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 1glf_1_Y 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 EVYGQTNIGG KGGTRIPISG IAGDQQAALF DATA SEQUENCE GQLCVKEGMA KNTYGTGCFM LMNTGEKAVK SENGLLTTIA CGPTGEVNYA DATA SEQUENCE LEGAVFMAGA SIQWLRDEMK LINDAYDSEY FATKVQNTNG VYVVPAFTGL DATA SEQUENCE GAPYWDPYAR GAIFGLTRGV NANHIIRATL ESIAYQTRDV LEAMQADSGI DATA SEQUENCE RLHALRVDGG AVANNFLMQF QSDILGTRVE RPEVREVTAL GAAYLAGLAV DATA SEQUENCE GFWQNLDELQ EKAVIEREFR 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 0.000 176.584 176.600 -0.027 0.000 1.382 2 E CA 0.000 56.374 56.400 -0.043 0.000 0.976 2 E CB 0.000 29.673 29.700 -0.045 0.000 0.812 3 K N 1.491 121.880 120.400 -0.017 0.000 2.266 3 K HA 0.583 4.853 4.320 -0.083 0.000 0.274 3 K C 0.442 177.071 176.600 0.047 0.000 1.090 3 K CA 0.557 56.863 56.287 0.032 0.000 0.925 3 K CB 1.146 33.682 32.500 0.060 0.000 1.225 3 K HN 0.450 nan 8.250 nan 0.000 0.458 4 K N 2.664 123.023 120.400 -0.068 0.000 2.372 4 K HA 0.134 4.404 4.320 -0.083 0.000 0.200 4 K C -0.627 175.765 176.600 -0.347 0.000 1.022 4 K CA 0.569 56.697 56.287 -0.266 0.000 1.125 4 K CB 0.052 32.230 32.500 -0.536 0.000 0.855 4 K HN 0.528 nan 8.250 nan 0.000 0.524 5 Y N -1.848 118.551 120.300 0.166 0.000 2.521 5 Y HA 0.545 5.046 4.550 -0.081 0.000 0.332 5 Y C -0.836 174.869 175.900 -0.324 0.000 1.121 5 Y CA -1.925 56.138 58.100 -0.061 0.000 1.037 5 Y CB 1.475 39.929 38.460 -0.009 0.000 1.330 5 Y HN 0.025 nan 8.280 nan 0.000 0.452 6 I N 1.956 122.363 120.570 -0.272 0.000 2.493 6 I HA 0.755 4.876 4.170 -0.083 0.000 0.298 6 I C -1.335 174.747 176.117 -0.058 0.000 0.998 6 I CA -0.790 60.330 61.300 -0.301 0.000 1.137 6 I CB 1.286 38.961 38.000 -0.541 0.000 1.310 6 I HN 0.465 nan 8.210 nan 0.000 0.445 7 V N 6.778 126.669 119.914 -0.038 0.000 2.604 7 V HA 0.786 4.856 4.120 -0.083 0.000 0.305 7 V C -0.218 175.886 176.094 0.017 0.000 1.043 7 V CA -0.504 61.792 62.300 -0.006 0.000 0.888 7 V CB 1.676 33.488 31.823 -0.019 0.000 0.995 7 V HN 0.827 nan 8.190 nan 0.000 0.429 8 A N 5.341 128.177 122.820 0.028 0.000 2.317 8 A HA 0.869 5.139 4.320 -0.083 0.000 0.327 8 A C -1.291 176.307 177.584 0.023 0.000 1.178 8 A CA -0.515 51.543 52.037 0.035 0.000 0.817 8 A CB 1.006 20.032 19.000 0.044 0.000 1.189 8 A HN 0.609 nan 8.150 nan 0.000 0.489 9 L N 2.596 123.836 121.223 0.029 0.000 2.276 9 L HA 0.380 4.671 4.340 -0.083 0.000 0.286 9 L C -0.469 176.421 176.870 0.033 0.000 1.024 9 L CA -0.083 54.772 54.840 0.025 0.000 0.826 9 L CB 1.187 43.263 42.059 0.028 0.000 1.211 9 L HN 0.654 nan 8.230 nan 0.000 0.422 10 D N 3.148 123.569 120.400 0.036 0.000 2.373 10 D HA 0.152 4.742 4.640 -0.083 0.000 0.227 10 D C -0.638 175.704 176.300 0.069 0.000 1.091 10 D CA -0.202 53.827 54.000 0.048 0.000 0.840 10 D CB 1.200 42.030 40.800 0.050 0.000 1.060 10 D HN 0.274 nan 8.370 nan 0.000 0.502 11 Q N 2.790 122.636 119.800 0.076 0.000 2.431 11 Q HA 0.458 4.748 4.340 -0.083 0.000 0.249 11 Q C -0.255 175.843 176.000 0.164 0.000 1.025 11 Q CA -0.669 55.196 55.803 0.104 0.000 0.835 11 Q CB 1.287 30.073 28.738 0.080 0.000 1.207 11 Q HN 0.614 nan 8.270 nan 0.000 0.490 12 G N 1.215 110.155 108.800 0.233 0.000 2.531 12 G HA2 0.270 4.181 3.960 -0.083 0.000 0.313 12 G HA3 0.270 4.181 3.960 -0.083 0.000 0.313 12 G C 0.651 175.816 174.900 0.441 0.000 1.238 12 G CA -0.298 44.969 45.100 0.278 0.000 0.994 12 G HN 0.526 nan 8.290 nan 0.000 0.493 13 T N -0.527 114.295 114.554 0.447 0.000 2.977 13 T HA -0.038 4.262 4.350 -0.083 0.000 0.271 13 T C 1.861 176.680 174.700 0.198 0.000 1.105 13 T CA 1.846 64.266 62.100 0.532 0.000 1.116 13 T CB -0.026 69.252 68.868 0.684 0.000 0.878 13 T HN 0.411 nan 8.240 nan 0.000 0.509 14 T N 0.574 115.155 114.554 0.045 0.000 2.980 14 T HA 0.225 4.526 4.350 -0.083 0.000 0.252 14 T C 0.396 174.820 174.700 -0.459 0.000 0.962 14 T CA 0.068 61.977 62.100 -0.318 0.000 0.932 14 T CB 0.487 69.305 68.868 -0.084 0.000 1.188 14 T HN 0.490 nan 8.240 nan 0.000 0.500 15 S N 0.303 116.014 115.700 0.019 0.000 2.579 15 S HA 0.703 5.123 4.470 -0.083 0.000 0.272 15 S C -1.126 173.682 174.600 0.347 0.000 1.141 15 S CA -0.778 57.533 58.200 0.185 0.000 0.843 15 S CB 2.115 65.358 63.200 0.071 0.000 1.122 15 S HN -0.004 nan 8.310 nan 0.000 0.468 16 S N 1.044 116.920 115.700 0.294 0.000 2.442 16 S HA 0.681 5.102 4.470 -0.083 0.000 0.297 16 S C -0.261 174.385 174.600 0.078 0.000 1.131 16 S CA -0.768 57.518 58.200 0.144 0.000 1.092 16 S CB 0.675 63.905 63.200 0.050 0.000 0.998 16 S HN 0.629 nan 8.310 nan 0.000 0.478 17 R N 1.189 121.724 120.500 0.058 0.000 2.892 17 R HA 0.866 5.157 4.340 -0.083 0.000 0.265 17 R C -1.071 175.237 176.300 0.013 0.000 1.025 17 R CA -0.508 55.612 56.100 0.034 0.000 0.982 17 R CB 1.705 32.031 30.300 0.043 0.000 1.185 17 R HN 0.715 nan 8.270 nan 0.000 0.484 18 A N 1.077 123.898 122.820 0.002 0.000 2.429 18 A HA 0.580 4.851 4.320 -0.083 0.000 0.289 18 A C -1.419 176.161 177.584 -0.007 0.000 1.043 18 A CA -0.614 51.417 52.037 -0.009 0.000 0.722 18 A CB 1.140 20.122 19.000 -0.030 0.000 1.243 18 A HN 0.351 nan 8.150 nan 0.000 0.415 19 V N 1.431 121.345 119.914 0.001 0.000 2.815 19 V HA 0.704 4.775 4.120 -0.083 0.000 0.314 19 V C -0.236 175.858 176.094 -0.000 0.000 1.064 19 V CA -0.807 61.495 62.300 0.004 0.000 0.952 19 V CB 1.842 33.677 31.823 0.019 0.000 1.020 19 V HN 0.641 nan 8.190 nan 0.000 0.439 20 V N 4.502 124.410 119.914 -0.009 0.000 2.378 20 V HA 0.537 4.607 4.120 -0.083 0.000 0.288 20 V C -0.128 175.991 176.094 0.042 0.000 1.016 20 V CA -0.126 62.159 62.300 -0.024 0.000 0.840 20 V CB 1.243 32.993 31.823 -0.123 0.000 0.994 20 V HN 0.871 nan 8.190 nan 0.000 0.431 21 M N 3.583 123.257 119.600 0.124 0.000 2.861 21 M HA 0.653 5.084 4.480 -0.083 0.000 0.294 21 M C -0.552 175.974 176.300 0.377 0.000 1.185 21 M CA -0.660 54.778 55.300 0.230 0.000 0.809 21 M CB 1.773 34.539 32.600 0.278 0.000 1.722 21 M HN 0.782 nan 8.290 nan 0.000 0.496 22 D N -2.076 118.577 120.400 0.422 0.000 2.727 22 D HA 0.180 4.770 4.640 -0.083 0.000 0.264 22 D C 0.379 177.042 176.300 0.605 0.000 1.101 22 D CA -0.400 53.887 54.000 0.479 0.000 1.122 22 D CB 0.056 41.089 40.800 0.387 0.000 1.390 22 D HN 0.696 nan 8.370 nan 0.000 0.606 23 H N -1.302 118.031 119.070 0.439 0.000 2.457 23 H HA 0.015 4.522 4.556 -0.082 0.000 0.294 23 H C 0.319 175.986 175.328 0.565 0.000 1.064 23 H CA 1.566 57.849 56.048 0.391 0.000 1.330 23 H CB 0.219 29.844 29.762 -0.228 0.000 1.395 23 H HN 0.250 nan 8.280 nan 0.000 0.541 24 D N 0.324 120.943 120.400 0.365 0.000 2.319 24 D HA 0.150 4.740 4.640 -0.083 0.000 0.230 24 D C 0.264 176.711 176.300 0.245 0.000 1.094 24 D CA 0.785 54.936 54.000 0.252 0.000 0.856 24 D CB -0.274 40.639 40.800 0.188 0.000 0.915 24 D HN 0.513 nan 8.370 nan 0.000 0.517 25 A N 1.244 124.294 122.820 0.384 0.000 2.312 25 A HA -0.243 4.027 4.320 -0.083 0.000 0.286 25 A C 0.090 177.806 177.584 0.220 0.000 1.425 25 A CA 0.458 52.699 52.037 0.340 0.000 0.748 25 A CB -1.564 17.570 19.000 0.224 0.000 1.126 25 A HN 0.226 nan 8.150 nan 0.000 0.368 26 N N -0.501 118.331 118.700 0.221 0.000 2.619 26 N HA 0.767 5.457 4.740 -0.083 0.000 0.294 26 N C -0.172 175.429 175.510 0.151 0.000 1.279 26 N CA -0.574 52.571 53.050 0.157 0.000 0.867 26 N CB 0.809 39.383 38.487 0.146 0.000 1.329 26 N HN 0.408 nan 8.380 nan 0.000 0.557 27 I N 2.336 122.970 120.570 0.107 0.000 2.354 27 I HA 0.226 4.346 4.170 -0.083 0.000 0.286 27 I C 1.025 177.183 176.117 0.067 0.000 1.007 27 I CA -0.472 60.878 61.300 0.084 0.000 1.167 27 I CB 1.209 39.244 38.000 0.058 0.000 1.320 27 I HN 0.368 nan 8.210 nan 0.000 0.458 28 I N 3.025 123.633 120.570 0.062 0.000 2.439 28 I HA -0.058 4.062 4.170 -0.083 0.000 0.251 28 I C 1.120 177.233 176.117 -0.007 0.000 1.139 28 I CA 1.116 62.432 61.300 0.028 0.000 1.438 28 I CB -0.912 37.075 38.000 -0.021 0.000 1.085 28 I HN 0.715 nan 8.210 nan 0.000 0.427 29 S N -0.407 115.285 115.700 -0.014 0.000 2.633 29 S HA 0.574 4.994 4.470 -0.083 0.000 0.271 29 S C -1.295 173.295 174.600 -0.018 0.000 1.112 29 S CA -0.762 57.425 58.200 -0.022 0.000 0.828 29 S CB 1.302 64.476 63.200 -0.043 0.000 1.086 29 S HN -0.130 nan 8.310 nan 0.000 0.461 30 V N 1.094 120.999 119.914 -0.016 0.000 3.012 30 V HA 0.915 4.986 4.120 -0.083 0.000 0.307 30 V C -0.475 175.610 176.094 -0.015 0.000 1.166 30 V CA -0.401 61.893 62.300 -0.011 0.000 0.974 30 V CB 1.675 33.499 31.823 0.001 0.000 1.040 30 V HN 1.201 nan 8.190 nan 0.000 0.428 31 S N 2.593 118.284 115.700 -0.014 0.000 2.614 31 S HA 0.738 5.159 4.470 -0.083 0.000 0.288 31 S C -1.039 173.559 174.600 -0.005 0.000 1.137 31 S CA -0.520 57.670 58.200 -0.016 0.000 0.992 31 S CB 1.653 64.836 63.200 -0.028 0.000 1.026 31 S HN 0.795 nan 8.310 nan 0.000 0.486 32 Q N 2.184 121.986 119.800 0.003 0.000 2.445 32 Q HA 0.780 5.071 4.340 -0.083 0.000 0.281 32 Q C -1.003 175.009 176.000 0.019 0.000 1.101 32 Q CA -1.143 54.672 55.803 0.019 0.000 0.833 32 Q CB 1.910 30.667 28.738 0.032 0.000 1.416 32 Q HN 0.661 nan 8.270 nan 0.000 0.451 33 R N 0.055 120.581 120.500 0.043 0.000 2.647 33 R HA 0.174 4.464 4.340 -0.083 0.000 0.260 33 R C -1.552 174.806 176.300 0.098 0.000 1.154 33 R CA -0.159 55.972 56.100 0.051 0.000 1.029 33 R CB 1.468 31.791 30.300 0.037 0.000 1.262 33 R HN 0.605 nan 8.270 nan 0.000 0.437 34 E N 3.876 124.100 120.200 0.040 0.000 2.349 34 E HA 0.351 4.651 4.350 -0.083 0.000 0.265 34 E C -0.653 175.931 176.600 -0.026 0.000 1.064 34 E CA -0.350 56.020 56.400 -0.051 0.000 0.886 34 E CB 1.014 30.653 29.700 -0.101 0.000 1.036 34 E HN 0.350 nan 8.360 nan 0.000 0.413 35 F N -1.839 118.070 119.950 -0.068 0.000 2.599 35 F HA 0.376 4.950 4.527 0.078 0.000 0.311 35 F C -0.151 175.580 175.800 -0.115 0.000 1.076 35 F CA -1.640 56.303 58.000 -0.095 0.000 0.937 35 F CB 0.739 39.669 39.000 -0.117 0.000 1.282 35 F HN 0.291 nan 8.300 nan 0.000 0.460 36 E N 2.088 122.284 120.200 -0.008 0.000 2.585 36 E HA -0.008 4.292 4.350 -0.083 0.000 0.252 36 E C -0.767 175.773 176.600 -0.100 0.000 0.981 36 E CA -0.005 56.358 56.400 -0.062 0.000 0.943 36 E CB 0.473 30.168 29.700 -0.008 0.000 0.923 36 E HN 0.489 nan 8.360 nan 0.000 0.486 37 Q N 4.603 124.289 119.800 -0.189 0.000 2.314 37 Q HA 0.292 4.582 4.340 -0.083 0.000 0.257 37 Q C -0.299 175.364 176.000 -0.561 0.000 0.975 37 Q CA -0.099 55.537 55.803 -0.278 0.000 0.933 37 Q CB 0.853 29.451 28.738 -0.234 0.000 1.195 37 Q HN 0.515 nan 8.270 nan 0.000 0.426 38 I N 2.843 123.131 120.570 -0.470 0.000 2.404 38 I HA 0.260 4.380 4.170 -0.083 0.000 0.293 38 I C -0.934 174.900 176.117 -0.471 0.000 0.992 38 I CA -0.965 60.081 61.300 -0.422 0.000 1.149 38 I CB 0.923 38.845 38.000 -0.130 0.000 1.315 38 I HN 0.402 nan 8.210 nan 0.000 0.446 39 Y N 6.574 126.914 120.300 0.067 0.000 2.749 39 Y HA 0.327 4.803 4.550 -0.123 0.000 0.343 39 Y C -1.710 174.228 175.900 0.064 0.000 1.015 39 Y CA -2.308 55.839 58.100 0.078 0.000 1.270 39 Y CB 0.081 38.578 38.460 0.062 0.000 1.097 39 Y HN 0.461 nan 8.280 nan 0.000 0.571 40 P HA -0.175 nan 4.420 nan 0.000 0.216 40 P C -0.301 176.995 177.300 -0.006 0.000 1.153 40 P CA 1.509 64.686 63.100 0.129 0.000 0.858 40 P CB 0.566 32.413 31.700 0.245 0.000 0.789 41 K N -2.414 117.940 120.400 -0.078 0.000 2.551 41 K HA 0.462 4.732 4.320 -0.083 0.000 0.269 41 K C -3.308 173.160 176.600 -0.221 0.000 0.949 41 K CA -2.497 53.589 56.287 -0.334 0.000 0.849 41 K CB 1.338 33.378 32.500 -0.767 0.000 1.411 41 K HN -0.357 nan 8.250 nan 0.000 0.432 42 P HA -0.006 nan 4.420 nan 0.000 0.247 42 P C 0.439 177.758 177.300 0.032 0.000 1.147 42 P CA 1.507 64.574 63.100 -0.055 0.000 0.964 42 P CB -0.116 31.559 31.700 -0.042 0.000 0.944 43 G N 1.199 110.085 108.800 0.143 0.000 2.192 43 G HA2 -0.158 3.752 3.960 -0.083 0.000 0.193 43 G HA3 -0.158 3.752 3.960 -0.083 0.000 0.193 43 G C -0.683 174.496 174.900 0.465 0.000 0.999 43 G CA -0.853 44.400 45.100 0.255 0.000 0.659 43 G HN 0.261 nan 8.290 nan 0.000 0.503 44 W N 0.737 122.041 121.300 0.006 0.000 2.361 44 W HA 0.686 5.289 4.660 -0.094 0.000 0.309 44 W C 0.055 176.582 176.519 0.013 0.000 1.122 44 W CA -1.287 56.038 57.345 -0.033 0.000 1.208 44 W CB 1.537 30.975 29.460 -0.036 0.000 1.246 44 W HN 0.198 nan 8.180 nan 0.000 0.490 45 V N 3.506 123.442 119.914 0.036 0.000 2.444 45 V HA 0.459 4.529 4.120 -0.083 0.000 0.294 45 V C -0.261 175.718 176.094 -0.192 0.000 1.022 45 V CA -1.179 61.079 62.300 -0.069 0.000 0.850 45 V CB 1.293 33.022 31.823 -0.156 0.000 0.992 45 V HN 0.466 nan 8.190 nan 0.000 0.426 46 E N 3.034 123.141 120.200 -0.155 0.000 2.336 46 E HA 0.722 5.022 4.350 -0.083 0.000 0.267 46 E C -1.554 175.029 176.600 -0.027 0.000 0.906 46 E CA -1.009 55.312 56.400 -0.131 0.000 0.781 46 E CB 2.567 32.237 29.700 -0.051 0.000 1.261 46 E HN 0.696 nan 8.360 nan 0.000 0.436 47 H N 0.312 119.356 119.070 -0.044 0.000 2.894 47 H HA 0.184 4.677 4.556 -0.105 0.000 0.367 47 H C -1.304 173.988 175.328 -0.060 0.000 1.144 47 H CA -0.891 55.160 56.048 0.005 0.000 1.180 47 H CB 1.629 31.433 29.762 0.069 0.000 1.758 47 H HN 0.427 nan 8.280 nan 0.000 0.541 48 D N 3.829 124.281 120.400 0.087 0.000 2.338 48 D HA 0.064 4.655 4.640 -0.083 0.000 0.255 48 D C -1.529 174.752 176.300 -0.031 0.000 1.237 48 D CA -1.612 52.387 54.000 -0.002 0.000 0.883 48 D CB 1.648 42.457 40.800 0.014 0.000 1.087 48 D HN 0.198 nan 8.370 nan 0.000 0.485 49 P HA -0.204 nan 4.420 nan 0.000 0.215 49 P C 1.712 179.111 177.300 0.165 0.000 1.157 49 P CA 1.232 64.160 63.100 -0.286 0.000 0.874 49 P CB 0.090 31.296 31.700 -0.823 0.000 0.790 50 M N -0.645 119.075 119.600 0.200 0.000 2.202 50 M HA -0.141 4.289 4.480 -0.083 0.000 0.262 50 M C 2.037 178.483 176.300 0.244 0.000 1.063 50 M CA 1.473 56.976 55.300 0.339 0.000 1.097 50 M CB -1.712 31.021 32.600 0.222 0.000 1.382 50 M HN 0.104 nan 8.290 nan 0.000 0.413 51 E N 0.209 120.468 120.200 0.099 0.000 2.112 51 E HA -0.059 4.242 4.350 -0.083 0.000 0.190 51 E C 2.130 178.667 176.600 -0.105 0.000 0.979 51 E CA 0.632 57.041 56.400 0.015 0.000 0.814 51 E CB -0.016 29.694 29.700 0.016 0.000 0.762 51 E HN 0.414 nan 8.360 nan 0.000 0.460 52 I N 0.887 121.357 120.570 -0.166 0.000 2.118 52 I HA -0.311 3.810 4.170 -0.083 0.000 0.241 52 I C 2.340 178.476 176.117 0.033 0.000 1.070 52 I CA 1.560 62.690 61.300 -0.282 0.000 1.327 52 I CB -0.378 37.564 38.000 -0.097 0.000 1.034 52 I HN 0.357 nan 8.210 nan 0.000 0.405 53 W N 1.515 122.847 121.300 0.053 0.000 2.277 53 W HA -0.394 4.214 4.660 -0.087 0.000 0.330 53 W C 2.643 179.126 176.519 -0.059 0.000 1.263 53 W CA 1.559 58.901 57.345 -0.005 0.000 1.211 53 W CB -0.394 29.081 29.460 0.025 0.000 1.167 53 W HN 0.200 nan 8.180 nan 0.000 0.459 54 A N 0.608 123.303 122.820 -0.208 0.000 1.997 54 A HA -0.341 3.929 4.320 -0.083 0.000 0.221 54 A C 1.833 179.231 177.584 -0.310 0.000 1.172 54 A CA 3.535 55.355 52.037 -0.362 0.000 0.645 54 A CB -1.542 17.387 19.000 -0.119 0.000 0.813 54 A HN 0.595 nan 8.150 nan 0.000 0.454 55 T N -3.247 111.183 114.554 -0.207 0.000 2.851 55 T HA -0.107 4.193 4.350 -0.083 0.000 0.262 55 T C 1.924 176.506 174.700 -0.197 0.000 1.043 55 T CA 1.387 63.395 62.100 -0.154 0.000 1.140 55 T CB -0.335 68.496 68.868 -0.060 0.000 0.872 55 T HN 0.398 nan 8.240 nan 0.000 0.446 56 Q N 1.439 121.097 119.800 -0.237 0.000 2.135 56 Q HA -0.058 4.233 4.340 -0.083 0.000 0.204 56 Q C 2.480 178.274 176.000 -0.343 0.000 0.981 56 Q CA 1.724 57.394 55.803 -0.221 0.000 0.856 56 Q CB -0.736 27.929 28.738 -0.122 0.000 0.902 56 Q HN 0.551 nan 8.270 nan 0.000 0.425 57 S N -0.188 115.144 115.700 -0.613 0.000 2.398 57 S HA -0.219 4.201 4.470 -0.083 0.000 0.220 57 S C 1.890 176.298 174.600 -0.320 0.000 1.038 57 S CA 1.739 59.583 58.200 -0.593 0.000 1.080 57 S CB -0.687 62.006 63.200 -0.845 0.000 1.039 57 S HN 0.712 nan 8.310 nan 0.000 0.419 58 S N 1.588 117.128 115.700 -0.267 0.000 2.407 58 S HA -0.220 4.201 4.470 -0.083 0.000 0.235 58 S C 2.043 176.569 174.600 -0.124 0.000 1.036 58 S CA 1.891 59.994 58.200 -0.162 0.000 1.013 58 S CB -1.621 61.504 63.200 -0.125 0.000 0.820 58 S HN 0.805 nan 8.310 nan 0.000 0.476 59 T N 1.665 116.145 114.554 -0.124 0.000 2.674 59 T HA -0.033 4.267 4.350 -0.083 0.000 0.265 59 T C 1.709 176.360 174.700 -0.082 0.000 1.039 59 T CA 1.109 63.159 62.100 -0.083 0.000 1.150 59 T CB -0.812 68.023 68.868 -0.055 0.000 0.864 59 T HN 0.239 nan 8.240 nan 0.000 0.427 60 L N 2.122 123.283 121.223 -0.103 0.000 1.990 60 L HA -0.077 4.214 4.340 -0.083 0.000 0.213 60 L C 2.633 179.453 176.870 -0.084 0.000 1.072 60 L CA 1.519 56.306 54.840 -0.089 0.000 0.755 60 L CB -1.253 40.742 42.059 -0.107 0.000 0.889 60 L HN 0.254 nan 8.230 nan 0.000 0.432 61 V N -0.293 119.560 119.914 -0.101 0.000 2.255 61 V HA -0.325 3.745 4.120 -0.083 0.000 0.247 61 V C 2.602 178.654 176.094 -0.070 0.000 1.051 61 V CA 2.130 64.380 62.300 -0.084 0.000 1.018 61 V CB -0.901 30.866 31.823 -0.094 0.000 0.641 61 V HN 0.536 nan 8.190 nan 0.000 0.445 62 E N 0.187 120.346 120.200 -0.069 0.000 2.085 62 E HA -0.201 4.099 4.350 -0.083 0.000 0.194 62 E C 2.183 178.749 176.600 -0.056 0.000 0.994 62 E CA 1.931 58.297 56.400 -0.057 0.000 0.801 62 E CB -0.108 29.561 29.700 -0.052 0.000 0.743 62 E HN 0.633 nan 8.360 nan 0.000 0.453 63 V N 0.469 120.347 119.914 -0.060 0.000 2.287 63 V HA -0.287 3.783 4.120 -0.083 0.000 0.248 63 V C 2.423 178.468 176.094 -0.081 0.000 1.053 63 V CA 1.509 63.769 62.300 -0.066 0.000 1.027 63 V CB -0.923 30.860 31.823 -0.067 0.000 0.646 63 V HN 0.200 nan 8.190 nan 0.000 0.447 64 L N 0.743 121.918 121.223 -0.080 0.000 1.961 64 L HA -0.108 4.182 4.340 -0.083 0.000 0.210 64 L C 3.027 179.856 176.870 -0.069 0.000 1.072 64 L CA 1.840 56.629 54.840 -0.085 0.000 0.749 64 L CB -1.120 40.898 