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 1ir2_1_C 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 DTIDKL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 10 G HA2 0.000 nan 3.960 nan 0.000 0.244 10 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 10 G C 0.000 174.921 174.900 0.035 0.000 0.946 10 G CA 0.000 45.115 45.100 0.025 0.000 0.502 11 A N -0.331 122.507 122.820 0.030 0.000 5.191 11 A HA 0.314 4.634 4.320 0.000 0.000 0.358 11 A C 2.142 179.757 177.584 0.051 0.000 1.605 11 A CA 3.500 55.560 52.037 0.038 0.000 0.695 11 A CB -1.541 17.488 19.000 0.048 0.000 1.519 11 A HN 2.910 nan 8.150 nan 0.000 0.415 12 G N -3.735 105.116 108.800 0.085 0.000 2.535 12 G HA2 0.501 4.462 3.960 0.000 0.000 0.662 12 G HA3 0.501 4.462 3.960 0.000 0.000 0.662 12 G C -0.729 174.277 174.900 0.177 0.000 1.417 12 G CA 0.148 45.313 45.100 0.107 0.000 0.866 12 G HN 2.128 nan 8.290 nan 0.000 0.647 13 F N 2.474 122.447 119.950 0.038 0.000 2.411 13 F HA 0.806 5.333 4.527 0.000 0.000 0.355 13 F C 0.075 175.893 175.800 0.029 0.000 1.117 13 F CA -1.574 56.459 58.000 0.055 0.000 1.139 13 F CB 1.718 40.778 39.000 0.101 0.000 1.120 13 F HN 0.438 nan 8.300 nan 0.000 0.493 14 K N 5.807 125.919 120.400 -0.480 0.000 2.535 14 K HA 0.671 4.991 4.320 0.000 0.000 0.253 14 K C -1.002 175.180 176.600 -0.696 0.000 0.953 14 K CA -0.498 55.449 56.287 -0.568 0.000 0.863 14 K CB 1.053 33.416 32.500 -0.229 0.000 1.111 14 K HN 0.699 nan 8.250 nan 0.000 0.431 15 A N 2.550 124.838 122.820 -0.887 0.000 2.483 15 A HA 0.621 4.941 4.320 0.000 0.000 0.238 15 A C 0.546 178.000 177.584 -0.217 0.000 1.070 15 A CA 0.926 52.682 52.037 -0.468 0.000 0.770 15 A CB -0.404 18.421 19.000 -0.292 0.000 1.008 15 A HN 1.240 nan 8.150 nan 0.000 0.497 16 G N -0.954 107.767 108.800 -0.130 0.000 2.357 16 G HA2 0.358 4.319 3.960 0.000 0.000 0.643 16 G HA3 0.358 4.319 3.960 0.000 0.000 0.643 16 G C -1.002 173.832 174.900 -0.109 0.000 1.358 16 G CA -0.423 44.618 45.100 -0.098 0.000 0.986 16 G HN 1.405 nan 8.290 nan 0.000 0.620 17 V N 1.281 121.157 119.914 -0.063 0.000 2.567 17 V HA 0.750 4.870 4.120 0.000 0.000 0.289 17 V C 0.545 176.605 176.094 -0.056 0.000 1.049 17 V CA 0.462 62.727 62.300 -0.058 0.000 0.969 17 V CB 1.319 33.176 31.823 0.057 0.000 0.995 17 V HN 1.118 nan 8.190 nan 0.000 0.471 18 K N 1.523 121.868 120.400 -0.091 0.000 2.536 18 K HA 0.565 4.886 4.320 0.000 0.000 0.269 18 K C -1.561 174.975 176.600 -0.106 0.000 0.965 18 K CA -1.064 55.182 56.287 -0.069 0.000 0.860 18 K CB 1.745 34.217 32.500 -0.047 0.000 1.423 18 K HN 0.349 nan 8.250 nan 0.000 0.438 19 D N 1.349 121.721 120.400 -0.048 0.000 2.488 19 D HA -0.016 4.624 4.640 0.000 0.000 0.238 19 D C 0.547 176.864 176.300 0.027 0.000 1.138 19 D CA 0.321 54.310 54.000 -0.018 0.000 0.873 19 D CB 0.211 41.032 40.800 0.035 0.000 1.183 19 D HN 0.466 nan 8.370 nan 0.000 0.458 20 Y N 1.341 121.700 120.300 0.098 0.000 2.224 20 Y HA -0.207 4.344 4.550 0.001 0.000 0.289 20 Y C 2.432 178.457 175.900 0.209 0.000 1.146 20 Y CA 1.213 59.414 58.100 0.168 0.000 1.182 20 Y CB -0.250 38.247 38.460 0.061 0.000 0.983 20 Y HN 0.460 nan 8.280 nan 0.000 0.524 21 R N 0.583 121.251 120.500 0.280 0.000 2.159 21 R HA -0.166 4.175 4.340 0.000 0.000 0.237 21 R C 1.639 178.060 176.300 0.201 0.000 1.131 21 R CA 1.779 58.017 56.100 0.229 0.000 0.982 21 R CB -1.178 29.188 30.300 0.110 0.000 0.868 21 R HN 0.366 nan 8.270 nan 0.000 0.453 22 L N 0.683 121.989 121.223 0.138 0.000 2.275 22 L HA -0.052 4.288 4.340 0.000 0.000 0.215 22 L C 1.405 178.290 176.870 0.026 0.000 1.119 22 L CA 1.337 56.221 54.840 0.075 0.000 0.790 22 L CB -0.165 41.920 42.059 0.044 0.000 0.919 22 L HN 0.322 nan 8.230 nan 0.000 0.443 23 T N -3.266 111.298 114.554 0.017 0.000 3.028 23 T HA 0.062 4.412 4.350 0.000 0.000 0.250 23 T C 0.992 175.460 174.700 -0.387 0.000 0.979 23 T CA 0.123 62.089 62.100 -0.222 0.000 1.004 23 T CB 0.146 68.785 68.868 -0.382 0.000 1.120 23 T HN 0.096 nan 8.240 nan 0.000 0.482 24 Y N 0.007 120.355 120.300 0.079 0.000 2.458 24 Y HA 0.409 4.960 4.550 0.001 0.000 0.256 24 Y C 0.019 175.973 175.900 0.090 0.000 1.159 24 Y CA -0.991 57.139 58.100 0.049 0.000 1.261 24 Y CB 0.345 38.829 38.460 0.041 0.000 1.119 24 Y HN 0.182 nan 8.280 nan 0.000 0.524 25 Y N 2.099 122.446 120.300 0.079 0.000 2.417 25 Y HA 0.405 4.955 4.550 0.000 0.000 0.336 25 Y C -0.069 175.852 175.900 0.036 0.000 0.961 25 Y CA -1.666 56.465 58.100 0.051 0.000 1.215 25 Y CB 0.623 39.108 38.460 0.042 0.000 1.120 25 Y HN 0.030 nan 8.280 nan 0.000 0.499 26 T N 5.603 119.956 114.554 -0.335 0.000 3.327 26 T HA 0.268 4.619 4.350 0.000 0.000 0.373 26 T C -2.211 172.332 174.700 -0.261 0.000 1.589 26 T CA -1.864 60.072 62.100 -0.274 0.000 1.497 26 T CB 1.102 69.900 68.868 -0.117 0.000 1.032 26 T HN 0.467 nan 8.240 nan 0.000 0.640 27 P HA -0.026 nan 4.420 nan 0.000 0.225 27 P C 0.270 177.542 177.300 -0.047 0.000 1.148 27 P CA 0.853 63.791 63.100 -0.272 0.000 0.779 27 P CB 0.273 31.771 31.700 -0.337 0.000 0.780 28 D N -1.992 118.386 120.400 -0.037 0.000 2.349 28 D HA -0.003 4.637 4.640 0.000 0.000 0.214 28 D C 0.486 176.806 176.300 0.033 0.000 1.063 28 D CA -0.292 53.708 54.000 0.001 0.000 0.847 28 D CB -0.418 40.373 40.800 -0.015 0.000 0.933 28 D HN 0.195 nan 8.370 nan 0.000 0.513 29 Y N 1.963 122.228 120.300 -0.058 0.000 2.620 29 Y HA 0.076 4.626 4.550 0.000 0.000 0.330 29 Y C -0.146 175.689 175.900 -0.108 0.000 1.186 29 Y CA -0.145 57.908 58.100 -0.078 0.000 1.467 29 Y CB 0.601 39.017 38.460 -0.073 0.000 1.262 29 Y HN -0.338 nan 8.280 nan 0.000 0.550 30 V N 8.646 128.087 119.914 -0.789 0.000 2.333 30 V HA 0.194 4.314 4.120 0.000 0.000 0.274 30 V C -0.263 175.157 176.094 -1.122 0.000 1.028 30 V CA -0.806 61.084 62.300 -0.685 0.000 0.851 30 V CB 0.511 32.094 31.823 -0.401 0.000 1.000 30 V HN 0.749 nan 8.190 nan 0.000 0.456 31 V N 4.092 123.488 119.914 -0.864 0.000 2.901 31 V HA 0.335 4.456 4.120 0.000 0.000 0.307 31 V C 0.416 176.283 176.094 -0.378 0.000 1.084 31 V CA -0.397 61.523 62.300 -0.633 0.000 1.184 31 V CB 0.002 31.543 31.823 -0.471 0.000 0.941 31 V HN 0.842 nan 8.190 nan 0.000 0.493 32 R N 2.585 122.962 120.500 -0.205 0.000 2.536 32 R HA 0.379 4.720 4.340 0.000 0.000 0.279 32 R C 0.376 176.631 176.300 -0.074 0.000 1.001 32 R CA -0.607 55.424 56.100 -0.115 0.000 1.027 32 R CB 0.839 31.116 30.300 -0.039 0.000 1.096 32 R HN 0.756 nan 8.270 nan 0.000 0.502 33 D N 0.607 120.973 120.400 -0.057 0.000 2.378 33 D HA -0.099 4.542 4.640 0.000 0.000 0.222 33 D C 1.239 177.527 176.300 -0.020 0.000 0.980 33 D CA 1.428 55.405 54.000 -0.038 0.000 0.907 33 D CB 0.168 40.954 40.800 -0.024 0.000 0.899 33 D HN 0.639 nan 8.370 nan 0.000 0.527 34 T N -2.689 111.863 114.554 -0.004 0.000 3.040 34 T HA 0.040 4.390 4.350 0.000 0.000 0.250 34 T C 0.508 175.224 174.700 0.027 0.000 1.058 34 T CA -0.528 61.585 62.100 0.021 0.000 0.988 34 T CB 0.495 69.388 68.868 0.041 0.000 0.993 34 T HN -0.240 nan 8.240 nan 0.000 0.519 35 D N 1.691 122.102 120.400 0.019 0.000 2.372 35 D HA 0.360 5.000 4.640 0.000 0.000 0.243 35 D C -0.281 176.019 176.300 0.000 0.000 1.121 35 D CA -0.403 53.628 54.000 0.052 0.000 0.898 35 D CB 0.748 41.583 40.800 0.059 0.000 1.202 35 D HN 0.176 nan 8.370 nan 0.000 0.428 36 I N 1.981 122.583 120.570 0.054 0.000 2.342 36 I HA 0.178 4.349 4.170 0.000 0.000 0.291 36 I C 0.018 176.176 176.117 0.068 0.000 1.010 36 I CA -0.216 61.048 61.300 -0.061 0.000 1.308 36 I CB 0.708 38.550 38.000 -0.263 0.000 1.400 36 I HN 0.066 nan 8.210 nan 0.000 0.488 37 L N 5.876 127.009 121.223 -0.150 0.000 2.334 37 L HA 0.903 5.243 4.340 0.000 0.000 0.273 37 L C -0.098 176.675 176.870 -0.162 0.000 1.013 37 L CA -0.800 53.943 54.840 -0.160 0.000 0.816 37 L CB 1.621 43.350 42.059 -0.549 0.000 1.278 37 L HN 0.656 nan 8.230 nan 0.000 0.431 38 A N 1.721 124.630 122.820 0.149 0.000 2.386 38 A HA 0.874 5.195 4.320 0.000 0.000 0.311 38 A C -0.807 176.836 177.584 0.098 0.000 1.068 38 A CA -0.548 51.527 52.037 0.063 0.000 0.743 38 A CB 1.770 20.756 19.000 -0.024 0.000 1.258 38 A HN 0.743 nan 8.150 nan 0.000 0.429 39 A N 1.734 124.472 122.820 -0.136 0.000 2.277 39 A HA 0.711 5.031 4.320 0.000 0.000 0.318 39 A C -1.236 175.989 177.584 -0.599 0.000 1.339 39 A CA -0.267 51.475 52.037 -0.491 0.000 0.875 39 A CB -0.213 18.332 19.000 -0.757 0.000 1.158 39 A HN 0.611 nan 8.150 nan 0.000 0.514 40 F N 1.535 121.279 119.950 -0.343 0.000 2.415 40 F HA 0.448 4.975 4.527 0.000 0.000 0.348 40 F C 0.969 176.622 175.800 -0.244 0.000 1.119 40 F CA -0.334 57.509 58.000 -0.262 0.000 1.069 40 F CB 1.611 40.474 39.000 -0.229 0.000 1.124 40 F HN 0.608 nan 8.300 nan 0.000 0.472 41 R N 6.356 126.857 120.500 0.001 0.000 2.248 41 R HA 0.431 4.771 4.340 0.000 0.000 0.337 41 R C -0.782 175.535 176.300 0.029 0.000 1.106 41 R CA -0.356 55.748 56.100 0.006 0.000 0.959 41 R CB 0.273 30.581 30.300 0.013 0.000 1.075 41 R HN 0.842 nan 8.270 nan 0.000 0.480 42 M N 1.654 121.277 119.600 0.039 0.000 2.436 42 M HA 0.449 4.929 4.480 0.000 0.000 0.331 42 M C -1.120 175.231 176.300 0.085 0.000 1.135 42 M CA -0.426 54.879 55.300 0.009 0.000 0.987 42 M CB 2.440 34.997 32.600 -0.073 0.000 1.687 42 M HN 0.146 nan 8.290 nan 0.000 0.445 43 T N 2.970 117.558 114.554 0.057 0.000 3.060 43 T HA 0.473 4.823 4.350 0.000 0.000 0.367 43 T C -2.657 172.080 174.700 0.060 0.000 1.229 43 T CA -1.115 61.035 62.100 0.084 0.000 1.104 43 T CB 0.699 69.608 68.868 0.067 0.000 1.083 43 T HN 0.485 nan 8.240 nan 0.000 0.524 44 P HA 0.156 nan 4.420 nan 0.000 0.272 44 P C 0.136 177.459 177.300 0.038 0.000 1.223 44 P CA -0.582 62.535 63.100 0.027 0.000 0.784 44 P CB 0.587 32.287 31.700 -0.000 0.000 0.923 45 Q N 2.474 122.288 119.800 0.024 0.000 2.417 45 Q HA 0.178 4.518 4.340 0.000 0.000 0.241 45 Q C -1.905 174.110 176.000 0.026 0.000 1.008 45 Q CA -1.390 54.428 55.803 0.026 0.000 0.901 45 Q CB -0.404 28.348 28.738 0.023 0.000 1.259 45 Q HN 0.385 nan 8.270 nan 0.000 0.489 46 P HA -0.030 nan 4.420 nan 0.000 0.268 46 P C 0.433 177.744 177.300 0.018 0.000 1.204 46 P CA 0.797 63.911 63.100 0.024 0.000 0.768 46 P CB 0.556 32.269 31.700 0.021 0.000 0.842 47 G N 1.483 110.292 108.800 0.015 0.000 2.217 47 G HA2 -0.202 3.759 3.960 0.000 0.000 0.246 47 G HA3 -0.202 3.759 3.960 0.000 0.000 0.246 47 G C -0.110 174.792 174.900 0.002 0.000 0.990 47 G CA -0.044 45.061 45.100 0.009 0.000 0.627 47 G HN 0.548 nan 8.290 nan 0.000 0.522 48 V N 2.885 122.798 119.914 -0.002 0.000 2.348 48 V HA 0.440 4.560 4.120 0.000 0.000 0.270 48 V C -1.588 174.472 176.094 -0.056 0.000 1.037 48 V CA -1.523 60.767 62.300 -0.017 0.000 0.872 48 V CB 1.291 33.109 31.823 -0.008 0.000 1.002 48 V HN 0.135 nan 8.190 nan 0.000 0.464 49 P HA 0.118 nan 4.420 nan 0.000 0.266 49 P C -2.045 175.118 177.300 -0.228 0.000 1.195 49 P CA -0.924 62.096 63.100 -0.134 0.000 0.768 49 P CB 0.209 31.838 31.700 -0.118 0.000 0.838 50 P HA -0.201 nan 4.420 nan 0.000 0.216 50 P C 1.098 178.133 177.300 -0.441 0.000 1.150 50 P CA 1.505 64.275 63.100 -0.551 0.000 0.837 50 P CB 0.067 31.190 31.700 -0.962 0.000 0.786 51 E N -0.591 119.329 120.200 -0.467 0.000 2.077 51 E HA -0.216 4.135 4.350 0.000 0.000 0.193 51 E C 2.007 178.369 176.600 -0.397 0.000 0.989 51 E CA 1.203 57.206 56.400 -0.661 0.000 0.800 51 E CB -0.686 28.521 29.700 -0.823 0.000 0.746 51 E HN 0.259 nan 8.360 nan 0.000 0.452 52 E N -0.057 120.001 120.200 -0.237 0.000 2.107 52 E HA -0.117 4.233 4.350 0.000 0.000 0.191 52 E C 1.911 178.444 176.600 -0.111 0.000 0.982 52 E CA 0.905 57.250 56.400 -0.092 0.000 0.809 52 E CB -0.548 29.134 29.700 -0.030 0.000 0.756 52 E HN 0.305 nan 8.360 nan 0.000 0.459 53 C N -0.293 118.905 119.300 -0.170 0.000 2.446 53 C HA 0.070 4.530 4.460 0.000 0.000 0.277 53 C C 2.661 177.488 174.990 -0.272 0.000 1.275 53 C CA 1.372 60.269 59.018 -0.202 0.000 1.727 53 C CB -1.380 26.248 27.740 -0.187 0.000 2.010 53 C HN 0.623 nan 8.230 nan 0.000 0.486 54 G N -0.131 108.520 108.800 -0.248 0.000 2.402 54 G HA2 -0.012 3.948 3.960 0.000 0.000 0.216 54 G HA3 -0.012 3.948 3.960 0.000 0.000 0.216 54 G C 1.959 176.748 174.900 -0.186 0.000 1.162 54 G CA 1.018 45.990 45.100 -0.214 0.000 0.777 54 G HN 0.710 nan 8.290 nan 0.000 0.539 55 A N 1.142 123.892 122.820 -0.118 0.000 1.933 55 A HA 0.288 4.608 4.320 0.000 0.000 0.218 55 A C 2.797 180.204 177.584 -0.296 0.000 1.175 55 A CA 2.162 54.187 52.037 -0.021 0.000 0.628 55 A CB -0.715 18.373 19.000 0.148 0.000 0.814 55 A HN 0.735 nan 8.150 nan 0.000 0.444 56 A N -0.500 122.022 122.820 -0.498 0.000 1.877 56 A HA -0.002 4.319 4.320 0.000 0.000 0.216 56 A C 2.236 179.231 177.584 -0.981 0.000 1.186 56 A CA 1.784 53.164 52.037 -1.096 0.000 0.620 56 A CB -0.969 17.524 19.000 -0.846 0.000 0.822 56 A HN 0.376 nan 8.150 nan 0.000 0.443 57 V N -0.067 119.412 119.914 -0.725 0.000 2.255 57 V HA -0.276 3.845 4.120 0.000 0.000 0.247 57 V C 3.083 178.865 176.094 -0.520 0.000 1.051 57 V CA 2.083 63.954 62.300 -0.714 0.000 1.018 57 V CB -1.313 30.035 31.823 -0.793 0.000 0.641 57 V HN 0.624 nan 8.190 nan 0.000 0.445 58 A N -0.165 122.424 122.820 -0.385 0.000 1.908 58 A HA -0.140 4.180 4.320 0.000 0.000 0.218 58 A C 2.408 179.794 177.584 -0.331 0.000 1.181 58 A CA 2.300 54.197 52.037 -0.234 0.000 0.627 58 A CB -0.808 18.127 19.000 -0.108 0.000 0.818 58 A HN 0.584 nan 8.150 nan 0.000 0.445 59 A N -0.429 121.970 122.820 -0.702 0.000 1.855 59 A HA -0.118 4.202 4.320 0.000 0.000 0.215 59 A C 1.811 179.043 177.584 -0.586 0.000 1.191 59 A CA 1.476 52.801 52.037 -1.185 0.000 0.613 59 A CB -0.440 17.641 19.000 -1.530 0.000 0.829 59 A HN 0.457 nan 8.150 nan 0.000 0.442 60 E N 0.538 120.410 120.200 -0.548 0.000 2.516 60 E HA -0.044 4.306 4.350 0.000 0.000 0.199 60 E C 1.231 177.739 176.600 -0.153 0.000 1.069 60 E CA 0.907 57.129 56.400 -0.297 0.000 0.876 60 E CB -0.134 29.318 29.700 -0.414 0.000 0.843 60 E HN 0.706 nan 8.360 nan 0.000 0.530 61 S N -1.208 114.417 115.700 -0.125 0.000 2.593 61 S HA 0.158 4.628 4.470 0.000 0.000 0.236 61 S C 1.286 175.960 174.600 0.123 0.000 0.991 61 S CA 0.218 58.440 58.200 0.037 0.000 0.963 61 S CB 0.384 63.669 63.200 0.141 0.000 0.865 61 S HN 0.143 nan 8.310 nan 0.000 0.488 62 S N 1.317 117.050 115.700 0.055 0.000 4.403 62 S HA 0.161 4.632 4.470 0.000 0.000 0.183 62 S C 1.303 175.926 174.600 0.038 0.000 1.070 62 S CA 0.615 58.869 58.200 0.090 0.000 1.145 62 S CB -0.164 63.154 63.200 0.196 0.000 1.585 62 S HN 0.567 nan 8.310 nan 0.000 0.634 63 T N -1.104 113.489 114.554 0.064 0.000 2.993 63 T HA 0.495 4.845 4.350 0.000 0.000 0.260 63 T C 0.792 175.548 174.700 0.092 0.000 0.939 63 T CA 0.430 62.583 62.100 0.088 0.000 0.886 63 T CB 0.234 69.207 68.868 0.174 0.000 1.209 63 T HN 0.750 nan 8.240 nan 0.000 0.518 64 G N 0.277 109.094 108.800 0.028 0.000 2.491 64 G HA2 0.583 4.543 3.960 0.000 0.000 0.327 64 G HA3 0.583 4.543 3.960 0.000 0.000 0.327 64 G C -0.908 174.049 174.900 0.095 0.000 1.189 64 G CA -0.302 44.845 45.100 0.078 0.000 0.956 64 G HN 0.276 nan 8.290 nan 0.000 0.491 65 T N -1.293 113.353 114.554 0.153 0.000 2.724 65 T HA 0.400 4.751 4.350 0.000 0.000 0.274 65 T C 0.822 175.680 174.700 0.263 0.000 0.984 65 T CA -0.422 61.812 62.100 0.224 0.000 1.024 65 T CB 0.800 69.740 68.868 0.119 0.000 1.320 65 T HN 0.683 nan 8.240 nan 0.000 0.555 66 W N 0.802 122.212 121.300 0.184 0.000 2.525 66 W HA 0.236 4.897 4.660 0.001 0.000 0.259 66 W C 0.308 176.806 176.519 -0.035 0.000 1.253 66 W CA 0.635 58.034 57.345 0.089 0.000 1.262 66 W CB -1.100 28.425 29.460 0.110 0.000 1.122 66 W HN 0.535 nan 8.180 nan 0.000 0.607 67 T N 0.869 114.944 114.554 -0.797 0.000 2.896 67 T HA 0.325 4.675 4.350 0.000 0.000 0.297 67 T C -0.481 173.985 174.700 -0.390 0.000 1.108 67 T CA -0.378 61.281 62.100 -0.735 0.000 1.004 67 T CB 1.741 69.780 68.868 -1.382 0.000 1.159 67 T HN -0.201 nan 