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 1uw9_1_V DATA FIRST_RESID 10 DATA SEQUENCE GAGFKAGVKD YRLTYYTPDY VVRDTDILAA FRMTPQPGVP PEECGAAVAA DATA SEQUENCE ESSTGTWTTV WTDGLTSLDR YKGRCYDIEP VPGEDNQYIA YVAYXIDLFE DATA SEQUENCE EGSVTNMFTS IVGNVFGFKA LRALRLEDLR IPPAYVKTFV GXPHGIQVER DATA SEQUENCE DKLNKYGRGL LGCTIKPKLG LSAKNYGRAV YECLRGGLDF TXDDENVNSQ DATA SEQUENCE PFMRWRDRFL FVTEAIYKAQ AETGEVKGHY LNATAGTCEE MMKRAVXAKE DATA SEQUENCE LGVPIIMHDY LTGGFTANTS LAIYCRDNGL FLHIHRAMHA VIDRQRNHGI DATA SEQUENCE HFRVLAKALR MSGGDHLHSG TVVGKLEGER EVTLGFVDLM RDDYVEKDRS DATA SEQUENCE RGIYFTQDWX SMPGVMPVAS GGIHVWHMPA LVEIFGDDAC LQFGGGTLGH DATA SEQUENCE PWGNAPGAAA NRVALEACTQ ARNEGRDLAR EGGDVIRSAC KWSPELAAAC DATA SEQUENCE EVWKEIKFEF DTIDKL 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 10 G HA2 0.000 nan 3.960 nan 0.000 0.244 10 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 10 G C 0.000 174.911 174.900 0.018 0.000 0.946 10 G CA 0.000 45.109 45.100 0.015 0.000 0.502 11 A N -0.155 122.679 122.820 0.025 0.000 2.302 11 A HA 0.744 5.064 4.320 -0.000 0.000 0.295 11 A C 0.812 178.429 177.584 0.056 0.000 1.235 11 A CA 0.602 52.658 52.037 0.032 0.000 0.876 11 A CB 0.138 19.156 19.000 0.031 0.000 1.133 11 A HN 1.801 nan 8.150 nan 0.000 0.533 12 G N 0.625 109.459 108.800 0.056 0.000 2.547 12 G HA2 0.454 4.414 3.960 -0.000 0.000 0.291 12 G HA3 0.454 4.414 3.960 -0.000 0.000 0.291 12 G C -0.343 174.649 174.900 0.153 0.000 1.211 12 G CA -0.551 44.604 45.100 0.092 0.000 0.950 12 G HN 0.724 nan 8.290 nan 0.000 0.504 13 F N 0.673 120.643 119.950 0.035 0.000 2.467 13 F HA 0.454 4.981 4.527 -0.000 0.000 0.362 13 F C 0.381 176.198 175.800 0.027 0.000 1.090 13 F CA -0.852 57.180 58.000 0.053 0.000 1.202 13 F CB 0.883 39.942 39.000 0.099 0.000 1.113 13 F HN 0.168 nan 8.300 nan 0.000 0.541 14 K N 6.277 126.449 120.400 -0.380 0.000 2.507 14 K HA 0.610 4.930 4.320 -0.000 0.000 0.253 14 K C -0.787 175.408 176.600 -0.674 0.000 0.969 14 K CA -0.668 55.310 56.287 -0.515 0.000 0.908 14 K CB 1.115 33.492 32.500 -0.205 0.000 1.127 14 K HN 0.833 nan 8.250 nan 0.000 0.437 15 A N 2.521 124.784 122.820 -0.928 0.000 2.445 15 A HA 0.610 4.930 4.320 -0.000 0.000 0.242 15 A C 0.447 177.895 177.584 -0.226 0.000 1.075 15 A CA 0.863 52.591 52.037 -0.515 0.000 0.777 15 A CB 0.147 18.934 19.000 -0.354 0.000 1.013 15 A HN 0.959 nan 8.150 nan 0.000 0.493 16 G N -0.749 107.972 108.800 -0.132 0.000 2.381 16 G HA2 0.316 4.276 3.960 -0.000 0.000 0.672 16 G HA3 0.316 4.276 3.960 -0.000 0.000 0.672 16 G C -0.939 173.896 174.900 -0.108 0.000 1.324 16 G CA -0.448 44.592 45.100 -0.100 0.000 0.975 16 G HN 1.401 nan 8.290 nan 0.000 0.593 17 V N 1.658 121.534 119.914 -0.063 0.000 2.498 17 V HA 0.619 4.739 4.120 -0.000 0.000 0.279 17 V C 0.724 176.786 176.094 -0.054 0.000 1.048 17 V CA 0.646 62.913 62.300 -0.054 0.000 0.967 17 V CB 1.078 32.938 31.823 0.061 0.000 0.988 17 V HN 1.044 nan 8.190 nan 0.000 0.473 18 K N 2.095 122.442 120.400 -0.088 0.000 2.433 18 K HA 0.608 4.928 4.320 -0.000 0.000 0.252 18 K C -1.337 175.201 176.600 -0.104 0.000 1.015 18 K CA -1.082 55.164 56.287 -0.067 0.000 0.860 18 K CB 1.678 34.151 32.500 -0.046 0.000 1.359 18 K HN 0.323 nan 8.250 nan 0.000 0.452 19 D N 1.046 121.418 120.400 -0.047 0.000 2.455 19 D HA 0.012 4.652 4.640 -0.000 0.000 0.241 19 D C 0.584 176.892 176.300 0.014 0.000 1.138 19 D CA 0.244 54.233 54.000 -0.018 0.000 0.877 19 D CB 0.196 41.016 40.800 0.034 0.000 1.187 19 D HN 0.446 nan 8.370 nan 0.000 0.451 20 Y N 1.395 121.749 120.300 0.089 0.000 2.207 20 Y HA -0.219 4.331 4.550 -0.000 0.000 0.287 20 Y C 2.402 178.421 175.900 0.199 0.000 1.156 20 Y CA 1.266 59.456 58.100 0.150 0.000 1.182 20 Y CB -0.258 38.225 38.460 0.038 0.000 0.979 20 Y HN 0.465 nan 8.280 nan 0.000 0.521 21 R N 0.440 121.101 120.500 0.269 0.000 2.193 21 R HA -0.133 4.207 4.340 -0.000 0.000 0.229 21 R C 1.638 178.055 176.300 0.195 0.000 1.110 21 R CA 1.516 57.750 56.100 0.224 0.000 0.988 21 R CB -1.022 29.348 30.300 0.115 0.000 0.871 21 R HN 0.366 nan 8.270 nan 0.000 0.458 22 L N 0.722 122.026 121.223 0.135 0.000 2.201 22 L HA -0.066 4.274 4.340 -0.000 0.000 0.212 22 L C 1.518 178.401 176.870 0.021 0.000 1.105 22 L CA 1.440 56.322 54.840 0.071 0.000 0.775 22 L CB -0.134 41.950 42.059 0.042 0.000 0.913 22 L HN 0.309 nan 8.230 nan 0.000 0.440 23 T N -3.143 111.416 114.554 0.010 0.000 3.026 23 T HA 0.050 4.400 4.350 -0.000 0.000 0.245 23 T C 1.009 175.485 174.700 -0.372 0.000 1.004 23 T CA 0.273 62.227 62.100 -0.243 0.000 1.069 23 T CB 0.148 68.763 68.868 -0.422 0.000 1.005 23 T HN 0.120 nan 8.240 nan 0.000 0.472 24 Y N -0.357 119.985 120.300 0.070 0.000 2.467 24 Y HA 0.412 4.962 4.550 -0.000 0.000 0.250 24 Y C 0.041 175.991 175.900 0.084 0.000 1.155 24 Y CA -1.113 57.011 58.100 0.040 0.000 1.249 24 Y CB 0.455 38.935 38.460 0.033 0.000 1.146 24 Y HN 0.165 nan 8.280 nan 0.000 0.524 25 Y N 2.250 122.598 120.300 0.079 0.000 2.385 25 Y HA 0.416 4.966 4.550 -0.000 0.000 0.341 25 Y C -0.024 175.895 175.900 0.030 0.000 0.965 25 Y CA -1.467 56.660 58.100 0.045 0.000 1.180 25 Y CB 0.674 39.155 38.460 0.035 0.000 1.139 25 Y HN 0.029 nan 8.280 nan 0.000 0.502 26 T N 5.634 119.991 114.554 -0.329 0.000 3.317 26 T HA 0.276 4.626 4.350 -0.000 0.000 0.361 26 T C -2.364 172.180 174.700 -0.261 0.000 1.499 26 T CA -1.781 60.156 62.100 -0.272 0.000 1.529 26 T CB 1.086 69.882 68.868 -0.120 0.000 0.997 26 T HN 0.461 nan 8.240 nan 0.000 0.624 27 P HA 0.055 nan 4.420 nan 0.000 0.230 27 P C 0.218 177.485 177.300 -0.054 0.000 1.158 27 P CA 0.698 63.627 63.100 -0.286 0.000 0.769 27 P CB 0.255 31.734 31.700 -0.368 0.000 0.807 28 D N -1.964 118.411 120.400 -0.042 0.000 2.369 28 D HA 0.004 4.644 4.640 -0.000 0.000 0.211 28 D C 0.395 176.717 176.300 0.037 0.000 1.077 28 D CA -0.323 53.677 54.000 -0.000 0.000 0.842 28 D CB -0.448 40.342 40.800 -0.017 0.000 0.947 28 D HN 0.178 nan 8.370 nan 0.000 0.509 29 Y N 1.920 122.186 120.300 -0.055 0.000 2.620 29 Y HA 0.104 4.654 4.550 -0.000 0.000 0.330 29 Y C -0.164 175.672 175.900 -0.107 0.000 1.186 29 Y CA -0.157 57.898 58.100 -0.074 0.000 1.467 29 Y CB 0.571 38.992 38.460 -0.065 0.000 1.262 29 Y HN -0.335 nan 8.280 nan 0.000 0.550 30 V N 8.616 128.101 119.914 -0.716 0.000 2.350 30 V HA 0.209 4.329 4.120 -0.000 0.000 0.276 30 V C -0.264 175.170 176.094 -1.100 0.000 1.028 30 V CA -0.805 61.096 62.300 -0.664 0.000 0.860 30 V CB 0.769 32.368 31.823 -0.373 0.000 0.990 30 V HN 0.748 nan 8.190 nan 0.000 0.453 31 V N 4.290 123.692 119.914 -0.852 0.000 2.872 31 V HA 0.368 4.488 4.120 -0.000 0.000 0.307 31 V C 0.462 176.319 176.094 -0.396 0.000 1.072 31 V CA -0.431 61.473 62.300 -0.659 0.000 1.148 31 V CB 0.112 31.634 31.823 -0.501 0.000 0.954 31 V HN 0.836 nan 8.190 nan 0.000 0.490 32 R N 2.562 122.928 120.500 -0.224 0.000 2.528 32 R HA 0.322 4.662 4.340 -0.000 0.000 0.271 32 R C 0.291 176.540 176.300 -0.085 0.000 1.056 32 R CA -0.563 55.464 56.100 -0.123 0.000 1.117 32 R CB 0.673 30.950 30.300 -0.039 0.000 1.085 32 R HN 0.774 nan 8.270 nan 0.000 0.530 33 D N 0.337 120.699 120.400 -0.064 0.000 2.371 33 D HA -0.087 4.553 4.640 -0.000 0.000 0.221 33 D C 1.334 177.618 176.300 -0.026 0.000 0.986 33 D CA 1.272 55.245 54.000 -0.045 0.000 0.899 33 D CB 0.171 40.953 40.800 -0.030 0.000 0.902 33 D HN 0.626 nan 8.370 nan 0.000 0.530 34 T N -2.985 111.563 114.554 -0.010 0.000 3.040 34 T HA 0.058 4.408 4.350 -0.000 0.000 0.250 34 T C 0.482 175.193 174.700 0.018 0.000 1.058 34 T CA -0.537 61.572 62.100 0.014 0.000 0.988 34 T CB 0.413 69.302 68.868 0.036 0.000 0.993 34 T HN -0.241 nan 8.240 nan 0.000 0.519 35 D N 1.792 122.200 120.400 0.013 0.000 2.382 35 D HA 0.330 4.970 4.640 -0.000 0.000 0.245 35 D C -0.153 176.144 176.300 -0.005 0.000 1.120 35 D CA -0.423 53.606 54.000 0.049 0.000 0.890 35 D CB 0.687 41.525 40.800 0.063 0.000 1.201 35 D HN 0.181 nan 8.370 nan 0.000 0.433 36 I N 2.064 122.657 120.570 0.038 0.000 2.441 36 I HA 0.125 4.295 4.170 -0.000 0.000 0.287 36 I C 0.101 176.265 176.117 0.079 0.000 1.049 36 I CA -0.086 61.176 61.300 -0.063 0.000 1.381 36 I CB 0.447 38.278 38.000 -0.282 0.000 1.409 36 I HN 0.058 nan 8.210 nan 0.000 0.523 37 L N 6.079 127.216 121.223 -0.144 0.000 2.334 37 L HA 0.880 5.220 4.340 -0.000 0.000 0.276 37 L C -0.075 176.692 176.870 -0.171 0.000 1.014 37 L CA -0.801 53.947 54.840 -0.153 0.000 0.815 37 L CB 1.552 43.305 42.059 -0.511 0.000 1.268 37 L HN 0.658 nan 8.230 nan 0.000 0.428 38 A N 2.013 124.941 122.820 0.180 0.000 2.355 38 A HA 0.876 5.196 4.320 -0.000 0.000 0.317 38 A C -0.652 177.040 177.584 0.181 0.000 1.094 38 A CA -0.543 51.554 52.037 0.100 0.000 0.764 38 A CB 1.701 20.714 19.000 0.022 0.000 1.230 38 A HN 0.760 nan 8.150 nan 0.000 0.448 39 A N 1.883 124.689 122.820 -0.024 0.000 2.267 39 A HA 0.715 5.035 4.320 -0.000 0.000 0.315 39 A C -1.197 176.060 177.584 -0.544 0.000 1.297 39 A CA -0.271 51.527 52.037 -0.398 0.000 0.865 39 A CB -0.162 18.445 19.000 -0.655 0.000 1.165 39 A HN 0.619 nan 8.150 nan 0.000 0.513 40 F N 1.615 121.371 119.950 -0.323 0.000 2.427 40 F HA 0.444 4.971 4.527 -0.000 0.000 0.346 40 F C 0.953 176.604 175.800 -0.247 0.000 1.120 40 F CA -0.320 57.529 58.000 -0.252 0.000 1.033 40 F CB 1.598 40.461 39.000 -0.228 0.000 1.126 40 F HN 0.608 nan 8.300 nan 0.000 0.462 41 R N 5.579 126.068 120.500 -0.019 0.000 2.242 41 R HA 0.398 4.738 4.340 -0.000 0.000 0.334 41 R C -0.834 175.478 176.300 0.021 0.000 1.071 41 R CA -0.183 55.915 56.100 -0.004 0.000 0.922 41 R CB 0.429 30.729 30.300 -0.001 0.000 1.023 41 R HN 0.841 nan 8.270 nan 0.000 0.458 42 M N 3.903 123.523 119.600 0.034 0.000 2.321 42 M HA 0.301 4.781 4.480 -0.000 0.000 0.315 42 M C -1.343 175.008 176.300 0.085 0.000 1.052 42 M CA -0.296 55.012 55.300 0.013 0.000 0.936 42 M CB 2.298 34.878 32.600 -0.032 0.000 1.639 42 M HN 0.427 nan 8.290 nan 0.000 0.433 43 T N 6.244 120.832 114.554 0.057 0.000 2.963 43 T HA 0.472 4.822 4.350 -0.000 0.000 0.343 43 T C -2.669 172.070 174.700 0.066 0.000 1.146 43 T CA -1.121 61.028 62.100 0.082 0.000 1.016 43 T CB 0.750 69.656 68.868 0.064 0.000 1.046 43 T HN 0.444 nan 8.240 nan 0.000 0.496 44 P HA 0.172 nan 4.420 nan 0.000 0.274 44 P C 0.081 177.408 177.300 0.044 0.000 1.231 44 P CA -0.649 62.472 63.100 0.036 0.000 0.790 44 P CB 0.583 32.291 31.700 0.012 0.000 0.951 45 Q N 2.282 122.099 119.800 0.029 0.000 2.421 45 Q HA 0.133 4.473 4.340 -0.000 0.000 0.255 45 Q C -1.902 174.115 176.000 0.028 0.000 1.013 45 Q CA -1.270 54.550 55.803 0.029 0.000 0.895 45 Q CB -0.650 28.104 28.738 0.026 0.000 1.271 45 Q HN 0.363 nan 8.270 nan 0.000 0.460 46 P HA -0.065 nan 4.420 nan 0.000 0.262 46 P C 0.539 177.850 177.300 0.018 0.000 1.182 46 P CA 0.974 64.089 63.100 0.025 0.000 0.761 46 P CB 0.259 31.972 31.700 0.021 0.000 0.795 47 G N 1.504 110.313 108.800 0.015 0.000 2.176 47 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.253 47 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.253 47 G C -0.114 174.787 174.900 0.002 0.000 0.979 47 G CA -0.098 45.007 45.100 0.009 0.000 0.641 47 G HN 0.539 nan 8.290 nan 0.000 0.530 48 V N 2.449 122.362 119.914 -0.002 0.000 2.333 48 V HA 0.440 4.560 4.120 -0.000 0.000 0.274 48 V C -1.616 174.442 176.094 -0.059 0.000 1.028 48 V CA -1.640 60.649 62.300 -0.019 0.000 0.851 48 V CB 1.368 33.186 31.823 -0.009 0.000 1.000 48 V HN 0.123 nan 8.190 nan 0.000 0.456 49 P HA 0.123 nan 4.420 nan 0.000 0.266 49 P C -1.865 175.292 177.300 -0.240 0.000 1.195 49 P CA -1.098 61.916 63.100 -0.143 0.000 0.768 49 P CB 0.227 31.850 31.700 -0.128 0.000 0.838 50 P HA -0.176 nan 4.420 nan 0.000 0.218 50 P C 0.981 178.004 177.300 -0.462 0.000 1.148 50 P CA 1.500 64.261 63.100 -0.565 0.000 0.822 50 P CB 0.177 31.213 31.700 -1.106 0.000 0.784 51 E N -0.034 119.874 120.200 -0.487 0.000 2.077 51 E HA -0.197 4.153 4.350 -0.000 0.000 0.193 51 E C 2.099 178.447 176.600 -0.420 0.000 0.989 51 E CA 1.176 57.163 56.400 -0.689 0.000 0.800 51 E CB -0.677 28.501 29.700 -0.870 0.000 0.746 51 E HN 0.247 nan 8.360 nan 0.000 0.452 52 E N -0.025 120.025 120.200 -0.251 0.000 2.072 52 E HA -0.126 4.224 4.350 -0.000 0.000 0.190 52 E C 1.894 178.420 176.600 -0.123 0.000 0.982 52 E CA 0.909 57.247 56.400 -0.103 0.000 0.803 52 E CB -0.548 29.130 29.700 -0.036 0.000 0.755 52 E HN 0.294 nan 8.360 nan 0.000 0.453 53 C N -0.319 118.872 119.300 -0.182 0.000 2.446 53 C HA 0.060 4.520 4.460 -0.000 0.000 0.277 53 C C 2.660 177.475 174.990 -0.291 0.000 1.275 53 C CA 1.356 60.244 59.018 -0.216 0.000 1.727 53 C CB -1.376 26.249 27.740 -0.191 0.000 2.010 53 C HN 0.636 nan 8.230 nan 0.000 0.486 54 G N -0.167 108.473 108.800 -0.267 0.000 2.418 54 G HA2 -0.023 3.937 3.960 -0.000 0.000 0.217 54 G HA3 -0.023 3.937 3.960 -0.000 0.000 0.217 54 G C 1.944 176.715 174.900 -0.215 0.000 1.158 54 G CA 1.031 45.988 45.100 -0.239 0.000 0.771 54 G HN 0.698 nan 8.290 nan 0.000 0.545 55 A N 1.171 123.902 122.820 -0.148 0.000 1.902 55 A HA 0.295 4.615 4.320 -0.000 0.000 0.217 55 A C 2.810 180.199 177.584 -0.324 0.000 1.181 55 A CA 2.161 54.167 52.037 -0.051 0.000 0.623 55 A CB -0.754 18.323 19.000 0.127 0.000 0.818 55 A HN 0.746 nan 8.150 nan 0.000 0.443 56 A N -0.519 121.971 122.820 -0.550 0.000 1.902 56 A HA -0.016 4.304 4.320 -0.000 0.000 0.217 56 A C 2.232 179.201 177.584 -1.026 0.000 1.181 56 A CA 1.813 53.129 52.037 -1.202 0.000 0.623 56 A CB -0.955 17.467 19.000 -0.964 0.000 0.818 56 A HN 0.383 nan 8.150 nan 0.000 0.443 57 V N -0.156 119.304 119.914 -0.756 0.000 2.295 57 V HA -0.260 3.860 4.120 -0.000 0.000 0.246 57 V C 3.064 178.833 176.094 -0.543 0.000 1.049 57 V CA 2.007 63.864 62.300 -0.737 0.000 1.024 57 V CB -1.237 30.085 31.823 -0.834 0.000 0.648 57 V HN 0.627 nan 8.190 nan 0.000 0.447 58 A N -0.102 122.468 122.820 -0.416 0.000 1.877 58 A HA -0.117 4.203 4.320 -0.000 0.000 0.216 58 A C 2.428 179.803 177.584 -0.349 0.000 1.186 58 A CA 2.174 54.053 52.037 -0.264 0.000 0.620 58 A CB -0.832 18.096 19.000 -0.120 0.000 0.822 58 A HN 0.567 nan 8.150 nan 0.000 0.443 59 A N -0.430 121.970 122.820 -0.699 0.000 1.858 59 A HA -0.140 4.180 4.320 -0.000 0.000 0.216 59 A C 1.844 179.088 177.584 -0.566 0.000 1.190 59 A CA 1.570 52.915 52.037 -1.154 0.000 0.617 59 A CB -0.417 17.758 19.000 -1.375 0.000 0.827 59 A HN 0.482 nan 8.150 nan 0.000 0.443 60 E N 0.312 120.196 120.200 -0.526 0.000 2.502 60 E HA -0.023 4.327 4.350 -0.000 0.000 0.194 60 E C 1.283 177.800 176.600 -0.139 0.000 1.062 60 E CA 0.827 57.053 56.400 -0.290 0.000 0.867 60 E CB -0.045 29.407 29.700 -0.414 0.000 0.888 60 E HN 0.708 nan 8.360 nan 0.000 0.510 61 S N -0.894 114.740 115.700 -0.109 0.000 2.568 61 S HA 0.143 4.612 4.470 -0.000 0.000 0.232 61 S C 1.302 175.991 174.600 0.148 0.000 0.975 61 S CA 0.223 58.462 58.200 0.065 0.000 0.949 61 S CB 0.315 63.628 63.200 0.188 0.000 0.829 61 S HN 0.138 nan 8.310 nan 0.000 0.479 62 S N 1.364 117.102 115.700 0.063 0.000 4.640 62 S HA 0.176 4.646 4.470 -0.000 0.000 0.157 62 S C 1.307 175.929 174.600 0.036 0.000 0.963 62 S CA 0.575 58.830 58.200 0.092 0.000 1.235 62 S CB -0.222 63.081 63.200 0.172 0.000 1.848 62 S HN 0.526 nan 8.310 nan 0.000 0.751 63 T N -0.951 113.639 114.554 0.061 0.000 2.986 63 T HA 0.496 4.846 4.350 -0.000 0.000 0.264 63 T C 0.769 175.517 174.700 0.080 0.000 0.964 63 T CA 0.391 62.543 62.100 0.086 0.000 0.895 63 T CB 0.221 69.197 68.868 0.179 0.000 1.163 63 T HN 0.757 nan 8.240 nan 0.000 0.517 64 G N 0.285 109.087 108.800 0.003 0.000 2.434 64 G HA2 0.574 4.534 3.960 -0.000 0.000 0.330 64 G HA3 0.574 4.534 3.960 -0.000 0.000 0.330 64 G C -0.898 174.048 174.900 0.076 0.000 1.155 64 G CA -0.319 44.807 45.100 0.043 0.000 0.917 64 G HN 0.260 nan 8.290 nan 0.000 0.493 65 T N -0.937 113.694 114.554 0.128 0.000 2.676 65 T HA 0.418 4.768 4.350 -0.000 0.000 0.269 65 T C 0.749 175.576 174.700 0.212 0.000 0.952 65 T CA -0.508 61.715 62.100 0.206 0.000 1.040 65 T CB 0.801 69.745 68.868 0.126 0.000 1.352 65 T HN 0.682 nan 8.240 nan 0.000 0.554 66 W N 0.815 122.209 121.300 0.157 