42.059 -0.069 0.000 0.889 64 L HN 0.353 nan 8.230 nan 0.000 0.432 65 A N 0.847 123.633 122.820 -0.056 0.000 1.903 65 A HA -0.311 3.959 4.320 -0.083 0.000 0.219 65 A C 2.352 179.910 177.584 -0.042 0.000 1.191 65 A CA 2.667 54.677 52.037 -0.044 0.000 0.638 65 A CB -0.664 18.311 19.000 -0.041 0.000 0.823 65 A HN 0.558 nan 8.150 nan 0.000 0.451 66 K N -0.829 119.544 120.400 -0.046 0.000 2.243 66 K HA 0.273 4.544 4.320 -0.083 0.000 0.201 66 K C 1.701 178.275 176.600 -0.044 0.000 1.051 66 K CA 1.060 57.323 56.287 -0.040 0.000 0.970 66 K CB -0.256 32.223 32.500 -0.036 0.000 0.755 66 K HN 0.271 nan 8.250 nan 0.000 0.465 67 A N 1.397 124.179 122.820 -0.063 0.000 2.238 67 A HA 0.006 4.277 4.320 -0.083 0.000 0.208 67 A C -0.104 177.438 177.584 -0.069 0.000 1.177 67 A CA 0.632 52.623 52.037 -0.077 0.000 0.804 67 A CB -0.318 18.605 19.000 -0.127 0.000 0.823 67 A HN 0.596 nan 8.150 nan 0.000 0.482 68 D N -0.721 119.648 120.400 -0.053 0.000 2.848 68 D HA -0.129 4.461 4.640 -0.083 0.000 0.245 68 D C -0.678 175.600 176.300 -0.036 0.000 1.122 68 D CA 0.722 54.703 54.000 -0.031 0.000 0.769 68 D CB -1.459 39.334 40.800 -0.011 0.000 1.025 68 D HN 0.442 nan 8.370 nan 0.000 0.423 69 I N 0.758 121.294 120.570 -0.057 0.000 2.533 69 I HA 0.246 4.367 4.170 -0.083 0.000 0.290 69 I C 0.564 176.664 176.117 -0.027 0.000 1.056 69 I CA -0.942 60.322 61.300 -0.060 0.000 1.057 69 I CB 1.975 39.860 38.000 -0.191 0.000 1.240 69 I HN 0.207 nan 8.210 nan 0.000 0.423 70 S N 3.152 118.862 115.700 0.017 0.000 2.616 70 S HA 0.249 4.670 4.470 -0.083 0.000 0.277 70 S C 1.099 175.715 174.600 0.027 0.000 1.234 70 S CA -0.303 57.909 58.200 0.020 0.000 1.028 70 S CB 1.711 64.929 63.200 0.030 0.000 0.988 70 S HN 0.683 nan 8.310 nan 0.000 0.522 71 S N 2.027 117.734 115.700 0.013 0.000 2.387 71 S HA -0.244 4.177 4.470 -0.083 0.000 0.230 71 S C 1.316 175.933 174.600 0.029 0.000 1.035 71 S CA 1.667 59.875 58.200 0.014 0.000 1.014 71 S CB -1.215 61.987 63.200 0.004 0.000 0.836 71 S HN 0.997 nan 8.310 nan 0.000 0.466 72 D N 1.431 121.849 120.400 0.030 0.000 2.265 72 D HA -0.206 4.385 4.640 -0.083 0.000 0.208 72 D C 1.823 178.154 176.300 0.052 0.000 0.977 72 D CA 1.084 55.104 54.000 0.033 0.000 0.871 72 D CB -0.440 40.374 40.800 0.022 0.000 0.925 72 D HN 0.483 nan 8.370 nan 0.000 0.485 73 Q N -0.525 119.328 119.800 0.089 0.000 2.424 73 Q HA 0.189 4.479 4.340 -0.083 0.000 0.204 73 Q C 0.037 176.138 176.000 0.168 0.000 0.933 73 Q CA 0.061 55.951 55.803 0.146 0.000 0.929 73 Q CB 0.384 29.285 28.738 0.271 0.000 1.037 73 Q HN 0.426 nan 8.270 nan 0.000 0.511 74 I N 0.808 121.446 120.570 0.114 0.000 2.291 74 I HA 0.088 4.208 4.170 -0.083 0.000 0.292 74 I C 1.006 177.139 176.117 0.027 0.000 1.064 74 I CA -0.286 61.060 61.300 0.076 0.000 1.269 74 I CB 1.307 39.330 38.000 0.038 0.000 1.418 74 I HN 0.026 nan 8.210 nan 0.000 0.485 75 A N 5.247 128.071 122.820 0.006 0.000 2.032 75 A HA 0.216 4.486 4.320 -0.083 0.000 0.221 75 A C 1.134 178.696 177.584 -0.037 0.000 1.165 75 A CA 1.701 53.737 52.037 -0.002 0.000 0.645 75 A CB -0.241 18.759 19.000 -0.001 0.000 0.807 75 A HN 0.986 nan 8.150 nan 0.000 0.453 76 A N -2.427 120.354 122.820 -0.066 0.000 2.479 76 A HA 0.486 4.756 4.320 -0.083 0.000 0.297 76 A C -1.189 176.374 177.584 -0.035 0.000 0.967 76 A CA -0.516 51.496 52.037 -0.042 0.000 0.606 76 A CB -0.117 18.856 19.000 -0.046 0.000 1.382 76 A HN 0.402 nan 8.150 nan 0.000 0.457 77 I N 1.128 121.700 120.570 0.004 0.000 2.433 77 I HA 0.582 4.702 4.170 -0.083 0.000 0.292 77 I C 0.772 176.923 176.117 0.056 0.000 1.001 77 I CA -0.321 60.994 61.300 0.025 0.000 1.119 77 I CB 1.366 39.389 38.000 0.038 0.000 1.289 77 I HN 0.930 nan 8.210 nan 0.000 0.438 78 G N 6.617 115.454 108.800 0.063 0.000 2.389 78 G HA2 0.742 4.652 3.960 -0.083 0.000 0.317 78 G HA3 0.742 4.652 3.960 -0.083 0.000 0.317 78 G C -0.661 174.284 174.900 0.075 0.000 1.137 78 G CA -0.495 44.658 45.100 0.088 0.000 0.870 78 G HN 0.506 nan 8.290 nan 0.000 0.496 79 I N 1.375 121.991 120.570 0.077 0.000 2.466 79 I HA 0.447 4.568 4.170 -0.083 0.000 0.289 79 I C -0.098 176.032 176.117 0.022 0.000 1.026 79 I CA -0.645 60.685 61.300 0.049 0.000 1.078 79 I CB 2.411 40.440 38.000 0.047 0.000 1.249 79 I HN 0.658 nan 8.210 nan 0.000 0.429 80 T N 2.242 116.808 114.554 0.020 0.000 2.864 80 T HA 0.697 4.997 4.350 -0.083 0.000 0.299 80 T C -0.826 173.883 174.700 0.016 0.000 1.166 80 T CA -0.958 61.144 62.100 0.003 0.000 1.007 80 T CB 2.588 71.454 68.868 -0.003 0.000 1.219 80 T HN 0.840 nan 8.240 nan 0.000 0.506 81 N N -0.374 118.327 118.700 0.002 0.000 3.277 81 N HA 0.425 5.115 4.740 -0.083 0.000 0.278 81 N C -1.551 173.956 175.510 -0.005 0.000 1.544 81 N CA -1.410 51.656 53.050 0.026 0.000 0.869 81 N CB 1.051 39.555 38.487 0.028 0.000 1.584 81 N HN 0.834 nan 8.380 nan 0.000 0.564 82 Q N -0.307 119.524 119.800 0.051 0.000 2.261 82 Q HA 0.389 4.680 4.340 -0.083 0.000 0.252 82 Q C -0.052 175.920 176.000 -0.047 0.000 0.915 82 Q CA -0.727 55.083 55.803 0.012 0.000 0.915 82 Q CB 1.633 30.538 28.738 0.279 0.000 1.204 82 Q HN 0.537 nan 8.270 nan 0.000 0.421 83 R N 1.432 121.789 120.500 -0.238 0.000 2.310 83 R HA 0.025 4.316 4.340 -0.083 0.000 0.202 83 R C 0.144 176.390 176.300 -0.090 0.000 0.933 83 R CA 0.545 56.535 56.100 -0.184 0.000 1.054 83 R CB 0.211 30.377 30.300 -0.223 0.000 0.985 83 R HN 0.662 nan 8.270 nan 0.000 0.489 84 E N -0.091 120.122 120.200 0.022 0.000 2.505 84 E HA 0.069 4.369 4.350 -0.083 0.000 0.212 84 E C -0.428 176.270 176.600 0.164 0.000 0.825 84 E CA 0.157 56.605 56.400 0.081 0.000 1.333 84 E CB 0.864 30.555 29.700 -0.015 0.000 1.319 84 E HN 0.018 nan 8.360 nan 0.000 0.658 85 T N 1.907 116.605 114.554 0.240 0.000 2.718 85 T HA -0.016 4.284 4.350 -0.083 0.000 0.265 85 T C -0.003 174.772 174.700 0.125 0.000 1.014 85 T CA 0.693 62.890 62.100 0.162 0.000 1.172 85 T CB 0.205 69.202 68.868 0.216 0.000 1.007 85 T HN -0.074 nan 8.240 nan 0.000 0.500 86 T N 4.922 119.545 114.554 0.114 0.000 2.749 86 T HA 0.543 4.844 4.350 -0.083 0.000 0.287 86 T C -0.017 174.758 174.700 0.125 0.000 0.970 86 T CA -0.584 61.628 62.100 0.185 0.000 0.980 86 T CB 0.227 69.216 68.868 0.201 0.000 0.924 86 T HN 0.326 nan 8.240 nan 0.000 0.456 87 I N 3.178 123.814 120.570 0.110 0.000 2.509 87 I HA 0.578 4.698 4.170 -0.083 0.000 0.293 87 I C -0.462 175.791 176.117 0.226 0.000 1.020 87 I CA -0.993 60.340 61.300 0.056 0.000 1.088 87 I CB 2.022 39.884 38.000 -0.229 0.000 1.267 87 I HN 0.273 nan 8.210 nan 0.000 0.430 88 V N 5.238 125.276 119.914 0.206 0.000 2.482 88 V HA 0.580 4.650 4.120 -0.083 0.000 0.295 88 V C -1.164 175.039 176.094 0.182 0.000 1.026 88 V CA -0.462 61.911 62.300 0.121 0.000 0.856 88 V CB 1.345 33.220 31.823 0.088 0.000 1.001 88 V HN 0.899 nan 8.190 nan 0.000 0.424 89 W N 2.510 123.741 121.300 -0.114 0.000 2.992 89 W HA 0.777 5.387 4.660 -0.082 0.000 0.342 89 W C -0.488 175.993 176.519 -0.063 0.000 1.176 89 W CA -1.036 56.255 57.345 -0.091 0.000 1.118 89 W CB 0.867 30.271 29.460 -0.092 0.000 1.457 89 W HN 0.400 nan 8.180 nan 0.000 0.573 90 E N 2.035 122.351 120.200 0.194 0.000 2.290 90 E HA -0.016 4.284 4.350 -0.083 0.000 0.277 90 E C 1.042 177.775 176.600 0.223 0.000 1.035 90 E CA -0.278 56.190 56.400 0.113 0.000 0.873 90 E CB 1.621 31.414 29.700 0.154 0.000 1.029 90 E HN 0.465 nan 8.360 nan 0.000 0.419 91 K N 2.938 123.392 120.400 0.089 0.000 2.026 91 K HA -0.210 4.061 4.320 -0.083 0.000 0.208 91 K C 1.390 178.164 176.600 0.290 0.000 1.048 91 K CA 1.321 57.735 56.287 0.212 0.000 0.929 91 K CB 0.213 32.754 32.500 0.069 0.000 0.713 91 K HN 0.350 nan 8.250 nan 0.000 0.439 92 E N 0.324 120.629 120.200 0.175 0.000 1.995 92 E HA -0.168 4.133 4.350 -0.083 0.000 0.207 92 E C 1.954 178.662 176.600 0.180 0.000 1.016 92 E CA 2.483 58.969 56.400 0.143 0.000 0.865 92 E CB -0.902 28.854 29.700 0.094 0.000 0.797 92 E HN 0.482 nan 8.360 nan 0.000 0.491 93 T N -2.349 112.307 114.554 0.169 0.000 2.778 93 T HA -0.104 4.196 4.350 -0.083 0.000 0.269 93 T C 1.493 176.333 174.700 0.234 0.000 1.050 93 T CA 1.639 63.839 62.100 0.168 0.000 1.137 93 T CB -0.756 68.203 68.868 0.152 0.000 0.860 93 T HN 0.525 nan 8.240 nan 0.000 0.468 94 G N 2.012 111.035 108.800 0.372 0.000 2.212 94 G HA2 -0.270 3.640 3.960 -0.083 0.000 0.255 94 G HA3 -0.270 3.640 3.960 -0.083 0.000 0.255 94 G C -0.203 174.871 174.900 0.290 0.000 1.062 94 G CA 0.284 45.682 45.100 0.497 0.000 0.815 94 G HN 1.059 nan 8.290 nan 0.000 0.497 95 K N 0.082 120.677 120.400 0.326 0.000 2.292 95 K HA 0.694 4.965 4.320 -0.083 0.000 0.257 95 K C -2.727 174.041 176.600 0.279 0.000 0.940 95 K CA -2.490 53.952 56.287 0.259 0.000 0.811 95 K CB 2.870 35.477 32.500 0.179 0.000 1.120 95 K HN -0.021 nan 8.250 nan 0.000 0.428 96 P HA -0.019 nan 4.420 nan 0.000 0.264 96 P C 0.462 177.829 177.300 0.112 0.000 1.193 96 P CA -0.035 63.111 63.100 0.077 0.000 0.763 96 P CB 0.279 31.891 31.700 -0.147 0.000 0.810 97 I N 0.513 121.172 120.570 0.149 0.000 3.251 97 I HA 0.187 4.308 4.170 -0.083 0.000 0.277 97 I C 0.511 176.771 176.117 0.238 0.000 1.268 97 I CA 0.643 62.039 61.300 0.160 0.000 1.449 97 I CB -0.466 37.614 38.000 0.133 0.000 1.083 97 I HN 0.175 nan 8.210 nan 0.000 0.464 98 Y N 0.411 120.741 120.300 0.049 0.000 2.677 98 Y HA 0.393 4.894 4.550 -0.082 0.000 0.334 98 Y C -0.400 175.503 175.900 0.005 0.000 1.196 98 Y CA -1.338 56.798 58.100 0.060 0.000 1.059 98 Y CB 0.891 39.422 38.460 0.118 0.000 1.315 98 Y HN -0.140 nan 8.280 nan 0.000 0.455 99 N N 1.263 119.581 118.700 -0.637 0.000 2.202 99 N HA 0.297 4.988 4.740 -0.083 0.000 0.218 99 N C -0.725 174.751 175.510 -0.056 0.000 1.328 99 N CA 0.907 53.764 53.050 -0.321 0.000 0.884 99 N CB 0.330 38.577 38.487 -0.401 0.000 1.106 99 N HN 0.707 nan 8.380 nan 0.000 0.439 100 A N 0.714 123.486 122.820 -0.078 0.000 2.331 100 A HA 0.452 4.723 4.320 -0.083 0.000 0.283 100 A C 0.242 177.795 177.584 -0.052 0.000 1.142 100 A CA -0.475 51.532 52.037 -0.051 0.000 0.812 100 A CB -0.077 18.874 19.000 -0.081 0.000 1.074 100 A HN 0.580 nan 8.150 nan 0.000 0.497 101 I N 3.672 124.219 120.570 -0.038 0.000 2.291 101 I HA 0.120 4.240 4.170 -0.083 0.000 0.292 101 I C -0.042 175.983 176.117 -0.154 0.000 1.064 101 I CA -0.432 60.790 61.300 -0.130 0.000 1.269 101 I CB 0.861 38.750 38.000 -0.185 0.000 1.418 101 I HN 0.376 nan 8.210 nan 0.000 0.485 102 V N 6.804 126.539 119.914 -0.298 0.000 2.928 102 V HA -0.154 3.916 4.120 -0.083 0.000 0.307 102 V C 1.389 177.333 176.094 -0.250 0.000 1.105 102 V CA 0.044 62.121 62.300 -0.371 0.000 1.223 102 V CB 0.121 31.517 31.823 -0.713 0.000 0.930 102 V HN 0.902 nan 8.190 nan 0.000 0.499 103 W N 2.222 123.468 121.300 -0.091 0.000 2.338 103 W HA -0.197 4.423 4.660 -0.068 0.000 0.304 103 W C 1.648 178.087 176.519 -0.133 0.000 1.212 103 W CA 1.191 58.511 57.345 -0.042 0.000 1.264 103 W CB -1.113 28.403 29.460 0.093 0.000 1.142 103 W HN 0.657 nan 8.180 nan 0.000 0.512 104 Q N 0.947 120.309 119.800 -0.730 0.000 2.096 104 Q HA -0.195 4.096 4.340 -0.083 0.000 0.208 104 Q C 1.604 177.326 176.000 -0.464 0.000 0.993 104 Q CA 1.596 56.923 55.803 -0.794 0.000 0.862 104 Q CB -0.684 27.507 28.738 -0.913 0.000 0.915 104 Q HN 0.204 nan 8.270 nan 0.000 0.416 105 C N 1.511 120.589 119.300 -0.370 0.000 2.133 105 C HA -0.159 4.251 4.460 -0.083 0.000 0.391 105 C C 1.398 176.225 174.990 -0.272 0.000 1.507 105 C CA 0.294 59.134 59.018 -0.297 0.000 1.498 105 C CB -0.055 27.464 27.740 -0.368 0.000 2.583 105 C HN 0.424 nan 8.230 nan 0.000 0.570 106 R N 3.909 124.272 120.500 -0.227 0.000 2.404 106 R HA 0.054 4.344 4.340 -0.083 0.000 0.237 106 R C 2.267 178.442 176.300 -0.209 0.000 0.907 106 R CA 0.139 56.151 56.100 -0.146 0.000 1.063 106 R CB -0.435 29.867 30.300 0.004 0.000 1.134 106 R HN 0.890 nan 8.270 nan 0.000 0.529 107 R N 1.518 121.680 120.500 -0.563 0.000 2.294 107 R HA -0.111 4.179 4.340 -0.083 0.000 0.250 107 R C 0.376 176.469 176.300 -0.345 0.000 1.181 107 R CA 1.985 57.662 56.100 -0.705 0.000 1.016 107 R CB -0.724 28.384 30.300 -1.985 0.000 0.869 107 R HN 0.020 nan 8.270 nan 0.000 0.476 108 T N -3.000 111.401 114.554 -0.255 0.000 3.186 108 T HA 0.501 4.802 4.350 -0.083 0.000 0.257 108 T C 1.675 176.393 174.700 0.030 0.000 1.029 108 T CA 0.126 62.193 62.100 -0.055 0.000 0.916 108 T CB 0.852 69.693 68.868 -0.045 0.000 1.041 108 T HN 0.299 nan 8.240 nan 0.000 0.562 109 A N 2.424 125.251 122.820 0.011 0.000 1.865 109 A HA -0.176 4.094 4.320 -0.083 0.000 0.217 109 A C 2.230 179.874 177.584 0.100 0.000 1.191 109 A CA 2.098 54.142 52.037 0.012 0.000 0.623 109 A CB -0.951 17.993 19.000 -0.094 0.000 0.826 109 A HN 0.614 nan 8.150 nan 0.000 0.444 110 E N 0.240 120.542 120.200 0.171 0.000 2.082 110 E HA -0.260 4.040 4.350 -0.083 0.000 0.215 110 E C 1.732 178.521 176.600 0.315 0.000 1.048 110 E CA 2.370 58.906 56.400 0.227 0.000 0.869 110 E CB -0.492 29.378 29.700 0.283 0.000 0.773 110 E HN 0.626 nan 8.360 nan 0.000 0.466 111 I N 0.306 121.064 120.570 0.314 0.000 2.194 111 I HA -0.353 3.768 4.170 -0.083 0.000 0.246 111 I C 2.438 178.708 176.117 0.255 0.000 1.093 111 I CA 1.249 62.746 61.300 0.327 0.000 1.355 111 I CB -0.573 37.539 38.000 0.188 0.000 1.046 111 I HN 0.379 nan 8.210 nan 0.000 0.413 112 C N 0.783 120.174 119.300 0.152 0.000 2.422 112 C HA -0.080 4.330 4.460 -0.083 0.000 0.286 112 C C 2.559 177.601 174.990 0.086 0.000 1.412 112 C CA 0.346 59.429 59.018 0.109 0.000 1.786 112 C CB -1.181 26.605 27.740 0.077 0.000 1.835 112 C HN 0.489 nan 8.230 nan 0.000 0.533 113 E N 0.754 120.992 120.200 0.063 0.000 2.072 113 E HA -0.127 4.174 4.350 -0.083 0.000 0.190 113 E C 1.651 178.195 176.600 -0.094 0.000 0.982 113 E CA 1.318 57.685 56.400 -0.055 0.000 0.803 113 E CB -0.574 29.044 29.700 -0.137 0.000 0.755 113 E HN 0.736 nan 8.360 nan 0.000 0.453 114 H N 0.247 119.350 119.070 0.056 0.000 2.422 114 H HA -0.111 4.395 4.556 -0.083 0.000 0.298 114 H C 1.810 177.161 175.328 0.038 0.000 1.098 114 H CA 0.808 56.883 56.048 0.045 0.000 1.315 114 H CB 0.091 29.878 29.762 0.041 0.000 1.382 114 H HN 0.008 nan 8.280 nan 0.000 0.523 115 L N 1.121 122.440 121.223 0.161 0.000 1.961 115 L HA -0.153 4.138 4.340 -0.083 0.000 0.210 115 L C 2.090 179.005 176.870 0.074 0.000 1.072 115 L CA 1.725 56.629 54.840 0.105 0.000 0.749 115 L CB -0.954 41.164 42.059 0.099 0.000 0.889 115 L HN 0.221 nan 8.230 nan 0.000 0.432 116 K N -0.523 119.915 120.400 0.063 0.000 2.015 116 K HA -0.283 3.987 4.320 -0.083 0.000 0.216 116 K C 2.117 178.743 176.600 0.042 0.000 1.052 116 K CA 1.952 58.270 56.287 0.053 0.000 0.937 116 K CB -0.456 32.076 32.500 0.052 0.000 0.719 116 K HN 0.115 nan 8.250 nan 0.000 0.446 117 R N 1.682 122.199 120.500 0.029 0.000 2.119 117 R HA -0.188 4.103 4.340 -0.083 0.000 0.246 117 R C 0.688 177.009 176.300 0.034 0.000 1.146 117 R CA 2.242 58.356 56.100 0.022 0.000 0.962 117 R CB -0.239 30.059 30.300 -0.002 0.000 0.863 117 R HN 0.145 nan 8.270 nan 0.000 0.442 118 D N -0.730 119.697 120.400 0.045 0.000 2.344 118 D HA 0.164 4.754 4.640 -0.083 0.000 0.242 118 D C 0.690 177.002 176.300 0.021 0.000 1.159 118 D CA 0.993 55.014 54.000 0.034 0.000 0.859 118 D CB 0.301 41.123 40.800 0.036 0.000 0.925 118 D HN 0.552 nan 8.370 nan 0.000 0.510 119 G N 0.274 109.091 108.800 0.028 0.000 2.155 119 G HA2 -0.348 3.563 3.960 -0.083 0.000 0.257 119 G HA3 -0.348 3.563 3.960 -0.083 0.000 0.257 119 G C 1.006 175.929 174.900 0.038 0.000 0.983 119 G CA 0.361 45.478 45.100 0.028 0.000 0.676 119 G HN 0.463 nan 8.290 nan 0.000 0.528 120 L N 0.215 121.465 121.223 0.045 0.000 2.552 120 L HA 0.167 4.457 4.340 -0.083 0.000 0.227 120 L C 2.443 179.381 176.870 0.113 0.000 1.146 120 L CA 0.982 55.866 54.840 0.073 0.000 0.858 120 L CB -0.136 41.959 42.059 0.060 0.000 0.969 120 L HN 0.375 nan 8.230 nan 0.000 0.451 121 E N 0.904 121.153 120.200 0.082 0.000 2.086 121 E HA -0.300 4.000 4.350 -0.083 0.000 0.200 121 E C 1.356 178.002 176.600 0.076 0.000 1.012 121 E CA 1.999 58.442 56.400 0.071 0.000 0.812 121 E CB 0.100 29.835 29.700 0.057 0.000 0.743 121 E HN 0.477 nan 8.360 nan 0.000 0.453 122 D N -0.742 119.708 120.400 0.083 0.000 2.104 122 D HA -0.167 4.424 4.640 -0.083 0.000 0.194 122 D C 1.763 178.125 176.300 0.103 0.000 0.994 122 D CA 1.030 55.077 54.000 0.078 0.000 0.830 122 D CB -0.541 40.297 40.800 0.064 0.000 0.959 122 D HN 0.296 nan 8.370 nan 0.000 0.452 123 Y N 1.486 121.788 120.300 0.003 0.000 2.089 123 Y HA -0.165 4.335 4.550 -0.083 0.000 0.282 123 Y C 2.311 178.213 175.900 0.003 0.000 1.139 123 Y CA 1.408 59.510 58.100 0.003 0.000 1.123 123 Y CB -0.318 38.146 38.460 0.006 0.000 0.980 123 Y HN -0.100 nan 8.280 nan 0.000 0.493 124 I N 0.253 120.946 120.570 0.204 0.000 2.248 124 I HA -0.358 3.763 4.170 -0.083 0.000 0.248 124 I C 2.487 178.577 176.117 -0.045 0.000 1.107 124 I CA 1.936 63.280 61.300 0.074 0.000 1.373 124 I CB -0.746 37.314 38.000 0.099 0.000 1.055 124 I HN 0.257 nan 8.210 nan 0.000 0.418 125 R N 0.935 121.422 120.500 -0.023 0.000 2.092 125 R HA -0.088 4.202 4.340 -0.083 0.000 0.231 125 R C 2.355 178.613 176.300 -0.069 0.000 1.119 125 R CA 1.693 57.765 56.100 -0.047 0.000 0.970 125 R CB 0.053 30.344 30.300 -0.016 0.000 0.864 125 R HN 0.270 nan 8.270 nan 0.000 0.440 126 S N -0.241 115.402 115.700 -0.095 0.000 2.456 126 S HA 0.058 4.478 4.470 -0.083 0.000 0.224 126 S C 1.157 175.697 174.600 -0.101 0.000 1.035 126 S CA 0.848 58.987 58.200 -0.102 0.000 0.940 126 S CB 0.013 63.159 63.200 -0.089 0.000 0.799 126 S HN 0.462 nan 8.310 nan 0.000 0.508 127 N N 1.483 120.025 118.700 -0.263 0.000 2.305 127 N HA -0.024 4.667 4.740 -0.083 0.000 0.179 127 N C 1.911 177.351 175.510 -0.115 0.000 1.019 127 N CA 1.414 54.343 53.050 -0.202 