8.240 nan 0.000 0.499 68 T N 2.698 117.134 114.554 -0.197 0.000 2.853 68 T HA 0.425 4.776 4.350 0.000 0.000 0.298 68 T C 0.245 175.011 174.700 0.109 0.000 0.978 68 T CA -0.346 61.750 62.100 -0.007 0.000 1.152 68 T CB -0.006 68.904 68.868 0.070 0.000 0.914 68 T HN 0.656 nan 8.240 nan 0.000 0.539 69 V N 3.084 123.020 119.914 0.037 0.000 2.513 69 V HA 0.470 4.590 4.120 0.000 0.000 0.299 69 V C 1.181 177.118 176.094 -0.261 0.000 1.035 69 V CA -1.202 61.030 62.300 -0.114 0.000 0.889 69 V CB 1.308 32.975 31.823 -0.260 0.000 0.988 69 V HN 1.042 nan 8.190 nan 0.000 0.440 70 W N 2.588 123.429 121.300 -0.765 0.000 2.425 70 W HA -0.103 4.557 4.660 0.001 0.000 0.277 70 W C 1.465 177.737 176.519 -0.413 0.000 1.231 70 W CA 1.421 58.141 57.345 -1.041 0.000 1.248 70 W CB -1.672 26.824 29.460 -1.607 0.000 1.117 70 W HN 0.759 nan 8.180 nan 0.000 0.568 71 T N -0.844 113.052 114.554 -1.096 0.000 2.897 71 T HA -0.241 4.109 4.350 0.000 0.000 0.271 71 T C 1.135 175.627 174.700 -0.346 0.000 1.084 71 T CA 1.680 63.237 62.100 -0.904 0.000 1.123 71 T CB -0.644 67.623 68.868 -1.003 0.000 0.865 71 T HN -0.061 nan 8.240 nan 0.000 0.496 72 D N 2.000 122.263 120.400 -0.228 0.000 2.158 72 D HA -0.047 4.594 4.640 0.000 0.000 0.197 72 D C 2.349 178.633 176.300 -0.026 0.000 0.995 72 D CA 1.391 55.340 54.000 -0.086 0.000 0.846 72 D CB -0.936 39.849 40.800 -0.025 0.000 0.941 72 D HN 0.607 nan 8.370 nan 0.000 0.456 73 G N 0.151 108.953 108.800 0.004 0.000 2.498 73 G HA2 -0.154 3.806 3.960 0.000 0.000 0.219 73 G HA3 -0.154 3.806 3.960 0.000 0.000 0.219 73 G C 1.613 176.545 174.900 0.054 0.000 1.119 73 G CA 0.098 45.231 45.100 0.055 0.000 0.766 73 G HN 0.286 nan 8.290 nan 0.000 0.552 74 L N -0.409 120.833 121.223 0.030 0.000 2.418 74 L HA 0.170 4.510 4.340 0.000 0.000 0.218 74 L C 1.732 178.619 176.870 0.028 0.000 1.125 74 L CA 0.492 55.353 54.840 0.036 0.000 0.835 74 L CB 0.013 42.082 42.059 0.016 0.000 0.953 74 L HN 0.226 nan 8.230 nan 0.000 0.454 75 T N -2.491 112.079 114.554 0.027 0.000 2.633 75 T HA 0.297 4.647 4.350 0.000 0.000 0.262 75 T C -0.498 174.257 174.700 0.093 0.000 0.920 75 T CA -0.442 61.703 62.100 0.076 0.000 1.062 75 T CB 1.936 70.848 68.868 0.074 0.000 1.390 75 T HN -0.144 nan 8.240 nan 0.000 0.549 76 S N 1.315 117.110 115.700 0.158 0.000 2.622 76 S HA 0.408 4.878 4.470 0.000 0.000 0.283 76 S C 1.284 175.931 174.600 0.078 0.000 1.197 76 S CA -0.695 57.545 58.200 0.067 0.000 1.146 76 S CB -0.290 62.900 63.200 -0.017 0.000 1.007 76 S HN 0.608 nan 8.310 nan 0.000 0.478 77 L N 2.861 124.115 121.223 0.052 0.000 2.042 77 L HA -0.123 4.218 4.340 0.000 0.000 0.210 77 L C 1.842 178.687 176.870 -0.043 0.000 1.076 77 L CA 1.315 56.177 54.840 0.035 0.000 0.749 77 L CB -0.322 41.722 42.059 -0.024 0.000 0.893 77 L HN 0.589 nan 8.230 nan 0.000 0.432 78 D N -0.404 119.945 120.400 -0.084 0.000 2.158 78 D HA -0.244 4.396 4.640 0.000 0.000 0.197 78 D C 2.195 178.401 176.300 -0.156 0.000 0.995 78 D CA 1.234 55.163 54.000 -0.118 0.000 0.846 78 D CB -0.138 40.606 40.800 -0.093 0.000 0.941 78 D HN 0.296 nan 8.370 nan 0.000 0.456 79 R N -0.798 119.564 120.500 -0.231 0.000 2.153 79 R HA -0.099 4.241 4.340 0.000 0.000 0.218 79 R C 1.359 177.348 176.300 -0.517 0.000 1.072 79 R CA 0.911 56.752 56.100 -0.431 0.000 0.990 79 R CB 0.101 29.992 30.300 -0.682 0.000 0.889 79 R HN 0.212 nan 8.270 nan 0.000 0.452 80 Y N 0.525 120.805 120.300 -0.033 0.000 2.483 80 Y HA 0.156 4.707 4.550 0.001 0.000 0.258 80 Y C 0.186 176.081 175.900 -0.010 0.000 1.083 80 Y CA -0.339 57.745 58.100 -0.026 0.000 1.283 80 Y CB 0.137 38.581 38.460 -0.027 0.000 1.178 80 Y HN -0.070 nan 8.280 nan 0.000 0.515 81 K N 1.302 121.769 120.400 0.112 0.000 2.469 81 K HA 0.285 4.605 4.320 0.000 0.000 0.274 81 K C 0.602 177.244 176.600 0.071 0.000 0.983 81 K CA 0.245 56.613 56.287 0.135 0.000 0.974 81 K CB 0.467 32.972 32.500 0.008 0.000 0.913 81 K HN 0.140 nan 8.250 nan 0.000 0.493 82 G N 2.109 110.998 108.800 0.150 0.000 2.476 82 G HA2 0.336 4.296 3.960 0.000 0.000 0.269 82 G HA3 0.336 4.296 3.960 0.000 0.000 0.269 82 G C -0.890 173.989 174.900 -0.035 0.000 1.195 82 G CA -1.011 44.055 45.100 -0.057 0.000 0.843 82 G HN 0.632 nan 8.290 nan 0.000 0.545 83 R N 0.125 120.517 120.500 -0.179 0.000 2.502 83 R HA 0.315 4.655 4.340 0.000 0.000 0.300 83 R C -1.088 175.239 176.300 0.046 0.000 0.984 83 R CA -0.624 55.416 56.100 -0.099 0.000 0.882 83 R CB 1.834 31.921 30.300 -0.355 0.000 1.180 83 R HN 0.514 nan 8.270 nan 0.000 0.444 84 C N 5.226 124.587 119.300 0.102 0.000 2.322 84 C HA 0.249 4.710 4.460 0.000 0.000 0.343 84 C C 0.976 176.069 174.990 0.171 0.000 1.190 84 C CA -0.535 58.570 59.018 0.144 0.000 1.704 84 C CB -1.207 26.647 27.740 0.189 0.000 2.293 84 C HN 0.993 nan 8.230 nan 0.000 0.523 85 Y N 2.094 122.466 120.300 0.119 0.000 2.458 85 Y HA 0.527 5.077 4.550 0.000 0.000 0.256 85 Y C 0.257 176.219 175.900 0.104 0.000 1.159 85 Y CA -0.419 57.728 58.100 0.079 0.000 1.261 85 Y CB -0.153 38.418 38.460 0.185 0.000 1.119 85 Y HN 0.565 nan 8.280 nan 0.000 0.524 86 D N 0.159 120.476 120.400 -0.138 0.000 2.706 86 D HA 0.490 5.130 4.640 0.000 0.000 0.227 86 D C -1.740 174.662 176.300 0.170 0.000 1.233 86 D CA -0.422 53.579 54.000 0.002 0.000 0.768 86 D CB 1.689 42.386 40.800 -0.172 0.000 1.490 86 D HN 0.136 nan 8.370 nan 0.000 0.458 87 I N 2.330 123.026 120.570 0.210 0.000 2.548 87 I HA 0.314 4.484 4.170 0.000 0.000 0.287 87 I C -0.779 175.472 176.117 0.223 0.000 1.103 87 I CA -0.698 60.725 61.300 0.205 0.000 1.049 87 I CB 1.983 40.036 38.000 0.089 0.000 1.232 87 I HN 0.325 nan 8.210 nan 0.000 0.429 88 E N 6.542 126.907 120.200 0.275 0.000 2.238 88 E HA 0.644 4.995 4.350 0.000 0.000 0.267 88 E C -2.919 173.823 176.600 0.236 0.000 0.887 88 E CA -2.355 54.187 56.400 0.237 0.000 0.769 88 E CB 2.192 32.028 29.700 0.227 0.000 1.187 88 E HN 0.125 nan 8.360 nan 0.000 0.416 89 P HA 0.033 nan 4.420 nan 0.000 0.271 89 P C -0.763 176.522 177.300 -0.026 0.000 1.218 89 P CA -0.430 62.679 63.100 0.015 0.000 0.780 89 P CB 0.756 32.453 31.700 -0.004 0.000 0.901 90 V N 5.280 125.124 119.914 -0.117 0.000 2.406 90 V HA 0.224 4.344 4.120 0.000 0.000 0.272 90 V C -1.797 174.258 176.094 -0.064 0.000 1.043 90 V CA -1.760 60.506 62.300 -0.056 0.000 0.915 90 V CB 0.735 32.526 31.823 -0.054 0.000 0.988 90 V HN 0.592 nan 8.190 nan 0.000 0.466 91 P HA 0.141 nan 4.420 nan 0.000 0.263 91 P C 0.853 178.136 177.300 -0.029 0.000 1.195 91 P CA 1.116 64.199 63.100 -0.029 0.000 0.762 91 P CB 0.872 32.562 31.700 -0.017 0.000 0.799 92 G N 2.090 110.871 108.800 -0.033 0.000 2.175 92 G HA2 -0.158 3.802 3.960 0.000 0.000 0.244 92 G HA3 -0.158 3.802 3.960 0.000 0.000 0.244 92 G C -0.146 174.732 174.900 -0.037 0.000 0.982 92 G CA -0.274 44.810 45.100 -0.026 0.000 0.641 92 G HN 0.574 nan 8.290 nan 0.000 0.527 93 E N 0.476 120.637 120.200 -0.064 0.000 2.199 93 E HA 0.442 4.792 4.350 0.000 0.000 0.265 93 E C -0.342 176.175 176.600 -0.138 0.000 0.882 93 E CA -0.759 55.589 56.400 -0.087 0.000 0.759 93 E CB 1.618 31.261 29.700 -0.095 0.000 1.148 93 E HN 0.103 nan 8.360 nan 0.000 0.412 94 D N 0.910 121.246 120.400 -0.107 0.000 2.354 94 D HA -0.040 4.601 4.640 0.000 0.000 0.209 94 D C 0.613 176.826 176.300 -0.144 0.000 1.015 94 D CA 0.595 54.528 54.000 -0.111 0.000 0.867 94 D CB 0.365 41.137 40.800 -0.046 0.000 0.933 94 D HN 0.260 nan 8.370 nan 0.000 0.520 95 N N 0.248 118.862 118.700 -0.143 0.000 2.451 95 N HA 0.035 4.775 4.740 0.000 0.000 0.271 95 N C -1.035 174.418 175.510 -0.094 0.000 1.410 95 N CA -0.054 52.957 53.050 -0.066 0.000 0.884 95 N CB 0.543 39.050 38.487 0.032 0.000 1.332 95 N HN -0.100 nan 8.380 nan 0.000 0.498 96 Q N 0.468 120.064 119.800 -0.339 0.000 2.337 96 Q HA 0.402 4.743 4.340 0.000 0.000 0.270 96 Q C -1.606 174.140 176.000 -0.422 0.000 1.043 96 Q CA -0.687 54.999 55.803 -0.196 0.000 0.794 96 Q CB 1.561 30.240 28.738 -0.099 0.000 1.281 96 Q HN 0.206 nan 8.270 nan 0.000 0.446 97 Y N 1.308 121.606 120.300 -0.003 0.000 2.581 97 Y HA 0.465 5.016 4.550 0.000 0.000 0.345 97 Y C -0.426 175.464 175.900 -0.016 0.000 1.036 97 Y CA -1.137 56.964 58.100 0.001 0.000 1.042 97 Y CB 1.303 39.758 38.460 -0.008 0.000 1.289 97 Y HN 0.430 nan 8.280 nan 0.000 0.471 98 I N 2.476 123.138 120.570 0.153 0.000 2.307 98 I HA 0.460 4.630 4.170 0.000 0.000 0.289 98 I C 0.010 176.088 176.117 -0.066 0.000 1.021 98 I CA -0.775 60.512 61.300 -0.021 0.000 1.224 98 I CB 0.425 38.400 38.000 -0.042 0.000 1.376 98 I HN 0.721 nan 8.210 nan 0.000 0.470 99 A N 7.510 130.275 122.820 -0.092 0.000 2.274 99 A HA 0.604 4.924 4.320 0.000 0.000 0.309 99 A C -1.137 176.371 177.584 -0.126 0.000 1.226 99 A CA -0.336 51.678 52.037 -0.038 0.000 0.853 99 A CB 0.200 19.187 19.000 -0.021 0.000 1.146 99 A HN 0.521 nan 8.150 nan 0.000 0.518 100 Y N 1.668 121.923 120.300 -0.076 0.000 2.326 100 Y HA 0.478 5.029 4.550 0.001 0.000 0.337 100 Y C 0.166 175.954 175.900 -0.186 0.000 1.023 100 Y CA -0.315 57.681 58.100 -0.172 0.000 1.143 100 Y CB 1.710 39.836 38.460 -0.558 0.000 1.183 100 Y HN 0.390 nan 8.280 nan 0.000 0.485 101 V N 2.978 123.035 119.914 0.238 0.000 2.604 101 V HA 0.804 4.924 4.120 0.000 0.000 0.305 101 V C -0.394 175.811 176.094 0.185 0.000 1.043 101 V CA -1.092 61.309 62.300 0.168 0.000 0.888 101 V CB 1.694 33.536 31.823 0.032 0.000 0.995 101 V HN 0.845 nan 8.190 nan 0.000 0.429 102 A N 4.081 126.955 122.820 0.090 0.000 2.304 102 A HA 0.893 5.213 4.320 0.000 0.000 0.323 102 A C -1.333 176.110 177.584 -0.235 0.000 1.195 102 A CA -0.331 51.713 52.037 0.012 0.000 0.826 102 A CB 0.632 19.667 19.000 0.058 0.000 1.184 102 A HN 0.720 nan 8.150 nan 0.000 0.496 106 D N 1.617 122.103 120.400 0.143 0.000 2.263 106 D HA -0.045 4.596 4.640 0.000 0.000 0.208 106 D C 2.045 178.368 176.300 0.039 0.000 0.971 106 D CA 1.291 55.373 54.000 0.136 0.000 0.867 106 D CB 0.024 40.967 40.800 0.238 0.000 0.929 106 D HN 0.426 nan 8.370 nan 0.000 0.492 107 L N -0.702 120.452 121.223 -0.114 0.000 2.376 107 L HA -0.013 4.328 4.340 0.000 0.000 0.219 107 L C 0.194 176.683 176.870 -0.635 0.000 1.133 107 L CA 0.320 54.902 54.840 -0.430 0.000 0.816 107 L CB -0.201 41.460 42.059 -0.664 0.000 0.933 107 L HN -0.101 nan 8.230 nan 0.000 0.449 108 F N -0.322 119.585 119.950 -0.071 0.000 2.450 108 F HA 0.302 4.829 4.527 0.000 0.000 0.332 108 F C 0.661 176.492 175.800 0.050 0.000 1.093 108 F CA -1.177 56.779 58.000 -0.075 0.000 1.003 108 F CB 0.942 39.723 39.000 -0.365 0.000 1.151 108 F HN -0.175 nan 8.300 nan 0.000 0.474 109 E N 1.801 122.161 120.200 0.267 0.000 2.316 109 E HA 0.150 4.500 4.350 0.000 0.000 0.275 109 E C -0.817 175.920 176.600 0.229 0.000 1.029 109 E CA -0.618 55.889 56.400 0.180 0.000 0.871 109 E CB 0.584 30.345 29.700 0.102 0.000 1.022 109 E HN 0.515 nan 8.360 nan 0.000 0.418 110 E N 2.607 122.879 120.200 0.120 0.000 2.452 110 E HA 0.166 4.516 4.350 0.000 0.000 0.261 110 E C 0.922 177.284 176.600 -0.396 0.000 0.987 110 E CA 1.313 57.679 56.400 -0.056 0.000 0.926 110 E CB 0.505 30.170 29.700 -0.059 0.000 0.934 110 E HN 0.815 nan 8.360 nan 0.000 0.452 111 G N 2.550 110.681 108.800 -1.115 0.000 2.180 111 G HA2 -0.340 3.620 3.960 0.000 0.000 0.263 111 G HA3 -0.340 3.620 3.960 0.000 0.000 0.263 111 G C 0.296 174.700 174.900 -0.827 0.000 0.989 111 G CA 0.607 44.754 45.100 -1.588 0.000 0.692 111 G HN 0.537 nan 8.290 nan 0.000 0.526 112 S N -0.627 114.861 115.700 -0.354 0.000 2.601 112 S HA 0.536 5.006 4.470 0.000 0.000 0.312 112 S C 1.469 176.214 174.600 0.242 0.000 1.107 112 S CA 0.069 58.296 58.200 0.044 0.000 1.129 112 S CB 1.335 64.570 63.200 0.059 0.000 0.982 112 S HN 0.522 nan 8.310 nan 0.000 0.469 113 V N 4.892 124.920 119.914 0.190 0.000 2.407 113 V HA -0.120 4.001 4.120 0.000 0.000 0.248 113 V C 2.590 178.549 176.094 -0.224 0.000 1.055 113 V CA 2.408 64.623 62.300 -0.142 0.000 1.049 113 V CB -1.002 30.412 31.823 -0.682 0.000 0.662 113 V HN 0.847 nan 8.190 nan 0.000 0.455 114 T N 0.142 114.632 114.554 -0.106 0.000 2.665 114 T HA -0.267 4.083 4.350 0.000 0.000 0.268 114 T C 1.927 176.701 174.700 0.123 0.000 1.035 114 T CA 2.021 64.139 62.100 0.030 0.000 1.151 114 T CB -0.486 68.445 68.868 0.105 0.000 0.862 114 T HN 0.580 nan 8.240 nan 0.000 0.438 115 N N 0.533 119.322 118.700 0.149 0.000 2.142 115 N HA -0.080 4.661 4.740 0.000 0.000 0.186 115 N C 2.126 177.800 175.510 0.275 0.000 1.023 115 N CA 1.176 54.339 53.050 0.188 0.000 0.852 115 N CB -0.230 38.369 38.487 0.187 0.000 0.998 115 N HN 0.408 nan 8.380 nan 0.000 0.424 116 M N -0.306 119.505 119.600 0.352 0.000 2.080 116 M HA -0.179 4.301 4.480 0.000 0.000 0.260 116 M C 1.503 178.007 176.300 0.340 0.000 1.068 116 M CA 1.569 57.107 55.300 0.396 0.000 1.109 116 M CB -0.176 32.574 32.600 0.249 0.000 1.342 116 M HN 0.029 nan 8.290 nan 0.000 0.405 117 F N 0.554 120.519 119.950 0.025 0.000 2.186 117 F HA -0.131 4.396 4.527 0.000 0.000 0.299 117 F C 2.511 178.345 175.800 0.056 0.000 1.090 117 F CA 1.675 59.685 58.000 0.017 0.000 1.307 117 F CB -1.241 37.757 39.000 -0.003 0.000 1.019 117 F HN 0.186 nan 8.300 nan 0.000 0.489 118 T N -1.076 113.628 114.554 0.251 0.000 2.720 118 T HA -0.180 4.170 4.350 0.000 0.000 0.268 118 T C 2.342 177.105 174.700 0.105 0.000 1.037 118 T CA 1.787 63.981 62.100 0.157 0.000 1.144 118 T CB -0.399 68.546 68.868 0.128 0.000 0.864 118 T HN 0.153 nan 8.240 nan 0.000 0.444 119 S N 0.792 116.542 115.700 0.084 0.000 2.335 119 S HA 0.104 4.575 4.470 0.000 0.000 0.217 119 S C 2.092 176.703 174.600 0.018 0.000 1.032 119 S CA 0.742 58.949 58.200 0.011 0.000 0.985 119 S CB -0.332 62.807 63.200 -0.101 0.000 0.896 119 S HN 0.401 nan 8.310 nan 0.000 0.445 120 I N 1.628 122.190 120.570 -0.015 0.000 2.286 120 I HA -0.093 4.078 4.170 0.000 0.000 0.248 120 I C 1.599 177.858 176.117 0.236 0.000 1.115 120 I CA 1.139 62.461 61.300 0.036 0.000 1.392 120 I CB -0.216 37.721 38.000 -0.105 0.000 1.065 120 I HN 0.265 nan 8.210 nan 0.000 0.418 121 V N -2.844 117.149 119.914 0.132 0.000 3.078 121 V HA 0.481 4.602 4.120 0.000 0.000 0.344 121 V C 1.464 177.640 176.094 0.137 0.000 1.409 121 V CA 0.215 62.645 62.300 0.216 0.000 1.146 121 V CB -0.292 31.437 31.823 -0.157 0.000 1.126 121 V HN 0.213 nan 8.190 nan 0.000 0.513 122 G N 1.871 110.757 108.800 0.144 0.000 2.434 122 G HA2 -0.132 3.828 3.960 0.000 0.000 0.214 122 G HA3 -0.132 3.828 3.960 0.000 0.000 0.214 122 G C 1.167 176.160 174.900 0.155 0.000 1.202 122 G CA 1.353 46.529 45.100 0.127 0.000 0.788 122 G HN 0.560 nan 8.290 nan 0.000 0.539 123 N N -0.447 118.367 118.700 0.190 0.000 2.360 123 N HA -0.006 4.734 4.740 0.000 0.000 0.211 123 N C 2.268 177.977 175.510 0.332 0.000 1.147 123 N CA 0.893 54.086 53.050 0.238 0.000 0.866 123 N CB 0.221 38.851 38.487 0.238 0.000 1.206 123 N HN 0.274 nan 8.380 nan 0.000 0.478 124 V N -0.822 119.216 119.914 0.207 0.000 2.546 124 V HA -0.139 3.981 4.120 0.000 0.000 0.254 124 V C 1.694 177.824 176.094 0.060 0.000 1.076 124 V CA 1.408 63.700 62.300 -0.013 0.000 1.087 124 V CB -1.247 30.354 31.823 -0.369 0.000 0.674 124 V HN -0.054 nan 8.190 nan 0.000 0.470 125 F N 2.311 122.304 119.950 0.071 0.000 2.604 125 F HA 0.295 4.822 4.527 0.001 0.000 0.298 125 F C 2.315 178.234 175.800 0.198 0.000 1.131 125 F CA 1.108 59.179 58.000 0.119 0.000 1.457 125 F CB -0.634 38.424 39.000 0.097 0.000 1.095 125 F HN 0.346 nan 8.300 nan 0.000 0.574 126 G N -1.684 107.324 108.800 0.347 0.000 3.233 126 G HA2 0.048 4.009 3.960 0.000 0.000 0.234 126 G HA3 0.048 4.009 3.960 0.000 0.000 0.234 126 G C 0.092 175.080 174.900 0.147 0.000 1.137 126 G CA -0.210 45.018 45.100 0.214 0.000 0.763 126 G HN 0.006 nan 8.290 nan 0.000 0.549 127 F N 1.512 121.467 119.950 0.007 0.000 2.578 127 F HA 0.210 4.738 4.527 0.000 0.000 0.376 127 F C 1.762 177.551 175.800 -0.019 0.000 1.085 127 F CA 0.050 58.036 58.000 -0.023 0.000 1.260 127 F