466 217 D N 0.406 120.824 120.400 0.030 0.000 2.685 217 D HA 0.132 4.773 4.640 0.002 0.000 0.236 217 D C 0.596 176.893 176.300 -0.005 0.000 1.233 217 D CA -0.472 53.524 54.000 -0.006 0.000 0.760 217 D CB 2.102 42.877 40.800 -0.041 0.000 1.410 217 D HN 0.209 nan 8.370 nan 0.000 0.439 218 Q N 0.245 120.030 119.800 -0.026 0.000 2.245 218 Q HA 0.088 4.429 4.340 0.002 0.000 0.201 218 Q C 0.425 176.396 176.000 -0.048 0.000 0.955 218 Q CA 0.631 56.413 55.803 -0.035 0.000 0.870 218 Q CB -0.140 28.562 28.738 -0.061 0.000 0.945 218 Q HN 0.313 nan 8.270 nan 0.000 0.461 219 N N 1.819 120.480 118.700 -0.065 0.000 2.405 219 N HA 0.023 4.764 4.740 0.002 0.000 0.260 219 N C -1.866 173.619 175.510 -0.043 0.000 1.152 219 N CA -1.107 51.904 53.050 -0.066 0.000 0.948 219 N CB 0.929 39.362 38.487 -0.090 0.000 1.111 219 N HN -0.050 nan 8.380 nan 0.000 0.485 220 P HA -0.080 nan 4.420 nan 0.000 0.222 220 P C 0.300 177.590 177.300 -0.017 0.000 1.153 220 P CA 1.109 64.198 63.100 -0.018 0.000 0.798 220 P CB 0.384 32.077 31.700 -0.012 0.000 0.796 221 E N 0.111 120.297 120.200 -0.023 0.000 2.107 221 E HA -0.079 4.272 4.350 0.002 0.000 0.191 221 E C 2.313 178.898 176.600 -0.025 0.000 0.982 221 E CA 0.734 57.122 56.400 -0.021 0.000 0.809 221 E CB -0.192 29.494 29.700 -0.022 0.000 0.756 221 E HN 0.206 nan 8.360 nan 0.000 0.459 222 R N 0.379 120.857 120.500 -0.037 0.000 2.092 222 R HA -0.058 4.283 4.340 0.002 0.000 0.231 222 R C 2.389 178.668 176.300 -0.035 0.000 1.119 222 R CA 0.831 56.905 56.100 -0.043 0.000 0.970 222 R CB -0.214 30.049 30.300 -0.060 0.000 0.864 222 R HN 0.178 nan 8.270 nan 0.000 0.440 223 L N 0.750 121.956 121.223 -0.028 0.000 2.141 223 L HA -0.153 4.188 4.340 0.002 0.000 0.209 223 L C 2.593 179.467 176.870 0.007 0.000 1.094 223 L CA 1.205 56.036 54.840 -0.015 0.000 0.763 223 L CB -0.318 41.738 42.059 -0.005 0.000 0.908 223 L HN 0.176 nan 8.230 nan 0.000 0.437 224 K N 0.621 121.024 120.400 0.006 0.000 2.097 224 K HA -0.170 4.151 4.320 0.002 0.000 0.206 224 K C 2.127 178.744 176.600 0.028 0.000 1.049 224 K CA 1.041 57.338 56.287 0.017 0.000 0.933 224 K CB -0.022 32.483 32.500 0.008 0.000 0.717 224 K HN 0.251 nan 8.250 nan 0.000 0.442 225 L N 0.782 122.015 121.223 0.017 0.000 2.081 225 L HA -0.244 4.097 4.340 0.002 0.000 0.212 225 L C 2.286 179.200 176.870 0.073 0.000 1.080 225 L CA 1.187 56.044 54.840 0.028 0.000 0.754 225 L CB -0.349 41.711 42.059 0.001 0.000 0.893 225 L HN 0.233 nan 8.230 nan 0.000 0.433 226 L N -0.998 120.267 121.223 0.069 0.000 2.068 226 L HA -0.114 4.227 4.340 0.002 0.000 0.204 226 L C 2.821 179.847 176.870 0.261 0.000 1.076 226 L CA 1.284 56.218 54.840 0.156 0.000 0.753 226 L CB -0.477 41.581 42.059 -0.001 0.000 0.910 226 L HN 0.304 nan 8.230 nan 0.000 0.439 227 S N -1.248 114.538 115.700 0.143 0.000 2.423 227 S HA -0.159 4.311 4.470 0.002 0.000 0.231 227 S C 1.477 176.123 174.600 0.077 0.000 1.014 227 S CA 1.108 59.374 58.200 0.111 0.000 0.965 227 S CB -0.416 62.825 63.200 0.068 0.000 0.785 227 S HN 0.321 nan 8.310 nan 0.000 0.495 228 D N 2.287 122.731 120.400 0.073 0.000 2.264 228 D HA 0.165 4.806 4.640 0.002 0.000 0.208 228 D C 1.477 177.809 176.300 0.053 0.000 0.966 228 D CA 1.130 55.160 54.000 0.051 0.000 0.864 228 D CB -0.248 40.578 40.800 0.044 0.000 0.933 228 D HN 0.621 nan 8.370 nan 0.000 0.499 229 A N -0.869 122.008 122.820 0.096 0.000 2.460 229 A HA 0.551 4.872 4.320 0.002 0.000 0.258 229 A C 1.566 179.071 177.584 -0.131 0.000 1.300 229 A CA 0.540 52.617 52.037 0.067 0.000 0.913 229 A CB -0.014 19.119 19.000 0.222 0.000 1.031 229 A HN 0.157 nan 8.150 nan 0.000 0.512 230 G N -1.383 107.349 108.800 -0.112 0.000 2.175 230 G HA2 -0.255 3.706 3.960 0.002 0.000 0.244 230 G HA3 -0.255 3.706 3.960 0.002 0.000 0.244 230 G C 0.033 174.767 174.900 -0.278 0.000 0.982 230 G CA 0.091 45.057 45.100 -0.222 0.000 0.641 230 G HN 0.355 nan 8.290 nan 0.000 0.527 231 F N 1.471 121.404 119.950 -0.028 0.000 2.380 231 F HA 0.538 5.066 4.527 0.001 0.000 0.325 231 F C 0.998 176.792 175.800 -0.011 0.000 1.136 231 F CA -0.485 57.498 58.000 -0.027 0.000 1.171 231 F CB 0.640 39.622 39.000 -0.030 0.000 1.230 231 F HN -0.083 nan 8.300 nan 0.000 0.554 232 E N 0.894 121.219 120.200 0.208 0.000 2.249 232 E HA 0.295 4.646 4.350 0.002 0.000 0.280 232 E C -0.341 176.331 176.600 0.120 0.000 1.016 232 E CA -0.290 56.183 56.400 0.123 0.000 0.830 232 E CB 1.580 31.336 29.700 0.093 0.000 1.081 232 E HN 0.633 nan 8.360 nan 0.000 0.395 233 T N -0.639 113.968 114.554 0.089 0.000 2.907 233 T HA 0.748 5.099 4.350 0.002 0.000 0.292 233 T C 0.053 174.799 174.700 0.076 0.000 1.043 233 T CA -0.796 61.349 62.100 0.076 0.000 1.003 233 T CB 0.924 69.825 68.868 0.055 0.000 1.084 233 T HN 0.296 nan 8.240 nan 0.000 0.483 234 I N 1.865 122.490 120.570 0.091 0.000 2.447 234 I HA 0.294 4.465 4.170 0.002 0.000 0.287 234 I C -0.718 175.438 176.117 0.066 0.000 1.023 234 I CA -0.847 60.503 61.300 0.084 0.000 1.083 234 I CB 1.968 40.038 38.000 0.117 0.000 1.245 234 I HN 0.707 nan 8.210 nan 0.000 0.434 235 D N 7.012 127.436 120.400 0.041 0.000 2.336 235 D HA 0.181 4.822 4.640 0.002 0.000 0.249 235 D C 0.689 177.007 176.300 0.030 0.000 1.213 235 D CA 0.062 54.079 54.000 0.028 0.000 0.870 235 D CB 1.284 42.094 40.800 0.017 0.000 1.076 235 D HN 0.475 nan 8.370 nan 0.000 0.483 236 L N 3.797 125.040 121.223 0.035 0.000 2.599 236 L HA 0.100 4.441 4.340 0.002 0.000 0.230 236 L C 2.148 179.035 176.870 0.028 0.000 1.141 236 L CA 0.092 54.955 54.840 0.039 0.000 0.877 236 L CB 0.036 42.130 42.059 0.057 0.000 1.009 236 L HN 0.202 nan 8.230 nan 0.000 0.447 237 R N -0.553 119.958 120.500 0.018 0.000 2.193 237 R HA 0.020 4.361 4.340 0.002 0.000 0.213 237 R C 0.527 176.836 176.300 0.015 0.000 1.055 237 R CA -0.025 56.084 56.100 0.016 0.000 0.995 237 R CB -0.136 30.169 30.300 0.008 0.000 0.893 237 R HN 0.328 nan 8.270 nan 0.000 0.459 238 N N 0.748 119.456 118.700 0.014 0.000 2.353 238 N HA -0.055 4.686 4.740 0.002 0.000 0.248 238 N C 0.376 175.892 175.510 0.010 0.000 1.240 238 N CA 0.449 53.505 53.050 0.010 0.000 0.862 238 N CB 1.176 39.668 38.487 0.008 0.000 1.086 238 N HN 0.031 nan 8.380 nan 0.000 0.453 239 S N 0.275 115.979 115.700 0.008 0.000 2.503 239 S HA 0.096 4.567 4.470 0.002 0.000 0.217 239 S C 0.822 175.424 174.600 0.004 0.000 0.999 239 S CA -0.335 57.870 