0.000 0.869 127 N CB -0.442 37.721 38.487 -0.541 0.000 1.000 127 N HN 0.497 nan 8.380 nan 0.000 0.431 128 T N -2.644 111.821 114.554 -0.148 0.000 3.009 128 T HA 0.237 4.537 4.350 -0.083 0.000 0.258 128 T C 1.680 176.305 174.700 -0.126 0.000 1.063 128 T CA 1.005 63.041 62.100 -0.106 0.000 1.139 128 T CB -0.238 68.576 68.868 -0.090 0.000 0.890 128 T HN 0.318 nan 8.240 nan 0.000 0.471 129 G N 1.108 109.835 108.800 -0.121 0.000 2.176 129 G HA2 -0.167 3.743 3.960 -0.083 0.000 0.253 129 G HA3 -0.167 3.743 3.960 -0.083 0.000 0.253 129 G C -0.039 174.772 174.900 -0.149 0.000 0.979 129 G CA 0.309 45.343 45.100 -0.110 0.000 0.641 129 G HN 0.653 nan 8.290 nan 0.000 0.530 130 L N 0.377 121.462 121.223 -0.229 0.000 2.360 130 L HA 0.692 4.983 4.340 -0.083 0.000 0.271 130 L C 0.814 177.571 176.870 -0.188 0.000 1.057 130 L CA -1.092 53.531 54.840 -0.361 0.000 0.803 130 L CB 1.638 43.259 42.059 -0.730 0.000 1.207 130 L HN -0.062 nan 8.230 nan 0.000 0.445 131 V N 2.583 122.401 119.914 -0.160 0.000 2.644 131 V HA 0.292 4.362 4.120 -0.083 0.000 0.295 131 V C 0.343 176.432 176.094 -0.009 0.000 1.053 131 V CA -0.488 61.706 62.300 -0.175 0.000 0.987 131 V CB 1.982 33.451 31.823 -0.589 0.000 1.006 131 V HN 0.436 nan 8.190 nan 0.000 0.472 132 I N 5.079 125.651 120.570 0.004 0.000 2.436 132 I HA 0.300 4.420 4.170 -0.083 0.000 0.289 132 I C 0.099 176.264 176.117 0.080 0.000 1.083 132 I CA 0.668 62.017 61.300 0.081 0.000 1.372 132 I CB 0.090 38.134 38.000 0.073 0.000 1.408 132 I HN 0.643 nan 8.210 nan 0.000 0.516 133 D N 8.036 128.514 120.400 0.130 0.000 2.671 133 D HA 0.257 4.848 4.640 -0.083 0.000 0.273 133 D C -2.546 173.803 176.300 0.082 0.000 1.264 133 D CA -1.207 52.857 54.000 0.108 0.000 0.788 133 D CB 3.040 43.921 40.800 0.134 0.000 1.324 133 D HN 0.051 nan 8.370 nan 0.000 0.424 134 P HA 0.077 nan 4.420 nan 0.000 0.257 134 P C 0.766 178.052 177.300 -0.025 0.000 1.325 134 P CA 0.010 63.103 63.100 -0.010 0.000 0.850 134 P CB -0.217 31.442 31.700 -0.067 0.000 1.324 135 Y N 1.307 121.458 120.300 -0.249 0.000 2.133 135 Y HA -0.040 4.458 4.550 -0.087 0.000 0.287 135 Y C 0.639 176.284 175.900 -0.424 0.000 1.134 135 Y CA 0.114 57.954 58.100 -0.433 0.000 1.133 135 Y CB -1.101 36.909 38.460 -0.750 0.000 0.987 135 Y HN -0.230 nan 8.280 nan 0.000 0.502 136 F N 0.257 120.253 119.950 0.078 0.000 2.406 136 F HA 0.199 4.679 4.527 -0.078 0.000 0.327 136 F C 1.962 177.754 175.800 -0.013 0.000 1.153 136 F CA 0.125 58.084 58.000 -0.069 0.000 1.218 136 F CB 0.132 39.083 39.000 -0.082 0.000 1.215 136 F HN -0.173 nan 8.300 nan 0.000 0.570 137 S N 0.609 116.432 115.700 0.205 0.000 2.383 137 S HA -0.154 4.266 4.470 -0.083 0.000 0.229 137 S C 2.254 176.873 174.600 0.032 0.000 1.030 137 S CA 0.922 59.198 58.200 0.126 0.000 1.002 137 S CB -1.224 62.101 63.200 0.209 0.000 0.829 137 S HN 0.925 nan 8.310 nan 0.000 0.467 138 G N 2.856 111.680 108.800 0.039 0.000 2.863 138 G HA2 -0.393 3.517 3.960 -0.083 0.000 0.217 138 G HA3 -0.393 3.517 3.960 -0.083 0.000 0.217 138 G C 1.714 176.602 174.900 -0.020 0.000 1.315 138 G CA 2.908 47.997 45.100 -0.019 0.000 0.796 138 G HN 0.657 nan 8.290 nan 0.000 0.669 139 T N -0.130 114.444 114.554 0.034 0.000 2.684 139 T HA -0.275 4.026 4.350 -0.083 0.000 0.267 139 T C 2.101 176.836 174.700 0.059 0.000 1.032 139 T CA 2.182 64.313 62.100 0.053 0.000 1.155 139 T CB -0.511 68.397 68.868 0.066 0.000 0.857 139 T HN 0.512 nan 8.240 nan 0.000 0.457 140 K N 0.757 121.165 120.400 0.012 0.000 2.015 140 K HA -0.089 4.182 4.320 -0.083 0.000 0.216 140 K C 2.465 179.099 176.600 0.055 0.000 1.052 140 K CA 1.763 58.046 56.287 -0.006 0.000 0.937 140 K CB -0.933 31.554 32.500 -0.021 0.000 0.719 140 K HN 0.266 nan 8.250 nan 0.000 0.446 141 V N 1.953 121.860 119.914 -0.012 0.000 2.219 141 V HA -0.349 3.721 4.120 -0.083 0.000 0.248 141 V C 2.461 178.548 176.094 -0.013 0.000 1.053 141 V CA 2.318 64.581 62.300 -0.062 0.000 1.009 141 V CB -0.599 31.056 31.823 -0.281 0.000 0.636 141 V HN 0.418 nan 8.190 nan 0.000 0.445 142 K N -1.025 119.360 120.400 -0.024 0.000 2.089 142 K HA -0.307 3.963 4.320 -0.083 0.000 0.210 142 K C 1.986 178.623 176.600 0.061 0.000 1.048 142 K CA 2.438 58.719 56.287 -0.009 0.000 0.926 142 K CB -0.490 32.006 32.500 -0.007 0.000 0.714 142 K HN 0.579 nan 8.250 nan 0.000 0.448 143 W N 1.204 122.468 121.300 -0.060 0.000 2.329 143 W HA -0.246 4.371 4.660 -0.072 0.000 0.324 143 W C 1.649 178.197 176.519 0.048 0.000 1.222 143 W CA 2.177 59.490 57.345 -0.052 0.000 1.270 143 W CB -0.430 28.880 29.460 -0.249 0.000 1.167 143 W HN 0.065 nan 8.180 nan 0.000 0.467 144 I N 0.408 121.179 120.570 0.334 0.000 2.093 144 I HA -0.446 3.675 4.170 -0.083 0.000 0.239 144 I C 2.479 178.572 176.117 -0.039 0.000 1.026 144 I CA 1.702 63.071 61.300 0.115 0.000 1.295 144 I CB -1.559 36.501 38.000 0.100 0.000 1.007 144 I HN 0.061 nan 8.210 nan 0.000 0.401 145 L N 0.339 121.542 121.223 -0.034 0.000 1.997 145 L HA -0.343 3.948 4.340 -0.083 0.000 0.227 145 L C 2.292 179.061 176.870 -0.168 0.000 1.087 145 L CA 2.224 57.010 54.840 -0.090 0.000 0.797 145 L CB -1.659 40.346 42.059 -0.090 0.000 0.902 145 L HN 0.411 nan 8.230 nan 0.000 0.441 146 D N -1.740 118.526 120.400 -0.224 0.000 2.265 146 D HA -0.174 4.416 4.640 -0.083 0.000 0.208 146 D C 1.866 177.694 176.300 -0.787 0.000 0.977 146 D CA 1.132 54.864 54.000 -0.448 0.000 0.871 146 D CB -0.062 40.417 40.800 -0.535 0.000 0.925 146 D HN 0.566 nan 8.370 nan 0.000 0.485 147 H N -1.159 117.613 119.070 -0.496 0.000 2.595 147 H HA 0.193 4.701 4.556 -0.080 0.000 0.265 147 H C 0.157 175.311 175.328 -0.291 0.000 0.953 147 H CA 0.013 55.739 56.048 -0.537 0.000 1.197 147 H CB 0.752 29.863 29.762 -1.085 0.000 1.438 147 H HN -0.141 nan 8.280 nan 0.000 0.531 148 V N 1.826 121.648 119.914 -0.155 0.000 2.328 148 V HA 0.030 4.100 4.120 -0.083 0.000 0.278 148 V C 1.242 177.284 176.094 -0.087 0.000 1.021 148 V CA -0.478 61.782 62.300 -0.068 0.000 0.838 148 V CB 1.703 33.515 31.823 -0.017 0.000 0.999 148 V HN 0.364 nan 8.190 nan 0.000 0.447 149 E N 4.365 124.523 120.200 -0.069 0.000 2.237 149 E HA -0.293 4.007 4.350 -0.083 0.000 0.249 149 E C 1.619 178.176 176.600 -0.071 0.000 1.035 149 E CA 2.486 58.844 56.400 -0.070 0.000 0.992 149 E CB -0.063 29.613 29.700 -0.041 0.000 0.899 149 E HN 0.888 nan 8.360 nan 0.000 0.525 150 G N -0.675 108.095 108.800 -0.049 0.000 3.936 150 G HA2 0.224 4.134 3.960 -0.083 0.000 0.296 150 G HA3 0.224 4.134 3.960 -0.083 0.000 0.296 150 G C 1.056 175.927 174.900 -0.048 0.000 1.121 150 G CA 0.446 45.517 45.100 -0.049 0.000 0.899 150 G HN 0.145 nan 8.290 nan 0.000 0.542 151 S N 0.871 116.538 115.700 -0.055 0.000 2.378 151 S HA -0.223 4.197 4.470 -0.083 0.000 0.221 151 S C 2.258 176.820 174.600 -0.063 0.000 1.037 151 S CA 1.096 59.264 58.200 -0.054 0.000 1.069 151 S CB -0.282 62.882 63.200 -0.060 0.000 1.006 151 S HN 0.456 nan 8.310 nan 0.000 0.423 152 R N 1.113 121.567 120.500 -0.076 0.000 2.140 152 R HA -0.175 4.115 4.340 -0.083 0.000 0.250 152 R C 2.396 178.656 176.300 -0.066 0.000 1.150 152 R CA 1.730 57.783 56.100 -0.078 0.000 0.966 152 R CB -0.272 29.977 30.300 -0.085 0.000 0.869 152 R HN 0.430 nan 8.270 nan 0.000 0.445 153 E N 0.036 120.201 120.200 -0.059 0.000 2.023 153 E HA -0.216 4.084 4.350 -0.083 0.000 0.196 153 E C 2.080 178.654 176.600 -0.043 0.000 1.003 153 E CA 1.435 57.807 56.400 -0.048 0.000 0.809 153 E CB -0.241 29.434 29.700 -0.043 0.000 0.755 153 E HN 0.438 nan 8.360 nan 0.000 0.449 154 R N 0.595 121.070 120.500 -0.042 0.000 2.115 154 R HA 0.015 4.305 4.340 -0.083 0.000 0.230 154 R C 2.258 178.527 176.300 -0.052 0.000 1.111 154 R CA 0.967 57.044 56.100 -0.039 0.000 0.976 154 R CB -0.315 29.966 30.300 -0.033 0.000 0.870 154 R HN 0.091 nan 8.270 nan 0.000 0.445 155 A N 0.834 123.616 122.820 -0.064 0.000 2.172 155 A HA -0.109 4.162 4.320 -0.083 0.000 0.216 155 A C 1.964 179.504 177.584 -0.074 0.000 1.154 155 A CA 1.026 53.015 52.037 -0.080 0.000 0.701 155 A CB -0.170 18.770 19.000 -0.100 0.000 0.789 155 A HN 0.195 nan 8.150 nan 0.000 0.465 156 R N -1.777 118.687 120.500 -0.060 0.000 2.142 156 R HA 0.064 4.354 4.340 -0.083 0.000 0.204 156 R C 2.255 178.532 176.300 -0.039 0.000 1.059 156 R CA 0.724 56.794 56.100 -0.050 0.000 1.055 156 R CB -0.010 30.262 30.300 -0.046 0.000 0.976 156 R HN 0.382 nan 8.270 nan 0.000 0.483 157 R N 1.038 121.516 120.500 -0.036 0.000 2.416 157 R HA -0.001 4.289 4.340 -0.083 0.000 0.205 157 R C 1.300 177.585 176.300 -0.026 0.000 1.150 157 R CA 1.072 57.156 56.100 -0.027 0.000 1.139 157 R CB -1.922 28.364 30.300 -0.023 0.000 0.861 157 R HN 0.555 nan 8.270 nan 0.000 0.480 158 G N 0.286 109.065 108.800 -0.035 0.000 2.228 158 G HA2 -0.423 3.488 3.960 -0.083 0.000 0.270 158 G HA3 -0.423 3.488 3.960 -0.083 0.000 0.270 158 G C 1.060 175.932 174.900 -0.047 0.000 0.976 158 G CA 0.748 45.826 45.100 -0.037 0.000 0.636 158 G HN 0.808 nan 8.290 nan 0.000 0.542 159 E N -0.219 119.955 120.200 -0.044 0.000 2.482 159 E HA 0.219 4.519 4.350 -0.083 0.000 0.196 159 E C 0.885 177.435 176.600 -0.084 0.000 1.047 159 E CA 0.256 56.632 56.400 -0.040 0.000 0.869 159 E CB 0.128 29.818 29.700 -0.017 0.000 0.836 159 E HN 0.558 nan 8.360 nan 0.000 0.520 160 L N 1.531 122.674 121.223 -0.134 0.000 2.365 160 L HA 0.475 4.766 4.340 -0.083 0.000 0.273 160 L C -0.428 176.225 176.870 -0.362 0.000 1.000 160 L CA -0.806 53.901 54.840 -0.222 0.000 0.819 160 L CB 2.021 43.987 42.059 -0.154 0.000 1.284 160 L HN 0.009 nan 8.230 nan 0.000 0.418 161 L N 2.620 123.429 121.223 -0.690 0.000 2.334 161 L HA 0.515 4.805 4.340 -0.083 0.000 0.276 161 L C -0.994 175.296 176.870 -0.966 0.000 1.014 161 L CA -0.589 53.657 54.840 -0.989 0.000 0.815 161 L CB 2.277 43.295 42.059 -1.734 0.000 1.268 161 L HN 0.411 nan 8.230 nan 0.000 0.428 162 F N 1.845 121.434 119.950 -0.602 0.000 2.444 162 F HA 0.797 5.273 4.527 -0.084 0.000 0.342 162 F C -0.036 175.693 175.800 -0.119 0.000 1.121 162 F CA -0.709 57.085 58.000 -0.344 0.000 0.997 162 F CB 1.482 40.355 39.000 -0.211 0.000 1.130 162 F HN 0.308 nan 8.300 nan 0.000 0.454 163 G N 3.333 111.539 108.800 -0.989 0.000 2.696 163 G HA2 0.507 4.418 3.960 -0.083 0.000 0.295 163 G HA3 0.507 4.418 3.960 -0.083 0.000 0.295 163 G C -0.877 173.696 174.900 -0.545 0.000 1.398 163 G CA -0.379 44.231 45.100 -0.816 0.000 0.920 163 G HN 0.832 nan 8.290 nan 0.000 0.492 164 T N -1.490 112.822 114.554 -0.403 0.000 3.018 164 T HA 0.368 4.669 4.350 -0.083 0.000 0.338 164 T C 1.345 176.040 174.700 -0.008 0.000 1.208 164 T CA 0.202 62.242 62.100 -0.101 0.000 0.963 164 T CB 0.576 69.432 68.868 -0.019 0.000 1.697 164 T HN 0.291 nan 8.240 nan 0.000 0.560 165 V N 1.748 121.682 119.914 0.033 0.000 2.825 165 V HA -0.006 4.065 4.120 -0.083 0.000 0.246 165 V C 2.461 178.610 176.094 0.091 0.000 1.068 165 V CA 1.286 63.642 62.300 0.094 0.000 1.088 165 V CB -0.741 31.150 31.823 0.113 0.000 0.733 165 V HN 0.914 nan 8.190 nan 0.000 0.468 166 D N 0.455 120.867 120.400 0.019 0.000 2.087 166 D HA -0.227 4.364 4.640 -0.083 0.000 0.192 166 D C 1.922 178.220 176.300 -0.005 0.000 0.993 166 D CA 2.180 56.170 54.000 -0.016 0.000 0.828 166 D CB -1.222 39.526 40.800 -0.086 0.000 0.968 166 D HN 0.352 nan 8.370 nan 0.000 0.448 167 T N -0.390 114.152 114.554 -0.019 0.000 2.760 167 T HA -0.195 4.106 4.350 -0.083 0.000 0.269 167 T C 1.353 176.145 174.700 0.153 0.000 1.047 167 T CA 1.395 63.514 62.100 0.032 0.000 1.139 167 T CB -0.494 68.341 68.868 -0.055 0.000 0.855 167 T HN 0.477 nan 8.240 nan 0.000 0.471 168 W N 0.892 122.118 121.300 -0.124 0.000 2.863 168 W HA 0.202 4.812 4.660 -0.084 0.000 0.258 168 W C 1.191 177.523 176.519 -0.311 0.000 1.298 168 W CA -0.102 57.015 57.345 -0.379 0.000 1.451 168 W CB -0.316 28.847 29.460 -0.494 0.000 1.107 168 W HN 0.233 nan 8.180 nan 0.000 0.641 169 L N 0.674 121.850 121.223 -0.080 0.000 2.022 169 L HA -0.181 4.109 4.340 -0.083 0.000 0.204 169 L C 2.564 179.338 176.870 -0.161 0.000 1.076 169 L CA 1.225 55.986 54.840 -0.132 0.000 0.749 169 L CB -0.935 41.170 42.059 0.077 0.000 0.903 169 L HN -0.195 nan 8.230 nan 0.000 0.439 170 I N -0.974 119.581 120.570 -0.025 0.000 2.151 170 I HA -0.381 3.739 4.170 -0.083 0.000 0.243 170 I C 2.355 178.487 176.117 0.026 0.000 1.080 170 I CA 2.063 63.371 61.300 0.015 0.000 1.339 170 I CB -0.265 37.752 38.000 0.029 0.000 1.039 170 I HN 0.391 nan 8.210 nan 0.000 0.409 171 W N 1.587 122.770 121.300 -0.195 0.000 2.358 171 W HA -0.234 4.377 4.660 -0.082 0.000 0.303 171 W C 2.325 178.577 176.519 -0.446 0.000 1.208 171 W CA 1.010 58.235 57.345 -0.200 0.000 1.274 171 W CB 0.097 29.537 29.460 -0.034 0.000 1.138 171 W HN -0.173 nan 8.180 nan 0.000 0.515 172 K N 0.497 120.739 120.400 -0.264 0.000 2.280 172 K HA -0.130 4.141 4.320 -0.083 0.000 0.202 172 K C 1.617 177.846 176.600 -0.618 0.000 1.047 172 K CA 1.835 57.592 56.287 -0.884 0.000 0.942 172 K CB -0.696 30.460 32.500 -2.240 0.000 0.739 172 K HN 0.517 nan 8.250 nan 0.000 0.457 173 M N -1.224 118.202 119.600 -0.290 0.000 2.371 173 M HA 0.115 4.545 4.480 -0.083 0.000 0.246 173 M C 1.020 177.273 176.300 -0.079 0.000 1.103 173 M CA 0.579 55.854 55.300 -0.042 0.000 1.010 173 M CB 0.143 32.820 32.600 0.128 0.000 1.457 173 M HN -0.123 nan 8.290 nan 0.000 0.486 174 T N -3.494 110.957 114.554 -0.172 0.000 3.084 174 T HA 0.222 4.523 4.350 -0.083 0.000 0.270 174 T C 0.534 175.043 174.700 -0.318 0.000 1.008 174 T CA -0.327 61.666 62.100 -0.178 0.000 0.900 174 T CB 0.014 68.805 68.868 -0.129 0.000 1.084 174 T HN 0.530 nan 8.240 nan 0.000 0.538 175 Q N 0.466 120.007 119.800 -0.432 0.000 2.481 175 Q HA -0.231 4.059 4.340 -0.083 0.000 0.258 175 Q C 1.142 176.637 176.000 -0.842 0.000 0.961 175 Q CA 0.788 56.264 55.803 -0.545 0.000 1.121 175 Q CB -2.549 26.002 28.738 -0.313 0.000 1.503 175 Q HN 1.300 nan 8.270 nan 0.000 0.544 176 G N -0.321 107.715 108.800 -1.273 0.000 2.141 176 G HA2 -0.348 3.562 3.960 -0.083 0.000 0.231 176 G HA3 -0.348 3.562 3.960 -0.083 0.000 0.231 176 G C 0.793 175.273 174.900 -0.700 0.000 0.984 176 G CA 0.516 44.556 45.100 -1.766 0.000 0.660 176 G HN 0.390 nan 8.290 nan 0.000 0.525 177 R N -0.475 119.769 120.500 -0.428 0.000 2.075 177 R HA 0.181 4.472 4.340 -0.083 0.000 0.230 177 R C 1.741 177.995 176.300 -0.076 0.000 1.140 177 R CA 1.801 57.788 56.100 -0.189 0.000 0.928 177 R CB -0.347 29.880 30.300 -0.123 0.000 0.834 177 R HN 0.847 nan 8.270 nan 0.000 0.429 178 V N 0.652 120.549 119.914 -0.029 0.000 2.617 178 V HA 0.193 4.263 4.120 -0.083 0.000 0.298 178 V C -0.686 175.581 176.094 0.288 0.000 1.048 178 V CA -0.573 61.793 62.300 0.111 0.000 0.964 178 V CB 1.560 33.445 31.823 0.103 0.000 1.004 178 V HN 0.367 nan 8.190 nan 0.000 0.466 179 H N 4.770 123.984 119.070 0.238 0.000 2.448 179 H HA 0.586 5.091 4.556 -0.084 0.000 0.237 179 H C -1.514 173.903 175.328 0.149 0.000 1.391 179 H CA -0.285 55.946 56.048 0.305 0.000 1.477 179 H CB 1.519 31.471 29.762 0.316 0.000 1.520 179 H HN 0.645 nan 8.280 nan 0.000 0.502 180 V N 2.262 122.211 119.914 0.059 0.000 3.158 180 V HA 0.563 4.633 4.120 -0.083 0.000 0.315 180 V C -0.261 175.707 176.094 -0.209 0.000 1.148 180 V CA -0.271 61.966 62.300 -0.106 0.000 1.042 180 V CB 2.516 34.278 31.823 -0.103 0.000 1.101 180 V HN 0.682 nan 8.190 nan 0.000 0.448 181 T N 0.707 115.109 114.554 -0.254 0.000 2.754 181 T HA 0.434 4.734 4.350 -0.083 0.000 0.296 181 T C -2.004 172.467 174.700 -0.381 0.000 1.205 181 T CA -0.395 61.536 62.100 -0.280 0.000 1.009 181 T CB 1.673 70.431 68.868 -0.184 0.000 1.368 181 T HN 0.997 nan 8.240 nan 0.000 0.509 182 D N -0.268 119.905 120.400 -0.379 0.000 2.450 182 D HA 0.283 4.873 4.640 -0.083 0.000 0.238 182 D C 0.507 176.496 176.300 -0.520 0.000 1.020 182 D CA -0.502 53.219 54.000 -0.464 0.000 1.010 182 D CB 0.676 41.287 40.800 -0.314 0.000 1.342 182 D HN 0.456 nan 8.370 nan 0.000 0.530 183 Y N 0.425 120.541 120.300 -0.306 0.000 2.053 183 Y HA -0.271 4.229 4.550 -0.083 0.000 0.277 183 Y C 2.939 178.599 175.900 -0.400 0.000 1.159 183 Y CA 2.492 60.351 58.100 -0.403 0.000 1.125 183 Y CB -1.474 36.850 38.460 -0.226 0.000 0.969 183 Y HN 0.687 nan 8.280 nan 0.000 0.492 184 T N -1.081 113.414 114.554 -0.099 0.000 2.565 184 T HA -0.351 3.950 4.350 -0.083 0.000 0.265 184 T C 1.763 176.366 174.700 -0.162 0.000 1.082 184 T CA 2.363 64.394 62.100 -0.114 0.000 1.173 184 T CB -1.073 67.741 68.868 -0.089 0.000 0.864 184 T HN 0.434 nan 8.240 nan 0.000 0.425 185 N N 1.779 120.370 118.700 -0.181 0.000 2.039 185 N HA 0.129 4.820 4.740 -0.083 0.000 0.193 185 N C 2.453 177.849 175.510 -0.189 0.000 1.044 185 N CA 1.417 54.373 53.050 -0.158 0.000 0.847 185 N CB -0.696 37.712 38.487 -0.131 0.000 1.030 185 N HN 0.613 nan 8.380 nan 0.000 0.422 186 A N 0.559 123.181 122.820 -0.330 0.000 2.009 186 A HA -0.266 4.004 4.320 -0.083 0.000 0.222 186 A C 2.120 179.434 177.584 -0.449 0.000 1.175 186 A CA 2.234 53.984 52.037 -0.478 0.000 0.651 186 A CB -1.153 17.239 19.000 -1.015 0.000 0.815 186 A HN 0.483 nan 8.150 nan 0.000 0.459 187 S N -0.942 114.507 115.700 -0.418 0.000 2.547 187 S HA -0.062 4.358 4.470 -0.083 0.000 0.235 187 S C 1.358 175.888 174.600 -0.117 0.000 0.980 187 S CA 0.777 58.888 58.200 -0.148 0.000 0.941 187 S CB -0.257 62.886 63.200 -0.096 0.000 0.763 187 S HN 0.588 nan 8.310 nan 0.000 0.532 188 R N 1.066 121.504 120.500 -0.104 0.000 2.552 188 R HA 0.171 4.461 4.340 -0.083 0.000 0.314 188 R C 1.294 177.592 176.300 -0.004 0.000 1.041 188 R CA 0.797 56.824 56.100 -0.121 0.000 1.076 188 R CB 0.029 30.306 30.300 -0.038 0.000 1.290 188 R HN 0.737 nan 8.270 nan 0.000 0.563 189 T N -3.056 111.530 114.554 0.053 0.000 3.015 189 T HA 0.091 4.391 4.350 -0.083 0.000 0.250 189 T C 