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 3ezw_1_D DATA FIRST_RESID 2 DATA SEQUENCE EKKYIVALDQ GTTSSRAVVM DHDANIISVS QREFEQIYPK PGWVEHDPME DATA SEQUENCE IWATQSSTLV EVLAKADISS DQIAAIGITN QRETTIVWEK ETGKPIYNAI DATA SEQUENCE VWQCRRTAEI CEHLKRDGLE DYIRSNTGLV IDPYFSGTKV KWILDHVEGS DATA SEQUENCE RERARRGELL FGTVDTWLIW KMTQGRVHVT DYTNASRTML FNIHTLDWDD DATA SEQUENCE KMLEVLDIPR EMLPEVRRSS EVYGQTNXXX XXXXRIPISG IAGDQQAALF DATA SEQUENCE GQLCVKEGMA KNTYGTGCFM LMNTGEKAVK SENGLLTTIA CGPTGEVNYA DATA SEQUENCE LEGAVFMAGA SIQWLRDEMK LIXXXXDSEY FATKVQNTNG VYVVPAFTGL DATA SEQUENCE GAPYWDPYAR GAIFGLTRGV NANHIIRATL ESIAYQTRDV LEAMQADSGI DATA SEQUENCE RLHALRVDGG AVANNFLMQF QSDILGTRVE RPXXXEVTAL GAAYLAGLAV DATA SEQUENCE GFWQNLDELQ EXXXIEREFR PGIETTERNY RYAGWKKAVK RAMAWEEHD 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.591 176.600 -0.015 0.000 1.382 2 E CA 0.000 56.389 56.400 -0.019 0.000 0.976 2 E CB 0.000 29.680 29.700 -0.034 0.000 0.812 3 K N 4.815 125.207 120.400 -0.013 0.000 2.206 3 K HA 0.191 4.513 4.320 0.004 0.000 0.268 3 K C 0.475 177.081 176.600 0.009 0.000 1.111 3 K CA -0.250 56.034 56.287 -0.004 0.000 0.955 3 K CB 0.586 33.084 32.500 -0.004 0.000 1.406 3 K HN 0.448 nan 8.250 nan 0.000 0.427 4 K N 0.275 120.606 120.400 -0.114 0.000 2.358 4 K HA 0.118 4.440 4.320 0.004 0.000 0.200 4 K C -0.379 175.969 176.600 -0.420 0.000 1.030 4 K CA -0.023 56.117 56.287 -0.244 0.000 1.097 4 K CB 0.243 32.471 32.500 -0.453 0.000 0.862 4 K HN 0.154 nan 8.250 nan 0.000 0.534 5 Y N 0.730 121.040 120.300 0.016 0.000 2.536 5 Y HA 0.456 5.008 4.550 0.004 0.000 0.347 5 Y C -0.091 175.580 175.900 -0.382 0.000 1.000 5 Y CA -1.625 56.420 58.100 -0.091 0.000 1.051 5 Y CB 1.403 39.849 38.460 -0.022 0.000 1.259 5 Y HN -0.169 nan 8.280 nan 0.000 0.468 6 I N 2.646 123.122 120.570 -0.157 0.000 2.493 6 I HA 0.476 4.649 4.170 0.004 0.000 0.298 6 I C -0.724 175.398 176.117 0.008 0.000 0.998 6 I CA -0.974 60.218 61.300 -0.181 0.000 1.137 6 I CB 1.764 39.672 38.000 -0.154 0.000 1.310 6 I HN 0.295 nan 8.210 nan 0.000 0.445 7 V N 4.406 124.316 119.914 -0.006 0.000 2.495 7 V HA 0.703 4.825 4.120 0.004 0.000 0.298 7 V C 0.098 176.209 176.094 0.029 0.000 1.031 7 V CA -0.685 61.623 62.300 0.013 0.000 0.871 7 V CB 1.787 33.606 31.823 -0.007 0.000 0.988 7 V HN 0.872 nan 8.190 nan 0.000 0.432 8 A N 6.010 128.851 122.820 0.035 0.000 2.303 8 A HA 0.856 5.178 4.320 0.004 0.000 0.320 8 A C -0.856 176.743 177.584 0.025 0.000 1.192 8 A CA -0.515 51.544 52.037 0.037 0.000 0.821 8 A CB 0.697 19.719 19.000 0.037 0.000 1.188 8 A HN 0.800 nan 8.150 nan 0.000 0.492 9 L N 2.331 123.570 121.223 0.027 0.000 2.272 9 L HA 0.418 4.760 4.340 0.004 0.000 0.289 9 L C -0.677 176.213 176.870 0.033 0.000 1.032 9 L CA -0.581 54.273 54.840 0.023 0.000 0.810 9 L CB 1.541 43.613 42.059 0.022 0.000 1.205 9 L HN 0.734 nan 8.230 nan 0.000 0.422 10 D N 3.282 123.705 120.400 0.037 0.000 2.454 10 D HA 0.073 4.715 4.640 0.004 0.000 0.247 10 D C -0.576 175.768 176.300 0.073 0.000 1.129 10 D CA -0.363 53.667 54.000 0.050 0.000 0.877 10 D CB 1.158 41.987 40.800 0.047 0.000 1.082 10 D HN 0.241 nan 8.370 nan 0.000 0.537 11 Q N 3.126 122.974 119.800 0.081 0.000 2.406 11 Q HA 0.452 4.795 4.340 0.004 0.000 0.242 11 Q C -0.011 176.089 176.000 0.166 0.000 1.036 11 Q CA -0.457 55.410 55.803 0.107 0.000 0.904 11 Q CB 1.036 29.827 28.738 0.088 0.000 1.244 11 Q HN 0.668 nan 8.270 nan 0.000 0.478 12 G N 1.907 110.840 108.800 0.222 0.000 2.532 12 G HA2 0.220 4.182 3.960 0.004 0.000 0.291 12 G HA3 0.220 4.182 3.960 0.004 0.000 0.291 12 G C 0.648 175.789 174.900 0.400 0.000 1.349 12 G CA -0.154 45.104 45.100 0.263 0.000 1.038 12 G HN 0.559 nan 8.290 nan 0.000 0.518 13 T N -0.547 114.241 114.554 0.389 0.000 2.857 13 T HA -0.052 4.300 4.350 0.004 0.000 0.266 13 T C 2.351 177.173 174.700 0.203 0.000 1.048 13 T CA 2.008 64.404 62.100 0.493 0.000 1.139 13 T CB -0.174 69.019 68.868 0.540 0.000 0.874 13 T HN 0.690 nan 8.240 nan 0.000 0.455 14 T N -1.230 113.308 114.554 -0.026 0.000 3.004 14 T HA 0.365 4.717 4.350 0.004 0.000 0.266 14 T C 0.541 174.918 174.700 -0.538 0.000 0.986 14 T CA 0.045 61.890 62.100 -0.426 0.000 0.902 14 T CB 0.261 69.042 68.868 -0.146 0.000 1.118 14 T HN 0.371 nan 8.240 nan 0.000 0.522 15 S N -0.013 115.637 115.700 -0.083 0.000 2.588 15 S HA 0.696 5.168 4.470 0.004 0.000 0.269 15 S C -1.259 173.551 174.600 0.350 0.000 1.157 15 S CA -0.777 57.521 58.200 0.164 0.000 0.824 15 S CB 1.741 64.980 63.200 0.064 0.000 1.126 15 S HN 0.115 nan 8.310 nan 0.000 0.464 16 S N 0.756 116.636 115.700 0.300 0.000 2.489 16 S HA 0.696 5.169 4.470 0.004 0.000 0.291 16 S C -0.437 174.216 174.600 0.088 0.000 1.151 16 S CA -0.870 57.422 58.200 0.152 0.000 1.082 16 S CB 0.698 63.931 63.200 0.055 0.000 1.019 16 S HN 0.642 nan 8.310 nan 0.000 0.492 17 R N 0.964 121.501 120.500 0.063 0.000 2.744 17 R HA 0.807 5.150 4.340 0.004 0.000 0.279 17 R C -1.121 175.190 176.300 0.019 0.000 0.977 17 R CA -0.776 55.348 56.100 0.040 0.000 0.906 17 R CB 2.007 32.337 30.300 0.050 0.000 1.197 17 R HN 0.647 nan 8.270 nan 0.000 0.463 18 A N 1.692 124.515 122.820 0.005 0.000 2.435 18 A HA 0.781 5.103 4.320 0.004 0.000 0.304 18 A C -1.187 176.396 177.584 -0.000 0.000 1.064 18 A CA -0.685 51.350 52.037 -0.003 0.000 0.727 18 A CB 1.858 20.844 19.000 -0.024 0.000 1.284 18 A HN 0.358 nan 8.150 nan 0.000 0.415 19 V N 1.448 121.365 119.914 0.005 0.000 2.760 19 V HA 0.519 4.641 4.120 0.004 0.000 0.309 19 V C -0.686 175.418 176.094 0.015 0.000 1.077 19 V CA -0.592 61.715 62.300 0.012 0.000 0.910 19 V CB 1.917 33.755 31.823 0.025 0.000 1.008 19 V HN 0.743 nan 8.190 nan 0.000 0.424 20 V N 5.197 125.116 119.914 0.009 0.000 2.459 20 V HA 0.635 4.758 4.120 0.004 0.000 0.295 20 V C -0.229 175.919 176.094 0.089 0.000 1.029 20 V CA -0.365 61.943 62.300 0.014 0.000 0.874 20 V CB 1.588 33.352 31.823 -0.098 0.000 0.985 20 V HN 0.879 nan 8.190 nan 0.000 0.438 21 M N 4.117 123.825 119.600 0.180 0.000 2.530 21 M HA 0.496 4.978 4.480 0.004 0.000 0.307 21 M C -0.607 175.958 176.300 0.442 0.000 1.161 21 M CA -0.578 54.896 55.300 0.289 0.000 0.903 21 M CB 2.091 34.881 32.600 0.317 0.000 1.711 21 M HN 0.835 nan 8.290 nan 0.000 0.451 22 D N -0.526 120.160 120.400 0.478 0.000 2.511 22 D HA 0.076 4.718 4.640 0.004 0.000 0.276 22 D C 0.703 177.364 176.300 0.602 0.000 1.220 22 D CA -0.119 54.175 54.000 0.490 0.000 1.077 22 D CB 0.164 41.182 40.800 0.363 0.000 1.126 22 D HN 0.705 nan 8.370 nan 0.000 0.583 23 H N -1.011 118.282 119.070 0.372 0.000 2.521 23 H HA -0.054 4.504 4.556 0.004 0.000 0.286 23 H C 0.032 175.613 175.328 0.422 0.000 1.034 23 H CA 0.840 56.997 56.048 0.181 0.000 1.278 23 H CB 0.404 29.962 29.762 -0.341 0.000 1.386 23 H HN 0.340 nan 8.280 nan 0.000 0.567 24 D N 0.070 120.628 120.400 0.264 0.000 2.339 24 D HA 0.122 4.764 4.640 0.004 0.000 0.217 24 D C 1.100 177.492 176.300 0.153 0.000 1.050 24 D CA 0.801 54.890 54.000 0.149 0.000 0.856 24 D CB 0.325 41.205 40.800 0.133 0.000 0.922 24 D HN 0.433 nan 8.370 nan 0.000 0.518 25 A N 0.875 123.883 122.820 0.313 0.000 2.905 25 A HA -0.216 4.106 4.320 0.004 0.000 0.260 25 A C 0.161 177.871 177.584 0.211 0.000 1.398 25 A CA 0.235 52.458 52.037 0.309 0.000 0.840 25 A CB -2.233 16.858 19.000 0.151 0.000 1.059 25 A HN 0.229 nan 8.150 nan 0.000 0.647 26 N N 0.297 119.118 118.700 0.203 0.000 2.525 26 N HA 0.402 5.145 4.740 0.004 0.000 0.271 26 N C 0.224 175.835 175.510 0.168 0.000 1.194 26 N CA -0.114 53.030 53.050 0.157 0.000 0.964 26 N CB 0.425 38.998 38.487 0.142 0.000 1.126 26 N HN 0.369 nan 8.380 nan 0.000 0.452 27 I N 3.180 123.821 120.570 0.118 0.000 2.379 27 I HA 0.034 4.206 4.170 0.004 0.000 0.290 27 I C 1.388 177.556 176.117 0.085 0.000 1.063 27 I CA -0.233 61.125 61.300 0.096 0.000 1.351 27 I CB 0.224 38.262 38.000 0.063 0.000 1.410 27 I HN 0.367 nan 8.210 nan 0.000 0.505 28 I N 3.572 124.190 120.570 0.081 0.000 2.628 28 I HA 0.055 4.227 4.170 0.004 0.000 0.255 28 I C 1.074 177.193 176.117 0.002 0.000 1.119 28 I CA 0.835 62.165 61.300 0.049 0.000 1.448 28 I CB -0.270 37.745 38.000 0.024 0.000 1.133 28 I HN 0.516 nan 8.210 nan 0.000 0.438 29 S N -0.497 115.197 115.700 -0.011 0.000 2.533 29 S HA 0.700 5.172 4.470 0.004 0.000 0.271 29 S C -1.186 173.407 174.600 -0.011 0.000 1.143 29 S CA -0.435 57.752 58.200 -0.023 0.000 0.891 29 S CB 1.791 64.956 63.200 -0.058 0.000 1.105 29 S HN -0.178 nan 8.310 nan 0.000 0.468 30 V N 2.959 122.869 119.914 -0.007 0.000 2.638 30 V HA 0.726 4.848 4.120 0.004 0.000 0.306 30 V C -0.568 175.523 176.094 -0.005 0.000 1.052 30 V CA -0.630 61.669 62.300 -0.000 0.000 0.885 30 V CB 1.944 33.774 31.823 0.011 0.000 0.999 30 V HN 0.838 nan 8.190 nan 0.000 0.424 31 S N 3.411 119.107 115.700 -0.006 0.000 2.536 31 S HA 0.710 5.182 4.470 0.004 0.000 0.287 31 S C -0.958 173.644 174.600 0.004 0.000 1.101 31 S CA -0.691 57.505 58.200 -0.006 0.000 0.950 31 S CB 2.091 65.279 63.200 -0.020 0.000 1.056 31 S HN 0.803 nan 8.310 nan 0.000 0.481 32 Q N 1.429 121.235 119.800 0.010 0.000 2.347 32 Q HA 0.702 5.044 4.340 0.004 0.000 0.271 32 Q C -1.417 174.598 176.000 0.026 0.000 1.064 32 Q CA -0.831 54.987 55.803 0.025 0.000 0.800 32 Q CB 1.485 30.241 28.738 0.030 0.000 1.304 32 Q HN 0.508 nan 8.270 nan 0.000 0.438 33 R N 2.249 122.776 120.500 0.046 0.000 2.510 33 R HA 0.290 4.633 4.340 0.004 0.000 0.294 33 R C -1.427 174.931 176.300 0.095 0.000 1.056 33 R CA -0.247 55.884 56.100 0.050 0.000 0.918 33 R CB 1.400 31.720 30.300 0.033 0.000 1.187 33 R HN 0.681 nan 8.270 nan 0.000 0.437 34 E N 4.018 124.245 120.200 0.045 0.000 2.383 34 E HA 0.251 4.603 4.350 0.004 0.000 0.264 34 E C -0.508 176.134 176.600 0.069 0.000 1.050 34 E CA 0.065 56.458 56.400 -0.012 0.000 0.896 34 E CB 0.580 30.240 29.700 -0.066 0.000 0.982 34 E HN 0.482 nan 8.360 nan 0.000 0.424 35 F N -1.397 118.511 119.950 -0.070 0.000 2.620 35 F HA 0.419 4.948 4.527 0.004 0.000 0.320 35 F C -0.237 175.498 175.800 -0.108 0.000 1.069 35 F CA -1.422 56.522 58.000 -0.094 0.000 0.953 35 F CB 0.819 39.744 39.000 -0.124 0.000 1.322 35 F HN 0.271 nan 8.300 nan 0.000 0.479 36 E N 1.637 121.862 120.200 0.042 0.000 2.344 36 E HA 0.095 4.447 4.350 0.004 0.000 0.270 36 E C -0.954 175.598 176.600 -0.081 0.000 1.021 36 E CA -0.573 55.799 56.400 -0.047 0.000 0.887 36 E CB 0.691 30.394 29.700 0.005 0.000 0.997 36 E HN 0.515 nan 8.360 nan 0.000 0.429 37 Q N 4.234 123.921 119.800 -0.187 0.000 2.296 37 Q HA 0.320 4.663 4.340 0.004 0.000 0.257 37 Q C -0.253 175.423 176.000 -0.541 0.000 0.942 37 Q CA -0.184 55.426 55.803 -0.322 0.000 0.939 37 Q CB 1.003 29.509 28.738 -0.387 0.000 1.198 37 Q HN 0.526 nan 8.270 nan 0.000 0.429 38 I N 3.025 123.314 120.570 -0.467 0.000 2.321 38 I HA 0.208 4.381 4.170 0.004 0.000 0.291 38 I C -0.714 175.147 176.117 -0.427 0.000 0.998 38 I CA -0.840 60.263 61.300 -0.329 0.000 1.227 38 I CB 0.598 38.528 38.000 -0.116 0.000 1.368 38 I HN 0.418 nan 8.210 nan 0.000 0.466 39 Y N 7.013 127.328 120.300 0.024 0.000 2.837 39 Y HA 0.324 4.876 4.550 0.004 0.000 0.356 39 Y C -1.622 174.283 175.900 0.009 0.000 1.035 39 Y CA -2.108 56.004 58.100 0.019 0.000 1.165 39 Y CB 0.015 38.475 38.460 -0.000 0.000 1.147 39 Y HN 0.485 nan 8.280 nan 0.000 0.628 40 P HA 0.022 nan 4.420 nan 0.000 0.227 40 P C -0.350 176.891 177.300 -0.098 0.000 1.161 40 P CA 0.875 63.996 63.100 0.035 0.000 0.788 40 P CB 0.856 32.606 31.700 0.083 0.000 0.822 41 K N -1.146 119.151 120.400 -0.171 0.000 2.556 41 K HA 0.427 4.749 4.320 0.004 0.000 0.274 41 K C -3.095 173.369 176.600 -0.226 0.000 0.966 41 K CA -2.280 53.771 56.287 -0.394 0.000 0.865 41 K CB 1.445 33.298 32.500 -1.078 0.000 1.444 41 K HN -0.323 nan 8.250 nan 0.000 0.433 42 P HA 0.018 nan 4.420 nan 0.000 0.267 42 P C 0.562 177.888 177.300 0.043 0.000 1.209 42 P CA 0.981 64.052 63.100 -0.048 0.000 0.763 42 P CB 0.439 32.121 31.700 -0.031 0.000 0.816 43 G N 1.256 110.114 108.800 0.096 0.000 2.253 43 G HA2 -0.209 3.754 3.960 0.004 0.000 0.251 43 G HA3 -0.209 3.754 3.960 0.004 0.000 0.251 43 G C -0.377 174.686 174.900 0.271 0.000 0.998 43 G CA -0.566 44.628 45.100 0.157 0.000 0.621 43 G HN 0.336 nan 8.290 nan 0.000 0.524 44 W N 0.457 121.731 121.300 -0.044 0.000 2.261 44 W HA 0.637 5.299 4.660 0.004 0.000 0.323 44 W C 0.215 176.728 176.519 -0.010 0.000 1.243 44 W CA -0.906 56.396 57.345 -0.072 0.000 1.210 44 W CB 1.060 30.467 29.460 -0.089 0.000 1.149 44 W HN 0.265 nan 8.180 nan 0.000 0.562 45 V N 2.657 122.625 119.914 0.089 0.000 2.668 45 V HA 0.413 4.535 4.120 0.004 0.000 0.304 45 V C -0.467 175.513 176.094 -0.190 0.000 1.071 45 V CA -1.264 61.010 62.300 -0.043 0.000 0.894 45 V CB 1.650 33.404 31.823 -0.116 0.000 1.008 45 V HN 0.509 nan 8.190 nan 0.000 0.425 46 E N 2.014 122.088 120.200 -0.210 0.000 2.393 46 E HA 0.661 5.013 4.350 0.004 0.000 0.273 46 E C -1.520 175.023 176.600 -0.095 0.000 0.918 46 E CA -0.967 55.323 56.400 -0.183 0.000 0.773 46 E CB 3.026 32.672 29.700 -0.089 0.000 1.275 46 E HN 0.821 nan 8.360 nan 0.000 0.451 47 H N -0.088 118.947 119.070 -0.058 0.000 2.768 47 H HA 0.176 4.734 4.556 0.004 0.000 0.371 47 H C -1.245 174.046 175.328 -0.062 0.000 1.151 47 H CA -1.101 54.950 56.048 0.004 0.000 1.165 47 H CB 1.928 31.742 29.762 0.087 0.000 1.722 47 H HN 0.360 nan 8.280 nan 0.000 0.543 48 D N 3.304 123.756 120.400 0.087 0.000 2.325 48 D HA 0.068 4.711 4.640 0.004 0.000 0.251 48 D C -1.819 174.454 176.300 -0.045 0.000 1.196 48 D CA -2.335 51.660 54.000 -0.008 0.000 0.866 48 D CB 1.514 42.322 40.800 0.012 0.000 1.101 48 D HN 0.254 nan 8.370 nan 0.000 0.476 49 P HA -0.139 nan 4.420 nan 0.000 0.217 49 P C 1.454 178.849 177.300 0.159 0.000 1.148 49 P CA 1.114 64.073 63.100 -0.234 0.000 0.828 49 P CB 0.159 31.415 31.700 -0.739 0.000 0.783 50 M N -1.386 118.309 119.600 0.159 0.000 2.419 50 M HA -0.057 4.426 4.480 0.004 0.000 0.264 50 M C 1.973 178.393 176.300 0.199 0.000 1.082 50 M CA 1.294 56.766 55.300 0.287 0.000 1.119 50 M CB -1.285 31.432 32.600 0.195 0.000 1.398 50 M HN 0.077 nan 8.290 nan 0.000 0.453 51 E N 0.571 120.815 120.200 0.074 0.000 2.170 51 E HA -0.020 4.332 4.350 0.004 0.000 0.191 51 E C 2.013 178.517 176.600 -0.161 0.000 0.981 51 E CA 0.375 56.768 56.400 -0.012 0.000 0.830 51 E CB 0.250 29.956 29.700 0.011 0.000 0.775 51 E HN 0.411 nan 8.360 nan 0.000 0.470 52 I N 0.760 121.197 120.570 -0.222 0.000 2.179 52 I HA -0.245 3.927 4.170 0.004 0.000 0.242 52 I C 2.367 178.485 176.117 0.002 0.000 1.088 52 I CA 1.131 62.227 61.300 -0.340 0.000 1.357 52 I CB -0.443 37.432 38.000 -0.208 0.000 1.051 52 I HN 0.444 nan 8.210 nan 0.000 0.409 53 W N 2.068 123.385 121.300 0.029 0.000 2.354 53 W HA -0.269 4.394 4.660 0.004 0.000 0.315 53 W C 2.523 179.005 176.519 -0.062 0.000 1.206 53 W CA 1.470 58.806 57.345 -0.014 0.000 1.290 53 W CB -0.056 29.411 29.460 0.011 0.000 1.152 53 W HN 0.132 nan 8.180 nan 0.000 0.489 54 A N 0.969 123.674 122.820 -0.192 0.000 1.902 54 A HA -0.267 4.056 4.320 0.004 0.000 0.217 54 A C 1.950 179.348 177.584 -0.310 0.000 1.181 54 A CA 3.132 54.962 52.037 -0.346 0.000 0.623 54 A CB -1.495 17.430 19.000 -0.126 0.000 0.818 54 A HN 0.478 nan 8.150 nan 0.000 0.443 55 T N -3.029 111.405 114.554 -0.200 0.000 2.857 55 T HA -0.150 4.202 4.350 0.004 0.000 0.266 55 T C 1.956 176.561 174.700 -0.158 0.000 1.048 55 T CA 1.580 63.601 62.100 -0.132 0.000 1.139 55 T CB -0.292 68.555 68.868 -0.034 0.000 0.874 55 T HN 0.351 nan 8.240 nan 0.000 0.455 56 Q N 1.955 121.636 119.800 -0.198 0.000 2.079 56 Q HA -0.029 4.313 4.340 0.004 0.000 0.200 56 Q C 2.438 178.259 176.000 -0.298 0.000 0.974 56 Q CA 2.046 57.743 55.803 -0.177 0.000 0.840 56 Q CB -0.564 28.117 28.738 -0.094 0.000 0.898 56 Q HN 0.735 nan 8.270 nan 0.000 0.430 57 S N -0.513 114.844 115.700 -0.571 0.000 2.406 57 S HA -0.133 4.339 4.470 0.004 0.000 0.228 57 S C 2.049 176.425 174.600 -0.373 0.000 1.020 57 S CA 0.938 58.754 58.200 -0.641 0.000 0.965 57 S CB -0.635 61.856 63.200 -1.181 0.000 0.798 57 S HN 0.530 nan 8.310 nan 0.000 0.488 58 S N 2.855 118.366 115.700 -0.316 0.000 2.368 58 S HA -0.169 4.304 4.470 0.004 0.000 0.224 58 S C 2.136 176.654 174.600 -0.135 0.000 1.029 58 S CA 1.612 59.695 58.200 -0.194 0.000 0.988 58 S CB -1.585 61.521 63.200 -0.157 0.000 0.838 58 S HN 0.732 nan 8.310 nan 0.000 0.462 59 T N 0.569 115.050 114.554 -0.121 0.000 2.867 59 T HA 0.010 4.362 4.350 0.004 0.000 0.268 59 T C 1.737 176.390 174.700 -0.078 0.000 1.057 59 T CA 1.096 63.150 62.100 -0.076 0.000 1.136 59 T CB -0.756 68.083 68.868 -0.047 0.000 0.874 59 T HN 0.288 nan 8.240 nan 0.000 0.466 60 L N 1.568 122.729 121.223 -0.102 0.000 1.994 60 L HA 0.059 4.402 4.340 0.004 0.000 0.208 60 L C 2.616 179.435 176.870 -0.085 0.000 1.071 60 L CA 1.411 56.198 54.840 -0.089 0.000 0.745 60 L CB -1.008 40.989 42.059 -0.103 0.000 0.892 60 L HN 0.173 nan 8.230 nan 0.000 0.431 61 V N -0.051 119.802 119.914 -0.102 0.000 2.332 61 V HA -0.318 3.804 4.120 0.004 0.000 0.248 61 V C 2.643 178.695 176.094 -0.071 0.000 1.055 61 V CA 2.139 64.388 62.300 -0.086 0.000 1.038 61 V CB -0.670 31.095 31.823 -0.096 0.000 0.651 61 V HN 0.622 nan 8.190 nan 0.000 0.450 62 E N -0.619 119.539 120.200 -0.070 0.000 2.152 62 E HA -0.155 4.197 4.350 0.004 0.000 0.192 62 E C 2.190 178.758 176.600 -0.054 0.000 0.983 62 E CA 1.029 57.395 56.400 -0.056 0.000 0.818 62 E CB 0.129 29.798 29.700 -0.050 0.000 0.758 62 E HN 0.385 nan 8.360 nan 0.000 0.467 63 V N 0.546 120.425 119.914 -0.058 0.000 2.719 63 V HA -0.124 3.998 4.120 0.004 0.000 0.252 63 V C 1.950 177.998 176.094 -0.076 0.000 1.065 63 V CA 1.006 63.272 62.300 -0.058 0.000 1.086 63 V CB -0.045 31.747 31.823 -0.051 0.000 0.700 63 V HN 0.300 nan 8.190 nan 0.000 0.467 64 L N -0.413 120.763 121.223 -0.078 0.000 2.127 64 L HA 0.069 4.412 4.340 0.004 0.000 0.203 64 L C 2.736 179.560 176.870 -0.077 0.000 1.080 64 L CA 1.230 56.015 54.840 -0.091 0.000 0.768 64 L CB -0.800 41.212 42.059 -0.078 0.000 0.924 64 L HN 0.347 nan 8.230 nan 0.000 0.444 65 A N 1.459 124.242 122.820 -0.060 0.000 1.908 65 A HA -0.245 4.078 4.320 0.004 0.000 0.218 65 A C 2.321 179.878 177.584 -0.045 0.000 1.181 65 A CA 2.172 54.180 52.037 -0.048 0.000 0.627 65 A CB -0.480 18.495 19.000 -0.043 0.000 0.818 65 A HN 0.521 nan 8.150 nan 0.000 0.445 66 K N -0.834 119.537 120.400 -0.048 0.000 2.217 66 K HA 0.196 4.519 4.320 0.004 0.000 0.202 66 K C 1.555 178.129 176.600 -0.044 0.000 1.051 66 K CA 1.228 57.491 56.287 -0.040 0.000 0.952 66 K CB -0.237 32.242 32.500 -0.036 0.000 0.736 66 K HN 0.279 nan 8.250 nan 0.000 0.453 67 A N 1.719 124.499 122.820 -0.066 0.000 2.308 67 A HA 0.041 4.364 4.320 0.004 0.000 0.217 67 A C 0.020 177.557 177.584 -0.079 0.000 1.216 67 A CA 0.362 52.349 52.037 -0.084 0.000 0.864 67 A CB -0.248 18.665 19.000 -0.146 0.000 0.902 67 A HN 0.517 nan 8.150 nan 0.000 0.499 68 D N -0.611 119.753 120.400 -0.060 0.000 2.704 68 D HA -0.168 4.475 4.640 0.004 0.000 0.232 68 D C -0.439 175.831 176.300 -0.050 0.000 1.183 68 D CA 0.705 54.679 54.000 -0.043 0.000 0.647 68 D CB -1.492 39.295 40.800 -0.021 0.000 1.013 68 D HN 0.507 nan 8.370 nan 0.000 0.415 69 I N 0.459 120.975 120.570 -0.091 0.000 2.498 69 I HA 0.321 4.493 4.170 0.004 0.000 0.301 69 I C 0.913 177.005 176.117 -0.041 0.000 0.984 69 I CA -0.747 60.497 61.300 -0.092 0.000 1.204 69 I CB 1.858 39.700 38.000 -0.263 0.000 1.362 69 I HN -0.031 nan 8.210 nan 0.000 0.471 70 S N 1.958 117.663 115.700 0.007 0.000 2.687 70 S HA 0.216 4.688 4.470 0.004 0.000 0.283 70 S C 0.952 175.562 174.600 0.018 0.000 1.170 70 S CA -0.623 57.584 58.200 0.011 0.000 1.008 70 S CB 1.747 64.961 63.200 0.024 0.000 1.026 70 S HN 0.645 nan 8.310 nan 0.000 0.541 71 S N 1.482 117.185 115.700 0.006 0.000 2.453 71 S HA -0.096 4.376 4.470 0.004 0.000 0.231 71 S C 1.405 176.012 174.600 0.012 0.000 1.005 71 S CA 0.957 59.158 58.200 0.002 0.000 0.949 71 S CB -0.291 62.905 63.200 -0.007 0.000 0.774 71 S HN 0.818 nan 8.310 nan 0.000 0.510 72 D N 0.664 121.076 120.400 0.020 0.000 2.355 72 D HA -0.040 4.603 4.640 0.004 0.000 0.218 72 D C 1.188 177.509 176.300 0.035 0.000 1.004 72 D CA 0.362 54.374 54.000 0.019 0.000 0.880 72 D CB -0.266 40.543 40.800 0.015 0.000 0.911 72 D HN 0.375 nan 8.370 nan 0.000 0.528 73 Q N -0.300 119.541 119.800 0.068 0.000 2.282 73 Q HA 0.176 4.518 4.340 0.004 0.000 0.206 73 Q C -0.107 175.970 176.000 0.127 0.000 0.878 73 Q CA -0.198 55.678 55.803 0.122 0.000 0.944 73 Q CB 1.133 30.027 28.738 0.260 0.000 1.100 73 Q HN 0.192 nan 8.270 nan 0.000 0.509 74 I N 0.770 121.377 120.570 0.062 0.000 2.304 74 I HA 0.167 4.339 4.170 0.004 0.000 0.291 74 I C 0.992 177.072 176.117 -0.061 0.000 1.018 74 I CA -0.302 61.004 61.300 0.010 0.000 1.260 74 I CB 0.730 38.730 38.000 -0.001 0.000 1.390 74 I HN 0.008 nan 8.210 nan 0.000 0.475 75 A N 5.233 127.957 122.820 -0.160 0.000 2.066 75 A HA 0.489 4.812 4.320 0.004 0.000 0.218 75 A C 0.987 178.480 177.584 -0.152 0.000 1.157 75 A CA 1.198 53.126 52.037 -0.183 0.000 0.670 75 A CB 0.056 18.850 19.000 -0.344 0.000 0.804 75 A HN 0.958 nan 8.150 nan 0.000 0.453 76 A N -1.765 120.962 122.820 -0.155 0.000 2.550 76 A HA 0.546 4.868 4.320 0.004 0.000 0.295 76 A C -1.367 176.182 177.584 -0.058 0.000 1.001 76 A CA -0.618 51.365 52.037 -0.091 0.000 0.660 76 A CB 0.007 18.953 19.000 -0.089 0.000 1.308 76 A HN 0.293 nan 8.150 nan 0.000 0.426 77 I N 1.148 121.713 120.570 -0.009 0.000 2.404 77 I HA 0.610 4.782 4.170 0.004 0.000 0.293 77 I C 0.798 176.951 176.117 0.060 0.000 0.992 77 I CA -0.491 60.822 61.300 0.021 0.000 1.149 77 I CB 2.273 40.289 38.000 0.027 0.000 1.315 77 I HN 0.847 nan 8.210 nan 0.000 0.446 78 G N 6.556 115.397 108.800 0.068 0.000 2.400 78 G HA2 0.731 4.693 3.960 0.004 0.000 0.333 78 G HA3 0.731 4.693 3.960 0.004 0.000 0.333 78 G C -0.747 174.194 174.900 0.067 0.000 1.143 78 G CA -0.434 44.720 45.100 0.090 0.000 0.914 78 G HN 0.370 nan 8.290 nan 0.000 0.480 79 I N 0.954 121.561 120.570 0.062 0.000 2.465 79 I HA 0.479 4.651 4.170 0.004 0.000 0.291 79 I C -0.139 175.991 176.117 0.022 0.000 1.014 79 I CA -0.442 60.880 61.300 0.037 0.000 1.093 79 I CB 1.784 39.796 38.000 0.020 0.000 1.267 79 I HN 0.450 nan 8.210 nan 0.000 0.431 80 T N 6.181 120.750 114.554 0.025 0.000 2.896 80 T HA 0.626 4.978 4.350 0.004 0.000 0.297 80 T C -1.301 173.416 174.700 0.029 0.000 1.108 80 T CA -0.629 61.481 62.100 0.016 0.000 1.004 80 T CB 1.832 70.709 68.868 0.016 0.000 1.159 80 T HN 0.870 nan 8.240 nan 0.000 0.499 81 N N 1.851 120.564 118.700 0.021 0.000 2.598 81 N HA 0.193 4.935 4.740 0.004 0.000 0.263 81 N C -1.263 174.269 175.510 0.037 0.000 1.254 81 N CA -0.873 52.206 53.050 0.049 0.000 0.863 81 N CB 1.410 39.932 38.487 0.058 0.000 1.586 81 N HN 0.817 nan 8.380 nan 0.000 0.491 82 Q N 0.904 120.764 119.800 0.099 0.000 2.308 82 Q HA 0.094 4.436 4.340 0.004 0.000 0.313 82 Q C -0.402 175.639 176.000 0.069 0.000 1.075 82 Q CA 0.304 56.173 55.803 0.111 0.000 0.995 82 Q CB 0.567 29.515 28.738 0.349 0.000 1.107 82 Q HN 0.405 nan 8.270 nan 0.000 0.380 83 R N 2.094 122.550 120.500 -0.074 0.000 2.580 83 R HA 0.139 4.481 4.340 0.004 0.000 0.267 83 R C 0.144 176.492 176.300 0.080 0.000 1.125 83 R CA -0.269 55.813 56.100 -0.030 0.000 1.188 83 R CB 0.371 30.605 30.300 -0.110 0.000 1.155 83 R HN 0.903 nan 8.270 nan 0.000 0.586 84 E N -1.579 118.680 120.200 0.099 0.000 5.171 84 E HA -0.240 4.112 4.350 0.004 0.000 0.184 84 E C -0.440 176.283 176.600 0.205 0.000 1.101 84 E CA 2.184 58.678 56.400 0.157 0.000 2.026 84 E CB -1.431 28.328 29.700 0.099 0.000 1.810 84 E HN 0.672 nan 8.360 nan 0.000 0.414 85 T N 1.969 116.664 114.554 0.234 0.000 2.891 85 T HA 0.181 4.533 4.350 0.004 0.000 0.296 85 T C 0.075 174.850 174.700 0.126 0.000 1.025 85 T CA 1.004 63.208 62.100 0.173 0.000 1.149 85 T CB 0.510 69.499 68.868 0.203 0.000 1.007 85 T HN 0.108 nan 8.240 nan 0.000 0.528 86 T N 4.680 119.300 114.554 0.110 0.000 2.792 86 T HA 0.597 4.949 4.350 0.004 0.000 0.280 86 T C 0.002 174.755 174.700 0.089 0.000 0.990 86 T CA -0.508 61.689 62.100 0.161 0.000 0.960 86 T CB 0.499 69.522 68.868 0.259 0.000 0.939 86 T HN 0.402 nan 8.240 nan 0.000 0.439 87 I N 2.630 123.232 120.570 0.053 0.000 2.509 87 I HA 0.616 4.789 4.170 0.004 0.000 0.293 87 I C -0.753 175.488 176.117 0.208 0.000 1.020 87 I CA -1.171 60.155 61.300 0.043 0.000 1.088 87 I CB 2.210 40.081 38.000 -0.216 0.000 1.267 87 I HN 0.239 nan 8.210 nan 0.000 0.430 88 V N 5.061 125.090 119.914 0.191 0.000 2.443 88 V HA 0.485 4.608 4.120 0.004 0.000 0.293 88 V C -1.120 175.065 176.094 0.151 0.000 1.021 88 V CA -0.445 61.922 62.300 0.113 0.000 0.848 88 V CB 1.301 33.176 31.823 0.086 0.000 0.998 88 V HN 0.867 nan 8.190 nan 0.000 0.424 89 W N 2.617 123.826 121.300 -0.152 0.000 2.992 89 W HA 0.766 5.429 4.660 0.004 0.000 0.342 89 W C -0.617 175.807 176.519 -0.159 0.000 1.176 89 W CA -1.034 56.217 57.345 -0.157 0.000 1.118 89 W CB 0.961 30.313 29.460 -0.180 0.000 1.457 89 W HN 0.440 nan 8.180 nan 0.000 0.573 90 E N 2.305 122.576 120.200 0.118 0.000 2.217 90 E HA -0.013 4.339 4.350 0.004 0.000 0.279 90 E C 1.084 177.745 176.600 0.103 0.000 1.068 90 E CA -0.238 56.187 56.400 0.042 0.000 0.882 90 E CB 1.605 31.368 29.700 0.106 0.000 1.039 90 E HN 0.579 nan 8.360 nan 0.000 0.418 91 K N 3.326 123.697 120.400 -0.050 0.000 2.074 91 K HA -0.272 4.050 4.320 0.004 0.000 0.209 91 K C 1.508 178.303 176.600 0.324 0.000 1.048 91 K CA 1.685 58.036 56.287 0.108 0.000 0.926 91 K CB 0.186 32.692 32.500 0.010 0.000 0.713 91 K HN 0.277 nan 8.250 nan 0.000 0.444 92 E N -0.516 119.797 120.200 0.189 0.000 2.158 92 E HA -0.082 4.271 4.350 0.004 0.000 0.191 92 E C 1.653 178.366 176.600 0.188 0.000 0.982 92 E CA 1.646 58.145 56.400 0.164 0.000 0.823 92 E CB 0.242 29.998 29.700 0.094 0.000 0.766 92 E HN 0.580 nan 8.360 nan 0.000 0.468 93 T N -5.066 109.615 114.554 0.213 0.000 2.990 93 T HA 0.287 4.639 4.350 0.004 0.000 0.249 93 T C 1.610 176.467 174.700 0.262 0.000 1.039 93 T CA 0.534 62.749 62.100 0.192 0.000 1.036 93 T CB 0.556 69.509 68.868 0.142 0.000 0.994 93 T HN 0.209 nan 8.240 nan 0.000 0.489 94 G N 1.907 110.955 108.800 0.413 0.000 2.184 94 G HA2 -0.265 3.697 3.960 0.004 0.000 0.264 94 G HA3 -0.265 3.697 3.960 0.004 0.000 0.264 94 G C -0.035 175.052 174.900 0.312 0.000 0.975 94 G CA 0.229 45.603 45.100 0.457 0.000 0.642 94 G HN 0.674 nan 8.290 nan 0.000 0.536 95 K N 1.616 122.170 120.400 0.257 0.000 2.349 95 K HA 0.379 4.702 4.320 0.004 0.000 0.288 95 K C -2.367 174.350 176.600 0.194 0.000 1.058 95 K CA -1.537 54.865 56.287 0.191 0.000 0.953 95 K CB 0.892 33.475 32.500 0.138 0.000 0.997 95 K HN 0.106 nan 8.250 nan 0.000 0.477 96 P HA -0.029 nan 4.420 nan 0.000 0.268 96 P C 0.511 177.871 177.300 0.099 0.000 1.204 96 P CA -0.026 63.116 63.100 0.071 0.000 0.768 96 P CB 0.366 32.003 31.700 -0.105 0.000 0.842 97 I N -0.181 120.467 120.570 0.130 0.000 3.428 97 I HA 0.217 4.389 4.170 0.004 0.000 0.286 97 I C -0.125 176.145 176.117 0.256 0.000 1.287 97 I CA 0.755 62.145 61.300 0.151 0.000 1.396 97 I CB -0.213 37.859 38.000 0.119 0.000 1.062 97 I HN 0.154 nan 8.210 nan 0.000 0.471 98 Y N 0.511 120.861 120.300 0.084 0.000 2.677 98 Y HA 0.393 4.945 4.550 0.004 0.000 0.334 98 Y C -0.603 175.317 175.900 0.032 0.000 1.196 98 Y CA -1.231 56.935 58.100 0.110 0.000 1.059 98 Y CB 0.863 39.441 38.460 0.196 0.000 1.315 98 Y HN -0.096 nan 8.280 nan 0.000 0.455 99 N N 1.499 119.881 118.700 -0.530 0.000 2.307 99 N HA 0.328 5.070 4.740 0.004 0.000 0.230 99 N C -0.605 174.866 175.510 -0.065 0.000 1.297 99 N CA 0.747 53.615 53.050 -0.303 0.000 0.884 99 N CB 0.597 38.850 38.487 -0.390 0.000 1.115 99 N HN 0.740 nan 8.380 nan 0.000 0.436 100 A N 1.401 124.165 122.820 -0.094 0.000 2.488 100 A HA 0.258 4.580 4.320 0.004 0.000 0.249 100 A C 0.388 177.940 177.584 -0.053 0.000 1.083 100 A CA -0.130 51.870 52.037 -0.063 0.000 0.768 100 A CB -0.334 18.618 19.000 -0.080 0.000 1.017 100 A HN 0.599 nan 8.150 nan 0.000 0.496 101 I N 3.856 124.407 120.570 -0.032 0.000 2.297 101 I HA 0.158 4.330 4.170 0.004 0.000 0.291 101 I C -0.014 176.023 176.117 -0.133 0.000 1.033 101 I CA -0.512 60.718 61.300 -0.118 0.000 1.253 101 I CB 1.017 38.913 38.000 -0.172 0.000 1.396 101 I HN 0.332 nan 8.210 nan 0.000 0.476 102 V N 6.591 126.358 119.914 -0.245 0.000 3.096 102 V HA -0.064 4.058 4.120 0.004 0.000 0.306 102 V C 1.369 177.390 176.094 -0.123 0.000 1.088 102 V CA -0.255 61.881 62.300 -0.274 0.000 1.129 102 V CB 0.740 32.199 31.823 -0.607 0.000 1.014 102 V HN 0.950 nan 8.190 nan 0.000 0.486 103 W N 1.720 123.004 121.300 -0.026 0.000 2.305 103 W HA -0.261 4.401 4.660 0.004 0.000 0.308 103 W C 1.434 177.947 176.519 -0.009 0.000 1.226 103 W CA 1.539 58.926 57.345 0.070 0.000 1.253 103 W CB -0.852 28.736 29.460 0.213 0.000 1.146 103 W HN 0.657 nan 8.180 nan 0.000 0.507 104 Q N 0.552 119.983 119.800 -0.614 0.000 2.291 104 Q HA -0.090 4.252 4.340 0.004 0.000 0.206 104 Q C 1.394 177.158 176.000 -0.394 0.000 0.976 104 Q CA 0.888 56.241 55.803 -0.750 0.000 0.875 104 Q CB -0.245 27.895 28.738 -0.996 0.000 0.927 104 Q HN 0.161 nan 8.270 nan 0.000 0.450 105 C N 1.812 120.932 119.300 -0.299 0.000 2.634 105 C HA 0.043 4.505 4.460 0.004 0.000 0.418 105 C C 1.216 176.065 174.990 -0.235 0.000 1.373 105 C CA -0.327 58.541 59.018 -0.250 0.000 1.756 105 C CB -0.110 27.438 27.740 -0.320 0.000 2.589 105 C HN 0.369 nan 8.230 nan 0.000 0.602 106 R N 3.989 124.378 120.500 -0.185 0.000 2.427 106 R HA 0.050 4.393 4.340 0.004 0.000 0.262 106 R C 1.973 178.172 176.300 -0.169 0.000 0.943 106 R CA 0.014 56.036 56.100 -0.130 0.000 1.081 106 R CB -0.575 29.704 30.300 -0.035 0.000 1.166 106 R HN 0.861 nan 8.270 nan 0.000 0.534 107 R N 0.516 120.744 120.500 -0.452 0.000 2.189 107 R HA -0.049 4.293 4.340 0.004 0.000 0.223 107 R C 0.677 176.798 176.300 -0.299 0.000 1.092 107 R CA 1.723 57.467 56.100 -0.593 0.000 0.989 107 R CB -0.402 28.880 30.300 -1.697 0.000 0.876 107 R HN -0.014 nan 8.270 nan 0.000 0.457 108 T N -3.002 111.411 114.554 -0.235 0.000 3.244 108 T HA 0.460 4.812 4.350 0.004 0.000 0.254 108 T C 1.566 176.242 174.700 -0.039 0.000 1.024 108 T CA 0.055 62.101 62.100 -0.090 0.000 0.920 108 T CB 0.909 69.735 68.868 -0.070 0.000 1.042 108 T HN 0.299 nan 8.240 nan 0.000 0.572 109 A N 2.076 124.875 122.820 -0.035 0.000 1.892 109 A HA -0.176 4.146 4.320 0.004 0.000 0.218 109 A C 2.299 179.849 177.584 -0.057 0.000 1.188 109 A CA 1.935 53.955 52.037 -0.029 0.000 0.631 109 A CB -0.785 18.210 19.000 -0.008 0.000 0.822 109 A HN 0.651 nan 8.150 nan 0.000 0.447 110 E N -0.316 119.842 120.200 -0.070 0.000 2.038 110 E HA -0.187 4.165 4.350 0.004 0.000 0.195 110 E C 1.914 178.271 176.600 -0.405 0.000 1.000 110 E CA 1.413 57.682 56.400 -0.218 0.000 0.803 110 E CB -0.276 29.331 29.700 -0.155 0.000 0.750 110 E HN 0.652 nan 8.360 nan 0.000 0.448 111 I N 0.681 121.123 120.570 -0.214 0.000 2.145 111 I HA -0.430 3.742 4.170 0.004 0.000 0.244 111 I C 2.612 178.689 176.117 -0.067 0.000 1.075 111 I CA 1.119 62.349 61.300 -0.118 0.000 1.332 111 I CB -0.429 37.572 38.000 0.002 0.000 1.033 111 I HN 0.388 nan 8.210 nan 0.000 0.410 112 C N 0.619 119.894 119.300 -0.041 0.000 2.429 112 C HA -0.151 4.311 4.460 0.004 0.000 0.277 112 C C 2.665 177.665 174.990 0.017 0.000 1.262 112 C CA 0.900 59.926 59.018 0.013 0.000 1.733 112 C CB -1.119 26.640 27.740 0.032 0.000 2.010 112 C HN 0.510 nan 8.230 nan 0.000 0.483 113 E N -0.244 119.940 120.200 -0.027 0.000 2.085 113 E HA -0.220 4.133 4.350 0.004 0.000 0.194 113 E C 1.731 178.410 176.600 0.131 0.000 0.994 113 E CA 1.494 57.912 56.400 0.031 0.000 0.801 113 E CB -0.282 29.422 29.700 0.006 0.000 0.743 113 E HN 0.781 nan 8.360 nan 0.000 0.453 114 H N 0.189 119.285 119.070 0.043 0.000 2.357 114 H HA -0.037 4.521 4.556 0.004 0.000 0.301 114 H C 2.300 177.645 175.328 0.028 0.000 1.082 114 H CA 0.542 56.610 56.048 0.034 0.000 1.342 114 H CB 0.073 29.853 29.762 0.029 0.000 1.389 114 H HN 0.065 nan 8.280 nan 0.000 0.511 115 L N 0.922 122.236 121.223 0.151 0.000 1.989 115 L HA -0.243 4.099 4.340 0.004 0.000 0.211 115 L C 2.366 179.282 176.870 0.077 0.000 1.071 115 L CA 1.531 56.425 54.840 0.091 0.000 0.749 115 L CB -0.305 41.797 42.059 0.071 0.000 0.890 115 L HN 0.262 nan 8.230 nan 0.000 0.431 116 K N -0.472 119.977 120.400 0.081 0.000 2.032 116 K HA -0.222 4.101 4.320 0.004 0.000 0.209 116 K C 2.233 178.876 176.600 0.072 0.000 1.048 116 K CA 1.291 57.622 56.287 0.073 0.000 0.927 116 K CB -0.265 32.281 32.500 0.077 0.000 0.712 116 K HN 0.169 nan 8.250 nan 0.000 0.441 117 R N 1.172 121.724 120.500 0.087 0.000 2.237 117 R HA -0.131 4.211 4.340 0.004 0.000 0.219 117 R C 0.325 176.654 176.300 0.048 0.000 1.080 117 R CA 1.389 57.534 56.100 0.075 0.000 0.995 117 R CB 0.022 30.382 30.300 0.100 0.000 0.875 117 R HN 0.134 nan 8.270 nan 0.000 0.462 118 D N -0.509 119.919 120.400 0.047 0.000 2.349 118 D HA 0.096 4.738 4.640 0.004 0.000 0.224 118 D C 0.781 177.093 176.300 0.020 0.000 1.029 118 D CA 0.922 54.936 54.000 0.023 0.000 0.879 118 D CB 0.403 41.213 40.800 0.017 0.000 0.906 118 D HN 0.455 nan 8.370 nan 0.000 0.528 119 G N 0.762 109.582 108.800 0.034 0.000 2.176 119 G HA2 -0.291 3.671 3.960 0.004 0.000 0.252 119 G HA3 -0.291 3.671 3.960 0.004 0.000 0.252 119 G C 0.786 175.713 174.900 0.045 0.000 1.024 119 G CA 0.110 45.231 45.100 0.036 0.000 0.755 119 G HN 0.434 nan 8.290 nan 0.000 0.507 120 L N -0.264 120.989 121.223 0.051 0.000 2.592 120 L HA 0.229 4.571 4.340 0.004 0.000 0.227 120 L C 2.269 179.198 176.870 0.098 0.000 1.127 120 L CA 0.767 55.652 54.840 0.075 0.000 