58.200 0.008 0.000 0.914 239 S CB 0.242 63.447 63.200 0.008 0.000 0.782 239 S HN 0.742 nan 8.310 nan 0.000 0.520 240 A N 3.166 125.987 122.820 0.000 0.000 2.498 240 A HA 0.415 4.736 4.320 0.002 0.000 0.239 240 A C -2.470 175.108 177.584 -0.011 0.000 1.068 240 A CA -1.066 50.968 52.037 -0.005 0.000 0.766 240 A CB -0.429 18.567 19.000 -0.007 0.000 1.003 240 A HN 0.108 nan 8.150 nan 0.000 0.497 241 P HA 0.031 nan 4.420 nan 0.000 0.266 241 P C 0.960 178.234 177.300 -0.042 0.000 1.195 241 P CA -0.396 62.690 63.100 -0.023 0.000 0.768 241 P CB 0.429 32.117 31.700 -0.020 0.000 0.838 242 L N 4.423 125.609 121.223 -0.062 0.000 2.081 242 L HA -0.199 4.142 4.340 0.002 0.000 0.212 242 L C 2.208 178.997 176.870 -0.136 0.000 1.080 242 L CA 1.893 56.664 54.840 -0.116 0.000 0.754 242 L CB -0.671 41.285 42.059 -0.171 0.000 0.893 242 L HN 0.298 nan 8.230 nan 0.000 0.433 243 R N -0.520 119.917 120.500 -0.105 0.000 2.091 243 R HA -0.171 4.170 4.340 0.002 0.000 0.238 243 R C 1.903 178.163 176.300 -0.067 0.000 1.136 243 R CA 1.647 57.694 56.100 -0.088 0.000 0.959 243 R CB -0.557 29.709 30.300 -0.056 0.000 0.856 243 R HN 0.455 nan 8.270 nan 0.000 0.437 244 D N 0.432 120.802 120.400 -0.051 0.000 2.144 244 D HA -0.138 4.503 4.640 0.002 0.000 0.200 244 D C 1.982 178.259 176.300 -0.038 0.000 0.978 244 D CA 1.145 55.123 54.000 -0.037 0.000 0.833 244 D CB -0.147 40.637 40.800 -0.026 0.000 0.961 244 D HN 0.348 nan 8.370 nan 0.000 0.470 245 Q N 0.044 119.817 119.800 -0.045 0.000 2.119 245 Q HA -0.042 4.299 4.340 0.002 0.000 0.201 245 Q C 2.425 178.401 176.000 -0.040 0.000 0.972 245 Q CA 0.632 56.413 55.803 -0.036 0.000 0.847 245 Q CB 0.092 28.811 28.738 -0.032 0.000 0.903 245 Q HN 0.344 nan 8.270 nan 0.000 0.433 246 I N 0.910 121.439 120.570 -0.068 0.000 2.252 246 I HA -0.243 3.928 4.170 0.002 0.000 0.245 246 I C 2.053 178.139 176.117 -0.052 0.000 1.102 246 I CA 1.005 62.267 61.300 -0.064 0.000 1.385 246 I CB -0.184 37.752 38.000 -0.106 0.000 1.064 246 I HN 0.151 nan 8.210 nan 0.000 0.414 247 D N 0.561 120.930 120.400 -0.052 0.000 2.182 247 D HA -0.260 4.381 4.640 0.002 0.000 0.201 247 D C 2.136 178.413 176.300 -0.038 0.000 0.986 247 D CA 1.308 55.281 54.000 -0.045 0.000 0.847 247 D CB 0.005 40.783 40.800 -0.037 0.000 0.942 247 D HN 0.323 nan 8.370 nan 0.000 0.467 248 Q N -0.634 119.147 119.800 -0.031 0.000 2.167 248 Q HA -0.047 4.294 4.340 0.002 0.000 0.202 248 Q C 2.241 178.227 176.000 -0.023 0.000 0.970 248 Q CA 0.870 56.660 55.803 -0.023 0.000 0.855 248 Q CB 0.089 28.817 28.738 -0.016 0.000 0.911 248 Q HN 0.357 nan 8.270 nan 0.000 0.438 249 I N -0.424 120.131 120.570 -0.024 0.000 2.339 249 I HA -0.182 3.989 4.170 0.002 0.000 0.245 249 I C 1.909 177.999 176.117 -0.044 0.000 1.096 249 I CA 0.448 61.736 61.300 -0.021 0.000 1.408 249 I CB 0.052 38.051 38.000 -0.002 0.000 1.092 249 I HN 0.261 nan 8.210 nan 0.000 0.423 250 L N 0.133 121.315 121.223 -0.068 0.000 2.298 250 L HA 0.316 4.657 4.340 0.002 0.000 0.209 250 L C 1.519 178.315 176.870 -0.123 0.000 1.084 250 L CA 1.671 56.434 54.840 -0.128 0.000 0.816 250 L CB 0.031 41.987 42.059 -0.172 0.000 0.967 250 L HN 0.374 nan 8.230 nan 0.000 0.460 251 G N -0.442 108.309 108.800 -0.082 0.000 2.213 251 G HA2 -0.250 3.711 3.960 0.002 0.000 0.226 251 G HA3 -0.250 3.711 3.960 0.002 0.000 0.226 251 G C 0.298 175.163 174.900 -0.057 0.000 0.992 251 G CA 0.306 45.369 45.100 -0.062 0.000 0.632 251 G HN 0.374 nan 8.290 nan 0.000 0.511 252 K N 0.296 120.653 120.400 -0.073 0.000 2.426 252 K HA 0.639 4.960 4.320 0.002 0.000 0.251 252 K C -1.987 174.583 176.600 -0.049 0.000 0.941 252 K CA -1.868 54.388 56.287 -0.051 0.000 0.808 252 K CB 2.927 35.402 32.500 -0.043 0.000 1.265 252 K HN -0.091 nan 8.250 nan 0.000 0.432 253 P HA 0.028 nan 4.420 nan 0.000 0.249 253 P C -0.879 176.396 177.300 -0.040 0.000 1.229 253 P CA 0.466 63.541 63.100 -0.041 0.000 0.788 253 P CB 0.553 32.234 31.700 -0.031 0.000 1.072 254 E N -0.636 119.549 120.200 -0.024 0.000 2.369 254 E HA 0.418 4.769 4.350 0.002 0.000 0.270 254 E C -0.757 175.858 176.600 0.025 0.000 0.909 254 E CA -1.172 55.224 56.400 -0.006 0.000 0.775 254 E CB 2.951 32.654 29.700 0.005 0.000 1.270 254 E HN -0.214 nan 8.360 nan 0.000 0.445 255 V N -1.212 118.733 119.914 0.051 0.000 2.919 255 V HA 0.385 4.506 4.120 0.002 0.000 0.316 255 V C 0.242 176.393 176.094 0.094 0.000 1.077 255 V CA -0.586 61.779 62.300 0.107 0.000 0.977 255 V CB 1.761 33.666 31.823 0.138 0.000 1.039 255 V HN 0.636 nan 8.190 nan 0.000 0.441 256 D N 0.447 120.908 120.400 0.103 0.000 2.149 256 D HA 0.038 4.679 4.640 0.002 0.000 0.201 256 D C 0.424 176.743 176.300 0.032 0.000 0.972 256 D CA 1.411 55.436 54.000 0.042 0.000 0.835 256 D CB 0.048 40.844 40.800 -0.006 0.000 0.966 256 D HN 0.706 nan 8.370 nan 0.000 0.476 257 C N 0.365 119.696 119.300 0.052 0.000 2.482 257 C HA 0.742 5.203 4.460 0.002 0.000 0.317 257 C C 0.543 175.577 174.990 0.073 0.000 1.197 257 C CA -1.153 57.887 59.018 0.036 0.000 1.432 257 C CB 1.658 29.399 27.740 0.001 0.000 2.062 257 C HN 0.191 nan 8.230 nan 0.000 0.471 258 G N 1.309 110.152 108.800 0.071 0.000 2.461 258 G HA2 0.684 4.645 3.960 0.002 0.000 0.323 258 G HA3 0.684 4.645 3.960 0.002 0.000 0.323 258 G C -1.307 173.614 174.900 0.035 0.000 1.229 258 G CA -0.286 44.873 45.100 0.098 0.000 0.941 258 G HN 0.682 nan 8.290 nan 0.000 0.477 259 V N 2.144 122.053 119.914 -0.009 0.000 2.483 259 V HA 0.306 4.426 4.120 0.002 0.000 0.297 259 V C -0.995 175.077 176.094 -0.036 0.000 1.027 259 V CA -0.882 61.396 62.300 -0.036 0.000 0.855 259 V CB 1.888 33.666 31.823 -0.075 0.000 0.995 259 V HN 0.760 nan 8.190 nan 0.000 0.424 260 D N 4.447 124.859 120.400 0.021 0.000 2.479 260 D HA 0.436 5.077 4.640 0.002 0.000 0.218 260 D C 0.417 176.756 176.300 0.065 0.000 1.131 260 D CA -0.239 53.795 54.000 0.058 0.000 0.916 260 D CB 1.554 42.433 40.800 0.130 0.000 1.022 260 D HN 0.667 nan 8.370 nan 0.000 0.515 261 A N 3.425 126.251 122.820 0.010 0.000 3.012 261 A HA 0.366 4.687 4.320 0.002 0.000 0.295 261 A C 0.824 178.412 177.584 0.006 0.000 1.338 261 A CA -0.322 51.721 52.037 0.009 0.000 0.981 261 A CB 0.124 19.107 19.000 -0.029 0.000 1.091 261 A HN 0.402 nan 8.150 nan 0.000 0.602 262 V N -0.817 119.113 119.914 0.027 0.000 3.097 262 V HA 0.613 4.734 4.120 0.002 0.000 0.223 262 V C 1.408 177.477 176.094 -0.041 0.000 1.199 262 V CA 0.806 63.109 62.300 0.005 0.000 1.260 262 V CB -0.901 30.941 31.823 0.032 0.000 1.155 262 V HN 1.225 nan 8.190 nan 0.000 0.509 263 G N 0.740 109.456 108.800 -0.140 0.000 2.526 263 G HA2 -0.194 3.767 3.960 0.002 0.000 0.250 263 G HA3 -0.194 3.767 3.960 0.002 0.000 0.250 263 G C 0.057 174.617 174.900 -0.567 0.000 1.289 263 G CA 0.039 44.806 45.100 -0.555 0.000 0.947 263 G HN 0.864 nan 8.290 nan 0.000 0.517 264 F N -0.454 119.082 119.950 -0.689 0.000 2.502 264 F HA 0.354 4.881 4.527 0.001 0.000 0.298 264 F C 1.518 177.281 175.800 -0.061 0.000 1.111 264 F CA 1.526 59.364 58.000 -0.270 0.000 1.445 264 F CB -0.075 38.815 39.000 -0.183 0.000 1.081 264 F HN 0.419 nan 8.300 nan 0.000 0.558 265 E N 1.547 121.415 120.200 -0.553 0.000 2.304 265 E HA 0.355 4.705 4.350 0.002 0.000 0.212 265 E C 0.552 177.117 176.600 -0.058 0.000 1.185 265 E CA -0.242 55.982 56.400 -0.293 0.000 1.326 265 E CB 0.056 29.585 29.700 -0.285 0.000 1.283 265 E HN 0.442 nan 8.360 nan 0.000 0.440 266 A N 0.841 123.650 122.820 -0.018 0.000 2.425 266 A HA 0.220 4.541 4.320 0.002 0.000 0.242 266 A C -0.380 177.240 177.584 0.059 0.000 1.077 266 A CA -0.013 52.068 52.037 0.074 0.000 0.781 266 A CB 0.280 19.335 19.000 0.092 0.000 1.020 266 A HN 0.279 nan 8.150 nan 0.000 0.494 267 H N -0.986 118.085 119.070 0.002 0.000 2.651 267 H HA 0.575 5.132 4.556 0.001 0.000 0.353 267 H C 1.029 176.369 175.328 0.020 0.000 1.178 267 H CA 0.538 56.591 56.048 0.008 0.000 1.224 267 H CB 1.382 31.142 29.762 -0.002 0.000 1.702 267 H HN 0.913 nan 8.280 nan 0.000 0.550 268 G N 0.141 109.013 108.800 0.120 0.000 2.563 268 G HA2 0.408 4.369 3.960 0.002 0.000 0.283 268 G HA3 0.408 4.369 3.960 0.002 0.000 0.283 268 G C -0.938 174.012 174.900 0.083 0.000 1.309 268 G CA -0.396 44.752 45.100 0.079 0.000 1.022 268 G HN 0.310 nan 8.290 nan 0.000 0.501 269 L N -0.216 121.042 121.223 0.058 0.000 2.330 269 L HA 0.680 5.021 4.340 0.002 0.000 0.271 269 L C 1.178 178.071 176.870 0.038 0.000 1.013 269 L CA 1.105 55.974 54.840 0.048 0.000 0.816 269 L CB 1.260 43.341 42.059 0.037 0.000 1.287 269 L HN 1.184 nan 8.230 nan 0.000 0.435 270 G N 1.460 110.279 108.800 0.032 0.000 2.543 270 G HA2 -0.320 3.641 3.960 0.002 0.000 0.286 270 G HA3 -0.320 3.641 3.960 0.002 0.000 0.286 270 G C 0.507 175.425 174.900 0.029 0.000 1.153 270 G CA 0.344 45.459 45.100 0.025 0.000 0.968 270 G HN 0.800 nan 8.290 nan 0.000 0.544 271 D N 1.268 121.684 120.400 0.027 0.000 2.363 271 D HA 0.040 4.681 4.640 0.002 0.000 0.226 271 D C 1.335 177.657 176.300 0.036 0.000 1.020 271 D CA 1.133 55.150 54.000 0.028 0.000 0.892 271 D CB -0.003 40.811 40.800 0.023 0.000 0.900 271 D HN 0.509 nan 8.370 nan 0.000 0.531 272 E N 0.481 120.706 120.200 0.042 0.000 2.479 272 E HA 0.163 4.514 4.350 0.002 0.000 0.193 272 E C 1.817 178.465 176.600 0.081 0.000 1.049 272 E CA 0.039 56.469 56.400 0.051 0.000 0.870 272 E CB 0.445 30.171 29.700 0.043 0.000 0.944 272 E HN 0.356 nan 8.360 nan 0.000 0.492 273 A N 1.600 124.467 122.820 0.078 0.000 2.076 273 A HA -0.152 4.169 4.320 0.002 0.000 0.220 273 A C 1.711 179.387 177.584 0.154 0.000 1.160 273 A CA 1.092 53.186 52.037 0.094 0.000 0.653 273 A CB -0.163 18.864 19.000 0.045 0.000 0.801 273 A HN 0.105 nan 8.150 nan 0.000 0.455 274 N N -0.499 118.293 118.700 0.153 0.000 2.230 274 N HA 0.033 4.774 4.740 0.002 0.000 0.202 274 N C -0.639 175.012 175.510 0.235 0.000 1.119 274 N CA 0.275 53.446 53.050 0.201 0.000 0.851 274 N CB 0.575 39.117 38.487 0.092 0.000 0.990 274 N HN 0.271 nan 8.380 nan 0.000 0.497 275 T N 0.812 115.459 114.554 0.155 0.000 2.749 275 T HA 0.148 4.499 4.350 0.002 0.000 0.287 275 T C 0.098 174.646 174.700 -0.253 0.000 0.970 275 T CA -0.476 61.618 62.100 -0.010 0.000 0.980 275 T CB 2.214 71.083 68.868 0.001 0.000 0.924 275 T HN 0.026 nan 8.240 nan 0.000 0.456 276 E N 2.206 122.127 120.200 -0.465 0.000 2.299 276 E HA 0.238 4.589 4.350 0.002 0.000 0.272 276 E C -0.572 175.883 176.600 -0.241 0.000 1.043 276 E CA 0.028 56.056 56.400 -0.619 0.000 0.895 276 E CB 0.494 29.930 29.700 -0.440 0.000 1.011 276 E HN 0.556 nan 8.360 nan 0.000 0.432 277 T N 5.617 120.069 114.554 -0.169 0.000 3.143 277 T HA 0.282 4.633 4.350 0.002 0.000 0.312 277 T C -2.195 172.507 174.700 0.004 0.000 0.986 277 T CA -1.696 60.374 62.100 -0.050 0.000 1.024 277 T CB 1.284 70.143 68.868 -0.014 0.000 1.030 277 T HN 0.310 nan 8.240 nan 0.000 0.448 278 P HA -0.040 nan 4.420 nan 0.000 0.225 278 P C 0.708 178.109 177.300 0.168 0.000 1.148 278 P CA 0.832 64.012 63.100 0.132 0.000 0.779 278 P CB 0.078 31.866 31.700 0.147 0.000 0.780 279 N N -0.771 117.976 118.700 0.077 0.000 2.270 279 N HA 0.035 4.776 4.740 0.002 0.000 0.198 279 N C 1.717 177.244 175.510 0.029 0.000 1.117 279 N CA 0.370 53.447 53.050 0.046 0.000 0.845 279 N CB -1.393 37.119 38.487 0.042 0.000 0.980 279 N HN -0.012 nan 8.380 nan 0.000 0.486 280 G N 0.789 109.622 108.800 0.054 0.000 2.459 280 G HA2 -0.189 3.772 3.960 0.002 0.000 0.217 280 G HA3 -0.189 3.772 3.960 0.002 0.000 0.217 280 G C 1.545 176.469 174.900 0.041 0.000 1.183 280 G CA 1.352 46.481 45.100 0.049 0.000 0.776 280 G HN 0.510 nan 8.290 nan 0.000 0.552 281 A N 0.358 123.217 122.820 0.065 0.000 1.872 281 A HA 0.176 4.497 4.320 0.002 0.000 0.214 281 A C 2.484 180.042 177.584 -0.043 0.000 1.187 281 A CA 1.240 53.313 52.037 0.060 0.000 0.614 281 A CB -0.464 18.601 19.000 0.109 0.000 0.826 281 A HN 0.334 nan 8.150 nan 0.000 0.442 282 L N -0.095 121.049 121.223 -0.130 0.000 1.989 282 L HA -0.247 4.094 4.340 0.002 0.000 0.211 282 L C 2.311 178.703 176.870 -0.797 0.000 1.071 282 L CA 1.537 56.086 54.840 -0.485 0.000 0.749 282 L CB -0.690 41.068 42.059 -0.502 0.000 0.890 282 L HN 0.355 nan 8.230 nan 0.000 0.431 283 N N -0.402 118.041 118.700 -0.429 0.000 2.289 283 N HA -0.152 4.588 4.740 0.002 0.000 0.184 283 N C 2.093 177.547 175.510 -0.092 0.000 1.016 283 N CA 1.565 54.484 53.050 -0.218 0.000 0.872 283 N CB -0.276 38.205 38.487 -0.010 0.000 0.973 283 N HN 0.423 nan 8.380 nan 0.000 0.433 284 S N 0.482 116.135 115.700 -0.077 0.000 2.383 284 S HA 0.011 4.482 4.470 0.002 0.000 0.227 284 S C 2.060 176.658 174.600 -0.004 0.000 1.026 284 S CA 0.469 58.658 58.200 -0.017 0.000 0.981 284 S CB -0.501 62.715 63.200 0.026 0.000 0.818 284 S HN 0.222 nan 8.310 nan 0.000 0.472 285 L N -0.232 