0.000 2.699 66 W HA 0.284 4.944 4.660 -0.000 0.000 0.249 66 W C 0.265 176.754 176.519 -0.049 0.000 1.280 66 W CA 0.458 57.847 57.345 0.074 0.000 1.345 66 W CB -1.032 28.494 29.460 0.110 0.000 1.128 66 W HN 0.548 nan 8.180 nan 0.000 0.642 67 T N 0.701 114.816 114.554 -0.732 0.000 2.868 67 T HA 0.315 4.665 4.350 -0.000 0.000 0.306 67 T C -0.528 173.942 174.700 -0.383 0.000 1.224 67 T CA -0.334 61.347 62.100 -0.699 0.000 1.012 67 T CB 1.798 69.864 68.868 -1.337 0.000 1.221 67 T HN -0.214 nan 8.240 nan 0.000 0.499 68 T N 2.655 117.097 114.554 -0.187 0.000 2.870 68 T HA 0.460 4.810 4.350 -0.000 0.000 0.300 68 T C 0.253 175.017 174.700 0.107 0.000 0.989 68 T CA -0.344 61.755 62.100 -0.002 0.000 1.139 68 T CB 0.194 69.106 68.868 0.073 0.000 0.920 68 T HN 0.688 nan 8.240 nan 0.000 0.537 69 V N 3.154 123.084 119.914 0.028 0.000 2.547 69 V HA 0.484 4.604 4.120 -0.000 0.000 0.299 69 V C 1.165 177.095 176.094 -0.274 0.000 1.040 69 V CA -1.134 61.091 62.300 -0.126 0.000 0.913 69 V CB 1.282 32.949 31.823 -0.260 0.000 0.992 69 V HN 1.053 nan 8.190 nan 0.000 0.449 70 W N 2.502 123.346 121.300 -0.760 0.000 2.467 70 W HA -0.081 4.579 4.660 -0.000 0.000 0.275 70 W C 1.440 177.712 176.519 -0.411 0.000 1.239 70 W CA 1.327 58.052 57.345 -1.032 0.000 1.266 70 W CB -1.627 26.883 29.460 -1.583 0.000 1.112 70 W HN 0.745 nan 8.180 nan 0.000 0.576 71 T N -0.884 113.028 114.554 -1.071 0.000 2.977 71 T HA -0.217 4.133 4.350 -0.000 0.000 0.271 71 T C 1.109 175.593 174.700 -0.359 0.000 1.105 71 T CA 1.583 63.129 62.100 -0.923 0.000 1.116 71 T CB -0.618 67.623 68.868 -1.046 0.000 0.878 71 T HN -0.079 nan 8.240 nan 0.000 0.509 72 D N 2.100 122.359 120.400 -0.234 0.000 2.158 72 D HA -0.064 4.576 4.640 -0.000 0.000 0.197 72 D C 2.332 178.614 176.300 -0.030 0.000 0.995 72 D CA 1.480 55.426 54.000 -0.090 0.000 0.846 72 D CB -0.922 39.860 40.800 -0.030 0.000 0.941 72 D HN 0.606 nan 8.370 nan 0.000 0.456 73 G N 0.033 108.834 108.800 0.002 0.000 2.509 73 G HA2 -0.130 3.829 3.960 -0.000 0.000 0.218 73 G HA3 -0.130 3.829 3.960 -0.000 0.000 0.218 73 G C 1.597 176.528 174.900 0.052 0.000 1.124 73 G CA 0.028 45.160 45.100 0.054 0.000 0.776 73 G HN 0.281 nan 8.290 nan 0.000 0.547 74 L N -0.293 120.947 121.223 0.028 0.000 2.395 74 L HA 0.167 4.507 4.340 -0.000 0.000 0.218 74 L C 1.654 178.539 176.870 0.024 0.000 1.130 74 L CA 0.488 55.347 54.840 0.033 0.000 0.826 74 L CB 0.004 42.071 42.059 0.012 0.000 0.941 74 L HN 0.225 nan 8.230 nan 0.000 0.451 75 T N -2.499 112.068 114.554 0.022 0.000 2.676 75 T HA 0.290 4.640 4.350 -0.000 0.000 0.269 75 T C -0.543 174.209 174.700 0.088 0.000 0.952 75 T CA -0.457 61.684 62.100 0.069 0.000 1.040 75 T CB 1.983 70.884 68.868 0.056 0.000 1.352 75 T HN -0.158 nan 8.240 nan 0.000 0.554 76 S N 1.695 117.487 115.700 0.153 0.000 2.577 76 S HA 0.354 4.824 4.470 -0.000 0.000 0.294 76 S C 0.963 175.617 174.600 0.090 0.000 1.161 76 S CA -0.691 57.550 58.200 0.069 0.000 1.143 76 S CB 0.138 63.331 63.200 -0.012 0.000 0.991 76 S HN 0.574 nan 8.310 nan 0.000 0.475 77 L N 4.199 125.455 121.223 0.056 0.000 2.081 77 L HA -0.057 4.283 4.340 -0.000 0.000 0.212 77 L C 1.799 178.644 176.870 -0.041 0.000 1.080 77 L CA 1.975 56.837 54.840 0.035 0.000 0.754 77 L CB -0.493 41.554 42.059 -0.021 0.000 0.893 77 L HN 0.589 nan 8.230 nan 0.000 0.433 78 D N -1.044 119.306 120.400 -0.083 0.000 2.158 78 D HA -0.241 4.399 4.640 -0.000 0.000 0.197 78 D C 2.319 178.524 176.300 -0.159 0.000 0.995 78 D CA 1.136 55.063 54.000 -0.121 0.000 0.846 78 D CB -0.116 40.626 40.800 -0.096 0.000 0.941 78 D HN 0.318 nan 8.370 nan 0.000 0.456 79 R N -0.890 119.473 120.500 -0.229 0.000 2.092 79 R HA -0.125 4.214 4.340 -0.000 0.000 0.231 79 R C 1.412 177.420 176.300 -0.487 0.000 1.119 79 R CA 1.115 56.951 56.100 -0.439 0.000 0.970 79 R CB 0.040 29.904 30.300 -0.728 0.000 0.864 79 R HN 0.244 nan 8.270 nan 0.000 0.440 80 Y N 0.294 120.571 120.300 -0.038 0.000 2.498 80 Y HA 0.147 4.697 4.550 -0.000 0.000 0.259 80 Y C 0.146 176.036 175.900 -0.016 0.000 1.086 80 Y CA -0.299 57.784 58.100 -0.028 0.000 1.287 80 Y CB 0.184 38.627 38.460 -0.028 0.000 1.146 80 Y HN -0.071 nan 8.280 nan 0.000 0.523 81 K N 1.333 121.788 120.400 0.092 0.000 2.436 81 K HA 0.302 4.622 4.320 -0.000 0.000 0.275 81 K C 0.615 177.244 176.600 0.049 0.000 0.999 81 K CA 0.127 56.482 56.287 0.115 0.000 0.980 81 K CB 0.586 33.072 32.500 -0.024 0.000 0.919 81 K HN 0.142 nan 8.250 nan 0.000 0.484 82 G N 2.546 111.412 108.800 0.110 0.000 2.527 82 G HA2 0.205 4.165 3.960 -0.000 0.000 0.248 82 G HA3 0.205 4.165 3.960 -0.000 0.000 0.248 82 G C -0.788 174.082 174.900 -0.049 0.000 1.231 82 G CA -0.868 44.176 45.100 -0.094 0.000 0.838 82 G HN 0.655 nan 8.290 nan 0.000 0.570 83 R N 0.381 120.779 120.500 -0.170 0.000 2.483 83 R HA 0.264 4.604 4.340 -0.000 0.000 0.303 83 R C -0.960 175.373 176.300 0.055 0.000 0.987 83 R CA -0.631 55.414 56.100 -0.092 0.000 0.881 83 R CB 1.712 31.805 30.300 -0.345 0.000 1.177 83 R HN 0.526 nan 8.270 nan 0.000 0.451 84 C N 5.370 124.728 119.300 0.096 0.000 2.520 84 C HA 0.177 4.637 4.460 -0.000 0.000 0.369 84 C C 1.061 176.161 174.990 0.184 0.000 1.244 84 C CA -0.399 58.701 59.018 0.137 0.000 1.677 84 C CB -1.242 26.596 27.740 0.163 0.000 2.324 84 C HN 0.982 nan 8.230 nan 0.000 0.557 85 Y N 1.955 122.345 120.300 0.151 0.000 2.444 85 Y HA 0.530 5.080 4.550 -0.000 0.000 0.249 85 Y C 0.246 176.227 175.900 0.134 0.000 1.134 85 Y CA -0.433 57.732 58.100 0.109 0.000 1.261 85 Y CB 0.002 38.586 38.460 0.207 0.000 1.143 85 Y HN 0.512 nan 8.280 nan 0.000 0.523 86 D N 0.467 120.787 120.400 -0.134 0.000 2.769 86 D HA 0.466 5.106 4.640 -0.000 0.000 0.219 86 D C -1.640 174.775 176.300 0.192 0.000 1.245 86 D CA -0.409 53.610 54.000 0.031 0.000 0.801 86 D CB 2.041 42.766 40.800 -0.124 0.000 1.598 86 D HN 0.165 nan 8.370 nan 0.000 0.485 87 I N 1.873 122.577 120.570 0.223 0.000 2.478 87 I HA 0.325 4.495 4.170 -0.000 0.000 0.287 87 I C -0.315 175.938 176.117 0.227 0.000 1.042 87 I CA -0.660 60.762 61.300 0.203 0.000 1.067 87 I CB 2.154 40.203 38.000 0.082 0.000 1.233 87 I HN 0.144 nan 8.210 nan 0.000 0.431 88 E N 7.505 127.868 120.200 0.271 0.000 2.171 88 E HA 0.411 4.761 4.350 -0.000 0.000 0.271 88 E C -2.417 174.321 176.600 0.230 0.000 0.916 88 E CA -1.899 54.645 56.400 0.239 0.000 0.774 88 E CB 2.011 31.876 29.700 0.275 0.000 1.128 88 E HN 0.260 nan 8.360 nan 0.000 0.403 89 P HA 0.034 nan 4.420 nan 0.000 0.274 89 P C -0.590 176.701 177.300 -0.015 0.000 1.231 89 P CA -0.279 62.855 63.100 0.057 0.000 0.790 89 P CB 0.839 32.569 31.700 0.050 0.000 0.951 90 V N 4.521 124.365 119.914 -0.118 0.000 2.383 90 V HA 0.213 4.333 4.120 -0.000 0.000 0.275 90 V C -2.000 174.054 176.094 -0.067 0.000 1.036 90 V CA -1.869 60.390 62.300 -0.068 0.000 0.889 90 V CB 0.638 32.417 31.823 -0.073 0.000 0.985 90 V HN 0.519 nan 8.190 nan 0.000 0.459 91 P HA 0.219 nan 4.420 nan 0.000 0.263 91 P C 0.934 178.216 177.300 -0.030 0.000 1.195 91 P CA 1.146 64.229 63.100 -0.028 0.000 0.762 91 P CB 0.496 32.186 31.700 -0.017 0.000 0.799 92 G N 1.552 110.333 108.800 -0.032 0.000 2.157 92 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.248 92 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.248 92 G C -0.172 174.705 174.900 -0.038 0.000 0.979 92 G CA -0.373 44.710 45.100 -0.027 0.000 0.650 92 G HN 0.534 nan 8.290 nan 0.000 0.529 93 E N 0.337 120.497 120.200 -0.067 0.000 2.256 93 E HA 0.319 4.668 4.350 -0.000 0.000 0.268 93 E C -0.061 176.462 176.600 -0.130 0.000 0.877 93 E CA -0.677 55.669 56.400 -0.090 0.000 0.757 93 E CB 1.433 31.067 29.700 -0.110 0.000 1.183 93 E HN 0.223 nan 8.360 nan 0.000 0.418 94 D N 0.941 121.283 120.400 -0.097 0.000 2.234 94 D HA -0.088 4.552 4.640 -0.000 0.000 0.205 94 D C 0.620 176.844 176.300 -0.127 0.000 0.962 94 D CA 0.790 54.738 54.000 -0.086 0.000 0.855 94 D CB 0.425 41.205 40.800 -0.034 0.000 0.951 94 D HN 0.225 nan 8.370 nan 0.000 0.500 95 N N 0.085 118.695 118.700 -0.150 0.000 2.536 95 N HA 0.035 4.775 4.740 -0.000 0.000 0.286 95 N C -1.213 174.197 175.510 -0.167 0.000 1.577 95 N CA -0.037 52.952 53.050 -0.101 0.000 0.883 95 N CB 0.617 39.115 38.487 0.019 0.000 1.390 95 N HN -0.059 nan 8.380 nan 0.000 0.491 96 Q N 0.385 119.930 119.800 -0.425 0.000 2.356 96 Q HA 0.416 4.756 4.340 -0.000 0.000 0.270 96 Q C -1.591 174.065 176.000 -0.574 0.000 1.058 96 Q CA -0.676 54.947 55.803 -0.300 0.000 0.802 96 Q CB 1.846 30.497 28.738 -0.145 0.000 1.303 96 Q HN 0.228 nan 8.270 nan 0.000 0.444 97 Y N 1.322 121.616 120.300 -0.010 0.000 2.524 97 Y HA 0.433 4.983 4.550 -0.000 0.000 0.347 97 Y C -0.405 175.476 175.900 -0.030 0.000 1.005 97 Y CA -1.121 56.972 58.100 -0.012 0.000 1.025 97 Y CB 1.423 39.868 38.460 -0.025 0.000 1.275 97 Y HN 0.425 nan 8.280 nan 0.000 0.460 98 I N 2.741 123.381 120.570 0.116 0.000 2.297 98 I HA 0.440 4.610 4.170 -0.000 0.000 0.291 98 I C 0.138 176.194 176.117 -0.101 0.000 1.033 98 I CA -0.685 60.584 61.300 -0.053 0.000 1.253 98 I CB 0.322 38.269 38.000 -0.089 0.000 1.396 98 I HN 0.697 nan 8.210 nan 0.000 0.476 99 A N 7.474 130.220 122.820 -0.124 0.000 2.274 99 A HA 0.614 4.934 4.320 -0.000 0.000 0.309 99 A C -1.145 176.344 177.584 -0.158 0.000 1.226 99 A CA -0.355 51.639 52.037 -0.072 0.000 0.853 99 A CB 0.267 19.239 19.000 -0.046 0.000 1.146 99 A HN 0.539 nan 8.150 nan 0.000 0.518 100 Y N 1.683 121.936 120.300 -0.079 0.000 2.328 100 Y HA 0.475 5.025 4.550 -0.000 0.000 0.337 100 Y C 0.098 175.860 175.900 -0.230 0.000 1.008 100 Y CA -0.316 57.670 58.100 -0.191 0.000 1.129 100 Y CB 1.840 39.951 38.460 -0.582 0.000 1.185 100 Y HN 0.396 nan 8.280 nan 0.000 0.476 101 V N 3.184 123.237 119.914 0.231 0.000 2.540 101 V HA 0.782 4.902 4.120 -0.000 0.000 0.302 101 V C -0.332 175.909 176.094 0.243 0.000 1.035 101 V CA -1.052 61.351 62.300 0.171 0.000 0.873 101 V CB 1.602 33.454 31.823 0.048 0.000 0.992 101 V HN 0.842 nan 8.190 nan 0.000 0.428 102 A N 4.340 127.269 122.820 0.182 0.000 2.304 102 A HA 0.884 5.204 4.320 -0.000 0.000 0.323 102 A C -1.265 176.221 177.584 -0.164 0.000 1.195 102 A CA -0.327 51.768 52.037 0.097 0.000 0.826 102 A CB 0.564 19.650 19.000 0.142 0.000 1.184 102 A HN 0.732 nan 8.150 nan 0.000 0.496 106 D N 1.633 122.123 120.400 0.149 0.000 2.265 106 D HA -0.054 4.586 4.640 -0.000 0.000 0.208 106 D C 2.030 178.365 176.300 0.058 0.000 0.977 106 D CA 1.261 55.348 54.000 0.146 0.000 0.871 106 D CB 0.018 40.964 40.800 0.244 0.000 0.925 106 D HN 0.425 nan 8.370 nan 0.000 0.485 107 L N -0.798 120.374 121.223 -0.085 0.000 2.376 107 L HA -0.008 4.332 4.340 -0.000 0.000 0.219 107 L C 0.141 176.650 176.870 -0.601 0.000 1.133 107 L CA 0.353 54.941 54.840 -0.421 0.000 0.816 107 L CB -0.157 41.490 42.059 -0.687 0.000 0.933 107 L HN -0.090 nan 8.230 nan 0.000 0.449 108 F N -0.492 119.423 119.950 -0.058 0.000 2.480 108 F HA 0.304 4.831 4.527 -0.000 0.000 0.329 108 F C 0.635 176.467 175.800 0.054 0.000 1.091 108 F CA -1.134 56.828 58.000 -0.064 0.000 0.972 108 F CB 1.057 39.849 39.000 -0.346 0.000 1.150 108 F HN -0.195 nan 8.300 nan 0.000 0.467 109 E N 1.848 122.208 120.200 0.267 0.000 2.324 109 E HA 0.105 4.455 4.350 -0.000 0.000 0.271 109 E C -0.740 176.001 176.600 0.235 0.000 1.028 109 E CA -0.527 55.985 56.400 0.186 0.000 0.890 109 E CB 0.522 30.286 29.700 0.106 0.000 1.004 109 E HN 0.495 nan 8.360 nan 0.000 0.431 110 E N 2.615 122.895 120.200 0.133 0.000 2.529 110 E HA 0.114 4.464 4.350 -0.000 0.000 0.259 110 E C 0.933 177.310 176.600 -0.372 0.000 0.966 110 E CA 1.416 57.792 56.400 -0.041 0.000 0.937 110 E CB 0.425 30.097 29.700 -0.048 0.000 0.923 110 E HN 0.813 nan 8.360 nan 0.000 0.468 111 G N 2.646 110.807 108.800 -1.066 0.000 2.168 111 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.263 111 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.263 111 G C 0.363 174.759 174.900 -0.840 0.000 0.977 111 G CA 0.465 44.657 45.100 -1.514 0.000 0.659 111 G HN 0.568 nan 8.290 nan 0.000 0.533 112 S N -0.296 115.192 115.700 -0.352 0.000 2.528 112 S HA 0.539 5.009 4.470 -0.000 0.000 0.303 112 S C 1.565 176.317 174.600 0.253 0.000 1.123 112 S CA 0.127 58.356 58.200 0.048 0.000 1.138 112 S CB 1.173 64.413 63.200 0.066 0.000 0.984 112 S HN 0.561 nan 8.310 nan 0.000 0.474 113 V N 4.837 124.891 119.914 0.233 0.000 2.343 113 V HA -0.143 3.977 4.120 -0.000 0.000 0.247 113 V C 2.622 178.588 176.094 -0.213 0.000 1.051 113 V CA 2.493 64.728 62.300 -0.109 0.000 1.036 113 V CB -1.111 30.350 31.823 -0.603 0.000 0.654 113 V HN 0.837 nan 8.190 nan 0.000 0.451 114 T N 0.116 114.605 114.554 -0.108 0.000 2.653 114 T HA -0.298 4.052 4.350 -0.000 0.000 0.268 114 T C 1.920 176.694 174.700 0.122 0.000 1.035 114 T CA 2.127 64.243 62.100 0.026 0.000 1.154 114 T CB -0.523 68.403 68.868 0.098 0.000 0.862 114 T HN 0.584 nan 8.240 nan 0.000 0.441 115 N N 0.386 119.178 118.700 0.153 0.000 2.142 115 N HA -0.074 4.666 4.740 -0.000 0.000 0.186 115 N C 2.120 177.803 175.510 0.288 0.000 1.023 115 N CA 1.170 54.337 53.050 0.195 0.000 0.852 115 N CB -0.227 38.376 38.487 0.193 0.000 0.998 115 N HN 0.412 nan 8.380 nan 0.000 0.424 116 M N -0.231 119.589 119.600 0.365 0.000 2.080 116 M HA -0.186 4.294 4.480 -0.000 0.000 0.260 116 M C 1.534 178.036 176.300 0.337 0.000 1.068 116 M CA 1.582 57.120 55.300 0.398 0.000 1.109 116 M CB -0.185 32.570 32.600 0.258 0.000 1.342 116 M HN 0.030 nan 8.290 nan 0.000 0.405 117 F N 0.506 120.467 119.950 0.018 0.000 2.171 117 F HA -0.158 4.369 4.527 -0.000 0.000 0.300 117 F C 2.538 178.371 175.800 0.055 0.000 1.090 117 F CA 1.713 59.719 58.000 0.010 0.000 1.293 117 F CB -1.300 37.691 39.000 -0.014 0.000 1.013 117 F HN 0.190 nan 8.300 nan 0.000 0.486 118 T N -1.214 113.489 114.554 0.249 0.000 2.746 118 T HA -0.160 4.190 4.350 -0.000 0.000 0.267 118 T C 2.364 177.130 174.700 0.111 0.000 1.039 118 T CA 1.672 63.868 62.100 0.160 0.000 1.142 118 T CB -0.357 68.591 68.868 0.132 0.000 0.866 118 T HN 0.146 nan 8.240 nan 0.000 0.444 119 S N 0.798 116.552 115.700 0.089 0.000 2.335 119 S HA 0.094 4.564 4.470 -0.000 0.000 0.217 119 S C 2.059 176.682 174.600 0.039 0.000 1.032 119 S CA 0.805 59.017 58.200 0.020 0.000 0.985 119 S CB -0.305 62.838 63.200 -0.096 0.000 0.896 119 S HN 0.399 nan 8.310 nan 0.000 0.445 120 I N 1.503 122.077 120.570 0.008 0.000 2.394 120 I HA -0.066 4.104 4.170 -0.000 0.000 0.251 120 I C 1.651 177.918 176.117 0.250 0.000 1.136 120 I CA 1.034 62.361 61.300 0.044 0.000 1.425 120 I CB -0.138 37.785 38.000 -0.129 0.000 1.079 120 I HN 0.262 nan 8.210 nan 0.000 0.425 121 V N -3.049 116.948 119.914 0.138 0.000 3.253 121 V HA 0.468 4.588 4.120 -0.000 0.000 0.320 121 V C 1.621 177.809 176.094 0.157 0.000 1.442 121 V CA 0.286 62.709 62.300 0.205 0.000 1.097 121 V CB -0.335 31.361 31.823 -0.211 0.000 1.008 121 V HN 0.218 nan 8.190 nan 0.000 0.463 122 G N 1.854 110.750 108.800 0.160 0.000 2.484 122 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.215 122 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.215 122 G C 1.200 176.203 174.900 0.170 0.000 1.219 122 G CA 1.435 46.618 45.100 0.140 0.000 0.791 122 G HN 0.547 nan 8.290 nan 0.000 0.550 123 N N -0.503 118.321 118.700 0.206 0.000 2.317 123 N HA 0.010 4.750 4.740 -0.000 0.000 0.199 123 N C 2.251 177.968 175.510 0.345 0.000 1.145 123 N CA 0.873 54.072 53.050 0.249 0.000 0.882 123 N CB 0.409 39.045 38.487 0.249 0.000 1.113 123 N HN 0.284 nan 8.380 nan 0.000 0.486 124 V N -1.259 118.800 119.914 0.242 0.000 2.759 124 V HA -0.025 4.095 4.120 -0.000 0.000 0.256 124 V C 1.614 177.747 176.094 0.064 0.000 1.080 124 V CA 1.228 63.535 62.300 0.012 0.000 1.101 124 V CB -1.155 30.449 31.823 -0.366 0.000 0.698 124 V HN -0.075 nan 8.190 nan 0.000 0.477 125 F N 2.447 122.450 119.950 0.088 0.000 2.604 125 F HA 0.306 4.833 4.527 -0.000 0.000 0.298 125 F C 2.295 178.216 175.800 0.202 0.000 1.131 125 F CA 1.095 59.169 58.000 0.124 0.000 1.457 125 F CB -0.609 38.448 39.000 0.094 0.000 1.095 125 F HN 0.342 nan 8.300 nan 0.000 0.574 126 G N -1.700 107.305 108.800 0.343 0.000 3.159 