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 1np3_1_D DATA FIRST_RESID 1 DATA SEQUENCE MRVFYDKDCD LSIIQGKKVA IIGYGSQGHA HACNLKDSGV DVTVGLRSGS DATA SEQUENCE ATVAKAEAHG LKVADVKTAV AAADVVMILT PDEFQGRLYK EEIEPNLKKG DATA SEQUENCE ATLAFAHGFS IHYNQVVPRA DLDVIMIAPK APGHTVRSEF VKGGGIPDLI DATA SEQUENCE AIYQDASGNA KNVALSYACG VGGGRTGIIE TTFKDETETD LFGEQAVLCG DATA SEQUENCE GCVELVKAGF ETLVEAGYAP EMAYFECLHE LKLIVDLMYE GGIANMNYSI DATA SEQUENCE SNNAEYGEYV TGPEVINAES RAAMRNALKR IQDGEYAKMF ITEGAANYPS DATA SEQUENCE MTAYRRNNAA HPIEQIGEKL RAMMPWI 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.263 176.300 -0.061 0.000 1.140 1 M CA 0.000 55.281 55.300 -0.032 0.000 0.988 1 M CB 0.000 32.584 32.600 -0.027 0.000 1.302 2 R N 1.777 122.238 120.500 -0.064 0.000 2.202 2 R HA 0.730 5.069 4.340 -0.001 0.000 0.334 2 R C -1.822 174.357 176.300 -0.201 0.000 1.036 2 R CA -0.153 55.859 56.100 -0.146 0.000 0.878 2 R CB 1.086 31.352 30.300 -0.056 0.000 1.067 2 R HN 0.586 nan 8.270 nan 0.000 0.457 3 V N 6.150 125.855 119.914 -0.349 0.000 2.540 3 V HA 0.526 4.646 4.120 -0.001 0.000 0.302 3 V C -0.739 174.996 176.094 -0.599 0.000 1.035 3 V CA -0.665 61.418 62.300 -0.362 0.000 0.873 3 V CB 1.397 33.055 31.823 -0.274 0.000 0.992 3 V HN 0.549 nan 8.190 nan 0.000 0.428 4 F N 3.426 123.173 119.950 -0.338 0.000 2.507 4 F HA 0.791 5.318 4.527 -0.000 0.000 0.327 4 F C -0.269 175.241 175.800 -0.483 0.000 1.068 4 F CA -0.652 57.201 58.000 -0.245 0.000 0.965 4 F CB 1.617 40.561 39.000 -0.092 0.000 1.192 4 F HN 0.345 nan 8.300 nan 0.000 0.476 5 Y N -0.554 119.867 120.300 0.201 0.000 2.698 5 Y HA 0.256 4.805 4.550 -0.001 0.000 0.332 5 Y C 0.977 176.942 175.900 0.108 0.000 1.119 5 Y CA -1.039 57.131 58.100 0.117 0.000 1.109 5 Y CB 0.556 39.053 38.460 0.063 0.000 1.308 5 Y HN 0.445 nan 8.280 nan 0.000 0.499 6 D N 0.152 120.705 120.400 0.254 0.000 2.149 6 D HA -0.186 4.454 4.640 -0.001 0.000 0.194 6 D C 1.300 177.681 176.300 0.134 0.000 1.001 6 D CA 1.781 55.872 54.000 0.152 0.000 0.849 6 D CB -0.015 40.852 40.800 0.112 0.000 0.939 6 D HN 0.508 nan 8.370 nan 0.000 0.449 7 K N 0.255 120.741 120.400 0.144 0.000 2.442 7 K HA -0.080 4.240 4.320 -0.001 0.000 0.198 7 K C 0.854 177.532 176.600 0.130 0.000 1.044 7 K CA 0.650 57.003 56.287 0.110 0.000 0.948 7 K CB 0.224 32.775 32.500 0.084 0.000 0.762 7 K HN 0.189 nan 8.250 nan 0.000 0.472 8 D N -0.518 119.991 120.400 0.182 0.000 2.369 8 D HA 0.031 4.671 4.640 -0.001 0.000 0.211 8 D C 0.108 176.486 176.300 0.130 0.000 1.077 8 D CA 0.218 54.341 54.000 0.206 0.000 0.842 8 D CB 0.334 41.362 40.800 0.381 0.000 0.947 8 D HN 0.109 nan 8.370 nan 0.000 0.509 9 C N 0.801 120.159 119.300 0.098 0.000 2.397 9 C HA 0.410 4.869 4.460 -0.001 0.000 0.343 9 C C 0.232 175.249 174.990 0.045 0.000 1.188 9 C CA -0.954 58.094 59.018 0.050 0.000 1.992 9 C CB 1.935 29.705 27.740 0.050 0.000 2.358 9 C HN 0.115 nan 8.230 nan 0.000 0.518 10 D N 1.326 121.744 120.400 0.029 0.000 2.462 10 D HA 0.221 4.861 4.640 -0.001 0.000 0.249 10 D C 0.492 176.807 176.300 0.025 0.000 1.117 10 D CA -0.468 53.549 54.000 0.028 0.000 0.900 10 D CB 0.752 41.566 40.800 0.023 0.000 1.039 10 D HN 0.395 nan 8.370 nan 0.000 0.516 11 L N 3.483 124.722 121.223 0.027 0.000 2.187 11 L HA -0.131 4.209 4.340 -0.001 0.000 0.213 11 L C 2.057 178.938 176.870 0.017 0.000 1.100 11 L CA 2.041 56.894 54.840 0.022 0.000 0.765 11 L CB -0.635 41.440 42.059 0.026 0.000 0.904 11 L HN 0.459 nan 8.230 nan 0.000 0.437 12 S N -1.283 114.428 115.700 0.019 0.000 2.442 12 S HA -0.172 4.298 4.470 -0.001 0.000 0.236 12 S C 2.015 176.626 174.600 0.017 0.000 1.007 12 S CA 1.277 59.487 58.200 0.016 0.000 0.965 12 S CB -0.865 62.345 63.200 0.017 0.000 0.773 12 S HN 0.529 nan 8.310 nan 0.000 0.504 13 I N 0.679 121.261 120.570 0.020 0.000 2.142 13 I HA -0.131 4.039 4.170 -0.001 0.000 0.240 13 I C 2.473 178.607 176.117 0.028 0.000 1.078 13 I CA 1.408 62.722 61.300 0.024 0.000 1.343 13 I CB -0.355 37.660 38.000 0.025 0.000 1.046 13 I HN 0.308 nan 8.210 nan 0.000 0.405 14 I N 0.687 121.274 120.570 0.028 0.000 2.439 14 I HA -0.253 3.916 4.170 -0.001 0.000 0.251 14 I C 2.413 178.536 176.117 0.010 0.000 1.139 14 I CA 1.578 62.895 61.300 0.029 0.000 1.438 14 I CB -0.398 37.610 38.000 0.014 0.000 1.085 14 I HN 0.220 nan 8.210 nan 0.000 0.427 15 Q N -0.126 119.676 119.800 0.004 0.000 2.226 15 Q HA -0.079 4.261 4.340 -0.001 0.000 0.204 15 Q C 1.820 177.826 176.000 0.009 0.000 0.975 15 Q CA 1.203 57.007 55.803 0.002 0.000 0.866 15 Q CB -0.415 28.326 28.738 0.005 0.000 0.915 15 Q HN 0.636 nan 8.270 nan 0.000 0.440 16 G N 0.231 109.039 108.800 0.014 0.000 3.141 16 G HA2 0.004 3.964 3.960 -0.001 0.000 0.218 16 G HA3 0.004 3.964 3.960 -0.001 0.000 0.218 16 G C 0.133 175.045 174.900 0.020 0.000 1.170 16 G CA -0.183 44.927 45.100 0.016 0.000 0.769 16 G HN -0.078 nan 8.290 nan 0.000 0.546 17 K N 0.800 121.214 120.400 0.024 0.000 2.270 17 K HA 0.326 4.646 4.320 -0.001 0.000 0.255 17 K C -0.710 175.908 176.600 0.029 0.000 0.936 17 K CA -0.764 55.542 56.287 0.032 0.000 0.809 17 K CB 2.590 35.119 32.500 0.048 0.000 1.131 17 K HN -0.002 nan 8.250 nan 0.000 0.427 18 K N 2.058 122.475 120.400 0.028 0.000 2.312 18 K HA 0.214 4.534 4.320 -0.001 0.000 0.287 18 K C -0.688 175.934 176.600 0.036 0.000 1.062 18 K CA -0.360 55.942 56.287 0.025 0.000 0.934 18 K CB 0.702 33.214 32.500 0.020 0.000 1.027 18 K HN 0.236 nan 8.250 nan 0.000 0.478 19 V N 3.373 123.310 119.914 0.038 0.000 2.435 19 V HA 0.516 4.636 4.120 -0.001 0.000 0.290 19 V C -0.353 175.771 176.094 0.050 0.000 1.030 19 V CA -0.887 61.449 62.300 0.060 0.000 0.881 19 V CB 1.410 33.281 31.823 0.080 0.000 0.983 19 V HN 0.900 nan 8.190 nan 0.000 0.445 20 A N 6.272 129.123 122.820 0.052 0.000 2.287 20 A HA 0.814 5.134 4.320 -0.001 0.000 0.317 20 A C -0.625 176.988 177.584 0.049 0.000 1.220 20 A CA -0.450 51.610 52.037 0.040 0.000 0.835 20 A CB 0.490 19.506 19.000 0.027 0.000 1.180 20 A HN 0.780 nan 8.150 nan 0.000 0.500 21 I N 4.225 124.828 120.570 0.055 0.000 2.359 21 I HA 0.241 4.411 4.170 -0.001 0.000 0.284 21 I C -0.609 175.543 176.117 0.059 0.000 1.018 21 I CA -0.211 61.127 61.300 0.064 0.000 1.173 21 I CB 1.013 39.073 38.000 0.100 0.000 1.326 21 I HN 0.536 nan 8.210 nan 0.000 0.462 22 I N 6.299 126.891 120.570 0.038 0.000 2.337 22 I HA 0.468 4.638 4.170 -0.001 0.000 0.291 22 I C 0.740 176.899 176.117 0.070 0.000 1.046 22 I CA -0.027 61.304 61.300 0.052 0.000 1.324 22 I CB 0.684 38.710 38.000 0.043 0.000 1.409 22 I HN 0.786 nan 8.210 nan 0.000 0.494 23 G N 5.112 113.974 108.800 0.104 0.000 3.069 23 G HA2 -0.201 3.759 3.960 -0.001 0.000 0.686 23 G HA3 -0.201 3.759 3.960 -0.001 0.000 0.686 23 G C -1.348 173.665 174.900 0.188 0.000 1.161 23 G CA -0.850 44.325 45.100 0.125 0.000 0.804 23 G HN 0.571 nan 8.290 nan 0.000 0.608 24 Y N 3.038 123.360 120.300 0.037 0.000 2.562 24 Y HA 0.572 5.122 4.550 -0.001 0.000 0.363 24 Y C 0.906 176.830 175.900 0.041 0.000 0.991 24 Y CA 0.196 58.320 58.100 0.040 0.000 1.121 24 Y CB 0.301 38.785 38.460 0.040 0.000 1.159 24 Y HN 0.923 nan 8.280 nan 0.000 0.651 25 G N -0.132 108.587 108.800 -0.135 0.000 2.849 25 G HA2 0.123 4.082 3.960 -0.001 0.000 0.174 25 G HA3 0.123 4.082 3.960 -0.001 0.000 0.174 25 G C 0.813 175.582 174.900 -0.218 0.000 1.370 25 G CA 0.171 45.184 45.100 -0.146 0.000 1.040 25 G HN 0.308 nan 8.290 nan 0.000 0.582 26 S N -1.261 114.376 115.700 -0.105 0.000 2.368 26 S HA -0.126 4.344 4.470 -0.001 0.000 0.225 26 S C 2.320 176.923 174.600 0.004 0.000 1.030 26 S CA 1.832 60.003 58.200 -0.048 0.000 0.999 26 S CB -0.346 62.863 63.200 0.014 0.000 0.844 26 S HN 0.436 nan 8.310 nan 0.000 0.459 27 Q N 0.417 120.222 119.800 0.009 0.000 2.016 27 Q HA -0.011 4.328 4.340 -0.001 0.000 0.200 27 Q C 2.409 178.443 176.000 0.057 0.000 0.978 27 Q CA 1.649 57.493 55.803 0.070 0.000 0.833 27 Q CB -1.352 27.395 28.738 0.015 0.000 0.895 27 Q HN 0.643 nan 8.270 nan 0.000 0.427 28 G N -0.232 108.540 108.800 -0.046 0.000 2.469 28 G HA2 -0.340 3.620 3.960 -0.001 0.000 0.220 28 G HA3 -0.340 3.620 3.960 -0.001 0.000 0.220 28 G C 1.335 176.243 174.900 0.013 0.000 1.136 28 G CA 1.537 46.632 45.100 -0.009 0.000 0.759 28 G HN 0.485 nan 8.290 nan 0.000 0.562 29 H N 1.056 119.929 119.070 -0.329 0.000 2.299 29 H HA 0.179 4.734 4.556 -0.001 0.000 0.302 29 H C 2.697 177.980 175.328 -0.075 0.000 1.078 29 H CA 2.030 57.887 56.048 -0.318 0.000 1.323 29 H CB -0.440 28.999 29.762 -0.539 0.000 1.381 29 H HN 0.260 nan 8.280 nan 0.000 0.498 30 A N 0.599 123.337 122.820 -0.138 0.000 1.908 30 A HA -0.230 4.090 4.320 -0.001 0.000 0.218 30 A C 2.248 179.718 177.584 -0.190 0.000 1.181 30 A CA 1.831 53.763 52.037 -0.176 0.000 0.627 30 A CB -0.974 18.009 19.000 -0.030 0.000 0.818 30 A HN 0.705 nan 8.150 nan 0.000 0.445 31 H N -0.834 118.147 119.070 -0.147 0.000 2.293 31 H HA -0.067 4.488 4.556 -0.001 0.000 0.300 31 H C 2.649 177.877 175.328 -0.166 0.000 1.082 31 H CA 1.354 57.332 56.048 -0.117 0.000 1.308 31 H CB -0.174 29.608 29.762 0.034 0.000 1.375 31 H HN 0.553 nan 8.280 nan 0.000 0.495 32 A N 0.570 123.414 122.820 0.040 0.000 1.877 32 A HA -0.172 4.147 4.320 -0.001 0.000 0.216 32 A C 2.773 180.295 177.584 -0.105 0.000 1.186 32 A CA 1.618 53.657 52.037 0.003 0.000 0.620 32 A CB -1.063 18.010 19.000 0.121 0.000 0.822 32 A HN 0.485 nan 8.150 nan 0.000 0.443 33 C N -0.635 118.540 119.300 -0.208 0.000 2.457 33 C HA -0.038 4.421 4.460 -0.001 0.000 0.278 33 C C 2.652 177.472 174.990 -0.284 0.000 1.309 33 C CA 1.048 59.931 59.018 -0.226 0.000 1.735 33 C CB -1.514 26.011 27.740 -0.359 0.000 1.992 33 C HN 0.659 nan 8.230 nan 0.000 0.493 34 N N 1.177 119.581 118.700 -0.494 0.000 2.142 34 N HA -0.032 4.708 4.740 -0.001 0.000 0.186 34 N C 1.596 176.740 175.510 -0.610 0.000 1.023 34 N CA 1.090 53.559 53.050 -0.969 0.000 0.852 34 N CB -0.526 37.228 38.487 -1.222 0.000 0.998 34 N HN 0.454 nan 8.380 nan 0.000 0.424 35 L N 0.683 121.662 121.223 -0.407 0.000 2.093 35 L HA -0.117 4.222 4.340 -0.001 0.000 0.208 35 L C 2.368 179.150 176.870 -0.147 0.000 1.085 35 L CA 1.059 55.729 54.840 -0.284 0.000 0.755 35 L CB -0.317 41.575 42.059 -0.278 0.000 0.904 35 L HN 0.210 nan 8.230 nan 0.000 0.435 36 K N 0.258 120.590 120.400 -0.114 0.000 2.026 36 K HA -0.203 4.116 4.320 -0.001 0.000 0.208 36 K C 1.593 178.195 176.600 0.002 0.000 1.048 36 K CA 1.807 58.069 56.287 -0.040 0.000 0.929 36 K CB 0.022 32.509 32.500 -0.021 0.000 0.713 36 K HN 0.171 nan 8.250 nan 0.000 0.439 37 D N 0.175 120.592 120.400 0.028 0.000 2.218 37 D HA -0.069 4.570 4.640 -0.001 0.000 0.204 37 D C 1.340 177.733 176.300 0.155 0.000 0.976 37 D CA 0.874 54.960 54.000 0.142 0.000 0.853 37 D CB 0.042 41.057 40.800 0.358 0.000 0.939 37 D HN 0.089 nan 8.370 nan 0.000 0.481 38 S N -1.005 114.757 115.700 0.104 0.000 2.631 38 S HA 0.276 4.745 4.470 -0.001 0.000 0.217 38 S C 1.418 176.037 174.600 0.032 0.000 0.958 38 S CA 0.480 58.735 58.200 0.091 0.000 0.920 38 S CB 0.492 63.717 63.200 0.040 0.000 0.776 38 S HN 0.425 nan 8.310 nan 0.000 0.517 39 G N 1.006 109.819 108.800 0.022 0.000 2.137 39 G HA2 -0.224 3.736 3.960 -0.001 0.000 0.237 39 G HA3 -0.224 3.736 3.960 -0.001 0.000 0.237 39 G C -0.015 174.883 174.900 -0.004 0.000 1.002 39 G CA -0.027 45.080 45.100 0.012 0.000 0.702 39 G HN 0.401 nan 8.290 nan 0.000 0.515 40 V N 0.968 120.869 119.914 -0.022 0.000 2.481 40 V HA 0.428 4.547 4.120 -0.001 0.000 0.286 40 V C 0.429 176.513 176.094 -0.017 0.000 1.042 40 V CA -0.773 61.510 62.300 -0.028 0.000 0.928 40 V CB 1.888 33.672 31.823 -0.066 0.000 0.986 