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 3h45_1_X DATA FIRST_RESID 3 DATA SEQUENCE EKNYVMAIDQ GTTSSRAIIF DRNGKKIGSS QKEFPQYFPK SGWVEHNANE DATA SEQUENCE IWNSVQSVIA GAFIESGIRP EAIAGIGITN QRETTVVWDK TTGQPIANAI DATA SEQUENCE VWQSRQSSPI ADQLKVDGHT EMIHEKTGLV IDAYFSATKV RWLLDNIEGA DATA SEQUENCE QEKADNGELL FGTIDSWLVW KLTDGQVHVT DYSNASRTML YNIHKLEWDQ DATA SEQUENCE EILDLLNIPS SMLPEVKSNS EVYGHTRSYE FYGSEVPIAG MAGDQQAALF DATA SEQUENCE GQMAFEKGMI KNTYGTGAFI VMNTGEEPQL SDNDLLTTIG YGINGKVYYA DATA SEQUENCE LEGSIFVAGS AIQWLRDGLR MIETSPQSEE LAAKAKGDNE VYVVPAFTGL DATA SEQUENCE GAPYWDSEAR GAVFGLTRGT TKEDFVRATL QAVAYQSKDV IDTMKKDSGI DATA SEQUENCE DIPLLKVDGG AAKNDLLMQF QADILDIDVQ RAANLETTAL GAAYLAGLAV DATA SEQUENCE GFWKDLDELK SMAEEGQMFT PEMPAEERDN LYEGWKQAVA ATQTFKFKA 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.619 176.600 0.032 0.000 1.382 3 E CA 0.000 56.414 56.400 0.023 0.000 0.976 3 E CB 0.000 29.711 29.700 0.018 0.000 0.812 4 K N 1.808 122.234 120.400 0.043 0.000 2.163 4 K HA 0.187 4.500 4.320 -0.011 0.000 0.267 4 K C 0.335 176.976 176.600 0.069 0.000 1.098 4 K CA 0.330 56.659 56.287 0.071 0.000 1.062 4 K CB -0.992 31.551 32.500 0.072 0.000 1.033 4 K HN 0.450 nan 8.250 nan 0.000 0.396 5 N N 0.797 119.472 118.700 -0.041 0.000 2.238 5 N HA 0.163 4.896 4.740 -0.011 0.000 0.222 5 N C -1.099 174.170 175.510 -0.402 0.000 1.133 5 N CA 0.208 53.107 53.050 -0.251 0.000 0.854 5 N CB 0.190 38.358 38.487 -0.531 0.000 1.041 5 N HN 0.687 nan 8.380 nan 0.000 0.510 6 Y N -1.191 119.267 120.300 0.264 0.000 2.644 6 Y HA 0.571 5.113 4.550 -0.013 0.000 0.338 6 Y C -0.128 175.527 175.900 -0.407 0.000 1.119 6 Y CA -0.981 57.158 58.100 0.065 0.000 1.060 6 Y CB 1.455 39.970 38.460 0.091 0.000 1.294 6 Y HN -0.394 nan 8.280 nan 0.000 0.472 7 V N 2.313 122.114 119.914 -0.189 0.000 2.841 7 V HA 0.479 4.592 4.120 -0.011 0.000 0.310 7 V C -0.892 175.208 176.094 0.010 0.000 1.090 7 V CA -0.949 61.191 62.300 -0.266 0.000 0.930 7 V CB 2.250 33.798 31.823 -0.459 0.000 1.014 7 V HN 0.784 nan 8.190 nan 0.000 0.425 8 M N 3.450 123.056 119.600 0.010 0.000 2.383 8 M HA 0.851 5.324 4.480 -0.011 0.000 0.325 8 M C -0.644 175.684 176.300 0.046 0.000 1.092 8 M CA -0.540 54.759 55.300 -0.002 0.000 0.961 8 M CB 1.754 34.346 32.600 -0.012 0.000 1.672 8 M HN 0.834 nan 8.290 nan 0.000 0.438 9 A N 5.789 128.629 122.820 0.033 0.000 2.330 9 A HA 0.804 5.118 4.320 -0.011 0.000 0.327 9 A C -1.170 176.424 177.584 0.017 0.000 1.155 9 A CA -0.714 51.372 52.037 0.082 0.000 0.803 9 A CB 0.872 19.995 19.000 0.206 0.000 1.208 9 A HN 0.900 nan 8.150 nan 0.000 0.477 10 I N 1.924 122.516 120.570 0.037 0.000 2.418 10 I HA 0.269 4.432 4.170 -0.011 0.000 0.287 10 I C -1.104 175.040 176.117 0.045 0.000 1.008 10 I CA -0.391 60.925 61.300 0.026 0.000 1.104 10 I CB 2.014 40.040 38.000 0.043 0.000 1.264 10 I HN 0.664 nan 8.210 nan 0.000 0.438 11 D N 6.391 126.818 120.400 0.046 0.000 2.464 11 D HA 0.077 4.711 4.640 -0.011 0.000 0.243 11 D C -0.397 175.957 176.300 0.090 0.000 1.104 11 D CA -0.358 53.684 54.000 0.069 0.000 0.883 11 D CB 0.988 41.833 40.800 0.075 0.000 1.050 11 D HN 0.231 nan 8.370 nan 0.000 0.524 12 Q N 3.098 122.958 119.800 0.100 0.000 2.423 12 Q HA 0.396 4.730 4.340 -0.011 0.000 0.235 12 Q C 0.023 176.139 176.000 0.194 0.000 1.100 12 Q CA -0.350 55.529 55.803 0.127 0.000 0.908 12 Q CB 0.757 29.558 28.738 0.105 0.000 1.312 12 Q HN 0.651 nan 8.270 nan 0.000 0.497 13 G N 1.892 110.842 108.800 0.251 0.000 2.532 13 G HA2 0.210 4.164 3.960 -0.011 0.000 0.291 13 G HA3 0.210 4.164 3.960 -0.011 0.000 0.291 13 G C 0.726 175.905 174.900 0.465 0.000 1.349 13 G CA -0.146 45.139 45.100 0.309 0.000 1.038 13 G HN 0.544 nan 8.290 nan 0.000 0.518 14 T N -0.451 114.395 114.554 0.486 0.000 2.746 14 T HA -0.121 4.223 4.350 -0.011 0.000 0.267 14 T C 2.359 177.247 174.700 0.313 0.000 1.039 14 T CA 2.244 64.691 62.100 0.580 0.000 1.142 14 T CB -0.251 68.994 68.868 0.628 0.000 0.866 14 T HN 0.728 nan 8.240 nan 0.000 0.444 15 T N -1.502 113.099 114.554 0.079 0.000 3.004 15 T HA 0.382 4.725 4.350 -0.011 0.000 0.266 15 T C 0.493 174.935 174.700 -0.429 0.000 0.986 15 T CA 0.147 62.035 62.100 -0.354 0.000 0.902 15 T CB 0.263 69.049 68.868 -0.138 0.000 1.118 15 T HN 0.401 nan 8.240 nan 0.000 0.522 16 S N -0.593 115.139 115.700 0.054 0.000 2.588 16 S HA 0.763 5.226 4.470 -0.011 0.000 0.269 16 S C -0.665 174.131 174.600 0.326 0.000 1.157 16 S CA -0.683 57.640 58.200 0.205 0.000 0.824 16 S CB 1.792 65.044 63.200 0.087 0.000 1.126 16 S HN 0.104 nan 8.310 nan 0.000 0.464 17 S N 0.232 116.081 115.700 0.249 0.000 2.505 17 S HA 0.899 5.362 4.470 -0.011 0.000 0.273 17 S C -0.405 174.243 174.600 0.081 0.000 1.123 17 S CA -0.893 57.395 58.200 0.146 0.000 1.006 17 S CB 0.621 63.865 63.200 0.073 0.000 1.243 17 S HN 0.874 nan 8.310 nan 0.000 0.498 18 R N -1.001 119.517 120.500 0.031 0.000 4.584 18 R HA 0.419 4.753 4.340 -0.011 0.000 0.251 18 R C -2.453 173.821 176.300 -0.043 0.000 0.957 18 R CA -0.073 56.023 56.100 -0.006 0.000 1.195 18 R CB 0.219 30.529 30.300 0.016 0.000 1.233 18 R HN 0.744 nan 8.270 nan 0.000 0.630 19 A N 5.310 128.072 122.820 -0.098 0.000 2.499 19 A HA 0.575 4.888 4.320 -0.011 0.000 0.280 19 A C -1.137 176.311 177.584 -0.228 0.000 1.135 19 A CA -0.624 51.323 52.037 -0.150 0.000 0.744 19 A CB 0.856 19.745 19.000 -0.186 0.000 1.213 19 A HN 0.338 nan 8.150 nan 0.000 0.434 20 I N 3.242 123.648 120.570 -0.273 0.000 2.378 20 I HA 0.376 4.540 4.170 -0.011 0.000 0.291 20 I C -0.178 175.603 176.117 -0.560 0.000 0.992 20 I CA -0.687 60.337 61.300 -0.459 0.000 1.154 20 I CB 1.468 39.091 38.000 -0.629 0.000 1.315 20 I HN 0.534 nan 8.210 nan 0.000 0.448 21 I N 6.371 126.646 120.570 -0.491 0.000 2.304 21 I HA 0.245 4.408 4.170 -0.011 0.000 0.291 21 I C -0.425 175.528 176.117 -0.273 0.000 1.018 21 I CA -0.266 60.833 61.300 -0.336 0.000 1.260 21 I CB 0.480 38.302 38.000 -0.298 0.000 1.390 21 I HN 0.257 nan 8.210 nan 0.000 0.475 22 F N 4.605 124.620 119.950 0.109 0.000 2.440 22 F HA 0.352 4.872 4.527 -0.012 0.000 0.328 22 F C 0.552 176.589 175.800 0.394 0.000 1.070 22 F CA -0.705 57.435 58.000 0.233 0.000 1.011 22 F CB 0.898 40.072 39.000 0.290 0.000 1.226 22 F HN 0.445 nan 8.300 nan 0.000 0.491 23 D N 0.143 120.963 120.400 0.701 0.000 2.392 23 D HA 0.266 4.899 4.640 -0.011 0.000 0.246 23 D C 0.969 177.626 176.300 0.595 0.000 1.013 23 D CA -0.727 53.664 54.000 0.652 0.000 0.993 23 D CB 0.951 42.075 40.800 0.540 0.000 1.219 23 D HN 0.340 nan 8.370 nan 0.000 0.538 24 R N 0.033 120.708 120.500 0.293 0.000 2.198 24 R HA -0.162 4.171 4.340 -0.011 0.000 0.258 24 R C 1.025 177.539 176.300 0.357 0.000 1.173 24 R CA 1.681 57.759 56.100 -0.038 0.000 0.991 24 R CB -0.418 29.701 30.300 -0.302 0.000 0.879 24 R HN 0.457 nan 8.270 nan 0.000 0.460 25 N N -0.992 117.910 118.700 0.336 0.000 2.336 25 N HA 0.080 4.814 4.740 -0.011 0.000 0.189 25 N C 0.478 176.182 175.510 0.323 0.000 1.113 25 N CA 0.935 54.164 53.050 0.297 0.000 0.858 25 N CB 0.958 39.559 38.487 0.190 0.000 0.970 25 N HN 0.439 nan 8.380 nan 0.000 0.471 26 G N 1.619 110.701 108.800 0.470 0.000 2.143 26 G HA2 -0.296 3.657 3.960 -0.011 0.000 0.248 26 G HA3 -0.296 3.657 3.960 -0.011 0.000 0.248 26 G C 0.056 175.120 174.900 0.273 0.000 0.991 26 G CA 0.220 45.493 45.100 0.288 0.000 0.689 26 G HN 0.413 nan 8.290 nan 0.000 0.522 27 K N 0.707 121.339 120.400 0.387 0.000 2.156 27 K HA 0.503 4.816 4.320 -0.011 0.000 0.271 27 K C 0.573 177.436 176.600 0.437 0.000 0.995 27 K CA -0.862 55.636 56.287 0.351 0.000 0.890 27 K CB 0.560 33.206 32.500 0.243 0.000 1.073 27 K HN 0.149 nan 8.250 nan 0.000 0.454 28 K N 3.954 124.555 120.400 0.336 0.000 2.401 28 K HA 0.089 4.402 4.320 -0.011 0.000 0.278 28 K C 0.413 177.058 176.600 0.074 0.000 1.018 28 K CA -0.196 56.170 56.287 0.132 0.000 0.981 28 K CB 0.574 33.104 32.500 0.051 0.000 0.933 28 K HN 0.503 nan 8.250 nan 0.000 0.477 29 I N 0.917 121.480 120.570 -0.013 0.000 4.403 29 I HA 0.176 4.339 4.170 -0.011 0.000 0.331 29 I C 0.647 176.701 176.117 -0.104 0.000 1.327 29 I CA 0.120 61.400 61.300 -0.034 0.000 1.175 29 I CB 0.467 38.427 38.000 -0.067 0.000 1.165 29 I HN 0.744 nan 8.210 nan 0.000 0.413 30 G N 1.019 109.729 108.800 -0.151 0.000 2.633 30 G HA2 0.497 4.450 3.960 -0.011 0.000 0.299 30 G HA3 0.497 4.450 3.960 -0.011 0.000 0.299 30 G C -1.143 173.633 174.900 -0.208 0.000 1.501 30 G CA -0.147 44.855 45.100 -0.162 0.000 0.887 30 G HN 0.095 nan 8.290 nan 0.000 0.561 31 S N -0.730 114.873 115.700 -0.161 0.000 2.537 31 S HA 0.887 5.350 4.470 -0.011 0.000 0.270 31 S C -0.942 173.587 174.600 -0.118 0.000 1.142 31 S CA -0.601 57.501 58.200 -0.162 0.000 0.870 31 S CB 2.082 65.202 63.200 -0.134 0.000 1.112 31 S HN 1.661 nan 8.310 nan 0.000 0.466 32 S N 0.579 116.210 115.700 -0.114 0.000 2.546 32 S HA 0.613 5.076 4.470 -0.011 0.000 0.272 32 S C -1.700 172.866 174.600 -0.057 0.000 1.140 32 S CA -0.438 57.713 58.200 -0.082 0.000 0.920 32 S CB 1.772 64.913 63.200 -0.098 0.000 1.083 32 S HN 0.895 nan 8.310 nan 0.000 0.476 33 Q N 2.634 122.416 119.800 -0.030 0.000 2.397 33 Q HA 0.656 4.990 4.340 -0.011 0.000 0.275 33 Q C -1.750 174.255 176.000 0.007 0.000 1.090 33 Q CA -0.717 55.083 55.803 -0.004 0.000 0.809 33 Q CB 1.634 30.377 28.738 0.009 0.000 1.362 33 Q HN 0.657 nan 8.270 nan 0.000 0.431 34 K N 2.442 122.862 120.400 0.033 0.000 2.561 34 K HA 0.235 4.548 4.320 -0.011 0.000 0.254 34 K C -1.267 175.386 176.600 0.088 0.000 0.942 34 K CA -0.519 55.793 56.287 0.042 0.000 0.818 34 K CB 1.560 34.077 32.500 0.027 0.000 1.306 34 K HN 0.620 nan 8.250 nan 0.000 0.435 35 E N 3.418 123.643 120.200 0.043 0.000 2.373 35 E HA 0.212 4.555 4.350 -0.011 0.000 0.263 35 E C -0.439 176.186 176.600 0.042 0.000 1.073 35 E CA -0.157 56.234 56.400 -0.015 0.000 0.894 35 E CB 0.642 30.298 29.700 -0.072 0.000 1.008 35 E HN 0.415 nan 8.360 nan 0.000 0.420 36 F N -1.478 118.422 119.950 -0.082 0.000 2.588 36 F HA 0.543 5.064 4.527 -0.010 0.000 0.310 36 F C -2.818 172.873 175.800 -0.182 0.000 1.082 36 F CA -3.387 54.547 58.000 -0.109 0.000 0.929 36 F CB 0.412 39.348 39.000 -0.106 0.000 1.254 36 F HN 0.085 nan 8.300 nan 0.000 0.455 37 P HA 0.022 nan 4.420 nan 0.000 0.261 37 P C -1.049 175.888 177.300 -0.606 0.000 1.165 37 P CA 0.367 63.249 63.100 -0.364 0.000 0.759 37 P CB 0.421 31.963 31.700 -0.263 0.000 0.772 38 Q N 2.344 121.704 119.800 -0.733 0.000 2.312 38 Q HA 0.411 4.744 4.340 -0.011 0.000 0.263 38 Q C -0.828 174.473 176.000 -1.166 0.000 0.995 38 Q CA -0.425 54.964 55.803 -0.689 0.000 0.853 38 Q CB 1.453 29.923 28.738 -0.447 0.000 1.300 38 Q HN 0.426 nan 8.270 nan 0.000 0.448 39 Y N 1.091 121.007 120.300 -0.639 0.000 2.429 39 Y HA 0.496 5.039 4.550 -0.012 0.000 0.342 39 Y C -0.419 174.984 175.900 -0.829 0.000 1.004 39 Y CA -1.018 56.709 58.100 -0.623 0.000 1.075 39 Y CB 1.265 39.602 38.460 -0.205 0.000 1.214 39 Y HN 0.392 nan 8.280 nan 0.000 0.455 40 F N 3.017 123.067 119.950 0.167 0.000 2.686 40 F HA 0.413 4.934 4.527 -0.011 0.000 0.365 40 F C -1.967 173.848 175.800 0.025 0.000 1.196 40 F CA -2.288 55.758 58.000 0.078 0.000 1.198 40 F CB 0.798 39.806 39.000 0.012 0.000 1.454 40 F HN 0.345 nan 8.300 nan 0.000 0.539 41 P HA -0.082 nan 4.420 nan 0.000 0.216 41 P C -0.294 176.838 177.300 -0.280 0.000 1.150 41 P CA 1.474 64.530 63.100 -0.074 0.000 0.837 41 P CB 0.366 32.020 31.700 -0.076 0.000 0.786 42 K N -2.112 118.042 120.400 -0.409 0.000 2.536 42 K HA 0.346 4.660 4.320 -0.011 0.000 0.269 42 K C -0.697 175.773 176.600 -0.217 0.000 0.965 42 K CA -0.767 55.205 56.287 -0.525 0.000 0.860 42 K CB 1.951 33.756 32.500 -1.159 0.000 1.423 42 K HN -0.356 nan 8.250 nan 0.000 0.438 43 S N 0.299 115.920 115.700 -0.131 0.000 2.596 43 S HA 0.200 4.664 4.470 -0.011 0.000 0.298 43 S C 1.146 175.794 174.600 0.079 0.000 1.255 43 S CA 1.888 60.058 58.200 -0.049 0.000 1.083 43 S CB -0.608 62.546 63.200 -0.077 0.000 0.837 43 S HN 0.863 nan 8.310 nan 0.000 0.499 44 G N 4.391 113.232 108.800 0.068 0.000 2.234 44 G HA2 -0.231 3.722 3.960 -0.011 0.000 0.235 44 G HA3 -0.231 3.722 3.960 -0.011 0.000 0.235 44 G C -0.178 174.838 174.900 0.194 0.000 0.997 44 G CA 0.008 45.165 45.100 0.096 0.000 0.623 44 G HN 0.617 nan 8.290 nan 0.000 0.514 45 W N 0.190 121.455 121.300 -0.059 0.000 2.313 45 W HA 0.687 5.340 4.660 -0.011 0.000 0.328 45 W C 0.114 176.643 176.519 0.018 0.000 1.197 45 W CA -0.813 56.488 57.345 -0.074 0.000 1.235 45 W CB 1.494 30.910 29.460 -0.073 0.000 1.158 45 W HN 0.246 nan 8.180 nan 0.000 0.578 46 V N 2.770 122.751 119.914 0.112 0.000 2.655 46 V HA 0.334 4.448 4.120 -0.011 0.000 0.301 46 V C -0.513 175.507 176.094 -0.125 0.000 1.082 46 V CA -1.226 61.094 62.300 0.034 0.000 0.899 46 V CB 1.561 33.352 31.823 -0.053 0.000 1.014 46 V HN 0.531 nan 8.190 nan 0.000 0.429 47 E N 2.495 122.640 120.200 -0.092 0.000 2.392 47 E HA 0.685 5.028 4.350 -0.011 0.000 0.269 47 E C -1.443 175.240 176.600 0.138 0.000 0.924 47 E CA -0.987 55.386 56.400 -0.044 0.000 0.784 47 E CB 3.084 32.817 29.700 0.055 0.000 1.292 47 E HN 0.791 nan 8.360 nan 0.000 0.447 48 H N 0.096 119.264 119.070 0.162 0.000 2.821 48 H HA 0.278 4.827 4.556 -0.011 0.000 0.373 48 H C -0.790 174.666 175.328 0.214 0.000 1.165 48 H CA -1.105 55.101 56.048 0.263 0.000 1.154 48 H CB 1.963 31.889 29.762 0.273 0.000 1.765 48 H HN 0.273 nan 8.280 nan 0.000 0.549 49 N N 1.310 120.252 118.700 0.404 0.000 2.422 49 N HA 0.113 4.847 4.740 -0.011 0.000 0.266 49 N C 0.482 176.070 175.510 0.130 0.000 1.007 49 N CA -0.004 53.176 53.050 0.218 0.000 0.941 49 N CB 1.689 40.328 38.487 0.253 0.000 1.115 49 N HN 0.779 nan 8.380 nan 0.000 0.492 50 A N 4.497 127.317 122.820 -0.001 0.000 1.972 50 A HA -0.159 4.154 4.320 -0.011 0.000 0.219 50 A C 1.751 179.507 177.584 0.286 0.000 1.169 50 A CA 1.050 53.038 52.037 -0.082 0.000 0.635 50 A CB -0.246 18.307 19.000 -0.744 0.000 0.810 50 A HN 0.781 nan 8.150 nan 0.000 0.446 51 N N 0.201 119.062 118.700 0.268 0.000 2.166 51 N HA -0.137 4.596 4.740 -0.011 0.000 0.186 51 N C 1.560 177.257 175.510 0.312 0.000 1.019 51 N CA 1.551 54.830 53.050 0.381 0.000 0.856 51 N CB -0.346 38.304 38.487 0.272 0.000 0.993 51 N HN 0.686 nan 8.380 nan 0.000 0.426 52 E N 0.293 120.615 120.200 0.203 0.000 2.107 52 E HA -0.058 4.286 4.350 -0.011 0.000 0.191 52 E C 1.764 178.367 176.600 0.005 0.000 0.982 52 E CA 0.448 56.927 56.400 0.132 0.000 0.809 52 E CB -0.019 29.787 29.700 0.177 0.000 0.756 52 E HN 0.196 nan 8.360 nan 0.000 0.459 53 I N 1.112 121.630 120.570 -0.085 0.000 2.179 53 I HA -0.263 3.900 4.170 -0.011 0.000 0.242 53 I C 2.178 178.299 176.117 0.007 0.000 1.088 53 I CA 1.312 62.412 61.300 -0.333 0.000 1.357 53 I CB -0.515 37.348 38.000 -0.229 0.000 1.051 53 I HN 0.341 nan 8.210 nan 0.000 0.409 54 W N 1.606 122.925 121.300 0.033 0.000 2.335 54 W HA -0.300 4.352 4.660 -0.014 0.000 0.311 54 W C 2.176 178.669 176.519 -0.043 0.000 1.213 54 W CA 1.459 58.786 57.345 -0.031 0.000 1.274 54 W CB -0.302 29.138 29.460 -0.033 0.000 1.148 54 W HN 0.182 nan 8.180 nan 0.000 0.498 55 N N 0.676 119.316 118.700 -0.101 0.000 2.149 55 N HA -0.198 4.536 4.740 -0.011 0.000 0.188 55 N C 1.948 177.325 175.510 -0.222 0.000 1.019 55 N CA 2.308 55.215 53.050 -0.238 0.000 0.857 55 N CB -0.964 37.497 38.487 -0.043 0.000 0.997 55 N HN 0.261 nan 8.380 nan 0.000 0.426 56 S N 0.027 115.647 115.700 -0.132 0.000 2.402 56 S HA -0.026 4.437 4.470 -0.011 0.000 0.229 56 S C 2.162 176.681 174.600 -0.135 0.000 1.021 56 S CA 0.750 58.900 58.200 -0.084 0.000 0.974 56 S CB -0.591 62.608 63.200 -0.003 0.000 0.800 56 S HN 0.029 nan 8.310 nan 0.000 0.484 57 V N 2.346 122.141 119.914 -0.198 0.000 2.323 57 V HA -0.159 3.954 4.120 -0.011 0.000 0.244 57 V C 2.897 178.797 176.094 -0.323 0.000 1.041 57 V CA 1.995 64.175 62.300 -0.201 0.000 1.025 57 V CB -0.935 30.819 31.823 -0.115 0.000 0.656 57 V HN 0.553 nan 8.190 nan 0.000 0.451 58 Q N -0.260 119.192 119.800 -0.579 0.000 2.135 58 Q HA -0.183 4.150 4.340 -0.011 0.000 0.204 58 Q C 2.478 178.309 176.000 -0.283 0.000 0.981 58 Q CA 1.903 57.386 55.803 -0.534 0.000 0.856 58 Q CB -0.303 28.032 28.738 -0.671 0.000 0.902 58 Q HN 0.580 nan 8.270 nan 0.000 0.425 59 S N 0.795 116.357 115.700 -0.230 0.000 2.343 59 S HA -0.139 4.324 4.470 -0.011 0.000 0.219 59 S C 2.270 176.798 174.600 -0.120 0.000 1.033 59 S CA 1.575 59.691 58.200 -0.138 0.000 1.014 59 S CB -0.429 62.712 63.200 -0.098 0.000 0.915 59 S HN 0.468 nan 8.310 nan 0.000 0.435 60 V N 0.442 120.284 119.914 -0.120 0.000 2.594 60 V HA -0.081 4.032 4.120 -0.011 0.000 0.253 60 V C 1.860 177.853 176.094 -0.169 0.000 1.069 60 V CA 1.369 63.600 62.300 -0.115 0.000 1.082 60 V CB -0.971 30.800 31.823 -0.087 0.000 0.680 60 V HN 0.413 nan 8.190 nan 0.000 0.469 61 I N 0.971 121.426 120.570 -0.192 0.000 2.163 61 I HA -0.148 4.016 4.170 -0.011 0.000 0.240 61 I C 2.960 178.918 176.117 -0.265 0.000 1.081 61 I CA 1.672 62.808 61.300 -0.274 0.000 1.353 61 I CB -0.633 37.228 38.000 -0.232 0.000 1.054 61 I HN 0.381 nan 8.210 nan 0.000 0.407 62 A N 0.888 123.638 122.820 -0.116 0.000 1.851 62 A HA -0.192 4.122 4.320 -0.011 0.000 0.216 62 A C 2.439 180.015 177.584 -0.013 0.000 1.195 62 A CA 2.068 54.115 52.037 0.017 0.000 0.622 62 A CB -1.666 17.329 19.000 -0.007 0.000 0.831 62 A HN 0.472 nan 8.150 nan 0.000 0.444 63 G N -0.558 108.202 108.800 -0.067 0.000 2.545 63 G HA2 -0.122 3.831 3.960 -0.011 0.000 0.222 63 G HA3 -0.122 3.831 3.960 -0.011 0.000 0.222 63 G C 1.699 176.538 174.900 -0.100 0.000 1.126 63 G CA 1.848 46.907 45.100 -0.068 0.000 0.754 63 G HN 0.934 nan 8.290 nan 0.000 0.583 64 A N 0.029 122.730 122.820 -0.197 0.000 1.930 64 A HA 0.231 4.544 4.320 -0.011 0.000 0.217 64 A C 2.146 179.581 177.584 -0.250 