120.978 121.223 -0.021 0.000 2.056 285 L HA 0.054 4.395 4.340 0.002 0.000 0.207 285 L C 2.520 179.489 176.870 0.165 0.000 1.078 285 L CA 1.412 56.290 54.840 0.063 0.000 0.749 285 L CB -0.685 41.392 42.059 0.031 0.000 0.901 285 L HN 0.331 nan 8.230 nan 0.000 0.433 286 F N 0.196 120.170 119.950 0.039 0.000 2.269 286 F HA -0.252 4.276 4.527 0.001 0.000 0.301 286 F C 2.312 178.113 175.800 0.002 0.000 1.082 286 F CA 0.687 58.696 58.000 0.014 0.000 1.360 286 F CB -0.147 38.865 39.000 0.020 0.000 1.041 286 F HN 0.229 nan 8.300 nan 0.000 0.512 287 D N 0.513 121.019 120.400 0.175 0.000 2.120 287 D HA -0.127 4.514 4.640 0.002 0.000 0.202 287 D C 2.058 178.379 176.300 0.035 0.000 0.972 287 D CA 1.390 55.440 54.000 0.083 0.000 0.837 287 D CB -0.001 40.824 40.800 0.042 0.000 0.989 287 D HN 0.112 nan 8.370 nan 0.000 0.469 288 V N -1.319 118.601 119.914 0.010 0.000 3.506 288 V HA 0.276 4.397 4.120 0.002 0.000 0.263 288 V C 0.815 176.917 176.094 0.014 0.000 1.203 288 V CA -0.242 62.038 62.300 -0.034 0.000 1.133 288 V CB -0.132 31.595 31.823 -0.160 0.000 0.802 288 V HN -0.108 nan 8.190 nan 0.000 0.459 289 V N 3.937 123.886 119.914 0.059 0.000 2.555 289 V HA 0.291 4.412 4.120 0.002 0.000 0.286 289 V C 1.052 177.166 176.094 0.033 0.000 1.044 289 V CA -0.448 61.890 62.300 0.063 0.000 1.026 289 V CB 0.723 32.601 31.823 0.092 0.000 0.981 289 V HN 0.822 nan 8.190 nan 0.000 0.480 290 R N 4.673 125.186 120.500 0.022 0.000 2.738 290 R HA 0.624 4.965 4.340 0.002 0.000 0.275 290 R C 0.166 176.455 176.300 -0.018 0.000 1.121 290 R CA -0.246 55.857 56.100 0.005 0.000 1.207 290 R CB 0.431 30.739 30.300 0.012 0.000 1.141 290 R HN 0.653 nan 8.270 nan 0.000 0.571 291 A N 0.419 123.222 122.820 -0.029 0.000 2.492 291 A HA 0.405 4.726 4.320 0.002 0.000 0.254 291 A C 1.285 178.834 177.584 -0.057 0.000 1.091 291 A CA 0.360 52.364 52.037 -0.055 0.000 0.768 291 A CB -0.642 18.327 19.000 -0.052 0.000 1.028 291 A HN 1.240 nan 8.150 nan 0.000 0.498 292 G N 1.721 110.472 108.800 -0.081 0.000 2.176 292 G HA2 -0.012 3.949 3.960 0.002 0.000 0.253 292 G HA3 -0.012 3.949 3.960 0.002 0.000 0.253 292 G C 0.841 175.706 174.900 -0.058 0.000 0.979 292 G CA 0.513 45.568 45.100 -0.075 0.000 0.641 292 G HN 1.809 nan 8.290 nan 0.000 0.530 293 G N -0.556 108.215 108.800 -0.047 0.000 2.588 293 G HA2 0.844 4.805 3.960 0.002 0.000 0.281 293 G HA3 0.844 4.805 3.960 0.002 0.000 0.281 293 G C 0.044 174.925 174.900 -0.031 0.000 1.236 293 G CA 0.317 45.401 45.100 -0.027 0.000 0.969 293 G HN 1.626 nan 8.290 nan 0.000 0.504 294 A N -1.025 121.787 122.820 -0.014 0.000 2.515 294 A HA 0.773 5.094 4.320 0.002 0.000 0.296 294 A C -1.048 176.545 177.584 0.015 0.000 1.094 294 A CA -0.607 51.423 52.037 -0.012 0.000 0.718 294 A CB 1.395 20.377 19.000 -0.030 0.000 1.307 294 A HN 0.601 nan 8.150 nan 0.000 0.408 295 I N 0.975 121.564 120.570 0.030 0.000 2.498 295 I HA 0.544 4.714 4.170 0.002 0.000 0.290 295 I C 0.521 176.654 176.117 0.027 0.000 1.032 295 I CA -0.557 60.778 61.300 0.057 0.000 1.073 295 I CB 2.412 40.495 38.000 0.139 0.000 1.251 295 I HN 0.773 nan 8.210 nan 0.000 0.426 296 G N 6.263 115.063 108.800 -0.001 0.000 2.388 296 G HA2 0.741 4.701 3.960 0.002 0.000 0.330 296 G HA3 0.741 4.701 3.960 0.002 0.000 0.330 296 G C -0.607 174.310 174.900 0.028 0.000 1.142 296 G CA -0.356 44.726 45.100 -0.030 0.000 0.908 296 G HN 0.553 nan 8.290 nan 0.000 0.473 297 I N 3.657 124.269 120.570 0.070 0.000 2.750 297 I HA 0.229 4.400 4.170 0.002 0.000 0.279 297 I C -1.568 174.659 176.117 0.183 0.000 1.206 297 I CA -1.779 59.605 61.300 0.141 0.000 1.101 297 I CB 2.427 40.527 38.000 0.167 0.000 1.431 297 I HN 0.357 nan 8.210 nan 0.000 0.551 298 P HA -0.036 nan 4.420 nan 0.000 0.222 298 P C 0.991 178.388 177.300 0.161 0.000 1.153 298 P CA 0.580 63.789 63.100 0.181 0.000 0.798 298 P CB 0.167 31.953 31.700 0.143 0.000 0.796 299 G N 1.026 109.918 108.800 0.154 0.000 2.353 299 G HA2 0.189 4.150 3.960 0.002 0.000 0.239 299 G HA3 0.189 4.150 3.960 0.002 0.000 0.239 299 G C 0.017 174.971 174.900 0.091 0.000 1.295 299 G CA -0.366 44.797 45.100 0.107 0.000 0.884 299 G HN 0.114 nan 8.290 nan 0.000 0.537 300 I N 1.434 122.016 120.570 0.020 0.000 2.496 300 I HA 0.154 4.325 4.170 0.002 0.000 0.285 300 I C -0.589 175.429 176.117 -0.165 0.000 1.080 300 I CA 0.005 61.326 61.300 0.036 0.000 1.404 300 I CB 0.585 38.648 38.000 0.106 0.000 1.403 300 I HN 0.359 nan 8.210 nan 0.000 0.539 301 Y N 5.080 125.451 120.300 0.118 0.000 2.350 301 Y HA 0.449 4.999 4.550 0.001 0.000 0.338 301 Y C 0.028 175.855 175.900 -0.123 0.000 0.961 301 Y CA -0.963 57.159 58.100 0.037 0.000 1.100 301 Y CB 1.839 40.337 38.460 0.062 0.000 1.179 301 Y HN 0.288 nan 8.280 nan 0.000 0.454 302 V N -0.372 119.387 119.914 -0.258 0.000 2.713 302 V HA 0.721 4.842 4.120 0.002 0.000 0.307 302 V C 0.839 176.822 176.094 -0.185 0.000 1.052 302 V CA -0.251 61.866 62.300 -0.306 0.000 0.967 302 V CB 1.500 32.946 31.823 -0.628 0.000 1.019 302 V HN 0.950 nan 8.190 nan 0.000 0.459 303 G N 1.213 109.932 108.800 -0.136 0.000 2.712 303 G HA2 0.196 4.157 3.960 0.002 0.000 0.212 303 G HA3 0.196 4.157 3.960 0.002 0.000 0.212 303 G C 0.586 175.412 174.900 -0.123 0.000 1.142 303 G CA 0.817 45.858 45.100 -0.098 0.000 0.789 303 G HN 0.981 nan 8.290 nan 0.000 0.535 304 S N -0.280 115.309 115.700 -0.184 0.000 2.614 304 S HA 0.412 4.883 4.470 0.002 0.000 0.275 304 S C -2.462 172.002 174.600 -0.226 0.000 1.161 304 S CA -0.747 57.349 58.200 -0.173 0.000 0.969 304 S CB 1.860 64.966 63.200 -0.156 0.000 1.059 304 S HN 0.045 nan 8.310 nan 0.000 0.482 305 D N 4.795 125.102 120.400 -0.154 0.000 2.440 305 D HA 0.440 5.081 4.640 0.002 0.000 0.239 305 D C -1.504 174.781 176.300 -0.025 0.000 1.084 305 D CA -2.132 51.810 54.000 -0.097 0.000 0.843 305 D CB 1.931 42.717 40.800 -0.024 0.000 1.097 305 D HN 0.286 nan 8.370 nan 0.000 0.531 306 P HA 0.027 nan 4.420 nan 0.000 0.230 306 P C -0.116 177.205 177.300 0.036 0.000 1.158 306 P CA 0.581 63.684 63.100 0.004 0.000 0.769 306 P CB 0.606 32.309 31.700 0.005 0.000 0.807 307 D N -0.039 120.400 120.400 0.066 0.000 2.968 307 D HA 0.210 4.851 4.640 0.002 0.000 0.301 307 D C -2.628 173.719 176.300 0.079 0.000 1.226 307 D CA -1.920 52.121 54.000 0.069 0.000 0.746 307 D CB 0.752 41.599 40.800 0.079 0.000 1.278 307 D HN 0.077 nan 8.370 nan 0.000 0.544 