126 G HA2 0.050 4.010 3.960 -0.000 0.000 0.232 126 G HA3 0.050 4.010 3.960 -0.000 0.000 0.232 126 G C 0.107 175.089 174.900 0.136 0.000 1.116 126 G CA -0.210 45.016 45.100 0.210 0.000 0.767 126 G HN 0.013 nan 8.290 nan 0.000 0.547 127 F N 1.531 121.488 119.950 0.011 0.000 2.578 127 F HA 0.201 4.728 4.527 -0.000 0.000 0.376 127 F C 1.763 177.554 175.800 -0.015 0.000 1.085 127 F CA 0.153 58.140 58.000 -0.021 0.000 1.260 127 F CB 1.126 40.083 39.000 -0.073 0.000 1.095 127 F HN -0.047 nan 8.300 nan 0.000 0.573 128 K N 2.731 123.135 120.400 0.007 0.000 2.152 128 K HA -0.168 4.152 4.320 -0.000 0.000 0.206 128 K C 1.971 178.610 176.600 0.065 0.000 1.048 128 K CA 1.268 57.563 56.287 0.013 0.000 0.933 128 K CB -0.160 32.316 32.500 -0.040 0.000 0.721 128 K HN 0.715 nan 8.250 nan 0.000 0.447 129 A N 1.196 124.094 122.820 0.130 0.000 2.172 129 A HA -0.007 4.313 4.320 -0.000 0.000 0.216 129 A C 0.756 178.376 177.584 0.060 0.000 1.154 129 A CA 0.624 52.725 52.037 0.107 0.000 0.701 129 A CB -0.540 18.552 19.000 0.154 0.000 0.789 129 A HN 0.260 nan 8.150 nan 0.000 0.465 130 L N -6.181 115.082 121.223 0.067 0.000 2.341 130 L HA 0.693 5.033 4.340 -0.000 0.000 0.267 130 L C 0.511 177.411 176.870 0.050 0.000 1.009 130 L CA -0.816 54.042 54.840 0.030 0.000 0.819 130 L CB 1.458 43.501 42.059 -0.027 0.000 1.323 130 L HN -0.043 nan 8.230 nan 0.000 0.425 131 R N 1.208 121.737 120.500 0.047 0.000 2.206 131 R HA 0.694 5.034 4.340 -0.000 0.000 0.198 131 R C -0.069 176.280 176.300 0.082 0.000 0.986 131 R CA 0.603 56.734 56.100 0.051 0.000 1.029 131 R CB 0.563 30.887 30.300 0.040 0.000 0.966 131 R HN 0.846 nan 8.270 nan 0.000 0.487 132 A N 0.821 123.716 122.820 0.124 0.000 2.594 132 A HA 0.594 4.913 4.320 -0.000 0.000 0.296 132 A C -2.094 175.590 177.584 0.166 0.000 1.061 132 A CA -0.620 51.580 52.037 0.273 0.000 0.689 132 A CB 1.636 20.763 19.000 0.211 0.000 1.280 132 A HN 0.042 nan 8.150 nan 0.000 0.406 133 L N 0.787 122.102 121.223 0.155 0.000 2.513 133 L HA 0.796 5.136 4.340 -0.000 0.000 0.261 133 L C -0.715 176.068 176.870 -0.145 0.000 0.945 133 L CA -0.105 54.617 54.840 -0.195 0.000 0.848 133 L CB 1.954 43.620 42.059 -0.656 0.000 1.334 133 L HN 0.822 nan 8.230 nan 0.000 0.407 134 R N 4.218 124.726 120.500 0.014 0.000 2.514 134 R HA 0.489 4.829 4.340 -0.000 0.000 0.296 134 R C -1.810 174.559 176.300 0.116 0.000 1.012 134 R CA -0.882 55.304 56.100 0.143 0.000 0.897 134 R CB 1.671 32.027 30.300 0.093 0.000 1.184 134 R HN 0.674 nan 8.270 nan 0.000 0.440 135 L N 4.730 126.055 121.223 0.170 0.000 2.385 135 L HA 0.182 4.522 4.340 -0.000 0.000 0.281 135 L C 0.864 177.635 176.870 -0.164 0.000 1.106 135 L CA 0.663 55.415 54.840 -0.148 0.000 0.856 135 L CB 0.897 42.859 42.059 -0.163 0.000 1.186 135 L HN 0.676 nan 8.230 nan 0.000 0.453 136 E N 2.294 122.300 120.200 -0.324 0.000 2.166 136 E HA 0.092 4.442 4.350 -0.000 0.000 0.192 136 E C -0.206 176.200 176.600 -0.322 0.000 0.967 136 E CA 0.510 56.688 56.400 -0.371 0.000 0.840 136 E CB 0.404 29.601 29.700 -0.837 0.000 0.795 136 E HN 0.682 nan 8.360 nan 0.000 0.470 137 D N -1.112 119.101 120.400 -0.312 0.000 2.623 137 D HA 0.398 5.038 4.640 -0.000 0.000 0.241 137 D C -1.500 174.878 176.300 0.131 0.000 1.241 137 D CA -0.456 53.521 54.000 -0.038 0.000 0.788 137 D CB 1.476 42.283 40.800 0.012 0.000 1.413 137 D HN -0.158 nan 8.370 nan 0.000 0.429 138 L N 1.388 122.703 121.223 0.153 0.000 2.436 138 L HA 0.496 4.836 4.340 -0.000 0.000 0.268 138 L C -0.233 176.559 176.870 -0.130 0.000 0.974 138 L CA -0.917 53.909 54.840 -0.023 0.000 0.826 138 L CB 2.258 44.254 42.059 -0.106 0.000 1.291 138 L HN 0.165 nan 8.230 nan 0.000 0.406 139 R N 4.337 124.520 120.500 -0.529 0.000 2.205 139 R HA 0.370 4.710 4.340 -0.000 0.000 0.342 139 R C -0.917 175.170 176.300 -0.355 0.000 1.058 139 R CA -0.615 55.187 56.100 -0.497 0.000 0.904 139 R CB 0.423 30.250 30.300 -0.788 0.000 1.089 139 R HN 0.435 nan 8.270 nan 0.000 0.471 140 I N 7.799 128.167 120.570 -0.338 0.000 2.301 140 I HA 0.271 4.441 4.170 -0.000 0.000 0.292 140 I C -1.978 173.989 176.117 -0.251 0.000 1.046 140 I CA -2.853 58.280 61.300 -0.279 0.000 1.282 140 I CB 0.941 38.733 38.000 -0.347 0.000 1.409 140 I HN 0.254 nan 8.210 nan 0.000 0.484 141 P HA 0.240 nan 4.420 nan 0.000 0.275 141 P C -2.238 175.047 177.300 -0.025 0.000 1.228 141 P CA -1.528 61.524 63.100 -0.081 0.000 0.786 141 P CB 0.464 32.143 31.700 -0.034 0.000 0.927 142 P HA -0.250 nan 4.420 nan 0.000 0.218 142 P C 1.491 178.835 177.300 0.074 0.000 1.154 142 P CA 2.502 65.621 63.100 0.030 0.000 0.872 142 P CB -0.487 31.237 31.700 0.040 0.000 0.790 143 A N -2.389 120.481 122.820 0.083 0.000 2.019 143 A HA -0.222 4.098 4.320 -0.000 0.000 0.219 143 A C 2.187 179.888 177.584 0.196 0.000 1.164 143 A CA 1.389 53.495 52.037 0.114 0.000 0.644 143 A CB -1.593 17.466 19.000 0.097 0.000 0.805 143 A HN 0.170 nan 8.150 nan 0.000 0.449 144 Y N -0.149 120.180 120.300 0.050 0.000 2.301 144 Y HA 0.009 4.559 4.550 -0.000 0.000 0.295 144 Y C 2.349 178.386 175.900 0.230 0.000 1.119 144 Y CA 0.852 59.016 58.100 0.107 0.000 1.162 144 Y CB -0.279 38.199 38.460 0.030 0.000 1.046 144 Y HN 0.044 nan 8.280 nan 0.000 0.538 145 V N 0.834 120.818 119.914 0.118 0.000 2.317 145 V HA -0.351 3.769 4.120 -0.000 0.000 0.251 145 V C 2.266 178.466 176.094 0.177 0.000 1.065 145 V CA 2.155 64.511 62.300 0.093 0.000 1.049 145 V CB -0.549 31.321 31.823 0.080 0.000 0.651 145 V HN 0.240 nan 8.190 nan 0.000 0.450 146 K N 0.516 120.992 120.400 0.127 0.000 2.442 146 K HA -0.089 4.231 4.320 -0.000 0.000 0.198 146 K C 2.094 178.728 176.600 0.057 0.000 1.042 146 K CA 1.552 57.896 56.287 0.096 0.000 0.958 146 K CB -0.790 31.756 32.500 0.077 0.000 0.766 146 K HN 0.781 nan 8.250 nan 0.000 0.474 147 T N -2.142 112.422 114.554 0.017 0.000 3.113 147 T HA 0.076 4.426 4.350 -0.000 0.000 0.256 147 T C 0.546 175.049 174.700 -0.328 0.000 1.131 147 T CA -0.114 61.886 62.100 -0.167 0.000 1.074 147 T CB -0.222 68.478 68.868 -0.279 0.000 0.944 147 T HN -0.164 nan 8.240 nan 0.000 0.516 148 F N 0.637 120.499 119.950 -0.147 0.000 2.404 148 F HA 0.523 5.050 4.527 -0.000 0.000 0.339 148 F C 1.380 177.137 175.800 -0.072 0.000 1.105 148 F CA -1.386 56.539 58.000 -0.123 0.000 1.087 148 F CB 1.483 40.396 39.000 -0.145 0.000 1.143 148 F HN -0.260 nan 8.300 nan 0.000 0.491 149 V N 2.353 122.313 119.914 0.077 0.000 2.343 149 V HA -0.023 4.097 4.120 -0.000 0.000 0.247 149 V C 1.394 177.515 176.094 0.045 0.000 1.051 149 V CA 1.605 63.926 62.300 0.035 0.000 1.036 149 V CB -1.346 30.479 31.823 0.002 0.000 0.654 149 V HN 1.162 nan 8.190 nan 0.000 0.451 153 H N -0.873 118.238 119.070 0.068 0.000 1.955 153 H HA 0.483 5.039 4.556 -0.000 0.000 0.196 153 H C 1.003 176.360 175.328 0.049 0.000 0.891 153 H CA 1.137 57.248 56.048 0.105 0.000 1.001 153 H CB 0.537 30.463 29.762 0.273 0.000 1.195 153 H HN 0.292 nan 8.280 nan 0.000 0.384 154 G N 1.172 110.044 108.800 0.120 0.000 2.746 154 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.685 154 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.685 154 G C 0.771 175.687 174.900 0.027 0.000 1.350 154 G CA -0.042 45.075 45.100 0.028 0.000 0.837 154 G HN 0.200 nan 8.290 nan 0.000 0.564 155 I N 0.176 120.744 120.570 -0.004 0.000 2.127 155 I HA -0.263 3.907 4.170 -0.000 0.000 0.241 155 I C 3.009 179.145 176.117 0.031 0.000 1.075 155 I CA 2.380 63.677 61.300 -0.006 0.000 1.334 155 I CB -0.322 37.673 38.000 -0.008 0.000 1.040 155 I HN 0.621 nan 8.210 nan 0.000 0.405 156 Q N 0.180 120.016 119.800 0.060 0.000 2.030 156 Q HA -0.154 4.186 4.340 -0.000 0.000 0.204 156 Q C 2.307 178.383 176.000 0.126 0.000 0.986 156 Q CA 1.635 57.498 55.803 0.099 0.000 0.843 156 Q CB -0.658 28.134 28.738 0.091 0.000 0.904 156 Q HN 0.354 nan 8.270 nan 0.000 0.420 157 V N 0.674 120.669 119.914 0.134 0.000 2.407 157 V HA -0.254 3.866 4.120 -0.000 0.000 0.248 157 V C 2.201 178.422 176.094 0.212 0.000 1.055 157 V CA 2.000 64.412 62.300 0.186 0.000 1.049 157 V CB -0.555 31.415 31.823 0.245 0.000 0.662 157 V HN 0.461 nan 8.190 nan 0.000 0.455 158 E N 0.371 120.641 120.200 0.116 0.000 2.031 158 E HA -0.245 4.105 4.350 -0.000 0.000 0.193 158 E C 2.487 179.101 176.600 0.023 0.000 0.994 158 E CA 1.382 57.737 56.400 -0.074 0.000 0.800 158 E CB -0.090 29.347 29.700 -0.437 0.000 0.752 158 E HN 0.498 nan 8.360 nan 0.000 0.447 159 R N 0.365 120.857 120.500 -0.012 0.000 2.091 159 R HA -0.144 4.196 4.340 -0.000 0.000 0.238 159 R C 2.039 178.254 176.300 -0.143 0.000 1.136 159 R CA 1.602 57.628 56.100 -0.123 0.000 0.959 159 R CB -0.230 30.034 30.300 -0.061 0.000 0.856 159 R HN 0.294 nan 8.270 nan 0.000 0.437 160 D N 0.438 120.899 120.400 0.103 0.000 2.117 160 D HA -0.120 4.520 4.640 -0.000 0.000 0.197 160 D C 1.709 178.090 176.300 0.136 0.000 0.987 160 D CA 1.263 55.382 54.000 0.198 0.000 0.829 160 D CB -0.010 40.917 40.800 0.212 0.000 0.961 160 D HN 0.214 nan 8.370 nan 0.000 0.460 161 K N 0.074 120.569 120.400 0.160 0.000 2.103 161 K HA 0.045 4.365 4.320 -0.000 0.000 0.204 161 K C 2.171 178.845 176.600 0.124 0.000 1.052 161 K CA 0.402 56.770 56.287 0.136 0.000 0.945 161 K CB 0.045 32.621 32.500 0.126 0.000 0.722 161 K HN 0.149 nan 8.250 nan 0.000 0.443 162 L N 0.548 121.857 121.223 0.143 0.000 2.395 162 L HA -0.027 4.313 4.340 -0.000 0.000 0.218 162 L C 0.672 177.515 176.870 -0.045 0.000 1.130 162 L CA 0.218 55.104 54.840 0.076 0.000 0.826 162 L CB -0.507 41.598 42.059 0.077 0.000 0.941 162 L HN 0.405 nan 8.230 nan 0.000 0.451 163 N N 1.084 119.716 118.700 -0.113 0.000 2.758 163 N HA -0.184 4.556 4.740 -0.000 0.000 0.248 163 N C -0.519 174.785 175.510 -0.343 0.000 1.076 163 N CA 0.376 53.340 53.050 -0.143 0.000 0.696 163 N CB -0.394 38.110 38.487 0.029 0.000 0.979 163 N HN 0.366 nan 8.380 nan 0.000 0.550 164 K N 1.407 121.398 120.400 -0.681 0.000 2.413 164 K HA 0.410 4.730 4.320 -0.000 0.000 0.257 164 K C -1.441 174.742 176.600 -0.695 0.000 0.946 164 K CA -0.341 55.655 56.287 -0.485 0.000 0.823 164 K CB 1.085 33.431 32.500 -0.258 0.000 1.109 164 K HN 0.111 nan 8.250 nan 0.000 0.427 165 Y N -0.587 119.725 120.300 0.019 0.000 2.534 165 Y HA 0.439 4.989 4.550 -0.000 0.000 0.345 165 Y C 0.959 176.870 175.900 0.018 0.000 1.031 165 Y CA -0.781 57.332 58.100 0.021 0.000 1.022 165 Y CB 2.586 41.059 38.460 0.023 0.000 1.292 165 Y HN 0.753 nan 8.280 nan 0.000 0.459 166 G N 1.478 110.388 108.800 0.184 0.000 2.157 166 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.239 166 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.239 166 G C -0.255 174.692 174.900 0.077 0.000 0.982 166 G CA 0.093 45.262 45.100 0.114 0.000 0.650 166 G HN 0.909 nan 8.290 nan 0.000 0.527 167 R N -1.246 119.294 120.500 0.065 0.000 2.712 167 R HA 0.623 4.963 4.340 -0.000 0.000 0.272 167 R C 0.377 176.699 176.300 0.037 0.000 1.032 167 R CA -0.496 55.633 56.100 0.049 0.000 0.874 167 R CB 0.162 30.485 30.300 0.039 0.000 1.256 167 R HN 1.011 nan 8.270 nan 0.000 0.468 168 G N 1.548 110.372 108.800 0.039 0.000 2.559 168 G HA2 0.299 4.259 3.960 -0.000 0.000 0.235 168 G HA3 0.299 4.259 3.960 -0.000 0.000 0.235 168 G C -0.025 174.882 174.900 0.012 0.000 1.266 168 G CA -0.714 44.401 45.100 0.025 0.000 0.847 168 G HN 0.386 nan 8.290 nan 0.000 0.583 169 L N 0.295 121.519 121.223 0.003 0.000 2.439 169 L HA 0.422 4.762 4.340 -0.000 0.000 0.261 169 L C 0.236 177.134 176.870 0.047 0.000 1.153 169 L CA -0.480 54.368 54.840 0.014 0.000 0.808 169 L CB 0.927 43.037 42.059 0.085 0.000 1.126 169 L HN 0.232 nan 8.230 nan 0.000 0.460 170 L N 1.166 122.413 121.223 0.041 0.000 2.356 170 L HA 0.666 5.006 4.340 -0.000 0.000 0.277 170 L C 0.256 177.204 176.870 0.130 0.000 0.996 170 L CA -0.267 54.631 54.840 0.098 0.000 0.822 170 L CB 1.792 43.893 42.059 0.069 0.000 1.256 170 L HN 0.718 nan 8.230 nan 0.000 0.413 171 G N 0.751 109.640 108.800 0.149 0.000 3.140 171 G HA2 0.655 4.615 3.960 -0.000 0.000 0.271 171 G HA3 0.655 4.615 3.960 -0.000 0.000 0.271 171 G C -1.729 173.198 174.900 0.046 0.000 1.370 171 G CA -0.551 44.609 45.100 0.099 0.000 1.014 171 G HN 0.672 nan 8.290 nan 0.000 0.541 172 C N -0.169 119.100 119.300 -0.051 0.000 3.198 172 C HA 0.537 4.997 4.460 -0.000 0.000 0.438 172 C C -0.367 174.574 174.990 -0.080 0.000 0.952 172 C CA -0.552 58.452 59.018 -0.024 0.000 1.216 172 C CB 0.181 27.932 27.740 0.019 0.000 1.594 172 C HN 0.859 nan 8.230 nan 0.000 0.598 173 T N 7.225 121.757 114.554 -0.037 0.000 2.794 173 T HA 0.389 4.739 4.350 -0.000 0.000 0.296 173 T C 0.641 175.335 174.700 -0.010 0.000 0.949 173 T CA -0.262 61.829 62.100 -0.016 0.000 1.101 173 T CB 0.360 69.251 68.868 0.040 0.000 0.905 173 T HN 0.578 nan 8.240 nan 0.000 0.516 174 I N 3.869 124.421 120.570 -0.029 0.000 2.692 174 I HA 0.191 4.361 4.170 -0.000 0.000 0.284 174 I C 0.697 176.791 176.117 -0.039 0.000 1.159 174 I CA 0.222 61.445 61.300 -0.128 0.000 1.423 174 I CB -0.044 37.654 38.000 -0.502 0.000 1.380 174 I HN 0.474 nan 8.210 nan 0.000 0.580 175 K N 6.077 126.451 120.400 -0.044 0.000 2.477 175 K HA 0.551 4.871 4.320 -0.000 0.000 0.255 175 K C -2.472 174.129 176.600 0.002 0.000 0.952 175 K CA -1.557 54.738 56.287 0.013 0.000 0.826 175 K CB 1.791 34.311 32.500 0.032 0.000 1.331 175 K HN 0.295 nan 8.250 nan 0.000 0.437 176 P HA 0.153 nan 4.420 nan 0.000 0.271 176 P C 0.251 177.581 177.300 0.050 0.000 1.233 176 P CA -0.205 62.909 63.100 0.023 0.000 0.789 176 P CB 0.902 32.597 31.700 -0.007 0.000 0.951 177 K N 0.110 120.538 120.400 0.046 0.000 2.020 177 K HA -0.079 4.240 4.320 -0.000 0.000 0.212 177 K C 0.799 177.459 176.600 0.099 0.000 1.050 177 K CA 1.274 57.608 56.287 0.079 0.000 0.929 177 K CB -0.342 32.188 32.500 0.049 0.000 0.714 177 K HN 0.386 nan 8.250 nan 0.000 0.443 178 L N -1.930 119.280 121.223 -0.022 0.000 2.333 178 L HA 0.433 4.772 4.340 -0.000 0.000 0.263 178 L C 0.753 177.301 176.870 -0.536 0.000 1.014 178 L CA -0.365 54.342 54.840 -0.223 0.000 0.820 178 L CB 2.189 44.144 42.059 -0.174 0.000 1.352 178 L HN 0.497 nan 8.230 nan 0.000 0.421 179 G N 1.061 109.066 108.800 -1.325 0.000 2.201 179 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.212 179 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.212 179 G C -0.209 174.501 174.900 -0.315 0.000 0.994 179 G CA -0.569 43.989 45.100 -0.905 0.000 0.644 179 G HN 0.314 nan 8.290 nan 0.000 0.508 180 L N 2.501 123.691 121.223 -0.055 0.000 2.350 180 L HA 0.549 4.889 4.340 -0.000 0.000 0.275 180 L C 1.509 178.576 176.870 0.329 0.000 1.099 180 L CA -0.094 54.852 54.840 0.178 0.000 0.808 180 L CB 1.451 43.682 42.059 0.288 0.000 1.149 180 L HN 0.455 nan 8.230 nan 0.000 0.442 181 S N 1.858 117.692 115.700 0.224 0.000 2.600 181 S HA 0.224 4.694 4.470 -0.000 0.000 0.265 181 S C 1.145 175.856 174.600 0.185 0.000 1.325 181 S CA -0.123 58.192 58.200 0.192 0.000 1.002 181 S CB 1.461 64.714 63.200 0.089 0.000 0.921 181 S HN 0.716 nan 8.310 nan 0.000 0.554 182 A N 1.677 124.586 122.820 0.148 0.000 1.892 182 A HA -0.166 4.154 4.320 -0.000 0.000 0.218 182 A C 2.187 179.786 177.584 0.024 0.000 1.188 182 A CA 2.043 54.197 52.037 0.195 0.000 0.631 182 A CB -1.044 18.160 19.000 0.340 0.000 0.822 182 A HN 0.968 nan 8.150 nan 0.000 0.447 183 K N -0.758 119.400 120.400 -0.404 0.000 2.057 183 K HA -0.158 4.162 4.320 -0.000 0.000 0.206 183 K C 1.694 178.106 176.600 -0.314 0.000 1.050 183 K CA 1.460 57.205 56.287 -0.904 0.000 0.935 183 K CB -0.177 31.730 32.500 -0.988 0.000 0.715 183 K HN 0.408 nan 8.250 nan 0.000 0.439 184 N N -0.062 118.569 118.700 -0.115 0.000 2.244 184 N HA -0.160 4.580 4.740 -0.000 0.000 0.183 184 N C 1.481 177.017 175.510 0.043 0.000 1.016 184 N CA 0.931 53.970 53.050 -0.019 0.000 0.866 184 N CB -0.296 38.203 38.487 0.020 0.000 0.980 184 N HN 0.248 nan 8.380 nan 0.000 0.430 185 Y N 1.161 121.460 120.300 -0.003 0.000 2.145 185 Y HA -0.118 4.432 4.550 -0.000 0.000 0.286 185 Y C 2.449 178.358 175.900 0.016 0.000 1.145 185 Y CA 1.871 59.995 58.100 0.040 0.000 1.148 185 Y CB -0.637 37.876 38.460 0.087 0.000 0.981 185 Y HN 0.073 