CB 1.145 40.103 39.000 -0.071 0.000 1.095 127 F HN -0.041 nan 8.300 nan 0.000 0.573 128 K N 2.757 123.157 120.400 0.000 0.000 2.152 128 K HA -0.179 4.141 4.320 0.000 0.000 0.206 128 K C 2.005 178.640 176.600 0.059 0.000 1.048 128 K CA 1.305 57.596 56.287 0.007 0.000 0.933 128 K CB -0.189 32.283 32.500 -0.047 0.000 0.721 128 K HN 0.719 nan 8.250 nan 0.000 0.447 129 A N 1.287 124.181 122.820 0.124 0.000 2.178 129 A HA -0.042 4.279 4.320 0.000 0.000 0.218 129 A C 0.773 178.392 177.584 0.058 0.000 1.157 129 A CA 0.771 52.871 52.037 0.104 0.000 0.689 129 A CB -0.602 18.491 19.000 0.155 0.000 0.787 129 A HN 0.277 nan 8.150 nan 0.000 0.465 130 L N -6.330 114.930 121.223 0.062 0.000 2.354 130 L HA 0.687 5.027 4.340 0.000 0.000 0.264 130 L C 0.439 177.333 176.870 0.040 0.000 1.008 130 L CA -0.820 54.035 54.840 0.025 0.000 0.819 130 L CB 1.520 43.563 42.059 -0.027 0.000 1.339 130 L HN -0.034 nan 8.230 nan 0.000 0.420 131 R N 1.388 121.910 120.500 0.037 0.000 2.223 131 R HA 0.699 5.039 4.340 0.000 0.000 0.198 131 R C -0.012 176.322 176.300 0.056 0.000 0.984 131 R CA 0.649 56.771 56.100 0.036 0.000 1.018 131 R CB 0.470 30.788 30.300 0.031 0.000 0.945 131 R HN 0.854 nan 8.270 nan 0.000 0.479 132 A N 0.713 123.593 122.820 0.100 0.000 2.599 132 A HA 0.586 4.906 4.320 0.000 0.000 0.294 132 A C -2.133 175.554 177.584 0.172 0.000 1.055 132 A CA -0.654 51.528 52.037 0.242 0.000 0.683 132 A CB 1.560 20.679 19.000 0.197 0.000 1.278 132 A HN 0.036 nan 8.150 nan 0.000 0.412 133 L N 0.576 121.927 121.223 0.214 0.000 2.513 133 L HA 0.827 5.167 4.340 0.000 0.000 0.261 133 L C -0.726 176.066 176.870 -0.130 0.000 0.945 133 L CA -0.096 54.638 54.840 -0.177 0.000 0.848 133 L CB 1.996 43.650 42.059 -0.675 0.000 1.334 133 L HN 0.862 nan 8.230 nan 0.000 0.407 134 R N 4.190 124.700 120.500 0.017 0.000 2.515 134 R HA 0.524 4.865 4.340 0.000 0.000 0.291 134 R C -1.851 174.533 176.300 0.140 0.000 1.046 134 R CA -0.863 55.332 56.100 0.159 0.000 0.914 134 R CB 1.605 31.970 30.300 0.107 0.000 1.191 134 R HN 0.672 nan 8.270 nan 0.000 0.435 135 L N 4.746 126.090 121.223 0.203 0.000 2.385 135 L HA 0.201 4.542 4.340 0.000 0.000 0.281 135 L C 0.761 177.547 176.870 -0.140 0.000 1.106 135 L CA 0.648 55.422 54.840 -0.110 0.000 0.856 135 L CB 0.968 42.962 42.059 -0.109 0.000 1.186 135 L HN 0.710 nan 8.230 nan 0.000 0.453 136 E N 2.314 122.332 120.200 -0.304 0.000 2.140 136 E HA 0.075 4.425 4.350 0.000 0.000 0.191 136 E C -0.168 176.256 176.600 -0.293 0.000 0.973 136 E CA 0.544 56.742 56.400 -0.336 0.000 0.829 136 E CB 0.357 29.581 29.700 -0.792 0.000 0.781 136 E HN 0.713 nan 8.360 nan 0.000 0.466 137 D N -1.200 119.015 120.400 -0.308 0.000 2.653 137 D HA 0.393 5.033 4.640 0.000 0.000 0.258 137 D C -1.547 174.812 176.300 0.099 0.000 1.252 137 D CA -0.470 53.503 54.000 -0.045 0.000 0.777 137 D CB 1.333 42.151 40.800 0.030 0.000 1.339 137 D HN -0.150 nan 8.370 nan 0.000 0.422 138 L N 1.318 122.618 121.223 0.129 0.000 2.431 138 L HA 0.499 4.839 4.340 0.000 0.000 0.266 138 L C -0.328 176.466 176.870 -0.126 0.000 0.978 138 L CA -0.918 53.905 54.840 -0.028 0.000 0.822 138 L CB 2.253 44.249 42.059 -0.104 0.000 1.310 138 L HN 0.200 nan 8.230 nan 0.000 0.409 139 R N 4.269 124.488 120.500 -0.468 0.000 2.204 139 R HA 0.374 4.714 4.340 0.000 0.000 0.341 139 R C -0.976 175.120 176.300 -0.339 0.000 1.035 139 R CA -0.631 55.191 56.100 -0.464 0.000 0.887 139 R CB 0.438 30.279 30.300 -0.765 0.000 1.114 139 R HN 0.422 nan 8.270 nan 0.000 0.473 140 I N 7.923 128.296 120.570 -0.327 0.000 2.301 140 I HA 0.262 4.432 4.170 0.000 0.000 0.292 140 I C -1.878 174.094 176.117 -0.241 0.000 1.046 140 I CA -2.864 58.271 61.300 -0.274 0.000 1.282 140 I CB 0.979 38.772 38.000 -0.346 0.000 1.409 140 I HN 0.276 nan 8.210 nan 0.000 0.484 141 P HA 0.217 nan 4.420 nan 0.000 0.272 141 P C -2.302 174.987 177.300 -0.019 0.000 1.223 141 P CA -1.410 61.647 63.100 -0.073 0.000 0.784 141 P CB 0.543 32.225 31.700 -0.029 0.000 0.923 142 P HA -0.181 nan 4.420 nan 0.000 0.216 142 P C 1.549 178.894 177.300 0.074 0.000 1.150 142 P CA 2.193 65.312 63.100 0.031 0.000 0.843 142 P CB -0.454 31.270 31.700 0.040 0.000 0.787 143 A N -1.964 120.906 122.820 0.084 0.000 2.024 143 A HA -0.231 4.089 4.320 0.000 0.000 0.220 143 A C 2.162 179.865 177.584 0.197 0.000 1.164 143 A CA 1.501 53.607 52.037 0.115 0.000 0.643 143 A CB -1.624 17.436 19.000 0.100 0.000 0.806 143 A HN 0.185 nan 8.150 nan 0.000 0.451 144 Y N -0.429 119.905 120.300 0.056 0.000 2.389 144 Y HA 0.067 4.618 4.550 0.000 0.000 0.292 144 Y C 2.264 178.311 175.900 0.245 0.000 1.117 144 Y CA 0.729 58.901 58.100 0.120 0.000 1.195 144 Y CB -0.116 38.374 38.460 0.050 0.000 1.076 144 Y HN 0.033 nan 8.280 nan 0.000 0.548 145 V N 0.892 120.882 119.914 0.127 0.000 2.332 145 V HA -0.314 3.807 4.120 0.000 0.000 0.248 145 V C 2.206 178.404 176.094 0.175 0.000 1.055 145 V CA 2.038 64.390 62.300 0.087 0.000 1.038 145 V CB -0.520 31.342 31.823 0.065 0.000 0.651 145 V HN 0.231 nan 8.190 nan 0.000 0.450 146 K N 0.581 121.056 120.400 0.125 0.000 2.442 146 K HA -0.096 4.225 4.320 0.000 0.000 0.198 146 K C 2.056 178.687 176.600 0.052 0.000 1.044 146 K CA 1.560 57.902 56.287 0.092 0.000 0.948 146 K CB -0.784 31.760 32.500 0.072 0.000 0.762 146 K HN 0.760 nan 8.250 nan 0.000 0.472 147 T N -2.109 112.452 114.554 0.012 0.000 3.129 147 T HA 0.092 4.443 4.350 0.000 0.000 0.251 147 T C 0.471 174.956 174.700 -0.360 0.000 1.117 147 T CA -0.184 61.807 62.100 -0.182 0.000 1.034 147 T CB -0.222 68.463 68.868 -0.304 0.000 0.968 147 T HN -0.167 nan 8.240 nan 0.000 0.526 148 F N 0.323 120.176 119.950 -0.162 0.000 2.422 148 F HA 0.553 5.080 4.527 0.000 0.000 0.333 148 F C 1.302 177.052 175.800 -0.083 0.000 1.095 148 F CA -1.453 56.465 58.000 -0.137 0.000 1.038 148 F CB 1.595 40.500 39.000 -0.159 0.000 1.156 148 F HN -0.269 nan 8.300 nan 0.000 0.483 149 V N 1.961 121.920 119.914 0.074 0.000 2.358 149 V HA 0.063 4.183 4.120 0.000 0.000 0.246 149 V C 1.312 177.425 176.094 0.033 0.000 1.047 149 V CA 1.501 63.816 62.300 0.024 0.000 1.035 149 V CB -1.231 30.586 31.823 -0.009 0.000 0.658 149 V HN 1.152 nan 8.190 nan 0.000 0.452 153 H N -0.999 118.044 119.070 -0.045 0.000 1.855 153 H HA 0.555 5.111 4.556 0.000 0.000 0.178 153 H C 0.766 176.081 175.328 -0.021 0.000 0.923 153 H CA 0.602 56.635 56.048 -0.027 0.000 0.993 153 H CB 0.433 30.183 29.762 -0.020 0.000 1.078 153 H HN 0.349 nan 8.280 nan 0.000 0.349 154 G N 0.570 109.426 108.800 0.094 0.000 2.662 154 G HA2 -0.189 3.771 3.960 0.000 0.000 0.686 154 G HA3 -0.189 3.771 3.960 0.000 0.000 0.686 154 G C 0.627 175.570 174.900 0.072 0.000 1.271 154 G CA -0.221 44.904 45.100 0.041 0.000 0.816 154 G HN 0.241 nan 8.290 nan 0.000 0.608 155 I N 0.402 121.003 120.570 0.051 0.000 2.091 155 I HA -0.346 3.824 4.170 0.000 0.000 0.240 155 I C 3.015 179.182 176.117 0.083 0.000 1.046 155 I CA 2.575 63.915 61.300 0.067 0.000 1.306 155 I CB -0.361 37.667 38.000 0.047 0.000 1.018 155 I HN 0.660 nan 8.210 nan 0.000 0.404 156 Q N 0.245 120.095 119.800 0.082 0.000 2.061 156 Q HA -0.145 4.195 4.340 0.000 0.000 0.204 156 Q C 2.276 178.343 176.000 0.112 0.000 0.984 156 Q CA 1.546 57.411 55.803 0.105 0.000 0.846 156 Q CB -0.706 28.085 28.738 0.088 0.000 0.902 156 Q HN 0.379 nan 8.270 nan 0.000 0.421 157 V N 0.811 120.786 119.914 0.101 0.000 2.407 157 V HA -0.272 3.848 4.120 0.000 0.000 0.248 157 V C 2.210 178.346 176.094 0.070 0.000 1.055 157 V CA 2.047 64.408 62.300 0.103 0.000 1.049 157 V CB -0.550 31.360 31.823 0.144 0.000 0.662 157 V HN 0.456 nan 8.190 nan 0.000 0.455 158 E N 0.263 120.506 120.200 0.073 0.000 2.051 158 E HA -0.239 4.111 4.350 0.000 0.000 0.192 158 E C 2.493 179.109 176.600 0.027 0.000 0.991 158 E CA 1.318 57.745 56.400 0.046 0.000 0.799 158 E CB -0.074 29.688 29.700 0.104 0.000 0.748 158 E HN 0.503 nan 8.360 nan 0.000 0.449 159 R N 0.351 120.866 120.500 0.025 0.000 2.105 159 R HA -0.135 4.206 4.340 0.000 0.000 0.239 159 R C 1.973 178.176 176.300 -0.162 0.000 1.135 159 R CA 1.534 57.570 56.100 -0.107 0.000 0.967 159 R CB -0.153 30.128 30.300 -0.030 0.000 0.861 159 R HN 0.270 nan 8.270 nan 0.000 0.442 160 D N 0.368 120.809 120.400 0.069 0.000 2.144 160 D HA -0.109 4.531 4.640 0.000 0.000 0.200 160 D C 1.634 177.968 176.300 0.058 0.000 0.978 160 D CA 1.183 55.274 54.000 0.153 0.000 0.833 160 D CB 0.040 40.941 40.800 0.168 0.000 0.961 160 D HN 0.212 nan 8.370 nan 0.000 0.470 161 K N 0.060 120.466 120.400 0.010 0.000 2.167 161 K HA 0.067 4.388 4.320 0.000 0.000 0.203 161 K C 2.121 178.710 176.600 -0.018 0.000 1.052 161 K CA 0.358 56.640 56.287 -0.009 0.000 0.956 161 K CB 0.161 32.627 32.500 -0.056 0.000 0.735 161 K HN 0.166 nan 8.250 nan 0.000 0.451 162 L N 0.344 121.540 121.223 -0.046 0.000 2.341 162 L HA 0.014 4.354 4.340 0.000 0.000 0.214 162 L C 0.303 177.098 176.870 -0.125 0.000 1.115 162 L CA -0.020 54.782 54.840 -0.064 0.000 0.820 162 L CB -0.396 41.629 42.059 -0.057 0.000 0.944 162 L HN 0.271 nan 8.230 nan 0.000 0.452 163 N N 1.165 119.751 118.700 -0.190 0.000 2.758 163 N HA -0.192 4.549 4.740 0.000 0.000 0.248 163 N C -0.628 174.641 175.510 -0.401 0.000 1.076 163 N CA 0.736 53.665 53.050 -0.203 0.000 0.696 163 N CB -0.846 37.637 38.487 -0.007 0.000 0.979 163 N HN 0.323 nan 8.380 nan 0.000 0.550 164 K N 1.116 121.073 120.400 -0.738 0.000 2.376 164 K HA 0.504 4.824 4.320 0.000 0.000 0.257 164 K C -1.095 175.039 176.600 -0.776 0.000 0.939 164 K CA -0.520 55.445 56.287 -0.537 0.000 0.809 164 K CB 1.247 33.572 32.500 -0.292 0.000 1.121 164 K HN 0.145 nan 8.250 nan 0.000 0.425 165 Y N -0.803 119.504 120.300 0.012 0.000 2.597 165 Y HA 0.423 4.973 4.550 0.001 0.000 0.340 165 Y C 0.971 176.881 175.900 0.016 0.000 1.097 165 Y CA -0.828 57.282 58.100 0.018 0.000 1.037 165 Y CB 2.411 40.882 38.460 0.018 0.000 1.305 165 Y HN 0.744 nan 8.280 nan 0.000 0.463 166 G N 1.263 110.177 108.800 0.191 0.000 2.143 166 G HA2 -0.195 3.766 3.960 0.000 0.000 0.249 166 G HA3 -0.195 3.766 3.960 0.000 0.000 0.249 166 G C -0.239 174.707 174.900 0.077 0.000 0.981 166 G CA 0.349 45.517 45.100 0.114 0.000 0.665 166 G HN 0.956 nan 8.290 nan 0.000 0.528 167 R N -1.702 118.838 120.500 0.067 0.000 2.765 167 R HA 0.586 4.926 4.340 0.000 0.000 0.277 167 R C 0.317 176.642 176.300 0.042 0.000 1.028 167 R CA -0.505 55.626 56.100 0.052 0.000 0.860 167 R CB 0.047 30.370 30.300 0.038 0.000 1.270 167 R HN 1.039 nan 8.270 nan 0.000 0.484 168 G N 1.352 110.179 108.800 0.046 0.000 2.594 168 G HA2 0.383 4.343 3.960 0.000 0.000 0.243 168 G HA3 0.383 4.343 3.960 0.000 0.000 0.243 168 G C -0.135 174.777 174.900 0.020 0.000 1.229 168 G CA -0.890 44.231 45.100 0.035 0.000 0.843 168 G HN 0.375 nan 8.290 nan 0.000 0.578 169 L N -0.168 121.065 121.223 0.016 0.000 2.399 169 L HA 0.446 4.787 4.340 0.000 0.000 0.266 169 L C 0.042 176.944 176.870 0.054 0.000 1.114 169 L CA -0.552 54.301 54.840 0.023 0.000 0.804 169 L CB 1.180 43.305 42.059 0.110 0.000 1.146 169 L HN 0.213 nan 8.230 nan 0.000 0.451 170 L N 1.317 122.564 121.223 0.041 0.000 2.333 170 L HA 0.637 4.977 4.340 0.000 0.000 0.280 170 L C 0.279 177.227 176.870 0.130 0.000 1.004 170 L CA -0.297 54.603 54.840 0.099 0.000 0.820 170 L CB 1.732 43.825 42.059 0.058 0.000 1.247 170 L HN 0.690 nan 8.230 nan 0.000 0.416 171 G N 0.876 109.770 108.800 0.156 0.000 2.932 171 G HA2 0.655 4.616 3.960 0.000 0.000 0.283 171 G HA3 0.655 4.616 3.960 0.000 0.000 0.283 171 G C -1.675 173.256 174.900 0.052 0.000 1.336 171 G CA -0.542 44.617 45.100 0.100 0.000 1.056 171 G HN 0.682 nan 8.290 nan 0.000 0.522 172 C N -0.235 119.036 119.300 -0.049 0.000 3.178 172 C HA 0.595 5.056 4.460 0.000 0.000 0.428 172 C C -0.351 174.596 174.990 -0.071 0.000 0.967 172 C CA -0.539 58.470 59.018 -0.015 0.000 1.205 172 C CB 0.390 28.146 27.740 0.027 0.000 1.584 172 C HN 0.830 nan 8.230 nan 0.000 0.591 173 T N 7.201 121.738 114.554 -0.028 0.000 2.780 173 T HA 0.414 4.764 4.350 0.000 0.000 0.294 173 T C 0.585 175.283 174.700 -0.003 0.000 0.949 173 T CA -0.267 61.827 62.100 -0.009 0.000 1.074 173 T CB 0.368 69.265 68.868 0.048 0.000 0.910 173 T HN 0.580 nan 8.240 nan 0.000 0.501 174 I N 3.744 124.299 120.570 -0.025 0.000 2.754 174 I HA 0.237 4.408 4.170 0.000 0.000 0.285 174 I C 0.676 176.779 176.117 -0.023 0.000 1.166 174 I CA 0.105 61.335 61.300 -0.117 0.000 1.417 174 I CB 0.034 37.742 38.000 -0.486 0.000 1.382 174 I HN 0.468 nan 8.210 nan 0.000 0.588 175 K N 5.452 125.837 120.400 -0.026 0.000 2.482 175 K HA 0.538 4.858 4.320 0.000 0.000 0.257 175 K C -2.495 174.119 176.600 0.022 0.000 0.969 175 K CA -1.574 54.731 56.287 0.029 0.000 0.842 175 K CB 1.611 34.137 32.500 0.043 0.000 1.359 175 K HN 0.303 nan 8.250 nan 0.000 0.441 176 P HA 0.122 nan 4.420 nan 0.000 0.270 176 P C 0.294 177.630 177.300 0.061 0.000 1.223 176 P CA -0.121 62.999 63.100 0.034 0.000 0.785 176 P CB 0.913 32.614 31.700 0.002 0.000 0.923 177 K N 0.218 120.650 120.400 0.053 0.000 2.015 177 K HA -0.106 4.214 4.320 0.000 0.000 0.216 177 K C 0.822 177.479 176.600 0.095 0.000 1.052 177 K CA 1.373 57.708 56.287 0.081 0.000 0.937 177 K CB -0.322 32.208 32.500 0.049 0.000 0.719 177 K HN 0.415 nan 8.250 nan 0.000 0.446 178 L N -2.288 118.920 121.223 -0.026 0.000 2.333 178 L HA 0.420 4.760 4.340 0.000 0.000 0.263 178 L C 0.761 177.313 176.870 -0.530 0.000 1.014 178 L CA -0.304 54.398 54.840 -0.230 0.000 0.820 178 L CB 2.241 44.195 42.059 -0.175 0.000 1.352 178 L HN 0.496 nan 8.230 nan 0.000 0.421 179 G N 0.925 108.958 108.800 -1.278 0.000 2.253 179 G HA2 -0.170 3.790 3.960 0.000 0.000 0.209 179 G HA3 -0.170 3.790 3.960 0.000 0.000 0.209 179 G C -0.157 174.558 174.900 -0.308 0.000 0.997 179 G CA -0.578 44.030 45.100 -0.820 0.000 0.640 179 G HN 0.304 nan 8.290 nan 0.000 0.496 180 L N 2.434 123.623 121.223 -0.056 0.000 2.395 180 L HA 0.573 4.914 4.340 0.000 0.000 0.269 180 L C 1.455 178.522 176.870 0.328 0.000 1.133 180 L CA -0.069 54.880 54.840 0.182 0.000 0.812 180 L CB 1.434 43.680 42.059 0.311 0.000 1.125 180 L HN 0.455 nan 8.230 nan 0.000 0.452 181 S N 1.309 117.153 115.700 0.240 0.000 2.632 181 S HA 0.349 4.819 4.470 0.000 0.000 0.267 181 S C 1.029 175.760 174.600 0.218 0.000 1.276 181 S CA -0.172 58.159 58.200 0.219 0.000 0.998 181 S CB 1.578 64.853 63.200 0.125 0.000 0.953 181 S HN 0.698 nan 8.310 nan 0.000 0.547 182 A N 1.404 124.344 122.820 0.201 0.000 1.883 182 A HA -0.135 4.185 4.320 0.000 0.000 0.217 182 A C 2.165 179.849 177.584 0.168 0.000 1.186 182 A CA 1.971 54.177 52.037 0.281 0.000 0.624 182 A CB -1.033 18.216 19.000 0.414 0.000 0.822 182 A HN 0.958 nan 8.150 nan 0.000 0.444 183 K N -0.664 119.594 120.400 -0.235 0.000 2.097 183 K HA -0.146 4.174 4.320 0.000 0.000 0.205 183 K C 1.603 178.036 176.600 -0.278 0.000 1.050 183 K CA 1.428 57.235 56.287 -0.801 0.000 0.938 183 K CB -0.159 31.792 32.500 -0.914 0.000 0.718 183 K HN 0.405 nan 8.250 nan 0.000 0.442 184 N N -0.159 118.498 118.700 -0.072 0.000 2.309 184 N HA -0.148 4.593 4.740 0.000 0.000 0.182 184 N C 1.425 176.974 175.510 0.065 0.000 1.018 184 N CA 0.853 53.904 53.050 0.003 0.000 0.876 184 N CB -0.210 38.303 38.487 0.044 0.000 0.972 184 N HN 0.245 nan 8.380 nan 0.000 0.434 185 Y N 1.263 121.569 120.300 0.011 0.000 2.133 185 Y HA -0.072 4.478 4.550 0.000 0.000 0.287 185 Y C 2.459 178.365 175.900 0.010 0.000 1.134 185 Y CA 1.787 59.915 58.100 0.047 0.000 1.133 185 Y CB -0.678 37.843 38.460 0.102 0.000 0.987 185 Y HN 0.051 nan 8.280 nan 0.000 0.502 186 G N -0.527 108.365 108.800 0.154 0.000 2.422 186 G HA2 -0.297 3.663 3.960 0.000 0.000 0.218 186 G HA3 -0.297 3.663 3.960 0.000 0.000 0.218 186 G C 1.771 176.703 174.900 0.053 0.000 1.146 186 G CA 0.881 46.034 45.100 0.089 0.000 0.769 186 G HN 0.346 nan 8.290 nan 0.000 0.547 187 R N 0.578 121.087 120.500 0.015 0.000 2.070 187 R HA 0.010 