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 2dw7_1_J DATA FIRST_RESID 2 DATA SEQUENCE SVRIVDVREI TKPISSPIRN AYIDFTKMTT SLVAVVTDVV REGKRVVGYG DATA SEQUENCE FNSNGRYGQG GLIRERFASR ILEADPKKLL NEAGDNLDPD KVWAAMMINE DATA SEQUENCE KPGGHGERSV AVGTIDMAVW DAVAKIAGKP LFRLLAERHG VKANPRVFVY DATA SEQUENCE AAGGYYYPGK GLSMLRGEMR GYLDRGYNVV KMKIGGAPIE EDRMRIEAVL DATA SEQUENCE EEIGKDAQLA VDANGRFNLE TGIAYAKMLR DYPLFWYEEV GDPLDYALQA DATA SEQUENCE ALAEFYPGPM ATGENLFSHQ DARNLLRYGG MRPDRDWLQF DCALSYGLCE DATA SEQUENCE YQRTLEVLKT HGWSPSRCIP HGGHQMSLNI AAGLGLGGNE SYPDLFQPYG DATA SEQUENCE GFPDGVRVEN GHITMPDLPG IGFEGKSDLY KEMKALAE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.596 174.600 -0.006 0.000 1.055 2 S CA 0.000 58.197 58.200 -0.004 0.000 1.107 2 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 3 V N 5.754 125.662 119.914 -0.009 0.000 2.419 3 V HA 0.696 4.816 4.120 -0.000 0.000 0.287 3 V C 0.022 176.108 176.094 -0.013 0.000 1.017 3 V CA -0.563 61.729 62.300 -0.012 0.000 0.844 3 V CB 1.327 33.139 31.823 -0.017 0.000 1.011 3 V HN 0.832 nan 8.190 nan 0.000 0.429 4 R N 3.940 124.433 120.500 -0.012 0.000 2.651 4 R HA 0.628 4.968 4.340 -0.000 0.000 0.278 4 R C -1.425 174.868 176.300 -0.011 0.000 1.010 4 R CA -0.845 55.249 56.100 -0.011 0.000 0.896 4 R CB 2.190 32.486 30.300 -0.007 0.000 1.211 4 R HN 0.670 nan 8.270 nan 0.000 0.456 5 I N 5.129 125.692 120.570 -0.011 0.000 2.256 5 I HA 0.061 4.231 4.170 -0.000 0.000 0.294 5 I C 1.373 177.486 176.117 -0.006 0.000 1.127 5 I CA -0.257 61.036 61.300 -0.011 0.000 1.247 5 I CB 1.377 39.371 38.000 -0.010 0.000 1.460 5 I HN 0.524 nan 8.210 nan 0.000 0.511 6 V N 3.797 123.708 119.914 -0.005 0.000 2.568 6 V HA -0.178 3.941 4.120 -0.000 0.000 0.253 6 V C 0.615 176.710 176.094 0.002 0.000 1.072 6 V CA 1.664 63.963 62.300 -0.001 0.000 1.084 6 V CB -0.717 31.107 31.823 0.001 0.000 0.676 6 V HN 0.815 nan 8.190 nan 0.000 0.469 7 D N -2.558 117.843 120.400 0.002 0.000 2.685 7 D HA 0.310 4.950 4.640 -0.000 0.000 0.236 7 D C -1.569 174.736 176.300 0.009 0.000 1.233 7 D CA -0.268 53.736 54.000 0.007 0.000 0.760 7 D CB 2.265 43.071 40.800 0.010 0.000 1.410 7 D HN -0.196 nan 8.370 nan 0.000 0.439 8 V N 3.375 123.298 119.914 0.016 0.000 2.380 8 V HA 0.527 4.647 4.120 -0.000 0.000 0.286 8 V C 0.132 176.245 176.094 0.031 0.000 1.015 8 V CA -0.622 61.692 62.300 0.024 0.000 0.834 8 V CB 1.291 33.132 31.823 0.030 0.000 1.009 8 V HN 0.379 nan 8.190 nan 0.000 0.428 9 R N 2.815 123.339 120.500 0.039 0.000 2.720 9 R HA 0.771 5.111 4.340 -0.000 0.000 0.272 9 R C -0.621 175.708 176.300 0.048 0.000 0.991 9 R CA -0.735 55.390 56.100 0.042 0.000 1.010 9 R CB 2.205 32.534 30.300 0.048 0.000 1.141 9 R HN 0.631 nan 8.270 nan 0.000 0.494 10 E N 1.935 122.156 120.200 0.036 0.000 2.366 10 E HA 0.332 4.682 4.350 -0.000 0.000 0.278 10 E C -1.785 174.823 176.600 0.013 0.000 0.923 10 E CA -0.881 55.536 56.400 0.028 0.000 0.761 10 E CB 2.234 31.948 29.700 0.024 0.000 1.231 10 E HN 0.348 nan 8.360 nan 0.000 0.443 11 I N 1.920 122.490 120.570 -0.001 0.000 2.534 11 I HA 0.316 4.485 4.170 -0.000 0.000 0.288 11 I C -1.040 175.051 176.117 -0.043 0.000 1.077 11 I CA -0.214 61.077 61.300 -0.016 0.000 1.051 11 I CB 2.150 40.142 38.000 -0.014 0.000 1.234 11 I HN 0.349 nan 8.210 nan 0.000 0.425 12 T N 7.459 121.991 114.554 -0.036 0.000 2.782 12 T HA 0.336 4.686 4.350 -0.000 0.000 0.298 12 T C -0.087 174.580 174.700 -0.055 0.000 0.944 12 T CA -0.512 61.560 62.100 -0.047 0.000 1.001 12 T CB -0.172 68.684 68.868 -0.021 0.000 0.932 12 T HN 0.299 nan 8.240 nan 0.000 0.524 13 K N 4.637 124.967 120.400 -0.117 0.000 2.143 13 K HA 0.411 4.731 4.320 -0.000 0.000 0.272 13 K C -2.691 173.878 176.600 -0.051 0.000 1.001 13 K CA -2.440 53.791 56.287 -0.094 0.000 0.915 13 K CB 1.274 33.645 32.500 -0.215 0.000 1.047 13 K HN 0.245 nan 8.250 nan 0.000 0.458 14 P HA 0.359 nan 4.420 nan 0.000 0.286 14 P C 0.046 177.415 177.300 0.115 0.000 1.261 14 P CA -0.470 62.666 63.100 0.061 0.000 0.821 14 P CB 0.465 32.202 31.700 0.063 0.000 1.013 15 I N -1.841 118.810 120.570 0.135 0.000 3.064 15 I HA 0.268 4.438 4.170 -0.000 0.000 0.323 15 I C -0.146 176.123 176.117 0.255 0.000 1.501 15 I CA -0.534 60.900 61.300 0.223 0.000 0.890 15 I CB 0.315 38.497 38.000 0.303 0.000 1.602 15 I HN 0.079 nan 8.210 nan 0.000 0.586 16 S N 1.284 117.089 115.700 0.176 0.000 2.645 16 S HA 0.867 5.337 4.470 -0.000 0.000 0.266 16 S C 0.250 174.928 174.600 0.131 0.000 1.258 16 S CA 0.139 58.452 58.200 0.187 0.000 0.990 16 S CB 1.589 64.876 63.200 0.144 0.000 0.967 16 S HN 0.715 nan 8.310 nan 0.000 0.556 17 S N -1.280 114.505 115.700 0.141 0.000 2.645 17 S HA 0.409 4.878 4.470 -0.000 0.000 0.268 17 S C -3.265 171.400 174.600 0.108 0.000 1.110 17 S CA -1.087 57.170 58.200 0.095 0.000 0.823 17 S CB 0.540 63.754 63.200 0.024 0.000 1.091 17 S HN 0.394 nan 8.310 nan 0.000 0.466 18 P HA 0.239 nan 4.420 nan 0.000 0.252 18 P C 0.063 177.347 177.300 -0.026 0.000 1.265 18 P CA -0.033 63.027 63.100 -0.066 0.000 0.775 18 P CB -0.154 31.349 31.700 -0.327 0.000 1.128 19 I N 0.720 121.350 120.570 0.100 0.000 2.932 19 I HA -0.053 4.116 4.170 -0.000 0.000 0.295 19 I C 1.040 177.293 176.117 0.227 0.000 1.227 19 I CA 0.934 62.273 61.300 0.064 0.000 1.429 19 I CB -0.261 37.472 38.000 -0.445 0.000 1.339 19 I HN 0.090 nan 8.210 nan 0.000 0.589 20 R N 3.906 124.631 120.500 0.376 0.000 2.663 20 R HA 0.397 4.737 4.340 -0.000 0.000 0.267 20 R C -1.401 175.302 176.300 0.671 0.000 1.038 20 R CA -0.624 55.772 56.100 0.493 0.000 0.886 20 R CB 1.849 32.346 30.300 0.328 0.000 1.249 20 R HN 0.841 nan 8.270 nan 0.000 0.463 21 N N 1.130 120.182 118.700 0.587 0.000 3.167 21 N HA 0.373 5.113 4.740 -0.000 0.000 0.323 21 N C 0.219 175.948 175.510 0.364 0.000 1.478 21 N CA -0.280 53.087 53.050 0.528 0.000 0.753 21 N CB 0.644 39.403 38.487 0.452 0.000 1.721 21 N HN 0.474 nan 8.380 nan 0.000 0.618 22 A N -1.610 121.387 122.820 0.295 0.000 2.076 22 A HA -0.105 4.215 4.320 -0.000 0.000 0.220 22 A C 1.199 178.862 177.584 0.132 0.000 1.160 22 A CA 1.305 53.439 52.037 0.161 0.000 0.653 22 A CB -1.030 18.015 19.000 0.076 0.000 0.801 22 A HN 0.679 nan 8.150 nan 0.000 0.455 23 Y N -2.654 117.703 120.300 0.096 0.000 2.664 23 Y HA 0.473 5.023 4.550 -0.000 0.000 0.278 23 Y C 0.242 176.194 175.900 0.088 0.000 1.130 23 Y CA -0.149 57.994 58.100 0.071 0.000 1.260 23 Y CB 0.701 39.190 38.460 0.048 0.000 1.369 23 Y HN 0.174 nan 8.280 nan 0.000 0.499 24 I N 0.085 120.855 120.570 0.334 0.000 3.042 24 I HA 0.245 4.414 4.170 -0.000 0.000 0.310 24 I C -1.372 174.916 176.117 0.286 0.000 1.117 24 I CA -0.907 60.534 61.300 0.235 0.000 1.003 24 I CB 1.923 39.990 38.000 0.110 0.000 1.228 24 I HN 0.138 nan 8.210 nan 0.000 0.443 25 D N 1.310 121.836 120.400 0.211 0.000 2.575 25 D HA 0.350 4.990 4.640 -0.000 0.000 0.236 25 D C -0.679 175.777 176.300 0.259 0.000 1.075 25 D CA -0.339 53.853 54.000 0.319 0.000 0.860 25 D CB 0.880 41.798 40.800 0.197 0.000 1.475 25 D HN 0.190 nan 8.370 nan 0.000 0.474 26 F N 0.898 120.893 119.950 0.075 0.000 2.701 26 F HA 0.204 4.731 4.527 -0.000 0.000 0.295 26 F C 2.063 177.900 175.800 0.063 0.000 1.165 26 F CA -0.353 57.681 58.000 0.056 0.000 1.399 26 F CB -0.466 38.563 39.000 0.049 0.000 0.996 26 F HN 0.388 nan 8.300 nan 0.000 0.513 27 T N -0.165 114.501 114.554 0.187 0.000 2.685 27 T HA -0.191 4.159 4.350 -0.000 0.000 0.268 27 T C 1.828 176.604 174.700 0.126 0.000 1.034 27 T CA 1.543 63.721 62.100 0.129 0.000 1.149 27 T CB -0.010 68.913 68.868 0.091 0.000 0.860 27 T HN 0.066 nan 8.240 nan 0.000 0.449 28 K N -0.042 120.449 120.400 0.152 0.000 2.478 28 K HA 0.331 4.651 4.320 -0.000 0.000 0.205 28 K C 0.084 176.842 176.600 0.265 0.000 1.033 28 K CA -0.329 56.066 56.287 0.178 0.000 1.091 28 K CB 0.174 32.767 32.500 0.156 0.000 0.844 28 K HN 0.278 nan 8.250 nan 0.000 0.507 29 M N 2.364 122.057 119.600 0.156 0.000 2.251 29 M HA -0.032 4.448 4.480 -0.000 0.000 0.343 29 M C 0.249 176.591 176.300 0.071 0.000 1.245 29 M CA 0.645 55.937 55.300 -0.012 0.000 1.061 29 M CB 0.187 32.773 32.600 -0.022 0.000 1.723 29 M HN 0.322 nan 8.290 nan 0.000 0.449 30 T N 0.842 115.418 114.554 0.037 0.000 2.804 30 T HA 0.864 5.213 4.350 -0.000 0.000 0.290 30 T C -0.474 174.196 174.700 -0.051 0.000 1.099 30 T CA -0.795 61.327 62.100 0.037 0.000 1.011 30 T CB 1.826 70.751 68.868 0.096 0.000 1.291 30 T HN 0.738 nan 8.240 nan 0.000 0.523 31 T N -0.381 114.116 114.554 -0.095 0.000 2.885 31 T HA 0.581 4.931 4.350 -0.000 0.000 0.322 31 T C -1.397 173.206 174.700 -0.162 0.000 1.387 31 T CA -0.539 61.473 62.100 -0.147 0.000 1.041 31 T CB 1.710 70.435 68.868 -0.239 0.000 1.287 31 T HN 0.733 nan 8.240 nan 0.000 0.491 32 S N 2.414 118.050 115.700 -0.108 0.000 2.457 32 S HA 0.637 5.106 4.470 -0.000 0.000 0.289 32 S C -0.754 173.804 174.600 -0.071 0.000 1.163 32 S CA -0.584 57.568 58.200 -0.081 0.000 1.078 32 S CB 0.852 64.030 63.200 -0.036 0.000 0.987 32 S HN 0.624 nan 8.310 nan 0.000 0.482 33 L N 5.846 127.017 121.223 -0.087 0.000 2.272 33 L HA 0.645 4.985 4.340 -0.000 0.000 0.289 33 L C -0.916 175.980 176.870 0.044 0.000 1.032 33 L CA -0.167 54.654 54.840 -0.033 0.000 0.810 33 L CB 0.992 42.992 42.059 -0.099 0.000 1.205 33 L HN 0.415 nan 8.230 nan 0.000 0.422 34 V N 4.166 124.141 119.914 0.103 0.000 2.715 34 V HA 0.916 5.035 4.120 -0.000 0.000 0.310 34 V C -0.188 176.021 176.094 0.191 0.000 1.054 34 V CA -0.446 61.922 62.300 0.113 0.000 0.928 34 V CB 1.687 33.557 31.823 0.079 0.000 1.007 34 V HN 0.936 nan 8.190 nan 0.000 0.437 35 A N 3.239 126.146 122.820 0.144 0.000 2.359 35 A HA 0.787 5.107 4.320 -0.000 0.000 0.303 35 A C -1.134 176.451 177.584 0.001 0.000 1.066 35 A CA -0.472 51.624 52.037 0.098 0.000 0.730 35 A CB 1.717 20.831 19.000 0.189 0.000 1.211 35 A HN 0.630 nan 8.150 nan 0.000 0.439 36 V N 3.907 123.778 119.914 -0.071 0.000 2.294 36 V HA 0.254 4.374 4.120 -0.000 0.000 0.272 36 V C -0.099 175.945 176.094 -0.084 0.000 1.027 36 V CA -0.385 61.886 62.300 -0.048 0.000 0.823 36 V CB 1.117 32.923 31.823 -0.028 0.000 1.030 36 V HN 0.639 nan 8.190 nan 0.000 0.457 37 V N 5.373 125.258 119.914 -0.047 0.000 2.461 37 V HA 0.451 4.571 4.120 -0.000 0.000 0.275 37 V C 0.764 176.843 176.094 -0.025 0.000 1.047 37 V CA -0.089 62.188 62.300 -0.039 0.000 0.955 37 V CB 1.412 33.229 31.823 -0.009 0.000 0.988 37 V HN 0.976 nan 8.190 nan 0.000 0.471 38 T N 0.208 114.746 114.554 -0.026 0.000 2.919 38 T HA 0.440 4.790 4.350 -0.000 0.000 0.282 38 T C 0.359 175.055 174.700 -0.006 0.000 1.020 38 T CA -0.214 61.876 62.100 -0.017 0.000 0.994 38 T CB 1.837 70.692 68.868 -0.020 0.000 1.180 38 T HN 0.659 nan 8.240 nan 0.000 0.566 39 D N -0.661 119.737 120.400 -0.004 0.000 2.398 39 D HA 0.136 4.776 4.640 -0.000 0.000 0.210 39 D C 0.328 176.630 176.300 0.002 0.000 1.094 39 D CA -0.270 53.731 54.000 0.001 0.000 0.839 39 D CB -0.451 40.349 40.800 0.001 0.000 0.963 39 D HN 0.348 nan 8.370 nan 0.000 0.506 40 V N 1.093 121.007 119.914 -0.000 0.000 2.686 40 V HA 0.213 4.333 4.120 -0.000 0.000 0.295 40 V C 0.307 176.405 176.094 0.008 0.000 1.055 40 V CA -0.755 61.546 62.300 0.001 0.000 1.050 40 V CB 1.802 33.624 31.823 -0.003 0.000 0.984 40 V HN 0.112 nan 8.190 nan 0.000 0.482 41 V N 6.905 126.825 119.914 0.010 0.000 2.448 41 V HA 0.670 4.790 4.120 -0.000 0.000 0.295 41 V C -0.465 175.638 176.094 0.016 0.000 1.025 41 V CA -0.539 61.771 62.300 0.016 0.000 0.859 41 V CB 1.440 33.273 31.823 0.017 0.000 0.988 41 V HN 0.876 nan 8.190 nan 0.000 0.431 42 R N 4.951 125.463 120.500 0.021 0.000 2.532 42 R HA 0.479 4.819 4.340 -0.000 0.000 0.297 42 R C -0.581 175.734 176.300 0.025 0.000 0.984 42 R CA -0.474 55.638 56.100 0.019 0.000 0.884 42 R CB 1.667 31.977 30.300 0.018 0.000 1.182 42 R HN 0.856 nan 8.270 nan 0.000 0.442 43 E N 0.999 121.212 120.200 0.021 0.000 2.416 43 E HA -0.192 4.158 4.350 -0.000 0.000 0.249 43 E C 0.635 177.252 176.600 0.029 0.000 1.124 43 E CA 1.069 57.483 56.400 0.024 0.000 0.732 43 E CB -1.643 28.073 29.700 0.027 0.000 1.286 43 E HN 1.146 nan 8.360 nan 0.000 0.394 44 G N 0.072 108.888 108.800 0.025 0.000 2.225 44 G HA2 -0.402 3.558 3.960 -0.000 0.000 0.272 44 G HA3 -0.402 3.558 3.960 -0.000 0.000 0.272 44 G C 0.295 175.216 174.900 0.034 0.000 0.996 44 G CA 1.455 46.571 45.100 0.027 0.000 0.710 44 G HN 0.378 nan 8.290 nan 0.000 0.522 45 K N 0.164 120.588 120.400 0.040 0.000 2.324 45 K HA 0.469 4.789 4.320 -0.000 0.000 0.253 45 K C 0.913 177.542 176.600 0.049 0.000 0.932 45 K CA -1.233 55.085 56.287 0.052 0.000 0.799 45 K CB 0.955 33.496 32.500 0.069 0.000 1.154 45 K HN 0.382 nan 8.250 nan 0.000 0.425 46 R N 2.140 122.669 120.500 0.049 0.000 2.537 46 R HA 0.132 4.472 4.340 -0.000 0.000 0.280 46 R C -0.255 176.070 176.300 0.043 0.000 1.058 46 R CA -0.592 55.531 56.100 0.038 0.000 1.057 46 R CB 0.784 31.104 30.300 0.034 0.000 0.973 46 R HN 0.259 nan 8.270 nan 0.000 0.438 47 V N 4.622 124.551 119.914 0.025 0.000 2.488 47 V HA 0.295 4.415 4.120 -0.000 0.000 0.277 47 V C -0.554 175.528 176.094 -0.020 0.000 1.046 47 V CA -0.245 62.066 62.300 0.017 0.000 0.986 47 V CB 1.184 33.013 31.823 0.009 0.000 0.989 47 V HN 0.629 nan 8.190 nan 0.000 0.475 48 V N 6.422 126.302 119.914 -0.057 0.000 2.588 48 V HA 0.699 4.819 4.120 -0.000 0.000 0.304 48 V C 0.653 176.503 176.094 -0.406 0.000 1.042 48 V CA -0.050 62.117 62.300 -0.223 0.000 0.877 48 V CB 1.632 33.299 31.823 -0.260 0.000 0.996 48 V HN 1.071 nan 8.190 nan 0.000 0.425 49 G N 2.842 111.436 108.800 -0.343 0.000 2.377 49 G HA2 0.611 4.571 3.960 -0.000 0.000 0.299 49 G HA3 0.611 4.571 3.960 -0.000 0.000 0.299 49 G C -1.519 173.177 174.900 -0.340 0.000 1.150 49 G CA -0.107 44.861 45.100 -0.219 0.000 0.847 49 G HN 