0.000 1.175 64 A CA 1.310 53.181 52.037 -0.276 0.000 0.627 64 A CB -0.408 18.340 19.000 -0.419 0.000 0.815 64 A HN 0.259 nan 8.150 nan 0.000 0.443 65 F N 0.182 120.049 119.950 -0.139 0.000 2.113 65 F HA -0.064 4.458 4.527 -0.009 0.000 0.297 65 F C 2.185 177.936 175.800 -0.081 0.000 1.103 65 F CA 0.905 58.828 58.000 -0.130 0.000 1.248 65 F CB -0.671 38.244 39.000 -0.143 0.000 0.999 65 F HN 0.092 nan 8.300 nan 0.000 0.475 66 I N -0.163 120.486 120.570 0.132 0.000 2.248 66 I HA -0.334 3.829 4.170 -0.011 0.000 0.248 66 I C 2.502 178.632 176.117 0.021 0.000 1.107 66 I CA 1.815 63.153 61.300 0.063 0.000 1.373 66 I CB -0.427 37.593 38.000 0.032 0.000 1.055 66 I HN 0.285 nan 8.210 nan 0.000 0.418 67 E N 0.806 120.999 120.200 -0.010 0.000 2.033 67 E HA -0.182 4.162 4.350 -0.011 0.000 0.189 67 E C 2.321 178.902 176.600 -0.032 0.000 0.979 67 E CA 1.440 57.823 56.400 -0.028 0.000 0.802 67 E CB 0.049 29.718 29.700 -0.052 0.000 0.763 67 E HN 0.472 nan 8.360 nan 0.000 0.449 68 S N -0.533 115.133 115.700 -0.056 0.000 2.400 68 S HA -0.061 4.403 4.470 -0.011 0.000 0.232 68 S C 1.735 176.307 174.600 -0.047 0.000 1.025 68 S CA 1.237 59.389 58.200 -0.079 0.000 0.993 68 S CB -0.436 62.674 63.200 -0.150 0.000 0.808 68 S HN 0.584 nan 8.310 nan 0.000 0.478 69 G N 0.769 109.569 108.800 0.000 0.000 2.148 69 G HA2 -0.240 3.713 3.960 -0.011 0.000 0.254 69 G HA3 -0.240 3.713 3.960 -0.011 0.000 0.254 69 G C 0.063 174.974 174.900 0.019 0.000 0.981 69 G CA 0.381 45.491 45.100 0.017 0.000 0.670 69 G HN 0.603 nan 8.290 nan 0.000 0.528 70 I N -0.452 120.127 120.570 0.014 0.000 2.797 70 I HA 0.597 4.760 4.170 -0.011 0.000 0.310 70 I C 0.981 177.128 176.117 0.050 0.000 0.990 70 I CA -0.857 60.447 61.300 0.008 0.000 1.228 70 I CB 1.149 39.072 38.000 -0.128 0.000 1.406 70 I HN 0.036 nan 8.210 nan 0.000 0.534 71 R N 3.113 123.599 120.500 -0.025 0.000 2.778 71 R HA 0.329 4.663 4.340 -0.011 0.000 0.277 71 R C -1.939 174.133 176.300 -0.380 0.000 0.977 71 R CA -1.349 54.585 56.100 -0.276 0.000 0.950 71 R CB 1.405 31.637 30.300 -0.112 0.000 1.165 71 R HN 0.208 nan 8.270 nan 0.000 0.474 72 P HA -0.200 nan 4.420 nan 0.000 0.217 72 P C 0.035 177.291 177.300 -0.073 0.000 1.151 72 P CA 1.317 64.133 63.100 -0.473 0.000 0.849 72 P CB 0.304 31.572 31.700 -0.720 0.000 0.787 73 E N -0.727 119.406 120.200 -0.112 0.000 2.331 73 E HA -0.118 4.226 4.350 -0.011 0.000 0.199 73 E C 1.743 178.381 176.600 0.064 0.000 1.008 73 E CA 1.266 57.666 56.400 0.001 0.000 0.843 73 E CB -0.707 28.996 29.700 0.005 0.000 0.761 73 E HN 0.255 nan 8.360 nan 0.000 0.507 74 A N 0.309 123.194 122.820 0.109 0.000 2.308 74 A HA 0.130 4.444 4.320 -0.011 0.000 0.217 74 A C 0.354 178.092 177.584 0.257 0.000 1.216 74 A CA -0.259 51.903 52.037 0.208 0.000 0.864 74 A CB 0.271 19.466 19.000 0.325 0.000 0.902 74 A HN 0.022 nan 8.150 nan 0.000 0.499 75 I N 0.670 121.370 120.570 0.216 0.000 2.352 75 I HA 0.225 4.388 4.170 -0.011 0.000 0.290 75 I C 1.379 177.534 176.117 0.064 0.000 1.036 75 I CA 0.020 61.429 61.300 0.182 0.000 1.336 75 I CB 0.634 38.794 38.000 0.267 0.000 1.407 75 I HN 0.214 nan 8.210 nan 0.000 0.497 76 A N 5.048 127.847 122.820 -0.035 0.000 2.123 76 A HA 0.502 4.816 4.320 -0.011 0.000 0.214 76 A C 1.010 178.529 177.584 -0.108 0.000 1.152 76 A CA 0.787 52.783 52.037 -0.067 0.000 0.728 76 A CB -0.017 18.936 19.000 -0.078 0.000 0.814 76 A HN 0.881 nan 8.150 nan 0.000 0.464 77 G N -1.097 107.619 108.800 -0.139 0.000 2.519 77 G HA2 0.463 4.416 3.960 -0.011 0.000 0.292 77 G HA3 0.463 4.416 3.960 -0.011 0.000 0.292 77 G C -1.409 173.432 174.900 -0.100 0.000 1.507 77 G CA -0.640 44.385 45.100 -0.126 0.000 0.806 77 G HN 0.036 nan 8.290 nan 0.000 0.523 78 I N 0.894 121.407 120.570 -0.094 0.000 2.404 78 I HA 0.607 4.771 4.170 -0.011 0.000 0.293 78 I C 0.745 176.865 176.117 0.005 0.000 0.992 78 I CA -0.668 60.599 61.300 -0.055 0.000 1.149 78 I CB 1.142 39.066 38.000 -0.127 0.000 1.315 78 I HN 0.674 nan 8.210 nan 0.000 0.446 79 G N 6.660 115.487 108.800 0.046 0.000 2.416 79 G HA2 0.745 4.698 3.960 -0.011 0.000 0.324 79 G HA3 0.745 4.698 3.960 -0.011 0.000 0.324 79 G C -0.790 174.143 174.900 0.056 0.000 1.194 79 G CA -0.385 44.759 45.100 0.074 0.000 0.922 79 G HN 0.486 nan 8.290 nan 0.000 0.467 80 I N 1.623 122.215 120.570 0.037 0.000 2.439 80 I HA 0.366 4.529 4.170 -0.011 0.000 0.285 80 I C -0.004 176.120 176.117 0.010 0.000 1.021 80 I CA -0.478 60.833 61.300 0.019 0.000 1.091 80 I CB 2.425 40.418 38.000 -0.012 0.000 1.242 80 I HN 0.442 nan 8.210 nan 0.000 0.439 81 T N 5.762 120.334 114.554 0.030 0.000 2.924 81 T HA 0.649 4.992 4.350 -0.011 0.000 0.291 81 T C -1.076 173.650 174.700 0.043 0.000 1.045 81 T CA -0.546 61.570 62.100 0.027 0.000 1.015 81 T CB 1.421 70.311 68.868 0.037 0.000 1.103 81 T HN 0.836 nan 8.240 nan 0.000 0.496 82 N N 1.184 119.909 118.700 0.042 0.000 3.106 82 N HA 0.203 4.936 4.740 -0.011 0.000 0.253 82 N C -1.612 173.938 175.510 0.067 0.000 1.506 82 N CA -0.871 52.223 53.050 0.073 0.000 0.876 82 N CB 1.105 39.640 38.487 0.081 0.000 1.452 82 N HN 0.763 nan 8.380 nan 0.000 0.542 83 Q N 0.512 120.392 119.800 0.133 0.000 2.297 83 Q HA 0.390 4.723 4.340 -0.011 0.000 0.267 83 Q C -0.392 175.667 176.000 0.098 0.000 1.006 83 Q CA -0.243 55.644 55.803 0.140 0.000 0.896 83 Q CB 1.083 30.050 28.738 0.381 0.000 1.186 83 Q HN 0.364 nan 8.270 nan 0.000 0.392 84 R N 1.839 122.313 120.500 -0.043 0.000 2.541 84 R HA 0.184 4.518 4.340 -0.011 0.000 0.263 84 R C -0.014 176.335 176.300 0.083 0.000 1.112 84 R CA -0.428 55.666 56.100 -0.010 0.000 1.170 84 R CB 0.365 30.605 30.300 -0.101 0.000 1.167 84 R HN 0.882 nan 8.270 nan 0.000 0.582 85 E N -1.293 118.972 120.200 0.108 0.000 4.609 85 E HA -0.248 4.095 4.350 -0.011 0.000 0.178 85 E C -0.395 176.344 176.600 0.232 0.000 1.274 85 E CA 2.276 58.778 56.400 0.170 0.000 2.344 85 E CB -1.640 28.119 29.700 0.097 0.000 1.833 85 E HN 0.735 nan 8.360 nan 0.000 0.404 86 T N 2.291 117.009 114.554 0.273 0.000 2.720 86 T HA 0.042 4.385 4.350 -0.011 0.000 0.255 86 T C 0.070 174.879 174.700 0.182 0.000 1.021 86 T CA 1.380 63.613 62.100 0.222 0.000 1.145 86 T CB 0.091 69.115 68.868 0.259 0.000 1.036 86 T HN 0.209 nan 8.240 nan 0.000 0.479 87 T N 3.762 118.408 114.554 0.153 0.000 2.829 87 T HA 0.593 4.937 4.350 -0.011 0.000 0.280 87 T C -0.336 174.429 174.700 0.108 0.000 0.999 87 T CA -0.631 61.592 62.100 0.204 0.000 0.983 87 T CB 1.313 70.353 68.868 0.286 0.000 0.968 87 T HN 0.395 nan 8.240 nan 0.000 0.446 88 V N 3.159 123.132 119.914 0.099 0.000 2.638 88 V HA 0.611 4.724 4.120 -0.011 0.000 0.306 88 V C -0.695 175.486 176.094 0.144 0.000 1.052 88 V CA -0.815 61.499 62.300 0.024 0.000 0.885 88 V CB 2.124 33.823 31.823 -0.207 0.000 0.999 88 V HN 0.681 nan 8.190 nan 0.000 0.424 89 V N 4.403 124.371 119.914 0.092 0.000 2.443 89 V HA 0.616 4.729 4.120 -0.011 0.000 0.293 89 V C -0.821 175.286 176.094 0.023 0.000 1.021 89 V CA -0.482 61.809 62.300 -0.016 0.000 0.848 89 V CB 1.492 33.310 31.823 -0.008 0.000 0.998 89 V HN 1.037 nan 8.190 nan 0.000 0.424 90 W N 2.368 123.523 121.300 -0.242 0.000 2.902 90 W HA 0.768 5.420 4.660 -0.012 0.000 0.346 90 W C -0.773 175.620 176.519 -0.209 0.000 1.139 90 W CA -1.248 55.955 57.345 -0.236 0.000 1.139 90 W CB 0.821 30.108 29.460 -0.289 0.000 1.439 90 W HN 0.519 nan 8.180 nan 0.000 0.558 91 D N 1.947 122.409 120.400 0.102 0.000 2.371 91 D HA 0.026 4.660 4.640 -0.011 0.000 0.256 91 D C 1.415 177.767 176.300 0.086 0.000 1.193 91 D CA 0.171 54.192 54.000 0.035 0.000 0.881 91 D CB 1.376 42.232 40.800 0.092 0.000 1.143 91 D HN 0.560 nan 8.370 nan 0.000 0.473 92 K N 1.951 122.324 120.400 -0.046 0.000 2.020 92 K HA -0.209 4.104 4.320 -0.011 0.000 0.212 92 K C 1.333 178.082 176.600 0.249 0.000 1.050 92 K CA 1.799 58.107 56.287 0.036 0.000 0.929 92 K CB 0.032 32.514 32.500 -0.030 0.000 0.714 92 K HN 0.471 nan 8.250 nan 0.000 0.443 93 T N -0.348 114.310 114.554 0.172 0.000 2.809 93 T HA -0.100 4.244 4.350 -0.011 0.000 0.260 93 T C 1.881 176.710 174.700 0.216 0.000 1.039 93 T CA 1.792 64.000 62.100 0.180 0.000 1.141 93 T CB -0.306 68.627 68.868 0.108 0.000 0.869 93 T HN 0.597 nan 8.240 nan 0.000 0.437 94 T N -0.826 113.848 114.554 0.200 0.000 3.043 94 T HA 0.276 4.619 4.350 -0.011 0.000 0.263 94 T C 1.871 176.748 174.700 0.295 0.000 1.094 94 T CA 1.011 63.231 62.100 0.201 0.000 1.127 94 T CB -0.481 68.476 68.868 0.148 0.000 0.905 94 T HN 0.538 nan 8.240 nan 0.000 0.490 95 G N 0.742 109.794 108.800 0.419 0.000 2.179 95 G HA2 -0.254 3.700 3.960 -0.011 0.000 0.257 95 G HA3 -0.254 3.700 3.960 -0.011 0.000 0.257 95 G C -0.163 174.969 174.900 0.387 0.000 1.010 95 G CA 0.307 45.750 45.100 0.572 0.000 0.736 95 G HN 0.799 nan 8.290 nan 0.000 0.513 96 Q N 0.321 120.294 119.800 0.289 0.000 2.290 96 Q HA 0.569 4.903 4.340 -0.011 0.000 0.259 96 Q C -2.285 173.820 176.000 0.176 0.000 0.941 96 Q CA -2.109 53.823 55.803 0.215 0.000 0.912 96 Q CB 1.460 30.293 28.738 0.157 0.000 1.244 96 Q HN 0.195 nan 8.270 nan 0.000 0.441 97 P HA -0.014 nan 4.420 nan 0.000 0.265 97 P C 0.520 177.847 177.300 0.045 0.000 1.193 97 P CA 0.211 63.323 63.100 0.019 0.000 0.765 97 P CB 0.399 32.015 31.700 -0.140 0.000 0.823 98 I N 0.389 120.985 120.570 0.042 0.000 2.614 98 I HA 0.115 4.278 4.170 -0.011 0.000 0.258 98 I C 0.631 176.771 176.117 0.038 0.000 1.189 98 I CA 0.983 62.303 61.300 0.034 0.000 1.462 98 I CB -0.201 37.810 38.000 0.017 0.000 1.092 98 I HN 0.238 nan 8.210 nan 0.000 0.442 99 A N 0.463 123.304 122.820 0.035 0.000 2.467 99 A HA 0.372 4.685 4.320 -0.011 0.000 0.301 99 A C -0.948 176.651 177.584 0.025 0.000 1.126 99 A CA -0.791 51.275 52.037 0.048 0.000 0.632 99 A CB 0.056 19.117 19.000 0.101 0.000 1.331 99 A HN 0.299 nan 8.150 nan 0.000 0.482 100 N N -0.220 118.499 118.700 0.033 0.000 2.344 100 N HA 0.362 5.095 4.740 -0.011 0.000 0.236 100 N C 0.240 175.759 175.510 0.015 0.000 1.279 100 N CA 0.538 53.601 53.050 0.022 0.000 0.882 100 N CB 0.512 39.014 38.487 0.026 0.000 1.110 100 N HN 0.920 nan 8.380 nan 0.000 0.436 101 A N 1.756 124.581 122.820 0.009 0.000 2.327 101 A HA 0.404 4.717 4.320 -0.011 0.000 0.283 101 A C -0.042 177.522 177.584 -0.034 0.000 1.127 101 A CA -0.461 51.567 52.037 -0.015 0.000 0.810 101 A CB 0.247 19.228 19.000 -0.031 0.000 1.066 101 A HN 0.580 nan 8.150 nan 0.000 0.492 102 I N 2.661 123.196 120.570 -0.058 0.000 2.325 102 I HA 0.202 4.365 4.170 -0.011 0.000 0.291 102 I C -0.087 175.959 176.117 -0.117 0.000 1.019 102 I CA -0.416 60.797 61.300 -0.145 0.000 1.302 102 I CB 1.304 39.183 38.000 -0.201 0.000 1.401 102 I HN 0.320 nan 8.210 nan 0.000 0.485 103 V N 6.487 126.269 119.914 -0.221 0.000 2.881 103 V HA -0.006 4.107 4.120 -0.011 0.000 0.303 103 V C 1.190 177.216 176.094 -0.114 0.000 1.070 103 V CA -0.378 61.780 62.300 -0.237 0.000 1.074 103 V CB 1.076 32.567 31.823 -0.553 0.000 1.012 103 V HN 0.954 nan 8.190 nan 0.000 0.482 104 W N 1.740 123.062 121.300 0.036 0.000 2.341 104 W HA -0.194 4.459 4.660 -0.011 0.000 0.283 104 W C 1.218 177.797 176.519 0.100 0.000 1.215 104 W CA 1.080 58.508 57.345 0.138 0.000 1.211 104 W CB -0.668 28.959 29.460 0.280 0.000 1.131 104 W HN 0.676 nan 8.180 nan 0.000 0.552 105 Q N 1.122 120.493 119.800 -0.714 0.000 2.311 105 Q HA -0.037 4.297 4.340 -0.011 0.000 0.203 105 Q C 1.314 177.091 176.000 -0.372 0.000 0.954 105 Q CA 0.657 56.015 55.803 -0.742 0.000 0.885 105 Q CB -0.081 28.093 28.738 -0.940 0.000 0.963 105 Q HN 0.047 nan 8.270 nan 0.000 0.471 106 S N 0.353 115.878 115.700 -0.292 0.000 2.562 106 S HA 0.063 4.526 4.470 -0.011 0.000 0.281 106 S C 0.782 175.220 174.600 -0.270 0.000 1.333 106 S CA -0.234 57.809 58.200 -0.262 0.000 1.052 106 S CB 0.480 63.486 63.200 -0.323 0.000 0.884 106 S HN 0.200 nan 8.310 nan 0.000 0.506 107 R N 2.524 122.862 120.500 -0.269 0.000 2.432 107 R HA 0.055 4.389 4.340 -0.011 0.000 0.260 107 R C 1.889 177.967 176.300 -0.370 0.000 0.935 107 R CA 0.087 56.049 56.100 -0.231 0.000 1.080 107 R CB -0.142 30.090 30.300 -0.113 0.000 1.155 107 R HN 0.872 nan 8.270 nan 0.000 0.531 108 Q N 0.494 119.822 119.800 -0.786 0.000 2.291 108 Q HA -0.088 4.245 4.340 -0.011 0.000 0.206 108 Q C 1.046 176.600 176.000 -0.742 0.000 0.976 108 Q CA 1.915 56.932 55.803 -1.310 0.000 0.875 108 Q CB -0.079 27.077 28.738 -2.637 0.000 0.927 108 Q HN 0.126 nan 8.270 nan 0.000 0.450 109 S N -0.015 115.397 115.700 -0.479 0.000 2.556 109 S HA 0.078 4.541 4.470 -0.011 0.000 0.216 109 S C 1.758 176.349 174.600 -0.015 0.000 0.970 109 S CA 0.123 58.249 58.200 -0.122 0.000 0.912 109 S CB 0.326 63.475 63.200 -0.085 0.000 0.790 109 S HN 0.490 nan 8.310 nan 0.000 0.504 110 S N 3.156 118.825 115.700 -0.051 0.000 2.374 110 S HA -0.045 4.418 4.470 -0.011 0.000 0.227 110 S C -0.804 173.834 174.600 0.063 0.000 1.037 110 S CA 1.234 59.444 58.200 0.016 0.000 1.024 110 S CB -2.142 61.064 63.200 0.010 0.000 0.861 110 S HN 0.447 nan 8.310 nan 0.000 0.456 111 P HA -0.026 nan 4.420 nan 0.000 0.215 111 P C 1.491 178.845 177.300 0.090 0.000 1.153 111 P CA 0.835 63.992 63.100 0.096 0.000 0.853 111 P CB -0.170 31.601 31.700 0.118 0.000 0.788 112 I N -0.386 120.242 120.570 0.097 0.000 2.226 112 I HA -0.194 3.969 4.170 -0.011 0.000 0.245 112 I C 2.179 178.345 176.117 0.081 0.000 1.100 112 I CA 1.784 63.134 61.300 0.084 0.000 1.374 112 I CB -1.898 36.159 38.000 0.094 0.000 1.057 112 I HN -0.077 nan 8.210 nan 0.000 0.413 113 A N 0.209 123.081 122.820 0.087 0.000 2.014 113 A HA -0.161 4.152 4.320 -0.011 0.000 0.218 113 A C 1.970 179.616 177.584 0.103 0.000 1.163 113 A CA 1.343 53.440 52.037 0.099 0.000 0.652 113 A CB -0.437 18.629 19.000 0.110 0.000 0.808 113 A HN 0.345 nan 8.150 nan 0.000 0.449 114 D N -0.799 119.658 120.400 0.096 0.000 2.144 114 D HA -0.134 4.500 4.640 -0.011 0.000 0.200 114 D C 2.048 178.401 176.300 0.090 0.000 0.978 114 D CA 1.515 55.571 54.000 0.094 0.000 0.833 114 D CB -0.145 40.709 40.800 0.089 0.000 0.961 114 D HN 0.489 nan 8.370 nan 0.000 0.470 115 Q N 0.604 120.457 119.800 0.088 0.000 2.119 115 Q HA -0.032 4.301 4.340 -0.011 0.000 0.201 115 Q C 2.292 178.363 176.000 0.118 0.000 0.972 115 Q CA 0.799 56.655 55.803 0.087 0.000 0.847 115 Q CB -0.307 28.477 28.738 0.076 0.000 0.903 115 Q HN 0.278 nan 8.270 nan 0.000 0.433 116 L N -0.143 121.161 121.223 0.135 0.000 2.079 116 L HA -0.224 4.110 4.340 -0.011 0.000 0.210 116 L C 2.261 179.249 176.870 0.198 0.000 1.081 116 L CA 1.510 56.477 54.840 0.211 0.000 0.752 116 L CB -0.341 41.805 42.059 0.144 0.000 0.896 116 L HN 0.174 nan 8.230 nan 0.000 0.433 117 K N -0.551 119.926 120.400 0.128 0.000 2.057 117 K HA -0.117 4.196 4.320 -0.011 0.000 0.206 117 K C 2.026 178.660 176.600 0.056 0.000 1.050 117 K CA 1.013 57.355 56.287 0.092 0.000 0.935 117 K CB -0.161 32.392 32.500 0.088 0.000 0.715 117 K HN 0.052 nan 8.250 nan 0.000 0.439 118 V N 2.033 121.981 119.914 0.058 0.000 2.343 118 V HA -0.225 3.889 4.120 -0.011 0.000 0.247 118 V C 0.801 176.893 176.094 -0.004 0.000 1.051 118 V CA 1.905 64.225 62.300 0.032 0.000 1.036 118 V CB -0.422 31.425 31.823 0.042 0.000 0.654 118 V HN 0.298 nan 8.190 nan 0.000 0.451 119 D N 0.469 120.868 120.400 -0.001 0.000 2.358 119 D HA 0.194 4.828 4.640 -0.011 0.000 0.241 119 D C 1.599 177.694 176.300 -0.341 0.000 1.094 119 D CA 0.933 54.868 54.000 -0.109 0.000 0.907 119 D CB -0.465 40.347 40.800 0.019 0.000 0.893 119 D HN 0.494 nan 8.370 nan 0.000 0.528 120 G N 0.897 109.585 108.800 -0.185 0.000 2.225 120 G HA2 -0.340 3.613 3.960 -0.011 0.000 0.267 120 G HA3 -0.340 3.613 3.960 -0.011 0.000 0.267 120 G C 0.673 175.452 174.900 -0.202 0.000 1.024 120 G CA 0.029 45.026 45.100 -0.173 0.000 0.784 120 G HN 0.479 nan 8.290 nan 0.000 0.507 121 H N -0.154 118.932 119.070 0.027 0.000 2.539 121 H HA 0.088 4.637 4.556 -0.011 0.000 0.267 121 H C 2.418 177.767 175.328 0.034 0.000 0.982 121 H CA 1.101 57.166 56.048 0.028 0.000 1.146 121 H CB 0.058 29.837 29.762 0.028 0.000 1.382 121 H HN 0.432 nan 8.280 nan 0.000 0.577 122 T N 1.445 116.065 114.554 0.110 0.000 2.555 122 T HA -0.177 4.166 4.350 -0.011 0.000 0.264 122 T C 1.808 176.562 174.700 0.090 0.000 1.083 122 T CA 1.700 63.851 62.100 0.085 0.000 1.179 122 T CB -0.007 68.888 68.868 0.045 0.000 0.863 122 T HN 0.359 nan 8.240 nan 0.000 0.412 123 E N 0.973 121.214 120.200 0.069 0.000 2.130 123 E HA -0.111 4.232 4.350 -0.011 0.000 0.196 123 E C 2.047 178.706 176.600 0.099 0.000 0.998 123 E CA 0.876 57.327 56.400 0.086 0.000 0.806 123 E CB -0.397 29.333 29.700 0.051 0.000 0.738 123 E HN 0.352 nan 8.360 nan 0.000 0.459 124 M N -0.051 119.600 119.600 0.086 0.000 2.175 124 M HA -0.108 4.365 4.480 -0.011 0.000 0.264 124 M C 1.955 178.296 176.300 0.067 0.000 1.063 124 M CA 1.512 56.856 55.300 0.075 0.000 1.119 124 M CB -0.112 32.551 32.600 0.105 0.000 1.377 124 M HN 0.145 nan 8.290 nan 0.000 0.415 125 I N -0.622 120.002 120.570 0.089 0.000 2.353 125 I HA -0.288 3.875 4.170 -0.011 0.000 0.248 125 I C 2.418 178.569 176.117 0.058 0.000 1.119 125 I CA 1.208 62.545 61.300 0.062 0.000 1.417 125 I CB -0.685 37.357 38.000 0.070 0.000 1.078 125 I HN 0.397 nan 8.210 nan 0.000 0.421 126 H N 1.018 120.085 119.070 -0.005 0.000 2.423 126 H HA -0.210 4.339 4.556 -0.011 0.000 0.297 126 H C 1.986 177.320 175.328 0.010 0.000 1.075 126 H CA 1.909 57.946 56.048 -0.017 0.000 1.342 126 H CB 0.094 29.842 29.762 -0.023 0.000 1.395 126 H HN 0.226 nan 8.280 nan 0.000 0.530 127 E N 0.708 120.837 120.200 -0.119 0.000 2.047 127 E HA -0.103 4.240 4.350 -0.011 0.000 0.191 127 E C 1.950 178.504 176.600 -0.076 0.000 0.987 127 E CA 1.521 57.822 56.400 -0.165 0.000 0.799 127 E CB -0.009 29.644 29.700 -0.079 0.000 0.752 127 E HN 0.523 nan 8.360 nan 0.000 0.449 128 K N -0.909 119.474 120.400 -0.029 0.000 2.044 128 K HA -0.019 4.294 4.320 -0.011 0.000 0.204 128 K C 2.161 178.756 176.600 -0.009 0.000 1.049 128 K CA 1.695 57.988 56.287 0.010 0.000 0.945 128 K CB -0.058 32.437 32.500 -0.008 0.000 0.724 128 K HN 0.340 nan 8.250 nan 0.000 0.440 129 T N -3.812 110.712 114.554 -0.051 0.000 3.015 129 T HA 0.193 4.536 4.350 -0.011 0.000 0.250 129 T C 1.423 176.052 174.700 -0.119 0.000 1.057 129 T CA 0.534 62.585 62.100 -0.082 0.000 1.066 129 T CB 0.700 69.514 68.868 -0.089 0.000 0.959 129 T HN 0.315 nan 8.240 nan 0.000 0.488 130 G N 1.254 109.971 108.800 -0.138 0.000 2.159 130 G HA2 -0.185 3.768 3.960 -0.011 0.000 0.256 130 G HA3 -0.185 3.768 3.960 -0.011 0.000 0.256 130 G C -0.053 174.865 174.900 0.030 0.000 0.977 130 G CA 0.536 45.568 45.100 -0.112 0.000 0.652 130 G HN 0.648 nan 8.290 nan 0.000 0.531 131 L N -0.907 120.291 121.223 -0.042 0.000 2.464 131 L HA 0.906 5.239 4.340 -0.011 0.000 0.264 131 L C 0.861 177.709 176.870 -0.038 0.000 1.062 131 L CA -1.224 53.525 54.840 -0.151 0.000 0.935 131 L CB 1.321 42.970 42.059 -0.684 0.000 1.603 131 L HN 0.243 nan 8.230 nan 0.000 0.528 132 V N -2.014 117.866 119.914 -0.056 0.000 2.960 132 V HA 0.503 4.617 4.120 -0.011 0.000 0.315 132 V C -0.274 175.910 176.094 0.150 0.000 1.087 132 V CA -0.824 61.444 62.300 -0.054 0.000 0.982 132 V CB 1.925 33.537 31.823 -0.352 0.000 1.039 132 V HN 0.471 nan 8.190 nan 0.000 0.437 133 I N 2.603 123.247 120.570 0.124 0.000 2.406 133 I HA 0.433 4.597 4.170 -0.011 0.000 0.293 133 I C -0.208 176.040 176.117 0.218 0.000 1.101 133 I CA 0.885 62.296 61.300 0.185 0.000 1.334 133 I CB -0.017 38.065 38.000 0.138 0.000 1.421 133 I HN 0.903 nan 8.210 nan 0.000 0.513 134 D N 3.832 124.410 120.400 0.297 0.000 2.655 134 D HA 0.456 5.089 4.640 -0.011 0.000 0.229 134 D C 0.384 176.792 176.300 0.179 0.000 1.229 134 D CA -0.495 53.649 54.000 0.240 0.000 0.807 134 D CB 1.672 42.660 40.800 0.314 0.000 1.514 134 D HN 0.388 nan 8.370 nan 0.000 0.444 135 A N 1.490 124.370 122.820 0.100 0.000 2.216 135 A HA -0.107 4.207 4.320 -0.011 0.000 0.214 135 A C 1.533 179.137 177.584 0.034 0.000 1.160 135 A CA 0.897 52.958 52.037 0.040 0.000 0.725 135 A CB -0.754 18.226 19.000 -0.034 0.000 0.784 135 A HN 0.637 nan 8.150 nan 0.000 0.472 136 Y N 0.272 120.452 120.300 -0.200 0.000 2.165 136 Y HA -0.067 4.476 4.550 -0.011 0.000 0.286 136 Y C 0.308 176.038 175.900 -0.284 0.000 1.155 136 Y CA 0.014 57.916 58.100 -0.329 0.000 1.164 136 Y CB -0.653 37.488 38.460 -0.531 0.000 0.978 136 Y HN 0.237 nan 8.280 nan 0.000 0.513 137 F N -0.212 119.822 119.950 0.139 0.000 2.378 137 F HA 0.206 4.726 4.527 -0.011 0.000 0.319 137 F C 1.966 177.801 175.800 0.059 0.000 1.155 137 F CA 0.184 58.187 58.000 0.004 0.000 1.157 137 F CB 0.182 39.190 39.000 0.013 0.000 1.252 137 F HN -0.281 nan 8.300 nan 0.000 0.550 138 S N 0.700 116.565 115.700 0.275 0.000 2.370 138 S HA -0.221 4.242 4.470 -0.011 0.000 0.226 138 S C 2.275 176.920 174.600 0.074 0.000 1.033 138 S CA 1.074 59.394 58.200 0.199 0.000 1.011 138 S CB -0.684 62.703 63.200 0.311 0.000 0.852 138 S HN 0.729 nan 8.310 nan 0.000 0.457 139 A N 2.275 125.135 122.820 0.067 0.000 1.873 139 A HA -0.309 4.005 4.320 -0.011 0.000 0.219 139 A C 2.512 180.089 177.584 -0.011 0.000 1.269 139 A CA 3.097 55.126 52.037 -0.013 0.000 0.671 139 A CB -1.975 17.050 19.000 0.042 0.000 0.842 139 A HN 0.682 nan 8.150 nan 0.000 0.460 140 T N -2.089 112.496 114.554 0.051 0.000 2.881 140 T HA -0.121 4.223 4.350 -0.011 0.000 0.270 140 T C 1.673 176.414 174.700 0.067 0.000 1.068 140 T CA 1.604 63.737 62.100 0.055 0.000 1.131 140 T CB -0.350 68.563 68.868 0.075 0.000 0.871 140 T HN 0.620 nan 8.240 nan 0.000 0.479 141 K N 0.786 121.216 120.400 0.049 0.000 2.057 141 K HA 0.028 4.342 4.320 -0.011 0.000 0.206 141 K C 2.352 179.006 176.600 0.091 0.000 1.050 141 K CA 1.155 57.474 56.287 0.053 0.000 0.935 141 K CB -0.459 32.061 32.500 0.033 0.000 0.715 141 K HN 0.225 nan 8.250 nan 0.000 0.439 142 V N 1.387 121.303 119.914 0.004 0.000 2.427 142 V HA -0.208 3.905 4.120 -0.011 0.000 0.248 142 V C 2.359 178.439 176.094 -0.023 0.000 1.051 142 V CA 1.648 63.916 62.300 -0.052 0.000 1.048 142 V CB -0.453 31.200 31.823 -0.284 0.000 0.666 142 V HN 0.240 nan 8.190 nan 0.000 0.456 143 R N -0.569 119.922 120.500 -0.015 0.000 2.081 143 R HA -0.214 4.120 4.340 -0.011 0.000 0.235 143 R C 1.985 178.301 176.300 0.026 0.000 1.131 143 R CA 2.014 58.105 56.100 -0.014 0.000 0.960 143 R CB -0.761 29.534 30.300 -0.008 0.000 0.856 143 R HN 0.584 nan 8.270 nan 0.000 0.436 144 W N 0.463 121.715 121.300 -0.079 0.000 2.335 144 W HA -0.166 4.487 4.660 -0.012 0.000 0.311 144 W C 1.545 178.025 176.519 -0.066 0.000 1.213 144 W CA 1.780 59.076 57.345 -0.082 0.000 1.274 144 W CB -0.248 29.136 29.460 -0.126 0.000 1.148 144 W HN 0.113 nan 8.180 nan 0.000 0.498 145 L N 0.024 121.419 121.223 0.287 0.000 2.083 145 L HA -0.234 4.099 4.340 -0.011 0.000 0.209 145 L C 2.227 179.084 176.870 -0.022 0.000 1.083 145 L CA 1.082 56.030 54.840 0.181 0.000 0.752 145 L CB -0.768 41.390 42.059 0.166 0.000 0.899 145 L HN 0.060 nan 8.230 nan 0.000 0.433 146 L N -1.029 120.162 121.223 -0.054 0.000 2.554 146 L HA -0.070 4.263 4.340 -0.011 0.000 0.226 146 L C 1.395 178.184 176.870 -0.136 0.000 1.137 146 L CA 0.260 55.046 54.840 -0.090 0.000 0.863 146 L CB -0.275 41.734 42.059 -0.085 0.000 0.985 146 L HN 0.197 nan 8.230 nan 0.000 0.451 147 D N -0.575 119.699 120.400 -0.209 0.000 2.324 147 D HA -0.011 4.622 4.640 -0.011 0.000 0.212 147 D C 1.518 177.610 176.300 -0.346 0.000 0.984 147 D CA 0.694 54.537 54.000 -0.262 0.000 0.885 147 D CB 0.235 40.857 40.800 -0.298 0.000 0.996 147 D HN 0.189 nan 8.370 nan 0.000 0.505 148 N N 0.019 118.412 118.700 -0.512 0.000 2.205 148 N HA 0.097 4.831 4.740 -0.011 0.000 0.201 148 N C -0.426 174.921 175.510 -0.272 0.000 1.128 148 N CA 0.039 52.773 53.050 -0.527 0.000 0.867 148 N CB 1.741 39.544 38.487 -1.141 0.000 0.996 148 N HN 0.105 nan 8.380 nan 0.000 0.503 149 I N 1.859 122.324 120.570 -0.175 0.000 2.382 149 I HA 0.093 4.257 4.170 -0.011 0.000 0.285 149 I C 0.159 176.238 176.117 -0.063 0.000 1.007 149 I CA -0.901 60.354 61.300 -0.074 0.000 1.142 149 I CB 1.109 39.097 38.000 -0.020 0.000 1.289 149 I HN -0.155 nan 8.210 nan 0.000 0.453 150 E N 4.698 124.869 120.200 -0.049 0.000 2.708 150 E HA 0.096 4.439 4.350 -0.011 0.000 0.260 150 E C 1.280 177.860 176.600 -0.034 0.000 0.937 150 E CA 1.003 57.379 56.400 -0.040 0.000 0.953 150 E CB 0.136 29.820 29.700 -0.026 0.000 0.915 150 E HN 0.965 nan 8.360 nan 0.000 0.487 151 G N 2.434 111.212 108.800 -0.037 0.000 2.186 151 G HA2 -0.409 3.544 3.960 -0.011 0.000 0.266 151 G HA3 -0.409 3.544 3.960 -0.011 0.000 0.266 151 G C 0.948 175.825 174.900 -0.039 0.000 0.982 151 G CA 0.725 45.805 45.100 -0.034 0.000 0.670 151 G HN 0.694 nan 8.290 nan 0.000 0.533 152 A N -0.544 122.247 122.820 -0.048 0.000 1.840 152 A HA 0.085 4.398 4.320 -0.011 0.000 0.214 152 A C 2.202 179.748 177.584 -0.063 0.000 1.198 152 A CA 2.356 54.361 52.037 -0.053 0.000 0.608 152 A CB -0.494 18.473 19.000 -0.056 0.000 0.839 152 A HN 0.806 nan 8.150 nan 0.000 0.443 153 Q N 0.059 119.818 119.800 -0.067 0.000 2.112 153 Q HA -0.225 4.108 4.340 -0.011 0.000 0.206 153 Q C 1.919 177.882 176.000 -0.062 0.000 0.987 153 Q CA 2.411 58.172 55.803 -0.069 0.000 0.858 153 Q CB -0.355 28.342 28.738 -0.069 0.000 0.905 153 Q HN 0.765 nan 8.270 nan 0.000 0.420 154 E N -0.329 119.840 120.200 -0.052 0.000 2.017 154 E HA -0.203 4.140 4.350 -0.011 0.000 0.193 154 E C 1.662 178.234 176.600 -0.047 0.000 0.997 154 E CA 1.213 57.587 56.400 -0.045 0.000 0.804 154 E CB -0.010 29.669 29.700 -0.036 0.000 0.757 154 E HN 0.279 nan 8.360 nan 0.000 0.448 155 K N -0.056 120.315 120.400 -0.048 0.000 2.281 155 K HA -0.155 4.158 4.320 -0.011 0.000 0.203 155 K C 1.931 178.489 176.600 -0.070 0.000 1.046 155 K CA 0.847 57.103 56.287 -0.052 0.000 0.938 155 K CB -0.059 32.411 32.500 -0.049 0.000 0.737 155 K HN 0.146 nan 8.250 nan 0.000 0.458 156 A N 1.992 124.765 122.820 -0.078 0.000 1.855 156 A HA -0.134 4.180 4.320 -0.011 0.000 0.213 156 A C 1.712 179.246 177.584 -0.083 0.000 1.195 156 A CA 1.279 53.258 52.037 -0.095 0.000 0.610 156 A CB -0.253 18.686 19.000 -0.101 0.000 0.837 156 A HN 0.145 nan 8.150 nan 0.000 0.444 157 D N 0.452 120.811 120.400 -0.069 0.000 2.182 157 D HA -0.142 4.491 4.640 -0.011 0.000 0.201 157 D C 1.043 177.313 176.300 -0.050 0.000 0.986 157 D CA 1.420 55.385 54.000 -0.058 0.000 0.847 157 D CB -0.444 40.327 40.800 -0.049 0.000 0.942 157 D HN 0.413 nan 8.370 nan 0.000 0.467 158 N N -0.262 118.409 118.700 -0.048 0.000 2.515 158 N HA 0.097 4.831 4.740 -0.011 0.000 0.185 158 N C 1.115 176.599 175.510 -0.042 0.000 1.109 158 N CA 0.879 53.906 53.050 -0.039 0.000 0.903 158 N CB 0.320 38.787 38.487 -0.033 0.000 0.969 158 N HN 0.220 nan 8.380 nan 0.000 0.450 159 G N 0.327 109.091 108.800 -0.059 0.000 2.160 159 G HA2 -0.296 3.657 3.960 -0.011 0.000 0.244 159 G HA3 -0.296 3.657 3.960 -0.011 0.000 0.244 159 G C 0.581 175.437 174.900 -0.073 0.000 1.022 159 G CA 0.335 45.396 45.100 -0.066 0.000 0.741 159 G HN 0.444 nan 8.290 nan 0.000 0.508 160 E N -1.023 119.129 120.200 -0.081 0.000 2.364 160 E HA 0.278 4.621 4.350 -0.011 0.000 0.196 160 E C 1.170 177.688 176.600 -0.137 0.000 0.990 160 E CA 0.080 56.433 56.400 -0.079 0.000 0.886 160 E CB 0.362 30.032 29.700 -0.050 0.000 0.866 160 E HN 0.571 nan 8.360 nan 0.000 0.493 161 L N 1.606 122.719 121.223 -0.183 0.000 2.334 161 L HA 0.469 4.802 4.340 -0.011 0.000 0.275 161 L C -0.372 176.232 176.870 -0.444 0.000 1.036 161 L CA -0.671 53.998 54.840 -0.285 0.000 0.807 161 L CB 1.347 43.278 42.059 -0.212 0.000 1.231 161 L HN -0.045 nan 8.230 nan 0.000 0.438 162 L N 2.310 123.053 121.223 -0.799 0.000 2.362 162 L HA 0.458 4.791 4.340 -0.011 0.000 0.275 162 L C -0.639 175.544 176.870 -1.145 0.000 0.998 162 L CA -0.507 53.666 54.840 -1.111 0.000 0.820 162 L CB 2.224 43.179 42.059 -1.840 0.000 1.270 162 L HN 0.398 nan 8.230 nan 0.000 0.415 163 F N 2.203 121.724 119.950 -0.714 0.000 2.378 163 F HA 0.839 5.360 4.527 -0.010 0.000 0.325 163 F C 0.252 175.907 175.800 -0.242 0.000 1.097 163 F CA -0.552 57.186 58.000 -0.436 0.000 1.079 163 F CB 1.835 40.679 39.000 -0.259 0.000 1.240 163 F HN 0.376 nan 8.300 nan 0.000 0.519 164 G N 1.903 109.900 108.800 -1.338 0.000 2.503 164 G HA2 0.423 4.376 3.960 -0.011 0.000 0.305 164 G HA3 0.423 4.376 3.960 -0.011 0.000 0.305 164 G C -1.124 173.452 174.900 -0.540 0.000 1.575 164 G CA -0.370 44.269 45.100 -0.769 0.000 0.890 164 G HN 0.907 nan 8.290 nan 0.000 0.612 165 T N 0.442 114.759 114.554 -0.395 0.000 2.732 165 T HA 0.403 4.747 4.350 -0.011 0.000 0.287 165 T C 1.787 176.518 174.700 0.052 0.000 0.993 165 T CA -0.658 61.400 62.100 -0.071 0.000 0.966 165 T CB 0.736 69.617 68.868 0.021 0.000 1.047 165 T HN 0.230 nan 8.240 nan 0.000 0.527 166 I N 2.164 122.797 120.570 0.105 0.000 2.208 166 I HA -0.178 3.985 4.170 -0.011 0.000 0.245 166 I C 2.564 178.771 176.117 0.150 0.000 1.097 166 I CA 1.755 63.154 61.300 0.166 0.000 1.363 166 I CB -1.491 36.611 38.000 0.171 0.000 1.051 166 I HN 0.848 nan 8.210 nan 0.000 0.413 167 D N -0.042 120.400 120.400 0.071 0.000 2.133 167 D HA -0.223 4.410 4.640 -0.011 0.000 0.195 167 D C 2.112 178.415 176.300 0.005 0.000 0.997 167 D CA 1.825 55.831 54.000 0.011 0.000 0.840 167 D CB -0.583 40.188 40.800 -0.049 0.000 0.947 167 D HN 0.275 nan 8.370 nan 0.000 0.452 168 S N -0.583 115.143 115.700 0.042 0.000 2.382 168 S HA -0.148 4.315 4.470 -0.011 0.000 0.228 168 S C 1.671 176.420 174.600 0.248 0.000 1.027 168 S CA 1.183 59.450 58.200 0.112 0.000 0.991 168 S CB -0.862 62.403 63.200 0.109 0.000 0.823 168 S HN 0.597 nan 8.310 nan 0.000 0.469 169 W N 1.561 122.834 121.300 -0.045 0.000 2.355 169 W HA -0.126 4.529 4.660 -0.008 0.000 0.309 169 W C 1.608 177.971 176.519 -0.259 0.000 1.206 169 W CA 0.971 58.123 57.345 -0.323 0.000 1.284 169 W CB -0.445 28.812 29.460 -0.338 0.000 1.145 169 W HN 0.318 nan 8.180 nan 0.000 0.502 170 L N 0.632 121.739 121.223 -0.195 0.000 2.017 170 L HA -0.258 4.075 4.340 -0.011 0.000 0.208 170 L C 2.399 179.073 176.870 -0.327 0.000 1.073 170 L CA 1.278 55.923 54.840 -0.324 0.000 0.745 170 L CB -1.292 40.747 42.059 -0.033 0.000 0.894 170 L HN -0.178 nan 8.230 nan 0.000 0.432 171 V N -1.612 118.203 119.914 -0.165 0.000 2.626 171 V HA -0.268 3.845 4.120 -0.011 0.000 0.252 171 V C 1.977 177.978 176.094 -0.154 0.000 1.067 171 V CA 1.488 63.703 62.300 -0.141 0.000 1.081 171 V CB -0.595 31.163 31.823 -0.107 0.000 0.686 171 V HN 0.579 nan 8.190 nan 0.000 0.468 172 W N 1.149 122.251 121.300 -0.330 0.000 2.409 172 W HA -0.069 4.587 4.660 -0.007 0.000 0.299 172 W C 2.391 178.543 176.519 -0.612 0.000 1.203 172 W CA 1.196 58.349 57.345 -0.320 0.000 1.298 172 W CB 0.047 29.369 29.460 -0.229 0.000 1.127 172 W HN -0.010 nan 8.180 nan 0.000 0.528 173 K N 0.236 120.064 120.400 -0.952 0.000 2.103 173 K HA -0.062 4.251 4.320 -0.011 0.000 0.204 173 K C 2.003 177.805 176.600 -1.329 0.000 1.052 173 K CA 1.201 56.568 56.287 -1.533 0.000 0.945 173 K CB -1.035 29.852 32.500 -2.689 0.000 0.722 173 K HN 0.327 nan 8.250 nan 0.000 0.443 174 L N 1.136 121.864 121.223 -0.824 0.000 2.141 174 L HA -0.096 4.238 4.340 -0.011 0.000 0.209 174 L C 1.792 178.515 176.870 -0.245 0.000 1.094 174 L CA 1.409 56.016 54.840 -0.389 0.000 0.763 174 L CB -0.472 41.496 42.059 -0.152 0.000 0.908 174 L HN 0.213 nan 8.230 nan 0.000 0.437 175 T N -4.758 109.611 114.554 -0.309 0.000 3.251 175 T HA 0.049 4.392 4.350 -0.011 0.000 0.259 175 T C 0.649 175.171 174.700 -0.298 0.000 0.998 175 T CA -0.436 61.545 62.100 -0.199 0.000 0.905 175 T CB -0.188 68.590 68.868 -0.149 0.000 1.067 175 T HN 0.176 nan 8.240 nan 0.000 0.569 176 D N 1.626 121.819 120.400 -0.345 0.000 2.733 176 D HA -0.232 4.401 4.640 -0.011 0.000 0.228 176 D C 1.364 177.262 176.300 -0.670 0.000 1.182 176 D CA 1.780 55.560 54.000 -0.368 0.000 0.620 176 D CB -1.501 39.280 40.800 -0.031 0.000 1.027 176 D HN 1.027 nan 8.370 nan 0.000 0.415 177 G N -0.441 107.616 108.800 -1.240 0.000 2.199 177 G HA2 -0.396 3.558 3.960 -0.011 0.000 0.254 177 G HA3 -0.396 3.558 3.960 -0.011 0.000 0.254 177 G C 0.940 175.552 174.900 -0.479 0.000 0.982 177 G CA 0.698 44.907 45.100 -1.485 0.000 0.632 177 G HN 0.532 nan 8.290 nan 0.000 0.529 178 Q N -0.713 118.905 119.800 -0.304 0.000 2.297 178 Q HA 0.284 4.617 4.340 -0.011 0.000 0.204 178 Q C 0.590 176.609 176.000 0.031 0.000 0.962 178 Q CA 1.254 57.012 55.803 -0.075 0.000 0.879 178 Q CB 0.499 29.203 28.738 -0.057 0.000 0.947 178 Q HN 0.466 nan 8.270 nan 0.000 0.462 179 V N 0.549 120.485 119.914 0.037 0.000 2.525 179 V HA 0.174 4.287 4.120 -0.011 0.000 0.299 179 V C -1.336 174.985 176.094 0.377 0.000 1.034 179 V CA -0.871 61.530 62.300 0.169 0.000 0.863 179 V CB 1.531 33.415 31.823 0.102 0.000 0.999 179 V HN 0.115 nan 8.190 nan 0.000 0.423 180 H N 3.768 123.013 119.070 0.292 0.000 2.645 180 H HA 0.745 5.294 4.556 -0.012 0.000 0.257 180 H C -1.000 174.438 175.328 0.183 0.000 1.269 180 H CA -0.152 56.095 56.048 0.331 0.000 1.409 180 H CB 1.182 31.128 29.762 0.308 0.000 1.434 180 H HN 0.461 nan 8.280 nan 0.000 0.505 181 V N 3.488 123.383 119.914 -0.033 0.000 3.155 181 V HA 0.802 4.916 4.120 -0.011 0.000 0.313 181 V C -0.789 175.189 176.094 -0.194 0.000 1.162 181 V CA -0.174 62.051 62.300 -0.126 0.000 1.048 181 V CB 2.444 34.234 31.823 -0.055 0.000 1.092 181 V HN 0.784 nan 8.190 nan 0.000 0.447 182 T N 1.380 115.810 114.554 -0.208 0.000 2.830 182 T HA 0.375 4.718 4.350 -0.011 0.000 0.322 182 T C -2.102 172.433 174.700 -0.276 0.000 1.501 182 T CA -0.455 61.513 62.100 -0.220 0.000 1.036 182 T CB 1.530 70.330 68.868 -0.114 0.000 1.379 182 T HN 1.008 nan 8.240 nan 0.000 0.493 183 D N 2.044 122.277 120.400 -0.279 0.000 2.326 183 D HA 0.248 4.881 4.640 -0.011 0.000 0.251 183 D C 0.776 176.893 176.300 -0.305 0.000 1.023 183 D CA -0.538 53.290 54.000 -0.286 0.000 0.966 183 D CB 0.836 41.535 40.800 -0.168 0.000 1.156 183 D HN 0.499 nan 8.370 nan 0.000 0.494 184 Y N 0.861 121.004 120.300 -0.261 0.000 2.069 184 Y HA -0.333 4.211 4.550 -0.010 0.000 0.278 184 Y C 3.029 178.747 175.900 -0.305 0.000 1.175 184 Y CA 2.171 60.052 58.100 -0.365 0.000 1.134 184 Y CB -1.156 37.171 38.460 -0.222 0.000 0.965 184 Y HN 0.581 nan 8.280 nan 0.000 0.498 185 S N 0.005 115.707 115.700 0.004 0.000 2.365 185 S HA -0.253 4.210 4.470 -0.011 0.000 0.225 185 S C 1.920 176.485 174.600 -0.058 0.000 1.039 185 S CA 1.656 59.844 58.200 -0.020 0.000 1.033 185 S CB -0.719 62.496 63.200 0.024 0.000 0.887 185 S HN 0.495 nan 8.310 nan 0.000 0.447 186 N N 2.240 120.893 118.700 -0.079 0.000 2.142 186 N HA 0.081 4.814 4.740 -0.011 0.000 0.186 186 N C 2.084 177.557 175.510 -0.062 0.000 1.023 186 N CA 1.349 54.365 53.050 -0.056 0.000 0.852 186 N CB -0.790 37.665 38.487 -0.053 0.000 0.998 186 N HN 0.630 nan 8.380 nan 0.000 0.424 187 A N 1.083 123.776 122.820 -0.211 0.000 1.933 187 A HA -0.157 4.157 4.320 -0.011 0.000 0.218 187 A C 2.374 179.828 177.584 -0.217 0.000 1.175 187 A CA 2.079 53.909 52.037 -0.346 0.000 0.628 187 A CB -0.797 17.561 19.000 -1.070 0.000 0.814 187 A HN 0.465 nan 8.150 nan 0.000 0.444 188 S N -0.294 115.288 115.700 -0.196 0.000 2.442 188 S HA -0.124 4.339 4.470 -0.011 0.000 0.236 188 S C 1.534 176.127 174.600 -0.010 0.000 1.007 188 S CA 0.999 59.198 58.200 -0.001 0.000 0.965 188 S CB -0.371 62.826 63.200 -0.004 0.000 0.773 188 S HN 0.579 nan 8.310 nan 0.000 0.504 189 R N 1.309 121.812 120.500 0.005 0.000 2.391 189 R HA 0.137 4.470 4.340 -0.011 0.000 0.249 189 R C 1.593 177.972 176.300 0.132 0.000 0.957 189 R CA 0.873 56.991 56.100 0.029 0.000 1.093 