40 V HN 0.368 nan 8.190 nan 0.000 0.462 41 D N 4.249 124.646 120.400 -0.005 0.000 2.359 41 D HA 0.177 4.816 4.640 -0.001 0.000 0.250 41 D C -0.544 175.757 176.300 0.002 0.000 1.264 41 D CA 0.243 54.243 54.000 0.001 0.000 0.911 41 D CB 0.988 41.792 40.800 0.006 0.000 1.056 41 D HN 0.233 nan 8.370 nan 0.000 0.499 42 V N 3.448 123.361 119.914 -0.001 0.000 2.581 42 V HA 0.482 4.602 4.120 -0.001 0.000 0.303 42 V C 0.420 176.517 176.094 0.005 0.000 1.041 42 V CA -0.622 61.681 62.300 0.005 0.000 0.907 42 V CB 2.189 34.011 31.823 -0.002 0.000 0.994 42 V HN 0.518 nan 8.190 nan 0.000 0.442 43 T N 2.841 117.401 114.554 0.010 0.000 2.881 43 T HA 0.435 4.785 4.350 -0.001 0.000 0.291 43 T C -0.611 174.091 174.700 0.003 0.000 0.990 43 T CA -0.373 61.727 62.100 0.000 0.000 0.976 43 T CB 1.642 70.511 68.868 0.002 0.000 0.970 43 T HN 0.336 nan 8.240 nan 0.000 0.438 44 V N 3.145 123.046 119.914 -0.022 0.000 2.385 44 V HA 0.544 4.663 4.120 -0.001 0.000 0.269 44 V C 1.017 177.100 176.094 -0.018 0.000 1.043 44 V CA -0.580 61.708 62.300 -0.021 0.000 0.906 44 V CB 1.118 32.869 31.823 -0.120 0.000 0.995 44 V HN 1.024 nan 8.190 nan 0.000 0.467 45 G N 6.174 114.983 108.800 0.015 0.000 2.338 45 G HA2 0.606 4.565 3.960 -0.001 0.000 0.295 45 G HA3 0.606 4.565 3.960 -0.001 0.000 0.295 45 G C -0.774 174.143 174.900 0.028 0.000 1.132 45 G CA -0.252 44.858 45.100 0.016 0.000 0.922 45 G HN 0.577 nan 8.290 nan 0.000 0.427 46 L N 1.859 123.090 121.223 0.015 0.000 2.393 46 L HA 0.509 4.849 4.340 -0.001 0.000 0.260 46 L C 0.310 177.190 176.870 0.017 0.000 1.002 46 L CA -1.244 53.612 54.840 0.026 0.000 0.818 46 L CB 2.566 44.636 42.059 0.019 0.000 1.369 46 L HN 0.467 nan 8.230 nan 0.000 0.412 47 R N 0.818 121.332 120.500 0.023 0.000 2.538 47 R HA 0.099 4.439 4.340 -0.001 0.000 0.282 47 R C -0.065 176.239 176.300 0.007 0.000 1.009 47 R CA -0.205 55.902 56.100 0.012 0.000 1.063 47 R CB 0.180 30.486 30.300 0.010 0.000 0.945 47 R HN 0.517 nan 8.270 nan 0.000 0.414 48 S N 2.192 117.893 115.700 0.002 0.000 2.810 48 S HA -0.008 4.462 4.470 -0.001 0.000 0.329 48 S C 0.812 175.413 174.600 0.001 0.000 1.231 48 S CA 0.797 58.997 58.200 -0.001 0.000 1.042 48 S CB 0.152 63.350 63.200 -0.003 0.000 0.756 48 S HN 0.911 nan 8.310 nan 0.000 0.504 49 G N 3.508 112.309 108.800 0.001 0.000 2.349 49 G HA2 -0.118 3.842 3.960 -0.001 0.000 0.223 49 G HA3 -0.118 3.842 3.960 -0.001 0.000 0.223 49 G C -0.185 174.720 174.900 0.009 0.000 0.736 49 G CA 0.036 45.138 45.100 0.004 0.000 1.073 49 G HN 0.772 nan 8.290 nan 0.000 0.308 50 S N 0.615 116.323 115.700 0.014 0.000 2.588 50 S HA 0.771 5.241 4.470 -0.001 0.000 0.275 50 S C 1.195 175.813 174.600 0.030 0.000 1.130 50 S CA 0.080 58.294 58.200 0.023 0.000 0.855 50 S CB 1.927 65.146 63.200 0.031 0.000 1.116 50 S HN 1.748 nan 8.310 nan 0.000 0.472 51 A N 0.863 123.704 122.820 0.035 0.000 2.125 51 A HA -0.038 4.282 4.320 -0.001 0.000 0.219 51 A C 1.752 179.373 177.584 0.062 0.000 1.156 51 A CA 2.029 54.091 52.037 0.041 0.000 0.671 51 A CB -0.947 18.075 19.000 0.037 0.000 0.794 51 A HN 0.724 nan 8.150 nan 0.000 0.459 52 T N -0.713 113.887 114.554 0.077 0.000 2.894 52 T HA -0.051 4.299 4.350 -0.001 0.000 0.258 52 T C 1.849 176.598 174.700 0.081 0.000 1.043 52 T CA 1.164 63.341 62.100 0.128 0.000 1.141 52 T CB -0.357 68.612 68.868 0.167 0.000 0.873 52 T HN 0.155 nan 8.240 nan 0.000 0.449 53 V N 2.167 122.098 119.914 0.028 0.000 2.439 53 V HA -0.264 3.856 4.120 -0.001 0.000 0.253 53 V C 2.836 178.921 176.094 -0.016 0.000 1.074 53 V CA 1.822 64.108 62.300 -0.023 0.000 1.076 53 V CB -1.313 30.502 31.823 -0.013 0.000 0.664 53 V HN 0.542 nan 8.190 nan 0.000 0.461 54 A N 0.068 122.901 122.820 0.021 0.000 1.835 54 A HA -0.243 4.077 4.320 -0.001 0.000 0.215 54 A C 2.283 179.904 177.584 0.061 0.000 1.199 54 A CA 2.076 54.132 52.037 0.031 0.000 0.615 54 A CB -0.540 18.482 19.000 0.036 0.000 0.838 54 A HN 0.528 nan 8.150 nan 0.000 0.444 55 K N -0.138 120.331 120.400 0.114 0.000 2.074 55 K HA -0.166 4.153 4.320 -0.001 0.000 0.209 55 K C 2.290 179.070 176.600 0.299 0.000 1.048 55 K CA 1.244 57.666 56.287 0.225 0.000 0.926 55 K CB -0.451 32.218 32.500 0.282 0.000 0.713 55 K HN 0.475 nan 8.250 nan 0.000 0.444 56 A N 2.024 124.869 122.820 0.041 0.000 1.829 56 A HA -0.252 4.067 4.320 -0.001 0.000 0.216 56 A C 1.964 179.520 177.584 -0.046 0.000 1.207 56 A CA 1.803 53.637 52.037 -0.339 0.000 0.622 56 A CB -0.753 17.816 19.000 -0.718 0.000 0.846 56 A HN 0.329 nan 8.150 nan 0.000 0.447 57 E N -0.298 119.870 120.200 -0.054 0.000 2.233 57 E HA -0.197 4.152 4.350 -0.001 0.000 0.199 57 E C 2.160 178.784 176.600 0.040 0.000 1.004 57 E CA 0.863 57.259 56.400 -0.008 0.000 0.819 57 E CB -0.347 29.344 29.700 -0.015 0.000 0.738 57 E HN 0.630 nan 8.360 nan 0.000 0.478 58 A N 1.004 123.866 122.820 0.071 0.000 1.883 58 A HA -0.199 4.120 4.320 -0.001 0.000 0.217 58 A C 1.418 178.995 177.584 -0.011 0.000 1.186 58 A CA 1.596 53.645 52.037 0.019 0.000 0.624 58 A CB -0.710 18.287 19.000 -0.004 0.000 0.822 58 A HN 0.265 nan 8.150 nan 0.000 0.444 59 H N -0.806 118.316 119.070 0.086 0.000 2.556 59 H HA 0.361 4.917 4.556 -0.001 0.000 0.273 59 H C 1.383 176.759 175.328 0.080 0.000 1.030 59 H CA 0.411 56.533 56.048 0.124 0.000 1.156 59 H CB -0.428 29.483 29.762 0.249 0.000 1.326 59 H HN 0.655 nan 8.280 nan 0.000 0.609 60 G N 0.547 109.421 108.800 0.123 0.000 2.225 60 G HA2 -0.272 3.688 3.960 -0.001 0.000 0.264 60 G HA3 -0.272 3.688 3.960 -0.001 0.000 0.264 60 G C -0.224 174.712 174.900 0.061 0.000 1.060 60 G CA -0.088 45.056 45.100 0.073 0.000 0.833 60 G HN 0.338 nan 8.290 nan 0.000 0.498 61 L N -0.229 121.023 121.223 0.048 0.000 2.317 61 L HA 0.467 4.806 4.340 -0.001 0.000 0.281 61 L C 0.813 177.663 176.870 -0.034 0.000 1.024 61 L CA -0.985 53.856 54.840 0.002 0.000 0.810 61 L CB 1.429 43.467 42.059 -0.034 0.000 1.240 61 L HN 0.034 nan 8.230 nan 0.000 0.427 62 K N 2.359 122.743 120.400 -0.026 0.000 2.368 62 K HA 0.398 4.717 4.320 -0.001 0.000 0.282 62 K C -0.811 175.759 176.600 -0.050 0.000 1.035 62 K CA -0.314 55.956 56.287 -0.029 0.000 0.973 62 K CB 1.289 33.780 32.500 -0.014 0.000 0.957 62 K HN 0.249 nan 8.250 nan 0.000 0.474 63 V N 1.375 121.258 119.914 -0.051 0.000 2.864 63 V HA 0.823 4.942 4.120 -0.001 0.000 0.314 63 V C -0.437 175.637 176.094 -0.033 0.000 1.073 63 V CA -0.777 61.487 62.300 -0.060 0.000 0.956 63 V CB 1.676 33.450 31.823 -0.081 0.000 1.023 63 V HN 0.986 nan 8.190 nan 0.000 0.435 64 A N 1.552 124.357 122.820 -0.025 0.000 2.586 64 A HA 0.596 4.916 4.320 -0.001 0.000 0.291 64 A C -1.378 176.202 177.584 -0.008 0.000 1.062 64 A CA -0.781 51.248 52.037 -0.014 0.000 0.666 64 A CB 1.005 19.999 19.000 -0.009 0.000 1.281 64 A HN 0.711 nan 8.150 nan 0.000 0.421 65 D N 0.486 120.883 120.400 -0.005 0.000 2.419 65 D HA 0.093 4.733 4.640 -0.001 0.000 0.236 65 D C 1.650 177.951 176.300 0.002 0.000 1.165 65 D CA 0.490 54.489 54.000 -0.002 0.000 0.882 65 D CB 1.405 42.203 40.800 -0.003 0.000 1.201 65 D HN 0.512 nan 8.370 nan 0.000 0.443 66 V N 2.897 122.815 119.914 0.006 0.000 2.332 66 V HA -0.317 3.802 4.120 -0.001 0.000 0.248 66 V C 2.044 178.140 176.094 0.004 0.000 1.055 66 V CA 1.889 64.195 62.300 0.011 0.000 1.038 66 V CB -0.196 31.638 31.823 0.019 0.000 0.651 66 V HN 0.502 nan 8.190 nan 0.000 0.450 67 K N -0.509 119.890 120.400 -0.002 0.000 2.097 67 K HA -0.133 4.186 4.320 -0.001 0.000 0.206 67 K C 2.122 178.719 176.600 -0.006 0.000 1.049 67 K CA 2.026 58.309 56.287 -0.008 0.000 0.933 67 K CB -0.451 32.042 32.500 -0.012 0.000 0.717 67 K HN 0.558 nan 8.250 nan 0.000 0.442 68 T N 0.762 115.314 114.554 -0.004 0.000 2.732 68 T HA -0.076 4.273 4.350 -0.001 0.000 0.261 68 T C 2.030 176.730 174.700 0.000 0.000 1.040 68 T CA 1.212 63.311 62.100 -0.003 0.000 1.145 68 T CB -0.284 68.582 68.868 -0.003 0.000 0.866 68 T HN 0.301 nan 8.240 nan 0.000 0.427 69 A N 1.108 123.929 122.820 0.002 0.000 1.908 69 A HA -0.094 4.226 4.320 -0.001 0.000 0.218 69 A C 2.575 180.164 177.584 0.009 0.000 1.181 69 A CA 1.576 53.617 52.037 0.006 0.000 0.627 69 A CB -1.129 17.875 19.000 0.008 0.000 0.818 69 A HN 0.347 nan 8.150 nan 0.000 0.445 70 V N -0.289 119.629 119.914 0.007 0.000 2.307 70 V HA -0.220 3.899 4.120 -0.001 0.000 0.245 70 V C 3.072 179.169 176.094 0.006 0.000 1.045 70 V CA 1.859 64.164 62.300 0.008 0.000 1.024 70 V CB -1.291 30.534 31.823 0.004 0.000 0.651 70 V HN 0.628 nan 8.190 nan 0.000 0.449 71 A N 0.008 122.829 122.820 0.001 0.000 1.948 71 A HA -0.158 4.162 4.320 -0.001 0.000 0.220 71 A C 2.124 179.711 177.584 0.005 0.000 1.177 71 A CA 2.232 54.269 52.037 0.000 0.000 0.636 71 A CB -0.592 18.406 19.000 -0.003 0.000 0.815 71 A HN 0.659 nan 8.150 nan 0.000 0.449 72 A N -1.583 121.241 122.820 0.006 0.000 2.345 72 A HA 0.663 4.983 4.320 -0.001 0.000 0.225 72 A C 0.977 178.568 177.584 0.013 0.000 1.243 72 A CA 0.648 52.690 52.037 0.008 0.000 0.875 72 A CB -0.626 18.378 19.000 0.006 0.000 0.929 72 A HN 0.921 nan 8.150 nan 0.000 0.502 73 A N -0.686 122.143 122.820 0.015 0.000 2.294 73 A HA 0.588 4.908 4.320 -0.001 0.000 0.330 73 A C 0.194 177.793 177.584 0.024 0.000 1.133 73 A CA -0.359 51.691 52.037 0.022 0.000 0.836 73 A CB 0.712 19.727 19.000 0.024 0.000 1.190 73 A HN 0.206 nan 8.150 nan 0.000 0.492 74 D N -0.430 119.988 120.400 0.030 0.000 2.422 74 D HA 0.165 4.805 4.640 -0.001 0.000 0.218 74 D C -0.318 176.005 176.300 0.039 0.000 1.047 74 D CA 1.007 55.026 54.000 0.032 0.000 0.885 74 D CB 0.801 41.621 40.800 0.033 0.000 1.035 74 D HN 0.202 nan 8.370 nan 0.000 0.502 75 V N 1.930 121.872 119.914 0.046 0.000 2.531 75 V HA 0.307 4.427 4.120 -0.001 0.000 0.301 75 V C -0.287 175.831 176.094 0.038 0.000 1.034 75 V CA -0.747 61.583 62.300 0.051 0.000 0.865 75 V CB 2.651 34.533 31.823 0.098 0.000 0.995 75 V HN -0.233 nan 8.190 nan 0.000 0.424 76 V N 5.923 125.836 119.914 -0.001 0.000 2.350 76 V HA 0.451 4.571 4.120 -0.001 0.000 0.285 76 V C -0.101 175.929 176.094 -0.108 0.000 1.014 76 V CA -0.436 61.848 62.300 -0.026 0.000 0.831 76 V CB 1.470 33.282 31.823 -0.017 0.000 1.000 76 V HN 0.885 nan 8.190 nan 0.000 0.433 77 M N 7.248 126.803 119.600 -0.075 0.000 2.080 77 M HA 0.547 5.026 4.480 -0.001 0.000 0.350 77 M C -0.852 175.352 176.300 -0.160 0.000 1.173 77 M CA -0.003 55.206 55.300 -0.150 0.000 1.052 77 M CB 0.543 33.127 32.600 -0.027 0.000 1.577 77 M HN 0.500 nan 8.290 nan 0.000 0.455 78 I N 7.142 127.542 120.570 -0.282 0.000 2.297 78 I HA 0.174 4.344 4.170 -0.001 0.000 0.291 78 I C -0.001 176.091 176.117 -0.042 0.000 1.033 78 I CA -0.063 61.145 61.300 -0.153 0.000 1.253 78 I CB 0.632 38.508 38.000 -0.208 0.000 1.396 78 I HN 0.780 nan 8.210 nan 0.000 0.476 79 L N 5.404 126.622 121.223 -0.008 0.000 2.959 79 L HA 0.143 4.482 4.340 -0.001 0.000 0.259 79 L C 0.999 177.909 176.870 0.066 0.000 1.185 79 L CA -0.114 54.727 54.840 0.001 0.000 0.998 79 L CB 0.111 42.118 42.059 -0.086 0.000 1.337 79 L HN 0.644 nan 8.230 nan 0.000 0.555 80 T N -2.491 112.133 114.554 0.116 0.000 2.860 80 T HA 0.298 4.647 4.350 -0.001 0.000 0.299 80 T C -2.392 172.409 174.700 0.169 0.000 1.045 80 T CA -1.460 60.737 62.100 0.160 0.000 1.071 80 T CB 0.442 69.435 68.868 0.208 0.000 0.985 80 T HN -0.176 nan 8.240 nan 0.000 0.537 81 P HA 0.066 nan 4.420 nan 0.000 0.263 81 P C 0.533 177.877 177.300 0.073 0.000 1.175 81 P CA -0.047 63.089 63.100 0.060 0.000 0.761 81 P CB 0.334 32.000 31.700 -0.057 0.000 0.794 82 D N 2.815 123.263 120.400 0.080 0.000 2.126 82 D HA -0.227 4.413 4.640 -0.001 0.000 0.190 82 D C 1.656 178.044 176.300 