0.884 120 L CB 0.068 42.157 42.059 0.050 0.000 1.065 120 L HN 0.521 nan 8.230 nan 0.000 0.457 121 E N 1.262 121.501 120.200 0.065 0.000 2.065 121 E HA -0.337 4.015 4.350 0.004 0.000 0.201 121 E C 1.618 178.239 176.600 0.035 0.000 1.016 121 E CA 2.287 58.711 56.400 0.041 0.000 0.818 121 E CB 0.120 29.839 29.700 0.031 0.000 0.749 121 E HN 0.447 nan 8.360 nan 0.000 0.453 122 D N -1.264 119.165 120.400 0.048 0.000 2.149 122 D HA -0.170 4.473 4.640 0.004 0.000 0.201 122 D C 1.838 178.144 176.300 0.009 0.000 0.972 122 D CA 0.917 54.930 54.000 0.021 0.000 0.835 122 D CB -0.249 40.563 40.800 0.021 0.000 0.966 122 D HN 0.342 nan 8.370 nan 0.000 0.476 123 Y N 0.779 121.068 120.300 -0.018 0.000 2.114 123 Y HA -0.131 4.422 4.550 0.004 0.000 0.284 123 Y C 1.973 177.860 175.900 -0.021 0.000 1.143 123 Y CA 1.701 59.791 58.100 -0.018 0.000 1.135 123 Y CB -0.265 38.187 38.460 -0.013 0.000 0.980 123 Y HN 0.008 nan 8.280 nan 0.000 0.499 124 I N -0.107 120.526 120.570 0.104 0.000 2.179 124 I HA -0.299 3.873 4.170 0.004 0.000 0.242 124 I C 2.691 178.749 176.117 -0.098 0.000 1.088 124 I CA 1.679 62.997 61.300 0.031 0.000 1.357 124 I CB -0.463 37.573 38.000 0.060 0.000 1.051 124 I HN 0.129 nan 8.210 nan 0.000 0.409 125 R N 0.767 121.212 120.500 -0.092 0.000 2.083 125 R HA -0.164 4.178 4.340 0.004 0.000 0.237 125 R C 2.376 178.612 176.300 -0.106 0.000 1.137 125 R CA 2.049 58.085 56.100 -0.107 0.000 0.951 125 R CB -0.116 30.137 30.300 -0.078 0.000 0.851 125 R HN 0.218 nan 8.270 nan 0.000 0.434 126 S N 0.358 115.976 115.700 -0.136 0.000 2.402 126 S HA -0.001 4.471 4.470 0.004 0.000 0.229 126 S C 1.298 175.843 174.600 -0.091 0.000 1.021 126 S CA 1.046 59.168 58.200 -0.129 0.000 0.974 126 S CB -0.085 63.001 63.200 -0.189 0.000 0.800 126 S HN 0.458 nan 8.310 nan 0.000 0.484 127 N N 0.351 118.916 118.700 -0.225 0.000 2.414 127 N HA 0.021 4.763 4.740 0.004 0.000 0.177 127 N C 1.606 177.045 175.510 -0.118 0.000 1.062 127 N CA 1.432 54.367 53.050 -0.191 0.000 0.890 127 N CB 0.264 38.452 38.487 -0.499 0.000 1.070 127 N HN 0.569 nan 8.380 nan 0.000 0.454 128 T N -3.682 110.797 114.554 -0.125 0.000 2.971 128 T HA 0.318 4.671 4.350 0.004 0.000 0.252 128 T C 1.378 176.003 174.700 -0.125 0.000 1.022 128 T CA 0.867 62.907 62.100 -0.099 0.000 0.980 128 T CB 0.867 69.684 68.868 -0.085 0.000 1.044 128 T HN 0.192 nan 8.240 nan 0.000 0.501 129 G N 1.365 110.087 108.800 -0.130 0.000 2.199 129 G HA2 -0.186 3.776 3.960 0.004 0.000 0.254 129 G HA3 -0.186 3.776 3.960 0.004 0.000 0.254 129 G C -0.078 174.714 174.900 -0.180 0.000 0.982 129 G CA 0.339 45.368 45.100 -0.119 0.000 0.632 129 G HN 0.639 nan 8.290 nan 0.000 0.529 130 L N 0.036 121.089 121.223 -0.283 0.000 2.365 130 L HA 0.784 5.126 4.340 0.004 0.000 0.267 130 L C 0.624 177.259 176.870 -0.392 0.000 1.033 130 L CA -1.368 53.167 54.840 -0.507 0.000 0.802 130 L CB 1.754 43.270 42.059 -0.906 0.000 1.267 130 L HN -0.067 nan 8.230 nan 0.000 0.457 131 V N 1.445 121.079 119.914 -0.467 0.000 2.532 131 V HA 0.293 4.416 4.120 0.004 0.000 0.295 131 V C 0.242 176.247 176.094 -0.149 0.000 1.041 131 V CA -0.568 61.497 62.300 -0.391 0.000 0.926 131 V CB 1.903 33.176 31.823 -0.918 0.000 0.992 131 V HN 0.427 nan 8.190 nan 0.000 0.457 132 I N 4.307 124.838 120.570 -0.066 0.000 2.460 132 I HA 0.201 4.373 4.170 0.004 0.000 0.297 132 I C -0.084 176.106 176.117 0.122 0.000 1.139 132 I CA 0.736 62.067 61.300 0.052 0.000 1.340 132 I CB -0.321 37.706 38.000 0.045 0.000 1.444 132 I HN 0.685 nan 8.210 nan 0.000 0.557 133 D N 6.551 127.099 120.400 0.247 0.000 2.655 133 D HA 0.329 4.972 4.640 0.004 0.000 0.229 133 D C -2.166 174.288 176.300 0.256 0.000 1.229 133 D CA -1.520 52.656 54.000 0.294 0.000 0.807 133 D CB 2.524 43.605 40.800 0.470 0.000 1.514 133 D HN -0.021 nan 8.370 nan 0.000 0.444 134 P HA -0.135 nan 4.420 nan 0.000 0.223 134 P C 0.864 178.208 177.300 0.072 0.000 1.144 134 P CA 0.567 63.709 63.100 0.070 0.000 0.783 134 P CB -0.036 31.661 31.700 -0.004 0.000 0.771 135 Y N 0.528 120.750 120.300 -0.130 0.000 2.102 135 Y HA -0.191 4.362 4.550 0.004 0.000 0.280 135 Y C 0.768 176.476 175.900 -0.319 0.000 1.178 135 Y CA 0.647 58.548 58.100 -0.331 0.000 1.146 135 Y CB -1.346 36.786 38.460 -0.545 0.000 0.968 135 Y HN -0.191 nan 8.280 nan 0.000 0.504 136 F N -0.409 119.606 119.950 0.109 0.000 2.406 136 F HA 0.194 4.723 4.527 0.004 0.000 0.327 136 F C 1.912 177.737 175.800 0.042 0.000 1.153 136 F CA 0.289 58.274 58.000 -0.025 0.000 1.218 136 F CB 0.327 39.290 39.000 -0.062 0.000 1.215 136 F HN -0.298 nan 8.300 nan 0.000 0.570 137 S N 0.976 116.827 115.700 0.251 0.000 2.368 137 S HA -0.125 4.347 4.470 0.004 0.000 0.225 137 S C 2.365 177.027 174.600 0.103 0.000 1.030 137 S CA 1.185 59.505 58.200 0.200 0.000 0.999 137 S CB -0.824 62.561 63.200 0.307 0.000 0.844 137 S HN 0.957 nan 8.310 nan 0.000 0.459 138 G N 2.093 110.940 108.800 0.079 0.000 2.513 138 G HA2 -0.327 3.635 3.960 0.004 0.000 0.219 138 G HA3 -0.327 3.635 3.960 0.004 0.000 0.219 138 G C 1.647 176.545 174.900 -0.003 0.000 1.160 138 G CA 1.934 47.030 45.100 -0.007 0.000 0.767 138 G HN 0.650 nan 8.290 nan 0.000 0.571 139 T N -1.171 113.411 114.554 0.046 0.000 2.995 139 T HA 0.100 4.452 4.350 0.004 0.000 0.269 139 T C 2.111 176.841 174.700 0.049 0.000 1.091 139 T CA 1.357 63.483 62.100 0.044 0.000 1.128 139 T CB -0.100 68.800 68.868 0.053 0.000 0.891 139 T HN 0.394 nan 8.240 nan 0.000 0.492 140 K N 0.890 121.310 120.400 0.034 0.000 2.116 140 K HA 0.092 4.414 4.320 0.004 0.000 0.203 140 K C 2.298 178.943 176.600 0.076 0.000 1.052 140 K CA 0.901 57.201 56.287 0.022 0.000 0.952 140 K CB -0.327 32.167 32.500 -0.010 0.000 0.729 140 K HN 0.226 nan 8.250 nan 0.000 0.446 141 V N 2.252 122.186 119.914 0.034 0.000 2.343 141 V HA -0.251 3.872 4.120 0.004 0.000 0.247 141 V C 2.405 178.495 176.094 -0.007 0.000 1.051 141 V CA 1.650 63.947 62.300 -0.006 0.000 1.036 141 V CB -0.482 31.227 31.823 -0.191 0.000 0.654 141 V HN 0.316 nan 8.190 nan 0.000 0.451 142 K N -1.002 119.390 120.400 -0.014 0.000 2.032 142 K HA -0.287 4.035 4.320 0.004 0.000 0.209 142 K C 2.058 178.661 176.600 0.006 0.000 1.048 142 K CA 2.288 58.565 56.287 -0.016 0.000 0.927 142 K CB -0.336 32.160 32.500 -0.007 0.000 0.712 142 K HN 0.582 nan 8.250 nan 0.000 0.441 143 W N 1.433 122.658 121.300 -0.126 0.000 2.338 143 W HA -0.205 4.458 4.660 0.004 0.000 0.304 143 W C 1.659 178.073 176.519 -0.174 0.000 1.212 143 W CA 1.752 58.996 57.345 -0.168 0.000 1.264 143 W CB -0.155 29.152 29.460 -0.256 0.000 1.142 143 W HN 0.038 nan 8.180 nan 0.000 0.512 144 I N 0.078 120.759 120.570 0.186 0.000 2.202 144 I HA -0.348 3.824 4.170 0.004 0.000 0.242 144 I C 2.436 178.512 176.117 -0.069 0.000 1.091 144 I CA 1.253 62.600 61.300 0.077 0.000 1.368 144 I CB -0.752 37.329 38.000 0.134 0.000 1.058 144 I HN 0.007 nan 8.210 nan 0.000 0.410 145 L N 0.195 121.378 121.223 -0.066 0.000 2.017 145 L HA -0.247 4.095 4.340 0.004 0.000 0.208 145 L C 2.142 178.927 176.870 -0.142 0.000 1.073 145 L CA 1.381 56.166 54.840 -0.092 0.000 0.745 145 L CB -0.819 41.190 42.059 -0.085 0.000 0.894 145 L HN 0.269 nan 8.230 nan 0.000 0.432 146 D N -1.271 119.013 120.400 -0.193 0.000 2.182 146 D HA -0.220 4.423 4.640 0.004 0.000 0.201 146 D C 1.998 178.121 176.300 -0.296 0.000 0.986 146 D CA 1.305 55.162 54.000 -0.239 0.000 0.847 146 D CB -0.101 40.529 40.800 -0.283 0.000 0.942 146 D HN 0.405 nan 8.370 nan 0.000 0.467 147 H N -0.171 118.558 119.070 -0.569 0.000 2.384 147 H HA 0.105 4.664 4.556 0.004 0.000 0.300 147 H C 0.085 175.226 175.328 -0.310 0.000 1.057 147 H CA 0.671 56.344 56.048 -0.625 0.000 1.370 147 H CB 0.197 29.302 29.762 -1.095 0.000 1.417 147 H HN -0.176 nan 8.280 nan 0.000 0.527 148 V N 2.765 122.541 119.914 -0.231 0.000 2.322 148 V HA 0.102 4.224 4.120 0.004 0.000 0.258 148 V C -0.022 175.989 176.094 -0.138 0.000 1.074 148 V CA -0.565 61.625 62.300 -0.183 0.000 0.909 148 V CB 0.328 32.119 31.823 -0.054 0.000 1.090 148 V HN 0.339 nan 8.190 nan 0.000 0.486 149 E N 3.206 123.315 120.200 -0.151 0.000 2.502 149 E HA 0.338 4.690 4.350 0.004 0.000 0.261 149 E C 1.351 177.906 176.600 -0.076 0.000 0.974 149 E CA 1.608 57.944 56.400 -0.107 0.000 0.936 149 E CB 0.483 30.123 29.700 -0.099 0.000 0.926 149 E HN 0.892 nan 8.360 nan 0.000 0.459 150 G N 2.442 111.202 108.800 -0.066 0.000 2.179 150 G HA2 -0.367 3.596 3.960 0.004 0.000 0.260 150 G HA3 -0.367 3.596 3.960 0.004 0.000 0.260 150 G C 1.133 176.001 174.900 -0.052 0.000 0.977 150 G CA 1.060 46.129 45.100 -0.052 0.000 0.641 150 G HN 0.704 nan 8.290 nan 0.000 0.533 151 S N -0.184 115.481 115.700 -0.059 0.000 2.383 151 S HA 0.029 4.501 4.470 0.004 0.000 0.227 151 S C 2.023 176.584 174.600 -0.064 0.000 1.026 151 S CA 1.347 59.514 58.200 -0.056 0.000 0.981 151 S CB -0.249 62.920 63.200 -0.051 0.000 0.818 151 S HN 0.568 nan 8.310 nan 0.000 0.472 152 R N 0.985 121.444 120.500 -0.068 0.000 2.083 152 R HA -0.102 4.240 4.340 0.004 0.000 0.237 152 R C 2.549 178.811 176.300 -0.063 0.000 1.137 152 R CA 1.740 57.798 56.100 -0.070 0.000 0.951 152 R CB -0.324 29.934 30.300 -0.068 0.000 0.851 152 R HN 0.419 nan 8.270 nan 0.000 0.434 153 E N 0.491 120.658 120.200 -0.054 0.000 2.106 153 E HA -0.144 4.208 4.350 0.004 0.000 0.192 153 E C 1.857 178.429 176.600 -0.047 0.000 0.984 153 E CA 1.431 57.803 56.400 -0.047 0.000 0.806 153 E CB 0.049 29.726 29.700 -0.039 0.000 0.750 153 E HN 0.202 nan 8.360 nan 0.000 0.458 154 R N -0.154 120.316 120.500 -0.050 0.000 2.091 154 R HA -0.086 4.257 4.340 0.004 0.000 0.238 154 R C 2.377 178.635 176.300 -0.070 0.000 1.136 154 R CA 1.293 57.362 56.100 -0.052 0.000 0.959 154 R CB -0.507 29.762 30.300 -0.050 0.000 0.856 154 R HN 0.207 nan 8.270 nan 0.000 0.437 155 A N 1.308 124.079 122.820 -0.082 0.000 1.908 155 A HA -0.204 4.118 4.320 0.004 0.000 0.218 155 A C 2.161 179.691 177.584 -0.089 0.000 1.181 155 A CA 1.428 53.404 52.037 -0.102 0.000 0.627 155 A CB -0.535 18.400 19.000 -0.109 0.000 0.818 155 A HN 0.241 nan 8.150 nan 0.000 0.445 156 R N -0.358 120.098 120.500 -0.073 0.000 2.127 156 R HA -0.082 4.260 4.340 0.004 0.000 0.238 156 R C 1.677 177.949 176.300 -0.048 0.000 1.134 156 R CA 1.474 57.538 56.100 -0.059 0.000 0.975 156 R CB -0.146 30.124 30.300 -0.051 0.000 0.865 156 R HN 0.496 nan 8.270 nan 0.000 0.447 157 R N -0.915 119.557 120.500 -0.047 0.000 2.334 157 R HA 0.115 4.457 4.340 0.004 0.000 0.220 157 R C 0.775 177.052 176.300 -0.039 0.000 0.917 157 R CA 0.493 56.572 56.100 -0.035 0.000 1.073 157 R CB 0.592 30.874 30.300 -0.030 0.000 1.056 157 R HN 0.445 nan 8.270 nan 0.000 0.506 158 G N 1.690 110.456 108.800 -0.056 0.000 2.179 158 G HA2 -0.326 3.636 3.960 0.004 0.000 0.257 158 G HA3 -0.326 3.636 3.960 0.004 0.000 0.257 158 G C 0.482 175.332 174.900 -0.084 0.000 1.010 158 G CA 0.576 45.635 45.100 -0.070 0.000 0.736 158 G HN 0.492 nan 8.290 nan 0.000 0.513 159 E N -0.905 119.247 120.200 -0.080 0.000 2.435 159 E HA 0.246 4.598 4.350 0.004 0.000 0.195 159 E C 0.963 177.482 176.600 -0.135 0.000 1.029 159 E CA 0.335 56.689 56.400 -0.077 0.000 0.865 159 E CB 0.290 29.963 29.700 -0.046 0.000 0.833 159 E HN 0.568 nan 8.360 nan 0.000 0.510 160 L N 1.535 122.645 121.223 -0.188 0.000 2.386 160 L HA 0.478 4.820 4.340 0.004 0.000 0.271 160 L C -0.694 175.923 176.870 -0.421 0.000 0.993 160 L CA -0.694 53.977 54.840 -0.281 0.000 0.819 160 L CB 1.792 43.741 42.059 -0.183 0.000 1.294 160 L HN -0.070 nan 8.230 nan 0.000 0.414 161 L N 2.428 123.193 121.223 -0.763 0.000 2.346 161 L HA 0.539 4.881 4.340 0.004 0.000 0.274 161 L C -0.850 175.495 176.870 -0.875 0.000 1.007 161 L CA -0.582 53.656 54.840 -1.004 0.000 0.818 161 L CB 2.285 43.278 42.059 -1.777 0.000 1.284 161 L HN 0.383 nan 8.230 nan 0.000 0.424 162 F N 1.068 120.689 119.950 -0.548 0.000 2.422 162 F HA 0.834 5.363 4.527 0.004 0.000 0.333 162 F C 0.094 175.862 175.800 -0.053 0.000 1.095 162 F CA -0.451 57.382 58.000 -0.278 0.000 1.038 162 F CB 1.850 40.745 39.000 -0.174 0.000 1.156 162 F HN 0.369 nan 8.300 nan 0.000 0.483 163 G N 2.651 110.889 108.800 -0.938 0.000 2.742 163 G HA2 0.466 4.429 3.960 0.004 0.000 0.296 163 G HA3 0.466 4.429 3.960 0.004 0.000 0.296 163 G C -1.081 173.385 174.900 -0.723 0.000 1.436 163 G CA -0.433 44.215 45.100 -0.754 0.000 0.928 163 G HN 0.870 nan 8.290 nan 0.000 0.520 164 T N -0.955 113.289 114.554 -0.517 0.000 2.698 164 T HA 0.300 4.653 4.350 0.004 0.000 0.295 164 T C 1.668 176.372 174.700 0.006 0.000 1.007 164 T CA 0.011 62.028 62.100 -0.139 0.000 0.980 164 T CB 1.061 69.917 68.868 -0.020 0.000 1.036 164 T HN 0.389 nan 8.240 nan 0.000 0.526 165 V N 2.038 121.992 119.914 0.067 0.000 2.407 165 V HA -0.187 3.936 4.120 0.004 0.000 0.248 165 V C 2.757 178.930 176.094 0.131 0.000 1.055 165 V CA 2.229 64.611 62.300 0.136 0.000 1.049 165 V CB -1.107 30.803 31.823 0.145 0.000 0.662 165 V HN 1.038 nan 8.190 nan 0.000 0.455 166 D N -0.136 120.299 120.400 0.058 0.000 2.106 166 D HA -0.241 4.402 4.640 0.004 0.000 0.191 166 D C 1.936 178.250 176.300 0.024 0.000 0.997 166 D CA 2.266 56.274 54.000 0.013 0.000 0.834 166 D CB -0.939 39.828 40.800 -0.055 0.000 0.956 166 D HN 0.420 nan 8.370 nan 0.000 0.448 167 T N 0.017 114.599 114.554 0.046 0.000 2.708 167 T HA -0.157 4.195 4.350 0.004 0.000 0.266 167 T C 1.496 176.344 174.700 0.247 0.000 1.037 167 T CA 1.213 63.384 62.100 0.119 0.000 1.146 167 T CB -0.638 68.279 68.868 0.082 0.000 0.865 167 T HN 0.399 nan 8.240 nan 0.000 0.435 168 W N 1.846 123.131 121.300 -0.026 0.000 2.333 168 W HA -0.147 4.515 4.660 0.004 0.000 0.316 168 W C 1.740 178.141 176.519 -0.197 0.000 1.215 168 W CA 0.990 58.144 57.345 -0.319 0.000 1.278 168 W CB -0.567 28.678 29.460 -0.359 0.000 1.154 168 W HN 0.226 nan 8.180 nan 0.000 0.486 169 L N 0.548 121.703 121.223 -0.113 0.000 1.989 169 L HA -0.289 4.053 4.340 0.004 0.000 0.211 169 L C 2.572 179.345 176.870 -0.163 0.000 1.071 169 L CA 1.727 56.475 54.840 -0.152 0.000 0.749 169 L CB -0.950 41.144 42.059 0.058 0.000 0.890 169 L HN -0.032 nan 8.230 nan 0.000 0.431 170 I N -1.885 118.653 120.570 -0.053 0.000 2.394 170 I HA -0.293 3.880 4.170 0.004 0.000 0.251 170 I C 2.314 178.404 176.117 -0.044 0.000 1.136 170 I CA 1.192 62.475 61.300 -0.029 0.000 1.425 170 I CB -0.275 37.718 38.000 -0.012 0.000 1.079 170 I HN 0.380 nan 8.210 nan 0.000 0.425 171 W N 2.130 123.303 121.300 -0.213 0.000 2.358 171 W HA -0.198 4.464 4.660 0.004 0.000 0.303 171 W C 2.439 178.681 176.519 -0.462 0.000 1.208 171 W CA 1.395 58.617 57.345 -0.206 0.000 1.274 171 W CB 0.083 29.518 29.460 -0.042 0.000 1.138 171 W HN -0.174 nan 8.180 nan 0.000 0.515 172 K N -0.155 119.880 120.400 -0.610 0.000 2.097 172 K HA -0.119 4.203 4.320 0.004 0.000 0.205 172 K C 1.985 178.079 176.600 -0.843 0.000 1.050 172 K CA 1.688 57.283 56.287 -1.154 0.000 0.938 172 K CB -0.939 30.207 32.500 -2.256 0.000 0.718 172 K HN 0.339 nan 8.250 nan 0.000 0.442 173 M N 0.546 119.863 119.600 -0.472 0.000 2.374 173 M HA -0.101 4.381 4.480 0.004 0.000 0.264 173 M C 1.385 177.601 176.300 -0.139 0.000 1.067 173 M CA 1.632 56.869 55.300 -0.106 0.000 1.103 173 M CB -0.175 32.441 32.600 0.026 0.000 1.402 173 M HN 0.119 nan 8.290 nan 0.000 0.444 174 T N -3.875 110.533 114.554 -0.242 0.000 3.174 174 T HA 0.228 4.581 4.350 0.004 0.000 0.269 174 T C 0.311 174.809 174.700 -0.338 0.000 1.017 174 T CA -0.401 61.570 62.100 -0.214 0.000 0.899 174 T CB 0.054 68.830 68.868 -0.154 0.000 1.077 174 T HN 0.404 nan 8.240 nan 0.000 0.552 175 Q N 0.436 119.970 119.800 -0.443 0.000 2.435 175 Q HA -0.240 4.102 4.340 0.004 0.000 0.286 175 Q C 1.185 176.731 176.000 -0.756 0.000 1.229 175 Q CA 0.884 56.369 55.803 -0.529 0.000 0.884 175 Q CB -1.935 26.619 28.738 -0.307 0.000 1.245 175 Q HN 1.126 nan 8.270 nan 0.000 0.488 176 G N -1.133 106.934 108.800 -1.221 0.000 2.176 176 G HA2 -0.349 3.613 3.960 0.004 0.000 0.232 176 G HA3 -0.349 3.613 3.960 0.004 0.000 0.232 176 G C 0.682 175.203 174.900 -0.633 0.000 0.986 176 G CA 0.347 44.507 45.100 -1.567 0.000 0.643 176 G HN 0.384 nan 8.290 nan 0.000 0.522 177 R N -0.522 119.730 120.500 -0.413 0.000 2.075 177 R HA 0.169 4.511 4.340 0.004 0.000 0.232 177 R C 0.683 176.970 176.300 -0.023 0.000 1.126 177 R CA 1.627 57.634 56.100 -0.154 0.000 0.963 177 R CB 0.030 30.259 30.300 -0.119 0.000 0.858 177 R HN 0.357 nan 8.270 nan 0.000 0.435 178 V N 1.004 120.917 119.914 -0.002 0.000 2.444 178 V HA 0.146 4.269 4.120 0.004 0.000 0.294 178 V C -0.631 175.670 176.094 0.344 0.000 1.022 178 V CA -0.736 61.645 62.300 0.135 0.000 0.850 178 V CB 1.531 33.406 31.823 0.087 0.000 0.992 178 V HN 0.262 nan 8.190 nan 0.000 0.426 179 H N 4.418 123.651 119.070 0.271 0.000 2.632 179 H HA 0.699 5.258 4.556 0.004 0.000 0.258 179 H C -1.531 173.899 175.328 0.170 0.000 1.278 