189 R CB -0.315 30.020 30.300 0.059 0.000 1.156 189 R HN 0.792 nan 8.270 nan 0.000 0.526 190 T N -2.963 111.689 114.554 0.164 0.000 3.051 190 T HA 0.074 4.418 4.350 -0.011 0.000 0.255 190 T C 1.302 176.101 174.700 0.165 0.000 1.085 190 T CA 0.071 62.323 62.100 0.254 0.000 1.109 190 T CB 0.189 69.304 68.868 0.412 0.000 0.921 190 T HN 0.226 nan 8.240 nan 0.000 0.488 191 M N -0.343 119.294 119.600 0.062 0.000 2.976 191 M HA -0.153 4.320 4.480 -0.011 0.000 0.209 191 M C -0.361 175.984 176.300 0.074 0.000 0.579 191 M CA 0.574 55.871 55.300 -0.006 0.000 0.783 191 M CB -1.471 31.143 32.600 0.023 0.000 2.807 191 M HN 0.414 nan 8.290 nan 0.000 0.362 192 L N -1.043 120.290 121.223 0.183 0.000 2.920 192 L HA 0.267 4.601 4.340 -0.011 0.000 0.257 192 L C 0.258 177.382 176.870 0.422 0.000 1.150 192 L CA -0.229 54.759 54.840 0.247 0.000 0.959 192 L CB 0.419 42.615 42.059 0.229 0.000 1.321 192 L HN 0.337 nan 8.230 nan 0.000 0.555 193 Y N 1.594 122.003 120.300 0.182 0.000 2.342 193 Y HA 0.313 4.857 4.550 -0.011 0.000 0.334 193 Y C 0.302 176.186 175.900 -0.027 0.000 1.067 193 Y CA -1.010 57.103 58.100 0.022 0.000 1.128 193 Y CB 0.926 39.276 38.460 -0.183 0.000 1.200 193 Y HN -0.090 nan 8.280 nan 0.000 0.464 194 N N 7.187 125.557 118.700 -0.551 0.000 2.521 194 N HA 0.046 4.779 4.740 -0.011 0.000 0.236 194 N C 1.006 176.211 175.510 -0.509 0.000 1.067 194 N CA -0.022 52.801 53.050 -0.377 0.000 0.939 194 N CB 0.299 38.625 38.487 -0.268 0.000 1.201 194 N HN 0.934 nan 8.380 nan 0.000 0.511 195 I N 0.788 121.194 120.570 -0.274 0.000 3.083 195 I HA -0.120 4.043 4.170 -0.011 0.000 0.273 195 I C 0.318 176.280 176.117 -0.259 0.000 1.297 195 I CA 0.963 62.149 61.300 -0.190 0.000 1.452 195 I CB -0.190 37.751 38.000 -0.099 0.000 1.078 195 I HN 0.388 nan 8.210 nan 0.000 0.484 196 H N 1.301 120.314 119.070 -0.094 0.000 2.406 196 H HA 0.208 4.758 4.556 -0.011 0.000 0.304 196 H C 1.518 176.785 175.328 -0.103 0.000 1.042 196 H CA 0.645 56.638 56.048 -0.093 0.000 1.360 196 H CB 0.187 29.867 29.762 -0.137 0.000 1.448 196 H HN 0.214 nan 8.280 nan 0.000 0.553 197 K N 1.118 121.500 120.400 -0.031 0.000 2.444 197 K HA 0.156 4.470 4.320 -0.011 0.000 0.193 197 K C -0.366 176.156 176.600 -0.130 0.000 1.024 197 K CA 0.028 56.273 56.287 -0.070 0.000 1.077 197 K CB 0.590 33.047 32.500 -0.072 0.000 0.833 197 K HN 0.141 nan 8.250 nan 0.000 0.517 198 L N 2.404 123.490 121.223 -0.228 0.000 3.823 198 L HA -0.306 4.027 4.340 -0.011 0.000 0.525 198 L C -0.415 176.300 176.870 -0.258 0.000 1.247 198 L CA 0.722 55.428 54.840 -0.224 0.000 0.776 198 L CB -1.925 40.144 42.059 0.017 0.000 1.443 198 L HN 0.467 nan 8.230 nan 0.000 0.831 199 E N -1.177 118.618 120.200 -0.674 0.000 2.416 199 E HA 0.418 4.761 4.350 -0.011 0.000 0.280 199 E C -1.154 175.192 176.600 -0.423 0.000 1.055 199 E CA -1.167 55.029 56.400 -0.339 0.000 0.825 199 E CB 0.658 30.292 29.700 -0.111 0.000 1.312 199 E HN 0.154 nan 8.360 nan 0.000 0.452 200 W N 1.396 122.704 121.300 0.012 0.000 2.253 200 W HA 0.218 4.870 4.660 -0.012 0.000 0.322 200 W C 0.088 176.587 176.519 -0.033 0.000 1.342 200 W CA 0.069 57.455 57.345 0.067 0.000 1.218 200 W CB 0.716 30.247 29.460 0.118 0.000 1.205 200 W HN 0.538 nan 8.180 nan 0.000 0.551 201 D N 2.374 122.891 120.400 0.196 0.000 2.338 201 D HA -0.056 4.577 4.640 -0.011 0.000 0.255 201 D C 1.232 177.577 176.300 0.075 0.000 1.237 201 D CA 0.126 54.173 54.000 0.079 0.000 0.883 201 D CB 1.072 41.892 40.800 0.033 0.000 1.087 201 D HN 0.314 nan 8.370 nan 0.000 0.485 202 Q N 2.920 122.752 119.800 0.054 0.000 2.170 202 Q HA -0.192 4.142 4.340 -0.011 0.000 0.203 202 Q C 1.425 177.428 176.000 0.005 0.000 0.976 202 Q CA 1.600 57.421 55.803 0.029 0.000 0.858 202 Q CB 0.066 28.819 28.738 0.025 0.000 0.907 202 Q HN 0.712 nan 8.270 nan 0.000 0.433 203 E N -0.507 119.695 120.200 0.003 0.000 2.031 203 E HA -0.183 4.160 4.350 -0.011 0.000 0.193 203 E C 1.895 178.478 176.600 -0.028 0.000 0.994 203 E CA 1.505 57.900 56.400 -0.009 0.000 0.800 203 E CB -0.188 29.511 29.700 -0.003 0.000 0.752 203 E HN 0.452 nan 8.360 nan 0.000 0.447 204 I N 1.011 121.567 120.570 -0.023 0.000 2.208 204 I HA -0.316 3.847 4.170 -0.011 0.000 0.245 204 I C 2.392 178.475 176.117 -0.057 0.000 1.097 204 I CA 0.912 62.185 61.300 -0.044 0.000 1.363 204 I CB -0.333 37.660 38.000 -0.012 0.000 1.051 204 I HN 0.183 nan 8.210 nan 0.000 0.413 205 L N 0.328 121.526 121.223 -0.042 0.000 1.989 205 L HA -0.265 4.068 4.340 -0.011 0.000 0.211 205 L C 2.264 179.090 176.870 -0.074 0.000 1.071 205 L CA 1.474 56.271 54.840 -0.072 0.000 0.749 205 L CB -0.880 41.138 42.059 -0.068 0.000 0.890 205 L HN 0.245 nan 8.230 nan 0.000 0.431 206 D N 0.099 120.466 120.400 -0.056 0.000 2.104 206 D HA -0.205 4.429 4.640 -0.011 0.000 0.194 206 D C 2.033 178.295 176.300 -0.062 0.000 0.994 206 D CA 1.143 55.112 54.000 -0.051 0.000 0.830 206 D CB -0.297 40.482 40.800 -0.034 0.000 0.959 206 D HN 0.119 nan 8.370 nan 0.000 0.452 207 L N 0.141 121.315 121.223 -0.080 0.000 2.083 207 L HA -0.073 4.260 4.340 -0.011 0.000 0.209 207 L C 1.752 178.557 176.870 -0.109 0.000 1.083 207 L CA 1.544 56.314 54.840 -0.116 0.000 0.752 207 L CB -0.249 41.688 42.059 -0.204 0.000 0.899 207 L HN 0.049 nan 8.230 nan 0.000 0.433 208 L N -0.486 120.676 121.223 -0.101 0.000 2.607 208 L HA 0.128 4.462 4.340 -0.011 0.000 0.228 208 L C 0.669 177.487 176.870 -0.085 0.000 1.123 208 L CA 0.215 55.002 54.840 -0.089 0.000 0.890 208 L CB -0.361 41.643 42.059 -0.091 0.000 1.103 208 L HN 0.461 nan 8.230 nan 0.000 0.468 209 N N 1.326 119.978 118.700 -0.081 0.000 2.740 209 N HA -0.235 4.498 4.740 -0.011 0.000 0.248 209 N C -0.537 174.916 175.510 -0.095 0.000 1.062 209 N CA 0.485 53.489 53.050 -0.077 0.000 0.704 209 N CB -1.243 37.205 38.487 -0.066 0.000 0.968 209 N HN 0.343 nan 8.380 nan 0.000 0.547 210 I N 0.741 121.241 120.570 -0.116 0.000 2.306 210 I HA 0.285 4.449 4.170 -0.011 0.000 0.288 210 I C -1.877 174.150 176.117 -0.149 0.000 1.036 210 I CA -2.045 59.165 61.300 -0.151 0.000 1.221 210 I CB 1.214 39.090 38.000 -0.206 0.000 1.385 210 I HN -0.003 nan 8.210 nan 0.000 0.472 211 P HA -0.047 nan 4.420 nan 0.000 0.258 211 P C 0.891 178.101 177.300 -0.150 0.000 1.187 211 P CA 0.190 63.218 63.100 -0.120 0.000 0.767 211 P CB 0.493 32.128 31.700 -0.107 0.000 0.770 212 S N 1.588 117.207 115.700 -0.135 0.000 2.571 212 S HA -0.151 4.312 4.470 -0.011 0.000 0.245 212 S C 1.638 176.149 174.600 -0.148 0.000 0.976 212 S CA 1.115 59.213 58.200 -0.170 0.000 0.954 212 S CB -0.970 62.168 63.200 -0.103 0.000 0.756 212 S HN 0.472 nan 8.310 nan 0.000 0.535 213 S N 1.417 117.050 115.700 -0.112 0.000 2.489 213 S HA 0.113 4.576 4.470 -0.011 0.000 0.228 213 S C 1.714 176.248 174.600 -0.109 0.000 0.995 213 S CA 0.488 58.637 58.200 -0.084 0.000 0.934 213 S CB -0.674 62.483 63.200 -0.070 0.000 0.771 213 S HN 0.588 nan 8.310 nan 0.000 0.522 214 M N 1.007 120.515 119.600 -0.152 0.000 2.492 214 M HA 0.238 4.711 4.480 -0.011 0.000 0.262 214 M C 0.097 176.347 176.300 -0.083 0.000 1.090 214 M CA 0.492 55.692 55.300 -0.167 0.000 1.110 214 M CB -0.424 32.074 32.600 -0.170 0.000 1.407 214 M HN 0.267 nan 8.290 nan 0.000 0.470 215 L N 2.808 123.931 121.223 -0.167 0.000 2.380 215 L HA 0.243 4.576 4.340 -0.011 0.000 0.273 215 L C -1.947 174.921 176.870 -0.004 0.000 1.138 215 L CA -1.795 52.890 54.840 -0.259 0.000 0.832 215 L CB -0.168 41.352 42.059 -0.898 0.000 1.124 215 L HN -0.090 nan 8.230 nan 0.000 0.454 216 P HA 0.151 nan 4.420 nan 0.000 0.280 216 P C -0.984 176.411 177.300 0.159 0.000 1.272 216 P CA -0.695 62.226 63.100 -0.299 0.000 0.819 216 P CB 0.994 32.179 31.700 -0.857 0.000 1.122 217 E N -0.065 120.171 120.200 0.061 0.000 2.338 217 E HA 0.253 4.596 4.350 -0.011 0.000 0.272 217 E C -0.844 175.772 176.600 0.027 0.000 1.029 217 E CA -0.607 55.865 56.400 0.120 0.000 0.872 217 E CB 0.606 30.354 29.700 0.079 0.000 1.015 217 E HN 0.091 nan 8.360 nan 0.000 0.417 218 V N 5.830 125.721 119.914 -0.039 0.000 2.333 218 V HA 0.270 4.383 4.120 -0.011 0.000 0.274 218 V C 0.128 176.015 176.094 -0.344 0.000 1.028 218 V CA -0.338 61.797 62.300 -0.275 0.000 0.851 218 V CB 0.908 32.433 31.823 -0.497 0.000 1.000 218 V HN 0.660 nan 8.190 nan 0.000 0.456 219 K N 2.153 122.332 120.400 -0.368 0.000 2.312 219 K HA 0.648 4.961 4.320 -0.011 0.000 0.236 219 K C 0.373 176.610 176.600 -0.604 0.000 1.079 219 K CA -0.641 55.429 56.287 -0.361 0.000 0.900 219 K CB 1.636 34.123 32.500 -0.021 0.000 1.297 219 K HN 0.673 nan 8.250 nan 0.000 0.498 220 S N -0.341 115.159 115.700 -0.333 0.000 2.617 220 S HA 0.088 4.551 4.470 -0.011 0.000 0.259 220 S C 0.564 175.189 174.600 0.042 0.000 1.301 220 S CA -0.401 57.721 58.200 -0.129 0.000 0.984 220 S CB 0.342 63.577 63.200 0.058 0.000 0.954 220 S HN 0.538 nan 8.310 nan 0.000 0.572 221 N N 0.161 118.925 118.700 0.107 0.000 2.398 221 N HA 0.067 4.800 4.740 -0.011 0.000 0.188 221 N C -0.314 175.232 175.510 0.059 0.000 1.122 221 N CA 0.286 53.388 53.050 0.087 0.000 0.866 221 N CB 0.465 38.974 38.487 0.037 0.000 0.970 221 N HN 0.544 nan 8.380 nan 0.000 0.462 222 S N 0.818 116.535 115.700 0.028 0.000 2.423 222 S HA 0.188 4.651 4.470 -0.011 0.000 0.213 222 S C -1.413 173.109 174.600 -0.130 0.000 1.131 222 S CA -0.660 57.519 58.200 -0.037 0.000 1.155 222 S CB 0.081 63.264 63.200 -0.028 0.000 1.202 222 S HN 0.378 nan 8.310 nan 0.000 0.441 223 E N 0.903 120.900 120.200 -0.338 0.000 2.392 223 E HA 0.310 4.653 4.350 -0.011 0.000 0.281 223 E C -1.617 174.554 176.600 -0.715 0.000 1.088 223 E CA -1.170 54.981 56.400 -0.414 0.000 0.850 223 E CB 0.567 30.061 29.700 -0.343 0.000 1.267 223 E HN 0.158 nan 8.360 nan 0.000 0.438 224 V N 3.131 122.775 119.914 -0.449 0.000 2.421 224 V HA -0.001 4.112 4.120 -0.011 0.000 0.271 224 V C 0.050 175.892 176.094 -0.420 0.000 1.031 224 V CA 0.308 62.366 62.300 -0.403 0.000 1.032 224 V CB -0.961 30.726 31.823 -0.227 0.000 1.009 224 V HN 0.638 nan 8.190 nan 0.000 0.477 225 Y N 3.558 123.801 120.300 -0.097 0.000 2.420 225 Y HA 0.428 4.971 4.550 -0.011 0.000 0.292 225 Y C 1.531 177.404 175.900 -0.046 0.000 1.119 225 Y CA 0.785 58.846 58.100 -0.064 0.000 1.229 225 Y CB 0.221 38.642 38.460 -0.065 0.000 1.026 225 Y HN 0.764 nan 8.280 nan 0.000 0.554 226 G N -1.779 107.038 108.800 0.028 0.000 2.323 226 G HA2 0.313 4.266 3.960 -0.011 0.000 0.291 226 G HA3 0.313 4.266 3.960 -0.011 0.000 0.291 226 G C -2.150 172.681 174.900 -0.115 0.000 1.278 226 G CA -1.037 44.093 45.100 0.051 0.000 0.860 226 G HN 0.050 nan 8.290 nan 0.000 0.504 227 H N -0.354 118.703 119.070 -0.021 0.000 2.679 227 H HA 0.663 5.220 4.556 0.001 0.000 0.367 227 H C 0.579 175.872 175.328 -0.059 0.000 1.162 227 H CA 0.227 56.246 56.048 -0.048 0.000 1.181 227 H CB 1.695 31.434 29.762 -0.038 0.000 1.693 227 H HN 0.723 nan 8.280 nan 0.000 0.538 228 T N -0.820 113.733 114.554 -0.002 0.000 2.940 228 T HA 0.066 4.409 4.350 -0.011 0.000 0.309 228 T C 1.230 175.978 174.700 0.081 0.000 1.056 228 T CA -0.511 61.579 62.100 -0.017 0.000 1.137 228 T CB 1.124 69.895 68.868 -0.161 0.000 0.976 228 T HN 0.596 nan 8.240 nan 0.000 0.547 229 R N 1.275 121.854 120.500 0.133 0.000 2.087 229 R HA 0.201 4.535 4.340 -0.011 0.000 0.216 229 R C 0.691 177.081 176.300 0.151 0.000 1.114 229 R CA 0.547 56.721 56.100 0.124 0.000 1.002 229 R CB 0.115 30.488 30.300 0.121 0.000 0.903 229 R HN 0.798 nan 8.270 nan 0.000 0.445 230 S N -3.273 112.604 115.700 0.296 0.000 4.335 230 S HA 0.153 4.616 4.470 -0.011 0.000 0.258 230 S C -1.223 173.668 174.600 0.486 0.000 0.994 230 S CA -0.122 58.219 58.200 0.235 0.000 1.232 230 S CB -0.117 63.052 63.200 -0.052 0.000 1.887 230 S HN 0.329 nan 8.310 nan 0.000 0.421 231 Y N 0.936 121.345 120.300 0.182 0.000 4.936 231 Y HA -0.202 4.340 4.550 -0.012 0.000 0.266 231 Y C 0.795 176.753 175.900 0.097 0.000 0.909 231 Y CA 1.209 59.417 58.100 0.181 0.000 1.828 231 Y CB -1.311 37.343 38.460 0.323 0.000 1.283 231 Y HN 0.703 nan 8.280 nan 0.000 0.511 232 E N -3.674 116.639 120.200 0.188 0.000 2.448 232 E HA -0.030 4.314 4.350 -0.011 0.000 0.267 232 E C -0.012 176.543 176.600 -0.075 0.000 0.472 232 E CA 0.222 56.667 56.400 0.075 0.000 1.180 232 E CB -1.255 28.426 29.700 -0.031 0.000 3.942 232 E HN 0.136 nan 8.360 nan 0.000 0.504 233 F N 2.881 122.876 119.950 0.076 0.000 2.727 233 F HA 0.129 4.648 4.527 -0.012 0.000 0.349 233 F C 0.437 176.152 175.800 -0.142 0.000 1.172 233 F CA -0.002 57.953 58.000 -0.075 0.000 1.355 233 F CB -0.783 38.251 39.000 0.057 0.000 1.546 233 F HN 0.067 nan 8.300 nan 0.000 0.596 234 Y N -1.142 119.128 120.300 -0.050 0.000 2.712 234 Y HA 0.405 4.947 4.550 -0.014 0.000 0.333 234 Y C 1.111 176.977 175.900 -0.057 0.000 1.225 234 Y CA -0.712 57.352 58.100 -0.059 0.000 1.499 234 Y CB 0.073 38.464 38.460 -0.114 0.000 1.288 234 Y HN 0.397 nan 8.280 nan 0.000 0.575 235 G N 1.372 110.243 108.800 0.119 0.000 2.194 235 G HA2 -0.064 3.889 3.960 -0.011 0.000 0.236 235 G HA3 -0.064 3.889 3.960 -0.011 0.000 0.236 235 G C -0.020 174.901 174.900 0.034 0.000 0.987 235 G CA 0.246 45.385 45.100 0.064 0.000 0.635 235 G HN 1.842 nan 8.290 nan 0.000 0.520 236 S N -1.441 114.287 115.700 0.046 0.000 2.627 236 S HA 0.573 5.037 4.470 -0.011 0.000 0.268 236 S C -1.433 173.211 174.600 0.074 0.000 1.130 236 S CA -0.408 57.823 58.200 0.053 0.000 0.819 236 S CB 1.503 64.731 63.200 0.048 0.000 1.100 236 S HN 0.368 nan 8.310 nan 0.000 0.465 237 E N 1.243 121.481 120.200 0.064 0.000 2.173 237 E HA 0.482 4.825 4.350 -0.011 0.000 0.249 237 E C -0.805 175.863 176.600 0.113 0.000 0.923 237 E CA -0.665 55.782 56.400 0.079 0.000 0.754 237 E CB 1.506 31.234 29.700 0.048 0.000 1.177 237 E HN 0.471 nan 8.360 nan 0.000 0.430 238 V N 4.032 123.945 119.914 -0.002 0.000 2.686 238 V HA 0.170 4.284 4.120 -0.011 0.000 0.295 238 V C -2.089 173.912 176.094 -0.155 0.000 1.055 238 V CA -1.773 60.477 62.300 -0.082 0.000 1.050 238 V CB 0.672 32.345 31.823 -0.250 0.000 0.984 238 V HN 0.492 nan 8.190 nan 0.000 0.482 239 P HA 0.299 nan 4.420 nan 0.000 0.280 239 P C -0.735 176.399 177.300 -0.277 0.000 1.244 239 P CA -0.302 62.538 63.100 -0.435 0.000 0.784 239 P CB 0.483 31.965 31.700 -0.362 0.000 0.913 240 I N 2.884 123.311 120.570 -0.238 0.000 2.291 240 I HA 0.274 4.437 4.170 -0.011 0.000 0.290 240 I C 0.928 177.058 176.117 0.021 0.000 1.050 240 I CA -0.056 61.203 61.300 -0.069 0.000 1.245 240 I CB 0.314 38.315 38.000 0.000 0.000 1.405 240 I HN 0.428 nan 8.210 nan 0.000 0.478 241 A N 4.829 127.655 122.820 0.009 0.000 2.545 241 A HA 0.633 4.946 4.320 -0.011 0.000 0.263 241 A C 0.807 178.440 177.584 0.081 0.000 1.202 241 A CA -0.064 51.942 52.037 -0.051 0.000 0.959 241 A CB 0.436 19.376 19.000 -0.100 0.000 1.124 241 A HN 0.706 nan 8.150 nan 0.000 0.543 242 G N -0.204 108.742 108.800 0.244 0.000 2.731 242 G HA2 0.592 4.545 3.960 -0.011 0.000 0.298 242 G HA3 0.592 4.545 3.960 -0.011 0.000 0.298 242 G C -1.086 173.911 174.900 0.162 0.000 1.424 242 G CA -0.397 44.829 45.100 0.210 0.000 1.029 242 G HN 0.064 nan 8.290 nan 0.000 0.518 243 M N 0.533 120.188 119.600 0.092 0.000 2.470 243 M HA 0.734 5.208 4.480 -0.011 0.000 0.285 243 M C -0.668 175.603 176.300 -0.049 0.000 1.213 243 M CA -0.672 54.593 55.300 -0.057 0.000 0.901 243 M CB 2.754 35.184 32.600 -0.283 0.000 1.718 243 M HN 1.132 nan 8.290 nan 0.000 0.469 244 A N 0.947 123.738 122.820 -0.049 0.000 2.571 244 A HA 0.658 4.972 4.320 -0.011 0.000 0.296 244 A C -0.683 176.889 177.584 -0.019 0.000 1.005 244 A CA -0.389 51.629 52.037 -0.032 0.000 0.682 244 A CB 0.516 19.497 19.000 -0.031 0.000 1.292 244 A HN 0.997 nan 8.150 nan 0.000 0.420 245 G N 0.524 109.314 108.800 -0.017 0.000 2.432 245 G HA2 0.377 4.330 3.960 -0.011 0.000 0.239 245 G HA3 0.377 4.330 3.960 -0.011 0.000 0.239 245 G C 0.584 175.470 174.900 -0.024 0.000 1.291 245 G CA 0.616 45.700 45.100 -0.027 0.000 0.863 245 G HN 1.094 nan 8.290 nan 0.000 0.560 246 D N 1.413 121.793 120.400 -0.033 0.000 2.133 246 D HA -0.247 4.386 4.640 -0.011 0.000 0.192 246 D C 1.885 178.171 176.300 -0.023 0.000 1.001 246 D CA 1.539 55.529 54.000 -0.017 0.000 0.844 246 D CB -0.197 40.596 40.800 -0.011 0.000 0.944 246 D HN 0.350 nan 8.370 nan 0.000 0.447 247 Q N 0.004 119.752 119.800 -0.086 0.000 2.096 247 Q HA -0.152 4.181 4.340 -0.011 0.000 0.204 247 Q C 2.340 178.356 176.000 0.027 0.000 0.982 247 Q CA 1.572 57.342 55.803 -0.056 0.000 0.850 247 Q CB -0.498 28.147 28.738 -0.154 0.000 0.901 247 Q HN 0.520 nan 8.270 nan 0.000 0.422 248 Q N 0.003 119.827 119.800 0.039 0.000 2.123 248 Q HA 0.058 4.391 4.340 -0.011 0.000 0.199 248 Q C 1.915 177.991 176.000 0.127 0.000 0.966 248 Q CA 1.374 57.245 55.803 0.114 0.000 0.845 248 Q CB -0.271 28.539 28.738 0.120 0.000 0.907 248 Q HN 0.418 nan 8.270 nan 0.000 0.439 249 A N 0.299 123.162 122.820 0.072 0.000 2.067 249 A HA 0.028 4.341 4.320 -0.011 0.000 0.219 249 A C 2.121 179.771 177.584 0.110 0.000 1.158 249 A CA 1.362 53.446 52.037 0.077 0.000 0.661 249 A CB -0.565 18.459 19.000 0.040 0.000 0.801 249 A HN 0.353 nan 8.150 nan 0.000 0.452 250 A N -0.547 122.320 122.820 0.079 0.000 1.970 250 A HA 0.136 4.450 4.320 -0.011 0.000 0.216 250 A C 2.036 179.656 177.584 0.060 0.000 1.170 250 A CA 1.298 53.371 52.037 0.059 0.000 0.645 250 A CB -0.459 18.571 19.000 0.050 0.000 0.816 250 A HN 0.628 nan 8.150 nan 0.000 0.447 251 L N -1.769 119.513 121.223 0.098 0.000 2.046 251 L HA -0.047 4.287 4.340 -0.011 0.000 0.208 251 L C 2.142 179.049 176.870 0.061 0.000 1.077 251 L CA 1.968 56.865 54.840 0.095 0.000 0.747 251 L CB -0.566 41.600 42.059 0.180 0.000 0.896 251 L HN 0.362 nan 8.230 nan 0.000 0.432 252 F N 0.512 120.432 119.950 -0.049 0.000 2.102 252 F HA -0.019 4.501 4.527 -0.011 0.000 0.298 252 F C 2.274 