nan 8.280 nan 0.000 0.507 186 G N -0.725 108.170 108.800 0.158 0.000 2.422 186 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.218 186 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.218 186 G C 1.730 176.680 174.900 0.083 0.000 1.140 186 G CA 0.765 45.933 45.100 0.113 0.000 0.775 186 G HN 0.343 nan 8.290 nan 0.000 0.545 187 R N 0.618 121.140 120.500 0.037 0.000 2.080 187 R HA -0.007 4.333 4.340 -0.000 0.000 0.236 187 R C 2.791 179.134 176.300 0.070 0.000 1.137 187 R CA 1.735 57.877 56.100 0.069 0.000 0.943 187 R CB -0.499 29.809 30.300 0.013 0.000 0.846 187 R HN 0.236 nan 8.270 nan 0.000 0.431 188 A N 0.371 123.188 122.820 -0.006 0.000 1.902 188 A HA -0.096 4.224 4.320 -0.000 0.000 0.217 188 A C 2.318 179.877 177.584 -0.041 0.000 1.181 188 A CA 1.630 53.637 52.037 -0.049 0.000 0.623 188 A CB -0.568 18.353 19.000 -0.132 0.000 0.818 188 A HN 0.257 nan 8.150 nan 0.000 0.443 189 V N -1.149 118.750 119.914 -0.025 0.000 2.295 189 V HA -0.282 3.838 4.120 -0.000 0.000 0.246 189 V C 2.387 178.520 176.094 0.066 0.000 1.049 189 V CA 2.180 64.493 62.300 0.022 0.000 1.024 189 V CB -1.030 30.796 31.823 0.005 0.000 0.648 189 V HN 0.755 nan 8.190 nan 0.000 0.447 190 Y N 1.514 121.811 120.300 -0.005 0.000 2.128 190 Y HA -0.232 4.317 4.550 -0.000 0.000 0.284 190 Y C 2.543 178.446 175.900 0.006 0.000 1.154 190 Y CA 2.000 60.105 58.100 0.008 0.000 1.149 190 Y CB -0.379 38.090 38.460 0.016 0.000 0.976 190 Y HN 0.285 nan 8.280 nan 0.000 0.505 191 E N -0.363 119.638 120.200 -0.332 0.000 2.110 191 E HA -0.205 4.145 4.350 -0.000 0.000 0.193 191 E C 2.493 178.940 176.600 -0.254 0.000 0.988 191 E CA 1.392 57.549 56.400 -0.405 0.000 0.804 191 E CB -0.921 28.673 29.700 -0.176 0.000 0.745 191 E HN 0.560 nan 8.360 nan 0.000 0.458 192 C N 0.762 119.979 119.300 -0.138 0.000 2.436 192 C HA -0.080 4.380 4.460 -0.000 0.000 0.277 192 C C 2.894 177.831 174.990 -0.089 0.000 1.241 192 C CA 0.400 59.366 59.018 -0.086 0.000 1.721 192 C CB -1.161 26.557 27.740 -0.038 0.000 2.043 192 C HN 0.360 nan 8.230 nan 0.000 0.472 193 L N 1.199 122.380 121.223 -0.070 0.000 2.083 193 L HA -0.157 4.183 4.340 -0.000 0.000 0.209 193 L C 2.890 179.717 176.870 -0.072 0.000 1.083 193 L CA 1.766 56.581 54.840 -0.042 0.000 0.752 193 L CB -0.724 41.346 42.059 0.019 0.000 0.899 193 L HN 0.491 nan 8.230 nan 0.000 0.433 194 R N 0.366 120.776 120.500 -0.150 0.000 2.237 194 R HA -0.051 4.289 4.340 -0.000 0.000 0.219 194 R C 1.836 178.069 176.300 -0.111 0.000 1.080 194 R CA 1.225 57.240 56.100 -0.142 0.000 0.995 194 R CB -0.597 29.517 30.300 -0.311 0.000 0.875 194 R HN 0.247 nan 8.270 nan 0.000 0.462 195 G N -0.614 108.114 108.800 -0.120 0.000 2.880 195 G HA2 0.273 4.233 3.960 -0.000 0.000 0.209 195 G HA3 0.273 4.233 3.960 -0.000 0.000 0.209 195 G C 0.867 175.726 174.900 -0.068 0.000 1.157 195 G CA 0.246 45.291 45.100 -0.093 0.000 0.779 195 G HN 0.564 nan 8.290 nan 0.000 0.539 196 G N -0.676 108.087 108.800 -0.062 0.000 2.425 196 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.177 196 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.177 196 G C 0.261 175.125 174.900 -0.059 0.000 0.999 196 G CA -0.403 44.666 45.100 -0.052 0.000 0.723 196 G HN 0.308 nan 8.290 nan 0.000 0.491 197 L N 1.679 122.866 121.223 -0.059 0.000 2.397 197 L HA 0.325 4.665 4.340 -0.000 0.000 0.271 197 L C 1.120 177.927 176.870 -0.104 0.000 1.148 197 L CA -0.586 54.221 54.840 -0.055 0.000 0.825 197 L CB 0.617 42.663 42.059 -0.023 0.000 1.117 197 L HN 0.028 nan 8.230 nan 0.000 0.456 198 D N 1.863 122.151 120.400 -0.186 0.000 2.162 198 D HA -0.000 4.640 4.640 -0.000 0.000 0.203 198 D C -0.065 175.923 176.300 -0.521 0.000 0.967 198 D CA 1.595 55.335 54.000 -0.432 0.000 0.840 198 D CB 0.248 40.640 40.800 -0.681 0.000 0.972 198 D HN 0.154 nan 8.370 nan 0.000 0.482 199 F N -0.193 119.743 119.950 -0.024 0.000 2.599 199 F HA 0.307 4.834 4.527 -0.000 0.000 0.311 199 F C 0.610 176.279 175.800 -0.219 0.000 1.076 199 F CA -1.031 56.899 58.000 -0.118 0.000 0.937 199 F CB 1.807 40.707 39.000 -0.167 0.000 1.282 199 F HN -0.337 nan 8.300 nan 0.000 0.460 203 D N 1.188 121.726 120.400 0.231 0.000 2.400 203 D HA -0.030 4.610 4.640 -0.000 0.000 0.238 203 D C 1.565 177.867 176.300 0.003 0.000 1.157 203 D CA 0.094 54.158 54.000 0.107 0.000 0.889 203 D CB 1.022 41.897 40.800 0.124 0.000 1.199 203 D HN 0.409 nan 8.370 nan 0.000 0.436 204 E N 2.475 122.563 120.200 -0.186 0.000 2.171 204 E HA -0.275 4.075 4.350 -0.000 0.000 0.197 204 E C 0.738 177.237 176.600 -0.168 0.000 0.997 204 E CA 1.306 57.477 56.400 -0.381 0.000 0.810 204 E CB -0.398 28.681 29.700 -1.034 0.000 0.738 204 E HN 0.515 nan 8.360 nan 0.000 0.467 205 N N 0.970 119.623 118.700 -0.078 0.000 2.336 205 N HA 0.003 4.742 4.740 -0.000 0.000 0.189 205 N C 0.041 175.589 175.510 0.063 0.000 1.113 205 N CA -0.068 52.977 53.050 -0.009 0.000 0.858 205 N CB 0.108 38.598 38.487 0.005 0.000 0.970 205 N HN -0.043 nan 8.380 nan 0.000 0.471 206 V N 1.970 121.936 119.914 0.085 0.000 2.387 206 V HA 0.166 4.286 4.120 -0.000 0.000 0.260 206 V C 0.298 176.437 176.094 0.074 0.000 1.054 206 V CA -0.127 62.242 62.300 0.114 0.000 0.967 206 V CB -0.452 31.443 31.823 0.120 0.000 1.036 206 V HN 0.317 nan 8.190 nan 0.000 0.481 207 N N 2.609 121.337 118.700 0.048 0.000 3.039 207 N HA 0.253 4.993 4.740 -0.000 0.000 0.188 207 N C -0.203 175.334 175.510 0.046 0.000 1.310 207 N CA -0.374 52.699 53.050 0.038 0.000 1.111 207 N CB 0.590 39.076 38.487 -0.003 0.000 1.311 207 N HN 0.504 nan 8.380 nan 0.000 0.490 208 S N 0.116 115.817 115.700 0.002 0.000 2.614 208 S HA 0.489 4.959 4.470 -0.000 0.000 0.288 208 S C -1.765 172.757 174.600 -0.130 0.000 1.137 208 S CA -0.395 57.805 58.200 0.000 0.000 0.992 208 S CB 1.332 64.646 63.200 0.190 0.000 1.026 208 S HN 0.272 nan 8.310 nan 0.000 0.486 209 Q N 3.127 122.735 119.800 -0.320 0.000 2.511 209 Q HA 0.453 4.793 4.340 -0.000 0.000 0.289 209 Q C -2.136 173.592 176.000 -0.454 0.000 1.021 209 Q CA -1.716 53.824 55.803 -0.438 0.000 0.785 209 Q CB 1.805 30.090 28.738 -0.755 0.000 1.472 209 Q HN 0.275 nan 8.270 nan 0.000 0.411 210 P HA -0.188 nan 4.420 nan 0.000 0.216 210 P C 0.596 177.837 177.300 -0.098 0.000 1.150 210 P CA 1.439 64.470 63.100 -0.115 0.000 0.843 210 P CB 0.031 31.736 31.700 0.009 0.000 0.787 211 F N -2.542 117.420 119.950 0.021 0.000 2.558 211 F HA 0.280 4.807 4.527 -0.000 0.000 0.298 211 F C 0.958 176.774 175.800 0.027 0.000 1.119 211 F CA 0.094 58.110 58.000 0.026 0.000 1.451 211 F CB -0.568 38.452 39.000 0.033 0.000 1.091 211 F HN -0.176 nan 8.300 nan 0.000 0.563 212 M N 1.299 120.642 119.600 -0.427 0.000 2.355 212 M HA 0.334 4.814 4.480 -0.000 0.000 0.232 212 M C -1.491 174.645 176.300 -0.273 0.000 0.988 212 M CA -0.530 54.646 55.300 -0.206 0.000 0.931 212 M CB 1.045 33.631 32.600 -0.024 0.000 2.294 212 M HN -0.198 nan 8.290 nan 0.000 0.459 213 R N 3.827 124.227 120.500 -0.166 0.000 2.490 213 R HA 0.265 4.605 4.340 -0.000 0.000 0.278 213 R C 1.066 177.267 176.300 -0.164 0.000 1.069 213 R CA -0.201 55.796 56.100 -0.173 0.000 1.080 213 R CB 0.592 30.766 30.300 -0.211 0.000 1.030 213 R HN 0.962 nan 8.270 nan 0.000 0.491 214 W N 4.217 125.401 121.300 -0.193 0.000 2.335 214 W HA -0.163 4.497 4.660 0.000 0.000 0.311 214 W C 1.133 177.450 176.519 -0.336 0.000 1.213 214 W CA 0.766 57.964 57.345 -0.244 0.000 1.274 214 W CB -0.476 28.770 29.460 -0.357 0.000 1.148 214 W HN 0.551 nan 8.180 nan 0.000 0.498 215 R N 0.984 120.642 120.500 -1.404 0.000 2.115 215 R HA -0.137 4.203 4.340 -0.000 0.000 0.230 215 R C 1.841 177.852 176.300 -0.481 0.000 1.111 215 R CA 1.967 57.306 56.100 -1.269 0.000 0.976 215 R CB -0.344 29.019 30.300 -1.562 0.000 0.870 215 R HN 0.019 nan 8.270 nan 0.000 0.445 216 D N -0.097 120.095 120.400 -0.347 0.000 2.117 216 D HA -0.200 4.440 4.640 -0.000 0.000 0.197 216 D C 1.847 178.183 176.300 0.059 0.000 0.987 216 D CA 1.064 54.980 54.000 -0.140 0.000 0.829 216 D CB -0.216 40.572 40.800 -0.020 0.000 0.961 216 D HN 0.242 nan 8.370 nan 0.000 0.460 217 R N -0.216 120.363 120.500 0.132 0.000 2.073 217 R HA -0.147 4.193 4.340 -0.000 0.000 0.234 217 R C 2.241 178.735 176.300 0.325 0.000 1.134 217 R CA 1.045 57.296 56.100 0.252 0.000 0.952 217 R CB -0.353 30.054 30.300 0.178 0.000 0.850 217 R HN 0.030 nan 8.270 nan 0.000 0.433 218 F N 0.809 120.785 119.950 0.044 0.000 2.126 218 F HA -0.190 4.337 4.527 -0.000 0.000 0.299 218 F C 2.104 177.898 175.800 -0.011 0.000 1.096 218 F CA 0.956 58.995 58.000 0.064 0.000 1.255 218 F CB -0.742 38.348 39.000 0.150 0.000 0.997 218 F HN 0.060 nan 8.300 nan 0.000 0.479 219 L N -1.414 119.867 121.223 0.096 0.000 2.005 219 L HA -0.184 4.156 4.340 -0.000 0.000 0.207 219 L C 2.324 179.138 176.870 -0.094 0.000 1.072 219 L CA 1.628 56.416 54.840 -0.087 0.000 0.744 219 L CB -1.078 40.803 42.059 -0.296 0.000 0.895 219 L HN -0.047 nan 8.230 nan 0.000 0.433 220 F N -1.347 118.624 119.950 0.036 0.000 2.134 220 F HA -0.184 4.343 4.527 -0.000 0.000 0.299 220 F C 2.434 178.234 175.800 -0.001 0.000 1.097 220 F CA 1.107 59.121 58.000 0.024 0.000 1.264 220 F CB -1.100 37.926 39.000 0.043 0.000 1.001 220 F HN -0.174 nan 8.300 nan 0.000 0.479 221 V N -0.716 119.289 119.914 0.152 0.000 2.343 221 V HA -0.288 3.832 4.120 -0.000 0.000 0.247 221 V C 2.279 178.328 176.094 -0.075 0.000 1.051 221 V CA 2.320 64.605 62.300 -0.025 0.000 1.036 221 V CB -1.016 30.679 31.823 -0.214 0.000 0.654 221 V HN 0.366 nan 8.190 nan 0.000 0.451 222 T N -0.614 113.894 114.554 -0.077 0.000 2.684 222 T HA -0.271 4.079 4.350 -0.000 0.000 0.267 222 T C 1.884 176.483 174.700 -0.168 0.000 1.036 222 T CA 1.927 63.911 62.100 -0.195 0.000 1.148 222 T CB -0.247 68.566 68.868 -0.092 0.000 0.863 222 T HN 0.618 nan 8.240 nan 0.000 0.436 223 E N 0.656 120.857 120.200 0.001 0.000 2.085 223 E HA -0.179 4.171 4.350 -0.000 0.000 0.194 223 E C 2.403 179.028 176.600 0.041 0.000 0.994 223 E CA 1.141 57.580 56.400 0.065 0.000 0.801 223 E CB -0.201 29.556 29.700 0.096 0.000 0.743 223 E HN 0.487 nan 8.360 nan 0.000 0.453 224 A N 0.978 123.823 122.820 0.042 0.000 1.902 224 A HA -0.164 4.156 4.320 -0.000 0.000 0.217 224 A C 2.151 179.793 177.584 0.097 0.000 1.181 224 A CA 1.308 53.398 52.037 0.088 0.000 0.623 224 A CB -0.598 18.477 19.000 0.124 0.000 0.818 224 A HN 0.310 nan 8.150 nan 0.000 0.443 225 I N -1.740 118.816 120.570 -0.024 0.000 2.127 225 I HA -0.288 3.882 4.170 -0.000 0.000 0.241 225 I C 2.353 178.493 176.117 0.040 0.000 1.075 225 I CA 1.489 62.758 61.300 -0.051 0.000 1.334 225 I CB -0.467 37.389 38.000 -0.241 0.000 1.040 225 I HN 0.366 nan 8.210 nan 0.000 0.405 226 Y N 0.807 121.151 120.300 0.073 0.000 2.314 226 Y HA -0.170 4.380 4.550 -0.000 0.000 0.293 226 Y C 2.513 178.443 175.900 0.050 0.000 1.129 226 Y CA 0.844 58.976 58.100 0.053 0.000 1.201 226 Y CB -0.786 37.695 38.460 0.035 0.000 0.999 226 Y HN 0.128 nan 8.280 nan 0.000 0.541 227 K N 0.266 120.773 120.400 0.179 0.000 2.001 227 K HA -0.138 4.182 4.320 -0.000 0.000 0.208 227 K C 2.312 179.033 176.600 0.202 0.000 1.048 227 K CA 1.263 57.607 56.287 0.095 0.000 0.932 227 K CB -0.253 32.169 32.500 -0.130 0.000 0.715 227 K HN 0.185 nan 8.250 nan 0.000 0.437 228 A N 1.018 124.014 122.820 0.293 0.000 1.933 228 A HA -0.224 4.096 4.320 -0.000 0.000 0.218 228 A C 2.092 179.770 177.584 0.157 0.000 1.175 228 A CA 1.651 53.850 52.037 0.270 0.000 0.628 228 A CB -0.606 18.519 19.000 0.209 0.000 0.814 228 A HN 0.580 nan 8.150 nan 0.000 0.444 229 Q N -0.506 119.386 119.800 0.154 0.000 2.050 229 Q HA -0.130 4.210 4.340 -0.000 0.000 0.202 229 Q C 2.184 178.247 176.000 0.105 0.000 0.980 229 Q CA 1.709 57.588 55.803 0.127 0.000 0.840 229 Q CB -0.351 28.491 28.738 0.174 0.000 0.898 229 Q HN 0.599 nan 8.270 nan 0.000 0.424 230 A N 0.595 123.483 122.820 0.114 0.000 1.930 230 A HA -0.231 4.089 4.320 -0.000 0.000 0.217 230 A C 1.885 179.514 177.584 0.074 0.000 1.175 230 A CA 1.612 53.696 52.037 0.079 0.000 0.627 230 A CB -0.649 18.391 19.000 0.068 0.000 0.815 230 A HN 0.622 nan 8.150 nan 0.000 0.443 231 E N -0.417 119.843 120.200 0.101 0.000 2.072 231 E HA -0.174 4.176 4.350 -0.000 0.000 0.191 231 E C 2.012 178.653 176.600 0.068 0.000 0.985 231 E CA 1.872 58.331 56.400 0.098 0.000 0.801 231 E CB -0.074 29.721 29.700 0.159 0.000 0.750 231 E HN 0.730 nan 8.360 nan 0.000 0.452 232 T N -3.933 110.659 114.554 0.063 0.000 3.051 232 T HA 0.229 4.579 4.350 -0.000 0.000 0.255 232 T C 1.530 176.249 174.700 0.031 0.000 1.085 232 T CA 0.615 62.737 62.100 0.038 0.000 1.109 232 T CB 0.463 69.346 68.868 0.025 0.000 0.921 232 T HN 0.333 nan 8.240 nan 0.000 0.488 233 G N 1.252 110.075 108.800 0.038 0.000 2.155 233 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.257 233 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.257 233 G C -0.270 174.645 174.900 0.025 0.000 0.983 233 G CA 0.307 45.426 45.100 0.031 0.000 0.676 233 G HN 0.678 nan 8.290 nan 0.000 0.528 234 E N -0.586 119.627 120.200 0.021 0.000 2.212 234 E HA 0.518 4.868 4.350 -0.000 0.000 0.268 234 E C 0.253 176.859 176.600 0.011 0.000 0.902 234 E CA -1.088 55.314 56.400 0.005 0.000 0.779 234 E CB 2.490 32.180 29.700 -0.018 0.000 1.172 234 E HN 0.060 nan 8.360 nan 0.000 0.409 235 V N 3.919 123.835 119.914 0.004 0.000 2.599 235 V HA -0.024 4.096 4.120 -0.000 0.000 0.300 235 V C 0.271 176.360 176.094 -0.010 0.000 1.034 235 V CA 0.518 62.833 62.300 0.024 0.000 1.115 235 V CB -0.022 31.820 31.823 0.033 0.000 0.934 235 V HN 0.513 nan 8.190 nan 0.000 0.485 236 K N 3.114 123.539 120.400 0.043 0.000 2.340 236 K HA 0.845 5.165 4.320 -0.000 0.000 0.244 236 K C 0.033 176.705 176.600 0.120 0.000 0.973 236 K CA -0.424 55.879 56.287 0.026 0.000 0.828 236 K CB 2.380 34.911 32.500 0.051 0.000 1.226 236 K HN 0.842 nan 8.250 nan 0.000 0.437 237 G N 0.111 109.033 108.800 0.203 0.000 2.692 237 G HA2 0.398 4.357 3.960 -0.000 0.000 0.291 237 G HA3 0.398 4.357 3.960 -0.000 0.000 0.291 237 G C -1.956 173.178 174.900 0.390 0.000 1.423 237 G CA -0.280 45.048 45.100 0.380 0.000 0.843 237 G HN 0.552 nan 8.290 nan 0.000 0.486 238 H N 0.372 119.541 119.070 0.165 0.000 2.934 238 H HA 0.320 4.876 4.556 -0.000 0.000 0.340 238 H C -1.195 174.162 175.328 0.047 0.000 1.008 238 H CA -0.600 55.462 56.048 0.024 0.000 1.317 238 H CB 1.325 31.087 29.762 0.001 0.000 1.670 238 H HN 0.383 nan 8.280 nan 0.000 0.516 239 Y N 5.563 125.651 120.300 -0.354 0.000 2.674 239 Y HA 0.125 4.675 4.550 -0.000 0.000 0.354 239 Y C 0.668 176.487 175.900 -0.134 0.000 1.089 239 Y CA -0.597 57.355 58.100 -0.247 0.000 1.444 239 Y CB -0.620 37.644 38.460 -0.327 0.000 1.187 239 Y HN 0.322 nan 8.280 nan 0.000 0.523 240 L N 3.796 125.059 121.223 0.067 0.000 2.319 240 L HA 0.179 4.519 4.340 -0.000 0.000 0.280 240 L C 0.641 177.514 176.870 0.005 0.000 1.099 240 L CA -0.024 54.737 54.840 -0.131 0.000 0.828 240 L CB 0.408 41.971 42.059 -0.826 0.000 1.150 240 L HN 0.616 nan 8.230 nan 0.000 0.442 241 N N 1.819 120.615 118.700 0.160 0.000 2.452 241 N HA 0.188 4.928 4.740 -0.000 0.000 0.266 241 N C 0.529 176.189 175.510 0.249 0.000 1.175 241 N CA -0.044 53.126 53.050 0.200 0.000 0.945 241 N CB 1.054 39.643 38.487 0.170 0.000 1.063 241 N HN 0.772 nan 8.380 nan 0.000 0.472 242 A N 2.629 125.547 122.820 0.163 0.000 2.308 242 A HA 0.091 4.411 4.320 -0.000 0.000 0.217 242 A C 0.627 178.228 177.584 0.028 0.000 1.216 242 A CA -0.077 51.992 52.037 0.054 0.000 0.864 242 A CB 0.091 19.092 19.000 0.002 0.000 0.902 242 A HN 0.591 nan 8.150 nan 0.000 0.499 243 T N 1.896 116.530 114.554 0.133 0.000 2.905 243 T HA 0.435 4.784 4.350 -0.000 0.000 0.299 243 T C 0.212 174.912 174.700 0.001 0.000 1.024 243 T CA 1.008 63.188 62.100 0.133 0.000 1.151 243 T CB 0.550 69.442 68.868 0.040 0.000 0.987 243 T HN 0.762 nan 8.240 nan 0.000 0.535 244 A N 2.467 125.281 122.820 -0.009 0.000 2.588 244 A HA 0.792 5.112 4.320 -0.000 0.000 0.290 244 A C 1.266 178.823 177.584 -0.046 0.000 1.136 244 A CA -0.296 51.699 52.037 -0.071 0.000 0.681 244 A CB 0.611 19.519 19.000 -0.153 0.000 1.282 244 A HN 