179 H CA -0.167 56.070 56.048 0.315 0.000 1.352 179 H CB 1.619 31.565 29.762 0.307 0.000 1.418 179 H HN 0.497 nan 8.280 nan 0.000 0.513 180 V N 3.630 123.540 119.914 -0.008 0.000 3.078 180 V HA 0.511 4.633 4.120 0.004 0.000 0.311 180 V C -0.769 175.213 176.094 -0.186 0.000 1.138 180 V CA -0.313 61.913 62.300 -0.123 0.000 1.007 180 V CB 2.710 34.461 31.823 -0.121 0.000 1.045 180 V HN 0.728 nan 8.190 nan 0.000 0.432 181 T N 1.910 116.332 114.554 -0.219 0.000 2.841 181 T HA 0.462 4.815 4.350 0.004 0.000 0.296 181 T C -1.807 172.676 174.700 -0.361 0.000 1.166 181 T CA -0.422 61.527 62.100 -0.252 0.000 1.007 181 T CB 1.650 70.430 68.868 -0.147 0.000 1.253 181 T HN 1.017 nan 8.240 nan 0.000 0.511 182 D N 0.627 120.813 120.400 -0.358 0.000 2.326 182 D HA 0.209 4.851 4.640 0.004 0.000 0.251 182 D C 0.601 176.626 176.300 -0.459 0.000 1.023 182 D CA -0.473 53.290 54.000 -0.395 0.000 0.966 182 D CB 0.754 41.416 40.800 -0.230 0.000 1.156 182 D HN 0.533 nan 8.370 nan 0.000 0.494 183 Y N 0.051 120.180 120.300 -0.285 0.000 2.207 183 Y HA -0.232 4.321 4.550 0.004 0.000 0.287 183 Y C 2.885 178.580 175.900 -0.341 0.000 1.156 183 Y CA 2.122 59.984 58.100 -0.396 0.000 1.182 183 Y CB -0.947 37.375 38.460 -0.229 0.000 0.979 183 Y HN 0.635 nan 8.280 nan 0.000 0.521 184 T N -2.248 112.251 114.554 -0.092 0.000 2.777 184 T HA -0.162 4.190 4.350 0.004 0.000 0.266 184 T C 1.833 176.478 174.700 -0.092 0.000 1.040 184 T CA 1.496 63.550 62.100 -0.077 0.000 1.141 184 T CB -0.481 68.350 68.868 -0.061 0.000 0.868 184 T HN 0.278 nan 8.240 nan 0.000 0.444 185 N N 1.872 120.501 118.700 -0.117 0.000 2.142 185 N HA 0.041 4.783 4.740 0.004 0.000 0.186 185 N C 2.335 177.804 175.510 -0.068 0.000 1.023 185 N CA 1.419 54.422 53.050 -0.078 0.000 0.852 185 N CB -0.563 37.878 38.487 -0.076 0.000 0.998 185 N HN 0.623 nan 8.380 nan 0.000 0.424 186 A N 1.181 123.866 122.820 -0.226 0.000 1.908 186 A HA -0.168 4.154 4.320 0.004 0.000 0.218 186 A C 2.387 179.862 177.584 -0.181 0.000 1.181 186 A CA 2.131 53.959 52.037 -0.348 0.000 0.627 186 A CB -0.826 17.452 19.000 -1.203 0.000 0.818 186 A HN 0.477 nan 8.150 nan 0.000 0.445 187 S N -0.455 115.144 115.700 -0.169 0.000 2.440 187 S HA -0.156 4.316 4.470 0.004 0.000 0.238 187 S C 1.641 176.272 174.600 0.051 0.000 1.010 187 S CA 1.155 59.383 58.200 0.048 0.000 0.972 187 S CB -0.341 62.885 63.200 0.044 0.000 0.774 187 S HN 0.526 nan 8.310 nan 0.000 0.501 188 R N 1.434 121.968 120.500 0.056 0.000 2.310 188 R HA 0.140 4.482 4.340 0.004 0.000 0.202 188 R C 2.094 178.501 176.300 0.178 0.000 0.933 188 R CA 1.131 57.290 56.100 0.099 0.000 1.054 188 R CB -1.395 28.965 30.300 0.100 0.000 0.985 188 R HN 0.819 nan 8.270 nan 0.000 0.489 189 T N -2.827 111.842 114.554 0.192 0.000 3.067 189 T HA 0.063 4.415 4.350 0.004 0.000 0.257 189 T C 1.354 176.158 174.700 0.173 0.000 1.105 189 T CA 0.439 62.686 62.100 0.245 0.000 1.104 189 T CB 0.020 69.102 68.868 0.358 0.000 0.925 189 T HN 0.193 nan 8.240 nan 0.000 0.498 190 M N -0.575 119.087 119.600 0.104 0.000 2.907 190 M HA -0.183 4.300 4.480 0.004 0.000 0.186 190 M C -0.003 176.374 176.300 0.128 0.000 0.631 190 M CA 0.827 56.158 55.300 0.050 0.000 0.700 190 M CB -1.392 31.225 32.600 0.028 0.000 2.523 190 M HN 0.398 nan 8.290 nan 0.000 0.323 191 L N -1.143 120.221 121.223 0.235 0.000 2.616 191 L HA 0.290 4.632 4.340 0.004 0.000 0.229 191 L C 0.399 177.586 176.870 0.528 0.000 1.110 191 L CA -0.055 54.973 54.840 0.313 0.000 0.884 191 L CB 0.280 42.482 42.059 0.239 0.000 1.115 191 L HN 0.342 nan 8.230 nan 0.000 0.481 192 F N 1.133 121.230 119.950 0.245 0.000 2.467 192 F HA 0.373 4.903 4.527 0.004 0.000 0.336 192 F C 0.315 176.116 175.800 0.002 0.000 1.123 192 F CA -0.907 57.140 58.000 0.078 0.000 0.964 192 F CB 1.003 39.918 39.000 -0.142 0.000 1.136 192 F HN -0.163 nan 8.300 nan 0.000 0.447 193 N N 6.994 125.385 118.700 -0.515 0.000 2.405 193 N HA 0.053 4.795 4.740 0.004 0.000 0.260 193 N C 1.088 176.285 175.510 -0.521 0.000 1.152 193 N CA 0.054 52.867 53.050 -0.396 0.000 0.948 193 N CB 0.674 38.989 38.487 -0.286 0.000 1.111 193 N HN 0.869 nan 8.380 nan 0.000 0.485 194 I N 1.167 121.576 120.570 -0.268 0.000 3.428 194 I HA -0.009 4.164 4.170 0.004 0.000 0.286 194 I C 0.766 176.715 176.117 -0.280 0.000 1.287 194 I CA 0.459 61.657 61.300 -0.170 0.000 1.396 194 I CB -0.121 37.824 38.000 -0.093 0.000 1.062 194 I HN 0.408 nan 8.210 nan 0.000 0.471 195 H N 1.490 120.507 119.070 -0.089 0.000 2.406 195 H HA 0.056 4.615 4.556 0.004 0.000 0.304 195 H C 2.440 177.707 175.328 -0.101 0.000 1.042 195 H CA 2.019 58.018 56.048 -0.082 0.000 1.360 195 H CB -0.244 29.443 29.762 -0.126 0.000 1.448 195 H HN 0.458 nan 8.280 nan 0.000 0.553 196 T N -0.232 114.298 114.554 -0.039 0.000 2.995 196 T HA 0.008 4.360 4.350 0.004 0.000 0.269 196 T C 1.194 175.795 174.700 -0.164 0.000 1.091 196 T CA 0.277 62.322 62.100 -0.092 0.000 1.128 196 T CB -0.397 68.407 68.868 -0.106 0.000 0.891 196 T HN 0.322 nan 8.240 nan 0.000 0.492 197 L N 0.933 121.974 121.223 -0.303 0.000 3.608 197 L HA -0.151 4.191 4.340 0.004 0.000 0.422 197 L C -0.300 176.381 176.870 -0.315 0.000 1.260 197 L CA 0.453 55.118 54.840 -0.292 0.000 0.889 197 L CB -1.775 40.214 42.059 -0.118 0.000 1.821 197 L HN 0.487 nan 8.230 nan 0.000 0.884 198 D N -1.664 118.310 120.400 -0.711 0.000 2.610 198 D HA 0.394 5.036 4.640 0.004 0.000 0.271 198 D C -0.608 175.253 176.300 -0.733 0.000 1.174 198 D CA -0.464 53.230 54.000 -0.510 0.000 0.949 198 D CB 0.845 41.553 40.800 -0.155 0.000 1.430 198 D HN 0.042 nan 8.370 nan 0.000 0.467 199 W N 1.173 122.438 121.300 -0.057 0.000 2.257 199 W HA 0.121 4.783 4.660 0.004 0.000 0.337 199 W C 0.954 177.438 176.519 -0.059 0.000 1.321 199 W CA -0.184 57.175 57.345 0.023 0.000 1.267 199 W CB 0.302 29.826 29.460 0.106 0.000 1.187 199 W HN 0.080 nan 8.180 nan 0.000 0.565 200 D N 3.394 123.921 120.400 0.212 0.000 2.313 200 D HA -0.027 4.615 4.640 0.004 0.000 0.239 200 D C 0.503 176.888 176.300 0.142 0.000 1.142 200 D CA -0.116 53.960 54.000 0.127 0.000 0.847 200 D CB 0.975 41.852 40.800 0.127 0.000 1.082 200 D HN 0.405 nan 8.370 nan 0.000 0.480 201 D N 3.308 123.772 120.400 0.107 0.000 2.144 201 D HA -0.171 4.472 4.640 0.004 0.000 0.199 201 D C 1.677 178.000 176.300 0.038 0.000 0.984 201 D CA 0.882 54.923 54.000 0.069 0.000 0.834 201 D CB 0.219 41.049 40.800 0.050 0.000 0.955 201 D HN 0.534 nan 8.370 nan 0.000 0.465 202 K N 0.045 120.469 120.400 0.041 0.000 2.057 202 K HA -0.123 4.200 4.320 0.004 0.000 0.207 202 K C 1.976 178.554 176.600 -0.037 0.000 1.049 202 K CA 0.874 57.129 56.287 -0.052 0.000 0.931 202 K CB 0.068 32.439 32.500 -0.215 0.000 0.714 202 K HN -0.062 nan 8.250 nan 0.000 0.440 203 M N 1.018 120.648 119.600 0.050 0.000 2.117 203 M HA -0.121 4.362 4.480 0.004 0.000 0.262 203 M C 2.178 178.486 176.300 0.014 0.000 1.065 203 M CA 1.387 56.720 55.300 0.055 0.000 1.114 203 M CB -0.894 31.777 32.600 0.119 0.000 1.361 203 M HN 0.195 nan 8.290 nan 0.000 0.408 204 L N -0.507 120.726 121.223 0.017 0.000 2.083 204 L HA -0.218 4.125 4.340 0.004 0.000 0.209 204 L C 2.505 179.348 176.870 -0.044 0.000 1.083 204 L CA 1.333 56.154 54.840 -0.032 0.000 0.752 204 L CB -0.686 41.352 42.059 -0.035 0.000 0.899 204 L HN 0.427 nan 8.230 nan 0.000 0.433 205 E N 0.472 120.652 120.200 -0.034 0.000 2.046 205 E HA -0.180 4.173 4.350 0.004 0.000 0.190 205 E C 2.201 178.773 176.600 -0.046 0.000 0.982 205 E CA 1.732 58.106 56.400 -0.042 0.000 0.800 205 E CB 0.133 29.807 29.700 -0.044 0.000 0.756 205 E HN 0.387 nan 8.360 nan 0.000 0.449 206 V N -0.644 119.241 119.914 -0.048 0.000 2.453 206 V HA -0.120 4.002 4.120 0.004 0.000 0.247 206 V C 2.122 178.200 176.094 -0.027 0.000 1.048 206 V CA 1.239 63.512 62.300 -0.044 0.000 1.049 206 V CB -0.514 31.277 31.823 -0.053 0.000 0.672 206 V HN 0.189 nan 8.190 nan 0.000 0.457 207 L N 0.421 121.627 121.223 -0.029 0.000 2.592 207 L HA 0.284 4.627 4.340 0.004 0.000 0.227 207 L C 0.939 177.779 176.870 -0.050 0.000 1.127 207 L CA 0.670 55.492 54.840 -0.030 0.000 0.884 207 L CB -0.514 41.526 42.059 -0.033 0.000 1.065 207 L HN 0.401 nan 8.230 nan 0.000 0.457 208 D N 1.639 122.007 120.400 -0.054 0.000 2.812 208 D HA -0.215 4.428 4.640 0.004 0.000 0.237 208 D C -0.484 175.765 176.300 -0.085 0.000 1.162 208 D CA 0.653 54.616 54.000 -0.063 0.000 0.740 208 D CB -0.846 39.922 40.800 -0.054 0.000 1.000 208 D HN 0.219 nan 8.370 nan 0.000 0.416 209 I N 1.642 122.149 120.570 -0.105 0.000 2.382 209 I HA 0.309 4.482 4.170 0.004 0.000 0.286 209 I C -1.979 174.048 176.117 -0.150 0.000 1.002 209 I CA -2.039 59.172 61.300 -0.149 0.000 1.135 209 I CB 1.911 39.783 38.000 -0.212 0.000 1.288 209 I HN -0.109 nan 8.210 nan 0.000 0.448 210 P HA 0.111 nan 4.420 nan 0.000 0.266 210 P C 0.501 177.700 177.300 -0.168 0.000 1.215 210 P CA -0.271 62.753 63.100 -0.127 0.000 0.763 210 P CB 0.600 32.237 31.700 -0.105 0.000 0.806 211 R N 2.978 123.388 120.500 -0.149 0.000 2.159 211 R HA -0.212 4.131 4.340 0.004 0.000 0.237 211 R C 0.907 177.117 176.300 -0.151 0.000 1.131 211 R CA 1.605 57.595 56.100 -0.184 0.000 0.982 211 R CB -0.072 30.176 30.300 -0.087 0.000 0.868 211 R HN 0.378 nan 8.270 nan 0.000 0.453 212 E N 0.133 120.274 120.200 -0.099 0.000 2.409 212 E HA -0.158 4.195 4.350 0.004 0.000 0.198 212 E C 1.462 178.018 176.600 -0.074 0.000 1.024 212 E CA 1.229 57.592 56.400 -0.062 0.000 0.861 212 E CB 0.007 29.676 29.700 -0.052 0.000 0.788 212 E HN 0.596 nan 8.360 nan 0.000 0.521 213 M N -1.268 118.261 119.600 -0.118 0.000 2.371 213 M HA 0.245 4.727 4.480 0.004 0.000 0.246 213 M C -0.360 175.936 176.300 -0.007 0.000 1.103 213 M CA 0.164 55.397 55.300 -0.113 0.000 1.010 213 M CB 0.421 32.930 32.600 -0.151 0.000 1.457 213 M HN -0.177 nan 8.290 nan 0.000 0.486 214 L N 3.121 124.295 121.223 -0.082 0.000 2.325 214 L HA 0.579 4.922 4.340 0.004 0.000 0.279 214 L C -2.146 174.739 176.870 0.025 0.000 1.054 214 L CA -2.200 52.545 54.840 -0.157 0.000 0.804 214 L CB 0.666 42.215 42.059 -0.849 0.000 1.200 214 L HN -0.003 nan 8.230 nan 0.000 0.436 215 P HA 0.144 nan 4.420 nan 0.000 0.276 215 P C -0.877 176.502 177.300 0.131 0.000 1.261 215 P CA -0.578 62.293 63.100 -0.383 0.000 0.800 215 P CB 0.641 31.996 31.700 -0.574 0.000 1.066 216 E N -0.592 119.648 120.200 0.066 0.000 2.383 216 E HA 0.272 4.624 4.350 0.004 0.000 0.264 216 E C -0.558 176.045 176.600 0.005 0.000 1.050 216 E CA -0.540 55.927 56.400 0.112 0.000 0.896 216 E CB 0.565 30.311 29.700 0.076 0.000 0.982 216 E HN 0.132 nan 8.360 nan 0.000 0.424 217 V N 3.933 123.800 119.914 -0.077 0.000 2.417 217 V HA 0.400 4.522 4.120 0.004 0.000 0.291 217 V C 0.176 175.981 176.094 -0.481 0.000 1.024 217 V CA -0.676 61.408 62.300 -0.360 0.000 0.861 217 V CB 1.159 32.650 31.823 -0.553 0.000 0.985 217 V HN 0.581 nan 8.190 nan 0.000 0.436 218 R N 2.825 122.978 120.500 -0.577 0.000 2.905 218 R HA 0.631 4.974 4.340 0.004 0.000 0.260 218 R C -0.424 175.596 176.300 -0.466 0.000 1.086 218 R CA -1.061 54.817 56.100 -0.371 0.000 0.978 218 R CB 2.138 32.451 30.300 0.022 0.000 1.215 218 R HN 0.685 nan 8.270 nan 0.000 0.480 219 R N -0.287 120.192 120.500 -0.036 0.000 2.726 219 R HA 0.226 4.568 4.340 0.004 0.000 0.272 219 R C 0.801 177.164 176.300 0.104 0.000 1.097 219 R CA -0.386 55.797 56.100 0.138 0.000 1.198 219 R CB 0.203 30.603 30.300 0.166 0.000 1.114 219 R HN 0.468 nan 8.270 nan 0.000 0.550 220 S N -0.336 115.406 115.700 0.071 0.000 2.527 220 S HA -0.045 4.427 4.470 0.004 0.000 0.222 220 S C 0.577 175.214 174.600 0.061 0.000 0.985 220 S CA 0.374 58.597 58.200 0.040 0.000 0.921 220 S CB 0.242 63.393 63.200 -0.081 0.000 0.772 220 S HN 0.554 nan 8.310 nan 0.000 0.529 221 S N 1.377 117.091 115.700 0.023 0.000 2.774 221 S HA 0.546 5.019 4.470 0.004 0.000 0.297 221 S C -0.991 173.558 174.600 -0.085 0.000 1.143 221 S CA -0.563 57.628 58.200 -0.015 0.000 1.090 221 S CB 0.600 63.794 63.200 -0.009 0.000 1.019 221 S HN 0.432 nan 8.310 nan 0.000 0.482 222 E N 3.098 123.136 120.200 -0.271 0.000 2.472 222 E HA 0.246 4.599 4.350 0.004 0.000 0.290 222 E C -1.838 174.251 176.600 -0.851 0.000 1.059 222 E CA -0.752 55.380 56.400 -0.447 0.000 0.861 222 E CB 0.788 30.287 29.700 -0.335 0.000 1.213 222 E HN 0.357 nan 8.360 nan 0.000 0.425 223 V N 5.474 125.093 119.914 -0.492 0.000 2.415 223 V HA 0.096 4.218 4.120 0.004 0.000 0.267 223 V C 0.052 175.926 176.094 -0.368 0.000 1.042 223 V CA 0.398 62.467 62.300 -0.386 0.000 1.000 223 V CB -0.170 31.559 31.823 -0.158 0.000 1.015 223 V HN 0.680 nan 8.190 nan 0.000 0.478 224 Y N 3.363 123.661 120.300 -0.004 0.000 2.509 224 Y HA 0.523 5.075 4.550 0.004 0.000 0.270 224 Y C 1.482 177.382 175.900 -0.000 0.000 1.103 224 Y CA 0.582 58.680 58.100 -0.004 0.000 1.278 224 Y CB 0.637 39.093 38.460 -0.006 0.000 1.087 224 Y HN 0.773 nan 8.280 nan 0.000 0.542 225 G N -0.686 108.184 108.800 0.116 0.000 2.336 225 G HA2 0.353 4.315 3.960 0.004 0.000 0.286 225 G HA3 0.353 4.315 3.960 0.004 0.000 0.286 225 G C -1.930 172.993 174.900 0.040 0.000 1.269 225 G CA -0.989 44.151 45.100 0.067 0.000 0.873 225 G HN -0.112 nan 8.290 nan 0.000 0.494 226 Q N -0.835 118.977 119.800 0.019 0.000 2.345 226 Q HA 0.650 4.993 4.340 0.004 0.000 0.275 226 Q C -1.534 174.463 176.000 -0.005 0.000 1.063 226 Q CA -0.717 55.088 55.803 0.004 0.000 0.819 226 Q CB 2.784 31.518 28.738 -0.006 0.000 1.356 226 Q HN 0.548 nan 8.270 nan 0.000 0.418 227 T N 1.325 115.878 114.554 -0.002 0.000 2.848 227 T HA 0.339 4.692 4.350 0.004 0.000 0.285 227 T C -0.640 174.056 174.700 -0.006 0.000 0.995 227 T CA -0.496 61.600 62.100 -0.006 0.000 0.970 227 T CB 0.995 69.871 68.868 0.012 0.000 0.976 227 T HN 0.593 nan 8.240 nan 0.000 0.441 237 I N 3.640 124.205 120.570 -0.009 0.000 2.331 237 I HA 0.339 4.511 4.170 0.004 0.000 0.292 237 I C -1.949 174.164 176.117 -0.006 0.000 0.998 237 I CA -2.215 59.079 61.300 -0.010 0.000 1.267 237 I CB 1.523 39.517 38.000 -0.010 0.000 1.386 237 I HN 0.046 nan 8.210 nan 0.000 0.476 238 P HA 0.196 nan 4.420 nan 0.000 0.271 238 P C -0.672 176.634 177.300 0.011 0.000 1.220 238 P CA 0.074 63.168 63.100 -0.009 0.000 0.768 238 P CB 0.443 32.126 31.700 -0.030 0.000 0.848 239 I N 2.549 123.147 120.570 0.046 0.000 2.307 239 I HA 0.174 4.346 4.170 0.004 0.000 0.289 239 I C 0.890 177.096 176.117 0.147 0.000 1.021 239 I CA 0.306 61.677 61.300 0.118 0.000 1.224 239 I CB 0.787 38.884 38.000 0.162 0.000 1.376 239 I HN 0.350 nan 8.210 nan 0.000 0.470 240 S N 2.894 118.653 115.700 0.098 0.000 2.893 240 S HA 0.376 4.848 4.470 0.004 0.000 0.258 240 S C 0.186 174.792 174.600 0.009 0.000 1.034 240 S CA -0.322 57.816 58.200 -0.103 0.000 1.167 240 S CB 0.679 63.817 63.200 -0.103 0.000 1.137 240 S HN 0.652 nan 8.310 nan 0.000 0.650 241 G N 1.155 110.103 108.800 0.246 0.000 2.719 241 G HA2 0.705 4.668 3.960 0.004 0.000 0.298 241 G HA3 0.705 4.668 3.960 0.004 0.000 0.298 241 G C -1.405 173.633 174.900 0.230 0.000 1.433 241 G CA -0.726 44.515 45.100 0.235 0.000 1.034 241 G HN 0.356 nan 8.290 nan 0.000 0.517 242 I N 1.203 121.865 120.570 0.153 0.000 2.548 242 I HA 0.664 4.836 4.170 0.004 0.000 0.287 242 I C -0.110 175.983 176.117 -0.040 0.000 1.103 242 I CA -0.807 60.486 61.300 -0.012 0.000 1.049 242 I CB 2.292 40.177 38.000 -0.192 0.000 1.232 242 I HN 0.693 nan 8.210 nan 0.000 0.429 243 A N 3.924 126.718 122.820 -0.043 0.000 2.515 243 A HA 0.833 5.156 4.320 0.004 0.000 0.298 243 A C -0.055 177.502 177.584 -0.046 0.000 1.059 243 A CA -0.603 51.399 52.037 -0.058 0.000 0.698 243 A CB 1.438 20.399 19.000 -0.065 0.000 1.289 243 A HN 0.837 nan 8.150 nan 0.000 0.404 244 G N 1.099 109.866 108.800 -0.055 0.000 2.368 244 G HA2 0.251 4.213 3.960 0.004 0.000 0.233 244 G HA3 0.251 4.213 3.960 0.004 0.000 0.233 244 G C 0.549 175.415 174.900 -0.056 0.000 1.267 244 G CA 0.648 45.714 45.100 -0.057 0.000 0.873 244 G HN 0.920 nan 8.290 nan 0.000 0.539 245 D N 1.462 121.817 120.400 -0.074 0.000 2.116 245 D HA -0.201 4.441 4.640 0.004 0.000 0.193 245 D C 1.879 178.141 176.300 -0.064 0.000 0.998 245 D CA 1.423 55.386 54.000 -0.062 0.000 0.836 245 D CB -0.207 40.553 40.800 -0.067 0.000 0.951 245 D HN 0.387 nan 8.370 nan 0.000 0.449 246 Q N -0.056 119.668 119.800 -0.127 0.000 2.167 246 Q HA -0.077 4.265 4.340 0.004 0.000 0.202 246 Q C 2.251 178.250 176.000 -0.002 0.000 0.970 246 Q CA 1.173 56.923 55.803 -0.089 0.000 0.855 246 Q CB -0.347 28.285 28.738 -0.177 0.000 0.911 246 Q HN 0.502 nan 8.270 nan 0.000 0.438 247 Q N 0.053 119.851 119.800 -0.004 0.000 2.245 247 Q HA 0.072 4.414 4.340 0.004 0.000 0.201 247 Q C 1.928 177.971 176.000 0.073 0.000 0.955 247 Q CA 1.198 57.022 55.803 0.035 0.000 0.870 247 Q CB -0.182 28.559 28.738 0.006 0.000 0.945 247 Q HN 0.394 nan 8.270 nan 0.000 0.461 248 A N 0.536 123.385 122.820 