178.041 175.800 -0.055 0.000 1.105 252 F CA 1.693 59.644 58.000 -0.082 0.000 1.239 252 F CB -0.920 38.018 39.000 -0.103 0.000 0.991 252 F HN 0.141 nan 8.300 nan 0.000 0.474 253 G N -1.016 107.831 108.800 0.078 0.000 2.535 253 G HA2 -0.181 3.772 3.960 -0.011 0.000 0.218 253 G HA3 -0.181 3.772 3.960 -0.011 0.000 0.218 253 G C 1.410 176.241 174.900 -0.115 0.000 1.122 253 G CA 0.337 45.402 45.100 -0.059 0.000 0.769 253 G HN 0.330 nan 8.290 nan 0.000 0.549 254 Q N -0.845 118.855 119.800 -0.167 0.000 2.360 254 Q HA 0.254 4.588 4.340 -0.011 0.000 0.202 254 Q C 1.157 176.931 176.000 -0.376 0.000 0.915 254 Q CA -0.151 55.538 55.803 -0.190 0.000 0.943 254 Q CB 0.083 28.748 28.738 -0.121 0.000 1.064 254 Q HN 0.574 nan 8.270 nan 0.000 0.511 255 M N -0.607 118.576 119.600 -0.694 0.000 2.653 255 M HA -0.235 4.238 4.480 -0.011 0.000 0.203 255 M C -0.093 175.458 176.300 -1.249 0.000 0.502 255 M CA 0.572 54.975 55.300 -1.495 0.000 0.601 255 M CB -1.394 30.669 32.600 -0.895 0.000 2.228 255 M HN 0.119 nan 8.290 nan 0.000 0.711 256 A N -0.216 122.164 122.820 -0.733 0.000 3.091 256 A HA 0.469 4.782 4.320 -0.011 0.000 0.264 256 A C 0.511 178.017 177.584 -0.131 0.000 1.673 256 A CA -0.314 51.539 52.037 -0.307 0.000 1.362 256 A CB -0.693 18.247 19.000 -0.101 0.000 1.137 256 A HN 0.486 nan 8.150 nan 0.000 0.617 257 F N 0.403 120.320 119.950 -0.055 0.000 2.512 257 F HA 0.099 4.619 4.527 -0.011 0.000 0.296 257 F C 1.151 176.946 175.800 -0.008 0.000 1.110 257 F CA 0.177 58.154 58.000 -0.038 0.000 1.446 257 F CB -0.077 38.829 39.000 -0.156 0.000 1.092 257 F HN 0.420 nan 8.300 nan 0.000 0.554 258 E N 0.744 121.045 120.200 0.169 0.000 2.202 258 E HA 0.193 4.536 4.350 -0.011 0.000 0.272 258 E C -0.343 176.326 176.600 0.115 0.000 0.951 258 E CA -1.072 55.408 56.400 0.133 0.000 0.813 258 E CB 1.791 31.549 29.700 0.097 0.000 1.151 258 E HN -0.057 nan 8.360 nan 0.000 0.398 259 K N 0.483 120.958 120.400 0.124 0.000 2.530 259 K HA -0.067 4.246 4.320 -0.011 0.000 0.280 259 K C 0.828 177.473 176.600 0.074 0.000 1.004 259 K CA 1.432 57.783 56.287 0.107 0.000 1.071 259 K CB -0.126 32.434 32.500 0.100 0.000 0.876 259 K HN 0.771 nan 8.250 nan 0.000 0.487 260 G N 3.434 112.275 108.800 0.068 0.000 2.284 260 G HA2 -0.293 3.660 3.960 -0.011 0.000 0.230 260 G HA3 -0.293 3.660 3.960 -0.011 0.000 0.230 260 G C 0.151 175.073 174.900 0.038 0.000 1.021 260 G CA 0.172 45.301 45.100 0.048 0.000 0.619 260 G HN 0.588 nan 8.290 nan 0.000 0.510 261 M N 1.096 120.718 119.600 0.037 0.000 2.246 261 M HA 0.537 5.010 4.480 -0.011 0.000 0.350 261 M C 0.251 176.564 176.300 0.021 0.000 1.406 261 M CA 0.599 55.906 55.300 0.012 0.000 1.089 261 M CB 0.955 33.547 32.600 -0.014 0.000 1.782 261 M HN 0.365 nan 8.290 nan 0.000 0.457 262 I N 4.033 124.610 120.570 0.011 0.000 2.647 262 I HA 0.598 4.761 4.170 -0.011 0.000 0.295 262 I C -1.065 175.058 176.117 0.009 0.000 1.078 262 I CA -0.708 60.605 61.300 0.020 0.000 1.048 262 I CB 1.768 39.782 38.000 0.023 0.000 1.239 262 I HN 0.701 nan 8.210 nan 0.000 0.421 263 K N 4.663 125.071 120.400 0.014 0.000 2.283 263 K HA 0.644 4.957 4.320 -0.011 0.000 0.257 263 K C -1.476 175.122 176.600 -0.004 0.000 1.066 263 K CA -0.779 55.514 56.287 0.009 0.000 0.891 263 K CB 1.000 33.503 32.500 0.006 0.000 1.438 263 K HN 0.426 nan 8.250 nan 0.000 0.464 264 N N -0.999 117.685 118.700 -0.027 0.000 2.406 264 N HA 0.403 5.137 4.740 -0.011 0.000 0.283 264 N C -1.888 173.510 175.510 -0.187 0.000 1.074 264 N CA -0.370 52.596 53.050 -0.140 0.000 0.916 264 N CB 2.389 40.739 38.487 -0.228 0.000 1.639 264 N HN 0.693 nan 8.380 nan 0.000 0.485 265 T N 3.082 117.519 114.554 -0.196 0.000 2.779 265 T HA 0.342 4.685 4.350 -0.011 0.000 0.280 265 T C -0.781 173.791 174.700 -0.213 0.000 0.987 265 T CA -0.133 61.913 62.100 -0.090 0.000 0.966 265 T CB 0.231 69.137 68.868 0.064 0.000 0.933 265 T HN 0.289 nan 8.240 nan 0.000 0.442 266 Y N 2.386 122.726 120.300 0.066 0.000 2.676 266 Y HA 0.555 5.098 4.550 -0.011 0.000 0.338 266 Y C 1.020 176.971 175.900 0.084 0.000 1.057 266 Y CA -0.410 57.718 58.100 0.047 0.000 1.314 266 Y CB 0.558 39.025 38.460 0.012 0.000 1.164 266 Y HN 0.897 nan 8.280 nan 0.000 0.509 267 G N 0.179 109.106 108.800 0.211 0.000 3.264 267 G HA2 0.108 4.062 3.960 -0.011 0.000 0.168 267 G HA3 0.108 4.062 3.960 -0.011 0.000 0.168 267 G C 0.834 175.879 174.900 0.242 0.000 1.145 267 G CA -0.294 44.942 45.100 0.227 0.000 0.855 267 G HN 0.271 nan 8.290 nan 0.000 0.629 268 T N 0.276 115.014 114.554 0.308 0.000 2.699 268 T HA 0.072 4.415 4.350 -0.011 0.000 0.268 268 T C 1.195 176.107 174.700 0.354 0.000 1.036 268 T CA 1.795 64.107 62.100 0.354 0.000 1.147 268 T CB -0.462 68.703 68.868 0.496 0.000 0.862 268 T HN 0.727 nan 8.240 nan 0.000 0.446 269 G N -0.647 108.375 108.800 0.370 0.000 3.013 269 G HA2 0.693 4.646 3.960 -0.011 0.000 0.278 269 G HA3 0.693 4.646 3.960 -0.011 0.000 0.278 269 G C -1.641 173.119 174.900 -0.233 0.000 1.353 269 G CA -0.334 44.806 45.100 0.066 0.000 1.043 269 G HN 0.429 nan 8.290 nan 0.000 0.523 270 A N -0.700 121.688 122.820 -0.720 0.000 2.356 270 A HA 0.815 5.128 4.320 -0.011 0.000 0.310 270 A C -1.701 175.285 177.584 -0.997 0.000 1.075 270 A CA -0.555 51.108 52.037 -0.622 0.000 0.746 270 A CB 0.873 19.608 19.000 -0.441 0.000 1.221 270 A HN 0.527 nan 8.150 nan 0.000 0.443 271 F N 3.065 122.893 119.950 -0.204 0.000 2.536 271 F HA 0.438 4.958 4.527 -0.010 0.000 0.322 271 F C -0.105 175.617 175.800 -0.130 0.000 1.144 271 F CA -0.740 57.177 58.000 -0.138 0.000 0.924 271 F CB 1.711 40.663 39.000 -0.079 0.000 1.181 271 F HN 0.309 nan 8.300 nan 0.000 0.438 272 I N 4.634 125.221 120.570 0.028 0.000 2.325 272 I HA 0.392 4.556 4.170 -0.011 0.000 0.291 272 I C -0.308 175.858 176.117 0.081 0.000 1.019 272 I CA -0.606 60.701 61.300 0.011 0.000 1.302 272 I CB 1.024 39.014 38.000 -0.016 0.000 1.401 272 I HN 0.231 nan 8.210 nan 0.000 0.485 273 V N 7.532 127.491 119.914 0.075 0.000 2.525 273 V HA 0.447 4.561 4.120 -0.011 0.000 0.299 273 V C -0.134 176.011 176.094 0.085 0.000 1.034 273 V CA -0.601 61.757 62.300 0.098 0.000 0.863 273 V CB 2.294 34.182 31.823 0.109 0.000 0.999 273 V HN 0.749 nan 8.190 nan 0.000 0.423 274 M N 4.562 124.218 119.600 0.093 0.000 2.311 274 M HA 0.523 4.997 4.480 -0.011 0.000 0.325 274 M C -0.382 175.982 176.300 0.106 0.000 1.061 274 M CA -0.450 54.901 55.300 0.085 0.000 0.957 274 M CB 1.371 34.014 32.600 0.071 0.000 1.646 274 M HN 0.715 nan 8.290 nan 0.000 0.434 275 N N 2.540 121.308 118.700 0.113 0.000 2.475 275 N HA 0.069 4.802 4.740 -0.011 0.000 0.267 275 N C -0.014 175.571 175.510 0.125 0.000 1.169 275 N CA 0.543 53.676 53.050 0.140 0.000 0.947 275 N CB 1.034 39.618 38.487 0.162 0.000 1.061 275 N HN 0.795 nan 8.380 nan 0.000 0.466 276 T N 0.695 115.332 114.554 0.137 0.000 3.228 276 T HA 0.379 4.722 4.350 -0.011 0.000 0.278 276 T C 0.844 175.625 174.700 0.135 0.000 1.014 276 T CA 0.222 62.394 62.100 0.120 0.000 0.904 276 T CB -0.585 68.346 68.868 0.105 0.000 1.110 276 T HN 0.685 nan 8.240 nan 0.000 0.541 277 G N 2.040 110.950 108.800 0.184 0.000 2.740 277 G HA2 -0.261 3.692 3.960 -0.011 0.000 0.250 277 G HA3 -0.261 3.692 3.960 -0.011 0.000 0.250 277 G C 0.365 175.357 174.900 0.152 0.000 1.358 277 G CA 0.063 45.294 45.100 0.219 0.000 0.897 277 G HN 0.435 nan 8.290 nan 0.000 0.567 278 E N 0.756 120.977 120.200 0.036 0.000 2.455 278 E HA -0.023 4.321 4.350 -0.011 0.000 0.202 278 E C 0.254 176.873 176.600 0.031 0.000 1.045 278 E CA 1.228 57.603 56.400 -0.042 0.000 0.872 278 E CB -0.027 29.584 29.700 -0.150 0.000 0.792 278 E HN 0.480 nan 8.360 nan 0.000 0.542 279 E N 1.178 121.376 120.200 -0.003 0.000 2.109 279 E HA 0.087 4.431 4.350 -0.011 0.000 0.278 279 E C -2.140 174.332 176.600 -0.213 0.000 0.954 279 E CA -2.547 53.788 56.400 -0.109 0.000 0.779 279 E CB 0.734 30.398 29.700 -0.061 0.000 1.093 279 E HN -0.074 nan 8.360 nan 0.000 0.401 280 P HA -0.122 nan 4.420 nan 0.000 0.272 280 P C -0.559 176.610 177.300 -0.217 0.000 1.542 280 P CA -0.090 62.608 63.100 -0.671 0.000 0.846 280 P CB -0.093 31.044 31.700 -0.937 0.000 1.782 281 Q N 0.377 120.116 119.800 -0.102 0.000 3.141 281 Q HA -0.190 4.144 4.340 -0.011 0.000 0.038 281 Q C -1.268 174.723 176.000 -0.015 0.000 1.659 281 Q CA 0.733 56.521 55.803 -0.025 0.000 0.282 281 Q CB -0.833 27.919 28.738 0.023 0.000 0.586 281 Q HN 0.209 nan 8.270 nan 0.000 0.323 282 L N 4.351 125.566 121.223 -0.013 0.000 2.278 282 L HA 0.606 4.939 4.340 -0.011 0.000 0.287 282 L C 0.252 177.133 176.870 0.018 0.000 1.072 282 L CA 0.959 55.796 54.840 -0.005 0.000 0.819 282 L CB 1.051 43.099 42.059 -0.018 0.000 1.176 282 L HN 0.781 nan 8.230 nan 0.000 0.435 283 S N 3.004 118.727 115.700 0.038 0.000 2.777 283 S HA -0.029 4.434 4.470 -0.011 0.000 0.851 283 S C -0.672 173.964 174.600 0.061 0.000 0.780 283 S CA 0.020 58.248 58.200 0.046 0.000 1.556 283 S CB -0.488 62.729 63.200 0.029 0.000 1.114 283 S HN 1.001 nan 8.310 nan 0.000 0.404 284 D N 2.247 122.692 120.400 0.075 0.000 2.996 284 D HA 0.192 4.826 4.640 -0.011 0.000 0.343 284 D C -0.314 176.014 176.300 0.047 0.000 1.574 284 D CA -0.443 53.607 54.000 0.084 0.000 0.773 284 D CB -0.655 40.226 40.800 0.135 0.000 1.241 284 D HN 0.437 nan 8.370 nan 0.000 0.469 285 N N 1.271 119.983 118.700 0.019 0.000 2.454 285 N HA 0.148 4.882 4.740 -0.011 0.000 0.260 285 N C 0.145 175.676 175.510 0.035 0.000 1.218 285 N CA 0.865 53.909 53.050 -0.011 0.000 0.904 285 N CB 0.388 38.871 38.487 -0.006 0.000 1.065 285 N HN 0.093 nan 8.380 nan 0.000 0.462 286 D N -0.085 120.342 120.400 0.046 0.000 2.911 286 D HA -0.196 4.438 4.640 -0.011 0.000 0.199 286 D C -0.565 175.932 176.300 0.328 0.000 1.041 286 D CA 1.129 55.238 54.000 0.182 0.000 1.013 286 D CB -1.221 39.651 40.800 0.119 0.000 1.093 286 D HN 0.372 nan 8.370 nan 0.000 0.431 287 L N -0.719 120.637 121.223 0.222 0.000 2.211 287 L HA 0.642 4.976 4.340 -0.011 0.000 0.259 287 L C 0.173 177.195 176.870 0.253 0.000 1.031 287 L CA -1.185 53.833 54.840 0.298 0.000 0.877 287 L CB 1.164 43.338 42.059 0.193 0.000 1.457 287 L HN -0.200 nan 8.230 nan 0.000 0.466 288 L N -0.105 121.293 121.223 0.292 0.000 2.346 288 L HA 0.490 4.824 4.340 -0.011 0.000 0.276 288 L C -0.678 176.302 176.870 0.184 0.000 1.006 288 L CA -0.384 54.602 54.840 0.244 0.000 0.817 288 L CB 2.041 44.315 42.059 0.358 0.000 1.272 288 L HN 0.488 nan 8.230 nan 0.000 0.421 289 T N 1.188 115.827 114.554 0.141 0.000 2.756 289 T HA 0.448 4.791 4.350 -0.011 0.000 0.290 289 T C -0.110 174.640 174.700 0.083 0.000 0.985 289 T CA -0.164 62.002 62.100 0.109 0.000 0.955 289 T CB 1.371 70.282 68.868 0.072 0.000 0.930 289 T HN 0.669 nan 8.240 nan 0.000 0.451 290 T N 2.586 117.207 114.554 0.112 0.000 2.804 290 T HA 0.691 5.034 4.350 -0.011 0.000 0.290 290 T C -0.845 173.905 174.700 0.083 0.000 1.099 290 T CA -0.763 61.385 62.100 0.079 0.000 1.011 290 T CB 0.833 69.740 68.868 0.066 0.000 1.291 290 T HN 0.430 nan 8.240 nan 0.000 0.523 291 I N 2.112 122.664 120.570 -0.031 0.000 2.365 291 I HA 0.353 4.516 4.170 -0.011 0.000 0.291 291 I C 1.599 177.653 176.117 -0.105 0.000 1.004 291 I CA -0.316 60.850 61.300 -0.223 0.000 1.311 291 I CB 1.540 39.366 38.000 -0.290 0.000 1.401 291 I HN 0.916 nan 8.210 nan 0.000 0.491 292 G N 6.107 114.822 108.800 -0.141 0.000 2.417 292 G HA2 0.010 3.963 3.960 -0.011 0.000 0.212 292 G HA3 0.010 3.963 3.960 -0.011 0.000 0.212 292 G C -0.189 174.810 174.900 0.167 0.000 1.187 292 G CA 0.726 45.846 45.100 0.032 0.000 0.804 292 G HN 0.697 nan 8.290 nan 0.000 0.534 293 Y N -3.675 116.641 120.300 0.028 0.000 2.661 293 Y HA 0.541 5.084 4.550 -0.011 0.000 0.339 293 Y C -0.533 175.428 175.900 0.101 0.000 1.186 293 Y CA -1.488 56.636 58.100 0.040 0.000 1.137 293 Y CB 0.455 38.908 38.460 -0.012 0.000 1.354 293 Y HN 0.291 nan 8.280 nan 0.000 0.469 294 G N 2.429 111.416 108.800 0.312 0.000 2.502 294 G HA2 0.660 4.613 3.960 -0.011 0.000 0.311 294 G HA3 0.660 4.613 3.960 -0.011 0.000 0.311 294 G C -1.699 173.406 174.900 0.341 0.000 1.270 294 G CA -0.779 44.492 45.100 0.286 0.000 0.948 294 G HN 0.923 nan 8.290 nan 0.000 0.487 295 I N 1.290 122.081 120.570 0.369 0.000 3.095 295 I HA 0.355 4.519 4.170 -0.011 0.000 0.310 295 I C -0.407 175.856 176.117 0.243 0.000 1.196 295 I CA -1.057 60.406 61.300 0.273 0.000 0.985 295 I CB 2.116 40.278 38.000 0.270 0.000 1.250 295 I HN 0.529 nan 8.210 nan 0.000 0.446 296 N N 3.984 122.776 118.700 0.152 0.000 2.701 296 N HA -0.219 4.514 4.740 -0.011 0.000 0.250 296 N C 0.763 176.337 175.510 0.106 0.000 1.046 296 N CA 1.321 54.442 53.050 0.118 0.000 0.733 296 N CB -1.412 37.151 38.487 0.127 0.000 0.973 296 N HN 1.134 nan 8.380 nan 0.000 0.541 297 G N -1.519 107.340 108.800 0.098 0.000 2.168 297 G HA2 -0.365 3.588 3.960 -0.011 0.000 0.263 297 G HA3 -0.365 3.588 3.960 -0.011 0.000 0.263 297 G C 0.063 174.983 174.900 0.033 0.000 0.977 297 G CA 1.182 46.323 45.100 0.068 0.000 0.659 297 G HN 0.597 nan 8.290 nan 0.000 0.533 298 K N -1.037 119.381 120.400 0.031 0.000 2.350 298 K HA 0.752 5.065 4.320 -0.011 0.000 0.241 298 K C -0.810 175.651 176.600 -0.233 0.000 0.994 298 K CA -1.001 55.205 56.287 -0.134 0.000 0.839 298 K CB 2.934 35.304 32.500 -0.217 0.000 1.244 298 K HN 0.038 nan 8.250 nan 0.000 0.443 299 V N 2.401 122.035 119.914 -0.467 0.000 2.407 299 V HA 0.302 4.416 4.120 -0.011 0.000 0.291 299 V C -1.485 174.162 176.094 -0.746 0.000 1.018 299 V CA -0.823 61.140 62.300 -0.560 0.000 0.842 299 V CB 0.664 32.099 31.823 -0.647 0.000 0.996 299 V HN 0.570 nan 8.190 nan 0.000 0.426 300 Y N 4.278 124.258 120.300 -0.533 0.000 2.328 300 Y HA 0.585 5.128 4.550 -0.012 0.000 0.337 300 Y C 0.005 175.577 175.900 -0.548 0.000 1.008 300 Y CA -0.452 57.357 58.100 -0.485 0.000 1.129 300 Y CB 0.960 39.001 38.460 -0.698 0.000 1.185 300 Y HN 0.525 nan 8.280 nan 0.000 0.476 301 Y N 1.380 121.612 120.300 -0.112 0.000 2.392 301 Y HA 0.729 5.273 4.550 -0.010 0.000 0.323 301 Y C 0.277 176.169 175.900 -0.014 0.000 1.291 301 Y CA -0.769 57.282 58.100 -0.082 0.000 1.345 301 Y CB 1.234 39.641 38.460 -0.088 0.000 1.320 301 Y HN 0.609 nan 8.280 nan 0.000 0.518 302 A N 0.975 123.906 122.820 0.184 0.000 2.587 302 A HA 0.656 4.970 4.320 -0.011 0.000 0.293 302 A C -2.040 175.628 177.584 0.141 0.000 1.087 302 A CA -0.764 51.359 52.037 0.143 0.000 0.692 302 A CB 1.397 20.472 19.000 0.124 0.000 1.291 302 A HN 0.688 nan 8.150 nan 0.000 0.407 303 L N 1.206 122.505 121.223 0.127 0.000 2.296 303 L HA 0.576 4.910 4.340 -0.011 0.000 0.286 303 L C -0.194 176.760 176.870 0.140 0.000 1.023 303 L CA -0.204 54.712 54.840 0.126 0.000 0.812 303 L CB 1.454 43.576 42.059 0.104 0.000 1.223 303 L HN 0.940 nan 8.230 nan 0.000 0.421 304 E N 2.436 122.741 120.200 0.175 0.000 2.248 304 E HA 0.543 4.886 4.350 -0.011 0.000 0.267 304 E C -0.839 175.901 176.600 0.234 0.000 0.877 304 E CA -0.696 55.826 56.400 0.203 0.000 0.759 304 E CB 2.218 32.062 29.700 0.241 0.000 1.182 304 E HN 0.710 nan 8.360 nan 0.000 0.418 305 G N 2.050 110.955 108.800 0.175 0.000 2.533 305 G HA2 0.345 4.298 3.960 -0.011 0.000 0.310 305 G HA3 0.345 4.298 3.960 -0.011 0.000 0.310 305 G C -0.786 174.134 174.900 0.034 0.000 1.266 305 G CA -0.433 44.732 45.100 0.108 0.000 0.967 305 G HN 0.344 nan 8.290 nan 0.000 0.493 306 S N 1.615 117.300 115.700 -0.026 0.000 2.475 306 S HA 0.462 4.925 4.470 -0.011 0.000 0.281 306 S C 0.087 174.189 174.600 -0.830 0.000 1.198 306 S CA -0.315 57.713 58.200 -0.287 0.000 1.063 306 S CB 1.027 64.154 63.200 -0.121 0.000 0.972 306 S HN 0.501 nan 8.310 nan 0.000 0.486 307 I N 4.151 124.163 120.570 -0.931 0.000 2.595 307 I HA 0.204 4.367 4.170 -0.011 0.000 0.275 307 I C -0.013 175.680 176.117 -0.707 0.000 1.092 307 I CA -0.397 60.446 61.300 -0.761 0.000 1.145 307 I CB 0.440 38.152 38.000 -0.480 0.000 1.276 307 I HN 0.524 nan 8.210 nan 0.000 0.497 308 F N 3.415 123.188 119.950 -0.295 0.000 2.063 308 F HA -0.178 4.343 4.527 -0.011 0.000 0.298 308 F C 1.335 177.188 175.800 0.089 0.000 1.109 308 F CA 1.065 59.059 58.000 -0.010 0.000 1.212 308 F CB -0.617 38.395 39.000 0.019 0.000 0.973 308 F HN 0.076 nan 8.300 nan 0.000 0.480 309 V N -0.208 119.788 119.914 0.137 0.000 2.350 309 V HA 0.655 4.768 4.120 -0.011 0.000 0.276 309 V C 0.375 176.464 176.094 -0.008 0.000 1.028 309 V CA 0.222 62.566 62.300 0.073 0.000 0.860 309 V CB 0.552 32.322 31.823 -0.089 0.000 0.990 309 V HN 0.322 nan 8.190 nan 0.000 0.453 310 A N 4.328 127.184 122.820 0.060 0.000 1.791 310 A HA 0.489 4.802 4.320 -0.011 0.000 0.177 310 A C 1.846 179.497 177.584 0.112 0.000 1.851 310 A CA 0.785 52.853 52.037 0.053 0.000 1.130 310 A CB -0.549 18.469 19.000 0.031 0.000 0.958 310 A HN 0.756 nan 8.150 nan 0.000 0.637 311 G N 0.545 109.437 108.800 0.155 0.000 2.464 311 G HA2 0.047 4.000 3.960 -0.011 0.000 0.217 311 G HA3 0.047 4.000 3.960 -0.011 0.000 0.217 311 G C 1.708 176.720 174.900 0.186 0.000 1.138 311 G CA 1.792 46.990 45.100 0.163 0.000 0.793 311 G HN 0.922 nan 8.290 nan 0.000 0.539 312 S N 1.073 116.903 115.700 0.217 0.000 2.423 312 S HA 0.166 4.629 4.470 -0.011 0.000 0.231 312 S C 2.526 177.337 174.600 0.352 0.000 1.014 312 S CA 1.211 59.562 58.200 0.251 0.000 0.965 312 S CB -0.251 63.101 63.200 0.252 0.000 0.785 312 S HN 0.463 nan 8.310 nan 0.000 0.495 313 A N 2.120 125.128 122.820 0.312 0.000 1.930 313 A HA 0.096 4.410 4.320 -0.011 0.000 0.217 313 A C 2.148 179.991 177.584 0.432 0.000 1.175 313 A CA 1.246 53.524 52.037 0.402 0.000 0.627 313 A CB -0.578 18.502 19.000 0.132 0.000 0.815 313 A HN 0.504 nan 8.150 nan 0.000 0.443 314 I N -0.177 120.552 120.570 0.266 0.000 2.353 314 I HA -0.193 3.970 4.170 -0.011 0.000 0.248 314 I C 2.514 178.744 176.117 0.188 0.000 1.119 314 I CA 1.578 62.998 