0.463 nan 8.290 nan 0.000 0.501 50 Y N -0.333 120.136 120.300 0.283 0.000 2.570 50 Y HA 0.778 5.328 4.550 -0.000 0.000 0.345 50 Y C 0.677 176.756 175.900 0.298 0.000 1.014 50 Y CA -0.428 57.826 58.100 0.256 0.000 1.063 50 Y CB 2.809 41.418 38.460 0.248 0.000 1.272 50 Y HN 0.916 nan 8.280 nan 0.000 0.477 51 G N 0.646 109.639 108.800 0.322 0.000 2.547 51 G HA2 0.604 4.564 3.960 -0.000 0.000 0.291 51 G HA3 0.604 4.564 3.960 -0.000 0.000 0.291 51 G C -2.151 172.804 174.900 0.092 0.000 1.471 51 G CA -0.864 44.319 45.100 0.138 0.000 0.798 51 G HN 0.671 nan 8.290 nan 0.000 0.504 52 F N -0.789 119.127 119.950 -0.056 0.000 2.693 52 F HA 0.650 5.177 4.527 -0.000 0.000 0.309 52 F C -0.708 175.007 175.800 -0.141 0.000 1.129 52 F CA -1.632 56.288 58.000 -0.134 0.000 0.948 52 F CB 1.265 40.137 39.000 -0.213 0.000 1.315 52 F HN 0.613 nan 8.300 nan 0.000 0.447 53 N N 1.155 119.886 118.700 0.052 0.000 2.509 53 N HA 0.331 5.070 4.740 -0.000 0.000 0.287 53 N C -0.603 174.958 175.510 0.086 0.000 1.121 53 N CA -0.407 52.625 53.050 -0.030 0.000 0.977 53 N CB 1.728 40.175 38.487 -0.067 0.000 1.167 53 N HN 0.703 nan 8.380 nan 0.000 0.476 54 S N 0.842 116.592 115.700 0.083 0.000 2.572 54 S HA -0.024 4.446 4.470 -0.000 0.000 0.267 54 S C 0.725 175.319 174.600 -0.010 0.000 1.361 54 S CA -0.681 57.612 58.200 0.154 0.000 1.009 54 S CB -0.006 63.389 63.200 0.325 0.000 0.888 54 S HN 0.803 nan 8.310 nan 0.000 0.553 55 N N 0.102 118.683 118.700 -0.199 0.000 2.444 55 N HA 0.273 5.012 4.740 -0.000 0.000 0.255 55 N C 0.958 176.390 175.510 -0.131 0.000 1.255 55 N CA 0.351 53.161 53.050 -0.401 0.000 0.933 55 N CB 0.441 38.208 38.487 -1.201 0.000 1.143 55 N HN 0.841 nan 8.380 nan 0.000 0.453 56 G N 0.689 109.332 108.800 -0.261 0.000 2.308 56 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.221 56 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.221 56 G C 0.849 175.520 174.900 -0.380 0.000 1.032 56 G CA -0.089 44.824 45.100 -0.311 0.000 0.623 56 G HN 0.582 nan 8.290 nan 0.000 0.506 57 R N -0.149 120.183 120.500 -0.280 0.000 2.397 57 R HA 0.487 4.827 4.340 -0.000 0.000 0.241 57 R C 0.347 176.626 176.300 -0.035 0.000 0.914 57 R CA -0.108 55.893 56.100 -0.166 0.000 1.071 57 R CB -0.398 29.793 30.300 -0.181 0.000 1.116 57 R HN 0.787 nan 8.270 nan 0.000 0.524 58 Y N -0.917 119.311 120.300 -0.120 0.000 2.507 58 Y HA -0.197 4.353 4.550 -0.000 0.000 0.021 58 Y C 1.115 176.956 175.900 -0.098 0.000 1.703 58 Y CA 0.458 58.497 58.100 -0.102 0.000 1.418 58 Y CB -1.226 37.180 38.460 -0.091 0.000 2.064 58 Y HN 0.228 nan 8.280 nan 0.000 0.254 59 G N 0.768 109.629 108.800 0.103 0.000 2.606 59 G HA2 0.439 4.399 3.960 -0.000 0.000 0.252 59 G HA3 0.439 4.399 3.960 -0.000 0.000 0.252 59 G C -0.231 174.678 174.900 0.014 0.000 1.206 59 G CA -0.545 44.566 45.100 0.018 0.000 0.861 59 G HN 0.422 nan 8.290 nan 0.000 0.561 60 Q N 0.906 120.701 119.800 -0.009 0.000 2.217 60 Q HA 0.194 4.533 4.340 -0.000 0.000 0.340 60 Q C 1.638 177.646 176.000 0.015 0.000 0.893 60 Q CA 0.006 55.807 55.803 -0.002 0.000 1.142 60 Q CB 0.747 29.471 28.738 -0.024 0.000 1.288 60 Q HN 0.712 nan 8.270 nan 0.000 0.426 61 G N 0.816 109.621 108.800 0.008 0.000 2.476 61 G HA2 -0.286 3.673 3.960 -0.000 0.000 0.218 61 G HA3 -0.286 3.673 3.960 -0.000 0.000 0.218 61 G C 1.256 176.168 174.900 0.020 0.000 1.164 61 G CA 1.101 46.208 45.100 0.012 0.000 0.768 61 G HN 0.514 nan 8.290 nan 0.000 0.560 62 G N 0.948 109.756 108.800 0.013 0.000 2.514 62 G HA2 -0.225 3.734 3.960 -0.000 0.000 0.217 62 G HA3 -0.225 3.734 3.960 -0.000 0.000 0.217 62 G C 1.841 176.758 174.900 0.028 0.000 1.198 62 G CA 0.957 46.063 45.100 0.010 0.000 0.780 62 G HN 0.422 nan 8.290 nan 0.000 0.565 63 L N 0.160 121.423 121.223 0.067 0.000 2.042 63 L HA -0.065 4.275 4.340 -0.000 0.000 0.210 63 L C 2.926 179.936 176.870 0.233 0.000 1.076 63 L CA 0.784 55.715 54.840 0.151 0.000 0.749 63 L CB -0.382 41.838 42.059 0.269 0.000 0.893 63 L HN 0.231 nan 8.230 nan 0.000 0.432 64 I N -0.801 119.884 120.570 0.192 0.000 2.226 64 I HA -0.296 3.874 4.170 -0.000 0.000 0.245 64 I C 2.771 178.952 176.117 0.107 0.000 1.100 64 I CA 1.257 62.668 61.300 0.185 0.000 1.374 64 I CB -0.294 37.762 38.000 0.094 0.000 1.057 64 I HN 0.229 nan 8.210 nan 0.000 0.413 65 R N 0.858 121.389 120.500 0.052 0.000 2.065 65 R HA -0.110 4.230 4.340 -0.000 0.000 0.224 65 R C 2.197 178.485 176.300 -0.020 0.000 1.161 65 R CA 1.421 57.530 56.100 0.015 0.000 0.923 65 R CB -0.417 29.887 30.300 0.005 0.000 0.822 65 R HN 0.326 nan 8.270 nan 0.000 0.437 66 E N -0.103 120.074 120.200 -0.039 0.000 2.273 66 E HA -0.197 4.153 4.350 -0.000 0.000 0.198 66 E C 1.794 178.304 176.600 -0.150 0.000 1.002 66 E CA 1.136 57.489 56.400 -0.078 0.000 0.828 66 E CB 0.141 29.799 29.700 -0.070 0.000 0.747 66 E HN 0.251 nan 8.360 nan 0.000 0.491 67 R N -1.145 119.216 120.500 -0.233 0.000 3.069 67 R HA 0.153 4.493 4.340 -0.000 0.000 0.141 67 R C 1.988 178.057 176.300 -0.385 0.000 1.845 67 R CA 0.040 55.874 56.100 -0.444 0.000 1.419 67 R CB -0.604 29.143 30.300 -0.920 0.000 1.346 67 R HN 0.008 nan 8.270 nan 0.000 0.467 68 F N 2.108 122.034 119.950 -0.040 0.000 2.087 68 F HA -0.209 4.318 4.527 -0.000 0.000 0.299 68 F C 2.590 178.367 175.800 -0.037 0.000 1.100 68 F CA 1.750 59.721 58.000 -0.048 0.000 1.226 68 F CB -0.963 38.008 39.000 -0.049 0.000 0.983 68 F HN 0.260 nan 8.300 nan 0.000 0.479 69 A N -0.926 121.973 122.820 0.131 0.000 1.898 69 A HA -0.179 4.141 4.320 -0.000 0.000 0.216 69 A C 2.392 179.991 177.584 0.024 0.000 1.181 69 A CA 1.829 53.908 52.037 0.070 0.000 0.620 69 A CB -1.296 17.738 19.000 0.055 0.000 0.819 69 A HN 0.333 nan 8.150 nan 0.000 0.442 70 S N -0.544 115.152 115.700 -0.007 0.000 2.374 70 S HA -0.236 4.234 4.470 -0.000 0.000 0.227 70 S C 2.182 176.766 174.600 -0.027 0.000 1.037 70 S CA 1.825 60.008 58.200 -0.028 0.000 1.024 70 S CB -0.326 62.840 63.200 -0.057 0.000 0.861 70 S HN 0.623 nan 8.310 nan 0.000 0.456 71 R N 0.173 120.653 120.500 -0.034 0.000 2.092 71 R HA 0.007 4.347 4.340 -0.000 0.000 0.231 71 R C 2.188 178.485 176.300 -0.004 0.000 1.119 71 R CA 1.434 57.518 56.100 -0.026 0.000 0.970 71 R CB -0.314 29.966 30.300 -0.033 0.000 0.864 71 R HN 0.405 nan 8.270 nan 0.000 0.440 72 I N 0.956 121.533 120.570 0.012 0.000 2.179 72 I HA -0.237 3.933 4.170 -0.000 0.000 0.242 72 I C 2.224 178.344 176.117 0.005 0.000 1.088 72 I CA 1.557 62.866 61.300 0.014 0.000 1.357 72 I CB -1.038 36.977 38.000 0.025 0.000 1.051 72 I HN 0.181 nan 8.210 nan 0.000 0.409 73 L N 0.158 121.383 121.223 0.003 0.000 2.141 73 L HA -0.135 4.205 4.340 -0.000 0.000 0.209 73 L C 2.212 179.079 176.870 -0.005 0.000 1.094 73 L CA 1.104 55.944 54.840 -0.001 0.000 0.763 73 L CB -0.568 41.491 42.059 -0.000 0.000 0.908 73 L HN 0.255 nan 8.230 nan 0.000 0.437 74 E N 0.449 120.644 120.200 -0.008 0.000 2.427 74 E HA 0.079 4.429 4.350 -0.000 0.000 0.196 74 E C 0.928 177.523 176.600 -0.009 0.000 1.028 74 E CA 0.049 56.443 56.400 -0.011 0.000 0.864 74 E CB 0.156 29.845 29.700 -0.018 0.000 0.813 74 E HN 0.440 nan 8.360 nan 0.000 0.514 75 A N 1.599 124.415 122.820 -0.006 0.000 2.366 75 A HA 0.018 4.338 4.320 -0.000 0.000 0.249 75 A C 0.042 177.624 177.584 -0.004 0.000 1.084 75 A CA -0.400 51.635 52.037 -0.004 0.000 0.794 75 A CB 0.375 19.375 19.000 -0.000 0.000 1.034 75 A HN -0.020 nan 8.150 nan 0.000 0.491 76 D N 1.538 121.936 120.400 -0.003 0.000 2.359 76 D HA 0.185 4.825 4.640 -0.000 0.000 0.250 76 D C -1.144 175.154 176.300 -0.003 0.000 1.264 76 D CA -1.876 52.122 54.000 -0.003 0.000 0.911 76 D CB 0.789 41.588 40.800 -0.002 0.000 1.056 76 D HN 0.191 nan 8.370 nan 0.000 0.499 77 P HA -0.212 nan 4.420 nan 0.000 0.218 77 P C 0.778 178.074 177.300 -0.007 0.000 1.146 77 P CA 1.116 64.212 63.100 -0.006 0.000 0.820 77 P CB 0.328 32.024 31.700 -0.007 0.000 0.778 78 K N -0.224 120.172 120.400 -0.006 0.000 2.504 78 K HA -0.026 4.294 4.320 -0.000 0.000 0.195 78 K C 1.626 178.222 176.600 -0.006 0.000 1.036 78 K CA 0.755 57.038 56.287 -0.006 0.000 0.984 78 K CB -0.050 32.447 32.500 -0.004 0.000 0.788 78 K HN 0.212 nan 8.250 nan 0.000 0.488 79 K N 0.347 120.744 120.400 -0.004 0.000 2.399 79 K HA 0.187 4.507 4.320 -0.000 0.000 0.204 79 K C 0.443 177.042 176.600 -0.002 0.000 1.023 79 K CA 0.012 56.298 56.287 -0.002 0.000 1.127 79 K CB 0.668 33.169 32.500 0.002 0.000 0.856 79 K HN 0.032 nan 8.250 nan 0.000 0.514 80 L N 1.262 122.481 121.223 -0.008 0.000 3.014 80 L HA 0.321 4.661 4.340 -0.000 0.000 0.263 80 L C -0.258 176.597 176.870 -0.026 0.000 1.207 80 L CA -0.108 54.725 54.840 -0.013 0.000 1.017 80 L CB 0.225 42.276 42.059 -0.013 0.000 1.360 80 L HN 0.018 nan 8.230 nan 0.000 0.560 81 L N -0.225 120.984 121.223 -0.023 0.000 2.332 81 L HA 0.441 4.781 4.340 -0.000 0.000 0.269 81 L C 0.093 176.945 176.870 -0.029 0.000 1.016 81 L CA -0.987 53.836 54.840 -0.029 0.000 0.809 81 L CB 1.163 43.208 42.059 -0.022 0.000 1.280 81 L HN 0.145 nan 8.230 nan 0.000 0.447 82 N N -0.387 118.293 118.700 -0.034 0.000 2.322 82 N HA 0.027 4.767 4.740 -0.000 0.000 0.270 82 N C 0.545 176.044 175.510 -0.019 0.000 1.286 82 N CA -0.456 52.576 53.050 -0.030 0.000 0.948 82 N CB 0.293 38.760 38.487 -0.033 0.000 1.164 82 N HN 0.454 nan 8.380 nan 0.000 0.551 83 E N -0.556 119.634 120.200 -0.016 0.000 2.038 83 E HA -0.211 4.139 4.350 -0.000 0.000 0.195 83 E C 1.800 178.394 176.600 -0.010 0.000 1.000 83 E CA 1.935 58.328 56.400 -0.011 0.000 0.803 83 E CB -0.829 28.866 29.700 -0.009 0.000 0.750 83 E HN 0.727 nan 8.360 nan 0.000 0.448 84 A N -0.033 122.781 122.820 -0.010 0.000 2.067 84 A HA 0.034 4.353 4.320 -0.000 0.000 0.219 84 A C 1.873 179.451 177.584 -0.010 0.000 1.158 84 A CA 1.636 53.668 52.037 -0.009 0.000 0.661 84 A CB -0.547 18.448 19.000 -0.008 0.000 0.801 84 A HN 0.369 nan 8.150 nan 0.000 0.452 85 G N -0.035 108.757 108.800 -0.013 0.000 2.153 85 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.252 85 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.252 85 G C 0.218 175.110 174.900 -0.013 0.000 0.994 85 G CA 1.123 46.215 45.100 -0.013 0.000 0.698 85 G HN 0.901 nan 8.290 nan 0.000 0.521 86 D N -1.004 119.388 120.400 -0.014 0.000 2.369 86 D HA 0.297 4.937 4.640 -0.000 0.000 0.211 86 D C 0.673 176.962 176.300 -0.018 0.000 1.077 86 D CA 0.050 54.042 54.000 -0.013 0.000 0.842 86 D CB 0.421 41.216 40.800 -0.009 0.000 0.947 86 D HN 0.284 nan 8.370 nan 0.000 0.509 87 N N -0.276 118.409 118.700 -0.025 0.000 2.823 87 N HA 0.281 5.021 4.740 -0.000 0.000 0.251 87 N C -1.540 173.940 175.510 -0.051 0.000 1.392 87 N CA -0.629 52.399 53.050 -0.036 0.000 0.864 87 N CB 1.476 39.941 38.487 -0.037 0.000 1.481 87 N HN -0.067 nan 8.380 nan 0.000 0.508 88 L N 0.782 121.964 121.223 -0.068 0.000 2.439 88 L HA 0.225 4.565 4.340 -0.000 0.000 0.269 88 L C 0.359 177.152 176.870 -0.128 0.000 1.179 88 L CA -0.159 54.629 54.840 -0.087 0.000 0.828 88 L CB 0.383 42.383 42.059 -0.097 0.000 1.106 88 L HN 0.472 nan 8.230 nan 0.000 0.467 89 D N 3.469 123.798 120.400 -0.118 0.000 2.412 89 D HA 0.219 4.859 4.640 -0.000 0.000 0.224 89 D C -1.839 174.344 176.300 -0.194 0.000 1.093 89 D CA -2.092 51.822 54.000 -0.143 0.000 0.850 89 D CB 1.897 42.652 40.800 -0.076 0.000 1.046 89 D HN 0.135 nan 8.370 nan 0.000 0.507 90 P HA -0.154 nan 4.420 nan 0.000 0.215 90 P C 0.807 178.026 177.300 -0.134 0.000 1.163 90 P CA 1.103 63.901 63.100 -0.502 0.000 0.894 90 P CB 0.369 31.278 31.700 -1.319 0.000 0.791 91 D N -0.707 119.650 120.400 -0.071 0.000 2.178 91 D HA -0.140 4.500 4.640 -0.000 0.000 0.201 91 D C 1.760 178.140 176.300 0.133 0.000 0.980 91 D CA 1.099 55.139 54.000 0.068 0.000 0.842 91 D CB -0.221 40.592 40.800 0.021 0.000 0.948 91 D HN 0.313 nan 8.370 nan 0.000 0.472 92 K N 0.487 120.919 120.400 0.054 0.000 2.103 92 K HA -0.044 4.276 4.320 -0.000 0.000 0.204 92 K C 2.253 178.903 176.600 0.082 0.000 1.052 92 K CA 0.429 56.754 56.287 0.062 0.000 0.945 92 K CB 0.089 32.598 32.500 0.016 0.000 0.722 92 K HN -0.022 nan 8.250 nan 0.000 0.443 93 V N 0.157 120.108 119.914 0.062 0.000 2.358 93 V HA -0.224 3.895 4.120 -0.000 0.000 0.246 93 V C 1.892 178.064 176.094 0.131 0.000 1.047 93 V CA 1.535 63.873 62.300 0.063 0.000 1.035 93 V CB -0.486 31.349 31.823 0.019 0.000 0.658 93 V HN 0.452 nan 8.190 nan 0.000 0.452 94 W N 1.004 122.313 121.300 0.015 0.000 2.354 94 W HA -0.212 4.448 4.660 -0.000 0.000 0.315 94 W C 2.540 179.099 176.519 0.067 0.000 1.206 94 W CA 2.380 59.762 57.345 0.061 0.000 1.290 94 W CB -0.408 29.100 29.460 0.081 0.000 1.152 94 W HN 0.183 nan 8.180 nan 0.000 0.489 95 A N 0.484 123.535 122.820 0.385 0.000 1.940 95 A HA -0.141 4.179 4.320 -0.000 0.000 0.219 95 A C 2.039 179.654 177.584 0.052 0.000 1.176 95 A CA 2.637 54.813 52.037 0.232 0.000 0.631 95 A CB -1.555 17.578 19.000 0.221 0.000 0.814 95 A HN 0.428 nan 8.150 nan 0.000 0.446 96 A N 0.500 123.350 122.820 0.051 0.000 1.908 96 A HA -0.157 4.163 4.320 -0.000 0.000 0.218 96 A C 2.257 179.834 177.584 -0.010 0.000 1.181 96 A CA 2.031 54.078 52.037 0.018 0.000 0.627 96 A CB -0.666 18.348 19.000 0.024 0.000 0.818 96 A HN 0.855 nan 8.150 nan 0.000 0.445 97 M N -3.260 116.320 119.600 -0.033 0.000 2.595 97 M HA 0.257 4.736 4.480 -0.000 0.000 0.248 97 M C 1.050 177.359 176.300 0.016 0.000 1.119 97 M CA 0.901 56.211 55.300 0.017 0.000 1.079 97 M CB 0.070 32.717 32.600 0.077 0.000 1.472 97 M HN 0.105 nan 8.290 nan 0.000 0.501 98 M N 2.137 121.637 119.600 -0.166 0.000 2.371 98 M HA 0.380 4.860 4.480 -0.000 0.000 0.246 98 M C 0.581 176.841 176.300 -0.068 0.000 1.103 98 M CA -0.384 54.803 55.300 -0.189 0.000 1.010 98 M CB -0.556 31.699 32.600 -0.575 0.000 1.457 98 M HN 0.417 nan 8.290 nan 0.000 0.486 99 I N -0.340 120.206 120.570 -0.039 