1.137 175.904 174.700 0.110 0.000 1.057 189 T CA -0.009 62.182 62.100 0.151 0.000 1.066 189 T CB 0.170 69.205 68.868 0.278 0.000 0.959 189 T HN 0.230 nan 8.240 nan 0.000 0.488 190 M N 0.345 119.970 119.600 0.042 0.000 2.620 190 M HA -0.139 4.292 4.480 -0.083 0.000 0.208 190 M C -0.670 175.701 176.300 0.119 0.000 0.468 190 M CA 0.498 55.811 55.300 0.023 0.000 0.603 190 M CB -1.488 31.123 32.600 0.018 0.000 2.246 190 M HN 0.447 nan 8.290 nan 0.000 0.753 191 L N -0.925 120.437 121.223 0.232 0.000 3.327 191 L HA 0.368 4.658 4.340 -0.083 0.000 0.299 191 L C -0.182 177.027 176.870 0.565 0.000 1.201 191 L CA -0.224 54.803 54.840 0.312 0.000 1.059 191 L CB 0.770 42.962 42.059 0.221 0.000 1.488 191 L HN 0.408 nan 8.230 nan 0.000 0.609 192 F N 1.643 121.756 119.950 0.272 0.000 2.449 192 F HA 0.424 4.902 4.527 -0.081 0.000 0.342 192 F C 0.177 175.961 175.800 -0.027 0.000 1.127 192 F CA -0.838 57.212 58.000 0.083 0.000 0.975 192 F CB 1.017 39.931 39.000 -0.144 0.000 1.146 192 F HN -0.161 nan 8.300 nan 0.000 0.444 193 N N 7.207 125.672 118.700 -0.392 0.000 2.430 193 N HA 0.066 4.757 4.740 -0.083 0.000 0.265 193 N C 1.055 176.286 175.510 -0.465 0.000 1.100 193 N CA -0.124 52.737 53.050 -0.315 0.000 0.961 193 N CB 0.826 39.191 38.487 -0.203 0.000 1.075 193 N HN 0.881 nan 8.380 nan 0.000 0.478 194 I N 1.527 121.921 120.570 -0.294 0.000 3.550 194 I HA -0.009 4.111 4.170 -0.083 0.000 0.295 194 I C -0.276 175.566 176.117 -0.458 0.000 1.291 194 I CA 0.563 61.690 61.300 -0.288 0.000 1.298 194 I CB -0.282 37.624 38.000 -0.157 0.000 1.026 194 I HN 0.457 nan 8.210 nan 0.000 0.491 195 H N -0.147 118.875 119.070 -0.080 0.000 2.326 195 H HA 0.128 4.635 4.556 -0.082 0.000 0.272 195 H C 2.055 177.318 175.328 -0.108 0.000 0.949 195 H CA 0.928 56.948 56.048 -0.047 0.000 1.175 195 H CB -0.067 29.649 29.762 -0.076 0.000 1.462 195 H HN 0.052 nan 8.280 nan 0.000 0.514 196 T N 0.703 115.260 114.554 0.004 0.000 2.759 196 T HA -0.100 4.201 4.350 -0.083 0.000 0.269 196 T C 0.155 174.721 174.700 -0.223 0.000 1.042 196 T CA 1.186 63.226 62.100 -0.100 0.000 1.140 196 T CB -0.322 68.463 68.868 -0.138 0.000 0.864 196 T HN 0.171 nan 8.240 nan 0.000 0.455 197 L N 1.446 122.437 121.223 -0.386 0.000 3.550 197 L HA -0.133 4.158 4.340 -0.083 0.000 0.523 197 L C -0.470 175.907 176.870 -0.821 0.000 1.312 197 L CA 0.663 55.169 54.840 -0.556 0.000 0.864 197 L CB -1.471 40.429 42.059 -0.265 0.000 1.592 197 L HN 0.431 nan 8.230 nan 0.000 0.859 198 D N -1.631 117.978 120.400 -1.319 0.000 2.742 198 D HA 0.300 4.890 4.640 -0.083 0.000 0.262 198 D C -0.872 175.035 176.300 -0.654 0.000 1.240 198 D CA -0.471 52.962 54.000 -0.945 0.000 0.752 198 D CB 0.595 41.193 40.800 -0.337 0.000 1.290 198 D HN 0.097 nan 8.370 nan 0.000 0.420 199 W N 1.471 122.694 121.300 -0.129 0.000 2.513 199 W HA 0.115 4.724 4.660 -0.085 0.000 0.339 199 W C 0.505 177.005 176.519 -0.031 0.000 1.257 199 W CA -0.168 57.178 57.345 0.002 0.000 1.280 199 W CB 0.050 29.557 29.460 0.079 0.000 1.214 199 W HN 0.276 nan 8.180 nan 0.000 0.567 200 D N 3.366 123.937 120.400 0.285 0.000 2.371 200 D HA -0.031 4.559 4.640 -0.083 0.000 0.256 200 D C 0.946 177.351 176.300 0.174 0.000 1.193 200 D CA 0.223 54.336 54.000 0.188 0.000 0.881 200 D CB 0.790 41.706 40.800 0.195 0.000 1.143 200 D HN 0.313 nan 8.370 nan 0.000 0.473 201 D N 3.108 123.590 120.400 0.138 0.000 2.137 201 D HA -0.114 4.477 4.640 -0.083 0.000 0.202 201 D C 1.562 177.902 176.300 0.067 0.000 0.970 201 D CA 0.555 54.610 54.000 0.092 0.000 0.837 201 D CB 0.279 41.120 40.800 0.068 0.000 0.981 201 D HN 0.428 nan 8.370 nan 0.000 0.475 202 K N 0.295 120.748 120.400 0.088 0.000 2.063 202 K HA -0.131 4.140 4.320 -0.083 0.000 0.208 202 K C 2.076 178.694 176.600 0.030 0.000 1.048 202 K CA 0.712 56.999 56.287 0.000 0.000 0.928 202 K CB -0.061 32.344 32.500 -0.157 0.000 0.713 202 K HN 0.013 nan 8.250 nan 0.000 0.442 203 M N 0.812 120.489 119.600 0.129 0.000 2.073 203 M HA -0.174 4.256 4.480 -0.083 0.000 0.258 203 M C 2.119 178.443 176.300 0.041 0.000 1.070 203 M CA 1.593 56.963 55.300 0.117 0.000 1.103 203 M CB -0.897 31.805 32.600 0.169 0.000 1.321 203 M HN 0.083 nan 8.290 nan 0.000 0.405 204 L N -1.250 119.989 121.223 0.025 0.000 2.217 204 L HA -0.136 4.155 4.340 -0.083 0.000 0.211 204 L C 2.262 179.109 176.870 -0.038 0.000 1.107 204 L CA 0.949 55.770 54.840 -0.033 0.000 0.783 204 L CB -0.760 41.271 42.059 -0.047 0.000 0.919 204 L HN 0.365 nan 8.230 nan 0.000 0.442 205 E N 0.594 120.782 120.200 -0.020 0.000 2.006 205 E HA -0.213 4.088 4.350 -0.083 0.000 0.192 205 E C 2.308 178.884 176.600 -0.040 0.000 0.993 205 E CA 1.555 57.935 56.400 -0.032 0.000 0.808 205 E CB -0.198 29.483 29.700 -0.031 0.000 0.764 205 E HN 0.092 nan 8.360 nan 0.000 0.449 206 V N 0.717 120.609 119.914 -0.037 0.000 2.278 206 V HA -0.279 3.791 4.120 -0.083 0.000 0.251 206 V C 2.389 178.465 176.094 -0.030 0.000 1.062 206 V CA 2.091 64.370 62.300 -0.035 0.000 1.038 206 V CB -0.286 31.519 31.823 -0.030 0.000 0.646 206 V HN 0.375 nan 8.190 nan 0.000 0.447 207 L N -0.755 120.451 121.223 -0.028 0.000 2.492 207 L HA 0.108 4.398 4.340 -0.083 0.000 0.223 207 L C 0.772 177.604 176.870 -0.064 0.000 1.132 207 L CA 0.781 55.598 54.840 -0.039 0.000 0.850 207 L CB -0.090 41.948 42.059 -0.035 0.000 0.966 207 L HN 0.448 nan 8.230 nan 0.000 0.454 208 D N 1.006 121.365 120.400 -0.067 0.000 2.990 208 D HA -0.187 4.403 4.640 -0.083 0.000 0.245 208 D C -0.734 175.507 176.300 -0.098 0.000 1.120 208 D CA 0.553 54.507 54.000 -0.078 0.000 0.838 208 D CB -0.826 39.926 40.800 -0.079 0.000 1.000 208 D HN 0.137 nan 8.370 nan 0.000 0.420 209 I N 1.248 121.752 120.570 -0.111 0.000 2.468 209 I HA 0.287 4.407 4.170 -0.083 0.000 0.285 209 I C -2.093 173.937 176.117 -0.146 0.000 1.039 209 I CA -1.942 59.268 61.300 -0.150 0.000 1.074 209 I CB 2.080 39.957 38.000 -0.204 0.000 1.228 209 I HN -0.136 nan 8.210 nan 0.000 0.436 210 P HA 0.102 nan 4.420 nan 0.000 0.263 210 P C 0.678 177.897 177.300 -0.134 0.000 1.195 210 P CA 0.026 63.060 63.100 -0.110 0.000 0.762 210 P CB 0.693 32.337 31.700 -0.094 0.000 0.799 211 R N 3.711 124.144 120.500 -0.113 0.000 2.117 211 R HA -0.203 4.087 4.340 -0.083 0.000 0.243 211 R C 1.221 177.453 176.300 -0.113 0.000 1.143 211 R CA 1.567 57.588 56.100 -0.132 0.000 0.968 211 R CB -0.253 30.010 30.300 -0.062 0.000 0.863 211 R HN 0.547 nan 8.270 nan 0.000 0.444 212 E N 0.131 120.291 120.200 -0.068 0.000 2.517 212 E HA -0.215 4.086 4.350 -0.083 0.000 0.207 212 E C 1.100 177.672 176.600 -0.048 0.000 1.144 212 E CA 1.071 57.447 56.400 -0.041 0.000 0.920 212 E CB -0.279 29.398 29.700 -0.039 0.000 0.867 212 E HN 0.646 nan 8.360 nan 0.000 0.580 213 M N -1.765 117.797 119.600 -0.063 0.000 2.249 213 M HA 0.217 4.648 4.480 -0.083 0.000 0.318 213 M C 0.055 176.439 176.300 0.139 0.000 0.930 213 M CA -0.111 55.171 55.300 -0.030 0.000 1.080 213 M CB 0.380 32.927 32.600 -0.089 0.000 1.797 213 M HN -0.153 nan 8.290 nan 0.000 0.619 214 L N 3.659 124.905 121.223 0.037 0.000 2.349 214 L HA 0.489 4.779 4.340 -0.083 0.000 0.275 214 L C -2.025 174.886 176.870 0.068 0.000 1.115 214 L CA -2.123 52.724 54.840 0.012 0.000 0.820 214 L CB -0.337 41.338 42.059 -0.639 0.000 1.135 214 L HN -0.057 nan 8.230 nan 0.000 0.445 215 P HA 0.011 nan 4.420 nan 0.000 0.285 215 P C -0.998 176.307 177.300 0.009 0.000 1.282 215 P CA -0.305 62.278 63.100 -0.862 0.000 0.778 215 P CB 0.391 31.531 31.700 -0.933 0.000 1.222 216 E N -1.239 118.982 120.200 0.034 0.000 2.191 216 E HA 0.472 4.773 4.350 -0.083 0.000 0.274 216 E C -0.932 175.682 176.600 0.023 0.000 0.948 216 E CA -1.213 55.270 56.400 0.139 0.000 0.802 216 E CB 1.204 30.984 29.700 0.133 0.000 1.137 216 E HN 0.045 nan 8.360 nan 0.000 0.397 217 V N 3.483 123.392 119.914 -0.009 0.000 2.461 217 V HA 0.351 4.422 4.120 -0.083 0.000 0.275 217 V C 0.478 176.379 176.094 -0.323 0.000 1.047 217 V CA -0.475 61.681 62.300 -0.239 0.000 0.955 217 V CB 0.302 31.943 31.823 -0.302 0.000 0.988 217 V HN 0.664 nan 8.190 nan 0.000 0.471 218 R N 2.646 122.845 120.500 -0.502 0.000 3.018 218 R HA 0.572 4.863 4.340 -0.083 0.000 0.243 218 R C -0.066 175.880 176.300 -0.591 0.000 1.315 218 R CA -1.170 54.705 56.100 -0.375 0.000 1.039 218 R CB 1.773 32.046 30.300 -0.046 0.000 1.315 218 R HN 0.582 nan 8.270 nan 0.000 0.492 219 R N -0.229 120.200 120.500 -0.119 0.000 2.822 219 R HA 0.043 4.334 4.340 -0.083 0.000 0.277 219 R C 1.048 177.372 176.300 0.041 0.000 1.102 219 R CA 0.373 56.495 56.100 0.038 0.000 1.207 219 R CB 0.448 30.816 30.300 0.113 0.000 1.139 219 R HN 0.614 nan 8.270 nan 0.000 0.557 220 S N -0.812 114.922 115.700 0.057 0.000 2.427 220 S HA -0.018 4.402 4.470 -0.083 0.000 0.224 220 S C 0.685 175.332 174.600 0.079 0.000 1.047 220 S CA 0.120 58.337 58.200 0.028 0.000 0.953 220 S CB 0.315 63.474 63.200 -0.070 0.000 0.824 220 S HN 0.438 nan 8.310 nan 0.000 0.502 221 S N 1.721 117.427 115.700 0.010 0.000 2.422 221 S HA 0.531 4.951 4.470 -0.083 0.000 0.308 221 S C -0.695 173.863 174.600 -0.069 0.000 1.097 221 S CA -0.566 57.624 58.200 -0.017 0.000 1.099 221 S CB 0.093 63.283 63.200 -0.017 0.000 0.976 221 S HN 0.532 nan 8.310 nan 0.000 0.471 222 E N 2.402 122.459 120.200 -0.239 0.000 2.424 222 E HA 0.084 4.385 4.350 -0.083 0.000 0.283 222 E C -1.976 174.105 176.600 -0.865 0.000 1.194 222 E CA -0.882 55.281 56.400 -0.395 0.000 0.938 222 E CB -0.014 29.547 29.700 -0.232 0.000 1.158 222 E HN 0.331 nan 8.360 nan 0.000 0.429 223 V N 3.537 123.139 119.914 -0.520 0.000 2.455 223 V HA 0.182 4.253 4.120 -0.083 0.000 0.273 223 V C -0.180 175.673 176.094 -0.402 0.000 1.045 223 V CA 0.216 62.253 62.300 -0.438 0.000 0.976 223 V CB -0.410 31.299 31.823 -0.190 0.000 0.993 223 V HN 0.670 nan 8.190 nan 0.000 0.475 224 Y N 2.612 122.912 120.300 0.001 0.000 2.432 224 Y HA 0.699 5.200 4.550 -0.082 0.000 0.252 224 Y C 1.108 177.010 175.900 0.004 0.000 1.097 224 Y CA 0.016 58.117 58.100 0.002 0.000 1.250 224 Y CB 0.584 39.042 38.460 -0.002 0.000 1.245 224 Y HN 0.777 nan 8.280 nan 0.000 0.522 225 G N -0.300 108.562 108.800 0.103 0.000 2.321 225 G HA2 0.474 4.384 3.960 -0.083 0.000 0.296 225 G HA3 0.474 4.384 3.960 -0.083 0.000 0.296 225 G C -1.990 172.935 174.900 0.041 0.000 1.287 225 G CA -0.967 44.177 45.100 0.073 0.000 0.846 225 G HN -0.128 nan 8.290 nan 0.000 0.508 226 Q N -0.974 118.841 119.800 0.025 0.000 2.544 226 Q HA 0.770 5.060 4.340 -0.083 0.000 0.291 226 Q C -1.262 174.744 176.000 0.010 0.000 1.068 226 Q CA -0.776 55.036 55.803 0.014 0.000 0.785 226 Q CB 2.506 31.245 28.738 0.002 0.000 1.481 226 Q HN 0.634 nan 8.270 nan 0.000 0.430 227 T N 0.905 115.465 114.554 0.009 0.000 2.900 227 T HA 0.418 4.719 4.350 -0.083 0.000 0.303 227 T C -1.023 173.678 174.700 0.002 0.000 1.142 227 T CA -0.803 61.301 62.100 0.007 0.000 1.007 227 T CB 1.418 70.300 68.868 0.023 0.000 1.156 227 T HN 0.556 nan 8.240 nan 0.000 0.490 228 N N 1.955 120.654 118.700 -0.003 0.000 2.483 228 N HA 0.388 5.078 4.740 -0.083 0.000 0.267 228 N C 0.219 175.728 175.510 -0.003 0.000 0.998 228 N CA -0.893 52.154 53.050 -0.005 0.000 0.918 228 N CB 0.593 39.072 38.487 -0.013 0.000 1.215 228 N HN 0.741 nan 8.380 nan 0.000 0.500 229 I N 0.892 121.459 120.570 -0.005 0.000 3.927 229 I HA 0.519 4.639 4.170 -0.083 0.000 0.332 229 I C 0.665 176.775 176.117 -0.013 0.000 1.485 229 I CA -0.231 61.063 61.300 -0.010 0.000 1.131 229 I CB -0.627 37.364 38.000 -0.016 0.000 1.092 229 I HN 0.607 nan 8.210 nan 0.000 0.410 230 G N 1.620 110.414 108.800 -0.010 0.000 2.593 230 G HA2 0.175 4.086 3.960 -0.083 0.000 0.237 230 G HA3 0.175 4.086 3.960 -0.083 0.000 0.237 230 G C 0.235 175.130 174.900 -0.008 0.000 1.312 230 G CA -0.024 45.070 45.100 -0.010 0.000 0.896 230 G HN 1.760 nan 8.290 nan 0.000 0.574 231 G N -2.765 106.030 108.800 -0.008 0.000 2.472 231 G HA2 0.475 4.386 3.960 -0.083 0.000 0.205 231 G HA3 0.475 4.386 3.960 -0.083 0.000 0.205 231 G C 0.798 175.695 174.900 -0.004 0.000 1.270 231 G CA 1.495 46.591 45.100 -0.006 0.000 0.974 231 G HN 2.465 nan 8.290 nan 0.000 0.542 232 K N -0.012 120.387 120.400 -0.001 0.000 3.443 232 K HA 0.581 4.851 4.320 -0.083 0.000 0.290 232 K C 1.993 178.592 176.600 -0.002 0.000 0.785 232 K CA 1.504 57.791 56.287 -0.001 0.000 1.004 232 K CB -1.067 31.434 32.500 0.002 0.000 1.084 232 K HN 2.678 nan 8.250 nan 0.000 0.366 233 G N -0.652 108.146 108.800 -0.003 0.000 3.293 233 G HA2 0.273 4.183 3.960 -0.083 0.000 0.683 233 G HA3 0.273 4.183 3.960 -0.083 0.000 0.683 233 G C 1.271 176.168 174.900 -0.004 0.000 1.352 233 G CA 0.317 45.414 45.100 -0.004 0.000 1.179 233 G HN 1.987 nan 8.290 nan 0.000 0.590 234 G N 0.903 109.700 108.800 -0.006 0.000 2.258 234 G HA2 -0.013 3.898 3.960 -0.083 0.000 0.274 234 G HA3 -0.013 3.898 3.960 -0.083 0.000 0.274 234 G C 0.552 175.450 174.900 -0.004 0.000 1.021 234 G CA 1.367 46.463 45.100 -0.006 0.000 0.798 234 G HN 1.903 nan 8.290 nan 0.000 0.507 235 T N 1.273 115.825 114.554 -0.003 0.000 2.743 235 T HA 0.614 4.915 4.350 -0.083 0.000 0.293 235 T C 0.397 175.096 174.700 -0.002 0.000 0.945 235 T CA -0.378 61.721 62.100 -0.001 0.000 1.030 235 T CB 1.373 70.242 68.868 0.002 0.000 0.912 235 T HN 0.279 nan 8.240 nan 0.000 0.483 236 R N 2.517 123.017 120.500 -0.001 0.000 2.711 236 R HA 0.647 4.937 4.340 -0.083 0.000 0.284 236 R C -0.610 175.692 176.300 0.003 0.000 0.968 236 R CA -1.138 54.962 56.100 -0.001 0.000 0.924 236 R CB 1.487 31.785 30.300 -0.003 0.000 1.162 236 R HN 0.626 nan 8.270 nan 0.000 0.465 237 I N 2.452 123.025 120.570 0.005 0.000 2.468 237 I HA 0.312 4.432 4.170 -0.083 0.000 0.285 237 I C -2.371 173.753 176.117 0.012 0.000 1.039 237 I CA -2.439 58.866 61.300 0.007 0.000 1.074 237 I CB 2.406 40.411 38.000 0.008 0.000 1.228 237 I HN 0.142 nan 8.210 nan 0.000 0.436 238 P HA 0.152 nan 4.420 nan 0.000 0.265 238 P C -0.390 176.921 177.300 0.018 0.000 1.193 238 P CA 0.258 63.360 63.100 0.002 0.000 0.765 238 P CB 0.898 32.590 31.700 -0.013 0.000 0.823 239 I N 2.564 123.160 120.570 0.042 0.000 2.377 239 I HA 0.077 4.198 4.170 -0.083 0.000 0.282 239 I C 1.261 177.414 176.117 0.059 0.000 1.091 239 I CA 0.038 61.403 61.300 0.108 0.000 1.207 239 I CB 0.447 38.557 38.000 0.184 0.000 1.429 239 I HN 0.329 nan 8.210 nan 0.000 0.491 240 S N 3.577 119.273 115.700 -0.006 0.000 2.582 240 S HA 0.437 4.858 4.470 -0.083 0.000 0.234 240 S C 0.352 174.897 174.600 -0.092 0.000 0.961 240 S CA -0.241 57.868 58.200 -0.152 0.000 0.953 240 S CB 0.236 63.388 63.200 -0.080 0.000 0.800 240 S HN 0.683 nan 8.310 nan 0.000 0.471 241 G N 0.631 109.527 108.800 0.160 0.000 2.733 241 G HA2 0.593 4.504 3.960 -0.083 0.000 0.297 241 G HA3 0.593 4.504 3.960 -0.083 0.000 0.297 241 G C -1.726 173.334 174.900 0.268 0.000 1.452 241 G CA -0.704 44.531 45.100 0.226 0.000 0.940 241 G HN 0.347 nan 8.290 nan 0.000 0.547 242 I N 0.507 121.185 120.570 0.180 0.000 2.722 242 I HA 0.720 4.840 4.170 -0.083 0.000 0.292 242 I C -0.198 175.893 176.117 -0.043 0.000 1.267 242 I CA -0.837 60.472 61.300 0.016 0.000 1.036 242 I CB 2.375 40.291 38.000 -0.140 0.000 1.281 242 I HN 0.930 nan 8.210 nan 0.000 0.423 243 A N 3.453 126.239 122.820 -0.057 0.000 2.604 243 A HA 0.781 5.051 4.320 -0.083 0.000 0.295 243 A C -0.481 177.060 177.584 -0.072 0.000 1.067 243 A CA -0.480 51.511 52.037 -0.077 0.000 0.683 243 A CB 1.415 20.366 19.000 -0.083 0.000 1.281 243 A HN 0.836 nan 8.150 nan 0.000 0.407 244 G N 0.755 109.502 108.800 -0.087 0.000 2.365 244 G HA2 0.364 4.274 3.960 -0.083 0.000 0.249 244 G HA3 0.364 4.274 3.960 -0.083 0.000 0.249 244 G C 0.531 175.377 174.900 -0.089 0.000 1.288 244 G CA 0.546 45.585 45.100 -0.101 0.000 0.887 244 G HN 0.926 nan 8.290 nan 0.000 0.524 245 D N 1.978 122.324 120.400 -0.090 0.000 2.172 245 D HA -0.237 4.353 4.640 -0.083 0.000 0.196 245 D C 1.815 178.068 176.300 -0.077 0.000 0.999 245 D CA 1.360 55.319 54.000 -0.068 0.000 0.856 245 D CB -0.067 40.692 40.800 -0.068 0.000 0.934 245 D HN 0.361 nan 8.370 nan 0.000 0.453 246 Q N 0.161 119.871 119.800 -0.151 0.000 2.050 246 Q HA -0.118 4.173 4.340 -0.083 0.000 0.202 246 Q C 2.358 178.346 176.000 -0.020 0.000 0.980 246 Q CA 1.401 57.135 55.803 -0.115 0.000 0.840 246 Q CB -0.575 28.037 28.738 -0.210 0.000 0.898 246 Q HN 0.488 nan 8.270 nan 0.000 0.424 247 Q N 0.172 119.957 119.800 -0.026 0.000 2.170 247 Q HA -0.041 4.249 4.340 -0.083 0.000 0.203 247 Q C 1.953 177.996 176.000 0.070 0.000 0.976 247 Q CA 1.512 57.328 55.803 0.022 0.000 0.858 247 Q CB -0.316 28.415 28.738 -0.012 0.000 0.907 247 Q HN 0.425 nan 8.270 nan 0.000 0.433 248 A N 0.585 123.426 122.820 0.035 0.000 1.877 248 A HA -0.166 4.105 4.320 -0.083 0.000 0.216 248 A C 2.238 179.879 177.584 0.095 0.000 1.186 248 A CA 1.753 53.830 52.037 0.066 0.000 0.620 248 A CB -1.046 17.963 19.000 0.015 0.000 0.822 248 A HN 0.411 nan 8.150 nan 0.000 0.443 249 A N -0.566 122.284 122.820 0.050 0.000 1.858 249 A HA -0.030 4.241 4.320 -0.083 0.000 0.216 249 A C 2.135 179.753 177.584 0.056 0.000 1.190 249 A CA 1.765 53.825 52.037 0.039 0.000 0.617 249 A CB -0.772 18.254 19.000 0.044 0.000 0.827 249 A HN 0.650 nan 8.150 nan 0.000 0.443 250 L N -1.461 119.812 121.223 0.084 0.000 1.990 250 L HA -0.164 4.126 4.340 -0.083 0.000 0.213 250 L C 2.180 179.108 176.870 0.098 0.000 1.072 250 L CA 2.306 57.199 54.840 0.090 0.000 0.755 250 L CB -0.959 41.163 42.059 0.105 0.000 0.889 250 L HN 0.430 nan 8.230 nan 0.000 0.432 251 F N 0.647 120.603 119.950 0.010 0.000 1.997 251 F HA -0.108 4.369 4.527 -0.084 0.000 0.296 251 F C 2.295 178.106 175.800 0.017 0.000 1.160 251 F CA 1.999 60.015 58.000 0.025 0.000 1.176 251 F CB -1.214 37.804 39.000 0.031 0.000 0.964 251 F HN 0.153 nan 8.300 nan 