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 2wxv_1_C DATA FIRST_RESID 0 DATA SEQUENCE DMENFQKVEK IGEGTYGVVY KARNKLTGEV VALKKIRLDT ETEGVPSTAI DATA SEQUENCE REISLLKELN HPNIVKLLDV IHTENKLYLV FEFLHQDLKK FMDASALTGI DATA SEQUENCE PLPLIKSYLF QLLQGLAFCH SHRVLHRDLK PQNLLINTEG AIKLADFGLA DATA SEQUENCE RAFGVPVRTY THEVVTLWYR APEILLGCKY YSTAVDIWSL GCIFAEMVTR DATA SEQUENCE RALFPGDSEI DQLFRIFRTL GTPDEVVWPG VTSMPDYKPS FPKWARQDFS DATA SEQUENCE KVVPPLDEDG RSLLSQMLHY DPNKRISAKA ALAHPFFQDV TKPVPHLRL 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 0 D HA 0.000 nan 4.640 nan 0.000 0.175 0 D C 0.000 176.293 176.300 -0.012 0.000 2.045 0 D CA 0.000 53.985 54.000 -0.025 0.000 0.868 0 D CB 0.000 40.808 40.800 0.013 0.000 0.688 1 M N 1.381 120.989 119.600 0.014 0.000 2.562 1 M HA 0.102 4.582 4.480 0.000 0.000 0.257 1 M C 1.183 177.489 176.300 0.011 0.000 1.099 1 M CA 0.923 56.234 55.300 0.018 0.000 1.099 1 M CB -0.371 32.182 32.600 -0.078 0.000 1.427 1 M HN 0.156 nan 8.290 nan 0.000 0.489 2 E N 0.172 120.358 120.200 -0.024 0.000 2.268 2 E HA -0.086 4.264 4.350 0.000 0.000 0.195 2 E C 1.119 177.675 176.600 -0.074 0.000 0.995 2 E CA 0.672 57.050 56.400 -0.037 0.000 0.836 2 E CB -0.279 29.398 29.700 -0.039 0.000 0.763 2 E HN 0.504 nan 8.360 nan 0.000 0.491 3 N N 0.014 118.620 118.700 -0.157 0.000 2.398 3 N HA 0.016 4.756 4.740 0.000 0.000 0.188 3 N C -0.480 174.777 175.510 -0.422 0.000 1.122 3 N CA 0.175 53.053 53.050 -0.287 0.000 0.866 3 N CB 0.131 38.397 38.487 -0.368 0.000 0.970 3 N HN 0.001 nan 8.380 nan 0.000 0.462 4 F N 0.618 120.520 119.950 -0.080 0.000 2.443 4 F HA 0.327 4.854 4.527 0.000 0.000 0.335 4 F C 0.657 176.409 175.800 -0.079 0.000 1.104 4 F CA -1.000 56.953 58.000 -0.079 0.000 1.013 4 F CB 1.407 40.346 39.000 -0.101 0.000 1.136 4 F HN -0.226 nan 8.300 nan 0.000 0.470 5 Q N 3.506 123.389 119.800 0.138 0.000 2.325 5 Q HA 0.320 4.660 4.340 0.000 0.000 0.262 5 Q C -1.089 174.936 176.000 0.042 0.000 0.968 5 Q CA -0.575 55.259 55.803 0.051 0.000 0.877 5 Q CB 1.025 29.774 28.738 0.020 0.000 1.253 5 Q HN 0.473 nan 8.270 nan 0.000 0.448 6 K N 2.809 123.198 120.400 -0.017 0.000 2.322 6 K HA 0.161 4.481 4.320 0.000 0.000 0.283 6 K C -0.013 176.588 176.600 0.001 0.000 1.042 6 K CA -0.223 56.037 56.287 -0.045 0.000 0.958 6 K CB 1.191 33.567 32.500 -0.206 0.000 0.984 6 K HN 0.495 nan 8.250 nan 0.000 0.473 7 V N 1.848 121.786 119.914 0.040 0.000 2.908 7 V HA -0.016 4.104 4.120 0.000 0.000 0.240 7 V C 0.152 176.292 176.094 0.077 0.000 1.117 7 V CA 0.773 63.095 62.300 0.036 0.000 1.133 7 V CB -0.063 31.758 31.823 -0.003 0.000 0.857 7 V HN 0.981 nan 8.190 nan 0.000 0.478 8 E N -0.205 120.080 120.200 0.143 0.000 2.401 8 E HA 0.239 4.589 4.350 0.000 0.000 0.283 8 E C -1.102 175.641 176.600 0.237 0.000 1.053 8 E CA -0.810 55.696 56.400 0.176 0.000 0.842 8 E CB 1.295 31.064 29.700 0.115 0.000 1.222 8 E HN 0.079 nan 8.360 nan 0.000 0.429 9 K N 2.711 123.236 120.400 0.207 0.000 2.451 9 K HA 0.159 4.479 4.320 0.000 0.000 0.280 9 K C 0.736 177.346 176.600 0.016 0.000 1.020 9 K CA 0.439 56.733 56.287 0.011 0.000 1.008 9 K CB 0.296 32.771 32.500 -0.042 0.000 0.917 9 K HN 0.595 nan 8.250 nan 0.000 0.478 10 I N 0.283 120.844 120.570 -0.015 0.000 4.338 10 I HA 0.430 4.600 4.170 0.000 0.000 0.329 10 I C 0.379 176.488 176.117 -0.014 0.000 1.378 10 I CA -0.706 60.609 61.300 0.025 0.000 1.170 10 I CB 1.152 39.209 38.000 0.095 0.000 1.206 10 I HN 0.528 nan 8.210 nan 0.000 0.432 11 G N 0.897 109.669 108.800 -0.048 0.000 2.732 11 G HA2 0.597 4.557 3.960 0.000 0.000 0.296 11 G HA3 0.597 4.557 3.960 0.000 0.000 0.296 11 G C -1.845 173.031 174.900 -0.040 0.000 1.448 11 G CA -0.245 44.855 45.100 0.000 0.000 0.911 11 G HN 0.026 nan 8.290 nan 0.000 0.528 12 E N -0.663 119.504 120.200 -0.055 0.000 2.383 12 E HA 0.754 5.104 4.350 0.000 0.000 0.275 12 E C -0.283 176.075 176.600 -0.403 0.000 0.918 12 E CA -0.466 55.796 56.400 -0.229 0.000 0.764 12 E CB 2.703 32.306 29.700 -0.161 0.000 1.252 12 E HN 1.147 nan 8.360 nan 0.000 0.449 13 G N -0.374 107.974 108.800 -0.753 0.000 2.441 13 G HA2 0.166 4.126 3.960 0.000 0.000 0.294 13 G HA3 0.166 4.126 3.960 0.000 0.000 0.294 13 G C 0.356 174.896 174.900 -0.600 0.000 1.393 13 G CA -0.191 44.464 45.100 -0.741 0.000 0.796 13 G HN 0.297 nan 8.290 nan 0.000 0.494 14 T N 0.175 114.549 114.554 -0.300 0.000 2.759 14 T HA -0.173 4.177 4.350 0.000 0.000 0.269 14 T C 2.075 176.692 174.700 -0.138 0.000 1.042 14 T CA 2.659 64.669 62.100 -0.151 0.000 1.140 14 T CB -0.542 68.305 68.868 -0.036 0.000 0.864 14 T HN 0.646 nan 8.240 nan 0.000 0.455 15 Y N 1.789 122.077 120.300 -0.020 0.000 2.274 15 Y HA 0.320 4.870 4.550 0.000 0.000 0.290 15 Y C 1.265 177.155 175.900 -0.017 0.000 1.145 15 Y CA 0.075 58.166 58.100 -0.015 0.000 1.203 15 Y CB -0.845 37.607 38.460 -0.014 0.000 0.984 15 Y HN 0.357 nan 8.280 nan 0.000 0.533 16 G N -0.531 108.031 108.800 -0.397 0.000 2.291 16 G HA2 0.234 4.194 3.960 0.000 0.000 0.249 16 G HA3 0.234 4.194 3.960 0.000 0.000 0.249 16 G C -1.731 173.001 174.900 -0.279 0.000 1.340 16 G CA -0.522 44.484 45.100 -0.157 0.000 1.017 16 G HN 0.305 nan 8.290 nan 0.000 0.470 17 V N -0.317 119.593 119.914 -0.007 0.000 2.815 17 V HA 0.787 4.907 4.120 0.000 0.000 0.314 17 V C -0.038 176.068 176.094 0.020 0.000 1.064 17 V CA -0.785 61.461 62.300 -0.091 0.000 0.952 17 V CB 1.753 33.430 31.823 -0.242 0.000 1.020 17 V HN 0.948 nan 8.190 nan 0.000 0.439 18 V N 2.775 122.626 119.914 -0.105 0.000 2.444 18 V HA 0.494 4.614 4.120 0.000 0.000 0.294 18 V C -1.233 174.719 176.094 -0.235 0.000 1.022 18 V CA -0.699 61.565 62.300 -0.059 0.000 0.850 18 V CB 1.379 33.213 31.823 0.020 0.000 0.992 18 V HN 0.738 nan 8.190 nan 0.000 0.426 19 Y N 2.341 122.706 120.300 0.107 0.000 2.387 19 Y HA 0.471 5.021 4.550 0.000 0.000 0.330 19 Y C 0.484 176.441 175.900 0.096 0.000 1.133 19 Y CA -0.718 57.434 58.100 0.087 0.000 1.152 19 Y CB 1.419 39.915 38.460 0.060 0.000 1.215 19 Y HN 0.497 nan 8.280 nan 0.000 0.466 20 K N 2.197 122.753 120.400 0.260 0.000 2.322 20 K HA 0.702 5.022 4.320 0.000 0.000 0.283 20 K C -1.019 175.634 176.600 0.087 0.000 1.042 20 K CA -0.131 56.258 56.287 0.169 0.000 0.958 20 K CB 0.329 32.883 32.500 0.090 0.000 0.984 20 K HN 0.831 nan 8.250 nan 0.000 0.473 21 A N 4.264 127.103 122.820 0.032 0.000 2.527 21 A HA 0.558 4.878 4.320 0.000 0.000 0.293 21 A C -1.353 176.271 177.584 0.067 0.000 1.117 21 A CA -0.929 51.133 52.037 0.042 0.000 0.723 21 A CB 1.513 20.518 19.000 0.008 0.000 1.313 21 A HN 0.834 nan 8.150 nan 0.000 0.411 22 R N 1.373 121.946 120.500 0.122 0.000 2.439 22 R HA 0.265 4.605 4.340 0.000 0.000 0.310 22 R C -0.888 175.509 176.300 0.161 0.000 0.955 22 R CA -0.651 55.511 56.100 0.104 0.000 0.853 22 R CB 0.860 31.174 30.300 0.023 0.000 1.171 22 R HN 0.810 nan 8.270 nan 0.000 0.449 23 N N 3.648 122.422 118.700 0.123 0.000 2.427 23 N HA -0.041 4.699 4.740 0.000 0.000 0.269 23 N C 0.105 175.539 175.510 -0.127 0.000 1.235 23 N CA 0.565 53.531 53.050 -0.140 0.000 0.934 23 N CB 0.946 39.349 38.487 -0.141 0.000 1.121 23 N HN 0.627 nan 8.380 nan 0.000 0.480 24 K N 3.130 123.430 120.400 -0.166 0.000 2.283 24 K HA -0.037 4.283 4.320 0.000 0.000 0.202 24 K C 1.279 177.821 176.600 -0.097 0.000 1.048 24 K CA 0.905 57.130 56.287 -0.103 0.000 0.948 24 K CB 0.359 32.799 32.500 -0.099 0.000 0.742 24 K HN 0.541 nan 8.250 nan 0.000 0.458 25 L N -0.451 120.695 121.223 -0.128 0.000 2.388 25 L HA -0.025 4.315 4.340 0.000 0.000 0.209 25 L C 2.372 179.197 176.870 -0.075 0.000 1.061 25 L CA 0.965 55.746 54.840 -0.098 0.000 0.834 25 L CB -0.011 41.980 42.059 -0.113 0.000 1.029 25 L HN 0.215 nan 8.230 nan 0.000 0.473 26 T N -4.555 109.950 114.554 -0.081 0.000 3.014 26 T HA 0.236 4.586 4.350 0.000 0.000 0.250 26 T C 1.507 176.188 174.700 -0.032 0.000 1.060 26 T CA 0.645 62.715 62.100 -0.051 0.000 1.040 26 T CB 0.856 69.696 68.868 -0.047 0.000 0.971 26 T HN 0.391 nan 8.240 nan 0.000 0.497 27 G N 1.449 110.228 108.800 -0.035 0.000 2.225 27 G HA2 -0.292 3.668 3.960 0.000 0.000 0.254 27 G HA3 -0.292 3.668 3.960 0.000 0.000 0.254 27 G C -0.079 174.821 174.900 0.000 0.000 0.988 27 G CA 0.263 45.352 45.100 -0.017 0.000 0.625 27 G HN 0.884 nan 8.290 nan 0.000 0.527 28 E N 0.616 120.823 120.200 0.011 0.000 2.502 28 E HA 0.304 4.654 4.350 0.000 0.000 0.261 28 E C 0.212 176.847 176.600 0.058 0.000 0.974 28 E CA -0.062 56.362 56.400 0.040 0.000 0.936 28 E CB 0.481 30.215 29.700 0.058 0.000 0.926 28 E HN 0.196 nan 8.360 nan 0.000 0.459 29 V N 5.509 125.444 119.914 0.035 0.000 2.439 29 V HA 0.334 4.454 4.120 0.000 0.000 0.282 29 V C 0.006 176.133 176.094 0.055 0.000 1.039 29 V CA -0.460 61.831 62.300 -0.014 0.000 0.913 29 V CB 1.489 33.227 31.823 -0.142 0.000 0.983 29 V HN 0.493 nan 8.190 nan 0.000 0.460 30 V N 3.511 123.465 119.914 0.067 0.000 3.007 30 V HA 0.816 4.936 4.120 0.000 0.000 0.311 30 V C -0.116 176.092 176.094 0.190 0.000 1.120 30 V CA -0.601 61.787 62.300 0.147 0.000 0.980 30 V CB 2.441 34.341 31.823 0.129 0.000 1.033 30 V HN 0.959 nan 8.190 nan 0.000 0.429 31 A N 4.975 127.951 122.820 0.261 0.000 2.253 31 A HA 0.718 5.038 4.320 0.000 0.000 0.316 31 A C -0.813 176.898 177.584 0.211 0.000 1.327 31 A CA -0.269 51.925 52.037 0.260 0.000 0.917 31 A CB 0.327 19.449 19.000 0.203 0.000 1.162 31 A HN 0.784 nan 8.150 nan 0.000 0.535 32 L N 3.166 124.476 121.223 0.145 0.000 2.277 32 L HA 0.401 4.741 4.340 0.000 0.000 0.284 32 L C 0.083 177.096 176.870 0.238 0.000 1.028 32 L CA -0.536 54.361 54.840 0.095 0.000 0.835 32 L CB 0.963 42.979 42.059 -0.072 0.000 1.215 32 L HN 0.781 nan 8.230 nan 0.000 0.425 33 K N 5.395 125.970 120.400 0.291 0.000 2.248 33 K HA 0.239 4.559 4.320 0.000 0.000 0.281 33 K C -0.636 176.141 176.600 0.295 0.000 1.054 33 K CA -0.472 55.983 56.287 0.280 0.000 0.903 33 K CB 0.905 33.585 32.500 0.300 0.000 1.077 33 K HN 0.390 nan 8.250 nan 0.000 0.474 34 K N 5.678 126.248 120.400 0.283 0.000 2.235 34 K HA 0.343 4.663 4.320 0.000 0.000 0.266 34 K C -1.093 175.549 176.600 0.069 0.000 0.980 34 K CA -0.580 55.808 56.287 0.169 0.000 0.849 34 K CB 0.761 33.451 32.500 0.317 0.000 1.098 34 K HN 0.583 nan 8.250 nan 0.000 0.445 35 I N 4.034 124.567 120.570 -0.063 0.000 2.474 35 I HA 0.392 4.562 4.170 0.000 0.000 0.294 35 I C -0.055 176.012 176.117 -0.085 0.000 1.005 35 I CA -1.008 60.278 61.300 -0.023 0.000 1.113 35 I CB 1.966 39.960 38.000 -0.010 0.000 1.289 35 