0.000 2.648 99 I HA 0.113 4.283 4.170 -0.000 0.000 0.284 99 I C 0.165 176.266 176.117 -0.027 0.000 1.153 99 I CA 0.015 61.303 61.300 -0.020 0.000 1.426 99 I CB 0.204 38.195 38.000 -0.016 0.000 1.381 99 I HN 0.290 nan 8.210 nan 0.000 0.571 100 N N 2.186 120.876 118.700 -0.017 0.000 2.776 100 N HA -0.165 4.575 4.740 -0.000 0.000 0.250 100 N C -0.800 174.698 175.510 -0.019 0.000 1.112 100 N CA 0.915 53.951 53.050 -0.022 0.000 0.733 100 N CB -1.000 37.463 38.487 -0.040 0.000 1.097 100 N HN 0.723 nan 8.380 nan 0.000 0.558 101 E N 0.958 121.159 120.200 0.002 0.000 2.113 101 E HA 0.272 4.621 4.350 -0.000 0.000 0.273 101 E C 0.339 176.955 176.600 0.026 0.000 0.924 101 E CA -0.345 56.072 56.400 0.030 0.000 0.764 101 E CB 1.340 31.086 29.700 0.077 0.000 1.104 101 E HN 0.138 nan 8.360 nan 0.000 0.406 102 K N 3.261 123.671 120.400 0.016 0.000 2.258 102 K HA 0.235 4.554 4.320 -0.000 0.000 0.264 102 K C -1.802 174.797 176.600 -0.002 0.000 1.007 102 K CA -1.271 55.021 56.287 0.007 0.000 0.941 102 K CB 0.193 32.691 32.500 -0.002 0.000 0.966 102 K HN 0.316 nan 8.250 nan 0.000 0.480 103 P HA 0.020 nan 4.420 nan 0.000 0.271 103 P C 0.307 177.540 177.300 -0.112 0.000 1.244 103 P CA 0.026 63.117 63.100 -0.015 0.000 0.793 103 P CB 0.344 32.059 31.700 0.024 0.000 0.984 104 G N -0.397 108.260 108.800 -0.239 0.000 2.750 104 G HA2 0.168 4.128 3.960 -0.000 0.000 0.228 104 G HA3 0.168 4.128 3.960 -0.000 0.000 0.228 104 G C 0.447 175.045 174.900 -0.503 0.000 1.367 104 G CA 0.330 45.224 45.100 -0.345 0.000 0.871 104 G HN 1.274 nan 8.290 nan 0.000 0.560 105 G N -1.464 107.184 108.800 -0.254 0.000 2.338 105 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.296 105 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.296 105 G C 0.278 175.137 174.900 -0.068 0.000 1.040 105 G CA 1.027 46.059 45.100 -0.114 0.000 1.004 105 G HN 1.602 nan 8.290 nan 0.000 0.509 106 H N 0.336 119.523 119.070 0.195 0.000 3.092 106 H HA 0.508 5.064 4.556 -0.000 0.000 0.263 106 H C 0.944 176.415 175.328 0.237 0.000 1.611 106 H CA 0.824 57.045 56.048 0.287 0.000 1.457 106 H CB 0.362 30.336 29.762 0.353 0.000 1.731 106 H HN 0.836 nan 8.280 nan 0.000 0.532 107 G N 0.787 109.688 108.800 0.169 0.000 2.667 107 G HA2 0.292 4.251 3.960 -0.000 0.000 0.294 107 G HA3 0.292 4.251 3.960 -0.000 0.000 0.294 107 G C -0.228 174.608 174.900 -0.107 0.000 1.467 107 G CA -0.650 44.443 45.100 -0.011 0.000 0.852 107 G HN 0.215 nan 8.290 nan 0.000 0.521 108 E N -0.578 119.484 120.200 -0.230 0.000 4.234 108 E HA -0.372 3.978 4.350 -0.000 0.000 0.187 108 E C 2.138 178.631 176.600 -0.178 0.000 1.237 108 E CA 2.296 58.599 56.400 -0.160 0.000 2.362 108 E CB -1.019 28.649 29.700 -0.054 0.000 1.813 108 E HN 0.922 nan 8.360 nan 0.000 0.402 109 R N 1.876 122.312 120.500 -0.107 0.000 2.148 109 R HA 0.029 4.369 4.340 -0.000 0.000 0.227 109 R C 2.201 178.214 176.300 -0.480 0.000 1.103 109 R CA 2.179 58.194 56.100 -0.142 0.000 0.983 109 R CB -0.516 29.888 30.300 0.172 0.000 0.874 109 R HN 0.358 nan 8.270 nan 0.000 0.451 110 S N 0.571 115.902 115.700 -0.614 0.000 2.423 110 S HA -0.042 4.428 4.470 -0.000 0.000 0.231 110 S C 1.972 176.155 174.600 -0.695 0.000 1.014 110 S CA 0.926 58.398 58.200 -1.213 0.000 0.965 110 S CB -0.182 62.372 63.200 -1.077 0.000 0.785 110 S HN 0.170 nan 8.310 nan 0.000 0.495 111 V N 2.124 121.734 119.914 -0.507 0.000 2.407 111 V HA 0.052 4.172 4.120 -0.000 0.000 0.245 111 V C 3.103 179.034 176.094 -0.271 0.000 1.041 111 V CA 1.309 63.396 62.300 -0.355 0.000 1.040 111 V CB -1.399 30.237 31.823 -0.313 0.000 0.671 111 V HN 0.626 nan 8.190 nan 0.000 0.455 112 A N 0.214 122.857 122.820 -0.294 0.000 1.858 112 A HA -0.160 4.160 4.320 -0.000 0.000 0.216 112 A C 2.388 179.781 177.584 -0.318 0.000 1.190 112 A CA 2.206 54.093 52.037 -0.249 0.000 0.617 112 A CB -0.780 18.094 19.000 -0.209 0.000 0.827 112 A HN 0.309 nan 8.150 nan 0.000 0.443 113 V N 0.021 119.618 119.914 -0.528 0.000 2.343 113 V HA -0.168 3.952 4.120 -0.000 0.000 0.247 113 V C 2.826 178.870 176.094 -0.084 0.000 1.051 113 V CA 1.915 63.992 62.300 -0.372 0.000 1.036 113 V CB -1.531 30.072 31.823 -0.367 0.000 0.654 113 V HN 0.628 nan 8.190 nan 0.000 0.451 114 G N -0.953 107.787 108.800 -0.100 0.000 2.440 114 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.218 114 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.218 114 G C 1.796 176.689 174.900 -0.012 0.000 1.154 114 G CA 1.646 46.750 45.100 0.006 0.000 0.767 114 G HN 0.454 nan 8.290 nan 0.000 0.552 115 T N 0.111 114.622 114.554 -0.071 0.000 2.904 115 T HA 0.051 4.401 4.350 -0.000 0.000 0.267 115 T C 2.429 177.132 174.700 0.004 0.000 1.059 115 T CA 0.864 62.927 62.100 -0.063 0.000 1.137 115 T CB -0.206 68.619 68.868 -0.072 0.000 0.879 115 T HN 0.271 nan 8.240 nan 0.000 0.467 116 I N 1.242 121.821 120.570 0.014 0.000 2.286 116 I HA -0.088 4.082 4.170 -0.000 0.000 0.245 116 I C 2.563 178.747 176.117 0.111 0.000 1.104 116 I CA 1.510 62.842 61.300 0.054 0.000 1.397 116 I CB -0.389 37.633 38.000 0.037 0.000 1.072 116 I HN 0.381 nan 8.210 nan 0.000 0.417 117 D N 1.252 121.749 120.400 0.162 0.000 2.149 117 D HA -0.276 4.364 4.640 -0.000 0.000 0.198 117 D C 2.246 178.755 176.300 0.349 0.000 0.990 117 D CA 1.519 55.702 54.000 0.305 0.000 0.839 117 D CB -0.006 41.045 40.800 0.419 0.000 0.948 117 D HN 0.299 nan 8.370 nan 0.000 0.460 118 M N 0.500 120.224 119.600 0.207 0.000 2.065 118 M HA -0.201 4.279 4.480 -0.000 0.000 0.259 118 M C 2.295 178.732 176.300 0.228 0.000 1.069 118 M CA 2.097 57.499 55.300 0.170 0.000 1.110 118 M CB -0.118 32.490 32.600 0.014 0.000 1.328 118 M HN 0.091 nan 8.290 nan 0.000 0.405 119 A N -0.543 122.388 122.820 0.185 0.000 1.933 119 A HA -0.111 4.209 4.320 -0.000 0.000 0.218 119 A C 2.030 179.691 177.584 0.127 0.000 1.175 119 A CA 1.788 53.926 52.037 0.168 0.000 0.628 119 A CB -1.092 17.976 19.000 0.114 0.000 0.814 119 A HN 0.440 nan 8.150 nan 0.000 0.444 120 V N -2.135 117.850 119.914 0.119 0.000 2.295 120 V HA -0.298 3.822 4.120 -0.000 0.000 0.246 120 V C 2.268 178.372 176.094 0.017 0.000 1.049 120 V CA 1.960 64.278 62.300 0.030 0.000 1.024 120 V CB -1.049 30.763 31.823 -0.019 0.000 0.648 120 V HN 0.802 nan 8.190 nan 0.000 0.447 121 W N 0.289 121.620 121.300 0.051 0.000 2.363 121 W HA -0.139 4.521 4.660 -0.000 0.000 0.296 121 W C 2.348 178.881 176.519 0.024 0.000 1.212 121 W CA 1.546 58.914 57.345 0.038 0.000 1.260 121 W CB -0.457 29.025 29.460 0.037 0.000 1.131 121 W HN 0.317 nan 8.180 nan 0.000 0.530 122 D N -0.093 120.460 120.400 0.255 0.000 2.104 122 D HA -0.199 4.441 4.640 -0.000 0.000 0.194 122 D C 2.187 178.549 176.300 0.103 0.000 0.994 122 D CA 2.149 56.246 54.000 0.162 0.000 0.830 122 D CB -0.459 40.462 40.800 0.201 0.000 0.959 122 D HN -0.002 nan 8.370 nan 0.000 0.452 123 A N -0.092 122.767 122.820 0.064 0.000 1.877 123 A HA -0.112 4.208 4.320 -0.000 0.000 0.216 123 A C 2.593 180.182 177.584 0.008 0.000 1.186 123 A CA 1.756 53.800 52.037 0.013 0.000 0.620 123 A CB -0.967 18.021 19.000 -0.021 0.000 0.822 123 A HN 0.197 nan 8.150 nan 0.000 0.443 124 V N 0.036 119.947 119.914 -0.006 0.000 2.282 124 V HA -0.318 3.801 4.120 -0.000 0.000 0.249 124 V C 3.065 179.170 176.094 0.019 0.000 1.057 124 V CA 2.203 64.485 62.300 -0.030 0.000 1.032 124 V CB -1.340 30.412 31.823 -0.119 0.000 0.645 124 V HN 0.635 nan 8.190 nan 0.000 0.447 125 A N -0.478 122.384 122.820 0.071 0.000 1.902 125 A HA -0.240 4.080 4.320 -0.000 0.000 0.217 125 A C 2.293 179.891 177.584 0.024 0.000 1.181 125 A CA 2.015 54.088 52.037 0.060 0.000 0.623 125 A CB -0.436 18.609 19.000 0.076 0.000 0.818 125 A HN 0.568 nan 8.150 nan 0.000 0.443 126 K N -0.465 119.952 120.400 0.028 0.000 2.057 126 K HA -0.013 4.307 4.320 -0.000 0.000 0.207 126 K C 1.739 178.345 176.600 0.010 0.000 1.049 126 K CA 1.461 57.760 56.287 0.020 0.000 0.931 126 K CB -0.336 32.183 32.500 0.032 0.000 0.714 126 K HN 0.521 nan 8.250 nan 0.000 0.440 127 I N 0.832 121.405 120.570 0.006 0.000 2.361 127 I HA -0.225 3.945 4.170 -0.000 0.000 0.251 127 I C 2.141 178.257 176.117 -0.002 0.000 1.133 127 I CA 0.865 62.165 61.300 -0.001 0.000 1.413 127 I CB -0.186 37.808 38.000 -0.011 0.000 1.073 127 I HN 0.135 nan 8.210 nan 0.000 0.424 128 A N 0.226 123.046 122.820 -0.001 0.000 2.218 128 A HA 0.291 4.611 4.320 -0.000 0.000 0.209 128 A C 1.832 179.412 177.584 -0.007 0.000 1.168 128 A CA 0.695 52.730 52.037 -0.002 0.000 0.804 128 A CB -0.524 18.478 19.000 0.004 0.000 0.834 128 A HN 0.522 nan 8.150 nan 0.000 0.482 129 G N -0.366 108.430 108.800 -0.007 0.000 2.198 129 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.260 129 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.260 129 G C 0.051 174.934 174.900 -0.029 0.000 1.025 129 G CA 0.881 45.974 45.100 -0.012 0.000 0.769 129 G HN 0.627 nan 8.290 nan 0.000 0.507 130 K N -0.502 119.874 120.400 -0.041 0.000 2.400 130 K HA 0.550 4.870 4.320 -0.000 0.000 0.246 130 K C -3.025 173.500 176.600 -0.124 0.000 0.995 130 K CA -2.377 53.859 56.287 -0.086 0.000 0.840 130 K CB 2.432 34.880 32.500 -0.086 0.000 1.293 130 K HN -0.097 nan 8.250 nan 0.000 0.445 131 P HA 0.028 nan 4.420 nan 0.000 0.276 131 P C 0.437 177.548 177.300 -0.314 0.000 1.230 131 P CA -0.398 62.512 63.100 -0.317 0.000 0.776 131 P CB 0.587 31.905 31.700 -0.637 0.000 0.888 132 L N 5.153 126.307 121.223 -0.116 0.000 2.021 132 L HA -0.224 4.115 4.340 -0.000 0.000 0.215 132 L C 1.844 178.700 176.870 -0.024 0.000 1.074 132 L CA 2.161 56.992 54.840 -0.015 0.000 0.760 132 L CB -1.623 40.462 42.059 0.043 0.000 0.889 132 L HN 0.446 nan 8.230 nan 0.000 0.433 133 F N -1.183 118.760 119.950 -0.012 0.000 2.216 133 F HA -0.095 4.432 4.527 -0.000 0.000 0.300 133 F C 2.206 178.010 175.800 0.007 0.000 1.085 133 F CA 0.960 58.949 58.000 -0.019 0.000 1.326 133 F CB -0.899 38.089 39.000 -0.020 0.000 1.027 133 F HN -0.051 nan 8.300 nan 0.000 0.497 134 R N 0.857 121.019 120.500 -0.563 0.000 2.073 134 R HA -0.015 4.324 4.340 -0.000 0.000 0.229 134 R C 2.246 178.493 176.300 -0.090 0.000 1.120 134 R CA 1.162 57.080 56.100 -0.304 0.000 0.967 134 R CB -1.299 28.737 30.300 -0.439 0.000 0.862 134 R HN 0.405 nan 8.270 nan 0.000 0.436 135 L N 1.216 122.391 121.223 -0.080 0.000 2.083 135 L HA -0.093 4.247 4.340 -0.000 0.000 0.209 135 L C 2.154 179.087 176.870 0.105 0.000 1.083 135 L CA 1.469 56.327 54.840 0.030 0.000 0.752 135 L CB -0.563 41.536 42.059 0.066 0.000 0.899 135 L HN 0.096 nan 8.230 nan 0.000 0.433 136 L N -0.984 120.297 121.223 0.097 0.000 1.994 136 L HA -0.211 4.128 4.340 -0.000 0.000 0.208 136 L C 2.637 179.600 176.870 0.155 0.000 1.071 136 L CA 1.386 56.298 54.840 0.120 0.000 0.745 136 L CB -0.729 41.330 42.059 -0.001 0.000 0.892 136 L HN 0.393 nan 8.230 nan 0.000 0.431 137 A N -0.409 122.474 122.820 0.104 0.000 1.908 137 A HA -0.273 4.047 4.320 -0.000 0.000 0.218 137 A C 2.089 179.755 177.584 0.136 0.000 1.181 137 A CA 1.937 54.040 52.037 0.111 0.000 0.627 137 A CB -0.565 18.501 19.000 0.109 0.000 0.818 137 A HN 0.480 nan 8.150 nan 0.000 0.445 138 E N -0.636 119.628 120.200 0.107 0.000 2.038 138 E HA -0.232 4.118 4.350 -0.000 0.000 0.195 138 E C 2.303 178.968 176.600 0.108 0.000 1.000 138 E CA 1.439 57.892 56.400 0.089 0.000 0.803 138 E CB -0.204 29.532 29.700 0.061 0.000 0.750 138 E HN 0.555 nan 8.360 nan 0.000 0.448 139 R N -0.320 120.266 120.500 0.143 0.000 2.159 139 R HA -0.148 4.192 4.340 -0.000 0.000 0.237 139 R C 1.668 177.998 176.300 0.050 0.000 1.131 139 R CA 1.247 57.417 56.100 0.118 0.000 0.982 139 R CB -0.210 30.201 30.300 0.184 0.000 0.868 139 R HN 0.278 nan 8.270 nan 0.000 0.453 140 H N -1.391 117.711 119.070 0.053 0.000 2.551 140 H HA 0.221 4.776 4.556 -0.000 0.000 0.271 140 H C 0.769 176.120 175.328 0.038 0.000 0.984 140 H CA 0.545 56.619 56.048 0.044 0.000 1.164 140 H CB 0.858 30.647 29.762 0.045 0.000 1.437 140 H HN 0.359 nan 8.280 nan 0.000 0.550 141 G N 1.023 109.899 108.800 0.127 0.000 2.314 141 G HA2 -0.186 3.773 3.960 -0.000 0.000 0.292 141 G HA3 -0.186 3.773 3.960 -0.000 0.000 0.292 141 G C 0.078 175.031 174.900 0.090 0.000 1.059 141 G CA 0.521 45.671 45.100 0.084 0.000 0.982 141 G HN 0.555 nan 8.290 nan 0.000 0.505 142 V N -4.800 115.176 119.914 0.103 0.000 3.160 142 V HA 0.931 5.050 4.120 -0.000 0.000 0.310 142 V C -0.466 175.675 176.094 0.080 0.000 1.181 142 V CA -1.927 60.424 62.300 0.086 0.000 1.047 142 V CB 2.200 34.077 31.823 0.090 0.000 1.068 142 V HN 0.131 nan 8.190 nan 0.000 0.441 143 K N 1.706 122.149 120.400 0.071 0.000 2.235 143 K HA 0.781 5.101 4.320 -0.000 0.000 0.266 143 K C 0.149 176.803 176.600 0.090 0.000 0.980 143 K CA -0.008 56.325 56.287 0.076 0.000 0.849 143 K CB 1.721 34.259 32.500 0.063 0.000 1.098 143 K HN 1.172 nan 8.250 nan 0.000 0.445 144 A N 3.031 125.926 122.820 0.126 0.000 2.386 144 A HA 0.123 4.443 4.320 -0.000 0.000 0.246 144 A C 0.214 177.872 177.584 0.122 0.000 1.089 144 A CA -0.096 52.039 52.037 0.164 0.000 0.790 144 A CB 0.119 19.323 19.000 0.341 0.000 1.042 144 A HN 0.715 nan 8.150 nan 0.000 0.497 145 N N 0.996 119.738 118.700 0.070 0.000 2.617 145 N HA 0.274 5.014 4.740 -0.000 0.000 0.263 145 N C -2.215 173.255 175.510 -0.067 0.000 1.074 145 N CA -1.736 51.328 53.050 0.024 0.000 0.841 145 N CB 1.766 40.273 38.487 0.033 0.000 1.221 145 N HN 0.280 nan 8.380 nan 0.000 0.529 146 P HA -0.106 nan 4.420 nan 0.000 0.223 146 P C -0.149 177.060 177.300 -0.153 0.000 1.144 146 P CA 0.664 63.605 63.100 -0.265 0.000 0.783 146 P CB 0.359 31.962 31.700 -0.162 0.000 0.771 147 R N 0.733 121.202 120.500 -0.052 0.000 2.248 147 R HA 0.344 4.683 4.340 -0.000 0.000 0.337 147 R C -0.516 175.843 176.300 0.099 0.000 1.085 147 R CA -0.234 55.879 56.100 0.022 0.000 0.934 147 