308 P HA 0.135 nan 4.420 nan 0.000 0.278 308 P C 0.981 178.307 177.300 0.043 0.000 1.258 308 P CA -0.531 62.609 63.100 0.066 0.000 0.811 308 P CB 1.926 33.653 31.700 0.045 0.000 1.063 309 V N -0.122 119.813 119.914 0.035 0.000 2.871 309 V HA -0.085 4.036 4.120 0.002 0.000 0.256 309 V C 0.933 177.039 176.094 0.019 0.000 1.082 309 V CA 1.610 63.920 62.300 0.017 0.000 1.105 309 V CB -1.716 30.105 31.823 -0.004 0.000 0.713 309 V HN 0.759 nan 8.190 nan 0.000 0.473 310 N N -1.931 116.779 118.700 0.018 0.000 2.610 310 N HA 0.245 4.986 4.740 0.002 0.000 0.264 310 N C 0.319 175.842 175.510 0.021 0.000 1.348 310 N CA -0.890 52.175 53.050 0.026 0.000 0.819 310 N CB 1.268 39.780 38.487 0.041 0.000 1.521 310 N HN -0.222 nan 8.380 nan 0.000 0.497 311 K N -0.438 119.982 120.400 0.033 0.000 2.063 311 K HA -0.176 4.145 4.320 0.002 0.000 0.208 311 K C 0.127 176.739 176.600 0.020 0.000 1.048 311 K CA 1.769 58.072 56.287 0.027 0.000 0.928 311 K CB -0.243 32.277 32.500 0.032 0.000 0.713 311 K HN 0.579 nan 8.250 nan 0.000 0.442 312 D N 0.270 120.688 120.400 0.031 0.000 2.097 312 D HA -0.125 4.516 4.640 0.002 0.000 0.195 312 D C 1.690 177.972 176.300 -0.029 0.000 0.989 312 D CA 1.341 55.352 54.000 0.018 0.000 0.827 312 D CB -0.204 40.639 40.800 0.072 0.000 0.966 312 D HN 0.308 nan 8.370 nan 0.000 0.456 313 A N 0.531 123.319 122.820 -0.054 0.000 2.076 313 A HA -0.048 4.273 4.320 0.002 0.000 0.220 313 A C 2.283 179.860 177.584 -0.012 0.000 1.160 313 A CA 1.893 53.911 52.037 -0.031 0.000 0.653 313 A CB -0.879 18.114 19.000 -0.011 0.000 0.801 313 A HN 0.307 nan 8.150 nan 0.000 0.455 314 G N -1.256 107.537 108.800 -0.010 0.000 2.443 314 G HA2 0.003 3.964 3.960 0.002 0.000 0.219 314 G HA3 0.003 3.964 3.960 0.002 0.000 0.219 314 G C 1.250 176.127 174.900 -0.039 0.000 1.131 314 G CA 1.097 46.186 45.100 -0.018 0.000 0.775 314 G HN 0.495 nan 8.290 nan 0.000 0.547 315 S N -0.084 115.597 115.700 -0.032 0.000 2.574 315 S HA 0.406 4.877 4.470 0.002 0.000 0.242 315 S C 1.551 176.126 174.600 -0.041 0.000 0.982 315 S CA 0.305 58.483 58.200 -0.037 0.000 0.977 315 S CB 0.349 63.536 63.200 -0.022 0.000 0.814 315 S HN 0.988 nan 8.310 nan 0.000 0.464 316 G N 2.535 111.306 108.800 -0.048 0.000 2.180 316 G HA2 -0.331 3.630 3.960 0.002 0.000 0.263 316 G HA3 -0.331 3.630 3.960 0.002 0.000 0.263 316 G C 0.129 175.019 174.900 -0.017 0.000 0.989 316 G CA 0.310 45.388 45.100 -0.036 0.000 0.692 316 G HN 0.544 nan 8.290 nan 0.000 0.526 317 R N 0.058 120.545 120.500 -0.022 0.000 2.216 317 R HA 0.615 4.956 4.340 0.002 0.000 0.332 317 R C 0.293 176.558 176.300 -0.059 0.000 1.056 317 R CA -0.472 55.620 56.100 -0.013 0.000 0.901 317 R CB 0.118 30.426 30.300 0.013 0.000 1.039 317 R HN 0.276 nan 8.270 nan 0.000 0.456 318 L N 3.895 125.094 121.223 -0.040 0.000 2.330 318 L HA 0.410 4.751 4.340 0.002 0.000 0.271 318 L C -0.322 176.560 176.870 0.021 0.000 1.013 318 L CA -1.088 53.694 54.840 -0.097 0.000 0.816 318 L CB 2.080 44.121 42.059 -0.030 0.000 1.287 318 L HN 0.688 nan 8.230 nan 0.000 0.435 319 H N 2.604 121.710 119.070 0.060 0.000 2.787 319 H HA 0.400 4.957 4.556 0.002 0.000 0.275 319 H C -0.975 174.415 175.328 0.102 0.000 1.183 319 H CA -0.798 55.291 56.048 0.068 0.000 1.290 319 H CB 0.761 30.556 29.762 0.054 0.000 1.438 319 H HN 0.099 nan 8.280 nan 0.000 0.487 320 L N 2.962 124.340 121.223 0.258 0.000 2.346 320 L HA 0.158 4.499 4.340 0.002 0.000 0.276 320 L C 0.118 177.202 176.870 0.357 0.000 1.006 320 L CA -0.843 54.191 54.840 0.323 0.000 0.817 320 L CB 1.636 43.932 42.059 0.394 0.000 1.272 320 L HN 0.586 nan 8.230 nan 0.000 0.421 321 D N 3.220 123.871 120.400 0.418 0.000 2.662 321 D HA -0.050 4.591 4.640 0.002 0.000 0.228 321 D C 1.106 177.545 176.300 0.231 0.000 1.093 321 D CA 0.332 54.527 54.000 0.325 0.000 1.075 321 D CB -0.102 40.883 40.800 0.307 0.000 1.122 321 D HN 0.386 nan 8.370 nan 0.000 0.475 322 F N 1.140 121.117 119.950 0.045 0.000 2.163 322 F HA -0.006 4.522 4.527 0.001 0.000 0.297 322 F C 2.259 178.037 175.800 -0.038 0.000 1.094 322 F CA 1.361 59.312 58.000 -0.081 0.000 1.290 322 F CB -0.024 38.961 39.000 -0.025 0.000 1.017 322 F HN 0.251 nan 8.300 nan 0.000 0.483 323 G N 0.145 108.995 108.800 0.084 0.000 2.446 323 G HA2 -0.346 3.615 3.960 0.002 0.000 0.217 323 G HA3 -0.346 3.615 3.960 0.002 0.000 0.217 323 G C 1.766 176.666 174.900 0.000 0.000 1.168 323 G CA 0.984 46.101 45.100 0.029 0.000 0.771 323 G HN 0.377 nan 8.290 nan 0.000 0.551 324 K N -0.392 120.005 120.400 -0.005 0.000 2.063 324 K HA -0.056 4.265 4.320 0.002 0.000 0.208 324 K C 2.389 178.940 176.600 -0.082 0.000 1.048 324 K CA 1.346 57.630 56.287 -0.004 0.000 0.928 324 K CB -0.233 32.293 32.500 0.044 0.000 0.713 324 K HN 0.304 nan 8.250 nan 0.000 0.442 325 M N -0.309 119.145 119.600 -0.244 0.000 2.156 325 M HA -0.146 4.335 4.480 0.002 0.000 0.264 325 M C 1.812 177.880 176.300 -0.387 0.000 1.067 325 M CA 1.452 56.496 55.300 -0.427 0.000 1.131 325 M CB -0.649 31.355 32.600 -0.994 0.000 1.368 325 M HN 0.364 nan 8.290 nan 0.000 0.416 326 W N 1.531 122.453 121.300 -0.629 0.000 2.335 326 W HA -0.206 4.455 4.660 0.002 0.000 0.311 326 W C 1.828 178.193 176.519 -0.258 0.000 1.213 326 W CA 2.631 59.678 57.345 -0.498 0.000 1.274 326 W CB -0.545 28.616 29.460 -0.498 0.000 1.148 326 W HN 0.202 nan 8.180 nan 0.000 0.498 327 T N 0.391 115.044 114.554 0.165 0.000 2.929 327 T HA -0.192 4.159 4.350 0.002 0.000 0.271 327 T C 1.332 175.972 174.700 -0.100 0.000 1.085 327 T CA 1.506 63.680 62.100 0.123 0.000 1.125 327 T CB -0.246 68.704 68.868 0.136 0.000 0.874 327 T HN 0.174 nan 8.240 nan 0.000 0.494 328 K N 0.969 121.277 120.400 -0.154 0.000 2.387 328 K HA 0.233 4.554 4.320 0.002 0.000 0.198 328 K C 0.394 176.860 176.600 -0.224 0.000 1.022 328 K CA -0.074 56.120 56.287 -0.154 0.000 1.128 328 K CB 0.384 32.824 32.500 -0.099 0.000 0.853 328 K HN 0.051 nan 8.250 nan 0.000 0.523 329 S N 1.225 116.703 115.700 -0.369 0.000 3.559 329 S HA -0.177 4.294 4.470 0.002 0.000 0.369 329 S C 0.191 174.625 174.600 -0.276 0.000 0.987 329 S CA 0.390 58.344 58.200 -0.410 0.000 1.187 329 S CB -1.563 61.433 63.200 -0.341 0.000 0.914 329 S HN 0.333 nan 8.310 nan 0.000 0.480 330 I N 1.088 121.499 120.570 -0.264 0.000 2.519 330 I HA 0.248 4.419 4.170 0.002 0.000 0.287 330 I C 0.898 176.923 176.117 -0.153 0.000 1.047 330 I CA -0.085 61.112 61.300 -0.172 0.000 1.381 330 I CB 0.750 38.664 38.000 -0.143 0.000 1.417 330 I HN 0.242 nan 8.210 nan 0.000 0.540 331 R N 6.566 127.013 120.500 -0.088 0.000 2.407 331 R HA 0.600 4.940 4.340 0.002 0.000 0.303 331 R C -1.235 175.059 176.300 -0.010 0.000 0.981 331 R CA -0.610 55.458 56.100 -0.054 0.000 0.905 331 R CB 0.960 31.232 30.300 -0.047 0.000 1.099 331 R HN 0.491 nan 8.270 nan 0.000 0.459 332 I N 4.443 125.023 120.570 0.017 0.000 2.498 332 I HA 0.344 4.515 4.170 0.002 0.000 0.290 332 I C -0.595 175.555 176.117 0.056 0.000 1.032 332 I CA -0.994 60.341 61.300 0.059 0.000 1.073 332 I CB 1.690 39.753 38.000 0.105 0.000 1.251 332 I HN 0.652 nan 8.210 nan 0.000 0.426 333 M N 5.997 125.628 119.600 0.052 0.000 2.393 333 M HA 0.581 5.062 4.480 0.002 0.000 0.316 333 M C -0.285 176.073 176.300 0.096 0.000 1.087 333 M CA -0.113 55.225 55.300 0.063 0.000 0.937 333 M CB 1.794 34.408 32.600 0.023 0.000 1.668 333 M HN 0.791 nan 8.290 nan 0.000 0.438 334 T N 1.013 115.645 114.554 0.130 0.000 2.858 334 T HA 1.026 5.377 4.350 0.002 0.000 0.285 334 T C 0.082 174.898 174.700 0.193 0.000 1.052 334 T CA -0.167 62.027 62.100 0.156 0.000 1.009 334 T CB 1.229 70.174 68.868 0.128 0.000 1.241 334 T HN 1.704 nan 8.240 nan 0.000 0.542 335 G N 0.521 109.436 108.800 0.190 0.000 2.603 335 G HA2 0.149 4.110 3.960 0.002 0.000 0.686 335 G HA3 0.149 4.110 3.960 0.002 0.000 0.686 335 G C -0.443 174.568 174.900 0.186 0.000 1.286 335 G CA -0.700 44.499 45.100 0.165 0.000 0.871 335 G HN 0.883 nan 8.290 nan 0.000 0.568 336 M N 0.657 120.347 119.600 0.150 0.000 2.251 336 M HA 0.443 4.924 4.480 0.002 0.000 0.343 336 M C 1.232 177.613 176.300 0.136 0.000 1.245 336 M CA 0.356 55.789 55.300 0.222 0.000 1.061 336 M CB -0.017 32.700 32.600 0.195 0.000 1.723 336 M HN 1.572 nan 8.290 nan 0.000 0.449 337 A N 6.858 129.800 122.820 0.204 0.000 2.440 337 A HA 0.435 4.756 4.320 0.002 0.000 0.251 337 A C -1.988 175.547 177.584 -0.082 0.000 1.089 337 A CA -1.076 50.915 52.037 -0.076 0.000 0.779 337 A CB -0.574 18.518 19.000 0.153 0.000 1.022 337 A HN 0.551 nan 8.150 nan 0.000 0.492 338 P HA 0.159 nan 4.420 nan 0.000 0.256 338 P C 0.860 178.131 177.300 -0.048 0.000 1.689 338 P CA -0.104 62.916 63.100 -0.132 0.000 1.124 338 P CB 0.500 32.111 31.700 -0.149 0.000 1.766 339 V N 2.788 122.697 119.914 -0.008 0.000 2.380 339 V HA -0.250 3.871 4.120 0.002 0.000 0.251 339 V C 2.383 178.492 176.094 0.025 0.000 1.063 339 V CA 2.471 64.839 62.300 0.113 0.000 1.055 339 V CB -1.648 30.243 31.823 0.114 0.000 0.657 339 V HN 0.369 nan 8.190 nan 0.000 0.455 340 T N 0.448 114.944 114.554 -0.097 0.000 2.803 340 T HA -0.181 4.170 4.350 0.002 0.000 0.269 340 T C 1.712 176.314 174.700 -0.164 0.000 1.052 340 T CA 1.639 63.643 62.100 -0.159 0.000 1.136 340 T CB -0.416 68.295 68.868 -0.262 0.000 0.864 340 T HN 0.493 nan 8.240 nan 0.000 0.467 341 N N 0.306 118.847 118.700 -0.264 0.000 2.381 341 N HA -0.009 4.732 4.740 0.002 0.000 0.182 341 N C 0.892 176.119 175.510 -0.472 0.000 1.025 341 N CA 0.966 53.743 53.050 -0.456 0.000 0.888 341 N CB -0.152 37.893 38.487 -0.737 0.000 0.965 341 N HN 0.610 nan 8.380 nan 0.000 0.438 342 Y N -0.861 119.493 120.300 0.089 0.000 2.452 342 Y HA 0.213 4.764 4.550 0.002 0.000 0.262 342 Y C 1.665 177.601 175.900 0.060 0.000 1.089 342 Y CA -0.468 57.698 58.100 0.111 0.000 1.262 342 Y CB -0.258 38.323 38.460 0.203 0.000 1.236 342 Y HN 0.109 nan 8.280 nan 0.000 0.512 343 N N 1.147 119.948 118.700 0.168 0.000 2.149 343 N HA -0.229 4.512 4.740 0.002 0.000 0.188 343 N C 1.923 177.489 175.510 0.094 0.000 1.019 343 N CA 1.164 54.282 53.050 0.113 0.000 0.857 343 N CB -0.243 38.283 38.487 0.066 0.000 0.997 343 N HN 0.257 nan 8.380 nan 0.000 0.426 344 R N 0.319 120.867 120.500 0.080 0.000 2.062 344 R HA -0.098 4.243 4.340 0.002 0.000 0.231 344 R C 2.266 178.591 176.300 0.042 0.000 1.136 344 R CA 1.362 57.492 56.100 0.050 0.000 0.948 344 R CB -0.289 30.022 30.300 0.019 0.000 0.845 344 R HN 0.412 nan 8.270 nan 0.000 0.430 345 H N 0.216 119.301 119.070 0.025 0.000 2.353 345 H HA -0.116 4.441 4.556 0.002 0.000 0.300 345 H C 2.201 177.508 175.328 -0.036 0.000 1.090 345 H CA 1.738 57.791 56.048 0.008 0.000 1.327 345 H CB 0.050 29.826 29.762 0.022 0.000 1.383 345 H HN 0.240 nan 8.280 nan 0.000 0.508 346 L N -0.024 121.222 121.223 0.038 0.000 2.093 346 L HA -0.133 4.208 4.340 0.002 0.000 0.208 346 L C 2.625 179.500 176.870 0.008 0.000 1.085 346 L CA 1.053 55.853 54.840 -0.067 0.000 0.755 346 L CB -0.435 41.544 42.059 -0.133 0.000 0.904 346 L HN 0.194 nan 8.230 nan 0.000 0.435 347 T N -0.899 113.695 114.554 0.067 0.000 2.720 347 T HA -0.163 4.188 4.350 0.002 0.000 0.268 347 T C 1.786 176.538 174.700 0.086 0.000 1.037 347 T CA 1.162 63.323 62.100 0.102 0.000 1.144 347 T CB -0.112 68.884 68.868 0.212 0.000 0.864 347 T HN 0.267 nan 8.240 nan 0.000 0.444 348 E N 1.184 121.439 120.200 0.091 0.000 2.110 348 E HA -0.030 4.321 4.350 0.002 0.000 0.193 348 E C 2.527 179.244 176.600 0.195 0.000 0.988 348 E CA 1.099 57.594 56.400 0.157 0.000 0.804 348 E CB -0.519 29.209 29.700 0.047 0.000 0.745 348 E HN 0.522 nan 8.360 nan 0.000 0.458 349 A N 0.981 123.859 122.820 0.096 0.000 1.902 349 A HA -0.134 4.187 4.320 0.002 0.000 0.217 349 A C 2.333 179.955 177.584 0.063 0.000 1.181 349 A CA 1.053 53.139 52.037 0.081 0.000 0.623 349 A CB -0.562 18.455 19.000 0.028 0.000 0.818 349 A HN 0.163 nan 8.150 nan 0.000 0.443 350 I N -0.361 120.220 120.570 0.019 0.000 2.133 350 I HA -0.237 3.934 4.170 0.002 0.000 0.238 350 I C 2.275 178.370 176.117 -0.038 0.000 1.074 350 I CA 1.173 62.451 61.300 -0.036 0.000 1.342 350 I CB -0.373 37.587 38.000 -0.067 0.000 1.053 350 I HN 0.251 nan 8.210 nan 0.000 0.404 351 L N -1.063 120.143 121.223 -0.028 0.000 2.187 351 L HA -0.194 4.146 4.340 0.002 0.000 0.213 351 L C 1.481 178.230 176.870 -0.202 0.000 1.100 351 L CA 1.317 56.081 54.840 -0.126 0.000 0.765 351 L CB -0.438 41.543 42.059 -0.131 0.000 0.904 351 L HN 0.394 nan 8.230 nan 0.000 0.437 352 W N -0.487 120.781 121.300 -0.054 0.000 3.325 352 W HA 0.107 4.767 4.660 0.001 0.000 0.370 352 W C 0.247 176.741 176.519 -0.042 0.000 1.169 352 W CA -0.347 56.974 57.345 -0.040 0.000 1.874 352 W CB 0.136 29.579 29.460 -0.028 0.000 1.076 352 W HN 0.098 nan 8.180 nan 0.000 0.684 353 D N 0.023 120.465 120.400 0.069 