0.147 0.000 1.001 82 D CA 1.517 55.609 54.000 0.154 0.000 0.841 82 D CB -0.329 40.482 40.800 0.019 0.000 0.949 82 D HN 0.604 nan 8.370 nan 0.000 0.446 83 E N 0.457 120.638 120.200 -0.031 0.000 2.331 83 E HA -0.178 4.172 4.350 -0.001 0.000 0.199 83 E C 1.773 178.386 176.600 0.021 0.000 1.008 83 E CA 0.788 57.075 56.400 -0.189 0.000 0.843 83 E CB -0.707 28.610 29.700 -0.638 0.000 0.761 83 E HN 0.462 nan 8.360 nan 0.000 0.507 84 F N 0.671 120.691 119.950 0.118 0.000 2.731 84 F HA 0.181 4.708 4.527 -0.001 0.000 0.298 84 F C 2.448 178.332 175.800 0.141 0.000 1.106 84 F CA -0.442 57.624 58.000 0.109 0.000 1.329 84 F CB 0.272 39.337 39.000 0.108 0.000 1.100 84 F HN -0.087 nan 8.300 nan 0.000 0.592 85 Q N 0.814 120.821 119.800 0.345 0.000 2.135 85 Q HA -0.145 4.195 4.340 -0.001 0.000 0.204 85 Q C 2.541 178.720 176.000 0.299 0.000 0.981 85 Q CA 1.466 57.461 55.803 0.319 0.000 0.856 85 Q CB -0.522 28.420 28.738 0.340 0.000 0.902 85 Q HN 0.526 nan 8.270 nan 0.000 0.425 86 G N 1.203 110.157 108.800 0.257 0.000 2.514 86 G HA2 -0.301 3.659 3.960 -0.001 0.000 0.217 86 G HA3 -0.301 3.659 3.960 -0.001 0.000 0.217 86 G C 1.351 176.389 174.900 0.230 0.000 1.198 86 G CA 0.862 46.097 45.100 0.225 0.000 0.780 86 G HN 0.225 nan 8.290 nan 0.000 0.565 87 R N -0.475 120.137 120.500 0.186 0.000 2.073 87 R HA -0.008 4.332 4.340 -0.001 0.000 0.234 87 R C 2.532 178.907 176.300 0.124 0.000 1.134 87 R CA 1.171 57.349 56.100 0.130 0.000 0.952 87 R CB -0.651 29.701 30.300 0.088 0.000 0.850 87 R HN 0.365 nan 8.270 nan 0.000 0.433 88 L N 0.270 121.587 121.223 0.156 0.000 2.012 88 L HA -0.244 4.096 4.340 -0.001 0.000 0.210 88 L C 2.170 179.129 176.870 0.148 0.000 1.073 88 L CA 1.776 56.698 54.840 0.136 0.000 0.748 88 L CB -0.779 41.382 42.059 0.171 0.000 0.891 88 L HN 0.141 nan 8.230 nan 0.000 0.431 89 Y N 0.352 120.711 120.300 0.098 0.000 2.145 89 Y HA -0.237 4.313 4.550 -0.001 0.000 0.286 89 Y C 2.432 178.371 175.900 0.065 0.000 1.145 89 Y CA 2.181 60.335 58.100 0.090 0.000 1.148 89 Y CB -0.185 38.352 38.460 0.129 0.000 0.981 89 Y HN 0.208 nan 8.280 nan 0.000 0.507 90 K N -0.129 120.287 120.400 0.028 0.000 2.097 90 K HA -0.130 4.189 4.320 -0.001 0.000 0.205 90 K C 1.848 178.393 176.600 -0.092 0.000 1.050 90 K CA 1.830 58.075 56.287 -0.069 0.000 0.938 90 K CB -0.080 32.458 32.500 0.064 0.000 0.718 90 K HN 0.496 nan 8.250 nan 0.000 0.442 91 E N -0.030 120.146 120.200 -0.041 0.000 2.276 91 E HA -0.050 4.299 4.350 -0.001 0.000 0.193 91 E C 1.183 177.754 176.600 -0.049 0.000 0.983 91 E CA 0.638 57.015 56.400 -0.038 0.000 0.861 91 E CB 0.433 30.126 29.700 -0.013 0.000 0.817 91 E HN 0.301 nan 8.360 nan 0.000 0.485 92 E N -0.307 119.864 120.200 -0.048 0.000 2.474 92 E HA 0.163 4.513 4.350 -0.001 0.000 0.215 92 E C 1.720 178.286 176.600 -0.057 0.000 0.867 92 E CA -0.036 56.340 56.400 -0.040 0.000 1.135 92 E CB 0.719 30.414 29.700 -0.009 0.000 1.147 92 E HN 0.094 nan 8.360 nan 0.000 0.534 93 I N 0.952 121.466 120.570 -0.093 0.000 2.522 93 I HA -0.088 4.081 4.170 -0.001 0.000 0.240 93 I C 2.514 178.507 176.117 -0.208 0.000 1.078 93 I CA 0.386 61.629 61.300 -0.096 0.000 1.422 93 I CB -0.026 37.988 38.000 0.023 0.000 1.188 93 I HN -0.009 nan 8.210 nan 0.000 0.442 94 E N 2.605 122.492 120.200 -0.521 0.000 2.065 94 E HA -0.223 4.127 4.350 -0.001 0.000 0.201 94 E C -0.643 175.827 176.600 -0.217 0.000 1.016 94 E CA 2.158 58.252 56.400 -0.510 0.000 0.818 94 E CB -1.445 27.749 29.700 -0.844 0.000 0.749 94 E HN 0.277 nan 8.360 nan 0.000 0.453 95 P HA -0.092 nan 4.420 nan 0.000 0.226 95 P C 0.382 177.644 177.300 -0.064 0.000 1.146 95 P CA 1.070 64.112 63.100 -0.096 0.000 0.773 95 P CB -0.027 31.624 31.700 -0.082 0.000 0.772 96 N N -0.955 117.707 118.700 -0.065 0.000 2.177 96 N HA 0.099 4.838 4.740 -0.001 0.000 0.218 96 N C -0.005 175.491 175.510 -0.023 0.000 1.182 96 N CA -0.289 52.740 53.050 -0.036 0.000 0.882 96 N CB 0.534 39.003 38.487 -0.029 0.000 1.052 96 N HN 0.132 nan 8.380 nan 0.000 0.519 97 L N 3.071 124.278 121.223 -0.027 0.000 2.283 97 L HA 0.167 4.507 4.340 -0.001 0.000 0.287 97 L C 0.621 177.498 176.870 0.011 0.000 1.073 97 L CA -0.584 54.258 54.840 0.003 0.000 0.822 97 L CB 0.247 42.319 42.059 0.021 0.000 1.186 97 L HN 0.068 nan 8.230 nan 0.000 0.436 98 K N 4.151 124.559 120.400 0.015 0.000 2.380 98 K HA 0.130 4.450 4.320 -0.001 0.000 0.267 98 K C -0.356 176.258 176.600 0.022 0.000 0.990 98 K CA -0.479 55.817 56.287 0.015 0.000 0.946 98 K CB 0.383 32.892 32.500 0.014 0.000 0.937 98 K HN 0.256 nan 8.250 nan 0.000 0.491 99 K N 1.146 121.557 120.400 0.019 0.000 2.489 99 K HA 0.009 4.328 4.320 -0.001 0.000 0.278 99 K C 1.079 177.694 176.600 0.024 0.000 1.000 99 K CA 1.183 57.483 56.287 0.022 0.000 1.012 99 K CB 0.271 32.781 32.500 0.016 0.000 0.903 99 K HN 1.035 nan 8.250 nan 0.000 0.485 100 G N 0.828 109.645 108.800 0.028 0.000 2.162 100 G HA2 -0.326 3.633 3.960 -0.001 0.000 0.260 100 G HA3 -0.326 3.633 3.960 -0.001 0.000 0.260 100 G C 0.459 175.377 174.900 0.031 0.000 0.976 100 G CA 0.480 45.596 45.100 0.026 0.000 0.655 100 G HN 0.895 nan 8.290 nan 0.000 0.533 101 A N -0.615 122.227 122.820 0.036 0.000 2.366 101 A HA 0.665 4.985 4.320 -0.001 0.000 0.250 101 A C 0.703 178.313 177.584 0.043 0.000 1.099 101 A CA 1.287 53.347 52.037 0.039 0.000 0.794 101 A CB 0.375 19.399 19.000 0.041 0.000 1.056 101 A HN 0.798 nan 8.150 nan 0.000 0.499 102 T N 0.883 115.460 114.554 0.039 0.000 2.779 102 T HA 0.477 4.827 4.350 -0.001 0.000 0.280 102 T C -0.819 173.892 174.700 0.017 0.000 0.987 102 T CA -0.152 61.970 62.100 0.035 0.000 0.966 102 T CB 0.825 69.713 68.868 0.033 0.000 0.933 102 T HN 0.459 nan 8.240 nan 0.000 0.442 103 L N 3.850 125.086 121.223 0.022 0.000 2.282 103 L HA 0.812 5.151 4.340 -0.001 0.000 0.288 103 L C -0.315 176.494 176.870 -0.101 0.000 1.033 103 L CA -0.337 54.474 54.840 -0.050 0.000 0.807 103 L CB 0.581 42.660 42.059 0.033 0.000 1.209 103 L HN 0.779 nan 8.230 nan 0.000 0.423 104 A N 4.251 126.888 122.820 -0.306 0.000 2.380 104 A HA 0.894 5.213 4.320 -0.001 0.000 0.315 104 A C -1.415 175.848 177.584 -0.536 0.000 1.101 104 A CA -0.388 51.492 52.037 -0.261 0.000 0.771 104 A CB 0.896 19.721 19.000 -0.291 0.000 1.287 104 A HN 0.544 nan 8.150 nan 0.000 0.436 105 F N -0.672 119.269 119.950 -0.014 0.000 2.650 105 F HA 0.642 5.168 4.527 -0.001 0.000 0.320 105 F C 0.949 176.709 175.800 -0.067 0.000 1.091 105 F CA 0.035 58.026 58.000 -0.014 0.000 0.962 105 F CB 2.394 41.425 39.000 0.052 0.000 1.363 105 F HN 0.611 nan 8.300 nan 0.000 0.482 106 A N -0.424 122.501 122.820 0.174 0.000 2.288 106 A HA 0.266 4.586 4.320 -0.001 0.000 0.216 106 A C -0.518 177.148 177.584 0.137 0.000 1.199 106 A CA 0.548 52.651 52.037 0.110 0.000 0.891 106 A CB -0.303 18.745 19.000 0.079 0.000 0.923 106 A HN 0.733 nan 8.150 nan 0.000 0.500 107 H N -2.635 116.454 119.070 0.032 0.000 2.974 107 H HA 0.501 5.056 4.556 -0.001 0.000 0.366 107 H C 0.742 176.026 175.328 -0.073 0.000 1.155 107 H CA -0.119 55.913 56.048 -0.026 0.000 1.186 107 H CB 1.466 31.250 29.762 0.038 0.000 1.799 107 H HN -0.046 nan 8.280 nan 0.000 0.541 108 G N 2.822 111.215 108.800 -0.678 0.000 2.985 108 G HA2 -0.114 3.845 3.960 -0.001 0.000 0.209 108 G HA3 -0.114 3.845 3.960 -0.001 0.000 0.209 108 G C 1.061 175.746 174.900 -0.357 0.000 1.165 108 G CA 0.070 44.859 45.100 -0.517 0.000 0.776 108 G HN 0.561 nan 8.290 nan 0.000 0.541 109 F N 3.126 122.732 119.950 -0.574 0.000 2.027 109 F HA -0.294 4.233 4.527 -0.001 0.000 0.297 109 F C 3.011 178.823 175.800 0.019 0.000 1.129 109 F CA 2.518 60.482 58.000 -0.060 0.000 1.195 109 F CB -0.339 38.781 39.000 0.199 0.000 0.960 109 F HN 0.270 nan 8.300 nan 0.000 0.485 110 S N 0.520 116.326 115.700 0.177 0.000 2.387 110 S HA -0.228 4.241 4.470 -0.001 0.000 0.230 110 S C 2.059 176.495 174.600 -0.274 0.000 1.035 110 S CA 1.629 59.839 58.200 0.017 0.000 1.014 110 S CB -1.005 62.231 63.200 0.061 0.000 0.836 110 S HN 0.413 nan 8.310 nan 0.000 0.466 111 I N 1.486 121.762 120.570 -0.491 0.000 2.277 111 I HA -0.035 4.135 4.170 -0.001 0.000 0.243 111 I C 2.612 178.404 176.117 -0.541 0.000 1.094 111 I CA 1.515 62.431 61.300 -0.640 0.000 1.393 111 I CB -1.511 35.922 38.000 -0.944 0.000 1.078 111 I HN 0.385 nan 8.210 nan 0.000 0.417 112 H N 0.478 119.183 119.070 -0.608 0.000 2.456 112 H HA -0.160 4.395 4.556 -0.001 0.000 0.296 112 H C 0.537 175.297 175.328 -0.947 0.000 1.079 112 H CA 1.634 57.233 56.048 -0.747 0.000 1.322 112 H CB -0.094 29.168 29.762 -0.832 0.000 1.388 112 H HN 0.263 nan 8.280 nan 0.000 0.538 113 Y N -0.204 119.861 120.300 -0.392 0.000 2.751 113 Y HA 0.225 4.775 4.550 -0.001 0.000 0.289 113 Y C 0.888 176.622 175.900 -0.276 0.000 1.110 113 Y CA -0.250 57.604 58.100 -0.410 0.000 1.251 113 Y CB -0.529 37.569 38.460 -0.604 0.000 1.178 113 Y HN 0.233 nan 8.280 nan 0.000 0.540 114 N N 0.518 119.108 118.700 -0.183 0.000 2.741 114 N HA -0.268 4.471 4.740 -0.001 0.000 0.251 114 N C 0.862 176.333 175.510 -0.065 0.000 1.112 114 N CA 0.424 53.405 53.050 -0.116 0.000 0.750 114 N CB -0.149 38.296 38.487 -0.070 0.000 1.119 114 N HN 0.402 nan 8.380 nan 0.000 0.561 115 Q N -0.423 119.339 119.800 -0.063 0.000 2.163 115 Q HA 0.148 4.487 4.340 -0.001 0.000 0.198 115 Q C 0.529 176.535 176.000 0.010 0.000 0.954 115 Q CA 0.947 56.758 55.803 0.013 0.000 0.851 115 Q CB 0.437 29.225 28.738 0.084 0.000 0.928 115 Q HN 0.274 nan 8.270 nan 0.000 0.459 116 V N 1.701 121.557 119.914 -0.095 0.000 2.350 116 V HA 0.262 4.382 4.120 -0.001 0.000 0.285 116 V C -0.550 175.402 176.094 -0.237 0.000 1.014 116 V CA -0.578 61.604 62.300 -0.197 0.000 0.831 116 V CB 1.964 33.608 31.823 -0.299 0.000 1.000 116 V HN -0.186 nan 8.190 nan 0.000 0.433 117 V N 7.978 127.824 119.914 -0.113 0.000 2.311 117 V HA 0.374 4.494 4.120 -0.001 0.000 0.275 117 V C -1.781 174.322 176.094 0.016 0.000 1.022 117 V CA -1.467 60.808 62.300 -0.042 0.000 0.830 117 V CB 1.421 33.263 31.823 0.031 0.000 1.012 117 V HN 0.738 nan 8.190 nan 0.000 0.452 118 P HA 0.308 nan 4.420 nan 0.000 0.275 118 P C -0.230 177.146 177.300 0.126 0.000 1.227 118 P CA -0.526 62.621 63.100 0.077 0.000 0.781 118 P CB 1.038 32.772 31.700 0.056 0.000 0.906 119 R N 1.341 121.939 120.500 0.164 0.000 2.694 119 R HA 0.211 4.550 4.340 -0.001 0.000 0.268 119 R C 1.599 177.940 176.300 0.070 0.000 1.061 119 R CA -0.047 56.117 56.100 0.108 0.000 1.133 119 R CB 0.092 30.455 30.300 0.104 0.000 1.020 119 R HN 0.533 nan 8.270 nan 0.000 0.475 120 A N 2.076 124.921 122.820 0.042 0.000 2.070 120 A HA -0.175 4.145 4.320 -0.001 0.000 0.220 120 A C 1.469 179.062 177.584 0.015 0.000 1.159 120 A CA 1.790 53.838 52.037 0.018 0.000 0.656 120 A CB -0.379 18.625 19.000 0.006 0.000 0.800 120 A HN 0.902 nan 8.150 nan 0.000 0.453 121 D N -0.513 119.904 120.400 0.027 0.000 2.347 121 D HA 0.036 4.676 4.640 -0.001 0.000 0.213 121 D C 0.649 176.967 176.300 0.030 0.000 0.985 121 D CA 0.045 54.059 54.000 0.024 0.000 0.879 121 D CB -0.223 40.592 40.800 0.025 0.000 0.919 121 D HN 0.427 nan 8.370 nan 0.000 0.526 122 L N 0.982 122.232 121.223 0.046 0.000 2.439 122 L HA 0.235 4.575 4.340 -0.001 0.000 0.261 122 L C 0.167 177.062 176.870 0.043 0.000 1.153 122 L CA -0.464 54.410 54.840 0.056 0.000 0.808 122 L CB 0.681 42.794 42.059 0.090 0.000 1.126 122 L HN -0.243 nan 8.230 nan 0.000 0.460 123 D N 0.711 121.139 120.400 0.045 0.000 2.163 123 D HA 0.485 5.124 4.640 -0.001 0.000 0.248 123 D C -0.868 175.473 176.300 0.069 0.000 1.035 123 D CA -0.077 53.947 54.000 0.040 0.000 0.872 123 D CB 2.225 43.045 40.800 0.034 0.000 