R CB 0.577 30.893 30.300 0.028 0.000 1.034 147 R HN -0.017 nan 8.270 nan 0.000 0.465 148 V N 5.368 125.336 119.914 0.090 0.000 2.495 148 V HA 0.236 4.356 4.120 -0.000 0.000 0.298 148 V C -0.142 176.001 176.094 0.082 0.000 1.031 148 V CA -0.969 61.392 62.300 0.102 0.000 0.871 148 V CB 1.443 33.270 31.823 0.006 0.000 0.988 148 V HN 0.544 nan 8.190 nan 0.000 0.432 149 F N 6.810 126.698 119.950 -0.103 0.000 2.484 149 F HA 0.579 5.106 4.527 -0.000 0.000 0.360 149 F C 0.025 175.710 175.800 -0.190 0.000 1.101 149 F CA -0.011 57.709 58.000 -0.467 0.000 1.251 149 F CB 0.920 39.727 39.000 -0.323 0.000 1.132 149 F HN 0.397 nan 8.300 nan 0.000 0.570 150 V N 4.515 123.778 119.914 -1.085 0.000 2.841 150 V HA 0.604 4.723 4.120 -0.000 0.000 0.310 150 V C -1.552 174.052 176.094 -0.818 0.000 1.090 150 V CA -1.029 60.830 62.300 -0.736 0.000 0.930 150 V CB 1.080 32.803 31.823 -0.166 0.000 1.014 150 V HN 0.904 nan 8.190 nan 0.000 0.425 151 Y N 1.843 121.714 120.300 -0.716 0.000 2.524 151 Y HA 0.967 5.517 4.550 -0.000 0.000 0.344 151 Y C -0.067 175.428 175.900 -0.676 0.000 1.012 151 Y CA -1.047 56.691 58.100 -0.604 0.000 1.068 151 Y CB 1.786 39.910 38.460 -0.559 0.000 1.249 151 Y HN 1.060 nan 8.280 nan 0.000 0.468 152 A N 2.282 124.635 122.820 -0.779 0.000 2.289 152 A HA 0.781 5.101 4.320 -0.000 0.000 0.298 152 A C -0.445 176.667 177.584 -0.785 0.000 1.208 152 A CA -0.197 51.160 52.037 -1.134 0.000 0.845 152 A CB -0.425 17.659 19.000 -1.526 0.000 1.125 152 A HN 1.290 nan 8.150 nan 0.000 0.517 153 A N 2.376 124.741 122.820 -0.759 0.000 2.303 153 A HA 0.843 5.162 4.320 -0.000 0.000 0.320 153 A C 0.559 178.053 177.584 -0.150 0.000 1.192 153 A CA 0.264 52.090 52.037 -0.352 0.000 0.821 153 A CB 0.781 19.590 19.000 -0.318 0.000 1.188 153 A HN 2.008 nan 8.150 nan 0.000 0.492 154 G N 0.431 109.193 108.800 -0.062 0.000 2.929 154 G HA2 0.547 4.507 3.960 -0.000 0.000 0.123 154 G HA3 0.547 4.507 3.960 -0.000 0.000 0.123 154 G C 0.645 175.524 174.900 -0.036 0.000 1.212 154 G CA 0.619 45.804 45.100 0.142 0.000 1.238 154 G HN 2.171 nan 8.290 nan 0.000 0.617 155 G N -0.525 108.317 108.800 0.071 0.000 2.273 155 G HA2 -0.224 3.735 3.960 -0.000 0.000 0.280 155 G HA3 -0.224 3.735 3.960 -0.000 0.000 0.280 155 G C 0.150 174.934 174.900 -0.193 0.000 1.047 155 G CA 0.823 45.885 45.100 -0.064 0.000 0.869 155 G HN 0.739 nan 8.290 nan 0.000 0.502 156 Y N -1.443 118.814 120.300 -0.073 0.000 2.281 156 Y HA 0.515 5.064 4.550 -0.000 0.000 0.337 156 Y C 1.045 176.904 175.900 -0.068 0.000 1.304 156 Y CA -0.378 57.690 58.100 -0.055 0.000 1.465 156 Y CB 0.516 38.984 38.460 0.014 0.000 1.350 156 Y HN 0.224 nan 8.280 nan 0.000 0.575 157 Y N 0.921 121.404 120.300 0.304 0.000 2.336 157 Y HA 0.249 4.799 4.550 -0.000 0.000 0.335 157 Y C -0.631 175.437 175.900 0.280 0.000 1.046 157 Y CA -0.320 57.918 58.100 0.230 0.000 1.198 157 Y CB 0.268 38.836 38.460 0.179 0.000 1.182 157 Y HN 0.416 nan 8.280 nan 0.000 0.502 158 Y N 5.219 125.654 120.300 0.224 0.000 2.477 158 Y HA 0.452 5.002 4.550 -0.000 0.000 0.347 158 Y C -2.445 173.523 175.900 0.113 0.000 0.981 158 Y CA -3.083 55.098 58.100 0.136 0.000 1.033 158 Y CB 1.956 40.460 38.460 0.073 0.000 1.245 158 Y HN 0.420 nan 8.280 nan 0.000 0.455 159 P HA 0.141 nan 4.420 nan 0.000 0.261 159 P C 0.486 177.826 177.300 0.067 0.000 1.203 159 P CA 1.527 64.579 63.100 -0.081 0.000 0.767 159 P CB 0.536 32.115 31.700 -0.201 0.000 0.785 160 G N 2.389 111.246 108.800 0.096 0.000 2.159 160 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.256 160 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.256 160 G C 0.154 175.136 174.900 0.137 0.000 0.977 160 G CA 0.094 45.258 45.100 0.107 0.000 0.652 160 G HN 0.715 nan 8.290 nan 0.000 0.531 161 K N 0.770 121.279 120.400 0.182 0.000 2.276 161 K HA 0.564 4.884 4.320 -0.000 0.000 0.285 161 K C 0.966 177.631 176.600 0.108 0.000 1.062 161 K CA 0.220 56.598 56.287 0.152 0.000 0.918 161 K CB 0.305 32.928 32.500 0.205 0.000 1.055 161 K HN 0.294 nan 8.250 nan 0.000 0.477 162 G N 2.643 111.483 108.800 0.067 0.000 2.820 162 G HA2 0.228 4.187 3.960 -0.000 0.000 0.291 162 G HA3 0.228 4.187 3.960 -0.000 0.000 0.291 162 G C 0.804 175.722 174.900 0.030 0.000 1.323 162 G CA -0.778 44.353 45.100 0.053 0.000 1.055 162 G HN 0.634 nan 8.290 nan 0.000 0.520 163 L N 0.385 121.622 121.223 0.024 0.000 2.079 163 L HA -0.180 4.160 4.340 -0.000 0.000 0.210 163 L C 3.277 180.143 176.870 -0.006 0.000 1.081 163 L CA 1.884 56.729 54.840 0.007 0.000 0.752 163 L CB -0.649 41.414 42.059 0.008 0.000 0.896 163 L HN 0.676 nan 8.230 nan 0.000 0.433 164 S N 0.263 115.961 115.700 -0.004 0.000 2.365 164 S HA -0.288 4.182 4.470 -0.000 0.000 0.221 164 S C 1.947 176.530 174.600 -0.028 0.000 1.037 164 S CA 1.576 59.767 58.200 -0.014 0.000 1.060 164 S CB -0.633 62.562 63.200 -0.008 0.000 0.974 164 S HN 0.327 nan 8.310 nan 0.000 0.427 165 M N 1.061 120.646 119.600 -0.026 0.000 2.117 165 M HA 0.037 4.517 4.480 -0.000 0.000 0.262 165 M C 2.457 178.719 176.300 -0.064 0.000 1.065 165 M CA 1.344 56.615 55.300 -0.048 0.000 1.114 165 M CB -0.591 31.986 32.600 -0.039 0.000 1.361 165 M HN 0.316 nan 8.290 nan 0.000 0.408 166 L N 0.024 121.222 121.223 -0.042 0.000 1.990 166 L HA -0.304 4.035 4.340 -0.000 0.000 0.213 166 L C 2.810 179.642 176.870 -0.064 0.000 1.072 166 L CA 1.628 56.439 54.840 -0.049 0.000 0.755 166 L CB -0.359 41.679 42.059 -0.035 0.000 0.889 166 L HN 0.306 nan 8.230 nan 0.000 0.432 167 R N -0.511 119.957 120.500 -0.053 0.000 2.096 167 R HA -0.183 4.156 4.340 -0.000 0.000 0.240 167 R C 2.125 178.376 176.300 -0.082 0.000 1.139 167 R CA 1.546 57.613 56.100 -0.055 0.000 0.952 167 R CB -1.008 29.268 30.300 -0.041 0.000 0.854 167 R HN 0.560 nan 8.270 nan 0.000 0.436 168 G N 1.033 109.778 108.800 -0.092 0.000 2.459 168 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.217 168 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.217 168 G C 1.298 176.079 174.900 -0.197 0.000 1.183 168 G CA 0.985 46.013 45.100 -0.120 0.000 0.776 168 G HN 0.478 nan 8.290 nan 0.000 0.552 169 E N -0.369 119.693 120.200 -0.230 0.000 2.049 169 E HA -0.222 4.128 4.350 -0.000 0.000 0.198 169 E C 2.585 178.815 176.600 -0.616 0.000 1.007 169 E CA 1.536 57.691 56.400 -0.409 0.000 0.809 169 E CB -0.181 29.361 29.700 -0.263 0.000 0.749 169 E HN 0.277 nan 8.360 nan 0.000 0.450 170 M N 0.436 119.872 119.600 -0.273 0.000 2.080 170 M HA -0.154 4.325 4.480 -0.000 0.000 0.260 170 M C 2.446 178.683 176.300 -0.103 0.000 1.068 170 M CA 1.511 56.759 55.300 -0.087 0.000 1.109 170 M CB -1.277 31.326 32.600 0.005 0.000 1.342 170 M HN 0.075 nan 8.290 nan 0.000 0.405 171 R N 0.758 121.189 120.500 -0.115 0.000 2.105 171 R HA -0.079 4.261 4.340 -0.000 0.000 0.239 171 R C 2.181 178.423 176.300 -0.098 0.000 1.135 171 R CA 2.070 58.124 56.100 -0.075 0.000 0.967 171 R CB -1.434 28.824 30.300 -0.071 0.000 0.861 171 R HN 0.434 nan 8.270 nan 0.000 0.442 172 G N -0.843 107.828 108.800 -0.215 0.000 2.440 172 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.218 172 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.218 172 G C 0.991 175.821 174.900 -0.116 0.000 1.154 172 G CA 1.090 46.056 45.100 -0.222 0.000 0.767 172 G HN 0.376 nan 8.290 nan 0.000 0.552 173 Y N 0.162 120.465 120.300 0.005 0.000 2.163 173 Y HA 0.051 4.600 4.550 -0.000 0.000 0.288 173 Y C 2.742 178.734 175.900 0.153 0.000 1.136 173 Y CA 0.256 58.391 58.100 0.057 0.000 1.147 173 Y CB -0.978 37.445 38.460 -0.061 0.000 0.987 173 Y HN 0.044 nan 8.280 nan 0.000 0.509 174 L N 0.176 121.525 121.223 0.210 0.000 2.079 174 L HA -0.227 4.112 4.340 -0.000 0.000 0.210 174 L C 1.905 178.822 176.870 0.077 0.000 1.081 174 L CA 1.744 56.662 54.840 0.129 0.000 0.752 174 L CB -0.911 41.186 42.059 0.063 0.000 0.896 174 L HN 0.150 nan 8.230 nan 0.000 0.433 175 D N -0.683 119.749 120.400 0.053 0.000 2.182 175 D HA -0.169 4.471 4.640 -0.000 0.000 0.201 175 D C 2.301 178.615 176.300 0.023 0.000 0.986 175 D CA 0.962 54.974 54.000 0.020 0.000 0.847 175 D CB -0.058 40.741 40.800 -0.002 0.000 0.942 175 D HN 0.264 nan 8.370 nan 0.000 0.467 176 R N -0.772 119.776 120.500 0.080 0.000 2.275 176 R HA 0.178 4.518 4.340 -0.000 0.000 0.199 176 R C 0.770 176.992 176.300 -0.131 0.000 0.989 176 R CA 0.617 56.743 56.100 0.043 0.000 1.016 176 R CB 0.543 30.964 30.300 0.202 0.000 0.918 176 R HN 0.155 nan 8.270 nan 0.000 0.473 177 G N -0.086 108.641 108.800 -0.122 0.000 2.327 177 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.159 177 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.159 177 G C -0.953 173.684 174.900 -0.438 0.000 1.056 177 G CA -0.798 44.145 45.100 -0.261 0.000 0.751 177 G HN 0.153 nan 8.290 nan 0.000 0.488 178 Y N 0.216 120.492 120.300 -0.039 0.000 2.364 178 Y HA 0.423 4.973 4.550 -0.000 0.000 0.340 178 Y C 1.170 177.035 175.900 -0.058 0.000 0.975 178 Y CA -0.668 57.386 58.100 -0.076 0.000 1.089 178 Y CB 1.473 39.875 38.460 -0.097 0.000 1.192 178 Y HN 0.301 nan 8.280 nan 0.000 0.454 179 N N 0.446 119.192 118.700 0.076 0.000 2.270 179 N HA 0.252 4.992 4.740 -0.000 0.000 0.198 179 N C -1.059 174.408 175.510 -0.071 0.000 1.117 179 N CA 0.079 53.144 53.050 0.024 0.000 0.845 179 N CB 0.626 39.145 38.487 0.053 0.000 0.980 179 N HN 0.201 nan 8.380 nan 0.000 0.486 180 V N 0.934 120.787 119.914 -0.102 0.000 2.851 180 V HA 0.472 4.592 4.120 -0.000 0.000 0.307 180 V C -0.681 175.271 176.094 -0.237 0.000 1.129 180 V CA -1.028 61.089 62.300 -0.305 0.000 0.932 180 V CB 1.829 33.312 31.823 -0.567 0.000 1.024 180 V HN 0.101 nan 8.190 nan 0.000 0.426 181 V N 0.943 120.699 119.914 -0.263 0.000 2.888 181 V HA 0.789 4.909 4.120 -0.000 0.000 0.309 181 V C -0.949 175.005 176.094 -0.233 0.000 1.114 181 V CA -0.851 61.323 62.300 -0.209 0.000 0.940 181 V CB 1.938 33.714 31.823 -0.079 0.000 1.021 181 V HN 0.952 nan 8.190 nan 0.000 0.426 182 K N 4.847 125.135 120.400 -0.188 0.000 2.259 182 K HA 0.886 5.206 4.320 -0.000 0.000 0.252 182 K C -0.664 175.871 176.600 -0.108 0.000 0.936 182 K CA -0.865 55.323 56.287 -0.164 0.000 0.810 182 K CB 2.005 34.452 32.500 -0.088 0.000 1.143 182 K HN 1.043 nan 8.250 nan 0.000 0.427 183 M N 0.909 120.449 119.600 -0.101 0.000 2.619 183 M HA 0.556 5.036 4.480 -0.000 0.000 0.297 183 M C -1.262 174.953 176.300 -0.141 0.000 1.229 183 M CA -1.161 54.057 55.300 -0.135 0.000 0.860 183 M CB 1.872 34.404 32.600 -0.114 0.000 1.741 183 M HN 0.140 nan 8.290 nan 0.000 0.462 184 K N 2.309 122.557 120.400 -0.254 0.000 2.144 184 K HA 0.760 5.080 4.320 -0.000 0.000 0.270 184 K C -0.497 176.045 176.600 -0.096 0.000 1.005 184 K CA -0.300 55.877 56.287 -0.184 0.000 0.932 184 K CB 0.826 33.174 32.500 -0.254 0.000 1.021 184 K HN 0.789 nan 8.250 nan 0.000 0.462 185 I N -3.739 116.914 120.570 0.138 0.000 3.354 185 I HA 0.719 4.889 4.170 -0.000 0.000 0.316 185 I C 0.622 176.949 176.117 0.351 0.000 1.182 185 I CA -0.802 60.691 61.300 0.322 0.000 0.942 185 I CB 2.006 40.186 38.000 0.301 0.000 1.299 185 I HN 0.595 nan 8.210 nan 0.000 0.473 186 G N 1.053 110.097 108.800 0.407 0.000 2.225 186 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.254 186 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.254 186 G C 0.681 175.726 174.900 0.243 0.000 0.988 186 G CA 0.054 45.370 45.100 0.360 0.000 0.625 186 G HN 1.509 nan 8.290 nan 0.000 0.527 187 G N -0.102 108.786 108.800 0.146 0.000 4.420 187 G HA2 0.802 4.762 3.960 -0.000 0.000 0.299 187 G HA3 0.802 4.762 3.960 -0.000 0.000 0.299 187 G C 0.101 174.620 174.900 -0.635 0.000 1.343 187 G CA 1.330 46.156 45.100 -0.455 0.000 1.272 187 G HN 1.963 nan 8.290 nan 0.000 0.610 188 A N 0.216 122.979 122.820 -0.095 0.000 2.564 188 A HA 0.521 4.841 4.320 -0.000 0.000 0.296 188 A C -3.153 174.516 177.584 0.142 0.000 0.924 188 A CA -1.026 51.016 52.037 0.009 0.000 0.715 188 A CB 0.055 19.095 19.000 0.067 0.000 1.137 188 A HN 0.110 nan 8.150 nan 0.000 0.376 189 P HA 0.030 nan 4.420 nan 0.000 0.266 189 P C 1.406 178.761 177.300 0.092 0.000 1.180 189 P CA 0.364 63.517 63.100 0.087 0.000 0.765 189 P CB 0.399 32.123 31.700 0.039 0.000 0.806 190 I N 2.357 122.924 120.570 -0.004 0.000 2.143 190 I HA -0.397 3.773 4.170 -0.000 0.000 0.245 190 I C 1.580 177.628 176.117 -0.115 0.000 1.068 190 I CA 1.973 63.132 61.300 -0.236 0.000 1.326 190 I CB 0.005 37.636 38.000 -0.615 0.000 1.028 190 I HN 0.394 nan 8.210 nan 0.000 0.412 191 E N 0.615 120.775 120.200 -0.066 0.000 2.085 191 E HA -0.313 4.037 4.350 -0.000 0.000 0.194 191 E C 2.035 178.645 176.600 0.017 0.000 0.994 191 E CA 1.739 58.125 56.400 -0.023 0.000 0.801 191 E CB -0.312 29.381 29.700 -0.012 0.000 0.743 191 E HN 0.591 nan 8.360 nan 0.000 0.453 192 E N 0.420 120.647 120.200 0.046 0.000 2.085 192 E HA -0.246 4.104 4.350 -0.000 0.000 0.194 192 E C 1.288 177.950 176.600 0.103 0.000 0.994 192 E CA 1.413 57.860 56.400 0.079 0.000 0.801 192 E CB 0.051 29.815 29.700 0.106 0.000 0.743 192 E HN 0.221 nan 8.360 nan 0.000 0.453 193 D N -0.167 120.313 120.400 0.134 0.000 2.144 193 D HA -0.165 4.475 4.640 -0.000 0.000 0.200 193 D C 1.969 178.301 176.300 0.054 0.000 0.978 193 D CA 0.662 54.759 54.000 0.163 0.000 0.833 193 D CB -0.270 40.712 40.800 0.304 0.000 0.961 193 D HN 0.180 nan 8.370 nan 0.000 0.470 194 R N 0.350 120.857 120.500 0.012 0.000 2.094 194 R HA -0.151 4.189 4.340 -0.000 0.000 0.239 194 R C 2.326 178.590 176.300 -0.060 0.000 1.137 194 R CA 1.350 57.431 56.100 -0.031 0.000 0.943 194 R CB -0.234 30.076 30.300 0.015 0.000 0.850 194 R HN 0.109 nan 8.270 nan 0.000 0.433 195 M N -0.061 119.533 119.600 -0.011 0.000 2.080 195 M HA -0.171 4.309 4.480 -0.000 0.000 0.260 195 M C 2.395 178.678 176.300 -0.028 0.000 1.068 195 M CA 1.896 57.190 55.300 -0.010 0.000 