0.750 nan 8.150 nan 0.000 0.421 245 G N -0.660 108.107 108.800 -0.055 0.000 2.448 245 G HA2 0.333 4.293 3.960 -0.000 0.000 0.218 245 G HA3 0.333 4.293 3.960 -0.000 0.000 0.218 245 G C 0.695 175.573 174.900 -0.037 0.000 1.135 245 G CA 1.834 46.911 45.100 -0.039 0.000 0.784 245 G HN 1.669 nan 8.290 nan 0.000 0.543 246 T N -4.510 110.013 114.554 -0.052 0.000 2.896 246 T HA 0.274 4.624 4.350 -0.000 0.000 0.297 246 T C 0.993 175.652 174.700 -0.069 0.000 1.108 246 T CA -0.062 62.008 62.100 -0.050 0.000 1.004 246 T CB 1.257 70.097 68.868 -0.047 0.000 1.159 246 T HN 0.074 nan 8.240 nan 0.000 0.499 247 C N 1.224 120.487 119.300 -0.061 0.000 2.413 247 C HA -0.071 4.389 4.460 -0.000 0.000 0.277 247 C C 2.278 177.204 174.990 -0.108 0.000 1.265 247 C CA 1.658 60.627 59.018 -0.081 0.000 1.752 247 C CB -1.540 26.165 27.740 -0.057 0.000 1.998 247 C HN 1.035 nan 8.230 nan 0.000 0.489 248 E N 0.620 120.767 120.200 -0.089 0.000 2.110 248 E HA -0.128 4.222 4.350 -0.000 0.000 0.193 248 E C 2.346 178.869 176.600 -0.130 0.000 0.988 248 E CA 1.311 57.655 56.400 -0.094 0.000 0.804 248 E CB -0.298 29.365 29.700 -0.061 0.000 0.745 248 E HN 0.629 nan 8.360 nan 0.000 0.458 249 E N 0.158 120.273 120.200 -0.141 0.000 2.072 249 E HA -0.140 4.210 4.350 -0.000 0.000 0.190 249 E C 2.024 178.434 176.600 -0.317 0.000 0.982 249 E CA 0.713 56.986 56.400 -0.211 0.000 0.803 249 E CB -0.295 29.295 29.700 -0.183 0.000 0.755 249 E HN 0.320 nan 8.360 nan 0.000 0.453 250 M N -0.117 119.335 119.600 -0.247 0.000 2.082 250 M HA -0.217 4.263 4.480 -0.000 0.000 0.258 250 M C 1.942 178.058 176.300 -0.307 0.000 1.069 250 M CA 1.498 56.643 55.300 -0.258 0.000 1.102 250 M CB -0.010 32.471 32.600 -0.198 0.000 1.336 250 M HN 0.030 nan 8.290 nan 0.000 0.404 251 M N 0.093 119.520 119.600 -0.289 0.000 2.175 251 M HA -0.156 4.324 4.480 -0.000 0.000 0.264 251 M C 1.972 178.074 176.300 -0.329 0.000 1.063 251 M CA 1.688 56.777 55.300 -0.351 0.000 1.119 251 M CB -1.189 31.241 32.600 -0.283 0.000 1.377 251 M HN 0.276 nan 8.290 nan 0.000 0.415 252 K N -0.169 120.072 120.400 -0.266 0.000 2.063 252 K HA -0.162 4.158 4.320 -0.000 0.000 0.208 252 K C 2.140 178.564 176.600 -0.294 0.000 1.048 252 K CA 1.423 57.590 56.287 -0.200 0.000 0.928 252 K CB -0.031 32.385 32.500 -0.139 0.000 0.713 252 K HN 0.288 nan 8.250 nan 0.000 0.442 253 R N -0.168 119.976 120.500 -0.594 0.000 2.073 253 R HA -0.040 4.300 4.340 -0.000 0.000 0.229 253 R C 2.350 178.619 176.300 -0.052 0.000 1.120 253 R CA 1.141 56.826 56.100 -0.693 0.000 0.967 253 R CB -0.281 29.487 30.300 -0.888 0.000 0.862 253 R HN 0.163 nan 8.270 nan 0.000 0.436 254 A N 1.144 123.881 122.820 -0.139 0.000 1.902 254 A HA -0.055 4.265 4.320 -0.000 0.000 0.217 254 A C 1.387 178.988 177.584 0.029 0.000 1.181 254 A CA 0.886 52.879 52.037 -0.073 0.000 0.623 254 A CB -0.498 18.297 19.000 -0.343 0.000 0.818 254 A HN 0.059 nan 8.150 nan 0.000 0.443 258 K N 0.578 121.102 120.400 0.208 0.000 2.032 258 K HA -0.185 4.135 4.320 -0.000 0.000 0.209 258 K C 1.253 177.936 176.600 0.139 0.000 1.048 258 K CA 1.870 58.260 56.287 0.170 0.000 0.927 258 K CB -0.127 32.507 32.500 0.222 0.000 0.712 258 K HN 0.428 nan 8.250 nan 0.000 0.441 259 E N 0.625 120.916 120.200 0.152 0.000 2.347 259 E HA -0.103 4.247 4.350 -0.000 0.000 0.196 259 E C 1.921 178.595 176.600 0.124 0.000 1.008 259 E CA 0.630 57.104 56.400 0.123 0.000 0.852 259 E CB 0.061 29.831 29.700 0.117 0.000 0.783 259 E HN 0.422 nan 8.360 nan 0.000 0.505 260 L N -0.382 120.932 121.223 0.152 0.000 2.558 260 L HA 0.133 4.473 4.340 -0.000 0.000 0.225 260 L C 1.387 178.384 176.870 0.211 0.000 1.128 260 L CA 0.429 55.371 54.840 0.170 0.000 0.868 260 L CB -0.090 42.067 42.059 0.163 0.000 1.006 260 L HN 0.180 nan 8.230 nan 0.000 0.454 261 G N 0.809 109.708 108.800 0.165 0.000 2.153 261 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.252 261 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.252 261 G C 0.398 175.415 174.900 0.194 0.000 0.994 261 G CA 0.344 45.542 45.100 0.164 0.000 0.698 261 G HN 0.272 nan 8.290 nan 0.000 0.521 262 V N -2.394 117.604 119.914 0.140 0.000 2.953 262 V HA 0.717 4.837 4.120 -0.000 0.000 0.304 262 V C -0.039 176.086 176.094 0.052 0.000 1.073 262 V CA -0.896 61.449 62.300 0.074 0.000 1.064 262 V CB 1.211 33.021 31.823 -0.023 0.000 1.047 262 V HN 0.029 nan 8.190 nan 0.000 0.478 263 P HA 0.249 nan 4.420 nan 0.000 0.224 263 P C 0.135 177.451 177.300 0.028 0.000 1.157 263 P CA 0.822 63.929 63.100 0.013 0.000 0.799 263 P CB 0.459 32.250 31.700 0.151 0.000 0.809 264 I N -0.251 120.387 120.570 0.112 0.000 2.644 264 I HA 0.348 4.518 4.170 -0.000 0.000 0.291 264 I C -1.044 175.121 176.117 0.080 0.000 1.180 264 I CA -1.558 59.816 61.300 0.124 0.000 1.040 264 I CB 2.139 40.241 38.000 0.169 0.000 1.255 264 I HN -0.251 nan 8.210 nan 0.000 0.422 265 I N 4.691 125.293 120.570 0.053 0.000 3.133 265 I HA 0.691 4.861 4.170 -0.000 0.000 0.311 265 I C -0.777 175.369 176.117 0.049 0.000 1.072 265 I CA -0.952 60.379 61.300 0.052 0.000 1.015 265 I CB 2.123 40.162 38.000 0.066 0.000 1.233 265 I HN 0.683 nan 8.210 nan 0.000 0.473 266 M N 1.629 121.294 119.600 0.107 0.000 2.644 266 M HA 0.632 5.112 4.480 -0.000 0.000 0.304 266 M C -1.495 174.928 176.300 0.205 0.000 1.215 266 M CA -0.568 54.828 55.300 0.159 0.000 0.871 266 M CB 2.186 34.945 32.600 0.265 0.000 1.740 266 M HN 0.775 nan 8.290 nan 0.000 0.464 267 H N -0.155 118.954 119.070 0.066 0.000 2.865 267 H HA 0.433 4.989 4.556 -0.000 0.000 0.362 267 H C -1.929 173.447 175.328 0.080 0.000 1.114 267 H CA -0.523 55.553 56.048 0.046 0.000 1.208 267 H CB 1.704 31.477 29.762 0.018 0.000 1.727 267 H HN 0.756 nan 8.280 nan 0.000 0.534 268 D N 5.139 125.290 120.400 -0.415 0.000 2.453 268 D HA -0.009 4.631 4.640 -0.000 0.000 0.223 268 D C 0.802 176.768 176.300 -0.556 0.000 1.183 268 D CA -0.123 53.692 54.000 -0.308 0.000 0.933 268 D CB -0.140 40.519 40.800 -0.234 0.000 1.038 268 D HN 0.627 nan 8.370 nan 0.000 0.513 269 Y N 1.105 121.119 120.300 -0.477 0.000 2.352 269 Y HA -0.061 4.489 4.550 -0.000 0.000 0.292 269 Y C 1.334 176.946 175.900 -0.481 0.000 1.136 269 Y CA 0.861 58.705 58.100 -0.426 0.000 1.227 269 Y CB -0.474 37.838 38.460 -0.246 0.000 0.991 269 Y HN 0.233 nan 8.280 nan 0.000 0.545 270 L N 0.351 121.055 121.223 -0.866 0.000 2.202 270 L HA -0.041 4.299 4.340 -0.000 0.000 0.205 270 L C 2.604 179.216 176.870 -0.431 0.000 1.083 270 L CA 1.440 55.797 54.840 -0.805 0.000 0.790 270 L CB -0.754 40.859 42.059 -0.743 0.000 0.942 270 L HN 0.396 nan 8.230 nan 0.000 0.452 271 T N -3.353 111.008 114.554 -0.322 0.000 2.942 271 T HA -0.008 4.342 4.350 -0.000 0.000 0.265 271 T C 1.889 176.482 174.700 -0.178 0.000 1.062 271 T CA 0.827 62.802 62.100 -0.209 0.000 1.139 271 T CB -0.524 68.249 68.868 -0.159 0.000 0.883 271 T HN 0.320 nan 8.240 nan 0.000 0.468 272 G N 1.408 110.071 108.800 -0.228 0.000 2.394 272 G HA2 0.433 4.393 3.960 -0.000 0.000 0.214 272 G HA3 0.433 4.393 3.960 -0.000 0.000 0.214 272 G C 0.848 175.728 174.900 -0.034 0.000 1.176 272 G CA 0.236 45.287 45.100 -0.080 0.000 0.786 272 G HN 1.224 nan 8.290 nan 0.000 0.533 273 G N -1.988 106.733 108.800 -0.131 0.000 2.539 273 G HA2 0.002 3.962 3.960 -0.000 0.000 0.686 273 G HA3 0.002 3.962 3.960 -0.000 0.000 0.686 273 G C 0.111 174.965 174.900 -0.075 0.000 1.258 273 G CA -0.181 44.823 45.100 -0.160 0.000 0.846 273 G HN 0.074 nan 8.290 nan 0.000 0.647 274 F N 0.601 120.558 119.950 0.011 0.000 2.171 274 F HA -0.010 4.517 4.527 -0.000 0.000 0.300 274 F C 3.107 178.931 175.800 0.039 0.000 1.090 274 F CA 2.326 60.340 58.000 0.025 0.000 1.293 274 F CB -0.607 38.351 39.000 -0.069 0.000 1.013 274 F HN 0.553 nan 8.300 nan 0.000 0.486 275 T N -0.187 114.490 114.554 0.205 0.000 2.708 275 T HA -0.180 4.170 4.350 -0.000 0.000 0.266 275 T C 2.325 177.072 174.700 0.077 0.000 1.037 275 T CA 1.431 63.604 62.100 0.121 0.000 1.146 275 T CB -0.709 68.210 68.868 0.085 0.000 0.865 275 T HN 0.275 nan 8.240 nan 0.000 0.435 276 A N 2.065 124.923 122.820 0.064 0.000 1.902 276 A HA -0.167 4.152 4.320 -0.000 0.000 0.217 276 A C 2.264 179.820 177.584 -0.047 0.000 1.181 276 A CA 1.728 53.767 52.037 0.003 0.000 0.623 276 A CB -0.846 18.169 19.000 0.025 0.000 0.818 276 A HN 0.549 nan 8.150 nan 0.000 0.443 277 N N -0.608 118.142 118.700 0.083 0.000 2.120 277 N HA -0.145 4.595 4.740 -0.000 0.000 0.188 277 N C 1.634 177.179 175.510 0.057 0.000 1.024 277 N CA 2.043 55.147 53.050 0.090 0.000 0.852 277 N CB -0.168 38.499 38.487 0.300 0.000 1.003 277 N HN 0.447 nan 8.380 nan 0.000 0.424 278 T N 0.073 114.690 114.554 0.104 0.000 2.746 278 T HA -0.054 4.295 4.350 -0.000 0.000 0.267 278 T C 2.128 176.851 174.700 0.037 0.000 1.039 278 T CA 1.194 63.346 62.100 0.086 0.000 1.142 278 T CB -0.330 68.603 68.868 0.108 0.000 0.866 278 T HN 0.197 nan 8.240 nan 0.000 0.444 279 S N 1.280 116.990 115.700 0.017 0.000 2.365 279 S HA -0.092 4.378 4.470 -0.000 0.000 0.225 279 S C 1.943 176.545 174.600 0.003 0.000 1.039 279 S CA 0.981 59.182 58.200 0.003 0.000 1.033 279 S CB -0.543 62.645 63.200 -0.020 0.000 0.887 279 S HN 0.257 nan 8.310 nan 0.000 0.447 280 L N 1.651 122.840 121.223 -0.058 0.000 2.046 280 L HA 0.017 4.357 4.340 -0.000 0.000 0.208 280 L C 2.356 179.243 176.870 0.029 0.000 1.077 280 L CA 1.845 56.648 54.840 -0.063 0.000 0.747 280 L CB -1.052 40.865 42.059 -0.237 0.000 0.896 280 L HN 0.254 nan 8.230 nan 0.000 0.432 281 A N -0.343 122.482 122.820 0.009 0.000 1.908 281 A HA -0.208 4.112 4.320 -0.000 0.000 0.218 281 A C 2.276 179.866 177.584 0.011 0.000 1.181 281 A CA 2.155 54.200 52.037 0.013 0.000 0.627 281 A CB -0.880 18.122 19.000 0.003 0.000 0.818 281 A HN 0.502 nan 8.150 nan 0.000 0.445 282 I N -2.167 118.417 120.570 0.023 0.000 2.226 282 I HA -0.266 3.904 4.170 -0.000 0.000 0.245 282 I C 2.447 178.579 176.117 0.025 0.000 1.100 282 I CA 1.748 63.055 61.300 0.011 0.000 1.374 282 I CB -0.395 37.616 38.000 0.017 0.000 1.057 282 I HN 0.546 nan 8.210 nan 0.000 0.413 283 Y N 0.888 121.166 120.300 -0.037 0.000 2.165 283 Y HA -0.337 4.213 4.550 -0.000 0.000 0.286 283 Y C 2.716 178.607 175.900 -0.015 0.000 1.155 283 Y CA 1.690 59.774 58.100 -0.027 0.000 1.164 283 Y CB -0.398 38.043 38.460 -0.032 0.000 0.978 283 Y HN 0.192 nan 8.280 nan 0.000 0.513 284 C N 0.123 119.489 119.300 0.111 0.000 2.429 284 C HA -0.145 4.315 4.460 -0.000 0.000 0.277 284 C C 2.749 177.716 174.990 -0.039 0.000 1.262 284 C CA 1.412 60.470 59.018 0.068 0.000 1.733 284 C CB -1.206 26.608 27.740 0.123 0.000 2.010 284 C HN 0.587 nan 8.230 nan 0.000 0.483 285 R N 1.833 122.261 120.500 -0.121 0.000 2.083 285 R HA -0.123 4.217 4.340 -0.000 0.000 0.237 285 R C 1.494 177.710 176.300 -0.141 0.000 1.137 285 R CA 2.135 58.114 56.100 -0.201 0.000 0.951 285 R CB -0.887 29.313 30.300 -0.166 0.000 0.851 285 R HN 0.440 nan 8.270 nan 0.000 0.434 286 D N -0.426 119.875 120.400 -0.165 0.000 2.312 286 D HA -0.046 4.594 4.640 -0.000 0.000 0.211 286 D C 0.460 176.626 176.300 -0.223 0.000 0.964 286 D CA 0.868 54.761 54.000 -0.179 0.000 0.877 286 D CB -0.003 40.685 40.800 -0.186 0.000 0.924 286 D HN 0.381 nan 8.370 nan 0.000 0.515 287 N N -0.656 117.871 118.700 -0.287 0.000 2.170 287 N HA 0.114 4.854 4.740 -0.000 0.000 0.222 287 N C 0.746 176.191 175.510 -0.108 0.000 1.218 287 N CA 0.303 53.199 53.050 -0.257 0.000 0.889 287 N CB 1.823 40.017 38.487 -0.488 0.000 1.083 287 N HN 0.037 nan 8.380 nan 0.000 0.520 288 G N 1.864 110.654 108.800 -0.017 0.000 2.295 288 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.287 288 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.287 288 G C -0.220 174.629 174.900 -0.084 0.000 1.055 288 G CA 0.138 45.270 45.100 0.054 0.000 0.922 288 G HN 0.253 nan 8.290 nan 0.000 0.503 289 L N -0.315 120.933 121.223 0.042 0.000 2.309 289 L HA 0.597 4.936 4.340 -0.000 0.000 0.282 289 L C 0.945 177.869 176.870 0.089 0.000 1.036 289 L CA -1.113 53.715 54.840 -0.020 0.000 0.806 289 L CB 0.956 43.070 42.059 0.091 0.000 1.220 289 L HN 0.169 nan 8.230 nan 0.000 0.429 290 F N 3.281 123.217 119.950 -0.024 0.000 2.459 290 F HA 0.148 4.675 4.527 -0.000 0.000 0.346 290 F C 0.178 175.928 175.800 -0.084 0.000 1.128 290 F CA -0.542 57.421 58.000 -0.062 0.000 1.268 290 F CB 0.906 39.788 39.000 -0.197 0.000 1.161 290 F HN 0.243 nan 8.300 nan 0.000 0.583 291 L N 3.780 125.060 121.223 0.095 0.000 2.345 291 L HA 0.300 4.640 4.340 -0.000 0.000 0.274 291 L C -0.897 175.848 176.870 -0.208 0.000 0.999 291 L CA -0.498 54.323 54.840 -0.031 0.000 0.849 291 L CB 0.524 42.593 42.059 0.015 0.000 1.220 291 L HN 0.496 nan 8.230 nan 0.000 0.422 292 H N 5.288 124.108 119.070 -0.417 0.000 2.580 292 H HA 0.519 5.075 4.556 -0.000 0.000 0.322 292 H C -0.764 174.453 175.328 -0.184 0.000 1.082 292 H CA -0.377 55.357 56.048 -0.523 0.000 1.383 292 H CB 0.713 29.854 29.762 -1.035 0.000 1.450 292 H HN 0.497 nan 8.280 nan 0.000 0.505 293 I N 5.882 126.079 120.570 -0.620 0.000 2.339 293 I HA 0.108 4.278 4.170 -0.000 0.000 0.290 293 I C 0.168 176.088 176.117 -0.327 0.000 0.994 293 I CA -0.403 60.689 61.300 -0.345 0.000 1.191 293 I CB 0.854 38.646 38.000 -0.347 0.000 1.343 293 I HN 0.722 nan 8.210 nan 0.000 0.458 294 H N 7.518 126.496 119.070 -0.155 0.000 2.473 294 H HA 0.304 4.860 4.556 -0.000 0.000 0.327 294 H C 0.374 175.667 175.328 -0.058 0.000 1.105 294 H CA -0.413 55.517 56.048 -0.196 0.000 1.280 294 H CB 1.398 31.086 29.762 -0.123 0.000 1.450 294 H HN 0.574 nan 8.280 nan 0.000 0.492 295 R N 3.095 123.397 120.500 -0.330 0.000 2.568 295 R HA 0.393 4.733 4.340 -0.000 0.000 0.288 295 R C 0.228 176.560 176.300 0.052 0.000 1.077 295 R CA -0.394 55.712 56.100 0.010 0.000 1.102 295 R CB -0.046 30.229 30.300 -0.042 0.000 1.278 295 R HN 0.381 nan 8.270 nan 0.000 0.560 296 A N 2.297 125.262 122.820 0.240 0.000 2.600 296 A HA 0.032 4.352 4.320 -0.000 0.000 0.244 296 A C 1.106 178.695 177.584 0.009 0.000 1.016 296 A CA 1.172 53.322 52.037 0.189 0.000 0.778 296 A CB -0.472 18.598 19.000 0.116 0.000 0.920 296 A HN 0.980 nan 8.150 nan 0.000 0.513 297 M N 0.897 120.486 119.600 -0.018 0.000 2.979 297 M HA -0.327 4.153 4.480 -0.000 0.000 0.202 297 M C 0.658 176.895 176.300 -0.104 0.000 0.602 297 M CA 2.411 57.659 55.300 -0.087 0.000 0.774 297 M CB -2.600 29.940 32.600 -0.101 0.000 2.769 297 M HN 1.300 nan 8.290 nan 0.000 0.294 298 H N 0.205 119.212 119.070 -0.104 0.000 2.353 298 H HA 0.238 4.794 4.556 -0.000 0.000 0.298 298 H C 1.915 177.210 175.328 -0.056 0.000 1.103 298 H CA 2.302 58.315 56.048 -0.059 0.000 1.293 298 H CB -0.695 29.065 29.762 -0.003 0.000 1.372 298 H HN 0.617 nan 8.280 nan 0.000 0.501 299 A N 1.098 123.396 122.820 -0.870 0.000 2.121 299 A HA -0.001 4.319 4.320 -0.000 0.000 0.218 299 A C 2.488 179.924 177.584 -0.248 0.000 1.154 299 A CA 1.052 52.742 52.037 -0.579 0.000 0.679 299 A CB -0.688 17.953 19.000 -0.598 0.000 0.795 299 A HN 0.366 nan 8.150 nan 0.000 0.458 300 V N -0.283 119.518 119.914 -0.187 0.000 2.490 300 V HA -0.242 3.878 4.120 -0.000 0.000 0.250 300 V C 2.218 178.279 176.094 -0.055 0.000 1.061 300 V CA 2.121 64.362 62.300 -0.099 0.000 1.064 300 V CB -0.523 31.251 31.823 -0.081 0.000 0.670 300 V HN 0.613 nan 8.190 nan 0.000 0.461 301 I N 0.576 121.114 120.570 -0.054 0.000 2.927 301 I HA -0.021 4.149 4.170 -0.000 0.000 0.268 301 I C 1.701 177.822 176.117 0.006 0.000 1.153 301 I CA 1.107 62.399 61.300 -0.013 0.000 1.459 301 I CB -0.045 37.956 38.000 0.002 0.000 1.149 301 I HN 0.461 nan 8.210 nan 0.000 0.443 302 D N -0.594 119.800 120.400 -0.009 0.000 2.433 302 D HA -0.025 4.615 4.640 -0.000 0.000 0.211 302 D C 1.833 178.119 176.300 -0.023 0.000 1.114 302 D CA -0.029 53.973 54.000 0.003 0.000 0.837 302 D CB 0.042 40.878 40.800 0.060 0.000 0.984 302 D HN -0.080 nan 8.370 nan 0.000 0.505 303 R N 0.263 120.744 120.500 -0.033 0.000 2.062 303 R HA 0.070 4.410 4.340 -0.000 0.000 0.226 303 R C 0.435 176.752 176.300 0.028 0.000 1.125 303 R CA 1.131 57.216 56.100 -0.026 0.000 0.966 303 R CB -0.177 30.089 30.300 -0.057 0.000 0.861 303 