I HN 0.488 nan 8.210 nan 0.000 0.436 36 R N 5.701 126.180 120.500 -0.036 0.000 2.368 36 R HA 0.643 4.983 4.340 0.000 0.000 0.302 36 R C -1.100 175.189 176.300 -0.017 0.000 1.002 36 R CA -0.701 55.379 56.100 -0.034 0.000 0.929 36 R CB 1.326 31.619 30.300 -0.012 0.000 1.073 36 R HN 0.478 nan 8.270 nan 0.000 0.464 37 L N 1.754 122.971 121.223 -0.010 0.000 2.309 37 L HA 0.252 4.592 4.340 0.000 0.000 0.282 37 L C -0.061 176.818 176.870 0.015 0.000 1.036 37 L CA -0.780 54.066 54.840 0.010 0.000 0.806 37 L CB 1.475 43.556 42.059 0.037 0.000 1.220 37 L HN 0.454 nan 8.230 nan 0.000 0.429 38 D N 1.463 121.873 120.400 0.016 0.000 2.393 38 D HA 0.087 4.727 4.640 0.000 0.000 0.232 38 D C 0.626 176.939 176.300 0.022 0.000 1.192 38 D CA -0.044 53.966 54.000 0.016 0.000 0.882 38 D CB 1.203 42.011 40.800 0.013 0.000 1.038 38 D HN 0.470 nan 8.370 nan 0.000 0.499 39 T N 2.704 117.270 114.554 0.021 0.000 3.129 39 T HA -0.028 4.322 4.350 0.000 0.000 0.251 39 T C 1.278 175.989 174.700 0.017 0.000 1.117 39 T CA 0.337 62.451 62.100 0.023 0.000 1.034 39 T CB 0.191 69.071 68.868 0.019 0.000 0.968 39 T HN 0.629 nan 8.240 nan 0.000 0.526 40 E N 0.326 120.535 120.200 0.015 0.000 2.500 40 E HA 0.046 4.396 4.350 0.000 0.000 0.217 40 E C 1.406 178.013 176.600 0.011 0.000 0.848 40 E CA 0.240 56.647 56.400 0.012 0.000 1.217 40 E CB 0.254 29.959 29.700 0.009 0.000 1.217 40 E HN 0.396 nan 8.360 nan 0.000 0.573 41 T N -2.752 111.809 114.554 0.012 0.000 3.087 41 T HA 0.251 4.601 4.350 0.000 0.000 0.283 41 T C 1.152 175.860 174.700 0.012 0.000 0.956 41 T CA 0.000 62.107 62.100 0.011 0.000 0.894 41 T CB 0.566 69.439 68.868 0.008 0.000 1.160 41 T HN 0.127 nan 8.240 nan 0.000 0.532 42 E N 0.845 121.054 120.200 0.015 0.000 2.475 42 E HA 0.458 4.808 4.350 0.000 0.000 0.205 42 E C 1.255 177.868 176.600 0.022 0.000 0.822 42 E CA 0.676 57.087 56.400 0.017 0.000 1.240 42 E CB 0.652 30.361 29.700 0.015 0.000 1.222 42 E HN 0.510 nan 8.360 nan 0.000 0.581 43 G N 1.015 109.833 108.800 0.029 0.000 2.562 43 G HA2 -0.288 3.672 3.960 0.000 0.000 0.250 43 G HA3 -0.288 3.672 3.960 0.000 0.000 0.250 43 G C -0.315 174.606 174.900 0.034 0.000 1.269 43 G CA -0.184 44.941 45.100 0.042 0.000 0.919 43 G HN 0.257 nan 8.290 nan 0.000 0.574 44 V N 4.274 124.206 119.914 0.029 0.000 2.479 44 V HA 0.357 4.477 4.120 0.000 0.000 0.281 44 V C -0.877 175.211 176.094 -0.010 0.000 1.031 44 V CA -0.180 62.108 62.300 -0.019 0.000 1.038 44 V CB 0.828 32.609 31.823 -0.070 0.000 0.981 44 V HN 0.719 nan 8.190 nan 0.000 0.478 45 P HA 0.104 nan 4.420 nan 0.000 0.267 45 P C 0.795 178.101 177.300 0.011 0.000 1.200 45 P CA 0.024 63.129 63.100 0.009 0.000 0.772 45 P CB 0.738 32.449 31.700 0.018 0.000 0.855 46 S N 1.414 117.128 115.700 0.024 0.000 2.383 46 S HA -0.157 4.313 4.470 0.000 0.000 0.229 46 S C 1.859 176.479 174.600 0.034 0.000 1.030 46 S CA 2.061 60.279 58.200 0.030 0.000 1.002 46 S CB -1.155 62.071 63.200 0.042 0.000 0.829 46 S HN 0.787 nan 8.310 nan 0.000 0.467 47 T N 0.805 115.381 114.554 0.038 0.000 2.867 47 T HA 0.115 4.465 4.350 0.000 0.000 0.268 47 T C 1.906 176.622 174.700 0.026 0.000 1.057 47 T CA 0.956 63.077 62.100 0.036 0.000 1.136 47 T CB -0.467 68.424 68.868 0.037 0.000 0.874 47 T HN 0.365 nan 8.240 nan 0.000 0.466 48 A N 2.111 124.939 122.820 0.014 0.000 1.873 48 A HA 0.122 4.442 4.320 0.000 0.000 0.215 48 A C 2.385 179.960 177.584 -0.015 0.000 1.186 48 A CA 1.117 53.152 52.037 -0.004 0.000 0.616 48 A CB -0.694 18.290 19.000 -0.028 0.000 0.823 48 A HN 0.435 nan 8.150 nan 0.000 0.442 49 I N 0.057 120.618 120.570 -0.014 0.000 2.113 49 I HA -0.284 3.886 4.170 0.000 0.000 0.242 49 I C 2.601 178.720 176.117 0.003 0.000 1.064 49 I CA 1.819 63.113 61.300 -0.010 0.000 1.320 49 I CB -1.281 36.721 38.000 0.002 0.000 1.028 49 I HN 0.379 nan 8.210 nan 0.000 0.406 50 R N 0.065 120.577 120.500 0.020 0.000 2.075 50 R HA -0.147 4.193 4.340 0.000 0.000 0.226 50 R C 2.204 178.526 176.300 0.037 0.000 1.114 50 R CA 1.134 57.254 56.100 0.034 0.000 0.972 50 R CB -0.239 30.090 30.300 0.050 0.000 0.869 50 R HN 0.460 nan 8.270 nan 0.000 0.437 51 E N 1.231 121.455 120.200 0.041 0.000 2.051 51 E HA -0.181 4.169 4.350 0.000 0.000 0.192 51 E C 1.920 178.520 176.600 0.001 0.000 0.991 51 E CA 1.193 57.628 56.400 0.059 0.000 0.799 51 E CB -0.018 29.735 29.700 0.087 0.000 0.748 51 E HN 0.238 nan 8.360 nan 0.000 0.449 52 I N 1.044 121.602 120.570 -0.020 0.000 2.142 52 I HA -0.265 3.905 4.170 0.000 0.000 0.240 52 I C 2.753 178.838 176.117 -0.053 0.000 1.078 52 I CA 1.452 62.717 61.300 -0.058 0.000 1.343 52 I CB -0.454 37.507 38.000 -0.065 0.000 1.046 52 I HN 0.247 nan 8.210 nan 0.000 0.405 53 S N 1.054 116.735 115.700 -0.031 0.000 2.406 53 S HA -0.050 4.420 4.470 0.000 0.000 0.228 53 S C 1.976 176.562 174.600 -0.024 0.000 1.020 53 S CA 0.700 58.886 58.200 -0.024 0.000 0.965 53 S CB -0.656 62.538 63.200 -0.010 0.000 0.798 53 S HN 0.384 nan 8.310 nan 0.000 0.488 54 L N -0.083 121.126 121.223 -0.022 0.000 2.095 54 L HA 0.099 4.439 4.340 0.000 0.000 0.204 54 L C 2.542 179.352 176.870 -0.100 0.000 1.080 54 L CA 0.568 55.393 54.840 -0.026 0.000 0.759 54 L CB -0.509 41.563 42.059 0.022 0.000 0.914 54 L HN 0.297 nan 8.230 nan 0.000 0.439 55 L N 0.801 121.926 121.223 -0.163 0.000 2.141 55 L HA -0.180 4.160 4.340 0.000 0.000 0.209 55 L C 2.451 179.240 176.870 -0.136 0.000 1.094 55 L CA 1.699 56.386 54.840 -0.255 0.000 0.763 55 L CB -0.574 41.346 42.059 -0.232 0.000 0.908 55 L HN 0.303 nan 8.230 nan 0.000 0.437 56 K N -1.586 118.763 120.400 -0.084 0.000 2.487 56 K HA -0.015 4.305 4.320 0.000 0.000 0.192 56 K C 1.234 177.832 176.600 -0.003 0.000 1.027 56 K CA 0.578 56.837 56.287 -0.047 0.000 1.054 56 K CB -0.074 32.397 32.500 -0.048 0.000 0.824 56 K HN 0.376 nan 8.250 nan 0.000 0.510 57 E N 1.048 121.253 120.200 0.009 0.000 2.318 57 E HA 0.090 4.440 4.350 0.000 0.000 0.193 57 E C 0.079 176.781 176.600 0.169 0.000 0.998 57 E CA 0.186 56.626 56.400 0.067 0.000 0.859 57 E CB 0.226 29.956 29.700 0.050 0.000 0.812 57 E HN 0.280 nan 8.360 nan 0.000 0.492 58 L N 2.489 123.787 121.223 0.124 0.000 2.353 58 L HA 0.239 4.579 4.340 0.000 0.000 0.269 58 L C -0.042 176.937 176.870 0.182 0.000 1.085 58 L CA -0.286 54.711 54.840 0.261 0.000 0.938 58 L CB 0.125 42.237 42.059 0.090 0.000 1.312 58 L HN -0.014 nan 8.230 nan 0.000 0.429 59 N N 3.195 122.028 118.700 0.223 0.000 2.414 59 N HA 0.219 4.959 4.740 0.000 0.000 0.256 59 N C -1.211 174.197 175.510 -0.168 0.000 1.029 59 N CA -0.192 52.879 53.050 0.034 0.000 0.948 59 N CB 0.721 39.231 38.487 0.039 0.000 1.102 59 N HN 0.515 nan 8.380 nan 0.000 0.496 60 H N 3.645 122.516 119.070 -0.332 0.000 3.094 60 H HA 0.186 4.742 4.556 0.000 0.000 0.346 60 H C -2.260 172.904 175.328 -0.273 0.000 1.238 60 H CA -0.950 54.795 56.048 -0.505 0.000 1.209 60 H CB 2.438 31.703 29.762 -0.829 0.000 1.911 60 H HN 0.367 nan 8.280 nan 0.000 0.540 61 P HA -0.019 nan 4.420 nan 0.000 0.223 61 P C 0.027 177.334 177.300 0.011 0.000 1.151 61 P CA 0.963 63.968 63.100 -0.158 0.000 0.787 61 P CB 0.445 31.999 31.700 -0.243 0.000 0.788 62 N N -0.403 118.436 118.700 0.231 0.000 2.279 62 N HA 0.249 4.989 4.740 0.000 0.000 0.226 62 N C -0.130 175.397 175.510 0.028 0.000 1.126 62 N CA -0.114 52.989 53.050 0.088 0.000 0.846 62 N CB 0.155 38.665 38.487 0.039 0.000 1.050 62 N HN 0.159 nan 8.380 nan 0.000 0.502 63 I N 0.735 121.336 120.570 0.052 0.000 2.500 63 I HA 0.149 4.319 4.170 0.000 0.000 0.286 63 I C -0.175 175.969 176.117 0.046 0.000 1.063 63 I CA -0.994 60.344 61.300 0.063 0.000 1.062 63 I CB 2.115 40.138 38.000 0.039 0.000 1.223 63 I HN -0.183 nan 8.210 nan 0.000 0.435 64 V N 6.587 126.546 119.914 0.074 0.000 2.843 64 V HA -0.074 4.046 4.120 0.000 0.000 0.305 64 V C 0.332 176.486 176.094 0.099 0.000 1.120 64 V CA 0.669 63.010 62.300 0.068 0.000 1.254 64 V CB 0.895 32.751 31.823 0.055 0.000 0.901 64 V HN 0.759 nan 8.190 nan 0.000 0.503 65 K N 5.231 125.694 120.400 0.104 0.000 2.211 65 K HA 0.456 4.776 4.320 0.000 0.000 0.275 65 K C -0.780 175.872 176.600 0.086 0.000 1.024 65 K CA -0.733 55.593 56.287 0.065 0.000 0.887 65 K CB 1.170 33.688 32.500 0.030 0.000 1.084 65 K HN 0.659 nan 8.250 nan 0.000 0.463 66 L N 6.555 127.758 121.223 -0.033 0.000 2.283 66 L HA 0.207 4.547 4.340 0.000 0.000 0.287 66 L C -0.022 176.748 176.870 -0.166 0.000 1.073 66 L CA 0.375 55.065 54.840 -0.250 0.000 0.822 66 L CB 0.567 42.434 42.059 -0.321 0.000 1.186 66 L HN 0.846 nan 8.230 nan 0.000 0.436 67 L N 3.176 124.308 121.223 -0.153 0.000 2.416 67 L HA 0.348 4.688 4.340 0.000 0.000 0.216 67 L C -0.087 176.748 176.870 -0.058 0.000 1.098 67 L CA 0.245 55.049 54.840 -0.061 0.000 0.840 67 L CB -0.012 42.048 42.059 0.001 0.000 0.981 67 L HN 0.652 nan 8.230 nan 0.000 0.462 68 D N -1.917 118.417 120.400 -0.111 0.000 2.766 68 D HA 0.311 4.951 4.640 0.000 0.000 0.244 68 D C -1.562 174.686 176.300 -0.087 0.000 1.198 68 D CA -0.167 53.799 54.000 -0.056 0.000 0.739 68 D CB 2.232 43.047 40.800 0.024 0.000 1.379 68 D HN -0.351 nan 8.370 nan 0.000 0.437 69 V N 2.253 122.149 119.914 -0.030 0.000 2.588 69 V HA 0.619 4.739 4.120 0.000 0.000 0.304 69 V C -0.450 175.688 176.094 0.073 0.000 1.042 69 V CA -0.624 61.672 62.300 -0.007 0.000 0.877 69 V CB 1.589 33.394 31.823 -0.030 0.000 0.996 69 V HN 0.411 nan 8.190 nan 0.000 0.425 70 I N 4.136 124.793 120.570 0.144 0.000 2.418 70 I HA 0.469 4.639 4.170 0.000 0.000 0.287 70 I C -0.535 175.749 176.117 0.277 0.000 1.008 70 I CA -0.369 61.060 61.300 0.215 0.000 1.104 70 I CB 1.448 39.601 38.000 0.255 0.000 1.264 70 I HN 0.589 nan 8.210 nan 0.000 0.438 71 H N 5.190 124.321 119.070 0.102 0.000 2.736 71 H HA 0.502 5.058 4.556 0.000 0.000 0.271 71 H C -0.113 175.254 175.328 0.064 0.000 1.184 71 H CA -0.617 55.468 56.048 0.062 0.000 1.378 71 H CB 0.531 30.313 29.762 0.033 0.000 1.428 71 H HN 0.761 nan 8.280 nan 0.000 0.500 72 T N 0.100 114.767 114.554 0.187 0.000 2.924 72 T HA 0.142 4.492 4.350 0.000 0.000 0.301 72 T C 1.376 176.064 174.700 -0.021 0.000 1.120 72 T CA -0.342 61.797 62.100 0.065 0.000 0.940 72 T CB 1.037 69.982 68.868 0.128 0.000 1.591 72 T HN 0.413 nan 8.240 nan 0.000 0.578 73 E N 0.747 120.942 120.200 -0.010 0.000 2.038 73 E HA -0.141 4.209 4.350 0.000 0.000 0.195 73 E C 1.741 178.348 176.600 0.012 0.000 1.000 73 E CA 1.986 58.372 56.400 -0.023 0.000 0.803 73 E CB -0.112 29.585 29.700 -0.004 0.000 0.750 73 E HN 0.669 nan 