1.109 195 M CB -0.144 32.466 32.600 0.016 0.000 1.342 195 M HN 0.143 nan 8.290 nan 0.000 0.405 196 R N 0.153 120.646 120.500 -0.011 0.000 2.091 196 R HA -0.127 4.213 4.340 -0.000 0.000 0.238 196 R C 2.061 178.320 176.300 -0.068 0.000 1.136 196 R CA 1.592 57.679 56.100 -0.022 0.000 0.959 196 R CB -0.688 29.613 30.300 0.002 0.000 0.856 196 R HN 0.398 nan 8.270 nan 0.000 0.437 197 I N 0.920 121.424 120.570 -0.110 0.000 2.099 197 I HA -0.279 3.891 4.170 -0.000 0.000 0.239 197 I C 2.193 178.187 176.117 -0.204 0.000 1.066 197 I CA 1.527 62.716 61.300 -0.186 0.000 1.324 197 I CB -0.570 37.233 38.000 -0.328 0.000 1.037 197 I HN 0.213 nan 8.210 nan 0.000 0.401 198 E N 1.133 121.189 120.200 -0.240 0.000 2.108 198 E HA -0.310 4.039 4.350 -0.000 0.000 0.203 198 E C 2.309 178.870 176.600 -0.066 0.000 1.022 198 E CA 1.665 57.979 56.400 -0.144 0.000 0.823 198 E CB -0.314 29.348 29.700 -0.065 0.000 0.744 198 E HN 0.583 nan 8.360 nan 0.000 0.456 199 A N 0.846 123.633 122.820 -0.054 0.000 1.902 199 A HA -0.149 4.171 4.320 -0.000 0.000 0.217 199 A C 2.526 180.089 177.584 -0.035 0.000 1.181 199 A CA 1.413 53.431 52.037 -0.032 0.000 0.623 199 A CB -0.589 18.397 19.000 -0.025 0.000 0.818 199 A HN 0.129 nan 8.150 nan 0.000 0.443 200 V N -0.493 119.392 119.914 -0.048 0.000 2.379 200 V HA -0.178 3.942 4.120 -0.000 0.000 0.245 200 V C 2.440 178.513 176.094 -0.035 0.000 1.044 200 V CA 1.694 63.969 62.300 -0.042 0.000 1.036 200 V CB -0.760 31.033 31.823 -0.050 0.000 0.664 200 V HN 0.512 nan 8.190 nan 0.000 0.453 201 L N 0.410 121.605 121.223 -0.047 0.000 2.079 201 L HA -0.183 4.157 4.340 -0.000 0.000 0.210 201 L C 2.424 179.292 176.870 -0.003 0.000 1.081 201 L CA 2.255 57.080 54.840 -0.025 0.000 0.752 201 L CB -0.736 41.300 42.059 -0.037 0.000 0.896 201 L HN 0.514 nan 8.230 nan 0.000 0.433 202 E N -1.136 119.060 120.200 -0.006 0.000 2.112 202 E HA -0.252 4.098 4.350 -0.000 0.000 0.190 202 E C 2.015 178.614 176.600 -0.002 0.000 0.979 202 E CA 0.809 57.211 56.400 0.004 0.000 0.814 202 E CB 0.022 29.725 29.700 0.005 0.000 0.762 202 E HN 0.465 nan 8.360 nan 0.000 0.460 203 E N 1.227 121.420 120.200 -0.010 0.000 2.085 203 E HA -0.202 4.148 4.350 -0.000 0.000 0.194 203 E C 2.053 178.648 176.600 -0.008 0.000 0.994 203 E CA 1.996 58.388 56.400 -0.013 0.000 0.801 203 E CB -0.429 29.258 29.700 -0.022 0.000 0.743 203 E HN 0.615 nan 8.360 nan 0.000 0.453 204 I N -3.531 117.036 120.570 -0.006 0.000 3.059 204 I HA 0.260 4.430 4.170 -0.000 0.000 0.270 204 I C 1.703 177.822 176.117 0.004 0.000 1.238 204 I CA 0.593 61.893 61.300 -0.000 0.000 1.478 204 I CB -0.653 37.346 38.000 -0.002 0.000 1.097 204 I HN 0.204 nan 8.210 nan 0.000 0.455 205 G N 2.953 111.757 108.800 0.007 0.000 2.690 205 G HA2 -0.408 3.551 3.960 -0.000 0.000 0.334 205 G HA3 -0.408 3.551 3.960 -0.000 0.000 0.334 205 G C 0.769 175.679 174.900 0.017 0.000 1.250 205 G CA 1.013 46.121 45.100 0.013 0.000 0.994 205 G HN 0.543 nan 8.290 nan 0.000 0.549 206 K N 0.926 121.335 120.400 0.016 0.000 2.399 206 K HA 0.221 4.541 4.320 -0.000 0.000 0.204 206 K C 0.603 177.212 176.600 0.015 0.000 1.023 206 K CA 0.257 56.555 56.287 0.018 0.000 1.127 206 K CB 0.566 33.078 32.500 0.019 0.000 0.856 206 K HN 0.369 nan 8.250 nan 0.000 0.514 207 D N 0.747 121.154 120.400 0.010 0.000 2.350 207 D HA 0.092 4.731 4.640 -0.000 0.000 0.213 207 D C 0.211 176.515 176.300 0.007 0.000 1.031 207 D CA 0.338 54.344 54.000 0.009 0.000 0.861 207 D CB 0.815 41.620 40.800 0.008 0.000 0.926 207 D HN 0.189 nan 8.370 nan 0.000 0.520 208 A N 0.070 122.890 122.820 -0.000 0.000 2.601 208 A HA 0.519 4.839 4.320 -0.000 0.000 0.291 208 A C -1.376 176.185 177.584 -0.038 0.000 1.075 208 A CA -0.712 51.312 52.037 -0.022 0.000 0.671 208 A CB 1.546 20.538 19.000 -0.014 0.000 1.277 208 A HN -0.098 nan 8.150 nan 0.000 0.417 209 Q N -0.329 119.409 119.800 -0.102 0.000 2.306 209 Q HA 0.640 4.980 4.340 -0.000 0.000 0.265 209 Q C -1.380 174.534 176.000 -0.144 0.000 1.022 209 Q CA -0.859 54.889 55.803 -0.092 0.000 0.853 209 Q CB 2.587 31.266 28.738 -0.097 0.000 1.327 209 Q HN 0.652 nan 8.270 nan 0.000 0.449 210 L N 1.191 122.377 121.223 -0.063 0.000 2.325 210 L HA 0.799 5.139 4.340 -0.000 0.000 0.278 210 L C -1.486 175.326 176.870 -0.097 0.000 1.023 210 L CA -0.229 54.554 54.840 -0.094 0.000 0.811 210 L CB 1.642 43.671 42.059 -0.050 0.000 1.249 210 L HN 0.704 nan 8.230 nan 0.000 0.431 211 A N 4.563 127.246 122.820 -0.228 0.000 2.355 211 A HA 0.759 5.078 4.320 -0.000 0.000 0.317 211 A C -1.059 176.451 177.584 -0.123 0.000 1.094 211 A CA -0.318 51.525 52.037 -0.324 0.000 0.764 211 A CB 1.526 19.895 19.000 -1.052 0.000 1.230 211 A HN 1.034 nan 8.150 nan 0.000 0.448 212 V N -0.434 119.519 119.914 0.065 0.000 2.667 212 V HA 0.820 4.940 4.120 -0.000 0.000 0.308 212 V C -0.967 175.279 176.094 0.253 0.000 1.048 212 V CA -0.696 61.680 62.300 0.128 0.000 0.928 212 V CB 1.834 33.736 31.823 0.133 0.000 1.004 212 V HN 0.795 nan 8.190 nan 0.000 0.444 213 D N 2.795 123.296 120.400 0.168 0.000 2.620 213 D HA 0.665 5.305 4.640 -0.000 0.000 0.252 213 D C 0.376 176.707 176.300 0.051 0.000 1.207 213 D CA 0.011 54.104 54.000 0.156 0.000 0.884 213 D CB 2.089 42.980 40.800 0.151 0.000 1.262 213 D HN 0.852 nan 8.370 nan 0.000 0.552 214 A N 3.757 126.544 122.820 -0.054 0.000 2.275 214 A HA 0.096 4.416 4.320 -0.000 0.000 0.212 214 A C 0.932 178.349 177.584 -0.278 0.000 1.201 214 A CA -0.101 51.729 52.037 -0.345 0.000 0.843 214 A CB -0.382 18.067 19.000 -0.919 0.000 0.873 214 A HN 0.744 nan 8.150 nan 0.000 0.492 215 N N -0.911 117.729 118.700 -0.101 0.000 2.696 215 N HA -0.224 4.515 4.740 -0.000 0.000 0.249 215 N C 0.850 176.312 175.510 -0.080 0.000 1.090 215 N CA 1.229 54.261 53.050 -0.031 0.000 0.716 215 N CB -1.491 37.060 38.487 0.106 0.000 1.020 215 N HN 1.307 nan 8.380 nan 0.000 0.548 216 G N -0.139 108.557 108.800 -0.172 0.000 2.225 216 G HA2 -0.387 3.573 3.960 -0.000 0.000 0.267 216 G HA3 -0.387 3.573 3.960 -0.000 0.000 0.267 216 G C 0.879 175.788 174.900 0.016 0.000 1.024 216 G CA 1.072 46.086 45.100 -0.143 0.000 0.784 216 G HN 0.568 nan 8.290 nan 0.000 0.507 217 R N -0.771 119.696 120.500 -0.055 0.000 2.173 217 R HA 0.294 4.634 4.340 -0.000 0.000 0.208 217 R C 1.027 177.410 176.300 0.138 0.000 1.035 217 R CA 0.257 56.406 56.100 0.082 0.000 1.004 217 R CB -0.180 30.117 30.300 -0.004 0.000 0.917 217 R HN 0.266 nan 8.270 nan 0.000 0.462 218 F N 1.613 121.574 119.950 0.020 0.000 2.418 218 F HA 0.209 4.736 4.527 -0.000 0.000 0.341 218 F C 0.790 176.598 175.800 0.014 0.000 1.120 218 F CA -1.618 56.382 58.000 0.001 0.000 1.232 218 F CB -0.135 38.853 39.000 -0.020 0.000 1.175 218 F HN 0.113 nan 8.300 nan 0.000 0.569 219 N N 1.202 120.037 118.700 0.224 0.000 2.448 219 N HA 0.254 4.994 4.740 -0.000 0.000 0.274 219 N C 0.763 176.338 175.510 0.109 0.000 1.239 219 N CA -0.684 52.440 53.050 0.122 0.000 0.982 219 N CB 0.083 38.617 38.487 0.077 0.000 1.199 219 N HN 0.440 nan 8.380 nan 0.000 0.576 220 L N -0.206 121.060 121.223 0.072 0.000 1.989 220 L HA -0.130 4.210 4.340 -0.000 0.000 0.211 220 L C 1.867 178.753 176.870 0.026 0.000 1.071 220 L CA 1.936 56.813 54.840 0.062 0.000 0.749 220 L CB -1.002 41.091 42.059 0.056 0.000 0.890 220 L HN 0.697 nan 8.230 nan 0.000 0.431 221 E N -1.302 118.899 120.200 0.002 0.000 2.085 221 E HA -0.212 4.137 4.350 -0.000 0.000 0.194 221 E C 1.942 178.511 176.600 -0.052 0.000 0.994 221 E CA 1.848 58.224 56.400 -0.041 0.000 0.801 221 E CB -0.242 29.440 29.700 -0.031 0.000 0.743 221 E HN 0.573 nan 8.360 nan 0.000 0.453 222 T N 0.114 114.643 114.554 -0.042 0.000 2.746 222 T HA -0.119 4.230 4.350 -0.000 0.000 0.267 222 T C 1.895 176.504 174.700 -0.152 0.000 1.039 222 T CA 1.170 63.191 62.100 -0.133 0.000 1.142 222 T CB -0.538 68.201 68.868 -0.216 0.000 0.866 222 T HN 0.367 nan 8.240 nan 0.000 0.444 223 G N 1.260 110.075 108.800 0.025 0.000 2.442 223 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.219 223 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.219 223 G C 1.519 176.544 174.900 0.209 0.000 1.141 223 G CA 0.497 45.740 45.100 0.239 0.000 0.763 223 G HN 0.491 nan 8.290 nan 0.000 0.554 224 I N 1.121 121.713 120.570 0.037 0.000 2.286 224 I HA -0.100 4.070 4.170 -0.000 0.000 0.245 224 I C 3.287 179.370 176.117 -0.058 0.000 1.104 224 I CA 0.769 62.005 61.300 -0.106 0.000 1.397 224 I CB -0.241 37.490 38.000 -0.449 0.000 1.072 224 I HN 0.245 nan 8.210 nan 0.000 0.417 225 A N 0.495 123.283 122.820 -0.054 0.000 1.865 225 A HA -0.269 4.050 4.320 -0.000 0.000 0.217 225 A C 2.186 179.754 177.584 -0.027 0.000 1.191 225 A CA 1.670 53.669 52.037 -0.063 0.000 0.623 225 A CB -1.207 17.739 19.000 -0.090 0.000 0.826 225 A HN 0.405 nan 8.150 nan 0.000 0.444 226 Y N -0.150 120.088 120.300 -0.103 0.000 2.333 226 Y HA -0.099 4.451 4.550 -0.000 0.000 0.290 226 Y C 2.833 178.718 175.900 -0.024 0.000 1.144 226 Y CA 0.937 59.000 58.100 -0.061 0.000 1.228 226 Y CB -0.205 38.230 38.460 -0.042 0.000 0.985 226 Y HN 0.371 nan 8.280 nan 0.000 0.542 227 A N 0.206 123.164 122.820 0.229 0.000 1.873 227 A HA -0.207 4.113 4.320 -0.000 0.000 0.215 227 A C 2.129 179.890 177.584 0.294 0.000 1.186 227 A CA 1.762 53.980 52.037 0.302 0.000 0.616 227 A CB -0.453 18.817 19.000 0.450 0.000 0.823 227 A HN 0.377 nan 8.150 nan 0.000 0.442 228 K N -1.122 119.381 120.400 0.173 0.000 2.147 228 K HA -0.107 4.213 4.320 -0.000 0.000 0.205 228 K C 2.129 178.776 176.600 0.077 0.000 1.049 228 K CA 1.445 57.803 56.287 0.119 0.000 0.936 228 K CB -0.209 32.321 32.500 0.050 0.000 0.722 228 K HN 0.509 nan 8.250 nan 0.000 0.446 229 M N 0.545 120.177 119.600 0.054 0.000 2.160 229 M HA -0.068 4.412 4.480 -0.000 0.000 0.264 229 M C 1.708 178.115 176.300 0.179 0.000 1.073 229 M CA 1.434 56.767 55.300 0.056 0.000 1.142 229 M CB -0.188 32.386 32.600 -0.044 0.000 1.358 229 M HN 0.056 nan 8.290 nan 0.000 0.422 230 L N 1.310 122.653 121.223 0.199 0.000 2.093 230 L HA -0.125 4.215 4.340 -0.000 0.000 0.208 230 L C 2.636 179.723 176.870 0.361 0.000 1.085 230 L CA 1.734 56.754 54.840 0.301 0.000 0.755 230 L CB -1.167 40.934 42.059 0.070 0.000 0.904 230 L HN 0.449 nan 8.230 nan 0.000 0.435 231 R N -1.075 119.602 120.500 0.295 0.000 2.241 231 R HA -0.118 4.221 4.340 -0.000 0.000 0.224 231 R C 0.929 177.215 176.300 -0.024 0.000 1.101 231 R CA 1.327 57.480 56.100 0.089 0.000 0.995 231 R CB -0.600 29.719 30.300 0.032 0.000 0.870 231 R HN 0.284 nan 8.270 nan 0.000 0.463 232 D N -0.057 120.276 120.400 -0.112 0.000 2.363 232 D HA -0.009 4.631 4.640 -0.000 0.000 0.220 232 D C -0.355 175.683 176.300 -0.436 0.000 0.994 232 D CA 0.775 54.583 54.000 -0.321 0.000 0.890 232 D CB 0.071 40.584 40.800 -0.478 0.000 0.906 232 D HN 0.229 nan 8.370 nan 0.000 0.530 233 Y N 0.155 120.481 120.300 0.042 0.000 2.446 233 Y HA 0.306 4.856 4.550 -0.000 0.000 0.338 233 Y C -1.720 174.214 175.900 0.055 0.000 1.055 233 Y CA -2.695 55.433 58.100 0.046 0.000 1.101 233 Y CB 1.070 39.562 38.460 0.054 0.000 1.221 233 Y HN -0.222 nan 8.280 nan 0.000 0.460 234 P HA 0.072 nan 4.420 nan 0.000 0.225 234 P C -0.772 176.635 177.300 0.179 0.000 1.768 234 P CA 0.049 63.238 63.100 0.149 0.000 0.943 234 P CB -0.278 31.492 31.700 0.117 0.000 1.936 235 L N 0.552 121.904 121.223 0.216 0.000 2.452 235 L HA 0.131 4.471 4.340 -0.000 0.000 0.267 235 L C 1.786 178.824 176.870 0.279 0.000 1.188 235 L CA 0.013 54.993 54.840 0.232 0.000 0.821 235 L CB -0.803 41.422 42.059 0.277 0.000 1.102 235 L HN 0.055 nan 8.230 nan 0.000 0.470 236 F N 1.891 121.872 119.950 0.053 0.000 2.163 236 F HA 0.018 4.545 4.527 -0.000 0.000 0.297 236 F C 0.158 176.145 175.800 0.312 0.000 1.094 236 F CA 0.684 58.718 58.000 0.057 0.000 1.290 236 F CB 0.267 39.132 39.000 -0.225 0.000 1.017 236 F HN 0.558 nan 8.300 nan 0.000 0.483 237 W N -1.686 119.773 121.300 0.264 0.000 3.161 237 W HA 0.339 4.998 4.660 -0.000 0.000 0.314 237 W C -2.464 174.242 176.519 0.312 0.000 1.245 237 W CA -2.231 55.271 57.345 0.262 0.000 1.191 237 W CB -0.514 29.058 29.460 0.188 0.000 1.392 237 W HN -0.135 nan 8.180 nan 0.000 0.568 238 Y N 3.447 124.060 120.300 0.522 0.000 2.402 238 Y HA 0.513 5.063 4.550 -0.000 0.000 0.332 238 Y C -0.273 175.734 175.900 0.178 0.000 0.960 238 Y CA -1.973 56.260 58.100 0.222 0.000 1.228 238 Y CB 0.762 39.060 38.460 -0.271 0.000 1.120 238 Y HN 0.670 nan 8.280 nan 0.000 0.491 239 E N 4.218 124.652 120.200 0.389 0.000 2.231 239 E HA 0.184 4.533 4.350 -0.000 0.000 0.277 239 E C -0.471 176.071 176.600 -0.097 0.000 0.999 239 E CA -0.503 55.936 56.400 0.065 0.000 0.827 239 E CB 0.709 30.543 29.700 0.222 0.000 1.101 239 E HN 0.739 nan 8.360 nan 0.000 0.393 240 E N 2.591 122.684 120.200 -0.179 0.000 2.131 240 E HA -0.242 4.108 4.350 -0.000 0.000 0.166 240 E C 0.279 176.712 176.600 -0.277 0.000 1.514 240 E CA 0.126 56.404 56.400 -0.203 0.000 0.646 240 E CB -0.617 28.995 29.700 -0.147 0.000 1.051 240 E HN 0.499 nan 8.360 nan 0.000 0.315 241 V N 1.589 121.279 119.914 -0.374 0.000 2.223 241 V HA -0.136 3.984 4.120 -0.000 0.000 0.244 241 V C 1.568 177.533 176.094 -0.214 0.000 1.045 241 V CA 2.188 64.256 62.300 -0.387 0.000 1.000 241 V CB -0.500 31.055 31.823 -0.446 0.000 0.635 241 V HN 0.600 nan 8.190 nan 0.000 0.445 242 G N -1.290 107.434 108.800 -0.127 0.000 2.887 242 G HA2 0.319 4.279 3.960 -0.000 0.000 0.277 242 G HA3 0.319 4.279 3.960 -0.000 0.000 0.277 242 G C -1.075 173.774 174.900 -0.085 0.000 1.346 242 G CA -0.313 44.757 45.100 -0.050 0.000 1.058 242 G HN 0.243 nan 8.290 nan 0.000 0.535 243 D N -0.128 120.240 120.400 -0.053 0.000 2.571 243 D HA 0.009 4.649 4.640 -0.000 0.000 0.231 243 D C -1.112 175.089 176.300 -0.165 0.000 1.133 243 D CA -0.867 53.078 54.000 -0.090 0.000 0.862 