1.183 123 D HN 0.011 nan 8.370 nan 0.000 0.445 124 V N 4.010 123.975 119.914 0.085 0.000 2.482 124 V HA 0.496 4.616 4.120 -0.001 0.000 0.295 124 V C 0.142 176.354 176.094 0.198 0.000 1.026 124 V CA -0.687 61.703 62.300 0.149 0.000 0.856 124 V CB 1.080 33.003 31.823 0.166 0.000 1.001 124 V HN 0.453 nan 8.190 nan 0.000 0.424 125 I N 1.701 122.442 120.570 0.284 0.000 3.264 125 I HA 0.815 4.984 4.170 -0.001 0.000 0.315 125 I C -0.900 175.464 176.117 0.412 0.000 1.154 125 I CA -1.130 60.378 61.300 0.347 0.000 0.962 125 I CB 2.647 40.728 38.000 0.134 0.000 1.265 125 I HN 0.637 nan 8.210 nan 0.000 0.463 126 M N 2.774 122.499 119.600 0.208 0.000 2.433 126 M HA 0.625 5.105 4.480 -0.001 0.000 0.290 126 M C -2.338 173.920 176.300 -0.071 0.000 1.173 126 M CA -0.506 54.787 55.300 -0.012 0.000 0.905 126 M CB 2.517 34.869 32.600 -0.412 0.000 1.692 126 M HN 0.633 nan 8.290 nan 0.000 0.462 127 I N 4.049 124.574 120.570 -0.076 0.000 2.503 127 I HA 0.520 4.690 4.170 -0.001 0.000 0.282 127 I C -0.700 175.450 176.117 0.055 0.000 1.059 127 I CA -0.095 61.193 61.300 -0.019 0.000 1.081 127 I CB 2.029 40.016 38.000 -0.022 0.000 1.210 127 I HN 0.703 nan 8.210 nan 0.000 0.450 128 A N 7.705 130.546 122.820 0.034 0.000 2.328 128 A HA 0.831 5.150 4.320 -0.001 0.000 0.318 128 A C -2.680 174.936 177.584 0.054 0.000 1.347 128 A CA -1.538 50.535 52.037 0.059 0.000 0.842 128 A CB 0.063 19.076 19.000 0.022 0.000 1.148 128 A HN 0.329 nan 8.150 nan 0.000 0.499 129 P HA 0.098 nan 4.420 nan 0.000 0.271 129 P C -0.101 177.219 177.300 0.034 0.000 1.216 129 P CA -0.017 63.103 63.100 0.034 0.000 0.771 129 P CB 0.661 32.367 31.700 0.010 0.000 0.864 130 K N 2.083 122.498 120.400 0.025 0.000 3.226 130 K HA 0.476 4.795 4.320 -0.001 0.000 0.268 130 K C 0.016 176.634 176.600 0.030 0.000 1.217 130 K CA 0.071 56.374 56.287 0.027 0.000 1.242 130 K CB -0.354 32.162 32.500 0.027 0.000 1.389 130 K HN 0.454 nan 8.250 nan 0.000 0.406 131 A N 0.230 123.062 122.820 0.019 0.000 2.604 131 A HA 0.492 4.811 4.320 -0.001 0.000 0.295 131 A C -2.328 175.253 177.584 -0.006 0.000 1.067 131 A CA -1.119 50.919 52.037 0.001 0.000 0.683 131 A CB 1.096 20.084 19.000 -0.020 0.000 1.281 131 A HN -0.008 nan 8.150 nan 0.000 0.407 132 P HA -0.124 nan 4.420 nan 0.000 0.211 132 P C 1.248 178.579 177.300 0.052 0.000 0.906 132 P CA 3.396 66.517 63.100 0.036 0.000 1.017 132 P CB 0.269 32.032 31.700 0.105 0.000 0.717 133 G N -4.087 104.743 108.800 0.051 0.000 4.167 133 G HA2 -0.092 3.868 3.960 -0.001 0.000 0.201 133 G HA3 -0.092 3.868 3.960 -0.001 0.000 0.201 133 G C 1.133 176.078 174.900 0.075 0.000 1.186 133 G CA 0.416 45.563 45.100 0.079 0.000 0.979 133 G HN 0.494 nan 8.290 nan 0.000 0.460 134 H N 1.051 120.144 119.070 0.039 0.000 2.457 134 H HA 0.080 4.636 4.556 -0.001 0.000 0.294 134 H C 1.929 177.293 175.328 0.060 0.000 1.064 134 H CA 1.834 57.916 56.048 0.057 0.000 1.330 134 H CB -0.731 29.049 29.762 0.031 0.000 1.395 134 H HN 0.258 nan 8.280 nan 0.000 0.541 135 T N 1.283 115.453 114.554 -0.639 0.000 2.896 135 T HA -0.000 4.350 4.350 -0.001 0.000 0.263 135 T C 2.407 177.030 174.700 -0.129 0.000 1.050 135 T CA 1.032 62.895 62.100 -0.395 0.000 1.140 135 T CB -0.296 68.320 68.868 -0.420 0.000 0.877 135 T HN 0.155 nan 8.240 nan 0.000 0.457 136 V N 1.888 121.743 119.914 -0.097 0.000 2.392 136 V HA -0.187 3.933 4.120 -0.001 0.000 0.249 136 V C 2.646 178.734 176.094 -0.010 0.000 1.059 136 V CA 1.721 63.994 62.300 -0.044 0.000 1.051 136 V CB -0.546 31.243 31.823 -0.057 0.000 0.658 136 V HN 0.254 nan 8.190 nan 0.000 0.455 137 R N 0.413 120.914 120.500 0.000 0.000 2.075 137 R HA -0.036 4.303 4.340 -0.001 0.000 0.226 137 R C 2.433 178.809 176.300 0.126 0.000 1.114 137 R CA 1.816 57.945 56.100 0.048 0.000 0.972 137 R CB -0.830 29.515 30.300 0.075 0.000 0.869 137 R HN 0.458 nan 8.270 nan 0.000 0.437 138 S N 1.008 116.757 115.700 0.082 0.000 2.353 138 S HA -0.110 4.359 4.470 -0.001 0.000 0.222 138 S C 1.576 176.224 174.600 0.081 0.000 1.035 138 S CA 1.401 59.650 58.200 0.082 0.000 1.025 138 S CB -0.286 62.941 63.200 0.044 0.000 0.902 138 S HN 0.333 nan 8.310 nan 0.000 0.440 139 E N 0.502 120.742 120.200 0.067 0.000 2.153 139 E HA -0.061 4.288 4.350 -0.001 0.000 0.194 139 E C 1.679 178.329 176.600 0.085 0.000 0.988 139 E CA 0.575 57.013 56.400 0.063 0.000 0.811 139 E CB -0.388 29.345 29.700 0.054 0.000 0.746 139 E HN 0.540 nan 8.360 nan 0.000 0.466 140 F N 1.554 121.494 119.950 -0.017 0.000 2.051 140 F HA -0.248 4.278 4.527 -0.001 0.000 0.296 140 F C 2.373 178.168 175.800 -0.008 0.000 1.122 140 F CA 1.909 59.897 58.000 -0.020 0.000 1.201 140 F CB -0.513 38.463 39.000 -0.040 0.000 0.978 140 F HN -0.057 nan 8.300 nan 0.000 0.472 141 V N -1.181 118.807 119.914 0.122 0.000 2.469 141 V HA -0.272 3.848 4.120 -0.001 0.000 0.251 141 V C 1.906 177.967 176.094 -0.055 0.000 1.064 141 V CA 2.179 64.493 62.300 0.024 0.000 1.066 141 V CB -1.201 30.692 31.823 0.116 0.000 0.667 141 V HN 0.370 nan 8.190 nan 0.000 0.461 142 K N 0.936 121.317 120.400 -0.031 0.000 2.525 142 K HA 0.303 4.622 4.320 -0.001 0.000 0.192 142 K C 1.564 178.119 176.600 -0.074 0.000 1.029 142 K CA 0.719 56.986 56.287 -0.033 0.000 1.029 142 K CB -0.016 32.483 32.500 -0.002 0.000 0.814 142 K HN 0.810 nan 8.250 nan 0.000 0.503 143 G N 0.408 109.119 108.800 -0.149 0.000 2.176 143 G HA2 -0.213 3.747 3.960 -0.001 0.000 0.232 143 G HA3 -0.213 3.747 3.960 -0.001 0.000 0.232 143 G C 0.388 175.212 174.900 -0.127 0.000 0.986 143 G CA -0.211 44.789 45.100 -0.167 0.000 0.643 143 G HN 0.527 nan 8.290 nan 0.000 0.522 144 G N -0.846 107.906 108.800 -0.081 0.000 2.857 144 G HA2 0.911 4.870 3.960 -0.001 0.000 0.217 144 G HA3 0.911 4.870 3.960 -0.001 0.000 0.217 144 G C 0.187 175.095 174.900 0.013 0.000 1.357 144 G CA -0.206 44.879 45.100 -0.024 0.000 1.033 144 G HN 1.606 nan 8.290 nan 0.000 0.571 145 G N -1.469 107.364 108.800 0.054 0.000 2.655 145 G HA2 0.464 4.424 3.960 -0.001 0.000 0.296 145 G HA3 0.464 4.424 3.960 -0.001 0.000 0.296 145 G C -1.683 173.259 174.900 0.069 0.000 1.485 145 G CA -0.683 44.475 45.100 0.097 0.000 0.869 145 G HN 0.471 nan 8.290 nan 0.000 0.540 146 I N 3.004 123.609 120.570 0.059 0.000 2.395 146 I HA 0.320 4.490 4.170 -0.001 0.000 0.289 146 I C -1.521 174.615 176.117 0.031 0.000 1.023 146 I CA -2.138 59.184 61.300 0.036 0.000 1.350 146 I CB 1.395 39.405 38.000 0.018 0.000 1.409 146 I HN 0.216 nan 8.210 nan 0.000 0.507 147 P HA 0.060 nan 4.420 nan 0.000 0.267 147 P C -1.129 176.179 177.300 0.013 0.000 1.200 147 P CA -0.069 63.041 63.100 0.016 0.000 0.772 147 P CB 0.819 32.523 31.700 0.008 0.000 0.855 148 D N 1.730 122.137 120.400 0.011 0.000 2.340 148 D HA 0.435 5.075 4.640 -0.001 0.000 0.240 148 D C 0.154 176.460 176.300 0.011 0.000 1.001 148 D CA -0.441 53.569 54.000 0.016 0.000 0.888 148 D CB 1.709 42.525 40.800 0.027 0.000 1.310 148 D HN 0.234 nan 8.370 nan 0.000 0.474 149 L N 1.300 122.528 121.223 0.008 0.000 2.343 149 L HA 0.573 4.913 4.340 -0.001 0.000 0.275 149 L C 0.091 176.954 176.870 -0.011 0.000 1.056 149 L CA -0.780 54.058 54.840 -0.002 0.000 0.804 149 L CB 1.673 43.723 42.059 -0.016 0.000 1.203 149 L HN 0.224 nan 8.230 nan 0.000 0.440 150 I N 1.716 122.280 120.570 -0.009 0.000 2.730 150 I HA 0.821 4.991 4.170 -0.001 0.000 0.298 150 I C -1.220 174.891 176.117 -0.011 0.000 1.089 150 I CA -0.358 60.931 61.300 -0.018 0.000 1.041 150 I CB 2.050 40.035 38.000 -0.025 0.000 1.235 150 I HN 0.737 nan 8.210 nan 0.000 0.423 151 A N 6.631 129.455 122.820 0.006 0.000 2.589 151 A HA 0.758 5.078 4.320 -0.001 0.000 0.296 151 A C -1.928 175.813 177.584 0.261 0.000 1.062 151 A CA -0.399 51.694 52.037 0.092 0.000 0.686 151 A CB 1.442 20.443 19.000 0.002 0.000 1.282 151 A HN 0.481 nan 8.150 nan 0.000 0.404 152 I N 1.784 122.514 120.570 0.266 0.000 2.382 152 I HA 0.348 4.518 4.170 -0.001 0.000 0.286 152 I C 0.361 176.593 176.117 0.191 0.000 1.002 152 I CA -0.074 61.363 61.300 0.228 0.000 1.135 152 I CB 1.491 39.543 38.000 0.087 0.000 1.288 152 I HN 0.788 nan 8.210 nan 0.000 0.448 153 Y N 5.121 125.360 120.300 -0.101 0.000 2.343 153 Y HA 0.249 4.799 4.550 -0.001 0.000 0.294 153 Y C 0.742 176.503 175.900 -0.232 0.000 1.122 153 Y CA 0.814 58.667 58.100 -0.412 0.000 1.173 153 Y CB 0.446 38.212 38.460 -1.158 0.000 1.077 153 Y HN 0.604 nan 8.280 nan 0.000 0.542 154 Q N 0.681 120.350 119.800 -0.218 0.000 2.271 154 Q HA 0.222 4.561 4.340 -0.001 0.000 0.268 154 Q C -2.133 173.817 176.000 -0.084 0.000 1.021 154 Q CA -0.681 54.985 55.803 -0.228 0.000 0.802 154 Q CB 1.555 30.186 28.738 -0.178 0.000 1.282 154 Q HN 0.139 nan 8.270 nan 0.000 0.431 155 D N 3.146 123.496 120.400 -0.084 0.000 2.434 155 D HA 0.405 5.044 4.640 -0.001 0.000 0.275 155 D C 0.111 176.389 176.300 -0.036 0.000 1.172 155 D CA -0.004 53.972 54.000 -0.040 0.000 0.916 155 D CB 1.081 41.861 40.800 -0.034 0.000 1.041 155 D HN 0.631 nan 8.370 nan 0.000 0.501 156 A N 1.840 124.646 122.820 -0.023 0.000 1.930 156 A HA -0.066 4.254 4.320 -0.001 0.000 0.215 156 A C 2.034 179.614 177.584 -0.008 0.000 1.176 156 A CA 1.412 53.439 52.037 -0.017 0.000 0.632 156 A CB -0.204 18.792 19.000 -0.007 0.000 0.819 156 A HN 0.490 nan 8.150 nan 0.000 0.445 157 S N -1.922 113.777 115.700 -0.002 0.000 2.470 157 S HA 0.332 4.802 4.470 -0.001 0.000 0.225 157 S C 1.576 176.176 174.600 -0.000 0.000 1.006 157 S CA 1.300 59.502 58.200 0.002 0.000 0.934 157 S CB -0.235 62.970 63.200 0.009 0.000 0.778 157 S HN 1.902 nan 8.310 nan 0.000 0.517 158 G N 1.600 110.397 108.800 -0.004 0.000 2.176 158 G HA2 -0.227 3.733 3.960 -0.001 0.000 0.253 158 G HA3 -0.227 3.733 3.960 -0.001 0.000 0.253 158 G C 0.508 175.407 174.900 -0.002 0.000 0.979 158 G CA 0.307 45.404 45.100 -0.005 0.000 0.641 158 G HN 0.556 nan 8.290 nan 0.000 0.530 159 N N -0.038 118.663 118.700 0.001 0.000 2.171 159 N HA 0.356 5.095 4.740 -0.001 0.000 0.212 159 N C 2.107 177.618 175.510 0.002 0.000 1.184 159 N CA 0.768 53.819 53.050 0.002 0.000 0.888 159 N CB 0.317 38.808 38.487 0.007 0.000 1.038 159 N HN 0.525 nan 8.380 nan 0.000 0.517 160 A N 1.829 124.651 122.820 0.004 0.000 1.958 160 A HA -0.234 4.086 4.320 -0.001 0.000 0.221 160 A C 2.220 179.805 177.584 0.001 0.000 1.178 160 A CA 1.616 53.659 52.037 0.011 0.000 0.642 160 A CB -0.367 18.642 19.000 0.016 0.000 0.816 160 A HN 0.240 nan 8.150 nan 0.000 0.453 161 K N -0.632 119.758 120.400 -0.017 0.000 2.057 161 K HA -0.154 4.165 4.320 -0.001 0.000 0.206 161 K C 1.639 178.191 176.600 -0.079 0.000 1.050 161 K CA 1.443 57.698 56.287 -0.053 0.000 0.935 161 K CB -0.173 32.287 32.500 -0.067 0.000 0.715 161 K HN 0.460 nan 8.250 nan 0.000 0.439 162 N N 0.387 119.057 118.700 -0.051 0.000 2.244 162 N HA -0.119 4.620 4.740 -0.001 0.000 0.183 162 N C 1.748 177.249 175.510 -0.016 0.000 1.016 162 N CA 0.995 54.019 53.050 -0.045 0.000 0.866 162 N CB -0.108 38.367 38.487 -0.019 0.000 0.980 162 N HN 0.020 nan 8.380 nan 0.000 0.430 163 V N 1.529 121.446 119.914 0.005 0.000 2.358 163 V HA -0.134 3.985 4.120 -0.001 0.000 0.246 163 V C 2.448 178.578 176.094 0.060 0.000 1.047 163 V CA 1.654 63.977 62.300 0.039 0.000 1.035 163 V CB -0.885 30.965 31.823 0.044 0.000 0.658 163 V HN 0.255 nan 8.190 nan 0.000 0.452 164 A N -0.175 122.659 122.820 0.023 0.000 1.877 164 A HA -0.155 4.164 4.320 -0.001 0.000 0.216 164 A C 2.226 179.825 177.584 0.025 0.000 1.186 164 A CA 1.750 53.799 52.037 0.020 0.000 0.620 164 A CB -0.556 18.436 19.000 -0.015 0.000 0.822 164 A HN 0.485 nan 8.150 nan 0.000 0.443 165 L N -0.775 120.418 121.223 -0.050 0.000 2.083 165 