4.350 4.340 0.000 0.000 0.233 187 R C 2.822 179.154 176.300 0.052 0.000 1.137 187 R CA 1.649 57.779 56.100 0.050 0.000 0.945 187 R CB -0.473 29.828 30.300 0.002 0.000 0.845 187 R HN 0.251 nan 8.270 nan 0.000 0.430 188 A N 0.378 123.187 122.820 -0.019 0.000 1.902 188 A HA -0.094 4.227 4.320 0.000 0.000 0.217 188 A C 2.303 179.849 177.584 -0.064 0.000 1.181 188 A CA 1.594 53.594 52.037 -0.062 0.000 0.623 188 A CB -0.558 18.363 19.000 -0.133 0.000 0.818 188 A HN 0.250 nan 8.150 nan 0.000 0.443 189 V N -1.083 118.793 119.914 -0.063 0.000 2.261 189 V HA -0.294 3.827 4.120 0.000 0.000 0.246 189 V C 2.390 178.503 176.094 0.031 0.000 1.047 189 V CA 2.229 64.513 62.300 -0.027 0.000 1.015 189 V CB -1.062 30.717 31.823 -0.074 0.000 0.642 189 V HN 0.752 nan 8.190 nan 0.000 0.446 190 Y N 1.531 121.810 120.300 -0.034 0.000 2.128 190 Y HA -0.233 4.317 4.550 0.000 0.000 0.284 190 Y C 2.550 178.443 175.900 -0.013 0.000 1.154 190 Y CA 1.984 60.075 58.100 -0.015 0.000 1.149 190 Y CB -0.449 38.007 38.460 -0.005 0.000 0.976 190 Y HN 0.274 nan 8.280 nan 0.000 0.505 191 E N -0.372 119.597 120.200 -0.385 0.000 2.110 191 E HA -0.208 4.142 4.350 0.000 0.000 0.193 191 E C 2.494 178.928 176.600 -0.277 0.000 0.988 191 E CA 1.347 57.478 56.400 -0.448 0.000 0.804 191 E CB -0.913 28.666 29.700 -0.202 0.000 0.745 191 E HN 0.559 nan 8.360 nan 0.000 0.458 192 C N 0.515 119.719 119.300 -0.160 0.000 2.473 192 C HA -0.062 4.398 4.460 0.000 0.000 0.279 192 C C 2.885 177.813 174.990 -0.102 0.000 1.250 192 C CA 0.344 59.302 59.018 -0.101 0.000 1.713 192 C CB -1.136 26.573 27.740 -0.052 0.000 2.066 192 C HN 0.363 nan 8.230 nan 0.000 0.474 193 L N 1.330 122.505 121.223 -0.081 0.000 2.046 193 L HA -0.173 4.167 4.340 0.000 0.000 0.208 193 L C 2.880 179.702 176.870 -0.080 0.000 1.077 193 L CA 1.895 56.702 54.840 -0.056 0.000 0.747 193 L CB -0.797 41.263 42.059 0.003 0.000 0.896 193 L HN 0.480 nan 8.230 nan 0.000 0.432 194 R N 0.599 121.011 120.500 -0.147 0.000 2.241 194 R HA -0.081 4.259 4.340 0.000 0.000 0.224 194 R C 1.902 178.133 176.300 -0.116 0.000 1.101 194 R CA 1.314 57.333 56.100 -0.135 0.000 0.995 194 R CB -0.706 29.420 30.300 -0.291 0.000 0.870 194 R HN 0.288 nan 8.270 nan 0.000 0.463 195 G N -0.621 108.100 108.800 -0.131 0.000 2.712 195 G HA2 0.214 4.175 3.960 0.000 0.000 0.212 195 G HA3 0.214 4.175 3.960 0.000 0.000 0.212 195 G C 0.945 175.799 174.900 -0.077 0.000 1.142 195 G CA 0.370 45.408 45.100 -0.103 0.000 0.789 195 G HN 0.586 nan 8.290 nan 0.000 0.535 196 G N -0.843 107.913 108.800 -0.072 0.000 2.485 196 G HA2 -0.150 3.811 3.960 0.000 0.000 0.181 196 G HA3 -0.150 3.811 3.960 0.000 0.000 0.181 196 G C 0.282 175.138 174.900 -0.074 0.000 0.999 196 G CA -0.378 44.684 45.100 -0.064 0.000 0.721 196 G HN 0.295 nan 8.290 nan 0.000 0.486 197 L N 1.646 122.824 121.223 -0.075 0.000 2.426 197 L HA 0.323 4.663 4.340 0.000 0.000 0.271 197 L C 1.053 177.849 176.870 -0.124 0.000 1.169 197 L CA -0.514 54.283 54.840 -0.071 0.000 0.836 197 L CB 0.632 42.668 42.059 -0.039 0.000 1.112 197 L HN 0.036 nan 8.230 nan 0.000 0.465 198 D N 1.706 121.983 120.400 -0.205 0.000 2.162 198 D HA 0.036 4.677 4.640 0.000 0.000 0.203 198 D C -0.035 175.931 176.300 -0.556 0.000 0.967 198 D CA 1.507 55.229 54.000 -0.464 0.000 0.840 198 D CB 0.312 40.688 40.800 -0.707 0.000 0.972 198 D HN 0.164 nan 8.370 nan 0.000 0.482 199 F N -0.441 119.479 119.950 -0.050 0.000 2.650 199 F HA 0.377 4.904 4.527 0.000 0.000 0.320 199 F C 0.552 176.215 175.800 -0.227 0.000 1.091 199 F CA -0.963 56.951 58.000 -0.144 0.000 0.962 199 F CB 1.643 40.512 39.000 -0.219 0.000 1.363 199 F HN -0.332 nan 8.300 nan 0.000 0.482 203 D N 0.961 121.503 120.400 0.237 0.000 2.368 203 D HA -0.013 4.628 4.640 0.000 0.000 0.240 203 D C 1.504 177.810 176.300 0.011 0.000 1.169 203 D CA 0.018 54.087 54.000 0.116 0.000 0.906 203 D CB 1.077 41.955 40.800 0.130 0.000 1.187 203 D HN 0.402 nan 8.370 nan 0.000 0.435 204 E N 2.243 122.336 120.200 -0.179 0.000 2.130 204 E HA -0.267 4.084 4.350 0.000 0.000 0.196 204 E C 0.784 177.279 176.600 -0.175 0.000 0.998 204 E CA 1.274 57.445 56.400 -0.381 0.000 0.806 204 E CB -0.514 28.530 29.700 -1.094 0.000 0.738 204 E HN 0.516 nan 8.360 nan 0.000 0.459 205 N N 1.078 119.726 118.700 -0.087 0.000 2.398 205 N HA -0.004 4.736 4.740 0.000 0.000 0.188 205 N C -0.011 175.531 175.510 0.055 0.000 1.122 205 N CA -0.033 53.007 53.050 -0.017 0.000 0.866 205 N CB 0.095 38.584 38.487 0.003 0.000 0.970 205 N HN -0.031 nan 8.380 nan 0.000 0.462 206 V N 1.843 121.802 119.914 0.076 0.000 2.372 206 V HA 0.200 4.320 4.120 0.000 0.000 0.261 206 V C 0.243 176.382 176.094 0.075 0.000 1.055 206 V CA -0.276 62.092 62.300 0.113 0.000 0.930 206 V CB -0.235 31.667 31.823 0.131 0.000 1.031 206 V HN 0.309 nan 8.190 nan 0.000 0.479 207 N N 2.636 121.364 118.700 0.047 0.000 3.039 207 N HA 0.245 4.985 4.740 0.000 0.000 0.188 207 N C -0.181 175.355 175.510 0.043 0.000 1.310 207 N CA -0.334 52.737 53.050 0.036 0.000 1.111 207 N CB 0.578 39.061 38.487 -0.007 0.000 1.311 207 N HN 0.490 nan 8.380 nan 0.000 0.490 208 S N 0.197 115.894 115.700 -0.005 0.000 2.720 208 S HA 0.446 4.917 4.470 0.000 0.000 0.278 208 S C -1.766 172.753 174.600 -0.134 0.000 1.172 208 S CA -0.415 57.782 58.200 -0.004 0.000 1.019 208 S CB 1.188 64.496 63.200 0.180 0.000 1.049 208 S HN 0.254 nan 8.310 nan 0.000 0.483 209 Q N 3.230 122.826 119.800 -0.340 0.000 2.615 209 Q HA 0.490 4.830 4.340 0.000 0.000 0.298 209 Q C -2.124 173.603 176.000 -0.455 0.000 1.023 209 Q CA -1.742 53.798 55.803 -0.438 0.000 0.768 209 Q CB 1.412 29.734 28.738 -0.694 0.000 1.500 209 Q HN 0.260 nan 8.270 nan 0.000 0.441 210 P HA -0.178 nan 4.420 nan 0.000 0.216 210 P C 0.644 177.885 177.300 -0.097 0.000 1.153 210 P CA 1.385 64.414 63.100 -0.119 0.000 0.858 210 P CB 0.042 31.745 31.700 0.005 0.000 0.789 211 F N -2.294 117.669 119.950 0.022 0.000 2.502 211 F HA 0.220 4.747 4.527 0.001 0.000 0.298 211 F C 0.964 176.782 175.800 0.030 0.000 1.111 211 F CA 0.289 58.306 58.000 0.028 0.000 1.445 211 F CB -0.654 38.367 39.000 0.034 0.000 1.081 211 F HN -0.167 nan 8.300 nan 0.000 0.558 212 M N 1.296 120.632 119.600 -0.439 0.000 2.331 212 M HA 0.331 4.811 4.480 0.000 0.000 0.228 212 M C -1.422 174.713 176.300 -0.275 0.000 0.986 212 M CA -0.537 54.637 55.300 -0.211 0.000 0.972 212 M CB 0.965 33.550 32.600 -0.025 0.000 2.359 212 M HN -0.208 nan 8.290 nan 0.000 0.459 213 R N 3.820 124.219 120.500 -0.168 0.000 2.441 213 R HA 0.219 4.559 4.340 0.000 0.000 0.284 213 R C 1.110 177.322 176.300 -0.147 0.000 1.070 213 R CA -0.164 55.833 56.100 -0.173 0.000 1.047 213 R CB 0.508 30.677 30.300 -0.217 0.000 1.016 213 R HN 0.950 nan 8.270 nan 0.000 0.477 214 W N 4.567 125.753 121.300 -0.190 0.000 2.335 214 W HA -0.207 4.453 4.660 0.001 0.000 0.311 214 W C 1.165 177.490 176.519 -0.324 0.000 1.213 214 W CA 0.852 58.056 57.345 -0.236 0.000 1.274 214 W CB -0.525 28.715 29.460 -0.366 0.000 1.148 214 W HN 0.572 nan 8.180 nan 0.000 0.498 215 R N 1.032 120.711 120.500 -1.367 0.000 2.120 215 R HA -0.153 4.188 4.340 0.000 0.000 0.234 215 R C 1.893 177.925 176.300 -0.446 0.000 1.123 215 R CA 2.105 57.504 56.100 -1.168 0.000 0.975 215 R CB -0.387 29.055 30.300 -1.430 0.000 0.866 215 R HN 0.033 nan 8.270 nan 0.000 0.446 216 D N -0.211 119.980 120.400 -0.348 0.000 2.117 216 D HA -0.193 4.448 4.640 0.000 0.000 0.197 216 D C 1.850 178.142 176.300 -0.013 0.000 0.987 216 D CA 1.036 54.916 54.000 -0.202 0.000 0.829 216 D CB -0.189 40.568 40.800 -0.072 0.000 0.961 216 D HN 0.262 nan 8.370 nan 0.000 0.460 217 R N -0.220 120.355 120.500 0.126 0.000 2.073 217 R HA -0.138 4.203 4.340 0.000 0.000 0.234 217 R C 2.250 178.763 176.300 0.355 0.000 1.134 217 R CA 0.974 57.240 56.100 0.277 0.000 0.952 217 R CB -0.319 30.119 30.300 0.229 0.000 0.850 217 R HN 0.015 nan 8.270 nan 0.000 0.433 218 F N 0.765 120.762 119.950 0.078 0.000 2.126 218 F HA -0.189 4.338 4.527 0.000 0.000 0.299 218 F C 2.076 177.894 175.800 0.031 0.000 1.096 218 F CA 1.007 59.070 58.000 0.106 0.000 1.255 218 F CB -0.682 38.434 39.000 0.194 0.000 0.997 218 F HN 0.059 nan 8.300 nan 0.000 0.479 219 L N -1.569 119.724 121.223 0.116 0.000 2.027 219 L HA -0.166 4.175 4.340 0.000 0.000 0.206 219 L C 2.282 179.135 176.870 -0.029 0.000 1.074 219 L CA 1.491 56.306 54.840 -0.042 0.000 0.745 219 L CB -1.035 40.875 42.059 -0.249 0.000 0.898 219 L HN -0.050 nan 8.230 nan 0.000 0.433 220 F N -1.339 118.652 119.950 0.068 0.000 2.171 220 F HA -0.161 4.366 4.527 0.001 0.000 0.300 220 F C 2.446 178.258 175.800 0.021 0.000 1.090 220 F CA 0.951 58.980 58.000 0.047 0.000 1.293 220 F CB -1.136 37.900 39.000 0.061 0.000 1.013 220 F HN -0.183 nan 8.300 nan 0.000 0.486 221 V N -0.191 119.832 119.914 0.180 0.000 2.427 221 V HA -0.284 3.837 4.120 0.000 0.000 0.248 221 V C 2.573 178.642 176.094 -0.042 0.000 1.051 221 V CA 1.599 63.895 62.300 -0.006 0.000 1.048 221 V CB -1.279 30.443 31.823 -0.168 0.000 0.666 221 V HN 0.342 nan 8.190 nan 0.000 0.456 222 A N -0.537 122.276 122.820 -0.013 0.000 1.883 222 A HA -0.295 4.026 4.320 0.000 0.000 0.217 222 A C 2.290 179.852 177.584 -0.037 0.000 1.186 222 A CA 2.101 54.085 52.037 -0.088 0.000 0.624 222 A CB -0.535 18.505 19.000 0.066 0.000 0.822 222 A HN 0.605 nan 8.150 nan 0.000 0.444 223 E N -0.297 119.963 120.200 0.099 0.000 2.077 223 E HA -0.151 4.199 4.350 0.000 0.000 0.193 223 E C 2.196 178.839 176.600 0.073 0.000 0.989 223 E CA 1.023 57.505 56.400 0.137 0.000 0.800 223 E CB -0.235 29.555 29.700 0.151 0.000 0.746 223 E HN 0.555 nan 8.360 nan 0.000 0.452 224 A N 1.079 123.931 122.820 0.054 0.000 1.877 224 A HA -0.167 4.153 4.320 0.000 0.000 0.216 224 A C 2.151 179.779 177.584 0.073 0.000 1.186 224 A CA 1.250 53.331 52.037 0.075 0.000 0.620 224 A CB -0.604 18.454 19.000 0.098 0.000 0.822 224 A HN 0.295 nan 8.150 nan 0.000 0.443 225 I N -1.727 118.815 120.570 -0.047 0.000 2.127 225 I HA -0.294 3.876 4.170 0.000 0.000 0.241 225 I C 2.381 178.464 176.117 -0.058 0.000 1.075 225 I CA 1.577 62.810 61.300 -0.110 0.000 1.334 225 I CB -0.509 37.300 38.000 -0.318 0.000 1.040 225 I HN 0.384 nan 8.210 nan 0.000 0.405 226 Y N 0.814 121.154 120.300 0.066 0.000 2.293 226 Y HA -0.209 4.342 4.550 0.000 0.000 0.291 226 Y C 2.530 178.453 175.900 0.039 0.000 1.137 226 Y CA 1.076 59.205 58.100 0.047 0.000 1.202 226 Y CB -0.722 37.758 38.460 0.034 0.000 0.990 226 Y HN 0.134 nan 8.280 nan 0.000 0.537 227 K N 0.208 120.702 120.400 0.157 0.000 2.057 227 K HA -0.108 4.213 4.320 0.000 0.000 0.206 227 K C 2.294 178.993 176.600 0.164 0.000 1.050 227 K CA 1.119 57.444 56.287 0.063 0.000 0.935 227 K CB -0.235 32.157 32.500 -0.179 0.000 0.715 227 K HN 0.198 nan 8.250 nan 0.000 0.439 228 A N 1.007 123.979 122.820 0.254 0.000 1.930 228 A HA -0.204 4.116 4.320 0.000 0.000 0.217 228 A C 2.065 179.733 177.584 0.140 0.000 1.175 228 A CA 1.534 53.724 52.037 0.255 0.000 0.627 228 A CB -0.542 18.581 19.000 0.205 0.000 0.815 228 A HN 0.563 nan 8.150 nan 0.000 0.443 229 Q N -0.538 119.338 119.800 0.127 0.000 2.079 229 Q HA -0.075 4.265 4.340 0.000 0.000 0.200 229 Q C 2.127 178.184 176.000 0.095 0.000 0.974 229 Q CA 1.442 57.307 55.803 0.103 0.000 0.840 229 Q CB -0.317 28.503 28.738 0.137 0.000 0.898 229 Q HN 0.591 nan 8.270 nan 0.000 0.430 230 A N 0.698 123.583 122.820 0.109 0.000 1.930 230 A HA -0.210 4.110 4.320 0.000 0.000 0.217 230 A C 1.883 179.509 177.584 0.071 0.000 1.175 230 A CA 1.516 53.600 52.037 0.079 0.000 0.627 230 A CB -0.580 18.462 19.000 0.071 0.000 0.815 230 A HN 0.609 nan 8.150 nan 0.000 0.443 231 E N -0.326 119.930 120.200 0.093 0.000 2.072 231 E HA -0.163 4.187 4.350 0.000 0.000 0.191 231 E C 2.028 178.666 176.600 0.064 0.000 0.985 231 E CA 1.793 58.248 56.400 0.092 0.000 0.801 231 E CB -0.074 29.717 29.700 0.152 0.000 0.750 231 E HN 0.719 nan 8.360 nan 0.000 0.452 232 T N -3.878 110.711 114.554 0.058 0.000 3.044 232 T HA 0.228 4.578 4.350 0.000 0.000 0.255 232 T C 1.560 176.275 174.700 0.024 0.000 1.073 232 T CA 0.749 62.867 62.100 0.031 0.000 1.125 232 T CB 0.452 69.329 68.868 0.016 0.000 0.908 232 T HN 0.338 nan 8.240 nan 0.000 0.480 233 G N 1.175 109.994 108.800 0.031 0.000 2.159 233 G HA2 -0.199 3.761 3.960 0.000 0.000 0.256 233 G HA3 -0.199 3.761 3.960 0.000 0.000 0.256 233 G C -0.271 174.639 174.900 0.016 0.000 0.977 233 G CA 0.170 45.285 45.100 0.025 0.000 0.652 233 G HN 0.683 nan 8.290 nan 0.000 0.531 234 E N -0.321 119.883 120.200 0.007 0.000 2.212 234 E HA 0.540 4.890 4.350 0.000 0.000 0.268 234 E C 0.147 176.738 176.600 -0.015 0.000 0.902 234 E CA -1.082 55.309 56.400 -0.015 0.000 0.779 234 E CB 2.634 32.311 29.700 -0.038 0.000 1.172 234 E HN 0.066 nan 8.360 nan 0.000 0.409 235 V N 3.664 123.561 119.914 -0.028 0.000 2.599 235 V HA -0.003 4.117 4.120 0.000 0.000 0.300 235 V C 0.298 176.355 176.094 -0.061 0.000 1.034 235 V CA 0.447 62.737 62.300 -0.017 0.000 1.115 235 V CB 0.032 31.844 31.823 -0.019 0.000 0.934 235 V HN 0.521 nan 8.190 nan 0.000 0.485 236 K N 2.963 123.354 120.400 -0.015 0.000 2.350 236 K HA 0.849 5.169 4.320 0.000 0.000 0.241 236 K C 0.009 176.643 176.600 0.056 0.000 0.994 236 K CA -0.440 55.828 56.287 -0.032 0.000 0.839 236 K CB 2.433 34.932 32.500 -0.001 0.000 1.244 236 K HN 0.850 nan 8.250 nan 0.000 0.443 237 G N -0.166 108.730 108.800 0.159 0.000 2.677 237 G HA2 0.466 4.426 3.960 0.000 0.000 0.291 237 G HA3 0.466 4.426 3.960 0.000 0.000 0.291 237 G C -2.055 173.051 174.900 0.343 0.000 1.435 237 G CA -0.417 44.879 45.100 0.327 0.000 0.826 237 G HN 0.633 nan 8.290 nan 0.000 0.491 238 H N -0.449 118.691 119.070 0.117 0.000 3.017 238 H HA 0.500 5.056 4.556 0.000 0.000 0.340 238 H C -1.280 174.059 175.328 0.018 0.000 1.014 238 H CA -0.782 55.257 56.048 -0.015 0.000 1.341 238 H CB 0.812 30.561 29.762 -0.022 0.000 1.739 238 H HN 0.407 nan 8.280 nan 0.000 0.506 239 Y N 5.536 125.572 120.300 -0.440 0.000 2.730 239 Y HA 0.122 4.672 4.550 0.001 0.000 0.354 239 Y C 0.231 176.002 175.900 -0.215 0.000 1.139 239 Y CA -0.605 57.308 58.100 -0.312 0.000 1.516 239 Y CB -0.672 37.588 38.460 -0.334 0.000 1.204 239 Y HN 0.438 nan 8.280 nan 0.000 0.520 240 L N 4.208 125.435 121.223 0.007 0.000 2.360 240 L HA 0.148 4.489 4.340 0.000 0.000 0.276 240 L C 0.690 177.558 176.870 -0.004 0.000 1.121 240 L CA -0.260 54.488 54.840 -0.154 0.000 0.845 240 L CB 0.340 41.918 42.059 -0.802 0.000 1.143 240 L HN 0.548 nan 8.230 nan 0.000 0.452 241 N N 2.236 121.022 118.700 0.144 0.000 2.452 241 N HA 0.123 4.863 4.740 0.000 0.000 0.266 241 N C 0.375 176.021 175.510 0.226 0.000 1.175 241 N CA 0.144 53.305 53.050 0.185 0.000 0.945 241 N CB 1.758 40.341 38.487 0.160 0.000 1.063 241 N HN 0.722 nan 8.380 nan 0.000 0.472 242 A N 2.649 125.556 122.820 0.145 0.000 2.267 242 A HA 0.098 4.419 4.320 0.000 0.000 0.213 242 A C 0.721 178.320 177.584 0.024 0.000 1.192 242 A CA -0.007 52.055 52.037 0.042 0.000 0.851 242 A CB -0.165 18.834 19.000 -0.002 0.000 0.881 242 A HN 0.567 nan 8.150 nan 0.000 0.494 243 T N 1.909 116.542 114.554 0.131 0.000 2.866 243 T HA 0.424 4.775 4.350 0.000 0.000 0.293 243 T C 0.238 174.937 174.700 -0.002 0.000 1.005 243 T CA 0.976 63.156 62.100 0.133 0.000 1.162 243 T CB 0.499 69.381 68.868 0.023 0.000 0.968 243 T HN 0.733 nan 8.240 nan 0.000 0.530 244 A N 2.593 125.406 122.820 -0.012 0.000 2.568 244 A HA 0.817 5.138 4.320 0.000 0.000 0.291 244 A C 1.315 178.872 177.584 -0.046 0.000 1.159 244 A CA -0.276 51.718 52.037 -0.070 0.000 0.679 244 A CB 0.581 19.492 19.000 -0.148 0.000 1.285 244 A HN 0.743 nan 8.150 nan 0.000 0.428 245 G N -0.803 107.965 108.800 -0.054 0.000 2.421 245 G HA2 0.337 4.297 3.960 0.000 0.000 0.217 245 G HA3 0.337 4.297 3.960 0.000 0.000 0.217 245 G C 0.708 175.585 174.900 -0.037 0.000 1.143 245 G CA 1.834 46.911 45.100 -0.039 0.000 0.784 245 G HN 1.615 