0.000 0.484 252 G N -1.218 107.590 108.800 0.013 0.000 2.621 252 G HA2 -0.294 3.616 3.960 -0.083 0.000 0.215 252 G HA3 -0.294 3.616 3.960 -0.083 0.000 0.215 252 G C 1.230 176.030 174.900 -0.166 0.000 1.127 252 G CA 0.975 45.935 45.100 -0.233 0.000 0.747 252 G HN 0.444 nan 8.290 nan 0.000 0.561 253 Q N -1.240 118.496 119.800 -0.106 0.000 2.217 253 Q HA 0.361 4.652 4.340 -0.083 0.000 0.217 253 Q C 1.040 176.993 176.000 -0.079 0.000 0.844 253 Q CA -0.372 55.395 55.803 -0.060 0.000 0.957 253 Q CB 0.104 28.831 28.738 -0.019 0.000 1.127 253 Q HN 0.195 nan 8.270 nan 0.000 0.503 254 L N -1.266 119.861 121.223 -0.161 0.000 4.040 254 L HA -0.253 4.038 4.340 -0.083 0.000 0.410 254 L C -0.714 176.082 176.870 -0.123 0.000 1.187 254 L CA 0.403 55.123 54.840 -0.199 0.000 0.956 254 L CB -3.024 38.952 42.059 -0.139 0.000 2.022 254 L HN 0.223 nan 8.230 nan 0.000 0.897 255 C N -0.157 119.090 119.300 -0.089 0.000 2.305 255 C HA 0.425 4.836 4.460 -0.083 0.000 0.378 255 C C 1.790 176.783 174.990 0.004 0.000 1.047 255 C CA -0.003 59.003 59.018 -0.019 0.000 1.385 255 C CB -0.532 27.217 27.740 0.015 0.000 1.825 255 C HN 0.415 nan 8.230 nan 0.000 0.508 256 V N 2.812 122.722 119.914 -0.007 0.000 3.398 256 V HA 0.151 4.221 4.120 -0.083 0.000 0.298 256 V C 0.508 176.626 176.094 0.040 0.000 1.496 256 V CA 0.563 62.876 62.300 0.022 0.000 1.044 256 V CB -0.234 31.569 31.823 -0.034 0.000 0.880 256 V HN 0.783 nan 8.190 nan 0.000 0.443 257 K N 1.066 121.485 120.400 0.033 0.000 2.395 257 K HA 0.499 4.770 4.320 -0.083 0.000 0.245 257 K C -0.482 176.144 176.600 0.043 0.000 1.017 257 K CA -0.781 55.528 56.287 0.037 0.000 0.852 257 K CB 1.756 34.271 32.500 0.025 0.000 1.311 257 K HN 0.220 nan 8.250 nan 0.000 0.452 258 E N 0.141 120.369 120.200 0.045 0.000 2.413 258 E HA 0.092 4.392 4.350 -0.083 0.000 0.263 258 E C 0.420 177.044 176.600 0.041 0.000 1.015 258 E CA 0.664 57.092 56.400 0.048 0.000 0.916 258 E CB 0.368 30.096 29.700 0.048 0.000 0.947 258 E HN 0.803 nan 8.360 nan 0.000 0.440 259 G N 2.970 111.796 108.800 0.043 0.000 2.234 259 G HA2 -0.281 3.630 3.960 -0.083 0.000 0.235 259 G HA3 -0.281 3.630 3.960 -0.083 0.000 0.235 259 G C 0.253 175.176 174.900 0.038 0.000 0.997 259 G CA 0.197 45.321 45.100 0.039 0.000 0.623 259 G HN 0.519 nan 8.290 nan 0.000 0.514 260 M N 1.410 121.034 119.600 0.039 0.000 2.200 260 M HA 0.580 5.011 4.480 -0.083 0.000 0.355 260 M C 0.344 176.670 176.300 0.042 0.000 1.283 260 M CA 0.676 55.998 55.300 0.036 0.000 1.124 260 M CB 1.393 34.010 32.600 0.029 0.000 1.625 260 M HN 0.699 nan 8.290 nan 0.000 0.463 261 A N 3.425 126.269 122.820 0.039 0.000 2.539 261 A HA 0.879 5.149 4.320 -0.083 0.000 0.296 261 A C -1.351 176.259 177.584 0.043 0.000 1.073 261 A CA -0.935 51.128 52.037 0.043 0.000 0.700 261 A CB 1.701 20.723 19.000 0.037 0.000 1.296 261 A HN 0.788 nan 8.150 nan 0.000 0.405 262 K N 0.300 120.730 120.400 0.051 0.000 2.508 262 K HA 0.696 4.967 4.320 -0.083 0.000 0.260 262 K C -1.182 175.453 176.600 0.058 0.000 0.949 262 K CA -0.575 55.746 56.287 0.057 0.000 0.834 262 K CB 1.631 34.168 32.500 0.061 0.000 1.365 262 K HN 0.524 nan 8.250 nan 0.000 0.437 263 N N 0.059 118.800 118.700 0.070 0.000 2.354 263 N HA 0.454 5.144 4.740 -0.083 0.000 0.287 263 N C -1.626 173.957 175.510 0.122 0.000 1.016 263 N CA -0.438 52.632 53.050 0.033 0.000 0.871 263 N CB 2.067 40.533 38.487 -0.034 0.000 1.299 263 N HN 0.660 nan 8.380 nan 0.000 0.482 264 T N 2.864 117.447 114.554 0.050 0.000 2.792 264 T HA 0.324 4.625 4.350 -0.083 0.000 0.280 264 T C -1.326 173.405 174.700 0.052 0.000 0.990 264 T CA -0.173 62.022 62.100 0.158 0.000 0.960 264 T CB 0.318 69.297 68.868 0.186 0.000 0.939 264 T HN 0.287 nan 8.240 nan 0.000 0.439 265 Y N 2.044 122.394 120.300 0.082 0.000 2.478 265 Y HA 0.614 5.112 4.550 -0.087 0.000 0.329 265 Y C 0.792 176.754 175.900 0.104 0.000 0.967 265 Y CA -0.564 57.577 58.100 0.069 0.000 1.255 265 Y CB 1.302 39.773 38.460 0.018 0.000 1.103 265 Y HN 0.868 nan 8.280 nan 0.000 0.497 266 G N 0.318 109.274 108.800 0.259 0.000 3.359 266 G HA2 0.059 3.970 3.960 -0.083 0.000 0.187 266 G HA3 0.059 3.970 3.960 -0.083 0.000 0.187 266 G C 0.723 175.764 174.900 0.235 0.000 1.294 266 G CA -0.217 45.029 45.100 0.244 0.000 0.769 266 G HN 0.277 nan 8.290 nan 0.000 0.733 267 T N 0.371 115.093 114.554 0.280 0.000 3.035 267 T HA 0.286 4.586 4.350 -0.083 0.000 0.268 267 T C 0.970 175.867 174.700 0.329 0.000 1.109 267 T CA 1.453 63.719 62.100 0.277 0.000 1.119 267 T CB -0.240 68.814 68.868 0.310 0.000 0.900 267 T HN 0.658 nan 8.240 nan 0.000 0.503 268 G N -1.231 107.810 108.800 0.401 0.000 3.166 268 G HA2 0.520 4.431 3.960 -0.083 0.000 0.267 268 G HA3 0.520 4.431 3.960 -0.083 0.000 0.267 268 G C -1.595 173.285 174.900 -0.033 0.000 1.256 268 G CA -0.338 44.930 45.100 0.281 0.000 0.859 268 G HN 0.243 nan 8.290 nan 0.000 0.590 269 C N -0.298 118.594 119.300 -0.680 0.000 2.716 269 C HA 0.759 5.170 4.460 -0.083 0.000 0.366 269 C C -1.873 172.390 174.990 -1.211 0.000 1.073 269 C CA -1.073 57.543 59.018 -0.670 0.000 1.260 269 C CB -0.482 26.942 27.740 -0.526 0.000 1.755 269 C HN 0.421 nan 8.230 nan 0.000 0.475 270 F N 5.169 125.034 119.950 -0.142 0.000 2.540 270 F HA 0.753 5.224 4.527 -0.093 0.000 0.317 270 F C 0.058 175.803 175.800 -0.091 0.000 1.104 270 F CA -0.821 57.134 58.000 -0.075 0.000 0.913 270 F CB 1.562 40.555 39.000 -0.012 0.000 1.170 270 F HN 0.284 nan 8.300 nan 0.000 0.450 271 M N 4.776 124.429 119.600 0.089 0.000 2.267 271 M HA 0.703 5.134 4.480 -0.083 0.000 0.289 271 M C -2.218 174.140 176.300 0.096 0.000 1.043 271 M CA -0.587 54.739 55.300 0.043 0.000 0.928 271 M CB 2.014 34.589 32.600 -0.041 0.000 1.613 271 M HN 0.664 nan 8.290 nan 0.000 0.450 272 L N 4.948 126.224 121.223 0.089 0.000 2.466 272 L HA 0.711 5.002 4.340 -0.083 0.000 0.258 272 L C -0.903 176.012 176.870 0.076 0.000 0.973 272 L CA -0.415 54.483 54.840 0.096 0.000 0.826 272 L CB 2.278 44.404 42.059 0.112 0.000 1.372 272 L HN 0.822 nan 8.230 nan 0.000 0.409 273 M N 2.301 121.946 119.600 0.076 0.000 2.324 273 M HA 0.475 4.905 4.480 -0.083 0.000 0.288 273 M C -1.644 174.702 176.300 0.075 0.000 1.097 273 M CA -0.430 54.910 55.300 0.066 0.000 0.928 273 M CB 2.137 34.768 32.600 0.053 0.000 1.648 273 M HN 0.738 nan 8.290 nan 0.000 0.460 274 N N 2.652 121.397 118.700 0.074 0.000 2.483 274 N HA 0.067 4.758 4.740 -0.083 0.000 0.264 274 N C 0.075 175.634 175.510 0.081 0.000 1.197 274 N CA 0.910 54.010 53.050 0.084 0.000 0.927 274 N CB 1.053 39.586 38.487 0.076 0.000 1.065 274 N HN 0.808 nan 8.380 nan 0.000 0.461 275 T N 0.685 115.300 114.554 0.102 0.000 3.228 275 T HA 0.350 4.651 4.350 -0.083 0.000 0.278 275 T C 1.063 175.829 174.700 0.110 0.000 1.014 275 T CA 0.193 62.349 62.100 0.094 0.000 0.904 275 T CB -0.127 68.793 68.868 0.087 0.000 1.110 275 T HN 0.681 nan 8.240 nan 0.000 0.541 276 G N 2.942 111.805 108.800 0.105 0.000 2.591 276 G HA2 -0.364 3.547 3.960 -0.083 0.000 0.298 276 G HA3 -0.364 3.547 3.960 -0.083 0.000 0.298 276 G C 0.510 175.495 174.900 0.142 0.000 1.195 276 G CA 0.607 45.765 45.100 0.097 0.000 0.989 276 G HN 0.538 nan 8.290 nan 0.000 0.551 277 E N 0.778 121.066 120.200 0.146 0.000 2.385 277 E HA 0.212 4.512 4.350 -0.083 0.000 0.194 277 E C 1.247 178.051 176.600 0.341 0.000 1.013 277 E CA 0.511 57.037 56.400 0.210 0.000 0.866 277 E CB 0.236 30.006 29.700 0.118 0.000 0.832 277 E HN 0.353 nan 8.360 nan 0.000 0.500 278 K N 1.729 122.245 120.400 0.194 0.000 2.312 278 K HA 0.365 4.636 4.320 -0.083 0.000 0.287 278 K C -0.838 175.732 176.600 -0.050 0.000 1.062 278 K CA -0.245 56.087 56.287 0.075 0.000 0.934 278 K CB 0.860 33.381 32.500 0.036 0.000 1.027 278 K HN 0.052 nan 8.250 nan 0.000 0.478 279 A N 4.889 127.506 122.820 -0.338 0.000 2.343 279 A HA 0.237 4.507 4.320 -0.083 0.000 0.305 279 A C -0.250 177.197 177.584 -0.229 0.000 1.308 279 A CA -0.582 51.110 52.037 -0.575 0.000 0.949 279 A CB 0.308 18.723 19.000 -0.974 0.000 1.148 279 A HN 0.467 nan 8.150 nan 0.000 0.545 280 V N 4.749 124.582 119.914 -0.134 0.000 2.408 280 V HA 0.148 4.219 4.120 -0.083 0.000 0.267 280 V C 0.716 176.778 176.094 -0.054 0.000 1.047 280 V CA -0.309 61.952 62.300 -0.065 0.000 0.937 280 V CB 0.753 32.563 31.823 -0.021 0.000 0.999 280 V HN 0.983 nan 8.190 nan 0.000 0.472 281 K N 4.213 124.586 120.400 -0.045 0.000 2.237 281 K HA 0.484 4.755 4.320 -0.083 0.000 0.270 281 K C 0.003 176.601 176.600 -0.004 0.000 1.015 281 K CA -0.108 56.162 56.287 -0.027 0.000 0.949 281 K CB 1.224 33.709 32.500 -0.026 0.000 0.976 281 K HN 0.594 nan 8.250 nan 0.000 0.472 282 S N 1.705 117.413 115.700 0.013 0.000 2.537 282 S HA 0.228 4.649 4.470 -0.083 0.000 0.301 282 S C 0.105 174.730 174.600 0.041 0.000 1.092 282 S CA -0.741 57.478 58.200 0.032 0.000 1.048 282 S CB 1.428 64.660 63.200 0.053 0.000 1.053 282 S HN 0.743 nan 8.310 nan 0.000 0.501 283 E N 3.149 123.375 120.200 0.044 0.000 2.364 283 E HA 0.071 4.372 4.350 -0.083 0.000 0.196 283 E C 0.329 176.968 176.600 0.066 0.000 0.990 283 E CA 0.430 56.859 56.400 0.049 0.000 0.886 283 E CB -0.294 29.429 29.700 0.038 0.000 0.866 283 E HN 0.779 nan 8.360 nan 0.000 0.493 284 N N 0.326 119.068 118.700 0.069 0.000 2.313 284 N HA 0.164 4.855 4.740 -0.083 0.000 0.207 284 N C 0.831 176.403 175.510 0.104 0.000 1.141 284 N CA 0.593 53.687 53.050 0.073 0.000 0.830 284 N CB 0.988 39.506 38.487 0.051 0.000 1.008 284 N HN 0.198 nan 8.380 nan 0.000 0.481 285 G N -0.128 108.768 108.800 0.160 0.000 2.176 285 G HA2 -0.259 3.651 3.960 -0.083 0.000 0.253 285 G HA3 -0.259 3.651 3.960 -0.083 0.000 0.253 285 G C 0.087 175.219 174.900 0.386 0.000 0.979 285 G CA -0.184 45.097 45.100 0.302 0.000 0.641 285 G HN 0.215 nan 8.290 nan 0.000 0.530 286 L N 0.085 121.445 121.223 0.229 0.000 2.479 286 L HA 0.519 4.809 4.340 -0.083 0.000 0.248 286 L C 1.246 178.264 176.870 0.245 0.000 1.205 286 L CA -0.544 54.437 54.840 0.234 0.000 0.817 286 L CB 0.504 42.646 42.059 0.139 0.000 1.162 286 L HN 0.016 nan 8.230 nan 0.000 0.486 287 L N 0.290 121.669 121.223 0.259 0.000 2.334 287 L HA 0.359 4.649 4.340 -0.083 0.000 0.275 287 L C -0.216 176.724 176.870 0.118 0.000 1.036 287 L CA -0.306 54.659 54.840 0.208 0.000 0.807 287 L CB 1.848 44.096 42.059 0.314 0.000 1.231 287 L HN 0.578 nan 8.230 nan 0.000 0.438 288 T N 1.141 115.725 114.554 0.049 0.000 2.771 288 T HA 0.493 4.793 4.350 -0.083 0.000 0.281 288 T C -0.108 174.605 174.700 0.022 0.000 0.982 288 T CA -0.169 61.944 62.100 0.022 0.000 0.978 288 T CB 1.758 70.607 68.868 -0.030 0.000 0.930 288 T HN 0.642 nan 8.240 nan 0.000 0.447 289 T N 2.137 116.737 114.554 0.077 0.000 2.671 289 T HA 0.647 4.947 4.350 -0.083 0.000 0.300 289 T C -1.330 173.474 174.700 0.174 0.000 1.238 289 T CA -0.548 61.604 62.100 0.086 0.000 1.020 289 T CB 0.830 69.724 68.868 0.042 0.000 1.503 289 T HN 0.410 nan 8.240 nan 0.000 0.497 290 I N 1.860 122.479 120.570 0.083 0.000 2.359 290 I HA 0.686 4.807 4.170 -0.083 0.000 0.294 290 I C 0.425 176.530 176.117 -0.021 0.000 0.987 290 I CA -0.215 61.086 61.300 0.001 0.000 1.225 290 I CB 1.446 39.403 38.000 -0.073 0.000 1.366 290 I HN 0.739 nan 8.210 nan 0.000 0.466 291 A N 4.862 127.660 122.820 -0.037 0.000 2.578 291 A HA 0.811 5.081 4.320 -0.083 0.000 0.255 291 A C -1.089 176.473 177.584 -0.038 0.000 1.251 291 A CA -0.482 51.552 52.037 -0.005 0.000 0.882 291 A CB 0.896 19.929 19.000 0.054 0.000 1.416 291 A HN 0.691 nan 8.150 nan 0.000 0.462 292 C N -0.407 118.908 119.300 0.025 0.000 2.391 292 C HA 0.761 5.171 4.460 -0.083 0.000 0.339 292 C C 1.117 176.187 174.990 0.133 0.000 1.205 292 C CA -0.302 58.721 59.018 0.008 0.000 1.937 292 C CB 0.550 28.152 27.740 -0.230 0.000 2.341 292 C HN 1.038 nan 8.230 nan 0.000 0.516 293 G N 1.657 110.512 108.800 0.092 0.000 2.557 293 G HA2 0.467 4.377 3.960 -0.083 0.000 0.292 293 G HA3 0.467 4.377 3.960 -0.083 0.000 0.292 293 G C -1.788 173.259 174.900 0.246 0.000 1.237 293 G CA -0.748 44.425 45.100 0.122 0.000 0.978 293 G HN 0.504 nan 8.290 nan 0.000 0.498 294 P HA 0.023 nan 4.420 nan 0.000 0.234 294 P C 0.943 178.366 177.300 0.205 0.000 1.162 294 P CA 1.182 64.388 63.100 0.177 0.000 0.759 294 P CB 0.439 32.187 31.700 0.079 0.000 0.813 295 T N -2.825 111.838 114.554 0.182 0.000 3.058 295 T HA 0.401 4.702 4.350 -0.083 0.000 0.278 295 T C 1.175 175.933 174.700 0.097 0.000 0.974 295 T CA 0.487 62.673 62.100 0.143 0.000 0.893 295 T CB 0.047 68.968 68.868 0.088 0.000 1.138 295 T HN 0.180 nan 8.240 nan 0.000 0.529 296 G N 2.543 111.372 108.800 0.048 0.000 2.176 296 G HA2 -0.205 3.706 3.960 -0.083 0.000 0.232 296 G HA3 -0.205 3.706 3.960 -0.083 0.000 0.232 296 G C 0.109 174.998 174.900 -0.018 0.000 0.986 296 G CA 0.255 45.310 45.100 -0.075 0.000 0.643 296 G HN 0.634 nan 8.290 nan 0.000 0.522 297 E N 0.609 120.814 120.200 0.009 0.000 2.421 297 E HA 0.416 4.716 4.350 -0.083 0.000 0.253 297 E C 0.052 176.620 176.600 -0.053 0.000 1.277 297 E CA -0.421 55.974 56.400 -0.007 0.000 0.968 297 E CB 0.958 30.656 29.700 -0.003 0.000 1.040 297 E HN 0.355 nan 8.360 nan 0.000 0.512 298 V N 2.508 122.346 119.914 -0.125 0.000 2.455 298 V HA 0.082 4.153 4.120 -0.083 0.000 0.273 298 V C 0.246 176.166 176.094 -0.291 0.000 1.045 298 V CA -0.064 62.087 62.300 -0.248 0.000 0.976 298 V CB 0.498 32.065 31.823 -0.427 0.000 0.993 298 V HN 0.563 nan 8.190 nan 0.000 0.475 299 N N 3.349 121.883 118.700 -0.277 0.000 2.992 299 N HA 0.621 5.311 4.740 -0.083 0.000 0.338 299 N C -1.395 173.871 175.510 -0.407 0.000 1.376 299 N CA -0.390 52.521 53.050 -0.231 0.000 0.778 299 N CB 0.990 39.459 38.487 -0.030 0.000 1.232 299 N HN 0.471 nan 8.380 nan 0.000 0.581 300 Y N -1.106 119.198 120.300 0.007 0.000 2.625 300 Y HA 0.729 5.229 4.550 -0.083 0.000 0.338 300 Y C -0.589 175.323 175.900 0.019 0.000 1.123 300 Y CA -1.001 57.098 58.100 -0.001 0.000 1.046 300 Y CB 1.630 40.085 38.460 -0.009 0.000 1.299 300 Y HN 0.592 nan 8.280 nan 0.000 0.464 301 A N 0.905 123.863 122.820 0.230 0.000 2.601 301 A HA 0.768 5.039 4.320 -0.083 0.000 0.291 301 A C -2.416 175.234 177.584 0.110 0.000 1.075 301 A CA -0.741 51.379 52.037 0.138 0.000 0.671 301 A CB 1.155 20.226 19.000 0.118 0.000 1.277 301 A HN 0.601 nan 8.150 nan 0.000 0.417 302 L N 1.472 122.752 121.223 0.096 0.000 2.280 302 L HA 0.536 4.826 4.340 -0.083 0.000 0.287 302 L C 0.259 177.199 176.870 0.117 0.000 1.023 302 L CA -0.029 54.867 54.840 0.094 0.000 0.819 302 L CB 1.492 43.596 42.059 0.074 0.000 1.212 302 L HN 0.848 nan 8.230 nan 0.000 0.420 303 E N 2.181 122.473 120.200 0.154 0.000 2.212 303 E HA 0.632 4.933 4.350 -0.083 0.000 0.270 303 E C -0.400 176.333 176.600 0.221 0.000 0.956 303 E CA -0.833 55.686 56.400 0.198 0.000 0.825 303 E CB 1.795 31.645 29.700 0.251 0.000 1.167 303 E HN 0.623 nan 8.360 nan 0.000 0.400 304 G N 1.886 110.802 108.800 0.192 0.000 3.039 304 G HA2 0.552 4.463 3.960 -0.083 0.000 0.329 304 G HA3 0.552 4.463 3.960 -0.083 0.000 0.329 304 G C -0.905 174.038 174.900 0.072 0.000 1.361 304 G CA -0.334 44.834 45.100 0.113 0.000 1.088 304 G HN 0.503 nan 8.290 nan 0.000 0.501 305 A N 2.178 125.097 122.820 0.165 0.000 2.252 305 A HA 0.650 4.920 4.320 -0.083 0.000 0.309 305 A C -0.330 177.071 177.584 -0.305 0.000 1.285 305 A CA -0.446 51.640 52.037 0.081 0.000 0.900 305 A CB 1.242 20.631 19.000 0.648 0.000 1.157 305 A HN 0.647 nan 8.150 nan 0.000 0.536 306 V N 5.251 124.849 119.914 -0.527 0.000 2.311 306 V HA 0.187 4.257 4.120 -0.083 0.000 0.275 306 V C 0.598 176.558 176.094 -0.223 0.000 1.022 306 V CA -0.304 61.721 62.300 -0.458 0.000 0.830 306 V CB 0.176 31.743 31.823 -0.428 0.000 1.012 306 V HN 0.863 nan 8.190 nan 0.000 0.452 307 F N 3.427 123.309 119.950 -0.114 0.000 2.087 307 F HA -0.116 4.362 4.527 -0.082 0.000 0.299 307 F C 1.189 177.060 175.800 0.118 0.000 1.100 307 F CA 1.231 59.294 58.000 0.106 0.000 1.226 307 F CB -0.491 38.545 39.000 0.059 0.000 0.983 307 F HN 0.281 nan 8.300 nan 0.000 0.479 308 M N -1.089 118.626 119.600 0.192 0.000 2.253 308 M HA 0.591 5.022 4.480 -0.083 0.000 0.314 308 M C 0.264 176.597 176.300 0.055 0.000 1.019 308 M CA -0.226 55.130 55.300 0.094 0.000 0.932 308 M CB 1.855 34.457 32.600 0.005 0.000 1.606 308 M HN 0.086 nan 8.290 nan 0.000 0.430 309 A N 2.622 125.480 122.820 0.063 0.000 1.826 309 A HA 0.605 4.876 4.320 -0.083 0.000 0.178 309 A C 1.493 179.129 177.584 0.088 0.000 1.903 309 A CA 0.658 52.738 52.037 0.071 0.000 1.555 309 A CB -0.993 18.044 19.000 0.061 0.000 1.241 309 A HN 0.810 nan 8.150 nan 0.000 0.769 310 G N 0.278 109.150 108.800 0.120 0.000 2.442 310 G HA2 0.021 3.932 3.960 -0.083 0.000 0.219 310 G HA3 0.021 3.932 3.960 -0.083 0.000 0.219 310 G C 1.595 176.536 174.900 0.069 0.000 1.141 310 G CA 1.913 47.078 45.100 0.110 0.000 0.763 310 G HN 1.130 nan 8.290 nan 0.000 0.554 311 A N 0.881 123.732 122.820 0.051 0.000 1.978 311 A HA -0.023 4.247 4.320 -0.083 0.000 0.220 311 A C 2.698 180.219 177.584 -0.105 0.000 1.170 311 A CA 2.248 54.273 52.037 -0.020 0.000 0.636 311 A CB -0.544 18.428 19.000 -0.046 0.000 0.810 311 A HN 0.345 nan 8.150 nan 0.000 0.448 312 S N 0.052 115.668 115.700 -0.139 0.000 2.359 312 S HA -0.183 4.238 4.470 -0.083 0.000 0.224 312 S C 1.728 176.387 174.600 0.098 0.000 1.035 312 S CA 1.707 59.815 58.200 -0.154 0.000 1.018 312 S CB -0.510 62.664 63.200 -0.043 0.000 0.876 312 S HN 0.493 nan 8.310 nan 0.000 0.448 313 I N 1.940 122.563 120.570 0.088 0.000 2.179 313 I HA -0.221 3.900 4.170 -0.083 0.000 0.242 313 I C 2.684 178.849 176.117 0.080 0.000 1.088 313 I CA 1.390 62.745 61.300 0.093 0.000 1.357 313 I CB -0.590 37.451 38.000 0.067 0.000 1.051 313 I HN 0.326 nan 8.210 nan 0.000 0.409 314 Q N -0.333 119.507 119.800 0.068 0.000 2.234 314 Q