243 D CB 1.581 42.344 40.800 -0.062 0.000 1.179 243 D HN -0.107 nan 8.370 nan 0.000 0.474 244 P HA -0.101 nan 4.420 nan 0.000 0.217 244 P C 1.094 178.209 177.300 -0.308 0.000 1.148 244 P CA 1.051 64.024 63.100 -0.212 0.000 0.828 244 P CB 0.166 31.737 31.700 -0.216 0.000 0.783 245 L N -1.838 119.158 121.223 -0.377 0.000 2.607 245 L HA 0.158 4.498 4.340 -0.000 0.000 0.228 245 L C 0.908 177.277 176.870 -0.835 0.000 1.123 245 L CA 0.101 54.536 54.840 -0.676 0.000 0.890 245 L CB -0.221 41.635 42.059 -0.338 0.000 1.103 245 L HN -0.150 nan 8.230 nan 0.000 0.468 246 D N -0.398 119.715 120.400 -0.479 0.000 2.631 246 D HA -0.000 4.639 4.640 -0.000 0.000 0.227 246 D C 0.948 177.126 176.300 -0.203 0.000 1.146 246 D CA -0.245 53.586 54.000 -0.282 0.000 1.009 246 D CB 0.294 41.020 40.800 -0.123 0.000 1.057 246 D HN 0.112 nan 8.370 nan 0.000 0.509 247 Y N 1.157 121.473 120.300 0.026 0.000 2.256 247 Y HA -0.175 4.375 4.550 -0.000 0.000 0.288 247 Y C 2.473 178.410 175.900 0.062 0.000 1.155 247 Y CA 1.051 59.184 58.100 0.055 0.000 1.203 247 Y CB -0.780 37.754 38.460 0.124 0.000 0.980 247 Y HN 0.403 nan 8.280 nan 0.000 0.530 248 A N 0.058 122.980 122.820 0.170 0.000 1.933 248 A HA -0.150 4.170 4.320 -0.000 0.000 0.218 248 A C 2.330 179.976 177.584 0.103 0.000 1.175 248 A CA 1.487 53.599 52.037 0.125 0.000 0.628 248 A CB -1.052 17.995 19.000 0.079 0.000 0.814 248 A HN 0.532 nan 8.150 nan 0.000 0.444 249 L N -0.906 120.360 121.223 0.071 0.000 1.994 249 L HA -0.240 4.099 4.340 -0.000 0.000 0.208 249 L C 2.725 179.644 176.870 0.082 0.000 1.071 249 L CA 2.394 57.275 54.840 0.069 0.000 0.745 249 L CB -0.356 41.725 42.059 0.036 0.000 0.892 249 L HN 0.488 nan 8.230 nan 0.000 0.431 250 Q N 0.232 120.072 119.800 0.067 0.000 2.112 250 Q HA -0.232 4.108 4.340 -0.000 0.000 0.206 250 Q C 2.005 178.065 176.000 0.100 0.000 0.987 250 Q CA 2.400 58.241 55.803 0.063 0.000 0.858 250 Q CB -0.425 28.354 28.738 0.068 0.000 0.905 250 Q HN 0.626 nan 8.270 nan 0.000 0.420 251 A N 0.106 122.999 122.820 0.122 0.000 1.898 251 A HA 0.020 4.340 4.320 -0.000 0.000 0.216 251 A C 2.284 179.940 177.584 0.120 0.000 1.181 251 A CA 1.732 53.842 52.037 0.120 0.000 0.620 251 A CB -1.132 17.945 19.000 0.128 0.000 0.819 251 A HN 0.531 nan 8.150 nan 0.000 0.442 252 A N -0.905 121.997 122.820 0.137 0.000 2.070 252 A HA 0.017 4.337 4.320 -0.000 0.000 0.220 252 A C 1.904 179.640 177.584 0.253 0.000 1.159 252 A CA 1.486 53.628 52.037 0.174 0.000 0.656 252 A CB -0.431 18.686 19.000 0.194 0.000 0.800 252 A HN 0.386 nan 8.150 nan 0.000 0.453 253 L N -0.630 120.738 121.223 0.242 0.000 2.201 253 L HA -0.050 4.290 4.340 -0.000 0.000 0.212 253 L C 2.841 179.888 176.870 0.296 0.000 1.105 253 L CA 1.458 56.492 54.840 0.323 0.000 0.775 253 L CB -0.958 41.224 42.059 0.205 0.000 0.913 253 L HN 0.403 nan 8.230 nan 0.000 0.440 254 A N -0.770 122.155 122.820 0.176 0.000 2.024 254 A HA -0.275 4.045 4.320 -0.000 0.000 0.220 254 A C 2.315 179.923 177.584 0.040 0.000 1.164 254 A CA 1.797 53.909 52.037 0.124 0.000 0.643 254 A CB -0.558 18.486 19.000 0.073 0.000 0.806 254 A HN 0.570 nan 8.150 nan 0.000 0.451 255 E N -1.568 118.579 120.200 -0.087 0.000 2.274 255 E HA -0.122 4.228 4.350 -0.000 0.000 0.194 255 E C 0.908 177.208 176.600 -0.500 0.000 0.996 255 E CA 1.028 57.202 56.400 -0.377 0.000 0.840 255 E CB -0.118 29.192 29.700 -0.650 0.000 0.772 255 E HN 0.662 nan 8.360 nan 0.000 0.491 256 F N -1.329 118.710 119.950 0.148 0.000 2.724 256 F HA 0.230 4.757 4.527 -0.000 0.000 0.306 256 F C -0.071 175.885 175.800 0.260 0.000 1.100 256 F CA -0.319 57.786 58.000 0.175 0.000 1.255 256 F CB 0.593 39.706 39.000 0.187 0.000 1.072 256 F HN -0.073 nan 8.300 nan 0.000 0.589 257 Y N 1.709 122.166 120.300 0.260 0.000 2.488 257 Y HA 0.403 4.952 4.550 -0.000 0.000 0.330 257 Y C -2.283 173.711 175.900 0.155 0.000 1.013 257 Y CA -2.876 55.367 58.100 0.239 0.000 1.304 257 Y CB 1.190 39.861 38.460 0.350 0.000 1.098 257 Y HN -0.146 nan 8.280 nan 0.000 0.498 258 P HA 0.015 nan 4.420 nan 0.000 0.219 258 P C 0.702 177.929 177.300 -0.122 0.000 1.150 258 P CA 0.949 63.994 63.100 -0.091 0.000 0.814 258 P CB 0.323 31.959 31.700 -0.107 0.000 0.787 259 G N 1.602 110.186 108.800 -0.360 0.000 2.544 259 G HA2 0.235 4.195 3.960 -0.000 0.000 0.242 259 G HA3 0.235 4.195 3.960 -0.000 0.000 0.242 259 G C -2.348 172.658 174.900 0.177 0.000 1.247 259 G CA -0.911 44.079 45.100 -0.184 0.000 0.840 259 G HN 0.045 nan 8.290 nan 0.000 0.578 260 P HA -0.004 nan 4.420 nan 0.000 0.264 260 P C -0.268 177.291 177.300 0.433 0.000 1.183 260 P CA 0.726 63.968 63.100 0.236 0.000 0.763 260 P CB 0.660 32.461 31.700 0.168 0.000 0.807 261 M N 1.684 121.450 119.600 0.277 0.000 2.761 261 M HA 0.733 5.213 4.480 -0.000 0.000 0.305 261 M C -0.206 176.105 176.300 0.018 0.000 1.235 261 M CA -0.848 54.566 55.300 0.189 0.000 0.850 261 M CB 2.671 35.330 32.600 0.098 0.000 1.744 261 M HN 0.363 nan 8.290 nan 0.000 0.480 262 A N 0.527 123.251 122.820 -0.160 0.000 2.587 262 A HA 0.921 5.240 4.320 -0.000 0.000 0.293 262 A C -0.865 176.546 177.584 -0.287 0.000 1.087 262 A CA -0.540 51.298 52.037 -0.332 0.000 0.692 262 A CB 2.303 20.770 19.000 -0.889 0.000 1.291 262 A HN 0.767 nan 8.150 nan 0.000 0.407 263 T N -1.513 112.866 114.554 -0.292 0.000 2.676 263 T HA 0.577 4.927 4.350 -0.000 0.000 0.308 263 T C 0.437 174.945 174.700 -0.320 0.000 1.740 263 T CA 0.962 62.913 62.100 -0.248 0.000 0.982 263 T CB 0.549 69.306 68.868 -0.185 0.000 1.724 263 T HN 2.649 nan 8.240 nan 0.000 0.497 264 G N 1.123 109.768 108.800 -0.258 0.000 2.284 264 G HA2 -0.188 3.771 3.960 -0.000 0.000 0.201 264 G HA3 -0.188 3.771 3.960 -0.000 0.000 0.201 264 G C 0.784 175.582 174.900 -0.171 0.000 0.998 264 G CA 1.256 46.186 45.100 -0.283 0.000 0.651 264 G HN 1.090 nan 8.290 nan 0.000 0.489 265 E N 0.458 120.549 120.200 -0.181 0.000 2.209 265 E HA -0.105 4.245 4.350 -0.000 0.000 0.196 265 E C 1.321 177.744 176.600 -0.294 0.000 0.993 265 E CA 1.276 57.570 56.400 -0.177 0.000 0.819 265 E CB -0.231 29.315 29.700 -0.256 0.000 0.745 265 E HN 0.412 nan 8.360 nan 0.000 0.477 266 N N 0.540 119.001 118.700 -0.399 0.000 2.251 266 N HA 0.193 4.933 4.740 -0.000 0.000 0.217 266 N C -0.646 174.181 175.510 -1.139 0.000 1.124 266 N CA 0.154 52.770 53.050 -0.723 0.000 0.843 266 N CB 0.653 38.932 38.487 -0.346 0.000 1.024 266 N HN 0.207 nan 8.380 nan 0.000 0.501 267 L N 0.667 121.405 121.223 -0.809 0.000 2.287 267 L HA 0.395 4.735 4.340 -0.000 0.000 0.287 267 L C -0.201 176.340 176.870 -0.549 0.000 1.022 267 L CA -0.546 53.993 54.840 -0.501 0.000 0.814 267 L CB 0.676 42.709 42.059 -0.042 0.000 1.217 267 L HN -0.070 nan 8.230 nan 0.000 0.420 268 F N 0.789 120.777 119.950 0.064 0.000 2.708 268 F HA 0.220 4.747 4.527 -0.000 0.000 0.300 268 F C 0.821 176.655 175.800 0.058 0.000 1.118 268 F CA -0.477 57.554 58.000 0.052 0.000 1.307 268 F CB 0.292 39.304 39.000 0.021 0.000 0.986 268 F HN 0.414 nan 8.300 nan 0.000 0.522 269 S N -2.512 113.199 115.700 0.018 0.000 2.570 269 S HA 0.266 4.736 4.470 -0.000 0.000 0.270 269 S C 0.339 174.771 174.600 -0.279 0.000 1.149 269 S CA -0.610 57.498 58.200 -0.154 0.000 0.837 269 S CB 0.879 63.675 63.200 -0.674 0.000 1.124 269 S HN 0.349 nan 8.310 nan 0.000 0.465 270 H N 0.483 119.393 119.070 -0.267 0.000 2.457 270 H HA 0.084 4.640 4.556 -0.000 0.000 0.294 270 H C 1.541 176.712 175.328 -0.263 0.000 1.064 270 H CA 1.775 57.634 56.048 -0.314 0.000 1.330 270 H CB -0.338 29.274 29.762 -0.251 0.000 1.395 270 H HN 0.563 nan 8.280 nan 0.000 0.541 271 Q N 0.672 120.026 119.800 -0.744 0.000 2.079 271 Q HA -0.100 4.240 4.340 -0.000 0.000 0.200 271 Q C 1.724 177.586 176.000 -0.229 0.000 0.974 271 Q CA 1.589 57.127 55.803 -0.443 0.000 0.840 271 Q CB 0.072 28.604 28.738 -0.343 0.000 0.898 271 Q HN 0.574 nan 8.270 nan 0.000 0.430 272 D N -0.152 120.131 120.400 -0.195 0.000 2.144 272 D HA -0.074 4.566 4.640 -0.000 0.000 0.200 272 D C 1.697 177.899 176.300 -0.163 0.000 0.978 272 D CA 1.221 55.176 54.000 -0.075 0.000 0.833 272 D CB -0.046 40.745 40.800 -0.015 0.000 0.961 272 D HN 0.271 nan 8.370 nan 0.000 0.470 273 A N 1.195 123.809 122.820 -0.343 0.000 1.902 273 A HA -0.193 4.126 4.320 -0.000 0.000 0.217 273 A C 2.191 179.545 177.584 -0.384 0.000 1.181 273 A CA 1.474 53.217 52.037 -0.491 0.000 0.623 273 A CB -0.507 17.874 19.000 -1.030 0.000 0.818 273 A HN 0.116 nan 8.150 nan 0.000 0.443 274 R N -0.280 120.010 120.500 -0.350 0.000 2.096 274 R HA -0.153 4.186 4.340 -0.000 0.000 0.235 274 R C 1.662 177.677 176.300 -0.475 0.000 1.127 274 R CA 1.703 57.579 56.100 -0.374 0.000 0.968 274 R CB -0.281 29.903 30.300 -0.194 0.000 0.861 274 R HN 0.506 nan 8.270 nan 0.000 0.440 275 N N 0.802 119.266 118.700 -0.393 0.000 2.244 275 N HA -0.164 4.575 4.740 -0.000 0.000 0.183 275 N C 1.647 176.603 175.510 -0.923 0.000 1.016 275 N CA 0.872 53.612 53.050 -0.518 0.000 0.866 275 N CB -0.242 38.083 38.487 -0.269 0.000 0.980 275 N HN 0.199 nan 8.380 nan 0.000 0.430 276 L N 1.202 121.974 121.223 -0.752 0.000 2.017 276 L HA -0.008 4.332 4.340 -0.000 0.000 0.208 276 L C 1.910 178.514 176.870 -0.444 0.000 1.073 276 L CA 1.370 55.882 54.840 -0.547 0.000 0.745 276 L CB -0.596 41.399 42.059 -0.107 0.000 0.894 276 L HN 0.086 nan 8.230 nan 0.000 0.432 277 L N -1.012 119.896 121.223 -0.525 0.000 2.201 277 L HA -0.134 4.206 4.340 -0.000 0.000 0.212 277 L C 2.668 179.237 176.870 -0.502 0.000 1.105 277 L CA 0.956 55.473 54.840 -0.538 0.000 0.775 277 L CB -0.479 41.112 42.059 -0.779 0.000 0.913 277 L HN 0.282 nan 8.230 nan 0.000 0.440 278 R N -1.185 118.888 120.500 -0.712 0.000 2.100 278 R HA -0.049 4.291 4.340 -0.000 0.000 0.220 278 R C 1.499 177.350 176.300 -0.749 0.000 1.091 278 R CA 1.128 56.745 56.100 -0.805 0.000 0.986 278 R CB 0.116 29.630 30.300 -1.311 0.000 0.888 278 R HN 0.295 nan 8.270 nan 0.000 0.444 279 Y N -2.350 117.822 120.300 -0.214 0.000 2.430 279 Y HA 0.336 4.886 4.550 -0.000 0.000 0.254 279 Y C 1.984 177.886 175.900 0.004 0.000 1.088 279 Y CA -0.171 57.875 58.100 -0.091 0.000 1.267 279 Y CB -0.179 38.236 38.460 -0.075 0.000 1.204 279 Y HN 0.016 nan 8.280 nan 0.000 0.515 280 G N 0.247 109.083 108.800 0.059 0.000 2.509 280 G HA2 0.115 4.075 3.960 -0.000 0.000 0.218 280 G HA3 0.115 4.075 3.960 -0.000 0.000 0.218 280 G C 1.665 176.639 174.900 0.122 0.000 1.124 280 G CA 0.562 45.750 45.100 0.147 0.000 0.776 280 G HN 0.585 nan 8.290 nan 0.000 0.547 281 G N -0.166 108.695 108.800 0.101 0.000 2.283 281 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.280 281 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.280 281 G C 0.429 175.399 174.900 0.117 0.000 1.029 281 G CA 0.615 45.777 45.100 0.103 0.000 0.840 281 G HN 0.470 nan 8.290 nan 0.000 0.505 282 M N -1.013 118.687 119.600 0.166 0.000 2.228 282 M HA 0.449 4.929 4.480 -0.000 0.000 0.326 282 M C 0.794 177.211 176.300 0.195 0.000 1.122 282 M CA -0.278 55.149 55.300 0.213 0.000 1.161 282 M CB 0.689 33.462 32.600 0.288 0.000 1.437 282 M HN 0.048 nan 8.290 nan 0.000 0.465 283 R N 2.657 123.195 120.500 0.064 0.000 2.205 283 R HA 0.217 4.556 4.340 -0.000 0.000 0.342 283 R C -1.744 174.297 176.300 -0.431 0.000 1.058 283 R CA -1.657 54.362 56.100 -0.135 0.000 0.904 283 R CB -0.206 30.026 30.300 -0.113 0.000 1.089 283 R HN 0.366 nan 8.270 nan 0.000 0.471 284 P HA -0.169 nan 4.420 nan 0.000 0.228 284 P C -0.093 176.674 177.300 -0.889 0.000 1.151 284 P CA 1.043 63.130 63.100 -1.687 0.000 0.770 284 P CB 0.410 31.000 31.700 -1.849 0.000 0.786 285 D N 0.260 120.328 120.400 -0.552 0.000 2.348 285 D HA -0.106 4.533 4.640 -0.000 0.000 0.211 285 D C 1.654 177.725 176.300 -0.383 0.000 0.998 285 D CA 0.609 54.375 54.000 -0.391 0.000 0.873 285 D CB -0.375 40.261 40.800 -0.273 0.000 0.925 285 D HN 0.357 nan 8.370 nan 0.000 0.524 286 R N -1.192 119.059 120.500 -0.416 0.000 2.591 286 R HA 0.227 4.566 4.340 -0.000 0.000 0.288 286 R C -0.412 175.532 176.300 -0.592 0.000 0.947 286 R CA -0.496 55.337 56.100 -0.446 0.000 1.085 286 R CB 0.104 30.254 30.300 -0.251 0.000 1.618 286 R HN -0.149 nan 8.270 nan 0.000 0.524 287 D N 0.836 120.979 120.400 -0.429 0.000 2.383 287 D HA 0.214 4.853 4.640 -0.000 0.000 0.248 287 D C -0.780 175.236 176.300 -0.474 0.000 1.170 287 D CA 0.207 54.020 54.000 -0.311 0.000 0.977 287 D CB 0.636 41.448 40.800 0.021 0.000 1.120 287 D HN 0.052 nan 8.370 nan 0.000 0.481 288 W N -0.030 121.202 121.300 -0.113 0.000 2.785 288 W HA 0.489 5.149 4.660 -0.000 0.000 0.333 288 W C -0.616 175.705 176.519 -0.330 0.000 1.062 288 W CA -0.749 56.472 57.345 -0.208 0.000 1.233 288 W CB 0.902 30.096 29.460 -0.443 0.000 1.413 288 W HN -0.081 nan 8.180 nan 0.000 0.489 289 L N 2.837 123.994 121.223 -0.110 0.000 2.272 289 L HA 0.359 4.699 4.340 -0.000 0.000 0.289 289 L C 0.483 177.064 176.870 -0.481 0.000 1.032 289 L CA -0.599 53.920 54.840 -0.534 0.000 0.810 289 L CB 1.199 42.855 42.059 -0.673 0.000 1.205 289 L HN 0.549 nan 8.230 nan 0.000 0.422 290 Q N 2.792 122.253 119.800 -0.565 0.000 2.225 290 Q HA 0.255 4.595 4.340 -0.000 0.000 0.259 290 Q C -0.790 175.148 176.000 -0.104 0.000 0.872 290 Q CA -0.451 55.207 55.803 -0.242 0.000 1.042 290 Q CB 0.199 28.854 28.738 -0.138 0.000 1.142 290 Q HN 0.422 nan 8.270 nan 0.000 0.463 291 F N 1.470 121.476 119.950 0.092 0.000 2.629 291 F HA -0.019 4.508 4.527 -0.000 0.000 0.377 291 F C 0.859 176.826 175.800 0.279 0.000 1.101 291 F CA -0.394 57.691 58.000 0.142 0.000 1.301 291 F CB 0.183 39.256 39.000 0.121 0.000 1.062 291 F HN -0.008 nan 8.300 nan 0.000 0.583 292 D N 2.312 122.987 120.400 0.459 0.000 2.440 292 D HA 0.176 4.815 4.640 -0.000 0.000 0.239 292 D C 0.825 177.346 176.300 0.369 0.000 1.084 292 D CA -0.729 53.510 54.000 0.398 0.000 