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 2v69_1_B 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 FVAEAIYKAQ AETGEVKGHY LNATAGTCEE MMKRAVXAKE DATA SEQUENCE LGVPIIMHDY LTGGFTANTS LAIYCRDNGL LLHIHRAMHA 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 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 3.964 3.960 0.007 0.000 0.244 10 G C 0.000 174.908 174.900 0.013 0.000 0.946 10 G CA 0.000 45.104 45.100 0.006 0.000 0.502 11 A N -1.260 121.570 122.820 0.016 0.000 2.018 11 A HA 0.403 4.727 4.320 0.007 0.000 0.263 11 A C 1.095 178.708 177.584 0.048 0.000 1.361 11 A CA 1.981 54.034 52.037 0.028 0.000 0.737 11 A CB -1.318 17.695 19.000 0.022 0.000 1.189 11 A HN 2.480 nan 8.150 nan 0.000 0.304 12 G N -0.471 108.364 108.800 0.058 0.000 3.209 12 G HA2 0.724 4.688 3.960 0.007 0.000 0.236 12 G HA3 0.724 4.688 3.960 0.007 0.000 0.236 12 G C -0.447 174.551 174.900 0.163 0.000 1.329 12 G CA -0.367 44.791 45.100 0.096 0.000 1.015 12 G HN 1.378 nan 8.290 nan 0.000 0.571 13 F N 1.251 121.220 119.950 0.032 0.000 2.424 13 F HA 0.622 5.153 4.527 0.007 0.000 0.356 13 F C 0.018 175.833 175.800 0.024 0.000 1.110 13 F CA -1.302 56.728 58.000 0.049 0.000 1.161 13 F CB 1.308 40.363 39.000 0.092 0.000 1.115 13 F HN 0.039 nan 8.300 nan 0.000 0.507 14 K N 6.353 126.521 120.400 -0.386 0.000 2.530 14 K HA 0.492 4.816 4.320 0.007 0.000 0.230 14 K C -0.565 175.700 176.600 -0.558 0.000 1.002 14 K CA -0.418 55.595 56.287 -0.455 0.000 1.014 14 K CB 1.016 33.412 32.500 -0.174 0.000 1.286 14 K HN 0.829 nan 8.250 nan 0.000 0.480 15 A N 1.660 123.949 122.820 -0.886 0.000 2.583 15 A HA 0.431 4.756 4.320 0.007 0.000 0.231 15 A C 0.654 178.117 177.584 -0.202 0.000 1.065 15 A CA 1.225 52.981 52.037 -0.469 0.000 0.760 15 A CB -0.223 18.564 19.000 -0.355 0.000 1.001 15 A HN 0.945 nan 8.150 nan 0.000 0.509 16 G N -0.766 107.966 108.800 -0.114 0.000 2.515 16 G HA2 0.291 4.255 3.960 0.007 0.000 0.686 16 G HA3 0.291 4.255 3.960 0.007 0.000 0.686 16 G C -0.666 174.180 174.900 -0.090 0.000 1.274 16 G CA -0.542 44.508 45.100 -0.082 0.000 0.874 16 G HN 1.568 nan 8.290 nan 0.000 0.631 17 V N 1.973 121.857 119.914 -0.049 0.000 2.715 17 V HA 0.541 4.665 4.120 0.007 0.000 0.299 17 V C 0.943 177.007 176.094 -0.051 0.000 1.054 17 V CA 1.137 63.413 62.300 -0.040 0.000 1.077 17 V CB 1.072 32.941 31.823 0.076 0.000 0.972 17 V HN 1.117 nan 8.190 nan 0.000 0.484 18 K N 1.984 122.331 120.400 -0.088 0.000 2.283 18 K HA 0.588 4.912 4.320 0.007 0.000 0.257 18 K C -1.430 175.099 176.600 -0.120 0.000 1.066 18 K CA -1.071 55.172 56.287 -0.073 0.000 0.891 18 K CB 1.469 33.940 32.500 -0.048 0.000 1.438 18 K HN 0.335 nan 8.250 nan 0.000 0.464 19 D N 0.363 120.725 120.400 -0.064 0.000 2.345 19 D HA 0.146 4.790 4.640 0.007 0.000 0.247 19 D C 0.462 176.761 176.300 -0.002 0.000 1.108 19 D CA -0.079 53.894 54.000 -0.045 0.000 0.894 19 D CB 0.383 41.191 40.800 0.013 0.000 1.203 19 D HN 0.421 nan 8.370 nan 0.000 0.430 20 Y N 1.218 121.577 120.300 0.097 0.000 2.242 20 Y HA -0.146 4.408 4.550 0.007 0.000 0.291 20 Y C 2.337 178.353 175.900 0.194 0.000 1.137 20 Y CA 0.996 59.197 58.100 0.168 0.000 1.181 20 Y CB -0.221 38.281 38.460 0.070 0.000 0.989 20 Y HN 0.440 nan 8.280 nan 0.000 0.527 21 R N 0.415 121.070 120.500 0.258 0.000 2.170 21 R HA -0.169 4.175 4.340 0.007 0.000 0.242 21 R C 1.718 178.133 176.300 0.191 0.000 1.145 21 R CA 1.790 58.016 56.100 0.209 0.000 0.984 21 R CB -1.182 29.168 30.300 0.082 0.000 0.869 21 R HN 0.343 nan 8.270 nan 0.000 0.455 22 L N 0.773 122.073 121.223 0.129 0.000 2.083 22 L HA -0.107 4.237 4.340 0.007 0.000 0.209 22 L C 1.748 178.630 176.870 0.020 0.000 1.083 22 L CA 1.812 56.693 54.840 0.068 0.000 0.752 22 L CB -0.376 41.705 42.059 0.037 0.000 0.899 22 L HN 0.356 nan 8.230 nan 0.000 0.433 23 T N -3.156 111.396 114.554 -0.003 0.000 3.018 23 T HA 0.031 4.385 4.350 0.007 0.000 0.246 23 T C 0.993 175.449 174.700 -0.407 0.000 1.026 23 T CA 0.341 62.287 62.100 -0.258 0.000 1.081 23 T CB 0.068 68.677 68.868 -0.433 0.000 0.970 23 T HN 0.148 nan 8.240 nan 0.000 0.475 24 Y N -0.207 120.142 120.300 0.082 0.000 2.481 24 Y HA 0.426 4.980 4.550 0.007 0.000 0.247 24 Y C -0.070 175.885 175.900 0.093 0.000 1.151 24 Y CA -1.335 56.794 58.100 0.049 0.000 1.238 24 Y CB 0.387 38.870 38.460 0.039 0.000 1.179 24 Y HN 0.180 nan 8.280 nan 0.000 0.524 25 Y N 2.052 122.399 120.300 0.078 0.000 2.402 25 Y HA 0.450 5.004 4.550 0.007 0.000 0.332 25 Y C -0.162 175.757 175.900 0.032 0.000 0.960 25 Y CA -1.447 56.682 58.100 0.048 0.000 1.228 25 Y CB 0.794 39.278 38.460 0.040 0.000 1.120 25 Y HN 0.043 nan 8.280 nan 0.000 0.491 26 T N 5.230 119.563 114.554 -0.368 0.000 3.317 26 T HA 0.273 4.627 4.350 0.007 0.000 0.361 26 T C -2.469 172.070 174.700 -0.267 0.000 1.499 26 T CA -1.758 60.168 62.100 -0.291 0.000 1.529 26 T CB 1.068 69.857 68.868 -0.131 0.000 0.997 26 T HN 0.450 nan 8.240 nan 0.000 0.624 27 P HA 0.089 nan 4.420 nan 0.000 0.239 27 P C 0.221 177.486 177.300 -0.059 0.000 1.184 27 P CA 0.550 63.486 63.100 -0.273 0.000 0.760 27 P CB 0.236 31.735 31.700 -0.334 0.000 0.884 28 D N -1.765 118.610 120.400 -0.042 0.000 2.340 28 D HA 0.003 4.647 4.640 0.007 0.000 0.217 28 D C 0.229 176.555 176.300 0.043 0.000 1.081 28 D CA -0.260 53.741 54.000 0.002 0.000 0.842 28 D CB -0.334 40.460 40.800 -0.011 0.000 0.934 28 D HN 0.190 nan 8.370 nan 0.000 0.511 29 Y N 1.938 122.208 120.300 -0.050 0.000 2.465 29 Y HA 0.131 4.685 4.550 0.007 0.000 0.331 29 Y C -0.101 175.749 175.900 -0.084 0.000 1.102 29 Y CA -0.443 57.617 58.100 -0.067 0.000 1.358 29 Y CB 0.610 39.025 38.460 -0.075 0.000 1.213 29 Y HN -0.333 nan 8.280 nan 0.000 0.525 30 V N 8.643 128.160 119.914 -0.661 0.000 2.372 30 V HA 0.137 4.261 4.120 0.007 0.000 0.261 30 V C -0.011 175.455 176.094 -1.047 0.000 1.055 30 V CA -0.794 61.135 62.300 -0.618 0.000 0.930 30 V CB 0.030 31.635 31.823 -0.364 0.000 1.031 30 V HN 0.725 nan 8.190 nan 0.000 0.479 31 V N 4.271 123.701 119.914 -0.806 0.000 2.720 31 V HA 0.206 4.330 4.120 0.007 0.000 0.307 31 V C 0.609 176.490 176.094 -0.356 0.000 1.071 31 V CA -0.302 61.646 62.300 -0.587 0.000 1.199 31 V CB -0.182 31.403 31.823 -0.397 0.000 0.900 31 V HN 0.869 nan 8.190 nan 0.000 0.494 32 R N 2.947 123.323 120.500 -0.207 0.000 2.528 32 R HA 0.345 4.690 4.340 0.007 0.000 0.271 32 R C 0.269 176.530 176.300 -0.064 0.000 1.056 32 R CA -0.621 55.415 56.100 -0.108 0.000 1.117 32 R CB 0.496 30.774 30.300 -0.036 0.000 1.085 32 R HN 0.722 nan 8.270 nan 0.000 0.530 33 D N 0.669 121.043 120.400 -0.044 0.000 2.351 33 D HA -0.100 4.544 4.640 0.007 0.000 0.216 33 D C 1.383 177.676 176.300 -0.011 0.000 0.968 33 D CA 1.525 55.511 54.000 -0.024 0.000 0.899 33 D CB 0.113 40.906 40.800 -0.010 0.000 0.907 33 D HN 0.663 nan 8.370 nan 0.000 0.514 34 T N -3.134 111.422 114.554 0.003 0.000 3.023 34 T HA 0.067 4.422 4.350 0.007 0.000 0.253 34 T C 0.452 175.172 174.700 0.033 0.000 1.038 34 T CA -0.562 61.554 62.100 0.027 0.000 0.962 34 T CB 0.494 69.390 68.868 0.047 0.000 1.018 34 T HN -0.234 nan 8.240 nan 0.000 0.521 35 D N 1.760 122.175 120.400 0.025 0.000 2.382 35 D HA 0.353 4.998 4.640 0.007 0.000 0.245 35 D C -0.165 176.142 176.300 0.011 0.000 1.120 35 D CA -0.385 53.650 54.000 0.057 0.000 0.890 35 D CB 0.814 41.652 40.800 0.062 0.000 1.201 35 D HN 0.194 nan 8.370 nan 0.000 0.433 36 I N 1.838 122.445 120.570 0.061 0.000 2.395 36 I HA 0.146 4.320 4.170 0.007 0.000 0.289 36 I C 0.018 176.181 176.117 0.077 0.000 1.023 36 I CA -0.146 61.125 61.300 -0.049 0.000 1.350 36 I CB 0.589 38.442 38.000 -0.245 0.000 1.409 36 I HN 0.051 nan 8.210 nan 0.000 0.507 37 L N 6.133 127.268 121.223 -0.147 0.000 2.346 37 L HA 0.869 5.213 4.340 0.007 0.000 0.276 37 L C -0.190 176.540 176.870 -0.232 0.000 1.006 37 L CA -0.796 53.967 54.840 -0.128 0.000 0.817 37 L CB 1.599 43.468 42.059 -0.316 0.000 1.272 37 L HN 0.644 nan 8.230 nan 0.000 0.421 38 A N 2.186 125.080 122.820 0.123 0.000 2.350 38 A HA 0.890 5.214 4.320 0.007 0.000 0.324 38 A C -0.515 177.102 177.584 0.055 0.000 1.118 38 A CA -0.547 51.489 52.037 -0.001 0.000 0.783 38 A CB 1.687 20.685 19.000 -0.003 0.000 1.236 38 A HN 0.773 nan 8.150 nan 0.000 0.457 39 A N 1.942 124.677 122.820 -0.141 0.000 2.316 39 A HA 0.685 5.009 4.320 0.007 0.000 0.324 39 A C -1.073 176.161 177.584 -0.583 0.000 1.375 39 A CA -0.306 51.446 52.037 -0.474 0.000 0.882 39 A CB -0.299 18.292 19.000 -0.681 0.000 1.152 39 A HN 0.600 nan 8.150 nan 0.000 0.512 40 F N 1.278 121.039 119.950 -0.315 0.000 2.408 40 F HA 0.423 4.954 4.527 0.007 0.000 0.344 40 F C 1.138 176.800 175.800 -0.229 0.000 1.112 40 F CA -0.309 57.546 58.000 -0.241 0.000 1.096 40 F CB 1.450 40.324 39.000 -0.211 0.000 1.129 40 F HN 0.578 nan 8.300 nan 0.000 0.486 41 R N 5.170 125.667 120.500 -0.005 0.000 2.429 41 R HA 0.274 4.618 4.340 0.007 0.000 0.302 41 R C -0.466 175.863 176.300 0.048 0.000 1.268 41 R CA -0.232 55.876 56.100 0.013 0.000 1.090 41 R CB 0.158 30.463 30.300 0.008 0.000 1.102 41 R HN 0.781 nan 8.270 nan 0.000 0.522 42 M N 2.583 122.220 119.600 0.061 0.000 2.249 42 M HA 0.166 4.650 4.480 0.007 0.000 0.351 42 M C -0.708 175.653 176.300 0.103 0.000 1.180 42 M CA 0.461 55.782 55.300 0.034 0.000 1.127 42 M CB 1.534 34.137 32.600 0.006 0.000 1.546 42 M HN 0.353 nan 8.290 nan 0.000 0.461 43 T N 5.434 120.029 114.554 0.068 0.000 3.209 43 T HA 0.388 4.743 4.350 0.007 0.000 0.366 43 T C -2.628 172.109 174.700 0.062 0.000 1.293 43 T CA -0.994 61.163 62.100 0.095 0.000 1.417 43 T CB 0.580 69.492 68.868 0.074 0.000 1.013 43 T HN 0.409 nan 8.240 nan 0.000 0.572 44 P HA 0.155 nan 4.420 nan 0.000 0.272 44 P C 0.060 177.379 177.300 0.031 0.000 1.223 44 P CA -0.539 62.570 63.100 0.014 0.000 0.784 44 P CB 0.548 32.232 31.700 -0.027 0.000 0.923 45 Q N 2.546 122.359 119.800 0.021 0.000 2.349 45 Q HA 0.071 4.415 4.340 0.007 0.000 0.287 45 Q C -1.861 174.153 176.000 0.023 0.000 1.044 45 Q CA -1.209 54.608 55.803 0.022 0.000 0.918 45 Q CB -0.779 27.971 28.738 0.021 0.000 1.242 45 Q HN 0.368 nan 8.270 nan 0.000 0.405 46 P HA -0.104 nan 4.420 nan 0.000 0.260 46 P C 0.543 177.853 177.300 0.017 0.000 1.172 46 P CA 1.170 64.285 63.100 0.024 0.000 0.760 46 P CB 0.121 31.833 31.700 0.020 0.000 0.773 47 G N 1.729 110.539 108.800 0.016 0.000 2.157 47 G HA2 -0.202 3.762 3.960 0.007 0.000 0.248 47 G HA3 -0.202 3.762 3.960 0.007 0.000 0.248 47 G C -0.066 174.833 174.900 -0.001 0.000 0.979 47 G CA -0.186 44.919 45.100 0.008 0.000 0.650 47 G HN 0.539 nan 8.290 nan 0.000 0.529 48 V N 3.326 123.237 119.914 -0.006 0.000 2.348 48 V HA 0.409 4.534 4.120 0.007 0.000 0.270 48 V C -1.365 174.690 176.094 -0.065 0.000 1.037 48 V CA -1.539 60.747 62.300 -0.023 0.000 0.872 48 V CB 1.359 33.175 31.823 -0.013 0.000 1.002 48 V HN 0.231 nan 8.190 nan 0.000 0.464 49 P HA 0.108 nan 4.420 nan 0.000 0.264 49 P C -2.040 175.116 177.300 -0.240 0.000 1.193 49 P CA -1.157 61.858 63.100 -0.140 0.000 0.763 49 P CB 0.460 32.087 31.700 -0.122 0.000 0.810 50 P HA -0.242 nan 4.420 nan 0.000 0.217 50 P C 1.187 178.215 177.300 -0.453 0.000 1.158 50 P CA 1.749 64.494 63.100 -0.592 0.000 0.887 50 P CB 0.053 31.125 31.700 -1.046 0.000 0.792 51 E N -0.307 119.605 120.200 -0.480 0.000 2.085 51 E HA -0.212 4.142 4.350 0.007 0.000 0.194 51 E C 2.079 178.414 176.600 -0.442 0.000 0.994 51 E CA 1.460 57.432 56.400 -0.713 0.000 0.801 51 E CB -0.780 28.335 29.700 -0.975 0.000 0.743 51 E HN 0.366 nan 8.360 nan 0.000 0.453 52 E N -0.180 119.860 120.200 -0.265 0.000 2.158 52 E HA -0.093 4.261 4.350 0.007 0.000 0.191 52 E C 1.781 178.318 176.600 -0.105 0.000 0.982 52 E CA 0.852 57.189 56.400 -0.105 0.000 0.823 52 E CB -0.425 29.250 29.700 -0.042 0.000 0.766 52 E HN 0.300 nan 8.360 nan 0.000 0.468 53 C N -0.475 118.719 119.300 -0.176 0.000 2.457 53 C HA 0.199 4.663 4.460 0.007 0.000 0.278 53 C C 2.627 177.457 174.990 -0.267 0.000 1.309 53 C CA 1.100 59.995 59.018 -0.204 0.000 1.735 53 C CB -1.309 26.314 27.740 -0.195 0.000 1.992 53 C HN 0.643 nan 8.230 nan 0.000 0.493 54 G N 0.068 108.726 108.800 -0.236 0.000 2.418 54 G HA2 -0.048 3.916 3.960 0.007 0.000 0.217 54 G HA3 -0.048 3.916 3.960 0.007 0.000 0.217 54 G C 1.910 176.714 174.900 -0.159 0.000 1.158 54 G CA 1.057 46.044 45.100 -0.188 0.000 0.771 54 G HN 0.685 nan 8.290 nan 0.000 0.545 55 A N 0.948 123.712 122.820 -0.094 0.000 1.968 55 A HA 0.423 4.747 4.320 0.007 0.000 0.217 55 A C 2.779 180.193 177.584 -0.284 0.000 1.169 55 A CA 1.841 53.872 52.037 -0.010 0.000 0.638 55 A CB -0.629 18.483 19.000 0.188 0.000 0.812 55 A HN 0.690 nan 8.150 nan 0.000 0.446 56 A N -0.256 122.277 122.820 -0.477 0.000 1.865 56 A HA -0.070 4.254 4.320 0.007 0.000 0.217 56 A C 2.224 179.214 177.584 -0.990 0.000 1.191 56 A CA 1.921 53.303 52.037 -1.091 0.000 0.623 56 A CB -1.130 17.365 19.000 -0.841 0.000 0.826 56 A HN 0.385 nan 8.150 nan 0.000 0.444 57 V N -0.127 119.345 119.914 -0.737 0.000 2.252 57 V HA -0.320 3.804 4.120 0.007 0.000 0.249 57 V C 3.072 178.869 176.094 -0.496 0.000 1.056 57 V CA 2.270 64.158 62.300 -0.688 0.000 1.022 57 V CB -1.246 30.127 31.823 -0.751 0.000 0.641 57 V HN 0.649 nan 8.190 nan 0.000 0.445 58 A N -0.604 121.994 122.820 -0.371 0.000 1.972 58 A HA -0.069 4.255 4.320 0.007 0.000 0.219 58 A C 2.333 179.731 177.584 -0.310 0.000 1.169 58 A CA 2.088 53.990 52.037 -0.226 0.000 0.635 58 A CB -0.586 18.349 19.000 -0.108 0.000 0.810 58 A HN 0.601 nan 8.150 nan 0.000 0.446 59 A N -0.690 121.736 122.820 -0.656 0.000 1.874 59 A HA -0.014 4.310 4.320 0.007 0.000 0.214 59 A C 1.791 179.030 177.584 -0.576 0.000 1.189 59 A CA 1.192 52.553 52.037 -1.126 0.000 0.615 59 A CB -0.228 17.853 19.000 -1.532 0.000 0.830 59 A HN 0.410 nan 8.150 nan 0.000 0.443 60 E N 0.483 120.373 120.200 -0.515 0.000 2.489 60 E HA -0.005 4.349 4.350 0.007 0.000 0.193 60 E C 1.014 177.537 176.600 -0.128 0.000 1.057 60 E CA 0.779 57.016 56.400 -0.272 0.000 0.866 60 E CB 0.040 29.541 29.700 -0.332 0.000 0.916 60 E HN 0.672 nan 8.360 nan 0.000 0.500 61 S N -1.004 114.634 115.700 -0.103 0.000 2.593 61 S HA 0.156 4.630 4.470 0.007 0.000 0.236 61 S C 1.223 175.887 174.600 0.108 0.000 0.991 61 S CA 0.203 58.431 58.200 0.046 0.000 0.963 61 S CB 0.334 63.626 63.200 0.153 0.000 0.865 61 S HN 0.129 nan 8.310 nan 0.000 0.488 62 S N 1.368 117.092 115.700 0.040 0.000 4.640 62 S HA 0.171 4.645 4.470 0.007 0.000 0.157 62 S C 1.282 175.892 174.600 0.017 0.000 0.963 62 S CA 0.595 58.836 58.200 0.068 0.000 1.235 62 S CB -0.228 63.073 63.200 0.168 0.000 1.848 62 S HN 0.530 nan 8.310 nan 0.000 0.751 63 T N -0.789 113.790 114.554 0.042 0.000 2.975 63 T HA 0.481 4.835 4.350 0.007 0.000 0.261 63 T C 0.761 175.499 174.700 0.064 0.000 0.984 63 T CA 0.390 62.532 62.100 0.071 0.000 0.911 63 T CB 0.210 69.181 68.868 0.172 0.000 1.127 63 T HN 0.766 nan 8.240 nan 0.000 0.514 64 G N 0.502 109.280 108.800 -0.037 0.000 2.371 64 G HA2 0.543 4.507 3.960 0.007 0.000 0.326 64 G HA3 0.543 4.507 3.960 0.007 0.000 0.326 64 G C -0.768 174.170 174.900 0.063 0.000 1.127 64 G CA -0.283 44.816 45.100 -0.001 0.000 0.885 64 G HN 0.226 nan 8.290 nan 0.000 0.477 65 T N 0.288 114.919 114.554 0.129 0.000 2.804 65 T HA 0.432 4.786 4.350 0.007 0.000 0.272 65 T C 1.133 175.983 174.700 0.251 0.000 0.986 65 T CA -0.641 61.575 62.100 0.194 0.000 0.999 65 T CB 0.750 69.675 68.868 0.096 0.000 1.307 65 T HN 0.652 nan 8.240 nan 0.000 0.586 66 W N 0.565 121.981 121.300 0.193 0.000 2.518 66 W HA 0.213 4.877 4.660 0.007 0.000 0.273 66 W C 0.528 177.041 176.519 -0.011 0.000 1.247 66 W CA 0.674 58.099 57.345 0.134 0.000 1.288 66 W CB -1.119 28.426 29.460 0.142 0.000 1.107 66 W HN 