R HN 0.041 nan 8.270 nan 0.000 0.433 304 Q N 0.514 120.344 119.800 0.051 0.000 2.288 304 Q HA 0.087 4.427 4.340 -0.000 0.000 0.254 304 Q C 0.381 176.448 176.000 0.111 0.000 0.932 304 Q CA 0.070 55.920 55.803 0.079 0.000 0.902 304 Q CB 1.350 30.141 28.738 0.089 0.000 1.203 304 Q HN 0.219 nan 8.270 nan 0.000 0.415 305 R N 2.314 122.880 120.500 0.109 0.000 2.120 305 R HA -0.147 4.193 4.340 -0.000 0.000 0.234 305 R C 1.331 177.702 176.300 0.120 0.000 1.123 305 R CA 1.711 57.884 56.100 0.122 0.000 0.975 305 R CB 0.273 30.634 30.300 0.101 0.000 0.866 305 R HN 0.660 nan 8.270 nan 0.000 0.446 306 N N -1.094 117.680 118.700 0.123 0.000 2.424 306 N HA -0.105 4.635 4.740 -0.000 0.000 0.178 306 N C -0.344 175.288 175.510 0.203 0.000 1.060 306 N CA 0.732 53.862 53.050 0.133 0.000 0.901 306 N CB 0.097 38.651 38.487 0.111 0.000 0.979 306 N HN 0.282 nan 8.380 nan 0.000 0.451 307 H N -1.520 117.616 119.070 0.110 0.000 3.029 307 H HA 0.562 5.118 4.556 -0.000 0.000 0.358 307 H C 0.096 175.523 175.328 0.166 0.000 1.129 307 H CA 0.359 56.502 56.048 0.159 0.000 1.230 307 H CB 1.442 31.285 29.762 0.134 0.000 1.827 307 H HN 0.323 nan 8.280 nan 0.000 0.530 308 G N 2.485 111.228 108.800 -0.096 0.000 2.301 308 G HA2 -0.024 3.936 3.960 -0.000 0.000 0.194 308 G HA3 -0.024 3.936 3.960 -0.000 0.000 0.194 308 G C -1.521 173.378 174.900 -0.001 0.000 1.266 308 G CA -0.305 44.774 45.100 -0.034 0.000 1.210 308 G HN 0.654 nan 8.290 nan 0.000 0.524 309 I N 0.956 121.518 120.570 -0.013 0.000 2.534 309 I HA 0.324 4.494 4.170 -0.000 0.000 0.288 309 I C 0.190 176.350 176.117 0.071 0.000 1.077 309 I CA -0.871 60.430 61.300 0.002 0.000 1.051 309 I CB 1.993 39.944 38.000 -0.081 0.000 1.234 309 I HN 0.687 nan 8.210 nan 0.000 0.425 310 H N 4.814 123.902 119.070 0.031 0.000 2.871 310 H HA -0.022 4.534 4.556 -0.000 0.000 0.355 310 H C 0.504 175.897 175.328 0.110 0.000 1.092 310 H CA 0.752 56.855 56.048 0.092 0.000 1.420 310 H CB 0.998 30.812 29.762 0.087 0.000 1.400 310 H HN 0.649 nan 8.280 nan 0.000 0.604 311 F N 5.192 124.886 119.950 -0.426 0.000 2.192 311 F HA -0.241 4.286 4.527 -0.000 0.000 0.301 311 F C 2.616 178.347 175.800 -0.115 0.000 1.079 311 F CA 1.862 59.698 58.000 -0.273 0.000 1.303 311 F CB -0.128 38.558 39.000 -0.524 0.000 1.024 311 F HN 0.687 nan 8.300 nan 0.000 0.494 312 R N -0.336 120.249 120.500 0.143 0.000 2.127 312 R HA -0.130 4.210 4.340 -0.000 0.000 0.238 312 R C 1.801 178.077 176.300 -0.040 0.000 1.134 312 R CA 1.958 58.090 56.100 0.054 0.000 0.975 312 R CB -1.457 29.047 30.300 0.340 0.000 0.865 312 R HN 0.297 nan 8.270 nan 0.000 0.447 313 V N 2.028 121.954 119.914 0.020 0.000 2.379 313 V HA -0.169 3.951 4.120 -0.000 0.000 0.245 313 V C 2.530 178.668 176.094 0.073 0.000 1.044 313 V CA 1.532 63.855 62.300 0.038 0.000 1.036 313 V CB -0.447 31.383 31.823 0.011 0.000 0.664 313 V HN 0.269 nan 8.190 nan 0.000 0.453 314 L N 0.303 121.532 121.223 0.009 0.000 2.079 314 L HA -0.178 4.162 4.340 -0.000 0.000 0.210 314 L C 2.702 179.500 176.870 -0.120 0.000 1.081 314 L CA 1.579 56.472 54.840 0.089 0.000 0.752 314 L CB -0.856 41.256 42.059 0.088 0.000 0.896 314 L HN 0.375 nan 8.230 nan 0.000 0.433 315 A N 0.114 122.581 122.820 -0.589 0.000 1.897 315 A HA -0.166 4.153 4.320 -0.000 0.000 0.215 315 A C 2.363 179.834 177.584 -0.187 0.000 1.181 315 A CA 1.329 53.046 52.037 -0.534 0.000 0.620 315 A CB -0.269 18.295 19.000 -0.727 0.000 0.821 315 A HN 0.274 nan 8.150 nan 0.000 0.443 316 K N -0.207 120.175 120.400 -0.030 0.000 2.032 316 K HA -0.110 4.210 4.320 -0.000 0.000 0.209 316 K C 2.328 178.972 176.600 0.074 0.000 1.048 316 K CA 1.187 57.581 56.287 0.179 0.000 0.927 316 K CB -0.360 32.278 32.500 0.230 0.000 0.712 316 K HN 0.433 nan 8.250 nan 0.000 0.441 317 A N 1.953 124.795 122.820 0.036 0.000 1.908 317 A HA -0.175 4.145 4.320 -0.000 0.000 0.218 317 A C 2.069 179.621 177.584 -0.054 0.000 1.181 317 A CA 1.170 53.154 52.037 -0.088 0.000 0.627 317 A CB -0.611 18.304 19.000 -0.142 0.000 0.818 317 A HN 0.261 nan 8.150 nan 0.000 0.445 318 L N -0.442 120.786 121.223 0.008 0.000 2.056 318 L HA -0.145 4.195 4.340 -0.000 0.000 0.207 318 L C 2.512 179.251 176.870 -0.218 0.000 1.078 318 L CA 2.378 57.109 54.840 -0.182 0.000 0.749 318 L CB -0.865 40.821 42.059 -0.621 0.000 0.901 318 L HN 0.546 nan 8.230 nan 0.000 0.433 319 R N -0.476 119.875 120.500 -0.248 0.000 2.091 319 R HA -0.211 4.129 4.340 -0.000 0.000 0.238 319 R C 2.352 178.492 176.300 -0.268 0.000 1.136 319 R CA 2.080 57.980 56.100 -0.332 0.000 0.959 319 R CB -0.157 29.788 30.300 -0.590 0.000 0.856 319 R HN 0.365 nan 8.270 nan 0.000 0.437 320 M N -0.882 118.571 119.600 -0.245 0.000 2.099 320 M HA -0.134 4.346 4.480 -0.000 0.000 0.262 320 M C 2.519 178.722 176.300 -0.162 0.000 1.067 320 M CA 1.851 56.918 55.300 -0.389 0.000 1.124 320 M CB -0.253 31.816 32.600 -0.887 0.000 1.353 320 M HN 0.149 nan 8.290 nan 0.000 0.410 321 S N -0.307 115.344 115.700 -0.083 0.000 2.383 321 S HA 0.098 4.568 4.470 -0.000 0.000 0.227 321 S C 0.844 175.477 174.600 0.055 0.000 1.026 321 S CA 1.133 59.384 58.200 0.085 0.000 0.981 321 S CB -0.359 62.973 63.200 0.221 0.000 0.818 321 S HN 0.672 nan 8.310 nan 0.000 0.472 322 G N -1.439 107.342 108.800 -0.032 0.000 3.239 322 G HA2 0.417 4.377 3.960 -0.000 0.000 0.666 322 G HA3 0.417 4.377 3.960 -0.000 0.000 0.666 322 G C -0.307 174.535 174.900 -0.096 0.000 1.313 322 G CA -0.479 44.587 45.100 -0.058 0.000 1.001 322 G HN 1.050 nan 8.290 nan 0.000 0.573 323 G N 0.739 109.460 108.800 -0.131 0.000 2.691 323 G HA2 0.594 4.554 3.960 -0.000 0.000 0.298 323 G HA3 0.594 4.554 3.960 -0.000 0.000 0.298 323 G C -0.077 174.743 174.900 -0.133 0.000 1.471 323 G CA 0.214 45.226 45.100 -0.147 0.000 0.912 323 G HN 0.336 nan 8.290 nan 0.000 0.553 324 D N -0.135 120.196 120.400 -0.114 0.000 2.213 324 D HA 0.058 4.697 4.640 -0.000 0.000 0.205 324 D C 0.409 176.707 176.300 -0.004 0.000 0.961 324 D CA 1.127 55.076 54.000 -0.086 0.000 0.853 324 D CB 0.291 41.019 40.800 -0.120 0.000 0.967 324 D HN 0.568 nan 8.370 nan 0.000 0.496 325 H N -0.794 118.112 119.070 -0.274 0.000 2.622 325 H HA 0.536 5.092 4.556 -0.000 0.000 0.363 325 H C -1.070 174.037 175.328 -0.369 0.000 1.151 325 H CA -1.049 54.812 56.048 -0.312 0.000 1.184 325 H CB 2.669 32.225 29.762 -0.342 0.000 1.643 325 H HN -0.117 nan 8.280 nan 0.000 0.531 326 L N 1.952 123.075 121.223 -0.166 0.000 2.455 326 L HA 0.227 4.567 4.340 -0.000 0.000 0.264 326 L C -0.804 176.030 176.870 -0.061 0.000 0.968 326 L CA -0.419 54.325 54.840 -0.160 0.000 0.827 326 L CB 1.625 43.593 42.059 -0.152 0.000 1.317 326 L HN 0.708 nan 8.230 nan 0.000 0.407 327 H N 2.545 121.488 119.070 -0.212 0.000 2.928 327 H HA 0.151 4.707 4.556 -0.000 0.000 0.338 327 H C 0.280 175.524 175.328 -0.139 0.000 1.047 327 H CA 0.837 56.765 56.048 -0.200 0.000 1.435 327 H CB 0.969 30.544 29.762 -0.312 0.000 1.428 327 H HN 0.772 nan 8.280 nan 0.000 0.590 328 S N 1.777 117.480 115.700 0.005 0.000 2.603 328 S HA 0.295 4.765 4.470 -0.000 0.000 0.232 328 S C 0.992 175.725 174.600 0.221 0.000 1.016 328 S CA 0.047 58.391 58.200 0.240 0.000 0.976 328 S CB 1.035 64.457 63.200 0.370 0.000 0.921 328 S HN 1.088 nan 8.310 nan 0.000 0.516 329 G N 1.372 110.175 108.800 0.005 0.000 2.795 329 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.664 329 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.664 329 G C 0.298 175.251 174.900 0.088 0.000 1.381 329 G CA 0.166 45.283 45.100 0.029 0.000 0.853 329 G HN 1.012 nan 8.290 nan 0.000 0.545 330 T N -3.291 111.292 114.554 0.048 0.000 2.959 330 T HA 0.448 4.798 4.350 -0.000 0.000 0.254 330 T C 1.843 176.607 174.700 0.107 0.000 1.003 330 T CA 1.298 63.435 62.100 0.063 0.000 0.950 330 T CB 0.461 69.247 68.868 -0.138 0.000 1.090 330 T HN 2.266 nan 8.240 nan 0.000 0.503 331 V N 0.864 120.814 119.914 0.061 0.000 0.456 331 V HA -0.340 3.780 4.120 -0.000 0.000 0.092 331 V C 2.099 178.202 176.094 0.015 0.000 2.503 331 V CA 2.084 64.400 62.300 0.027 0.000 3.694 331 V CB -1.945 29.873 31.823 -0.008 0.000 0.970 331 V HN 0.698 nan 8.190 nan 0.000 1.019 332 V N -1.533 118.363 119.914 -0.029 0.000 3.590 332 V HA 0.660 4.780 4.120 -0.000 0.000 0.265 332 V C 1.306 177.322 176.094 -0.130 0.000 1.239 332 V CA 1.299 63.574 62.300 -0.041 0.000 1.117 332 V CB -0.009 31.795 31.823 -0.031 0.000 0.818 332 V HN 0.878 nan 8.190 nan 0.000 0.451 333 G N 1.328 109.981 108.800 -0.246 0.000 2.531 333 G HA2 0.267 4.227 3.960 -0.000 0.000 0.253 333 G HA3 0.267 4.227 3.960 -0.000 0.000 0.253 333 G C 0.766 175.359 174.900 -0.512 0.000 1.439 333 G CA 0.068 44.919 45.100 -0.416 0.000 1.056 333 G HN 0.479 nan 8.290 nan 0.000 0.555 334 K N -1.198 118.677 120.400 -0.875 0.000 2.366 334 K HA 0.127 4.446 4.320 -0.000 0.000 0.198 334 K C 0.156 176.566 176.600 -0.317 0.000 1.044 334 K CA 0.415 56.192 56.287 -0.850 0.000 0.973 334 K CB -0.246 31.746 32.500 -0.845 0.000 0.767 334 K HN 0.177 nan 8.250 nan 0.000 0.475 335 L N 1.692 122.778 121.223 -0.229 0.000 2.330 335 L HA 0.315 4.655 4.340 -0.000 0.000 0.271 335 L C -0.074 176.758 176.870 -0.063 0.000 1.013 335 L CA -0.950 53.814 54.840 -0.126 0.000 0.816 335 L CB 1.782 43.781 42.059 -0.100 0.000 1.287 335 L HN 0.082 nan 8.230 nan 0.000 0.435 336 E N 0.706 120.885 120.200 -0.035 0.000 2.373 336 E HA 0.495 4.845 4.350 -0.000 0.000 0.267 336 E C -0.352 176.274 176.600 0.044 0.000 1.032 336 E CA -0.069 56.339 56.400 0.014 0.000 0.889 336 E CB 0.807 30.514 29.700 0.011 0.000 0.984 336 E HN 0.751 nan 8.360 nan 0.000 0.425 337 G N 4.123 112.967 108.800 0.073 0.000 1.974 337 G HA2 -0.028 3.932 3.960 -0.000 0.000 0.303 337 G HA3 -0.028 3.932 3.960 -0.000 0.000 0.303 337 G C -1.052 173.899 174.900 0.085 0.000 2.080 337 G CA -0.733 44.434 45.100 0.113 0.000 0.896 337 G HN 0.474 nan 8.290 nan 0.000 0.514 338 E N 2.288 122.547 120.200 0.097 0.000 2.392 338 E HA 0.128 4.478 4.350 -0.000 0.000 0.264 338 E C 1.479 178.081 176.600 0.004 0.000 1.024 338 E CA -0.539 55.897 56.400 0.060 0.000 0.903 338 E CB 0.999 30.746 29.700 0.079 0.000 0.963 338 E HN 0.578 nan 8.360 nan 0.000 0.432 339 R N 3.179 123.664 120.500 -0.025 0.000 2.094 339 R HA -0.200 4.140 4.340 -0.000 0.000 0.239 339 R C 1.471 177.701 176.300 -0.117 0.000 1.137 339 R CA 1.874 57.922 56.100 -0.085 0.000 0.943 339 R CB 0.061 30.320 30.300 -0.069 0.000 0.850 339 R HN 0.508 nan 8.270 nan 0.000 0.433 340 E N 0.027 120.185 120.200 -0.071 0.000 2.072 340 E HA -0.117 4.233 4.350 -0.000 0.000 0.191 340 E C 2.152 178.701 176.600 -0.085 0.000 0.985 340 E CA 1.028 57.383 56.400 -0.075 0.000 0.801 340 E CB -0.329 29.345 29.700 -0.042 0.000 0.750 340 E HN 0.215 nan 8.360 nan 0.000 0.452 341 V N 1.453 121.348 119.914 -0.032 0.000 2.287 341 V HA -0.272 3.848 4.120 -0.000 0.000 0.248 341 V C 2.364 178.326 176.094 -0.221 0.000 1.053 341 V CA 2.271 64.592 62.300 0.035 0.000 1.027 341 V CB -0.865 31.095 31.823 0.227 0.000 0.646 341 V HN 0.292 nan 8.190 nan 0.000 0.447 342 T N 0.167 114.473 114.554 -0.413 0.000 2.737 342 T HA -0.087 4.263 4.350 -0.000 0.000 0.265 342 T C 1.898 176.104 174.700 -0.823 0.000 1.038 342 T CA 1.437 62.944 62.100 -0.988 0.000 1.144 342 T CB -0.296 68.308 68.868 -0.440 0.000 0.866 342 T HN 0.286 nan 8.240 nan 0.000 0.434 343 L N 0.736 121.697 121.223 -0.437 0.000 2.079 343 L HA -0.065 4.275 4.340 -0.000 0.000 0.210 343 L C 2.952 179.700 176.870 -0.204 0.000 1.081 343 L CA 1.358 56.020 54.840 -0.297 0.000 0.752 343 L CB -1.022 40.911 42.059 -0.210 0.000 0.896 343 L HN 0.366 nan 8.230 nan 0.000 0.433 344 G N 0.969 109.661 108.800 -0.179 0.000 2.459 344 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.217 344 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.217 344 G C 1.309 176.243 174.900 0.056 0.000 1.183 344 G CA 1.074 46.146 45.100 -0.046 0.000 0.776 344 G HN 0.481 nan 8.290 nan 0.000 0.552 345 F N 0.737 120.770 119.950 0.138 0.000 2.407 345 F HA 0.202 4.729 4.527 -0.000 0.000 0.299 345 F C 2.238 178.122 175.800 0.140 0.000 1.097 345 F CA 0.144 58.241 58.000 0.162 0.000 1.422 345 F CB -0.954 38.186 39.000 0.233 0.000 1.067 345 F HN -0.002 nan 8.300 nan 0.000 0.539 346 V N 1.436 121.430 119.914 0.133 0.000 2.343 346 V HA -0.280 3.840 4.120 -0.000 0.000 0.247 346 V C 2.164 178.333 176.094 0.126 0.000 1.051 346 V CA 2.381 64.783 62.300 0.169 0.000 1.036 346 V CB -0.722 31.137 31.823 0.060 0.000 0.654 346 V HN 0.250 nan 8.190 nan 0.000 0.451 347 D N 0.038 120.489 120.400 0.086 0.000 2.117 347 D HA -0.123 4.517 4.640 -0.000 0.000 0.197 347 D C 2.095 178.484 176.300 0.149 0.000 0.987 347 D CA 1.176 55.233 54.000 0.095 0.000 0.829 347 D CB -0.303 40.542 40.800 0.076 0.000 0.961 347 D HN 0.342 nan 8.370 nan 0.000 0.460 348 L N -0.178 121.170 121.223 0.208 0.000 2.191 348 L HA -0.117 4.223 4.340 -0.000 0.000 0.212 348 L C 2.422 179.406 176.870 0.190 0.000 1.103 348 L CA 0.751 55.782 54.840 0.318 0.000 0.769 348 L CB -0.266 41.997 42.059 0.339 0.000 0.908 348 L HN 0.051 nan 8.230 nan 0.000 0.438 349 M N -1.394 118.257 119.600 0.086 0.000 2.236 349 M HA -0.082 4.398 4.480 -0.000 0.000 0.266 349 M C 2.265 178.463 176.300 -0.170 0.000 1.070 349 M CA 1.502 56.754 55.300 -0.080 0.000 1.137 349 M CB -0.066 32.549 32.600 0.025 0.000 1.378 349 M HN 0.101 nan 8.290 nan 0.000 0.426 350 R N -0.410 120.054 120.500 -0.060 0.000 2.146 350 R HA 0.093 4.433 4.340 -0.000 0.000 0.206 350 R C -0.032 176.239 176.300 -0.049 0.000 1.049 350 R CA 0.342 56.408 56.100 -0.057 0.000 1.029 350 R CB 0.216 30.521 30.300 0.009 0.000 0.949 350 R HN 0.252 nan 8.270 nan 0.000 0.471 351 D N 0.095 120.504 120.400 0.015 0.000 2.348 351 D HA 0.008 4.648 4.640 -0.000 0.000 0.249 351 D C 0.282 176.679 176.300 0.161 0.000 1.110 351 D CA -0.087 53.969 54.000 0.093 0.000 0.967 351 D CB 1.163 42.049 40.800 0.142 0.000 1.139 351 D HN -0.113 nan 8.370 nan 0.000 0.466 352 D N -1.178 119.348 120.400 0.210 0.000 2.271 352 D HA -0.071 4.569 4.640 -0.000 0.000 0.206 352 D C -0.684 175.866 176.300 0.416 0.000 0.967 352 D CA 0.537 54.714 54.000 0.296 0.000 0.867 352 D CB 0.272 41.199 40.800 0.212 0.000 0.960 352 D HN 0.310 nan 8.370 nan 0.000 0.509 353 Y N -0.122 120.296 120.300 0.196 0.000 2.330 353 Y HA 0.435 4.985 4.550 -0.000 0.000 0.324 353 Y C -1.699 174.274 175.900 0.121 0.000 1.093 353 Y CA -0.946 57.234 58.100 0.134 0.000 1.103 353 Y CB 1.592 40.102 38.460 0.083 0.000 1.183 353 Y HN -0.327 nan 8.280 nan 0.000 0.433 354 V N 5.966 125.788 119.914 -0.153 0.000 2.443 354 V HA 0.326 4.446 4.120 -0.000 0.000 0.293 354 V C -0.409 175.589 176.094 -0.160 0.000 1.021 354 V CA -1.016 61.258 62.300 -0.043 0.000 0.848 354 V CB 1.395 33.249 31.823 0.053 0.000 0.998 354 V HN 0.671 nan 8.190 nan 0.000 0.424 355 E N 2.888 123.067 120.200 -0.035 0.000 2.383 355 E HA 0.117 4.467 4.350 -0.000 0.000 0.264 355 E C 0.128 176.720 176.600 -0.015 0.000 1.050 355 E CA -0.412 55.979 56.400 -0.014 0.000 0.896 355 E CB 1.116 30.862 29.700 0.076 0.000 0.982 355 E HN 0.559 nan 8.360 nan 0.000 0.424 356 K N 2.032 122.425 120.400 -0.011 0.000 2.530 356 K HA -0.152 4.168 4.320 -0.000 0.000 0.280 356 K C -0.594 175.987 176.600 -0.033 0.000 1.004 356 K CA 0.759 57.036 56.287 -0.016 0.000 1.071 356 K CB 0.282 32.776 32.500 -0.010 0.000 0.876 356 K HN 0.335 nan 8.250 nan 0.000 0.487 357 D N 3.837 124.200 120.400 -0.061 0.000 2.362 357 D HA 0.135 4.775 4.640 -0.000 0.000 0.232 357 D C 0.247 176.473 176.300 -0.124 0.000 1.329 357 D CA -0.463 53.494 54.000 -0.071 0.000 0.944 357 D CB 0.552 41.329 40.800 -0.038 0.000 1.471 357 D HN 0.493 nan 8.370 nan 0.000 0.533 358 R N 0.709 121.100 120.500 -0.180 0.000 2.152 358 R HA -0.062 4.278 4.340 -0.000 0.000 0.232 358 R C 1.812 178.000 176.300 -0.187 0.000 1.117 358 R CA 1.131 57.063 56.100 -0.279 0.000 0.981 358 R CB -0.515 29.597 30.300 -0.314 0.000 0.870 358 R HN 0.491 nan 8.270 nan 0.000 0.451 359 S N 0.230 115.859 115.700 -0.118 0.000 2.507 359 S HA -0.041 4.429 4.470 -0.000 0.000 0.235 359 S C 1.436 175.996 174.600 -0.067 0.000 0.988 359 S CA 0.640 