0.843 292 D CB 1.040 42.117 40.800 0.462 0.000 1.097 292 D HN 0.650 nan 8.370 nan 0.000 0.531 293 C N 3.328 122.784 119.300 0.260 0.000 2.411 293 C HA 0.012 4.472 4.460 -0.000 0.000 0.279 293 C C 2.464 177.540 174.990 0.145 0.000 1.288 293 C CA 0.911 60.052 59.018 0.205 0.000 1.764 293 C CB -1.329 26.399 27.740 -0.020 0.000 1.974 293 C HN 0.609 nan 8.230 nan 0.000 0.498 294 A N 0.918 123.805 122.820 0.112 0.000 2.019 294 A HA 0.110 4.430 4.320 -0.000 0.000 0.219 294 A C 2.145 179.716 177.584 -0.023 0.000 1.164 294 A CA 1.730 53.739 52.037 -0.046 0.000 0.644 294 A CB -0.538 18.313 19.000 -0.248 0.000 0.805 294 A HN 0.766 nan 8.150 nan 0.000 0.449 295 L N -1.140 120.123 121.223 0.067 0.000 2.693 295 L HA 0.179 4.519 4.340 -0.000 0.000 0.235 295 L C 0.273 177.102 176.870 -0.069 0.000 1.127 295 L CA 0.056 54.848 54.840 -0.080 0.000 0.914 295 L CB 0.524 42.579 42.059 -0.007 0.000 1.193 295 L HN 0.126 nan 8.230 nan 0.000 0.502 296 S N -0.714 115.056 115.700 0.116 0.000 2.272 296 S HA 0.282 4.751 4.470 -0.000 0.000 0.207 296 S C -0.435 174.334 174.600 0.282 0.000 1.336 296 S CA -0.477 57.839 58.200 0.194 0.000 1.259 296 S CB -0.046 63.367 63.200 0.355 0.000 1.130 296 S HN 0.349 nan 8.310 nan 0.000 0.444 297 Y N 0.273 120.688 120.300 0.191 0.000 4.409 297 Y HA -0.258 4.292 4.550 -0.000 0.000 0.228 297 Y C 1.174 177.322 175.900 0.413 0.000 1.108 297 Y CA 0.967 59.266 58.100 0.333 0.000 1.955 297 Y CB -2.093 36.678 38.460 0.519 0.000 1.615 297 Y HN 0.841 nan 8.280 nan 0.000 0.665 298 G N -0.468 108.532 108.800 0.333 0.000 2.741 298 G HA2 -0.146 3.813 3.960 -0.000 0.000 0.222 298 G HA3 -0.146 3.813 3.960 -0.000 0.000 0.222 298 G C 0.305 175.325 174.900 0.200 0.000 1.364 298 G CA -0.212 45.047 45.100 0.265 0.000 0.866 298 G HN 0.796 nan 8.290 nan 0.000 0.555 299 L N 0.010 121.282 121.223 0.081 0.000 2.141 299 L HA 0.060 4.400 4.340 -0.000 0.000 0.209 299 L C 2.999 179.886 176.870 0.028 0.000 1.094 299 L CA 2.918 57.700 54.840 -0.097 0.000 0.763 299 L CB -0.905 40.745 42.059 -0.682 0.000 0.908 299 L HN 0.758 nan 8.230 nan 0.000 0.437 300 C N -0.275 119.123 119.300 0.163 0.000 2.413 300 C HA -0.130 4.330 4.460 -0.000 0.000 0.277 300 C C 2.705 177.521 174.990 -0.290 0.000 1.265 300 C CA 1.091 60.084 59.018 -0.042 0.000 1.752 300 C CB -0.801 26.727 27.740 -0.353 0.000 1.998 300 C HN 0.674 nan 8.230 nan 0.000 0.489 301 E N -0.389 119.678 120.200 -0.222 0.000 2.086 301 E HA -0.133 4.216 4.350 -0.000 0.000 0.190 301 E C 1.861 178.444 176.600 -0.028 0.000 0.975 301 E CA 0.956 57.266 56.400 -0.151 0.000 0.813 301 E CB -0.587 29.195 29.700 0.135 0.000 0.768 301 E HN 0.668 nan 8.360 nan 0.000 0.457 302 Y N 1.388 121.659 120.300 -0.049 0.000 2.207 302 Y HA -0.238 4.312 4.550 -0.000 0.000 0.287 302 Y C 2.023 177.884 175.900 -0.065 0.000 1.156 302 Y CA 2.182 60.260 58.100 -0.038 0.000 1.182 302 Y CB 0.017 38.465 38.460 -0.019 0.000 0.979 302 Y HN 0.160 nan 8.280 nan 0.000 0.521 303 Q N -0.615 119.210 119.800 0.042 0.000 2.170 303 Q HA -0.197 4.142 4.340 -0.000 0.000 0.203 303 Q C 2.276 178.211 176.000 -0.108 0.000 0.976 303 Q CA 1.415 57.222 55.803 0.007 0.000 0.858 303 Q CB -0.156 28.618 28.738 0.061 0.000 0.907 303 Q HN 0.496 nan 8.270 nan 0.000 0.433 304 R N -0.364 120.018 120.500 -0.196 0.000 2.090 304 R HA -0.043 4.296 4.340 -0.000 0.000 0.228 304 R C 2.262 178.394 176.300 -0.279 0.000 1.110 304 R CA 1.408 57.325 56.100 -0.306 0.000 0.973 304 R CB -0.106 29.876 30.300 -0.529 0.000 0.869 304 R HN 0.175 nan 8.270 nan 0.000 0.440 305 T N 1.607 115.993 114.554 -0.279 0.000 2.746 305 T HA -0.073 4.277 4.350 -0.000 0.000 0.267 305 T C 1.826 176.341 174.700 -0.309 0.000 1.039 305 T CA 0.924 62.817 62.100 -0.345 0.000 1.142 305 T CB -0.089 68.445 68.868 -0.557 0.000 0.866 305 T HN 0.129 nan 8.240 nan 0.000 0.444 306 L N 0.704 121.745 121.223 -0.304 0.000 2.083 306 L HA -0.109 4.230 4.340 -0.000 0.000 0.209 306 L C 2.788 179.611 176.870 -0.078 0.000 1.083 306 L CA 1.180 55.919 54.840 -0.168 0.000 0.752 306 L CB -0.401 41.602 42.059 -0.093 0.000 0.899 306 L HN 0.202 nan 8.230 nan 0.000 0.433 307 E N 0.003 120.148 120.200 -0.091 0.000 2.106 307 E HA -0.154 4.196 4.350 -0.000 0.000 0.192 307 E C 2.102 178.677 176.600 -0.041 0.000 0.984 307 E CA 1.004 57.369 56.400 -0.060 0.000 0.806 307 E CB -0.128 29.516 29.700 -0.093 0.000 0.750 307 E HN 0.193 nan 8.360 nan 0.000 0.458 308 V N 0.781 120.656 119.914 -0.065 0.000 2.343 308 V HA -0.247 3.873 4.120 -0.000 0.000 0.247 308 V C 2.403 178.538 176.094 0.068 0.000 1.051 308 V CA 1.445 63.746 62.300 0.001 0.000 1.036 308 V CB -0.465 31.315 31.823 -0.071 0.000 0.654 308 V HN 0.334 nan 8.190 nan 0.000 0.451 309 L N -0.344 120.878 121.223 -0.000 0.000 2.042 309 L HA -0.234 4.106 4.340 -0.000 0.000 0.210 309 L C 2.582 179.550 176.870 0.164 0.000 1.076 309 L CA 1.974 56.858 54.840 0.074 0.000 0.749 309 L CB -0.884 41.218 42.059 0.072 0.000 0.893 309 L HN 0.373 nan 8.230 nan 0.000 0.432 310 K N -0.353 120.102 120.400 0.092 0.000 2.032 310 K HA -0.141 4.178 4.320 -0.000 0.000 0.209 310 K C 1.956 178.586 176.600 0.051 0.000 1.048 310 K CA 1.841 58.172 56.287 0.073 0.000 0.927 310 K CB -0.404 32.117 32.500 0.034 0.000 0.712 310 K HN 0.250 nan 8.250 nan 0.000 0.441 311 T N 0.429 114.996 114.554 0.022 0.000 2.897 311 T HA -0.129 4.221 4.350 -0.000 0.000 0.271 311 T C 1.083 175.643 174.700 -0.233 0.000 1.084 311 T CA 1.084 63.128 62.100 -0.094 0.000 1.123 311 T CB -0.167 68.634 68.868 -0.111 0.000 0.865 311 T HN 0.316 nan 8.240 nan 0.000 0.496 312 H N -0.789 118.317 119.070 0.060 0.000 2.592 312 H HA 0.362 4.918 4.556 -0.000 0.000 0.279 312 H C 1.726 177.176 175.328 0.203 0.000 1.089 312 H CA 0.368 56.488 56.048 0.120 0.000 1.150 312 H CB 0.555 30.389 29.762 0.120 0.000 1.575 312 H HN 0.470 nan 8.280 nan 0.000 0.547 313 G N 0.954 109.871 108.800 0.195 0.000 2.143 313 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.248 313 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.248 313 G C -0.449 174.499 174.900 0.080 0.000 0.991 313 G CA -0.044 45.113 45.100 0.095 0.000 0.689 313 G HN 0.245 nan 8.290 nan 0.000 0.522 314 W N 0.536 121.839 121.300 0.006 0.000 2.449 314 W HA 0.699 5.359 4.660 -0.000 0.000 0.331 314 W C 0.753 177.266 176.519 -0.010 0.000 1.119 314 W CA -0.157 57.180 57.345 -0.012 0.000 1.240 314 W CB 1.549 31.006 29.460 -0.005 0.000 1.251 314 W HN 0.236 nan 8.180 nan 0.000 0.576 315 S N 2.647 118.459 115.700 0.186 0.000 2.554 315 S HA 0.312 4.782 4.470 -0.000 0.000 0.278 315 S C -1.589 173.116 174.600 0.174 0.000 1.242 315 S CA -1.420 56.854 58.200 0.123 0.000 1.051 315 S CB 1.103 64.328 63.200 0.041 0.000 0.986 315 S HN 0.215 nan 8.310 nan 0.000 0.502 316 P HA -0.048 nan 4.420 nan 0.000 0.225 316 P C 1.221 178.630 177.300 0.182 0.000 1.148 316 P CA 0.787 63.979 63.100 0.154 0.000 0.779 316 P CB -0.038 31.734 31.700 0.119 0.000 0.780 317 S N -1.309 114.486 115.700 0.159 0.000 2.603 317 S HA -0.017 4.452 4.470 -0.000 0.000 0.229 317 S C 1.661 176.407 174.600 0.244 0.000 0.972 317 S CA 0.392 58.703 58.200 0.186 0.000 0.935 317 S CB -0.636 62.641 63.200 0.129 0.000 0.769 317 S HN 0.024 nan 8.310 nan 0.000 0.536 318 R N 0.175 120.805 120.500 0.215 0.000 2.310 318 R HA 0.273 4.613 4.340 -0.000 0.000 0.202 318 R C -0.208 176.311 176.300 0.365 0.000 0.933 318 R CA -0.030 56.195 56.100 0.209 0.000 1.054 318 R CB -0.813 29.649 30.300 0.270 0.000 0.985 318 R HN 0.410 nan 8.270 nan 0.000 0.489 319 C N 1.547 121.047 119.300 0.333 0.000 2.307 319 C HA 0.531 4.991 4.460 -0.000 0.000 0.340 319 C C 0.650 175.828 174.990 0.314 0.000 1.275 319 C CA -0.607 58.585 59.018 0.289 0.000 1.811 319 C CB 0.087 28.006 27.740 0.299 0.000 2.372 319 C HN 0.266 nan 8.230 nan 0.000 0.531 320 I N 5.008 125.722 120.570 0.240 0.000 2.641 320 I HA 0.226 4.396 4.170 -0.000 0.000 0.275 320 I C -2.410 173.800 176.117 0.155 0.000 1.129 320 I CA -1.491 59.936 61.300 0.212 0.000 1.094 320 I CB 1.235 39.351 38.000 0.193 0.000 1.232 320 I HN 0.326 nan 8.210 nan 0.000 0.503 321 P HA -0.079 nan 4.420 nan 0.000 0.265 321 P C -0.398 176.959 177.300 0.095 0.000 1.187 321 P CA 0.442 63.608 63.100 0.111 0.000 0.766 321 P CB 0.307 32.009 31.700 0.002 0.000 0.820 322 H N 1.779 120.887 119.070 0.062 0.000 2.544 322 H HA 0.372 4.927 4.556 -0.000 0.000 0.365 322 H C 1.284 176.648 175.328 0.061 0.000 1.268 322 H CA 0.715 56.819 56.048 0.093 0.000 1.400 322 H CB 0.651 30.504 29.762 0.150 0.000 1.538 322 H HN 0.691 nan 8.280 nan 0.000 0.597 323 G N 0.607 108.983 108.800 -0.706 0.000 2.339 323 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.209 323 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.209 323 G C 1.085 176.002 174.900 0.027 0.000 1.015 323 G CA 0.457 45.435 45.100 -0.202 0.000 0.635 323 G HN 1.639 nan 8.290 nan 0.000 0.499 324 G N 0.243 108.886 108.800 -0.262 0.000 2.305 324 G HA2 0.065 4.025 3.960 -0.000 0.000 0.287 324 G HA3 0.065 4.025 3.960 -0.000 0.000 0.287 324 G C 0.129 174.983 174.900 -0.077 0.000 1.036 324 G CA 1.651 46.600 45.100 -0.253 0.000 0.887 324 G HN 2.396 nan 8.290 nan 0.000 0.505 325 H N -3.977 115.100 119.070 0.012 0.000 2.651 325 H HA 0.756 5.312 4.556 -0.000 0.000 0.353 325 H C 1.098 176.429 175.328 0.005 0.000 1.178 325 H CA -0.866 55.233 56.048 0.085 0.000 1.224 325 H CB 0.727 30.517 29.762 0.047 0.000 1.702 325 H HN 0.003 nan 8.280 nan 0.000 0.550 326 Q N 0.395 120.350 119.800 0.259 0.000 2.291 326 Q HA -0.078 4.262 4.340 -0.000 0.000 0.206 326 Q C 1.841 177.867 176.000 0.044 0.000 0.976 326 Q CA 1.443 57.300 55.803 0.091 0.000 0.875 326 Q CB -0.174 28.576 28.738 0.021 0.000 0.927 326 Q HN 0.749 nan 8.270 nan 0.000 0.450 327 M N -0.184 119.524 119.600 0.178 0.000 2.086 327 M HA -0.157 4.322 4.480 -0.000 0.000 0.261 327 M C 1.804 178.122 176.300 0.031 0.000 1.067 327 M CA 1.723 57.067 55.300 0.072 0.000 1.116 327 M CB -0.379 32.240 32.600 0.033 0.000 1.348 327 M HN 0.050 nan 8.290 nan 0.000 0.407 328 S N 0.461 116.189 115.700 0.045 0.000 2.368 328 S HA -0.112 4.358 4.470 -0.000 0.000 0.225 328 S C 1.871 176.402 174.600 -0.114 0.000 1.030 328 S CA 1.590 59.695 58.200 -0.158 0.000 0.999 328 S CB -0.670 62.315 63.200 -0.359 0.000 0.844 328 S HN 0.555 nan 8.310 nan 0.000 0.459 329 L N 1.782 122.959 121.223 -0.077 0.000 2.043 329 L HA -0.191 4.149 4.340 -0.000 0.000 0.212 329 L C 2.411 179.248 176.870 -0.055 0.000 1.075 329 L CA 1.115 55.928 54.840 -0.046 0.000 0.752 329 L CB -0.656 41.406 42.059 0.004 0.000 0.891 329 L HN 0.358 nan 8.230 nan 0.000 0.432 330 N N 0.191 118.877 118.700 -0.022 0.000 2.142 330 N HA -0.132 4.608 4.740 -0.000 0.000 0.186 330 N C 1.938 177.453 175.510 0.008 0.000 1.023 330 N CA 1.452 54.533 53.050 0.051 0.000 0.852 330 N CB -0.066 38.463 38.487 0.071 0.000 0.998 330 N HN 0.345 nan 8.380 nan 0.000 0.424 331 I N 1.319 121.839 120.570 -0.083 0.000 2.226 331 I HA -0.211 3.959 4.170 -0.000 0.000 0.245 331 I C 2.498 178.578 176.117 -0.062 0.000 1.100 331 I CA 0.746 61.969 61.300 -0.127 0.000 1.374 331 I CB -0.336 37.506 38.000 -0.262 0.000 1.057 331 I HN 0.044 nan 8.210 nan 0.000 0.413 332 A N 1.012 123.804 122.820 -0.047 0.000 1.865 332 A HA -0.194 4.126 4.320 -0.000 0.000 0.217 332 A C 2.572 180.158 177.584 0.003 0.000 1.191 332 A CA 2.066 54.106 52.037 0.005 0.000 0.623 332 A CB -0.964 18.045 19.000 0.015 0.000 0.826 332 A HN 0.423 nan 8.150 nan 0.000 0.444 333 A N -0.834 121.958 122.820 -0.046 0.000 1.933 333 A HA 0.128 4.448 4.320 -0.000 0.000 0.218 333 A C 2.356 179.953 177.584 0.021 0.000 1.175 333 A CA 2.017 54.002 52.037 -0.087 0.000 0.628 333 A CB -1.207 17.574 19.000 -0.365 0.000 0.814 333 A HN 0.734 nan 8.150 nan 0.000 0.444 334 G N -0.882 107.961 108.800 0.073 0.000 2.426 334 G HA2 0.100 4.060 3.960 -0.000 0.000 0.214 334 G HA3 0.100 4.060 3.960 -0.000 0.000 0.214 334 G C 1.288 176.187 174.900 -0.000 0.000 1.156 334 G CA 0.741 45.896 45.100 0.092 0.000 0.802 334 G HN 0.410 nan 8.290 nan 0.000 0.534 335 L N 0.247 121.444 121.223 -0.044 0.000 2.640 335 L HA 0.333 4.673 4.340 -0.000 0.000 0.230 335 L C 1.530 178.405 176.870 0.007 0.000 1.123 335 L CA 0.266 55.057 54.840 -0.081 0.000 0.900 335 L CB 0.266 42.235 42.059 -0.150 0.000 1.146 335 L HN 0.309 nan 8.230 nan 0.000 0.484 336 G N 1.408 110.232 108.800 0.039 0.000 2.248 336 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.263 336 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.263 336 G C 0.073 175.040 174.900 0.111 0.000 1.082 336 G CA -0.168 44.976 45.100 0.073 0.000 0.863 336 G HN 0.197 nan 8.290 nan 0.000 0.495 337 L N -0.790 120.507 121.223 0.124 0.000 2.479 337 L HA 0.504 4.844 4.340 -0.000 0.000 0.248 337 L C 2.113 179.112 176.870 0.215 0.000 1.205 337 L CA 0.057 55.005 54.840 0.180 0.000 0.817 337 L CB 0.252 42.418 42.059 0.178 0.000 1.162 337 L HN 0.214 nan 8.230 nan 0.000 0.486 338 G N -0.776 108.199 108.800 0.292 0.000 2.484 338 G HA2 0.339 4.299 3.960 -0.000 0.000 0.218 338 G HA3 0.339 4.299 3.960 -0.000 0.000 0.218 338 G C 0.546 175.667 174.900 0.369 0.000 1.130 338 G CA 0.753 46.077 45.100 0.372 0.000 0.784 338 G HN 0.948 nan 8.290 nan 0.000 0.543 339 G N -1.168 107.825 108.800 0.321 0.000 2.368 339 G HA2 0.280 4.240 3.960 -0.000 0.000 0.269 339 G HA3 0.280 4.240 3.960 -0.000 0.000 0.269 339 G C -1.804 173.199 174.900 0.171 0.000 1.291 339 G CA -0.267 45.027 45.100 0.323 0.000 0.903 339 G HN 0.434 nan 8.290 nan 0.000 0.483 340 N N -0.641 118.094 118.700 0.059 0.000 2.396 340 N HA 0.414 5.154 4.740 -0.000 0.000 0.275 340 N C -1.021 174.344 175.510 -0.242 0.000 1.218 340 N CA -0.534 52.481 53.050 -0.058 0.000 0.812 340 N CB 2.633 41.053 38.487 -0.111 0.000 1.592 340 N HN 0.633 nan 