0.563 nan 8.180 nan 0.000 0.586 67 T N 1.110 115.158 114.554 -0.843 0.000 2.930 67 T HA 0.389 4.743 4.350 0.007 0.000 0.290 67 T C -0.326 174.140 174.700 -0.389 0.000 1.052 67 T CA -0.317 61.348 62.100 -0.725 0.000 1.017 67 T CB 1.906 70.012 68.868 -1.270 0.000 1.137 67 T HN -0.171 nan 8.240 nan 0.000 0.511 68 T N 2.539 116.982 114.554 -0.184 0.000 2.870 68 T HA 0.465 4.819 4.350 0.007 0.000 0.300 68 T C 0.159 174.916 174.700 0.096 0.000 0.989 68 T CA -0.422 61.680 62.100 0.003 0.000 1.139 68 T CB 0.337 69.258 68.868 0.089 0.000 0.920 68 T HN 0.715 nan 8.240 nan 0.000 0.537 69 V N 2.917 122.844 119.914 0.022 0.000 2.581 69 V HA 0.495 4.620 4.120 0.007 0.000 0.303 69 V C 1.099 177.023 176.094 -0.285 0.000 1.041 69 V CA -1.146 61.076 62.300 -0.129 0.000 0.907 69 V CB 1.338 33.007 31.823 -0.258 0.000 0.994 69 V HN 1.057 nan 8.190 nan 0.000 0.442 70 W N 2.460 123.294 121.300 -0.777 0.000 2.519 70 W HA -0.065 4.600 4.660 0.007 0.000 0.266 70 W C 1.332 177.589 176.519 -0.437 0.000 1.253 70 W CA 1.228 57.921 57.345 -1.086 0.000 1.274 70 W CB -1.566 26.927 29.460 -1.611 0.000 1.114 70 W HN 0.742 nan 8.180 nan 0.000 0.596 71 T N -1.113 112.876 114.554 -0.942 0.000 3.035 71 T HA -0.173 4.181 4.350 0.007 0.000 0.268 71 T C 1.070 175.569 174.700 -0.335 0.000 1.109 71 T CA 1.402 62.976 62.100 -0.876 0.000 1.119 71 T CB -0.576 67.659 68.868 -1.056 0.000 0.900 71 T HN -0.117 nan 8.240 nan 0.000 0.503 72 D N 2.102 122.369 120.400 -0.222 0.000 2.172 72 D HA -0.070 4.574 4.640 0.007 0.000 0.196 72 D C 2.299 178.585 176.300 -0.022 0.000 0.999 72 D CA 1.489 55.441 54.000 -0.081 0.000 0.856 72 D CB -0.857 39.928 40.800 -0.024 0.000 0.934 72 D HN 0.600 nan 8.370 nan 0.000 0.453 73 G N -0.109 108.695 108.800 0.007 0.000 2.448 73 G HA2 -0.129 3.835 3.960 0.007 0.000 0.218 73 G HA3 -0.129 3.835 3.960 0.007 0.000 0.218 73 G C 1.634 176.563 174.900 0.048 0.000 1.135 73 G CA 0.020 45.152 45.100 0.053 0.000 0.784 73 G HN 0.280 nan 8.290 nan 0.000 0.543 74 L N -0.059 121.181 121.223 0.027 0.000 2.291 74 L HA 0.125 4.469 4.340 0.007 0.000 0.214 74 L C 1.823 178.707 176.870 0.023 0.000 1.120 74 L CA 0.582 55.441 54.840 0.031 0.000 0.799 74 L CB -0.112 41.952 42.059 0.008 0.000 0.925 74 L HN 0.229 nan 8.230 nan 0.000 0.446 75 T N -2.403 112.164 114.554 0.022 0.000 2.804 75 T HA 0.268 4.622 4.350 0.007 0.000 0.272 75 T C -0.176 174.579 174.700 0.092 0.000 0.986 75 T CA -0.500 61.644 62.100 0.073 0.000 0.999 75 T CB 1.869 70.776 68.868 0.065 0.000 1.307 75 T HN -0.104 nan 8.240 nan 0.000 0.586 76 S N 1.876 117.666 115.700 0.151 0.000 2.516 76 S HA 0.306 4.780 4.470 0.007 0.000 0.268 76 S C 1.086 175.727 174.600 0.069 0.000 1.251 76 S CA -0.725 57.511 58.200 0.060 0.000 1.153 76 S CB -0.080 63.108 63.200 -0.020 0.000 1.009 76 S HN 0.586 nan 8.310 nan 0.000 0.479 77 L N 4.072 125.330 121.223 0.058 0.000 2.089 77 L HA -0.097 4.247 4.340 0.007 0.000 0.213 77 L C 1.778 178.626 176.870 -0.037 0.000 1.079 77 L CA 1.986 56.851 54.840 0.041 0.000 0.758 77 L CB -0.655 41.395 42.059 -0.014 0.000 0.891 77 L HN 0.587 nan 8.230 nan 0.000 0.433 78 D N -0.973 119.379 120.400 -0.080 0.000 2.106 78 D HA -0.257 4.387 4.640 0.007 0.000 0.191 78 D C 2.330 178.533 176.300 -0.161 0.000 0.997 78 D CA 1.476 55.405 54.000 -0.119 0.000 0.834 78 D CB -0.152 40.591 40.800 -0.095 0.000 0.956 78 D HN 0.293 nan 8.370 nan 0.000 0.448 79 R N -0.836 119.521 120.500 -0.239 0.000 2.091 79 R HA -0.179 4.166 4.340 0.007 0.000 0.238 79 R C 1.615 177.633 176.300 -0.470 0.000 1.136 79 R CA 1.382 57.217 56.100 -0.440 0.000 0.959 79 R CB -0.122 29.726 30.300 -0.753 0.000 0.856 79 R HN 0.275 nan 8.270 nan 0.000 0.437 80 Y N 0.165 120.441 120.300 -0.040 0.000 2.462 80 Y HA 0.156 4.710 4.550 0.006 0.000 0.253 80 Y C 0.069 175.957 175.900 -0.021 0.000 1.095 80 Y CA -0.230 57.850 58.100 -0.034 0.000 1.283 80 Y CB 0.216 38.655 38.460 -0.034 0.000 1.138 80 Y HN -0.013 nan 8.280 nan 0.000 0.522 81 K N 0.928 121.377 120.400 0.083 0.000 2.350 81 K HA 0.401 4.725 4.320 0.007 0.000 0.279 81 K C 0.643 177.273 176.600 0.049 0.000 1.027 81 K CA -0.133 56.222 56.287 0.113 0.000 0.969 81 K CB 0.723 33.234 32.500 0.018 0.000 0.954 81 K HN 0.113 nan 8.250 nan 0.000 0.474 82 G N 2.818 111.689 108.800 0.119 0.000 2.432 82 G HA2 0.125 4.089 3.960 0.007 0.000 0.239 82 G HA3 0.125 4.089 3.960 0.007 0.000 0.239 82 G C -0.733 174.146 174.900 -0.035 0.000 1.291 82 G CA -0.775 44.290 45.100 -0.059 0.000 0.863 82 G HN 0.655 nan 8.290 nan 0.000 0.560 83 R N 0.848 121.240 120.500 -0.181 0.000 2.502 83 R HA 0.281 4.625 4.340 0.007 0.000 0.300 83 R C -0.903 175.423 176.300 0.043 0.000 0.984 83 R CA -0.659 55.377 56.100 -0.107 0.000 0.882 83 R CB 1.742 31.826 30.300 -0.359 0.000 1.180 83 R HN 0.521 nan 8.270 nan 0.000 0.444 84 C N 4.619 123.978 119.300 0.098 0.000 2.566 84 C HA 0.215 4.679 4.460 0.007 0.000 0.393 84 C C 0.715 175.801 174.990 0.160 0.000 1.309 84 C CA -0.224 58.892 59.018 0.163 0.000 1.801 84 C CB -1.002 26.862 27.740 0.206 0.000 2.493 84 C HN 0.992 nan 8.230 nan 0.000 0.575 85 Y N 2.174 122.529 120.300 0.091 0.000 2.626 85 Y HA 0.542 5.097 4.550 0.007 0.000 0.248 85 Y C -0.024 175.908 175.900 0.052 0.000 1.147 85 Y CA -0.657 57.463 58.100 0.034 0.000 1.219 85 Y CB 0.032 38.582 38.460 0.151 0.000 1.279 85 Y HN 0.564 nan 8.280 nan 0.000 0.541 86 D N 1.033 121.294 120.400 -0.231 0.000 2.721 86 D HA 0.336 4.981 4.640 0.007 0.000 0.221 86 D C -1.706 174.642 176.300 0.079 0.000 1.208 86 D CA -0.223 53.689 54.000 -0.147 0.000 0.755 86 D CB 1.914 42.443 40.800 -0.450 0.000 1.732 86 D HN 0.228 nan 8.370 nan 0.000 0.490 87 I N 2.410 123.068 120.570 0.147 0.000 2.468 87 I HA 0.262 4.436 4.170 0.007 0.000 0.285 87 I C -0.084 176.160 176.117 0.210 0.000 1.039 87 I CA -0.638 60.788 61.300 0.210 0.000 1.074 87 I CB 2.062 40.152 38.000 0.149 0.000 1.228 87 I HN 0.095 nan 8.210 nan 0.000 0.436 88 E N 7.150 127.506 120.200 0.261 0.000 2.231 88 E HA 0.407 4.762 4.350 0.007 0.000 0.277 88 E C -2.451 174.273 176.600 0.207 0.000 0.999 88 E CA -1.760 54.761 56.400 0.202 0.000 0.827 88 E CB 1.452 31.274 29.700 0.203 0.000 1.101 88 E HN 0.267 nan 8.360 nan 0.000 0.393 89 P HA 0.094 nan 4.420 nan 0.000 0.281 89 P C -0.866 176.388 177.300 -0.077 0.000 1.249 89 P CA -0.514 62.543 63.100 -0.070 0.000 0.810 89 P CB 0.732 32.381 31.700 -0.084 0.000 1.008 90 V N 3.837 123.653 119.914 -0.163 0.000 2.406 90 V HA 0.242 4.366 4.120 0.007 0.000 0.272 90 V C -1.862 174.184 176.094 -0.079 0.000 1.043 90 V CA -1.772 60.480 62.300 -0.080 0.000 0.915 90 V CB 0.509 32.295 31.823 -0.062 0.000 0.988 90 V HN 0.581 nan 8.190 nan 0.000 0.466 91 P HA 0.134 nan 4.420 nan 0.000 0.264 91 P C 0.862 178.142 177.300 -0.033 0.000 1.193 91 P CA 0.997 64.076 63.100 -0.035 0.000 0.763 91 P CB 0.769 32.457 31.700 -0.021 0.000 0.810 92 G N 1.319 110.098 108.800 -0.033 0.000 2.143 92 G HA2 -0.180 3.784 3.960 0.007 0.000 0.248 92 G HA3 -0.180 3.784 3.960 0.007 0.000 0.248 92 G C -0.190 174.690 174.900 -0.032 0.000 0.991 92 G CA -0.187 44.898 45.100 -0.025 0.000 0.689 92 G HN 0.589 nan 8.290 nan 0.000 0.522 93 E N 0.057 120.222 120.200 -0.057 0.000 2.260 93 E HA 0.251 4.605 4.350 0.007 0.000 0.266 93 E C 0.280 176.815 176.600 -0.108 0.000 0.887 93 E CA -0.642 55.715 56.400 -0.073 0.000 0.777 93 E CB 1.240 30.891 29.700 -0.081 0.000 1.205 93 E HN 0.195 nan 8.360 nan 0.000 0.414 94 D N 1.244 121.600 120.400 -0.073 0.000 2.084 94 D HA -0.131 4.513 4.640 0.007 0.000 0.196 94 D C 0.586 176.830 176.300 -0.093 0.000 0.985 94 D CA 1.053 55.014 54.000 -0.065 0.000 0.826 94 D CB 0.358 41.144 40.800 -0.024 0.000 0.978 94 D HN 0.178 nan 8.370 nan 0.000 0.456 95 N N 0.340 119.003 118.700 -0.061 0.000 2.735 95 N HA 0.095 4.839 4.740 0.007 0.000 0.312 95 N C -1.495 174.017 175.510 0.004 0.000 1.843 95 N CA -0.045 53.009 53.050 0.007 0.000 0.945 95 N CB 0.319 38.845 38.487 0.066 0.000 1.299 95 N HN 0.037 nan 8.380 nan 0.000 0.489 96 Q N 1.014 120.692 119.800 -0.204 0.000 2.284 96 Q HA 0.342 4.686 4.340 0.007 0.000 0.269 96 Q C -1.696 174.103 176.000 -0.335 0.000 1.026 96 Q CA -0.619 55.123 55.803 -0.102 0.000 0.831 96 Q CB 1.499 30.203 28.738 -0.056 0.000 1.322 96 Q HN 0.226 nan 8.270 nan 0.000 0.419 97 Y N 1.622 121.927 120.300 0.009 0.000 2.576 97 Y HA 0.509 5.063 4.550 0.007 0.000 0.346 97 Y C -0.238 175.670 175.900 0.014 0.000 1.018 97 Y CA -1.157 56.954 58.100 0.018 0.000 1.050 97 Y CB 1.388 39.854 38.460 0.010 0.000 1.280 97 Y HN 0.441 nan 8.280 nan 0.000 0.474 98 I N 2.494 123.180 120.570 0.193 0.000 2.297 98 I HA 0.448 4.622 4.170 0.007 0.000 0.291 98 I C 0.149 176.319 176.117 0.087 0.000 1.033 98 I CA -0.719 60.624 61.300 0.071 0.000 1.253 98 I CB 0.324 38.359 38.000 0.058 0.000 1.396 98 I HN 0.699 nan 8.210 nan 0.000 0.476 99 A N 7.265 130.097 122.820 0.021 0.000 2.309 99 A HA 0.621 4.945 4.320 0.007 0.000 0.298 99 A C -1.221 176.344 177.584 -0.031 0.000 1.165 99 A CA -0.291 51.782 52.037 0.059 0.000 0.821 99 A CB 0.339 19.354 19.000 0.024 0.000 1.102 99 A HN 0.522 nan 8.150 nan 0.000 0.500 100 Y N 1.473 121.733 120.300 -0.066 0.000 2.331 100 Y HA 0.466 5.020 4.550 0.006 0.000 0.338 100 Y C 0.006 175.877 175.900 -0.049 0.000 0.976 100 Y CA -0.507 57.514 58.100 -0.133 0.000 1.137 100 Y CB 1.790 39.889 38.460 -0.602 0.000 1.172 100 Y HN 0.389 nan 8.280 nan 0.000 0.478 101 V N 3.133 123.256 119.914 0.347 0.000 2.459 101 V HA 0.812 4.936 4.120 0.007 0.000 0.295 101 V C -0.163 176.058 176.094 0.211 0.000 1.029 101 V CA -1.054 61.377 62.300 0.220 0.000 0.874 101 V CB 1.472 33.317 31.823 0.036 0.000 0.985 101 V HN 0.839 nan 8.190 nan 0.000 0.438 102 A N 4.385 127.243 122.820 0.064 0.000 2.303 102 A HA 0.869 5.194 4.320 0.007 0.000 0.320 102 A C -1.191 176.231 177.584 -0.270 0.000 1.192 102 A CA -0.376 51.639 52.037 -0.038 0.000 0.821 102 A CB 0.530 19.503 19.000 -0.045 0.000 1.188 102 A HN 0.729 nan 8.150 nan 0.000 0.492 106 D N 1.866 122.347 120.400 0.136 0.000 2.357 106 D HA -0.089 4.556 4.640 0.007 0.000 0.216 106 D C 1.999 178.317 176.300 0.030 0.000 0.973 106 D CA 1.168 55.248 54.000 0.133 0.000 0.912 106 D CB 0.005 40.951 40.800 0.243 0.000 0.900 106 D HN 0.422 nan 8.370 nan 0.000 0.501 107 L N -0.907 120.226 121.223 -0.150 0.000 2.313 107 L HA 0.015 4.359 4.340 0.007 0.000 0.214 107 L C 0.180 176.685 176.870 -0.608 0.000 1.119 107 L CA 0.393 54.935 54.840 -0.497 0.000 0.809 107 L CB -0.070 41.468 42.059 -0.867 0.000 0.933 107 L HN -0.073 nan 8.230 nan 0.000 0.449 108 F N -0.421 119.499 119.950 -0.049 0.000 2.492 108 F HA 0.306 4.837 4.527 0.007 0.000 0.327 108 F C 0.651 176.491 175.800 0.066 0.000 1.079 108 F CA -1.156 56.816 58.000 -0.048 0.000 0.967 108 F CB 0.985 39.812 39.000 -0.289 0.000 1.169 108 F HN -0.193 nan 8.300 nan 0.000 0.472 109 E N 1.645 122.017 120.200 0.287 0.000 2.290 109 E HA 0.108 4.463 4.350 0.007 0.000 0.277 109 E C -0.728 176.010 176.600 0.229 0.000 1.035 109 E CA -0.553 55.960 56.400 0.188 0.000 0.873 109 E CB 0.551 30.311 29.700 0.100 0.000 1.029 109 E HN 0.508 nan 8.360 nan 0.000 0.419 110 E N 2.303 122.574 120.200 0.118 0.000 2.529 110 E HA 0.084 4.438 4.350 0.007 0.000 0.259 110 E C 0.971 177.331 176.600 -0.401 0.000 0.966 110 E CA 1.436 57.793 56.400 -0.071 0.000 0.937 110 E CB 0.355 30.012 29.700 -0.071 0.000 0.923 110 E HN 0.820 nan 8.360 nan 0.000 0.468 111 G N 2.577 110.707 108.800 -1.117 0.000 2.189 111 G HA2 -0.350 3.614 3.960 0.007 0.000 0.267 111 G HA3 -0.350 3.614 3.960 0.007 0.000 0.267 111 G C 0.468 174.836 174.900 -0.887 0.000 0.975 111 G CA 0.514 44.690 45.100 -1.540 0.000 0.644 111 G HN 0.578 nan 8.290 nan 0.000 0.537 112 S N -0.022 115.463 115.700 -0.359 0.000 2.512 112 S HA 0.528 5.002 4.470 0.007 0.000 0.291 112 S C 1.683 176.418 174.600 0.226 0.000 1.151 112 S CA 0.163 58.377 58.200 0.022 0.000 1.120 112 S CB 0.995 64.221 63.200 0.043 0.000 1.029 112 S HN 0.586 nan 8.310 nan 0.000 0.485 113 V N 4.870 124.918 119.914 0.222 0.000 2.324 113 V HA -0.190 3.934 4.120 0.007 0.000 0.250 113 V C 2.606 178.556 176.094 -0.241 0.000 1.060 113 V CA 2.651 64.880 62.300 -0.119 0.000 1.042 113 V CB -1.162 30.319 31.823 -0.570 0.000 0.650 113 V HN 0.827 nan 8.190 nan 0.000 0.450 114 T N -0.005 114.467 114.554 -0.138 0.000 2.665 114 T HA -0.272 4.082 4.350 0.007 0.000 0.268 114 T C 1.908 176.661 174.700 0.088 0.000 1.035 114 T CA 1.980 64.072 62.100 -0.013 0.000 1.151 114 T CB -0.511 68.397 68.868 0.067 0.000 0.862 114 T HN 0.600 nan 8.240 nan 0.000 0.438 115 N N 0.581 119.356 118.700 0.126 0.000 2.142 115 N HA -0.075 4.669 4.740 0.007 0.000 0.186 115 N C 2.113 177.778 175.510 0.258 0.000 1.023 115 N CA 1.157 54.312 53.050 0.174 0.000 0.852 115 N CB -0.226 38.370 38.487 0.181 0.000 0.998 115 N HN 0.415 nan 8.380 nan 0.000 0.424 116 M N -0.157 119.627 119.600 0.307 0.000 2.065 116 M HA -0.196 4.288 4.480 0.007 0.000 0.259 116 M C 1.597 178.070 176.300 0.288 0.000 1.069 116 M CA 1.700 57.184 55.300 0.305 0.000 1.110 116 M CB -0.249 32.449 32.600 0.163 0.000 1.328 116 M HN 0.012 nan 8.290 nan 0.000 0.405 117 F N 0.702 120.636 119.950 -0.027 0.000 2.171 117 F HA -0.169 4.362 4.527 0.006 0.000 0.300 117 F C 2.541 178.357 175.800 0.026 0.000 1.090 117 F CA 1.799 59.785 58.000 -0.024 0.000 1.293 117 F CB -1.395 37.579 39.000 -0.043 0.000 1.013 117 F HN 0.223 nan 8.300 nan 0.000 0.486 118 T N -1.055 113.643 114.554 0.241 0.000 2.684 118 T HA -0.202 4.152 4.350 0.007 0.000 0.267 118 T C 2.367 177.129 174.700 0.104 0.000 1.036 118 T CA 1.809 63.998 62.100 0.148 0.000 1.148 118 T CB -0.480 68.460 68.868 0.120 0.000 0.863 118 T HN 0.169 nan 8.240 nan 0.000 0.436 119 S N 0.684 116.440 115.700 0.093 0.000 2.335 119 S HA 0.060 4.534 4.470 0.007 0.000 0.216 119 S C 2.073 176.688 174.600 0.025 0.000 1.032 119 S CA 0.890 59.105 58.200 0.024 0.000 1.000 119 S CB -0.368 62.799 63.200 -0.056 0.000 0.928 119 S HN 0.368 nan 8.310 nan 0.000 0.434 120 I N 1.349 121.917 120.570 -0.004 0.000 2.315 120 I HA -0.089 4.085 4.170 0.007 0.000 0.248 120 I C 1.443 177.693 176.117 0.221 0.000 1.117 120 I CA 1.016 62.325 61.300 0.014 0.000 1.404 120 I CB 0.001 37.919 38.000 -0.137 0.000 1.071 120 I HN 0.254 nan 8.210 nan 0.000 0.419 121 V N -2.836 117.146 119.914 0.114 0.000 2.988 121 V HA 0.494 4.618 4.120 0.007 0.000 0.356 121 V C 1.312 177.463 176.094 0.097 0.000 1.380 121 V CA 0.186 62.577 62.300 0.153 0.000 1.184 121 V CB -0.340 31.333 31.823 -0.250 0.000 1.204 121 V HN 0.214 nan 8.190 nan 0.000 0.530 122 G N 1.467 110.351 108.800 0.141 0.000 2.425 122 G HA2 -0.070 3.894 3.960 0.007 0.000 0.213 122 G HA3 -0.070 3.894 3.960 0.007 0.000 0.213 122 G C 1.204 176.191 174.900 0.146 0.000 1.201 122 G CA 1.144 46.314 45.100 0.117 0.000 0.799 122 G HN 0.516 nan 8.290 nan 0.000 0.534 123 N N -0.529 118.284 118.700 0.188 0.000 2.557 123 N HA -0.006 4.738 4.740 0.007 0.000 0.217 123 N C 2.452 178.157 175.510 0.325 0.000 1.062 123 N CA 1.050 54.233 53.050 0.222 0.000 0.863 123 N CB -0.010 38.602 38.487 0.209 0.000 1.390 123 N HN 0.200 nan 8.380 nan 0.000 0.445 124 V N -0.230 119.842 119.914 0.264 0.000 2.370 124 V HA -0.224 3.900 4.120 0.007 0.000 0.252 124 V C 1.784 177.985 176.094 0.180 0.000 1.068 124 V CA 1.582 63.947 62.300 0.107 0.000 1.061 124 V CB -1.387 30.286 31.823 -0.250 0.000 0.656 124 V HN -0.005 nan 8.190 nan 0.000 0.455 125 F N 2.459 122.471 119.950 0.102 0.000 2.373 125 F HA 0.168 4.699 4.527 0.007 0.000 0.300 125 F C 2.287 178.220 175.800 0.221 0.000 1.080 125 F CA 1.318 59.416 58.000 0.164 0.000 1.417 125 F CB -0.842 38.237 39.000 0.131 0.000 1.070 125 F HN 0.372 nan 8.300 nan 0.000 