61.300 0.201 0.000 1.417 314 I CB -1.391 36.683 38.000 0.124 0.000 1.078 314 I HN 0.553 nan 8.210 nan 0.000 0.421 315 Q N -0.363 119.557 119.800 0.200 0.000 2.224 315 Q HA -0.249 4.084 4.340 -0.011 0.000 0.203 315 Q C 2.254 178.362 176.000 0.180 0.000 0.970 315 Q CA 1.375 57.269 55.803 0.152 0.000 0.865 315 Q CB -0.196 28.623 28.738 0.136 0.000 0.922 315 Q HN 0.554 nan 8.270 nan 0.000 0.445 316 W N 0.650 121.986 121.300 0.059 0.000 2.388 316 W HA -0.101 4.552 4.660 -0.011 0.000 0.294 316 W C 1.163 177.696 176.519 0.023 0.000 1.212 316 W CA 1.043 58.391 57.345 0.004 0.000 1.271 316 W CB -0.219 29.275 29.460 0.056 0.000 1.126 316 W HN 0.100 nan 8.180 nan 0.000 0.535 317 L N 0.461 121.674 121.223 -0.017 0.000 2.201 317 L HA -0.113 4.220 4.340 -0.011 0.000 0.212 317 L C 2.794 179.543 176.870 -0.202 0.000 1.105 317 L CA 1.431 56.124 54.840 -0.245 0.000 0.775 317 L CB -0.764 41.279 42.059 -0.026 0.000 0.913 317 L HN 0.014 nan 8.230 nan 0.000 0.440 318 R N -0.144 120.301 120.500 -0.091 0.000 2.075 318 R HA -0.079 4.255 4.340 -0.011 0.000 0.220 318 R C 1.479 177.723 176.300 -0.092 0.000 1.118 318 R CA 1.218 57.274 56.100 -0.074 0.000 0.986 318 R CB 0.197 30.485 30.300 -0.020 0.000 0.884 318 R HN 0.250 nan 8.270 nan 0.000 0.439 319 D N -1.134 119.221 120.400 -0.074 0.000 2.277 319 D HA 0.046 4.680 4.640 -0.011 0.000 0.209 319 D C 1.470 177.703 176.300 -0.112 0.000 0.970 319 D CA 1.038 54.997 54.000 -0.069 0.000 0.874 319 D CB 0.233 41.020 40.800 -0.021 0.000 0.982 319 D HN 0.417 nan 8.370 nan 0.000 0.504 320 G N 0.395 109.079 108.800 -0.192 0.000 2.524 320 G HA2 0.005 3.958 3.960 -0.011 0.000 0.210 320 G HA3 0.005 3.958 3.960 -0.011 0.000 0.210 320 G C 1.474 176.148 174.900 -0.377 0.000 1.187 320 G CA -0.079 44.874 45.100 -0.245 0.000 0.825 320 G HN 0.169 nan 8.290 nan 0.000 0.558 321 L N -0.161 120.675 121.223 -0.645 0.000 2.567 321 L HA 0.265 4.598 4.340 -0.011 0.000 0.225 321 L C 0.911 177.576 176.870 -0.341 0.000 1.119 321 L CA -0.148 54.373 54.840 -0.531 0.000 0.871 321 L CB 0.096 41.689 42.059 -0.775 0.000 1.036 321 L HN 0.188 nan 8.230 nan 0.000 0.459 322 R N -0.420 119.912 120.500 -0.279 0.000 3.502 322 R HA -0.266 4.068 4.340 -0.011 0.000 0.266 322 R C 1.231 177.425 176.300 -0.176 0.000 1.077 322 R CA 0.882 56.872 56.100 -0.183 0.000 0.718 322 R CB -1.989 28.227 30.300 -0.140 0.000 1.120 322 R HN 0.448 nan 8.270 nan 0.000 0.457 323 M N 0.693 120.165 119.600 -0.213 0.000 2.388 323 M HA 0.090 4.563 4.480 -0.011 0.000 0.265 323 M C 0.811 177.043 176.300 -0.114 0.000 1.088 323 M CA 1.224 56.415 55.300 -0.182 0.000 1.134 323 M CB 0.561 33.023 32.600 -0.230 0.000 1.384 323 M HN 0.346 nan 8.290 nan 0.000 0.447 324 I N -2.700 117.811 120.570 -0.098 0.000 2.545 324 I HA 0.419 4.582 4.170 -0.011 0.000 0.292 324 I C 0.373 176.459 176.117 -0.053 0.000 1.040 324 I CA -0.763 60.501 61.300 -0.059 0.000 1.068 324 I CB 1.823 39.801 38.000 -0.036 0.000 1.251 324 I HN -0.055 nan 8.210 nan 0.000 0.424 325 E N 3.461 123.636 120.200 -0.040 0.000 2.023 325 E HA -0.111 4.232 4.350 -0.011 0.000 0.196 325 E C 0.701 177.285 176.600 -0.026 0.000 1.003 325 E CA 2.323 58.703 56.400 -0.034 0.000 0.809 325 E CB 0.151 29.835 29.700 -0.027 0.000 0.755 325 E HN 0.908 nan 8.360 nan 0.000 0.449 326 T N -3.919 110.624 114.554 -0.018 0.000 2.901 326 T HA 0.423 4.766 4.350 -0.011 0.000 0.293 326 T C 0.866 175.565 174.700 -0.001 0.000 1.084 326 T CA -0.257 61.838 62.100 -0.008 0.000 1.008 326 T CB 1.540 70.405 68.868 -0.005 0.000 1.170 326 T HN -0.070 nan 8.240 nan 0.000 0.509 327 S N 1.463 117.169 115.700 0.010 0.000 2.359 327 S HA -0.016 4.447 4.470 -0.011 0.000 0.224 327 S C -0.917 173.692 174.600 0.016 0.000 1.035 327 S CA 1.655 59.868 58.200 0.022 0.000 1.018 327 S CB -1.475 61.747 63.200 0.036 0.000 0.876 327 S HN 0.697 nan 8.310 nan 0.000 0.448 328 P HA -0.122 nan 4.420 nan 0.000 0.223 328 P C 1.178 178.478 177.300 -0.001 0.000 1.144 328 P CA 0.897 64.000 63.100 0.006 0.000 0.783 328 P CB -0.057 31.647 31.700 0.007 0.000 0.771 329 Q N -0.760 119.039 119.800 -0.003 0.000 2.515 329 Q HA -0.054 4.279 4.340 -0.011 0.000 0.212 329 Q C 1.475 177.470 176.000 -0.009 0.000 0.970 329 Q CA 0.584 56.382 55.803 -0.008 0.000 0.941 329 Q CB -0.234 28.498 28.738 -0.011 0.000 0.998 329 Q HN 0.141 nan 8.270 nan 0.000 0.518 330 S N 0.813 116.509 115.700 -0.005 0.000 2.335 330 S HA -0.209 4.254 4.470 -0.011 0.000 0.216 330 S C 1.572 176.158 174.600 -0.024 0.000 1.032 330 S CA 1.371 59.566 58.200 -0.008 0.000 1.000 330 S CB -0.281 62.917 63.200 -0.003 0.000 0.928 330 S HN 0.548 nan 8.310 nan 0.000 0.434 331 E N 1.100 121.282 120.200 -0.030 0.000 2.065 331 E HA -0.279 4.065 4.350 -0.011 0.000 0.201 331 E C 2.172 178.752 176.600 -0.033 0.000 1.016 331 E CA 1.565 57.940 56.400 -0.041 0.000 0.818 331 E CB -0.187 29.491 29.700 -0.036 0.000 0.749 331 E HN 0.580 nan 8.360 nan 0.000 0.453 332 E N 0.208 120.394 120.200 -0.022 0.000 2.038 332 E HA -0.233 4.111 4.350 -0.011 0.000 0.195 332 E C 2.369 178.958 176.600 -0.019 0.000 1.000 332 E CA 1.431 57.820 56.400 -0.018 0.000 0.803 332 E CB -0.165 29.527 29.700 -0.013 0.000 0.750 332 E HN 0.334 nan 8.360 nan 0.000 0.448 333 L N 0.404 121.616 121.223 -0.018 0.000 2.012 333 L HA -0.212 4.122 4.340 -0.011 0.000 0.210 333 L C 2.770 179.627 176.870 -0.021 0.000 1.073 333 L CA 1.239 56.070 54.840 -0.015 0.000 0.748 333 L CB -0.587 41.467 42.059 -0.009 0.000 0.891 333 L HN 0.241 nan 8.230 nan 0.000 0.431 334 A N 0.105 122.905 122.820 -0.032 0.000 1.865 334 A HA -0.245 4.068 4.320 -0.011 0.000 0.217 334 A C 2.544 180.094 177.584 -0.057 0.000 1.191 334 A CA 1.985 53.988 52.037 -0.055 0.000 0.623 334 A CB -0.927 18.022 19.000 -0.086 0.000 0.826 334 A HN 0.425 nan 8.150 nan 0.000 0.444 335 A N -0.356 122.435 122.820 -0.050 0.000 1.948 335 A HA -0.231 4.082 4.320 -0.011 0.000 0.220 335 A C 2.043 179.611 177.584 -0.027 0.000 1.177 335 A CA 2.005 54.018 52.037 -0.039 0.000 0.636 335 A CB -0.482 18.501 19.000 -0.028 0.000 0.815 335 A HN 0.574 nan 8.150 nan 0.000 0.449 336 K N -0.122 120.264 120.400 -0.022 0.000 2.486 336 K HA 0.223 4.536 4.320 -0.011 0.000 0.194 336 K C 0.807 177.399 176.600 -0.014 0.000 1.033 336 K CA 0.193 56.471 56.287 -0.015 0.000 1.004 336 K CB -0.364 32.129 32.500 -0.011 0.000 0.798 336 K HN 0.502 nan 8.250 nan 0.000 0.495 337 A N 2.504 125.311 122.820 -0.021 0.000 2.598 337 A HA -0.147 4.166 4.320 -0.011 0.000 0.239 337 A C 1.067 178.644 177.584 -0.012 0.000 1.032 337 A CA 0.730 52.756 52.037 -0.020 0.000 0.760 337 A CB 0.101 19.078 19.000 -0.039 0.000 0.946 337 A HN 0.461 nan 8.150 nan 0.000 0.512 338 K N 2.890 123.287 120.400 -0.004 0.000 2.387 338 K HA 0.244 4.558 4.320 -0.011 0.000 0.197 338 K C 0.996 177.598 176.600 0.003 0.000 1.127 338 K CA 0.404 56.691 56.287 0.001 0.000 0.950 338 K CB -0.175 32.327 32.500 0.004 0.000 1.017 338 K HN 0.729 nan 8.250 nan 0.000 0.519 339 G N 1.685 110.487 108.800 0.003 0.000 2.771 339 G HA2 -0.096 3.857 3.960 -0.011 0.000 0.242 339 G HA3 -0.096 3.857 3.960 -0.011 0.000 0.242 339 G C -0.147 174.756 174.900 0.004 0.000 1.233 339 G CA -0.129 44.975 45.100 0.006 0.000 0.858 339 G HN 0.227 nan 8.290 nan 0.000 0.591 340 D N 0.153 120.559 120.400 0.010 0.000 2.358 340 D HA -0.070 4.564 4.640 -0.011 0.000 0.241 340 D C 1.171 177.478 176.300 0.011 0.000 1.094 340 D CA 0.320 54.330 54.000 0.017 0.000 0.907 340 D CB 0.014 40.830 40.800 0.026 0.000 0.893 340 D HN 0.420 nan 8.370 nan 0.000 0.528 341 N N 1.455 120.145 118.700 -0.015 0.000 2.741 341 N HA -0.183 4.550 4.740 -0.011 0.000 0.250 341 N C 0.416 175.861 175.510 -0.108 0.000 1.115 341 N CA 0.791 53.813 53.050 -0.047 0.000 0.724 341 N CB -0.594 37.901 38.487 0.013 0.000 1.090 341 N HN 0.450 nan 8.380 nan 0.000 0.558 342 E N -1.169 118.975 120.200 -0.092 0.000 2.499 342 E HA 0.136 4.479 4.350 -0.011 0.000 0.199 342 E C -0.202 176.306 176.600 -0.154 0.000 1.016 342 E CA -0.136 56.205 56.400 -0.098 0.000 0.933 342 E CB -0.073 29.662 29.700 0.057 0.000 1.050 342 E HN 0.133 nan 8.360 nan 0.000 0.462 343 V N 1.999 121.773 119.914 -0.233 0.000 2.407 343 V HA 0.293 4.407 4.120 -0.011 0.000 0.278 343 V C -0.908 175.014 176.094 -0.286 0.000 1.037 343 V CA -0.491 61.735 62.300 -0.123 0.000 0.900 343 V CB 0.320 32.105 31.823 -0.063 0.000 0.983 343 V HN 0.131 nan 8.190 nan 0.000 0.459 344 Y N 2.911 123.278 120.300 0.111 0.000 2.393 344 Y HA 0.669 5.212 4.550 -0.011 0.000 0.341 344 Y C -0.063 175.905 175.900 0.114 0.000 0.988 344 Y CA -0.851 57.342 58.100 0.154 0.000 1.078 344 Y CB 2.239 40.782 38.460 0.137 0.000 1.203 344 Y HN 0.316 nan 8.280 nan 0.000 0.453 345 V N 4.063 124.141 119.914 0.273 0.000 2.483 345 V HA 0.374 4.488 4.120 -0.011 0.000 0.297 345 V C -0.928 175.298 176.094 0.219 0.000 1.027 345 V CA -0.900 61.467 62.300 0.112 0.000 0.855 345 V CB 1.688 33.459 31.823 -0.088 0.000 0.995 345 V HN 0.533 nan 8.190 nan 0.000 0.424 346 V N 7.641 127.605 119.914 0.083 0.000 2.257 346 V HA 0.293 4.407 4.120 -0.011 0.000 0.269 346 V C -1.647 174.367 176.094 -0.134 0.000 1.040 346 V CA -1.335 60.964 62.300 -0.003 0.000 0.813 346 V CB 1.412 33.131 31.823 -0.173 0.000 1.065 346 V HN 0.769 nan 8.190 nan 0.000 0.457 347 P HA 0.105 nan 4.420 nan 0.000 0.261 347 P C 0.573 177.419 177.300 -0.758 0.000 1.650 347 P CA 0.019 62.718 63.100 -0.667 0.000 0.846 347 P CB 0.239 31.548 31.700 -0.651 0.000 1.758 348 A N -0.034 122.547 122.820 -0.398 0.000 2.958 348 A HA 0.105 4.418 4.320 -0.011 0.000 0.247 348 A C 1.026 178.510 177.584 -0.168 0.000 1.679 348 A CA -0.421 51.475 52.037 -0.235 0.000 1.345 348 A CB -1.528 17.385 19.000 -0.145 0.000 1.013 348 A HN 0.036 nan 8.150 nan 0.000 0.641 349 F N 0.743 120.576 119.950 -0.196 0.000 2.111 349 F HA -0.219 4.301 4.527 -0.011 0.000 0.300 349 F C 2.483 178.148 175.800 -0.225 0.000 1.088 349 F CA 2.189 60.028 58.000 -0.268 0.000 1.243 349 F CB -1.019 37.803 39.000 -0.296 0.000 0.996 349 F HN 0.509 nan 8.300 nan 0.000 0.483 350 T N -2.605 111.971 114.554 0.036 0.000 3.228 350 T HA 0.614 4.957 4.350 -0.011 0.000 0.278 350 T C 0.463 175.148 174.700 -0.026 0.000 1.014 350 T CA 0.096 62.171 62.100 -0.041 0.000 0.904 350 T CB -0.084 68.730 68.868 -0.091 0.000 1.110 350 T HN 0.597 nan 8.240 nan 0.000 0.541 351 G N 1.143 109.943 108.800 0.001 0.000 2.587 351 G HA2 0.059 4.013 3.960 -0.011 0.000 0.686 351 G HA3 0.059 4.013 3.960 -0.011 0.000 0.686 351 G C -1.102 173.847 174.900 0.081 0.000 1.236 351 G CA -1.192 43.938 45.100 0.049 0.000 0.820 351 G HN 0.494 nan 8.290 nan 0.000 0.645 352 L N 1.728 122.986 121.223 0.057 0.000 2.319 352 L HA 0.575 4.909 4.340 -0.011 0.000 0.280 352 L C 1.623 178.486 176.870 -0.012 0.000 1.099 352 L CA 0.312 55.160 54.840 0.013 0.000 0.828 352 L CB 0.975 43.004 42.059 -0.050 0.000 1.150 352 L HN 0.968 nan 8.230 nan 0.000 0.442 353 G N 1.959 110.601 108.800 -0.264 0.000 2.531 353 G HA2 0.508 4.461 3.960 -0.011 0.000 0.253 353 G HA3 0.508 4.461 3.960 -0.011 0.000 0.253 353 G C -0.200 174.173 174.900 -0.878 0.000 1.439 353 G CA -0.251 44.295 45.100 -0.923 0.000 1.056 353 G HN 0.786 nan 8.290 nan 0.000 0.555 354 A N 0.653 122.780 122.820 -1.156 0.000 2.584 354 A HA 0.374 4.687 4.320 -0.011 0.000 0.239 354 A C -1.232 176.164 177.584 -0.313 0.000 1.043 354 A CA -0.141 51.553 52.037 -0.570 0.000 0.756 354 A CB 0.144 19.021 19.000 -0.205 0.000 0.963 354 A HN 0.415 nan 8.150 nan 0.000 0.511 355 P HA 0.137 nan 4.420 nan 0.000 0.263 355 P C -0.145 177.007 177.300 -0.246 0.000 1.448 355 P CA 0.364 63.318 63.100 -0.244 0.000 0.983 355 P CB 0.021 31.574 31.700 -0.245 0.000 1.481 356 Y N -1.852 118.448 120.300 -0.000 0.000 2.301 356 Y HA 0.135 4.679 4.550 -0.011 0.000 0.295 356 Y C 0.763 176.789 175.900 0.210 0.000 1.119 356 Y CA 0.191 58.334 58.100 0.072 0.000 1.162 356 Y CB -0.984 37.476 38.460 -0.000 0.000 1.046 356 Y HN -0.145 nan 8.280 nan 0.000 0.538 357 W N 2.030 123.475 121.300 0.242 0.000 6.544 357 W HA -0.233 4.421 4.660 -0.012 0.000 0.423 357 W C -0.602 176.036 176.519 0.199 0.000 1.688 357 W CA 0.625 58.102 57.345 0.220 0.000 1.082 357 W CB -1.020 28.550 29.460 0.184 0.000 2.917 357 W HN 0.116 nan 8.180 nan 0.000 1.481 358 D N -0.074 120.519 120.400 0.322 0.000 2.420 358 D HA 0.312 4.945 4.640 -0.011 0.000 0.255 358 D C 1.025 177.440 176.300 0.191 0.000 1.185 358 D CA 0.130 54.273 54.000 0.238 0.000 0.904 358 D CB 0.831 41.742 40.800 0.184 0.000 1.102 358 D HN -0.026 nan 8.370 nan 0.000 0.534 359 S N 2.382 118.201 115.700 0.200 0.000 2.547 359 S HA -0.081 4.383 4.470 -0.011 0.000 0.235 359 S C 0.909 175.590 174.600 0.135 0.000 0.980 359 S CA 0.424 58.715 58.200 0.151 0.000 0.941 359 S CB -0.171 63.118 63.200 0.149 0.000 0.763 359 S HN 0.555 nan 8.310 nan 0.000 0.532 360 E N 0.960 121.259 120.200 0.165 0.000 2.444 360 E HA 0.429 4.773 4.350 -0.011 0.000 0.191 360 E C 0.357 177.135 176.600 0.297 0.000 1.041 360 E CA -0.132 56.403 56.400 0.225 0.000 0.883 360 E CB 0.545 30.371 29.700 0.210 0.000 1.024 360 E HN 0.661 nan 8.360 nan 0.000 0.470 361 A N 1.256 124.182 122.820 0.178 0.000 2.294 361 A HA 0.674 4.987 4.320 -0.011 0.000 0.330 361 A C -0.023 177.570 177.584 0.016 0.000 1.133 361 A CA -0.610 51.511 52.037 0.140 0.000 0.836 361 A CB 0.949 19.974 19.000 0.042 0.000 1.190 361 A HN -0.019 nan 8.150 nan 0.000 0.492 362 R N -0.195 120.282 120.500 -0.037 0.000 2.855 362 R HA 0.503 4.836 4.340 -0.011 0.000 0.266 362 R C 0.218 176.425 176.300 -0.155 0.000 1.034 362 R CA -0.321 55.662 56.100 -0.196 0.000 0.944 362 R CB 1.098 31.096 30.300 -0.504 0.000 1.219 362 R HN 1.010 nan 8.270 nan 0.000 0.474 363 G N 0.177 108.887 108.800 -0.151 0.000 2.321 363 G HA2 0.371 4.324 3.960 -0.011 0.000 0.237 363 G HA3 0.371 4.324 3.960 -0.011 0.000 0.237 363 G C -0.540 174.273 174.900 -0.144 0.000 1.282 363 G CA 0.406 45.404 45.100 -0.172 0.000 0.886 363 G HN 0.596 nan 8.290 nan 0.000 0.528 364 A N 1.216 123.955 122.820 -0.136 0.000 2.566 364 A HA 0.839 5.153 4.320 -0.011 0.000 0.292 364 A C -1.020 176.439 177.584 -0.209 0.000 1.112 364 A CA -0.570 51.349 52.037 -0.197 0.000 0.707 364 A CB 2.094 20.983 19.000 -0.185 0.000 1.302 364 A HN 1.274 nan 8.150 nan 0.000 0.409 365 V N 0.374 120.040 119.914 -0.412 0.000 2.760 365 V HA 0.716 4.830 4.120 -0.011 0.000 0.309 365 V C -1.334 174.420 176.094 -0.565 0.000 1.077 365 V CA -0.326 61.816 62.300 -0.264 0.000 0.910 365 V CB 1.547 33.357 31.823 -0.022 0.000 1.008 365 V HN 0.786 nan 8.190 nan 0.000 0.424 366 F N 0.590 120.578 119.950 0.064 0.000 2.620 366 F HA 0.768 5.289 4.527 -0.011 0.000 0.320 366 F C 1.125 176.989 175.800 0.106 0.000 1.069 366 F CA 0.091 58.137 58.000 0.077 0.000 0.953 366 F CB 2.095 41.126 39.000 0.052 0.000 1.322 366 F HN 0.741 nan 8.300 nan 0.000 0.479 367 G N 0.864 109.850 108.800 0.310 0.000 2.162 367 G HA2 -0.290 3.664 3.960 -0.011 0.000 0.260 367 G HA3 -0.290 3.664 3.960 -0.011 0.000 0.260 367 G C -0.087 174.893 174.900 0.134 0.000 0.976 367 G CA -0.197 45.026 45.100 0.206 0.000 0.655 367 G HN 0.531 nan 8.290 nan 0.000 0.533 368 L N 1.626 122.923 121.223 0.124 0.000 2.499 368 L HA 0.442 4.775 4.340 -0.011 0.000 0.273 368 L C 1.398 178.318 176.870 0.083 0.000 1.195 368 L CA 0.908 55.812 54.840 0.106 0.000 0.882 368 L CB 0.440 42.566 42.059 0.112 0.000 1.133 368 L HN 0.505 nan 8.230 nan 0.000 0.483 369 T N -0.821 113.776 114.554 0.072 0.000 2.724 369 T HA 0.319 4.663 4.350 -0.011 0.000 0.274 369 T C 0.785 175.513 174.700 0.046 0.000 0.984 369 T CA -0.881 61.252 62.100 0.054 0.000 1.024 369 T CB 1.600 70.497 68.868 0.048 0.000 1.320 369 T HN 0.513 nan 8.240 nan 0.000 0.555 370 R N -0.300 120.221 120.500 0.035 0.000 2.093 370 R HA 0.077 4.411 4.340 -0.011 0.000 0.224 370 R C 2.260 178.575 176.300 0.025 0.000 1.101 370 R CA 1.410 57.525 56.100 0.026 0.000 0.979 370 R CB -0.970 29.342 30.300 0.020 0.000 0.877 370 R HN 0.846 nan 8.270 nan 0.000 0.441 371 G N 0.201 109.017 108.800 0.027 0.000 2.650 371 G HA2 -0.075 3.878 3.960 -0.011 0.000 0.214 371 G HA3 -0.075 3.878 3.960 -0.011 0.000 0.214 371 G C 0.268 175.187 174.900 0.031 0.000 1.136 371 G CA 0.079 45.194 45.100 0.024 0.000 0.789 371 G HN 0.221 nan 8.290 nan 0.000 0.536 372 T N 1.755 116.335 114.554 0.044 0.000 2.905 372 T HA 0.341 4.684 4.350 -0.011 0.000 0.299 372 T C 0.820 175.554 174.700 0.057 0.000 1.024 372 T CA 0.800 62.938 62.100 0.063 0.000 1.151 372 T CB 0.770 69.696 68.868 0.096 0.000 0.987 372 T HN 0.394 nan 8.240 nan 0.000 0.535 373 T N 0.126 114.715 114.554 0.060 0.000 2.927 373 T HA 0.458 4.801 4.350 -0.011 0.000 0.286 373 T C 1.301 176.041 174.700 0.066 0.000 1.040 373 T CA -1.161 60.964 62.100 0.041 0.000 1.010 373 T CB 1.739 70.621 68.868 0.024 0.000 1.177 373 T HN 0.455 nan 8.240 nan 0.000 0.546 374 K N 0.249 120.664 120.400 0.026 0.000 2.032 374 K HA -0.207 4.106 4.320 -0.011 0.000 0.209 374 K C 1.812 178.461 176.600 0.081 0.000 1.048 374 K CA 1.975 58.279 56.287 0.028 0.000 0.927 374 K CB -0.301 32.184 32.500 -0.024 0.000 0.712 374 K HN 0.651 nan 8.250 nan 0.000 0.441 375 E N 1.335 121.561 120.200 0.043 0.000 2.049 375 E HA -0.204 4.139 4.350 -0.011 0.000 0.198 375 E C 1.852 178.476 176.600 0.040 0.000 1.007 375 E CA 1.822 58.240 56.400 0.030 0.000 0.809 375 E CB -0.296 29.409 29.700 0.008 0.000 0.749 375 E HN 0.381 nan 8.360 nan 0.000 0.450 376 D N -0.417 120.013 120.400 0.050 0.000 2.116 376 D HA -0.187 4.447 4.640 -0.011 0.000 0.193 376 D C 1.886 178.215 176.300 0.049 0.000 0.998 376 D CA 0.938 54.958 54.000 0.033 0.000 0.836 376 D CB -0.346 40.482 40.800 0.046 0.000 0.951 376 D HN 0.132 nan 8.370 nan 0.000 0.449 377 F N 1.364 121.306 119.950 -0.013 0.000 2.134 377 F HA -0.211 4.309 4.527 -0.011 0.000 