8.360 nan 0.000 0.448 74 N N -1.063 117.656 118.700 0.032 0.000 2.257 74 N HA 0.066 4.806 4.740 0.000 0.000 0.200 74 N C -0.432 175.083 175.510 0.008 0.000 1.163 74 N CA 0.046 53.112 53.050 0.028 0.000 0.891 74 N CB 0.764 39.264 38.487 0.021 0.000 1.067 74 N HN -0.099 nan 8.380 nan 0.000 0.497 75 K N 1.122 121.518 120.400 -0.008 0.000 2.207 75 K HA 0.457 4.777 4.320 0.000 0.000 0.255 75 K C -1.040 175.471 176.600 -0.148 0.000 0.941 75 K CA -0.495 55.689 56.287 -0.172 0.000 0.825 75 K CB 2.208 34.521 32.500 -0.312 0.000 1.119 75 K HN -0.081 nan 8.250 nan 0.000 0.430 76 L N 3.342 124.408 121.223 -0.263 0.000 2.325 76 L HA 0.468 4.808 4.340 0.000 0.000 0.281 76 L C -1.760 174.937 176.870 -0.289 0.000 1.004 76 L CA -0.354 54.375 54.840 -0.185 0.000 0.823 76 L CB 0.516 42.467 42.059 -0.180 0.000 1.236 76 L HN 0.550 nan 8.230 nan 0.000 0.415 77 Y N 5.330 125.650 120.300 0.034 0.000 2.341 77 Y HA 0.578 5.128 4.550 0.000 0.000 0.337 77 Y C -0.349 175.530 175.900 -0.035 0.000 1.014 77 Y CA -0.830 57.281 58.100 0.019 0.000 1.111 77 Y CB 1.546 40.016 38.460 0.015 0.000 1.194 77 Y HN 0.339 nan 8.280 nan 0.000 0.462 78 L N 4.682 125.971 121.223 0.110 0.000 2.296 78 L HA 0.552 4.892 4.340 0.000 0.000 0.286 78 L C -0.804 175.989 176.870 -0.128 0.000 1.023 78 L CA -1.095 53.685 54.840 -0.101 0.000 0.812 78 L CB 1.337 43.296 42.059 -0.166 0.000 1.223 78 L HN 0.345 nan 8.230 nan 0.000 0.421 79 V N 3.887 123.646 119.914 -0.258 0.000 2.347 79 V HA 0.419 4.539 4.120 0.000 0.000 0.280 79 V C -0.218 175.727 176.094 -0.248 0.000 1.021 79 V CA -0.246 61.952 62.300 -0.171 0.000 0.847 79 V CB 1.041 32.793 31.823 -0.117 0.000 0.990 79 V HN 0.401 nan 8.190 nan 0.000 0.444 80 F N 1.990 121.931 119.950 -0.014 0.000 2.541 80 F HA 0.512 5.039 4.527 0.000 0.000 0.331 80 F C 0.782 176.595 175.800 0.021 0.000 1.057 80 F CA -1.187 56.810 58.000 -0.005 0.000 0.975 80 F CB 1.113 40.100 39.000 -0.021 0.000 1.246 80 F HN 0.600 nan 8.300 nan 0.000 0.484 81 E N 0.636 120.973 120.200 0.228 0.000 2.392 81 E HA 0.109 4.459 4.350 0.000 0.000 0.264 81 E C -1.170 175.517 176.600 0.146 0.000 1.024 81 E CA -0.334 56.158 56.400 0.154 0.000 0.903 81 E CB 0.617 30.371 29.700 0.090 0.000 0.963 81 E HN 0.483 nan 8.360 nan 0.000 0.432 82 F N 3.373 123.314 119.950 -0.015 0.000 2.420 82 F HA 0.340 4.867 4.527 0.000 0.000 0.352 82 F C -1.142 174.546 175.800 -0.187 0.000 1.108 82 F CA -0.615 57.337 58.000 -0.080 0.000 1.162 82 F CB 0.465 39.422 39.000 -0.072 0.000 1.118 82 F HN 0.394 nan 8.300 nan 0.000 0.510 83 L N 5.483 126.208 121.223 -0.830 0.000 2.303 83 L HA 0.352 4.692 4.340 0.000 0.000 0.266 83 L C 0.508 176.705 176.870 -1.122 0.000 1.011 83 L CA -0.428 53.935 54.840 -0.794 0.000 0.818 83 L CB 1.679 43.488 42.059 -0.417 0.000 1.326 83 L HN 0.640 nan 8.230 nan 0.000 0.435 84 H N -1.057 117.784 119.070 -0.381 0.000 2.525 84 H HA 0.244 4.800 4.556 0.000 0.000 0.275 84 H C -0.113 175.113 175.328 -0.169 0.000 0.984 84 H CA 0.352 56.284 56.048 -0.194 0.000 1.264 84 H CB 0.503 30.262 29.762 -0.005 0.000 1.432 84 H HN 0.450 nan 8.280 nan 0.000 0.549 85 Q N 0.791 120.525 119.800 -0.111 0.000 2.617 85 Q HA 0.122 4.462 4.340 0.000 0.000 0.270 85 Q C -1.862 174.072 176.000 -0.111 0.000 0.967 85 Q CA -0.886 54.879 55.803 -0.063 0.000 0.887 85 Q CB 1.586 30.330 28.738 0.010 0.000 1.516 85 Q HN 0.270 nan 8.270 nan 0.000 0.395 86 D N 1.426 121.779 120.400 -0.079 0.000 2.388 86 D HA 0.146 4.786 4.640 0.000 0.000 0.254 86 D C 0.606 176.891 176.300 -0.025 0.000 1.111 86 D CA -0.641 53.307 54.000 -0.087 0.000 0.993 86 D CB 0.802 41.553 40.800 -0.081 0.000 1.118 86 D HN 0.472 nan 8.370 nan 0.000 0.502 87 L N -0.066 121.132 121.223 -0.041 0.000 2.376 87 L HA 0.046 4.386 4.340 0.000 0.000 0.219 87 L C 1.917 178.858 176.870 0.119 0.000 1.133 87 L CA 1.433 56.300 54.840 0.046 0.000 0.816 87 L CB -0.677 41.368 42.059 -0.023 0.000 0.933 87 L HN 0.594 nan 8.230 nan 0.000 0.449 88 K N -0.056 120.379 120.400 0.059 0.000 2.031 88 K HA -0.232 4.088 4.320 0.000 0.000 0.205 88 K C 2.198 178.850 176.600 0.085 0.000 1.049 88 K CA 1.526 57.853 56.287 0.068 0.000 0.939 88 K CB -0.051 32.469 32.500 0.034 0.000 0.717 88 K HN 0.316 nan 8.250 nan 0.000 0.438 89 K N -0.363 120.087 120.400 0.085 0.000 2.217 89 K HA -0.127 4.193 4.320 0.000 0.000 0.202 89 K C 1.894 178.575 176.600 0.135 0.000 1.051 89 K CA 0.813 57.151 56.287 0.085 0.000 0.952 89 K CB -0.123 32.418 32.500 0.068 0.000 0.736 89 K HN 0.110 nan 8.250 nan 0.000 0.453 90 F N 1.104 121.064 119.950 0.017 0.000 2.234 90 F HA 0.044 4.571 4.527 0.000 0.000 0.296 90 F C 1.842 177.669 175.800 0.045 0.000 1.089 90 F CA 1.104 59.123 58.000 0.032 0.000 1.343 90 F CB -0.011 39.027 39.000 0.063 0.000 1.040 90 F HN -0.065 nan 8.300 nan 0.000 0.498 91 M N -0.197 119.454 119.600 0.085 0.000 2.213 91 M HA -0.191 4.289 4.480 0.000 0.000 0.263 91 M C 1.892 178.157 176.300 -0.059 0.000 1.062 91 M CA 1.689 56.981 55.300 -0.012 0.000 1.105 91 M CB -0.575 32.076 32.600 0.086 0.000 1.385 91 M HN 0.156 nan 8.290 nan 0.000 0.417 92 D N 0.482 120.871 120.400 -0.019 0.000 2.123 92 D HA -0.048 4.592 4.640 0.000 0.000 0.200 92 D C 1.816 178.082 176.300 -0.058 0.000 0.976 92 D CA 1.438 55.427 54.000 -0.018 0.000 0.831 92 D CB 0.172 40.980 40.800 0.014 0.000 0.974 92 D HN 0.260 nan 8.370 nan 0.000 0.469 93 A N -0.243 122.528 122.820 -0.082 0.000 2.125 93 A HA -0.035 4.285 4.320 0.000 0.000 0.219 93 A C 1.963 179.445 177.584 -0.170 0.000 1.156 93 A CA 1.165 53.140 52.037 -0.103 0.000 0.671 93 A CB -0.061 18.889 19.000 -0.084 0.000 0.794 93 A HN 0.187 nan 8.150 nan 0.000 0.459 94 S N -0.891 114.659 115.700 -0.251 0.000 2.601 94 S HA 0.449 4.919 4.470 0.000 0.000 0.244 94 S C 1.485 175.992 174.600 -0.154 0.000 1.001 94 S CA 0.228 58.267 58.200 -0.269 0.000 0.984 94 S CB 0.512 63.410 63.200 -0.503 0.000 0.842 94 S HN 0.685 nan 8.310 nan 0.000 0.474 95 A N 1.368 124.126 122.820 -0.103 0.000 1.968 95 A HA 0.038 4.358 4.320 0.000 0.000 0.217 95 A C 1.940 179.490 177.584 -0.057 0.000 1.169 95 A CA 0.928 52.925 52.037 -0.068 0.000 0.638 95 A CB -0.375 18.598 19.000 -0.045 0.000 0.812 95 A HN 0.480 nan 8.150 nan 0.000 0.446 96 L N 0.456 121.647 121.223 -0.054 0.000 1.961 96 L HA -0.098 4.242 4.340 0.000 0.000 0.209 96 L C 2.623 179.468 176.870 -0.042 0.000 1.075 96 L CA 3.265 58.081 54.840 -0.040 0.000 0.749 96 L CB -1.342 40.699 42.059 -0.031 0.000 0.890 96 L HN 0.456 nan 8.230 nan 0.000 0.433 97 T N -2.252 112.274 114.554 -0.046 0.000 2.904 97 T HA 0.384 4.734 4.350 0.000 0.000 0.267 97 T C 1.087 175.759 174.700 -0.046 0.000 1.059 97 T CA 0.482 62.559 62.100 -0.038 0.000 1.137 97 T CB -1.103 67.748 68.868 -0.028 0.000 0.879 97 T HN 1.114 nan 8.240 nan 0.000 0.467 98 G N 0.889 109.648 108.800 -0.068 0.000 2.712 98 G HA2 -0.055 3.905 3.960 0.000 0.000 0.686 98 G HA3 -0.055 3.905 3.960 0.000 0.000 0.686 98 G C -0.684 174.171 174.900 -0.075 0.000 1.321 98 G CA -0.608 44.452 45.100 -0.067 0.000 0.813 98 G HN 0.616 nan 8.290 nan 0.000 0.599 99 I N 2.282 122.818 120.570 -0.056 0.000 2.371 99 I HA 0.233 4.403 4.170 0.000 0.000 0.290 99 I C -1.582 174.548 176.117 0.021 0.000 1.028 99 I CA -1.750 59.542 61.300 -0.013 0.000 1.345 99 I CB 1.328 39.368 38.000 0.066 0.000 1.407 99 I HN 0.232 nan 8.210 nan 0.000 0.501 100 P HA 0.019 nan 4.420 nan 0.000 0.262 100 P C 0.846 178.165 177.300 0.032 0.000 1.182 100 P CA 0.049 63.162 63.100 0.022 0.000 0.761 100 P CB 0.551 32.263 31.700 0.020 0.000 0.795 101 L N 5.223 126.468 121.223 0.037 0.000 2.043 101 L HA -0.169 4.171 4.340 0.000 0.000 0.212 101 L C -0.565 176.337 176.870 0.053 0.000 1.075 101 L CA 2.016 56.898 54.840 0.071 0.000 0.752 101 L CB -1.861 40.239 42.059 0.068 0.000 0.891 101 L HN 0.422 nan 8.230 nan 0.000 0.432 102 P HA -0.205 nan 4.420 nan 0.000 0.216 102 P C 1.733 179.005 177.300 -0.045 0.000 1.150 102 P CA 1.228 64.310 63.100 -0.030 0.000 0.837 102 P CB 0.078 31.756 31.700 -0.036 0.000 0.786 103 L N -1.225 119.960 121.223 -0.064 0.000 2.131 103 L HA -0.013 4.327 4.340 0.000 0.000 0.206 103 L C 2.155 178.898 176.870 -0.211 0.000 1.087 103 L CA 1.404 56.123 54.840 -0.201 0.000 0.767 103 L CB -0.895 41.038 42.059 -0.210 0.000 0.917 103 L HN -0.141 nan 8.230 nan 0.000 0.441 104 I N -0.574 120.001 120.570 0.007 0.000 2.226 104 I HA -0.323 3.847 4.170 0.000 0.000 0.245 104 I C 2.512 178.785 176.117 0.260 0.000 1.100 104 I CA 1.405 62.814 61.300 0.180 0.000 1.374 104 I CB -0.366 37.803 38.000 0.282 0.000 1.057 104 I HN 0.277 nan 8.210 nan 0.000 0.413 105 K N 0.563 121.097 120.400 0.222 0.000 2.026 105 K HA -0.225 4.095 4.320 0.000 0.000 0.208 105 K C 2.384 179.163 176.600 0.298 0.000 1.048 105 K CA 1.841 58.269 56.287 0.235 0.000 0.929 105 K CB -0.128 32.317 32.500 -0.092 0.000 0.713 105 K HN 0.131 nan 8.250 nan 0.000 0.439 106 S N -0.376 115.410 115.700 0.143 0.000 2.359 106 S HA -0.194 4.276 4.470 0.000 0.000 0.222 106 S C 1.968 176.783 174.600 0.357 0.000 1.038 106 S CA 1.346 59.652 58.200 0.177 0.000 1.051 106 S CB -0.430 62.786 63.200 0.027 0.000 0.944 106 S HN 0.382 nan 8.310 nan 0.000 0.433 107 Y N 1.040 121.438 120.300 0.162 0.000 2.145 107 Y HA -0.006 4.545 4.550 0.000 0.000 0.286 107 Y C 2.337 178.305 175.900 0.113 0.000 1.145 107 Y CA 0.746 58.914 58.100 0.113 0.000 1.148 107 Y CB -1.306 37.213 38.460 0.098 0.000 0.981 107 Y HN 0.335 nan 8.280 nan 0.000 0.507 108 L N -0.922 120.508 121.223 0.345 0.000 2.275 108 L HA -0.142 4.198 4.340 0.000 0.000 0.215 108 L C 2.084 179.087 176.870 0.223 0.000 1.119 108 L CA 1.232 56.202 54.840 0.217 0.000 0.790 108 L CB -0.904 41.202 42.059 0.077 0.000 0.919 108 L HN 0.098 nan 8.230 nan 0.000 0.443 109 F N -0.035 119.970 119.950 0.092 0.000 2.128 109 F HA -0.136 4.391 4.527 0.000 0.000 0.295 109 F C 2.409 178.075 175.800 -0.224 0.000 1.100 109 F CA 1.685 59.459 58.000 -0.377 0.000 1.260 109 F CB -0.292 38.553 39.000 -0.258 0.000 1.009 109 F HN 0.145 nan 8.300 nan 0.000 0.476 110 Q N 0.310 120.104 119.800 -0.010 0.000 2.050 110 Q HA -0.190 4.150 4.340 0.000 0.000 0.202 110 Q C 2.370 178.272 176.000 -0.164 0.000 0.980 110 Q CA 2.068 57.808 55.803 -0.104 0.000 0.840 110 Q CB -0.397 28.373 28.738 0.052 0.000 0.898 110 Q HN 0.462 nan 8.270 nan 0.000 0.424 111 L N 0.299 121.456 121.223 -0.110 0.000 2.042 111 L HA -0.220 4.120 4.340 0.000 0.000 0.210 111 L C 2.265 179.018 176.870 -0.195 0.000 1.076 111 L CA 0.950 