nan 8.290 nan 0.000 0.541 246 T N -4.263 110.260 114.554 -0.051 0.000 2.901 246 T HA 0.314 4.664 4.350 0.000 0.000 0.293 246 T C 0.818 175.476 174.700 -0.070 0.000 1.084 246 T CA -0.319 61.751 62.100 -0.050 0.000 1.008 246 T CB 1.441 70.281 68.868 -0.046 0.000 1.170 246 T HN -0.086 nan 8.240 nan 0.000 0.509 247 C N 0.641 119.902 119.300 -0.065 0.000 2.435 247 C HA 0.018 4.478 4.460 0.000 0.000 0.279 247 C C 2.605 177.527 174.990 -0.113 0.000 1.321 247 C CA 0.705 59.670 59.018 -0.090 0.000 1.752 247 C CB -1.336 26.361 27.740 -0.070 0.000 1.959 247 C HN 1.009 nan 8.230 nan 0.000 0.500 248 E N 0.985 121.131 120.200 -0.090 0.000 2.077 248 E HA -0.153 4.197 4.350 0.000 0.000 0.193 248 E C 2.212 178.737 176.600 -0.126 0.000 0.989 248 E CA 1.063 57.408 56.400 -0.092 0.000 0.800 248 E CB -0.264 29.400 29.700 -0.059 0.000 0.746 248 E HN 0.537 nan 8.360 nan 0.000 0.452 249 E N -0.015 120.104 120.200 -0.135 0.000 2.107 249 E HA -0.127 4.223 4.350 0.000 0.000 0.191 249 E C 2.020 178.435 176.600 -0.309 0.000 0.982 249 E CA 0.643 56.923 56.400 -0.200 0.000 0.809 249 E CB -0.253 29.345 29.700 -0.169 0.000 0.756 249 E HN 0.336 nan 8.360 nan 0.000 0.459 250 M N -0.124 119.329 119.600 -0.244 0.000 2.080 250 M HA -0.183 4.297 4.480 0.000 0.000 0.260 250 M C 1.905 178.020 176.300 -0.309 0.000 1.068 250 M CA 1.377 56.520 55.300 -0.261 0.000 1.109 250 M CB 0.019 32.496 32.600 -0.205 0.000 1.342 250 M HN 0.014 nan 8.290 nan 0.000 0.405 251 M N 0.221 119.646 119.600 -0.292 0.000 2.175 251 M HA -0.149 4.332 4.480 0.000 0.000 0.264 251 M C 1.905 178.016 176.300 -0.315 0.000 1.063 251 M CA 1.651 56.738 55.300 -0.356 0.000 1.119 251 M CB -1.156 31.263 32.600 -0.302 0.000 1.377 251 M HN 0.279 nan 8.290 nan 0.000 0.415 252 K N -0.163 120.082 120.400 -0.259 0.000 2.097 252 K HA -0.138 4.182 4.320 0.000 0.000 0.206 252 K C 2.124 178.559 176.600 -0.276 0.000 1.049 252 K CA 1.233 57.412 56.287 -0.180 0.000 0.933 252 K CB -0.044 32.397 32.500 -0.099 0.000 0.717 252 K HN 0.333 nan 8.250 nan 0.000 0.442 253 R N 0.002 120.140 120.500 -0.603 0.000 2.090 253 R HA 0.006 4.346 4.340 0.000 0.000 0.228 253 R C 2.349 178.617 176.300 -0.053 0.000 1.110 253 R CA 1.014 56.688 56.100 -0.710 0.000 0.973 253 R CB -0.231 29.514 30.300 -0.926 0.000 0.869 253 R HN 0.137 nan 8.270 nan 0.000 0.440 254 A N 1.240 123.981 122.820 -0.132 0.000 1.902 254 A HA -0.030 4.290 4.320 0.000 0.000 0.217 254 A C 1.398 179.029 177.584 0.079 0.000 1.181 254 A CA 0.790 52.803 52.037 -0.040 0.000 0.623 254 A CB -0.421 18.391 19.000 -0.312 0.000 0.818 254 A HN 0.043 nan 8.150 nan 0.000 0.443 258 K N 0.513 121.047 120.400 0.223 0.000 2.026 258 K HA -0.165 4.156 4.320 0.000 0.000 0.208 258 K C 1.323 178.017 176.600 0.157 0.000 1.048 258 K CA 1.797 58.195 56.287 0.185 0.000 0.929 258 K CB -0.119 32.513 32.500 0.219 0.000 0.713 258 K HN 0.351 nan 8.250 nan 0.000 0.439 259 E N 0.736 121.036 120.200 0.166 0.000 2.268 259 E HA -0.125 4.225 4.350 0.000 0.000 0.195 259 E C 1.870 178.553 176.600 0.138 0.000 0.995 259 E CA 0.735 57.217 56.400 0.136 0.000 0.836 259 E CB 0.038 29.815 29.700 0.128 0.000 0.763 259 E HN 0.433 nan 8.360 nan 0.000 0.491 260 L N -0.641 120.685 121.223 0.173 0.000 2.567 260 L HA 0.136 4.476 4.340 0.000 0.000 0.225 260 L C 1.356 178.367 176.870 0.235 0.000 1.119 260 L CA 0.408 55.365 54.840 0.196 0.000 0.871 260 L CB -0.068 42.117 42.059 0.210 0.000 1.036 260 L HN 0.185 nan 8.230 nan 0.000 0.459 261 G N 0.926 109.840 108.800 0.190 0.000 2.155 261 G HA2 -0.276 3.685 3.960 0.000 0.000 0.257 261 G HA3 -0.276 3.685 3.960 0.000 0.000 0.257 261 G C 0.429 175.469 174.900 0.234 0.000 0.983 261 G CA 0.366 45.583 45.100 0.195 0.000 0.676 261 G HN 0.271 nan 8.290 nan 0.000 0.528 262 V N -1.987 118.035 119.914 0.179 0.000 2.881 262 V HA 0.643 4.764 4.120 0.000 0.000 0.303 262 V C 0.188 176.333 176.094 0.085 0.000 1.070 262 V CA -0.787 61.569 62.300 0.093 0.000 1.074 262 V CB 1.174 33.004 31.823 0.012 0.000 1.012 262 V HN 0.101 nan 8.190 nan 0.000 0.482 263 P HA 0.185 nan 4.420 nan 0.000 0.222 263 P C 0.214 177.537 177.300 0.038 0.000 1.153 263 P CA 0.906 64.047 63.100 0.069 0.000 0.798 263 P CB 0.640 32.404 31.700 0.108 0.000 0.796 264 I N -0.426 120.170 120.570 0.042 0.000 2.841 264 I HA 0.375 4.546 4.170 0.000 0.000 0.298 264 I C -1.165 174.949 176.117 -0.005 0.000 1.304 264 I CA -1.608 59.683 61.300 -0.015 0.000 1.019 264 I CB 2.477 40.430 38.000 -0.078 0.000 1.282 264 I HN -0.237 nan 8.210 nan 0.000 0.432 265 I N 4.065 124.615 120.570 -0.034 0.000 3.206 265 I HA 0.687 4.857 4.170 0.000 0.000 0.313 265 I C -0.977 175.133 176.117 -0.012 0.000 1.103 265 I CA -0.980 60.319 61.300 -0.002 0.000 0.985 265 I CB 2.217 40.237 38.000 0.033 0.000 1.240 265 I HN 0.704 nan 8.210 nan 0.000 0.464 266 M N 1.019 120.659 119.600 0.067 0.000 2.658 266 M HA 0.603 5.083 4.480 0.000 0.000 0.295 266 M C -1.476 174.929 176.300 0.176 0.000 1.248 266 M CA -0.582 54.788 55.300 0.117 0.000 0.843 266 M CB 2.596 35.342 32.600 0.243 0.000 1.749 266 M HN 0.788 nan 8.290 nan 0.000 0.464 267 H N 0.303 119.395 119.070 0.036 0.000 3.029 267 H HA 0.287 4.844 4.556 0.000 0.000 0.358 267 H C -1.809 173.556 175.328 0.061 0.000 1.129 267 H CA -0.565 55.498 56.048 0.025 0.000 1.230 267 H CB 2.039 31.800 29.762 -0.002 0.000 1.827 267 H HN 0.857 nan 8.280 nan 0.000 0.530 268 D N 5.649 125.780 120.400 -0.449 0.000 2.453 268 D HA -0.018 4.623 4.640 0.000 0.000 0.223 268 D C 1.132 177.106 176.300 -0.544 0.000 1.183 268 D CA -0.133 53.685 54.000 -0.302 0.000 0.933 268 D CB 0.003 40.663 40.800 -0.234 0.000 1.038 268 D HN 0.550 nan 8.370 nan 0.000 0.513 269 Y N 1.247 121.256 120.300 -0.486 0.000 2.256 269 Y HA -0.169 4.381 4.550 0.000 0.000 0.288 269 Y C 1.348 176.967 175.900 -0.468 0.000 1.155 269 Y CA 1.119 58.971 58.100 -0.414 0.000 1.203 269 Y CB -0.510 37.812 38.460 -0.231 0.000 0.980 269 Y HN 0.249 nan 8.280 nan 0.000 0.530 270 L N 0.353 121.050 121.223 -0.877 0.000 2.127 270 L HA -0.065 4.276 4.340 0.000 0.000 0.203 270 L C 2.654 179.261 176.870 -0.437 0.000 1.080 270 L CA 1.557 55.908 54.840 -0.814 0.000 0.768 270 L CB -0.859 40.746 42.059 -0.756 0.000 0.924 270 L HN 0.432 nan 8.230 nan 0.000 0.444 271 T N -3.420 110.939 114.554 -0.325 0.000 2.985 271 T HA -0.014 4.337 4.350 0.000 0.000 0.266 271 T C 1.848 176.438 174.700 -0.184 0.000 1.076 271 T CA 0.847 62.820 62.100 -0.212 0.000 1.135 271 T CB -0.434 68.336 68.868 -0.163 0.000 0.890 271 T HN 0.335 nan 8.240 nan 0.000 0.480 272 G N 1.232 109.890 108.800 -0.236 0.000 2.396 272 G HA2 0.451 4.411 3.960 0.000 0.000 0.214 272 G HA3 0.451 4.411 3.960 0.000 0.000 0.214 272 G C 0.835 175.706 174.900 -0.049 0.000 1.166 272 G CA 0.158 45.199 45.100 -0.098 0.000 0.793 272 G HN 1.205 nan 8.290 nan 0.000 0.533 273 G N -1.762 106.945 108.800 -0.155 0.000 2.617 273 G HA2 -0.020 3.941 3.960 0.000 0.000 0.686 273 G HA3 -0.020 3.941 3.960 0.000 0.000 0.686 273 G C 0.112 174.958 174.900 -0.089 0.000 1.214 273 G CA -0.219 44.782 45.100 -0.164 0.000 0.796 273 G HN 0.061 nan 8.290 nan 0.000 0.654 274 F N 0.745 120.706 119.950 0.019 0.000 2.171 274 F HA -0.020 4.507 4.527 0.001 0.000 0.300 274 F C 3.119 178.943 175.800 0.040 0.000 1.090 274 F CA 2.320 60.339 58.000 0.032 0.000 1.293 274 F CB -0.682 38.286 39.000 -0.054 0.000 1.013 274 F HN 0.564 nan 8.300 nan 0.000 0.486 275 T N -0.110 114.568 114.554 0.207 0.000 2.652 275 T HA -0.211 4.139 4.350 0.000 0.000 0.267 275 T C 2.313 177.059 174.700 0.077 0.000 1.039 275 T CA 1.521 63.693 62.100 0.121 0.000 1.153 275 T CB -0.731 68.186 68.868 0.082 0.000 0.863 275 T HN 0.285 nan 8.240 nan 0.000 0.428 276 A N 1.649 124.507 122.820 0.064 0.000 1.902 276 A HA -0.135 4.185 4.320 0.000 0.000 0.217 276 A C 2.163 179.721 177.584 -0.044 0.000 1.181 276 A CA 2.040 54.079 52.037 0.002 0.000 0.623 276 A CB -0.936 18.078 19.000 0.023 0.000 0.818 276 A HN 0.525 nan 8.150 nan 0.000 0.443 277 N N -0.532 118.222 118.700 0.090 0.000 2.104 277 N HA -0.133 4.608 4.740 0.000 0.000 0.190 277 N C 1.672 177.210 175.510 0.047 0.000 1.024 277 N CA 2.311 55.414 53.050 0.090 0.000 0.853 277 N CB -0.343 38.321 38.487 0.294 0.000 1.008 277 N HN 0.409 nan 8.380 nan 0.000 0.424 278 T N -1.026 113.585 114.554 0.095 0.000 2.746 278 T HA -0.083 4.268 4.350 0.000 0.000 0.267 278 T C 2.005 176.720 174.700 0.025 0.000 1.039 278 T CA 1.427 63.571 62.100 0.072 0.000 1.142 278 T CB -0.465 68.459 68.868 0.093 0.000 0.866 278 T HN 0.170 nan 8.240 nan 0.000 0.444 279 S N 1.191 116.894 115.700 0.006 0.000 2.368 279 S HA -0.034 4.436 4.470 0.000 0.000 0.225 279 S C 1.921 176.516 174.600 -0.008 0.000 1.030 279 S CA 0.713 58.909 58.200 -0.006 0.000 0.999 279 S CB -0.443 62.740 63.200 -0.029 0.000 0.844 279 S HN 0.254 nan 8.310 nan 0.000 0.459 280 L N 1.712 122.894 121.223 -0.069 0.000 2.056 280 L HA 0.084 4.425 4.340 0.000 0.000 0.207 280 L C 2.337 179.216 176.870 0.016 0.000 1.078 280 L CA 1.695 56.491 54.840 -0.073 0.000 0.749 280 L CB -0.998 40.910 42.059 -0.252 0.000 0.901 280 L HN 0.237 nan 8.230 nan 0.000 0.433 281 A N -0.253 122.562 122.820 -0.008 0.000 1.902 281 A HA -0.204 4.116 4.320 0.000 0.000 0.217 281 A C 2.277 179.855 177.584 -0.009 0.000 1.181 281 A CA 2.169 54.199 52.037 -0.011 0.000 0.623 281 A CB -0.885 18.105 19.000 -0.018 0.000 0.818 281 A HN 0.494 nan 8.150 nan 0.000 0.443 282 I N -2.153 118.423 120.570 0.009 0.000 2.226 282 I HA -0.256 3.914 4.170 0.000 0.000 0.245 282 I C 2.447 178.573 176.117 0.015 0.000 1.100 282 I CA 1.681 62.980 61.300 -0.001 0.000 1.374 282 I CB -0.356 37.651 38.000 0.010 0.000 1.057 282 I HN 0.548 nan 8.210 nan 0.000 0.413 283 Y N 0.867 121.139 120.300 -0.047 0.000 2.181 283 Y HA -0.317 4.233 4.550 0.001 0.000 0.288 283 Y C 2.690 178.578 175.900 -0.020 0.000 1.146 283 Y CA 1.585 59.665 58.100 -0.033 0.000 1.164 283 Y CB -0.407 38.030 38.460 -0.039 0.000 0.982 283 Y HN 0.185 nan 8.280 nan 0.000 0.515 284 C N 0.192 119.531 119.300 0.065 0.000 2.425 284 C HA -0.125 4.335 4.460 0.000 0.000 0.277 284 C C 2.745 177.699 174.990 -0.060 0.000 1.280 284 C CA 1.376 60.408 59.018 0.024 0.000 1.744 284 C CB -1.214 26.573 27.740 0.078 0.000 1.989 284 C HN 0.583 nan 8.230 nan 0.000 0.491 285 R N 1.891 122.305 120.500 -0.142 0.000 2.073 285 R HA -0.094 4.246 4.340 0.000 0.000 0.234 285 R C 1.404 177.615 176.300 -0.149 0.000 1.134 285 R CA 2.030 57.992 56.100 -0.230 0.000 0.952 285 R CB -0.845 29.338 30.300 -0.196 0.000 0.850 285 R HN 0.411 nan 8.270 nan 0.000 0.433 286 D N -0.307 119.995 120.400 -0.163 0.000 2.348 286 D HA -0.025 4.615 4.640 0.000 0.000 0.216 286 D C 0.278 176.453 176.300 -0.207 0.000 0.970 286 D CA 0.714 54.614 54.000 -0.166 0.000 0.889 286 D CB 0.049 40.749 40.800 -0.167 0.000 0.912 286 D HN 0.358 nan 8.370 nan 0.000 0.524 287 N N -0.657 117.888 118.700 -0.258 0.000 2.160 287 N HA 0.116 4.857 4.740 0.000 0.000 0.226 287 N C 0.800 176.272 175.510 -0.064 0.000 1.256 287 N CA 0.263 53.176 53.050 -0.229 0.000 0.890 287 N CB 1.858 40.052 38.487 -0.489 0.000 1.116 287 N HN 0.048 nan 8.380 nan 0.000 0.517 288 G N 1.712 110.533 108.800 0.036 0.000 2.221 288 G HA2 -0.271 3.690 3.960 0.000 0.000 0.265 288 G HA3 -0.271 3.690 3.960 0.000 0.000 0.265 288 G C -0.158 174.787 174.900 0.075 0.000 1.041 288 G CA 0.180 45.364 45.100 0.141 0.000 0.807 288 G HN 0.253 nan 8.290 nan 0.000 0.502 289 L N -0.198 121.107 121.223 0.138 0.000 2.309 289 L HA 0.551 4.892 4.340 0.000 0.000 0.282 289 L C 1.090 178.022 176.870 0.104 0.000 1.036 289 L CA -1.043 53.847 54.840 0.082 0.000 0.806 289 L CB 1.355 43.476 42.059 0.103 0.000 1.220 289 L HN 0.063 nan 8.230 nan 0.000 0.429 290 L N 3.731 124.922 121.223 -0.054 0.000 2.397 290 L HA 0.221 4.561 4.340 0.000 0.000 0.271 290 L C -0.436 176.360 176.870 -0.123 0.000 1.148 290 L CA -0.301 54.477 54.840 -0.103 0.000 0.825 290 L CB 1.150 43.082 42.059 -0.211 0.000 1.117 290 L HN 0.382 nan 8.230 nan 0.000 0.456 291 L N 3.519 124.651 121.223 -0.152 0.000 2.345 291 L HA 0.338 4.679 4.340 0.000 0.000 0.274 291 L C -0.506 176.178 176.870 -0.311 0.000 0.999 291 L CA -0.267 54.471 54.840 -0.169 0.000 0.849 291 L CB 0.970 42.985 42.059 -0.074 0.000 1.220 291 L HN 0.449 nan 8.230 nan 0.000 0.422 292 H N 5.358 124.126 119.070 -0.503 0.000 2.580 292 H HA 0.565 5.122 4.556 0.001 0.000 0.322 292 H C -0.868 174.335 175.328 -0.208 0.000 1.082 292 H CA -0.392 55.314 56.048 -0.570 0.000 1.383 292 H CB 0.758 29.866 29.762 -1.089 0.000 1.450 292 H HN 0.507 nan 8.280 nan 0.000 0.505 293 I N 5.785 125.950 120.570 -0.675 0.000 2.362 293 I HA 0.122 4.293 4.170 0.000 0.000 0.289 293 I C 0.034 175.953 176.117 -0.330 0.000 0.994 293 I CA -0.477 60.601 61.300 -0.370 0.000 1.158 293 I CB 0.927 38.724 38.000 -0.338 0.000 1.315 293 I HN 0.727 nan 8.210 nan 0.000 0.451 294 H N 7.447 126.421 119.070 -0.160 0.000 2.473 294 H HA 0.322 4.878 4.556 0.001 0.000 0.327 294 H C 0.326 175.622 175.328 -0.053 0.000 1.105 294 H CA -0.466 55.476 56.048 -0.178 0.000 1.280 294 H CB 1.449 31.146 29.762 -0.107 0.000 1.450 294 H HN 0.587 nan 8.280 nan 0.000 0.492 295 R N 3.181 123.494 120.500 -0.311 0.000 2.555 295 R HA 0.396 4.737 4.340 0.000 0.000 0.272 295 R C 0.222 176.550 176.300 0.047 0.000 1.089 295 R CA -0.381 55.720 56.100 0.002 0.000 1.126 295 R CB -0.121 30.139 30.300 -0.068 0.000 1.250 295 R HN 0.376 nan 8.270 nan 0.000 0.551 296 A N 1.742 124.703 122.820 0.235 0.000 2.598 296 A HA 0.040 4.360 4.320 0.000 0.000 0.239 296 A C 1.008 178.600 177.584 0.012 0.000 1.032 296 A CA 1.046 53.200 52.037 0.195 0.000 0.760 296 A CB -0.223 18.852 19.000 0.125 0.000 0.946 296 A HN 0.905 nan 8.150 nan 0.000 0.512 297 M N 0.673 120.263 119.600 -0.018 0.000 2.995 297 M HA -0.324 4.156 4.480 0.000 0.000 0.207 297 M C 0.930 177.166 176.300 -0.105 0.000 0.593 297 M CA 2.251 57.498 55.300 -0.088 0.000 0.791 297 M CB -2.224 30.309 32.600 -0.111 0.000 2.827 297 M HN 1.290 nan 8.290 nan 0.000 0.293 298 H N -0.119 118.887 119.070 -0.105 0.000 2.353 298 H HA 0.174 4.731 4.556 0.000 0.000 0.298 298 H C 1.815 177.115 175.328 -0.047 0.000 1.103 298 H CA 2.297 58.312 56.048 -0.056 0.000 1.293 298 H CB -0.721 29.047 29.762 0.010 0.000 1.372 298 H HN 0.554 nan 8.280 nan 0.000 0.501 299 A N 1.079 123.349 122.820 -0.917 0.000 2.070 299 A HA -0.053 4.268 4.320 0.000 0.000 0.220 299 A C 2.547 179.980 177.584 -0.251 0.000 1.159 299 A CA 1.282 52.965 52.037 -0.591 0.000 0.656 299 A CB -0.811 17.837 19.000 -0.586 0.000 0.800 299 A HN 0.378 nan 8.150 nan 0.000 0.453 300 V N -0.259 119.539 119.914 -0.194 0.000 2.490 300 V HA -0.229 3.892 4.120 0.000 0.000 0.250 300 V C 2.181 178.239 176.094 -0.060 0.000 1.061 300 V CA 2.058 64.295 62.300 -0.104 0.000 1.064 300 V CB -0.492 31.279 31.823 -0.086 0.000 0.670 300 V HN 0.617 nan 8.190 nan 0.000 0.461 301 I N 0.476 121.011 120.570 -0.058 0.000 3.172 301 I HA 0.007 4.177 4.170 0.000 0.000 0.278 301 I C 1.624 177.740 176.117 -0.002 0.000 1.174 301 I CA 0.934 62.221 61.300 -0.021 0.000 1.445 301 I CB -0.125 37.870 38.000 -0.007 0.000 1.175 301 I HN 0.430 nan 8.210 nan 0.000 0.447 302 D N -0.184 120.212 120.400 -0.006 0.000 2.363 302 D HA -0.030 4.610 4.640 0.000 0.000 0.214 302 D C 1.799 178.076 176.300 -0.038 0.000 1.093 302 D CA -0.023 53.974 54.000 -0.004 0.000 0.837 302 D CB 0.102 40.936 40.800 0.056 0.000 0.948 302 D HN -0.065 nan 8.370 nan 0.000 0.507 303 R N 0.324 120.799 120.500 -0.043 0.000 2.062 303 R HA 0.057 4.398 4.340 0.000 0.000 0.229 303 R C 0.474 176.782 176.300 0.014 0.000 1.128 303 R CA 1.136 57.215 56.100 -0.035 0.000 0.960 303 R CB -0.263 30.001 30.300 -0.060 0.000 0.855 303 R HN 0.069 nan 8.270 nan 0.000 0.432 304 Q N 0.612 120.435 119.800 0.039 0.000 2.327 304 Q HA 0.046 4.387 4.340 0.000 0.000 0.254 304 Q C 0.488 176.547 176.000 0.099 0.000 0.952 304 Q CA 