HA -0.283 4.007 4.340 -0.083 0.000 0.206 314 Q C 2.156 178.210 176.000 0.091 0.000 0.980 314 Q CA 1.867 57.703 55.803 0.055 0.000 0.869 314 Q CB -0.412 28.351 28.738 0.041 0.000 0.912 314 Q HN 0.640 nan 8.270 nan 0.000 0.436 315 W N 0.493 121.726 121.300 -0.112 0.000 2.418 315 W HA -0.053 4.535 4.660 -0.120 0.000 0.292 315 W C 1.231 177.719 176.519 -0.053 0.000 1.213 315 W CA 1.080 58.365 57.345 -0.100 0.000 1.283 315 W CB -0.073 29.272 29.460 -0.192 0.000 1.119 315 W HN 0.132 nan 8.180 nan 0.000 0.542 316 L N 0.489 121.685 121.223 -0.045 0.000 2.056 316 L HA -0.164 4.126 4.340 -0.083 0.000 0.207 316 L C 2.859 179.570 176.870 -0.265 0.000 1.078 316 L CA 1.759 56.429 54.840 -0.282 0.000 0.749 316 L CB -1.044 40.937 42.059 -0.131 0.000 0.901 316 L HN -0.017 nan 8.230 nan 0.000 0.433 317 R N 0.250 120.662 120.500 -0.146 0.000 2.066 317 R HA -0.150 4.141 4.340 -0.083 0.000 0.232 317 R C 1.578 177.806 176.300 -0.119 0.000 1.131 317 R CA 1.938 57.965 56.100 -0.122 0.000 0.955 317 R CB -0.050 30.211 30.300 -0.066 0.000 0.851 317 R HN 0.293 nan 8.270 nan 0.000 0.432 318 D N -0.509 119.833 120.400 -0.096 0.000 2.271 318 D HA -0.035 4.555 4.640 -0.083 0.000 0.206 318 D C 1.302 177.540 176.300 -0.105 0.000 0.967 318 D CA 0.814 54.772 54.000 -0.071 0.000 0.867 318 D CB 0.325 41.118 40.800 -0.011 0.000 0.960 318 D HN 0.197 nan 8.370 nan 0.000 0.509 319 E N -0.936 119.136 120.200 -0.213 0.000 2.332 319 E HA 0.190 4.490 4.350 -0.083 0.000 0.202 319 E C 1.546 177.921 176.600 -0.376 0.000 0.877 319 E CA 0.381 56.622 56.400 -0.265 0.000 0.979 319 E CB 0.326 29.838 29.700 -0.313 0.000 0.969 319 E HN -0.029 nan 8.360 nan 0.000 0.495 320 M N -0.304 118.956 119.600 -0.566 0.000 2.414 320 M HA 0.207 4.638 4.480 -0.083 0.000 0.251 320 M C 0.243 176.342 176.300 -0.334 0.000 1.116 320 M CA 0.284 55.261 55.300 -0.540 0.000 1.056 320 M CB 0.071 32.146 32.600 -0.876 0.000 1.388 320 M HN -0.106 nan 8.290 nan 0.000 0.487 321 K N 0.440 120.671 120.400 -0.282 0.000 3.020 321 K HA -0.176 4.095 4.320 -0.083 0.000 0.266 321 K C 0.813 177.296 176.600 -0.195 0.000 1.067 321 K CA 0.286 56.457 56.287 -0.193 0.000 0.780 321 K CB -1.745 30.670 32.500 -0.141 0.000 1.220 321 K HN 0.331 nan 8.250 nan 0.000 0.483 322 L N -0.291 120.781 121.223 -0.251 0.000 2.156 322 L HA 0.027 4.317 4.340 -0.083 0.000 0.208 322 L C 1.342 177.997 176.870 -0.359 0.000 1.095 322 L CA 1.114 55.794 54.840 -0.268 0.000 0.770 322 L CB -0.298 41.597 42.059 -0.274 0.000 0.914 322 L HN 0.356 nan 8.230 nan 0.000 0.439 323 I N -5.739 114.629 120.570 -0.337 0.000 3.002 323 I HA 0.380 4.501 4.170 -0.083 0.000 0.310 323 I C 0.122 176.140 176.117 -0.165 0.000 1.087 323 I CA -0.818 60.257 61.300 -0.375 0.000 1.017 323 I CB 1.561 39.317 38.000 -0.408 0.000 1.226 323 I HN -0.199 nan 8.210 nan 0.000 0.443 324 N N 0.800 119.455 118.700 -0.076 0.000 2.250 324 N HA 0.112 4.802 4.740 -0.083 0.000 0.190 324 N C -0.793 174.713 175.510 -0.007 0.000 1.116 324 N CA 0.432 53.462 53.050 -0.033 0.000 0.881 324 N CB 0.488 38.971 38.487 -0.008 0.000 1.006 324 N HN 0.696 nan 8.380 nan 0.000 0.491 325 D N -0.525 119.884 120.400 0.016 0.000 2.970 325 D HA 0.385 4.975 4.640 -0.083 0.000 0.230 325 D C 0.435 176.783 176.300 0.081 0.000 1.276 325 D CA -0.564 53.471 54.000 0.058 0.000 0.910 325 D CB 1.676 42.535 40.800 0.098 0.000 1.590 325 D HN -0.043 nan 8.370 nan 0.000 0.551 326 A N 3.383 126.248 122.820 0.075 0.000 2.042 326 A HA -0.247 4.023 4.320 -0.083 0.000 0.222 326 A C 1.743 179.417 177.584 0.150 0.000 1.167 326 A CA 1.700 53.789 52.037 0.087 0.000 0.649 326 A CB -0.937 18.116 19.000 0.087 0.000 0.809 326 A HN 0.732 nan 8.150 nan 0.000 0.457 327 Y N 0.697 121.028 120.300 0.052 0.000 2.509 327 Y HA -0.109 4.389 4.550 -0.087 0.000 0.293 327 Y C 1.556 177.524 175.900 0.114 0.000 1.133 327 Y CA 1.174 59.318 58.100 0.072 0.000 1.283 327 Y CB -0.039 38.455 38.460 0.056 0.000 1.001 327 Y HN 0.337 nan 8.280 nan 0.000 0.555 328 D N -0.224 120.254 120.400 0.130 0.000 2.117 328 D HA -0.205 4.386 4.640 -0.083 0.000 0.197 328 D C 2.261 178.722 176.300 0.268 0.000 0.987 328 D CA 1.505 55.625 54.000 0.201 0.000 0.829 328 D CB -0.409 40.576 40.800 0.310 0.000 0.961 328 D HN 0.339 nan 8.370 nan 0.000 0.460 329 S N 0.568 116.342 115.700 0.124 0.000 2.502 329 S HA -0.361 4.060 4.470 -0.083 0.000 0.288 329 S C 1.793 176.447 174.600 0.090 0.000 1.186 329 S CA 2.175 60.424 58.200 0.080 0.000 1.182 329 S CB -0.426 62.800 63.200 0.044 0.000 1.135 329 S HN 0.457 nan 8.310 nan 0.000 0.442 330 E N -0.544 119.669 120.200 0.021 0.000 2.023 330 E HA -0.237 4.064 4.350 -0.083 0.000 0.196 330 E C 1.837 178.423 176.600 -0.024 0.000 1.003 330 E CA 1.652 58.041 56.400 -0.017 0.000 0.809 330 E CB -0.441 29.204 29.700 -0.093 0.000 0.755 330 E HN 0.622 nan 8.360 nan 0.000 0.449 331 Y N 0.304 120.541 120.300 -0.104 0.000 1.967 331 Y HA -0.379 4.121 4.550 -0.084 0.000 0.260 331 Y C 1.815 177.597 175.900 -0.196 0.000 1.181 331 Y CA 2.522 60.529 58.100 -0.155 0.000 1.097 331 Y CB -0.978 37.371 38.460 -0.185 0.000 0.934 331 Y HN 0.127 nan 8.280 nan 0.000 0.492 332 F N 0.242 120.086 119.950 -0.177 0.000 2.008 332 F HA -0.301 4.181 4.527 -0.075 0.000 0.297 332 F C 2.733 178.310 175.800 -0.371 0.000 1.156 332 F CA 1.874 59.706 58.000 -0.280 0.000 1.191 332 F CB -1.581 37.367 39.000 -0.086 0.000 0.955 332 F HN 0.166 nan 8.300 nan 0.000 0.497 333 A N -0.538 122.199 122.820 -0.139 0.000 2.310 333 A HA -0.220 4.050 4.320 -0.083 0.000 0.216 333 A C 1.775 179.025 177.584 -0.555 0.000 1.197 333 A CA 2.069 53.855 52.037 -0.419 0.000 0.690 333 A CB -1.496 17.119 19.000 -0.642 0.000 0.779 333 A HN 0.565 nan 8.150 nan 0.000 0.496 334 T N -4.648 109.641 114.554 -0.442 0.000 3.044 334 T HA 0.259 4.559 4.350 -0.083 0.000 0.260 334 T C 1.184 175.697 174.700 -0.311 0.000 1.019 334 T CA 0.093 61.976 62.100 -0.361 0.000 0.921 334 T CB 0.206 68.908 68.868 -0.276 0.000 1.053 334 T HN 0.418 nan 8.240 nan 0.000 0.533 335 K N 1.587 121.766 120.400 -0.369 0.000 2.426 335 K HA 0.235 4.506 4.320 -0.083 0.000 0.193 335 K C 0.710 177.177 176.600 -0.222 0.000 1.028 335 K CA 0.224 56.313 56.287 -0.330 0.000 1.047 335 K CB 0.495 32.745 32.500 -0.415 0.000 0.821 335 K HN 0.512 nan 8.250 nan 0.000 0.513 336 V N -2.064 117.728 119.914 -0.202 0.000 2.914 336 V HA 0.232 4.302 4.120 -0.083 0.000 0.314 336 V C 0.765 176.836 176.094 -0.038 0.000 1.084 336 V CA -0.918 61.326 62.300 -0.094 0.000 0.963 336 V CB 2.150 33.926 31.823 -0.078 0.000 1.025 336 V HN -0.077 nan 8.190 nan 0.000 0.432 337 Q N 2.556 122.376 119.800 0.034 0.000 2.187 337 Q HA 0.108 4.398 4.340 -0.083 0.000 0.199 337 Q C 0.506 176.556 176.000 0.084 0.000 0.957 337 Q CA 1.762 57.596 55.803 0.052 0.000 0.857 337 Q CB 0.115 28.887 28.738 0.057 0.000 0.929 337 Q HN 1.038 nan 8.270 nan 0.000 0.453 338 N N -1.433 117.322 118.700 0.092 0.000 3.588 338 N HA 0.145 4.836 4.740 -0.083 0.000 0.340 338 N C -0.540 175.031 175.510 0.102 0.000 1.609 338 N CA -0.177 52.927 53.050 0.089 0.000 0.811 338 N CB 0.750 39.294 38.487 0.094 0.000 2.184 338 N HN -0.148 nan 8.380 nan 0.000 0.577 339 T N -3.192 111.368 114.554 0.011 0.000 3.355 339 T HA 0.320 4.620 4.350 -0.083 0.000 0.276 339 T C -0.017 174.506 174.700 -0.295 0.000 1.003 339 T CA -0.405 61.660 62.100 -0.059 0.000 0.943 339 T CB -1.040 67.792 68.868 -0.060 0.000 1.158 339 T HN 0.566 nan 8.240 nan 0.000 0.513 340 N N 1.743 120.184 118.700 -0.430 0.000 2.693 340 N HA -0.212 4.479 4.740 -0.083 0.000 0.250 340 N C 1.302 176.725 175.510 -0.145 0.000 1.033 340 N CA 1.624 54.469 53.050 -0.342 0.000 0.747 340 N CB -1.481 36.694 38.487 -0.520 0.000 0.964 340 N HN 1.172 nan 8.380 nan 0.000 0.540 341 G N -3.229 105.524 108.800 -0.078 0.000 2.155 341 G HA2 -0.329 3.581 3.960 -0.083 0.000 0.257 341 G HA3 -0.329 3.581 3.960 -0.083 0.000 0.257 341 G C 0.225 175.149 174.900 0.041 0.000 0.983 341 G CA 0.382 45.491 45.100 0.015 0.000 0.676 341 G HN 0.497 nan 8.290 nan 0.000 0.528 342 V N -0.204 119.677 119.914 -0.056 0.000 2.775 342 V HA 0.577 4.647 4.120 -0.083 0.000 0.299 342 V C 0.165 176.182 176.094 -0.128 0.000 1.062 342 V CA -0.055 62.248 62.300 0.006 0.000 1.063 342 V CB 1.113 32.939 31.823 0.005 0.000 0.994 342 V HN 0.243 nan 8.190 nan 0.000 0.483 343 Y N 1.407 121.783 120.300 0.128 0.000 2.457 343 Y HA 0.554 5.054 4.550 -0.084 0.000 0.343 343 Y C -0.268 175.720 175.900 0.146 0.000 0.994 343 Y CA -0.716 57.488 58.100 0.174 0.000 1.031 343 Y CB 2.333 40.905 38.460 0.187 0.000 1.246 343 Y HN 0.309 nan 8.280 nan 0.000 0.449 344 V N 4.895 125.006 119.914 0.328 0.000 2.334 344 V HA 0.369 4.439 4.120 -0.083 0.000 0.281 344 V C -0.705 175.561 176.094 0.287 0.000 1.016 344 V CA -0.824 61.605 62.300 0.214 0.000 0.832 344 V CB 1.231 33.162 31.823 0.181 0.000 0.999 344 V HN 0.507 nan 8.190 nan 0.000 0.439 345 V N 8.466 128.429 119.914 0.082 0.000 2.333 345 V HA 0.347 4.418 4.120 -0.083 0.000 0.274 345 V C -1.953 174.120 176.094 -0.035 0.000 1.028 345 V CA -1.485 60.864 62.300 0.082 0.000 0.851 345 V CB 1.806 33.575 31.823 -0.091 0.000 1.000 345 V HN 0.767 nan 8.190 nan 0.000 0.456 346 P HA 0.293 nan 4.420 nan 0.000 0.208 346 P C 0.221 177.682 177.300 0.269 0.000 1.837 346 P CA -0.207 63.057 63.100 0.274 0.000 0.953 346 P CB 0.598 32.594 31.700 0.492 0.000 1.870 347 A N 0.051 122.820 122.820 -0.085 0.000 2.840 347 A HA 0.196 4.466 4.320 -0.083 0.000 0.269 347 A C 0.895 178.432 177.584 -0.079 0.000 1.439 347 A CA -0.375 51.639 52.037 -0.038 0.000 1.083 347 A CB -1.501 17.445 19.000 -0.090 0.000 1.019 347 A HN 0.099 nan 8.150 nan 0.000 0.607 348 F N -0.791 119.073 119.950 -0.144 0.000 2.192 348 F HA -0.105 4.390 4.527 -0.053 0.000 0.301 348 F C 2.168 177.915 175.800 -0.088 0.000 1.079 348 F CA 1.954 59.844 58.000 -0.182 0.000 1.303 348 F CB -0.221 38.628 39.000 -0.251 0.000 1.024 348 F HN 0.280 nan 8.300 nan 0.000 0.494 349 T N -0.296 114.393 114.554 0.226 0.000 3.296 349 T HA 0.511 4.811 4.350 -0.083 0.000 0.285 349 T C 0.336 175.218 174.700 0.305 0.000 1.014 349 T CA 0.499 62.708 62.100 0.181 0.000 0.920 349 T CB -0.785 68.130 68.868 0.078 0.000 1.143 349 T HN 0.552 nan 8.240 nan 0.000 0.522 350 G N 1.132 110.058 108.800 0.210 0.000 2.725 350 G HA2 -0.142 3.768 3.960 -0.083 0.000 0.220 350 G HA3 -0.142 3.768 3.960 -0.083 0.000 0.220 350 G C 0.025 174.974 174.900 0.082 0.000 1.357 350 G CA -0.473 44.730 45.100 0.172 0.000 0.866 350 G HN 0.153 nan 8.290 nan 0.000 0.548 351 L N 1.426 122.614 121.223 -0.058 0.000 2.051 351 L HA 0.540 4.830 4.340 -0.083 0.000 0.202 351 L C 2.297 178.662 176.870 -0.841 0.000 1.097 351 L CA 3.392 58.068 54.840 -0.273 0.000 0.762 351 L CB -1.739 40.261 42.059 -0.098 0.000 0.913 351 L HN 2.687 nan 8.230 nan 0.000 0.447 352 G N -1.921 106.252 108.800 -1.044 0.000 2.661 352 G HA2 0.112 4.022 3.960 -0.083 0.000 0.685 352 G HA3 0.112 4.022 3.960 -0.083 0.000 0.685 352 G C -0.230 173.564 174.900 -1.843 0.000 1.298 352 G CA -0.424 43.556 45.100 -1.867 0.000 0.855 352 G HN 0.664 nan 8.290 nan 0.000 0.560 353 A N 0.353 121.966 122.820 -2.012 0.000 2.406 353 A HA 0.696 4.967 4.320 -0.083 0.000 0.243 353 A C -0.663 176.368 177.584 -0.922 0.000 1.082 353 A CA -0.005 51.172 52.037 -1.433 0.000 0.786 353 A CB 0.334 18.992 19.000 -0.571 0.000 1.029 353 A HN 0.609 nan 8.150 nan 0.000 0.495 354 P HA 0.074 nan 4.420 nan 0.000 0.255 354 P C 0.174 177.068 177.300 -0.677 0.000 1.248 354 P CA 0.568 63.260 63.100 -0.681 0.000 0.807 354 P CB -0.035 31.381 31.700 -0.473 0.000 1.150 355 Y N -1.063 118.938 120.300 -0.499 0.000 2.084 355 Y HA -0.023 4.476 4.550 -0.085 0.000 0.279 355 Y C 0.520 176.296 175.900 -0.206 0.000 1.119 355 Y CA 0.432 58.351 58.100 -0.302 0.000 1.101 355 Y CB -1.368 36.952 38.460 -0.233 0.000 0.989 355 Y HN -0.115 nan 8.280 nan 0.000 0.484 356 W N 1.002 122.352 121.300 0.083 0.000 3.287 356 W HA -0.084 4.526 4.660 -0.085 0.000 0.447 356 W C -0.860 175.701 176.519 0.071 0.000 1.800 356 W CA 0.137 57.514 57.345 0.053 0.000 0.512 356 W CB -1.095 28.420 29.460 0.090 0.000 2.872 356 W HN 0.146 nan 8.180 nan 0.000 0.527 357 D N 2.549 123.054 120.400 0.174 0.000 2.365 357 D HA 0.235 4.826 4.640 -0.083 0.000 0.235 357 D C -1.507 174.811 176.300 0.029 0.000 1.368 357 D CA -1.776 52.293 54.000 0.116 0.000 1.001 357 D CB 1.729 42.593 40.800 0.107 0.000 1.364 357 D HN -0.117 nan 8.370 nan 0.000 0.577 358 P HA -0.051 nan 4.420 nan 0.000 0.226 358 P C 0.792 177.891 177.300 -0.334 0.000 1.153 358 P CA 0.734 63.653 63.100 -0.302 0.000 0.777 358 P CB 0.155 31.489 31.700 -0.610 0.000 0.794 359 Y N -0.136 120.259 120.300 0.158 0.000 2.510 359 Y HA 0.343 4.844 4.550 -0.081 0.000 0.273 359 Y C 1.590 177.594 175.900 0.173 0.000 1.119 359 Y CA -0.804 57.401 58.100 0.176 0.000 1.286 359 Y CB -1.257 37.327 38.460 0.205 0.000 1.061 359 Y HN -0.163 nan 8.280 nan 0.000 0.542 360 A N 1.832 124.784 122.820 0.220 0.000 2.511 360 A HA 0.361 4.631 4.320 -0.083 0.000 0.242 360 A C 0.448 178.070 177.584 0.064 0.000 1.069 360 A CA -0.223 51.887 52.037 0.121 0.000 0.763 360 A CB 0.181 19.197 19.000 0.027 0.000 1.001 360 A HN 0.122 nan 8.150 nan 0.000 0.498 361 R N 0.988 121.469 120.500 -0.031 0.000 2.923 361 R HA 0.626 4.917 4.340 -0.083 0.000 0.252 361 R C 0.424 176.485 176.300 -0.398 0.000 1.130 361 R CA -0.209 55.761 56.100 -0.217 0.000 1.043 361 R CB 1.401 31.529 30.300 -0.286 0.000 1.205 361 R HN 0.837 nan 8.270 nan 0.000 0.495 362 G N -0.521 107.890 108.800 -0.648 0.000 2.400 362 G HA2 0.602 4.512 3.960 -0.083 0.000 0.301 362 G HA3 0.602 4.512 3.960 -0.083 0.000 0.301 362 G C -1.026 173.418 174.900 -0.760 0.000 1.154 362 G CA -0.086 44.506 45.100 -0.846 0.000 0.852 362 G HN 0.596 nan 8.290 nan 0.000 0.511 363 A N 0.584 123.006 122.820 -0.663 0.000 2.593 363 A HA 0.826 5.097 4.320 -0.083 0.000 0.290 363 A C -1.219 175.935 177.584 -0.716 0.000 1.126 363 A CA -0.652 50.940 52.037 -0.741 0.000 0.695 363 A CB 1.248 19.724 19.000 -0.873 0.000 1.290 363 A HN 0.705 nan 8.150 nan 0.000 0.414 364 I N 0.092 120.181 120.570 -0.802 0.000 2.582 364 I HA 0.620 4.741 4.170 -0.083 0.000 0.292 364 I C -1.480 174.263 176.117 -0.624 0.000 1.066 364 I CA -0.204 60.770 61.300 -0.544 0.000 1.053 364 I CB 1.999 39.873 38.000 -0.210 0.000 1.241 364 I HN 0.542 nan 8.210 nan 0.000 0.421 365 F N 1.693 121.649 119.950 0.010 0.000 2.620 365 F HA 0.696 5.175 4.527 -0.080 0.000 0.320 365 F C 0.930 176.769 175.800 0.065 0.000 1.069 365 F CA -1.031 56.975 58.000 0.010 0.000 0.953 365 F CB 1.859 40.842 39.000 -0.029 0.000 1.322 365 F HN 0.606 nan 8.300 nan 0.000 0.479 366 G N 1.321 110.270 108.800 0.249 0.000 2.171 366 G HA2 -0.237 3.674 3.960 -0.083 0.000 0.238 366 G HA3 -0.237 3.674 3.960 -0.083 0.000 0.238 366 G C -0.608 174.346 174.900 0.090 0.000 1.039 366 G CA -0.541 44.651 45.100 0.154 0.000 0.759 366 G HN 0.537 nan 8.290 nan 0.000 0.501 367 L N 1.470 122.742 121.223 0.082 0.000 2.331 367 L HA 0.613 4.903 4.340 -0.083 0.000 0.278 367 L C 1.073 177.964 176.870 0.036 0.000 1.106 367 L CA 0.423 55.292 54.840 0.048 0.000 0.824 367 L CB 1.152 43.231 42.059 0.034 0.000 1.142 367 L HN 0.462 nan 8.230 nan 0.000 0.443 368 T N -1.048 113.522 114.554 0.027 0.000 2.896 368 T HA 0.405 4.705 4.350 -0.083 0.000 0.297 368 T C 0.907 175.621 174.700 0.024 0.000 1.108 368 T CA -1.035 61.077 62.100 0.021 0.000 1.004 368 T CB 1.724 70.599 68.868 0.012 0.000 1.159 368 T HN 0.505 nan 8.240 nan 0.000 0.499 369 R N 0.862 121.376 120.500 0.022 0.000 2.119 369 R HA -0.053 4.238 4.340 -0.083 0.000 0.246 369 R C 2.092 178.412 176.300 0.034 0.000 1.146 369 R CA 1.705 57.820 56.100 0.024 0.000 0.962 369 R CB -0.849 29.463 30.300 0.020 0.000 0.863 369 R HN 0.823 nan 8.270 nan 0.000 0.442 370 G N 0.949 109.770 108.800 0.035 0.000 3.327 370 G HA2 0.178 4.089 3.960 -0.083 0.000 0.240 370 G HA3 0.178 4.089 3.960 -0.083 0.000 0.240 370 G C -0.007 174.955 174.900 0.103 0.000 1.222 370 G CA -0.308 44.826 45.100 0.056 0.000 0.871 370 G HN -0.017 nan 8.290 nan 0.000 0.525 371 V N 2.319 122.292 119.914 0.097 0.000 2.385 371 V HA 0.201 4.271 4.120 -0.083 0.000 0.269 371 V C -0.111 176.105 176.094 0.204 0.000 1.043 371 V CA -0.973 61.438 62.300 0.185 0.000 0.906 371 V CB 0.443 32.319 31.823 0.087 0.000 0.995 371 V HN 0.557 nan 8.190 nan 0.000 0.467 372 N N 4.776 123.630 118.700 0.257 0.000 2.491 372 N HA 0.528 5.218 4.740 -0.083 0.000 0.279 372 N C 0.998 176.516 175.510 0.013 0.000 1.236 372 N CA -0.246 52.837 53.050 0.056 0.000 0.982 372 N CB 0.937 39.404 38.487 -0.033 0.000 1.194 372 N HN 0.414 nan 8.380 nan 0.000 0.582 373 A N -0.233 122.579 122.820 -0.013 0.000 2.070 373 A HA -0.199 4.071 4.320 -0.083 0.000 0.220 373 A C 1.572 179.130 177.584 -0.043 0.000 1.159 373 A CA 1.186 53.210 52.037 -0.022 0.000 0.656 373 A CB -0.929 18.049 19.000 -0.038 0.000 0.800 373 A HN 0.681 nan 8.150 nan 0.000 0.453 374 N N 0.156 118.799 118.700 -0.096 0.000 2.069 374 N HA -0.177 4.513 4.740 -0.083 0.000 0.191 374 N C 1.424 176.844 175.510 -0.151 0.000 1.031 374 N CA 2.011 54.983 53.050 -0.129 0.000 0.852 374 N CB -0.805 37.528 38.487 -0.257 0.000 1.018 374 N HN 0.798 nan 8.380 nan 0.000 0.423 375 H N 0.325 119.381 119.070 -0.024 0.000 2.387 375 H HA -0.021 4.485 4.556 -0.083 0.000 0.299 375 H C 1.803 177.119 175.328 -0.021 0.000 1.099 375 H CA 0.953 56.981 56.048 -0.035 0.000 1.315 375 H CB 0.016 29.763 29.762 -0.025 0.000 1.380 375 H HN 0.141 nan 8.280 nan 0.000 0.513 376 I N 0.679 121.304 120.570 0.093 0.000 2.113 376 I HA -0.226 3.894 4.170 -0.083 0.000 0.238 376 I C 2.381 178.538 176.117 0.068 0.000 1.070 376 I CA 1.302 62.651 61.300 0.083 0.000 1.332 376 I CB -1.086 36.956 