0.000 2.907 353 D HA -0.196 4.445 4.640 0.002 0.000 0.226 353 D C 1.138 177.451 176.300 0.021 0.000 1.141 353 D CA 0.785 54.791 54.000 0.010 0.000 0.779 353 D CB -1.152 39.648 40.800 0.000 0.000 1.095 353 D HN 0.287 nan 8.370 nan 0.000 0.430 354 Q N -1.043 118.776 119.800 0.031 0.000 2.425 354 Q HA 0.173 4.514 4.340 0.002 0.000 0.204 354 Q C 1.222 177.173 176.000 -0.082 0.000 0.933 354 Q CA 0.508 56.331 55.803 0.034 0.000 0.939 354 Q CB 0.419 29.207 28.738 0.083 0.000 1.044 354 Q HN 0.546 nan 8.270 nan 0.000 0.513 355 M N 1.494 120.936 119.600 -0.262 0.000 2.952 355 M HA 0.191 4.672 4.480 0.002 0.000 0.259 355 M C -1.859 174.033 176.300 -0.681 0.000 1.306 355 M CA -1.137 53.724 55.300 -0.731 0.000 0.626 355 M CB 1.413 33.742 32.600 -0.451 0.000 1.423 355 M HN -0.205 nan 8.290 nan 0.000 0.459 356 P HA -0.109 nan 4.420 nan 0.000 0.229 356 P C 0.644 177.854 177.300 -0.150 0.000 1.160 356 P CA 1.188 64.154 63.100 -0.223 0.000 0.777 356 P CB -0.271 31.385 31.700 -0.072 0.000 0.814 357 Y N -1.894 118.434 120.300 0.046 0.000 2.544 357 Y HA 0.180 4.731 4.550 0.002 0.000 0.286 357 Y C 2.106 178.064 175.900 0.096 0.000 1.141 357 Y CA -0.418 57.728 58.100 0.076 0.000 1.299 357 Y CB -1.506 37.016 38.460 0.104 0.000 1.030 357 Y HN -0.207 nan 8.280 nan 0.000 0.543 358 L N 1.429 122.619 121.223 -0.056 0.000 2.005 358 L HA -0.149 4.192 4.340 0.002 0.000 0.207 358 L C 2.601 179.483 176.870 0.021 0.000 1.072 358 L CA 2.226 57.081 54.840 0.025 0.000 0.744 358 L CB -1.174 40.835 42.059 -0.084 0.000 0.895 358 L HN 0.412 nan 8.230 nan 0.000 0.433 359 S N -0.943 114.742 115.700 -0.024 0.000 2.382 359 S HA -0.224 4.247 4.470 0.002 0.000 0.228 359 S C 1.943 176.545 174.600 0.003 0.000 1.027 359 S CA 1.216 59.402 58.200 -0.024 0.000 0.991 359 S CB -0.708 62.465 63.200 -0.044 0.000 0.823 359 S HN 0.536 nan 8.310 nan 0.000 0.469 360 K N 0.473 120.895 120.400 0.037 0.000 2.152 360 K HA 0.041 4.362 4.320 0.002 0.000 0.206 360 K C 1.914 178.556 176.600 0.070 0.000 1.048 360 K CA 1.294 57.616 56.287 0.058 0.000 0.933 360 K CB -0.323 32.234 32.500 0.095 0.000 0.721 360 K HN 0.286 nan 8.250 nan 0.000 0.447 361 V N 0.642 120.613 119.914 0.096 0.000 2.992 361 V HA -0.059 4.062 4.120 0.002 0.000 0.250 361 V C 1.791 177.893 176.094 0.014 0.000 1.090 361 V CA 0.804 63.154 62.300 0.083 0.000 1.101 361 V CB 0.044 31.954 31.823 0.145 0.000 0.743 361 V HN 0.277 nan 8.190 nan 0.000 0.468 362 M N -0.683 118.915 119.600 -0.002 0.000 2.334 362 M HA 0.110 4.591 4.480 0.002 0.000 0.266 362 M C 1.150 177.406 176.300 -0.074 0.000 1.082 362 M CA 0.519 55.794 55.300 -0.041 0.000 1.141 362 M CB -1.427 31.146 32.600 -0.046 0.000 1.380 362 M HN 0.536 nan 8.290 nan 0.000 0.440 363 N N 2.032 120.691 118.700 -0.067 0.000 2.696 363 N HA -0.156 4.585 4.740 0.002 0.000 0.256 363 N C -0.884 174.536 175.510 -0.149 0.000 1.031 363 N CA -0.201 52.792 53.050 -0.094 0.000 0.730 363 N CB -0.343 38.088 38.487 -0.094 0.000 0.894 363 N HN 0.146 nan 8.380 nan 0.000 0.544 364 I N 1.675 122.169 120.570 -0.127 0.000 2.618 364 I HA 0.003 4.174 4.170 0.002 0.000 0.284 364 I C 0.741 176.773 176.117 -0.142 0.000 1.146 364 I CA 1.074 62.287 61.300 -0.145 0.000 1.425 364 I CB 0.640 38.579 38.000 -0.101 0.000 1.383 364 I HN 0.247 nan 8.210 nan 0.000 0.562 365 E N 5.186 125.279 120.200 -0.178 0.000 2.191 365 E HA 0.380 4.731 4.350 0.002 0.000 0.263 365 E C -1.120 175.486 176.600 0.010 0.000 0.881 365 E CA -0.648 55.701 56.400 -0.086 0.000 0.757 365 E CB 2.566 32.199 29.700 -0.112 0.000 1.147 365 E HN 0.270 nan 8.360 nan 0.000 0.414 366 V N 5.569 125.491 119.914 0.013 0.000 2.406 366 V HA 0.323 4.444 4.120 0.002 0.000 0.272 366 V C 0.365 176.482 176.094 0.039 0.000 1.043 366 V CA -0.234 62.077 62.300 0.017 0.000 0.915 366 V CB -0.048 31.770 31.823 -0.009 0.000 0.988 366 V HN 0.524 nan 8.190 nan 0.000 0.466 367 I N 1.682 122.277 120.570 0.041 0.000 3.067 367 I HA 0.748 4.919 4.170 0.002 0.000 0.312 367 I C 0.069 176.176 176.117 -0.017 0.000 1.073 367 I CA -0.536 60.775 61.300 0.017 0.000 1.016 367 I CB 2.251 40.255 38.000 0.007 0.000 1.227 367 I HN 0.445 nan 8.210 nan 0.000 0.456 368 T N 0.638 115.174 114.554 -0.031 0.000 2.862 368 T HA 0.285 4.636 4.350 0.002 0.000 0.276 368 T C 0.639 175.305 174.700 -0.056 0.000 0.974 368 T CA -0.445 61.628 62.100 -0.045 0.000 0.966 368 T CB 1.095 69.938 68.868 -0.041 0.000 1.072 368 T HN 0.592 nan 8.240 nan 0.000 0.538 369 L N 1.467 122.649 121.223 -0.069 0.000 2.093 369 L HA 0.055 4.396 4.340 0.002 0.000 0.208 369 L C 1.963 178.803 176.870 -0.051 0.000 1.085 369 L CA 1.914 56.713 54.840 -0.068 0.000 0.755 369 L CB -0.724 41.279 42.059 -0.094 0.000 0.904 369 L HN 0.645 nan 8.230 nan 0.000 0.435 370 D N -1.041 119.331 120.400 -0.048 0.000 2.224 370 D HA -0.150 4.490 4.640 0.002 0.000 0.205 370 D C 2.033 178.307 176.300 -0.042 0.000 0.965 370 D CA 0.802 54.779 54.000 -0.039 0.000 0.852 370 D CB 0.063 40.843 40.800 -0.033 0.000 0.947 370 D HN 0.491 nan 8.370 nan 0.000 0.494 371 Q N -0.108 119.661 119.800 -0.051 0.000 2.472 371 Q HA 0.137 4.478 4.340 0.002 0.000 0.208 371 Q C 1.959 177.900 176.000 -0.099 0.000 0.958 371 Q CA 0.345 56.107 55.803 -0.068 0.000 0.932 371 Q CB 0.247 28.945 28.738 -0.066 0.000 1.007 371 Q HN 0.170 nan 8.270 nan 0.000 0.508 372 A N 2.024 124.802 122.820 -0.071 0.000 1.883 372 A HA -0.148 4.173 4.320 0.002 0.000 0.217 372 A C -0.469 177.118 177.584 0.005 0.000 1.186 372 A CA 1.247 53.259 52.037 -0.042 0.000 0.624 372 A CB -1.434 17.578 19.000 0.020 0.000 0.822 372 A HN 0.240 nan 8.150 nan 0.000 0.444 373 P HA -0.119 nan 4.420 nan 0.000 0.216 373 P C 0.429 177.708 177.300 -0.035 0.000 1.150 373 P CA 1.597 64.677 63.100 -0.033 0.000 0.837 373 P CB -0.149 31.535 31.700 -0.026 0.000 0.786 374 D N -0.966 119.390 120.400 -0.074 0.000 2.123 374 D HA -0.115 4.526 4.640 0.002 0.000 0.196 374 D C 2.251 178.408 176.300 -0.239 0.000 0.992 374 D CA 1.671 55.608 54.000 -0.105 0.000 0.833 374 D CB -0.975 39.767 40.800 -0.097 0.000 0.954 374 D HN 0.085 nan 8.370 nan 0.000 0.455 375 G N -0.589 107.956 108.800 -0.425 0.000 2.459 375 G HA2 -0.316 3.644 3.960 0.002 0.000 0.217 375 G HA3 -0.316 3.644 3.960 0.002 0.000 0.217 375 G C 1.298 175.819 174.900 -0.632 0.000 1.183 375 G CA 0.683 45.184 45.100 -1.000 0.000 0.776 375 G HN 0.269 nan 8.290 nan 0.000 