0.546 126 G N -1.853 107.162 108.800 0.358 0.000 3.393 126 G HA2 0.075 4.039 3.960 0.007 0.000 0.255 126 G HA3 0.075 4.039 3.960 0.007 0.000 0.255 126 G C 0.015 174.992 174.900 0.128 0.000 1.097 126 G CA -0.251 44.975 45.100 0.210 0.000 0.780 126 G HN 0.020 nan 8.290 nan 0.000 0.540 127 F N 1.222 121.183 119.950 0.017 0.000 2.538 127 F HA 0.239 4.770 4.527 0.007 0.000 0.371 127 F C 1.739 177.528 175.800 -0.018 0.000 1.087 127 F CA 0.039 58.028 58.000 -0.019 0.000 1.250 127 F CB 1.235 40.197 39.000 -0.064 0.000 1.110 127 F HN -0.050 nan 8.300 nan 0.000 0.570 128 K N 2.795 123.176 120.400 -0.032 0.000 2.063 128 K HA -0.177 4.147 4.320 0.007 0.000 0.208 128 K C 1.964 178.601 176.600 0.062 0.000 1.048 128 K CA 1.364 57.645 56.287 -0.009 0.000 0.928 128 K CB -0.190 32.270 32.500 -0.067 0.000 0.713 128 K HN 0.735 nan 8.250 nan 0.000 0.442 129 A N 0.925 123.835 122.820 0.149 0.000 2.259 129 A HA -0.026 4.298 4.320 0.007 0.000 0.212 129 A C 0.416 178.045 177.584 0.074 0.000 1.178 129 A CA 0.781 52.898 52.037 0.133 0.000 0.734 129 A CB -0.698 18.423 19.000 0.202 0.000 0.774 129 A HN 0.258 nan 8.150 nan 0.000 0.481 130 L N -6.808 114.460 121.223 0.075 0.000 2.393 130 L HA 0.648 4.992 4.340 0.007 0.000 0.260 130 L C 0.595 177.484 176.870 0.032 0.000 1.002 130 L CA -0.856 54.002 54.840 0.030 0.000 0.818 130 L CB 1.231 43.282 42.059 -0.014 0.000 1.369 130 L HN -0.078 nan 8.230 nan 0.000 0.412 131 R N 0.857 121.371 120.500 0.024 0.000 2.080 131 R HA 0.591 4.935 4.340 0.007 0.000 0.222 131 R C 0.031 176.336 176.300 0.008 0.000 1.107 131 R CA 1.052 57.160 56.100 0.013 0.000 0.980 131 R CB 0.304 30.614 30.300 0.018 0.000 0.879 131 R HN 0.894 nan 8.270 nan 0.000 0.439 132 A N 0.420 123.274 122.820 0.055 0.000 2.594 132 A HA 0.590 4.914 4.320 0.007 0.000 0.295 132 A C -1.950 175.736 177.584 0.170 0.000 1.071 132 A CA -0.614 51.521 52.037 0.163 0.000 0.685 132 A CB 1.777 20.863 19.000 0.144 0.000 1.285 132 A HN 0.070 nan 8.150 nan 0.000 0.405 133 L N 0.702 122.105 121.223 0.300 0.000 2.445 133 L HA 0.791 5.136 4.340 0.007 0.000 0.262 133 L C -0.686 176.159 176.870 -0.042 0.000 0.974 133 L CA -0.186 54.591 54.840 -0.104 0.000 0.822 133 L CB 1.992 43.665 42.059 -0.643 0.000 1.339 133 L HN 0.796 nan 8.230 nan 0.000 0.409 134 R N 3.735 124.258 120.500 0.038 0.000 2.538 134 R HA 0.504 4.848 4.340 0.007 0.000 0.292 134 R C -1.834 174.540 176.300 0.123 0.000 1.008 134 R CA -0.899 55.296 56.100 0.158 0.000 0.896 134 R CB 1.853 32.221 30.300 0.114 0.000 1.187 134 R HN 0.662 nan 8.270 nan 0.000 0.440 135 L N 4.434 125.763 121.223 0.176 0.000 2.278 135 L HA 0.218 4.562 4.340 0.007 0.000 0.287 135 L C 0.897 177.672 176.870 -0.158 0.000 1.072 135 L CA 0.602 55.346 54.840 -0.161 0.000 0.819 135 L CB 0.951 42.897 42.059 -0.187 0.000 1.176 135 L HN 0.651 nan 8.230 nan 0.000 0.435 136 E N 2.212 122.222 120.200 -0.317 0.000 2.166 136 E HA 0.112 4.466 4.350 0.007 0.000 0.192 136 E C -0.276 176.173 176.600 -0.251 0.000 0.967 136 E CA 0.443 56.645 56.400 -0.330 0.000 0.840 136 E CB 0.499 29.769 29.700 -0.718 0.000 0.795 136 E HN 0.667 nan 8.360 nan 0.000 0.470 137 D N -1.048 119.201 120.400 -0.252 0.000 2.623 137 D HA 0.420 5.064 4.640 0.007 0.000 0.241 137 D C -1.493 174.859 176.300 0.086 0.000 1.241 137 D CA -0.463 53.559 54.000 0.036 0.000 0.788 137 D CB 1.521 42.462 40.800 0.235 0.000 1.413 137 D HN -0.155 nan 8.370 nan 0.000 0.429 138 L N 1.189 122.434 121.223 0.037 0.000 2.401 138 L HA 0.524 4.868 4.340 0.007 0.000 0.266 138 L C -0.329 176.326 176.870 -0.358 0.000 0.991 138 L CA -0.906 53.804 54.840 -0.217 0.000 0.818 138 L CB 2.273 44.210 42.059 -0.204 0.000 1.321 138 L HN 0.172 nan 8.230 nan 0.000 0.413 139 R N 4.047 124.122 120.500 -0.709 0.000 2.233 139 R HA 0.359 4.703 4.340 0.007 0.000 0.334 139 R C -0.951 175.114 176.300 -0.391 0.000 1.037 139 R CA -0.696 55.055 56.100 -0.582 0.000 0.920 139 R CB 0.392 30.220 30.300 -0.786 0.000 1.137 139 R HN 0.412 nan 8.270 nan 0.000 0.492 140 I N 7.574 127.922 120.570 -0.370 0.000 2.308 140 I HA 0.228 4.403 4.170 0.007 0.000 0.293 140 I C -1.909 174.057 176.117 -0.253 0.000 1.078 140 I CA -2.874 58.250 61.300 -0.293 0.000 1.292 140 I CB 0.691 38.483 38.000 -0.347 0.000 1.423 140 I HN 0.226 nan 8.210 nan 0.000 0.493 141 P HA 0.230 nan 4.420 nan 0.000 0.275 141 P C -2.256 175.034 177.300 -0.017 0.000 1.228 141 P CA -1.527 61.527 63.100 -0.077 0.000 0.786 141 P CB 0.545 32.231 31.700 -0.023 0.000 0.927 142 P HA -0.214 nan 4.420 nan 0.000 0.216 142 P C 1.468 178.814 177.300 0.077 0.000 1.154 142 P CA 2.321 65.437 63.100 0.027 0.000 0.865 142 P CB -0.451 31.271 31.700 0.037 0.000 0.789 143 A N -2.496 120.378 122.820 0.090 0.000 2.067 143 A HA -0.196 4.128 4.320 0.007 0.000 0.219 143 A C 2.113 179.821 177.584 0.205 0.000 1.158 143 A CA 1.121 53.231 52.037 0.121 0.000 0.661 143 A CB -1.514 17.548 19.000 0.103 0.000 0.801 143 A HN 0.150 nan 8.150 nan 0.000 0.452 144 Y N -0.033 120.306 120.300 0.066 0.000 2.231 144 Y HA -0.027 4.528 4.550 0.007 0.000 0.294 144 Y C 2.349 178.402 175.900 0.255 0.000 1.120 144 Y CA 1.107 59.286 58.100 0.131 0.000 1.141 144 Y CB -0.350 38.143 38.460 0.055 0.000 1.022 144 Y HN 0.048 nan 8.280 nan 0.000 0.523 145 V N 0.939 120.921 119.914 0.113 0.000 2.324 145 V HA -0.344 3.780 4.120 0.007 0.000 0.250 145 V C 2.240 178.439 176.094 0.176 0.000 1.060 145 V CA 2.135 64.477 62.300 0.070 0.000 1.042 145 V CB -0.584 31.271 31.823 0.054 0.000 0.650 145 V HN 0.257 nan 8.190 nan 0.000 0.450 146 K N 0.595 121.072 120.400 0.129 0.000 2.519 146 K HA -0.106 4.219 4.320 0.007 0.000 0.196 146 K C 1.965 178.601 176.600 0.061 0.000 1.041 146 K CA 1.569 57.914 56.287 0.097 0.000 0.954 146 K CB -0.748 31.797 32.500 0.075 0.000 0.774 146 K HN 0.784 nan 8.250 nan 0.000 0.480 147 T N -2.405 112.171 114.554 0.037 0.000 3.107 147 T HA 0.142 4.496 4.350 0.007 0.000 0.249 147 T C 0.443 174.934 174.700 -0.349 0.000 1.096 147 T CA -0.324 61.679 62.100 -0.162 0.000 1.012 147 T CB -0.201 68.501 68.868 -0.277 0.000 0.977 147 T HN -0.181 nan 8.240 nan 0.000 0.527 148 F N 0.356 120.210 119.950 -0.160 0.000 2.422 148 F HA 0.545 5.075 4.527 0.005 0.000 0.333 148 F C 1.351 177.098 175.800 -0.087 0.000 1.095 148 F CA -1.469 56.448 58.000 -0.137 0.000 1.038 148 F CB 1.537 40.442 39.000 -0.158 0.000 1.156 148 F HN -0.266 nan 8.300 nan 0.000 0.483 149 V N 2.010 121.960 119.914 0.060 0.000 2.427 149 V HA 0.021 4.145 4.120 0.007 0.000 0.248 149 V C 1.343 177.453 176.094 0.027 0.000 1.051 149 V CA 1.501 63.812 62.300 0.018 0.000 1.048 149 V CB -1.260 30.551 31.823 -0.020 0.000 0.666 149 V HN 1.148 nan 8.190 nan 0.000 0.456 153 H N -0.790 118.255 119.070 -0.042 0.000 2.089 153 H HA 0.494 5.054 4.556 0.006 0.000 0.206 153 H C 1.002 176.319 175.328 -0.019 0.000 0.872 153 H CA 1.238 57.271 56.048 -0.024 0.000 0.979 153 H CB 0.614 30.366 29.762 -0.016 0.000 1.266 153 H HN 0.277 nan 8.280 nan 0.000 0.389 154 G N 1.028 109.883 108.800 0.092 0.000 2.707 154 G HA2 -0.189 3.775 3.960 0.007 0.000 0.686 154 G HA3 -0.189 3.775 3.960 0.007 0.000 0.686 154 G C 0.727 175.668 174.900 0.068 0.000 1.315 154 G CA -0.069 45.054 45.100 0.039 0.000 0.832 154 G HN 0.169 nan 8.290 nan 0.000 0.573 155 I N 0.394 120.990 120.570 0.043 0.000 2.099 155 I HA -0.260 3.914 4.170 0.007 0.000 0.239 155 I C 3.027 179.187 176.117 0.071 0.000 1.066 155 I CA 2.449 63.782 61.300 0.055 0.000 1.324 155 I CB -0.433 37.588 38.000 0.035 0.000 1.037 155 I HN 0.672 nan 8.210 nan 0.000 0.401 156 Q N 0.296 120.139 119.800 0.071 0.000 2.029 156 Q HA -0.196 4.148 4.340 0.007 0.000 0.209 156 Q C 2.283 178.341 176.000 0.096 0.000 0.999 156 Q CA 2.021 57.879 55.803 0.091 0.000 0.857 156 Q CB -0.807 27.979 28.738 0.080 0.000 0.926 156 Q HN 0.374 nan 8.270 nan 0.000 0.415 157 V N 0.575 120.542 119.914 0.088 0.000 2.343 157 V HA -0.281 3.843 4.120 0.007 0.000 0.247 157 V C 2.215 178.340 176.094 0.051 0.000 1.051 157 V CA 2.061 64.413 62.300 0.086 0.000 1.036 157 V CB -0.661 31.235 31.823 0.122 0.000 0.654 157 V HN 0.470 nan 8.190 nan 0.000 0.451 158 E N 0.431 120.669 120.200 0.062 0.000 2.033 158 E HA -0.287 4.067 4.350 0.007 0.000 0.199 158 E C 2.478 179.089 176.600 0.018 0.000 1.011 158 E CA 1.823 58.248 56.400 0.042 0.000 0.815 158 E CB -0.175 29.591 29.700 0.110 0.000 0.755 158 E HN 0.464 nan 8.360 nan 0.000 0.451 159 R N 0.308 120.817 120.500 0.014 0.000 2.094 159 R HA -0.183 4.161 4.340 0.007 0.000 0.239 159 R C 2.178 178.371 176.300 -0.178 0.000 1.137 159 R CA 1.829 57.868 56.100 -0.102 0.000 0.943 159 R CB -0.415 29.861 30.300 -0.040 0.000 0.850 159 R HN 0.359 nan 8.270 nan 0.000 0.433 160 D N 0.372 120.786 120.400 0.024 0.000 2.116 160 D HA -0.169 4.475 4.640 0.007 0.000 0.193 160 D C 1.799 178.112 176.300 0.022 0.000 0.998 160 D CA 1.326 55.386 54.000 0.100 0.000 0.836 160 D CB -0.117 40.765 40.800 0.137 0.000 0.951 160 D HN 0.232 nan 8.370 nan 0.000 0.449 161 K N 0.084 120.477 120.400 -0.011 0.000 2.026 161 K HA -0.052 4.272 4.320 0.007 0.000 0.208 161 K C 2.289 178.873 176.600 -0.027 0.000 1.048 161 K CA 0.668 56.939 56.287 -0.028 0.000 0.929 161 K CB -0.205 32.246 32.500 -0.081 0.000 0.713 161 K HN 0.165 nan 8.250 nan 0.000 0.439 162 L N 0.454 121.649 121.223 -0.046 0.000 2.376 162 L HA -0.058 4.286 4.340 0.007 0.000 0.219 162 L C 0.718 177.519 176.870 -0.114 0.000 1.133 162 L CA 0.279 55.090 54.840 -0.049 0.000 0.816 162 L CB -0.504 41.539 42.059 -0.025 0.000 0.933 162 L HN 0.447 nan 8.230 nan 0.000 0.449 163 N N 1.046 119.633 118.700 -0.187 0.000 2.758 163 N HA -0.183 4.561 4.740 0.007 0.000 0.248 163 N C -0.589 174.677 175.510 -0.407 0.000 1.076 163 N CA 0.339 53.249 53.050 -0.233 0.000 0.696 163 N CB -0.374 38.099 38.487 -0.024 0.000 0.979 163 N HN 0.370 nan 8.380 nan 0.000 0.550 164 K N 1.469 121.474 120.400 -0.657 0.000 2.413 164 K HA 0.386 4.710 4.320 0.007 0.000 0.257 164 K C -1.386 174.833 176.600 -0.635 0.000 0.946 164 K CA -0.357 55.647 56.287 -0.472 0.000 0.823 164 K CB 1.116 33.460 32.500 -0.259 0.000 1.109 164 K HN 0.094 nan 8.250 nan 0.000 0.427 165 Y N -0.675 119.629 120.300 0.007 0.000 2.553 165 Y HA 0.401 4.955 4.550 0.006 0.000 0.347 165 Y C 0.949 176.855 175.900 0.010 0.000 1.019 165 Y CA -0.898 57.209 58.100 0.012 0.000 1.032 165 Y CB 2.449 40.917 38.460 0.013 0.000 1.284 165 Y HN 0.810 nan 8.280 nan 0.000 0.466 166 G N 1.886 110.796 108.800 0.184 0.000 2.198 166 G HA2 -0.174 3.790 3.960 0.007 0.000 0.257 166 G HA3 -0.174 3.790 3.960 0.007 0.000 0.257 166 G C -0.317 174.626 174.900 0.071 0.000 1.042 166 G CA 0.400 45.565 45.100 0.109 0.000 0.791 166 G HN 0.960 nan 8.290 nan 0.000 0.502 167 R N -2.286 118.249 120.500 0.059 0.000 2.825 167 R HA 0.585 4.929 4.340 0.007 0.000 0.274 167 R C 0.396 176.714 176.300 0.030 0.000 1.026 167 R CA -0.558 55.567 56.100 0.042 0.000 0.867 167 R CB -0.077 30.242 30.300 0.031 0.000 1.268 167 R HN 1.166 nan 8.270 nan 0.000 0.491 168 G N 1.313 110.135 108.800 0.035 0.000 2.630 168 G HA2 0.345 4.309 3.960 0.007 0.000 0.236 168 G HA3 0.345 4.309 3.960 0.007 0.000 0.236 168 G C -0.326 174.575 174.900 0.001 0.000 1.248 168 G CA -0.680 44.434 45.100 0.022 0.000 0.844 168 G HN 0.387 nan 8.290 nan 0.000 0.588 169 L N 0.123 121.339 121.223 -0.011 0.000 2.343 169 L HA 0.480 4.824 4.340 0.007 0.000 0.275 169 L C 0.028 176.907 176.870 0.015 0.000 1.056 169 L CA -0.655 54.171 54.840 -0.025 0.000 0.804 169 L CB 1.579 43.645 42.059 0.012 0.000 1.203 169 L HN 0.245 nan 8.230 nan 0.000 0.440 170 L N 1.657 122.874 121.223 -0.010 0.000 2.305 170 L HA 0.666 5.010 4.340 0.007 0.000 0.284 170 L C 0.289 177.201 176.870 0.070 0.000 1.013 170 L CA -0.196 54.684 54.840 0.067 0.000 0.819 170 L CB 1.712 43.804 42.059 0.055 0.000 1.227 170 L HN 0.704 nan 8.230 nan 0.000 0.417 171 G N 1.101 109.972 108.800 0.118 0.000 3.013 171 G HA2 0.639 4.603 3.960 0.007 0.000 0.278 171 G HA3 0.639 4.603 3.960 0.007 0.000 0.278 171 G C -1.754 173.173 174.900 0.045 0.000 1.353 171 G CA -0.507 44.639 45.100 0.077 0.000 1.043 171 G HN 0.667 nan 8.290 nan 0.000 0.523 172 C N 0.060 119.337 119.300 -0.039 0.000 3.050 172 C HA 0.604 5.068 4.460 0.007 0.000 0.416 172 C C -0.304 174.651 174.990 -0.058 0.000 0.994 172 C CA -0.560 58.453 59.018 -0.007 0.000 1.222 172 C CB 0.320 28.074 27.740 0.024 0.000 1.612 172 C HN 0.802 nan 8.230 nan 0.000 0.550 173 T N 7.502 122.047 114.554 -0.014 0.000 2.737 173 T HA 0.330 4.685 4.350 0.007 0.000 0.296 173 T C 0.708 175.412 174.700 0.006 0.000 0.922 173 T CA -0.234 61.871 62.100 0.007 0.000 1.079 173 T CB 0.099 69.004 68.868 0.063 0.000 0.892 173 T HN 0.600 nan 8.240 nan 0.000 0.514 174 I N 4.136 124.692 120.570 -0.022 0.000 2.845 174 I HA 0.049 4.224 4.170 0.007 0.000 0.296 174 I C 0.768 176.858 176.117 -0.046 0.000 1.216 174 I CA 0.591 61.818 61.300 -0.122 0.000 1.438 174 I CB -0.286 37.429 38.000 -0.475 0.000 1.342 174 I HN 0.486 nan 8.210 nan 0.000 0.577 175 K N 6.580 126.953 120.400 -0.045 0.000 2.435 175 K HA 0.560 4.884 4.320 0.007 0.000 0.251 175 K C -2.450 174.147 176.600 -0.005 0.000 0.954 175 K CA -1.646 54.646 56.287 0.008 0.000 0.820 175 K CB 1.601 34.123 32.500 0.036 0.000 1.292 175 K HN 0.268 nan 8.250 nan 0.000 0.436 176 P HA 0.140 nan 4.420 nan 0.000 0.269 176 P C 0.312 177.643 177.300 0.052 0.000 1.215 176 P CA -0.167 62.947 63.100 0.023 0.000 0.780 176 P CB 0.901 32.597 31.700 -0.006 0.000 0.898 177 K N 0.519 120.953 120.400 0.057 0.000 1.988 177 K HA -0.109 4.215 4.320 0.007 0.000 0.221 177 K C 0.855 177.528 176.600 0.122 0.000 1.053 177 K CA 1.337 57.682 56.287 0.096 0.000 0.959 177 K CB -0.470 32.071 32.500 0.068 0.000 0.728 177 K HN 0.396 nan 8.250 nan 0.000 0.447 178 L N -1.629 119.598 121.223 0.007 0.000 2.332 178 L HA 0.405 4.749 4.340 0.007 0.000 0.269 178 L C 1.027 177.602 176.870 -0.493 0.000 1.016 178 L CA -0.165 54.565 54.840 -0.184 0.000 0.809 178 L CB 1.832 43.807 42.059 -0.139 0.000 1.280 178 L HN 0.636 nan 8.230 nan 0.000 0.447 179 G N 0.910 108.968 108.800 -1.236 0.000 2.316 179 G HA2 -0.183 3.781 3.960 0.007 0.000 0.203 179 G HA3 -0.183 3.781 3.960 0.007 0.000 0.203 179 G C -0.081 174.634 174.900 -0.308 0.000 0.999 179 G CA -0.621 43.980 45.100 -0.832 0.000 0.649 179 G HN 0.323 nan 8.290 nan 0.000 0.489 180 L N 2.678 123.889 121.223 -0.020 0.000 2.397 180 L HA 0.527 4.872 4.340 0.007 0.000 0.271 180 L C 1.523 178.607 176.870 0.357 0.000 1.148 180 L CA 0.060 55.020 54.840 0.199 0.000 0.825 180 L CB 1.368 43.587 42.059 0.267 0.000 1.117 180 L HN 0.497 nan 8.230 nan 0.000 0.456 181 S N 1.960 117.805 115.700 0.242 0.000 2.600 181 S HA 0.283 4.757 4.470 0.007 0.000 0.265 181 S C 1.122 175.847 174.600 0.208 0.000 1.325 181 S CA -0.164 58.163 58.200 0.212 0.000 1.002 181 S CB 1.548 64.812 63.200 0.105 0.000 0.921 181 S HN 0.709 nan 8.310 nan 0.000 0.554 182 A N 1.892 124.817 122.820 0.174 0.000 1.892 182 A HA -0.159 4.165 4.320 0.007 0.000 0.218 182 A C 2.105 179.725 177.584 0.059 0.000 1.188 182 A CA 2.264 54.437 52.037 0.226 0.000 0.631 182 A CB -1.206 18.019 19.000 0.375 0.000 0.822 182 A HN 0.951 nan 8.150 nan 0.000 0.447 183 K N 0.293 120.494 120.400 -0.331 0.000 2.063 183 K HA -0.147 4.177 4.320 0.007 0.000 0.208 183 K C 1.670 178.105 176.600 -0.275 0.000 1.048 183 K CA 1.994 57.818 56.287 -0.771 0.000 0.928 183 K CB -0.344 31.719 32.500 -0.729 0.000 0.713 183 K HN 0.476 nan 8.250 nan 0.000 0.442 184 N N -0.497 118.153 118.700 -0.083 0.000 2.188 184 N HA -0.150 4.594 4.740 0.007 0.000 0.184 184 N C 1.627 177.165 175.510 0.045 0.000 1.018 184 N CA 1.143 54.189 53.050 -0.007 0.000 0.858 184 N CB -0.434 