0.048 0.000 1.969 248 A HA -0.065 4.257 4.320 0.004 0.000 0.218 248 A C 2.191 179.843 177.584 0.113 0.000 1.169 248 A CA 1.528 53.617 52.037 0.086 0.000 0.635 248 A CB -0.732 18.291 19.000 0.039 0.000 0.810 248 A HN 0.375 nan 8.150 nan 0.000 0.445 249 A N -0.659 122.205 122.820 0.074 0.000 1.929 249 A HA 0.062 4.384 4.320 0.004 0.000 0.216 249 A C 2.072 179.709 177.584 0.088 0.000 1.176 249 A CA 1.512 53.589 52.037 0.067 0.000 0.628 249 A CB -0.527 18.509 19.000 0.059 0.000 0.816 249 A HN 0.563 nan 8.150 nan 0.000 0.444 250 L N -1.748 119.540 121.223 0.109 0.000 2.046 250 L HA -0.071 4.272 4.340 0.004 0.000 0.208 250 L C 2.138 179.101 176.870 0.156 0.000 1.077 250 L CA 1.913 56.825 54.840 0.119 0.000 0.747 250 L CB -0.691 41.440 42.059 0.120 0.000 0.896 250 L HN 0.408 nan 8.230 nan 0.000 0.432 251 F N 0.046 120.023 119.950 0.045 0.000 2.146 251 F HA 0.023 4.553 4.527 0.004 0.000 0.298 251 F C 2.244 178.110 175.800 0.111 0.000 1.096 251 F CA 1.473 59.517 58.000 0.074 0.000 1.275 251 F CB -0.847 38.200 39.000 0.077 0.000 1.008 251 F HN 0.120 nan 8.300 nan 0.000 0.480 252 G N -0.920 107.940 108.800 0.099 0.000 2.471 252 G HA2 -0.163 3.799 3.960 0.004 0.000 0.219 252 G HA3 -0.163 3.799 3.960 0.004 0.000 0.219 252 G C 1.382 176.291 174.900 0.015 0.000 1.125 252 G CA 0.252 45.335 45.100 -0.028 0.000 0.775 252 G HN 0.312 nan 8.290 nan 0.000 0.548 253 Q N -0.293 119.519 119.800 0.019 0.000 2.444 253 Q HA 0.204 4.547 4.340 0.004 0.000 0.206 253 Q C 1.074 177.065 176.000 -0.016 0.000 0.948 253 Q CA -0.088 55.725 55.803 0.018 0.000 0.946 253 Q CB 0.114 28.874 28.738 0.037 0.000 1.027 253 Q HN 0.571 nan 8.270 nan 0.000 0.513 254 L N -0.486 120.692 121.223 -0.074 0.000 3.843 254 L HA -0.240 4.102 4.340 0.004 0.000 0.411 254 L C -0.401 176.416 176.870 -0.088 0.000 1.205 254 L CA -0.221 54.523 54.840 -0.161 0.000 0.945 254 L CB -2.389 39.578 42.059 -0.153 0.000 1.929 254 L HN 0.211 nan 8.230 nan 0.000 0.934 255 C N 0.767 120.049 119.300 -0.029 0.000 2.615 255 C HA 0.334 4.796 4.460 0.004 0.000 0.503 255 C C 1.864 176.882 174.990 0.048 0.000 1.039 255 C CA 0.111 59.141 59.018 0.019 0.000 1.226 255 C CB -0.994 26.775 27.740 0.047 0.000 1.447 255 C HN 0.500 nan 8.230 nan 0.000 0.572 256 V N -1.296 118.632 119.914 0.024 0.000 3.380 256 V HA 0.344 4.466 4.120 0.004 0.000 0.307 256 V C 0.299 176.427 176.094 0.056 0.000 1.434 256 V CA 0.068 62.407 62.300 0.065 0.000 1.075 256 V CB -0.603 31.243 31.823 0.039 0.000 0.954 256 V HN 0.580 nan 8.190 nan 0.000 0.444 257 K N 1.406 121.830 120.400 0.040 0.000 2.316 257 K HA 0.427 4.749 4.320 0.004 0.000 0.251 257 K C -0.302 176.325 176.600 0.045 0.000 0.934 257 K CA -0.605 55.706 56.287 0.039 0.000 0.802 257 K CB 2.529 35.043 32.500 0.024 0.000 1.171 257 K HN 0.321 nan 8.250 nan 0.000 0.426 258 E N 0.820 121.049 120.200 0.049 0.000 2.966 258 E HA -0.219 4.133 4.350 0.004 0.000 0.254 258 E C 0.575 177.200 176.600 0.042 0.000 0.923 258 E CA 1.618 58.048 56.400 0.050 0.000 0.960 258 E CB -0.017 29.711 29.700 0.046 0.000 0.901 258 E HN 0.866 nan 8.360 nan 0.000 0.525 259 G N 3.752 112.579 108.800 0.044 0.000 2.213 259 G HA2 -0.274 3.688 3.960 0.004 0.000 0.226 259 G HA3 -0.274 3.688 3.960 0.004 0.000 0.226 259 G C 0.304 175.226 174.900 0.037 0.000 0.992 259 G CA 0.162 45.285 45.100 0.038 0.000 0.632 259 G HN 0.518 nan 8.290 nan 0.000 0.511 260 M N 1.473 121.096 119.600 0.039 0.000 2.162 260 M HA 0.586 5.068 4.480 0.004 0.000 0.356 260 M C 0.404 176.730 176.300 0.043 0.000 1.303 260 M CA 0.509 55.831 55.300 0.037 0.000 1.116 260 M CB 1.358 33.977 32.600 0.032 0.000 1.632 260 M HN 0.555 nan 8.290 nan 0.000 0.469 261 A N 3.637 126.481 122.820 0.039 0.000 2.469 261 A HA 0.942 5.264 4.320 0.004 0.000 0.299 261 A C -1.080 176.531 177.584 0.045 0.000 1.098 261 A CA -0.804 51.258 52.037 0.042 0.000 0.737 261 A CB 1.706 20.725 19.000 0.031 0.000 1.312 261 A HN 0.790 nan 8.150 nan 0.000 0.414 262 K N 0.152 120.582 120.400 0.050 0.000 2.533 262 K HA 0.696 5.018 4.320 0.004 0.000 0.272 262 K C -1.320 175.307 176.600 0.044 0.000 0.985 262 K CA -0.661 55.659 56.287 0.056 0.000 0.876 262 K CB 1.315 33.855 32.500 0.067 0.000 1.452 262 K HN 0.431 nan 8.250 nan 0.000 0.439 263 N N -0.096 118.629 118.700 0.042 0.000 2.346 263 N HA 0.438 5.180 4.740 0.004 0.000 0.289 263 N C -1.625 173.877 175.510 -0.012 0.000 1.027 263 N CA -0.380 52.642 53.050 -0.047 0.000 0.864 263 N CB 2.122 40.514 38.487 -0.160 0.000 1.370 263 N HN 0.678 nan 8.380 nan 0.000 0.481 264 T N 3.348 117.893 114.554 -0.015 0.000 2.767 264 T HA 0.332 4.684 4.350 0.004 0.000 0.284 264 T C -0.824 173.883 174.700 0.012 0.000 0.973 264 T CA -0.083 62.076 62.100 0.098 0.000 0.996 264 T CB 0.168 69.124 68.868 0.147 0.000 0.927 264 T HN 0.251 nan 8.240 nan 0.000 0.456 265 Y N 2.057 122.425 120.300 0.114 0.000 2.434 265 Y HA 0.599 5.152 4.550 0.004 0.000 0.341 265 Y C 0.882 176.864 175.900 0.137 0.000 0.965 265 Y CA -0.467 57.697 58.100 0.107 0.000 1.205 265 Y CB 1.111 39.611 38.460 0.067 0.000 1.121 265 Y HN 0.879 nan 8.280 nan 0.000 0.507 266 G N 0.564 109.536 108.800 0.286 0.000 3.340 266 G HA2 0.123 4.085 3.960 0.004 0.000 0.176 266 G HA3 0.123 4.085 3.960 0.004 0.000 0.176 266 G C 0.756 175.821 174.900 0.275 0.000 1.103 266 G CA -0.178 45.085 45.100 0.272 0.000 0.779 266 G HN 0.330 nan 8.290 nan 0.000 0.673 267 T N 0.547 115.294 114.554 0.322 0.000 2.652 267 T HA 0.113 4.465 4.350 0.004 0.000 0.267 267 T C 1.314 176.230 174.700 0.360 0.000 1.039 267 T CA 1.660 63.965 62.100 0.342 0.000 1.153 267 T CB -0.536 68.600 68.868 0.448 0.000 0.863 267 T HN 0.682 nan 8.240 nan 0.000 0.428 268 G N -1.181 107.888 108.800 0.449 0.000 2.887 268 G HA2 0.495 4.457 3.960 0.004 0.000 0.277 268 G HA3 0.495 4.457 3.960 0.004 0.000 0.277 268 G C -1.190 173.707 174.900 -0.005 0.000 1.346 268 G CA -0.552 44.662 45.100 0.190 0.000 1.058 268 G HN 0.411 nan 8.290 nan 0.000 0.535 269 C N -0.528 118.538 119.300 -0.389 0.000 2.417 269 C HA 0.748 5.210 4.460 0.004 0.000 0.324 269 C C -1.312 173.227 174.990 -0.752 0.000 1.240 269 C CA -0.518 58.244 59.018 -0.428 0.000 1.632 269 C CB -0.258 27.249 27.740 -0.389 0.000 2.241 269 C HN 0.449 nan 8.230 nan 0.000 0.499 270 F N 3.760 123.634 119.950 -0.125 0.000 2.659 270 F HA 0.460 4.990 4.527 0.004 0.000 0.342 270 F C 0.074 175.832 175.800 -0.070 0.000 1.168 270 F CA -0.413 57.548 58.000 -0.063 0.000 1.003 270 F CB 1.078 40.057 39.000 -0.034 0.000 1.267 270 F HN 0.404 nan 8.300 nan 0.000 0.463 271 M N 5.089 124.722 119.600 0.055 0.000 2.180 271 M HA 0.716 5.198 4.480 0.004 0.000 0.350 271 M C -1.911 174.442 176.300 0.088 0.000 1.125 271 M CA -0.487 54.832 55.300 0.033 0.000 1.031 271 M CB 0.888 33.473 32.600 -0.025 0.000 1.623 271 M HN 0.583 nan 8.290 nan 0.000 0.451 272 L N 5.534 126.807 121.223 0.084 0.000 2.388 272 L HA 0.674 5.017 4.340 0.004 0.000 0.264 272 L C -0.925 175.988 176.870 0.073 0.000 0.998 272 L CA -0.279 54.617 54.840 0.092 0.000 0.817 272 L CB 2.292 44.413 42.059 0.103 0.000 1.338 272 L HN 0.831 nan 8.230 nan 0.000 0.414 273 M N 3.319 122.964 119.600 0.074 0.000 2.213 273 M HA 0.428 4.910 4.480 0.004 0.000 0.286 273 M C -1.267 175.078 176.300 0.075 0.000 1.008 273 M CA -0.470 54.869 55.300 0.065 0.000 0.937 273 M CB 1.540 34.171 32.600 0.051 0.000 1.600 273 M HN 0.687 nan 8.290 nan 0.000 0.450 274 N N 2.812 121.557 118.700 0.075 0.000 2.492 274 N HA 0.073 4.815 4.740 0.004 0.000 0.262 274 N C -0.145 175.414 175.510 0.081 0.000 1.202 274 N CA 0.961 54.061 53.050 0.084 0.000 0.926 274 N CB 1.088 39.624 38.487 0.082 0.000 1.078 274 N HN 0.820 nan 8.380 nan 0.000 0.454 275 T N 0.585 115.199 114.554 0.100 0.000 3.296 275 T HA 0.368 4.720 4.350 0.004 0.000 0.285 275 T C 1.004 175.770 174.700 0.110 0.000 1.014 275 T CA 0.230 62.388 62.100 0.096 0.000 0.920 275 T CB -0.431 68.495 68.868 0.096 0.000 1.143 275 T HN 0.718 nan 8.240 nan 0.000 0.522 276 G N 2.901 111.763 108.800 0.102 0.000 2.634 276 G HA2 -0.332 3.631 3.960 0.004 0.000 0.309 276 G HA3 -0.332 3.631 3.960 0.004 0.000 0.309 276 G C 0.457 175.447 174.900 0.150 0.000 1.265 276 G CA 0.551 45.712 45.100 0.100 0.000 0.998 276 G HN 0.579 nan 8.290 nan 0.000 0.551 277 E N 0.672 120.958 120.200 0.142 0.000 2.463 277 E HA 0.164 4.516 4.350 0.004 0.000 0.193 277 E C 0.902 177.651 176.600 0.248 0.000 1.041 277 E CA -0.003 56.519 56.400 0.202 0.000 0.879 277 E CB 0.459 30.229 29.700 0.117 0.000 0.997 277 E HN 0.367 nan 8.360 nan 0.000 0.478 278 K N 1.699 122.194 120.400 0.158 0.000 2.185 278 K HA 0.461 4.784 4.320 0.004 0.000 0.269 278 K C -0.916 175.620 176.600 -0.107 0.000 0.987 278 K CA -0.431 55.861 56.287 0.009 0.000 0.865 278 K CB 1.404 33.904 32.500 0.000 0.000 1.090 278 K HN -0.056 nan 8.250 nan 0.000 0.450 279 A N 3.751 126.303 122.820 -0.446 0.000 2.362 279 A HA 0.332 4.654 4.320 0.004 0.000 0.276 279 A C -0.495 176.993 177.584 -0.159 0.000 1.153 279 A CA -0.585 51.167 52.037 -0.475 0.000 0.813 279 A CB 0.557 19.123 19.000 -0.722 0.000 1.081 279 A HN 0.456 nan 8.150 nan 0.000 0.507 280 V N 4.028 123.902 119.914 -0.067 0.000 2.383 280 V HA 0.207 4.329 4.120 0.004 0.000 0.275 280 V C 0.572 176.655 176.094 -0.018 0.000 1.036 280 V CA -0.587 61.697 62.300 -0.028 0.000 0.889 280 V CB 1.098 32.923 31.823 0.003 0.000 0.985 280 V HN 0.945 nan 8.190 nan 0.000 0.459 281 K N 3.404 123.791 120.400 -0.022 0.000 2.368 281 K HA 0.245 4.567 4.320 0.004 0.000 0.282 281 K C 0.284 176.882 176.600 -0.002 0.000 1.035 281 K CA 0.023 56.301 56.287 -0.015 0.000 0.973 281 K CB 0.711 33.195 32.500 -0.027 0.000 0.957 281 K HN 0.690 nan 8.250 nan 0.000 0.474 282 S N 3.266 118.969 115.700 0.006 0.000 2.523 282 S HA 0.096 4.568 4.470 0.004 0.000 0.275 282 S C 0.013 174.625 174.600 0.019 0.000 1.281 282 S CA -0.397 57.816 58.200 0.022 0.000 1.050 282 S CB 0.702 63.928 63.200 0.043 0.000 0.937 282 S HN 0.741 nan 8.310 nan 0.000 0.492 283 E N 2.993 123.208 120.200 0.025 0.000 2.548 283 E HA 0.239 4.591 4.350 0.004 0.000 0.206 283 E C 0.004 176.627 176.600 0.038 0.000 1.005 283 E CA -0.126 56.290 56.400 0.027 0.000 0.951 283 E CB 0.368 30.080 29.700 0.020 0.000 1.035 283 E HN 0.527 nan 8.360 nan 0.000 0.470 284 N N 0.002 118.731 118.700 0.048 0.000 2.240 284 N HA 0.092 4.835 4.740 0.004 0.000 0.240 284 N C 0.393 175.946 175.510 0.072 0.000 1.277 284 N CA 0.476 53.556 53.050 0.049 0.000 0.873 284 N CB 1.834 40.342 38.487 0.034 0.000 1.222 284 N HN 0.224 nan 8.380 nan 0.000 0.507 285 G N 1.207 110.078 108.800 0.119 0.000 2.132 285 G HA2 -0.221 3.741 3.960 0.004 0.000 0.228 285 G HA3 -0.221 3.741 3.960 0.004 0.000 0.228 285 G C -0.052 175.069 174.900 0.369 0.000 1.000 285 G CA 0.022 45.269 45.100 0.244 0.000 0.693 285 G HN 0.200 nan 8.290 nan 0.000 0.515 286 L N -0.755 120.606 121.223 0.228 0.000 2.347 286 L HA 0.780 5.122 4.340 0.004 0.000 0.268 286 L C 0.887 177.886 176.870 0.215 0.000 1.019 286 L CA -1.322 53.669 54.840 0.252 0.000 0.806 286 L CB 1.122 43.272 42.059 0.152 0.000 1.339 286 L HN 0.013 nan 8.230 nan 0.000 0.463 287 L N -0.220 121.143 121.223 0.234 0.000 2.331 287 L HA 0.493 4.835 4.340 0.004 0.000 0.275 287 L C -0.452 176.481 176.870 0.106 0.000 1.022 287 L CA -0.424 54.511 54.840 0.160 0.000 0.812 287 L CB 1.819 44.037 42.059 0.264 0.000 1.257 287 L HN 0.514 nan 8.230 nan 0.000 0.435 288 T N 0.540 115.122 114.554 0.046 0.000 2.794 288 T HA 0.528 4.880 4.350 0.004 0.000 0.280 288 T C -0.242 174.491 174.700 0.056 0.000 0.987 288 T CA -0.368 61.763 62.100 0.051 0.000 0.993 288 T CB 1.751 70.623 68.868 0.007 0.000 0.939 288 T HN 0.636 nan 8.240 nan 0.000 0.449 289 T N 2.059 116.679 114.554 0.110 0.000 2.843 289 T HA 0.627 4.980 4.350 0.004 0.000 0.302 289 T C -0.942 173.826 174.700 0.113 0.000 1.232 289 T CA -0.668 61.491 62.100 0.098 0.000 1.009 289 T CB 0.822 69.740 68.868 0.083 0.000 1.254 289 T HN 0.462 nan 8.240 nan 0.000 0.504 290 I N 2.562 123.149 120.570 0.028 0.000 2.519 290 I HA 0.611 4.784 4.170 0.004 0.000 0.287 290 I C 0.627 176.695 176.117 -0.082 0.000 1.047 290 I CA -0.272 60.956 61.300 -0.121 0.000 1.381 290 I CB 1.225 39.135 38.000 -0.150 0.000 1.417 290 I HN 0.766 nan 8.210 nan 0.000 0.540 291 A N 5.047 127.790 122.820 -0.128 0.000 2.539 291 A HA 0.763 5.085 4.320 0.004 0.000 0.272 291 A C -1.466 176.077 177.584 -0.067 0.000 1.286 291 A CA -0.445 51.563 52.037 -0.048 0.000 0.792 291 A CB 1.278 20.291 19.000 0.022 0.000 1.355 291 A HN 0.691 nan 8.150 nan 0.000 0.472 292 C N 0.205 119.507 119.300 0.003 0.000 2.345 292 C HA 0.731 5.193 4.460 0.004 0.000 0.323 292 C C 1.106 176.187 174.990 0.153 0.000 1.276 292 C CA -0.282 58.729 59.018 -0.011 0.000 1.543 292 C CB 0.312 27.906 27.740 -0.244 0.000 2.211 292 C HN 1.080 nan 8.230 nan 0.000 0.493 293 G N 3.035 111.897 108.800 0.104 0.000 2.535 293 G HA2 0.418 4.381 3.960 0.004 0.000 0.282 293 G HA3 0.418 4.381 3.960 0.004 0.000 0.282 293 G C -1.911 173.149 174.900 0.267 0.000 1.350 293 G CA -0.632 44.560 45.100 0.152 0.000 1.039 293 G HN 0.448 nan 8.290 nan 0.000 0.509 294 P HA 0.061 nan 4.420 nan 0.000 0.229 294 P C 1.352 178.789 177.300 0.229 0.000 1.160 294 P CA 1.418 64.630 63.100 0.188 0.000 0.777 294 P CB 0.364 32.112 31.700 0.081 0.000 0.814 295 T N -5.932 108.733 114.554 0.185 0.000 3.228 295 T HA 0.485 4.837 4.350 0.004 0.000 0.278 295 T C 1.190 175.968 174.700 0.129 0.000 1.014 295 T CA 0.108 62.304 62.100 0.161 0.000 0.904 295 T CB -0.513 68.415 68.868 0.100 0.000 1.110 295 T HN 0.159 nan 8.240 nan 0.000 0.541 296 G N 2.260 111.130 108.800 0.117 0.000 2.136 296 G HA2 -0.229 3.733 3.960 0.004 0.000 0.242 296 G HA3 -0.229 3.733 3.960 0.004 0.000 0.242 296 G C -0.119 174.776 174.900 -0.008 0.000 0.989 296 G CA 0.102 45.180 45.100 -0.037 0.000 0.682 296 G HN 0.953 nan 8.290 nan 0.000 0.522 297 E N 0.477 120.690 120.200 0.021 0.000 2.345 297 E HA 0.492 4.845 4.350 0.004 0.000 0.259 297 E C 0.462 177.035 176.600 -0.045 0.000 1.117 297 E CA -0.720 55.682 56.400 0.003 0.000 0.913 297 E CB 1.258 30.965 29.700 0.011 0.000 1.057 297 E HN 0.359 nan 8.360 nan 0.000 0.432 298 V N 2.595 122.445 119.914 -0.106 0.000 2.557 298 V HA -0.018 4.104 4.120 0.004 0.000 0.301 298 V C 0.601 176.552 176.094 -0.238 0.000 1.026 298 V CA 0.591 62.747 62.300 -0.240 0.000 1.137 298 V CB -0.866 30.715 31.823 -0.404 0.000 0.917 298 V HN 0.607 nan 8.190 nan 0.000 0.484 299 N N 2.544 121.072 118.700 -0.287 0.000 2.701 299 N HA 0.610 5.352 4.740 0.004 0.000 0.290 299 N C -1.641 173.596 175.510 -0.455 0.000 1.338 299 N CA -0.733 52.191 53.050 -0.209 0.000 0.799 299 N CB 2.251 40.720 38.487 -0.030 0.000 1.491 299 N HN 0.481 nan 8.380 nan 0.000 0.540 300 Y N 0.046 120.351 120.300 0.008 0.000 2.598 300 Y HA 0.723 5.276 4.550 0.004 0.000 0.340 300 Y C -0.097 175.817 175.900 0.023 0.000 1.038 300 Y CA -0.590 57.511 58.100 0.002 0.000 1.100 300 Y CB 1.949 40.401 38.460 -0.012 0.000 1.281 300 Y HN 0.512 nan 8.280 nan 0.000 0.488 301 A N 1.177 124.114 122.820 0.195 0.000 2.556 301 A HA 0.801 5.124 4.320 0.004 0.000 0.294 301 A C -1.979 175.680 177.584 0.126 0.000 1.091 301 A CA -0.767 51.351 52.037 0.135 0.000 0.704 301 A CB 1.260 20.321 19.000 0.103 0.000 1.300 301 A HN 0.688 nan 8.150 nan 0.000 0.406 302 L N 0.887 122.173 121.223 0.105 0.000 2.322 302 L HA 0.671 5.013 4.340 0.004 0.000 0.279 302 L C 0.150 177.090 176.870 0.116 0.000 1.036 302 L CA -0.236 54.664 54.840 0.101 0.000 0.807 302 L CB 1.669 43.775 42.059 0.079 0.000 1.226 302 L HN 0.885 nan 8.230 nan 0.000 0.433 303 E N 1.288 121.576 120.200 0.146 0.000 2.308 303 E HA 0.566 4.918 4.350 0.004 0.000 0.275 303 E C -1.157 175.570 176.600 0.212 0.000 0.890 303 E CA -0.716 55.793 56.400 0.182 0.000 0.754 303 E CB 2.292 32.131 29.700 0.232 0.000 1.207 303 E HN 0.672 nan 8.360 nan 0.000 0.426 304 G N 1.725 110.624 108.800 0.164 0.000 2.487 304 G HA2 0.633 4.596 3.960 0.004 0.000 0.314 304 G HA3 0.633 4.596 3.960 0.004 0.000 0.314 304 G C -1.090 173.851 174.900 0.069 0.000 1.267 304 G CA -0.391 44.776 45.100 0.112 0.000 0.937 304 G HN 0.459 nan 8.290 nan 0.000 0.481 305 A N 2.353 125.222 122.820 0.082 0.000 2.287 305 A HA 0.678 5.000 4.320 0.004 0.000 0.317 305 A C -0.528 176.813 177.584 -0.406 0.000 1.220 305 A CA -0.519 51.481 52.037 -0.061 0.000 0.835 305 A CB 1.431 20.710 19.000 0.466 0.000 1.180 305 A HN 0.795 nan 8.150 nan 0.000 0.500 306 V N 4.560 124.140 119.914 -0.556 0.000 2.334 306 V HA 0.215 4.337 4.120 0.004 0.000 0.281 306 V C 0.526 176.472 176.094 -0.246 0.000 1.016 306 V CA -0.292 61.742 62.300 -0.442 0.000 0.832 306 V CB 0.449 32.071 31.823 -0.335 0.000 0.999 306 V HN 0.888 nan 8.190 nan 0.000 0.439 307 F N 2.931 122.760 119.950 -0.202 0.000 2.095 307 F HA 0.059 4.589 4.527 0.004 0.000 0.298 307 F C 1.210 