L HA -0.162 4.177 4.340 -0.001 0.000 0.209 165 L C 2.938 179.812 176.870 0.005 0.000 1.083 165 L CA 1.516 56.307 54.840 -0.081 0.000 0.752 165 L CB -0.381 41.568 42.059 -0.183 0.000 0.899 165 L HN 0.508 nan 8.230 nan 0.000 0.433 166 S N -1.028 114.690 115.700 0.030 0.000 2.368 166 S HA -0.250 4.220 4.470 -0.001 0.000 0.224 166 S C 2.030 176.672 174.600 0.070 0.000 1.029 166 S CA 1.071 59.298 58.200 0.045 0.000 0.988 166 S CB -0.323 62.903 63.200 0.044 0.000 0.838 166 S HN 0.457 nan 8.310 nan 0.000 0.462 167 Y N 1.858 122.150 120.300 -0.013 0.000 2.145 167 Y HA -0.102 4.448 4.550 -0.001 0.000 0.286 167 Y C 2.453 178.337 175.900 -0.027 0.000 1.145 167 Y CA 1.584 59.677 58.100 -0.011 0.000 1.148 167 Y CB -0.737 37.726 38.460 0.005 0.000 0.981 167 Y HN 0.342 nan 8.280 nan 0.000 0.507 168 A N -0.783 122.183 122.820 0.244 0.000 1.908 168 A HA -0.303 4.017 4.320 -0.001 0.000 0.218 168 A C 2.424 180.036 177.584 0.046 0.000 1.181 168 A CA 1.757 53.875 52.037 0.136 0.000 0.627 168 A CB -1.835 17.213 19.000 0.081 0.000 0.818 168 A HN 0.749 nan 8.150 nan 0.000 0.445 169 C N -0.468 118.856 119.300 0.041 0.000 2.425 169 C HA 0.050 4.510 4.460 -0.001 0.000 0.277 169 C C 2.861 177.868 174.990 0.028 0.000 1.280 169 C CA 1.120 60.166 59.018 0.046 0.000 1.744 169 C CB -1.628 26.140 27.740 0.047 0.000 1.989 169 C HN 0.610 nan 8.230 nan 0.000 0.491 170 G N -0.167 108.601 108.800 -0.054 0.000 2.498 170 G HA2 -0.067 3.893 3.960 -0.001 0.000 0.219 170 G HA3 -0.067 3.893 3.960 -0.001 0.000 0.219 170 G C 1.327 176.081 174.900 -0.243 0.000 1.119 170 G CA 1.451 46.468 45.100 -0.139 0.000 0.766 170 G HN 0.951 nan 8.290 nan 0.000 0.552 171 V N -3.537 116.236 119.914 -0.235 0.000 3.376 171 V HA 0.643 4.763 4.120 -0.001 0.000 0.313 171 V C 1.476 177.510 176.094 -0.100 0.000 1.393 171 V CA 0.414 62.509 62.300 -0.342 0.000 1.125 171 V CB -0.285 31.310 31.823 -0.381 0.000 1.037 171 V HN 0.892 nan 8.190 nan 0.000 0.440 172 G N 0.057 108.933 108.800 0.127 0.000 2.176 172 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.232 172 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.232 172 G C 1.045 176.019 174.900 0.123 0.000 0.986 172 G CA 0.172 45.422 45.100 0.249 0.000 0.643 172 G HN 1.166 nan 8.290 nan 0.000 0.522 173 G N 0.718 109.559 108.800 0.069 0.000 2.432 173 G HA2 0.188 4.147 3.960 -0.001 0.000 0.219 173 G HA3 0.188 4.147 3.960 -0.001 0.000 0.219 173 G C 1.761 176.698 174.900 0.061 0.000 1.135 173 G CA 1.800 46.931 45.100 0.051 0.000 0.767 173 G HN 1.475 nan 8.290 nan 0.000 0.550 174 G N 0.403 109.252 108.800 0.081 0.000 2.470 174 G HA2 -0.132 3.828 3.960 -0.001 0.000 0.220 174 G HA3 -0.132 3.828 3.960 -0.001 0.000 0.220 174 G C 1.888 176.889 174.900 0.168 0.000 1.121 174 G CA 0.520 45.688 45.100 0.113 0.000 0.766 174 G HN 0.469 nan 8.290 nan 0.000 0.553 175 R N -0.525 120.053 120.500 0.130 0.000 2.148 175 R HA 0.055 4.394 4.340 -0.001 0.000 0.223 175 R C 2.047 178.439 176.300 0.153 0.000 1.088 175 R CA 1.495 57.668 56.100 0.120 0.000 0.985 175 R CB -0.044 30.297 30.300 0.067 0.000 0.880 175 R HN 0.273 nan 8.270 nan 0.000 0.451 176 T N -1.601 113.043 114.554 0.150 0.000 3.058 176 T HA 0.269 4.618 4.350 -0.001 0.000 0.247 176 T C 0.307 175.102 174.700 0.157 0.000 0.987 176 T CA 0.639 62.830 62.100 0.152 0.000 1.062 176 T CB 1.487 70.404 68.868 0.083 0.000 1.048 176 T HN 0.416 nan 8.240 nan 0.000 0.468 177 G N 0.972 109.778 108.800 0.011 0.000 2.238 177 G HA2 0.371 4.330 3.960 -0.001 0.000 0.276 177 G HA3 0.371 4.330 3.960 -0.001 0.000 0.276 177 G C -1.716 173.100 174.900 -0.139 0.000 1.744 177 G CA -1.010 43.956 45.100 -0.222 0.000 0.912 177 G HN 0.255 nan 8.290 nan 0.000 0.744 178 I N 2.965 123.436 120.570 -0.166 0.000 2.354 178 I HA 0.417 4.587 4.170 -0.001 0.000 0.286 178 I C 0.131 176.275 176.117 0.044 0.000 1.007 178 I CA -0.719 60.572 61.300 -0.015 0.000 1.167 178 I CB 1.487 39.512 38.000 0.042 0.000 1.320 178 I HN 0.284 nan 8.210 nan 0.000 0.458 179 I N 5.723 126.310 120.570 0.029 0.000 2.353 179 I HA 0.242 4.412 4.170 -0.001 0.000 0.293 179 I C 0.378 176.546 176.117 0.084 0.000 0.992 179 I CA -0.449 60.876 61.300 0.042 0.000 1.268 179 I CB 1.473 39.473 38.000 0.000 0.000 1.387 179 I HN 0.610 nan 8.210 nan 0.000 0.478 180 E N 4.841 125.123 120.200 0.136 0.000 2.283 180 E HA 0.409 4.759 4.350 -0.001 0.000 0.278 180 E C -0.618 176.022 176.600 0.066 0.000 1.027 180 E CA -0.098 56.381 56.400 0.133 0.000 0.843 180 E CB 1.390 31.237 29.700 0.245 0.000 1.062 180 E HN 0.662 nan 8.360 nan 0.000 0.401 181 T N 1.556 116.136 114.554 0.043 0.000 2.612 181 T HA 0.469 4.818 4.350 -0.001 0.000 0.296 181 T C -1.152 173.566 174.700 0.030 0.000 1.148 181 T CA 0.016 62.128 62.100 0.020 0.000 1.077 181 T CB 1.081 69.943 68.868 -0.010 0.000 1.591 181 T HN 0.649 nan 8.240 nan 0.000 0.479 182 T N -0.793 113.770 114.554 0.015 0.000 2.916 182 T HA 0.612 4.962 4.350 -0.001 0.000 0.292 182 T C 0.421 175.135 174.700 0.023 0.000 1.064 182 T CA -0.602 61.539 62.100 0.068 0.000 1.011 182 T CB 0.990 69.896 68.868 0.064 0.000 1.152 182 T HN 0.325 nan 8.240 nan 0.000 0.510 183 F N 0.782 120.679 119.950 -0.089 0.000 2.171 183 F HA 0.094 4.621 4.527 -0.001 0.000 0.300 183 F C 2.601 178.140 175.800 -0.436 0.000 1.090 183 F CA 1.542 59.414 58.000 -0.213 0.000 1.293 183 F CB -0.228 38.664 39.000 -0.180 0.000 1.013 183 F HN 0.684 nan 8.300 nan 0.000 0.486 184 K N 0.369 120.636 120.400 -0.221 0.000 1.991 184 K HA -0.215 4.105 4.320 -0.001 0.000 0.212 184 K C 1.687 178.117 176.600 -0.283 0.000 1.049 184 K CA 2.233 58.239 56.287 -0.468 0.000 0.932 184 K CB -0.326 32.137 32.500 -0.061 0.000 0.717 184 K HN 0.079 nan 8.250 nan 0.000 0.441 185 D N 0.524 120.850 120.400 -0.124 0.000 2.144 185 D HA -0.167 4.473 4.640 -0.001 0.000 0.199 185 D C 1.892 178.148 176.300 -0.073 0.000 0.984 185 D CA 0.872 54.829 54.000 -0.071 0.000 0.834 185 D CB -0.137 40.641 40.800 -0.036 0.000 0.955 185 D HN 0.317 nan 8.370 nan 0.000 0.465 186 E N 0.417 120.550 120.200 -0.113 0.000 2.051 186 E HA -0.144 4.206 4.350 -0.001 0.000 0.192 186 E C 1.742 178.314 176.600 -0.047 0.000 0.991 186 E CA 1.249 57.596 56.400 -0.089 0.000 0.799 186 E CB -0.144 29.454 29.700 -0.170 0.000 0.748 186 E HN 0.182 nan 8.360 nan 0.000 0.449 187 T N 1.395 115.850 114.554 -0.166 0.000 2.674 187 T HA -0.152 4.198 4.350 -0.001 0.000 0.265 187 T C 1.791 176.566 174.700 0.126 0.000 1.039 187 T CA 1.780 63.828 62.100 -0.088 0.000 1.150 187 T CB -0.260 68.424 68.868 -0.307 0.000 0.864 187 T HN 0.313 nan 8.240 nan 0.000 0.427 188 E N 0.187 120.426 120.200 0.065 0.000 2.072 188 E HA -0.106 4.243 4.350 -0.001 0.000 0.191 188 E C 2.470 179.159 176.600 0.149 0.000 0.985 188 E CA 1.278 57.770 56.400 0.153 0.000 0.801 188 E CB -0.221 29.550 29.700 0.118 0.000 0.750 188 E HN 0.324 nan 8.360 nan 0.000 0.452 189 T N 0.480 115.093 114.554 0.097 0.000 2.857 189 T HA -0.161 4.189 4.350 -0.001 0.000 0.266 189 T C 1.658 176.447 174.700 0.149 0.000 1.048 189 T CA 1.444 63.616 62.100 0.119 0.000 1.139 189 T CB -0.215 68.688 68.868 0.058 0.000 0.874 189 T HN 0.067 nan 8.240 nan 0.000 0.455 190 D N 0.593 121.070 120.400 0.128 0.000 2.097 190 D HA -0.046 4.594 4.640 -0.001 0.000 0.195 190 D C 2.202 178.537 176.300 0.059 0.000 0.989 190 D CA 1.044 55.102 54.000 0.097 0.000 0.827 190 D CB -0.390 40.511 40.800 0.168 0.000 0.966 190 D HN 0.425 nan 8.370 nan 0.000 0.456 191 L N -0.482 120.814 121.223 0.121 0.000 2.046 191 L HA -0.125 4.215 4.340 -0.001 0.000 0.208 191 L C 2.527 179.361 176.870 -0.060 0.000 1.077 191 L CA 0.894 55.739 54.840 0.009 0.000 0.747 191 L CB -0.547 41.566 42.059 0.091 0.000 0.896 191 L HN 0.043 nan 8.230 nan 0.000 0.432 192 F N 0.941 120.848 119.950 -0.071 0.000 2.102 192 F HA -0.101 4.425 4.527 -0.001 0.000 0.298 192 F C 2.256 178.008 175.800 -0.080 0.000 1.105 192 F CA 1.511 59.463 58.000 -0.080 0.000 1.239 192 F CB -0.684 38.295 39.000 -0.035 0.000 0.991 192 F HN -0.026 nan 8.300 nan 0.000 0.474 193 G N 0.506 109.298 108.800 -0.012 0.000 2.491 193 G HA2 -0.344 3.616 3.960 -0.001 0.000 0.218 193 G HA3 -0.344 3.616 3.960 -0.001 0.000 0.218 193 G C 1.498 176.267 174.900 -0.220 0.000 1.180 193 G CA 1.047 46.085 45.100 -0.104 0.000 0.774 193 G HN 0.603 nan 8.290 nan 0.000 0.562 194 E N 0.053 120.142 120.200 -0.186 0.000 2.150 194 E HA -0.151 4.199 4.350 -0.001 0.000 0.193 194 E C 2.273 178.719 176.600 -0.256 0.000 0.985 194 E CA 1.137 57.418 56.400 -0.199 0.000 0.814 194 E CB -0.369 29.220 29.700 -0.185 0.000 0.752 194 E HN 0.582 nan 8.360 nan 0.000 0.466 195 Q N 0.655 120.256 119.800 -0.332 0.000 1.994 195 Q HA -0.008 4.332 4.340 -0.001 0.000 0.198 195 Q C 2.324 178.101 176.000 -0.372 0.000 0.976 195 Q CA 1.517 57.111 55.803 -0.349 0.000 0.828 195 Q CB -0.123 28.379 28.738 -0.393 0.000 0.894 195 Q HN 0.420 nan 8.270 nan 0.000 0.432 196 A N -0.345 122.125 122.820 -0.582 0.000 1.968 196 A HA -0.038 4.282 4.320 -0.001 0.000 0.217 196 A C 1.892 179.264 177.584 -0.353 0.000 1.169 196 A CA 1.183 52.884 52.037 -0.560 0.000 0.638 196 A CB 0.076 18.430 19.000 -1.077 0.000 0.812 196 A HN 0.204 nan 8.150 nan 0.000 0.446 197 V N -1.560 118.160 119.914 -0.324 0.000 3.097 197 V HA 0.071 4.191 4.120 -0.001 0.000 0.223 197 V C 2.082 178.092 176.094 -0.139 0.000 1.199 197 V CA 0.452 62.643 62.300 -0.180 0.000 1.260 197 V CB -0.958 30.791 31.823 -0.123 0.000 1.155 197 V HN 0.313 nan 8.190 nan 0.000 0.509 198 L N 0.439 121.582 121.223 -0.132 0.000 1.997 198 L HA -0.230 4.110 4.340 -0.001 0.000 0.216 198 L C 2.220 179.023 176.870 -0.113 0.000 1.074 198 L CA 2.557 57.334 54.840 -0.104 0.000 0.763 198 L CB -1.060 40.940 42.059 -0.098 0.000 0.890 198 L HN 0.512 nan 8.230 nan 0.000 0.434 199 C N -2.838 116.379 119.300 -0.139 0.000 2.370 199 C HA 0.366 4.825 4.460 -0.001 0.000 0.348 199 C C 2.677 177.582 174.990 -0.141 0.000 1.477 199 C CA -0.249 58.688 59.018 -0.134 0.000 2.302 199 C CB -0.897 26.758 27.740 -0.142 0.000 2.220 199 C HN 0.574 nan 8.230 nan 0.000 0.625 200 G N 1.242 109.942 108.800 -0.166 0.000 2.511 200 G HA2 0.027 3.987 3.960 -0.001 0.000 0.216 200 G HA3 0.027 3.987 3.960 -0.001 0.000 0.216 200 G C 1.763 176.582 174.900 -0.136 0.000 1.218 200 G CA 1.449 46.453 45.100 -0.160 0.000 0.788 200 G HN 0.586 nan 8.290 nan 0.000 0.560 201 G N -0.284 108.429 108.800 -0.146 0.000 2.459 201 G HA2 -0.306 3.653 3.960 -0.001 0.000 0.217 201 G HA3 -0.306 3.653 3.960 -0.001 0.000 0.217 201 G C 2.004 176.850 174.900 -0.091 0.000 1.183 201 G CA 1.496 46.528 45.100 -0.114 0.000 0.776 201 G HN 0.547 nan 8.290 nan 0.000 0.552 202 C N -0.092 119.151 119.300 -0.095 0.000 2.432 202 C HA -0.006 4.454 4.460 -0.001 0.000 0.277 202 C C 3.117 178.057 174.990 -0.084 0.000 1.249 202 C CA 1.242 60.211 59.018 -0.081 0.000 1.725 202 C CB -0.987 26.705 27.740 -0.080 0.000 2.028 202 C HN 0.245 nan 8.230 nan 0.000 0.477 203 V N 0.502 120.358 119.914 -0.097 0.000 2.343 203 V HA -0.150 3.970 4.120 -0.001 0.000 0.247 203 V C 2.502 178.536 176.094 -0.100 0.000 1.051 203 V CA 2.404 64.640 62.300 -0.107 0.000 1.036 203 V CB -0.818 30.935 31.823 -0.116 0.000 0.654 203 V HN 0.556 nan 8.190 nan 0.000 0.451 204 E N 0.044 120.193 120.200 -0.085 0.000 2.106 204 E HA -0.185 4.165 4.350 -0.001 0.000 0.192 204 E C 1.902 178.479 176.600 -0.038 0.000 0.984 204 E CA 0.918 57.282 56.400 -0.060 0.000 0.806 204 E CB -0.333 29.333 29.700 -0.056 0.000 0.750 204 E HN 0.438 nan 8.360 nan 0.000 0.458 205 L N -0.502 120.695 121.223 -0.043 0.000 2.017 205 L HA -0.128 4.211 4.340 -0.001 0.000 0.208 