38.070 38.487 0.027 0.000 0.989 184 N HN 0.249 nan 8.380 nan 0.000 0.426 185 Y N 1.480 121.788 120.300 0.013 0.000 2.114 185 Y HA -0.186 4.368 4.550 0.007 0.000 0.282 185 Y C 2.474 178.394 175.900 0.034 0.000 1.165 185 Y CA 1.982 60.116 58.100 0.056 0.000 1.148 185 Y CB -0.653 37.870 38.460 0.104 0.000 0.972 185 Y HN 0.081 nan 8.280 nan 0.000 0.504 186 G N -0.655 108.252 108.800 0.178 0.000 2.418 186 G HA2 -0.292 3.672 3.960 0.007 0.000 0.217 186 G HA3 -0.292 3.672 3.960 0.007 0.000 0.217 186 G C 1.709 176.665 174.900 0.094 0.000 1.158 186 G CA 0.857 46.037 45.100 0.133 0.000 0.771 186 G HN 0.360 nan 8.290 nan 0.000 0.545 187 R N 0.656 121.183 120.500 0.045 0.000 2.088 187 R HA -0.048 4.296 4.340 0.007 0.000 0.232 187 R C 2.855 179.209 176.300 0.089 0.000 1.136 187 R CA 1.882 58.028 56.100 0.078 0.000 0.926 187 R CB -0.646 29.666 30.300 0.020 0.000 0.837 187 R HN 0.229 nan 8.270 nan 0.000 0.429 188 A N 0.393 123.220 122.820 0.012 0.000 1.927 188 A HA -0.166 4.158 4.320 0.007 0.000 0.220 188 A C 2.359 179.931 177.584 -0.021 0.000 1.185 188 A CA 1.992 54.010 52.037 -0.031 0.000 0.639 188 A CB -0.754 18.182 19.000 -0.106 0.000 0.820 188 A HN 0.299 nan 8.150 nan 0.000 0.451 189 V N -1.356 118.562 119.914 0.007 0.000 2.295 189 V HA -0.274 3.850 4.120 0.007 0.000 0.246 189 V C 2.369 178.512 176.094 0.080 0.000 1.049 189 V CA 2.145 64.476 62.300 0.052 0.000 1.024 189 V CB -1.006 30.856 31.823 0.065 0.000 0.648 189 V HN 0.766 nan 8.190 nan 0.000 0.447 190 Y N 1.467 121.768 120.300 0.002 0.000 2.145 190 Y HA -0.204 4.350 4.550 0.007 0.000 0.286 190 Y C 2.545 178.445 175.900 0.001 0.000 1.145 190 Y CA 1.883 59.987 58.100 0.007 0.000 1.148 190 Y CB -0.362 38.105 38.460 0.013 0.000 0.981 190 Y HN 0.266 nan 8.280 nan 0.000 0.507 191 E N -0.153 119.851 120.200 -0.327 0.000 2.085 191 E HA -0.224 4.130 4.350 0.007 0.000 0.194 191 E C 2.456 178.900 176.600 -0.259 0.000 0.994 191 E CA 1.629 57.791 56.400 -0.396 0.000 0.801 191 E CB -1.003 28.594 29.700 -0.172 0.000 0.743 191 E HN 0.589 nan 8.360 nan 0.000 0.453 192 C N 0.767 119.983 119.300 -0.141 0.000 2.429 192 C HA -0.054 4.410 4.460 0.007 0.000 0.277 192 C C 2.895 177.826 174.990 -0.098 0.000 1.262 192 C CA 0.259 59.220 59.018 -0.095 0.000 1.733 192 C CB -1.196 26.518 27.740 -0.045 0.000 2.010 192 C HN 0.329 nan 8.230 nan 0.000 0.483 193 L N 1.283 122.454 121.223 -0.086 0.000 2.093 193 L HA -0.127 4.217 4.340 0.007 0.000 0.208 193 L C 2.965 179.781 176.870 -0.091 0.000 1.085 193 L CA 1.636 56.440 54.840 -0.060 0.000 0.755 193 L CB -0.633 41.428 42.059 0.003 0.000 0.904 193 L HN 0.467 nan 8.230 nan 0.000 0.435 194 R N 0.226 120.624 120.500 -0.170 0.000 2.189 194 R HA -0.020 4.324 4.340 0.007 0.000 0.218 194 R C 2.061 178.281 176.300 -0.133 0.000 1.074 194 R CA 1.076 57.081 56.100 -0.158 0.000 0.991 194 R CB -0.817 29.305 30.300 -0.297 0.000 0.883 194 R HN 0.210 nan 8.270 nan 0.000 0.457 195 G N 0.276 108.988 108.800 -0.148 0.000 2.448 195 G HA2 0.023 3.987 3.960 0.007 0.000 0.219 195 G HA3 0.023 3.987 3.960 0.007 0.000 0.219 195 G C 1.067 175.912 174.900 -0.093 0.000 1.127 195 G CA 0.755 45.783 45.100 -0.121 0.000 0.766 195 G HN 0.638 nan 8.290 nan 0.000 0.552 196 G N -1.304 107.446 108.800 -0.084 0.000 2.198 196 G HA2 -0.161 3.803 3.960 0.007 0.000 0.156 196 G HA3 -0.161 3.803 3.960 0.007 0.000 0.156 196 G C 0.236 175.088 174.900 -0.079 0.000 1.012 196 G CA -0.223 44.834 45.100 -0.072 0.000 0.692 196 G HN 0.374 nan 8.290 nan 0.000 0.492 197 L N 1.207 122.382 121.223 -0.080 0.000 2.426 197 L HA 0.294 4.638 4.340 0.007 0.000 0.271 197 L C 1.192 177.981 176.870 -0.135 0.000 1.169 197 L CA -0.516 54.276 54.840 -0.080 0.000 0.836 197 L CB 0.545 42.576 42.059 -0.047 0.000 1.112 197 L HN 0.017 nan 8.230 nan 0.000 0.465 198 D N 1.608 121.870 120.400 -0.231 0.000 2.162 198 D HA 0.012 4.656 4.640 0.007 0.000 0.203 198 D C -0.156 175.826 176.300 -0.530 0.000 0.967 198 D CA 1.549 55.260 54.000 -0.481 0.000 0.840 198 D CB 0.271 40.594 40.800 -0.796 0.000 0.972 198 D HN 0.115 nan 8.370 nan 0.000 0.482 199 F N -0.139 119.754 119.950 -0.096 0.000 2.578 199 F HA 0.303 4.834 4.527 0.006 0.000 0.311 199 F C 0.609 176.219 175.800 -0.318 0.000 1.094 199 F CA -1.187 56.673 58.000 -0.234 0.000 0.923 199 F CB 1.777 40.579 39.000 -0.329 0.000 1.230 199 F HN -0.339 nan 8.300 nan 0.000 0.450 203 D N 1.189 121.735 120.400 0.243 0.000 2.399 203 D HA -0.012 4.632 4.640 0.007 0.000 0.241 203 D C 1.497 177.803 176.300 0.009 0.000 1.133 203 D CA 0.015 54.087 54.000 0.121 0.000 0.890 203 D CB 1.114 41.999 40.800 0.141 0.000 1.201 203 D HN 0.418 nan 8.370 nan 0.000 0.432 204 E N 3.096 123.184 120.200 -0.187 0.000 2.187 204 E HA -0.287 4.067 4.350 0.007 0.000 0.199 204 E C 0.692 177.190 176.600 -0.171 0.000 1.004 204 E CA 1.430 57.594 56.400 -0.393 0.000 0.813 204 E CB -0.407 28.623 29.700 -1.116 0.000 0.736 204 E HN 0.547 nan 8.360 nan 0.000 0.468 205 N N 0.900 119.557 118.700 -0.072 0.000 2.280 205 N HA 0.009 4.753 4.740 0.007 0.000 0.192 205 N C 0.022 175.574 175.510 0.071 0.000 1.109 205 N CA -0.059 52.989 53.050 -0.003 0.000 0.855 205 N CB 0.151 38.648 38.487 0.016 0.000 0.974 205 N HN -0.038 nan 8.380 nan 0.000 0.482 206 V N 2.012 121.984 119.914 0.097 0.000 2.397 206 V HA 0.148 4.273 4.120 0.007 0.000 0.262 206 V C 0.369 176.508 176.094 0.076 0.000 1.047 206 V CA -0.067 62.311 62.300 0.129 0.000 1.003 206 V CB -0.547 31.369 31.823 0.155 0.000 1.037 206 V HN 0.315 nan 8.190 nan 0.000 0.480 207 N N 2.550 121.278 118.700 0.046 0.000 3.039 207 N HA 0.249 4.993 4.740 0.007 0.000 0.188 207 N C -0.180 175.353 175.510 0.040 0.000 1.310 207 N CA -0.294 52.776 53.050 0.033 0.000 1.111 207 N CB 0.693 39.177 38.487 -0.005 0.000 1.311 207 N HN 0.502 nan 8.380 nan 0.000 0.490 208 S N 0.296 115.994 115.700 -0.003 0.000 2.720 208 S HA 0.436 4.910 4.470 0.007 0.000 0.278 208 S C -1.816 172.707 174.600 -0.129 0.000 1.172 208 S CA -0.421 57.774 58.200 -0.007 0.000 1.019 208 S CB 1.192 64.521 63.200 0.216 0.000 1.049 208 S HN 0.253 nan 8.310 nan 0.000 0.483 209 Q N 3.352 122.951 119.800 -0.336 0.000 2.544 209 Q HA 0.510 4.855 4.340 0.007 0.000 0.291 209 Q C -2.091 173.646 176.000 -0.439 0.000 1.068 209 Q CA -1.806 53.748 55.803 -0.416 0.000 0.785 209 Q CB 1.431 29.779 28.738 -0.652 0.000 1.481 209 Q HN 0.269 nan 8.270 nan 0.000 0.430 210 P HA -0.175 nan 4.420 nan 0.000 0.216 210 P C 0.614 177.869 177.300 -0.075 0.000 1.150 210 P CA 1.343 64.381 63.100 -0.102 0.000 0.843 210 P CB 0.034 31.743 31.700 0.015 0.000 0.787 211 F N -2.414 117.550 119.950 0.024 0.000 2.407 211 F HA 0.215 4.746 4.527 0.007 0.000 0.299 211 F C 1.034 176.853 175.800 0.032 0.000 1.097 211 F CA 0.319 58.337 58.000 0.030 0.000 1.422 211 F CB -0.601 38.423 39.000 0.040 0.000 1.067 211 F HN -0.184 nan 8.300 nan 0.000 0.539 212 M N 1.523 120.844 119.600 -0.464 0.000 2.284 212 M HA 0.326 4.810 4.480 0.007 0.000 0.229 212 M C -1.353 174.771 176.300 -0.292 0.000 0.984 212 M CA -0.520 54.643 55.300 -0.228 0.000 1.016 212 M CB 0.907 33.485 32.600 -0.038 0.000 2.379 212 M HN -0.186 nan 8.290 nan 0.000 0.459 213 R N 3.614 123.996 120.500 -0.197 0.000 2.539 213 R HA 0.193 4.537 4.340 0.007 0.000 0.275 213 R C 1.146 177.304 176.300 -0.237 0.000 1.077 213 R CA -0.129 55.838 56.100 -0.221 0.000 1.097 213 R CB 0.462 30.609 30.300 -0.254 0.000 1.018 213 R HN 0.922 nan 8.270 nan 0.000 0.483 214 W N 4.194 125.359 121.300 -0.226 0.000 2.338 214 W HA -0.170 4.494 4.660 0.007 0.000 0.304 214 W C 1.133 177.417 176.519 -0.391 0.000 1.212 214 W CA 0.748 57.913 57.345 -0.300 0.000 1.264 214 W CB -0.485 28.722 29.460 -0.422 0.000 1.142 214 W HN 0.564 nan 8.180 nan 0.000 0.512 215 R N 1.002 120.615 120.500 -1.477 0.000 2.115 215 R HA -0.128 4.217 4.340 0.007 0.000 0.226 215 R C 1.858 177.847 176.300 -0.518 0.000 1.100 215 R CA 1.814 57.128 56.100 -1.309 0.000 0.980 215 R CB -0.371 28.991 30.300 -1.563 0.000 0.875 215 R HN -0.031 nan 8.270 nan 0.000 0.445 216 D N 0.232 120.392 120.400 -0.401 0.000 2.092 216 D HA -0.225 4.419 4.640 0.007 0.000 0.193 216 D C 1.860 178.159 176.300 -0.002 0.000 0.994 216 D CA 1.255 55.139 54.000 -0.193 0.000 0.828 216 D CB -0.228 40.531 40.800 -0.067 0.000 0.963 216 D HN 0.235 nan 8.370 nan 0.000 0.450 217 R N -0.245 120.312 120.500 0.096 0.000 2.083 217 R HA -0.175 4.169 4.340 0.007 0.000 0.237 217 R C 2.366 178.837 176.300 0.285 0.000 1.137 217 R CA 1.226 57.456 56.100 0.218 0.000 0.951 217 R CB -0.402 29.975 30.300 0.129 0.000 0.851 217 R HN 0.044 nan 8.270 nan 0.000 0.434 218 F N 0.672 120.626 119.950 0.006 0.000 2.126 218 F HA -0.175 4.356 4.527 0.007 0.000 0.299 218 F C 2.126 177.912 175.800 -0.024 0.000 1.096 218 F CA 0.965 58.989 58.000 0.039 0.000 1.255 218 F CB -0.818 38.267 39.000 0.141 0.000 0.997 218 F HN 0.061 nan 8.300 nan 0.000 0.479 219 L N -1.379 119.886 121.223 0.071 0.000 2.027 219 L HA -0.194 4.150 4.340 0.007 0.000 0.206 219 L C 2.301 179.108 176.870 -0.106 0.000 1.074 219 L CA 1.633 56.410 54.840 -0.104 0.000 0.745 219 L CB -1.016 40.850 42.059 -0.322 0.000 0.898 219 L HN -0.041 nan 8.230 nan 0.000 0.433 220 F N -1.623 118.354 119.950 0.044 0.000 2.146 220 F HA -0.153 4.378 4.527 0.007 0.000 0.298 220 F C 2.433 178.237 175.800 0.007 0.000 1.096 220 F CA 1.007 59.025 58.000 0.031 0.000 1.275 220 F CB -1.212 37.815 39.000 0.044 0.000 1.008 220 F HN -0.196 nan 8.300 nan 0.000 0.480 221 V N 0.138 120.144 119.914 0.154 0.000 2.332 221 V HA -0.336 3.788 4.120 0.007 0.000 0.248 221 V C 2.633 178.688 176.094 -0.065 0.000 1.055 221 V CA 1.788 64.071 62.300 -0.028 0.000 1.038 221 V CB -1.387 30.285 31.823 -0.252 0.000 0.651 221 V HN 0.363 nan 8.190 nan 0.000 0.450 222 A N -0.502 122.286 122.820 -0.054 0.000 1.892 222 A HA -0.335 3.989 4.320 0.007 0.000 0.218 222 A C 2.295 179.822 177.584 -0.095 0.000 1.188 222 A CA 2.326 54.289 52.037 -0.124 0.000 0.631 222 A CB -0.589 18.421 19.000 0.017 0.000 0.822 222 A HN 0.651 nan 8.150 nan 0.000 0.447 223 E N -0.416 119.819 120.200 0.058 0.000 2.110 223 E HA -0.098 4.256 4.350 0.007 0.000 0.193 223 E C 2.153 178.796 176.600 0.072 0.000 0.988 223 E CA 0.956 57.427 56.400 0.118 0.000 0.804 223 E CB -0.245 29.537 29.700 0.136 0.000 0.745 223 E HN 0.560 nan 8.360 nan 0.000 0.458 224 A N 1.162 124.016 122.820 0.057 0.000 1.873 224 A HA -0.159 4.166 4.320 0.007 0.000 0.215 224 A C 2.154 179.790 177.584 0.086 0.000 1.186 224 A CA 1.282 53.375 52.037 0.092 0.000 0.616 224 A CB -0.673 18.404 19.000 0.129 0.000 0.823 224 A HN 0.317 nan 8.150 nan 0.000 0.442 225 I N -1.621 118.925 120.570 -0.040 0.000 2.145 225 I HA -0.346 3.828 4.170 0.007 0.000 0.244 225 I C 2.404 178.479 176.117 -0.069 0.000 1.075 225 I CA 1.791 63.019 61.300 -0.120 0.000 1.332 225 I CB -0.483 37.313 38.000 -0.340 0.000 1.033 225 I HN 0.412 nan 8.210 nan 0.000 0.410 226 Y N 0.464 120.808 120.300 0.072 0.000 2.286 226 Y HA -0.121 4.433 4.550 0.006 0.000 0.293 226 Y C 2.509 178.440 175.900 0.052 0.000 1.124 226 Y CA 0.799 58.931 58.100 0.054 0.000 1.178 226 Y CB -0.665 37.817 38.460 0.037 0.000 1.010 226 Y HN 0.059 nan 8.280 nan 0.000 0.536 227 K N 0.342 120.849 120.400 0.177 0.000 2.002 227 K HA -0.197 4.127 4.320 0.007 0.000 0.209 227 K C 2.329 179.051 176.600 0.202 0.000 1.048 227 K CA 1.329 57.676 56.287 0.100 0.000 0.930 227 K CB -0.322 32.107 32.500 -0.118 0.000 0.714 227 K HN 0.250 nan 8.250 nan 0.000 0.438 228 A N 1.060 124.054 122.820 0.290 0.000 1.940 228 A HA -0.250 4.074 4.320 0.007 0.000 0.219 228 A C 2.063 179.736 177.584 0.148 0.000 1.176 228 A CA 1.730 53.922 52.037 0.259 0.000 0.631 228 A CB -0.571 18.545 19.000 0.194 0.000 0.814 228 A HN 0.532 nan 8.150 nan 0.000 0.446 229 Q N -0.947 118.938 119.800 0.143 0.000 2.083 229 Q HA -0.057 4.287 4.340 0.007 0.000 0.198 229 Q C 2.258 178.324 176.000 0.109 0.000 0.969 229 Q CA 1.214 57.090 55.803 0.120 0.000 0.838 229 Q CB -0.276 28.560 28.738 0.164 0.000 0.900 229 Q HN 0.640 nan 8.270 nan 0.000 0.436 230 A N 0.778 123.672 122.820 0.123 0.000 1.930 230 A HA -0.231 4.093 4.320 0.007 0.000 0.217 230 A C 1.849 179.480 177.584 0.078 0.000 1.175 230 A CA 1.629 53.719 52.037 0.088 0.000 0.627 230 A CB -0.566 18.481 19.000 0.079 0.000 0.815 230 A HN 0.571 nan 8.150 nan 0.000 0.443 231 E N -0.303 119.957 120.200 0.100 0.000 2.047 231 E HA -0.167 4.187 4.350 0.007 0.000 0.191 231 E C 2.036 178.675 176.600 0.064 0.000 0.987 231 E CA 1.864 58.320 56.400 0.094 0.000 0.799 231 E CB -0.137 29.654 29.700 0.150 0.000 0.752 231 E HN 0.695 nan 8.360 nan 0.000 0.449 232 T N -3.569 111.020 114.554 0.058 0.000 3.054 232 T HA 0.203 4.557 4.350 0.007 0.000 0.259 232 T C 1.619 176.336 174.700 0.029 0.000 1.092 232 T CA 0.769 62.888 62.100 0.032 0.000 1.121 232 T CB 0.242 69.119 68.868 0.015 0.000 0.912 232 T HN 0.387 nan 8.240 nan 0.000 0.489 233 G N 1.188 110.011 108.800 0.038 0.000 2.184 233 G HA2 -0.244 3.720 3.960 0.007 0.000 0.264 233 G HA3 -0.244 3.720 3.960 0.007 0.000 0.264 233 G C -0.178 174.736 174.900 0.024 0.000 0.975 233 G CA 0.359 45.478 45.100 0.033 0.000 0.642 233 G HN 0.676 nan 8.290 nan 0.000 0.536 234 E N -0.394 119.816 120.200 0.016 0.000 2.214 234 E HA 0.528 4.882 4.350 0.007 0.000 0.274 234 E C 0.286 176.887 176.600 0.000 0.000 0.977 234 E CA -0.968 55.430 56.400 -0.003 0.000 0.827 234 E CB 2.281 31.965 29.700 -0.027 0.000 1.130 234 E HN 0.062 nan 8.360 nan 0.000 0.394 235 V N 3.578 123.485 119.914 -0.013 0.000 2.585 235 V HA 0.031 4.155 4.120 0.007 0.000 0.296 235 V C 0.233 176.308 176.094 -0.032 0.000 1.035 235 V CA 0.414 62.714 62.300 0.001 0.000 1.084 235 V CB 0.239 32.060 31.823 -0.004 0.000 0.953 235 V HN 0.514 nan 8.190 nan 0.000 0.483 236 K N 2.999 123.408 120.400 0.016 0.000 2.385 236 K HA 0.785 5.110 4.320 0.007 0.000 0.248 236 K C -0.048 176.610 176.600 0.098 0.000 0.955 236 K CA -0.421 55.870 56.287 0.007 0.000 0.816 236 K CB 2.531 35.043 32.500 0.020 0.000 1.250 236 K HN 0.837 nan 8.250 nan 0.000 0.434 237 G N 0.332 109.259 108.800 0.211 0.000 2.694 237 G HA2 0.466 4.430 3.960 0.007 0.000 0.290 237 G HA3 0.466 4.430 3.960 0.007 0.000 0.290 237 G C -1.816 173.257 174.900 0.289 0.000 1.386 237 G CA -0.210 45.097 45.100 0.346 0.000 0.872 237 G HN 0.538 nan 8.290 nan 0.000 0.475 238 H N 0.072 119.169 119.070 0.044 0.000 2.966 238 H HA 0.289 4.849 4.556 0.007 0.000 0.347 238 H C -1.358 173.939 175.328 -0.051 0.000 1.048 238 H CA -0.612 55.385 56.048 -0.085 0.000 1.295 238 H CB 1.459 31.190 29.762 -0.052 0.000 1.744 238 H HN 0.358 nan 8.280 nan 0.000 0.513 239 Y N 5.581 125.615 120.300 -0.444 0.000 2.640 239 Y HA 0.149 4.704 4.550 0.007 0.000 0.355 239 Y C 0.651 176.486 175.900 -0.107 0.000 1.088 239 Y CA -0.616 57.306 58.100 -0.298 0.000 1.443 239 Y CB -0.542 37.679 38.460 -0.397 0.000 1.224 239 Y HN 0.310 nan 8.280 nan 0.000 0.516 240 L N 3.398 124.671 121.223 0.084 0.000 2.360 240 L HA 0.173 4.517 4.340 0.007 0.000 0.276 240 L C 0.766 177.639 176.870 0.004 0.000 1.121 240 L CA 0.038 54.805 54.840 -0.121 0.000 0.845 240 L CB 0.438 41.942 42.059 -0.924 0.000 1.143 240 L HN 0.592 nan 8.230 nan 0.000 0.452 241 N N 1.933 120.732 118.700 0.165 0.000 2.420 241 N HA 0.209 4.953 4.740 0.007 0.000 0.262 241 N C 0.530 176.175 175.510 0.224 0.000 1.144 241 N CA -0.152 53.009 53.050 0.184 0.000 0.952 241 N CB 1.042 39.623 38.487 0.156 0.000 1.081 241 N HN 0.795 nan 8.380 nan 0.000 0.480 242 A N 2.832 125.742 122.820 0.149 0.000 2.275 242 A HA 0.073 4.397 4.320 0.007 0.000 0.212 242 A C 0.717 178.322 177.584 0.035 0.000 1.201 242 A CA -0.019 52.049 52.037 0.051 0.000 0.843 242 A CB 0.028 19.022 19.000 -0.010 0.000 0.873 242 A HN 0.595 nan 8.150 nan 0.000 0.492 243 T N 1.746 116.385 114.554 0.141 0.000 2.905 243 T HA 0.424 4.778 4.350 0.007 0.000 0.299 243 T C 0.237 174.934 174.700 -0.005 0.000 1.024 243 T CA 0.999 63.176 62.100 0.129 0.000 1.151 243 T CB 0.565 69.437 68.868 0.007 0.000 0.987 243 T HN 0.821 nan 8.240 nan 0.000 0.535 244 A N 2.344 125.154 122.820 -0.016 0.000 2.557 244 A HA 0.790 5.114 4.320 0.007 0.000 0.292 244 A C 1.254 178.805 177.584 -0.054 0.000 1.139 244 A CA -0.268 51.722 52.037 -0.078 0.000 0.665 244 A CB 0.443 19.348 19.000 -0.159 0.000 1.285 244 A HN 0.754 nan 8.150 nan 0.000 0.433 245 G N -0.732 108.030 108.800 -0.064 0.000 2.421 245 G HA2 0.341 4.305 3.960 0.007 0.000 0.217 245 G HA3 0.341 4.305 3.960 0.007 0.000 0.217 245 G C 0.725 175.598 174.900 -0.044 0.000 1.143 245 G CA 1.911 46.983 45.100 -0.046 0.000 0.784 245 G HN 1.708 nan 8.290 nan 0.000 0.541 246 T N -4.083 110.436 114.554 -0.058 0.000 2.906 246 T HA 0.320 4.675 4.350 0.007 0.000 0.295 246 T C 0.962 175.618 174.700 -0.075 0.000 1.075 246 T CA -0.191 61.875 62.100 -0.056 0.000 1.005 246 T CB 1.409 70.245 68.868 -0.054 0.000 1.136 246 T HN -0.041 nan 8.240 nan 0.000 0.498 247 C N 0.766 120.024 119.300 -0.069 0.000 2.429 247 C HA -0.020 4.444 4.460 0.007 0.000 0.277 247 C C 2.619 177.538 174.990 -0.119 0.000 1.262 247 C CA 0.870 59.833 59.018 -0.092 0.000 1.733 247 C CB -1.393 26.303 27.740 -0.074 0.000 2.010 247 C HN 1.017 nan 8.230 nan 0.000 0.483 248 E N 1.116 121.257 120.200 -0.097 0.000 2.097 248 E HA -0.175 4.179 4.350 0.007 0.000 0.196 248 E C 2.186 178.701 176.600 -0.141 0.000 1.000 248 E CA 1.183 57.521 56.400 -0.104 0.000 0.804 248 E CB -0.325 29.332 29.700 -0.071 0.000 0.740 248 E HN 0.560 nan 8.360 nan 0.000 0.454 249 E N 0.080 120.190 120.200 -0.149 0.000 2.072 249 E HA -0.150 4.204 4.350 0.007 0.000 0.191 249 E C 2.043 178.456 176.600 -0.312 0.000 0.985 249 E CA 0.776 57.044 56.400 -0.219 0.000 0.801 249 E CB -0.308 29.275 29.700 -0.195 0.000 0.750 249 E HN 0.332 nan 8.360 nan 0.000 0.452 250 M N -0.143 119.311 119.600 -0.244 0.000 2.082 250 M HA -0.212 4.272 4.480 0.007 0.000 0.258 250 M C 1.977 178.091 176.300 -0.310 0.000 1.069 250 M CA 1.465 56.611 55.300 -0.257 0.000 1.102 250 M CB -0.019 32.462 32.600 -0.198 0.000 1.336 250 M HN 0.033 nan 8.290 nan 0.000 0.404 251 M N -0.071 119.351 119.600 -0.297 0.000 2.175 251 M HA -0.165 4.319 4.480 0.007 0.000 0.264 251 M C 2.040 178.133 176.300 -0.346 0.000 1.063 251 M CA 1.607 56.688 55.300 -0.365 0.000 1.119 251 M CB -1.122 31.298 32.600 -0.300 0.000 1.377 251 M HN 0.259 nan 8.290 nan 0.000 0.415 252 K N 0.113 120.337 120.400 -0.294 0.000 2.063 252 K HA -0.139 4.185 4.320 0.007 0.000 0.208 252 K C 2.082 178.476 176.600 -0.344 0.000 1.048 252 K CA 1.445 57.584 56.287 -0.246 0.000 0.928 252 K CB 0.063 32.435 32.500 -0.213 0.000 0.713 252 K HN 0.224 nan 8.250 nan 0.000 0.442 253 R N -0.496 119.637 120.500 -0.613 0.000 2.075 253 R HA -0.054 4.290 4.340 0.007 0.000 0.232 253 R C 2.368 178.631 176.300 -0.062 0.000 1.126 253 R CA 1.155 56.863 56.100 -0.653 0.000 0.963 253 R CB -0.358 29.464 30.300 -0.798 0.000 0.858 253 R HN 0.211 nan 8.270 nan 0.000 0.435 254 A N 1.228 123.961 122.820 -0.145 0.000 1.883 254 A HA -0.071 4.254 4.320 0.007 0.000 0.217 254 A C 1.462 179.062 177.584 0.028 0.000 1.186 254 A CA 0.970 52.965 52.037 -0.071 0.000 0.624 254 A CB -0.599 18.206 19.000 -0.326 0.000 0.822 254 A HN 0.066 nan 8.150 nan 0.000 0.444 258 K N 0.715 121.241 120.400 0.210 0.000 2.025 258 K HA -0.141 4.183 4.320 0.007 0.000 0.207 258 K C 1.555 178.247 176.600 0.153 0.000 1.049 258 K CA 1.978 58.372 56.287 0.178 0.000 0.933 258 K CB -0.147 32.483 32.500 0.215 0.000 0.714 258 K HN 0.436 nan 8.250 nan 0.000 0.438 259 E N 0.557 120.855 120.200 0.164 0.000 2.160 259 E HA -0.124 4.230 4.350 0.007 0.000 0.195 259 E C 1.787 178.467 176.600 0.133 0.000 0.991 259 E CA 1.039 57.520 56.400 0.134 0.000 0.810 259 E CB 0.018 29.797 29.700 0.132 0.000 0.742 259 E HN 0.348 nan 8.360 nan 0.000 0.466 260 L N -1.325 119.995 121.223 0.162 0.000 2.599 260 L HA 0.143 4.487 4.340 0.007 0.000 0.230 260 L C 1.561 178.562 176.870 0.218 0.000 1.141 260 L CA 0.394 55.341 54.840 0.178 0.000 0.877 260 L CB 0.057 42.223 42.059 0.178 0.000 1.009 260 L HN 0.387 nan 8.230 nan 0.000 0.447 261 G N 0.418 109.326 108.800 0.179 0.000 2.184 261 G HA2 -0.305 3.660 3.960 0.007 0.000 0.264 261 G HA3 -0.305 3.660 3.960 0.007 0.000 0.264 261 G C 0.539 175.566 174.900 0.212 0.000 0.975 261 G CA 0.369 45.590 45.100 0.201 0.000 0.642 261 G HN 0.298 nan 8.290 nan 0.000 0.536 262 V N -1.022 118.977 119.914 0.141 0.000 2.872 262 V HA 0.516 4.640 4.120 0.007 0.000 0.307 262 V C 0.102 176.235 176.094 0.064 0.000 1.072 262 V CA -0.402 61.928 62.300 0.051 0.000 1.148 262 V CB 1.075 32.879 31.823 -0.032 0.000 0.954 262 V HN 0.139 nan 8.190 nan 0.000 0.490 263 P HA 0.235 nan 4.420 nan 0.000 0.231 263 P C 0.138 177.455 177.300 0.028 0.000 1.168 263 P CA 0.701 63.837 63.100 0.059 0.000 0.779 263 P CB 0.420 32.178 31.700 0.097 0.000 0.844 264 I N -0.103 120.481 120.570 0.023 0.000 2.722 264 I HA 0.372 4.546 4.170 0.007 0.000 0.292 264 I C -1.177 174.929 176.117 -0.020 0.000 1.267 264 I CA -1.548 59.736 61.300 -0.027 0.000 1.036 264 I CB 2.284 40.238 38.000 -0.077 0.000 1.281 264 I HN -0.250 nan 8.210 nan 0.000 0.423 265 I N 4.363 124.903 120.570 -0.050 0.000 3.206 265 I HA 0.714 4.888 4.170 0.007 0.000 0.313 265 I C -0.984 175.103 176.117 -0.050 0.000 1.103 265 I CA -0.988 60.297 61.300 -0.024 0.000 0.985 265 I CB 2.226 40.233 38.000 0.010 0.000 1.240 265 I HN 0.693 nan 8.210 nan 0.000 0.464 266 M N 1.479 121.094 119.600 0.026 0.000 2.619 266 M HA 0.650 5.134 4.480 0.007 0.000 0.297 266 M C -1.460 174.925 176.300 0.141 0.000 1.229 266 M CA -0.554 54.784 55.300 0.063 0.000 0.860 266 M CB 2.200 34.892 32.600 0.155 0.000 1.741 266 M HN 0.773 nan 8.290 nan 0.000 0.462 267 H N -0.283 118.786 119.070 -0.001 0.000 2.930 267 H HA 0.474 5.035 4.556 0.007 0.000 0.371 267 H C -1.897 173.450 175.328 0.031 0.000 1.169 267 H CA -0.618 55.430 56.048 -0.001 0.000 1.157 267 H CB 1.819 31.569 29.762 -0.020 0.000 1.789 267 H HN 0.770 nan 8.280 nan 0.000 0.547 268 D N 4.856 124.984 120.400 -0.454 0.000 2.468 268 D HA -0.000 4.644 4.640 0.007 0.000 0.218 268 D C 0.777 176.770 176.300 -0.513 0.000 1.155 268 D CA -0.224 53.580 54.000 -0.326 0.000 0.924 268 D CB -0.230 40.423 40.800 -0.245 0.000 1.029 268 D HN 0.595 nan 8.370 nan 0.000 0.515 269 Y N 0.932 120.960 120.300 -0.452 0.000 2.333 269 Y HA -0.080 4.475 4.550 0.007 0.000 0.290 269 Y C 1.295 176.915 175.900 -0.468 0.000 1.144 269 Y CA 0.872 58.742 58.100 -0.383 0.000 1.228 269 Y CB -0.585 37.746 38.460 -0.214 0.000 0.985 269 Y HN 0.234 nan 8.280 nan 0.000 0.542 270 L N 0.354 121.072 121.223 -0.842 0.000 2.162 270 L HA -0.036 4.308 4.340 0.007 0.000 0.205 270 L C 2.577 179.179 176.870 -0.446 0.000 1.086 270 L CA 1.436 55.785 54.840 -0.819 0.000 0.778 270 L CB -0.760 40.865 42.059 -0.722 0.000 0.928 270 L HN 0.410 nan 8.230 nan 0.000 0.446 271 T N -3.350 111.009 114.554 -0.324 0.000 2.937 271 T HA 0.006 4.360 4.350 0.007 0.000 0.260 271 T C 1.973 176.553 174.700 -0.199 0.000 1.051 271 T CA 0.753 62.722 62.100 -0.219 0.000 1.141 271 T CB -0.640 68.133 68.868 -0.158 0.000 0.879 271 T HN 0.291 nan 8.240 nan 0.000 0.459 272 G N 1.789 110.434 108.800 -0.259 0.000 2.433 272 G HA2 0.357 4.321 3.960 0.007 0.000 0.216 272 G HA3 0.357 4.321 3.960 0.007 0.000 0.216 272 G C 0.913 175.770 174.900 -0.072 0.000 1.186 272 G CA 0.438 45.462 45.100 -0.126 0.000 0.779 272 G HN 1.357 nan 8.290 nan 0.000 0.543 273 G N -2.306 106.388 108.800 -0.177 0.000 2.617 273 G HA2 0.014 3.978 3.960 0.007 0.000 0.686 273 G HA3 0.014 3.978 3.960 0.007 0.000 0.686 273 G C 0.134 174.958 174.900 -0.127 0.000 1.214 273 G CA -0.097 44.873 45.100 -0.216 0.000 0.796 273 G HN 0.124 nan 8.290 nan 0.000 0.654 274 F N 0.658 120.584 119.950 -0.040 0.000 2.161 274 F HA -0.034 4.497 4.527 0.007 0.000 0.300 274 F C 3.105 178.912 175.800 0.011 0.000 1.089 274 F CA 2.383 60.373 58.000 -0.016 0.000 1.282 274 F CB -0.629 38.304 39.000 -0.112 0.000 1.010 274 F HN 0.552 nan 8.300 nan 0.000 0.485 275 T N -0.346 114.315 114.554 0.178 0.000 2.737 275 T HA -0.136 4.218 4.350 0.007 0.000 0.265 275 T C 2.298 177.035 174.700 0.061 0.000 1.038 275 T CA 1.324 63.484 62.100 0.102 0.000 1.144 275 T CB -0.626 68.281 68.868 0.065 0.000 0.866 275 T HN 0.273 nan 8.240 nan 0.000 0.434 276 A N 1.948 124.799 122.820 0.052 0.000 1.930 276 A HA -0.126 4.199 4.320 0.007 0.000 0.217 276 A C 2.252 179.811 177.584 -0.042 0.000 1.175 276 A CA 1.548 53.587 52.037 0.003 0.000 0.627 276 A CB -0.733 18.287 19.000 0.034 0.000 0.815 276 A HN 0.539 nan 8.150 nan 0.000 0.443 277 N N -0.416 118.330 118.700 0.077 0.000 2.106 277 N HA -0.142 4.602 4.740 0.007 0.000 0.188 277 N C 1.611 177.136 175.510 0.025 0.000 1.029 277 N CA 2.030 55.120 53.050 0.067 0.000 0.848 277 N CB -0.201 38.459 38.487 0.288 0.000 1.007 277 N HN 0.414 nan 8.380 nan 0.000 0.423 278 T N 0.103 114.706 114.554 0.082 0.000 2.759 278 T HA -0.080 4.274 4.350 0.007 0.000 0.269 278 T C 2.122 176.827 174.700 0.009 0.000 1.042 278 T CA 1.229 63.364 62.100 0.057 0.000 1.140 278 T CB -0.333 68.580 68.868 0.075 0.000 0.864 278 T HN 0.188 nan 8.240 nan 0.000 0.455 279 S N 1.016 116.710 115.700 -0.010 0.000 2.359 279 S HA -0.054 4.420 4.470 0.007 0.000 0.224 279 S C 1.927 176.513 174.600 -0.022 0.000 1.035 279 S CA 0.870 59.056 58.200 -0.023 0.000 1.018 279 S CB -0.472 62.700 63.200 -0.047 0.000 0.876 279 S HN 0.302 nan 8.310 nan 0.000 0.448 280 L N 1.622 122.794 121.223 -0.084 0.000 2.056 280 L HA 0.041 4.385 4.340 0.007 0.000 0.207 280 L C 2.280 179.152 176.870 0.003 0.000 1.078 280 L CA 1.879 56.669 54.840 -0.084 0.000 0.749 280 L CB -0.952 40.952 42.059 -0.260 0.000 0.901 280 L HN 0.247 nan 8.230 nan 0.000 0.433 281 A N -0.460 122.345 122.820 -0.025 0.000 1.930 281 A HA -0.142 4.182 4.320 0.007 0.000 0.217 281 A C 2.247 179.814 177.584 -0.029 0.000 1.175 281 A CA 1.879 53.898 52.037 -0.031 0.000 0.627 281 A CB -0.819 18.158 19.000 -0.038 0.000 0.815 281 A HN 0.499 nan 8.150 nan 0.000 0.443 282 I N -1.979 118.587 120.570 -0.006 0.000 2.286 282 I HA -0.248 3.927 4.170 0.007 0.000 0.248 282 I C 2.415 178.534 176.117 0.004 0.000 1.115 282 I CA 1.522 62.814 61.300 -0.014 0.000 1.392 282 I CB -0.322 37.676 38.000 -0.004 0.000 1.065 282 I HN 0.545 nan 8.210 nan 0.000 0.418 283 Y N 0.948 121.211 120.300 -0.063 0.000 2.200 283 Y HA -0.286 4.269 4.550 0.008 0.000 0.290 283 Y C 2.675 178.553 175.900 -0.036 0.000 1.137 283 Y CA 1.420 59.492 58.100 -0.047 0.000 1.163 283 Y CB -0.444 37.984 38.460 -0.052 0.000 0.988 283 Y HN 0.179 nan 8.280 nan 0.000 0.518 284 C N 0.358 119.673 119.300 0.024 0.000 2.432 284 C HA -0.162 4.302 4.460 0.007 0.000 0.277 284 C C 2.723 177.639 174.990 -0.123 0.000 1.249 284 C CA 1.481 60.483 59.018 -0.027 0.000 1.725 284 C CB -1.293 26.466 27.740 0.031 0.000 2.028 284 C HN 0.581 nan 8.230 nan 0.000 0.477 285 R N 1.770 122.156 120.500 -0.189 0.000 2.117 285 R HA -0.125 4.219 4.340 0.007 0.000 0.243 285 R C 1.298 177.500 176.300 -0.163 0.000 1.143 285 R CA 2.007 57.959 56.100 -0.247 0.000 0.968 285 R CB -0.833 29.346 30.300 -0.202 0.000 0.863 285 R HN 0.453 nan 8.270 nan 0.000 0.444 286 D N -0.671 119.615 120.400 -0.190 0.000 2.355 286 D HA 0.018 4.663 4.640 0.007 0.000 0.218 286 D C 0.258 176.419 176.300 -0.232 0.000 1.004 286 D CA 0.623 54.510 54.000 -0.190 0.000 0.880 286 D CB 0.151 40.840 40.800 -0.185 0.000 0.911 286 D HN 0.356 nan 8.370 nan 0.000 0.528 287 N N -0.956 117.581 118.700 -0.272 0.000 2.082 287 N HA 0.098 4.842 4.740 0.007 0.000 0.228 287 N C 0.696 176.160 175.510 -0.076 0.000 1.341 287 N CA 0.321 53.228 53.050 -0.239 0.000 0.873 287 N CB 1.960 40.154 38.487 -0.489 0.000 1.137 287 N HN 0.040 nan 8.380 nan 0.000 0.505 288 G N 1.946 110.765 108.800 0.030 0.000 2.246 288 G HA2 -0.262 3.702 3.960 0.007 0.000 0.273 288 G HA3 -0.262 3.702 3.960 0.007 0.000 0.273 288 G C -0.215 174.737 174.900 0.087 0.000 1.055 288 G CA 0.133 45.322 45.100 0.149 0.000 0.851 288 G HN 0.237 nan 8.290 nan 0.000 0.500 289 L N -0.261 121.056 121.223 0.158 0.000 2.307 289 L HA 0.566 4.910 4.340 0.007 0.000 0.282 289 L C 1.112 178.059 176.870 0.129 0.000 1.051 289 L CA -1.065 53.829 54.840 0.091 0.000 0.804 289 L CB 1.247 43.365 42.059 0.098 0.000 1.197 289 L HN 0.097 nan 8.230 nan 0.000 0.431 290 L N 3.635 124.854 121.223 -0.007 0.000 2.417 290 L HA 0.240 4.584 4.340 0.007 0.000 0.268 290 L C -0.456 176.355 176.870 -0.098 0.000 1.158 290 L CA -0.358 54.464 54.840 -0.031 0.000 0.819 290 L CB 1.051 43.022 42.059 -0.147 0.000 1.112 290 L HN 0.368 nan 8.230 nan 0.000 0.458 291 L N 2.833 123.972 121.223 -0.140 0.000 2.316 291 L HA 0.345 4.689 4.340 0.007 0.000 0.280 291 L C -0.605 176.065 176.870 -0.334 0.000 1.006 291 L CA -0.234 54.499 54.840 -0.178 0.000 0.836 291 L CB 1.007 43.009 42.059 -0.095 0.000 1.221 291 L HN 0.454 nan 8.230 nan 0.000 0.418 292 H N 5.528 124.280 119.070 -0.529 0.000 2.552 292 H HA 0.554 5.114 4.556 0.007 0.000 0.311 292 H C -0.834 174.323 175.328 -0.284 0.000 1.071 292 H CA -0.587 55.075 56.048 -0.644 0.000 1.307 292 H CB 0.709 29.736 29.762 -1.225 0.000 1.416 292 H HN 0.495 nan 8.280 nan 0.000 0.464 293 I N 5.868 126.073 120.570 -0.607 0.000 2.321 293 I HA 0.119 4.293 4.170 0.007 0.000 0.291 293 I C 0.209 176.113 176.117 -0.356 0.000 0.998 293 I CA -0.381 60.694 61.300 -0.375 0.000 1.227 293 I CB 0.618 38.384 38.000 -0.390 0.000 1.368 293 I HN 0.726 nan 8.210 nan 0.000 0.466 294 H N 7.626 126.547 119.070 -0.247 0.000 2.458 294 H HA 0.330 4.890 4.556 0.007 0.000 0.330 294 H C 0.405 175.651 175.328 -0.137 0.000 1.111 294 H CA -0.511 55.346 56.048 -0.318 0.000 1.245 294 H CB 1.483 31.106 29.762 -0.232 0.000 1.456 294 H HN 0.617 nan 8.280 nan 0.000 0.488 295 R N 3.229 123.539 120.500 -0.317 0.000 2.480 295 R HA 0.399 4.743 4.340 0.007 0.000 0.277 295 R C 0.212 176.545 176.300 0.055 0.000 1.008 295 R CA -0.288 55.830 56.100 0.029 0.000 1.090 295 R CB -0.073 30.190 30.300 -0.062 0.000 1.234 295 R HN 0.407 nan 8.270 nan 0.000 0.549 296 A N 1.675 124.640 122.820 0.241 0.000 2.615 296 A HA -0.054 4.270 4.320 0.007 0.000 0.240 296 A C 0.973 178.596 177.584 0.065 0.000 1.003 296 A CA 1.265 53.429 52.037 0.212 0.000 0.778 296 A CB -0.284 18.788 19.000 0.120 0.000 0.907 296 A HN 0.867 nan 8.150 nan 0.000 0.507 297 M N 0.310 119.948 119.600 0.064 0.000 3.023 297 M HA -0.294 4.190 4.480 0.007 0.000 0.214 297 M C 1.058 177.350 176.300 -0.014 0.000 0.575 297 M CA 1.894 57.185 55.300 -0.014 0.000 0.820 297 M CB -2.066 30.493 32.600 -0.069 0.000 2.925 297 M HN 1.285 nan 8.290 nan 0.000 0.297 298 H N -0.808 118.225 119.070 -0.062 0.000 2.387 298 H HA 0.189 4.749 4.556 0.007 0.000 0.299 298 H C 1.764 177.076 175.328 -0.026 0.000 1.099 298 H CA 1.972 58.008 56.048 -0.021 0.000 1.315 298 H CB -0.492 29.303 29.762 0.056 0.000 1.380 298 H HN 0.499 nan 8.280 nan 0.000 0.513 299 A N 1.303 123.632 122.820 -0.818 0.000 2.019 299 A HA -0.113 4.211 4.320 0.007 0.000 0.219 299 A C 2.579 180.017 177.584 -0.244 0.000 1.164 299 A CA 1.497 53.172 52.037 -0.603 0.000 0.644 299 A CB -0.939 17.755 19.000 -0.510 0.000 0.805 299 A HN 0.370 nan 8.150 nan 0.000 0.449 300 V N -0.313 119.505 119.914 -0.160 0.000 2.469 300 V HA -0.277 3.847 4.120 0.007 0.000 0.251 300 V C 2.196 178.261 176.094 -0.048 0.000 1.064 300 V CA 2.242 64.494 62.300 -0.079 0.000 1.066 300 