0.182 56.027 55.803 0.070 0.000 0.884 304 Q CB 1.148 29.939 28.738 0.087 0.000 1.224 304 Q HN 0.256 nan 8.270 nan 0.000 0.422 305 R N 2.549 123.110 120.500 0.102 0.000 2.115 305 R HA -0.114 4.226 4.340 0.000 0.000 0.226 305 R C 1.246 177.619 176.300 0.122 0.000 1.100 305 R CA 1.462 57.634 56.100 0.120 0.000 0.980 305 R CB 0.273 30.636 30.300 0.104 0.000 0.875 305 R HN 0.662 nan 8.270 nan 0.000 0.445 306 N N -0.986 117.788 118.700 0.124 0.000 2.415 306 N HA -0.110 4.631 4.740 0.000 0.000 0.176 306 N C -0.311 175.325 175.510 0.211 0.000 1.042 306 N CA 0.662 53.794 53.050 0.137 0.000 0.902 306 N CB 0.084 38.640 38.487 0.115 0.000 0.986 306 N HN 0.274 nan 8.380 nan 0.000 0.447 307 H N -1.489 117.647 119.070 0.111 0.000 2.974 307 H HA 0.573 5.129 4.556 0.000 0.000 0.366 307 H C 0.169 175.600 175.328 0.172 0.000 1.155 307 H CA 0.452 56.597 56.048 0.162 0.000 1.186 307 H CB 1.613 31.457 29.762 0.137 0.000 1.799 307 H HN 0.316 nan 8.280 nan 0.000 0.541 308 G N 2.236 110.946 108.800 -0.152 0.000 2.301 308 G HA2 -0.035 3.925 3.960 0.000 0.000 0.194 308 G HA3 -0.035 3.925 3.960 0.000 0.000 0.194 308 G C -1.479 173.416 174.900 -0.008 0.000 1.266 308 G CA -0.284 44.771 45.100 -0.075 0.000 1.210 308 G HN 0.672 nan 8.290 nan 0.000 0.524 309 I N 0.882 121.443 120.570 -0.014 0.000 2.571 309 I HA 0.320 4.490 4.170 0.000 0.000 0.289 309 I C 0.030 176.193 176.117 0.077 0.000 1.115 309 I CA -0.882 60.425 61.300 0.011 0.000 1.045 309 I CB 2.052 40.012 38.000 -0.065 0.000 1.238 309 I HN 0.700 nan 8.210 nan 0.000 0.424 310 H N 4.827 123.924 119.070 0.045 0.000 2.790 310 H HA 0.016 4.572 4.556 0.001 0.000 0.358 310 H C 0.437 175.840 175.328 0.124 0.000 1.103 310 H CA 0.643 56.757 56.048 0.109 0.000 1.426 310 H CB 1.089 30.915 29.762 0.107 0.000 1.424 310 H HN 0.649 nan 8.280 nan 0.000 0.599 311 F N 5.151 124.955 119.950 -0.243 0.000 2.202 311 F HA -0.229 4.299 4.527 0.001 0.000 0.301 311 F C 2.589 178.379 175.800 -0.017 0.000 1.082 311 F CA 1.798 59.715 58.000 -0.140 0.000 1.313 311 F CB -0.110 38.658 39.000 -0.387 0.000 1.024 311 F HN 0.690 nan 8.300 nan 0.000 0.495 312 R N -0.339 120.300 120.500 0.231 0.000 2.127 312 R HA -0.132 4.209 4.340 0.000 0.000 0.238 312 R C 1.783 178.064 176.300 -0.032 0.000 1.134 312 R CA 1.970 58.114 56.100 0.073 0.000 0.975 312 R CB -1.449 29.035 30.300 0.307 0.000 0.865 312 R HN 0.300 nan 8.270 nan 0.000 0.447 313 V N 1.808 121.741 119.914 0.033 0.000 2.379 313 V HA -0.137 3.984 4.120 0.000 0.000 0.245 313 V C 2.453 178.591 176.094 0.074 0.000 1.044 313 V CA 1.384 63.714 62.300 0.050 0.000 1.036 313 V CB -0.365 31.478 31.823 0.033 0.000 0.664 313 V HN 0.285 nan 8.190 nan 0.000 0.453 314 L N 0.143 121.359 121.223 -0.011 0.000 2.131 314 L HA -0.127 4.213 4.340 0.000 0.000 0.210 314 L C 2.654 179.429 176.870 -0.158 0.000 1.092 314 L CA 1.423 56.299 54.840 0.060 0.000 0.759 314 L CB -0.754 41.335 42.059 0.050 0.000 0.903 314 L HN 0.375 nan 8.230 nan 0.000 0.435 315 A N 0.104 122.569 122.820 -0.592 0.000 1.897 315 A HA -0.143 4.177 4.320 0.000 0.000 0.215 315 A C 2.337 179.805 177.584 -0.194 0.000 1.181 315 A CA 1.126 52.834 52.037 -0.548 0.000 0.620 315 A CB -0.193 18.372 19.000 -0.724 0.000 0.821 315 A HN 0.260 nan 8.150 nan 0.000 0.443 316 K N -0.128 120.253 120.400 -0.031 0.000 2.057 316 K HA -0.047 4.273 4.320 0.000 0.000 0.207 316 K C 2.290 178.933 176.600 0.071 0.000 1.049 316 K CA 1.049 57.448 56.287 0.186 0.000 0.931 316 K CB -0.306 32.344 32.500 0.251 0.000 0.714 316 K HN 0.425 nan 8.250 nan 0.000 0.440 317 A N 1.937 124.767 122.820 0.017 0.000 1.902 317 A HA -0.156 4.164 4.320 0.000 0.000 0.217 317 A C 2.052 179.577 177.584 -0.099 0.000 1.181 317 A CA 1.080 53.045 52.037 -0.121 0.000 0.623 317 A CB -0.536 18.357 19.000 -0.179 0.000 0.818 317 A HN 0.241 nan 8.150 nan 0.000 0.443 318 L N -0.337 120.862 121.223 -0.040 0.000 2.056 318 L HA -0.101 4.240 4.340 0.000 0.000 0.207 318 L C 2.444 179.174 176.870 -0.233 0.000 1.078 318 L CA 2.276 56.991 54.840 -0.208 0.000 0.749 318 L CB -0.874 40.804 42.059 -0.634 0.000 0.901 318 L HN 0.549 nan 8.230 nan 0.000 0.433 319 R N -0.520 119.826 120.500 -0.257 0.000 2.105 319 R HA -0.185 4.156 4.340 0.000 0.000 0.239 319 R C 2.279 178.423 176.300 -0.261 0.000 1.135 319 R CA 1.746 57.649 56.100 -0.329 0.000 0.967 319 R CB -0.091 29.859 30.300 -0.583 0.000 0.861 319 R HN 0.376 nan 8.270 nan 0.000 0.442 320 M N -0.953 118.505 119.600 -0.238 0.000 2.123 320 M HA -0.106 4.374 4.480 0.000 0.000 0.263 320 M C 2.500 178.710 176.300 -0.151 0.000 1.069 320 M CA 1.664 56.747 55.300 -0.363 0.000 1.133 320 M CB -0.210 31.913 32.600 -0.795 0.000 1.356 320 M HN 0.128 nan 8.290 nan 0.000 0.415 321 S N -0.295 115.350 115.700 -0.091 0.000 2.368 321 S HA 0.056 4.526 4.470 0.000 0.000 0.225 321 S C 0.833 175.453 174.600 0.034 0.000 1.030 321 S CA 1.300 59.538 58.200 0.064 0.000 0.999 321 S CB -0.362 62.950 63.200 0.187 0.000 0.844 321 S HN 0.670 nan 8.310 nan 0.000 0.459 322 G N -1.602 107.168 108.800 -0.050 0.000 3.101 322 G HA2 0.428 4.388 3.960 0.000 0.000 0.672 322 G HA3 0.428 4.388 3.960 0.000 0.000 0.672 322 G C -0.312 174.520 174.900 -0.114 0.000 1.331 322 G CA -0.461 44.593 45.100 -0.076 0.000 0.925 322 G HN 1.095 nan 8.290 nan 0.000 0.596 323 G N 0.698 109.413 108.800 -0.143 0.000 2.658 323 G HA2 0.577 4.538 3.960 0.000 0.000 0.301 323 G HA3 0.577 4.538 3.960 0.000 0.000 0.301 323 G C -0.135 174.681 174.900 -0.140 0.000 1.481 323 G CA 0.250 45.252 45.100 -0.162 0.000 0.931 323 G HN 0.375 nan 8.290 nan 0.000 0.573 324 D N -0.108 120.215 120.400 -0.129 0.000 2.271 324 D HA 0.077 4.717 4.640 0.000 0.000 0.206 324 D C 0.478 176.818 176.300 0.067 0.000 0.967 324 D CA 1.092 55.056 54.000 -0.061 0.000 0.867 324 D CB 0.369 41.114 40.800 -0.091 0.000 0.960 324 D HN 0.588 nan 8.370 nan 0.000 0.509 325 H N -0.951 117.995 119.070 -0.208 0.000 2.797 325 H HA 0.562 5.118 4.556 0.000 0.000 0.372 325 H C -1.210 173.926 175.328 -0.320 0.000 1.168 325 H CA -1.075 54.835 56.048 -0.231 0.000 1.163 325 H CB 2.754 32.393 29.762 -0.204 0.000 1.778 325 H HN -0.152 nan 8.280 nan 0.000 0.551 326 L N 1.679 122.830 121.223 -0.120 0.000 2.588 326 L HA 0.182 4.522 4.340 0.000 0.000 0.263 326 L C -1.073 175.780 176.870 -0.027 0.000 0.935 326 L CA -0.314 54.455 54.840 -0.119 0.000 0.891 326 L CB 1.428 43.419 42.059 -0.113 0.000 1.318 326 L HN 0.724 nan 8.230 nan 0.000 0.409 327 H N 2.693 121.660 119.070 -0.172 0.000 2.928 327 H HA 0.205 4.761 4.556 0.000 0.000 0.338 327 H C 0.310 175.553 175.328 -0.142 0.000 1.047 327 H CA 0.868 56.811 56.048 -0.175 0.000 1.435 327 H CB 1.017 30.605 29.762 -0.289 0.000 1.428 327 H HN 0.746 nan 8.280 nan 0.000 0.590 328 S N 1.710 117.414 115.700 0.007 0.000 2.666 328 S HA 0.317 4.787 4.470 0.000 0.000 0.239 328 S C 0.927 175.651 174.600 0.207 0.000 1.031 328 S CA 0.032 58.358 58.200 0.210 0.000 1.015 328 S CB 0.981 64.440 63.200 0.432 0.000 0.981 328 S HN 1.093 nan 8.310 nan 0.000 0.547 329 G N 1.332 110.142 108.800 0.015 0.000 2.756 329 G HA2 -0.093 3.868 3.960 0.000 0.000 0.678 329 G HA3 -0.093 3.868 3.960 0.000 0.000 0.678 329 G C 0.275 175.245 174.900 0.116 0.000 1.349 329 G CA 0.189 45.313 45.100 0.040 0.000 0.847 329 G HN 1.037 nan 8.290 nan 0.000 0.548 330 T N -3.542 111.053 114.554 0.068 0.000 2.959 330 T HA 0.467 4.818 4.350 0.000 0.000 0.254 330 T C 1.767 176.516 174.700 0.083 0.000 1.003 330 T CA 1.374 63.526 62.100 0.087 0.000 0.950 330 T CB 0.482 69.294 68.868 -0.094 0.000 1.090 330 T HN 2.301 nan 8.240 nan 0.000 0.503 331 V N 0.721 120.657 119.914 0.037 0.000 0.473 331 V HA -0.324 3.796 4.120 0.000 0.000 0.092 331 V C 1.980 178.071 176.094 -0.005 0.000 2.433 331 V CA 1.913 64.217 62.300 0.008 0.000 3.661 331 V CB -1.886 29.919 31.823 -0.030 0.000 0.941 331 V HN 0.756 nan 8.190 nan 0.000 0.987 332 V N -0.911 118.971 119.914 -0.053 0.000 3.647 332 V HA 0.693 4.813 4.120 0.000 0.000 0.279 332 V C 1.206 177.205 176.094 -0.159 0.000 1.314 332 V CA 1.194 63.441 62.300 -0.089 0.000 1.125 332 V CB -0.062 31.672 31.823 -0.147 0.000 0.907 332 V HN 0.913 nan 8.190 nan 0.000 0.434 333 G N 1.369 110.053 108.800 -0.193 0.000 2.510 333 G HA2 0.274 4.234 3.960 0.000 0.000 0.280 333 G HA3 0.274 4.234 3.960 0.000 0.000 0.280 333 G C 0.746 175.378 174.900 -0.447 0.000 1.386 333 G CA 0.011 44.942 45.100 -0.281 0.000 1.047 333 G HN 0.501 nan 8.290 nan 0.000 0.527 334 K N -1.283 118.594 120.400 -0.872 0.000 2.365 334 K HA 0.091 4.411 4.320 0.000 0.000 0.199 334 K C 0.263 176.631 176.600 -0.387 0.000 1.045 334 K CA 0.503 56.187 56.287 -1.006 0.000 0.962 334 K CB -0.266 31.672 32.500 -0.937 0.000 0.759 334 K HN 0.177 nan 8.250 nan 0.000 0.469 335 L N 1.877 122.949 121.223 -0.252 0.000 2.331 335 L HA 0.281 4.622 4.340 0.000 0.000 0.275 335 L C 0.039 176.869 176.870 -0.067 0.000 1.022 335 L CA -0.947 53.812 54.840 -0.135 0.000 0.812 335 L CB 1.695 43.693 42.059 -0.102 0.000 1.257 335 L HN 0.107 nan 8.230 nan 0.000 0.435 336 E N 0.940 121.118 120.200 -0.036 0.000 2.413 336 E HA 0.406 4.756 4.350 0.000 0.000 0.263 336 E C -0.187 176.436 176.600 0.038 0.000 1.015 336 E CA 0.133 56.541 56.400 0.013 0.000 0.916 336 E CB 0.661 30.369 29.700 0.012 0.000 0.947 336 E HN 0.754 nan 8.360 nan 0.000 0.440 337 G N 4.329 113.166 108.800 0.063 0.000 3.411 337 G HA2 -0.044 3.916 3.960 0.000 0.000 0.298 337 G HA3 -0.044 3.916 3.960 0.000 0.000 0.298 337 G C -0.898 174.042 174.900 0.067 0.000 3.379 337 G CA -0.705 44.451 45.100 0.093 0.000 0.608 337 G HN 0.487 nan 8.290 nan 0.000 0.292 338 E N 1.865 122.114 120.200 0.083 0.000 2.452 338 E HA 0.051 4.401 4.350 0.000 0.000 0.261 338 E C 1.530 178.126 176.600 -0.006 0.000 0.987 338 E CA -0.342 56.089 56.400 0.051 0.000 0.926 338 E CB 0.892 30.640 29.700 0.079 0.000 0.934 338 E HN 0.585 nan 8.360 nan 0.000 0.452 339 R N 3.687 124.167 120.500 -0.034 0.000 2.097 339 R HA -0.205 4.135 4.340 0.000 0.000 0.236 339 R C 1.547 177.773 176.300 -0.123 0.000 1.135 339 R CA 1.908 57.953 56.100 -0.092 0.000 0.934 339 R CB 0.003 30.259 30.300 -0.073 0.000 0.846 339 R HN 0.511 nan 8.270 nan 0.000 0.431 340 E N 0.117 120.270 120.200 -0.078 0.000 2.058 340 E HA -0.157 4.193 4.350 0.000 0.000 0.194 340 E C 2.138 178.676 176.600 -0.103 0.000 0.997 340 E CA 1.284 57.634 56.400 -0.082 0.000 0.801 340 E CB -0.467 29.205 29.700 -0.047 0.000 0.746 340 E HN 0.237 nan 8.360 nan 0.000 0.450 341 V N 1.391 121.272 119.914 -0.055 0.000 2.343 341 V HA -0.247 3.874 4.120 0.000 0.000 0.247 341 V C 2.346 178.256 176.094 -0.308 0.000 1.051 341 V CA 2.175 64.466 62.300 -0.015 0.000 1.036 341 V CB -0.733 31.213 31.823 0.205 0.000 0.654 341 V HN 0.307 nan 8.190 nan 0.000 0.451 342 T N 0.171 114.445 114.554 -0.468 0.000 2.777 342 T HA -0.107 4.243 4.350 0.000 0.000 0.266 342 T C 1.871 176.078 174.700 -0.822 0.000 1.040 342 T CA 1.399 62.874 62.100 -1.041 0.000 1.141 342 T CB -0.268 68.327 68.868 -0.455 0.000 0.868 342 T HN 0.299 nan 8.240 nan 0.000 0.444 343 L N 0.688 121.652 121.223 -0.432 0.000 2.131 343 L HA -0.029 4.311 4.340 0.000 0.000 0.210 343 L C 2.929 179.677 176.870 -0.204 0.000 1.092 343 L CA 1.218 55.887 54.840 -0.286 0.000 0.759 343 L CB -0.941 40.997 42.059 -0.201 0.000 0.903 343 L HN 0.360 nan 8.230 nan 0.000 0.435 344 G N 1.031 109.709 108.800 -0.203 0.000 2.453 344 G HA2 -0.316 3.644 3.960 0.000 0.000 0.215 344 G HA3 -0.316 3.644 3.960 0.000 0.000 0.215 344 G C 1.268 176.200 174.900 0.054 0.000 1.201 344 G CA 0.982 46.045 45.100 -0.061 0.000 0.784 344 G HN 0.475 nan 8.290 nan 0.000 0.545 345 F N 0.584 120.620 119.950 0.143 0.000 2.558 345 F HA 0.268 4.795 4.527 0.000 0.000 0.298 345 F C 2.111 178.006 175.800 0.158 0.000 1.119 345 F CA -0.197 57.905 58.000 0.171 0.000 1.451 345 F CB -0.851 38.300 39.000 0.252 0.000 1.091 345 F HN -0.001 nan 8.300 nan 0.000 0.563 346 V N 1.194 121.247 119.914 0.232 0.000 2.358 346 V HA -0.229 3.891 4.120 0.000 0.000 0.246 346 V C 2.118 178.313 176.094 0.168 0.000 1.047 346 V CA 2.248 64.697 62.300 0.248 0.000 1.035 346 V CB -0.609 31.291 31.823 0.129 0.000 0.658 346 V HN 0.218 nan 8.190 nan 0.000 0.452 347 D N 0.121 120.592 120.400 0.118 0.000 2.117 347 D HA -0.119 4.521 4.640 0.000 0.000 0.197 347 D C 2.100 178.495 176.300 0.159 0.000 0.987 347 D CA 1.166 55.234 54.000 0.113 0.000 0.829 347 D CB -0.281 40.572 40.800 0.088 0.000 0.961 347 D HN 0.323 nan 8.370 nan 0.000 0.460 348 L N -0.129 121.225 121.223 0.219 0.000 2.191 348 L HA -0.127 4.213 4.340 0.000 0.000 0.212 348 L C 2.409 179.389 176.870 0.184 0.000 1.103 348 L CA 0.735 55.772 54.840 0.330 0.000 0.769 348 L CB -0.234 42.033 42.059 0.347 0.000 0.908 348 L HN 0.064 nan 8.230 nan 0.000 0.438 349 M N -1.403 118.246 119.600 0.082 0.000 2.248 349 M HA -0.071 4.410 4.480 0.000 0.000 0.265 349 M C 2.290 178.487 176.300 -0.172 0.000 1.079 349 M CA 1.478 56.727 55.300 -0.084 0.000 1.150 349 M CB -0.067 32.557 32.600 0.040 0.000 1.366 349 M HN 0.093 nan 8.290 nan 0.000 0.433 350 R N -0.223 120.247 120.500 -0.050 0.000 2.128 350 R HA 0.077 4.417 4.340 0.000 0.000 0.211 350 R C 0.052 176.331 176.300 -0.034 0.000 1.067 350 R CA 0.331 56.405 56.100 -0.044 0.000 1.010 350 R CB 0.023 30.339 30.300 0.027 0.000 0.922 350 R HN 0.280 nan 8.270 nan 0.000 0.457 351 D N 0.465 120.883 120.400 0.029 0.000 2.358 351 D HA -0.019 4.621 4.640 0.000 0.000 0.244 351 D C 0.333 176.732 176.300 0.165 0.000 1.163 351 D CA 0.070 54.130 54.000 0.101 0.000 0.945 351 D CB 0.899 41.788 40.800 0.149 0.000 1.152 351 D HN -0.064 nan 8.370 nan 0.000 0.451 352 D N -1.485 119.048 120.400 0.221 0.000 2.301 352 D HA -0.067 4.573 4.640 0.000 0.000 0.206 352 D C -0.711 175.851 176.300 0.437 0.000 0.979 352 D CA 0.406 54.590 54.000 0.307 0.000 0.874 352 D CB 0.280 41.206 40.800 0.209 0.000 0.968 352 D HN 0.303 nan 8.370 nan 0.000 0.510 353 Y N -0.072 120.348 120.300 0.200 0.000 2.361 353 Y HA 0.462 5.012 4.550 0.001 0.000 0.328 353 Y C -1.666 174.312 175.900 0.131 0.000 1.044 353 Y CA -1.009 57.175 58.100 0.141 0.000 1.085 353 Y CB 1.682 40.194 38.460 0.086 0.000 1.194 353 Y HN -0.319 nan 8.280 nan 0.000 0.438 354 V N 6.047 125.852 119.914 -0.182 0.000 2.443 354 V HA 0.331 4.451 4.120 0.000 0.000 0.293 354 V C -0.441 175.511 176.094 -0.235 0.000 1.021 354 V CA -1.017 61.230 62.300 -0.088 0.000 0.848 354 V CB 1.420 33.268 31.823 0.042 0.000 0.998 354 V HN 0.675 nan 8.190 nan 0.000 0.424 355 E N 2.889 123.016 120.200 -0.122 0.000 2.383 355 E HA 0.131 4.481 4.350 0.000 0.000 0.264 355 E C 0.091 176.662 176.600 -0.049 0.000 1.050 355 E CA -0.425 55.922 56.400 -0.089 0.000 0.896 355 E CB 1.184 30.900 29.700 0.025 0.000 0.982 355 E HN 0.574 nan 8.360 nan 0.000 0.424 356 K N 1.959 122.337 120.400 -0.037 0.000 2.524 356 K HA -0.123 4.197 4.320 0.000 0.000 0.279 356 K C -0.570 176.004 176.600 -0.044 0.000 0.993 356 K CA 0.580 56.849 56.287 -0.029 0.000 1.030 356 K CB 0.337 32.826 32.500 -0.019 0.000 0.891 356 K HN 0.312 nan 8.250 nan 0.000 0.488 357 D N 3.895 124.253 120.400 -0.069 0.000 2.445 357 D HA 0.145 4.786 4.640 0.000 0.000 0.236 357 D C 0.262 176.483 176.300 -0.131 0.000 1.315 357 D CA -0.470 53.483 54.000 -0.078 0.000 0.924 357 D CB 0.554 41.325 40.800 -0.047 0.000 1.447 357 D HN 0.503 nan 8.370 nan 0.000 0.532 358 R N 0.683 121.071 120.500 -0.187 0.000 2.152 358 R HA -0.077 4.263 4.340 0.000 0.000 0.232 358 R C 1.816 178.000 176.300 -0.193 0.000 1.117 358 R CA 1.180 57.110 56.100 -0.284 0.000 0.981 358 R CB -0.648 29.470 30.300 -0.303 0.000 0.870 358 R HN 0.497 nan 8.270 nan 0.000 0.451 359 S N 0.131 115.758 115.700 -0.122 0.000 2.507 359 S HA -0.039 4.431 4.470 0.000 0.000 0.235 359 S C 1.399 175.955 174.600 -0.073 0.000 0.988 359 S CA 0.620 58.769 58.200 -0.084 0.000 0.944 359 S CB 0.023 63.187 63.200 -0.061 0.000 0.762 359 S HN 0.261 nan 8.310 