58.792 58.200 -0.080 0.000 0.944 359 S CB 0.024 63.189 63.200 -0.058 0.000 0.762 359 S HN 0.263 nan 8.310 nan 0.000 0.526 360 R N -0.166 120.291 120.500 -0.073 0.000 2.565 360 R HA 0.301 4.641 4.340 -0.000 0.000 0.347 360 R C 1.123 177.401 176.300 -0.037 0.000 1.010 360 R CA 0.297 56.367 56.100 -0.051 0.000 1.126 360 R CB 0.516 30.789 30.300 -0.044 0.000 1.331 360 R HN 0.494 nan 8.270 nan 0.000 0.552 361 G N 1.854 110.606 108.800 -0.079 0.000 2.148 361 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.254 361 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.254 361 G C 0.153 175.072 174.900 0.031 0.000 0.981 361 G CA -0.043 45.025 45.100 -0.053 0.000 0.670 361 G HN 0.282 nan 8.290 nan 0.000 0.528 362 I N 0.864 121.417 120.570 -0.029 0.000 2.281 362 I HA 0.313 4.483 4.170 -0.000 0.000 0.293 362 I C 1.301 177.389 176.117 -0.049 0.000 1.085 362 I CA -0.859 60.462 61.300 0.035 0.000 1.257 362 I CB 0.372 38.387 38.000 0.026 0.000 1.430 362 I HN 0.072 nan 8.210 nan 0.000 0.489 363 Y N 5.145 125.331 120.300 -0.190 0.000 2.475 363 Y HA 0.139 4.689 4.550 -0.000 0.000 0.289 363 Y C 0.307 175.874 175.900 -0.554 0.000 1.121 363 Y CA 0.619 58.474 58.100 -0.408 0.000 1.257 363 Y CB 0.011 38.090 38.460 -0.636 0.000 1.026 363 Y HN 0.299 nan 8.280 nan 0.000 0.555 364 F N -1.669 118.380 119.950 0.165 0.000 2.576 364 F HA 0.368 4.895 4.527 -0.000 0.000 0.313 364 F C 0.267 176.048 175.800 -0.032 0.000 1.078 364 F CA -1.786 56.254 58.000 0.066 0.000 0.921 364 F CB 0.983 40.013 39.000 0.051 0.000 1.232 364 F HN -0.500 nan 8.300 nan 0.000 0.459 365 T N 1.966 116.594 114.554 0.124 0.000 2.853 365 T HA 0.177 4.527 4.350 -0.000 0.000 0.298 365 T C -0.357 174.235 174.700 -0.181 0.000 0.978 365 T CA 0.142 62.194 62.100 -0.079 0.000 1.152 365 T CB 0.345 69.156 68.868 -0.094 0.000 0.914 365 T HN 0.430 nan 8.240 nan 0.000 0.539 366 Q N 2.950 122.555 119.800 -0.325 0.000 2.341 366 Q HA 0.328 4.668 4.340 -0.000 0.000 0.268 366 Q C -1.382 174.275 176.000 -0.572 0.000 1.013 366 Q CA -0.668 54.876 55.803 -0.433 0.000 0.798 366 Q CB 1.179 29.683 28.738 -0.390 0.000 1.253 366 Q HN 0.478 nan 8.270 nan 0.000 0.457 367 D N 3.996 124.107 120.400 -0.483 0.000 2.392 367 D HA 0.251 4.891 4.640 -0.000 0.000 0.228 367 D C -1.094 175.087 176.300 -0.198 0.000 1.074 367 D CA -0.226 53.651 54.000 -0.206 0.000 0.838 367 D CB 0.390 41.206 40.800 0.026 0.000 1.067 367 D HN 0.478 nan 8.370 nan 0.000 0.511 371 M N 3.912 123.587 119.600 0.125 0.000 2.260 371 M HA 0.173 4.653 4.480 -0.000 0.000 0.348 371 M C -2.541 173.733 176.300 -0.043 0.000 1.342 371 M CA -0.803 54.529 55.300 0.052 0.000 1.040 371 M CB 0.270 32.927 32.600 0.095 0.000 1.810 371 M HN -0.131 nan 8.290 nan 0.000 0.453 372 P HA 0.095 nan 4.420 nan 0.000 0.267 372 P C -0.456 176.743 177.300 -0.169 0.000 1.200 372 P CA -0.086 62.968 63.100 -0.075 0.000 0.772 372 P CB 0.279 31.951 31.700 -0.048 0.000 0.855 373 G N 1.107 109.824 108.800 -0.138 0.000 2.467 373 G HA2 0.415 4.375 3.960 -0.000 0.000 0.257 373 G HA3 0.415 4.375 3.960 -0.000 0.000 0.257 373 G C -0.707 174.101 174.900 -0.154 0.000 1.227 373 G CA -0.390 44.600 45.100 -0.182 0.000 0.835 373 G HN 0.356 nan 8.290 nan 0.000 0.556 374 V N 3.055 122.858 119.914 -0.184 0.000 2.427 374 V HA 0.256 4.376 4.120 -0.000 0.000 0.286 374 V C 0.449 176.483 176.094 -0.101 0.000 1.034 374 V CA -0.755 61.457 62.300 -0.145 0.000 0.893 374 V CB 1.451 33.160 31.823 -0.191 0.000 0.982 374 V HN 0.809 nan 8.190 nan 0.000 0.452 375 M N 9.789 129.336 119.600 -0.088 0.000 2.307 375 M HA 0.280 4.760 4.480 -0.000 0.000 0.346 375 M C -2.299 173.897 176.300 -0.173 0.000 1.552 375 M CA -1.401 53.817 55.300 -0.137 0.000 1.116 375 M CB 0.470 32.938 32.600 -0.220 0.000 1.889 375 M HN 0.346 nan 8.290 nan 0.000 0.460 376 P HA 0.107 nan 4.420 nan 0.000 0.271 376 P C -1.226 175.900 177.300 -0.289 0.000 1.216 376 P CA -0.197 62.838 63.100 -0.108 0.000 0.771 376 P CB 0.593 32.320 31.700 0.045 0.000 0.864 377 V N 3.120 122.839 119.914 -0.325 0.000 2.350 377 V HA 0.486 4.606 4.120 -0.000 0.000 0.285 377 V C 0.459 176.236 176.094 -0.528 0.000 1.014 377 V CA -0.803 61.217 62.300 -0.467 0.000 0.831 377 V CB 1.192 32.712 31.823 -0.504 0.000 1.000 377 V HN 0.671 nan 8.190 nan 0.000 0.433 378 A N 3.955 126.406 122.820 -0.614 0.000 2.260 378 A HA 0.793 5.113 4.320 -0.000 0.000 0.312 378 A C 0.081 177.379 177.584 -0.477 0.000 1.321 378 A CA -0.184 51.503 52.037 -0.584 0.000 0.928 378 A CB 0.847 19.317 19.000 -0.883 0.000 1.158 378 A HN 0.824 nan 8.150 nan 0.000 0.542 379 S N 1.841 117.328 115.700 -0.356 0.000 2.536 379 S HA 0.766 5.236 4.470 -0.000 0.000 0.271 379 S C -0.479 173.997 174.600 -0.207 0.000 1.134 379 S CA 0.386 58.407 58.200 -0.298 0.000 0.897 379 S CB 1.351 64.430 63.200 -0.200 0.000 1.094 379 S HN 2.566 nan 8.310 nan 0.000 0.473 380 G N 1.683 110.342 108.800 -0.235 0.000 3.199 380 G HA2 0.444 4.404 3.960 -0.000 0.000 0.680 380 G HA3 0.444 4.404 3.960 -0.000 0.000 0.680 380 G C 0.827 175.538 174.900 -0.316 0.000 1.197 380 G CA 0.265 45.241 45.100 -0.207 0.000 1.143 380 G HN 2.161 nan 8.290 nan 0.000 0.492 381 G N 0.279 108.905 108.800 -0.291 0.000 2.176 381 G HA2 0.006 3.966 3.960 -0.000 0.000 0.252 381 G HA3 0.006 3.966 3.960 -0.000 0.000 0.252 381 G C 0.558 175.326 174.900 -0.220 0.000 1.024 381 G CA 0.983 45.862 45.100 -0.367 0.000 0.755 381 G HN 2.289 nan 8.290 nan 0.000 0.507 382 I N -2.134 118.316 120.570 -0.200 0.000 2.607 382 I HA 0.960 5.130 4.170 -0.000 0.000 0.305 382 I C 0.159 176.436 176.117 0.267 0.000 0.995 382 I CA -1.455 59.791 61.300 -0.091 0.000 1.148 382 I CB 1.751 39.541 38.000 -0.351 0.000 1.323 382 I HN 0.322 nan 8.210 nan 0.000 0.461 383 H N 1.550 120.978 119.070 0.595 0.000 2.959 383 H HA 0.479 5.035 4.556 -0.000 0.000 0.296 383 H C 0.692 176.153 175.328 0.222 0.000 1.421 383 H CA -0.447 55.734 56.048 0.222 0.000 1.206 383 H CB 0.576 30.177 29.762 -0.268 0.000 1.891 383 H HN 0.364 nan 8.280 nan 0.000 0.573 384 V N -2.825 117.212 119.914 0.204 0.000 2.370 384 V HA -0.271 3.849 4.120 -0.000 0.000 0.252 384 V C 1.372 177.462 176.094 -0.007 0.000 1.068 384 V CA 1.924 64.196 62.300 -0.047 0.000 1.061 384 V CB -1.276 30.422 31.823 -0.209 0.000 0.656 384 V HN 0.789 nan 8.190 nan 0.000 0.455 385 W N -0.367 121.065 121.300 0.220 0.000 2.465 385 W HA 0.035 4.695 4.660 -0.000 0.000 0.268 385 W C 2.651 179.133 176.519 -0.061 0.000 1.242 385 W CA 1.044 58.424 57.345 0.058 0.000 1.248 385 W CB -0.413 29.112 29.460 0.109 0.000 1.118 385 W HN 0.346 nan 8.180 nan 0.000 0.587 386 H N -0.673 118.500 119.070 0.171 0.000 2.546 386 H HA -0.050 4.506 4.556 -0.000 0.000 0.277 386 H C 1.904 177.318 175.328 0.143 0.000 1.004 386 H CA 1.153 57.260 56.048 0.099 0.000 1.231 386 H CB -0.399 29.361 29.762 -0.003 0.000 1.382 386 H HN 0.189 nan 8.280 nan 0.000 0.580 387 M N 1.463 121.209 119.600 0.244 0.000 2.082 387 M HA -0.082 4.398 4.480 -0.000 0.000 0.258 387 M C -0.947 175.450 176.300 0.162 0.000 1.069 387 M CA 1.622 57.038 55.300 0.193 0.000 1.102 387 M CB -0.914 31.735 32.600 0.081 0.000 1.336 387 M HN 0.051 nan 8.290 nan 0.000 0.404 388 P HA -0.101 nan 4.420 nan 0.000 0.215 388 P C 1.129 178.504 177.300 0.125 0.000 1.153 388 P CA 2.273 65.445 63.100 0.122 0.000 0.853 388 P CB -0.362 31.412 31.700 0.122 0.000 0.788 389 A N -0.918 121.990 122.820 0.147 0.000 1.930 389 A HA -0.145 4.175 4.320 -0.000 0.000 0.217 389 A C 2.225 179.889 177.584 0.134 0.000 1.175 389 A CA 1.350 53.462 52.037 0.125 0.000 0.627 389 A CB -1.610 17.476 19.000 0.142 0.000 0.815 389 A HN 0.104 nan 8.150 nan 0.000 0.443 390 L N -0.671 120.668 121.223 0.193 0.000 2.005 390 L HA -0.149 4.191 4.340 -0.000 0.000 0.207 390 L C 2.543 179.586 176.870 0.289 0.000 1.072 390 L CA 1.139 56.149 54.840 0.283 0.000 0.744 390 L CB -0.623 41.581 42.059 0.243 0.000 0.895 390 L HN 0.233 nan 8.230 nan 0.000 0.433 391 V N -0.250 119.780 119.914 0.193 0.000 2.332 391 V HA -0.288 3.832 4.120 -0.000 0.000 0.248 391 V C 2.599 178.761 176.094 0.114 0.000 1.055 391 V CA 1.920 64.311 62.300 0.151 0.000 1.038 391 V CB -0.567 31.324 31.823 0.113 0.000 0.651 391 V HN 0.502 nan 8.190 nan 0.000 0.450 392 E N 0.184 120.434 120.200 0.084 0.000 2.077 392 E HA -0.194 4.156 4.350 -0.000 0.000 0.193 392 E C 2.165 178.753 176.600 -0.020 0.000 0.989 392 E CA 1.598 58.020 56.400 0.036 0.000 0.800 392 E CB -0.117 29.602 29.700 0.031 0.000 0.746 392 E HN 0.621 nan 8.360 nan 0.000 0.452 393 I N -0.407 120.124 120.570 -0.065 0.000 2.202 393 I HA -0.235 3.935 4.170 -0.000 0.000 0.242 393 I C 1.986 177.874 176.117 -0.380 0.000 1.091 393 I CA 1.081 62.203 61.300 -0.296 0.000 1.368 393 I CB -0.189 37.506 38.000 -0.509 0.000 1.058 393 I HN 0.028 nan 8.210 nan 0.000 0.410 394 F N 0.237 120.181 119.950 -0.010 0.000 2.582 394 F HA 0.324 4.851 4.527 -0.000 0.000 0.290 394 F C 1.646 177.443 175.800 -0.004 0.000 1.115 394 F CA 0.622 58.613 58.000 -0.015 0.000 1.445 394 F CB -0.611 38.375 39.000 -0.023 0.000 1.126 394 F HN 0.145 nan 8.300 nan 0.000 0.574 395 G N 0.730 109.624 108.800 0.156 0.000 2.645 395 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.239 395 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.239 395 G C 0.219 175.188 174.900 0.115 0.000 1.331 395 G CA 0.163 45.328 45.100 0.108 0.000 0.890 395 G HN 0.159 nan 8.290 nan 0.000 0.572 396 D N 0.465 120.915 120.400 0.083 0.000 2.234 396 D HA 0.082 4.722 4.640 -0.000 0.000 0.205 396 D C 0.926 177.258 176.300 0.054 0.000 0.962 396 D CA 1.095 55.136 54.000 0.069 0.000 0.855 396 D CB -0.086 40.754 40.800 0.066 0.000 0.951 396 D HN 0.357 nan 8.370 nan 0.000 0.500 397 D N 0.825 121.260 120.400 0.058 0.000 2.619 397 D HA 0.456 5.096 4.640 -0.000 0.000 0.224 397 D C -0.384 175.921 176.300 0.008 0.000 1.133 397 D CA 0.125 54.144 54.000 0.031 0.000 1.017 397 D CB 0.106 40.928 40.800 0.037 0.000 1.077 397 D HN 0.016 nan 8.370 nan 0.000 0.503 398 A N 0.210 123.007 122.820 -0.038 0.000 2.612 398 A HA 0.510 4.830 4.320 -0.000 0.000 0.293 398 A C -1.127 176.354 177.584 -0.172 0.000 1.075 398 A CA -0.756 51.195 52.037 -0.142 0.000 0.680 398 A CB 1.500 20.388 19.000 -0.187 0.000 1.279 398 A HN 0.374 nan 8.150 nan 0.000 0.411 399 C N 2.168 121.309 119.300 -0.265 0.000 2.303 399 C HA 0.759 5.219 4.460 -0.000 0.000 0.326 399 C C -0.659 174.183 174.990 -0.246 0.000 1.285 399 C CA -0.545 58.361 59.018 -0.186 0.000 1.675 399 C CB -1.182 26.443 27.740 -0.192 0.000 2.289 399 C HN 0.643 nan 8.230 nan 0.000 0.512 400 L N 6.686 127.822 121.223 -0.146 0.000 2.296 400 L HA 0.513 4.853 4.340 -0.000 0.000 0.286 400 L C -0.116 176.627 176.870 -0.212 0.000 1.023 400 L CA -0.133 54.572 54.840 -0.225 0.000 0.812 400 L CB 1.114 43.153 42.059 -0.033 0.000 1.223 400 L HN 0.628 nan 8.230 nan 0.000 0.421 401 Q N 3.539 123.053 119.800 -0.476 0.000 2.333 401 Q HA 0.541 4.881 4.340 -0.000 0.000 0.267 401 Q C -1.502 174.132 176.000 -0.609 0.000 1.012 401 Q CA -0.473 55.128 55.803 -0.336 0.000 0.824 401 Q CB 2.598 31.210 28.738 -0.210 0.000 1.290 401 Q HN 0.428 nan 8.270 nan 0.000 0.449 402 F N 0.844 120.756 119.950 -0.063 0.000 2.552 402 F HA 0.342 4.869 4.527 -0.000 0.000 0.369 402 F C 0.859 176.630 175.800 -0.049 0.000 1.112 402 F CA -0.682 57.278 58.000 -0.066 0.000 1.129 402 F CB 1.275 40.240 39.000 -0.059 0.000 1.360 402 F HN 0.752 nan 8.300 nan 0.000 0.473 403 G N 1.501 110.332 108.800 0.051 0.000 2.658 403 G HA2 0.060 4.020 3.960 -0.000 0.000 0.217 403 G HA3 0.060 4.020 3.960 -0.000 0.000 0.217 403 G C 1.788 176.730 174.900 0.070 0.000 1.319 403 G CA 0.604 45.731 45.100 0.046 0.000 0.885 403 G HN 0.731 nan 8.290 nan 0.000 0.553 404 G N 0.745 109.578 108.800 0.054 0.000 2.503 404 G HA2 -0.024 3.936 3.960 -0.000 0.000 0.221 404 G HA3 -0.024 3.936 3.960 -0.000 0.000 0.221 404 G C 1.682 176.627 174.900 0.076 0.000 1.131 404 G CA 1.447 46.597 45.100 0.085 0.000 0.756 404 G HN 0.760 nan 8.290 nan 0.000 0.572 405 G N -1.027 107.752 108.800 -0.035 0.000 2.708 405 G HA2 0.169 4.129 3.960 -0.000 0.000 0.210 405 G HA3 0.169 4.129 3.960 -0.000 0.000 0.210 405 G C 1.401 176.370 174.900 0.115 0.000 1.141 405 G CA 1.552 46.528 45.100 -0.206 0.000 0.788 405 G HN 0.432 nan 8.290 nan 0.000 0.531 406 T N 0.074 114.742 114.554 0.190 0.000 3.182 406 T HA 0.097 4.447 4.350 -0.000 0.000 0.244 406 T C 1.925 176.750 174.700 0.209 0.000 0.981 406 T CA -0.132 62.078 62.100 0.185 0.000 1.182 406 T CB -0.026 68.905 68.868 0.104 0.000 1.043 406 T HN 0.055 nan 8.240 nan 0.000 0.424 407 L N 1.571 122.891 121.223 0.162 0.000 2.610 407 L HA 0.275 4.615 4.340 -0.000 0.000 0.232 407 L C 2.136 179.122 176.870 0.194 0.000 1.149 407 L CA 0.736 55.658 54.840 0.136 0.000 0.872 407 L CB -0.165 41.940 42.059 0.077 0.000 0.992 407 L HN 0.361 nan 8.230 nan 0.000 0.447 408 G N -3.062 105.926 108.800 0.314 0.000 3.126 408 G HA2 -0.056 3.904 3.960 -0.000 0.000 0.224 408 G HA3 -0.056 3.904 3.960 -0.000 0.000 0.224 408 G C 0.484 175.584 174.900 0.333 0.000 1.142 408 G CA -0.306 45.024 45.100 0.383 0.000 0.759 408 G HN 0.257 nan 8.290 nan 0.000 0.550 409 H N 2.013 121.220 119.070 0.228 0.000 2.928 409 H HA 0.081 4.637 4.556 -0.000 0.000 0.338 409 H C -1.111 174.165 175.328 -0.086 0.000 1.047 409 H CA -1.015 55.014 56.048 -0.032 0.000 1.435 409 H CB 2.053 31.818 29.762 0.006 0.000 1.428 409 H HN 0.011 nan 8.280 nan 0.000 0.590 410 P HA -0.126 nan 4.420 nan 0.000 0.222 410 P C 0.645 178.160 177.300 0.358 0.000 1.147 410 P CA 1.054 64.125 63.100 -0.048 0.000 0.790 410 P CB 0.107 31.679 31.700 -0.214 0.000 0.780 411 W N 0.256 121.746 121.300 0.316 0.000 3.220 411 W HA 0.506 5.166 4.660 -0.000 0.000 0.328 411 W C 1.086 177.653 176.519 0.079 0.000 1.205 411 W CA 0.412 57.860 57.345 0.172 0.000 1.773 411 W CB -0.584 28.968 29.460 0.152 0.000 1.086 411 W HN 0.046 nan 8.180 nan 0.000 0.622 412 G N 0.937 109.910 108.800 0.288 0.000 2.566 412 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.599 412 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.599 412 G C 0.608 175.539 174.900 0.052 0.000 1.292 412 G CA -0.192 44.990 45.100 0.136 0.000 0.922 412 G HN -0.045 nan 8.290 nan 0.000 0.514 413 N N -0.026 118.682 118.700 0.012 0.000 2.142 413 N HA 0.035 4.775 4.740 -0.000 0.000 0.186 413 N C 2.705 178.163 175.510 -0.085 0.000 1.023 413 N CA 2.473 55.507 53.050 -0.026 0.000 0.852 413 N CB -0.654 37.810 38.487 -0.039 0.000 0.998 413 N HN 1.062 nan 8.380 nan 0.000 0.424 414 A N 1.482 124.240 122.820 -0.104 0.000 1.877 414 A HA -0.030 4.290 4.320 -0.000 0.000 0.216 414 A C -0.190 177.311 177.584 -0.139 0.000 1.186 414 A CA 1.297 53.258 52.037 -0.127 0.000 0.620 414 A CB -1.515 17.407 19.000 -0.130 0.000 0.822 414 A HN 0.215 nan 8.150 nan 0.000 0.443 415 P HA -0.083 nan 4.420 nan 0.000 0.216 415 P C 1.736 178.665 177.300 -0.617 0.000 1.150 415 P CA 1.671 64.590 63.100 -0.302 0.000 0.837 415 P CB -0.333 31.252 31.700 -0.192 0.000 0.786 416 G N 0.262 108.712 108.800 -0.584 0.000 2.446 416 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.217 416 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.217 416 G C 1.677 176.490 174.900 -0.145 0.000 1.168 416 G CA 1.061 45.988 45.100 -0.289 0.000 0.771 416 G HN 0.314 nan 8.290 nan 0.000 0.551 417 A N 1.287 124.031 122.820 -0.127 0.000 1.883 417 A HA 0.191 4.511 4.320 -0.000 0.000 0.217 417 A C 2.864 180.376 177.584 -0.120 0.000 1.186 417 A CA 2.539 54.514 52.037 -0.103 0.000 0.624 417 A CB -0.981 17.967 19.000 -0.086 0.000 0.822 417 A HN 0.910 nan 8.150 nan 0.000 0.444 418 A N -0.144 122.600 122.820 -0.127 0.000 1.917 418 A HA 0.066 4.386 4.320 -0.000 0.000 0.219 418 A C 2.531 180.044 177.584 -0.119 0.000 1.182 418 A CA 2.473 54.450 52.037 -0.099 0.000 0.633 418 A CB -1.120 17.834 19.000 -0.077 0.000 0.819 418 A HN 1.157 nan 8.150 nan 0.000 0.448 419 A N 0.177 122.899 122.820 -0.163 0.000 1.877 419 A HA -0.245 4.075 4.320 -0.000 0.000 0.216 419 A C 1.904 179.366 177.584 -0.203 0.000 1.186 419 A CA 1.908 53.844 52.037 -0.168 0.000 0.620 419 A CB -0.910 