55.704 54.840 -0.143 0.000 0.749 111 L CB -0.386 41.609 42.059 -0.107 0.000 0.893 111 L HN 0.281 nan 8.230 nan 0.000 0.432 112 L N -0.921 120.171 121.223 -0.218 0.000 2.275 112 L HA -0.202 4.138 4.340 0.000 0.000 0.215 112 L C 2.616 179.307 176.870 -0.298 0.000 1.119 112 L CA 0.945 55.639 54.840 -0.244 0.000 0.790 112 L CB -0.310 41.600 42.059 -0.248 0.000 0.919 112 L HN 0.349 nan 8.230 nan 0.000 0.443 113 Q N -0.525 119.059 119.800 -0.359 0.000 2.020 113 Q HA -0.105 4.235 4.340 0.000 0.000 0.198 113 Q C 2.355 178.116 176.000 -0.398 0.000 0.974 113 Q CA 1.358 56.966 55.803 -0.324 0.000 0.829 113 Q CB -0.398 28.166 28.738 -0.291 0.000 0.894 113 Q HN 0.563 nan 8.270 nan 0.000 0.433 114 G N 0.999 109.551 108.800 -0.413 0.000 2.442 114 G HA2 -0.266 3.694 3.960 0.000 0.000 0.219 114 G HA3 -0.266 3.694 3.960 0.000 0.000 0.219 114 G C 1.352 176.081 174.900 -0.284 0.000 1.141 114 G CA 0.687 45.505 45.100 -0.469 0.000 0.763 114 G HN 0.192 nan 8.290 nan 0.000 0.554 115 L N 0.921 121.982 121.223 -0.270 0.000 2.095 115 L HA 0.310 4.650 4.340 0.000 0.000 0.204 115 L C 3.102 179.729 176.870 -0.404 0.000 1.080 115 L CA 1.782 56.420 54.840 -0.337 0.000 0.759 115 L CB -0.517 41.331 42.059 -0.352 0.000 0.914 115 L HN 0.218 nan 8.230 nan 0.000 0.439 116 A N -1.280 121.380 122.820 -0.267 0.000 1.972 116 A HA -0.259 4.061 4.320 0.000 0.000 0.219 116 A C 2.208 179.744 177.584 -0.079 0.000 1.169 116 A CA 1.796 53.744 52.037 -0.148 0.000 0.635 116 A CB -0.988 17.957 19.000 -0.092 0.000 0.810 116 A HN 0.497 nan 8.150 nan 0.000 0.446 117 F N -0.025 119.743 119.950 -0.303 0.000 2.163 117 F HA -0.142 4.385 4.527 0.000 0.000 0.297 117 F C 2.502 178.106 175.800 -0.327 0.000 1.094 117 F CA 1.285 59.074 58.000 -0.352 0.000 1.290 117 F CB -0.554 38.134 39.000 -0.519 0.000 1.017 117 F HN 0.301 nan 8.300 nan 0.000 0.483 118 C N 0.134 119.388 119.300 -0.077 0.000 2.388 118 C HA -0.265 4.195 4.460 0.000 0.000 0.277 118 C C 2.719 177.806 174.990 0.162 0.000 1.210 118 C CA 1.805 60.853 59.018 0.051 0.000 1.743 118 C CB -1.762 26.102 27.740 0.208 0.000 2.047 118 C HN 0.529 nan 8.230 nan 0.000 0.458 119 H N 0.545 119.675 119.070 0.099 0.000 2.457 119 H HA -0.108 4.448 4.556 0.000 0.000 0.294 119 H C 2.396 177.814 175.328 0.150 0.000 1.064 119 H CA 1.354 57.544 56.048 0.236 0.000 1.330 119 H CB -0.045 29.834 29.762 0.194 0.000 1.395 119 H HN 0.621 nan 8.280 nan 0.000 0.541 120 S N 0.335 116.120 115.700 0.141 0.000 2.489 120 S HA -0.107 4.363 4.470 0.000 0.000 0.228 120 S C 0.858 175.565 174.600 0.178 0.000 0.995 120 S CA 0.610 58.872 58.200 0.104 0.000 0.934 120 S CB -0.070 63.162 63.200 0.053 0.000 0.771 120 S HN 0.448 nan 8.310 nan 0.000 0.522 121 H N 2.323 121.254 119.070 -0.232 0.000 2.550 121 H HA 0.406 4.962 4.556 0.000 0.000 0.304 121 H C 0.172 175.360 175.328 -0.232 0.000 1.086 121 H CA -0.372 55.524 56.048 -0.254 0.000 1.089 121 H CB -0.571 28.998 29.762 -0.321 0.000 1.528 121 H HN 0.513 nan 8.280 nan 0.000 0.539 122 R N -1.332 119.019 120.500 -0.248 0.000 3.109 122 R HA -0.135 4.205 4.340 0.000 0.000 0.241 122 R C -1.452 174.672 176.300 -0.293 0.000 0.882 122 R CA 0.320 55.901 56.100 -0.865 0.000 0.604 122 R CB -3.137 26.585 30.300 -0.964 0.000 1.040 122 R HN 0.082 nan 8.270 nan 0.000 0.480 123 V N 1.944 122.028 119.914 0.283 0.000 2.531 123 V HA 0.425 4.545 4.120 0.000 0.000 0.301 123 V C 0.505 176.951 176.094 0.587 0.000 1.034 123 V CA -0.917 61.640 62.300 0.427 0.000 0.865 123 V CB 1.852 33.864 31.823 0.315 0.000 0.995 123 V HN 0.374 nan 8.190 nan 0.000 0.424 124 L N 4.062 125.531 121.223 0.409 0.000 2.326 124 L HA 0.441 4.781 4.340 0.000 0.000 0.278 124 L C 1.382 178.331 176.870 0.131 0.000 1.092 124 L CA -0.508 54.428 54.840 0.160 0.000 0.810 124 L CB 0.944 42.964 42.059 -0.066 0.000 1.153 124 L HN 0.757 nan 8.230 nan 0.000 0.439 125 H N 4.041 123.113 119.070 0.004 0.000 2.344 125 H HA 0.064 4.620 4.556 0.000 0.000 0.307 125 H C 0.876 176.068 175.328 -0.227 0.000 1.057 125 H CA 1.264 57.183 56.048 -0.215 0.000 1.373 125 H CB 0.578 30.128 29.762 -0.354 0.000 1.421 125 H HN 0.621 nan 8.280 nan 0.000 0.532 126 R N -0.540 119.987 120.500 0.046 0.000 3.840 126 R HA -0.169 4.171 4.340 0.000 0.000 0.464 126 R C -0.488 175.806 176.300 -0.009 0.000 0.986 126 R CA 1.207 57.261 56.100 -0.077 0.000 1.305 126 R CB -1.569 28.551 30.300 -0.300 0.000 1.950 126 R HN 0.328 nan 8.270 nan 0.000 0.526 127 D N 0.512 121.017 120.400 0.176 0.000 2.908 127 D HA 0.227 4.867 4.640 0.000 0.000 0.361 127 D C -0.548 175.759 176.300 0.013 0.000 1.416 127 D CA -0.177 53.874 54.000 0.086 0.000 0.796 127 D CB 0.308 41.112 40.800 0.007 0.000 1.185 127 D HN 0.111 nan 8.370 nan 0.000 0.451 128 L N 2.301 123.442 121.223 -0.137 0.000 2.407 128 L HA 0.236 4.576 4.340 0.000 0.000 0.282 128 L C 0.564 177.225 176.870 -0.348 0.000 1.110 128 L CA 0.328 54.953 54.840 -0.358 0.000 0.863 128 L CB 0.008 41.864 42.059 -0.338 0.000 1.207 128 L HN 0.079 nan 8.230 nan 0.000 0.454 129 K N 2.772 122.941 120.400 -0.385 0.000 2.536 129 K HA 0.499 4.819 4.320 0.000 0.000 0.269 129 K C -2.755 173.634 176.600 -0.351 0.000 0.965 129 K CA -1.751 54.195 56.287 -0.568 0.000 0.860 129 K CB 1.823 34.076 32.500 -0.412 0.000 1.423 129 K HN -0.156 nan 8.250 nan 0.000 0.438 130 P HA -0.270 nan 4.420 nan 0.000 0.216 130 P C 0.975 178.214 177.300 -0.101 0.000 1.150 130 P CA 1.609 64.629 63.100 -0.134 0.000 0.843 130 P CB 0.117 31.805 31.700 -0.020 0.000 0.787 131 Q N -1.828 117.918 119.800 -0.090 0.000 2.403 131 Q HA 0.069 4.409 4.340 0.000 0.000 0.203 131 Q C 0.856 176.795 176.000 -0.103 0.000 0.932 131 Q CA 0.431 56.189 55.803 -0.074 0.000 0.945 131 Q CB -0.460 28.251 28.738 -0.045 0.000 1.045 131 Q HN 0.100 nan 8.270 nan 0.000 0.511 132 N N 0.314 118.934 118.700 -0.132 0.000 2.236 132 N HA 0.224 4.964 4.740 0.000 0.000 0.196 132 N C -0.689 174.720 175.510 -0.168 0.000 1.114 132 N CA 0.192 53.159 53.050 -0.140 0.000 0.859 132 N CB 0.591 39.004 38.487 -0.124 0.000 0.982 132 N HN 0.261 nan 8.380 nan 0.000 0.493 133 L N 1.205 122.320 121.223 -0.180 0.000 2.307 133 L HA 0.501 4.841 4.340 0.000 0.000 0.284 133 L C -0.312 176.438 176.870 -0.199 0.000 1.023 133 L CA -0.548 54.173 54.840 -0.199 0.000 0.810 133 L CB 1.651 43.581 42.059 -0.215 0.000 1.231 133 L HN -0.257 nan 8.230 nan 0.000 0.423 134 L N 4.903 125.999 121.223 -0.212 0.000 2.342 134 L HA 0.678 5.018 4.340 0.000 0.000 0.271 134 L C -0.378 176.339 176.870 -0.254 0.000 1.008 134 L CA -0.804 53.902 54.840 -0.222 0.000 0.818 134 L CB 2.226 44.152 42.059 -0.222 0.000 1.296 134 L HN 0.572 nan 8.230 nan 0.000 0.427 135 I N -0.473 119.951 120.570 -0.243 0.000 2.608 135 I HA 0.586 4.756 4.170 0.000 0.000 0.295 135 I C -0.957 175.103 176.117 -0.095 0.000 1.049 135 I CA -0.714 60.446 61.300 -0.234 0.000 1.063 135 I CB 2.072 39.872 38.000 -0.334 0.000 1.248 135 I HN 0.590 nan 8.210 nan 0.000 0.424 136 N N 1.972 120.673 118.700 0.002 0.000 2.671 136 N HA 0.341 5.081 4.740 0.000 0.000 0.303 136 N C 0.641 176.244 175.510 0.155 0.000 1.277 136 N CA -0.177 53.027 53.050 0.257 0.000 0.933 136 N CB 0.462 39.073 38.487 0.207 0.000 1.190 136 N HN 0.744 nan 8.380 nan 0.000 0.600 137 T N -4.125 110.495 114.554 0.111 0.000 3.113 137 T HA 0.117 4.467 4.350 0.000 0.000 0.256 137 T C 0.476 175.180 174.700 0.007 0.000 1.131 137 T CA 0.679 62.742 62.100 -0.063 0.000 1.074 137 T CB -0.207 68.510 68.868 -0.251 0.000 0.944 137 T HN 0.452 nan 8.240 nan 0.000 0.516 138 E N 0.893 121.125 120.200 0.053 0.000 2.479 138 E HA 0.402 4.752 4.350 0.000 0.000 0.193 138 E C 1.485 178.119 176.600 0.058 0.000 1.049 138 E CA 0.494 56.924 56.400 0.050 0.000 0.870 138 E CB -0.074 29.660 29.700 0.056 0.000 0.944 138 E HN 0.623 nan 8.360 nan 0.000 0.492 139 G N -0.460 108.385 108.800 0.075 0.000 2.163 139 G HA2 -0.205 3.755 3.960 0.000 0.000 0.213 139 G HA3 -0.205 3.755 3.960 0.000 0.000 0.213 139 G C 0.366 175.386 174.900 0.200 0.000 0.991 139 G CA -0.103 45.071 45.100 0.124 0.000 0.653 139 G HN 0.472 nan 8.290 nan 0.000 0.518 140 A N -0.195 122.691 122.820 0.111 0.000 2.316 140 A HA 0.852 5.172 4.320 0.000 0.000 0.284 140 A C -0.045 177.506 177.584 -0.055 0.000 1.115 140 A CA -0.070 52.003 52.037 0.059 0.000 0.812 140 A CB 1.013 20.026 19.000 0.021 0.000 1.064 140 A HN 1.329 nan 8.150 nan 0.000 0.489 141 I N 0.695 121.188 120.570 -0.128 0.000 2.582 141 I HA 0.530 4.700 4.170 0.000 0.000 0.292 141 I C -1.013 174.996 176.117 -0.180 0.000 1.066 141 I CA -0.614 60.506 61.300 -0.301 0.000 1.053 141 I CB 1.831 39.444 38.000 -0.645 0.000 1.241 141 I HN 0.716 nan 8.210 nan 0.000 0.421 142 K N 7.232 127.529 120.400 -0.172 0.000 2.422 142 K HA 0.540 4.860 4.320 0.000 0.000 0.251 142 K C -1.336 175.208 176.600 -0.094 0.000 0.933 142 K CA -0.760 55.467 56.287 -0.100 0.000 0.798 142 K CB 2.511 34.973 32.500 -0.063 0.000 1.238 142 K HN 0.501 nan 8.250 nan 0.000 0.428 143 L N 2.406 123.606 121.223 -0.038 0.000 2.455 143 L HA 0.338 4.678 4.340 0.000 0.000 0.272 143 L C 0.243 177.217 176.870 0.173 0.000 1.174 143 L CA 0.055 54.892 54.840 -0.004 0.000 0.869 143 L CB 0.524 42.618 42.059 0.059 0.000 1.130 143 L HN 0.777 nan 8.230 nan 0.000 0.474 144 A N 2.113 124.989 122.820 0.094 0.000 2.524 144 A HA 0.557 4.877 4.320 0.000 0.000 0.286 144 A C -0.548 177.123 177.584 0.145 0.000 1.203 144 A CA -0.421 51.707 52.037 0.152 0.000 0.736 144 A CB 1.227 20.183 19.000 -0.074 0.000 1.322 144 A HN 0.720 nan 8.150 nan 0.000 0.424 145 D N -1.522 118.916 120.400 0.064 0.000 3.357 145 D HA -0.148 4.492 4.640 0.000 0.000 0.238 145 D C -0.819 175.420 176.300 -0.103 0.000 1.126 145 D CA 0.606 54.585 54.000 -0.036 0.000 0.984 145 D CB -1.153 39.583 40.800 -0.106 0.000 0.925 145 D HN 0.420 nan 8.370 nan 0.000 0.414 146 F N 0.353 120.199 119.950 -0.172 0.000 2.701 146 F HA 0.338 4.865 4.527 0.000 0.000 0.295 146 F C 2.252 177.928 175.800 -0.208 0.000 1.165 146 F CA 0.287 58.116 58.000 -0.286 0.000 1.399 146 F CB 0.339 39.254 39.000 -0.140 0.000 0.996 146 F HN 0.349 nan 8.300 nan 0.000 0.513 147 G N 0.093 108.854 108.800 -0.065 0.000 2.450 147 G HA2 -0.198 3.762 3.960 0.000 0.000 0.220 147 G HA3 -0.198 3.762 3.960 0.000 0.000 0.220 147 G C 1.462 176.323 174.900 -0.064 0.000 1.130 147 G CA 0.590 45.664 45.100 -0.045 0.000 0.760 147 G HN 0.406 nan 8.290 nan 0.000 0.557 148 L N 0.576 121.706 121.223 -0.156 0.000 2.628 148 L HA 0.391 4.731 4.340 0.000 0.000 