38.000 0.070 0.000 1.044 376 I HN 0.268 nan 8.210 nan 0.000 0.402 377 I N 0.606 121.186 120.570 0.016 0.000 2.113 377 I HA -0.369 3.752 4.170 -0.083 0.000 0.242 377 I C 2.913 179.032 176.117 0.004 0.000 1.064 377 I CA 1.777 63.075 61.300 -0.004 0.000 1.320 377 I CB -0.437 37.522 38.000 -0.069 0.000 1.028 377 I HN 0.218 nan 8.210 nan 0.000 0.406 378 R N 0.956 121.432 120.500 -0.040 0.000 2.083 378 R HA -0.233 4.057 4.340 -0.083 0.000 0.237 378 R C 2.345 178.642 176.300 -0.005 0.000 1.137 378 R CA 1.809 57.859 56.100 -0.084 0.000 0.951 378 R CB -0.367 29.837 30.300 -0.159 0.000 0.851 378 R HN 0.396 nan 8.270 nan 0.000 0.434 379 A N 0.157 122.991 122.820 0.024 0.000 1.883 379 A HA -0.184 4.087 4.320 -0.083 0.000 0.217 379 A C 2.209 179.859 177.584 0.110 0.000 1.186 379 A CA 2.197 54.263 52.037 0.049 0.000 0.624 379 A CB -1.183 17.858 19.000 0.068 0.000 0.822 379 A HN 0.525 nan 8.150 nan 0.000 0.444 380 T N 0.827 115.455 114.554 0.124 0.000 2.592 380 T HA -0.232 4.068 4.350 -0.083 0.000 0.267 380 T C 1.803 176.582 174.700 0.131 0.000 1.060 380 T CA 1.779 63.972 62.100 0.154 0.000 1.167 380 T CB -0.620 68.351 68.868 0.172 0.000 0.863 380 T HN 0.399 nan 8.240 nan 0.000 0.431 381 L N 0.834 122.125 121.223 0.112 0.000 1.956 381 L HA -0.205 4.086 4.340 -0.083 0.000 0.216 381 L C 2.811 179.707 176.870 0.044 0.000 1.073 381 L CA 1.911 56.824 54.840 0.121 0.000 0.762 381 L CB -0.878 41.337 42.059 0.260 0.000 0.889 381 L HN 0.429 nan 8.230 nan 0.000 0.433 382 E N 0.404 120.574 120.200 -0.049 0.000 2.147 382 E HA -0.267 4.033 4.350 -0.083 0.000 0.199 382 E C 2.176 178.757 176.600 -0.032 0.000 1.005 382 E CA 1.700 57.969 56.400 -0.218 0.000 0.810 382 E CB -0.392 29.027 29.700 -0.469 0.000 0.736 382 E HN 0.636 nan 8.360 nan 0.000 0.460 383 S N 1.276 117.067 115.700 0.151 0.000 2.392 383 S HA -0.236 4.184 4.470 -0.083 0.000 0.232 383 S C 2.050 176.630 174.600 -0.033 0.000 1.041 383 S CA 1.243 59.532 58.200 0.148 0.000 1.026 383 S CB -0.637 62.733 63.200 0.283 0.000 0.845 383 S HN 0.195 nan 8.310 nan 0.000 0.465 384 I N 2.774 123.351 120.570 0.012 0.000 2.113 384 I HA -0.176 3.945 4.170 -0.083 0.000 0.238 384 I C 3.115 179.197 176.117 -0.057 0.000 1.070 384 I CA 1.298 62.604 61.300 0.011 0.000 1.332 384 I CB -0.886 37.175 38.000 0.102 0.000 1.044 384 I HN 0.406 nan 8.210 nan 0.000 0.402 385 A N 0.231 123.003 122.820 -0.079 0.000 1.927 385 A HA -0.279 3.991 4.320 -0.083 0.000 0.220 385 A C 2.169 179.541 177.584 -0.353 0.000 1.185 385 A CA 2.008 53.941 52.037 -0.173 0.000 0.639 385 A CB -1.198 17.769 19.000 -0.054 0.000 0.820 385 A HN 0.432 nan 8.150 nan 0.000 0.451 386 Y N -0.398 119.735 120.300 -0.278 0.000 2.036 386 Y HA -0.265 4.234 4.550 -0.084 0.000 0.273 386 Y C 2.795 178.416 175.900 -0.465 0.000 1.135 386 Y CA 1.802 59.515 58.100 -0.646 0.000 1.106 386 Y CB -1.146 36.191 38.460 -1.871 0.000 0.976 386 Y HN 0.379 nan 8.280 nan 0.000 0.483 387 Q N -0.624 118.994 119.800 -0.303 0.000 2.156 387 Q HA -0.259 4.032 4.340 -0.083 0.000 0.211 387 Q C 2.169 178.114 176.000 -0.093 0.000 0.995 387 Q CA 2.561 58.333 55.803 -0.051 0.000 0.877 387 Q CB -0.611 28.100 28.738 -0.044 0.000 0.920 387 Q HN 0.496 nan 8.270 nan 0.000 0.416 388 T N 0.210 114.677 114.554 -0.146 0.000 2.674 388 T HA -0.185 4.116 4.350 -0.083 0.000 0.265 388 T C 1.665 176.292 174.700 -0.121 0.000 1.039 388 T CA 1.203 63.209 62.100 -0.157 0.000 1.150 388 T CB -0.218 68.563 68.868 -0.144 0.000 0.864 388 T HN 0.263 nan 8.240 nan 0.000 0.427 389 R N 0.685 121.110 120.500 -0.125 0.000 2.200 389 R HA -0.137 4.154 4.340 -0.083 0.000 0.234 389 R C 1.653 177.946 176.300 -0.011 0.000 1.127 389 R CA 1.382 57.404 56.100 -0.130 0.000 0.989 389 R CB -0.243 29.905 30.300 -0.253 0.000 0.869 389 R HN 0.362 nan 8.270 nan 0.000 0.459 390 D N -0.241 120.207 120.400 0.082 0.000 2.084 390 D HA -0.136 4.454 4.640 -0.083 0.000 0.196 390 D C 1.951 178.229 176.300 -0.036 0.000 0.985 390 D CA 1.727 55.799 54.000 0.120 0.000 0.826 390 D CB -0.196 40.646 40.800 0.071 0.000 0.978 390 D HN 0.224 nan 8.370 nan 0.000 0.456 391 V N -0.066 119.789 119.914 -0.099 0.000 2.427 391 V HA -0.125 3.945 4.120 -0.083 0.000 0.248 391 V C 2.558 178.613 176.094 -0.065 0.000 1.051 391 V CA 0.944 63.178 62.300 -0.110 0.000 1.048 391 V CB -1.092 30.655 31.823 -0.128 0.000 0.666 391 V HN 0.066 nan 8.190 nan 0.000 0.456 392 L N 0.744 121.925 121.223 -0.070 0.000 2.089 392 L HA -0.224 4.066 4.340 -0.083 0.000 0.213 392 L C 2.785 179.627 176.870 -0.047 0.000 1.079 392 L CA 2.426 57.228 54.840 -0.062 0.000 0.758 392 L CB -0.430 41.578 42.059 -0.085 0.000 0.891 392 L HN 0.452 nan 8.230 nan 0.000 0.433 393 E N -0.463 119.715 120.200 -0.037 0.000 2.033 393 E HA -0.166 4.134 4.350 -0.083 0.000 0.189 393 E C 2.239 178.837 176.600 -0.003 0.000 0.979 393 E CA 0.938 57.327 56.400 -0.018 0.000 0.802 393 E CB -0.406 29.298 29.700 0.008 0.000 0.763 393 E HN 0.625 nan 8.360 nan 0.000 0.449 394 A N 1.732 124.550 122.820 -0.003 0.000 1.971 394 A HA -0.300 3.971 4.320 -0.083 0.000 0.222 394 A C 2.209 179.803 177.584 0.016 0.000 1.182 394 A CA 2.235 54.276 52.037 0.008 0.000 0.649 394 A CB -0.638 18.361 19.000 -0.003 0.000 0.818 394 A HN 0.260 nan 8.150 nan 0.000 0.458 395 M N -0.435 119.169 119.600 0.007 0.000 2.077 395 M HA -0.198 4.232 4.480 -0.083 0.000 0.261 395 M C 2.322 178.627 176.300 0.007 0.000 1.070 395 M CA 2.134 57.441 55.300 0.012 0.000 1.125 395 M CB -0.331 32.272 32.600 0.005 0.000 1.339 395 M HN 0.540 nan 8.290 nan 0.000 0.409 396 Q N 0.256 120.053 119.800 -0.005 0.000 2.170 396 Q HA -0.115 4.175 4.340 -0.083 0.000 0.203 396 Q C 2.109 178.110 176.000 0.002 0.000 0.976 396 Q CA 1.508 57.306 55.803 -0.009 0.000 0.858 396 Q CB -0.961 27.762 28.738 -0.025 0.000 0.907 396 Q HN 0.666 nan 8.270 nan 0.000 0.433 397 A N 2.757 125.582 122.820 0.008 0.000 1.844 397 A HA -0.264 4.006 4.320 -0.083 0.000 0.214 397 A C 1.818 179.413 177.584 0.019 0.000 1.217 397 A CA 1.878 53.925 52.037 0.017 0.000 0.644 397 A CB -1.044 17.971 19.000 0.024 0.000 0.850 397 A HN 0.243 nan 8.150 nan 0.000 0.456 398 D N -0.661 119.753 120.400 0.024 0.000 2.242 398 D HA -0.181 4.410 4.640 -0.083 0.000 0.190 398 D C 2.176 178.489 176.300 0.020 0.000 1.012 398 D CA 2.352 56.367 54.000 0.026 0.000 0.875 398 D CB -0.180 40.640 40.800 0.033 0.000 0.922 398 D HN 0.566 nan 8.370 nan 0.000 0.448 399 S N -2.263 113.448 115.700 0.018 0.000 2.539 399 S HA 0.354 4.774 4.470 -0.083 0.000 0.221 399 S C 1.581 176.190 174.600 0.014 0.000 0.987 399 S CA 0.762 58.972 58.200 0.017 0.000 0.929 399 S CB 0.998 64.210 63.200 0.020 0.000 0.832 399 S HN 0.353 nan 8.310 nan 0.000 0.492 400 G N 1.091 109.897 108.800 0.010 0.000 2.168 400 G HA2 -0.248 3.663 3.960 -0.083 0.000 0.263 400 G HA3 -0.248 3.663 3.960 -0.083 0.000 0.263 400 G C -0.100 174.803 174.900 0.005 0.000 0.977 400 G CA 0.635 45.739 45.100 0.008 0.000 0.659 400 G HN 0.630 nan 8.290 nan 0.000 0.533 401 I N 0.119 120.690 120.570 0.001 0.000 2.406 401 I HA 0.427 4.547 4.170 -0.083 0.000 0.290 401 I C 0.506 176.602 176.117 -0.034 0.000 0.999 401 I CA -1.054 60.243 61.300 -0.005 0.000 1.124 401 I CB 1.852 39.858 38.000 0.011 0.000 1.289 401 I HN 0.196 nan 8.210 nan 0.000 0.441 402 R N 6.591 127.048 120.500 -0.071 0.000 2.196 402 R HA 0.422 4.712 4.340 -0.083 0.000 0.340 402 R C -1.089 175.079 176.300 -0.219 0.000 1.043 402 R CA -0.701 55.316 56.100 -0.139 0.000 0.883 402 R CB 0.657 30.869 30.300 -0.148 0.000 1.078 402 R HN 0.496 nan 8.270 nan 0.000 0.462 403 L N 4.523 125.656 121.223 -0.149 0.000 2.534 403 L HA 0.015 4.306 4.340 -0.083 0.000 0.271 403 L C 0.982 177.739 176.870 -0.188 0.000 1.178 403 L CA 0.819 55.592 54.840 -0.112 0.000 0.907 403 L CB 0.463 42.488 42.059 -0.057 0.000 1.164 403 L HN 0.760 nan 8.230 nan 0.000 0.482 404 H N 2.147 121.212 119.070 -0.008 0.000 2.363 404 H HA 0.239 4.745 4.556 -0.083 0.000 0.301 404 H C 0.403 175.726 175.328 -0.007 0.000 1.074 404 H CA 0.990 57.033 56.048 -0.008 0.000 1.354 404 H CB 0.306 30.066 29.762 -0.004 0.000 1.397 404 H HN 0.684 nan 8.280 nan 0.000 0.516 405 A N 0.188 123.069 122.820 0.102 0.000 2.498 405 A HA 0.496 4.766 4.320 -0.083 0.000 0.298 405 A C -1.467 176.136 177.584 0.032 0.000 1.075 405 A CA -0.666 51.406 52.037 0.059 0.000 0.714 405 A CB 1.401 20.439 19.000 0.064 0.000 1.299 405 A HN 0.184 nan 8.150 nan 0.000 0.407 406 L N 1.741 122.976 121.223 0.021 0.000 2.287 406 L HA 0.559 4.849 4.340 -0.083 0.000 0.287 406 L C -0.223 176.666 176.870 0.032 0.000 1.022 406 L CA -0.775 54.076 54.840 0.018 0.000 0.814 406 L CB 1.256 43.318 42.059 0.004 0.000 1.217 406 L HN 0.896 nan 8.230 nan 0.000 0.420 407 R N 4.396 124.920 120.500 0.041 0.000 2.216 407 R HA 0.468 4.758 4.340 -0.083 0.000 0.332 407 R C -0.896 175.445 176.300 0.069 0.000 1.056 407 R CA -0.249 55.879 56.100 0.046 0.000 0.901 407 R CB 0.534 30.858 30.300 0.040 0.000 1.039 407 R HN 0.462 nan 8.270 nan 0.000 0.456 408 V N 0.652 120.606 119.914 0.067 0.000 3.181 408 V HA 0.908 4.978 4.120 -0.083 0.000 0.314 408 V C -0.947 175.207 176.094 0.100 0.000 1.173 408 V CA -0.477 61.897 62.300 0.123 0.000 1.052 408 V CB 2.261 34.159 31.823 0.125 0.000 1.123 408 V HN 0.958 nan 8.190 nan 0.000 0.454 409 D N -1.750 118.751 120.400 0.168 0.000 2.926 409 D HA 0.649 5.240 4.640 -0.083 0.000 0.282 409 D C -0.362 176.061 176.300 0.204 0.000 1.201 409 D CA 0.385 54.461 54.000 0.127 0.000 0.735 409 D CB 0.673 41.528 40.800 0.090 0.000 1.257 409 D HN 2.215 nan 8.370 nan 0.000 0.428 410 G N -1.797 107.088 108.800 0.141 0.000 2.354 410 G HA2 0.475 4.386 3.960 -0.083 0.000 0.582 410 G HA3 0.475 4.386 3.960 -0.083 0.000 0.582 410 G C 0.672 175.645 174.900 0.121 0.000 1.316 410 G CA 0.045 45.241 45.100 0.160 0.000 0.995 410 G HN 1.327 nan 8.290 nan 0.000 0.573 411 G N -0.257 108.618 108.800 0.126 0.000 2.422 411 G HA2 0.269 4.180 3.960 -0.083 0.000 0.218 411 G HA3 0.269 4.180 3.960 -0.083 0.000 0.218 411 G C 1.896 176.854 174.900 0.097 0.000 1.146 411 G CA 2.439 47.601 45.100 0.103 0.000 0.769 411 G HN 1.925 nan 8.290 nan 0.000 0.547 412 A N 0.530 123.417 122.820 0.112 0.000 2.208 412 A HA 0.265 4.535 4.320 -0.083 0.000 0.209 412 A C 2.378 179.943 177.584 -0.032 0.000 1.161 412 A CA 1.157 53.237 52.037 0.071 0.000 0.782 412 A CB -0.382 18.682 19.000 0.106 0.000 0.816 412 A HN 0.890 nan 8.150 nan 0.000 0.477 413 V N -2.966 116.914 119.914 -0.057 0.000 3.330 413 V HA -0.003 4.067 4.120 -0.083 0.000 0.273 413 V C 1.960 178.005 176.094 -0.081 0.000 1.179 413 V CA 1.590 63.785 62.300 -0.174 0.000 1.174 413 V CB -1.193 30.498 31.823 -0.220 0.000 0.794 413 V HN 0.452 nan 8.190 nan 0.000 0.527 414 A N 0.909 123.737 122.820 0.013 0.000 1.897 414 A HA -0.080 4.190 4.320 -0.083 0.000 0.215 414 A C 1.466 179.101 177.584 0.086 0.000 1.181 414 A CA 1.089 53.179 52.037 0.087 0.000 0.620 414 A CB -0.942 18.151 19.000 0.155 0.000 0.821 414 A HN 0.667 nan 8.150 nan 0.000 0.443 415 N N 1.172 119.899 118.700 0.046 0.000 2.394 415 N HA -0.061 4.630 4.740 -0.083 0.000 0.277 415 N C 0.840 176.360 175.510 0.017 0.000 1.346 415 N CA 0.037 53.111 53.050 0.039 0.000 0.910 415 N CB 0.109 38.619 38.487 0.039 0.000 1.201 415 N HN 0.351 nan 8.380 nan 0.000 0.488 416 N N 2.467 121.237 118.700 0.117 0.000 2.188 416 N HA -0.175 4.515 4.740 -0.083 0.000 0.184 416 N C 1.299 176.932 175.510 0.205 0.000 1.018 416 N CA 0.765 53.953 53.050 0.229 0.000 0.858 416 N CB -0.136 38.501 38.487 0.250 0.000 0.989 416 N HN 0.563 nan 8.380 nan 0.000 0.426 417 F N 2.626 122.610 119.950 0.056 0.000 2.046 417 F HA -0.147 4.329 4.527 -0.086 0.000 0.297 417 F C 2.260 178.083 175.800 0.039 0.000 1.123 417 F CA 1.065 59.094 58.000 0.049 0.000 1.199 417 F CB -0.816 38.185 39.000 0.001 0.000 0.972 417 F HN -0.060 nan 8.300 nan 0.000 0.474 418 L N 0.173 121.243 121.223 -0.255 0.000 2.043 418 L HA -0.249 4.041 4.340 -0.083 0.000 0.212 418 L C 2.236 178.864 176.870 -0.404 0.000 1.075 418 L CA 1.878 56.493 54.840 -0.375 0.000 0.752 418 L CB -0.767 41.209 42.059 -0.139 0.000 0.891 418 L HN 0.302 nan 8.230 nan 0.000 0.432 419 M N -0.281 119.053 119.600 -0.444 0.000 2.065 419 M HA -0.255 4.176 4.480 -0.083 0.000 0.259 419 M C 2.238 178.198 176.300 -0.567 0.000 1.071 419 M CA 1.984 56.839 55.300 -0.742 0.000 1.109 419 M CB -1.293 30.465 32.600 -1.404 0.000 1.313 419 M HN 0.339 nan 8.290 nan 0.000 0.408 420 Q N -0.142 119.512 119.800 -0.243 0.000 2.014 420 Q HA -0.214 4.076 4.340 -0.083 0.000 0.207 420 Q C 1.972 177.882 176.000 -0.149 0.000 0.993 420 Q CA 2.096 57.914 55.803 0.025 0.000 0.850 420 Q CB -0.875 27.948 28.738 0.141 0.000 0.916 420 Q HN 0.388 nan 8.270 nan 0.000 0.417 421 F N 0.945 120.620 119.950 -0.459 0.000 2.087 421 F HA -0.307 4.171 4.527 -0.082 0.000 0.299 421 F C 2.341 177.931 175.800 -0.349 0.000 1.100 421 F CA 2.346 60.058 58.000 -0.480 0.000 1.226 421 F CB -0.796 37.729 39.000 -0.793 0.000 0.983 421 F HN 0.313 nan 8.300 nan 0.000 0.479 422 Q N 0.044 119.646 119.800 -0.331 0.000 2.045 422 Q HA -0.224 4.066 4.340 -0.083 0.000 0.206 422 Q C 2.509 178.306 176.000 -0.338 0.000 0.991 422 Q CA 2.584 58.185 55.803 -0.336 0.000 0.851 422 Q CB -0.917 27.672 28.738 -0.248 0.000 0.911 422 Q HN 0.419 nan 8.270 nan 0.000 0.418 423 S N -0.350 115.195 115.700 -0.257 0.000 2.353 423 S HA -0.215 4.205 4.470 -0.083 0.000 0.222 423 S C 1.420 175.896 174.600 -0.207 0.000 1.035 423 S CA 1.626 59.727 58.200 -0.165 0.000 1.025 423 S CB -0.679 62.494 63.200 -0.044 0.000 0.902 423 S HN 0.544 nan 8.310 nan 0.000 0.440 424 D N 0.916 121.160 120.400 -0.261 0.000 2.108 424 D HA -0.119 4.471 4.640 -0.083 0.000 0.190 424 D C 1.888 177.964 176.300 -0.373 0.000 0.995 424 D CA 1.355 55.183 54.000 -0.286 0.000 0.834 424 D CB -0.692 39.886 40.800 -0.369 0.000 0.967 424 D HN 0.397 nan 8.370 nan 0.000 0.446 425 I N 0.311 120.507 120.570 -0.624 0.000 2.315 425 I HA -0.247 3.874 4.170 -0.083 0.000 0.251 425 I C 1.936 177.836 176.117 -0.363 0.000 1.125 425 I CA 0.955 61.918 61.300 -0.561 0.000 1.392 425 I CB 0.122 37.646 38.000 -0.794 0.000 1.065 425 I HN 0.016 nan 8.210 nan 0.000 0.424 426 L N -0.402 120.638 121.223 -0.305 0.000 2.298 426 L HA 0.328 4.619 4.340 -0.083 0.000 0.209 426 L C 1.521 178.285 176.870 -0.177 0.000 1.084 426 L CA 1.212 55.911 54.840 -0.235 0.000 0.816 426 L CB -1.863 40.083 42.059 -0.188 0.000 0.967 426 L HN 0.363 nan 8.230 nan 0.000 0.460 427 G N 1.244 109.947 108.800 -0.162 0.000 2.353 427 G HA2 -0.227 3.684 3.960 -0.083 0.000 0.294 427 G HA3 -0.227 3.684 3.960 -0.083 0.000 0.294 427 G C 0.119 174.968 174.900 -0.084 0.000 1.077 427 G CA 0.585 45.621 45.100 -0.107 0.000 1.098 427 G HN 0.319 nan 8.290 nan 0.000 0.511 428 T N -0.532 113.975 114.554 -0.079 0.000 2.868 428 T HA 0.576 4.876 4.350 -0.083 0.000 0.306 428 T C 0.371 175.058 174.700 -0.021 0.000 1.224 428 T CA -0.865 61.205 62.100 -0.052 0.000 1.012 428 T CB 1.444 70.267 68.868 -0.075 0.000 1.221 428 T HN 0.530 nan 8.240 nan 0.000 0.499 429 R N 0.770 121.278 120.500 0.015 0.000 2.490 429 R HA 0.579 4.869 4.340 -0.083 0.000 0.280 429 R C -0.882 175.443 176.300 0.040 0.000 1.077 429 R CA -0.333 55.792 56.100 0.042 0.000 1.065 429 R CB 0.662 30.995 30.300 0.056 0.000 1.003 429 R HN 0.260 nan 8.270 nan 0.000 0.470 430 V N 3.646 123.609 119.914 0.081 0.000 2.376 430 V HA 0.166 4.237 4.120 -0.083 0.000 0.287 430 V C -0.634 175.536 176.094 0.125 0.000 1.015 430 V CA -0.652 61.674 62.300 0.045 0.000 0.834 430 V CB 1.508 33.269 31.823 -0.104 0.000 1.001 430 V HN 0.760 nan 8.190 nan 0.000 0.428 431 E N 4.453 124.701 120.200 0.079 0.000 2.200 431 E HA 0.533 4.834 4.350 -0.083 0.000 0.283 431 E C -0.314 176.337 176.600 0.086 0.000 1.015 431 E CA -0.598 55.862 56.400 0.101 0.000 0.819 431 E CB 1.793 31.534 29.700 0.068 0.000 1.081 431 E HN 0.451 nan 8.360 nan 0.000 0.397 432 R N 4.126 124.711 120.500 0.141 0.000 2.343 432 R HA 0.310 4.601 4.340 -0.083 0.000 0.320 432 R C -2.480 173.874 176.300 0.091 0.000 0.956 432 R CA -2.184 53.988 56.100 0.119 0.000 0.836 432 R CB 0.919 31.358 30.300 0.231 0.000 1.151 432 R HN 0.330 nan 8.270 nan 0.000 0.450 433 P HA 0.085 nan 4.420 nan 0.000 0.276 433 P C -0.361 176.969 177.300 0.050 0.000 1.244 433 P CA -0.216 62.912 63.100 0.047 0.000 0.801 433 P CB 1.172 32.892 31.700 0.033 0.000 1.006 434 E N 0.612 120.837 120.200 0.042 0.000 2.072 434 E HA -0.040 4.260 4.350 -0.083 0.000 0.191 434 E C -0.001 176.622 176.600 0.038 0.000 0.985 434 E CA 0.985 57.409 56.400 0.041 0.000 0.801 434 E CB 0.058 29.779 29.700 0.035 0.000 0.750 434 E HN 0.093 nan 8.360 nan 0.000 0.452 435 V N 2.467 122.400 119.914 0.032 0.000 2.334 435 V HA 0.167 4.237 4.120 -0.083 0.000 0.281 435 V C 0.557 176.665 176.094 0.023 0.000 1.016 435 V CA -0.433 61.884 62.300 0.027 0.000 0.832 435 V CB 1.337 33.175 31.823 0.024 0.000 0.999 435 V HN 0.275 nan 8.190 nan 0.000 0.439 436 R N 3.274 123.792 120.500 0.030 0.000 2.317 436 R HA 0.130 4.421 4.340 -0.083 0.000 0.208 436 R C 1.094 177.413 176.300 0.031 0.000 0.914 436 R CA 0.777 56.897 56.100 0.033 0.000 1.060 436 R CB -0.311 30.015 30.300 0.042 0.000 1.015 436 R HN 0.694 nan 8.270 nan 0.000 0.498 437 E N 2.186 122.398 120.200 0.020 0.000 2.505 437 E HA 0.041 4.342 4.350 -0.083 0.000 0.197 437 E C 1.957 178.549 176.600 -0.014 0.000 1.111 437 E CA 0.765 57.172 56.400 0.013 0.000 0.887 437 E CB -0.976 28.732 29.700 0.014 0.000 0.913 437 E HN 0.367 nan 8.360 nan 0.000 0.517 438 V N -2.350 117.549 119.914 -0.024 0.000 2.428 438 V HA -0.345 3.726 4.120 -0.083 0.000 0.255 438 V C 2.404 178.457 176.094 -0.068 0.000 1.080 438 V CA 2.662 64.923 62.300 -0.066 0.000 1.083 438 V CB -1.563 30.240 31.823 -0.033 0.000 0.665 438 V HN 0.466 nan 8.190 nan 0.000 0.461 439 T N 0.367 114.910 114.554 -0.018 0.000 2.684 439 T HA -0.111 4.189 4.350 -0.083 0.000 0.267 439 T C 2.125 176.811 174.700 -0.024 0.000 1.036 439 T CA 2.249 64.344 62.100 -0.009 0.000 1.148 439 T CB -0.602 68.273 68.868 0.012 0.000 0.863 439 T HN 0.881 nan 8.240 nan 0.000 0.436 440 A N 1.160 123.966 122.820 -0.023 0.000 1.834 440 A HA -0.085 4.185 4.320 -0.083 0.000 0.216 440 A C 2.236 179.782 177.584 -0.064 0.000 1.203 440 A CA 1.737 53.762 52.037 -0.019 0.000 0.621 440 A CB -1.262 17.736 19.000 -0.003 0.000 0.841 440 A HN 0.471 nan 8.150 nan 0.000 0.446 441 L N -0.512 120.621 121.223 -0.149 0.000 2.151 441 L HA -0.324 3.966 4.340 -0.083 0.000 0.219 441 L C 2.632 179.148 176.870 -0.590 0.000 1.083 441 L CA 1.728 56.328 54.840 -0.399 0.000 0.782 441 L CB -0.607 41.138 42.059 -0.524 0.000 0.891 441 L HN 0.568 nan 8.230 nan 0.000 0.439 442 G N -1.800 106.832 108.800 -0.279 0.000 2.453 442 G HA2 -0.247 3.664 3.960 -0.083 0.000 0.215 442 G HA3 -0.247 3.664 3.960 -0.083 0.000 0.215 442 G C 1.668 176.647 174.900 0.132 0.000 1.201 442 G CA 0.848 45.951 45.100 0.005 0.000 0.784 442 G HN 0.539 nan 8.290 nan 0.000 0.545 443 A N 1.328 124.185 122.820 0.061 0.000 1.896 443 A HA -0.010 4.260 4.320 -0.083 0.000 0.220 443 A C 2.844 180.520 177.584 0.153 0.000 1.206 443 A CA 3.114 55.200 52.037 0.081 0.000 0.647 443 A CB -1.085 17.945 19.000 0.049 0.000 0.828 443 A HN 1.038 nan 8.150 nan 0.000 0.455 444 A N -1.548 121.370 122.820 0.164 0.000 1.902 444 A HA -0.070 4.201 4.320 -0.083 0.000 0.217 444 A C 2.130 180.054 177.584 0.567 0.000 1.181 444 A CA 1.704 53.927 52.037 0.309 0.000 0.623 444 A CB -0.779 18.419 19.000 0.330 0.000 0.818 444 A HN 0.591 nan 8.150 nan 0.000 0.443 445 Y N -0.808 119.642 120.300 0.250 0.000 2.145 445 Y HA -0.130 4.372 4.550 -0.080 0.000 0.286 445 Y C 2.272 178.381 175.900 0.348 0.000 1.145 445 Y CA 0.614 58.874 58.100 0.267 0.000 1.148 445 Y CB -1.278 37.307 38.460 0.208 0.000 0.981 445 Y HN 0.179 nan 8.280 nan 0.000 0.507 446 L N -0.348 121.121 121.223 0.410 0.000 2.127 446 L HA -0.199 4.092 4.340 -0.083 0.000 0.211 446 L C 2.345 179.319 176.870 0.174 0.000 1.089 446 L CA 1.726 56.657 54.840 0.152 0.000 0.757 446 L CB -1.467 40.580 42.059 -0.020 0.000 0.899 446 L HN 0.185 nan 8.230 nan 0.000 0.434 447 A N -0.986 121.965 122.820 0.219 0.000 1.858 447 A HA 0.100 4.370 4.320 -0.083 0.000 0.215 447 A C 2.377 180.070 177.584 0.181 0.000 1.320 447 A CA 1.059 53.186 52.037 0.151 0.000 0.601 447 A CB -1.576 17.485 19.000 0.103 0.000 0.976 447 A HN 0.371 nan 8.150 nan 0.000 0.470 448 G N -0.279 108.657 108.800 0.225 0.000 2.681 448 G HA2 -0.316 3.595 3.960 -0.083 0.000 0.224 448 G HA3 -0.316 3.595 3.960 -0.083 0.000 0.224 448 G C 1.494 176.601 174.900 0.345 0.000 1.100 448 G CA 1.595 46.814 45.100 0.198 0.000 0.743 448 G HN 0.408 nan 8.290 nan 0.000 0.612 449 L N 0.747 122.218 121.223 0.414 0.000 1.994 449 L HA 0.124 4.415 4.340 -0.083 0.000 0.208 449 L C 3.256 180.232 176.870 0.177 0.000 1.071 449 L CA 2.143 57.174 54.840 0.319 0.000 0.745 449 L CB -0.580 41.655 42.059 0.294 0.000 0.892 449 L HN 0.262 nan 8.230 nan 0.000 0.431 450 A N -1.232 121.656 122.820 0.113 0.000 1.841 450 A HA -0.199 4.072 4.320 -0.083 0.000 0.216 450 A C 2.108 179.712 177.584 0.033 0.000 1.199 450 A CA 1.976 54.032 52.037 0.032 0.000 0.621 450 A CB -1.264 17.707 19.000 -0.047 0.000 0.835 450 A HN 0.208 nan 8.150 nan 0.000 0.445 451 V N 0.370 120.308 119.914 0.040 0.000 3.504 451 V HA 0.071 4.141 4.120 -0.083 0.000 0.273 451 V C 1.812 177.948 176.094 0.069 0.000 1.228 451 V CA 1.225 63.549 62.300 0.041 0.000 1.189 451 V CB -1.481 30.363 31.823 0.037 0.000 0.881 451 V HN 1.162 nan 8.190 nan 0.000 0.529 452 G N -0.321 108.531 108.800 0.087 0.000 2.200 452 G HA2 -0.422 3.489 3.960 -0.083 0.000 0.267 452 G HA3 -0.422 3.489 3.960 -0.083 0.000 0.267 452 G C 0.727 175.666 174.900 0.066 0.000 0.993 452 G CA 0.682 45.830 45.100 0.080 0.000 0.701 452 G HN 0.537 nan 8.290 nan 0.000 0.524 453 F N -0.257 119.641 119.950 -0.087 0.000 2.147 453 F HA 0.103 4.582 4.527 -0.081 0.000 0.301 453 F C 1.231 176.828 175.800 -0.338 0.000 1.084 453 F CA 1.806 59.629 58.000 -0.294 0.000 1.268 453 F CB 0.116 38.780 39.000 -0.559 0.000 1.009 453 F HN 0.318 nan 8.300 nan 0.000 0.486 454 W N 0.026 121.437 121.300 0.184 0.000 3.032 454 W HA 0.229 4.838 4.660 -0.084 0.000 0.335 454 W C 0.678 177.228 176.519 0.052 0.000 1.154 454 W CA -0.420 56.966 57.345 0.068 0.000 1.204 454 W CB 0.970 30.413 29.460 -0.028 0.000 1.416 454 W HN -0.065 nan 8.180 nan 0.000 0.521 455 Q N 0.359 120.302 119.800 0.237 0.000 2.297 455 Q HA 0.027 4.317 4.340 -0.083 0.000 0.203 455 Q C 0.435 176.507 176.000 0.120 0.000 0.931 455 Q CA 0.851 56.740 55.803 0.144 0.000 0.885 455 Q CB 0.796 29.583 28.738 0.083 0.000 0.991 455 Q HN 0.429 nan 8.270 nan 0.000 0.498 456 N N -0.562 118.199 118.700 0.102 0.000 2.455 456 N HA 0.151 4.841 4.740 -0.083 0.000 0.278 456 N C 0.053 175.543 175.510 -0.032 0.000 1.291 456 N CA -0.476 52.600 53.050 0.044 0.000 0.780 456 N CB 1.745 40.248 38.487 0.027 0.000 1.520 456 N HN 0.122 nan 8.380 nan 0.000 0.486 457 L N 0.539 121.722 121.223 -0.067 0.000 2.093 457 L HA -0.105 4.185 4.340 -0.083 0.000 0.208 457 L C 1.806 178.564 176.870 -0.187 0.000 1.085 457 L CA 1.107 55.840 54.840 -0.178 0.000 0.755 457 L CB -0.420 41.554 42.059 -0.142 0.000 0.904 457 L HN 0.643 nan 8.230 nan 0.000 0.435 458 D N 0.074 120.411 120.400 -0.105 0.000 2.203 458 D HA -0.244 4.346 4.640 -0.083 0.000 0.199 458 D C 1.868 178.108 176.300 -0.101 0.000 0.997 458 D CA 1.297 55.245 54.000 -0.085 0.000 0.863 458 D CB 0.032 40.805 40.800 -0.044 0.000 0.928 458 D HN 0.469 nan 8.370 nan 0.000 0.458 459 E N -0.144 119.990 120.200 -0.109 0.000 2.267 459 E HA -0.127 4.173 4.350 -0.083 0.000 0.197 459 E C 2.037 178.510 176.600 -0.210 0.000 0.998 459 E CA 0.453 56.791 56.400 -0.103 0.000 0.830 459 E CB 0.151 29.816 29.700 -0.058 0.000 0.751 459 E HN 0.362 nan 8.360 nan 0.000 0.491 460 L N 0.264 121.295 121.223 -0.320 0.000 2.515 460 L HA -0.026 4.264 4.340 -0.083 0.000 0.223 460 L C 2.238 178.968 176.870 -0.232 0.000 1.079 460 L CA -0.117 54.468 54.840 -0.424 0.000 0.857 460 L CB -0.066 41.525 42.059 -0.780 0.000 1.050 460 L HN 0.033 nan 8.230 nan 0.000 0.476 461 Q N 0.503 120.205 119.800 -0.163 0.000 1.861 461 Q HA -0.292 3.998 4.340 -0.083 0.000 0.242 461 Q C 1.646 177.608 176.000 -0.063 0.000 1.025 461 Q CA 1.596 57.340 55.803 -0.099 0.000 0.886 461 Q CB -0.573 28.120 28.738 -0.076 0.000 0.969 461 Q HN 0.241 nan 8.270 nan 0.000 0.418 462 E N 0.761 120.932 120.200 -0.049 0.000 2.455 462 E HA -0.126 4.174 4.350 -0.083 0.000 0.202 462 E C 1.619 178.207 176.600 -0.020 0.000 1.045 462 E CA 0.599 56.982 56.400 -0.028 0.000 0.872 462 E CB -0.042 29.646 29.700 -0.019 0.000 0.792 462 E HN 0.238 nan 8.360 nan 0.000 0.542 463 K N -0.125 120.255 120.400 -0.033 0.000 2.280 463 K HA -0.038 4.232 4.320 -0.083 0.000 0.202 463 K C 0.841 177.444 176.600 0.006 0.000 1.047 463 K CA 0.657 56.935 56.287 -0.015 0.000 0.942 463 K CB -0.235 32.244 32.500 -0.036 0.000 0.739 463 K HN 0.023 nan 8.250 nan 0.000 0.457 464 A N 1.732 124.552 122.820 0.000 0.000 2.328 464 A HA 0.441 4.712 4.320 -0.083 0.000 0.284 464 A C -0.166 177.424 177.584 0.009 0.000 1.160 464 A CA -0.538 51.504 52.037 0.008 0.000 0.818 464 A CB 0.582 19.583 19.000 0.002 0.000 1.087 464 A HN -0.018 nan 8.150 nan 0.000 0.504 465 V N 3.362 123.286 119.914 0.016 0.000 2.569 465 V HA 0.386 4.456 4.120 -0.083 0.000 0.301 465 V C -0.292 175.818 176.094 0.026 0.000 1.044 465 V CA -0.747 61.564 62.300 0.019 0.000 0.874 465 V CB 1.369 33.204 31.823 0.019 0.000 1.002 465 V HN 0.720 nan 8.190 nan 0.000 0.424 466 I N 1.463 122.050 120.570 0.028 0.000 2.379 466 I HA 0.341 4.461 4.170 -0.083 0.000 0.290 466 I C 1.337 177.478 176.117 0.040 0.000 1.063 466 I CA 0.296 61.621 61.300 0.041 0.000 1.351 466 I CB 0.971 38.999 38.000 0.048 0.000 1.410 466 I HN 0.961 nan 8.210 nan 0.000 0.505 467 E N 6.364 126.595 120.200 0.052 0.000 2.152 467 E HA -0.076 4.225 4.350 -0.083 0.000 0.192 467 E C 0.282 176.906 176.600 0.041 0.000 0.983 467 E CA 0.794 57.222 56.400 0.047 0.000 0.818 467 E CB 0.606 30.342 29.700 0.060 0.000 0.758 467 E HN 0.641 nan 8.360 nan 0.000 0.467 468 R N 0.333 120.881 120.500 0.080 0.000 2.643 468 R HA 0.265 4.555 4.340 -0.083 0.000 0.269 468 R C -1.634 174.729 176.300 0.106 0.000 1.037 468 R CA -0.420 55.698 56.100 0.029 0.000 0.894 468 R CB 1.803 32.096 30.300 -0.011 0.000 1.238 468 R HN 0.028 nan 8.270 nan 0.000 0.459 469 E N 2.568 122.738 120.200 -0.050 0.000 2.210 469 E HA 0.447 4.747 4.350 -0.083 0.000 0.266 469 E C -1.361 175.203 176.600 -0.060 0.000 0.883 469 E CA -0.571 55.871 56.400 0.069 0.000 0.761 469 E CB 1.095 30.817 29.700 0.038 0.000 1.156 469 E HN 0.236 nan 8.360 nan 0.000 0.412 470 F N 3.529 123.461 119.950 -0.030 0.000 2.427 470 F HA 0.422 4.901 4.527 -0.081 0.000 0.348 470 F C 0.111 175.885 175.800 -0.044 0.000 1.125 470 F CA -0.948 57.028 58.000 -0.040 0.000 0.989 470 F CB 1.047 40.011 39.000 -0.061 0.000 1.165 470 F HN 0.212 nan 8.300 nan 0.000 0.442 471 R N 2.794 123.348 120.500 0.090 0.000 2.407 471 R HA 0.517 4.807 4.340 -0.083 0.000 0.303 471 R C -2.923 173.392 176.300 0.025 0.000 0.981 471 R CA -2.079 54.048 56.100 0.044 0.000 0.905 471 R CB 0.709 31.020 30.300 0.019 0.000 1.099 471 R HN 0.210 nan 8.270 nan 0.000 0.459 472 P HA -0.007 nan 4.420 nan 0.000 0.263 472 P C 0.140 177.430 177.300 -0.017 0.000 1.195 472 P CA 0.161 63.241 63.100 -0.034 0.000 0.762 472 P CB 0.562 32.227 31.700 -0.058 0.000 0.799 473 G N 3.641 112.434 108.800 -0.013 0.000 4.222 473 G HA2 0.396 4.307 3.960 -0.083 0.000 0.301 473 G HA3 0.396 4.307 3.960 -0.083 0.000 0.301 473 G C -0.029 174.876 174.900 0.009 0.000 1.171 473 G CA -0.209 44.894 45.100 0.004 0.000 0.937 473 G HN 0.628 nan 8.290 nan 0.000 0.557 474 I N -0.928 119.638 120.570 -0.007 0.000 2.534 474 I HA 0.440 4.560 4.170 -0.083 0.000 0.286 474 I C -0.967 175.153 176.117 0.006 0.000 1.094 474 I CA -0.968 60.336 61.300 0.007 0.000 1.055 474 I CB 1.757 39.763 38.000 0.009 0.000 1.225 474 I HN 0.154 nan 8.210 nan 0.000 0.435 475 E N 4.608 124.821 120.200 0.021 0.000 2.868 475 E HA -0.027 4.274 4.350 -0.083 0.000 0.246 475 E C 1.049 177.668 176.600 0.031 0.000 0.962 475 E CA 0.218 56.631 56.400 0.022 0.000 0.955 475 E CB 0.202 29.916 29.700 0.024 0.000 0.903 475 E HN 0.658 nan 8.360 nan 0.000 0.524 476 T N 3.136 117.703 114.554 0.022 0.000 2.634 476 T HA -0.361 3.939 4.350 -0.083 0.000 0.256 476 T C 1.701 176.439 174.700 0.063 0.000 1.131 476 T CA 2.400 64.518 62.100 0.029 0.000 1.149 476 T CB -0.518 68.363 68.868 0.021 0.000 0.849 476 T HN 0.693 nan 8.240 nan 0.000 0.457 477 T N 0.878 115.472 114.554 0.065 0.000 2.570 477 T HA -0.224 4.076 4.350 -0.083 0.000 0.266 477 T C 1.846 176.646 174.700 0.167 0.000 1.071 477 T CA 2.117 64.272 62.100 0.092 0.000 1.172 477 T CB -0.537 68.355 68.868 0.040 0.000 0.864 477 T HN 0.668 nan 8.240 nan 0.000 0.421 478 E N 1.033 121.314 120.200 0.134 0.000 2.065 478 E HA -0.245 4.055 4.350 -0.083 0.000 0.201 478 E C 2.340 179.103 176.600 0.271 0.000 1.016 478 E CA 1.549 58.072 56.400 0.205 0.000 0.818 478 E CB -0.201 29.576 29.700 0.129 0.000 0.749 478 E HN 0.315 nan 8.360 nan 0.000 0.453 479 R N 0.164 120.757 120.500 0.155 0.000 2.103 479 R HA -0.215 4.075 4.340 -0.083 0.000 0.234 479 R C 1.882 178.290 176.300 0.181 0.000 1.132 479 R CA 2.242 58.405 56.100 0.106 0.000 0.925 479 R CB -0.620 29.686 30.300 0.009 0.000 0.842 479 R HN 0.272 nan 8.270 nan 0.000 0.430 480 N N -0.001 118.807 118.700 0.180 0.000 2.166 480 N HA -0.194 4.496 4.740 -0.083 0.000 0.186 480 N C 1.481 177.175 175.510 0.306 0.000 1.019 480 N CA 1.373 54.564 53.050 0.235 0.000 0.856 480 N CB -0.802 37.798 38.487 0.188 0.000 0.993 480 N HN 0.346 nan 8.380 nan 0.000 0.426 481 Y N 2.063 122.468 120.300 0.174 0.000 2.081 481 Y HA -0.202 4.299 4.550 -0.082 0.000 0.280 481 Y C 2.188 178.226 175.900 0.230 0.000 1.163 481 Y CA 1.756 59.956 58.100 0.166 0.000 1.135 481 Y CB -0.305 38.234 38.460 0.132 0.000 0.970 481 Y HN -0.064 nan 8.280 nan 0.000 0.498 482 R N -1.414 119.197 120.500 0.185 0.000 2.105 482 R HA -0.243 4.048 4.340 -0.083 0.000 0.239 482 R C 2.134 178.639 176.300 0.341 0.000 1.135 482 R CA 1.711 57.963 56.100 0.254 0.000 0.967 482 R CB -0.854 29.738 30.300 0.487 0.000 0.861 482 R HN 0.452 nan 8.270 nan 0.000 0.442 483 Y N 1.295 121.738 120.300 0.237 0.000 2.070 483 Y HA -0.252 4.247 4.550 -0.084 0.000 0.280 483 Y C 2.374 178.338 175.900 0.106 0.000 1.148 483 Y CA 1.237 59.483 58.100 0.243 0.000 1.125 483 Y CB -0.813 37.784 38.460 0.229 0.000 0.975 483 Y HN 0.070 nan 8.280 nan 0.000 0.492 484 A N 0.000 122.823 122.820 0.004 0.000 2.009 484 A HA -0.265 4.006 4.320 -0.083 0.000 0.222 484 A C 2.513 179.903 177.584 -0.324 0.000 1.175 484 A CA 2.110 54.045 52.037 -0.170 0.000 0.651 484 A CB -1.740 17.195 19.000 -0.108 0.000 0.815 484 A HN 0.634 nan 8.150 nan 0.000 0.459 485 G N -1.350 107.243 108.800 -0.345 0.000 2.404 485 G HA2 -0.269 3.642 3.960 -0.083 0.000 0.215 485 G HA3 -0.269 3.642 3.960 -0.083 0.000 0.215 485 G C 1.495 175.736 174.900 -1.098 0.000 1.174 485 G CA 0.933 45.666 45.100 -0.613 0.000 0.780 485 G HN 0.757 nan 8.290 nan 0.000 0.537 486 W N 1.757 122.438 121.300 -1.030 0.000 2.333 486 W HA -0.079 4.529 4.660 -0.087 0.000 0.316 486 W C 2.076 178.212 176.519 -0.638 0.000 1.215 486 W CA 1.600 58.419 57.345 -0.877 0.000 1.278 486 W CB -0.244 28.718 29.460 -0.830 0.000 1.154 486 W HN 0.118 nan 8.180 nan 0.000 0.486 487 K N 0.634 120.550 120.400 -0.808 0.000 2.160 487 K HA -0.263 4.007 4.320 -0.083 0.000 0.206 487 K C 2.106 178.291 176.600 -0.693 0.000 1.047 487 K CA 2.042 57.884 56.287 -0.742 0.000 0.930 487 K CB -0.456 31.757 32.500 -0.479 0.000 0.720 487 K HN 0.280 nan 8.250 nan 0.000 0.450 488 K N 0.901 120.902 120.400 -0.664 0.000 2.007 488 K HA -0.091 4.180 4.320 -0.083 0.000 0.206 488 K C 2.225 178.384 176.600 -0.736 0.000 1.047 488 K CA 1.166 57.093 56.287 -0.599 0.000 0.937 488 K CB -0.178 32.013 32.500 -0.515 0.000 0.718 488 K HN 0.028 nan 8.250 nan 0.000 0.438 489 A N 1.328 123.615 122.820 -0.889 0.000 1.884 489 A HA -0.196 4.075 4.320 -0.083 0.000 0.219 489 A C 2.320 179.492 177.584 -0.687 0.000 1.197 489 A CA 2.159 53.648 52.037 -0.914 0.000 0.637 489 A CB -1.115 17.549 19.000 -0.560 0.000 0.827 489 A HN 0.225 nan 8.150 nan 0.000 0.450 490 V N 0.777 120.162 119.914 -0.881 0.000 2.231 490 V HA -0.384 3.686 4.120 -0.083 0.000 0.250 490 V C 2.565 178.324 176.094 -0.559 0.000 1.058 490 V CA 2.658 64.459 62.300 -0.832 0.000 1.022 490 V CB -0.760 30.380 31.823 -1.138 0.000 0.640 490 V HN 0.674 nan 8.190 nan 0.000 0.445 491 K N -0.213 119.862 120.400 -0.542 0.000 2.089 491 K HA -0.270 4.000 4.320 -0.083 0.000 0.210 491 K C 2.208 178.642 176.600 -0.276 0.000 1.048 491 K CA 1.891 57.951 56.287 -0.378 0.000 0.926 491 K CB -0.431 31.869 32.500 -0.335 0.000 0.714 491 K HN 0.342 nan 8.250 nan 0.000 0.448 492 R N 0.663 120.959 120.500 -0.340 0.000 2.152 492 R HA -0.052 4.239 4.340 -0.083 0.000 0.232 492 R C 2.306 178.644 176.300 0.063 0.000 1.117 492 R CA 1.151 57.134 56.100 -0.195 0.000 0.981 492 R CB -0.362 29.656 30.300 -0.470 0.000 0.870 492 R HN 0.312 nan 8.270 nan 0.000 0.451 493 A N 0.829 123.667 122.820 0.030 0.000 1.929 493 A HA -0.001 4.270 4.320 -0.083 0.000 0.216 493 A C 0.915 178.496 177.584 -0.006 0.000 1.176 493 A CA 0.574 52.612 52.037 0.001 0.000 0.628 493 A CB -0.295 18.645 19.000 -0.101 0.000 0.816 493 A HN 0.167 nan 8.150 nan 0.000 0.444 494 M N -1.552 118.013 119.600 -0.058 0.000 2.250 494 M HA 0.362 4.792 4.480 -0.083 0.000 0.325 494 M C 0.943 177.309 176.300 0.111 0.000 1.084 494 M CA 0.587 55.889 55.300 0.003 0.000 1.161 494 M CB -0.224 32.340 32.600 -0.059 0.000 1.481 494 M HN 0.807 nan 8.290 nan 0.000 0.449 495 A N 1.340 124.266 122.820 0.177 0.000 2.745 495 A HA -0.156 4.114 4.320 -0.083 0.000 0.296 495 A C 0.835 178.540 177.584 0.202 0.000 1.500 495 A CA 1.186 53.341 52.037 0.197 0.000 0.766 495 A CB -2.262 16.789 19.000 0.086 0.000 1.030 495 A HN 1.149 nan 8.150 nan 0.000 0.489 496 W N -0.133 121.201 121.300 0.058 0.000 2.453 496 W HA 0.120 4.732 4.660 -0.081 0.000 0.289 496 W C 0.575 177.113 176.519 0.032 0.000 1.215 496 W CA 1.288 58.644 57.345 0.018 0.000 1.297 496 W CB 0.077 29.533 29.460 -0.006 0.000 1.113 496 W HN 0.602 nan 8.180 nan 0.000 0.551 497 E N 1.971 122.320 120.200 0.249 0.000 2.354 497 E HA -0.015 4.286 4.350 -0.083 0.000 0.269 497 E C -1.105 175.458 176.600 -0.062 0.000 1.036 497 E CA 0.096 56.570 56.400 0.124 0.000 0.876 497 E CB 0.901 30.816 29.700 0.358 0.000 1.009 497 E HN -0.194 nan 8.360 nan 0.000 0.416 498 E N 2.278 122.403 120.200 -0.126 0.000 2.003 498 E HA 0.097 4.397 4.350 -0.083 0.000 0.279 498 E C -1.171 175.368 176.600 -0.102 0.000 1.132 498 E CA -0.116 56.172 56.400 -0.187 0.000 0.888 498 E CB -0.137 29.462 29.700 -0.169 0.000 1.056 498 E HN 0.416 nan 8.360 nan 0.000 0.399 499 H N 2.317 121.221 119.070 -0.277 0.000 2.597 499 H HA 0.267 4.773 4.556 -0.083 0.000 0.303 499 H C -0.042 175.218 175.328 -0.114 0.000 1.057 499 H CA -1.171 54.755 56.048 -0.204 0.000 1.261 499 H CB 0.439 30.006 29.762 -0.325 0.000 1.397 499 H HN 0.297 nan 8.280 nan 0.000 0.461 500 D N 0.000 120.433 120.400 0.055 0.000 6.856 500 D HA 0.000 4.590 4.640 -0.083 0.000 0.175 500 D CA 0.000 54.019 54.000 0.032 0.000 0.868 500 D CB 0.000 40.838 40.800 0.064 0.000 0.688 500 D HN 0.000 nan 8.370 nan 0.000 0.683