V CB -0.607 31.180 31.823 -0.059 0.000 0.667 300 V HN 0.617 nan 8.190 nan 0.000 0.461 301 I N 0.309 120.847 120.570 -0.054 0.000 3.339 301 I HA 0.021 4.195 4.170 0.007 0.000 0.285 301 I C 1.684 177.796 176.117 -0.009 0.000 1.201 301 I CA 0.907 62.191 61.300 -0.027 0.000 1.434 301 I CB -0.045 37.946 38.000 -0.015 0.000 1.152 301 I HN 0.430 nan 8.210 nan 0.000 0.443 302 D N -0.235 120.153 120.400 -0.021 0.000 2.433 302 D HA -0.032 4.612 4.640 0.007 0.000 0.211 302 D C 1.865 178.161 176.300 -0.008 0.000 1.114 302 D CA 0.010 54.014 54.000 0.006 0.000 0.837 302 D CB 0.025 40.858 40.800 0.056 0.000 0.984 302 D HN -0.062 nan 8.370 nan 0.000 0.505 303 R N 0.364 120.840 120.500 -0.039 0.000 2.062 303 R HA 0.027 4.372 4.340 0.007 0.000 0.229 303 R C 0.527 176.851 176.300 0.040 0.000 1.128 303 R CA 1.219 57.304 56.100 -0.026 0.000 0.960 303 R CB -0.310 29.949 30.300 -0.068 0.000 0.855 303 R HN 0.037 nan 8.270 nan 0.000 0.432 304 Q N 0.416 120.252 119.800 0.059 0.000 2.340 304 Q HA 0.064 4.408 4.340 0.007 0.000 0.249 304 Q C 0.480 176.555 176.000 0.125 0.000 0.957 304 Q CA 0.155 56.010 55.803 0.088 0.000 0.882 304 Q CB 1.135 29.931 28.738 0.097 0.000 1.235 304 Q HN 0.260 nan 8.270 nan 0.000 0.439 305 R N 2.002 122.574 120.500 0.119 0.000 2.153 305 R HA -0.085 4.259 4.340 0.007 0.000 0.218 305 R C 1.281 177.657 176.300 0.126 0.000 1.072 305 R CA 1.240 57.418 56.100 0.130 0.000 0.990 305 R CB 0.288 30.651 30.300 0.105 0.000 0.889 305 R HN 0.668 nan 8.270 nan 0.000 0.452 306 N N -1.022 117.756 118.700 0.130 0.000 2.395 306 N HA -0.117 4.627 4.740 0.007 0.000 0.175 306 N C -0.241 175.399 175.510 0.218 0.000 1.029 306 N CA 0.833 53.968 53.050 0.141 0.000 0.897 306 N CB 0.028 38.586 38.487 0.117 0.000 0.991 306 N HN 0.224 nan 8.380 nan 0.000 0.441 307 H N -1.119 118.022 119.070 0.119 0.000 2.954 307 H HA 0.596 5.156 4.556 0.007 0.000 0.361 307 H C 0.091 175.535 175.328 0.192 0.000 1.122 307 H CA 0.480 56.631 56.048 0.172 0.000 1.217 307 H CB 1.564 31.413 29.762 0.145 0.000 1.776 307 H HN 0.420 nan 8.280 nan 0.000 0.533 308 G N 2.434 111.133 108.800 -0.169 0.000 2.280 308 G HA2 -0.006 3.958 3.960 0.007 0.000 0.277 308 G HA3 -0.006 3.958 3.960 0.007 0.000 0.277 308 G C -1.548 173.354 174.900 0.002 0.000 1.288 308 G CA -0.378 44.654 45.100 -0.114 0.000 1.075 308 G HN 0.633 nan 8.290 nan 0.000 0.480 309 I N 0.968 121.517 120.570 -0.035 0.000 2.509 309 I HA 0.376 4.550 4.170 0.007 0.000 0.293 309 I C 0.403 176.571 176.117 0.084 0.000 1.020 309 I CA -0.899 60.402 61.300 0.003 0.000 1.088 309 I CB 1.974 39.922 38.000 -0.087 0.000 1.267 309 I HN 0.652 nan 8.210 nan 0.000 0.430 310 H N 4.668 123.762 119.070 0.040 0.000 2.629 310 H HA 0.042 4.601 4.556 0.007 0.000 0.357 310 H C 0.517 175.924 175.328 0.131 0.000 1.121 310 H CA 0.280 56.394 56.048 0.110 0.000 1.406 310 H CB 1.076 30.904 29.762 0.109 0.000 1.456 310 H HN 0.670 nan 8.280 nan 0.000 0.579 311 F N 5.114 124.784 119.950 -0.466 0.000 2.192 311 F HA -0.258 4.273 4.527 0.007 0.000 0.301 311 F C 2.645 178.349 175.800 -0.160 0.000 1.079 311 F CA 1.920 59.742 58.000 -0.296 0.000 1.303 311 F CB -0.094 38.641 39.000 -0.443 0.000 1.024 311 F HN 0.681 nan 8.300 nan 0.000 0.494 312 R N -0.315 120.231 120.500 0.077 0.000 2.105 312 R HA -0.128 4.216 4.340 0.007 0.000 0.239 312 R C 1.804 178.080 176.300 -0.040 0.000 1.135 312 R CA 1.985 58.141 56.100 0.094 0.000 0.967 312 R CB -1.407 29.183 30.300 0.483 0.000 0.861 312 R HN 0.289 nan 8.270 nan 0.000 0.442 313 V N 1.960 121.883 119.914 0.016 0.000 2.307 313 V HA -0.163 3.961 4.120 0.007 0.000 0.245 313 V C 2.450 178.561 176.094 0.028 0.000 1.045 313 V CA 1.536 63.845 62.300 0.016 0.000 1.024 313 V CB -0.418 31.397 31.823 -0.013 0.000 0.651 313 V HN 0.288 nan 8.190 nan 0.000 0.449 314 L N 0.108 121.301 121.223 -0.051 0.000 2.353 314 L HA -0.117 4.227 4.340 0.007 0.000 0.220 314 L C 2.506 179.272 176.870 -0.174 0.000 1.133 314 L CA 1.213 56.077 54.840 0.040 0.000 0.798 314 L CB -0.680 41.407 42.059 0.046 0.000 0.922 314 L HN 0.375 nan 8.230 nan 0.000 0.445 315 A N -0.154 122.333 122.820 -0.554 0.000 1.911 315 A HA -0.072 4.252 4.320 0.007 0.000 0.212 315 A C 2.317 179.790 177.584 -0.184 0.000 1.189 315 A CA 0.607 52.326 52.037 -0.529 0.000 0.639 315 A CB -0.093 18.451 19.000 -0.760 0.000 0.839 315 A HN 0.199 nan 8.150 nan 0.000 0.449 316 K N 0.159 120.542 120.400 -0.029 0.000 2.063 316 K HA -0.122 4.203 4.320 0.007 0.000 0.208 316 K C 2.296 178.944 176.600 0.081 0.000 1.048 316 K CA 1.174 57.573 56.287 0.187 0.000 0.928 316 K CB -0.334 32.303 32.500 0.229 0.000 0.713 316 K HN 0.429 nan 8.250 nan 0.000 0.442 317 A N 2.042 124.890 122.820 0.046 0.000 1.865 317 A HA -0.176 4.148 4.320 0.007 0.000 0.217 317 A C 2.077 179.639 177.584 -0.037 0.000 1.191 317 A CA 1.190 53.203 52.037 -0.039 0.000 0.623 317 A CB -0.675 18.319 19.000 -0.009 0.000 0.826 317 A HN 0.253 nan 8.150 nan 0.000 0.444 318 L N -0.260 120.982 121.223 0.031 0.000 2.083 318 L HA -0.138 4.206 4.340 0.007 0.000 0.209 318 L C 2.464 179.214 176.870 -0.201 0.000 1.083 318 L CA 2.373 57.132 54.840 -0.135 0.000 0.752 318 L CB -0.885 40.832 42.059 -0.569 0.000 0.899 318 L HN 0.572 nan 8.230 nan 0.000 0.433 319 R N -0.620 119.739 120.500 -0.235 0.000 2.120 319 R HA -0.176 4.168 4.340 0.007 0.000 0.234 319 R C 2.251 178.392 176.300 -0.266 0.000 1.123 319 R CA 1.697 57.602 56.100 -0.325 0.000 0.975 319 R CB -0.077 29.887 30.300 -0.560 0.000 0.866 319 R HN 0.370 nan 8.270 nan 0.000 0.446 320 M N -1.080 118.386 119.600 -0.223 0.000 2.193 320 M HA -0.061 4.423 4.480 0.007 0.000 0.265 320 M C 2.440 178.680 176.300 -0.100 0.000 1.071 320 M CA 1.391 56.505 55.300 -0.310 0.000 1.140 320 M CB -0.037 32.130 32.600 -0.722 0.000 1.369 320 M HN 0.120 nan 8.290 nan 0.000 0.423 321 S N -0.226 115.446 115.700 -0.046 0.000 2.356 321 S HA 0.080 4.554 4.470 0.007 0.000 0.223 321 S C 0.835 175.463 174.600 0.047 0.000 1.032 321 S CA 1.315 59.567 58.200 0.087 0.000 1.005 321 S CB -0.290 63.035 63.200 0.209 0.000 0.867 321 S HN 0.637 nan 8.310 nan 0.000 0.449 322 G N -1.651 107.129 108.800 -0.034 0.000 2.760 322 G HA2 0.432 4.396 3.960 0.007 0.000 0.540 322 G HA3 0.432 4.396 3.960 0.007 0.000 0.540 322 G C -0.369 174.463 174.900 -0.114 0.000 1.476 322 G CA -0.429 44.627 45.100 -0.074 0.000 0.949 322 G HN 1.031 nan 8.290 nan 0.000 0.633 323 G N 0.444 109.154 108.800 -0.149 0.000 2.691 323 G HA2 0.586 4.550 3.960 0.007 0.000 0.298 323 G HA3 0.586 4.550 3.960 0.007 0.000 0.298 323 G C -0.204 174.611 174.900 -0.143 0.000 1.471 323 G CA 0.184 45.182 45.100 -0.171 0.000 0.912 323 G HN 0.367 nan 8.290 nan 0.000 0.553 324 D N -0.329 119.994 120.400 -0.127 0.000 2.277 324 D HA 0.086 4.730 4.640 0.007 0.000 0.209 324 D C 0.327 176.694 176.300 0.112 0.000 0.970 324 D CA 1.043 55.023 54.000 -0.033 0.000 0.874 324 D CB 0.334 41.109 40.800 -0.041 0.000 0.982 324 D HN 0.565 nan 8.370 nan 0.000 0.504 325 H N -0.616 118.326 119.070 -0.214 0.000 2.690 325 H HA 0.515 5.075 4.556 0.006 0.000 0.368 325 H C -1.135 173.979 175.328 -0.356 0.000 1.150 325 H CA -1.029 54.866 56.048 -0.254 0.000 1.174 325 H CB 2.691 32.288 29.762 -0.274 0.000 1.684 325 H HN -0.117 nan 8.280 nan 0.000 0.538 326 L N 2.314 123.447 121.223 -0.151 0.000 2.436 326 L HA 0.223 4.567 4.340 0.007 0.000 0.268 326 L C -0.616 176.198 176.870 -0.094 0.000 0.974 326 L CA -0.424 54.312 54.840 -0.174 0.000 0.826 326 L CB 1.485 43.447 42.059 -0.161 0.000 1.291 326 L HN 0.708 nan 8.230 nan 0.000 0.406 327 H N 2.598 121.508 119.070 -0.266 0.000 3.034 327 H HA 0.106 4.666 4.556 0.007 0.000 0.324 327 H C 0.404 175.609 175.328 -0.205 0.000 1.015 327 H CA 0.872 56.768 56.048 -0.253 0.000 1.429 327 H CB 0.965 30.504 29.762 -0.372 0.000 1.429 327 H HN 0.776 nan 8.280 nan 0.000 0.585 328 S N 2.010 117.660 115.700 -0.083 0.000 2.526 328 S HA 0.277 4.751 4.470 0.007 0.000 0.220 328 S C 0.998 175.660 174.600 0.103 0.000 1.017 328 S CA 0.125 58.392 58.200 0.112 0.000 0.930 328 S CB 1.039 64.423 63.200 0.306 0.000 0.856 328 S HN 1.070 nan 8.310 nan 0.000 0.497 329 G N 1.022 109.792 108.800 -0.049 0.000 2.699 329 G HA2 -0.092 3.872 3.960 0.007 0.000 0.686 329 G HA3 -0.092 3.872 3.960 0.007 0.000 0.686 329 G C 0.283 175.239 174.900 0.094 0.000 1.301 329 G CA 0.030 45.127 45.100 -0.004 0.000 0.816 329 G HN 0.884 nan 8.290 nan 0.000 0.595 330 T N -2.672 111.905 114.554 0.039 0.000 2.990 330 T HA 0.415 4.769 4.350 0.007 0.000 0.249 330 T C 1.952 176.704 174.700 0.087 0.000 1.039 330 T CA 1.475 63.609 62.100 0.057 0.000 1.036 330 T CB 0.336 69.135 68.868 -0.115 0.000 0.994 330 T HN 2.251 nan 8.240 nan 0.000 0.489 331 V N 0.765 120.708 119.914 0.049 0.000 0.516 331 V HA -0.345 3.779 4.120 0.007 0.000 0.092 331 V C 2.168 178.280 176.094 0.031 0.000 2.243 331 V CA 2.017 64.335 62.300 0.030 0.000 3.573 331 V CB -1.951 29.873 31.823 0.001 0.000 0.862 331 V HN 0.637 nan 8.190 nan 0.000 0.902 332 V N -1.107 118.813 119.914 0.011 0.000 3.354 332 V HA 0.592 4.717 4.120 0.007 0.000 0.258 332 V C 1.394 177.453 176.094 -0.057 0.000 1.159 332 V CA 1.506 63.829 62.300 0.039 0.000 1.125 332 V CB -0.295 31.599 31.823 0.118 0.000 0.774 332 V HN 0.943 nan 8.190 nan 0.000 0.464 333 G N 1.354 110.016 108.800 -0.231 0.000 2.504 333 G HA2 0.234 4.198 3.960 0.007 0.000 0.257 333 G HA3 0.234 4.198 3.960 0.007 0.000 0.257 333 G C 0.795 175.309 174.900 -0.643 0.000 1.451 333 G CA 0.063 44.898 45.100 -0.443 0.000 1.059 333 G HN 0.525 nan 8.290 nan 0.000 0.550 334 K N -1.231 118.573 120.400 -0.992 0.000 2.439 334 K HA 0.109 4.433 4.320 0.007 0.000 0.197 334 K C 0.059 176.458 176.600 -0.335 0.000 1.041 334 K CA 0.509 56.220 56.287 -0.961 0.000 0.970 334 K CB -0.278 31.744 32.500 -0.796 0.000 0.773 334 K HN 0.148 nan 8.250 nan 0.000 0.479 335 L N 2.466 123.553 121.223 -0.226 0.000 2.334 335 L HA 0.244 4.588 4.340 0.007 0.000 0.276 335 L C -0.387 176.453 176.870 -0.050 0.000 1.014 335 L CA -1.247 53.530 54.840 -0.106 0.000 0.815 335 L CB 1.763 43.776 42.059 -0.077 0.000 1.268 335 L HN 0.131 nan 8.230 nan 0.000 0.428 336 E N 1.260 121.446 120.200 -0.023 0.000 2.459 336 E HA 0.421 4.776 4.350 0.007 0.000 0.264 336 E C 0.043 176.666 176.600 0.039 0.000 1.055 336 E CA 0.267 56.675 56.400 0.014 0.000 0.957 336 E CB 0.587 30.291 29.700 0.006 0.000 0.952 336 E HN 0.753 nan 8.360 nan 0.000 0.448 337 G N 2.363 111.203 108.800 0.066 0.000 2.213 337 G HA2 0.061 4.025 3.960 0.007 0.000 0.249 337 G HA3 0.061 4.025 3.960 0.007 0.000 0.249 337 G C -1.187 173.757 174.900 0.075 0.000 2.618 337 G CA -0.731 44.426 45.100 0.095 0.000 0.788 337 G HN 0.587 nan 8.290 nan 0.000 0.498 338 E N 2.307 122.559 120.200 0.087 0.000 2.392 338 E HA 0.129 4.483 4.350 0.007 0.000 0.264 338 E C 1.400 178.002 176.600 0.003 0.000 1.024 338 E CA -0.536 55.898 56.400 0.056 0.000 0.903 338 E CB 0.949 30.695 29.700 0.077 0.000 0.963 338 E HN 0.577 nan 8.360 nan 0.000 0.432 339 R N 3.350 123.836 120.500 -0.023 0.000 2.073 339 R HA -0.159 4.185 4.340 0.007 0.000 0.234 339 R C 1.449 177.680 176.300 -0.116 0.000 1.134 339 R CA 1.408 57.460 56.100 -0.080 0.000 0.952 339 R CB 0.098 30.361 30.300 -0.062 0.000 0.850 339 R HN 0.506 nan 8.270 nan 0.000 0.433 340 E N 0.207 120.363 120.200 -0.074 0.000 2.047 340 E HA -0.127 4.227 4.350 0.007 0.000 0.191 340 E C 2.124 178.662 176.600 -0.103 0.000 0.987 340 E CA 1.024 57.377 56.400 -0.079 0.000 0.799 340 E CB -0.457 29.217 29.700 -0.044 0.000 0.752 340 E HN 0.164 nan 8.360 nan 0.000 0.449 341 V N 1.394 121.269 119.914 -0.066 0.000 2.287 341 V HA -0.280 3.844 4.120 0.007 0.000 0.248 341 V C 2.388 178.274 176.094 -0.347 0.000 1.053 341 V CA 2.258 64.536 62.300 -0.037 0.000 1.027 341 V CB -0.739 31.175 31.823 0.151 0.000 0.646 341 V HN 0.315 nan 8.190 nan 0.000 0.447 342 T N 0.087 114.318 114.554 -0.540 0.000 2.652 342 T HA -0.195 4.159 4.350 0.007 0.000 0.267 342 T C 1.869 176.100 174.700 -0.783 0.000 1.039 342 T CA 1.761 63.184 62.100 -1.128 0.000 1.153 342 T CB -0.366 68.209 68.868 -0.490 0.000 0.863 342 T HN 0.295 nan 8.240 nan 0.000 0.428 343 L N 0.567 121.546 121.223 -0.407 0.000 2.129 343 L HA -0.114 4.231 4.340 0.007 0.000 0.212 343 L C 2.795 179.568 176.870 -0.162 0.000 1.087 343 L CA 1.423 56.111 54.840 -0.253 0.000 0.757 343 L CB -0.752 41.198 42.059 -0.182 0.000 0.896 343 L HN 0.375 nan 8.230 nan 0.000 0.434 344 G N 0.265 108.965 108.800 -0.167 0.000 2.414 344 G HA2 -0.295 3.669 3.960 0.007 0.000 0.215 344 G HA3 -0.295 3.669 3.960 0.007 0.000 0.215 344 G C 1.270 176.232 174.900 0.104 0.000 1.188 344 G CA 0.811 45.900 45.100 -0.019 0.000 0.783 344 G HN 0.464 nan 8.290 nan 0.000 0.537 345 F N 1.118 121.175 119.950 0.177 0.000 2.365 345 F HA 0.159 4.690 4.527 0.006 0.000 0.300 345 F C 2.140 178.048 175.800 0.180 0.000 1.090 345 F CA 0.009 58.130 58.000 0.202 0.000 1.408 345 F CB -1.017 38.146 39.000 0.272 0.000 1.060 345 F HN 0.006 nan 8.300 nan 0.000 0.534 346 V N 1.257 121.364 119.914 0.321 0.000 2.343 346 V HA -0.257 3.867 4.120 0.007 0.000 0.247 346 V C 2.105 178.314 176.094 0.192 0.000 1.051 346 V CA 2.309 64.780 62.300 0.284 0.000 1.036 346 V CB -0.730 31.211 31.823 0.197 0.000 0.654 346 V HN 0.224 nan 8.190 nan 0.000 0.451 347 D N -0.116 120.373 120.400 0.149 0.000 2.219 347 D HA -0.088 4.556 4.640 0.007 0.000 0.205 347 D C 2.067 178.484 176.300 0.194 0.000 0.970 347 D CA 0.981 55.066 54.000 0.143 0.000 0.851 347 D CB -0.141 40.729 40.800 0.117 0.000 0.943 347 D HN 0.345 nan 8.370 nan 0.000 0.488 348 L N -0.362 121.012 121.223 0.252 0.000 2.156 348 L HA -0.061 4.283 4.340 0.007 0.000 0.208 348 L C 2.398 179.393 176.870 0.207 0.000 1.095 348 L CA 0.674 55.726 54.840 0.353 0.000 0.770 348 L CB -0.198 42.084 42.059 0.373 0.000 0.914 348 L HN 0.033 nan 8.230 nan 0.000 0.439 349 M N -1.229 118.427 119.600 0.093 0.000 2.200 349 M HA -0.110 4.374 4.480 0.007 0.000 0.265 349 M C 2.310 178.515 176.300 -0.158 0.000 1.066 349 M CA 1.603 56.855 55.300 -0.080 0.000 1.127 349 M CB -0.115 32.500 32.600 0.025 0.000 1.379 349 M HN 0.115 nan 8.290 nan 0.000 0.420 350 R N -0.396 120.083 120.500 -0.035 0.000 2.128 350 R HA 0.083 4.427 4.340 0.007 0.000 0.211 350 R C 0.002 176.288 176.300 -0.022 0.000 1.067 350 R CA 0.447 56.529 56.100 -0.029 0.000 1.010 350 R CB 0.144 30.467 30.300 0.038 0.000 0.922 350 R HN 0.284 nan 8.270 nan 0.000 0.457 351 D N 0.111 120.539 120.400 0.048 0.000 2.340 351 D HA 0.023 4.667 4.640 0.007 0.000 0.251 351 D C 0.247 176.667 176.300 0.201 0.000 1.080 351 D CA -0.171 53.903 54.000 0.124 0.000 0.971 351 D CB 1.274 42.173 40.800 0.166 0.000 1.137 351 D HN -0.130 nan 8.370 nan 0.000 0.475 352 D N -1.081 119.457 120.400 0.230 0.000 2.213 352 D HA -0.078 4.566 4.640 0.007 0.000 0.205 352 D C -0.583 175.965 176.300 0.414 0.000 0.961 352 D CA 0.768 54.952 54.000 0.306 0.000 0.853 352 D CB 0.275 41.210 40.800 0.225 0.000 0.967 352 D HN 0.305 nan 8.370 nan 0.000 0.496 353 Y N -0.410 120.007 120.300 0.195 0.000 2.421 353 Y HA 0.468 5.022 4.550 0.006 0.000 0.339 353 Y C -1.522 174.455 175.900 0.130 0.000 0.996 353 Y CA -0.955 57.227 58.100 0.136 0.000 1.046 353 Y CB 1.818 40.329 38.460 0.085 0.000 1.226 353 Y HN -0.359 nan 8.280 nan 0.000 0.445 354 V N 5.828 125.734 119.914 -0.014 0.000 2.447 354 V HA 0.294 4.418 4.120 0.007 0.000 0.292 354 V C -0.513 175.567 176.094 -0.023 0.000 1.021 354 V CA -1.040 61.300 62.300 0.066 0.000 0.850 354 V CB 1.387 33.274 31.823 0.107 0.000 1.005 354 V HN 0.689 nan 8.190 nan 0.000 0.426 355 E N 2.697 122.956 120.200 0.099 0.000 2.383 355 E HA 0.124 4.478 4.350 0.007 0.000 0.264 355 E C 0.091 176.715 