0.299 377 F C 2.359 178.165 175.800 0.009 0.000 1.097 377 F CA 0.936 58.941 58.000 0.007 0.000 1.264 377 F CB -0.073 38.929 39.000 0.003 0.000 1.001 377 F HN -0.227 nan 8.300 nan 0.000 0.479 378 V N 0.375 120.403 119.914 0.191 0.000 2.307 378 V HA -0.286 3.828 4.120 -0.011 0.000 0.245 378 V C 2.475 178.561 176.094 -0.014 0.000 1.045 378 V CA 2.167 64.527 62.300 0.101 0.000 1.024 378 V CB -0.757 31.106 31.823 0.066 0.000 0.651 378 V HN 0.266 nan 8.190 nan 0.000 0.449 379 R N 0.403 120.871 120.500 -0.054 0.000 2.096 379 R HA -0.220 4.113 4.340 -0.011 0.000 0.240 379 R C 2.318 178.512 176.300 -0.176 0.000 1.139 379 R CA 1.927 57.945 56.100 -0.137 0.000 0.952 379 R CB -0.566 29.647 30.300 -0.144 0.000 0.854 379 R HN 0.476 nan 8.270 nan 0.000 0.436 380 A N -0.097 122.630 122.820 -0.155 0.000 1.883 380 A HA -0.182 4.132 4.320 -0.011 0.000 0.217 380 A C 2.209 179.742 177.584 -0.086 0.000 1.186 380 A CA 2.219 54.172 52.037 -0.140 0.000 0.624 380 A CB -1.071 17.805 19.000 -0.206 0.000 0.822 380 A HN 0.517 nan 8.150 nan 0.000 0.444 381 T N 0.291 114.783 114.554 -0.104 0.000 2.788 381 T HA -0.080 4.263 4.350 -0.011 0.000 0.268 381 T C 1.775 176.466 174.700 -0.016 0.000 1.044 381 T CA 1.457 63.546 62.100 -0.017 0.000 1.139 381 T CB -0.328 68.585 68.868 0.074 0.000 0.867 381 T HN 0.372 nan 8.240 nan 0.000 0.454 382 L N 0.582 121.760 121.223 -0.074 0.000 2.044 382 L HA -0.066 4.267 4.340 -0.011 0.000 0.205 382 L C 2.870 179.627 176.870 -0.189 0.000 1.075 382 L CA 1.219 55.989 54.840 -0.117 0.000 0.747 382 L CB -0.530 41.436 42.059 -0.156 0.000 0.903 382 L HN 0.265 nan 8.230 nan 0.000 0.435 383 Q N -0.127 119.493 119.800 -0.301 0.000 2.291 383 Q HA -0.173 4.161 4.340 -0.011 0.000 0.206 383 Q C 2.360 178.211 176.000 -0.249 0.000 0.976 383 Q CA 1.126 56.653 55.803 -0.460 0.000 0.875 383 Q CB -0.296 27.985 28.738 -0.761 0.000 0.927 383 Q HN 0.542 nan 8.270 nan 0.000 0.450 384 A N 0.883 123.682 122.820 -0.035 0.000 1.884 384 A HA -0.224 4.089 4.320 -0.011 0.000 0.219 384 A C 2.303 179.778 177.584 -0.181 0.000 1.197 384 A CA 1.890 53.928 52.037 0.003 0.000 0.637 384 A CB -1.112 17.987 19.000 0.165 0.000 0.827 384 A HN 0.307 nan 8.150 nan 0.000 0.450 385 V N -0.433 119.429 119.914 -0.086 0.000 2.490 385 V HA -0.132 3.981 4.120 -0.011 0.000 0.250 385 V C 2.769 178.829 176.094 -0.056 0.000 1.061 385 V CA 2.196 64.468 62.300 -0.047 0.000 1.064 385 V CB -0.756 31.103 31.823 0.059 0.000 0.670 385 V HN 0.646 nan 8.190 nan 0.000 0.461 386 A N -1.142 121.614 122.820 -0.106 0.000 1.902 386 A HA -0.190 4.123 4.320 -0.011 0.000 0.217 386 A C 2.013 179.473 177.584 -0.206 0.000 1.181 386 A CA 2.040 54.014 52.037 -0.107 0.000 0.623 386 A CB -0.789 18.209 19.000 -0.002 0.000 0.818 386 A HN 0.627 nan 8.150 nan 0.000 0.443 387 Y N -0.464 119.647 120.300 -0.314 0.000 2.133 387 Y HA -0.186 4.357 4.550 -0.011 0.000 0.287 387 Y C 2.666 178.216 175.900 -0.583 0.000 1.134 387 Y CA 1.598 59.300 58.100 -0.662 0.000 1.133 387 Y CB -0.836 36.644 38.460 -1.633 0.000 0.987 387 Y HN 0.455 nan 8.280 nan 0.000 0.502 388 Q N -0.432 119.163 119.800 -0.341 0.000 2.224 388 Q HA -0.143 4.191 4.340 -0.011 0.000 0.203 388 Q C 2.215 178.215 176.000 0.001 0.000 0.970 388 Q CA 1.458 57.270 55.803 0.015 0.000 0.865 388 Q CB -0.056 28.745 28.738 0.105 0.000 0.922 388 Q HN 0.364 nan 8.270 nan 0.000 0.445 389 S N 0.448 116.113 115.700 -0.058 0.000 2.382 389 S HA -0.169 4.294 4.470 -0.011 0.000 0.228 389 S C 1.660 176.232 174.600 -0.046 0.000 1.027 389 S CA 1.371 59.538 58.200 -0.056 0.000 0.991 389 S CB -0.160 63.022 63.200 -0.030 0.000 0.823 389 S HN 0.361 nan 8.310 nan 0.000 0.469 390 K N 1.128 121.492 120.400 -0.061 0.000 2.057 390 K HA -0.155 4.158 4.320 -0.011 0.000 0.207 390 K C 1.352 177.944 176.600 -0.013 0.000 1.049 390 K CA 1.620 57.842 56.287 -0.109 0.000 0.931 390 K CB -0.162 32.174 32.500 -0.273 0.000 0.714 390 K HN 0.136 nan 8.250 nan 0.000 0.440 391 D N 0.454 120.935 120.400 0.135 0.000 2.116 391 D HA -0.170 4.463 4.640 -0.011 0.000 0.193 391 D C 1.961 178.288 176.300 0.045 0.000 0.998 391 D CA 1.364 55.477 54.000 0.188 0.000 0.836 391 D CB -0.282 40.681 40.800 0.272 0.000 0.951 391 D HN 0.072 nan 8.370 nan 0.000 0.449 392 V N 1.382 121.301 119.914 0.009 0.000 2.358 392 V HA -0.191 3.923 4.120 -0.011 0.000 0.246 392 V C 2.441 178.532 176.094 -0.005 0.000 1.047 392 V CA 0.875 63.166 62.300 -0.015 0.000 1.035 392 V CB -0.190 31.611 31.823 -0.038 0.000 0.658 392 V HN 0.169 nan 8.190 nan 0.000 0.452 393 I N 0.248 120.809 120.570 -0.016 0.000 2.252 393 I HA -0.174 3.989 4.170 -0.011 0.000 0.245 393 I C 2.271 178.380 176.117 -0.013 0.000 1.102 393 I CA 1.572 62.861 61.300 -0.018 0.000 1.385 393 I CB -1.236 36.740 38.000 -0.040 0.000 1.064 393 I HN 0.333 nan 8.210 nan 0.000 0.414 394 D N 0.488 120.878 120.400 -0.016 0.000 2.144 394 D HA -0.122 4.512 4.640 -0.011 0.000 0.199 394 D C 2.151 178.459 176.300 0.013 0.000 0.984 394 D CA 1.381 55.379 54.000 -0.003 0.000 0.834 394 D CB -0.114 40.695 40.800 0.015 0.000 0.955 394 D HN 0.266 nan 8.370 nan 0.000 0.465 395 T N 0.570 115.132 114.554 0.014 0.000 2.821 395 T HA -0.052 4.291 4.350 -0.011 0.000 0.267 395 T C 2.090 176.805 174.700 0.026 0.000 1.046 395 T CA 0.670 62.780 62.100 0.017 0.000 1.139 395 T CB -0.043 68.831 68.868 0.010 0.000 0.871 395 T HN 0.162 nan 8.240 nan 0.000 0.454 396 M N 0.651 120.267 119.600 0.026 0.000 2.159 396 M HA -0.084 4.390 4.480 -0.011 0.000 0.263 396 M C 2.266 178.582 176.300 0.026 0.000 1.063 396 M CA 1.591 56.910 55.300 0.033 0.000 1.110 396 M CB -0.361 32.259 32.600 0.033 0.000 1.374 396 M HN 0.189 nan 8.290 nan 0.000 0.411 397 K N 0.316 120.726 120.400 0.017 0.000 2.001 397 K HA -0.149 4.164 4.320 -0.011 0.000 0.208 397 K C 2.042 178.652 176.600 0.017 0.000 1.048 397 K CA 1.163 57.458 56.287 0.014 0.000 0.932 397 K CB -0.243 32.260 32.500 0.006 0.000 0.715 397 K HN 0.203 nan 8.250 nan 0.000 0.437 398 K N 1.158 121.569 120.400 0.018 0.000 2.074 398 K HA -0.228 4.085 4.320 -0.011 0.000 0.209 398 K C 1.411 178.023 176.600 0.021 0.000 1.048 398 K CA 2.057 58.355 56.287 0.019 0.000 0.926 398 K CB 0.000 32.512 32.500 0.020 0.000 0.713 398 K HN 0.067 nan 8.250 nan 0.000 0.444 399 D N -0.180 120.235 120.400 0.026 0.000 2.097 399 D HA -0.105 4.529 4.640 -0.011 0.000 0.197 399 D C 1.989 178.306 176.300 0.028 0.000 0.984 399 D CA 1.815 55.833 54.000 0.029 0.000 0.826 399 D CB -0.056 40.768 40.800 0.040 0.000 0.973 399 D HN 0.384 nan 8.370 nan 0.000 0.460 400 S N -1.320 114.397 115.700 0.029 0.000 2.503 400 S HA 0.280 4.743 4.470 -0.011 0.000 0.215 400 S C 1.807 176.420 174.600 0.021 0.000 1.003 400 S CA 0.749 58.965 58.200 0.027 0.000 0.910 400 S CB 0.737 63.956 63.200 0.033 0.000 0.790 400 S HN 0.287 nan 8.310 nan 0.000 0.514 401 G N 1.540 110.351 108.800 0.018 0.000 2.175 401 G HA2 -0.230 3.723 3.960 -0.011 0.000 0.265 401 G HA3 -0.230 3.723 3.960 -0.011 0.000 0.265 401 G C 0.122 175.030 174.900 0.014 0.000 0.979 401 G CA 0.476 45.584 45.100 0.014 0.000 0.663 401 G HN 0.510 nan 8.290 nan 0.000 0.533 402 I N 0.662 121.242 120.570 0.017 0.000 2.823 402 I HA 0.388 4.551 4.170 -0.011 0.000 0.290 402 I C 0.468 176.593 176.117 0.012 0.000 1.091 402 I CA -0.904 60.407 61.300 0.017 0.000 1.365 402 I CB 1.048 39.062 38.000 0.024 0.000 1.427 402 I HN 0.184 nan 8.210 nan 0.000 0.583 403 D N 3.838 124.244 120.400 0.010 0.000 2.168 403 D HA 0.437 5.070 4.640 -0.011 0.000 0.246 403 D C -0.596 175.706 176.300 0.004 0.000 1.050 403 D CA -0.334 53.669 54.000 0.005 0.000 0.857 403 D CB 0.920 41.722 40.800 0.003 0.000 1.169 403 D HN 0.304 nan 8.370 nan 0.000 0.453 404 I N 6.070 126.639 120.570 -0.001 0.000 2.442 404 I HA 0.233 4.396 4.170 -0.011 0.000 0.279 404 I C -1.516 174.596 176.117 -0.008 0.000 1.081 404 I CA -1.464 59.834 61.300 -0.003 0.000 1.197 404 I CB 1.406 39.403 38.000 -0.005 0.000 1.394 404 I HN 0.375 nan 8.210 nan 0.000 0.488 405 P HA 0.030 nan 4.420 nan 0.000 0.227 405 P C 0.128 177.424 177.300 -0.006 0.000 1.161 405 P CA 0.594 63.690 63.100 -0.007 0.000 0.788 405 P CB 1.044 32.740 31.700 -0.005 0.000 0.822 406 L N -0.514 120.708 121.223 -0.003 0.000 2.393 406 L HA 0.650 4.983 4.340 -0.011 0.000 0.260 406 L C -1.761 175.112 176.870 0.005 0.000 1.002 406 L CA -1.242 53.599 54.840 0.002 0.000 0.818 406 L CB 2.384 44.443 42.059 -0.000 0.000 1.369 406 L HN -0.248 nan 8.230 nan 0.000 0.412 407 L N 3.201 124.434 121.223 0.016 0.000 2.406 407 L HA 0.537 4.870 4.340 -0.011 0.000 0.270 407 L C -1.001 175.892 176.870 0.039 0.000 0.982 407 L CA -0.242 54.611 54.840 0.022 0.000 0.843 407 L CB 1.315 43.388 42.059 0.024 0.000 1.225 407 L HN 0.565 nan 8.230 nan 0.000 0.412 408 K N 4.040 124.456 120.400 0.026 0.000 2.298 408 K HA 0.608 4.921 4.320 -0.011 0.000 0.280 408 K C -0.532 176.106 176.600 0.062 0.000 1.032 408 K CA -0.378 55.929 56.287 0.033 0.000 0.958 408 K CB 1.461 33.959 32.500 -0.004 0.000 0.978 408 K HN 0.547 nan 8.250 nan 0.000 0.472 409 V N -0.895 119.080 119.914 0.102 0.000 3.074 409 V HA 0.719 4.832 4.120 -0.011 0.000 0.314 409 V C -1.043 175.144 176.094 0.156 0.000 1.117 409 V CA -0.801 61.599 62.300 0.166 0.000 1.014 409 V CB 1.988 33.981 31.823 0.283 0.000 1.057 409 V HN 1.010 nan 8.190 nan 0.000 0.438 410 D N -0.916 119.607 120.400 0.205 0.000 2.738 410 D HA 0.718 5.351 4.640 -0.011 0.000 0.308 410 D C -0.170 176.259 176.300 0.214 0.000 1.311 410 D CA 0.095 54.194 54.000 0.165 0.000 0.799 410 D CB 0.903 41.761 40.800 0.097 0.000 1.332 410 D HN 2.139 nan 8.370 nan 0.000 0.441 411 G N -2.070 106.827 108.800 0.162 0.000 2.587 411 G HA2 0.421 4.374 3.960 -0.011 0.000 0.686 411 G HA3 0.421 4.374 3.960 -0.011 0.000 0.686 411 G C 0.758 175.750 174.900 0.153 0.000 1.236 411 G CA 0.100 45.303 45.100 0.171 0.000 0.820 411 G HN 1.303 nan 8.290 nan 0.000 0.645 412 G N 0.487 109.369 108.800 0.135 0.000 2.553 412 G HA2 0.134 4.087 3.960 -0.011 0.000 0.218 412 G HA3 0.134 4.087 3.960 -0.011 0.000 0.218 412 G C 2.262 177.211 174.900 0.081 0.000 1.195 412 G CA 3.226 48.387 45.100 0.102 0.000 0.779 412 G HN 2.219 nan 8.290 nan 0.000 0.577 413 A N 0.907 123.787 122.820 0.100 0.000 2.084 413 A HA 0.205 4.519 4.320 -0.011 0.000 0.221 413 A C 2.660 180.192 177.584 -0.087 0.000 1.161 413 A CA 2.166 54.218 52.037 0.024 0.000 0.653 413 A CB -0.618 18.420 19.000 0.064 0.000 0.802 413 A HN 1.061 nan 8.150 nan 0.000 0.457 414 A N -0.369 122.433 122.820 -0.030 0.000 2.216 414 A HA -0.070 4.243 4.320 -0.011 0.000 0.214 414 A C 1.954 179.509 177.584 -0.049 0.000 1.160 414 A CA 1.520 53.496 52.037 -0.101 0.000 0.725 414 A CB -0.454 18.586 19.000 0.067 0.000 0.784 414 A HN 0.612 nan 8.150 nan 0.000 0.472 415 K N 0.462 120.853 120.400 -0.015 0.000 2.148 415 K HA -0.139 4.175 4.320 -0.011 0.000 0.204 415 K C 0.451 177.044 176.600 -0.011 0.000 1.050 415 K CA 0.650 56.944 56.287 0.011 0.000 0.942 415 K CB -0.191 32.320 32.500 0.019 0.000 0.724 415 K HN 0.405 nan 8.250 nan 0.000 0.446 416 N N 2.545 121.203 118.700 -0.070 0.000 2.399 416 N HA -0.074 4.659 4.740 -0.011 0.000 0.284 416 N C -0.408 175.020 175.510 -0.136 0.000 1.283 416 N CA 0.376 53.367 53.050 -0.098 0.000 0.972 416 N CB 0.701 39.102 38.487 -0.142 0.000 1.328 416 N HN 0.135 nan 8.380 nan 0.000 0.486 417 D N 3.002 123.381 120.400 -0.036 0.000 2.144 417 D HA -0.122 4.511 4.640 -0.011 0.000 0.199 417 D C 1.787 178.017 176.300 -0.116 0.000 0.984 417 D CA 0.962 54.976 54.000 0.023 0.000 0.834 417 D CB 0.264 41.183 40.800 0.197 0.000 0.955 417 D HN 0.536 nan 8.370 nan 0.000 0.465 418 L N -0.227 120.944 121.223 -0.086 0.000 2.056 418 L HA -0.116 4.217 4.340 -0.011 0.000 0.207 418 L C 2.230 179.011 176.870 -0.149 0.000 1.078 418 L CA 0.447 55.235 54.840 -0.087 0.000 0.749 418 L CB -0.280 41.736 42.059 -0.072 0.000 0.901 418 L HN 0.116 nan 8.230 nan 0.000 0.433 419 L N -0.748 120.349 121.223 -0.211 0.000 2.056 419 L HA -0.193 4.141 4.340 -0.011 0.000 0.207 419 L C 2.473 179.152 176.870 -0.318 0.000 1.078 419 L CA 1.755 56.448 54.840 -0.245 0.000 0.749 419 L CB -0.350 41.535 42.059 -0.290 0.000 0.901 419 L HN 0.157 nan 8.230 nan 0.000 0.433 420 M N -1.115 118.172 119.600 -0.523 0.000 2.175 420 M HA -0.173 4.300 4.480 -0.011 0.000 0.264 420 M C 2.293 178.096 176.300 -0.827 0.000 1.063 420 M CA 1.451 56.268 55.300 -0.804 0.000 1.119 420 M CB -1.172 30.674 32.600 -1.257 0.000 1.377 420 M HN 0.392 nan 8.290 nan 0.000 0.415 421 Q N 0.186 119.582 119.800 -0.672 0.000 2.046 421 Q HA -0.142 4.191 4.340 -0.011 0.000 0.200 421 Q C 1.919 177.840 176.000 -0.131 0.000 0.975 421 Q CA 1.685 57.334 55.803 -0.255 0.000 0.836 421 Q CB -0.657 28.073 28.738 -0.015 0.000 0.896 421 Q HN 0.391 nan 8.270 nan 0.000 0.428 422 F N 0.777 120.578 119.950 -0.248 0.000 2.120 422 F HA -0.266 4.254 4.527 -0.011 0.000 0.300 422 F C 2.258 177.916 175.800 -0.237 0.000 1.095 422 F CA 2.114 59.982 58.000 -0.220 0.000 1.249 422 F CB -0.438 38.411 39.000 -0.253 0.000 0.995 422 F HN 0.230 nan 8.300 nan 0.000 0.480 423 Q N 0.690 120.385 119.800 -0.175 0.000 2.061 423 Q HA -0.159 4.175 4.340 -0.011 0.000 0.204 423 Q C 2.242 178.102 176.000 -0.233 0.000 0.984 423 Q CA 2.251 57.920 55.803 -0.223 0.000 0.846 423 Q CB -0.830 27.803 28.738 -0.176 0.000 0.902 423 Q HN 0.456 nan 8.270 nan 0.000 0.421 424 A N 0.608 123.316 122.820 -0.186 0.000 1.865 424 A HA -0.229 4.084 4.320 -0.011 0.000 0.217 424 A C 1.875 179.367 177.584 -0.153 0.000 1.191 424 A CA 1.876 53.847 52.037 -0.110 0.000 0.623 424 A CB -0.991 18.004 19.000 -0.008 0.000 0.826 424 A HN 0.514 nan 8.150 nan 0.000 0.444 425 D N 0.193 120.475 120.400 -0.196 0.000 2.106 425 D HA -0.167 4.467 4.640 -0.011 0.000 0.191 425 D C 1.934 178.062 176.300 -0.286 0.000 0.997 425 D CA 1.331 55.201 54.000 -0.216 0.000 0.834 425 D CB -0.437 40.224 40.800 -0.232 0.000 0.956 425 D HN 0.309 nan 8.370 nan 0.000 0.448 426 I N 0.825 121.111 120.570 -0.474 0.000 2.163 426 I HA -0.216 3.947 4.170 -0.011 0.000 0.243 426 I C 2.610 178.550 176.117 -0.295 0.000 1.085 426 I CA 0.887 61.928 61.300 -0.431 0.000 1.347 426 I CB -0.989 36.640 38.000 -0.618 0.000 1.044 426 I HN 0.061 nan 8.210 nan 0.000 0.408 427 L N -0.097 120.971 121.223 -0.258 0.000 2.141 427 L HA -0.180 4.154 4.340 -0.011 0.000 0.209 427 L C 0.862 177.643 176.870 -0.148 0.000 1.094 427 L CA 1.084 55.807 54.840 -0.196 0.000 0.763 427 L CB -0.405 41.568 42.059 -0.143 0.000 0.908 427 L HN 0.312 nan 8.230 nan 0.000 0.437 428 D N -0.154 120.168 120.400 -0.131 0.000 2.907 428 D HA -0.198 4.435 4.640 -0.011 0.000 0.226 428 D C -0.258 176.005 176.300 -0.062 0.000 1.141 428 D CA 0.934 54.880 54.000 -0.089 0.000 0.779 428 D CB -0.959 39.791 40.800 -0.082 0.000 1.095 428 D HN 0.497 nan 8.370 nan 0.000 0.430 429 I N -4.170 116.366 120.570 -0.057 0.000 3.191 429 I HA 0.634 4.797 4.170 -0.011 0.000 0.313 429 I C -0.607 175.502 176.117 -0.014 0.000 1.193 429 I CA -1.163 60.118 61.300 -0.033 0.000 0.968 429 I CB 1.778 39.758 38.000 -0.034 0.000 1.262 429 I HN -0.326 nan 8.210 nan 0.000 0.456 430 D N 2.359 122.760 120.400 0.002 0.000 2.382 430 D HA 0.483 5.116 4.640 -0.011 0.000 0.245 430 D C -0.630 175.697 176.300 0.045 0.000 1.120 430 D CA 0.229 54.245 54.000 0.027 0.000 0.890 430 D CB 1.795 42.606 40.800 0.018 0.000 1.201 430 D HN 0.366 nan 8.370 nan 0.000 0.433 431 V N 2.611 122.584 119.914 0.098 0.000 2.444 431 V HA 0.284 4.397 4.120 -0.011 0.000 0.294 431 V C -0.346 175.862 176.094 0.191 0.000 1.022 431 V CA -0.748 61.630 62.300 0.129 0.000 0.850 431 V CB 1.557 33.447 31.823 0.112 0.000 0.992 431 V HN 0.411 nan 8.190 nan 0.000 0.426 432 Q N 4.386 124.264 119.800 0.129 0.000 2.413 432 Q HA 0.438 4.771 4.340 -0.011 0.000 0.258 432 Q C -0.114 175.956 176.000 0.116 0.000 1.037 432 Q CA -0.674 55.191 55.803 0.103 0.000 0.764 432 Q CB 1.201 29.961 28.738 0.038 0.000 1.217 432 Q HN 0.754 nan 8.270 nan 0.000 0.490 433 R N 2.228 122.829 120.500 0.168 0.000 2.491 433 R HA 0.367 4.700 4.340 -0.011 0.000 0.283 433 R C -0.539 175.810 176.300 0.082 0.000 1.072 433 R CA 0.186 56.378 56.100 0.153 0.000 1.048 433 R CB 0.674 31.111 30.300 0.229 0.000 0.983 433 R HN 0.648 nan 8.270 nan 0.000 0.450 434 A N 3.692 126.553 122.820 0.068 0.000 2.498 434 A HA 0.261 4.574 4.320 -0.011 0.000 0.239 434 A C 1.336 178.942 177.584 0.036 0.000 1.068 434 A CA 0.448 52.506 52.037 0.035 0.000 0.766 434 A CB 0.280 19.297 19.000 0.028 0.000 1.003 434 A HN 1.058 nan 8.150 nan 0.000 0.497 435 A N 2.286 125.117 122.820 0.019 0.000 1.884 435 A HA -0.172 4.141 4.320 -0.011 0.000 0.219 435 A C 1.205 178.811 177.584 0.037 0.000 1.197 435 A CA 2.192 54.242 52.037 0.022 0.000 0.637 435 A CB -0.658 18.350 19.000 0.014 0.000 0.827 435 A HN 1.091 nan 8.150 nan 0.000 0.450 436 N N -0.735 117.989 118.700 0.039 0.000 2.417 436 N HA 0.430 5.163 4.740 -0.011 0.000 0.274 436 N C 0.087 175.632 175.510 0.059 0.000 0.987 436 N CA -0.387 52.698 53.050 0.059 0.000 0.912 436 N CB 0.829 39.362 38.487 0.077 0.000 1.177 436 N HN 0.168 nan 8.380 nan 0.000 0.490 437 L N 0.931 122.196 121.223 0.070 0.000 2.549 437 L HA 0.032 4.365 4.340 -0.011 0.000 0.229 437 L C 0.717 177.637 176.870 0.082 0.000 1.158 437 L CA 0.691 55.578 54.840 0.078 0.000 0.842 437 L CB -0.293 41.815 42.059 0.082 0.000 0.952 437 L HN 0.635 nan 8.230 nan 0.000 0.452 438 E N -0.300 119.952 120.200 0.087 0.000 2.427 438 E HA 0.051 4.394 4.350 -0.011 0.000 0.259 438 E C 0.981 177.631 176.600 0.083 0.000 1.267 438 E CA -0.049 56.409 56.400 0.097 0.000 1.425 438 E CB 0.108 29.878 29.700 0.115 0.000 1.482 438 E HN 0.041 nan 8.360 nan 0.000 0.460 439 T N 0.040 114.619 114.554 0.041 0.000 2.881 439 T HA -0.132 4.212 4.350 -0.011 0.000 0.270 439 T C 1.425 176.117 