177.064 175.800 0.090 0.000 1.104 307 F CA 1.219 59.206 58.000 -0.020 0.000 1.232 307 F CB -0.097 38.882 39.000 -0.035 0.000 0.987 307 F HN 0.281 nan 8.300 nan 0.000 0.475 308 M N -1.130 118.619 119.600 0.247 0.000 2.142 308 M HA 0.514 4.997 4.480 0.004 0.000 0.299 308 M C 0.205 176.616 176.300 0.185 0.000 0.960 308 M CA -0.186 55.253 55.300 0.232 0.000 0.920 308 M CB 1.920 34.681 32.600 0.269 0.000 1.541 308 M HN 0.030 nan 8.290 nan 0.000 0.429 309 A N 2.725 125.654 122.820 0.183 0.000 1.857 309 A HA 0.583 4.905 4.320 0.004 0.000 0.192 309 A C 1.593 179.294 177.584 0.195 0.000 2.203 309 A CA 0.770 52.913 52.037 0.177 0.000 1.377 309 A CB -1.019 18.072 19.000 0.151 0.000 0.976 309 A HN 0.830 nan 8.150 nan 0.000 0.594 310 G N 0.127 109.047 108.800 0.199 0.000 2.432 310 G HA2 0.067 4.029 3.960 0.004 0.000 0.219 310 G HA3 0.067 4.029 3.960 0.004 0.000 0.219 310 G C 1.560 176.556 174.900 0.160 0.000 1.135 310 G CA 1.658 46.864 45.100 0.178 0.000 0.767 310 G HN 1.002 nan 8.290 nan 0.000 0.550 311 A N 0.673 123.591 122.820 0.164 0.000 2.024 311 A HA -0.007 4.316 4.320 0.004 0.000 0.220 311 A C 2.637 180.276 177.584 0.091 0.000 1.164 311 A CA 2.192 54.298 52.037 0.116 0.000 0.643 311 A CB -0.420 18.644 19.000 0.107 0.000 0.806 311 A HN 0.311 nan 8.150 nan 0.000 0.451 312 S N -0.448 115.342 115.700 0.151 0.000 2.406 312 S HA -0.006 4.466 4.470 0.004 0.000 0.228 312 S C 1.684 176.433 174.600 0.248 0.000 1.020 312 S CA 0.981 59.307 58.200 0.210 0.000 0.965 312 S CB -0.197 63.186 63.200 0.304 0.000 0.798 312 S HN 0.527 nan 8.310 nan 0.000 0.488 313 I N 1.573 122.256 120.570 0.188 0.000 2.480 313 I HA -0.058 4.115 4.170 0.004 0.000 0.251 313 I C 2.528 178.711 176.117 0.111 0.000 1.124 313 I CA 0.932 62.323 61.300 0.152 0.000 1.444 313 I CB -1.416 36.662 38.000 0.131 0.000 1.098 313 I HN 0.352 nan 8.210 nan 0.000 0.428 314 Q N 0.169 120.032 119.800 0.104 0.000 2.133 314 Q HA -0.283 4.059 4.340 0.004 0.000 0.208 314 Q C 2.274 178.308 176.000 0.056 0.000 0.991 314 Q CA 2.468 58.312 55.803 0.068 0.000 0.867 314 Q CB -0.260 28.519 28.738 0.069 0.000 0.911 314 Q HN 0.553 nan 8.270 nan 0.000 0.417 315 W N 0.441 121.660 121.300 -0.136 0.000 2.408 315 W HA -0.091 4.571 4.660 0.003 0.000 0.311 315 W C 1.625 178.068 176.519 -0.127 0.000 1.190 315 W CA 1.076 58.292 57.345 -0.215 0.000 1.321 315 W CB -0.482 28.728 29.460 -0.417 0.000 1.143 315 W HN 0.114 nan 8.180 nan 0.000 0.501 316 L N 0.631 121.853 121.223 -0.002 0.000 2.137 316 L HA -0.272 4.070 4.340 0.004 0.000 0.213 316 L C 2.725 179.429 176.870 -0.276 0.000 1.085 316 L CA 2.025 56.751 54.840 -0.190 0.000 0.760 316 L CB -0.687 41.386 42.059 0.023 0.000 0.893 316 L HN 0.126 nan 8.230 nan 0.000 0.434 317 R N -0.470 119.927 120.500 -0.172 0.000 2.074 317 R HA -0.075 4.267 4.340 0.004 0.000 0.218 317 R C 1.546 177.745 176.300 -0.168 0.000 1.137 317 R CA 1.192 57.217 56.100 -0.125 0.000 0.998 317 R CB 0.111 30.388 30.300 -0.039 0.000 0.895 317 R HN 0.192 nan 8.270 nan 0.000 0.442 318 D N 0.019 120.314 120.400 -0.174 0.000 2.333 318 D HA -0.022 4.620 4.640 0.004 0.000 0.208 318 D C 1.203 177.370 176.300 -0.223 0.000 0.984 318 D CA 0.729 54.639 54.000 -0.149 0.000 0.873 318 D CB 0.484 41.234 40.800 -0.083 0.000 0.935 318 D HN 0.273 nan 8.370 nan 0.000 0.521 319 E N -0.668 119.286 120.200 -0.409 0.000 2.357 319 E HA 0.126 4.478 4.350 0.004 0.000 0.202 319 E C 1.734 177.986 176.600 -0.581 0.000 0.855 319 E CA 0.054 56.168 56.400 -0.478 0.000 1.048 319 E CB 0.049 29.388 29.700 -0.602 0.000 1.037 319 E HN 0.060 nan 8.360 nan 0.000 0.499 320 M N 0.766 119.805 119.600 -0.934 0.000 2.419 320 M HA 0.045 4.527 4.480 0.004 0.000 0.264 320 M C 0.239 176.277 176.300 -0.437 0.000 1.082 320 M CA 0.768 55.593 55.300 -0.791 0.000 1.119 320 M CB -0.271 31.713 32.600 -1.025 0.000 1.398 320 M HN -0.062 nan 8.290 nan 0.000 0.453 321 K N -1.032 119.143 120.400 -0.375 0.000 3.500 321 K HA -0.157 4.165 4.320 0.004 0.000 0.313 321 K C 0.929 177.400 176.600 -0.215 0.000 1.338 321 K CA 0.527 56.669 56.287 -0.241 0.000 0.963 321 K CB -2.464 29.918 32.500 -0.196 0.000 1.267 321 K HN 0.356 nan 8.250 nan 0.000 0.448 322 L N 0.151 121.226 121.223 -0.247 0.000 2.362 322 L HA 0.009 4.351 4.340 0.004 0.000 0.219 322 L C 1.464 178.177 176.870 -0.262 0.000 1.134 322 L CA 1.412 56.109 54.840 -0.239 0.000 0.807 322 L CB -0.401 41.530 42.059 -0.213 0.000 0.927 322 L HN 0.360 nan 8.230 nan 0.000 0.447 329 S N 0.882 116.643 115.700 0.101 0.000 2.365 329 S HA -0.331 4.141 4.470 0.004 0.000 0.225 329 S C 1.779 176.410 174.600 0.052 0.000 1.039 329 S CA 2.001 60.280 58.200 0.133 0.000 1.033 329 S CB 0.002 63.266 63.200 0.107 0.000 0.887 329 S HN 0.373 nan 8.310 nan 0.000 0.447 330 E N -1.335 118.878 120.200 0.023 0.000 2.208 330 E HA -0.134 4.218 4.350 0.004 0.000 0.193 330 E C 1.873 178.448 176.600 -0.043 0.000 0.988 330 E CA 0.840 57.226 56.400 -0.024 0.000 0.828 330 E CB -0.318 29.407 29.700 0.042 0.000 0.763 330 E HN 0.754 nan 8.360 nan 0.000 0.478 331 Y N 0.708 120.894 120.300 -0.190 0.000 2.070 331 Y HA -0.240 4.312 4.550 0.003 0.000 0.279 331 Y C 1.694 177.446 175.900 -0.247 0.000 1.134 331 Y CA 1.863 59.795 58.100 -0.279 0.000 1.113 331 Y CB -0.980 37.197 38.460 -0.472 0.000 0.981 331 Y HN 0.042 nan 8.280 nan 0.000 0.487 332 F N 0.111 119.863 119.950 -0.330 0.000 2.161 332 F HA -0.209 4.320 4.527 0.003 0.000 0.300 332 F C 2.617 178.187 175.800 -0.383 0.000 1.089 332 F CA 0.886 58.620 58.000 -0.444 0.000 1.282 332 F CB -0.628 38.222 39.000 -0.250 0.000 1.010 332 F HN 0.199 nan 8.300 nan 0.000 0.485 333 A N -0.029 122.697 122.820 -0.158 0.000 1.933 333 A HA -0.200 4.122 4.320 0.004 0.000 0.218 333 A C 2.147 179.472 177.584 -0.431 0.000 1.175 333 A CA 2.144 53.972 52.037 -0.348 0.000 0.628 333 A CB -1.211 17.470 19.000 -0.532 0.000 0.814 333 A HN 0.417 nan 8.150 nan 0.000 0.444 334 T N -4.090 110.256 114.554 -0.345 0.000 3.065 334 T HA 0.123 4.475 4.350 0.004 0.000 0.252 334 T C 1.574 176.156 174.700 -0.196 0.000 1.099 334 T CA 0.522 62.469 62.100 -0.255 0.000 1.063 334 T CB 0.052 68.843 68.868 -0.128 0.000 0.948 334 T HN 0.156 nan 8.240 nan 0.000 0.506 335 K N 1.764 122.004 120.400 -0.267 0.000 2.360 335 K HA 0.079 4.401 4.320 0.004 0.000 0.201 335 K C 1.150 177.636 176.600 -0.189 0.000 1.046 335 K CA 0.468 56.604 56.287 -0.251 0.000 0.945 335 K CB -0.435 31.870 32.500 -0.325 0.000 0.750 335 K HN 0.624 nan 8.250 nan 0.000 0.464 336 V N -2.485 117.300 119.914 -0.215 0.000 3.096 336 V HA 0.339 4.462 4.120 0.004 0.000 0.319 336 V C 0.732 176.770 176.094 -0.094 0.000 1.103 336 V CA -0.835 61.348 62.300 -0.196 0.000 1.016 336 V CB 1.959 33.539 31.823 -0.406 0.000 1.090 336 V HN -0.170 nan 8.190 nan 0.000 0.449 337 Q N 1.004 120.798 119.800 -0.010 0.000 2.280 337 Q HA 0.274 4.616 4.340 0.004 0.000 0.228 337 Q C -0.223 175.822 176.000 0.074 0.000 0.857 337 Q CA 0.550 56.373 55.803 0.035 0.000 0.939 337 Q CB 0.679 29.442 28.738 0.041 0.000 1.114 337 Q HN 1.066 nan 8.270 nan 0.000 0.514 338 N N -2.031 116.731 118.700 0.105 0.000 3.449 338 N HA 0.081 4.824 4.740 0.004 0.000 0.312 338 N C 0.329 175.945 175.510 0.177 0.000 1.582 338 N CA 0.003 53.126 53.050 0.121 0.000 0.850 338 N CB -0.176 38.372 38.487 0.102 0.000 1.822 338 N HN -0.184 nan 8.380 nan 0.000 0.577 339 T N -3.693 110.934 114.554 0.122 0.000 3.081 339 T HA 0.167 4.519 4.350 0.004 0.000 0.255 339 T C 0.465 175.152 174.700 -0.021 0.000 1.113 339 T CA 0.582 62.756 62.100 0.123 0.000 1.082 339 T CB -0.813 68.047 68.868 -0.014 0.000 0.939 339 T HN 0.839 nan 8.240 nan 0.000 0.506 340 N N 0.611 119.262 118.700 -0.081 0.000 2.776 340 N HA -0.229 4.513 4.740 0.004 0.000 0.249 340 N C 0.920 176.340 175.510 -0.151 0.000 1.111 340 N CA 0.284 53.193 53.050 -0.235 0.000 0.711 340 N CB -1.420 36.609 38.487 -0.764 0.000 1.065 340 N HN 0.880 nan 8.380 nan 0.000 0.556 341 G N -1.791 106.959 108.800 -0.082 0.000 2.176 341 G HA2 -0.291 3.671 3.960 0.004 0.000 0.253 341 G HA3 -0.291 3.671 3.960 0.004 0.000 0.253 341 G C 0.122 174.969 174.900 -0.089 0.000 0.979 341 G CA 0.245 45.315 45.100 -0.049 0.000 0.641 341 G HN 0.485 nan 8.290 nan 0.000 0.530 342 V N 0.603 120.454 119.914 -0.105 0.000 2.637 342 V HA 0.521 4.643 4.120 0.004 0.000 0.296 342 V C 0.167 176.187 176.094 -0.124 0.000 1.046 342 V CA 0.015 62.297 62.300 -0.031 0.000 1.066 342 V CB 0.753 32.586 31.823 0.016 0.000 0.968 342 V HN 0.243 nan 8.190 nan 0.000 0.483 343 Y N 2.368 122.776 120.300 0.180 0.000 2.425 343 Y HA 0.633 5.186 4.550 0.004 0.000 0.344 343 Y C -0.141 175.897 175.900 0.229 0.000 0.969 343 Y CA -0.812 57.428 58.100 0.232 0.000 1.052 343 Y CB 2.256 40.830 38.460 0.189 0.000 1.215 343 Y HN 0.321 nan 8.280 nan 0.000 0.451 344 V N 4.277 124.443 119.914 0.419 0.000 2.444 344 V HA 0.412 4.535 4.120 0.004 0.000 0.294 344 V C -0.828 175.456 176.094 0.316 0.000 1.022 344 V CA -0.925 61.538 62.300 0.271 0.000 0.850 344 V CB 1.630 33.591 31.823 0.230 0.000 0.992 344 V HN 0.518 nan 8.190 nan 0.000 0.426 345 V N 7.735 127.704 119.914 0.093 0.000 2.294 345 V HA 0.323 4.445 4.120 0.004 0.000 0.272 345 V C -1.859 174.112 176.094 -0.206 0.000 1.027 345 V CA -1.449 60.836 62.300 -0.025 0.000 0.823 345 V CB 1.662 33.351 31.823 -0.223 0.000 1.030 345 V HN 0.768 nan 8.190 nan 0.000 0.457 346 P HA 0.209 nan 4.420 nan 0.000 0.220 346 P C 0.424 177.523 177.300 -0.336 0.000 1.778 346 P CA -0.067 62.839 63.100 -0.324 0.000 0.912 346 P CB 0.454 32.248 31.700 0.157 0.000 1.861 347 A N -0.239 122.302 122.820 -0.464 0.000 2.648 347 A HA 0.201 4.523 4.320 0.004 0.000 0.269 347 A C 1.115 178.566 177.584 -0.221 0.000 1.392 347 A CA -0.482 51.410 52.037 -0.241 0.000 1.019 347 A CB -1.501 17.371 19.000 -0.213 0.000 1.009 347 A HN 0.117 nan 8.150 nan 0.000 0.565 348 F N 0.408 120.279 119.950 -0.133 0.000 2.192 348 F HA -0.177 4.353 4.527 0.004 0.000 0.301 348 F C 2.310 178.046 175.800 -0.106 0.000 1.079 348 F CA 1.956 59.837 58.000 -0.197 0.000 1.303 348 F CB -0.088 38.727 39.000 -0.308 0.000 1.024 348 F HN 0.424 nan 8.300 nan 0.000 0.494 349 T N -2.148 112.487 114.554 0.134 0.000 3.415 349 T HA 0.627 4.979 4.350 0.004 0.000 0.282 349 T C 0.360 175.153 174.700 0.154 0.000 1.007 349 T CA -0.042 62.113 62.100 0.091 0.000 0.958 349 T CB -0.064 68.807 68.868 0.004 0.000 1.171 349 T HN 0.572 nan 8.240 nan 0.000 0.500 350 G N 1.417 110.296 108.800 0.130 0.000 2.685 350 G HA2 -0.029 3.934 3.960 0.004 0.000 0.387 350 G HA3 -0.029 3.934 3.960 0.004 0.000 0.387 350 G C -1.073 173.889 174.900 0.104 0.000 1.324 350 G CA -0.777 44.405 45.100 0.137 0.000 0.878 350 G HN 0.668 nan 8.290 nan 0.000 0.527 351 L N 1.226 122.439 121.223 -0.018 0.000 2.307 351 L HA 0.674 5.017 4.340 0.004 0.000 0.284 351 L C 1.463 177.950 176.870 -0.639 0.000 1.023 351 L CA -0.194 54.499 54.840 -0.245 0.000 0.810 351 L CB 1.463 43.436 42.059 -0.142 0.000 1.231 351 L HN 1.061 nan 8.230 nan 0.000 0.423 352 G N 1.487 109.435 108.800 -1.419 0.000 2.546 352 G HA2 0.508 4.471 3.960 0.004 0.000 0.239 352 G HA3 0.508 4.471 3.960 0.004 0.000 0.239 352 G C -0.084 173.842 174.900 -1.624 0.000 1.476 352 G CA -0.179 43.630 45.100 -2.152 0.000 1.064 352 G HN 0.751 nan 8.290 nan 0.000 0.561 353 A N 0.484 122.354 122.820 -1.582 0.000 2.540 353 A HA 0.438 4.761 4.320 0.004 0.000 0.239 353 A C -1.075 176.166 177.584 -0.572 0.000 1.061 353 A CA -0.438 51.091 52.037 -0.846 0.000 0.758 353 A CB 0.339 19.213 19.000 -0.211 0.000 0.991 353 A HN 0.404 nan 8.150 nan 0.000 0.502 354 P HA 0.062 nan 4.420 nan 0.000 0.261 354 P C 0.113 177.214 177.300 -0.331 0.000 1.268 354 P CA 0.687 63.542 63.100 -0.408 0.000 0.833 354 P CB 0.076 31.541 31.700 -0.393 0.000 1.231 355 Y N -1.664 118.521 120.300 -0.192 0.000 2.262 355 Y HA 0.117 4.669 4.550 0.004 0.000 0.295 355 Y C 0.713 176.678 175.900 0.108 0.000 1.121 355 Y CA 0.063 58.133 58.100 -0.050 0.000 1.144 355 Y CB -1.155 37.230 38.460 -0.126 0.000 1.043 355 Y HN -0.155 nan 8.280 nan 0.000 0.528 356 W N 1.698 123.080 121.300 0.137 0.000 6.199 356 W HA -0.221 4.442 4.660 0.004 0.000 0.416 356 W C -0.605 175.983 176.519 0.115 0.000 1.636 356 W CA 0.408 57.816 57.345 0.105 0.000 1.040 356 W CB -1.199 28.337 29.460 0.128 0.000 2.854 356 W HN 0.072 nan 8.180 nan 0.000 1.467 357 D N 0.961 121.487 120.400 0.211 0.000 2.460 357 D HA 0.287 4.930 4.640 0.004 0.000 0.232 357 D C -0.983 175.368 176.300 0.085 0.000 1.079 357 D CA -2.374 51.724 54.000 0.164 0.000 0.864 357 D CB 1.261 42.137 40.800 0.127 0.000 1.048 357 D HN -0.097 nan 8.370 nan 0.000 0.523 358 P HA -0.022 nan 4.420 nan 0.000 0.245 358 P C 0.300 177.489 177.300 -0.185 0.000 1.212 358 P CA 0.412 63.432 63.100 -0.133 0.000 0.774 358 P CB 0.007 31.539 31.700 -0.279 0.000 0.999 359 Y N -0.250 120.135 120.300 0.142 0.000 2.457 359 Y HA 0.416 4.969 4.550 0.004 0.000 0.263 359 Y C 1.564 177.560 175.900 0.160 0.000 1.164 359 Y CA -0.739 57.453 58.100 0.154 0.000 1.274 359 Y CB -0.706 37.860 38.460 0.177 0.000 1.097 359 Y HN -0.114 nan 8.280 nan 0.000 0.523 360 A N 1.314 124.264 122.820 0.217 0.000 2.445 360 A HA 0.543 4.865 4.320 0.004 0.000 0.242 360 A C 0.358 177.991 177.584 0.081 0.000 1.075 360 A CA -0.244 51.865 52.037 0.120 0.000 0.777 360 A CB 0.383 19.373 19.000 -0.015 0.000 1.013 360 A HN 0.146 nan 8.150 nan 0.000 0.493 361 R N 0.273 120.771 120.500 -0.004 0.000 2.867 361 R HA 0.542 4.884 4.340 0.004 0.000 0.268 361 R C 0.370 176.447 176.300 -0.371 0.000 1.014 361 R CA -0.204 55.799 56.100 -0.162 0.000 0.946 361 R CB 1.417 31.613 30.300 -0.174 0.000 1.208 361 R HN 0.930 nan 8.270 nan 0.000 0.477 362 G N -0.120 108.353 108.800 -0.544 0.000 2.544 362 G HA2 0.471 4.433 3.960 0.004 0.000 0.242 362 G HA3 0.471 4.433 3.960 0.004 0.000 0.242 362 G C -0.824 173.707 174.900 -0.614 0.000 1.247 362 G CA 0.181 44.816 45.100 -0.776 0.000 0.840 362 G HN 0.602 nan 8.290 nan 0.000 0.578 363 A N 0.757 123.264 122.820 -0.522 0.000 2.604 363 A HA 0.718 5.040 4.320 0.004 0.000 0.295 363 A C -0.966 176.349 177.584 -0.449 0.000 1.067 363 A CA -0.633 51.077 52.037 -0.546 0.000 0.683 363 A CB 1.220 19.851 19.000 -0.616 0.000 1.281 363 A HN 0.714 nan 8.150 nan 0.000 0.407 364 I N 0.792 121.024 120.570 -0.565 0.000 2.498 364 I HA 0.603 4.775 4.170 0.004 0.000 0.290 364 I C -1.361 174.442 176.117 -0.524 0.000 1.032 364 I CA -0.294 60.815 61.300 -0.319 0.000 1.073 364 I CB 1.851 39.772 38.000 -0.131 0.000 1.251 364 I HN 0.560 nan 8.210 nan 0.000 0.426 365 F N 2.054 122.011 119.950 0.011 0.000 2.577 365 F HA 0.671 5.200 4.527 0.003 0.000 0.318 365 F C 1.002 176.843 175.800 0.067 0.000 1.065 365 F CA -0.576 57.436 58.000 0.021 0.000 0.929 365 F CB 2.097 41.101 39.000 0.006 0.000 1.237 365 F HN 0.646 nan 8.300 nan 0.000 0.468 366 G N 1.402 110.351 108.800 0.247 0.000 2.132 366 G HA2 -0.241 3.721 3.960 0.004 0.000 0.234 366 G HA3 -0.241 3.721 3.960 0.004 0.000 0.234 366 G C -0.320 174.624 174.900 0.074 0.000 0.989 366 G CA -0.585 44.613 45.100 0.163 0.000 0.676 366 G HN 0.550 nan 8.290 nan 0.000 0.522 367 L N 1.890 123.143 121.223 0.049 0.000 2.462 367 L HA 0.484 4.826 4.340 0.004 0.000 0.272 367 L C 1.299 178.170 176.870 0.002 0.000 1.166 367 L CA 0.758 55.603 54.840 0.008 0.000 0.880 367 L CB 0.521 42.575 42.059 -0.007 0.000 1.142 367 L HN 0.462 nan 8.230 nan 0.000 0.473 368 T N -0.801 113.743 114.554 -0.018 0.000 2.888 368 T HA 0.404 4.757 4.350 0.004 0.000 0.288 368 T C 0.879 175.565 174.700 -0.023 0.000 1.063 368 T CA -0.989 61.100 62.100 -0.018 0.000 1.010 368 T CB 1.559 70.412 68.868 -0.025 0.000 1.214 368 T HN 0.472 nan 8.240 nan 0.000 0.533 369 R N -0.251 120.240 120.500 -0.016 0.000 2.237 369 R HA 0.108 4.450 4.340 0.004 0.000 0.219 369 R C 2.006 178.301 176.300 -0.009 0.000 1.080 369 R CA 1.019 57.113 56.100 -0.011 0.000 0.995 369 R CB -0.386 29.910 30.300 -0.006 0.000 0.875 369 R HN 0.830 nan 8.270 nan 0.000 0.462 370 G N 0.253 109.042 108.800 -0.019 0.000 3.189 370 G HA2 0.097 4.060 3.960 0.004 0.000 0.225 370 G HA3 0.097 4.060 3.960 0.004 0.000 0.225 370 G C 0.208 175.100 174.900 -0.014 0.000 1.159 370 G CA -0.295 44.799 45.100 -0.009 0.000 0.763 370 G HN -0.032 nan 8.290 nan 0.000 0.549 371 V N 2.177 122.067 119.914 -0.039 0.000 2.521 371 V HA 0.236 4.359 4.120 0.004 0.000 0.286 371 V C 0.207 176.365 176.094 0.107 0.000 1.034 371 V CA -0.389 61.896 62.300 -0.024 0.000 1.045 371 V CB 0.560 32.358 31.823 -0.043 0.000 0.974 371 V HN 0.667 nan 8.190 nan 0.000 0.480 372 N N 4.359 123.244 118.700 0.307 0.000 2.653 372 N HA 0.615 5.357 4.740 0.004 0.000 0.294 372 N C 0.693 176.224 175.510 0.036 0.000 1.305 372 N CA -0.212 52.910 53.050 0.118 0.000 0.827 372 N CB 1.442 39.958 38.487 0.049 0.000 1.415 372 N HN 0.417 nan 8.380 nan 0.000 0.546 373 A N -0.305 122.475 