176.600 0.040 0.000 1.050 355 E CA -0.420 56.035 56.400 0.093 0.000 0.896 355 E CB 1.165 30.949 29.700 0.140 0.000 0.982 355 E HN 0.606 nan 8.360 nan 0.000 0.424 356 K N 1.909 122.326 120.400 0.028 0.000 2.524 356 K HA -0.123 4.201 4.320 0.007 0.000 0.279 356 K C -0.589 175.999 176.600 -0.019 0.000 0.993 356 K CA 0.595 56.883 56.287 0.000 0.000 1.030 356 K CB 0.340 32.838 32.500 -0.003 0.000 0.891 356 K HN 0.298 nan 8.250 nan 0.000 0.488 357 D N 3.649 124.016 120.400 -0.056 0.000 2.362 357 D HA 0.152 4.796 4.640 0.007 0.000 0.232 357 D C 0.141 176.362 176.300 -0.131 0.000 1.329 357 D CA -0.484 53.475 54.000 -0.069 0.000 0.944 357 D CB 0.545 41.327 40.800 -0.031 0.000 1.471 357 D HN 0.524 nan 8.370 nan 0.000 0.533 358 R N 0.848 121.238 120.500 -0.185 0.000 2.152 358 R HA -0.080 4.264 4.340 0.007 0.000 0.232 358 R C 1.894 178.070 176.300 -0.206 0.000 1.117 358 R CA 1.198 57.125 56.100 -0.289 0.000 0.981 358 R CB -0.594 29.535 30.300 -0.284 0.000 0.870 358 R HN 0.526 nan 8.270 nan 0.000 0.451 359 S N 0.364 115.989 115.700 -0.125 0.000 2.419 359 S HA -0.108 4.366 4.470 0.007 0.000 0.233 359 S C 1.633 176.188 174.600 -0.074 0.000 1.016 359 S CA 0.835 58.984 58.200 -0.085 0.000 0.974 359 S CB -0.036 63.130 63.200 -0.058 0.000 0.786 359 S HN 0.271 nan 8.310 nan 0.000 0.492 360 R N 0.185 120.639 120.500 -0.078 0.000 2.507 360 R HA 0.323 4.667 4.340 0.007 0.000 0.298 360 R C 1.318 177.597 176.300 -0.036 0.000 0.999 360 R CA 0.352 56.422 56.100 -0.050 0.000 1.082 360 R CB 0.121 30.400 30.300 -0.034 0.000 1.246 360 R HN 0.558 nan 8.270 nan 0.000 0.553 361 G N 1.481 110.221 108.800 -0.100 0.000 2.168 361 G HA2 -0.292 3.672 3.960 0.007 0.000 0.263 361 G HA3 -0.292 3.672 3.960 0.007 0.000 0.263 361 G C 0.207 175.095 174.900 -0.020 0.000 0.977 361 G CA -0.017 45.032 45.100 -0.085 0.000 0.659 361 G HN 0.311 nan 8.290 nan 0.000 0.533 362 I N 1.108 121.635 120.570 -0.071 0.000 2.278 362 I HA 0.260 4.434 4.170 0.007 0.000 0.296 362 I C 1.329 177.390 176.117 -0.093 0.000 1.121 362 I CA -0.747 60.566 61.300 0.022 0.000 1.267 362 I CB 0.251 38.272 38.000 0.036 0.000 1.447 362 I HN 0.095 nan 8.210 nan 0.000 0.509 363 Y N 5.263 125.469 120.300 -0.157 0.000 2.516 363 Y HA 0.122 4.675 4.550 0.006 0.000 0.291 363 Y C 0.246 175.760 175.900 -0.643 0.000 1.131 363 Y CA 0.450 58.291 58.100 -0.432 0.000 1.281 363 Y CB -0.148 37.918 38.460 -0.656 0.000 1.013 363 Y HN 0.298 nan 8.280 nan 0.000 0.554 364 F N -1.846 118.197 119.950 0.156 0.000 2.588 364 F HA 0.354 4.885 4.527 0.007 0.000 0.310 364 F C 0.171 175.958 175.800 -0.022 0.000 1.082 364 F CA -1.727 56.317 58.000 0.074 0.000 0.929 364 F CB 1.077 40.107 39.000 0.050 0.000 1.254 364 F HN -0.498 nan 8.300 nan 0.000 0.455 365 T N 2.064 116.698 114.554 0.134 0.000 2.817 365 T HA 0.146 4.500 4.350 0.007 0.000 0.295 365 T C -0.303 174.286 174.700 -0.185 0.000 0.958 365 T CA 0.103 62.166 62.100 -0.061 0.000 1.157 365 T CB 0.269 69.097 68.868 -0.068 0.000 0.898 365 T HN 0.389 nan 8.240 nan 0.000 0.536 366 Q N 3.108 122.717 119.800 -0.319 0.000 2.347 366 Q HA 0.324 4.668 4.340 0.007 0.000 0.262 366 Q C -1.215 174.386 176.000 -0.665 0.000 0.980 366 Q CA -0.668 54.846 55.803 -0.483 0.000 0.867 366 Q CB 1.098 29.565 28.738 -0.450 0.000 1.242 366 Q HN 0.504 nan 8.270 nan 0.000 0.453 367 D N 4.047 124.083 120.400 -0.607 0.000 2.414 367 D HA 0.250 4.894 4.640 0.007 0.000 0.232 367 D C -1.101 175.040 176.300 -0.265 0.000 1.070 367 D CA -0.282 53.493 54.000 -0.374 0.000 0.839 367 D CB 0.322 41.032 40.800 -0.151 0.000 1.079 367 D HN 0.453 nan 8.370 nan 0.000 0.521 371 M N 4.019 123.690 119.600 0.119 0.000 2.261 371 M HA 0.141 4.625 4.480 0.007 0.000 0.350 371 M C -2.570 173.707 176.300 -0.039 0.000 1.343 371 M CA -0.604 54.724 55.300 0.045 0.000 1.003 371 M CB 0.191 32.838 32.600 0.079 0.000 1.848 371 M HN -0.125 nan 8.290 nan 0.000 0.456 372 P HA 0.117 nan 4.420 nan 0.000 0.270 372 P C -0.607 176.598 177.300 -0.159 0.000 1.227 372 P CA -0.115 62.942 63.100 -0.071 0.000 0.788 372 P CB 0.340 32.011 31.700 -0.048 0.000 0.926 373 G N 0.299 109.026 108.800 -0.121 0.000 2.395 373 G HA2 0.441 4.405 3.960 0.007 0.000 0.283 373 G HA3 0.441 4.405 3.960 0.007 0.000 0.283 373 G C -0.624 174.197 174.900 -0.131 0.000 1.178 373 G CA -0.410 44.593 45.100 -0.162 0.000 0.837 373 G HN 0.333 nan 8.290 nan 0.000 0.518 374 V N 3.198 123.007 119.914 -0.175 0.000 2.546 374 V HA 0.278 4.402 4.120 0.007 0.000 0.284 374 V C 0.586 176.638 176.094 -0.070 0.000 1.050 374 V CA -0.501 61.725 62.300 -0.124 0.000 0.981 374 V CB 1.455 33.172 31.823 -0.176 0.000 0.990 374 V HN 0.823 nan 8.190 nan 0.000 0.474 375 M N 8.483 128.056 119.600 -0.044 0.000 2.120 375 M HA 0.371 4.855 4.480 0.007 0.000 0.354 375 M C -2.364 173.857 176.300 -0.132 0.000 1.287 375 M CA -1.615 53.635 55.300 -0.085 0.000 1.103 375 M CB 1.290 33.806 32.600 -0.141 0.000 1.623 375 M HN 0.385 nan 8.290 nan 0.000 0.471 376 P HA 0.078 nan 4.420 nan 0.000 0.271 376 P C -1.224 175.889 177.300 -0.312 0.000 1.220 376 P CA -0.139 62.887 63.100 -0.123 0.000 0.768 376 P CB 0.575 32.278 31.700 0.005 0.000 0.848 377 V N 3.498 123.206 119.914 -0.345 0.000 2.417 377 V HA 0.551 4.675 4.120 0.007 0.000 0.291 377 V C 0.442 176.200 176.094 -0.560 0.000 1.024 377 V CA -0.732 61.286 62.300 -0.470 0.000 0.861 377 V CB 1.400 32.934 31.823 -0.480 0.000 0.985 377 V HN 0.678 nan 8.190 nan 0.000 0.436 378 A N 3.882 126.338 122.820 -0.605 0.000 2.271 378 A HA 0.858 5.182 4.320 0.007 0.000 0.317 378 A C -0.128 177.187 177.584 -0.450 0.000 1.245 378 A CA -0.340 51.370 52.037 -0.544 0.000 0.857 378 A CB 1.259 19.809 19.000 -0.750 0.000 1.175 378 A HN 0.873 nan 8.150 nan 0.000 0.512 379 S N 1.583 117.078 115.700 -0.342 0.000 2.537 379 S HA 0.751 5.225 4.470 0.007 0.000 0.271 379 S C -0.554 173.924 174.600 -0.204 0.000 1.148 379 S CA 0.470 58.493 58.200 -0.295 0.000 0.868 379 S CB 1.333 64.410 63.200 -0.204 0.000 1.115 379 S HN 2.659 nan 8.310 nan 0.000 0.461 380 G N 1.496 110.163 108.800 -0.222 0.000 3.353 380 G HA2 0.446 4.410 3.960 0.007 0.000 0.682 380 G HA3 0.446 4.410 3.960 0.007 0.000 0.682 380 G C 0.881 175.615 174.900 -0.276 0.000 1.192 380 G CA 0.352 45.344 45.100 -0.180 0.000 1.111 380 G HN 2.208 nan 8.290 nan 0.000 0.493 381 G N 0.441 109.102 108.800 -0.231 0.000 2.249 381 G HA2 -0.006 3.958 3.960 0.007 0.000 0.273 381 G HA3 -0.006 3.958 3.960 0.007 0.000 0.273 381 G C 0.625 175.392 174.900 -0.221 0.000 1.036 381 G CA 1.099 46.052 45.100 -0.245 0.000 0.824 381 G HN 2.283 nan 8.290 nan 0.000 0.504 382 I N -2.386 118.033 120.570 -0.252 0.000 2.676 382 I HA 0.975 5.149 4.170 0.007 0.000 0.309 382 I C 0.259 176.481 176.117 0.175 0.000 0.990 382 I CA -1.336 59.810 61.300 -0.256 0.000 1.168 382 I CB 1.688 39.458 38.000 -0.384 0.000 1.343 382 I HN 0.341 nan 8.210 nan 0.000 0.482 383 H N 0.974 120.407 119.070 0.604 0.000 2.928 383 H HA 0.430 4.990 4.556 0.007 0.000 0.285 383 H C 0.535 176.052 175.328 0.316 0.000 1.438 383 H CA -0.418 55.822 56.048 0.319 0.000 1.176 383 H CB 0.425 30.141 29.762 -0.077 0.000 1.864 383 H HN 0.327 nan 8.280 nan 0.000 0.567 384 V N -2.958 117.136 119.914 0.299 0.000 2.469 384 V HA -0.208 3.916 4.120 0.007 0.000 0.251 384 V C 1.348 177.455 176.094 0.022 0.000 1.064 384 V CA 1.747 64.049 62.300 0.003 0.000 1.066 384 V CB -1.235 30.484 31.823 -0.174 0.000 0.667 384 V HN 0.752 nan 8.190 nan 0.000 0.461 385 W N -0.136 121.351 121.300 0.312 0.000 2.425 385 W HA 0.020 4.684 4.660 0.007 0.000 0.277 385 W C 2.699 179.202 176.519 -0.027 0.000 1.231 385 W CA 1.228 58.636 57.345 0.104 0.000 1.248 385 W CB -0.479 29.050 29.460 0.116 0.000 1.117 385 W HN 0.339 nan 8.180 nan 0.000 0.568 386 H N -0.662 118.557 119.070 0.249 0.000 2.529 386 H HA -0.045 4.515 4.556 0.007 0.000 0.277 386 H C 1.906 177.335 175.328 0.168 0.000 0.999 386 H CA 1.226 57.364 56.048 0.150 0.000 1.256 386 H CB -0.388 29.399 29.762 0.042 0.000 1.402 386 H HN 0.177 nan 8.280 nan 0.000 0.566 387 M N 1.720 121.478 119.600 0.265 0.000 2.088 387 M HA -0.110 4.374 4.480 0.007 0.000 0.256 387 M C -0.990 175.413 176.300 0.171 0.000 1.071 387 M CA 1.816 57.243 55.300 0.212 0.000 1.097 387 M CB -0.885 31.778 32.600 0.105 0.000 1.315 387 M HN 0.083 nan 8.290 nan 0.000 0.406 388 P HA -0.021 nan 4.420 nan 0.000 0.215 388 P C 1.220 178.593 177.300 0.121 0.000 1.157 388 P CA 2.202 65.371 63.100 0.116 0.000 0.863 388 P CB -0.438 31.326 31.700 0.106 0.000 0.787 389 A N -0.429 122.475 122.820 0.140 0.000 1.917 389 A HA -0.210 4.114 4.320 0.007 0.000 0.219 389 A C 2.252 179.908 177.584 0.120 0.000 1.182 389 A CA 1.760 53.868 52.037 0.120 0.000 0.633 389 A CB -1.777 17.313 19.000 0.149 0.000 0.819 389 A HN 0.121 nan 8.150 nan 0.000 0.448 390 L N -0.766 120.571 121.223 0.188 0.000 2.005 390 L HA -0.138 4.206 4.340 0.007 0.000 0.207 390 L C 2.486 179.521 176.870 0.274 0.000 1.072 390 L CA 1.148 56.153 54.840 0.274 0.000 0.744 390 L CB -0.620 41.606 42.059 0.279 0.000 0.895 390 L HN 0.235 nan 8.230 nan 0.000 0.433 391 V N -0.294 119.737 119.914 0.193 0.000 2.568 391 V HA -0.270 3.855 4.120 0.007 0.000 0.253 391 V C 2.534 178.692 176.094 0.107 0.000 1.072 391 V CA 1.707 64.098 62.300 0.152 0.000 1.084 391 V CB -0.589 31.302 31.823 0.112 0.000 0.676 391 V HN 0.481 nan 8.190 nan 0.000 0.469 392 E N 0.390 120.634 120.200 0.074 0.000 2.028 392 E HA -0.138 4.216 4.350 0.007 0.000 0.190 392 E C 2.197 178.774 176.600 -0.037 0.000 0.984 392 E CA 1.351 57.765 56.400 0.023 0.000 0.800 392 E CB -0.077 29.635 29.700 0.020 0.000 0.758 392 E HN 0.601 nan 8.360 nan 0.000 0.448 393 I N -0.089 120.412 120.570 -0.116 0.000 2.179 393 I HA -0.263 3.911 4.170 0.007 0.000 0.242 393 I C 2.051 177.935 176.117 -0.389 0.000 1.088 393 I CA 1.289 62.369 61.300 -0.366 0.000 1.357 393 I CB -0.241 37.342 38.000 -0.696 0.000 1.051 393 I HN 0.039 nan 8.210 nan 0.000 0.409 394 F N 0.206 120.159 119.950 0.005 0.000 2.582 394 F HA 0.347 4.877 4.527 0.006 0.000 0.290 394 F C 1.611 177.417 175.800 0.011 0.000 1.115 394 F CA 0.542 58.543 58.000 0.003 0.000 1.445 394 F CB -0.639 38.358 39.000 -0.005 0.000 1.126 394 F HN 0.145 nan 8.300 nan 0.000 0.574 395 G N 0.810 109.712 108.800 0.171 0.000 2.698 395 G HA2 -0.301 3.663 3.960 0.007 0.000 0.233 395 G HA3 -0.301 3.663 3.960 0.007 0.000 0.233 395 G C 0.238 175.211 174.900 0.122 0.000 1.352 395 G CA 0.106 45.276 45.100 0.117 0.000 0.879 395 G HN 0.157 nan 8.290 nan 0.000 0.567 396 D N 0.433 120.886 120.400 0.088 0.000 2.144 396 D HA 0.020 4.664 4.640 0.007 0.000 0.199 396 D C 1.135 177.472 176.300 0.061 0.000 0.984 396 D CA 1.534 55.578 54.000 0.073 0.000 0.834 396 D CB -0.126 40.715 40.800 0.068 0.000 0.955 396 D HN 0.409 nan 8.370 nan 0.000 0.465 397 D N 0.632 121.072 120.400 0.068 0.000 2.713 397 D HA 0.461 5.105 4.640 0.007 0.000 0.229 397 D C -0.202 176.113 176.300 0.025 0.000 1.136 397 D CA 0.106 54.133 54.000 0.045 0.000 1.010 397 D CB 0.096 40.928 40.800 0.054 0.000 1.084 397 D HN 0.059 nan 8.370 nan 0.000 0.495 398 A N -0.025 122.781 122.820 -0.023 0.000 2.581 398 A HA 0.648 4.972 4.320 0.007 0.000 0.290 398 A C -1.319 176.168 177.584 -0.161 0.000 1.119 398 A CA -0.766 51.190 52.037 -0.135 0.000 0.670 398 A CB 1.772 20.656 19.000 -0.194 0.000 1.280 398 A HN 0.379 nan 8.150 nan 0.000 0.425 399 C N 0.967 120.113 119.300 -0.257 0.000 2.431 399 C HA 0.787 5.251 4.460 0.007 0.000 0.321 399 C C -1.293 173.552 174.990 -0.241 0.000 1.202 399 C CA -0.570 58.345 59.018 -0.172 0.000 1.398 399 C CB -0.730 26.916 27.740 -0.157 0.000 2.047 399 C HN 0.735 nan 8.230 nan 0.000 0.465 400 L N 5.714 126.846 121.223 -0.152 0.000 2.329 400 L HA 0.615 4.959 4.340 0.007 0.000 0.279 400 L C -0.130 176.587 176.870 -0.256 0.000 1.014 400 L CA -0.202 54.493 54.840 -0.242 0.000 0.814 400 L CB 1.516 43.537 42.059 -0.063 0.000 1.257 400 L HN 0.647 nan 8.230 nan 0.000 0.424 401 Q N 2.797 122.272 119.800 -0.541 0.000 2.337 401 Q HA 0.550 4.894 4.340 0.007 0.000 0.270 401 Q C -1.668 173.922 176.000 -0.683 0.000 1.043 401 Q CA -0.518 55.042 55.803 -0.406 0.000 0.794 401 Q CB 2.858 31.468 28.738 -0.214 0.000 1.281 401 Q HN 0.408 nan 8.270 nan 0.000 0.446 402 F N 0.803 120.723 119.950 -0.050 0.000 2.532 402 F HA 0.359 4.890 4.527 0.007 0.000 0.365 402 F C 0.818 176.593 175.800 -0.041 0.000 1.112 402 F CA -0.603 57.363 58.000 -0.056 0.000 1.082 402 F CB 1.354 40.326 39.000 -0.047 0.000 1.319 402 F HN 0.753 nan 8.300 nan 0.000 0.457 403 G N 1.603 110.441 108.800 0.063 0.000 2.624 403 G HA2 0.077 4.041 3.960 0.007 0.000 0.216 403 G HA3 0.077 4.041 3.960 0.007 0.000 0.216 403 G C 1.749 176.695 174.900 0.076 0.000 1.274 403 G CA 0.648 45.781 45.100 0.056 0.000 0.856 403 G HN 0.743 nan 8.290 nan 0.000 0.555 404 G N 0.844 109.678 108.800 0.056 0.000 2.476 404 G HA2 0.002 3.966 3.960 0.007 0.000 0.218 404 G HA3 0.002 3.966 3.960 0.007 0.000 0.218 404 G C 1.763 176.690 174.900 0.045 0.000 1.164 404 G CA 1.412 46.556 45.100 0.073 0.000 0.768 404 G HN 0.763 nan 8.290 nan 0.000 0.560 405 G N -0.809 107.941 108.800 -0.083 0.000 2.601 405 G HA2 0.090 4.054 3.960 0.007 0.000 0.214 405 G HA3 0.090 4.054 3.960 0.007 0.000 0.214 405 G C 1.335 176.295 174.900 0.099 0.000 1.132 405 G CA 1.753 46.728 45.100 -0.208 0.000 0.761 405 G HN 0.465 nan 8.290 nan 0.000 0.550 406 T N -0.344 114.319 114.554 0.183 0.000 3.280 406 T HA 0.093 4.447 4.350 0.007 0.000 0.256 406 T C 1.842 176.664 174.700 0.203 0.000 0.995 406 T CA -0.200 62.008 62.100 0.180 0.000 1.144 406 T CB -0.031 68.900 68.868 0.105 0.000 1.140 406 T HN 0.052 nan 8.240 nan 0.000 0.423 407 L N 1.800 123.118 121.223 0.160 0.000 2.610 407 L HA 0.305 4.649 4.340 0.007 0.000 0.232 407 L C 2.264 179.258 176.870 0.206 0.000 1.149 407 L CA 0.760 55.684 54.840 0.140 0.000 0.872 407 L CB -0.290 41.815 42.059 0.078 0.000 0.992 407 L HN 0.383 nan 8.230 nan 0.000 0.447 408 G N -2.775 106.223 108.800 0.330 0.000 2.939 408 G HA2 -0.105 3.859 3.960 0.007 0.000 0.210 408 G HA3 -0.105 3.859 3.960 0.007 0.000 0.210 408 G C 0.634 175.780 174.900 0.410 0.000 1.160 408 G CA -0.251 45.118 45.100 0.449 0.000 0.770 408 G HN 0.315 nan 8.290 nan 0.000 0.543 409 H N 2.008 121.250 119.070 0.288 0.000 2.928 409 H HA 0.082 4.642 4.556 0.007 0.000 0.338 409 H C -1.117 174.171 175.328 -0.066 0.000 1.047 409 H CA -1.117 54.934 56.048 0.005 0.000 1.435 409 H CB 2.018 31.799 29.762 0.032 0.000 1.428 409 H HN 0.027 nan 8.280 nan 0.000 0.590 410 P HA -0.105 nan 4.420 nan 0.000 0.226 410 P C 0.509 178.033 177.300 0.373 0.000 1.153 410 P CA 0.931 64.019 63.100 -0.020 0.000 0.777 410 P CB 0.124 31.708 31.700 -0.194 0.000 0.794 411 W N 0.656 122.158 121.300 0.337 0.000 3.223 411 W HA 0.509 5.173 4.660 0.007 0.000 0.389 411 W C 1.102 177.659 176.519 0.065 0.000 1.118 411 W CA 0.066 57.515 57.345 0.174 0.000 1.902 411 W CB -0.901 28.651 29.460 0.154 0.000 1.094 411 W HN 0.057 nan 8.180 nan 0.000 0.666 412 G N 1.468 110.432 108.800 0.273 0.000 2.660 412 G HA2 -0.329 3.635 3.960 0.007 0.000 0.215 412 G HA3 -0.329 3.635 3.960 0.007 0.000 0.215 412 G C 0.817 175.728 174.900 0.019 0.000 1.345 412 G CA 0.056 45.227 45.100 0.118 0.000 0.877 412 G HN 0.065 nan 8.290 nan 0.000 0.549 413 N N 0.130 118.822 118.700 -0.014 0.000 2.135 413 N HA 0.095 4.839 4.740 0.007 0.000 0.186 413 N C 2.740 178.180 175.510 -0.117 0.000 1.027 413 N CA 2.501 55.520 53.050 -0.052 0.000 0.849 413 N CB -0.901 37.555 38.487 -0.051 0.000 1.002 413 N HN 1.091 nan 8.380 nan 0.000 0.425 414 A N 1.870 124.612 122.820 -0.130 0.000 1.865 414 A HA -0.080 4.244 4.320 0.007 0.000 0.217 414 A C -0.173 177.310 177.584 -0.168 