nan 0.000 0.526 360 R N 0.019 120.470 120.500 -0.081 0.000 2.629 360 R HA 0.320 4.660 4.340 0.000 0.000 0.386 360 R C 1.088 177.357 176.300 -0.052 0.000 1.071 360 R CA 0.245 56.309 56.100 -0.061 0.000 1.104 360 R CB 0.420 30.688 30.300 -0.053 0.000 1.370 360 R HN 0.482 nan 8.270 nan 0.000 0.574 361 G N 1.634 110.379 108.800 -0.091 0.000 2.166 361 G HA2 -0.285 3.675 3.960 0.000 0.000 0.260 361 G HA3 -0.285 3.675 3.960 0.000 0.000 0.260 361 G C 0.227 175.137 174.900 0.016 0.000 0.986 361 G CA 0.065 45.128 45.100 -0.062 0.000 0.683 361 G HN 0.330 nan 8.290 nan 0.000 0.527 362 I N 0.917 121.458 120.570 -0.048 0.000 2.269 362 I HA 0.282 4.452 4.170 0.000 0.000 0.293 362 I C 1.296 177.377 176.117 -0.059 0.000 1.106 362 I CA -0.831 60.483 61.300 0.022 0.000 1.248 362 I CB 0.290 38.297 38.000 0.012 0.000 1.444 362 I HN 0.053 nan 8.210 nan 0.000 0.497 363 Y N 5.080 125.275 120.300 -0.175 0.000 2.395 363 Y HA 0.099 4.649 4.550 0.000 0.000 0.293 363 Y C 0.367 175.955 175.900 -0.520 0.000 1.123 363 Y CA 0.740 58.610 58.100 -0.383 0.000 1.227 363 Y CB -0.032 38.066 38.460 -0.603 0.000 1.012 363 Y HN 0.306 nan 8.280 nan 0.000 0.552 364 F N -1.816 118.232 119.950 0.163 0.000 2.576 364 F HA 0.383 4.910 4.527 0.000 0.000 0.313 364 F C 0.203 175.983 175.800 -0.034 0.000 1.078 364 F CA -1.748 56.293 58.000 0.068 0.000 0.921 364 F CB 1.035 40.070 39.000 0.058 0.000 1.232 364 F HN -0.511 nan 8.300 nan 0.000 0.459 365 T N 1.816 116.444 114.554 0.124 0.000 2.834 365 T HA 0.219 4.569 4.350 0.000 0.000 0.298 365 T C -0.408 174.185 174.700 -0.178 0.000 0.966 365 T CA -0.036 62.007 62.100 -0.095 0.000 1.141 365 T CB 0.504 69.294 68.868 -0.129 0.000 0.905 365 T HN 0.411 nan 8.240 nan 0.000 0.535 366 Q N 2.938 122.558 119.800 -0.300 0.000 2.333 366 Q HA 0.306 4.646 4.340 0.000 0.000 0.265 366 Q C -1.244 174.464 176.000 -0.487 0.000 0.989 366 Q CA -0.620 54.947 55.803 -0.392 0.000 0.842 366 Q CB 1.106 29.624 28.738 -0.366 0.000 1.262 366 Q HN 0.468 nan 8.270 nan 0.000 0.451 367 D N 4.096 124.265 120.400 -0.385 0.000 2.392 367 D HA 0.225 4.865 4.640 0.000 0.000 0.228 367 D C -1.035 175.167 176.300 -0.164 0.000 1.074 367 D CA -0.247 53.703 54.000 -0.083 0.000 0.838 367 D CB 0.371 41.248 40.800 0.128 0.000 1.067 367 D HN 0.481 nan 8.370 nan 0.000 0.511 371 M N 3.546 123.225 119.600 0.131 0.000 2.239 371 M HA 0.266 4.747 4.480 0.000 0.000 0.348 371 M C -2.631 173.651 176.300 -0.030 0.000 1.239 371 M CA -1.125 54.212 55.300 0.063 0.000 1.114 371 M CB 0.321 32.990 32.600 0.115 0.000 1.641 371 M HN -0.161 nan 8.290 nan 0.000 0.453 372 P HA 0.046 nan 4.420 nan 0.000 0.264 372 P C -0.556 176.650 177.300 -0.157 0.000 1.179 372 P CA 0.101 63.157 63.100 -0.073 0.000 0.763 372 P CB 0.313 31.979 31.700 -0.056 0.000 0.806 373 G N 1.489 110.216 108.800 -0.123 0.000 2.476 373 G HA2 0.433 4.393 3.960 0.000 0.000 0.269 373 G HA3 0.433 4.393 3.960 0.000 0.000 0.269 373 G C -0.738 174.083 174.900 -0.131 0.000 1.195 373 G CA -0.406 44.593 45.100 -0.167 0.000 0.843 373 G HN 0.361 nan 8.290 nan 0.000 0.545 374 V N 2.842 122.660 119.914 -0.161 0.000 2.427 374 V HA 0.261 4.382 4.120 0.000 0.000 0.286 374 V C 0.434 176.497 176.094 -0.052 0.000 1.034 374 V CA -0.741 61.494 62.300 -0.109 0.000 0.893 374 V CB 1.482 33.208 31.823 -0.163 0.000 0.982 374 V HN 0.800 nan 8.190 nan 0.000 0.452 375 M N 9.806 129.398 119.600 -0.015 0.000 2.292 375 M HA 0.281 4.762 4.480 0.000 0.000 0.342 375 M C -2.279 173.953 176.300 -0.113 0.000 1.538 375 M CA -1.470 53.796 55.300 -0.057 0.000 1.163 375 M CB 0.479 33.025 32.600 -0.090 0.000 1.823 375 M HN 0.362 nan 8.290 nan 0.000 0.462 376 P HA 0.118 nan 4.420 nan 0.000 0.275 376 P C -1.250 175.892 177.300 -0.263 0.000 1.227 376 P CA -0.251 62.801 63.100 -0.080 0.000 0.781 376 P CB 0.756 32.496 31.700 0.068 0.000 0.906 377 V N 2.928 122.661 119.914 -0.302 0.000 2.376 377 V HA 0.458 4.579 4.120 0.000 0.000 0.287 377 V C 0.455 176.251 176.094 -0.498 0.000 1.015 377 V CA -0.825 61.211 62.300 -0.440 0.000 0.834 377 V CB 1.224 32.762 31.823 -0.474 0.000 1.001 377 V HN 0.687 nan 8.190 nan 0.000 0.428 378 A N 3.960 126.424 122.820 -0.594 0.000 2.269 378 A HA 0.800 5.120 4.320 0.000 0.000 0.302 378 A C 0.125 177.459 177.584 -0.416 0.000 1.266 378 A CA -0.100 51.623 52.037 -0.523 0.000 0.894 378 A CB 0.823 19.377 19.000 -0.742 0.000 1.147 378 A HN 0.860 nan 8.150 nan 0.000 0.537 379 S N 1.667 117.191 115.700 -0.293 0.000 2.550 379 S HA 0.766 5.237 4.470 0.000 0.000 0.270 379 S C -0.480 174.023 174.600 -0.162 0.000 1.145 379 S CA 0.409 58.459 58.200 -0.250 0.000 0.852 379 S CB 1.427 64.540 63.200 -0.144 0.000 1.119 379 S HN 2.583 nan 8.310 nan 0.000 0.465 380 G N 1.318 110.007 108.800 -0.185 0.000 2.992 380 G HA2 0.442 4.402 3.960 0.000 0.000 0.677 380 G HA3 0.442 4.402 3.960 0.000 0.000 0.677 380 G C 0.867 175.622 174.900 -0.242 0.000 1.191 380 G CA 0.298 45.298 45.100 -0.165 0.000 1.178 380 G HN 2.174 nan 8.290 nan 0.000 0.506 381 G N 0.305 108.989 108.800 -0.194 0.000 2.221 381 G HA2 0.020 3.980 3.960 0.000 0.000 0.265 381 G HA3 0.020 3.980 3.960 0.000 0.000 0.265 381 G C 0.529 175.431 174.900 0.003 0.000 1.041 381 G CA 0.979 45.982 45.100 -0.162 0.000 0.807 381 G HN 2.282 nan 8.290 nan 0.000 0.502 382 I N -2.334 118.196 120.570 -0.068 0.000 2.648 382 I HA 0.956 5.126 4.170 0.000 0.000 0.304 382 I C 0.140 176.415 176.117 0.264 0.000 1.009 382 I CA -1.535 59.794 61.300 0.048 0.000 1.114 382 I CB 1.859 39.720 38.000 -0.231 0.000 1.293 382 I HN 0.296 nan 8.210 nan 0.000 0.449 383 H N 1.665 121.044 119.070 0.515 0.000 2.931 383 H HA 0.497 5.054 4.556 0.001 0.000 0.331 383 H C 0.771 176.211 175.328 0.186 0.000 1.273 383 H CA -0.455 55.685 56.048 0.154 0.000 1.171 383 H CB 0.543 30.128 29.762 -0.294 0.000 1.898 383 H HN 0.372 nan 8.280 nan 0.000 0.562 384 V N -2.868 117.161 119.914 0.191 0.000 2.370 384 V HA -0.296 3.824 4.120 0.000 0.000 0.252 384 V C 1.354 177.446 176.094 -0.002 0.000 1.068 384 V CA 1.985 64.258 62.300 -0.045 0.000 1.061 384 V CB -1.299 30.382 31.823 -0.236 0.000 0.656 384 V HN 0.799 nan 8.190 nan 0.000 0.455 385 W N 0.263 121.721 121.300 0.263 0.000 2.525 385 W HA 0.062 4.722 4.660 0.000 0.000 0.259 385 W C 2.442 178.969 176.519 0.013 0.000 1.253 385 W CA 1.212 58.621 57.345 0.107 0.000 1.262 385 W CB -0.581 28.961 29.460 0.137 0.000 1.122 385 W HN 0.394 nan 8.180 nan 0.000 0.607 386 H N -1.332 117.875 119.070 0.227 0.000 2.535 386 H HA -0.046 4.511 4.556 0.000 0.000 0.273 386 H C 2.067 177.490 175.328 0.158 0.000 0.983 386 H CA 0.673 56.795 56.048 0.124 0.000 1.238 386 H CB 0.032 29.797 29.762 0.005 0.000 1.412 386 H HN -0.039 nan 8.280 nan 0.000 0.562 387 M N 1.399 121.160 119.600 0.269 0.000 2.088 387 M HA -0.119 4.361 4.480 0.000 0.000 0.256 387 M C -1.031 175.371 176.300 0.170 0.000 1.071 387 M CA 1.793 57.216 55.300 0.205 0.000 1.097 387 M CB -0.693 31.963 32.600 0.093 0.000 1.315 387 M HN 0.084 nan 8.290 nan 0.000 0.406 388 P HA -0.132 nan 4.420 nan 0.000 0.215 388 P C 1.144 178.521 177.300 0.128 0.000 1.157 388 P CA 2.374 65.551 63.100 0.128 0.000 0.874 388 P CB -0.333 31.445 31.700 0.130 0.000 0.790 389 A N -0.920 121.990 122.820 0.149 0.000 1.902 389 A HA -0.160 4.161 4.320 0.000 0.000 0.217 389 A C 2.216 179.873 177.584 0.122 0.000 1.181 389 A CA 1.432 53.541 52.037 0.121 0.000 0.623 389 A CB -1.640 17.442 19.000 0.137 0.000 0.818 389 A HN 0.103 nan 8.150 nan 0.000 0.443 390 L N -0.632 120.702 121.223 0.186 0.000 2.017 390 L HA -0.152 4.189 4.340 0.000 0.000 0.208 390 L C 2.508 179.552 176.870 0.289 0.000 1.073 390 L CA 1.089 56.096 54.840 0.278 0.000 0.745 390 L CB -0.597 41.619 42.059 0.262 0.000 0.894 390 L HN 0.235 nan 8.230 nan 0.000 0.432 391 V N -0.321 119.710 119.914 0.196 0.000 2.407 391 V HA -0.242 3.878 4.120 0.000 0.000 0.248 391 V C 2.587 178.752 176.094 0.118 0.000 1.055 391 V CA 1.753 64.149 62.300 0.159 0.000 1.049 391 V CB -0.508 31.386 31.823 0.119 0.000 0.662 391 V HN 0.487 nan 8.190 nan 0.000 0.455 392 E N 0.273 120.523 120.200 0.084 0.000 2.106 392 E HA -0.161 4.190 4.350 0.000 0.000 0.192 392 E C 2.125 178.714 176.600 -0.019 0.000 0.984 392 E CA 1.344 57.766 56.400 0.036 0.000 0.806 392 E CB -0.041 29.678 29.700 0.031 0.000 0.750 392 E HN 0.616 nan 8.360 nan 0.000 0.458 393 I N -0.496 120.032 120.570 -0.070 0.000 2.233 393 I HA -0.204 3.966 4.170 0.000 0.000 0.243 393 I C 1.895 177.788 176.117 -0.374 0.000 1.093 393 I CA 0.946 62.069 61.300 -0.294 0.000 1.380 393 I CB -0.209 37.472 38.000 -0.531 0.000 1.067 393 I HN 0.013 nan 8.210 nan 0.000 0.413 394 F N 0.438 120.388 119.950 0.001 0.000 2.582 394 F HA 0.333 4.860 4.527 0.000 0.000 0.290 394 F C 1.575 177.382 175.800 0.012 0.000 1.115 394 F CA 0.608 58.608 58.000 0.001 0.000 1.445 394 F CB -0.589 38.409 39.000 -0.003 0.000 1.126 394 F HN 0.154 nan 8.300 nan 0.000 0.574 395 G N 0.739 109.651 108.800 0.187 0.000 2.642 395 G HA2 -0.269 3.692 3.960 0.000 0.000 0.231 395 G HA3 -0.269 3.692 3.960 0.000 0.000 0.231 395 G C 0.145 175.123 174.900 0.129 0.000 1.338 395 G CA 0.044 45.219 45.100 0.125 0.000 0.883 395 G HN 0.131 nan 8.290 nan 0.000 0.570 396 D N 0.532 120.990 120.400 0.097 0.000 2.149 396 D HA 0.050 4.691 4.640 0.000 0.000 0.201 396 D C 0.902 177.245 176.300 0.071 0.000 0.972 396 D CA 1.244 55.293 54.000 0.082 0.000 0.835 396 D CB -0.161 40.686 40.800 0.077 0.000 0.966 396 D HN 0.390 nan 8.370 nan 0.000 0.476 397 D N 1.006 121.452 120.400 0.077 0.000 2.545 397 D HA 0.450 5.091 4.640 0.000 0.000 0.227 397 D C -0.186 176.134 176.300 0.032 0.000 1.150 397 D CA 0.200 54.234 54.000 0.057 0.000 1.046 397 D CB 0.116 40.954 40.800 0.064 0.000 1.098 397 D HN 0.056 nan 8.370 nan 0.000 0.502 398 A N 0.427 123.234 122.820 -0.021 0.000 2.567 398 A HA 0.480 4.800 4.320 0.000 0.000 0.291 398 A C -1.361 176.132 177.584 -0.152 0.000 1.048 398 A CA -0.806 51.152 52.037 -0.132 0.000 0.661 398 A CB 1.283 20.162 19.000 -0.201 0.000 1.288 398 A HN 0.392 nan 8.150 nan 0.000 0.424 399 C N 1.927 121.081 119.300 -0.243 0.000 2.319 399 C HA 0.754 5.214 4.460 0.000 0.000 0.323 399 C C -0.809 174.050 174.990 -0.218 0.000 1.277 399 C CA -0.585 58.339 59.018 -0.156 0.000 1.517 399 C CB -1.072 26.573 27.740 -0.157 0.000 2.206 399 C HN 0.671 nan 8.230 nan 0.000 0.486 400 L N 6.751 127.904 121.223 -0.117 0.000 2.272 400 L HA 0.488 4.829 4.340 0.000 0.000 0.289 400 L C -0.024 176.752 176.870 -0.157 0.000 1.032 400 L CA -0.069 54.662 54.840 -0.182 0.000 0.810 400 L CB 1.006 43.082 42.059 0.028 0.000 1.205 400 L HN 0.644 nan 8.230 nan 0.000 0.422 401 Q N 3.634 123.192 119.800 -0.403 0.000 2.312 401 Q HA 0.555 4.895 4.340 0.000 0.000 0.263 401 Q C -1.498 174.169 176.000 -0.554 0.000 0.995 401 Q CA -0.522 55.114 55.803 -0.279 0.000 0.853 401 Q CB 2.455 31.089 28.738 -0.174 0.000 1.300 401 Q HN 0.395 nan 8.270 nan 0.000 0.448 402 F N 0.690 120.609 119.950 -0.053 0.000 2.532 402 F HA 0.362 4.889 4.527 0.000 0.000 0.365 402 F C 0.820 176.594 175.800 -0.043 0.000 1.112 402 F CA -0.718 57.248 58.000 -0.057 0.000 1.082 402 F CB 1.320 40.283 39.000 -0.061 0.000 1.319 402 F HN 0.742 nan 8.300 nan 0.000 0.457 403 G N 1.537 110.379 108.800 0.070 0.000 2.610 403 G HA2 0.083 4.043 3.960 0.000 0.000 0.215 403 G HA3 0.083 4.043 3.960 0.000 0.000 0.215 403 G C 1.736 176.683 174.900 0.078 0.000 1.243 403 G CA 0.597 45.732 45.100 0.058 0.000 0.847 403 G HN 0.758 nan 8.290 nan 0.000 0.560 404 G N 0.634 109.472 108.800 0.064 0.000 2.432 404 G HA2 0.094 4.054 3.960 0.000 0.000 0.219 404 G HA3 0.094 4.054 3.960 0.000 0.000 0.219 404 G C 1.654 176.602 174.900 0.080 0.000 1.135 404 G CA 1.299 46.455 45.100 0.094 0.000 0.767 404 G HN 0.672 nan 8.290 nan 0.000 0.550 405 G N -0.728 108.058 108.800 -0.024 0.000 2.708 405 G HA2 0.137 4.098 3.960 0.000 0.000 0.210 405 G HA3 0.137 4.098 3.960 0.000 0.000 0.210 405 G C 1.392 176.339 174.900 0.078 0.000 1.141 405 G CA 1.544 46.523 45.100 -0.201 0.000 0.788 405 G HN 0.408 nan 8.290 nan 0.000 0.531 406 T N 0.082 114.737 114.554 0.168 0.000 3.182 406 T HA 0.093 4.443 4.350 0.000 0.000 0.244 406 T C 1.872 176.688 174.700 0.194 0.000 0.981 406 T CA -0.155 62.043 62.100 0.164 0.000 1.182 406 T CB -0.035 68.887 68.868 0.090 0.000 1.043 406 T HN 0.043 nan 8.240 nan 0.000 0.424 407 L N 1.705 123.018 121.223 0.151 0.000 2.622 407 L HA 0.263 4.604 4.340 0.000 0.000 0.233 407 L C 2.139 179.126 176.870 0.196 0.000 1.156 407 L CA 0.793 55.713 54.840 0.133 0.000 0.866 407 L CB -0.275 41.831 42.059 0.077 0.000 0.980 407 L HN 0.367 nan 8.230 nan 0.000 0.448 408 G N -3.118 105.871 108.800 0.315 0.000 3.126 408 G HA2 -0.063 3.897 3.960 0.000 0.000 0.224 408 G HA3 -0.063 3.897 3.960 0.000 0.000 0.224 408 G C 0.513 175.632 174.900 0.366 0.000 1.142 408 G CA -0.292 45.048 45.100 0.400 0.000 0.759 408 G HN 0.288 nan 8.290 nan 0.000 0.550 409 H N 2.145 121.367 119.070 0.253 0.000 2.848 409 H HA 0.087 4.644 4.556 0.000 0.000 0.341 409 H C -1.014 174.275 175.328 -0.066 0.000 1.060 409 H CA -1.108 54.947 56.048 0.011 0.000 1.444 409 H CB 2.053 31.835 29.762 0.033 0.000 1.446 409 H HN 0.015 nan 8.280 nan 0.000 0.583 410 P HA -0.153 nan 4.420 nan 0.000 0.219 410 P C 0.736 178.250 177.300 0.358 0.000 1.146 410 P CA 1.173 64.233 63.100 -0.068 0.000 0.808 410 P CB 0.068 31.605 31.700 -0.272 0.000 0.779 411 W N 0.289 121.797 121.300 0.346 0.000 3.278 411 W HA 0.490 5.150 4.660 0.000 0.000 0.308 411 W C 1.146 177.716 176.519 0.086 0.000 1.253 411 W CA 0.583 58.043 57.345 0.192 0.000 1.759 411 W CB -0.579 28.984 29.460 0.172 0.000 1.093 411 W HN 0.077 nan 8.180 nan 0.000 0.648 412 G N 0.535 109.518 108.800 0.305 0.000 2.434 412 G HA2 -0.256 3.704 3.960 0.000 0.000 0.671 412 G HA3 -0.256 3.704 3.960 0.000 0.000 0.671 412 G C 0.549 175.478 174.900 0.049 0.000 1.280 412 G CA -0.269 44.913 45.100 0.137 0.000 0.975 412 G HN -0.082 nan 8.290 nan 0.000 0.510 413 N N -0.031 118.674 118.700 0.009 0.000 2.084 413 N HA -0.022 4.718 4.740 0.000 0.000 0.190 413 N C 2.760 178.214 175.510 -0.093 0.000 1.030 413 N CA 2.633 55.663 53.050 -0.033 0.000 0.849 413 N CB -0.713 37.744 38.487 -0.049 0.000 1.012 413 N HN 1.085 nan 8.380 nan 0.000 0.423 414 A N 1.489 124.240 122.820 -0.115 0.000 1.858 414 A HA -0.063 4.258 4.320 0.000 0.000 0.216 414 A C -0.153 177.344 177.584 -0.146 0.000 1.190 414 A CA 1.488 53.443 52.037 -0.137 0.000 0.617 414 A CB -1.588 17.329 19.000 -0.138 0.000 0.827 414 A HN 0.230 nan 8.150 nan 0.000 0.443 415 P HA -0.074 nan 4.420 nan 0.000 0.217 415 P C 1.709 178.663 177.300 -0.576 0.000 1.150 415 P CA 1.664 64.591 63.100 -0.288 0.000 0.832 415 P CB -0.322 31.268 31.700 -0.182 0.000 0.787 416 G N 0.094 108.557 108.800 -0.561 0.000 2.418 416 G HA2 -0.246 3.714 3.960 0.000 0.000 0.217 416 G HA3 -0.246 3.714 3.960 0.000 0.000 0.217 416 G C 1.636 176.447 174.900 -0.149 0.000 1.158 416 G CA 0.920 45.843 45.100 -0.295 0.000 0.771 416 G HN 0.309 nan 8.290 nan 0.000 0.545 417 A N 1.125 123.862 122.820 -0.139 0.000 1.898 417 A HA 0.324 4.644 4.320 0.000 0.000 0.216 417 A C 2.802 180.309 177.584 -0.129 0.000 1.181 417 A CA 2.122 54.090 52.037 -0.114 0.000 0.620 417 A CB -0.734 18.208 19.000 -0.097 0.000 0.819 417 A HN 0.750 nan 8.150 nan 0.000 0.442 418 A N -0.106 122.634 122.820 -0.133 0.000 1.933 418 A HA 0.181 4.502 4.320 0.000 0.000 0.218 418 A C 2.479 179.989 177.584 -0.123 0.000 1.175 418 A CA 1.964 53.940 52.037 -0.102 0.000 0.628 418 A CB -0.947 18.007 19.000 -0.076 0.000 0.814 418 A HN 1.008 nan 8.150 nan 0.000 0.444 419 A N 0.513 123.236 122.820 -0.163 0.000 1.877 419 A HA -0.216 4.104 4.320 0.000 0.000 0.216 419 A C 1.968 179.428 177.584 -0.205 0.000 1.186 419 A CA 1.768 53.706 52.037 -0.166 0.000 0.620 419 A CB -0.637 18.312 19.000 -0.085 0.000 0.822 419 A HN 0.568 nan 8.150 nan 0.000 0.443 420 N N -0.628 117.922 118.700 -0.250 0.000 2.142 420 N HA -0.157 4.583 4.740 0.000 0.000 0.186 420 N C 1.898 177.259 175.510 -0.249 0.000 1.023 420 N CA 1.571 54.385 53.050 -0.393 0.000 0.852 420 N CB -0.385 37.747 38.487 -0.592 0.000 0.998 420 N HN 0.472 nan 8.380 nan 0.000 0.424 421 R N 1.385 121.792 120.500 -0.156 0.000 2.075 421 R HA 0.022 4.363 4.340 0.000 0.000 0.232 421 R C 1.990 178.263 176.300 -0.045 0.000 1.126 421 R CA 0.895 56.946 56.100 -0.082 0.000 0.963 421 R CB -0.759 29.506 30.300 -0.057 0.000 0.858 421 R HN -0.027 nan 8.270 nan 0.000 0.435 422 V N 0.819 120.703 119.914 -0.051 0.000 2.295 422 V HA -0.200 3.920 4.120 0.000 0.000 0.246 422 V C 2.355 178.426 176.094 -0.037 0.000 1.049 422 V CA 1.934 64.235 62.300 0.001 0.000 1.024 422 V CB -0.961 30.816 31.823 -0.077 0.000 0.648 422 V HN 0.541 nan 8.190 nan 0.000 0.447 423 A N -0.068 122.676 122.820 -0.126 0.000 1.883 423 A HA -0.230 4.090 4.320 0.000 0.000 0.217 423 A C 2.179 179.734 177.584 -0.048 0.000 1.186 423 A CA 2.275 54.235 52.037 -0.128 0.000 0.624 423 A CB -0.673 18.209 19.000 -0.195 0.000 0.822 423 A HN 0.461 nan 8.150 nan 0.000 0.444 424 L N 0.245 121.441 121.223 -0.044 0.000 1.989 424 L HA -0.186 4.154 4.340 0.000 0.000 0.211 424 L C 2.225 179.115 176.870 0.033 0.000 1.071 424 L CA 2.623 57.468 54.840 0.010 0.000 0.749 424 L CB -0.818 41.247 42.059 0.010 0.000 0.890 424 L HN 0.536 nan 8.230 nan 0.000 0.431 425 E N -0.297 119.925 120.200 0.037 0.000 2.110 425 E HA -0.209 4.142 4.350 0.000 0.000 0.193 425 E C 2.116 178.763 176.600 0.079 0.000 0.988 425 E CA 1.090 57.525 56.400 0.058 0.000 0.804 425 E CB -0.310 29.430 29.700 0.066 0.000 0.745 425 E HN 0.687 nan 8.360 nan 0.000 0.458 426 A N 1.038 123.916 122.820 0.097 0.000 1.873 426 A HA -0.177 4.143 4.320 0.000 0.000 0.215 426 A C 2.477 180.109 177.584 0.080 0.000 1.186 426 A CA 1.173 53.282 52.037 0.119 0.000 0.616 426 A CB -0.830 18.243 19.000 0.122 0.000 0.823 426 A HN 0.337 nan 8.150 nan 0.000 0.442 427 C N -1.067 118.268 119.300 0.059 0.000 2.429 427 C HA -0.064 4.396 4.460 0.000 0.000 0.277 427 C C 3.040 178.067 174.990 0.062 0.000 1.262 427 C CA 1.509 60.563 59.018 0.060 0.000 1.733 427 C CB -1.476 26.301 27.740 0.062 0.000 2.010 427 C HN 0.645 nan 8.230 nan 0.000 0.483 428 T N 0.263 114.854 114.554 0.061 0.000 2.746 428 T HA -0.255 4.095 4.350 0.000 0.000 0.267 428 T C 1.860 176.591 174.700 0.053 0.000 1.039 428 T CA 1.797 63.932 62.100 0.058 0.000 1.142 428 T CB -0.381 68.520 68.868 0.055 0.000 0.866 428 T HN 0.701 nan 8.240 nan 0.000 0.444 429 Q N 0.760 120.592 119.800 0.054 0.000 2.050 429 Q HA -0.100 4.240 4.340 0.000 0.000 0.202 429 Q C 2.518 178.546 176.000 0.046 0.000 0.980 429 Q CA 1.520 57.351 55.803 0.047 0.000 0.840 429 Q CB -0.345 28.422 28.738 0.049 0.000 0.898 429 Q HN 0.510 nan 8.270 nan 0.000 0.424 430 A N 1.637 124.490 122.820 0.055 0.000 1.883 430 A HA -0.258 4.063 4.320 0.000 0.000 0.217 430 A C 2.197 179.808 177.584 0.046 0.000 1.186 430 A CA 1.719 53.787 52.037 0.052 0.000 0.624 430 A CB -0.841 18.194 19.000 0.059 0.000 0.822 430 A HN 0.483 nan 8.150 nan 0.000 0.444 431 R N -0.331 120.198 120.500 0.048 0.000 2.080 431 R HA -0.203 4.137 4.340 0.000 0.000 0.236 431 R C 1.841 178.164 176.300 0.038 0.000 1.137 431 R CA 2.005 58.132 56.100 0.044 0.000 0.943 431 R CB -0.487 29.842 30.300 0.049 0.000 0.846 431 R HN 0.527 nan 8.270 nan 0.000 0.431 432 N N 1.096 119.819 118.700 0.038 0.000 2.137 432 N HA -0.177 4.563 4.740 0.000 0.000 0.190 432 N C 1.091 176.617 175.510 0.027 0.000 1.017 432 N CA 1.612 54.681 53.050 0.032 0.000 0.859 432 N CB -0.199 38.307 38.487 0.032 0.000 1.002 432 N HN 0.470 nan 8.380 nan 0.000 0.428 433 E N -0.686 119.531 120.200 0.029 0.000 2.511 433 E HA 0.115 4.465 4.350 0.000 0.000 0.196 433 E C 0.757 177.372 176.600 0.025 0.000 1.066 433 E CA 0.326 56.741 56.400 0.025 0.000 0.871 433 E CB -0.030 29.686 29.700 0.027 0.000 0.863 433 E HN 0.434 nan 8.360 nan 0.000 0.520 434 G N 2.021 110.837 108.800 0.026 0.000 2.141 434 G HA2 -0.297 3.664 3.960 0.000 0.000 0.242 434 G HA3 -0.297 3.664 3.960 0.000 0.000 0.242 434 G C 0.091 175.007 174.900 0.027 0.000 0.982 434 G CA -0.227 44.887 45.100 0.025 0.000 0.662 434 G HN 0.149 nan 8.290 nan 0.000 0.527 435 R N 0.280 120.799 120.500 0.031 0.000 2.490 435 R HA 0.412 4.752 4.340 0.000 0.000 0.278 435 R C -0.617 175.705 176.300 0.035 0.000 1.069 435 R CA -0.551 55.569 56.100 0.034 0.000 1.080 435 R CB 0.702 31.026 30.300 0.040 0.000 1.030 435 R HN 0.146 nan 8.270 nan 0.000 0.491 436 D N 3.215 123.635 120.400 0.034 0.000 2.393 436 D HA 0.048 4.688 4.640 0.000 0.000 0.232 436 D C 1.027 177.352 176.300 0.041 0.000 1.192 436 D CA -0.076 53.944 54.000 0.034 0.000 0.882 436 D CB 0.708 41.525 40.800 0.028 0.000 1.038 436 D HN 0.445 nan 8.370 nan 0.000 0.499 437 L N 3.066 124.317 121.223 0.046 0.000 2.127 437 L HA -0.181 4.160 4.340 0.000 0.000 0.211 437 L C 2.365 179.271 176.870 0.060 0.000 1.089 437 L CA 1.238 56.112 54.840 0.058 0.000 0.757 437 L CB -0.329 41.768 42.059 0.063 0.000 0.899 437 L HN 0.439 nan 8.230 nan 0.000 0.434 438 A N -0.094 122.755 122.820 0.047 0.000 1.972 438 A HA -0.149 4.171 4.320 0.000 0.000 0.219 438 A C 2.392 180.003 177.584 0.044 0.000 1.169 438 A CA 1.298 53.361 52.037 0.043 0.000 0.635 438 A CB -0.243 18.774 19.000 0.028 0.000 0.810 438 A HN 0.351 nan 8.150 nan 0.000 0.446 439 R N -0.808 119.716 120.500 0.041 0.000 2.142 439 R HA 0.088 4.429 4.340 0.000 0.000 0.204 439 R C 0.841 177.168 176.300 0.046 0.000 1.059 439 R CA 0.987 57.110 56.100 0.038 0.000 1.055 439 R CB -0.118 30.199 30.300 0.029 0.000 0.976 439 R HN 0.604 nan 8.270 nan 0.000 0.483 440 E N 0.554 120.784 120.200 0.052 0.000 2.465 440 E HA 0.118 4.468 4.350 0.000 0.000 0.195 440 E C 1.477 178.122 176.600 0.076 0.000 1.028 440 E CA -0.012 56.423 56.400 0.059 0.000 0.899 440 E CB 0.597 30.328 29.700 0.052 0.000 1.032 440 E HN 0.335 nan 8.360 nan 0.000 0.468 441 G N 1.568 110.419 108.800 0.086 0.000 2.476 441 G HA2 -0.314 3.646 3.960 0.000 0.000 0.218 441 G HA3 -0.314 3.646 3.960 0.000 0.000 0.218 441 G C 1.504 176.491 174.900 0.145 0.000 1.164 441 G CA 0.920 46.086 45.100 0.109 0.000 0.768 441 G HN 0.412 nan 8.290 nan 0.000 0.560 442 G N 0.606 109.507 108.800 0.169 0.000 2.418 442 G HA2 -0.166 3.795 3.960 0.000 0.000 0.217 442 G HA3 -0.166 3.795 3.960 0.000 0.000 0.217 442 G C 1.483 176.501 174.900 0.197 0.000 1.158 442 G CA 1.317 46.566 45.100 0.249 0.000 0.771 442 G HN 0.351 nan 8.290 nan 0.000 0.545 443 D N 0.259 120.733 120.400 0.122 0.000 2.144 443 D HA -0.079 4.561 4.640 0.000 0.000 0.199 443 D C 2.772 179.119 176.300 0.077 0.000 0.984 443 D CA 0.631 54.686 54.000 0.092 0.000 0.834 443 D CB -0.390 40.453 40.800 0.070 0.000 0.955 443 D HN 0.206 nan 8.370 nan 0.000 0.465 444 V N 1.634 121.592 119.914 0.074 0.000 2.295 444 V HA -0.217 3.903 4.120 0.000 0.000 0.246 444 V C 2.481 178.584 176.094 0.015 0.000 1.049 444 V CA 1.018 63.352 62.300 0.058 0.000 1.024 444 V CB -0.224 31.635 31.823 0.060 0.000 0.648 444 V HN 0.172 nan 8.190 nan 0.000 0.447 445 I N -0.132 120.433 120.570 -0.009 0.000 2.179 445 I HA -0.185 3.985 4.170 0.000 0.000 0.242 445 I C 2.653 178.669 176.117 -0.168 0.000 1.088 445 I CA 1.637 62.846 61.300 -0.151 0.000 1.357 445 I CB -1.230 36.605 38.000 -0.276 0.000 1.051 445 I HN 0.309 nan 8.210 nan 0.000 0.409 446 R N 0.342 120.826 120.500 -0.026 0.000 2.091 446 R HA -0.125 4.215 4.340 0.000 0.000 0.238 446 R C 2.503 178.779 176.300 -0.040 0.000 1.136 446 R CA 1.700 57.801 56.100 0.002 0.000 0.959 446 R CB -0.263 30.098 30.300 0.103 0.000 0.856 446 R HN 0.295 nan 8.270 nan 0.000 0.437 447 S N 0.665 116.363 115.700 -0.003 0.000 2.368 447 S HA -0.155 4.315 4.470 0.000 0.000 0.225 447 S C 2.063 176.641 174.600 -0.036 0.000 1.030 447 S CA 1.293 59.513 58.200 0.034 0.000 0.999 447 S CB -0.181 63.076 63.200 0.095 0.000 0.844 447 S HN 0.490 nan 8.310 nan 0.000 0.459 448 A N 0.363 123.096 122.820 -0.145 0.000 1.972 448 A HA -0.138 4.182 4.320 0.000 0.000 0.219 448 A C 2.331 179.371 177.584 -0.907 0.000 1.169 448 A CA 1.346 53.059 52.037 -0.541 0.000 0.635 448 A CB -1.225 17.541 19.000 -0.390 0.000 0.810 448 A HN 0.612 nan 8.150 nan 0.000 0.446 449 C N -0.789 118.215 119.300 -0.493 0.000 2.410 449 C HA -0.069 4.392 4.460 0.000 0.000 0.281 449 C C 2.645 177.440 174.990 -0.325 0.000 1.318 449 C CA 1.382 60.158 59.018 -0.402 0.000 1.776 449 C CB -0.983 26.610 27.740 -0.244 0.000 1.942 449 C HN 0.559 nan 8.230 nan 0.000 0.508 450 K N 0.795 121.044 120.400 -0.252 0.000 2.103 450 K HA -0.114 4.207 4.320 0.000 0.000 0.207 450 K C 1.729 178.326 176.600 -0.004 0.000 1.048 450 K CA 1.361 57.605 56.287 -0.071 0.000 0.930 450 K CB -0.258 32.276 32.500 0.057 0.000 0.716 450 K HN 0.884 nan 8.250 nan 0.000 0.444 451 W N -1.858 119.442 121.300 -0.001 0.000 3.127 451 W HA 0.441 5.101 4.660 0.001 0.000 0.344 451 W C -0.097 176.426 176.519 0.007 0.000 1.151 451 W CA -0.418 56.930 57.345 0.005 0.000 1.765 451 W CB -0.114 29.346 29.460 0.001 0.000 1.085 451 W HN -0.118 nan 8.180 nan 0.000 0.596 452 S N 2.574 118.012 115.700 -0.436 0.000 2.622 452 S HA 0.385 4.855 4.470 0.000 0.000 0.283 452 S C -1.643 172.842 174.600 -0.193 0.000 1.197 452 S CA -1.242 56.758 58.200 -0.334 0.000 1.146 452 S CB 1.213 63.973 63.200 -0.733 0.000 1.007 452 S HN -0.314 nan 8.310 nan 0.000 0.478 453 P HA -0.081 nan 4.420 nan 0.000 0.216 453 P C 0.957 178.216 177.300 -0.069 0.000 1.150 453 P CA 1.010 64.160 63.100 0.083 0.000 0.837 453 P CB 0.253 32.137 31.700 0.307 0.000 0.786 454 E N -0.662 119.518 120.200 -0.033 0.000 2.051 454 E HA -0.169 4.181 4.350 0.000 0.000 0.192 454 E C 1.842 178.318 176.600 -0.206 0.000 0.991 454 E CA 0.884 57.184 56.400 -0.167 0.000 0.799 454 E CB -1.338 28.317 29.700 -0.075 0.000 0.748 454 E HN 0.114 nan 8.360 nan 0.000 0.449 455 L N 0.464 121.543 121.223 -0.240 0.000 2.046 455 L HA -0.057 4.283 4.340 0.000 0.000 0.208 455 L C 2.032 178.704 176.870 -0.330 0.000 1.077 455 L CA 2.037 56.701 54.840 -0.293 0.000 0.747 455 L CB -0.926 40.902 42.059 -0.385 0.000 0.896 455 L HN 0.115 nan 8.230 nan 0.000 0.432 456 A N -0.283 122.350 122.820 -0.312 0.000 1.883 456 A HA -0.176 4.144 4.320 0.000 0.000 0.217 456 A C 2.479 179.873 177.584 -0.317 0.000 1.186 456 A CA 2.128 54.005 52.037 -0.266 0.000 0.624 456 A CB -1.290 17.601 19.000 -0.181 0.000 0.822 456 A HN 0.592 nan 8.150 nan 0.000 0.444 457 A N -0.328 122.205 122.820 -0.477 0.000 1.902 457 A HA 0.138 4.458 4.320 0.000 0.000 0.217 457 A C 2.505 179.655 177.584 -0.723 0.000 1.181 457 A CA 2.238 53.855 52.037 -0.700 0.000 0.623 457 A CB -0.989 17.193 19.000 -1.363 0.000 0.818 457 A HN 1.080 nan 8.150 nan 0.000 0.443 458 A N -1.030 121.427 122.820 -0.604 0.000 1.873 458 A HA -0.146 4.175 4.320 0.000 0.000 0.215 458 A C 2.304 179.730 177.584 -0.264 0.000 1.186 458 A CA 1.585 53.348 52.037 -0.457 0.000 0.616 458 A CB -1.308 17.675 19.000 -0.028 0.000 0.823 458 A HN 0.593 nan 8.150 nan 0.000 0.442 459 C N -0.838 118.309 119.300 -0.254 0.000 2.413 459 C HA -0.090 4.370 4.460 0.000 0.000 0.277 459 C C 2.721 177.849 174.990 0.231 0.000 1.265 459 C CA 1.528 60.485 59.018 -0.102 0.000 1.752 459 C CB -1.001 26.541 27.740 -0.330 0.000 1.998 459 C HN 0.772 nan 8.230 nan 0.000 0.489 460 E N 0.887 121.055 120.200 -0.053 0.000 2.106 460 E HA -0.126 4.224 4.350 0.000 0.000 0.192 460 E C 1.997 178.485 176.600 -0.187 0.000 0.984 460 E CA 1.352 57.701 56.400 -0.085 0.000 0.806 460 E CB -0.233 29.374 29.700 -0.155 0.000 0.750 460 E HN 0.399 nan 8.360 nan 0.000 0.458 461 V N -0.339 119.332 119.914 -0.405 0.000 2.453 461 V HA -0.137 3.984 4.120 0.000 0.000 0.247 461 V C 1.363 177.139 176.094 -0.530 0.000 1.048 461 V CA 1.490 63.418 62.300 -0.620 0.000 1.049 461 V CB -0.437 30.689 31.823 -1.161 0.000 0.672 461 V HN 0.417 nan 8.190 nan 0.000 0.457 462 W N 0.857 122.068 121.300 -0.148 0.000 3.123 462 W HA 0.255 4.915 4.660 0.001 0.000 0.383 462 W C 1.866 178.214 176.519 -0.284 0.000 1.102 462 W CA -0.406 56.757 57.345 -0.303 0.000 1.865 462 W CB -0.328 28.751 29.460 -0.636 0.000 1.111 462 W HN 0.441 nan 8.180 nan 0.000 0.621 463 K N 0.509 120.932 120.400 0.039 0.000 2.113 463 K HA -0.199 4.121 4.320 0.000 0.000 0.208 463 K C 0.959 177.336 176.600 -0.372 0.000 1.047 463 K CA 1.493 57.591 56.287 -0.315 0.000 0.928 463 K CB -0.166 32.199 32.500 -0.226 0.000 0.716 463 K HN -0.097 nan 8.250 nan 0.000 0.446 464 E N 0.664 120.745 120.200 -0.198 0.000 2.479 464 E HA 0.099 4.450 4.350 0.000 0.000 0.193 464 E C 0.140 176.669 176.600 -0.120 0.000 1.049 464 E CA 0.037 56.337 56.400 -0.166 0.000 0.870 464 E CB 0.275 29.899 29.700 -0.126 0.000 0.944 464 E HN 0.301 nan 8.360 nan 0.000 0.492 465 I N 2.098 122.625 120.570 -0.072 0.000 2.379 465 I HA 0.143 4.313 4.170 0.000 0.000 0.290 465 I C 0.396 176.499 176.117 -0.022 0.000 1.063 465 I CA 0.189 61.462 61.300 -0.045 0.000 1.351 465 I CB -0.145 37.898 38.000 0.071 0.000 1.410 465 I HN -0.270 nan 8.210 nan 0.000 0.505 466 K N 5.541 125.792 120.400 -0.249 0.000 2.477 466 K HA 0.604 4.924 4.320 0.000 0.000 0.255 466 K C -1.473 174.855 176.600 -0.453 0.000 0.952 466 K CA -0.589 55.587 56.287 -0.185 0.000 0.826 466 K CB 2.558 35.013 32.500 -0.075 0.000 1.331 466 K HN 0.138 nan 8.250 nan 0.000 0.437 467 F N 1.597 121.629 119.950 0.136 0.000 2.532 467 F HA 0.305 4.832 4.527 0.000 0.000 0.365 467 F C -0.507 175.325 175.800 0.053 0.000 1.112 467 F CA -0.508 57.573 58.000 0.135 0.000 1.082 467 F CB 1.525 40.641 39.000 0.193 0.000 1.319 467 F HN 0.317 nan 8.300 nan 0.000 0.457 468 E N 3.692 123.853 120.200 -0.066 0.000 2.279 468 E HA 0.513 4.864 4.350 0.000 0.000 0.252 468 E C -1.274 175.098 176.600 -0.380 0.000 0.894 468 E CA -0.371 55.960 56.400 -0.115 0.000 0.785 468 E CB 1.625 31.252 29.700 -0.122 0.000 1.237 468 E HN 0.304 nan 8.360 nan 0.000 0.418 469 F N 0.347 120.346 119.950 0.081 0.000 2.640 469 F HA 0.243 4.770 4.527 0.000 0.000 0.324 469 F C 0.198 176.027 175.800 0.048 0.000 1.077 469 F CA -1.168 56.870 58.000 0.063 0.000 0.965 469 F CB 1.292 40.334 39.000 0.070 0.000 1.351 469 F HN 0.223 nan 8.300 nan 0.000 0.487 470 D N 0.683 121.238 120.400 0.259 0.000 2.425 470 D HA 0.155 4.795 4.640 0.000 0.000 0.247 470 D C -0.494 175.888 176.300 0.136 0.000 1.147 470 D CA 0.370 54.459 54.000 0.149 0.000 0.879 470 D CB 0.779 41.649 40.800 0.118 0.000 1.179 470 D HN 0.402 nan 8.370 nan 0.000 0.456 471 T N 5.358 119.974 114.554 0.104 0.000 2.884 471 T HA 0.120 4.470 4.350 0.000 0.000 0.298 471 T C 1.357 176.101 174.700 0.074 0.000 0.998 471 T CA -0.690 61.463 62.100 0.090 0.000 1.124 471 T CB 0.845 69.763 68.868 0.083 0.000 0.931 471 T HN 0.308 nan 8.240 nan 0.000 0.531 472 I N 1.424 122.032 120.570 0.064 0.000 2.628 472 I HA 0.054 4.224 4.170 0.000 0.000 0.255 472 I C 1.305 177.465 176.117 0.072 0.000 1.119 472 I CA 0.705 62.038 61.300 0.056 0.000 1.448 472 I CB -0.643 37.378 38.000 0.035 0.000 1.133 472 I HN 0.593 nan 8.210 nan 0.000 0.438 473 D N 2.575 123.024 120.400 0.083 0.000 2.551 473 D HA 0.089 4.729 4.640 0.000 0.000 0.223 473 D C -0.063 176.326 176.300 0.147 0.000 1.144 473 D CA 0.099 54.171 54.000 0.119 0.000 1.025 473 D CB -0.058 40.812 40.800 0.116 0.000 1.085 473 D HN -0.162 nan 8.370 nan 0.000 0.506 474 K N 1.663 122.136 120.400 0.123 0.000 2.118 474 K HA 0.425 4.746 4.320 0.000 0.000 0.267 474 K C 0.303 176.975 176.600 0.121 0.000 0.991 474 K CA -0.648 55.704 56.287 0.107 0.000 0.916 474 K CB 1.005 33.550 32.500 0.076 0.000 1.041 474 K HN 0.293 nan 8.250 nan 0.000 0.455 475 L N 0.000 121.282 121.223 0.098 0.000 2.949 475 L HA 0.000 4.340 4.340 0.000 0.000 0.249 475 L CA 0.000 54.891 54.840 0.085 0.000 0.813 475 L CB 0.000 42.078 42.059 0.032 0.000 0.961 475 L HN 0.000 nan 8.230 nan 0.000 0.502