122.820 -0.066 0.000 2.019 373 A HA -0.169 4.154 4.320 0.004 0.000 0.219 373 A C 1.481 178.974 177.584 -0.153 0.000 1.164 373 A CA 1.359 53.325 52.037 -0.119 0.000 0.644 373 A CB -0.980 17.905 19.000 -0.191 0.000 0.805 373 A HN 0.693 nan 8.150 nan 0.000 0.449 374 N N -0.562 118.014 118.700 -0.208 0.000 2.216 374 N HA -0.078 4.664 4.740 0.004 0.000 0.183 374 N C 1.401 176.768 175.510 -0.239 0.000 1.017 374 N CA 1.458 54.352 53.050 -0.261 0.000 0.861 374 N CB -0.561 37.722 38.487 -0.341 0.000 0.986 374 N HN 0.754 nan 8.380 nan 0.000 0.428 375 H N -0.113 118.911 119.070 -0.078 0.000 2.423 375 H HA 0.077 4.635 4.556 0.003 0.000 0.297 375 H C 1.570 176.873 175.328 -0.042 0.000 1.075 375 H CA 0.743 56.754 56.048 -0.061 0.000 1.342 375 H CB 0.258 29.994 29.762 -0.043 0.000 1.395 375 H HN 0.112 nan 8.280 nan 0.000 0.530 376 I N 0.149 120.766 120.570 0.079 0.000 2.333 376 I HA -0.164 4.008 4.170 0.004 0.000 0.246 376 I C 2.156 178.310 176.117 0.061 0.000 1.106 376 I CA 1.027 62.373 61.300 0.077 0.000 1.411 376 I CB -0.753 37.285 38.000 0.064 0.000 1.082 376 I HN 0.279 nan 8.210 nan 0.000 0.420 377 I N 0.749 121.321 120.570 0.003 0.000 2.208 377 I HA -0.315 3.857 4.170 0.004 0.000 0.245 377 I C 2.827 178.941 176.117 -0.005 0.000 1.097 377 I CA 1.441 62.742 61.300 0.002 0.000 1.363 377 I CB -0.359 37.621 38.000 -0.033 0.000 1.051 377 I HN 0.188 nan 8.210 nan 0.000 0.413 378 R N 1.036 121.495 120.500 -0.067 0.000 2.115 378 R HA -0.089 4.253 4.340 0.004 0.000 0.226 378 R C 2.220 178.514 176.300 -0.010 0.000 1.100 378 R CA 1.271 57.290 56.100 -0.135 0.000 0.980 378 R CB -0.163 29.995 30.300 -0.236 0.000 0.875 378 R HN 0.337 nan 8.270 nan 0.000 0.445 379 A N 0.029 122.873 122.820 0.040 0.000 1.968 379 A HA -0.039 4.283 4.320 0.004 0.000 0.217 379 A C 2.007 179.687 177.584 0.161 0.000 1.169 379 A CA 1.562 53.655 52.037 0.095 0.000 0.638 379 A CB -0.472 18.597 19.000 0.116 0.000 0.812 379 A HN 0.405 nan 8.150 nan 0.000 0.446 380 T N 0.404 115.050 114.554 0.153 0.000 2.777 380 T HA -0.031 4.321 4.350 0.004 0.000 0.266 380 T C 1.827 176.637 174.700 0.183 0.000 1.040 380 T CA 1.246 63.466 62.100 0.201 0.000 1.141 380 T CB -0.312 68.685 68.868 0.215 0.000 0.868 380 T HN 0.345 nan 8.240 nan 0.000 0.444 381 L N 0.780 122.090 121.223 0.146 0.000 1.994 381 L HA -0.112 4.230 4.340 0.004 0.000 0.208 381 L C 2.787 179.731 176.870 0.124 0.000 1.071 381 L CA 1.530 56.466 54.840 0.160 0.000 0.745 381 L CB -0.551 41.635 42.059 0.211 0.000 0.892 381 L HN 0.333 nan 8.230 nan 0.000 0.431 382 E N -0.159 120.071 120.200 0.050 0.000 2.160 382 E HA -0.243 4.110 4.350 0.004 0.000 0.195 382 E C 2.228 178.851 176.600 0.038 0.000 0.991 382 E CA 1.545 57.848 56.400 -0.161 0.000 0.810 382 E CB -0.139 29.329 29.700 -0.387 0.000 0.742 382 E HN 0.553 nan 8.360 nan 0.000 0.466 383 S N 1.027 116.841 115.700 0.189 0.000 2.402 383 S HA -0.196 4.276 4.470 0.004 0.000 0.233 383 S C 2.005 176.627 174.600 0.036 0.000 1.030 383 S CA 0.936 59.229 58.200 0.155 0.000 1.003 383 S CB -0.531 62.873 63.200 0.340 0.000 0.813 383 S HN 0.218 nan 8.310 nan 0.000 0.477 384 I N 2.007 122.634 120.570 0.095 0.000 2.226 384 I HA -0.139 4.033 4.170 0.004 0.000 0.245 384 I C 3.039 179.191 176.117 0.059 0.000 1.100 384 I CA 1.249 62.614 61.300 0.108 0.000 1.374 384 I CB -0.590 37.523 38.000 0.189 0.000 1.057 384 I HN 0.472 nan 8.210 nan 0.000 0.413 385 A N -0.148 122.683 122.820 0.018 0.000 1.930 385 A HA -0.164 4.158 4.320 0.004 0.000 0.215 385 A C 2.108 179.579 177.584 -0.188 0.000 1.176 385 A CA 1.132 53.139 52.037 -0.050 0.000 0.632 385 A CB -0.768 18.238 19.000 0.009 0.000 0.819 385 A HN 0.327 nan 8.150 nan 0.000 0.445 386 Y N 0.393 120.540 120.300 -0.254 0.000 2.145 386 Y HA -0.219 4.333 4.550 0.004 0.000 0.286 386 Y C 2.746 178.382 175.900 -0.441 0.000 1.145 386 Y CA 1.781 59.532 58.100 -0.582 0.000 1.148 386 Y CB -0.683 36.790 38.460 -1.645 0.000 0.981 386 Y HN 0.401 nan 8.280 nan 0.000 0.507 387 Q N -0.958 118.735 119.800 -0.178 0.000 2.124 387 Q HA -0.170 4.172 4.340 0.004 0.000 0.202 387 Q C 2.148 178.148 176.000 -0.000 0.000 0.977 387 Q CA 2.005 57.846 55.803 0.062 0.000 0.850 387 Q CB -0.414 28.376 28.738 0.086 0.000 0.901 387 Q HN 0.414 nan 8.270 nan 0.000 0.429 388 T N 0.605 115.122 114.554 -0.061 0.000 2.759 388 T HA -0.194 4.158 4.350 0.004 0.000 0.269 388 T C 1.687 176.342 174.700 -0.075 0.000 1.042 388 T CA 1.431 63.475 62.100 -0.092 0.000 1.140 388 T CB -0.174 68.635 68.868 -0.099 0.000 0.864 388 T HN 0.275 nan 8.240 nan 0.000 0.455 389 R N 0.873 121.325 120.500 -0.081 0.000 2.096 389 R HA -0.125 4.217 4.340 0.004 0.000 0.235 389 R C 1.888 178.191 176.300 0.004 0.000 1.127 389 R CA 1.709 57.737 56.100 -0.120 0.000 0.968 389 R CB -0.236 29.881 30.300 -0.305 0.000 0.861 389 R HN 0.236 nan 8.270 nan 0.000 0.440 390 D N -0.159 120.333 120.400 0.154 0.000 2.116 390 D HA -0.155 4.488 4.640 0.004 0.000 0.193 390 D C 1.859 178.170 176.300 0.017 0.000 0.998 390 D CA 1.439 55.550 54.000 0.186 0.000 0.836 390 D CB -0.158 40.766 40.800 0.208 0.000 0.951 390 D HN 0.111 nan 8.370 nan 0.000 0.449 391 V N 0.784 120.682 119.914 -0.027 0.000 2.453 391 V HA -0.144 3.978 4.120 0.004 0.000 0.247 391 V C 2.472 178.546 176.094 -0.032 0.000 1.048 391 V CA 0.831 63.098 62.300 -0.055 0.000 1.049 391 V CB -0.348 31.430 31.823 -0.076 0.000 0.672 391 V HN 0.153 nan 8.190 nan 0.000 0.457 392 L N -0.014 121.185 121.223 -0.040 0.000 2.046 392 L HA -0.168 4.175 4.340 0.004 0.000 0.208 392 L C 2.561 179.412 176.870 -0.032 0.000 1.077 392 L CA 1.881 56.694 54.840 -0.044 0.000 0.747 392 L CB -0.328 41.687 42.059 -0.073 0.000 0.896 392 L HN 0.348 nan 8.230 nan 0.000 0.432 393 E N -0.146 120.041 120.200 -0.021 0.000 2.152 393 E HA -0.172 4.181 4.350 0.004 0.000 0.192 393 E C 2.156 178.761 176.600 0.009 0.000 0.983 393 E CA 0.938 57.338 56.400 -0.001 0.000 0.818 393 E CB -0.199 29.525 29.700 0.040 0.000 0.758 393 E HN 0.678 nan 8.360 nan 0.000 0.467 394 A N 1.297 124.120 122.820 0.005 0.000 1.930 394 A HA -0.140 4.182 4.320 0.004 0.000 0.217 394 A C 2.112 179.704 177.584 0.013 0.000 1.175 394 A CA 1.116 53.156 52.037 0.006 0.000 0.627 394 A CB -0.380 18.613 19.000 -0.013 0.000 0.815 394 A HN 0.175 nan 8.150 nan 0.000 0.443 395 M N -0.939 118.667 119.600 0.009 0.000 2.254 395 M HA -0.162 4.320 4.480 0.004 0.000 0.265 395 M C 2.280 178.587 176.300 0.012 0.000 1.066 395 M CA 1.276 56.586 55.300 0.018 0.000 1.123 395 M CB -0.139 32.470 32.600 0.015 0.000 1.388 395 M HN 0.482 nan 8.290 nan 0.000 0.425 396 Q N -0.356 119.444 119.800 0.000 0.000 2.050 396 Q HA -0.174 4.168 4.340 0.004 0.000 0.202 396 Q C 2.125 178.127 176.000 0.004 0.000 0.980 396 Q CA 1.773 57.572 55.803 -0.005 0.000 0.840 396 Q CB -0.295 28.433 28.738 -0.017 0.000 0.898 396 Q HN 0.674 nan 8.270 nan 0.000 0.424 397 A N 1.326 124.151 122.820 0.009 0.000 1.902 397 A HA -0.221 4.102 4.320 0.004 0.000 0.217 397 A C 1.671 179.264 177.584 0.016 0.000 1.181 397 A CA 1.824 53.869 52.037 0.014 0.000 0.623 397 A CB -0.403 18.608 19.000 0.018 0.000 0.818 397 A HN 0.249 nan 8.150 nan 0.000 0.443 398 D N -0.390 120.021 120.400 0.019 0.000 2.117 398 D HA -0.096 4.546 4.640 0.004 0.000 0.198 398 D C 2.504 178.815 176.300 0.018 0.000 0.982 398 D CA 1.919 55.932 54.000 0.021 0.000 0.828 398 D CB -0.146 40.672 40.800 0.030 0.000 0.967 398 D HN 0.578 nan 8.370 nan 0.000 0.464 399 S N -1.411 114.300 115.700 0.018 0.000 2.470 399 S HA 0.230 4.703 4.470 0.004 0.000 0.222 399 S C 1.825 176.434 174.600 0.015 0.000 1.024 399 S CA 0.938 59.149 58.200 0.019 0.000 0.931 399 S CB 0.648 63.862 63.200 0.022 0.000 0.791 399 S HN 0.283 nan 8.310 nan 0.000 0.513 400 G N 1.029 109.836 108.800 0.012 0.000 2.159 400 G HA2 -0.226 3.736 3.960 0.004 0.000 0.256 400 G HA3 -0.226 3.736 3.960 0.004 0.000 0.256 400 G C -0.064 174.842 174.900 0.011 0.000 0.977 400 G CA 0.347 45.453 45.100 0.011 0.000 0.652 400 G HN 0.590 nan 8.290 nan 0.000 0.531 401 I N 0.633 121.208 120.570 0.009 0.000 2.336 401 I HA 0.423 4.596 4.170 0.004 0.000 0.292 401 I C 0.677 176.787 176.117 -0.013 0.000 0.991 401 I CA -0.900 60.405 61.300 0.008 0.000 1.227 401 I CB 1.419 39.429 38.000 0.016 0.000 1.366 401 I HN 0.196 nan 8.210 nan 0.000 0.466 402 R N 7.404 127.890 120.500 -0.024 0.000 2.265 402 R HA 0.563 4.905 4.340 0.004 0.000 0.319 402 R C -1.344 174.865 176.300 -0.152 0.000 1.006 402 R CA -0.512 55.532 56.100 -0.094 0.000 0.880 402 R CB 0.758 30.988 30.300 -0.117 0.000 1.077 402 R HN 0.602 nan 8.270 nan 0.000 0.454 403 L N 4.379 125.497 121.223 -0.176 0.000 2.349 403 L HA 0.246 4.588 4.340 0.004 0.000 0.275 403 L C 0.608 177.303 176.870 -0.292 0.000 1.115 403 L CA -0.371 54.383 54.840 -0.143 0.000 0.820 403 L CB 1.266 43.280 42.059 -0.075 0.000 1.135 403 L HN 0.852 nan 8.230 nan 0.000 0.445 404 H N 1.084 120.153 119.070 -0.002 0.000 2.654 404 H HA 0.423 4.981 4.556 0.004 0.000 0.264 404 H C 0.101 175.428 175.328 -0.003 0.000 0.954 404 H CA 0.408 56.453 56.048 -0.004 0.000 1.199 404 H CB 0.880 30.640 29.762 -0.003 0.000 1.446 404 H HN 0.686 nan 8.280 nan 0.000 0.516 405 A N 0.530 123.392 122.820 0.070 0.000 2.539 405 A HA 0.500 4.823 4.320 0.004 0.000 0.296 405 A C -1.883 175.716 177.584 0.026 0.000 1.073 405 A CA -0.684 51.380 52.037 0.045 0.000 0.700 405 A CB 1.218 20.254 19.000 0.058 0.000 1.296 405 A HN 0.123 nan 8.150 nan 0.000 0.405 406 L N 1.238 122.476 121.223 0.025 0.000 2.280 406 L HA 0.708 5.050 4.340 0.004 0.000 0.287 406 L C 0.180 177.085 176.870 0.059 0.000 1.023 406 L CA -0.326 54.533 54.840 0.031 0.000 0.819 406 L CB 1.004 43.074 42.059 0.019 0.000 1.212 406 L HN 0.754 nan 8.230 nan 0.000 0.420 407 R N 4.072 124.609 120.500 0.061 0.000 2.390 407 R HA 0.669 5.011 4.340 0.004 0.000 0.291 407 R C -1.094 175.269 176.300 0.105 0.000 1.070 407 R CA -0.190 55.956 56.100 0.076 0.000 1.014 407 R CB 0.866 31.203 30.300 0.061 0.000 1.007 407 R HN 0.581 nan 8.270 nan 0.000 0.466 408 V N 0.591 120.583 119.914 0.130 0.000 2.962 408 V HA 0.800 4.922 4.120 0.004 0.000 0.313 408 V C -1.202 174.992 176.094 0.168 0.000 1.099 408 V CA -0.787 61.632 62.300 0.198 0.000 0.971 408 V CB 2.142 34.125 31.823 0.267 0.000 1.028 408 V HN 1.024 nan 8.190 nan 0.000 0.430 409 D N 0.371 120.902 120.400 0.217 0.000 2.626 409 D HA 0.852 5.494 4.640 0.004 0.000 0.278 409 D C 0.021 176.460 176.300 0.232 0.000 1.211 409 D CA -0.080 54.024 54.000 0.173 0.000 0.903 409 D CB 1.532 42.404 40.800 0.121 0.000 1.408 409 D HN 1.940 nan 8.370 nan 0.000 0.454 410 G N -1.923 106.976 108.800 0.166 0.000 2.663 410 G HA2 0.302 4.264 3.960 0.004 0.000 0.686 410 G HA3 0.302 4.264 3.960 0.004 0.000 0.686 410 G C 0.800 175.773 174.900 0.122 0.000 1.288 410 G CA 0.016 45.216 45.100 0.167 0.000 0.836 410 G HN 1.233 nan 8.290 nan 0.000 0.584 411 G N 0.099 108.967 108.800 0.113 0.000 2.505 411 G HA2 0.152 4.115 3.960 0.004 0.000 0.220 411 G HA3 0.152 4.115 3.960 0.004 0.000 0.220 411 G C 2.094 177.024 174.900 0.051 0.000 1.145 411 G CA 2.828 47.976 45.100 0.080 0.000 0.761 411 G HN 2.142 nan 8.290 nan 0.000 0.571 412 A N 0.338 123.189 122.820 0.052 0.000 2.216 412 A HA 0.199 4.522 4.320 0.004 0.000 0.214 412 A C 2.512 180.002 177.584 -0.157 0.000 1.160 412 A CA 1.684 53.703 52.037 -0.029 0.000 0.725 412 A CB -0.450 18.546 19.000 -0.007 0.000 0.784 412 A HN 0.933 nan 8.150 nan 0.000 0.472 413 V N -3.095 116.737 119.914 -0.136 0.000 2.970 413 V HA 0.035 4.157 4.120 0.004 0.000 0.260 413 V C 2.234 178.296 176.094 -0.053 0.000 1.100 413 V CA 1.434 63.634 62.300 -0.166 0.000 1.122 413 V CB -1.229 30.549 31.823 -0.075 0.000 0.721 413 V HN 0.433 nan 8.190 nan 0.000 0.483 414 A N 1.008 123.822 122.820 -0.010 0.000 2.125 414 A HA -0.087 4.236 4.320 0.004 0.000 0.219 414 A C 1.514 179.116 177.584 0.030 0.000 1.156 414 A CA 1.272 53.327 52.037 0.029 0.000 0.671 414 A CB -0.772 18.247 19.000 0.031 0.000 0.794 414 A HN 0.609 nan 8.150 nan 0.000 0.459 415 N N 0.921 119.613 118.700 -0.012 0.000 2.469 415 N HA 0.075 4.817 4.740 0.004 0.000 0.239 415 N C 0.018 175.516 175.510 -0.019 0.000 1.053 415 N CA -0.236 52.819 53.050 0.009 0.000 0.937 415 N CB 0.102 38.595 38.487 0.011 0.000 1.163 415 N HN 0.255 nan 8.380 nan 0.000 0.509 416 N N 2.312 121.052 118.700 0.067 0.000 2.331 416 N HA -0.140 4.602 4.740 0.004 0.000 0.180 416 N C 1.257 176.778 175.510 0.018 0.000 1.019 416 N CA 0.561 53.664 53.050 0.088 0.000 0.881 416 N CB -0.074 38.563 38.487 0.251 0.000 0.972 416 N HN 0.555 nan 8.380 nan 0.000 0.435 417 F N 1.897 121.827 119.950 -0.034 0.000 2.075 417 F HA -0.135 4.393 4.527 0.003 0.000 0.297 417 F C 2.193 177.957 175.800 -0.059 0.000 1.113 417 F CA 0.811 58.797 58.000 -0.024 0.000 1.218 417 F CB -0.591 38.396 39.000 -0.021 0.000 0.984 417 F HN -0.111 nan 8.300 nan 0.000 0.472 418 L N 0.378 121.522 121.223 -0.132 0.000 1.989 418 L HA -0.258 4.085 4.340 0.004 0.000 0.211 418 L C 2.287 178.915 176.870 -0.404 0.000 1.071 418 L CA 1.979 56.672 54.840 -0.245 0.000 0.749 418 L CB -0.858 41.134 42.059 -0.111 0.000 0.890 418 L HN 0.195 nan 8.230 nan 0.000 0.431 419 M N -1.364 117.906 119.600 -0.550 0.000 2.159 419 M HA -0.192 4.290 4.480 0.004 0.000 0.263 419 M C 2.292 178.082 176.300 -0.850 0.000 1.063 419 M CA 1.545 56.328 55.300 -0.862 0.000 1.110 419 M CB -1.235 30.481 32.600 -1.472 0.000 1.374 419 M HN 0.403 nan 8.290 nan 0.000 0.411 420 Q N 0.016 119.408 119.800 -0.680 0.000 2.049 420 Q HA -0.099 4.244 4.340 0.004 0.000 0.198 420 Q C 1.896 177.714 176.000 -0.303 0.000 0.971 420 Q CA 1.472 57.080 55.803 -0.325 0.000 0.833 420 Q CB -0.602 28.091 28.738 -0.075 0.000 0.896 420 Q HN 0.414 nan 8.270 nan 0.000 0.434 421 F N 0.696 120.312 119.950 -0.557 0.000 2.216 421 F HA -0.144 4.385 4.527 0.003 0.000 0.300 421 F C 2.145 177.698 175.800 -0.412 0.000 1.085 421 F CA 1.719 59.395 58.000 -0.539 0.000 1.326 421 F CB -0.207 38.293 39.000 -0.834 0.000 1.027 421 F HN 0.208 nan 8.300 nan 0.000 0.497 422 Q N 0.156 119.718 119.800 -0.397 0.000 2.096 422 Q HA -0.198 4.145 4.340 0.004 0.000 0.204 422 Q C 2.487 178.262 176.000 -0.374 0.000 0.982 422 Q CA 2.283 57.866 55.803 -0.367 0.000 0.850 422 Q CB -0.767 27.830 28.738 -0.235 0.000 0.901 422 Q HN 0.388 nan 8.270 nan 0.000 0.422 423 S N -0.360 115.155 115.700 -0.308 0.000 2.356 423 S HA -0.165 4.307 4.470 0.004 0.000 0.223 423 S C 1.343 175.790 174.600 -0.254 0.000 1.032 423 S CA 1.461 59.538 58.200 -0.206 0.000 1.005 423 S CB -0.524 62.619 63.200 -0.095 0.000 0.867 423 S HN 0.510 nan 8.310 nan 0.000 0.449 424 D N 0.883 121.085 120.400 -0.330 0.000 2.116 424 D HA -0.097 4.546 4.640 0.004 0.000 0.193 424 D C 1.760 177.821 176.300 -0.398 0.000 0.998 424 D CA 1.033 54.836 54.000 -0.329 0.000 0.836 424 D CB -0.418 40.161 40.800 -0.368 0.000 0.951 424 D HN 0.408 nan 8.370 nan 0.000 0.449 425 I N 0.127 120.312 120.570 -0.641 0.000 2.761 425 I HA -0.066 4.106 4.170 0.004 0.000 0.261 425 I C 1.990 177.859 176.117 -0.413 0.000 1.198 425 I CA 0.661 61.604 61.300 -0.596 0.000 1.482 425 I CB 0.112 37.572 38.000 -0.899 0.000 1.100 425 I HN -0.058 nan 8.210 nan 0.000 0.445 426 L N -0.125 120.883 121.223 -0.358 0.000 2.354 426 L HA 0.268 4.610 4.340 0.004 0.000 0.212 426 L C 1.375 178.127 176.870 -0.197 0.000 1.091 426 L CA 0.620 55.296 54.840 -0.273 0.000 0.828 426 L CB -0.546 41.381 42.059 -0.219 0.000 0.973 426 L HN 0.354 nan 8.230 nan 0.000 0.461 427 G N 1.350 110.046 108.800 -0.173 0.000 2.298 427 G HA2 -0.223 3.739 3.960 0.004 0.000 0.287 427 G HA3 -0.223 3.739 3.960 0.004 0.000 0.287 427 G C -0.007 174.843 174.900 -0.083 0.000 1.075 427 G CA 0.455 45.489 45.100 -0.108 0.000 0.960 427 G HN 0.297 nan 8.290 nan 0.000 0.502 428 T N -0.820 113.682 114.554 -0.087 0.000 2.843 428 T HA 0.584 4.936 4.350 0.004 0.000 0.302 428 T C 0.278 174.964 174.700 -0.024 0.000 1.232 428 T CA -1.003 61.068 62.100 -0.048 0.000 1.009 428 T CB 1.293 70.123 68.868 -0.064 0.000 1.254 428 T HN 0.499 nan 8.240 nan 0.000 0.504 429 R N 0.746 121.254 120.500 0.014 0.000 2.491 429 R HA 0.535 4.878 4.340 0.004 0.000 0.283 429 R C -0.826 175.503 176.300 0.049 0.000 1.072 429 R CA -0.489 55.638 56.100 0.044 0.000 1.048 429 R CB 0.386 30.717 30.300 0.051 0.000 0.983 429 R HN 0.239 nan 8.270 nan 0.000 0.450 430 V N 3.037 123.009 119.914 0.096 0.000 2.409 430 V HA 0.164 4.286 4.120 0.004 0.000 0.291 430 V C -0.206 175.995 176.094 0.178 0.000 1.020 430 V CA -0.700 61.663 62.300 0.105 0.000 0.848 430 V CB 1.589 33.434 31.823 0.037 0.000 0.990 430 V HN 0.740 nan 8.190 nan 0.000 0.430 431 E N 4.257 124.532 120.200 0.124 0.000 2.055 431 E HA 0.406 4.758 4.350 0.004 0.000 0.274 431 E C -0.258 176.416 176.600 0.122 0.000 0.949 431 E CA -0.512 55.956 56.400 0.113 0.000 0.775 431 E CB 1.727 31.469 