0.552 376 Y N 1.360 121.376 120.300 -0.473 0.000 2.114 376 Y HA -0.114 4.437 4.550 0.001 0.000 0.282 376 Y C 3.206 178.864 175.900 -0.403 0.000 1.165 376 Y CA 1.428 59.237 58.100 -0.485 0.000 1.148 376 Y CB -0.347 37.641 38.460 -0.786 0.000 0.972 376 Y HN 0.275 nan 8.280 nan 0.000 0.504 377 A N -0.168 122.599 122.820 -0.087 0.000 1.898 377 A HA -0.187 4.134 4.320 0.002 0.000 0.216 377 A C 2.199 179.834 177.584 0.084 0.000 1.181 377 A CA 1.707 53.797 52.037 0.088 0.000 0.620 377 A CB -0.470 18.605 19.000 0.125 0.000 0.819 377 A HN 0.383 nan 8.150 nan 0.000 0.442 378 K N -1.672 118.748 120.400 0.033 0.000 2.057 378 K HA -0.115 4.206 4.320 0.002 0.000 0.207 378 K C 1.790 178.533 176.600 0.238 0.000 1.049 378 K CA 1.471 57.830 56.287 0.119 0.000 0.931 378 K CB -0.330 32.247 32.500 0.130 0.000 0.714 378 K HN 0.473 nan 8.250 nan 0.000 0.440 379 F N 2.664 122.674 119.950 0.101 0.000 2.134 379 F HA -0.212 4.316 4.527 0.002 0.000 0.299 379 F C 1.976 177.795 175.800 0.031 0.000 1.097 379 F CA 1.588 59.652 58.000 0.107 0.000 1.264 379 F CB -0.414 38.610 39.000 0.039 0.000 1.001 379 F HN 0.051 nan 8.300 nan 0.000 0.479 380 D N 0.211 120.652 120.400 0.068 0.000 2.221 380 D HA -0.188 4.453 4.640 0.002 0.000 0.204 380 D C 1.374 177.671 176.300 -0.005 0.000 0.982 380 D CA 1.265 55.297 54.000 0.054 0.000 0.857 380 D CB -0.212 40.764 40.800 0.294 0.000 0.934 380 D HN 0.259 nan 8.370 nan 0.000 0.475 381 K N -0.986 119.422 120.400 0.012 0.000 2.577 381 K HA 0.296 4.617 4.320 0.002 0.000 0.210 381 K C 0.729 177.301 176.600 -0.047 0.000 1.048 381 K CA 0.396 56.681 56.287 -0.003 0.000 1.188 381 K CB 0.520 33.041 32.500 0.035 0.000 0.910 381 K HN 0.187 nan 8.250 nan 0.000 0.483 382 G N 1.748 110.472 108.800 -0.128 0.000 2.137 382 G HA2 -0.271 3.689 3.960 0.002 0.000 0.237 382 G HA3 -0.271 3.689 3.960 0.002 0.000 0.237 382 G C 0.087 174.928 174.900 -0.099 0.000 1.002 382 G CA 0.397 45.399 45.100 -0.162 0.000 0.702 382 G HN 0.346 nan 8.290 nan 0.000 0.515 383 S N 0.855 116.542 115.700 -0.022 0.000 2.552 383 S HA 0.389 4.860 4.470 0.002 0.000 0.289 383 S C -0.292 174.318 174.600 0.016 0.000 1.304 383 S CA 0.038 58.274 58.200 0.060 0.000 1.063 383 S CB 0.951 64.296 63.200 0.241 0.000 0.848 383 S HN 0.260 nan 8.310 nan 0.000 0.499 384 P HA 0.245 nan 4.420 nan 0.000 0.255 384 P C -0.391 176.852 177.300 -0.096 0.000 1.427 384 P CA -0.042 63.032 63.100 -0.045 0.000 0.863 384 P CB -0.352 31.322 31.700 -0.044 0.000 1.444 385 A N 0.500 123.210 122.820 -0.184 0.000 2.303 385 A HA 0.571 4.892 4.320 0.002 0.000 0.317 385 A C -0.048 177.234 177.584 -0.504 0.000 1.149 385 A CA -0.545 51.217 52.037 -0.459 0.000 0.822 385 A CB 0.751 19.207 19.000 -0.907 0.000 1.131 385 A HN -0.109 nan 8.150 nan 0.000 0.493 386 K N 1.958 122.073 120.400 -0.474 0.000 2.292 386 K HA 0.487 4.808 4.320 0.002 0.000 0.270 386 K C -1.681 174.631 176.600 -0.480 0.000 1.062 386 K CA -0.176 55.853 56.287 -0.430 0.000 0.916 386 K CB -0.374 31.980 32.500 -0.243 0.000 1.166 386 K HN 0.422 nan 8.250 nan 0.000 0.458 387 F N 3.706 123.469 119.950 -0.312 0.000 2.438 387 F HA 0.286 4.814 4.527 0.001 0.000 0.356 387 F C 0.120 175.770 175.800 -0.250 0.000 1.099 387 F CA -0.553 57.288 58.000 -0.264 0.000 1.185 387 F CB 0.999 39.815 39.000 -0.307 0.000 1.115 387 F HN 0.058 nan 8.300 nan 0.000 0.526 388 V N 5.865 125.782 119.914 0.004 0.000 2.407 388 V HA 0.354 4.475 4.120 0.002 0.000 0.291 388 V C -0.009 176.071 176.094 -0.024 0.000 1.018 388 V CA -0.817 61.456 62.300 -0.047 0.000 0.842 388 V CB 1.595 33.380 31.823 -0.062 0.000 0.996 388 V HN 0.510 nan 8.190 nan 0.000 0.426 389 I N 3.862 124.404 120.570 -0.047 0.000 2.395 389 I HA 0.330 4.501 4.170 0.002 0.000 0.289 389 I C -0.141 175.946 176.117 -0.050 0.000 1.023 389 I CA 0.012 61.284 61.300 -0.047 0.000 1.350 389 I CB 1.108 39.073 38.000 -0.059 0.000 1.409 389 I HN 0.531 nan 8.210 nan 0.000 0.507 390 D N 8.811 129.183 120.400 -0.046 0.000 2.477 390 D HA 0.263 4.904 4.640 0.002 0.000 0.239 390 D C -1.668 174.589 176.300 -0.072 0.000 1.102 390 D CA -2.249 51.726 54.000 -0.042 0.000 0.901 390 D CB 1.243 42.028 40.800 -0.024 0.000 1.026 390 D HN 0.207 nan 8.370 nan 0.000 0.515 391 P HA -0.032 nan 4.420 nan 0.000 0.233 391 P C 0.385 177.419 177.300 -0.443 0.000 1.167 391 P CA 0.650 63.586 63.100 -0.273 0.000 0.770 391 P CB 0.384 31.878 31.700 -0.343 0.000 0.837 392 H N -1.775 117.248 119.070 -0.079 0.000 3.058 392 H HA 0.268 4.825 4.556 0.002 0.000 0.266 392 H C 1.058 176.362 175.328 -0.039 0.000 1.135 392 H CA 0.537 56.546 56.048 -0.064 0.000 1.174 392 H CB 0.531 30.242 29.762 -0.083 0.000 1.581 392 H HN 0.124 nan 8.280 nan 0.000 0.553 393 G N 2.179 111.003 108.800 0.040 0.000 2.246 393 G HA2 -0.305 3.656 3.960 0.002 0.000 0.273 393 G HA3 -0.305 3.656 3.960 0.002 0.000 0.273 393 G C 0.999 175.914 174.900 0.026 0.000 1.055 393 G CA 0.605 45.718 45.100 0.021 0.000 0.851 393 G HN 0.345 nan 8.290 nan 0.000 0.500 394 M N -1.289 118.330 119.600 0.032 0.000 2.556 394 M HA 0.250 4.731 4.480 0.002 0.000 0.245 394 M C 1.353 177.652 176.300 -0.002 0.000 1.128 394 M CA 0.731 56.041 55.300 0.016 0.000 1.069 394 M CB 0.221 32.831 32.600 0.017 0.000 1.469 394 M HN 0.190 nan 8.290 nan 0.000 0.494 395 L N 0.549 121.768 121.223 -0.006 0.000 2.928 395 L HA 0.210 4.551 4.340 0.002 0.000 0.236 395 L C 0.751 177.611 176.870 -0.018 0.000 1.290 395 L CA 0.298 55.128 54.840 -0.017 0.000 1.099 395 L CB -1.115 40.931 42.059 -0.022 0.000 1.437 395 L HN 0.152 nan 8.230 nan 0.000 0.493 396 K N 0.188 120.579 120.400 -0.014 0.000 1.751 396 K HA -0.320 4.001 4.320 0.002 0.000 0.134 396 K C 0.222 176.815 176.600 -0.011 0.000 1.167 396 K CA 2.031 58.310 56.287 -0.013 0.000 0.330 396 K CB -0.668 31.821 32.500 -0.019 0.000 0.663 396 K HN 0.328 nan 8.250 nan 0.000 0.817 397 N N 1.105 119.797 118.700 -0.013 0.000 2.932 397 N HA 0.208 4.949 4.740 0.002 0.000 0.242 397 N C -1.758 173.744 175.510 -0.014 0.000 1.351 397 N CA 0.445 53.488 53.050 -0.012 0.000 0.785 397 N CB 0.451 38.933 38.487 -0.009 0.000 1.501 397 N HN 0.553 nan 8.380 nan 0.000 0.584 398 K N 0.000 120.390 120.400 -0.017 0.000 2.780 398 K HA 0.000 4.321 4.320 0.002 0.000 0.191 398 K CA 0.000 56.276 56.287 -0.019 0.000 0.838 398 K CB 0.000 32.491 32.500 -0.015 0.000 1.064 398 K HN 0.000 nan 8.250 nan 0.000 0.543