18.031 19.000 -0.098 0.000 0.822 419 A HN 0.722 nan 8.150 nan 0.000 0.443 420 N N -1.179 117.375 118.700 -0.244 0.000 2.142 420 N HA -0.166 4.574 4.740 -0.000 0.000 0.186 420 N C 1.964 177.329 175.510 -0.241 0.000 1.023 420 N CA 1.390 54.207 53.050 -0.388 0.000 0.852 420 N CB -0.142 38.005 38.487 -0.567 0.000 0.998 420 N HN 0.439 nan 8.380 nan 0.000 0.424 421 R N 1.130 121.543 120.500 -0.145 0.000 2.075 421 R HA 0.013 4.353 4.340 -0.000 0.000 0.232 421 R C 1.743 178.020 176.300 -0.037 0.000 1.126 421 R CA 0.949 57.006 56.100 -0.072 0.000 0.963 421 R CB -0.702 29.569 30.300 -0.048 0.000 0.858 421 R HN 0.011 nan 8.270 nan 0.000 0.435 422 V N 0.926 120.815 119.914 -0.042 0.000 2.295 422 V HA -0.235 3.885 4.120 -0.000 0.000 0.246 422 V C 2.361 178.436 176.094 -0.033 0.000 1.049 422 V CA 2.030 64.335 62.300 0.009 0.000 1.024 422 V CB -1.016 30.770 31.823 -0.062 0.000 0.648 422 V HN 0.552 nan 8.190 nan 0.000 0.447 423 A N -0.179 122.566 122.820 -0.124 0.000 1.883 423 A HA -0.248 4.072 4.320 -0.000 0.000 0.217 423 A C 2.186 179.741 177.584 -0.050 0.000 1.186 423 A CA 2.363 54.323 52.037 -0.128 0.000 0.624 423 A CB -0.668 18.213 19.000 -0.199 0.000 0.822 423 A HN 0.481 nan 8.150 nan 0.000 0.444 424 L N -0.000 121.197 121.223 -0.043 0.000 2.017 424 L HA -0.158 4.182 4.340 -0.000 0.000 0.208 424 L C 2.208 179.099 176.870 0.034 0.000 1.073 424 L CA 2.547 57.393 54.840 0.010 0.000 0.745 424 L CB -0.671 41.398 42.059 0.016 0.000 0.894 424 L HN 0.522 nan 8.230 nan 0.000 0.432 425 E N -0.356 119.868 120.200 0.040 0.000 2.106 425 E HA -0.184 4.166 4.350 -0.000 0.000 0.192 425 E C 2.151 178.800 176.600 0.082 0.000 0.984 425 E CA 0.998 57.435 56.400 0.062 0.000 0.806 425 E CB -0.284 29.458 29.700 0.069 0.000 0.750 425 E HN 0.677 nan 8.360 nan 0.000 0.458 426 A N 1.022 123.905 122.820 0.104 0.000 1.877 426 A HA -0.203 4.117 4.320 -0.000 0.000 0.216 426 A C 2.476 180.109 177.584 0.081 0.000 1.186 426 A CA 1.289 53.400 52.037 0.123 0.000 0.620 426 A CB -0.927 18.150 19.000 0.128 0.000 0.822 426 A HN 0.349 nan 8.150 nan 0.000 0.443 427 C N -1.062 118.273 119.300 0.059 0.000 2.429 427 C HA -0.085 4.375 4.460 -0.000 0.000 0.277 427 C C 3.066 178.093 174.990 0.061 0.000 1.262 427 C CA 1.570 60.623 59.018 0.059 0.000 1.733 427 C CB -1.537 26.239 27.740 0.060 0.000 2.010 427 C HN 0.658 nan 8.230 nan 0.000 0.483 428 T N 0.140 114.729 114.554 0.059 0.000 2.708 428 T HA -0.263 4.087 4.350 -0.000 0.000 0.266 428 T C 1.856 176.586 174.700 0.051 0.000 1.037 428 T CA 1.803 63.936 62.100 0.056 0.000 1.146 428 T CB -0.423 68.477 68.868 0.054 0.000 0.865 428 T HN 0.685 nan 8.240 nan 0.000 0.435 429 Q N 0.749 120.581 119.800 0.053 0.000 2.061 429 Q HA -0.153 4.187 4.340 -0.000 0.000 0.204 429 Q C 2.519 178.546 176.000 0.046 0.000 0.984 429 Q CA 1.674 57.504 55.803 0.046 0.000 0.846 429 Q CB -0.354 28.413 28.738 0.049 0.000 0.902 429 Q HN 0.526 nan 8.270 nan 0.000 0.421 430 A N 1.542 124.395 122.820 0.054 0.000 1.865 430 A HA -0.255 4.065 4.320 -0.000 0.000 0.217 430 A C 2.188 179.799 177.584 0.045 0.000 1.191 430 A CA 1.705 53.773 52.037 0.052 0.000 0.623 430 A CB -0.864 18.171 19.000 0.059 0.000 0.826 430 A HN 0.468 nan 8.150 nan 0.000 0.444 431 R N 0.059 120.587 120.500 0.046 0.000 2.094 431 R HA -0.186 4.154 4.340 -0.000 0.000 0.239 431 R C 1.937 178.258 176.300 0.036 0.000 1.137 431 R CA 2.044 58.169 56.100 0.042 0.000 0.943 431 R CB -0.631 29.696 30.300 0.046 0.000 0.850 431 R HN 0.752 nan 8.270 nan 0.000 0.433 432 N N 0.042 118.764 118.700 0.036 0.000 2.205 432 N HA -0.167 4.573 4.740 -0.000 0.000 0.186 432 N C 1.155 176.680 175.510 0.026 0.000 1.015 432 N CA 1.122 54.190 53.050 0.030 0.000 0.862 432 N CB -0.030 38.475 38.487 0.030 0.000 0.986 432 N HN 0.436 nan 8.380 nan 0.000 0.429 433 E N -0.492 119.725 120.200 0.027 0.000 2.481 433 E HA 0.029 4.379 4.350 -0.000 0.000 0.195 433 E C 1.008 177.622 176.600 0.023 0.000 1.047 433 E CA 0.177 56.591 56.400 0.024 0.000 0.867 433 E CB 0.309 30.025 29.700 0.026 0.000 0.858 433 E HN 0.472 nan 8.360 nan 0.000 0.513 434 G N 1.457 110.272 108.800 0.025 0.000 2.179 434 G HA2 -0.228 3.731 3.960 -0.000 0.000 0.220 434 G HA3 -0.228 3.731 3.960 -0.000 0.000 0.220 434 G C 0.214 175.130 174.900 0.026 0.000 0.990 434 G CA -0.475 44.639 45.100 0.023 0.000 0.646 434 G HN 0.050 nan 8.290 nan 0.000 0.517 435 R N 0.776 121.294 120.500 0.030 0.000 2.643 435 R HA 0.293 4.633 4.340 -0.000 0.000 0.270 435 R C -0.698 175.622 176.300 0.034 0.000 1.061 435 R CA -0.232 55.888 56.100 0.034 0.000 1.107 435 R CB 0.560 30.884 30.300 0.040 0.000 0.999 435 R HN 0.221 nan 8.270 nan 0.000 0.460 436 D N 3.183 123.603 120.400 0.033 0.000 2.380 436 D HA 0.062 4.702 4.640 -0.000 0.000 0.230 436 D C 1.094 177.418 176.300 0.040 0.000 1.154 436 D CA -0.159 53.861 54.000 0.032 0.000 0.859 436 D CB 0.759 41.575 40.800 0.027 0.000 1.045 436 D HN 0.407 nan 8.370 nan 0.000 0.495 437 L N 3.117 124.366 121.223 0.043 0.000 2.141 437 L HA -0.126 4.214 4.340 -0.000 0.000 0.209 437 L C 2.395 179.299 176.870 0.057 0.000 1.094 437 L CA 1.038 55.911 54.840 0.055 0.000 0.763 437 L CB -0.226 41.869 42.059 0.059 0.000 0.908 437 L HN 0.445 nan 8.230 nan 0.000 0.437 438 A N 0.087 122.934 122.820 0.044 0.000 1.972 438 A HA -0.199 4.121 4.320 -0.000 0.000 0.219 438 A C 2.304 179.913 177.584 0.042 0.000 1.169 438 A CA 1.685 53.747 52.037 0.041 0.000 0.635 438 A CB -0.259 18.757 19.000 0.027 0.000 0.810 438 A HN 0.288 nan 8.150 nan 0.000 0.446 439 R N -0.811 119.712 120.500 0.039 0.000 2.167 439 R HA 0.179 4.519 4.340 -0.000 0.000 0.201 439 R C 1.453 177.780 176.300 0.046 0.000 1.024 439 R CA 1.205 57.326 56.100 0.036 0.000 1.053 439 R CB -0.056 30.261 30.300 0.028 0.000 0.987 439 R HN 0.605 nan 8.270 nan 0.000 0.493 440 E N -0.412 119.819 120.200 0.051 0.000 2.481 440 E HA 0.147 4.497 4.350 -0.000 0.000 0.198 440 E C 1.450 178.095 176.600 0.076 0.000 1.027 440 E CA 0.289 56.724 56.400 0.058 0.000 0.900 440 E CB 0.649 30.379 29.700 0.051 0.000 0.993 440 E HN 0.394 nan 8.360 nan 0.000 0.482 441 G N 1.567 110.418 108.800 0.085 0.000 2.446 441 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.217 441 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.217 441 G C 1.537 176.525 174.900 0.147 0.000 1.168 441 G CA 0.881 46.046 45.100 0.107 0.000 0.771 441 G HN 0.391 nan 8.290 nan 0.000 0.551 442 G N 0.795 109.702 108.800 0.179 0.000 2.469 442 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.219 442 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.219 442 G C 1.500 176.531 174.900 0.218 0.000 1.150 442 G CA 1.446 46.708 45.100 0.269 0.000 0.763 442 G HN 0.358 nan 8.290 nan 0.000 0.561 443 D N 0.042 120.520 120.400 0.131 0.000 2.117 443 D HA -0.068 4.572 4.640 -0.000 0.000 0.198 443 D C 2.800 179.147 176.300 0.079 0.000 0.982 443 D CA 0.671 54.729 54.000 0.097 0.000 0.828 443 D CB -0.445 40.398 40.800 0.072 0.000 0.967 443 D HN 0.211 nan 8.370 nan 0.000 0.464 444 V N 1.554 121.513 119.914 0.075 0.000 2.287 444 V HA -0.221 3.899 4.120 -0.000 0.000 0.248 444 V C 2.446 178.547 176.094 0.012 0.000 1.053 444 V CA 1.032 63.366 62.300 0.057 0.000 1.027 444 V CB -0.233 31.626 31.823 0.060 0.000 0.646 444 V HN 0.187 nan 8.190 nan 0.000 0.447 445 I N -0.190 120.372 120.570 -0.013 0.000 2.202 445 I HA -0.160 4.010 4.170 -0.000 0.000 0.242 445 I C 2.646 178.651 176.117 -0.187 0.000 1.091 445 I CA 1.560 62.761 61.300 -0.165 0.000 1.368 445 I CB -1.192 36.629 38.000 -0.299 0.000 1.058 445 I HN 0.299 nan 8.210 nan 0.000 0.410 446 R N 0.280 120.757 120.500 -0.038 0.000 2.096 446 R HA -0.121 4.219 4.340 -0.000 0.000 0.235 446 R C 2.522 178.795 176.300 -0.046 0.000 1.127 446 R CA 1.626 57.723 56.100 -0.005 0.000 0.968 446 R CB -0.217 30.147 30.300 0.106 0.000 0.861 446 R HN 0.271 nan 8.270 nan 0.000 0.440 447 S N 0.521 116.215 115.700 -0.011 0.000 2.356 447 S HA -0.149 4.321 4.470 -0.000 0.000 0.223 447 S C 2.028 176.593 174.600 -0.059 0.000 1.032 447 S CA 1.309 59.524 58.200 0.025 0.000 1.005 447 S CB -0.155 63.102 63.200 0.094 0.000 0.867 447 S HN 0.493 nan 8.310 nan 0.000 0.449 448 A N 0.284 123.001 122.820 -0.171 0.000 1.972 448 A HA -0.129 4.191 4.320 -0.000 0.000 0.219 448 A C 2.319 179.319 177.584 -0.973 0.000 1.169 448 A CA 1.305 52.983 52.037 -0.598 0.000 0.635 448 A CB -1.201 17.564 19.000 -0.392 0.000 0.810 448 A HN 0.616 nan 8.150 nan 0.000 0.446 449 C N -0.426 118.559 119.300 -0.525 0.000 2.410 449 C HA -0.101 4.359 4.460 -0.000 0.000 0.281 449 C C 2.621 177.410 174.990 -0.335 0.000 1.318 449 C CA 1.320 60.089 59.018 -0.416 0.000 1.776 449 C CB -1.129 26.459 27.740 -0.255 0.000 1.942 449 C HN 0.610 nan 8.230 nan 0.000 0.508 450 K N 0.217 120.451 120.400 -0.276 0.000 2.148 450 K HA -0.121 4.199 4.320 -0.000 0.000 0.204 450 K C 1.767 178.364 176.600 -0.004 0.000 1.050 450 K CA 1.557 57.795 56.287 -0.082 0.000 0.942 450 K CB -0.141 32.385 32.500 0.044 0.000 0.724 450 K HN 0.837 nan 8.250 nan 0.000 0.446 451 W N -0.974 120.326 121.300 0.000 0.000 3.008 451 W HA 0.352 5.012 4.660 -0.000 0.000 0.355 451 W C 0.001 176.524 176.519 0.007 0.000 1.095 451 W CA -0.427 56.921 57.345 0.006 0.000 1.738 451 W CB 0.038 29.499 29.460 0.002 0.000 1.091 451 W HN -0.196 nan 8.180 nan 0.000 0.574 452 S N 2.729 118.173 115.700 -0.426 0.000 2.622 452 S HA 0.389 4.859 4.470 -0.000 0.000 0.283 452 S C -1.645 172.840 174.600 -0.192 0.000 1.197 452 S CA -1.272 56.739 58.200 -0.314 0.000 1.146 452 S CB 1.314 64.117 63.200 -0.663 0.000 1.007 452 S HN -0.296 nan 8.310 nan 0.000 0.478 453 P HA -0.031 nan 4.420 nan 0.000 0.218 453 P C 0.887 178.143 177.300 -0.073 0.000 1.149 453 P CA 0.875 64.020 63.100 0.076 0.000 0.817 453 P CB 0.260 32.141 31.700 0.302 0.000 0.785 454 E N -0.512 119.655 120.200 -0.054 0.000 2.051 454 E HA -0.153 4.197 4.350 -0.000 0.000 0.192 454 E C 1.836 178.303 176.600 -0.221 0.000 0.991 454 E CA 0.805 57.083 56.400 -0.203 0.000 0.799 454 E CB -1.320 28.321 29.700 -0.100 0.000 0.748 454 E HN 0.107 nan 8.360 nan 0.000 0.449 455 L N 0.524 121.600 121.223 -0.245 0.000 2.046 455 L HA -0.057 4.283 4.340 -0.000 0.000 0.208 455 L C 2.037 178.710 176.870 -0.328 0.000 1.077 455 L CA 2.068 56.732 54.840 -0.294 0.000 0.747 455 L CB -0.949 40.881 42.059 -0.381 0.000 0.896 455 L HN 0.116 nan 8.230 nan 0.000 0.432 456 A N -0.428 122.207 122.820 -0.308 0.000 1.908 456 A HA -0.137 4.183 4.320 -0.000 0.000 0.218 456 A C 2.460 179.863 177.584 -0.301 0.000 1.181 456 A CA 1.973 53.854 52.037 -0.260 0.000 0.627 456 A CB -1.201 17.696 19.000 -0.172 0.000 0.818 456 A HN 0.581 nan 8.150 nan 0.000 0.445 457 A N -0.247 122.302 122.820 -0.451 0.000 1.902 457 A HA 0.172 4.492 4.320 -0.000 0.000 0.217 457 A C 2.507 179.665 177.584 -0.710 0.000 1.181 457 A CA 2.087 53.730 52.037 -0.657 0.000 0.623 457 A CB -0.995 17.242 19.000 -1.270 0.000 0.818 457 A HN 1.049 nan 8.150 nan 0.000 0.443 458 A N -0.869 121.585 122.820 -0.610 0.000 1.877 458 A HA -0.178 4.142 4.320 -0.000 0.000 0.216 458 A C 2.313 179.733 177.584 -0.275 0.000 1.186 458 A CA 1.668 53.422 52.037 -0.473 0.000 0.620 458 A CB -1.361 17.612 19.000 -0.044 0.000 0.822 458 A HN 0.598 nan 8.150 nan 0.000 0.443 459 C N -0.707 118.437 119.300 -0.260 0.000 2.413 459 C HA -0.098 4.362 4.460 -0.000 0.000 0.276 459 C C 2.735 177.835 174.990 0.183 0.000 1.248 459 C CA 1.240 60.184 59.018 -0.122 0.000 1.742 459 C CB -1.100 26.442 27.740 -0.331 0.000 2.017 459 C HN 0.585 nan 8.230 nan 0.000 0.481 460 E N 0.665 120.825 120.200 -0.067 0.000 2.077 460 E HA -0.142 4.208 4.350 -0.000 0.000 0.193 460 E C 2.375 178.867 176.600 -0.180 0.000 0.989 460 E CA 1.749 58.098 56.400 -0.086 0.000 0.800 460 E CB -0.541 29.068 29.700 -0.150 0.000 0.746 460 E HN 0.671 nan 8.360 nan 0.000 0.452 461 V N -2.151 117.519 119.914 -0.407 0.000 2.427 461 V HA -0.094 4.026 4.120 -0.000 0.000 0.248 461 V C 1.557 177.347 176.094 -0.506 0.000 1.051 461 V CA 1.267 63.198 62.300 -0.616 0.000 1.048 461 V CB -0.598 30.566 31.823 -1.098 0.000 0.666 461 V HN 0.206 nan 8.190 nan 0.000 0.456 462 W N 0.377 121.599 121.300 -0.131 0.000 2.991 462 W HA 0.450 5.110 4.660 -0.000 0.000 0.391 462 W C 1.951 178.357 176.519 -0.187 0.000 1.054 462 W CA -0.753 56.429 57.345 -0.271 0.000 1.856 462 W CB -0.057 29.018 29.460 -0.642 0.000 1.132 462 W HN 0.316 nan 8.180 nan 0.000 0.601 463 K N 1.293 121.756 120.400 0.104 0.000 2.059 463 K HA -0.219 4.101 4.320 -0.000 0.000 0.212 463 K C 1.304 177.749 176.600 -0.258 0.000 1.050 463 K CA 1.821 58.023 56.287 -0.142 0.000 0.927 463 K CB 0.255 32.697 32.500 -0.096 0.000 0.714 463 K HN -0.093 nan 8.250 nan 0.000 0.447 464 E N 0.304 120.424 120.200 -0.134 0.000 2.489 464 E HA 0.004 4.354 4.350 -0.000 0.000 0.193 464 E C 0.102 176.646 176.600 -0.095 0.000 1.057 464 E CA 0.167 56.489 56.400 -0.130 0.000 0.866 464 E CB 0.296 29.935 29.700 -0.101 0.000 0.916 464 E HN 0.257 nan 8.360 nan 0.000 0.500 465 I N 2.131 122.680 120.570 -0.035 0.000 2.337 465 I HA 0.175 4.345 4.170 -0.000 0.000 0.291 465 I C 0.380 176.519 176.117 0.037 0.000 1.046 465 I CA -0.027 61.267 61.300 -0.011 0.000 1.324 465 I CB 0.087 38.142 38.000 0.092 0.000 1.409 465 I HN -0.265 nan 8.210 nan 0.000 0.494 466 K N 5.549 125.834 120.400 -0.192 0.000 2.443 466 K HA 0.629 4.949 4.320 -0.000 0.000 0.251 466 K C -1.421 174.933 176.600 -0.410 0.000 0.972 466 K CA -0.579 55.639 56.287 -0.116 0.000 0.833 466 K CB 2.531 34.993 32.500 -0.062 0.000 1.317 466 K HN 0.168 nan 8.250 nan 0.000 0.441 467 F N 1.537 121.585 119.950 0.164 0.000 2.532 467 F HA 0.303 4.830 4.527 -0.000 0.000 0.365 467 F C -0.511 175.363 175.800 0.124 0.000 1.112 467 F CA -0.533 57.582 58.000 0.190 0.000 1.082 467 F CB 1.501 40.643 39.000 0.238 0.000 1.319 467 F HN 0.282 nan 8.300 nan 0.000 0.457 468 E N 3.708 123.897 120.200 -0.017 0.000 2.279 468 E HA 0.542 4.892 4.350 -0.000 0.000 0.252 468 E C -1.339 175.060 176.600 -0.334 0.000 0.894 468 E CA -0.476 55.882 56.400 -0.070 0.000 0.785 468 E CB 1.872 31.516 29.700 -0.093 0.000 1.237 468 E HN 0.316 nan 8.360 nan 0.000 0.418 469 F N 0.421 120.417 119.950 0.077 0.000 2.626 469 F HA 0.199 4.726 4.527 -0.000 0.000 0.311 469 F C 0.094 175.924 175.800 0.050 0.000 1.088 469 F CA -1.177 56.860 58.000 0.062 0.000 0.949 469 F CB 1.479 40.522 39.000 0.072 0.000 1.322 469 F HN 0.254 nan 8.300 nan 0.000 0.461 470 D N 0.986 121.533 120.400 0.245 0.000 2.493 470 D HA 0.104 4.744 4.640 -0.000 0.000 0.240 470 D C -0.420 175.965 176.300 0.141 0.000 1.142 470 D CA 0.558 54.648 54.000 0.150 0.000 0.872 470 D CB 0.745 41.615 40.800 0.116 0.000 1.173 470 D HN 0.410 nan 8.370 nan 0.000 0.467 471 T N 5.784 120.403 114.554 0.108 0.000 2.794 471 T HA 0.115 4.465 4.350 -0.000 0.000 0.296 471 T C 1.434 176.181 174.700 0.079 0.000 0.949 471 T CA -0.745 61.412 62.100 0.095 0.000 1.101 471 T CB 0.771 69.692 68.868 0.089 0.000 0.905 471 T HN 0.294 nan 8.240 nan 0.000 0.516 472 I N 1.773 122.384 120.570 0.069 0.000 2.296 472 I HA 0.015 4.185 4.170 -0.000 0.000 0.242 472 I C 1.444 177.608 176.117 0.079 0.000 1.087 472 I CA 0.888 62.225 61.300 0.061 0.000 1.393 472 I CB -0.730 37.293 38.000 0.039 0.000 1.093 472 I HN 0.575 nan 8.210 nan 0.000 0.421 473 D N 3.012 123.467 120.400 0.091 0.000 2.600 473 D HA 0.049 4.689 4.640 -0.000 0.000 0.226 473 D C 0.065 176.460 176.300 0.157 0.000 1.119 473 D CA 0.207 54.288 54.000 0.135 0.000 1.051 473 D CB -0.239 40.644 40.800 0.139 0.000 1.106 473 D HN 0.096 nan 8.370 nan 0.000 0.491 474 K N 1.709 122.185 120.400 0.126 0.000 2.098 474 K HA 0.345 4.665 4.320 -0.000 0.000 0.261 474 K C 0.606 177.274 176.600 0.112 0.000 0.987 474 K CA -0.902 55.449 56.287 0.107 0.000 0.916 474 K CB 1.586 34.131 32.500 0.076 0.000 1.039 474 K HN 0.262 nan 8.250 nan 0.000 0.455 475 L N 0.000 121.275 121.223 0.087 0.000 2.949 475 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 475 L CA 0.000 54.881 54.840 0.068 0.000 0.813 475 L CB 0.000 42.073 42.059 0.023 0.000 0.961 475 L HN 0.000 nan 8.230 nan 0.000 0.502