29.700 0.070 0.000 1.097 431 E HN 0.489 nan 8.360 nan 0.000 0.404 432 R N 4.091 124.685 120.500 0.158 0.000 2.410 432 R HA 0.361 4.704 4.340 0.004 0.000 0.288 432 R C -2.393 173.956 176.300 0.082 0.000 1.051 432 R CA -1.368 54.817 56.100 0.141 0.000 1.021 432 R CB 0.740 31.179 30.300 0.232 0.000 1.032 432 R HN 0.295 nan 8.270 nan 0.000 0.481 438 V N -2.386 117.532 119.914 0.007 0.000 2.719 438 V HA -0.011 4.111 4.120 0.004 0.000 0.252 438 V C 1.889 177.963 176.094 -0.033 0.000 1.065 438 V CA 1.854 64.141 62.300 -0.022 0.000 1.086 438 V CB -0.502 31.329 31.823 0.013 0.000 0.700 438 V HN 0.036 nan 8.190 nan 0.000 0.467 439 T N 1.579 116.134 114.554 0.002 0.000 2.674 439 T HA -0.063 4.290 4.350 0.004 0.000 0.265 439 T C 2.204 176.898 174.700 -0.011 0.000 1.039 439 T CA 2.229 64.334 62.100 0.009 0.000 1.150 439 T CB -0.613 68.270 68.868 0.025 0.000 0.864 439 T HN 0.752 nan 8.240 nan 0.000 0.427 440 A N 1.080 123.891 122.820 -0.015 0.000 1.902 440 A HA 0.012 4.334 4.320 0.004 0.000 0.217 440 A C 2.334 179.869 177.584 -0.082 0.000 1.181 440 A CA 1.209 53.234 52.037 -0.021 0.000 0.623 440 A CB -0.909 18.089 19.000 -0.002 0.000 0.818 440 A HN 0.464 nan 8.150 nan 0.000 0.443 441 L N -0.682 120.438 121.223 -0.172 0.000 2.042 441 L HA -0.164 4.179 4.340 0.004 0.000 0.210 441 L C 2.856 179.320 176.870 -0.677 0.000 1.076 441 L CA 1.170 55.734 54.840 -0.460 0.000 0.749 441 L CB -0.815 40.937 42.059 -0.512 0.000 0.893 441 L HN 0.505 nan 8.230 nan 0.000 0.432 442 G N -0.573 108.036 108.800 -0.318 0.000 2.446 442 G HA2 -0.289 3.674 3.960 0.004 0.000 0.217 442 G HA3 -0.289 3.674 3.960 0.004 0.000 0.217 442 G C 1.740 176.721 174.900 0.136 0.000 1.168 442 G CA 0.865 45.962 45.100 -0.004 0.000 0.771 442 G HN 0.488 nan 8.290 nan 0.000 0.551 443 A N 1.069 123.917 122.820 0.046 0.000 1.902 443 A HA 0.295 4.618 4.320 0.004 0.000 0.217 443 A C 2.815 180.478 177.584 0.131 0.000 1.181 443 A CA 2.220 54.302 52.037 0.074 0.000 0.623 443 A CB -0.754 18.275 19.000 0.047 0.000 0.818 443 A HN 0.808 nan 8.150 nan 0.000 0.443 444 A N -1.191 121.693 122.820 0.106 0.000 1.902 444 A HA -0.067 4.255 4.320 0.004 0.000 0.217 444 A C 2.076 179.970 177.584 0.516 0.000 1.181 444 A CA 1.562 53.742 52.037 0.238 0.000 0.623 444 A CB -0.756 18.369 19.000 0.209 0.000 0.818 444 A HN 0.544 nan 8.150 nan 0.000 0.443 445 Y N -0.029 120.487 120.300 0.359 0.000 2.224 445 Y HA -0.079 4.474 4.550 0.004 0.000 0.289 445 Y C 2.194 178.375 175.900 0.468 0.000 1.146 445 Y CA 0.497 58.841 58.100 0.407 0.000 1.182 445 Y CB -0.989 37.642 38.460 0.286 0.000 0.983 445 Y HN 0.195 nan 8.280 nan 0.000 0.524 446 L N -0.935 120.582 121.223 0.490 0.000 2.027 446 L HA -0.193 4.150 4.340 0.004 0.000 0.206 446 L C 2.625 179.622 176.870 0.211 0.000 1.074 446 L CA 1.238 56.207 54.840 0.216 0.000 0.745 446 L CB -0.762 41.293 42.059 -0.007 0.000 0.898 446 L HN 0.156 nan 8.230 nan 0.000 0.433 447 A N -0.081 122.872 122.820 0.222 0.000 1.929 447 A HA -0.062 4.261 4.320 0.004 0.000 0.216 447 A C 2.347 180.018 177.584 0.146 0.000 1.176 447 A CA 1.546 53.669 52.037 0.142 0.000 0.628 447 A CB -1.029 18.038 19.000 0.111 0.000 0.816 447 A HN 0.440 nan 8.150 nan 0.000 0.444 448 G N -0.247 108.725 108.800 0.287 0.000 2.394 448 G HA2 -0.059 3.904 3.960 0.004 0.000 0.215 448 G HA3 -0.059 3.904 3.960 0.004 0.000 0.215 448 G C 1.527 176.627 174.900 0.333 0.000 1.165 448 G CA 0.826 46.085 45.100 0.264 0.000 0.784 448 G HN 0.403 nan 8.290 nan 0.000 0.535 449 L N 0.850 122.330 121.223 0.428 0.000 2.079 449 L HA -0.102 4.241 4.340 0.004 0.000 0.210 449 L C 3.358 180.333 176.870 0.175 0.000 1.081 449 L CA 1.068 56.096 54.840 0.313 0.000 0.752 449 L CB -0.347 41.892 42.059 0.300 0.000 0.896 449 L HN 0.300 nan 8.230 nan 0.000 0.433 450 A N -0.194 122.702 122.820 0.125 0.000 1.969 450 A HA -0.115 4.208 4.320 0.004 0.000 0.218 450 A C 2.053 179.648 177.584 0.018 0.000 1.169 450 A CA 1.795 53.854 52.037 0.037 0.000 0.635 450 A CB -0.564 18.416 19.000 -0.033 0.000 0.810 450 A HN 0.364 nan 8.150 nan 0.000 0.445 451 V N -4.809 115.127 119.914 0.037 0.000 3.578 451 V HA 0.571 4.694 4.120 0.004 0.000 0.290 451 V C 1.259 177.381 176.094 0.048 0.000 1.376 451 V CA 0.709 63.021 62.300 0.020 0.000 1.083 451 V CB -0.552 31.266 31.823 -0.009 0.000 0.911 451 V HN 1.432 nan 8.190 nan 0.000 0.433 452 G N 0.007 108.856 108.800 0.083 0.000 2.157 452 G HA2 -0.356 3.606 3.960 0.004 0.000 0.239 452 G HA3 -0.356 3.606 3.960 0.004 0.000 0.239 452 G C 0.365 175.312 174.900 0.079 0.000 0.982 452 G CA 0.455 45.603 45.100 0.079 0.000 0.650 452 G HN 0.552 nan 8.290 nan 0.000 0.527 453 F N 0.545 120.417 119.950 -0.131 0.000 2.134 453 F HA 0.262 4.792 4.527 0.004 0.000 0.299 453 F C 1.170 176.749 175.800 -0.368 0.000 1.097 453 F CA 1.356 59.152 58.000 -0.340 0.000 1.264 453 F CB 0.108 38.738 39.000 -0.617 0.000 1.001 453 F HN 0.261 nan 8.300 nan 0.000 0.479 454 W N 0.322 121.765 121.300 0.238 0.000 2.761 454 W HA 0.292 4.955 4.660 0.004 0.000 0.340 454 W C 0.796 177.360 176.519 0.075 0.000 1.072 454 W CA -0.615 56.782 57.345 0.087 0.000 1.215 454 W CB 1.057 30.524 29.460 0.012 0.000 1.420 454 W HN -0.157 nan 8.180 nan 0.000 0.519 455 Q N 0.989 120.951 119.800 0.270 0.000 2.339 455 Q HA -0.012 4.330 4.340 0.004 0.000 0.205 455 Q C 0.173 176.252 176.000 0.131 0.000 0.925 455 Q CA 0.988 56.883 55.803 0.153 0.000 0.898 455 Q CB 0.465 29.262 28.738 0.099 0.000 1.013 455 Q HN 0.708 nan 8.270 nan 0.000 0.504 456 N N -2.685 116.090 118.700 0.125 0.000 3.395 456 N HA 0.100 4.842 4.740 0.004 0.000 0.293 456 N C -0.264 175.217 175.510 -0.048 0.000 1.489 456 N CA -0.594 52.493 53.050 0.062 0.000 0.871 456 N CB 0.023 38.530 38.487 0.034 0.000 1.649 456 N HN -0.156 nan 8.380 nan 0.000 0.501 457 L N -0.265 120.894 121.223 -0.107 0.000 2.418 457 L HA 0.097 4.440 4.340 0.004 0.000 0.218 457 L C 0.614 177.329 176.870 -0.260 0.000 1.125 457 L CA 0.764 55.441 54.840 -0.273 0.000 0.835 457 L CB -0.436 41.462 42.059 -0.268 0.000 0.953 457 L HN 0.559 nan 8.230 nan 0.000 0.454 458 D N 0.417 120.726 120.400 -0.152 0.000 2.104 458 D HA -0.204 4.439 4.640 0.004 0.000 0.194 458 D C 1.944 178.158 176.300 -0.143 0.000 0.994 458 D CA 1.136 55.066 54.000 -0.117 0.000 0.830 458 D CB -0.002 40.759 40.800 -0.065 0.000 0.959 458 D HN 0.354 nan 8.370 nan 0.000 0.452 459 E N 0.377 120.485 120.200 -0.154 0.000 2.045 459 E HA -0.207 4.145 4.350 0.004 0.000 0.212 459 E C 2.231 178.690 176.600 -0.235 0.000 1.039 459 E CA 0.898 57.198 56.400 -0.167 0.000 0.860 459 E CB -0.461 29.131 29.700 -0.179 0.000 0.776 459 E HN 0.294 nan 8.360 nan 0.000 0.467 460 L N 1.450 122.442 121.223 -0.385 0.000 2.549 460 L HA -0.162 4.180 4.340 0.004 0.000 0.230 460 L C 2.268 178.966 176.870 -0.286 0.000 1.162 460 L CA 0.325 54.894 54.840 -0.452 0.000 0.834 460 L CB -0.365 41.190 42.059 -0.839 0.000 0.947 460 L HN 0.087 nan 8.230 nan 0.000 0.452 461 Q N 0.069 119.738 119.800 -0.218 0.000 2.443 461 Q HA -0.095 4.247 4.340 0.004 0.000 0.213 461 Q C 0.641 176.579 176.000 -0.105 0.000 0.982 461 Q CA 1.024 56.740 55.803 -0.145 0.000 0.894 461 Q CB -0.129 28.541 28.738 -0.112 0.000 0.947 461 Q HN 0.497 nan 8.270 nan 0.000 0.480 467 E N 6.048 126.247 120.200 -0.001 0.000 2.442 467 E HA 0.148 4.501 4.350 0.004 0.000 0.195 467 E C 0.203 176.774 176.600 -0.049 0.000 1.030 467 E CA 0.606 56.997 56.400 -0.015 0.000 0.869 467 E CB 0.649 30.351 29.700 0.003 0.000 0.857 467 E HN 0.644 nan 8.360 nan 0.000 0.505 468 R N 0.176 120.643 120.500 -0.056 0.000 2.979 468 R HA 0.078 4.420 4.340 0.004 0.000 0.245 468 R C -1.831 174.381 176.300 -0.147 0.000 1.104 468 R CA -0.327 55.675 56.100 -0.163 0.000 1.056 468 R CB 0.815 30.948 30.300 -0.279 0.000 1.265 468 R HN -0.023 nan 8.270 nan 0.000 0.470 469 E N 5.664 125.742 120.200 -0.202 0.000 2.114 469 E HA 0.257 4.609 4.350 0.004 0.000 0.266 469 E C -1.277 175.229 176.600 -0.156 0.000 0.896 469 E CA -0.494 55.856 56.400 -0.084 0.000 0.750 469 E CB 0.652 30.325 29.700 -0.045 0.000 1.121 469 E HN 0.304 nan 8.360 nan 0.000 0.413 470 F N 3.104 123.038 119.950 -0.027 0.000 2.379 470 F HA 0.456 4.985 4.527 0.003 0.000 0.332 470 F C 0.949 176.725 175.800 -0.040 0.000 1.096 470 F CA -0.451 57.526 58.000 -0.038 0.000 1.105 470 F CB 0.999 39.967 39.000 -0.055 0.000 1.189 470 F HN 0.228 nan 8.300 nan 0.000 0.515 471 R N 2.029 122.607 120.500 0.130 0.000 2.807 471 R HA 0.452 4.794 4.340 0.004 0.000 0.276 471 R C -2.874 173.444 176.300 0.031 0.000 0.979 471 R CA -2.160 53.973 56.100 0.057 0.000 0.928 471 R CB 1.590 31.905 30.300 0.024 0.000 1.191 471 R HN 0.247 nan 8.270 nan 0.000 0.471 472 P HA 0.061 nan 4.420 nan 0.000 0.271 472 P C 0.093 177.382 177.300 -0.020 0.000 1.226 472 P CA 0.027 63.106 63.100 -0.036 0.000 0.765 472 P CB 0.694 32.363 31.700 -0.052 0.000 0.835 473 G N 3.079 111.864 108.800 -0.025 0.000 3.605 473 G HA2 0.460 4.422 3.960 0.004 0.000 0.277 473 G HA3 0.460 4.422 3.960 0.004 0.000 0.277 473 G C 0.246 175.144 174.900 -0.003 0.000 1.093 473 G CA -0.290 44.808 45.100 -0.003 0.000 0.821 473 G HN 0.604 nan 8.290 nan 0.000 0.532 474 I N -4.068 116.492 120.570 -0.017 0.000 3.006 474 I HA 0.791 4.964 4.170 0.004 0.000 0.306 474 I C -1.582 174.532 176.117 -0.004 0.000 1.250 474 I CA -1.372 59.925 61.300 -0.004 0.000 0.996 474 I CB 2.243 40.242 38.000 -0.002 0.000 1.261 474 I HN -0.221 nan 8.210 nan 0.000 0.442 475 E N 1.367 121.574 120.200 0.012 0.000 2.227 475 E HA 0.393 4.746 4.350 0.004 0.000 0.268 475 E C 0.510 177.128 176.600 0.031 0.000 0.990 475 E CA -0.498 55.911 56.400 0.016 0.000 0.856 475 E CB 1.730 31.440 29.700 0.018 0.000 1.159 475 E HN 0.680 nan 8.360 nan 0.000 0.401 476 T N 0.086 114.658 114.554 0.030 0.000 2.896 476 T HA -0.191 4.162 4.350 0.004 0.000 0.270 476 T C 1.459 176.205 174.700 0.077 0.000 1.104 476 T CA 1.746 63.873 62.100 0.045 0.000 1.115 476 T CB -0.190 68.700 68.868 0.037 0.000 0.843 476 T HN 0.409 nan 8.240 nan 0.000 0.523 477 T N 1.302 115.899 114.554 0.072 0.000 2.698 477 T HA -0.056 4.297 4.350 0.004 0.000 0.260 477 T C 1.986 176.773 174.700 0.144 0.000 1.044 477 T CA 1.385 63.540 62.100 0.091 0.000 1.149 477 T CB -0.158 68.739 68.868 0.047 0.000 0.864 477 T HN 0.618 nan 8.240 nan 0.000 0.419 478 E N 0.981 121.246 120.200 0.108 0.000 2.072 478 E HA -0.150 4.202 4.350 0.004 0.000 0.191 478 E C 2.326 179.063 176.600 0.229 0.000 0.985 478 E CA 0.942 57.430 56.400 0.147 0.000 0.801 478 E CB -0.059 29.696 29.700 0.092 0.000 0.750 478 E HN 0.337 nan 8.360 nan 0.000 0.452 479 R N 0.301 120.888 120.500 0.146 0.000 2.080 479 R HA -0.165 4.177 4.340 0.004 0.000 0.236 479 R C 1.872 178.300 176.300 0.214 0.000 1.137 479 R CA 2.101 58.271 56.100 0.117 0.000 0.943 479 R CB -0.258 30.057 30.300 0.026 0.000 0.846 479 R HN 0.153 nan 8.270 nan 0.000 0.431 480 N N -0.557 118.268 118.700 0.209 0.000 2.331 480 N HA -0.140 4.603 4.740 0.004 0.000 0.180 480 N C 1.247 176.918 175.510 0.267 0.000 1.019 480 N CA 0.902 54.093 53.050 0.235 0.000 0.881 480 N CB -0.247 38.343 38.487 0.171 0.000 0.972 480 N HN 0.376 nan 8.380 nan 0.000 0.435 481 Y N 1.356 121.757 120.300 0.168 0.000 2.263 481 Y HA 0.025 4.578 4.550 0.006 0.000 0.292 481 Y C 2.110 178.146 175.900 0.227 0.000 1.130 481 Y CA 1.333 59.528 58.100 0.158 0.000 1.179 481 Y CB 0.141 38.679 38.460 0.130 0.000 0.998 481 Y HN -0.090 nan 8.280 nan 0.000 0.532 482 R N -1.376 119.367 120.500 0.406 0.000 2.093 482 R HA -0.155 4.188 4.340 0.004 0.000 0.224 482 R C 1.912 178.525 176.300 0.523 0.000 1.101 482 R CA 1.362 57.768 56.100 0.510 0.000 0.979 482 R CB -0.626 30.031 30.300 0.595 0.000 0.877 482 R HN 0.395 nan 8.270 nan 0.000 0.441 483 Y N 1.069 121.555 120.300 0.310 0.000 2.373 483 Y HA 0.018 4.570 4.550 0.004 0.000 0.293 483 Y C 2.012 177.974 175.900 0.102 0.000 1.129 483 Y CA 0.545 58.815 58.100 0.284 0.000 1.226 483 Y CB -0.159 38.441 38.460 0.234 0.000 1.000 483 Y HN -0.001 nan 8.280 nan 0.000 0.549 484 A N -0.483 122.340 122.820 0.006 0.000 1.970 484 A HA 0.061 4.383 4.320 0.004 0.000 0.216 484 A C 2.470 179.854 177.584 -0.333 0.000 1.170 484 A CA 1.217 53.143 52.037 -0.186 0.000 0.645 484 A CB -1.362 17.553 19.000 -0.142 0.000 0.816 484 A HN 0.496 nan 8.150 nan 0.000 0.447 485 G N -1.169 107.434 108.800 -0.327 0.000 2.402 485 G HA2 -0.264 3.699 3.960 0.004 0.000 0.216 485 G HA3 -0.264 3.699 3.960 0.004 0.000 0.216 485 G C 1.504 175.744 174.900 -1.100 0.000 1.162 485 G CA 0.861 45.627 45.100 -0.557 0.000 0.777 485 G HN 0.686 nan 8.290 nan 0.000 0.539 486 W N 1.654 122.304 121.300 -1.083 0.000 2.335 486 W HA -0.081 4.581 4.660 0.004 0.000 0.311 486 W C 1.908 177.963 176.519 -0.773 0.000 1.213 486 W CA 1.451 58.150 57.345 -1.078 0.000 1.274 486 W CB 0.042 28.909 29.460 -0.988 0.000 1.148 486 W HN 0.084 nan 8.180 nan 0.000 0.498 487 K N 0.797 120.776 120.400 -0.703 0.000 2.211 487 K HA -0.180 4.143 4.320 0.004 0.000 0.203 487 K C 1.887 178.087 176.600 -0.667 0.000 1.050 487 K CA 1.377 57.254 56.287 -0.683 0.000 0.945 487 K CB -0.523 31.694 32.500 -0.471 0.000 0.732 487 K HN 0.270 nan 8.250 nan 0.000 0.451 488 K N 0.998 121.007 120.400 -0.652 0.000 2.062 488 K HA -0.050 4.272 4.320 0.004 0.000 0.205 488 K C 2.127 178.258 176.600 -0.783 0.000 1.051 488 K CA 1.056 56.987 56.287 -0.593 0.000 0.941 488 K CB -0.058 32.135 32.500 -0.511 0.000 0.719 488 K HN 0.030 nan 8.250 nan 0.000 0.440 489 A N 0.863 123.081 122.820 -1.003 0.000 1.873 489 A HA -0.161 4.161 4.320 0.004 0.000 0.218 489 A C 2.264 179.252 177.584 -0.993 0.000 1.193 489 A CA 1.941 53.229 52.037 -1.249 0.000 0.629 489 A CB -0.993 17.408 19.000 -0.998 0.000 0.826 489 A HN 0.177 nan 8.150 nan 0.000 0.447 490 V N 0.365 119.651 119.914 -1.047 0.000 2.324 490 V HA -0.311 3.811 4.120 0.004 0.000 0.250 490 V C 2.591 178.299 176.094 -0.643 0.000 1.060 490 V CA 2.527 64.261 62.300 -0.944 0.000 1.042 490 V CB -0.635 30.498 31.823 -1.150 0.000 0.650 490 V HN 0.704 nan 8.190 nan 0.000 0.450 491 K N -0.272 119.783 120.400 -0.576 0.000 2.209 491 K HA -0.143 4.180 4.320 0.004 0.000 0.204 491 K C 2.139 178.569 176.600 -0.284 0.000 1.048 491 K CA 1.316 57.370 56.287 -0.388 0.000 0.940 491 K CB -0.013 32.284 32.500 -0.339 0.000 0.729 491 K HN 0.413 nan 8.250 nan 0.000 0.451 492 R N -1.072 119.229 120.500 -0.331 0.000 2.290 492 R HA 0.150 4.492 4.340 0.004 0.000 0.197 492 R C 1.807 178.148 176.300 0.069 0.000 0.913 492 R CA 0.463 56.477 56.100 -0.143 0.000 1.040 492 R CB 0.440 30.588 30.300 -0.252 0.000 0.992 492 R HN 0.093 nan 8.270 nan 0.000 0.500 493 A N 0.944 123.741 122.820 -0.037 0.000 2.030 493 A HA 0.134 4.456 4.320 0.004 0.000 0.215 493 A C 1.067 178.640 177.584 -0.018 0.000 1.164 493 A CA 0.175 52.195 52.037 -0.028 0.000 0.697 493 A CB 0.004 18.922 19.000 -0.138 0.000 0.827 493 A HN 0.100 nan 8.150 nan 0.000 0.457 494 M N -0.852 118.704 119.600 -0.074 0.000 2.252 494 M HA 0.330 4.812 4.480 0.004 0.000 0.333 494 M C 0.988 177.347 176.300 0.098 0.000 1.111 494 M CA 0.774 56.062 55.300 -0.021 0.000 1.140 494 M CB 0.205 32.744 32.600 -0.101 0.000 1.538 494 M HN 0.729 nan 8.290 nan 0.000 0.448 495 A N 2.228 125.146 122.820 0.165 0.000 2.739 495 A HA -0.171 4.151 4.320 0.004 0.000 0.296 495 A C 0.724 178.394 177.584 0.143 0.000 1.488 495 A CA 1.119 53.252 52.037 0.160 0.000 0.746 495 A CB -2.171 16.868 19.000 0.065 0.000 1.047 495 A HN 1.133 nan 8.150 nan 0.000 0.477 496 W N 0.398 121.728 121.300 0.049 0.000 2.560 496 W HA 0.055 4.718 4.660 0.004 0.000 0.303 496 W C 0.401 176.938 176.519 0.030 0.000 1.151 496 W CA 1.289 58.643 57.345 0.015 0.000 1.426 496 W CB -0.040 29.420 29.460 -0.000 0.000 1.135 496 W HN 0.508 nan 8.180 nan 0.000 0.522 497 E N 2.479 122.772 120.200 0.155 0.000 2.392 497 E HA 0.031 4.384 4.350 0.004 0.000 0.264 497 E C -0.903 175.664 176.600 -0.055 0.000 1.024 497 E CA 0.639 57.084 56.400 0.074 0.000 0.903 497 E CB 1.178 31.080 29.700 0.337 0.000 0.963 497 E HN 0.172 nan 8.360 nan 0.000 0.432 498 E N 0.078 120.199 120.200 -0.131 0.000 2.232 498 E HA 0.209 4.561 4.350 0.004 0.000 0.264 498 E C 0.349 176.938 176.600 -0.020 0.000 0.973 498 E CA -0.392 55.874 56.400 -0.223 0.000 0.849 498 E CB 0.836 30.361 29.700 -0.291 0.000 1.198 498 E HN 0.456 nan 8.360 nan 0.000 0.407 499 H N 0.221 119.151 119.070 -0.234 0.000 2.556 499 H HA -0.043 4.516 4.556 0.004 0.000 0.268 499 H C 0.308 175.611 175.328 -0.041 0.000 0.996 499 H CA -0.196 55.787 56.048 -0.108 0.000 1.157 499 H CB -0.157 29.531 29.762 -0.124 0.000 1.355 499 H HN 0.553 nan 8.280 nan 0.000 0.597 500 D N 0.000 120.402 120.400 0.004 0.000 6.856 500 D HA 0.000 4.642 4.640 0.004 0.000 0.175 500 D CA 0.000 53.989 54.000 -0.018 0.000 0.868 500 D CB 0.000 40.772 40.800 -0.047 0.000 0.688 500 D HN 0.000 nan 8.370 nan 0.000 0.683