205 L C 2.157 179.017 176.870 -0.016 0.000 1.073 205 L CA 1.390 56.214 54.840 -0.026 0.000 0.745 205 L CB -0.543 41.495 42.059 -0.034 0.000 0.894 205 L HN 0.058 nan 8.230 nan 0.000 0.432 206 V N -0.314 119.577 119.914 -0.038 0.000 2.295 206 V HA -0.316 3.804 4.120 -0.001 0.000 0.246 206 V C 2.583 178.677 176.094 0.002 0.000 1.049 206 V CA 2.138 64.417 62.300 -0.035 0.000 1.024 206 V CB -0.632 31.138 31.823 -0.087 0.000 0.648 206 V HN 0.451 nan 8.190 nan 0.000 0.447 207 K N 0.157 120.528 120.400 -0.047 0.000 2.057 207 K HA -0.126 4.194 4.320 -0.001 0.000 0.207 207 K C 2.297 178.976 176.600 0.132 0.000 1.049 207 K CA 1.506 57.774 56.287 -0.032 0.000 0.931 207 K CB -0.445 31.974 32.500 -0.134 0.000 0.714 207 K HN 0.474 nan 8.250 nan 0.000 0.440 208 A N 1.038 123.908 122.820 0.084 0.000 1.933 208 A HA -0.083 4.236 4.320 -0.001 0.000 0.218 208 A C 2.386 180.032 177.584 0.103 0.000 1.175 208 A CA 1.900 53.994 52.037 0.095 0.000 0.628 208 A CB -1.115 17.915 19.000 0.051 0.000 0.814 208 A HN 0.435 nan 8.150 nan 0.000 0.444 209 G N -1.299 107.554 108.800 0.090 0.000 2.404 209 G HA2 -0.190 3.770 3.960 -0.001 0.000 0.215 209 G HA3 -0.190 3.770 3.960 -0.001 0.000 0.215 209 G C 1.470 176.435 174.900 0.110 0.000 1.174 209 G CA 1.071 46.215 45.100 0.073 0.000 0.780 209 G HN 0.474 nan 8.290 nan 0.000 0.537 210 F N 1.666 121.637 119.950 0.035 0.000 2.069 210 F HA -0.064 4.463 4.527 -0.001 0.000 0.298 210 F C 2.759 178.625 175.800 0.109 0.000 1.113 210 F CA 2.231 60.276 58.000 0.075 0.000 1.214 210 F CB -0.157 38.903 39.000 0.099 0.000 0.978 210 F HN 0.255 nan 8.300 nan 0.000 0.474 211 E N -0.641 119.752 120.200 0.322 0.000 2.085 211 E HA -0.202 4.147 4.350 -0.001 0.000 0.194 211 E C 2.097 178.730 176.600 0.054 0.000 0.994 211 E CA 1.865 58.383 56.400 0.196 0.000 0.801 211 E CB -0.461 29.384 29.700 0.241 0.000 0.743 211 E HN 0.393 nan 8.360 nan 0.000 0.453 212 T N 1.586 116.175 114.554 0.058 0.000 2.720 212 T HA -0.153 4.196 4.350 -0.001 0.000 0.268 212 T C 1.923 176.645 174.700 0.037 0.000 1.037 212 T CA 0.923 63.048 62.100 0.042 0.000 1.144 212 T CB -0.170 68.722 68.868 0.039 0.000 0.864 212 T HN 0.092 nan 8.240 nan 0.000 0.444 213 L N 0.417 121.635 121.223 -0.009 0.000 2.044 213 L HA -0.046 4.294 4.340 -0.001 0.000 0.205 213 L C 2.695 179.611 176.870 0.076 0.000 1.075 213 L CA 0.901 55.771 54.840 0.050 0.000 0.747 213 L CB -0.614 41.384 42.059 -0.102 0.000 0.903 213 L HN 0.137 nan 8.230 nan 0.000 0.435 214 V N -0.102 119.726 119.914 -0.144 0.000 2.407 214 V HA -0.265 3.854 4.120 -0.001 0.000 0.248 214 V C 2.262 178.326 176.094 -0.050 0.000 1.055 214 V CA 1.694 63.910 62.300 -0.141 0.000 1.049 214 V CB -0.463 31.198 31.823 -0.270 0.000 0.662 214 V HN 0.445 nan 8.190 nan 0.000 0.455 215 E N 0.036 120.222 120.200 -0.023 0.000 2.268 215 E HA -0.089 4.261 4.350 -0.001 0.000 0.195 215 E C 2.030 178.623 176.600 -0.011 0.000 0.995 215 E CA 1.008 57.404 56.400 -0.007 0.000 0.836 215 E CB -0.192 29.516 29.700 0.013 0.000 0.763 215 E HN 0.605 nan 8.360 nan 0.000 0.491 216 A N -0.243 122.584 122.820 0.012 0.000 2.251 216 A HA 0.300 4.620 4.320 -0.001 0.000 0.209 216 A C 1.625 179.096 177.584 -0.188 0.000 1.187 216 A CA 0.775 52.800 52.037 -0.021 0.000 0.823 216 A CB 0.017 19.086 19.000 0.115 0.000 0.846 216 A HN 0.319 nan 8.150 nan 0.000 0.486 217 G N -2.402 106.300 108.800 -0.162 0.000 2.179 217 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.220 217 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.220 217 G C -0.014 174.721 174.900 -0.275 0.000 0.990 217 G CA 0.025 44.984 45.100 -0.236 0.000 0.646 217 G HN 0.376 nan 8.290 nan 0.000 0.517 218 Y N 1.291 121.558 120.300 -0.056 0.000 2.326 218 Y HA 0.577 5.127 4.550 -0.001 0.000 0.333 218 Y C 1.156 177.020 175.900 -0.061 0.000 1.240 218 Y CA 0.023 58.093 58.100 -0.050 0.000 1.365 218 Y CB 0.774 39.201 38.460 -0.054 0.000 1.289 218 Y HN 0.439 nan 8.280 nan 0.000 0.548 219 A N 4.740 127.641 122.820 0.134 0.000 2.498 219 A HA 0.135 4.454 4.320 -0.001 0.000 0.239 219 A C -1.334 176.286 177.584 0.059 0.000 1.068 219 A CA -1.127 50.957 52.037 0.078 0.000 0.766 219 A CB -0.213 18.842 19.000 0.092 0.000 1.003 219 A HN 0.656 nan 8.150 nan 0.000 0.497 220 P HA -0.240 nan 4.420 nan 0.000 0.216 220 P C 1.066 178.492 177.300 0.210 0.000 1.150 220 P CA 1.694 64.854 63.100 0.100 0.000 0.837 220 P CB 0.075 31.891 31.700 0.192 0.000 0.786 221 E N -0.225 120.070 120.200 0.158 0.000 2.106 221 E HA -0.143 4.206 4.350 -0.001 0.000 0.192 221 E C 1.867 178.640 176.600 0.289 0.000 0.984 221 E CA 1.162 57.659 56.400 0.162 0.000 0.806 221 E CB -0.975 28.811 29.700 0.144 0.000 0.750 221 E HN 0.171 nan 8.360 nan 0.000 0.458 222 M N 1.198 120.952 119.600 0.256 0.000 2.132 222 M HA 0.039 4.519 4.480 -0.001 0.000 0.263 222 M C 2.525 178.950 176.300 0.208 0.000 1.065 222 M CA 1.537 56.994 55.300 0.261 0.000 1.122 222 M CB -1.245 31.446 32.600 0.152 0.000 1.365 222 M HN 0.252 nan 8.290 nan 0.000 0.411 223 A N -0.703 122.183 122.820 0.112 0.000 1.902 223 A HA -0.231 4.089 4.320 -0.001 0.000 0.217 223 A C 2.179 179.935 177.584 0.287 0.000 1.181 223 A CA 1.533 53.591 52.037 0.035 0.000 0.623 223 A CB -1.215 17.524 19.000 -0.435 0.000 0.818 223 A HN 0.513 nan 8.150 nan 0.000 0.443 224 Y N -0.794 119.693 120.300 0.311 0.000 2.145 224 Y HA -0.236 4.314 4.550 -0.001 0.000 0.286 224 Y C 2.027 177.981 175.900 0.090 0.000 1.145 224 Y CA 2.086 60.308 58.100 0.203 0.000 1.148 224 Y CB -0.434 38.020 38.460 -0.010 0.000 0.981 224 Y HN 0.305 nan 8.280 nan 0.000 0.507 225 F N 0.467 120.546 119.950 0.216 0.000 2.102 225 F HA -0.217 4.309 4.527 -0.001 0.000 0.298 225 F C 2.286 178.121 175.800 0.060 0.000 1.105 225 F CA 1.442 59.525 58.000 0.137 0.000 1.239 225 F CB -0.158 38.920 39.000 0.130 0.000 0.991 225 F HN 0.050 nan 8.300 nan 0.000 0.474 226 E N -1.143 119.202 120.200 0.241 0.000 2.358 226 E HA -0.068 4.282 4.350 -0.001 0.000 0.195 226 E C 1.780 178.409 176.600 0.047 0.000 1.010 226 E CA 0.621 57.087 56.400 0.110 0.000 0.856 226 E CB -0.399 29.332 29.700 0.052 0.000 0.795 226 E HN 0.398 nan 8.360 nan 0.000 0.504 227 C N -0.507 118.815 119.300 0.036 0.000 3.188 227 C HA 0.261 4.721 4.460 -0.001 0.000 0.315 227 C C 1.880 176.826 174.990 -0.075 0.000 1.285 227 C CA -0.345 58.678 59.018 0.009 0.000 1.729 227 C CB 0.008 27.804 27.740 0.094 0.000 2.257 227 C HN 0.286 nan 8.230 nan 0.000 0.645 228 L N -0.758 120.347 121.223 -0.198 0.000 2.678 228 L HA 0.386 4.725 4.340 -0.001 0.000 0.187 228 L C 2.083 178.801 176.870 -0.253 0.000 1.073 228 L CA 1.397 56.054 54.840 -0.305 0.000 0.883 228 L CB -1.091 40.636 42.059 -0.552 0.000 1.501 228 L HN 0.230 nan 8.230 nan 0.000 0.488 229 H N 0.830 119.635 119.070 -0.441 0.000 2.319 229 H HA -0.129 4.427 4.556 -0.001 0.000 0.297 229 H C 1.502 176.851 175.328 0.036 0.000 1.097 229 H CA 2.590 58.568 56.048 -0.115 0.000 1.285 229 H CB 0.246 30.067 29.762 0.098 0.000 1.368 229 H HN 0.509 nan 8.280 nan 0.000 0.495 230 E N -0.490 119.769 120.200 0.097 0.000 2.511 230 E HA -0.051 4.299 4.350 -0.001 0.000 0.196 230 E C 1.726 178.315 176.600 -0.019 0.000 1.066 230 E CA 0.169 56.597 56.400 0.047 0.000 0.871 230 E CB 0.115 29.876 29.700 0.102 0.000 0.863 230 E HN 0.354 nan 8.360 nan 0.000 0.520 231 L N 1.536 122.729 121.223 -0.050 0.000 2.141 231 L HA -0.135 4.205 4.340 -0.001 0.000 0.209 231 L C 2.117 178.955 176.870 -0.054 0.000 1.094 231 L CA 1.716 56.525 54.840 -0.051 0.000 0.763 231 L CB -0.209 41.810 42.059 -0.066 0.000 0.908 231 L HN -0.103 nan 8.230 nan 0.000 0.437 232 K N -0.687 119.666 120.400 -0.078 0.000 2.044 232 K HA -0.250 4.070 4.320 -0.001 0.000 0.210 232 K C 2.144 178.715 176.600 -0.048 0.000 1.049 232 K CA 2.025 58.269 56.287 -0.073 0.000 0.927 232 K CB -0.388 32.054 32.500 -0.097 0.000 0.713 232 K HN 0.333 nan 8.250 nan 0.000 0.443 233 L N 1.530 122.727 121.223 -0.042 0.000 2.012 233 L HA -0.214 4.126 4.340 -0.001 0.000 0.210 233 L C 2.055 178.922 176.870 -0.005 0.000 1.073 233 L CA 1.606 56.434 54.840 -0.020 0.000 0.748 233 L CB -0.467 41.584 42.059 -0.013 0.000 0.891 233 L HN 0.209 nan 8.230 nan 0.000 0.431 234 I N -0.943 119.623 120.570 -0.008 0.000 2.179 234 I HA -0.238 3.932 4.170 -0.001 0.000 0.242 234 I C 2.597 178.723 176.117 0.015 0.000 1.088 234 I CA 1.367 62.668 61.300 0.002 0.000 1.357 234 I CB -1.480 36.516 38.000 -0.007 0.000 1.051 234 I HN 0.132 nan 8.210 nan 0.000 0.409 235 V N 1.156 121.072 119.914 0.004 0.000 2.343 235 V HA -0.256 3.864 4.120 -0.001 0.000 0.247 235 V C 2.204 178.327 176.094 0.049 0.000 1.051 235 V CA 1.849 64.161 62.300 0.019 0.000 1.036 235 V CB -0.693 31.123 31.823 -0.011 0.000 0.654 235 V HN 0.311 nan 8.190 nan 0.000 0.451 236 D N 0.032 120.445 120.400 0.021 0.000 2.144 236 D HA -0.118 4.522 4.640 -0.001 0.000 0.199 236 D C 2.128 178.493 176.300 0.107 0.000 0.984 236 D CA 1.124 55.150 54.000 0.044 0.000 0.834 236 D CB -0.229 40.573 40.800 0.002 0.000 0.955 236 D HN 0.332 nan 8.370 nan 0.000 0.465 237 L N -0.106 121.159 121.223 0.069 0.000 2.046 237 L HA -0.133 4.206 4.340 -0.001 0.000 0.208 237 L C 2.550 179.468 176.870 0.079 0.000 1.077 237 L CA 0.882 55.762 54.840 0.067 0.000 0.747 237 L CB -0.244 41.842 42.059 0.046 0.000 0.896 237 L HN 0.042 nan 8.230 nan 0.000 0.432 238 M N -1.845 117.806 119.600 0.084 0.000 2.132 238 M HA -0.250 4.229 4.480 -0.001 0.000 0.263 238 M C 2.386 178.744 176.300 0.096 0.000 1.065 238 M CA 1.810 57.156 55.300 0.078 0.000 1.122 238 M CB -0.554 32.088 32.600 0.070 0.000 1.365 238 M HN 0.178 nan 8.290 nan 0.000 0.411 239 Y N 1.421 121.723 120.300 0.003 0.000 2.207 239 Y HA -0.251 4.299 4.550 -0.001 0.000 0.287 239 Y C 1.892 177.794 175.900 0.003 0.000 1.156 239 Y CA 1.938 60.039 58.100 0.002 0.000 1.182 239 Y CB -0.043 38.417 38.460 -0.000 0.000 0.979 239 Y HN 0.274 nan 8.280 nan 0.000 0.521 240 E N -1.486 118.780 120.200 0.110 0.000 2.190 240 E HA 0.087 4.437 4.350 -0.001 0.000 0.191 240 E C 1.676 178.259 176.600 -0.028 0.000 0.978 240 E CA 0.756 57.169 56.400 0.022 0.000 0.839 240 E CB 0.102 29.865 29.700 0.105 0.000 0.787 240 E HN 0.478 nan 8.360 nan 0.000 0.473 241 G N -0.025 108.773 108.800 -0.005 0.000 3.815 241 G HA2 0.444 4.404 3.960 -0.001 0.000 0.265 241 G HA3 0.444 4.404 3.960 -0.001 0.000 0.265 241 G C 0.383 175.277 174.900 -0.010 0.000 1.026 241 G CA 0.043 45.134 45.100 -0.015 0.000 0.868 241 G HN 0.430 nan 8.290 nan 0.000 0.476 242 G N -0.040 108.759 108.800 -0.001 0.000 2.757 242 G HA2 -0.190 3.769 3.960 -0.001 0.000 0.638 242 G HA3 -0.190 3.769 3.960 -0.001 0.000 0.638 242 G C 0.839 175.761 174.900 0.038 0.000 1.344 242 G CA -0.283 44.823 45.100 0.010 0.000 0.855 242 G HN 0.332 nan 8.290 nan 0.000 0.537 243 I N 0.805 121.404 120.570 0.048 0.000 2.163 243 I HA -0.133 4.037 4.170 -0.001 0.000 0.240 243 I C 3.250 179.432 176.117 0.109 0.000 1.081 243 I CA 2.157 63.501 61.300 0.073 0.000 1.353 243 I CB -0.736 37.310 38.000 0.077 0.000 1.054 243 I HN 0.797 nan 8.210 nan 0.000 0.407 244 A N 1.078 123.964 122.820 0.110 0.000 1.908 244 A HA -0.304 4.016 4.320 -0.001 0.000 0.218 244 A C 2.057 179.762 177.584 0.203 0.000 1.181 244 A CA 2.558 54.700 52.037 0.175 0.000 0.627 244 A CB -1.026 18.032 19.000 0.096 0.000 0.818 244 A HN 0.530 nan 8.150 nan 0.000 0.445 245 N N -0.798 117.950 118.700 0.081 0.000 2.120 245 N HA -0.177 4.562 4.740 -0.001 0.000 0.188 245 N C 1.793 177.376 175.510 0.121 0.000 1.024 245 N CA 1.970 55.057 53.050 0.061 0.000 0.852 245 N CB -0.292 38.202 38.487 0.011 0.000 1.003 245 N HN 0.394 nan 