0.229 148 L C 1.441 178.206 176.870 -0.174 0.000 1.137 148 L CA -0.469 54.271 54.840 -0.167 0.000 0.909 148 L CB -0.023 41.904 42.059 -0.220 0.000 1.137 148 L HN 0.197 nan 8.230 nan 0.000 0.470 149 A N 1.051 123.781 122.820 -0.150 0.000 2.407 149 A HA 0.560 4.880 4.320 0.000 0.000 0.248 149 A C 0.080 177.687 177.584 0.038 0.000 1.082 149 A CA -0.055 51.942 52.037 -0.066 0.000 0.785 149 A CB 0.399 19.454 19.000 0.091 0.000 1.020 149 A HN 0.201 nan 8.150 nan 0.000 0.489 150 R N 0.356 120.902 120.500 0.077 0.000 2.686 150 R HA 0.580 4.920 4.340 0.000 0.000 0.283 150 R C -0.552 175.866 176.300 0.197 0.000 0.978 150 R CA -0.466 55.707 56.100 0.121 0.000 0.897 150 R CB 2.051 32.418 30.300 0.112 0.000 1.192 150 R HN 0.868 nan 8.270 nan 0.000 0.457 151 A N 2.678 125.592 122.820 0.156 0.000 2.409 151 A HA 0.356 4.676 4.320 0.000 0.000 0.262 151 A C 0.203 177.906 177.584 0.198 0.000 1.113 151 A CA -0.240 51.875 52.037 0.129 0.000 0.790 151 A CB -0.360 18.664 19.000 0.040 0.000 1.046 151 A HN 0.665 nan 8.150 nan 0.000 0.496 152 F N 1.391 121.361 119.950 0.033 0.000 2.850 152 F HA 0.459 4.986 4.527 0.000 0.000 0.306 152 F C 1.178 176.981 175.800 0.005 0.000 1.162 152 F CA -0.559 57.456 58.000 0.025 0.000 1.327 152 F CB -0.383 38.630 39.000 0.022 0.000 0.953 152 F HN 0.470 nan 8.300 nan 0.000 0.507 153 G N 0.724 109.436 108.800 -0.146 0.000 2.462 153 G HA2 -0.030 3.930 3.960 0.000 0.000 0.220 153 G HA3 -0.030 3.930 3.960 0.000 0.000 0.220 153 G C 0.410 175.296 174.900 -0.024 0.000 1.121 153 G CA 0.939 45.964 45.100 -0.125 0.000 0.758 153 G HN 0.280 nan 8.290 nan 0.000 0.559 154 V N 1.138 121.068 119.914 0.027 0.000 2.628 154 V HA 0.360 4.480 4.120 0.000 0.000 0.306 154 V C -2.146 173.999 176.094 0.084 0.000 1.045 154 V CA -1.786 60.537 62.300 0.038 0.000 0.905 154 V CB 2.256 34.100 31.823 0.034 0.000 0.997 154 V HN -0.041 nan 8.190 nan 0.000 0.436 155 P HA 0.082 nan 4.420 nan 0.000 0.265 155 P C -0.667 176.720 177.300 0.146 0.000 1.193 155 P CA 0.063 63.157 63.100 -0.010 0.000 0.765 155 P CB 0.367 31.834 31.700 -0.388 0.000 0.823 156 V N 5.006 125.074 119.914 0.256 0.000 2.406 156 V HA 0.212 4.332 4.120 0.000 0.000 0.272 156 V C 0.973 177.380 176.094 0.520 0.000 1.043 156 V CA -0.299 62.214 62.300 0.356 0.000 0.915 156 V CB 0.445 32.461 31.823 0.321 0.000 0.988 156 V HN 0.474 nan 8.190 nan 0.000 0.466 157 R N 3.171 123.924 120.500 0.422 0.000 2.490 157 R HA 0.382 4.722 4.340 0.000 0.000 0.278 157 R C 0.271 176.720 176.300 0.248 0.000 1.069 157 R CA -0.374 55.876 56.100 0.250 0.000 1.080 157 R CB 0.952 31.322 30.300 0.118 0.000 1.030 157 R HN 0.841 nan 8.270 nan 0.000 0.491 158 T N 1.310 115.857 114.554 -0.010 0.000 2.832 158 T HA 0.150 4.500 4.350 0.000 0.000 0.296 158 T C -0.197 174.612 174.700 0.182 0.000 0.968 158 T CA -0.498 61.571 62.100 -0.051 0.000 1.107 158 T CB 0.339 68.951 68.868 -0.427 0.000 0.916 158 T HN 0.311 nan 8.240 nan 0.000 0.517 159 Y N 2.683 123.080 120.300 0.162 0.000 2.729 159 Y HA 0.071 4.621 4.550 0.000 0.000 0.331 159 Y C 2.201 178.151 175.900 0.084 0.000 1.208 159 Y CA 0.023 58.205 58.100 0.136 0.000 1.521 159 Y CB -0.348 38.219 38.460 0.177 0.000 1.233 159 Y HN 0.828 nan 8.280 nan 0.000 0.539 160 T N 2.077 116.738 114.554 0.179 0.000 2.849 160 T HA -0.195 4.155 4.350 0.000 0.000 0.270 160 T C -0.015 174.814 174.700 0.216 0.000 1.066 160 T CA 1.482 63.678 62.100 0.160 0.000 1.130 160 T CB -0.385 68.590 68.868 0.178 0.000 0.864 160 T HN 0.453 nan 8.240 nan 0.000 0.481 161 H N 0.992 120.136 119.070 0.123 0.000 2.708 161 H HA 0.393 4.949 4.556 0.000 0.000 0.320 161 H C 0.118 175.544 175.328 0.163 0.000 0.991 161 H CA -0.837 55.280 56.048 0.115 0.000 1.243 161 H CB 0.720 30.536 29.762 0.091 0.000 1.446 161 H HN 0.177 nan 8.280 nan 0.000 0.502 162 E N 1.299 121.590 120.200 0.152 0.000 2.494 162 E HA 0.012 4.362 4.350 0.000 0.000 0.262 162 E C 0.177 176.812 176.600 0.060 0.000 1.294 162 E CA 0.297 56.765 56.400 0.113 0.000 1.062 162 E CB 1.142 30.869 29.700 0.046 0.000 0.982 162 E HN 0.303 nan 8.360 nan 0.000 0.495 163 V N -0.168 119.751 119.914 0.007 0.000 3.668 163 V HA -0.022 4.098 4.120 0.000 0.000 0.199 163 V C 0.089 176.147 176.094 -0.060 0.000 1.241 163 V CA -0.098 62.125 62.300 -0.129 0.000 1.308 163 V CB 0.414 32.060 31.823 -0.295 0.000 1.411 163 V HN 0.371 nan 8.190 nan 0.000 0.535 164 V N 2.635 122.549 119.914 -0.000 0.000 2.557 164 V HA 0.044 4.164 4.120 0.000 0.000 0.301 164 V C 0.885 177.025 176.094 0.076 0.000 1.026 164 V CA 0.848 63.180 62.300 0.052 0.000 1.137 164 V CB 0.359 32.253 31.823 0.119 0.000 0.917 164 V HN 0.649 nan 8.190 nan 0.000 0.484 165 T N 4.684 119.290 114.554 0.086 0.000 2.946 165 T HA -0.014 4.336 4.350 0.000 0.000 0.312 165 T C 0.931 175.703 174.700 0.119 0.000 1.066 165 T CA 0.013 62.157 62.100 0.074 0.000 1.138 165 T CB 0.161 69.075 68.868 0.077 0.000 1.014 165 T HN 0.607 nan 8.240 nan 0.000 0.544 166 L N 5.584 126.830 121.223 0.039 0.000 2.083 166 L HA 0.081 4.421 4.340 0.000 0.000 0.209 166 L C 1.793 178.793 176.870 0.217 0.000 1.083 166 L CA 1.775 56.677 54.840 0.104 0.000 0.752 166 L CB -0.682 41.432 42.059 0.091 0.000 0.899 166 L HN 0.796 nan 8.230 nan 0.000 0.433 167 W N -0.911 120.311 121.300 -0.131 0.000 2.364 167 W HA -0.166 4.494 4.660 -0.000 0.000 0.281 167 W C 1.729 178.042 176.519 -0.342 0.000 1.219 167 W CA 0.820 57.968 57.345 -0.328 0.000 1.220 167 W CB -0.996 28.080 29.460 -0.640 0.000 1.127 167 W HN 0.270 nan 8.180 nan 0.000 0.556 168 Y N -1.104 119.435 120.300 0.399 0.000 2.531 168 Y HA 0.258 4.808 4.550 0.000 0.000 0.249 168 Y C 1.349 177.492 175.900 0.404 0.000 1.168 168 Y CA -0.800 57.533 58.100 0.389 0.000 1.226 168 Y CB -0.447 38.168 38.460 0.257 0.000 1.177 168 Y HN -0.312 nan 8.280 nan 0.000 0.527 169 R N 1.568 122.277 120.500 0.347 0.000 2.539 169 R HA 0.603 4.943 4.340 0.000 0.000 0.275 169 R C -0.153 176.077 176.300 -0.118 0.000 1.077 169 R CA -0.093 56.098 56.100 0.153 0.000 1.097 169 R CB 0.560 30.909 30.300 0.083 0.000 1.018 169 R HN 0.172 nan 8.270 nan 0.000 0.483 170 A N 5.027 127.649 122.820 -0.330 0.000 2.293 170 A HA 0.412 4.732 4.320 0.000 0.000 0.302 170 A C -1.943 175.254 177.584 -0.646 0.000 1.119 170 A CA -1.825 49.635 52.037 -0.962 0.000 0.823 170 A CB 0.825 19.498 19.000 -0.545 0.000 1.097 170 A HN 0.684 nan 8.150 nan 0.000 0.491 171 P HA -0.179 nan 4.420 nan 0.000 0.216 171 P C 0.706 178.049 177.300 0.073 0.000 1.153 171 P CA 1.734 64.695 63.100 -0.233 0.000 0.858 171 P CB 0.146 31.837 31.700 -0.015 0.000 0.789 172 E N -0.614 119.636 120.200 0.084 0.000 2.110 172 E HA -0.134 4.216 4.350 0.000 0.000 0.193 172 E C 2.017 178.655 176.600 0.064 0.000 0.988 172 E CA 0.979 57.518 56.400 0.232 0.000 0.804 172 E CB -0.949 28.844 29.700 0.155 0.000 0.745 172 E HN 0.285 nan 8.360 nan 0.000 0.458 173 I N 0.466 121.014 120.570 -0.037 0.000 2.233 173 I HA -0.214 3.956 4.170 0.000 0.000 0.243 173 I C 2.151 178.236 176.117 -0.054 0.000 1.093 173 I CA 0.875 62.130 61.300 -0.075 0.000 1.380 173 I CB -0.267 37.699 38.000 -0.057 0.000 1.067 173 I HN 0.076 nan 8.210 nan 0.000 0.413 174 L N 0.392 121.580 121.223 -0.058 0.000 2.046 174 L HA -0.201 4.139 4.340 0.000 0.000 0.208 174 L C 2.315 179.178 176.870 -0.011 0.000 1.077 174 L CA 1.331 56.135 54.840 -0.060 0.000 0.747 174 L CB -0.494 41.497 42.059 -0.113 0.000 0.896 174 L HN 0.269 nan 8.230 nan 0.000 0.432 175 L N -0.060 121.193 121.223 0.051 0.000 2.610 175 L HA 0.076 4.416 4.340 0.000 0.000 0.232 175 L C 1.130 178.021 176.870 0.034 0.000 1.149 175 L CA 0.426 55.321 54.840 0.092 0.000 0.872 175 L CB -0.679 41.466 42.059 0.143 0.000 0.992 175 L HN 0.509 nan 8.230 nan 0.000 0.447 176 G N 0.736 109.534 108.800 -0.004 0.000 2.291 176 G HA2 -0.276 3.684 3.960 0.000 0.000 0.271 176 G HA3 -0.276 3.684 3.960 0.000 0.000 0.271 176 G C 0.333 175.197 174.900 -0.059 0.000 1.099 176 G CA 0.004 45.077 45.100 -0.045 0.000 0.919 176 G HN 0.473 nan 8.290 nan 0.000 0.496 177 C N -1.226 118.044 119.300 -0.051 0.000 2.639 177 C HA 0.713 5.173 4.460 0.000 0.000 0.360 177 C C 1.979 176.875 174.990 -0.157 0.000 1.351 177 C CA 0.135 59.119 59.018 -0.057 0.000 2.408 177 C CB 1.277 29.030 27.740 0.022 0.000 2.517 177 C HN 0.592 nan 8.230 nan 0.000 0.696 178 K N -0.515 119.765 120.400 -0.201 0.000 2.228 178 K HA 0.100 4.420 4.320 0.000 0.000 0.202 178 K C -0.410 175.778 176.600 -0.687 0.000 1.051 178 K CA 1.000 57.011 56.287 -0.460 0.000 0.960 178 K CB 0.038 32.204 32.500 -0.557 0.000 0.743 178 K HN 0.779 nan 8.250 nan 0.000 0.458 179 Y N -1.263 118.990 120.300 -0.079 0.000 2.545 179 Y HA 0.285 4.835 4.550 0.000 0.000 0.348 179 Y C -0.586 175.236 175.900 -0.131 0.000 1.002 179 Y CA -1.350 56.711 58.100 -0.065 0.000 1.039 179 Y CB 0.907 39.376 38.460 0.014 0.000 1.271 179 Y HN -0.161 nan 8.280 nan 0.000 0.467 180 Y N 0.833 121.238 120.300 0.176 0.000 2.314 180 Y HA 0.448 4.998 4.550 0.000 0.000 0.334 180 Y C 0.792 176.676 175.900 -0.027 0.000 1.266 180 Y CA 0.212 58.344 58.100 0.053 0.000 1.391 180 Y CB 1.236 39.708 38.460 0.019 0.000 1.306 180 Y HN 0.608 nan 8.280 nan 0.000 0.558 181 S N -1.733 114.005 115.700 0.064 0.000 2.732 181 S HA 0.243 4.713 4.470 0.000 0.000 0.293 181 S C 0.686 175.125 174.600 -0.269 0.000 1.159 181 S CA -0.182 57.932 58.200 -0.143 0.000 0.847 181 S CB 0.954 64.114 63.200 -0.066 0.000 1.169 181 S HN 0.724 nan 8.310 nan 0.000 0.501 182 T N -1.369 112.911 114.554 -0.456 0.000 2.929 182 T HA -0.009 4.341 4.350 0.000 0.000 0.271 182 T C 1.948 176.555 174.700 -0.155 0.000 1.085 182 T CA 1.262 63.006 62.100 -0.593 0.000 1.125 182 T CB -1.001 67.419 68.868 -0.747 0.000 0.874 182 T HN 1.054 nan 8.240 nan 0.000 0.494 183 A N 1.714 124.503 122.820 -0.051 0.000 2.019 183 A HA 0.081 4.401 4.320 0.000 0.000 0.219 183 A C 2.646 180.317 177.584 0.145 0.000 1.164 183 A CA 1.561 53.637 52.037 0.065 0.000 0.644 183 A CB -0.999 18.028 19.000 0.044 0.000 0.805 183 A HN 0.830 nan 8.150 nan 0.000 0.449 184 V N -2.422 117.565 119.914 0.122 0.000 2.667 184 V HA -0.123 3.997 4.120 0.000 0.000 0.252 184 V C 1.570 177.798 176.094 0.224 0.000 1.065 184 V CA 2.242 64.654 62.300 0.187 0.000 1.083 184 V CB -0.607 31.330 31.823 0.190 0.000 0.692 184 V HN 0.356 nan 8.190 nan 0.000 0.468 185 D N 0.650 121.157 120.400 0.177 0.000 2.149 185 D HA -0.036 4.604 4.640 0.000 0.000 0.201 185 D C 2.206 178.608 176.300 0.170 0.000 0.972 185 D CA 