8.380 nan 0.000 0.480 341 E N 0.550 120.520 120.200 -0.382 0.000 2.349 341 E HA 0.314 4.664 4.350 -0.000 0.000 0.262 341 E C -1.336 174.747 176.600 -0.862 0.000 1.088 341 E CA -0.258 55.571 56.400 -0.951 0.000 0.899 341 E CB 1.172 30.444 29.700 -0.713 0.000 1.044 341 E HN 0.356 nan 8.360 nan 0.000 0.420 342 S N 2.078 117.117 115.700 -1.102 0.000 2.536 342 S HA 0.408 4.877 4.470 -0.000 0.000 0.271 342 S C -1.967 172.105 174.600 -0.879 0.000 1.134 342 S CA -0.618 57.119 58.200 -0.772 0.000 0.897 342 S CB 0.500 63.460 63.200 -0.400 0.000 1.094 342 S HN 0.456 nan 8.310 nan 0.000 0.473 343 Y N 4.112 124.245 120.300 -0.278 0.000 2.712 343 Y HA 0.377 4.927 4.550 -0.000 0.000 0.328 343 Y C -1.992 173.817 175.900 -0.151 0.000 0.995 343 Y CA -1.838 56.143 58.100 -0.198 0.000 1.283 343 Y CB 1.216 39.669 38.460 -0.011 0.000 1.092 343 Y HN 0.500 nan 8.280 nan 0.000 0.519 344 P HA -0.111 nan 4.420 nan 0.000 0.216 344 P C 0.192 177.549 177.300 0.096 0.000 1.153 344 P CA 1.617 64.768 63.100 0.086 0.000 0.848 344 P CB 0.460 32.267 31.700 0.179 0.000 0.787 345 D N -1.375 119.082 120.400 0.094 0.000 2.593 345 D HA 0.236 4.876 4.640 -0.000 0.000 0.241 345 D C 0.204 176.414 176.300 -0.149 0.000 1.257 345 D CA 0.189 54.180 54.000 -0.015 0.000 0.828 345 D CB 0.707 41.493 40.800 -0.023 0.000 1.049 345 D HN 0.209 nan 8.370 nan 0.000 0.490 346 L N -0.425 120.683 121.223 -0.190 0.000 2.409 346 L HA 0.345 4.685 4.340 -0.000 0.000 0.262 346 L C -0.242 176.353 176.870 -0.459 0.000 0.992 346 L CA -0.976 53.522 54.840 -0.570 0.000 0.817 346 L CB 2.061 43.532 42.059 -0.980 0.000 1.350 346 L HN -0.042 nan 8.230 nan 0.000 0.411 347 F N -0.078 119.770 119.950 -0.170 0.000 3.093 347 F HA -0.237 4.290 4.527 -0.000 0.000 0.287 347 F C 0.674 176.411 175.800 -0.104 0.000 0.882 347 F CA 0.045 57.974 58.000 -0.118 0.000 1.063 347 F CB -1.374 37.528 39.000 -0.164 0.000 1.097 347 F HN 0.544 nan 8.300 nan 0.000 0.604 348 Q N 1.887 121.652 119.800 -0.058 0.000 2.306 348 Q HA 0.204 4.544 4.340 -0.000 0.000 0.241 348 Q C -1.032 174.732 176.000 -0.394 0.000 0.948 348 Q CA -1.245 54.449 55.803 -0.182 0.000 0.886 348 Q CB 0.612 29.263 28.738 -0.145 0.000 1.227 348 Q HN 0.063 nan 8.270 nan 0.000 0.457 349 P HA 0.025 nan 4.420 nan 0.000 0.257 349 P C -0.591 176.363 177.300 -0.577 0.000 1.281 349 P CA 0.226 63.006 63.100 -0.534 0.000 0.826 349 P CB 0.108 31.521 31.700 -0.478 0.000 1.237 350 Y N 1.210 121.304 120.300 -0.343 0.000 2.573 350 Y HA 0.467 5.017 4.550 -0.000 0.000 0.346 350 Y C 1.688 177.440 175.900 -0.248 0.000 1.198 350 Y CA 0.409 58.066 58.100 -0.738 0.000 1.627 350 Y CB -0.375 37.428 38.460 -1.095 0.000 1.457 350 Y HN 0.125 nan 8.280 nan 0.000 0.483 351 G N -0.337 108.519 108.800 0.093 0.000 2.534 351 G HA2 0.385 4.345 3.960 -0.000 0.000 0.142 351 G HA3 0.385 4.345 3.960 -0.000 0.000 0.142 351 G C 0.085 174.993 174.900 0.014 0.000 1.178 351 G CA 0.040 45.264 45.100 0.206 0.000 1.037 351 G HN 1.043 nan 8.290 nan 0.000 0.474 352 G N -0.810 107.865 108.800 -0.208 0.000 2.574 352 G HA2 0.243 4.202 3.960 -0.000 0.000 0.282 352 G HA3 0.243 4.202 3.960 -0.000 0.000 0.282 352 G C -0.024 174.398 174.900 -0.796 0.000 1.257 352 G CA 0.951 45.783 45.100 -0.447 0.000 0.956 352 G HN 1.620 nan 8.290 nan 0.000 0.560 353 F N -0.688 119.323 119.950 0.102 0.000 2.754 353 F HA 0.639 5.165 4.527 -0.000 0.000 0.320 353 F C -2.292 173.562 175.800 0.090 0.000 1.156 353 F CA -1.752 56.300 58.000 0.087 0.000 0.950 353 F CB 1.084 40.109 39.000 0.042 0.000 1.388 353 F HN 0.364 nan 8.300 nan 0.000 0.485 354 P HA 0.071 nan 4.420 nan 0.000 0.269 354 P C -1.033 176.361 177.300 0.156 0.000 1.209 354 P CA 0.010 63.219 63.100 0.182 0.000 0.776 354 P CB 0.382 32.165 31.700 0.139 0.000 0.876 355 D N 1.452 121.922 120.400 0.117 0.000 2.472 355 D HA 0.224 4.864 4.640 -0.000 0.000 0.237 355 D C 1.601 177.941 176.300 0.066 0.000 1.141 355 D CA 1.742 55.795 54.000 0.089 0.000 0.875 355 D CB -0.156 40.684 40.800 0.068 0.000 1.192 355 D HN 0.665 nan 8.370 nan 0.000 0.450 356 G N 0.785 109.615 108.800 0.050 0.000 2.148 356 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.254 356 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.254 356 G C 0.279 175.182 174.900 0.005 0.000 0.981 356 G CA 0.300 45.414 45.100 0.023 0.000 0.670 356 G HN 0.599 nan 8.290 nan 0.000 0.528 357 V N 1.735 121.654 119.914 0.007 0.000 2.432 357 V HA 0.704 4.824 4.120 -0.000 0.000 0.275 357 V C 0.484 176.498 176.094 -0.132 0.000 1.043 357 V CA -1.100 61.170 62.300 -0.050 0.000 0.925 357 V CB 0.885 32.688 31.823 -0.033 0.000 0.985 357 V HN 0.310 nan 8.190 nan 0.000 0.466 358 R N 4.689 125.100 120.500 -0.148 0.000 2.457 358 R HA 0.487 4.827 4.340 -0.000 0.000 0.284 358 R C -0.875 175.255 176.300 -0.284 0.000 1.024 358 R CA -0.518 55.472 56.100 -0.183 0.000 1.025 358 R CB 1.628 31.853 30.300 -0.125 0.000 1.063 358 R HN 0.536 nan 8.270 nan 0.000 0.493 359 V N 3.333 123.041 119.914 -0.343 0.000 2.257 359 V HA 0.236 4.356 4.120 -0.000 0.000 0.269 359 V C 0.002 175.878 176.094 -0.363 0.000 1.040 359 V CA -0.370 61.647 62.300 -0.472 0.000 0.813 359 V CB 0.687 32.030 31.823 -0.801 0.000 1.065 359 V HN 0.600 nan 8.190 nan 0.000 0.457 360 E N 4.355 124.417 120.200 -0.229 0.000 2.155 360 E HA 0.450 4.800 4.350 -0.000 0.000 0.264 360 E C -0.285 176.271 176.600 -0.073 0.000 0.886 360 E CA -0.463 55.847 56.400 -0.150 0.000 0.752 360 E CB 1.015 30.651 29.700 -0.107 0.000 1.133 360 E HN 0.645 nan 8.360 nan 0.000 0.414 361 N N 2.240 120.908 118.700 -0.053 0.000 2.921 361 N HA -0.158 4.582 4.740 -0.000 0.000 0.248 361 N C 0.494 176.123 175.510 0.197 0.000 1.118 361 N CA 0.789 53.872 53.050 0.056 0.000 0.740 361 N CB -1.124 37.395 38.487 0.053 0.000 1.091 361 N HN 0.974 nan 8.380 nan 0.000 0.553 362 G N -0.520 108.274 108.800 -0.011 0.000 2.160 362 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.251 362 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.251 362 G C -0.199 174.555 174.900 -0.244 0.000 1.008 362 G CA 1.178 46.226 45.100 -0.087 0.000 0.724 362 G HN 0.778 nan 8.290 nan 0.000 0.514 363 H N -1.095 117.878 119.070 -0.162 0.000 2.928 363 H HA 0.743 5.298 4.556 -0.000 0.000 0.371 363 H C 0.215 175.399 175.328 -0.240 0.000 1.186 363 H CA -0.247 55.723 56.048 -0.129 0.000 1.134 363 H CB 1.670 31.417 29.762 -0.025 0.000 1.824 363 H HN 0.626 nan 8.280 nan 0.000 0.554 364 I N -2.118 118.391 120.570 -0.102 0.000 3.042 364 I HA 0.718 4.888 4.170 -0.000 0.000 0.310 364 I C -0.807 175.245 176.117 -0.108 0.000 1.117 364 I CA -0.551 60.620 61.300 -0.215 0.000 1.003 364 I CB 2.408 40.151 38.000 -0.428 0.000 1.228 364 I HN 0.441 nan 8.210 nan 0.000 0.443 365 T N 4.811 119.297 114.554 -0.114 0.000 2.815 365 T HA 0.471 4.821 4.350 -0.000 0.000 0.289 365 T C -0.122 174.525 174.700 -0.089 0.000 1.000 365 T CA -0.465 61.583 62.100 -0.088 0.000 0.958 365 T CB 0.918 69.749 68.868 -0.061 0.000 0.944 365 T HN 0.463 nan 8.240 nan 0.000 0.442 366 M N 5.916 125.422 119.600 -0.156 0.000 2.356 366 M HA 0.173 4.653 4.480 -0.000 0.000 0.348 366 M C -1.973 174.332 176.300 0.009 0.000 1.595 366 M CA -2.222 52.982 55.300 -0.161 0.000 1.095 366 M CB -0.468 31.772 32.600 -0.600 0.000 1.963 366 M HN 0.314 nan 8.290 nan 0.000 0.459 367 P HA 0.116 nan 4.420 nan 0.000 0.274 367 P C -0.626 176.814 177.300 0.232 0.000 1.231 367 P CA -0.266 62.911 63.100 0.127 0.000 0.790 367 P CB 0.945 32.697 31.700 0.088 0.000 0.951 368 D N 2.222 122.733 120.400 0.184 0.000 2.671 368 D HA 0.168 4.807 4.640 -0.000 0.000 0.228 368 D C 0.180 176.518 176.300 0.064 0.000 1.102 368 D CA 0.311 54.396 54.000 0.142 0.000 1.044 368 D CB -0.172 40.677 40.800 0.082 0.000 1.113 368 D HN 0.232 nan 8.370 nan 0.000 0.480 369 L N 2.335 123.609 121.223 0.084 0.000 2.334 369 L HA 0.335 4.675 4.340 -0.000 0.000 0.277 369 L C -1.895 174.975 176.870 0.000 0.000 1.075 369 L CA -1.896 52.967 54.840 0.039 0.000 0.804 369 L CB 1.201 43.292 42.059 0.053 0.000 1.174 369 L HN -0.061 nan 8.230 nan 0.000 0.438 370 P HA 0.122 nan 4.420 nan 0.000 0.271 370 P C 0.362 177.657 177.300 -0.007 0.000 1.216 370 P CA 0.543 63.631 63.100 -0.021 0.000 0.776 370 P CB 1.114 32.810 31.700 -0.007 0.000 0.881 371 G N 2.850 111.643 108.800 -0.013 0.000 2.539 371 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.256 371 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.256 371 G C 0.890 175.773 174.900 -0.028 0.000 1.233 371 G CA 0.089 45.193 45.100 0.007 0.000 0.936 371 G HN 0.431 nan 8.290 nan 0.000 0.571 372 I N 1.770 122.281 120.570 -0.098 0.000 2.493 372 I HA 0.177 4.347 4.170 -0.000 0.000 0.254 372 I C 2.362 178.324 176.117 -0.258 0.000 1.160 372 I CA 1.744 62.882 61.300 -0.270 0.000 1.445 372 I CB -0.438 37.148 38.000 -0.690 0.000 1.086 372 I HN 1.956 nan 8.210 nan 0.000 0.433 373 G N -0.069 108.634 108.800 -0.162 0.000 2.134 373 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.209 373 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.209 373 G C 0.634 175.558 174.900 0.040 0.000 0.993 373 G CA -0.201 44.878 45.100 -0.036 0.000 0.669 373 G HN 0.336 nan 8.290 nan 0.000 0.519 374 F N 0.646 120.683 119.950 0.146 0.000 2.202 374 F HA -0.046 4.481 4.527 -0.000 0.000 0.301 374 F C 2.537 178.382 175.800 0.074 0.000 1.082 374 F CA 1.419 59.518 58.000 0.165 0.000 1.313 374 F CB 0.020 39.176 39.000 0.261 0.000 1.024 374 F HN 0.249 nan 8.300 nan 0.000 0.495 375 E N 0.219 120.478 120.200 0.098 0.000 2.209 375 E HA -0.162 4.188 4.350 -0.000 0.000 0.196 375 E C 2.364 178.911 176.600 -0.088 0.000 0.993 375 E CA 1.040 57.265 56.400 -0.293 0.000 0.819 375 E CB -0.773 28.684 29.700 -0.404 0.000 0.745 375 E HN 0.376 nan 8.360 nan 0.000 0.477 376 G N 0.256 109.074 108.800 0.030 0.000 2.509 376 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.218 376 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.218 376 G C 0.639 175.597 174.900 0.097 0.000 1.124 376 G CA 0.060 45.195 45.100 0.058 0.000 0.776 376 G HN 0.104 nan 8.290 nan 0.000 0.547 377 K N 1.283 121.767 120.400 0.141 0.000 2.357 377 K HA 0.288 4.608 4.320 -0.000 0.000 0.251 377 K C 1.757 178.438 176.600 0.135 0.000 1.069 377 K CA 0.165 56.535 56.287 0.139 0.000 0.994 377 K CB 0.638 33.241 32.500 0.172 0.000 1.411 377 K HN 0.149 nan 8.250 nan 0.000 0.450 378 S N 2.716 118.482 115.700 0.110 0.000 2.368 378 S HA -0.269 4.201 4.470 -0.000 0.000 0.226 378 S C 1.401 176.042 174.600 0.068 0.000 1.044 378 S CA 1.936 60.206 58.200 0.117 0.000 1.062 378 S CB -0.374 62.873 63.200 0.079 0.000 0.931 378 S HN 0.813 nan 8.310 nan 0.000 0.440 379 D N 1.254 121.662 120.400 0.013 0.000 2.263 379 D HA -0.081 4.559 4.640 -0.000 0.000 0.208 379 D C 2.017 178.250 176.300 -0.111 0.000 0.971 379 D CA 0.834 54.801 54.000 -0.054 0.000 0.867 379 D CB -0.405 40.350 40.800 -0.076 0.000 0.929 379 D HN 0.512 nan 8.370 nan 0.000 0.492 380 L N -0.938 120.240 121.223 -0.076 0.000 2.145 380 L HA -0.079 4.261 4.340 -0.000 0.000 0.201 380 L C 2.495 179.313 176.870 -0.087 0.000 1.075 380 L CA 0.464 55.219 54.840 -0.141 0.000 0.773 380 L CB -0.302 41.711 42.059 -0.077 0.000 0.936 380 L HN -0.122 nan 8.230 nan 0.000 0.451 381 Y N 1.397 121.635 120.300 -0.104 0.000 2.256 381 Y HA -0.322 4.227 4.550 -0.000 0.000 0.288 381 Y C 2.602 178.416 175.900 -0.143 0.000 1.155 381 Y CA 1.952 59.976 58.100 -0.127 0.000 1.203 381 Y CB -0.264 38.183 38.460 -0.021 0.000 0.980 381 Y HN 0.136 nan 8.280 nan 0.000 0.530 382 K N 0.006 120.292 120.400 -0.190 0.000 2.032 382 K HA -0.271 4.049 4.320 -0.000 0.000 0.209 382 K C 1.997 178.436 176.600 -0.268 0.000 1.048 382 K CA 1.996 58.142 56.287 -0.234 0.000 0.927 382 K CB -0.177 32.255 32.500 -0.114 0.000 0.712 382 K HN 0.209 nan 8.250 nan 0.000 0.441 383 E N 0.479 120.548 120.200 -0.218 0.000 2.077 383 E HA -0.133 4.217 4.350 -0.000 0.000 0.193 383 E C 1.964 178.430 176.600 -0.224 0.000 0.989 383 E CA 1.622 57.924 56.400 -0.163 0.000 0.800 383 E CB -0.029 29.619 29.700 -0.086 0.000 0.746 383 E HN 0.346 nan 8.360 nan 0.000 0.452 384 M N 0.294 119.662 119.600 -0.387 0.000 2.099 384 M HA -0.155 4.325 4.480 -0.000 0.000 0.262 384 M C 2.111 178.081 176.300 -0.551 0.000 1.067 384 M CA 1.828 56.757 55.300 -0.618 0.000 1.124 384 M CB -0.417 31.482 32.600 -1.167 0.000 1.353 384 M HN 0.013 nan 8.290 nan 0.000 0.410 385 K N 0.550 120.539 120.400 -0.684 0.000 2.362 385 K HA 0.066 4.385 4.320 -0.000 0.000 0.200 385 K C 1.744 178.234 176.600 -0.182 0.000 1.046 385 K CA 1.240 57.288 56.287 -0.398 0.000 0.952 385 K CB -0.280 31.842 32.500 -0.630 0.000 0.753 385 K HN 0.224 nan 8.250 nan 0.000 0.466 386 A N 1.433 124.137 122.820 -0.193 0.000 2.016 386 A HA -0.007 4.312 4.320 -0.000 0.000 0.217 386 A C 2.050 179.609 177.584 -0.042 0.000 1.162 386 A CA 0.683 52.660 52.037 -0.099 0.000 0.662 386 A CB -0.301 18.640 19.000 -0.099 0.000 0.812 386 A HN 0.335 nan 8.150 nan 0.000 0.450 387 L N -1.316 119.891 121.223 -0.027 0.000 2.068 387 L HA 0.421 4.761 4.340 -0.000 0.000 0.204 387 L C 0.763 177.679 176.870 0.077 0.000 1.076 387 L CA 1.732 56.593 54.840 0.034 0.000 0.753 387 L CB -0.231 41.867 42.059 0.065 0.000 0.910 387 L HN 0.403 nan 8.230 nan 0.000 0.439 388 A N -1.143 121.760 122.820 0.138 0.000 2.566 388 A HA 0.657 4.977 4.320 -0.000 0.000 0.297 388 A C -0.891 176.809 177.584 0.194 0.000 1.059 388 A CA -0.502 51.623 52.037 0.146 0.000 0.691 388 A CB 1.048 20.135 19.000 0.145 0.000 1.282 388 A HN 0.229 nan 8.150 nan 0.000 0.401 389 E N 0.000 120.277 120.200 0.129 0.000 2.725 389 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 389 E CA 0.000 56.486 56.400 0.143 0.000 0.976 389 E CB 0.000 29.760 29.700 0.099 0.000 0.812 389 E HN 0.000 nan 8.360 nan 0.000 0.440