8.380 nan 0.000 0.424 246 M N 0.508 120.168 119.600 0.100 0.000 2.117 246 M HA -0.097 4.382 4.480 -0.001 0.000 0.262 246 M C 0.921 177.278 176.300 0.094 0.000 1.065 246 M CA 1.592 56.941 55.300 0.083 0.000 1.114 246 M CB -0.910 31.726 32.600 0.061 0.000 1.361 246 M HN 0.208 nan 8.290 nan 0.000 0.408 247 N N -0.315 118.460 118.700 0.126 0.000 2.309 247 N HA -0.147 4.592 4.740 -0.001 0.000 0.182 247 N C 1.411 176.961 175.510 0.066 0.000 1.018 247 N CA 1.158 54.256 53.050 0.080 0.000 0.876 247 N CB -0.491 38.063 38.487 0.113 0.000 0.972 247 N HN 0.455 nan 8.380 nan 0.000 0.434 248 Y N 0.761 121.077 120.300 0.027 0.000 2.457 248 Y HA 0.078 4.627 4.550 -0.001 0.000 0.292 248 Y C 2.333 178.240 175.900 0.012 0.000 1.125 248 Y CA 0.585 58.700 58.100 0.024 0.000 1.254 248 Y CB 0.170 38.645 38.460 0.026 0.000 1.012 248 Y HN 0.001 nan 8.280 nan 0.000 0.555 249 S N 0.088 115.871 115.700 0.139 0.000 2.446 249 S HA 0.081 4.550 4.470 -0.001 0.000 0.225 249 S C 0.919 175.537 174.600 0.030 0.000 1.016 249 S CA 0.278 58.524 58.200 0.075 0.000 0.943 249 S CB -0.456 62.782 63.200 0.063 0.000 0.786 249 S HN 0.379 nan 8.310 nan 0.000 0.508 250 I N 0.569 121.145 120.570 0.010 0.000 3.110 250 I HA 0.469 4.639 4.170 -0.001 0.000 0.314 250 I C 0.539 176.635 176.117 -0.033 0.000 1.020 250 I CA -1.074 60.216 61.300 -0.016 0.000 1.169 250 I CB 0.597 38.579 38.000 -0.030 0.000 1.437 250 I HN 0.061 nan 8.210 nan 0.000 0.595 251 S N 1.860 117.539 115.700 -0.035 0.000 2.584 251 S HA 0.119 4.588 4.470 -0.001 0.000 0.270 251 S C 0.688 175.256 174.600 -0.054 0.000 1.346 251 S CA -0.445 57.732 58.200 -0.039 0.000 1.018 251 S CB 0.679 63.861 63.200 -0.030 0.000 0.899 251 S HN 0.755 nan 8.310 nan 0.000 0.542 252 N N 1.741 120.409 118.700 -0.052 0.000 2.309 252 N HA -0.114 4.626 4.740 -0.001 0.000 0.182 252 N C 1.402 176.902 175.510 -0.017 0.000 1.018 252 N CA 0.808 53.828 53.050 -0.051 0.000 0.876 252 N CB -0.844 37.612 38.487 -0.052 0.000 0.972 252 N HN 0.691 nan 8.380 nan 0.000 0.434 253 N N 1.298 119.991 118.700 -0.013 0.000 2.106 253 N HA -0.037 4.703 4.740 -0.001 0.000 0.188 253 N C 1.531 177.048 175.510 0.012 0.000 1.029 253 N CA 1.327 54.390 53.050 0.021 0.000 0.848 253 N CB -0.230 38.260 38.487 0.004 0.000 1.007 253 N HN 0.198 nan 8.380 nan 0.000 0.423 254 A N 0.791 123.590 122.820 -0.034 0.000 1.902 254 A HA -0.140 4.180 4.320 -0.001 0.000 0.217 254 A C 2.152 179.651 177.584 -0.141 0.000 1.181 254 A CA 1.632 53.628 52.037 -0.068 0.000 0.623 254 A CB -0.697 18.266 19.000 -0.062 0.000 0.818 254 A HN 0.551 nan 8.150 nan 0.000 0.443 255 E N -1.596 118.498 120.200 -0.176 0.000 2.077 255 E HA -0.246 4.103 4.350 -0.001 0.000 0.193 255 E C 1.865 178.128 176.600 -0.561 0.000 0.989 255 E CA 1.515 57.684 56.400 -0.384 0.000 0.800 255 E CB -0.327 29.194 29.700 -0.298 0.000 0.746 255 E HN 0.686 nan 8.360 nan 0.000 0.452 256 Y N 0.651 120.758 120.300 -0.322 0.000 2.181 256 Y HA -0.068 4.482 4.550 -0.001 0.000 0.288 256 Y C 2.139 177.966 175.900 -0.123 0.000 1.146 256 Y CA 1.944 59.949 58.100 -0.157 0.000 1.164 256 Y CB -0.782 37.656 38.460 -0.035 0.000 0.982 256 Y HN 0.100 nan 8.280 nan 0.000 0.515 257 G N -0.167 108.544 108.800 -0.148 0.000 2.442 257 G HA2 -0.339 3.620 3.960 -0.001 0.000 0.219 257 G HA3 -0.339 3.620 3.960 -0.001 0.000 0.219 257 G C 1.596 176.370 174.900 -0.210 0.000 1.141 257 G CA 0.971 45.965 45.100 -0.178 0.000 0.763 257 G HN 0.554 nan 8.290 nan 0.000 0.554 258 E N -0.262 119.789 120.200 -0.249 0.000 2.058 258 E HA -0.183 4.166 4.350 -0.001 0.000 0.194 258 E C 2.124 178.656 176.600 -0.113 0.000 0.997 258 E CA 0.919 57.194 56.400 -0.207 0.000 0.801 258 E CB -0.379 29.145 29.700 -0.293 0.000 0.746 258 E HN 0.700 nan 8.360 nan 0.000 0.450 259 Y N -0.046 120.171 120.300 -0.138 0.000 2.224 259 Y HA -0.204 4.346 4.550 -0.001 0.000 0.289 259 Y C 2.484 178.265 175.900 -0.198 0.000 1.146 259 Y CA 0.587 58.599 58.100 -0.147 0.000 1.182 259 Y CB 0.092 38.469 38.460 -0.139 0.000 0.983 259 Y HN 0.007 nan 8.280 nan 0.000 0.524 260 V N -0.870 118.941 119.914 -0.172 0.000 2.302 260 V HA -0.220 3.900 4.120 -0.001 0.000 0.243 260 V C 2.036 178.070 176.094 -0.100 0.000 1.036 260 V CA 2.318 64.498 62.300 -0.199 0.000 1.020 260 V CB -0.676 30.935 31.823 -0.353 0.000 0.657 260 V HN 0.375 nan 8.190 nan 0.000 0.453 261 T N -0.195 114.303 114.554 -0.094 0.000 3.035 261 T HA 0.075 4.425 4.350 -0.001 0.000 0.259 261 T C 1.892 176.574 174.700 -0.031 0.000 1.078 261 T CA 0.928 62.996 62.100 -0.054 0.000 1.132 261 T CB -0.236 68.599 68.868 -0.055 0.000 0.900 261 T HN 0.567 nan 8.240 nan 0.000 0.480 262 G N 3.167 111.952 108.800 -0.025 0.000 2.553 262 G HA2 -0.200 3.760 3.960 -0.001 0.000 0.218 262 G HA3 -0.200 3.760 3.960 -0.001 0.000 0.218 262 G C -0.332 174.570 174.900 0.003 0.000 1.195 262 G CA 0.824 45.921 45.100 -0.005 0.000 0.779 262 G HN 0.427 nan 8.290 nan 0.000 0.577 263 P HA 0.033 nan 4.420 nan 0.000 0.230 263 P C 0.992 178.293 177.300 0.003 0.000 1.158 263 P CA 0.985 64.090 63.100 0.008 0.000 0.769 263 P CB 0.181 31.886 31.700 0.009 0.000 0.807 264 E N -0.388 119.810 120.200 -0.003 0.000 2.140 264 E HA -0.023 4.327 4.350 -0.001 0.000 0.191 264 E C 2.026 178.626 176.600 0.001 0.000 0.973 264 E CA 0.489 56.888 56.400 -0.002 0.000 0.829 264 E CB -0.216 29.480 29.700 -0.006 0.000 0.781 264 E HN 0.040 nan 8.360 nan 0.000 0.466 265 V N 1.553 121.466 119.914 -0.002 0.000 2.323 265 V HA -0.105 4.015 4.120 -0.001 0.000 0.244 265 V C 1.131 177.226 176.094 0.002 0.000 1.041 265 V CA 0.901 63.201 62.300 -0.000 0.000 1.025 265 V CB 0.018 31.839 31.823 -0.004 0.000 0.656 265 V HN 0.234 nan 8.190 nan 0.000 0.451 266 I N 2.990 123.562 120.570 0.003 0.000 2.268 266 I HA 0.250 4.419 4.170 -0.001 0.000 0.290 266 I C 0.140 176.263 176.117 0.010 0.000 1.125 266 I CA -0.236 61.068 61.300 0.006 0.000 1.236 266 I CB -0.721 37.284 38.000 0.008 0.000 1.469 266 I HN 0.507 nan 8.210 nan 0.000 0.512 267 N N 3.821 122.527 118.700 0.010 0.000 2.593 267 N HA 0.469 5.209 4.740 -0.001 0.000 0.304 267 N C 1.222 176.741 175.510 0.015 0.000 1.296 267 N CA -0.332 52.725 53.050 0.012 0.000 0.950 267 N CB 0.422 38.915 38.487 0.010 0.000 1.127 267 N HN 0.240 nan 8.380 nan 0.000 0.587 268 A N -0.643 122.186 122.820 0.014 0.000 1.940 268 A HA -0.169 4.151 4.320 -0.001 0.000 0.219 268 A C 1.800 179.395 177.584 0.019 0.000 1.176 268 A CA 1.584 53.630 52.037 0.016 0.000 0.631 268 A CB -0.995 18.014 19.000 0.014 0.000 0.814 268 A HN 0.745 nan 8.150 nan 0.000 0.446 269 E N 0.145 120.356 120.200 0.017 0.000 2.072 269 E HA -0.080 4.270 4.350 -0.001 0.000 0.191 269 E C 2.336 178.948 176.600 0.021 0.000 0.985 269 E CA 1.422 57.834 56.400 0.019 0.000 0.801 269 E CB -0.342 29.368 29.700 0.016 0.000 0.750 269 E HN 0.545 nan 8.360 nan 0.000 0.452 270 S N 0.339 116.050 115.700 0.018 0.000 2.368 270 S HA -0.136 4.334 4.470 -0.001 0.000 0.225 270 S C 1.860 176.479 174.600 0.031 0.000 1.030 270 S CA 1.160 59.370 58.200 0.018 0.000 0.999 270 S CB -0.153 63.054 63.200 0.012 0.000 0.844 270 S HN 0.191 nan 8.310 nan 0.000 0.459 271 R N 1.107 121.628 120.500 0.035 0.000 2.075 271 R HA 0.060 4.399 4.340 -0.001 0.000 0.232 271 R C 2.588 178.920 176.300 0.054 0.000 1.126 271 R CA 1.169 57.298 56.100 0.050 0.000 0.963 271 R CB -0.466 29.857 30.300 0.039 0.000 0.858 271 R HN 0.396 nan 8.270 nan 0.000 0.435 272 A N 1.156 124.000 122.820 0.040 0.000 1.933 272 A HA -0.094 4.226 4.320 -0.001 0.000 0.218 272 A C 2.320 179.933 177.584 0.049 0.000 1.175 272 A CA 1.633 53.694 52.037 0.039 0.000 0.628 272 A CB -0.539 18.478 19.000 0.029 0.000 0.814 272 A HN 0.395 nan 8.150 nan 0.000 0.444 273 A N -0.628 122.219 122.820 0.045 0.000 1.930 273 A HA -0.058 4.262 4.320 -0.001 0.000 0.217 273 A C 2.226 179.853 177.584 0.072 0.000 1.175 273 A CA 1.620 53.684 52.037 0.045 0.000 0.627 273 A CB -0.493 18.522 19.000 0.025 0.000 0.815 273 A HN 0.526 nan 8.150 nan 0.000 0.443 274 M N -1.586 118.074 119.600 0.101 0.000 2.132 274 M HA -0.133 4.347 4.480 -0.001 0.000 0.263 274 M C 2.421 178.888 176.300 0.279 0.000 1.065 274 M CA 1.639 57.068 55.300 0.216 0.000 1.122 274 M CB -0.279 32.487 32.600 0.277 0.000 1.365 274 M HN 0.345 nan 8.290 nan 0.000 0.411 275 R N 0.415 121.003 120.500 0.146 0.000 2.081 275 R HA -0.163 4.176 4.340 -0.001 0.000 0.235 275 R C 1.909 178.259 176.300 0.083 0.000 1.131 275 R CA 1.901 58.050 56.100 0.081 0.000 0.960 275 R CB -0.305 30.021 30.300 0.043 0.000 0.856 275 R HN 0.328 nan 8.270 nan 0.000 0.436 276 N N -0.146 118.603 118.700 0.082 0.000 2.142 276 N HA -0.121 4.619 4.740 -0.001 0.000 0.186 276 N C 1.464 177.029 175.510 0.093 0.000 1.023 276 N CA 1.559 54.652 53.050 0.072 0.000 0.852 276 N CB -0.101 38.421 38.487 0.059 0.000 0.998 276 N HN 0.263 nan 8.380 nan 0.000 0.424 277 A N 0.201 123.090 122.820 0.115 0.000 1.930 277 A HA -0.057 4.263 4.320 -0.001 0.000 0.217 277 A C 2.108 179.799 177.584 0.179 0.000 1.175 277 A CA 1.179 53.286 52.037 0.117 0.000 0.627 277 A CB -0.844 18.198 19.000 0.071 0.000 0.815 277 A HN 0.407 nan 8.150 nan 0.000 0.443 278 L N 0.068 121.439 121.223 0.248 0.000 2.056 278 L HA -0.102 4.237 4.340 -0.001 0.000 0.207 278 L C 2.250 179.180 176.870 0.100 0.000 1.078 278 L CA 2.661 57.608 54.840 0.178 0.000 0.749 278 L CB -0.586 41.440 42.059 -0.057 0.000 0.901 278 L HN 0.454 nan 8.230 nan 0.000 0.433 279 K N -0.506 119.942 120.400 0.079 0.000 2.057 279 K HA -0.241 4.079 4.320 -0.001 0.000 0.207 279 K C 2.437 179.091 176.600 0.090 0.000 1.049 279 K CA 1.490 57.818 56.287 0.068 0.000 0.931 279 K CB -0.222 32.310 32.500 0.052 0.000 0.714 279 K HN 0.314 nan 8.250 nan 0.000 0.440 280 R N 0.573 121.134 120.500 0.103 0.000 2.120 280 R HA -0.088 4.252 4.340 -0.001 0.000 0.234 280 R C 2.092 178.485 176.300 0.154 0.000 1.123 280 R CA 1.344 57.514 56.100 0.118 0.000 0.975 280 R CB -0.147 30.230 30.300 0.127 0.000 0.866 280 R HN 0.266 nan 8.270 nan 0.000 0.446 281 I N 0.440 121.109 120.570 0.165 0.000 2.277 281 I HA -0.231 3.938 4.170 -0.001 0.000 0.243 281 I C 2.261 178.525 176.117 0.245 0.000 1.094 281 I CA 1.191 62.616 61.300 0.209 0.000 1.393 281 I CB -0.147 37.963 38.000 0.183 0.000 1.078 281 I HN 0.262 nan 8.210 nan 0.000 0.417 282 Q N 0.285 120.198 119.800 0.188 0.000 2.170 282 Q HA -0.210 4.130 4.340 -0.001 0.000 0.203 282 Q C 0.980 177.071 176.000 0.153 0.000 0.976 282 Q CA 1.204 57.112 55.803 0.175 0.000 0.858 282 Q CB -0.067 28.733 28.738 0.104 0.000 0.907 282 Q HN 0.446 nan 8.270 nan 0.000 0.433 283 D N -1.100 119.375 120.400 0.124 0.000 2.340 283 D HA 0.077 4.716 4.640 -0.001 0.000 0.220 283 D C 0.967 177.322 176.300 0.092 0.000 1.039 283 D CA 0.783 54.836 54.000 0.089 0.000 0.866 283 D CB 0.416 41.254 40.800 0.064 0.000 0.913 283 D HN 0.383 nan 8.370 nan 0.000 0.523 284 G N 1.152 110.030 108.800 0.130 0.000 2.168 284 G HA2 -0.340 3.620 3.960 -0.001 0.000 0.263 284 G HA3 -0.340 3.620 3.960 -0.001 0.000 0.263 284 G C 1.118 175.971 174.900 -0.079 0.000 0.977 284 G CA 0.402 45.505 45.100 0.005 0.000 0.659 284 G HN 0.272 nan 8.290 nan 0.000 0.533 285 E N -0.855 119.349 120.200 0.007 0.000 2.107 285 E HA -0.066 4.283 4.350 -0.001 0.000 0.191 285 E C 1.852 178.455 176.600 0.004 0.000 0.982 285 E CA 1.324 57.729 56.400 0.009 0.000 0.809 285 E CB -0.187 29.541 29.700 0.046 0.000 0.756 285 E HN 0.770 nan 8.360 nan 0.000 0.459 286 Y N 1.516 121.794 120.300 -0.036 0.000 2.200 286 Y HA -0.151 4.399 4.550 -0.001 0.000 0.290 286 Y C 2.325 178.227 175.900 0.003 0.000 1.137 286 Y CA 1.643 59.742 58.100 -0.003 