1.359 55.465 54.000 0.177 0.000 0.835 185 D CB -0.018 40.943 40.800 0.267 0.000 0.966 185 D HN 0.413 nan 8.370 nan 0.000 0.476 186 I N 0.537 121.229 120.570 0.203 0.000 2.142 186 I HA -0.227 3.943 4.170 0.000 0.000 0.240 186 I C 2.425 178.645 176.117 0.172 0.000 1.078 186 I CA 0.763 62.157 61.300 0.157 0.000 1.343 186 I CB -1.115 36.978 38.000 0.155 0.000 1.046 186 I HN 0.278 nan 8.210 nan 0.000 0.405 187 W N 2.223 123.575 121.300 0.087 0.000 2.302 187 W HA -0.309 4.351 4.660 -0.000 0.000 0.320 187 W C 2.639 179.247 176.519 0.149 0.000 1.241 187 W CA 2.308 59.720 57.345 0.111 0.000 1.264 187 W CB -0.546 28.976 29.460 0.102 0.000 1.154 187 W HN 0.116 nan 8.180 nan 0.000 0.483 188 S N 1.065 116.995 115.700 0.384 0.000 2.387 188 S HA -0.240 4.230 4.470 0.000 0.000 0.230 188 S C 1.675 176.338 174.600 0.105 0.000 1.035 188 S CA 1.676 60.051 58.200 0.293 0.000 1.014 188 S CB -0.741 62.572 63.200 0.188 0.000 0.836 188 S HN 0.182 nan 8.310 nan 0.000 0.466 189 L N 1.517 122.768 121.223 0.048 0.000 2.156 189 L HA 0.112 4.452 4.340 0.000 0.000 0.208 189 L C 2.364 179.256 176.870 0.036 0.000 1.095 189 L CA 1.416 56.260 54.840 0.007 0.000 0.770 189 L CB -1.373 40.677 42.059 -0.016 0.000 0.914 189 L HN 0.336 nan 8.230 nan 0.000 0.439 190 G N -1.341 107.449 108.800 -0.016 0.000 2.459 190 G HA2 -0.288 3.672 3.960 0.000 0.000 0.217 190 G HA3 -0.288 3.672 3.960 0.000 0.000 0.217 190 G C 1.682 176.559 174.900 -0.038 0.000 1.183 190 G CA 1.074 46.156 45.100 -0.030 0.000 0.776 190 G HN 0.483 nan 8.290 nan 0.000 0.552 191 C N 0.534 119.777 119.300 -0.094 0.000 2.413 191 C HA -0.019 4.441 4.460 0.000 0.000 0.276 191 C C 2.847 177.909 174.990 0.119 0.000 1.248 191 C CA 0.599 59.621 59.018 0.007 0.000 1.742 191 C CB -1.042 26.852 27.740 0.256 0.000 2.017 191 C HN 0.471 nan 8.230 nan 0.000 0.481 192 I N -0.180 120.487 120.570 0.161 0.000 2.394 192 I HA -0.165 4.005 4.170 0.000 0.000 0.251 192 I C 2.456 178.681 176.117 0.180 0.000 1.136 192 I CA 1.262 62.646 61.300 0.140 0.000 1.425 192 I CB -0.588 37.427 38.000 0.024 0.000 1.079 192 I HN 0.255 nan 8.210 nan 0.000 0.425 193 F N 2.466 122.406 119.950 -0.016 0.000 1.997 193 F HA -0.248 4.279 4.527 0.000 0.000 0.296 193 F C 2.606 178.371 175.800 -0.058 0.000 1.160 193 F CA 1.380 59.367 58.000 -0.022 0.000 1.176 193 F CB -1.090 37.874 39.000 -0.060 0.000 0.964 193 F HN 0.039 nan 8.300 nan 0.000 0.484 194 A N 0.113 122.774 122.820 -0.265 0.000 1.929 194 A HA -0.382 3.938 4.320 0.000 0.000 0.221 194 A C 2.253 179.684 177.584 -0.255 0.000 1.211 194 A CA 2.504 54.291 52.037 -0.415 0.000 0.657 194 A CB -1.464 17.292 19.000 -0.407 0.000 0.827 194 A HN 0.678 nan 8.150 nan 0.000 0.462 195 E N -1.027 119.101 120.200 -0.121 0.000 2.153 195 E HA -0.177 4.173 4.350 0.000 0.000 0.194 195 E C 1.991 178.581 176.600 -0.017 0.000 0.988 195 E CA 1.331 57.696 56.400 -0.058 0.000 0.811 195 E CB -0.199 29.534 29.700 0.055 0.000 0.746 195 E HN 0.704 nan 8.360 nan 0.000 0.466 196 M N -0.237 119.382 119.600 0.032 0.000 2.200 196 M HA -0.102 4.378 4.480 0.000 0.000 0.265 196 M C 2.161 178.465 176.300 0.007 0.000 1.066 196 M CA 0.716 56.061 55.300 0.075 0.000 1.127 196 M CB 0.268 32.985 32.600 0.195 0.000 1.379 196 M HN 0.081 nan 8.290 nan 0.000 0.420 197 V N -0.011 119.855 119.914 -0.080 0.000 2.358 197 V HA -0.202 3.918 4.120 0.000 0.000 0.246 197 V C 2.418 178.433 176.094 -0.132 0.000 1.047 197 V CA 2.268 64.486 62.300 -0.137 0.000 1.035 197 V CB -0.888 30.752 31.823 -0.305 0.000 0.658 197 V HN 0.625 nan 8.190 nan 0.000 0.452 198 T N -3.433 111.027 114.554 -0.155 0.000 3.069 198 T HA 0.130 4.480 4.350 0.000 0.000 0.252 198 T C 1.100 175.732 174.700 -0.113 0.000 1.053 198 T CA 0.210 62.219 62.100 -0.151 0.000 0.964 198 T CB 0.017 68.764 68.868 -0.203 0.000 1.005 198 T HN 0.478 nan 8.240 nan 0.000 0.532 199 R N 0.153 120.603 120.500 -0.084 0.000 3.954 199 R HA -0.164 4.176 4.340 0.000 0.000 0.422 199 R C -0.330 175.934 176.300 -0.059 0.000 1.091 199 R CA 1.443 57.507 56.100 -0.060 0.000 1.168 199 R CB -1.958 28.305 30.300 -0.062 0.000 1.752 199 R HN 0.742 nan 8.270 nan 0.000 0.547 200 R N -0.734 119.712 120.500 -0.090 0.000 2.651 200 R HA 0.762 5.102 4.340 0.000 0.000 0.278 200 R C -0.718 175.490 176.300 -0.154 0.000 1.010 200 R CA -0.449 55.585 56.100 -0.109 0.000 0.896 200 R CB 1.474 31.690 30.300 -0.141 0.000 1.211 200 R HN 0.074 nan 8.270 nan 0.000 0.456 201 A N 2.992 125.713 122.820 -0.164 0.000 2.567 201 A HA 0.049 4.369 4.320 0.000 0.000 0.240 201 A C 0.894 178.237 177.584 -0.401 0.000 1.053 201 A CA -0.387 51.506 52.037 -0.240 0.000 0.755 201 A CB 0.064 18.816 19.000 -0.412 0.000 0.978 201 A HN 0.924 nan 8.150 nan 0.000 0.507 202 L N 1.285 122.242 121.223 -0.443 0.000 2.072 202 L HA 0.045 4.385 4.340 0.000 0.000 0.205 202 L C -0.026 176.306 176.870 -0.897 0.000 1.079 202 L CA 1.240 55.630 54.840 -0.749 0.000 0.752 202 L CB -0.060 41.425 42.059 -0.956 0.000 0.906 202 L HN 0.753 nan 8.230 nan 0.000 0.436 203 F N -0.007 119.747 119.950 -0.326 0.000 2.584 203 F HA 0.311 4.838 4.527 0.000 0.000 0.328 203 F C -2.122 173.323 175.800 -0.592 0.000 1.407 203 F CA -2.666 55.137 58.000 -0.328 0.000 1.145 203 F CB 0.203 39.126 39.000 -0.128 0.000 1.440 203 F HN -0.079 nan 8.300 nan 0.000 0.580 204 P HA 0.111 nan 4.420 nan 0.000 0.235 204 P C 0.712 177.594 177.300 -0.695 0.000 1.765 204 P CA 0.395 62.515 63.100 -1.633 0.000 1.034 204 P CB 0.179 30.977 31.700 -1.504 0.000 1.984 205 G N 1.564 110.187 108.800 -0.296 0.000 2.569 205 G HA2 0.050 4.010 3.960 0.000 0.000 0.249 205 G HA3 0.050 4.010 3.960 0.000 0.000 0.249 205 G C 0.476 175.470 174.900 0.156 0.000 1.216 205 G CA -0.344 44.746 45.100 -0.016 0.000 0.845 205 G HN 0.190 nan 8.290 nan 0.000 0.568 206 D N -1.046 119.395 120.400 0.069 0.000 2.355 206 D HA 0.090 4.730 4.640 0.000 0.000 0.206 206 D C 1.318 177.646 176.300 0.047 0.000 1.010 206 D CA 1.099 55.149 54.000 0.083 0.000 0.875 206 D CB 0.560 41.384 40.800 0.039 0.000 0.966 206 D HN 0.475 nan 8.370 nan 0.000 0.512 207 S N -1.053 114.649 115.700 0.003 0.000 2.625 207 S HA 0.259 4.729 4.470 0.000 0.000 0.271 207 S C 0.675 175.232 174.600 -0.071 0.000 1.161 207 S CA -0.786 57.396 58.200 -0.030 0.000 0.820 207 S CB 2.298 65.467 63.200 -0.052 0.000 1.137 207 S HN -0.173 nan 8.310 nan 0.000 0.470 208 E N -0.089 120.061 120.200 -0.084 0.000 2.070 208 E HA -0.195 4.155 4.350 0.000 0.000 0.197 208 E C 1.644 178.120 176.600 -0.207 0.000 1.004 208 E CA 1.740 58.070 56.400 -0.118 0.000 0.805 208 E CB -0.325 29.311 29.700 -0.106 0.000 0.744 208 E HN 0.578 nan 8.360 nan 0.000 0.451 209 I N 1.494 121.916 120.570 -0.248 0.000 2.353 209 I HA -0.201 3.969 4.170 0.000 0.000 0.248 209 I C 1.878 177.663 176.117 -0.553 0.000 1.119 209 I CA 1.581 62.617 61.300 -0.440 0.000 1.417 209 I CB -0.134 37.628 38.000 -0.396 0.000 1.078 209 I HN -0.043 nan 8.210 nan 0.000 0.421 210 D N -0.644 119.566 120.400 -0.317 0.000 2.178 210 D HA -0.255 4.385 4.640 0.000 0.000 0.202 210 D C 2.122 178.301 176.300 -0.202 0.000 0.974 210 D CA 1.083 54.952 54.000 -0.218 0.000 0.841 210 D CB -0.040 40.699 40.800 -0.101 0.000 0.953 210 D HN 0.384 nan 8.370 nan 0.000 0.478 211 Q N 0.169 119.851 119.800 -0.197 0.000 1.993 211 Q HA -0.101 4.239 4.340 0.000 0.000 0.202 211 Q C 2.241 178.047 176.000 -0.324 0.000 0.984 211 Q CA 1.288 56.981 55.803 -0.184 0.000 0.837 211 Q CB -0.701 27.966 28.738 -0.118 0.000 0.902 211 Q HN 0.392 nan 8.270 nan 0.000 0.423 212 L N -0.498 120.468 121.223 -0.428 0.000 2.051 212 L HA -0.223 4.117 4.340 0.000 0.000 0.214 212 L C 2.049 178.439 176.870 -0.801 0.000 1.076 212 L CA 1.489 55.926 54.840 -0.672 0.000 0.758 212 L CB -0.349 41.277 42.059 -0.722 0.000 0.890 212 L HN 0.341 nan 8.230 nan 0.000 0.433 213 F N 0.022 119.542 119.950 -0.718 0.000 2.234 213 F HA -0.065 4.462 4.527 -0.000 0.000 0.296 213 F C 2.728 178.176 175.800 -0.587 0.000 1.089 213 F CA 0.787 58.388 58.000 -0.665 0.000 1.343 213 F CB -0.791 37.944 39.000 -0.442 0.000 1.040 213 F HN 0.067 nan 8.300 nan 0.000 0.498 214 R N 0.137 120.504 120.500 -0.223 0.000 2.096 214 R HA -0.151 4.189 4.340 0.000 0.000 0.235 214 R C 2.222 178.438 176.300 -0.140 0.000 1.127 214 R CA 1.373 57.378 56.100 -0.157 0.000 0.968 214 R CB -0.643 29.636 30.300 -0.036 0.000 0.861 214 R HN 0.300 nan 8.270 nan 0.000 0.440 215 I N 0.155 120.487 120.570 -0.396 0.000 2.163 215 I HA -0.267 3.903 4.170 0.000 0.000 0.240 215 I C 1.999 178.131 176.117 0.025 0.000 1.081 215 I CA 1.165 62.137 61.300 -0.547 0.000 1.353 215 I CB -0.344 37.279 38.000 -0.628 0.000 1.054 215 I HN -0.009 nan 8.210 nan 0.000 0.407 216 F N 1.465 121.359 119.950 -0.093 0.000 2.154 216 F HA -0.211 4.316 4.527 0.000 0.000 0.301 216 F C 2.619 178.321 175.800 -0.163 0.000 1.087 216 F CA 1.374 59.358 58.000 -0.026 0.000 1.274 216 F CB -1.135 37.803 39.000 -0.104 0.000 1.009 216 F HN 0.063 nan 8.300 nan 0.000 0.485 217 R N -1.096 119.214 120.500 -0.317 0.000 2.235 217 R HA -0.034 4.306 4.340 0.000 0.000 0.213 217 R C 1.734 177.994 176.300 -0.067 0.000 1.059 217 R CA 1.371 57.190 56.100 -0.469 0.000 0.997 217 R CB -0.394 29.469 30.300 -0.729 0.000 0.884 217 R HN 0.214 nan 8.270 nan 0.000 0.462 218 T N 0.046 114.643 114.554 0.072 0.000 3.034 218 T HA 0.180 4.530 4.350 0.000 0.000 0.248 218 T C 1.474 176.302 174.700 0.214 0.000 1.040 218 T CA 0.429 62.611 62.100 0.137 0.000 1.107 218 T CB 0.385 69.391 68.868 0.229 0.000 0.932 218 T HN 0.082 nan 8.240 nan 0.000 0.474 219 L N 0.375 121.772 121.223 0.289 0.000 2.766 219 L HA 0.443 4.783 4.340 0.000 0.000 0.242 219 L C 1.041 178.156 176.870 0.408 0.000 1.136 219 L CA -0.310 54.736 54.840 0.343 0.000 0.933 219 L CB 0.155 42.365 42.059 0.252 0.000 1.241 219 L HN 0.388 nan 8.230 nan 0.000 0.522 220 G N 0.494 109.507 108.800 0.354 0.000 2.705 220 G HA2 -0.195 3.765 3.960 0.000 0.000 0.686 220 G HA3 -0.195 3.765 3.960 0.000 0.000 0.686 220 G C -0.315 174.710 174.900 0.209 0.000 1.285 220 G CA -0.785 44.487 45.100 0.287 0.000 0.800 220 G HN -0.062 nan 8.290 nan 0.000 0.611 221 T N 4.536 119.102 114.554 0.020 0.000 2.737 221 T HA 0.522 4.872 4.350 0.000 0.000 0.296 221 T C -1.466 173.018 174.700 -0.359 0.000 0.922 221 T CA -0.197 61.665 62.100 -0.396 0.000 1.079 221 T CB 1.236 69.915 68.868 -0.315 0.000 0.892 221 T HN 0.643 nan 8.240 nan 0.000 0.514 222 P HA 0.197 nan 4.420 nan 0.000 0.268 222 P C -0.782 176.402 177.300 -0.193 0.000 1.204 222 P CA -0.252 62.592 63.100 -0.427 0.000 0.768 222 P CB 0.646 31.978 31.700 -0.614 0.000 0.842 223 D N 0.348 120.686 120.400 -0.104 0.000 2.553 223 D HA 0.164 4.804 4.640 0.000 0.000 0.249 223 D C 0.793 177.053 176.300 -0.068 0.000 1.062 223 D CA -0.691 53.258 54.000 -0.085 0.000 1.085 223 D CB 0.382 41.157 40.800 -0.043 0.000 1.350 223 D HN 0.125 nan 8.370 nan 0.000 0.575 224 E N -0.569 119.581 120.200 -0.084 0.000 2.333 224 E HA -0.044 4.306 4.350 0.000 0.000 0.198 224 E C 1.789 178.399 176.600 0.016 0.000 1.007 224 E CA 0.463 56.825 56.400 -0.063 0.000 0.845 224 E CB 0.032 29.685 29.700 -0.078 0.000 0.766 224 E HN 0.341 nan 8.360 nan 0.000 0.507 225 V N 0.221 120.154 119.914 0.030 0.000 2.379 225 V HA -0.139 3.981 4.120 0.000 0.000 0.243 225 V C 2.368 178.528 176.094 0.110 0.000 1.035 225 V CA 0.906 63.242 62.300 0.059 0.000 1.035 225 V CB -0.202 31.647 31.823 0.043 0.000 0.673 225 V HN 0.051 nan 8.190 nan 0.000 0.457 226 V N -1.634 118.353 119.914 0.122 0.000 2.809 226 V HA -0.064 4.056 4.120 0.000 0.000 0.256 226 V C 0.667 176.950 176.094 0.316 0.000 1.080 226 V CA 1.001 63.409 62.300 0.180 0.000 1.102 226 V CB -0.156 31.753 31.823 0.144 0.000 0.705 226 V HN 0.739 nan 8.190 nan 0.000 0.475 227 W N 1.668 122.992 121.300 0.040 0.000 2.320 227 W HA 0.414 5.074 4.660 0.000 0.000 0.287 227 W C -3.334 173.183 176.519 -0.004 0.000 1.041 227 W CA -3.249 54.128 57.345 0.054 0.000 1.148 227 W CB 0.618 30.101 29.460 0.037 0.000 1.046 227 W HN 0.043 nan 8.180 nan 0.000 0.295 228 P HA 0.270 nan 4.420 nan 0.000 0.258 228 P C 0.897 178.229 177.300 0.053 0.000 1.187 228 P CA 2.409 65.584 63.100 0.125 0.000 0.767 228 P CB 0.602 32.375 31.700 0.122 0.000 0.770 229 G N 1.655 110.371 108.800 -0.140 0.000 2.231 229 G HA2 -0.286 3.674 3.960 0.000 0.000 0.206 229 G HA3 -0.286 3.674 3.960 0.000 0.000 0.206 229 G C 0.925 175.522 174.900 -0.504 0.000 0.996 229 G CA 0.102 45.064 45.100 -0.229 0.000 0.645 229 G HN 0.336 nan 8.290 nan 0.000 0.498 230 V N 1.759 121.170 119.914 -0.839 0.000 2.282 230 V HA -0.201 3.919 4.120 0.000 0.000 0.249 230 V C 3.110 178.559 176.094 -1.075 0.000 1.057 230 V CA 3.305 64.890 62.300 -1.192 0.000 1.032 230 V CB -1.570 29.548 31.823 -1.174 0.000 0.645 230 V HN 1.038 nan 8.190 nan 0.000 0.447 231 T N -2.615 111.307 114.554 -1.053 0.000 3.163 231 T HA -0.045 4.305 4.350 0.000 0.000 0.260 231 T C 1.511 175.897 174.700 -0.524 0.000 1.156 231 T CA 1.349 62.725 62.100 -1.207 0.000 1.072 231 T CB -0.216 68.259 68.868 -0.654 0.000 0.937 231 T HN 0.455 nan 8.240 nan 0.000 0.528 232 S N 0.536 115.998 115.700 -0.396 0.000 2.524 232 S HA 0.403 4.873 4.470 0.000 0.000 0.215 232 S C 0.737 175.245 174.600 -0.154 0.000 0.986 232 S CA -0.386 57.691 58.200 -0.205 0.000 0.911 232 S CB -0.120 62.984 63.200 -0.161 0.000 0.805 232 S HN 0.516 nan 8.310 nan 0.000 0.501 233 M N 2.058 121.538 119.600 -0.200 0.000 2.248 233 M HA 0.131 4.611 4.480 0.000 0.000 0.337 233 M C -1.702 174.576 176.300 -0.036 0.000 1.121 233 M CA -1.471 53.761 55.300 -0.114 0.000 1.155 233 M CB -0.335 32.178 32.600 -0.146 0.000 1.514 233 M HN -0.138 nan 8.290 nan 0.000 0.452 234 P HA -0.170 nan 4.420 nan 0.000 0.215 234 P C 0.259 177.554 177.300 -0.008 0.000 1.157 234 P CA 1.463 64.548 63.100 -0.025 0.000 0.874 234 P CB 0.143 31.822 31.700 -0.036 0.000 0.790 235 D N -3.197 117.211 120.400 0.014 0.000 2.342 235 D HA 0.029 4.669 4.640 0.000 0.000 0.221 235 D C 0.080 176.415 176.300 0.059 0.000 1.101 235 D CA -0.155 53.860 54.000 0.025 0.000 0.837 235 D CB -0.499 40.317 40.800 0.027 0.000 0.938 235 D HN 0.228 nan 8.370 nan 0.000 0.508 236 Y N 2.091 122.335 120.300 -0.093 0.000 2.335 236 Y HA 0.217 4.767 4.550 0.000 0.000 0.331 236 Y C -0.026 175.630 175.900 -0.407 0.000 1.094 236 Y CA -0.323 57.654 58.100 -0.205 0.000 1.253 236 Y CB 0.504 38.851 38.460 -0.189 0.000 1.203 236 Y HN -0.339 nan 8.280 nan 0.000 0.508 237 K N 7.685 127.218 120.400 -1.446 0.000 2.259 237 K HA 0.310 4.630 4.320 0.000 0.000 0.252 237 K C -2.180 173.631 176.600 -1.314 0.000 0.936 237 K CA -1.940 53.699 56.287 -1.080 0.000 0.810 237 K CB 1.788 33.801 32.500 -0.812 0.000 1.143 237 K HN 0.375 nan 8.250 nan 0.000 0.427 238 P HA -0.125 nan 4.420 nan 0.000 0.233 238 P C 0.571 177.739 177.300 -0.219 0.000 1.167 238 P CA 0.849 63.790 63.100 -0.265 0.000 0.770 238 P CB 0.160 31.820 31.700 -0.067 0.000 0.837 239 S N -1.294 114.263 115.700 -0.239 0.000 2.803 239 S HA 0.078 4.548 4.470 0.000 0.000 0.228 239 S C 0.332 175.007 174.600 0.125 0.000 0.953 239 S CA -0.561 57.602 58.200 -0.062 0.000 0.983 239 S CB -1.227 61.955 63.200 -0.031 0.000 0.784 239 S HN -0.204 nan 8.310 nan 0.000 0.498 240 F N 3.125 123.025 119.950 -0.083 0.000 2.427 240 F HA 0.497 5.024 4.527 0.000 0.000 0.352 240 F C -2.141 173.592 175.800 -0.112 0.000 1.100 240 F CA -3.268 54.736 58.000 0.008 0.000 1.191 240 F CB 0.028 39.033 39.000 0.008 0.000 1.128 240 F HN 0.081 nan 8.300 nan 0.000 0.533 241 P HA 0.076 nan 4.420 nan 0.000 0.268 241 P C -0.916 176.122 177.300 -0.437 0.000 1.204 241 P CA -0.167 62.641 63.100 -0.487 0.000 0.768 241 P CB 0.405 31.423 31.700 -1.137 0.000 0.842 242 K N 2.988 123.162 120.400 -0.377 0.000 2.273 242 K HA 0.194 4.514 4.320 0.000 0.000 0.287 242 K C -0.230 176.215 176.600 -0.259 0.000 1.089 242 K CA -0.244 55.914 56.287 -0.214 0.000 0.909 242 K CB 0.566 32.985 32.500 -0.135 0.000 1.123 242 K HN 0.484 nan 8.250 nan 0.000 0.473 243 W N 1.133 122.377 121.300 -0.093 0.000 2.415 243 W HA 0.487 5.147 4.660 -0.000 0.000 0.355 243 W C 0.290 176.803 176.519 -0.010 0.000 1.161 243 W CA -0.870 56.450 57.345 -0.041 0.000 1.315 243 W CB 1.389 30.840 29.460 -0.014 0.000 1.261 243 W HN 0.448 nan 8.180 nan 0.000 0.636 244 A N 1.584 124.564 122.820 0.266 0.000 2.294 244 A HA 0.558 4.878 4.320 0.000 0.000 0.330 244 A C -0.266 177.430 177.584 0.187 0.000 1.133 244 A CA -0.869 51.269 52.037 0.169 0.000 0.836 244 A CB 0.918 19.987 19.000 0.115 0.000 1.190 244 A HN 0.647 nan 8.150 nan 0.000 0.492 245 R N 1.693 122.290 120.500 0.161 0.000 2.288 245 R HA 0.101 4.441 4.340 0.000 0.000 0.330 245 R C -0.370 176.027 176.300 0.163 0.000 1.069 245 R CA -0.247 55.962 56.100 0.182 0.000 0.941 245 R CB 0.206 30.607 30.300 0.168 0.000 0.998 245 R HN 0.747 nan 8.270 nan 0.000 0.452 246 Q N 2.392 122.289 119.800 0.162 0.000 2.349 246 Q HA -0.104 4.236 4.340 0.000 0.000 0.287 246 Q C -0.347 175.749 176.000 0.161 0.000 1.044 246 Q CA 0.756 56.629 55.803 0.117 0.000 0.918 246 Q CB 0.592 29.363 28.738 0.055 0.000 1.242 246 Q HN 0.635 nan 8.270 nan 0.000 0.405 247 D N 1.148 121.616 120.400 0.114 0.000 2.389 247 D HA -0.037 4.603 4.640 0.000 0.000 0.247 247 D C 0.222 176.618 176.300 0.160 0.000 1.128 247 D CA -0.048 54.036 54.000 0.140 0.000 0.884 247 D CB 0.481 41.328 40.800 0.078 0.000 1.194 247 D HN 0.354 nan 8.370 nan 0.000 0.441 248 F N 1.525 121.457 119.950 -0.030 0.000 2.558 248 F HA -0.121 4.406 4.527 0.000 0.000 0.298 248 F C 2.636 178.393 175.800 -0.072 0.000 1.119 248 F CA 0.664 58.630 58.000 -0.058 0.000 1.451 248 F CB -0.126 38.836 39.000 -0.062 0.000 1.091 248 F HN 0.384 nan 8.300 nan 0.000 0.563 249 S N -1.028 114.723 115.700 0.086 0.000 2.515 249 S HA -0.096 4.374 4.470 0.000 0.000 0.231 249 S C 1.743 176.317 174.600 -0.042 0.000 0.987 249 S CA 0.577 58.785 58.200 0.012 0.000 0.936 249 S CB -0.313 62.901 63.200 0.023 0.000 0.766 249 S HN 0.381 nan 8.310 nan 0.000 0.528 250 K N 0.657 121.025 120.400 -0.054 0.000 2.242 250 K HA 0.202 4.522 4.320 0.000 0.000 0.200 250 K C 1.899 178.407 176.600 -0.154 0.000 1.050 250 K CA 0.759 56.997 56.287 -0.083 0.000 0.981 250 K CB -0.165 32.303 32.500 -0.053 0.000 0.795 250 K HN 0.230 nan 8.250 nan 0.000 0.477 251 V N 1.680 121.452 119.914 -0.236 0.000 2.379 251 V HA -0.102 4.018 4.120 0.000 0.000 0.245 251 V C 1.131 176.996 176.094 -0.382 0.000 1.044 251 V CA 1.066 63.142 62.300 -0.374 0.000 1.036 251 V CB -0.036 31.395 31.823 -0.654 0.000 0.664 251 V HN 0.151 nan 8.190 nan 0.000 0.453 252 V N -3.153 116.548 119.914 -0.355 0.000 2.380 252 V HA 0.442 4.562 4.120 0.000 0.000 0.268 252 V C -2.094 173.889 176.094 -0.185 0.000 1.008 252 V CA -1.620 60.504 62.300 -0.293 0.000 0.823 252 V CB 0.902 32.502 31.823 -0.373 0.000 1.053 252 V HN 0.135 nan 8.190 nan 0.000 0.446 253 P HA 0.026 nan 4.420 nan 0.000 0.214 253 P C -1.319 175.936 177.300 -0.075 0.000 1.163 253 P CA 1.722 64.766 63.100 -0.092 0.000 0.883 253 P CB -0.941 30.709 31.700 -0.083 0.000 0.788 254 P HA -0.042 nan 4.420 nan 0.000 0.231 254 P C 0.041 177.319 177.300 -0.037 0.000 1.158 254 P CA 0.713 63.779 63.100 -0.056 0.000 0.763 254 P CB -0.189 31.472 31.700 -0.064 0.000 0.805 255 L N 1.133 122.321 121.223 -0.058 0.000 2.334 255 L HA 0.194 4.534 4.340 0.000 0.000 0.277 255 L C 0.905 177.783 176.870 0.014 0.000 1.075 255 L CA -0.528 54.295 54.840 -0.029 0.000 0.804 255 L CB 0.381 42.374 42.059 -0.110 0.000 1.174 255 L HN -0.041 nan 8.230 nan 0.000 0.438 256 D N 1.905 122.344 120.400 0.065 0.000 2.398 256 D HA -0.038 4.602 4.640 0.000 0.000 0.264 256 D C 0.584 176.926 176.300 0.070 0.000 1.263 256 D CA -0.357 53.685 54.000 0.071 0.000 1.037 256 D CB 0.431 41.290 40.800 0.099 0.000 1.101 256 D HN 0.647 nan 8.370 nan 0.000 0.551 257 E N -0.619 119.625 120.200 0.073 0.000 2.150 257 E HA -0.181 4.169 4.350 0.000 0.000 0.193 257 E C 1.003 177.663 176.600 0.100 0.000 0.985 257 E CA 0.915 57.357 56.400 0.070 0.000 0.814 257 E CB 0.133 29.867 29.700 0.058 0.000 0.752 257 E HN 0.296 nan 8.360 nan 0.000 0.466 258 D N -0.431 120.062 120.400 0.155 0.000 2.103 258 D HA -0.065 4.575 4.640 0.000 0.000 0.199 258 D C 1.845 178.221 176.300 0.127 0.000 0.978 258 D CA 1.262 55.418 54.000 0.259 0.000 0.829 258 D CB -0.639 40.373 40.800 0.353 0.000 0.981 258 D HN 0.322 nan 8.370 nan 0.000 0.464 259 G N 0.765 109.583 108.800 0.030 0.000 2.442 259 G HA2 -0.289 3.671 3.960 0.000 0.000 0.219 259 G HA3 -0.289 3.671 3.960 0.000 0.000 0.219 259 G C 1.724 176.509 174.900 -0.192 0.000 1.141 259 G CA 0.471 45.342 45.100 -0.381 0.000 0.763 259 G HN 0.224 nan 8.290 nan 0.000 0.554 260 R N 0.073 120.545 120.500 -0.046 0.000 2.090 260 R HA 0.014 4.354 4.340 0.000 0.000 0.228 260 R C 2.910 179.199 176.300 -0.018 0.000 1.110 260 R CA 1.175 57.300 56.100 0.043 0.000 0.973 260 R CB -0.407 29.949 30.300 0.094 0.000 0.869 260 R HN 0.415 nan 8.270 nan 0.000 0.440 261 