174.700 -0.014 0.000 1.068 439 T CA 1.710 63.800 62.100 -0.017 0.000 1.131 439 T CB -0.036 68.828 68.868 -0.006 0.000 0.871 439 T HN 0.363 nan 8.240 nan 0.000 0.479 440 T N 1.970 116.547 114.554 0.038 0.000 2.674 440 T HA -0.040 4.303 4.350 -0.011 0.000 0.265 440 T C 2.407 177.141 174.700 0.058 0.000 1.039 440 T CA 1.267 63.396 62.100 0.049 0.000 1.150 440 T CB -0.524 68.384 68.868 0.066 0.000 0.864 440 T HN 0.440 nan 8.240 nan 0.000 0.427 441 A N 0.827 123.707 122.820 0.101 0.000 2.015 441 A HA 0.031 4.345 4.320 -0.011 0.000 0.219 441 A C 2.206 179.920 177.584 0.217 0.000 1.163 441 A CA 1.049 53.187 52.037 0.168 0.000 0.646 441 A CB -0.669 18.447 19.000 0.193 0.000 0.806 441 A HN 0.402 nan 8.150 nan 0.000 0.448 442 L N 0.015 121.254 121.223 0.026 0.000 2.027 442 L HA 0.023 4.356 4.340 -0.011 0.000 0.206 442 L C 2.416 178.922 176.870 -0.606 0.000 1.074 442 L CA 2.303 56.844 54.840 -0.499 0.000 0.745 442 L CB -1.092 40.580 42.059 -0.645 0.000 0.898 442 L HN 0.284 nan 8.230 nan 0.000 0.433 443 G N -1.074 107.562 108.800 -0.273 0.000 2.442 443 G HA2 -0.270 3.684 3.960 -0.011 0.000 0.219 443 G HA3 -0.270 3.684 3.960 -0.011 0.000 0.219 443 G C 1.594 176.572 174.900 0.130 0.000 1.141 443 G CA 0.847 45.971 45.100 0.039 0.000 0.763 443 G HN 0.640 nan 8.290 nan 0.000 0.554 444 A N 1.150 124.008 122.820 0.063 0.000 1.902 444 A HA 0.282 4.595 4.320 -0.011 0.000 0.217 444 A C 2.817 180.489 177.584 0.147 0.000 1.181 444 A CA 2.210 54.299 52.037 0.086 0.000 0.623 444 A CB -0.762 18.289 19.000 0.085 0.000 0.818 444 A HN 0.778 nan 8.150 nan 0.000 0.443 445 A N -1.282 121.638 122.820 0.167 0.000 1.933 445 A HA -0.045 4.268 4.320 -0.011 0.000 0.218 445 A C 2.090 179.968 177.584 0.489 0.000 1.175 445 A CA 1.547 53.764 52.037 0.300 0.000 0.628 445 A CB -0.733 18.481 19.000 0.358 0.000 0.814 445 A HN 0.535 nan 8.150 nan 0.000 0.444 446 Y N 0.074 120.520 120.300 0.244 0.000 2.114 446 Y HA -0.126 4.417 4.550 -0.012 0.000 0.284 446 Y C 2.272 178.378 175.900 0.343 0.000 1.143 446 Y CA 0.777 59.023 58.100 0.243 0.000 1.135 446 Y CB -1.160 37.407 38.460 0.178 0.000 0.980 446 Y HN 0.188 nan 8.280 nan 0.000 0.499 447 L N -0.688 120.760 121.223 0.376 0.000 2.012 447 L HA -0.274 4.059 4.340 -0.011 0.000 0.210 447 L C 2.657 179.622 176.870 0.159 0.000 1.073 447 L CA 1.416 56.319 54.840 0.104 0.000 0.748 447 L CB -0.903 41.081 42.059 -0.124 0.000 0.891 447 L HN 0.187 nan 8.230 nan 0.000 0.431 448 A N 0.115 123.048 122.820 0.187 0.000 1.873 448 A HA -0.091 4.222 4.320 -0.011 0.000 0.215 448 A C 2.419 180.097 177.584 0.157 0.000 1.186 448 A CA 1.619 53.734 52.037 0.130 0.000 0.616 448 A CB -1.288 17.769 19.000 0.096 0.000 0.823 448 A HN 0.437 nan 8.150 nan 0.000 0.442 449 G N -0.104 108.892 108.800 0.328 0.000 2.446 449 G HA2 -0.210 3.744 3.960 -0.011 0.000 0.217 449 G HA3 -0.210 3.744 3.960 -0.011 0.000 0.217 449 G C 1.580 176.722 174.900 0.404 0.000 1.168 449 G CA 1.066 46.389 45.100 0.372 0.000 0.771 449 G HN 0.412 nan 8.290 nan 0.000 0.551 450 L N 0.637 122.132 121.223 0.453 0.000 2.042 450 L HA -0.145 4.188 4.340 -0.011 0.000 0.210 450 L C 3.414 180.379 176.870 0.159 0.000 1.076 450 L CA 1.196 56.211 54.840 0.292 0.000 0.749 450 L CB -0.320 41.876 42.059 0.227 0.000 0.893 450 L HN 0.338 nan 8.230 nan 0.000 0.432 451 A N -0.444 122.442 122.820 0.110 0.000 1.930 451 A HA -0.139 4.175 4.320 -0.011 0.000 0.217 451 A C 2.120 179.714 177.584 0.018 0.000 1.175 451 A CA 1.749 53.803 52.037 0.029 0.000 0.627 451 A CB -0.666 18.315 19.000 -0.033 0.000 0.815 451 A HN 0.367 nan 8.150 nan 0.000 0.443 452 V N -4.238 115.697 119.914 0.035 0.000 3.506 452 V HA 0.513 4.626 4.120 -0.011 0.000 0.263 452 V C 1.442 177.565 176.094 0.050 0.000 1.203 452 V CA 1.069 63.382 62.300 0.022 0.000 1.133 452 V CB -0.470 31.353 31.823 -0.001 0.000 0.802 452 V HN 1.439 nan 8.190 nan 0.000 0.459 453 G N -0.619 108.229 108.800 0.081 0.000 2.184 453 G HA2 -0.316 3.637 3.960 -0.011 0.000 0.206 453 G HA3 -0.316 3.637 3.960 -0.011 0.000 0.206 453 G C 0.402 175.334 174.900 0.053 0.000 0.995 453 G CA 0.293 45.432 45.100 0.065 0.000 0.651 453 G HN 0.445 nan 8.290 nan 0.000 0.511 454 F N 0.599 120.456 119.950 -0.155 0.000 2.120 454 F HA 0.192 4.711 4.527 -0.013 0.000 0.300 454 F C 1.043 176.553 175.800 -0.483 0.000 1.095 454 F CA 1.640 59.399 58.000 -0.402 0.000 1.249 454 F CB 0.123 38.751 39.000 -0.621 0.000 0.995 454 F HN 0.254 nan 8.300 nan 0.000 0.480 455 W N 0.257 121.637 121.300 0.133 0.000 2.844 455 W HA 0.278 4.934 4.660 -0.008 0.000 0.340 455 W C 1.055 177.573 176.519 -0.001 0.000 1.093 455 W CA -1.188 56.164 57.345 0.012 0.000 1.212 455 W CB 1.282 30.763 29.460 0.036 0.000 1.422 455 W HN -0.301 nan 8.180 nan 0.000 0.515 456 K N 0.432 120.941 120.400 0.182 0.000 1.991 456 K HA -0.120 4.193 4.320 -0.011 0.000 0.207 456 K C 0.401 177.040 176.600 0.065 0.000 1.045 456 K CA 1.787 58.126 56.287 0.088 0.000 0.937 456 K CB 0.183 32.708 32.500 0.042 0.000 0.720 456 K HN 0.601 nan 8.250 nan 0.000 0.438 457 D N -1.841 118.575 120.400 0.026 0.000 2.768 457 D HA -0.008 4.625 4.640 -0.011 0.000 0.327 457 D C -0.053 176.167 176.300 -0.133 0.000 1.302 457 D CA -0.567 53.411 54.000 -0.037 0.000 0.897 457 D CB 0.336 41.112 40.800 -0.041 0.000 1.420 457 D HN -0.097 nan 8.370 nan 0.000 0.494 458 L N 0.698 121.786 121.223 -0.225 0.000 2.962 458 L HA 0.111 4.444 4.340 -0.011 0.000 0.263 458 L C 0.581 177.301 176.870 -0.251 0.000 1.152 458 L CA 1.181 55.779 54.840 -0.402 0.000 0.954 458 L CB -1.243 40.424 42.059 -0.652 0.000 1.213 458 L HN 0.317 nan 8.230 nan 0.000 0.422 459 D N -1.370 118.932 120.400 -0.164 0.000 3.099 459 D HA -0.054 4.579 4.640 -0.011 0.000 0.291 459 D C 1.535 177.769 176.300 -0.109 0.000 1.209 459 D CA 0.118 54.054 54.000 -0.108 0.000 1.032 459 D CB 0.107 40.866 40.800 -0.069 0.000 1.324 459 D HN 0.278 nan 8.370 nan 0.000 0.440 460 E N 0.190 120.337 120.200 -0.088 0.000 2.482 460 E HA -0.062 4.281 4.350 -0.011 0.000 0.200 460 E C 0.705 177.197 176.600 -0.179 0.000 1.147 460 E CA 0.250 56.614 56.400 -0.060 0.000 0.912 460 E CB 0.116 29.837 29.700 0.034 0.000 0.938 460 E HN 0.083 nan 8.360 nan 0.000 0.519 461 L N -0.361 120.693 121.223 -0.282 0.000 2.638 461 L HA 0.142 4.475 4.340 -0.011 0.000 0.195 461 L C 1.676 178.346 176.870 -0.333 0.000 1.065 461 L CA 0.689 55.223 54.840 -0.509 0.000 0.859 461 L CB 0.078 41.767 42.059 -0.616 0.000 1.269 461 L HN -0.138 nan 8.230 nan 0.000 0.484 462 K N -0.235 120.054 120.400 -0.186 0.000 2.281 462 K HA -0.131 4.183 4.320 -0.011 0.000 0.203 462 K C 2.080 178.617 176.600 -0.105 0.000 1.046 462 K CA 1.383 57.606 56.287 -0.106 0.000 0.938 462 K CB -0.177 32.298 32.500 -0.040 0.000 0.737 462 K HN 0.504 nan 8.250 nan 0.000 0.458 463 S N 1.979 117.613 115.700 -0.110 0.000 2.359 463 S HA -0.193 4.271 4.470 -0.011 0.000 0.224 463 S C 1.798 176.356 174.600 -0.071 0.000 1.035 463 S CA 1.274 59.429 58.200 -0.075 0.000 1.018 463 S CB -0.539 62.625 63.200 -0.060 0.000 0.876 463 S HN 0.419 nan 8.310 nan 0.000 0.448 464 M N 0.887 120.427 119.600 -0.099 0.000 2.888 464 M HA 0.556 5.029 4.480 -0.011 0.000 0.216 464 M C 0.660 176.920 176.300 -0.067 0.000 1.291 464 M CA 0.010 55.270 55.300 -0.067 0.000 1.105 464 M CB -0.497 32.067 32.600 -0.061 0.000 1.581 464 M HN 0.256 nan 8.290 nan 0.000 0.439 465 A N 1.781 124.559 122.820 -0.070 0.000 3.004 465 A HA 0.028 4.341 4.320 -0.011 0.000 0.252 465 A C 0.476 178.035 177.584 -0.042 0.000 1.802 465 A CA -0.154 51.843 52.037 -0.066 0.000 1.424 465 A CB -0.915 18.042 19.000 -0.071 0.000 1.005 465 A HN 0.751 nan 8.150 nan 0.000 0.631 466 E N 2.006 122.190 120.200 -0.027 0.000 1.881 466 E HA 0.112 4.455 4.350 -0.011 0.000 0.264 466 E C -0.029 176.562 176.600 -0.015 0.000 1.243 466 E CA -0.087 56.305 56.400 -0.013 0.000 0.965 466 E CB -0.012 29.691 29.700 0.004 0.000 1.055 466 E HN 0.759 nan 8.360 nan 0.000 0.412 467 E N 2.656 122.842 120.200 -0.022 0.000 2.288 467 E HA 0.754 5.098 4.350 -0.011 0.000 0.268 467 E C -0.389 176.197 176.600 -0.023 0.000 0.885 467 E CA -1.264 55.123 56.400 -0.022 0.000 0.767 467 E CB 2.150 31.831 29.700 -0.033 0.000 1.220 467 E HN 0.355 nan 8.360 nan 0.000 0.427 468 G N 0.728 109.516 108.800 -0.021 0.000 2.559 468 G HA2 0.392 4.345 3.960 -0.011 0.000 0.291 468 G HA3 0.392 4.345 3.960 -0.011 0.000 0.291 468 G C -1.298 173.575 174.900 -0.045 0.000 1.424 468 G CA -0.750 44.328 45.100 -0.036 0.000 0.786 468 G HN 0.549 nan 8.290 nan 0.000 0.485 469 Q N -1.089 118.652 119.800 -0.098 0.000 2.264 469 Q HA -0.130 4.203 4.340 -0.011 0.000 0.291 469 Q C -0.418 175.432 176.000 -0.250 0.000 1.246 469 Q CA 0.427 56.117 55.803 -0.188 0.000 0.633 469 Q CB -0.925 27.761 28.738 -0.088 0.000 0.962 469 Q HN 0.762 nan 8.270 nan 0.000 0.338 470 M N 1.391 120.815 119.600 -0.294 0.000 2.409 470 M HA 0.704 5.177 4.480 -0.011 0.000 0.329 470 M C -1.235 174.809 176.300 -0.425 0.000 1.180 470 M CA -0.205 54.966 55.300 -0.214 0.000 1.053 470 M CB 0.888 33.426 32.600 -0.104 0.000 1.586 470 M HN 0.235 nan 8.290 nan 0.000 0.461 471 F N 1.651 121.589 119.950 -0.021 0.000 2.477 471 F HA 0.466 4.986 4.527 -0.011 0.000 0.335 471 F C -0.185 175.597 175.800 -0.030 0.000 1.130 471 F CA -0.522 57.462 58.000 -0.026 0.000 0.948 471 F CB 2.225 41.207 39.000 -0.031 0.000 1.154 471 F HN 0.436 nan 8.300 nan 0.000 0.439 472 T N 4.273 118.895 114.554 0.113 0.000 2.895 472 T HA 0.434 4.777 4.350 -0.011 0.000 0.283 472 T C -2.649 172.079 174.700 0.046 0.000 1.014 472 T CA -1.716 60.416 62.100 0.055 0.000 1.037 472 T CB 1.713 70.590 68.868 0.015 0.000 1.006 472 T HN 0.138 nan 8.240 nan 0.000 0.468 473 P HA 0.176 nan 4.420 nan 0.000 0.268 473 P C 0.287 177.585 177.300 -0.004 0.000 1.204 473 P CA 0.039 63.133 63.100 -0.011 0.000 0.768 473 P CB 0.382 32.065 31.700 -0.029 0.000 0.842 474 E N 1.746 121.943 120.200 -0.006 0.000 2.712 474 E HA 0.131 4.475 4.350 -0.011 0.000 0.221 474 E C 0.160 176.758 176.600 -0.003 0.000 0.943 474 E CA -0.251 56.150 56.400 0.002 0.000 1.259 474 E CB 0.079 29.789 29.700 0.016 0.000 1.167 474 E HN 0.293 nan 8.360 nan 0.000 0.569 475 M N 2.711 122.300 119.600 -0.018 0.000 2.185 475 M HA 0.354 4.827 4.480 -0.011 0.000 0.357 475 M C -2.386 173.907 176.300 -0.012 0.000 1.260 475 M CA -1.821 53.469 55.300 -0.017 0.000 1.124 475 M CB 0.771 33.343 32.600 -0.047 0.000 1.600 475 M HN -0.201 nan 8.290 nan 0.000 0.467 476 P HA 0.084 nan 4.420 nan 0.000 0.270 476 P C -0.499 176.804 177.300 0.006 0.000 1.227 476 P CA -0.017 63.087 63.100 0.007 0.000 0.788 476 P CB 0.550 32.260 31.700 0.015 0.000 0.926 477 A N 0.912 123.737 122.820 0.008 0.000 1.897 477 A HA -0.154 4.159 4.320 -0.011 0.000 0.215 477 A C 2.072 179.672 177.584 0.027 0.000 1.181 477 A CA 1.192 53.235 52.037 0.011 0.000 0.620 477 A CB -1.038 17.968 19.000 0.009 0.000 0.821 477 A HN 0.644 nan 8.150 nan 0.000 0.443 478 E N -0.102 120.115 120.200 0.029 0.000 2.097 478 E HA -0.270 4.074 4.350 -0.011 0.000 0.196 478 E C 2.004 178.636 176.600 0.053 0.000 1.000 478 E CA 1.707 58.131 56.400 0.039 0.000 0.804 478 E CB -0.095 29.625 29.700 0.034 0.000 0.740 478 E HN 0.811 nan 8.360 nan 0.000 0.454 479 E N 0.498 120.729 120.200 0.051 0.000 2.028 479 E HA -0.200 4.143 4.350 -0.011 0.000 0.190 479 E C 2.350 179.001 176.600 0.085 0.000 0.984 479 E CA 0.719 57.161 56.400 0.069 0.000 0.800 479 E CB -0.193 29.543 29.700 0.060 0.000 0.758 479 E HN 0.082 nan 8.360 nan 0.000 0.448 480 R N 0.505 121.035 120.500 0.050 0.000 2.119 480 R HA -0.207 4.126 4.340 -0.011 0.000 0.246 480 R C 1.522 177.886 176.300 0.106 0.000 1.146 480 R CA 2.295 58.416 56.100 0.036 0.000 0.962 480 R CB -0.224 30.066 30.300 -0.018 0.000 0.863 480 R HN 0.266 nan 8.270 nan 0.000 0.442 481 D N -0.230 120.232 120.400 0.103 0.000 2.194 481 D HA -0.083 4.550 4.640 -0.011 0.000 0.204 481 D C 1.432 177.829 176.300 0.162 0.000 0.964 481 D CA 0.657 54.741 54.000 0.141 0.000 0.846 481 D CB -0.254 40.604 40.800 0.097 0.000 0.962 481 D HN 0.317 nan 8.370 nan 0.000 0.490 482 N N 1.152 119.936 118.700 0.140 0.000 2.080 482 N HA -0.069 4.664 4.740 -0.011 0.000 0.189 482 N C 2.260 177.897 175.510 0.212 0.000 1.036 482 N CA 0.414 53.549 53.050 0.141 0.000 0.846 482 N CB -0.481 38.081 38.487 0.125 0.000 1.015 482 N HN 0.207 nan 8.380 nan 0.000 0.423 483 L N -0.084 121.306 121.223 0.278 0.000 2.021 483 L HA -0.257 4.077 4.340 -0.011 0.000 0.215 483 L C 2.405 179.552 176.870 0.461 0.000 1.074 483 L CA 1.571 56.676 54.840 0.441 0.000 0.760 483 L CB -0.537 41.808 42.059 0.476 0.000 0.889 483 L HN 0.213 nan 8.230 nan 0.000 0.433 484 Y N 0.652 121.101 120.300 0.248 0.000 2.337 484 Y HA -0.216 4.327 4.550 -0.011 0.000 0.293 484 Y C 2.518 178.456 175.900 0.064 0.000 1.123 484 Y CA 1.582 59.781 58.100 0.165 0.000 1.201 484 Y CB -0.053 38.499 38.460 0.155 0.000 1.011 484 Y HN 0.166 nan 8.280 nan 0.000 0.545 485 E N -0.096 120.102 120.200 -0.002 0.000 2.110 485 E HA -0.086 4.257 4.350 -0.011 0.000 0.193 485 E C 2.435 178.870 176.600 -0.275 0.000 0.988 485 E CA 1.605 57.918 56.400 -0.146 0.000 0.804 485 E CB -0.947 28.736 29.700 -0.027 0.000 0.745 485 E HN 0.471 nan 8.360 nan 0.000 0.458 486 G N 0.596 109.264 108.800 -0.220 0.000 2.422 486 G HA2 -0.274 3.679 3.960 -0.011 0.000 0.218 486 G HA3 -0.274 3.679 3.960 -0.011 0.000 0.218 486 G C 1.447 175.615 174.900 -1.220 0.000 1.146 486 G CA 0.755 45.544 45.100 -0.518 0.000 0.769 486 G HN 0.456 nan 8.290 nan 0.000 0.547 487 W N 1.592 122.148 121.300 -1.240 0.000 2.379 487 W HA -0.013 4.640 4.660 -0.011 0.000 0.307 487 W C 2.143 178.191 176.519 -0.785 0.000 1.200 487 W CA 1.384 58.040 57.345 -1.149 0.000 1.297 487 W CB -0.161 28.667 29.460 -1.052 0.000 1.140 487 W HN 0.168 nan 8.180 nan 0.000 0.507 488 K N 0.283 120.285 120.400 -0.664 0.000 2.063 488 K HA -0.245 4.068 4.320 -0.011 0.000 0.208 488 K C 2.169 178.415 176.600 -0.589 0.000 1.048 488 K CA 1.958 57.899 56.287 -0.577 0.000 0.928 488 K CB -0.482 31.751 32.500 -0.445 0.000 0.713 488 K HN 0.316 nan 8.250 nan 0.000 0.442 489 Q N -0.176 119.279 119.800 -0.575 0.000 2.119 489 Q HA -0.102 4.231 4.340 -0.011 0.000 0.201 489 Q C 2.177 177.739 176.000 -0.730 0.000 0.972 489 Q CA 1.231 56.715 55.803 -0.532 0.000 0.847 489 Q CB -0.089 28.391 28.738 -0.429 0.000 0.903 489 Q HN 0.331 nan 8.270 nan 0.000 0.433 490 A N 0.322 122.567 122.820 -0.959 0.000 1.933 490 A HA -0.127 4.186 4.320 -0.011 0.000 0.218 490 A C 2.280 179.243 177.584 -1.034 0.000 1.175 490 A CA 1.258 52.569 52.037 -1.210 0.000 0.628 490 A CB -0.545 17.863 19.000 -0.987 0.000 0.814 490 A HN 0.208 nan 8.150 nan 0.000 0.444 491 V N -0.217 119.082 119.914 -1.024 0.000 2.427 491 V HA -0.196 3.918 4.120 -0.011 0.000 0.248 491 V C 3.010 178.758 176.094 -0.576 0.000 1.051 491 V CA 1.691 63.461 62.300 -0.883 0.000 1.048 491 V CB -1.190 29.986 31.823 -1.079 0.000 0.666 491 V HN 0.604 nan 8.190 nan 0.000 0.456 492 A N 0.242 122.761 122.820 -0.502 0.000 1.902 492 A HA -0.125 4.188 4.320 -0.011 0.000 0.217 492 A C 2.408 179.838 177.584 -0.258 0.000 1.181 492 A CA 2.113 53.962 52.037 -0.314 0.000 0.623 492 A CB -0.723 18.116 19.000 -0.269 0.000 0.818 492 A HN 0.563 nan 8.150 nan 0.000 0.443 493 A N -1.123 121.483 122.820 -0.356 0.000 1.969 493 A HA -0.018 4.295 4.320 -0.011 0.000 0.218 493 A C 2.245 179.851 177.584 0.036 0.000 1.169 493 A CA 2.072 53.989 52.037 -0.199 0.000 0.635 493 A CB -1.118 17.642 19.000 -0.400 0.000 0.810 493 A HN 0.432 nan 8.150 nan 0.000 0.445 494 T N 0.291 114.840 114.554 -0.008 0.000 2.788 494 T HA -0.169 4.174 4.350 -0.011 0.000 0.268 494 T C 1.901 176.635 174.700 0.056 0.000 1.044 494 T CA 1.682 63.852 62.100 0.117 0.000 1.139 494 T CB -0.244 68.607 68.868 -0.028 0.000 0.867 494 T HN 0.627 nan 8.240 nan 0.000 0.454 495 Q N 0.620 120.396 119.800 -0.040 0.000 2.369 495 Q HA -0.046 4.287 4.340 -0.011 0.000 0.206 495 Q C 2.581 178.608 176.000 0.045 0.000 0.963 495 Q CA 1.353 57.153 55.803 -0.005 0.000 0.894 495 Q CB -0.256 28.449 28.738 -0.056 0.000 0.965 495 Q HN 0.704 nan 8.270 nan 0.000 0.475 496 T N -1.911 112.670 114.554 0.045 0.000 3.023 496 T HA -0.063 4.280 4.350 -0.011 0.000 0.266 496 T C 0.453 175.190 174.700 0.062 0.000 1.093 496 T CA 0.045 62.165 62.100 0.033 0.000 1.129 496 T CB -0.104 68.766 68.868 0.003 0.000 0.899 496 T HN 0.049 nan 8.240 nan 0.000 0.491 497 F N 3.875 123.798 119.950 -0.044 0.000 2.423 497 F HA 0.455 4.975 4.527 -0.011 0.000 0.356 497 F C 0.103 175.789 175.800 -0.188 0.000 1.170 497 F CA -2.100 55.827 58.000 -0.121 0.000 1.163 497 F CB -0.108 38.853 39.000 -0.065 0.000 1.318 497 F HN -0.021 nan 8.300 nan 0.000 0.569 498 K N 5.429 125.875 120.400 0.078 0.000 2.110 498 K HA 0.391 4.705 4.320 -0.011 0.000 0.263 498 K C -0.354 176.144 176.600 -0.169 0.000 0.975 498 K CA -0.442 55.868 56.287 0.039 0.000 0.895 498 K CB 1.608 34.129 32.500 0.035 0.000 1.060 498 K HN 0.410 nan 8.250 nan 0.000 0.448 499 F N 1.238 121.296 119.950 0.179 0.000 2.276 499 F HA 0.239 4.760 4.527 -0.011 0.000 0.213 499 F C 0.862 176.722 175.800 0.100 0.000 1.098 499 F CA 0.744 58.831 58.000 0.145 0.000 1.162 499 F CB -0.485 38.577 39.000 0.103 0.000 1.511 499 F HN 0.630 nan 8.300 nan 0.000 0.540 500 K N 0.495 121.084 120.400 0.316 0.000 1.814 500 K HA 0.345 4.658 4.320 -0.011 0.000 0.820 500 K C 0.272 176.967 176.600 0.158 0.000 2.437 500 K CA 0.259 56.660 56.287 0.190 0.000 1.524 500 K CB -2.313 30.273 32.500 0.144 0.000 2.773 500 K HN 2.285 nan 8.250 nan 0.000 0.164 501 A N 0.000 122.894 122.820 0.123 0.000 2.254 501 A HA 0.000 4.313 4.320 -0.011 0.000 0.244 501 A CA 0.000 52.100 52.037 0.106 0.000 0.836 501 A CB 0.000 19.053 19.000 0.088 0.000 0.831 501 A HN 0.000 nan 8.150 nan 0.000 0.486