0.000 1.163 286 Y CB -0.290 38.180 38.460 0.016 0.000 0.988 286 Y HN -0.000 nan 8.280 nan 0.000 0.518 287 A N 0.820 123.483 122.820 -0.262 0.000 1.892 287 A HA -0.295 4.025 4.320 -0.001 0.000 0.218 287 A C 2.303 179.783 177.584 -0.174 0.000 1.188 287 A CA 2.211 54.060 52.037 -0.314 0.000 0.631 287 A CB -0.901 17.380 19.000 -1.199 0.000 0.822 287 A HN 0.570 nan 8.150 nan 0.000 0.447 288 K N -0.974 119.314 120.400 -0.187 0.000 2.063 288 K HA -0.143 4.177 4.320 -0.001 0.000 0.208 288 K C 2.098 178.628 176.600 -0.117 0.000 1.048 288 K CA 1.822 58.042 56.287 -0.112 0.000 0.928 288 K CB -0.263 32.190 32.500 -0.080 0.000 0.713 288 K HN 0.532 nan 8.250 nan 0.000 0.442 289 M N -0.435 119.069 119.600 -0.160 0.000 2.117 289 M HA -0.157 4.323 4.480 -0.001 0.000 0.262 289 M C 2.020 178.241 176.300 -0.132 0.000 1.065 289 M CA 1.480 56.697 55.300 -0.138 0.000 1.114 289 M CB -0.295 32.223 32.600 -0.136 0.000 1.361 289 M HN 0.163 nan 8.290 nan 0.000 0.408 290 F N 0.966 120.674 119.950 -0.403 0.000 2.163 290 F HA -0.045 4.482 4.527 -0.001 0.000 0.297 290 F C 1.902 177.603 175.800 -0.165 0.000 1.094 290 F CA 1.151 58.969 58.000 -0.304 0.000 1.290 290 F CB -0.249 38.502 39.000 -0.415 0.000 1.017 290 F HN -0.043 nan 8.300 nan 0.000 0.483 291 I N 0.139 120.586 120.570 -0.205 0.000 2.226 291 I HA -0.329 3.841 4.170 -0.001 0.000 0.245 291 I C 2.470 178.429 176.117 -0.263 0.000 1.100 291 I CA 1.920 63.083 61.300 -0.229 0.000 1.374 291 I CB -0.856 37.125 38.000 -0.030 0.000 1.057 291 I HN 0.273 nan 8.210 nan 0.000 0.413 292 T N -1.976 112.465 114.554 -0.188 0.000 2.915 292 T HA -0.175 4.174 4.350 -0.001 0.000 0.269 292 T C 1.669 176.243 174.700 -0.210 0.000 1.071 292 T CA 1.268 63.273 62.100 -0.159 0.000 1.132 292 T CB -0.236 68.573 68.868 -0.099 0.000 0.878 292 T HN 0.252 nan 8.240 nan 0.000 0.479 293 E N 2.044 122.092 120.200 -0.254 0.000 2.051 293 E HA 0.029 4.379 4.350 -0.001 0.000 0.192 293 E C 2.409 178.694 176.600 -0.525 0.000 0.991 293 E CA 1.709 57.953 56.400 -0.259 0.000 0.799 293 E CB -1.144 28.481 29.700 -0.126 0.000 0.748 293 E HN 0.554 nan 8.360 nan 0.000 0.449 294 G N 0.156 108.504 108.800 -0.752 0.000 2.402 294 G HA2 -0.210 3.750 3.960 -0.001 0.000 0.216 294 G HA3 -0.210 3.750 3.960 -0.001 0.000 0.216 294 G C 1.711 176.284 174.900 -0.545 0.000 1.162 294 G CA 0.997 45.510 45.100 -0.980 0.000 0.777 294 G HN 0.446 nan 8.290 nan 0.000 0.539 295 A N 0.847 123.470 122.820 -0.328 0.000 2.019 295 A HA 0.345 4.664 4.320 -0.001 0.000 0.219 295 A C 2.485 179.977 177.584 -0.154 0.000 1.164 295 A CA 1.973 53.906 52.037 -0.174 0.000 0.644 295 A CB -0.395 18.533 19.000 -0.121 0.000 0.805 295 A HN 0.813 nan 8.150 nan 0.000 0.449 296 A N -1.503 121.203 122.820 -0.190 0.000 2.307 296 A HA 0.344 4.664 4.320 -0.001 0.000 0.218 296 A C 0.770 178.287 177.584 -0.112 0.000 1.228 296 A CA 0.520 52.484 52.037 -0.121 0.000 0.857 296 A CB -0.586 18.356 19.000 -0.096 0.000 0.897 296 A HN 0.609 nan 8.150 nan 0.000 0.495 297 N N -1.257 117.323 118.700 -0.199 0.000 2.783 297 N HA -0.246 4.494 4.740 -0.001 0.000 0.247 297 N C -0.738 174.830 175.510 0.098 0.000 1.089 297 N CA 0.995 53.996 53.050 -0.081 0.000 0.690 297 N CB -2.443 36.080 38.487 0.060 0.000 0.991 297 N HN 0.607 nan 8.380 nan 0.000 0.552 298 Y N -4.713 115.590 120.300 0.004 0.000 3.078 298 Y HA -0.267 4.283 4.550 -0.001 0.000 0.202 298 Y C -1.029 174.883 175.900 0.019 0.000 1.322 298 Y CA 0.412 58.523 58.100 0.018 0.000 1.118 298 Y CB -1.983 36.500 38.460 0.038 0.000 1.343 298 Y HN 0.334 nan 8.280 nan 0.000 0.499 299 P HA -0.190 nan 4.420 nan 0.000 0.217 299 P C 1.509 178.823 177.300 0.023 0.000 1.151 299 P CA 2.105 65.235 63.100 0.050 0.000 0.828 299 P CB 0.170 31.876 31.700 0.010 0.000 0.788 300 S N -0.844 114.879 115.700 0.039 0.000 2.406 300 S HA -0.013 4.456 4.470 -0.001 0.000 0.224 300 S C 2.237 176.871 174.600 0.056 0.000 1.030 300 S CA 0.554 58.730 58.200 -0.039 0.000 0.958 300 S CB -1.308 61.922 63.200 0.050 0.000 0.811 300 S HN -0.034 nan 8.310 nan 0.000 0.489 301 M N 1.486 121.235 119.600 0.248 0.000 2.159 301 M HA -0.090 4.390 4.480 -0.001 0.000 0.263 301 M C 2.411 178.815 176.300 0.173 0.000 1.063 301 M CA 1.739 57.223 55.300 0.307 0.000 1.110 301 M CB -1.175 31.602 32.600 0.296 0.000 1.374 301 M HN 0.386 nan 8.290 nan 0.000 0.411 302 T N 0.944 115.566 114.554 0.114 0.000 2.684 302 T HA -0.155 4.194 4.350 -0.001 0.000 0.267 302 T C 1.884 176.596 174.700 0.020 0.000 1.036 302 T CA 1.707 63.842 62.100 0.058 0.000 1.148 302 T CB -0.339 68.561 68.868 0.053 0.000 0.863 302 T HN 0.524 nan 8.240 nan 0.000 0.436 303 A N 0.229 123.023 122.820 -0.042 0.000 1.873 303 A HA -0.048 4.272 4.320 -0.001 0.000 0.215 303 A C 2.057 179.595 177.584 -0.076 0.000 1.186 303 A CA 1.320 53.290 52.037 -0.111 0.000 0.616 303 A CB -1.107 17.750 19.000 -0.239 0.000 0.823 303 A HN 0.631 nan 8.150 nan 0.000 0.442 304 Y N -0.243 120.078 120.300 0.034 0.000 2.165 304 Y HA -0.248 4.302 4.550 -0.001 0.000 0.286 304 Y C 2.792 178.703 175.900 0.018 0.000 1.155 304 Y CA 1.669 59.786 58.100 0.028 0.000 1.164 304 Y CB -0.192 38.287 38.460 0.032 0.000 0.978 304 Y HN 0.225 nan 8.280 nan 0.000 0.513 305 R N -0.077 120.523 120.500 0.165 0.000 2.073 305 R HA -0.190 4.149 4.340 -0.001 0.000 0.234 305 R C 2.406 178.741 176.300 0.058 0.000 1.134 305 R CA 1.612 57.763 56.100 0.084 0.000 0.952 305 R CB -0.367 29.963 30.300 0.050 0.000 0.850 305 R HN 0.296 nan 8.270 nan 0.000 0.433 306 R N 0.914 121.441 120.500 0.045 0.000 2.091 306 R HA -0.141 4.199 4.340 -0.001 0.000 0.238 306 R C 1.498 177.823 176.300 0.040 0.000 1.136 306 R CA 1.862 57.978 56.100 0.028 0.000 0.959 306 R CB -0.182 30.124 30.300 0.010 0.000 0.856 306 R HN 0.223 nan 8.270 nan 0.000 0.437 307 N N 0.890 119.626 118.700 0.060 0.000 2.142 307 N HA -0.131 4.609 4.740 -0.001 0.000 0.186 307 N C 1.370 176.943 175.510 0.105 0.000 1.023 307 N CA 1.171 54.269 53.050 0.080 0.000 0.852 307 N CB -0.585 37.965 38.487 0.104 0.000 0.998 307 N HN 0.302 nan 8.380 nan 0.000 0.424 308 N N 1.223 119.984 118.700 0.102 0.000 2.188 308 N HA -0.023 4.717 4.740 -0.001 0.000 0.184 308 N C 1.579 177.126 175.510 0.062 0.000 1.018 308 N CA 0.918 54.015 53.050 0.079 0.000 0.858 308 N CB -0.284 38.220 38.487 0.028 0.000 0.989 308 N HN 0.224 nan 8.380 nan 0.000 0.426 309 A N 0.554 123.399 122.820 0.042 0.000 2.019 309 A HA 0.050 4.369 4.320 -0.001 0.000 0.219 309 A C 2.045 179.647 177.584 0.029 0.000 1.164 309 A CA 1.716 53.766 52.037 0.022 0.000 0.644 309 A CB -0.387 18.620 19.000 0.011 0.000 0.805 309 A HN 0.299 nan 8.150 nan 0.000 0.449 310 A N -1.831 121.016 122.820 0.045 0.000 2.275 310 A HA 0.160 4.479 4.320 -0.001 0.000 0.212 310 A C 0.922 178.533 177.584 0.045 0.000 1.201 310 A CA -0.248 51.808 52.037 0.032 0.000 0.843 310 A CB -0.504 18.508 19.000 0.019 0.000 0.873 310 A HN 0.586 nan 8.150 nan 0.000 0.492 311 H N 1.581 120.639 119.070 -0.020 0.000 2.848 311 H HA 0.074 4.629 4.556 -0.001 0.000 0.341 311 H C -1.459 173.836 175.328 -0.055 0.000 1.060 311 H CA -1.043 54.989 56.048 -0.028 0.000 1.444 311 H CB 1.266 30.997 29.762 -0.052 0.000 1.446 311 H HN 0.115 nan 8.280 nan 0.000 0.583 312 P HA -0.185 nan 4.420 nan 0.000 0.220 312 P C 1.772 179.079 177.300 0.012 0.000 1.144 312 P CA 0.990 64.125 63.100 0.058 0.000 0.800 312 P CB 0.261 32.053 31.700 0.152 0.000 0.772 313 I N -0.340 120.140 120.570 -0.151 0.000 2.493 313 I HA -0.160 4.010 4.170 -0.001 0.000 0.254 313 I C 2.112 178.093 176.117 -0.226 0.000 1.160 313 I CA 1.309 62.196 61.300 -0.687 0.000 1.445 313 I CB -0.072 37.333 38.000 -0.992 0.000 1.086 313 I HN -0.179 nan 8.210 nan 0.000 0.433 314 E N 0.554 120.691 120.200 -0.104 0.000 2.107 314 E HA -0.212 4.137 4.350 -0.001 0.000 0.191 314 E C 2.070 178.610 176.600 -0.100 0.000 0.982 314 E CA 1.078 57.429 56.400 -0.083 0.000 0.809 314 E CB -0.211 29.465 29.700 -0.040 0.000 0.756 314 E HN 0.677 nan 8.360 nan 0.000 0.459 315 Q N 0.383 120.141 119.800 -0.070 0.000 1.993 315 Q HA -0.134 4.206 4.340 -0.001 0.000 0.202 315 Q C 2.310 178.241 176.000 -0.116 0.000 0.984 315 Q CA 1.192 56.954 55.803 -0.069 0.000 0.837 315 Q CB -0.297 28.425 28.738 -0.026 0.000 0.902 315 Q HN 0.148 nan 8.270 nan 0.000 0.423 316 I N 1.218 121.723 120.570 -0.107 0.000 2.394 316 I HA -0.103 4.066 4.170 -0.001 0.000 0.251 316 I C 1.968 177.818 176.117 -0.444 0.000 1.136 316 I CA 1.455 62.653 61.300 -0.170 0.000 1.425 316 I CB -0.624 37.366 38.000 -0.016 0.000 1.079 316 I HN 0.200 nan 8.210 nan 0.000 0.425 317 G N -0.476 107.993 108.800 -0.551 0.000 2.418 317 G HA2 -0.293 3.666 3.960 -0.001 0.000 0.217 317 G HA3 -0.293 3.666 3.960 -0.001 0.000 0.217 317 G C 1.607 176.175 174.900 -0.553 0.000 1.158 317 G CA 0.814 45.336 45.100 -0.964 0.000 0.771 317 G HN 0.515 nan 8.290 nan 0.000 0.545 318 E N 0.329 120.344 120.200 -0.308 0.000 2.077 318 E HA -0.123 4.227 4.350 -0.001 0.000 0.193 318 E C 2.417 178.888 176.600 -0.216 0.000 0.989 318 E CA 1.011 57.285 56.400 -0.209 0.000 0.800 318 E CB -0.045 29.572 29.700 -0.138 0.000 0.746 318 E HN 0.396 nan 8.360 nan 0.000 0.452 319 K N 0.210 120.475 120.400 -0.226 0.000 2.002 319 K HA -0.134 4.186 4.320 -0.001 0.000 0.209 319 K C 2.308 178.772 176.600 -0.225 0.000 1.048 319 K CA 1.318 57.492 56.287 -0.188 0.000 0.930 319 K CB -0.174 32.233 32.500 -0.156 0.000 0.714 319 K HN 0.168 nan 8.250 nan 0.000 0.438 320 L N 0.707 121.726 121.223 -0.341 0.000 2.017 320 L HA -0.181 4.159 4.340 -0.001 0.000 0.208 320 L C 2.582 179.266 176.870 -0.310 0.000 1.073 320 L CA 1.287 55.909 54.840 -0.363 0.000 0.745 320 L CB -0.393 41.285 42.059 -0.636 0.000 0.894 320 L HN 0.171 nan 8.230 nan 0.000 0.432 321 R N -0.064 120.244 120.500 -0.320 0.000 2.105 321 R HA -0.146 4.193 4.340 -0.001 0.000 0.239 321 R C 2.348 178.515 176.300 -0.221 0.000 1.135 321 R CA 1.309 57.276 56.100 -0.222 0.000 0.967 321 R CB -0.489 29.718 30.300 -0.156 0.000 0.861 321 R HN 0.360 nan 8.270 nan 0.000 0.442 322 A N 0.701 123.406 122.820 -0.191 0.000 2.070 322 A HA -0.131 4.189 4.320 -0.001 0.000 0.220 322 A C 2.038 179.526 177.584 -0.159 0.000 1.159 322 A CA 1.183 53.127 52.037 -0.155 0.000 0.656 322 A CB -0.329 18.597 19.000 -0.124 0.000 0.800 322 A HN 0.215 nan 8.150 nan 0.000 0.453 323 M N -1.324 118.171 119.600 -0.175 0.000 2.349 323 M HA 0.107 4.587 4.480 -0.001 0.000 0.266 323 M C 0.191 176.354 176.300 -0.228 0.000 1.076 323 M CA 0.748 55.959 55.300 -0.149 0.000 1.126 323 M CB -0.109 32.430 32.600 -0.102 0.000 1.392 323 M HN 0.282 nan 8.290 nan 0.000 0.440 324 M N 1.766 121.127 119.600 -0.399 0.000 2.069 324 M HA 0.170 4.650 4.480 -0.001 0.000 0.349 324 M C -1.515 174.353 176.300 -0.719 0.000 1.194 324 M CA -1.663 53.132 55.300 -0.842 0.000 1.081 324 M CB 0.760 32.595 32.600 -1.275 0.000 1.500 324 M HN -0.193 nan 8.290 nan 0.000 0.438 325 P HA -0.164 nan 4.420 nan 0.000 0.219 325 P C 0.827 178.097 177.300 -0.051 0.000 1.146 325 P CA 1.617 64.632 63.100 -0.142 0.000 0.808 325 P CB -0.168 31.542 31.700 0.016 0.000 0.779 326 W N -0.156 121.170 121.300 0.042 0.000 2.699 326 W HA 0.218 4.877 4.660 -0.000 0.000 0.249 326 W C 0.935 177.478 176.519 0.040 0.000 1.280 326 W CA -0.450 56.918 57.345 0.039 0.000 1.345 326 W CB -1.376 28.111 29.460 0.046 0.000 1.128 326 W HN -0.229 nan 8.180 nan 0.000 0.642 327 I N 0.000 120.410 120.570 -0.267 0.000 2.984 327 I HA 0.000 4.170 4.170 -0.001 0.000 0.288 327 I CA 0.000 61.221 61.300 -0.131 0.000 1.566 327 I CB 0.000 37.861 38.000 -0.232 0.000 1.214 327 I HN 0.000 nan 8.210 nan 0.000 0.494