S N 1.118 116.805 115.700 -0.022 0.000 2.356 261 S HA -0.132 4.338 4.470 0.000 0.000 0.223 261 S C 1.937 176.456 174.600 -0.134 0.000 1.032 261 S CA 1.015 59.207 58.200 -0.014 0.000 1.005 261 S CB -0.182 63.128 63.200 0.183 0.000 0.867 261 S HN 0.207 nan 8.310 nan 0.000 0.449 262 L N 1.535 122.536 121.223 -0.370 0.000 1.989 262 L HA 0.001 4.341 4.340 0.000 0.000 0.211 262 L C 2.260 179.016 176.870 -0.190 0.000 1.071 262 L CA 1.998 56.501 54.840 -0.563 0.000 0.749 262 L CB -1.044 40.565 42.059 -0.750 0.000 0.890 262 L HN 0.482 nan 8.230 nan 0.000 0.431 263 L N -0.512 120.685 121.223 -0.043 0.000 2.079 263 L HA -0.181 4.159 4.340 0.000 0.000 0.210 263 L C 2.627 179.539 176.870 0.069 0.000 1.081 263 L CA 2.197 57.099 54.840 0.103 0.000 0.752 263 L CB -0.946 41.191 42.059 0.129 0.000 0.896 263 L HN 0.589 nan 8.230 nan 0.000 0.433 264 S N -1.851 113.808 115.700 -0.068 0.000 2.447 264 S HA -0.171 4.299 4.470 0.000 0.000 0.233 264 S C 1.795 176.331 174.600 -0.107 0.000 1.006 264 S CA 0.926 58.951 58.200 -0.292 0.000 0.957 264 S CB -0.489 62.298 63.200 -0.688 0.000 0.773 264 S HN 0.677 nan 8.310 nan 0.000 0.507 265 Q N 0.290 120.065 119.800 -0.041 0.000 2.212 265 Q HA 0.241 4.581 4.340 0.000 0.000 0.199 265 Q C 2.090 178.127 176.000 0.063 0.000 0.950 265 Q CA 0.806 56.638 55.803 0.048 0.000 0.863 265 Q CB -0.238 28.516 28.738 0.028 0.000 0.944 265 Q HN 0.590 nan 8.270 nan 0.000 0.465 266 M N 0.081 119.691 119.600 0.017 0.000 2.319 266 M HA -0.046 4.434 4.480 0.000 0.000 0.265 266 M C 1.257 177.548 176.300 -0.014 0.000 1.068 266 M CA 1.053 56.363 55.300 0.018 0.000 1.118 266 M CB 0.237 32.833 32.600 -0.007 0.000 1.395 266 M HN 0.150 nan 8.290 nan 0.000 0.435 267 L N -1.172 120.014 121.223 -0.061 0.000 2.741 267 L HA 0.146 4.486 4.340 0.000 0.000 0.237 267 L C 0.437 177.340 176.870 0.055 0.000 1.178 267 L CA -0.356 54.374 54.840 -0.184 0.000 0.973 267 L CB -0.819 41.102 42.059 -0.230 0.000 1.255 267 L HN 0.211 nan 8.230 nan 0.000 0.498 268 H N -1.379 117.704 119.070 0.021 0.000 2.897 268 H HA -0.074 4.482 4.556 0.000 0.000 0.347 268 H C 0.716 176.045 175.328 0.002 0.000 1.068 268 H CA 0.468 56.519 56.048 0.005 0.000 1.426 268 H CB 0.778 30.541 29.762 0.003 0.000 1.410 268 H HN 0.004 nan 8.280 nan 0.000 0.597 269 Y N 1.178 121.516 120.300 0.063 0.000 2.153 269 Y HA -0.140 4.410 4.550 0.000 0.000 0.289 269 Y C 1.195 176.623 175.900 -0.787 0.000 1.127 269 Y CA 1.581 59.583 58.100 -0.162 0.000 1.131 269 Y CB -0.105 38.372 38.460 0.029 0.000 0.995 269 Y HN 0.667 nan 8.280 nan 0.000 0.505 270 D N 0.646 120.814 120.400 -0.387 0.000 2.358 270 D HA 0.036 4.676 4.640 0.000 0.000 0.258 270 D C -1.976 174.115 176.300 -0.349 0.000 1.223 270 D CA -1.992 51.555 54.000 -0.755 0.000 0.886 270 D CB 1.245 41.901 40.800 -0.241 0.000 1.120 270 D HN 0.025 nan 8.370 nan 0.000 0.482 271 P HA -0.130 nan 4.420 nan 0.000 0.216 271 P C 0.982 178.233 177.300 -0.082 0.000 1.150 271 P CA 0.809 63.832 63.100 -0.129 0.000 0.837 271 P CB 0.238 31.898 31.700 -0.067 0.000 0.786 272 N N -0.520 118.137 118.700 -0.071 0.000 2.272 272 N HA -0.146 4.594 4.740 0.000 0.000 0.185 272 N C 1.235 176.691 175.510 -0.090 0.000 1.014 272 N CA 1.132 54.155 53.050 -0.044 0.000 0.870 272 N CB -0.205 38.278 38.487 -0.006 0.000 0.975 272 N HN 0.211 nan 8.380 nan 0.000 0.433 273 K N 0.438 120.727 120.400 -0.184 0.000 2.360 273 K HA 0.101 4.421 4.320 0.000 0.000 0.196 273 K C 0.580 176.957 176.600 -0.371 0.000 1.049 273 K CA -0.198 55.888 56.287 -0.336 0.000 1.049 273 K CB 0.547 32.695 32.500 -0.586 0.000 0.881 273 K HN 0.125 nan 8.250 nan 0.000 0.542 274 R N 1.920 122.301 120.500 -0.200 0.000 2.522 274 R HA 0.096 4.436 4.340 0.000 0.000 0.284 274 R C 0.135 176.427 176.300 -0.014 0.000 1.032 274 R CA -0.049 56.026 56.100 -0.041 0.000 1.049 274 R CB 0.115 30.451 30.300 0.060 0.000 0.956 274 R HN 0.068 nan 8.270 nan 0.000 0.422 275 I N 3.855 124.436 120.570 0.018 0.000 2.775 275 I HA -0.095 4.075 4.170 0.000 0.000 0.290 275 I C 0.368 176.522 176.117 0.061 0.000 1.203 275 I CA 0.538 61.861 61.300 0.039 0.000 1.433 275 I CB 0.687 38.722 38.000 0.058 0.000 1.354 275 I HN 0.864 nan 8.210 nan 0.000 0.579 276 S N 5.853 121.593 115.700 0.067 0.000 2.632 276 S HA 0.403 4.873 4.470 0.000 0.000 0.267 276 S C 0.961 175.613 174.600 0.087 0.000 1.276 276 S CA -0.140 58.114 58.200 0.090 0.000 0.998 276 S CB 1.707 64.961 63.200 0.090 0.000 0.953 276 S HN 0.792 nan 8.310 nan 0.000 0.547 277 A N 1.199 124.072 122.820 0.089 0.000 1.968 277 A HA 0.020 4.340 4.320 0.000 0.000 0.217 277 A C 2.153 179.742 177.584 0.009 0.000 1.169 277 A CA 1.281 53.332 52.037 0.022 0.000 0.638 277 A CB -0.765 18.203 19.000 -0.053 0.000 0.812 277 A HN 0.923 nan 8.150 nan 0.000 0.446 278 K N -0.066 120.356 120.400 0.038 0.000 2.057 278 K HA -0.097 4.223 4.320 0.000 0.000 0.207 278 K C 2.073 178.706 176.600 0.056 0.000 1.049 278 K CA 1.259 57.567 56.287 0.035 0.000 0.931 278 K CB -0.272 32.261 32.500 0.055 0.000 0.714 278 K HN 0.367 nan 8.250 nan 0.000 0.440 279 A N 0.826 123.693 122.820 0.078 0.000 1.968 279 A HA 0.029 4.349 4.320 0.000 0.000 0.217 279 A C 2.239 179.917 177.584 0.156 0.000 1.169 279 A CA 1.412 53.513 52.037 0.106 0.000 0.638 279 A CB -0.481 18.577 19.000 0.098 0.000 0.812 279 A HN 0.443 nan 8.150 nan 0.000 0.446 280 A N -0.095 122.810 122.820 0.143 0.000 1.972 280 A HA -0.034 4.286 4.320 0.000 0.000 0.219 280 A C 2.035 179.808 177.584 0.315 0.000 1.169 280 A CA 1.368 53.535 52.037 0.217 0.000 0.635 280 A CB -0.543 18.545 19.000 0.146 0.000 0.810 280 A HN 0.473 nan 8.150 nan 0.000 0.446 281 L N -1.168 120.136 121.223 0.134 0.000 2.291 281 L HA -0.102 4.238 4.340 0.000 0.000 0.214 281 L C 2.706 179.722 176.870 0.244 0.000 1.120 281 L CA 0.741 55.619 54.840 0.062 0.000 0.799 281 L CB -0.295 41.705 42.059 -0.099 0.000 0.925 281 L HN 0.445 nan 8.230 nan 0.000 0.446 282 A N -2.222 120.740 122.820 0.238 0.000 2.218 282 A HA -0.057 4.263 4.320 0.000 0.000 0.209 282 A C 1.038 178.779 177.584 0.260 0.000 1.168 282 A CA -0.061 52.104 52.037 0.213 0.000 0.804 282 A CB -0.505 18.580 19.000 0.142 0.000 0.834 282 A HN 0.299 nan 8.150 nan 0.000 0.482 283 H N 0.508 119.753 119.070 0.292 0.000 2.871 283 H HA 0.059 4.615 4.556 0.000 0.000 0.355 283 H C -1.626 173.851 175.328 0.248 0.000 1.092 283 H CA -0.889 55.314 56.048 0.259 0.000 1.420 283 H CB 1.107 31.038 29.762 0.281 0.000 1.400 283 H HN 0.024 nan 8.280 nan 0.000 0.604 284 P HA -0.195 nan 4.420 nan 0.000 0.216 284 P C 1.454 178.825 177.300 0.118 0.000 1.150 284 P CA 0.960 64.047 63.100 -0.022 0.000 0.843 284 P CB -0.208 31.409 31.700 -0.139 0.000 0.787 285 F N -0.469 119.558 119.950 0.130 0.000 2.176 285 F HA -0.213 4.314 4.527 0.000 0.000 0.301 285 F C 1.380 177.041 175.800 -0.232 0.000 1.071 285 F CA 1.528 59.484 58.000 -0.073 0.000 1.289 285 F CB -0.722 38.142 39.000 -0.227 0.000 1.028 285 F HN -0.166 nan 8.300 nan 0.000 0.494 286 F N -0.225 119.721 119.950 -0.006 0.000 2.693 286 F HA 0.164 4.691 4.527 0.000 0.000 0.303 286 F C 2.139 177.802 175.800 -0.228 0.000 1.097 286 F CA 0.203 58.080 58.000 -0.206 0.000 1.330 286 F CB -0.888 38.131 39.000 0.032 0.000 1.067 286 F HN 0.028 nan 8.300 nan 0.000 0.565 287 Q N 1.025 120.817 119.800 -0.013 0.000 2.181 287 Q HA -0.192 4.148 4.340 0.000 0.000 0.205 287 Q C 1.133 177.081 176.000 -0.088 0.000 0.980 287 Q CA 2.024 57.810 55.803 -0.028 0.000 0.862 287 Q CB 0.002 28.728 28.738 -0.021 0.000 0.905 287 Q HN 0.450 nan 8.270 nan 0.000 0.429 288 D N -0.696 119.618 120.400 -0.144 0.000 2.402 288 D HA 0.019 4.659 4.640 0.000 0.000 0.216 288 D C 0.426 176.612 176.300 -0.189 0.000 1.128 288 D CA -0.205 53.708 54.000 -0.145 0.000 0.833 288 D CB -0.097 40.625 40.800 -0.131 0.000 0.971 288 D HN 0.113 nan 8.370 nan 0.000 0.503 289 V N 1.779 121.538 119.914 -0.258 0.000 3.032 289 V HA 0.272 4.392 4.120 0.000 0.000 0.307 289 V C 0.351 176.300 176.094 -0.243 0.000 1.097 289 V CA 0.994 63.109 62.300 -0.309 0.000 1.191 289 V CB 0.917 32.411 31.823 -0.549 0.000 0.964 289 V HN 0.585 nan 8.190 nan 0.000 0.494 290 T N 2.827 117.277 114.554 -0.174 0.000 2.654 290 T HA 0.484 4.834 4.350 0.000 0.000 0.289 290 T C -0.637 174.029 174.700 -0.056 0.000 1.062 290 T CA -0.731 61.306 62.100 -0.105 0.000 1.041 290 T CB 1.520 70.341 68.868 -0.078 0.000 1.417 290 T HN 0.691 nan 8.240 nan 0.000 0.510 291 K N 1.697 122.082 120.400 -0.025 0.000 2.762 291 K HA 0.466 4.786 4.320 0.000 0.000 0.180 291 K C -2.643 173.954 176.600 -0.005 0.000 1.067 291 K CA -1.625 54.666 56.287 0.007 0.000 0.973 291 K CB 0.070 32.590 32.500 0.034 0.000 1.290 291 K HN 0.371 nan 8.250 nan 0.000 0.604 292 P HA -0.080 nan 4.420 nan 0.000 0.270 292 P C -0.852 176.438 177.300 -0.017 0.000 1.227 292 P CA -0.588 62.495 63.100 -0.029 0.000 0.788 292 P CB 0.638 32.308 31.700 -0.050 0.000 0.926 293 V N -1.316 118.600 119.914 0.003 0.000 2.459 293 V HA 0.630 4.750 4.120 0.000 0.000 0.295 293 V C -2.332 173.784 176.094 0.038 0.000 1.029 293 V CA -2.304 60.008 62.300 0.019 0.000 0.874 293 V CB 1.017 32.858 31.823 0.028 0.000 0.985 293 V HN 0.440 nan 8.190 nan 0.000 0.438 294 P HA 0.162 nan 4.420 nan 0.000 0.272 294 P C -0.606 176.803 177.300 0.181 0.000 1.223 294 P CA -0.036 63.128 63.100 0.105 0.000 0.784 294 P CB 0.369 31.989 31.700 -0.132 0.000 0.923 295 H N 3.384 122.560 119.070 0.176 0.000 2.846 295 H HA 0.270 4.826 4.556 0.000 0.000 0.278 295 H C -0.784 174.674 175.328 0.217 0.000 1.117 295 H CA -0.514 55.618 56.048 0.140 0.000 1.406 295 H CB -0.016 29.808 29.762 0.105 0.000 1.445 295 H HN 0.292 nan 8.280 nan 0.000 0.469 296 L N 6.571 127.762 121.223 -0.053 0.000 2.257 296 L HA 0.327 4.667 4.340 0.000 0.000 0.290 296 L C 0.482 177.241 176.870 -0.185 0.000 1.044 296 L CA -0.572 54.231 54.840 -0.062 0.000 0.810 296 L CB 1.116 43.163 42.059 -0.021 0.000 1.193 296 L HN 0.567 nan 8.230 nan 0.000 0.425 297 R N 4.387 124.762 120.500 -0.208 0.000 2.429 297 R HA 0.331 4.671 4.340 0.000 0.000 0.302 297 R C -0.158 176.132 176.300 -0.016 0.000 1.268 297 R CA -0.225 55.799 56.100 -0.126 0.000 1.090 297 R CB 0.128 30.360 30.300 -0.113 0.000 1.102 297 R HN 0.536 nan 8.270 nan 0.000 0.522 298 L N 0.000 121.227 121.223 0.007 0.000 2.949 298 L HA 0.000 4.340 4.340 0.000 0.000 0.249 298 L CA 0.000 54.866 54.840 0.044 0.000 0.813 298 L CB 0.000 42.093 42.059 0.056 0.000 0.961 298 L HN 0.000 nan 8.230 nan 0.000 0.502