0.000 1.191 414 A CA 1.602 53.547 52.037 -0.153 0.000 0.623 414 A CB -1.636 17.274 19.000 -0.151 0.000 0.826 414 A HN 0.226 nan 8.150 nan 0.000 0.444 415 P HA -0.100 nan 4.420 nan 0.000 0.215 415 P C 1.792 178.740 177.300 -0.587 0.000 1.157 415 P CA 1.722 64.636 63.100 -0.310 0.000 0.868 415 P CB -0.429 31.147 31.700 -0.206 0.000 0.788 416 G N 0.171 108.554 108.800 -0.696 0.000 2.513 416 G HA2 -0.339 3.625 3.960 0.007 0.000 0.219 416 G HA3 -0.339 3.625 3.960 0.007 0.000 0.219 416 G C 1.648 176.442 174.900 -0.177 0.000 1.160 416 G CA 1.342 46.223 45.100 -0.364 0.000 0.767 416 G HN 0.355 nan 8.290 nan 0.000 0.571 417 A N 1.214 123.939 122.820 -0.159 0.000 1.845 417 A HA 0.269 4.593 4.320 0.007 0.000 0.215 417 A C 2.910 180.414 177.584 -0.134 0.000 1.195 417 A CA 2.589 54.553 52.037 -0.121 0.000 0.616 417 A CB -1.133 17.802 19.000 -0.107 0.000 0.832 417 A HN 1.044 nan 8.150 nan 0.000 0.443 418 A N -0.067 122.669 122.820 -0.141 0.000 1.927 418 A HA -0.024 4.300 4.320 0.007 0.000 0.220 418 A C 2.519 180.027 177.584 -0.127 0.000 1.185 418 A CA 2.812 54.778 52.037 -0.119 0.000 0.639 418 A CB -1.226 17.707 19.000 -0.112 0.000 0.820 418 A HN 1.208 nan 8.150 nan 0.000 0.451 419 A N 0.104 122.830 122.820 -0.156 0.000 1.841 419 A HA -0.278 4.046 4.320 0.007 0.000 0.216 419 A C 1.910 179.397 177.584 -0.163 0.000 1.199 419 A CA 2.054 54.007 52.037 -0.140 0.000 0.621 419 A CB -1.070 17.883 19.000 -0.079 0.000 0.835 419 A HN 0.701 nan 8.150 nan 0.000 0.445 420 N N -1.109 117.462 118.700 -0.216 0.000 2.104 420 N HA -0.218 4.527 4.740 0.007 0.000 0.190 420 N C 1.952 177.339 175.510 -0.206 0.000 1.024 420 N CA 1.626 54.469 53.050 -0.345 0.000 0.853 420 N CB -0.171 37.989 38.487 -0.545 0.000 1.008 420 N HN 0.480 nan 8.380 nan 0.000 0.424 421 R N 1.049 121.469 120.500 -0.134 0.000 2.081 421 R HA -0.033 4.311 4.340 0.007 0.000 0.235 421 R C 1.687 177.959 176.300 -0.046 0.000 1.131 421 R CA 1.161 57.216 56.100 -0.075 0.000 0.960 421 R CB -0.737 29.526 30.300 -0.063 0.000 0.856 421 R HN 0.043 nan 8.270 nan 0.000 0.436 422 V N 0.892 120.777 119.914 -0.047 0.000 2.307 422 V HA -0.169 3.955 4.120 0.007 0.000 0.245 422 V C 2.390 178.480 176.094 -0.007 0.000 1.045 422 V CA 1.835 64.137 62.300 0.002 0.000 1.024 422 V CB -1.015 30.813 31.823 0.008 0.000 0.651 422 V HN 0.549 nan 8.190 nan 0.000 0.449 423 A N 0.064 122.844 122.820 -0.067 0.000 1.892 423 A HA -0.269 4.055 4.320 0.007 0.000 0.218 423 A C 2.206 179.771 177.584 -0.031 0.000 1.188 423 A CA 2.464 54.455 52.037 -0.078 0.000 0.631 423 A CB -0.680 18.230 19.000 -0.149 0.000 0.822 423 A HN 0.488 nan 8.150 nan 0.000 0.447 424 L N -0.177 121.029 121.223 -0.027 0.000 2.017 424 L HA -0.138 4.206 4.340 0.007 0.000 0.208 424 L C 2.248 179.131 176.870 0.023 0.000 1.073 424 L CA 2.413 57.263 54.840 0.017 0.000 0.745 424 L CB -0.568 41.509 42.059 0.029 0.000 0.894 424 L HN 0.488 nan 8.230 nan 0.000 0.432 425 E N -0.189 120.021 120.200 0.016 0.000 2.110 425 E HA -0.210 4.144 4.350 0.007 0.000 0.193 425 E C 2.115 178.731 176.600 0.026 0.000 0.988 425 E CA 1.102 57.516 56.400 0.024 0.000 0.804 425 E CB -0.245 29.473 29.700 0.030 0.000 0.745 425 E HN 0.693 nan 8.360 nan 0.000 0.458 426 A N 1.060 123.898 122.820 0.029 0.000 1.873 426 A HA -0.173 4.151 4.320 0.007 0.000 0.215 426 A C 2.526 180.122 177.584 0.020 0.000 1.186 426 A CA 1.192 53.244 52.037 0.024 0.000 0.616 426 A CB -0.879 18.143 19.000 0.036 0.000 0.823 426 A HN 0.339 nan 8.150 nan 0.000 0.442 427 C N -0.824 118.492 119.300 0.026 0.000 2.413 427 C HA -0.097 4.367 4.460 0.007 0.000 0.277 427 C C 3.024 178.035 174.990 0.035 0.000 1.265 427 C CA 1.545 60.584 59.018 0.035 0.000 1.752 427 C CB -1.616 26.154 27.740 0.049 0.000 1.998 427 C HN 0.654 nan 8.230 nan 0.000 0.489 428 T N 0.174 114.749 114.554 0.035 0.000 2.643 428 T HA -0.266 4.089 4.350 0.007 0.000 0.264 428 T C 1.829 176.544 174.700 0.024 0.000 1.045 428 T CA 1.846 63.967 62.100 0.034 0.000 1.155 428 T CB -0.458 68.431 68.868 0.035 0.000 0.863 428 T HN 0.673 nan 8.240 nan 0.000 0.420 429 Q N 0.765 120.574 119.800 0.016 0.000 2.062 429 Q HA -0.226 4.118 4.340 0.007 0.000 0.209 429 Q C 2.467 178.470 176.000 0.004 0.000 0.996 429 Q CA 1.987 57.792 55.803 0.005 0.000 0.859 429 Q CB -0.433 28.300 28.738 -0.008 0.000 0.920 429 Q HN 0.527 nan 8.270 nan 0.000 0.415 430 A N 1.308 124.133 122.820 0.007 0.000 1.859 430 A HA -0.281 4.043 4.320 0.007 0.000 0.217 430 A C 2.180 179.772 177.584 0.014 0.000 1.198 430 A CA 1.813 53.856 52.037 0.009 0.000 0.629 430 A CB -0.962 18.048 19.000 0.016 0.000 0.830 430 A HN 0.418 nan 8.150 nan 0.000 0.446 431 R N 0.157 120.670 120.500 0.022 0.000 2.094 431 R HA -0.190 4.154 4.340 0.007 0.000 0.239 431 R C 1.963 178.274 176.300 0.019 0.000 1.137 431 R CA 2.260 58.374 56.100 0.024 0.000 0.943 431 R CB -0.927 29.392 30.300 0.032 0.000 0.850 431 R HN 0.787 nan 8.270 nan 0.000 0.433 432 N N 0.172 118.882 118.700 0.017 0.000 2.166 432 N HA -0.160 4.584 4.740 0.007 0.000 0.186 432 N C 1.351 176.865 175.510 0.007 0.000 1.019 432 N CA 0.974 54.032 53.050 0.013 0.000 0.856 432 N CB -0.093 38.401 38.487 0.013 0.000 0.993 432 N HN 0.414 nan 8.380 nan 0.000 0.426 433 E N -0.436 119.766 120.200 0.004 0.000 2.516 433 E HA -0.026 4.328 4.350 0.007 0.000 0.199 433 E C 1.127 177.728 176.600 0.002 0.000 1.069 433 E CA 0.303 56.703 56.400 -0.000 0.000 0.876 433 E CB 0.179 29.875 29.700 -0.006 0.000 0.843 433 E HN 0.523 nan 8.360 nan 0.000 0.530 434 G N 1.306 110.110 108.800 0.006 0.000 2.307 434 G HA2 -0.237 3.727 3.960 0.007 0.000 0.210 434 G HA3 -0.237 3.727 3.960 0.007 0.000 0.210 434 G C 0.239 175.145 174.900 0.010 0.000 1.005 434 G CA -0.473 44.631 45.100 0.007 0.000 0.634 434 G HN 0.094 nan 8.290 nan 0.000 0.496 435 R N 1.640 122.146 120.500 0.010 0.000 2.538 435 R HA 0.165 4.509 4.340 0.007 0.000 0.282 435 R C -0.482 175.829 176.300 0.018 0.000 1.009 435 R CA 0.239 56.347 56.100 0.014 0.000 1.063 435 R CB 0.423 30.732 30.300 0.015 0.000 0.945 435 R HN 0.372 nan 8.270 nan 0.000 0.414 436 D N 4.339 124.750 120.400 0.018 0.000 2.336 436 D HA 0.007 4.651 4.640 0.007 0.000 0.249 436 D C 0.976 177.292 176.300 0.027 0.000 1.213 436 D CA -0.094 53.918 54.000 0.020 0.000 0.870 436 D CB 0.866 41.676 40.800 0.017 0.000 1.076 436 D HN 0.449 nan 8.370 nan 0.000 0.483 437 L N 3.569 124.810 121.223 0.030 0.000 2.275 437 L HA -0.107 4.237 4.340 0.007 0.000 0.215 437 L C 2.490 179.386 176.870 0.043 0.000 1.119 437 L CA 0.813 55.678 54.840 0.040 0.000 0.790 437 L CB -0.125 41.962 42.059 0.045 0.000 0.919 437 L HN 0.474 nan 8.230 nan 0.000 0.443 438 A N -0.102 122.737 122.820 0.032 0.000 2.015 438 A HA -0.158 4.166 4.320 0.007 0.000 0.219 438 A C 2.358 179.962 177.584 0.033 0.000 1.163 438 A CA 1.414 53.468 52.037 0.030 0.000 0.646 438 A CB -0.204 18.806 19.000 0.017 0.000 0.806 438 A HN 0.350 nan 8.150 nan 0.000 0.448 439 R N -1.143 119.376 120.500 0.032 0.000 2.119 439 R HA 0.114 4.458 4.340 0.007 0.000 0.202 439 R C 1.296 177.620 176.300 0.040 0.000 1.114 439 R CA 0.660 56.779 56.100 0.031 0.000 1.089 439 R CB 0.004 30.318 30.300 0.023 0.000 1.000 439 R HN 0.483 nan 8.270 nan 0.000 0.487 440 E N 0.705 120.929 120.200 0.039 0.000 2.485 440 E HA 0.003 4.357 4.350 0.007 0.000 0.194 440 E C 1.377 178.014 176.600 0.061 0.000 1.098 440 E CA 0.215 56.642 56.400 0.045 0.000 0.878 440 E CB 0.208 29.929 29.700 0.035 0.000 0.939 440 E HN 0.419 nan 8.360 nan 0.000 0.503 441 G N 1.835 110.678 108.800 0.071 0.000 2.679 441 G HA2 -0.355 3.609 3.960 0.007 0.000 0.217 441 G HA3 -0.355 3.609 3.960 0.007 0.000 0.217 441 G C 1.554 176.532 174.900 0.129 0.000 1.267 441 G CA 0.877 46.034 45.100 0.095 0.000 0.799 441 G HN 0.436 nan 8.290 nan 0.000 0.606 442 G N 0.319 109.214 108.800 0.158 0.000 2.475 442 G HA2 -0.235 3.729 3.960 0.007 0.000 0.220 442 G HA3 -0.235 3.729 3.960 0.007 0.000 0.220 442 G C 1.534 176.554 174.900 0.201 0.000 1.125 442 G CA 1.460 46.705 45.100 0.241 0.000 0.755 442 G HN 0.386 nan 8.290 nan 0.000 0.565 443 D N 0.124 120.598 120.400 0.123 0.000 2.097 443 D HA -0.092 4.552 4.640 0.007 0.000 0.195 443 D C 2.840 179.185 176.300 0.076 0.000 0.989 443 D CA 1.076 55.131 54.000 0.092 0.000 0.827 443 D CB -0.299 40.539 40.800 0.063 0.000 0.966 443 D HN 0.228 nan 8.370 nan 0.000 0.456 444 V N 1.684 121.636 119.914 0.064 0.000 2.343 444 V HA -0.211 3.913 4.120 0.007 0.000 0.247 444 V C 2.518 178.626 176.094 0.023 0.000 1.051 444 V CA 0.895 63.219 62.300 0.040 0.000 1.036 444 V CB -0.238 31.607 31.823 0.036 0.000 0.654 444 V HN 0.155 nan 8.190 nan 0.000 0.451 445 I N 0.081 120.657 120.570 0.011 0.000 2.142 445 I HA -0.205 3.969 4.170 0.007 0.000 0.240 445 I C 2.673 178.726 176.117 -0.108 0.000 1.078 445 I CA 1.663 62.897 61.300 -0.110 0.000 1.343 445 I CB -1.225 36.630 38.000 -0.242 0.000 1.046 445 I HN 0.283 nan 8.210 nan 0.000 0.405 446 R N 0.400 120.913 120.500 0.023 0.000 2.096 446 R HA -0.168 4.176 4.340 0.007 0.000 0.240 446 R C 2.468 178.804 176.300 0.060 0.000 1.139 446 R CA 2.009 58.157 56.100 0.081 0.000 0.952 446 R CB -0.244 30.158 30.300 0.169 0.000 0.854 446 R HN 0.339 nan 8.270 nan 0.000 0.436 447 S N 0.450 116.186 115.700 0.061 0.000 2.374 447 S HA -0.208 4.266 4.470 0.007 0.000 0.227 447 S C 1.998 176.669 174.600 0.118 0.000 1.037 447 S CA 1.413 59.656 58.200 0.072 0.000 1.024 447 S CB -0.213 63.014 63.200 0.045 0.000 0.861 447 S HN 0.516 nan 8.310 nan 0.000 0.456 448 A N 0.382 123.263 122.820 0.101 0.000 2.014 448 A HA -0.047 4.277 4.320 0.007 0.000 0.218 448 A C 2.335 179.979 177.584 0.100 0.000 1.163 448 A CA 1.151 53.300 52.037 0.187 0.000 0.652 448 A CB -1.032 18.034 19.000 0.110 0.000 0.808 448 A HN 0.644 nan 8.150 nan 0.000 0.449 449 C N -0.063 119.233 119.300 -0.007 0.000 2.466 449 C HA -0.034 4.431 4.460 0.007 0.000 0.278 449 C C 2.482 177.466 174.990 -0.009 0.000 1.288 449 C CA 1.023 60.005 59.018 -0.061 0.000 1.722 449 C CB -1.016 26.675 27.740 -0.083 0.000 2.017 449 C HN 0.598 nan 8.230 nan 0.000 0.488 450 K N 0.231 120.665 120.400 0.057 0.000 2.283 450 K HA -0.160 4.164 4.320 0.007 0.000 0.202 450 K C 1.965 178.647 176.600 0.137 0.000 1.048 450 K CA 1.342 57.678 56.287 0.082 0.000 0.948 450 K CB -0.204 32.352 32.500 0.092 0.000 0.742 450 K HN 0.843 nan 8.250 nan 0.000 0.458 451 W N 1.013 122.306 121.300 -0.012 0.000 2.588 451 W HA 0.155 4.819 4.660 0.007 0.000 0.277 451 W C -0.049 176.468 176.519 -0.004 0.000 1.221 451 W CA 0.118 57.458 57.345 -0.008 0.000 1.355 451 W CB 0.341 29.794 29.460 -0.013 0.000 1.083 451 W HN -0.176 nan 8.180 nan 0.000 0.581 452 S N 1.902 117.231 115.700 -0.617 0.000 2.474 452 S HA 0.324 4.798 4.470 0.007 0.000 0.321 452 S C -1.503 172.904 174.600 -0.322 0.000 1.080 452 S CA -1.538 56.234 58.200 -0.713 0.000 1.106 452 S CB 1.539 64.369 63.200 -0.616 0.000 0.984 452 S HN -0.207 nan 8.310 nan 0.000 0.464 453 P HA -0.118 nan 4.420 nan 0.000 0.216 453 P C 0.862 178.113 177.300 -0.081 0.000 1.153 453 P CA 1.255 64.350 63.100 -0.008 0.000 0.858 453 P CB 0.212 31.994 31.700 0.137 0.000 0.789 454 E N -0.824 119.316 120.200 -0.100 0.000 2.047 454 E HA -0.142 4.212 4.350 0.007 0.000 0.191 454 E C 1.882 178.326 176.600 -0.260 0.000 0.987 454 E CA 0.698 56.952 56.400 -0.244 0.000 0.799 454 E CB -1.255 28.385 29.700 -0.100 0.000 0.752 454 E HN 0.071 nan 8.360 nan 0.000 0.449 455 L N 0.722 121.815 121.223 -0.217 0.000 2.046 455 L HA -0.104 4.240 4.340 0.007 0.000 0.208 455 L C 2.042 178.758 176.870 -0.256 0.000 1.077 455 L CA 2.108 56.821 54.840 -0.211 0.000 0.747 455 L CB -1.062 40.882 42.059 -0.192 0.000 0.896 455 L HN 0.124 nan 8.230 nan 0.000 0.432 456 A N -0.396 122.280 122.820 -0.240 0.000 1.883 456 A HA -0.176 4.149 4.320 0.007 0.000 0.217 456 A C 2.482 179.900 177.584 -0.276 0.000 1.186 456 A CA 2.194 54.113 52.037 -0.197 0.000 0.624 456 A CB -1.290 17.639 19.000 -0.119 0.000 0.822 456 A HN 0.582 nan 8.150 nan 0.000 0.444 457 A N -0.328 122.211 122.820 -0.468 0.000 1.940 457 A HA 0.092 4.416 4.320 0.007 0.000 0.219 457 A C 2.486 179.631 177.584 -0.732 0.000 1.176 457 A CA 2.354 53.968 52.037 -0.704 0.000 0.631 457 A CB -0.967 17.151 19.000 -1.470 0.000 0.814 457 A HN 1.093 nan 8.150 nan 0.000 0.446 458 A N -1.169 121.281 122.820 -0.616 0.000 1.872 458 A HA -0.127 4.197 4.320 0.007 0.000 0.214 458 A C 2.314 179.751 177.584 -0.245 0.000 1.187 458 A CA 1.552 53.311 52.037 -0.463 0.000 0.614 458 A CB -1.262 17.669 19.000 -0.114 0.000 0.826 458 A HN 0.589 nan 8.150 nan 0.000 0.442 459 C N -0.767 118.417 119.300 -0.192 0.000 2.425 459 C HA -0.081 4.383 4.460 0.007 0.000 0.277 459 C C 2.690 177.833 174.990 0.255 0.000 1.280 459 C CA 1.155 60.184 59.018 0.018 0.000 1.744 459 C CB -1.022 26.614 27.740 -0.173 0.000 1.989 459 C HN 0.645 nan 8.230 nan 0.000 0.491 460 E N 0.826 121.011 120.200 -0.024 0.000 2.070 460 E HA -0.175 4.179 4.350 0.007 0.000 0.197 460 E C 2.143 178.646 176.600 -0.161 0.000 1.004 460 E CA 1.602 57.956 56.400 -0.077 0.000 0.805 460 E CB -0.186 29.421 29.700 -0.155 0.000 0.744 460 E HN 0.483 nan 8.360 nan 0.000 0.451 461 V N -0.516 119.176 119.914 -0.370 0.000 2.591 461 V HA -0.143 3.981 4.120 0.007 0.000 0.249 461 V C 1.453 177.257 176.094 -0.485 0.000 1.053 461 V CA 1.110 63.068 62.300 -0.571 0.000 1.068 461 V CB -0.297 30.922 31.823 -1.006 0.000 0.689 461 V HN 0.335 nan 8.190 nan 0.000 0.462 462 W N -0.264 120.975 121.300 -0.101 0.000 2.818 462 W HA 0.374 5.039 4.660 0.007 0.000 0.403 462 W C 1.724 178.107 176.519 -0.228 0.000 0.991 462 W CA -1.037 56.165 57.345 -0.239 0.000 1.925 462 W CB -0.140 28.989 29.460 -0.552 0.000 1.166 462 W HN 0.242 nan 8.180 nan 0.000 0.605 463 K N 1.129 121.539 120.400 0.016 0.000 2.063 463 K HA -0.192 4.132 4.320 0.007 0.000 0.208 463 K C 1.471 177.837 176.600 -0.390 0.000 1.048 463 K CA 1.535 57.615 56.287 -0.346 0.000 0.928 463 K CB 0.334 32.708 32.500 -0.210 0.000 0.713 463 K HN -0.151 nan 8.250 nan 0.000 0.442 464 E N 0.384 120.461 120.200 -0.205 0.000 2.435 464 E HA -0.021 4.334 4.350 0.007 0.000 0.195 464 E C 0.191 176.704 176.600 -0.145 0.000 1.029 464 E CA 0.269 56.564 56.400 -0.176 0.000 0.865 464 E CB 0.195 29.819 29.700 -0.127 0.000 0.833 464 E HN 0.258 nan 8.360 nan 0.000 0.510 465 I N 2.057 122.572 120.570 -0.091 0.000 2.379 465 I HA 0.160 4.334 4.170 0.007 0.000 0.290 465 I C 0.503 176.603 176.117 -0.028 0.000 1.063 465 I CA 0.105 61.370 61.300 -0.058 0.000 1.351 465 I CB 0.078 38.122 38.000 0.074 0.000 1.410 465 I HN -0.271 nan 8.210 nan 0.000 0.505 466 K N 5.367 125.611 120.400 -0.259 0.000 2.482 466 K HA 0.575 4.899 4.320 0.007 0.000 0.257 466 K C -1.459 174.814 176.600 -0.545 0.000 0.969 466 K CA -0.655 55.505 56.287 -0.211 0.000 0.842 466 K CB 2.614 35.046 32.500 -0.113 0.000 1.359 466 K HN 0.163 nan 8.250 nan 0.000 0.441 467 F N 1.721 121.702 119.950 0.052 0.000 2.453 467 F HA 0.330 4.861 4.527 0.007 0.000 0.358 467 F C -0.428 175.362 175.800 -0.017 0.000 1.129 467 F CA -0.502 57.498 58.000 0.000 0.000 1.200 467 F CB 1.223 40.295 39.000 0.119 0.000 1.431 467 F HN 0.334 nan 8.300 nan 0.000 0.503 468 E N 1.378 121.498 120.200 -0.133 0.000 2.340 468 E HA 0.684 5.038 4.350 0.007 0.000 0.273 468 E C -1.203 175.209 176.600 -0.313 0.000 0.891 468 E CA -0.667 55.704 56.400 -0.048 0.000 0.757 468 E CB 2.591 32.272 29.700 -0.030 0.000 1.231 468 E HN 0.191 nan 8.360 nan 0.000 0.439 469 F N 0.000 119.991 119.950 0.068 0.000 2.286 469 F HA 0.000 4.531 4.527 0.007 0.000 0.279 469 F CA 0.000 58.032 58.000 0.054 0.000 1.383 469 F CB 0.000 39.037 39.000 0.062 0.000 1.145 469 F HN 0.000 nan 8.300 nan 0.000 0.574