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 3fwf_1_A DATA FIRST_RESID 11 DATA SEQUENCE LAPLPPHVPE HLVFDFDMYN PSNLSAGVQE AWAVLQESNV PDLVWTRCNG DATA SEQUENCE GHWIATRGQL IREAYEDYRH FSSECPFIPR EAGEAYDFIP TSMDPPEQRQ DATA SEQUENCE FRALANQVVG MPVVDKLENR IQELACSLIE SLRPQGQCNF TEDYAEPFPI DATA SEQUENCE RIFMLLAGLP EEDIPHLKYL TDQMTRPDGS MTFAEAKEAL YDYLIPIIEQ DATA SEQUENCE RRQKPGTDAI SIVANGQVNG RPITSDEAKR MCGLLLVGGL DTVVNFLSFS DATA SEQUENCE MEFLAKSPEH RQELIQRPER IPAACEELLR RFSLVADGRI LTSDYEFHGV DATA SEQUENCE QLKKGDQILL PQMLSGLDER ENACPMHVDF SRQKVSHTTF GHGSHLXLGQ DATA SEQUENCE HLARLQIIVT LKEWLTRIPD FSIAPGAQIQ HKSGIVSGVQ ALPLVWDPAT DATA SEQUENCE TKAV 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 11 L HA 0.000 nan 4.340 nan 0.000 0.249 11 L C 0.000 176.874 176.870 0.007 0.000 1.165 11 L CA 0.000 54.830 54.840 -0.016 0.000 0.813 11 L CB 0.000 42.045 42.059 -0.023 0.000 0.961 12 A N 4.911 127.746 122.820 0.024 0.000 2.462 12 A HA 0.673 4.997 4.320 0.005 0.000 0.243 12 A C -2.003 175.619 177.584 0.062 0.000 1.076 12 A CA -0.722 51.346 52.037 0.052 0.000 0.773 12 A CB -0.418 18.631 19.000 0.081 0.000 1.010 12 A HN 0.462 nan 8.150 nan 0.000 0.493 13 P HA 0.053 nan 4.420 nan 0.000 0.265 13 P C -0.344 176.969 177.300 0.022 0.000 1.193 13 P CA -0.181 62.934 63.100 0.025 0.000 0.765 13 P CB 0.316 32.025 31.700 0.015 0.000 0.823 14 L N 6.855 128.065 121.223 -0.021 0.000 2.534 14 L HA 0.172 4.515 4.340 0.005 0.000 0.271 14 L C -2.064 174.686 176.870 -0.199 0.000 1.178 14 L CA -1.304 53.461 54.840 -0.124 0.000 0.907 14 L CB -0.849 41.117 42.059 -0.155 0.000 1.164 14 L HN 0.279 nan 8.230 nan 0.000 0.482 15 P HA 0.135 nan 4.420 nan 0.000 0.268 15 P C -2.105 175.014 177.300 -0.301 0.000 1.204 15 P CA -0.958 61.975 63.100 -0.280 0.000 0.768 15 P CB 0.189 31.652 31.700 -0.395 0.000 0.842 16 P HA -0.246 nan 4.420 nan 0.000 0.218 16 P C 1.298 178.545 177.300 -0.089 0.000 1.152 16 P CA 1.590 64.642 63.100 -0.080 0.000 0.857 16 P CB -0.475 31.221 31.700 -0.006 0.000 0.787 17 H N -1.747 117.243 119.070 -0.133 0.000 2.547 17 H HA 0.071 4.631 4.556 0.005 0.000 0.272 17 H C -0.067 175.193 175.328 -0.113 0.000 0.989 17 H CA 0.383 56.379 56.048 -0.087 0.000 1.214 17 H CB -0.566 29.176 29.762 -0.035 0.000 1.389 17 H HN -0.058 nan 8.280 nan 0.000 0.577 18 V N 4.359 123.842 119.914 -0.718 0.000 2.383 18 V HA 0.228 4.351 4.120 0.005 0.000 0.275 18 V C -2.110 173.765 176.094 -0.364 0.000 1.036 18 V CA -1.753 60.136 62.300 -0.685 0.000 0.889 18 V CB 1.377 32.375 31.823 -1.374 0.000 0.985 18 V HN 0.223 nan 8.190 nan 0.000 0.459 19 P HA 0.175 nan 4.420 nan 0.000 0.276 19 P C 0.637 177.844 177.300 -0.157 0.000 1.235 19 P CA -0.192 62.843 63.100 -0.109 0.000 0.772 19 P CB 0.977 32.640 31.700 -0.063 0.000 0.871 20 E N 3.033 123.200 120.200 -0.054 0.000 2.171 20 E HA -0.283 4.070 4.350 0.005 0.000 0.197 20 E C 1.632 178.241 176.600 0.015 0.000 0.997 20 E CA 1.554 57.937 56.400 -0.028 0.000 0.810 20 E CB -0.534 29.171 29.700 0.009 0.000 0.738 20 E HN 0.578 nan 8.360 nan 0.000 0.467 21 H N -0.332 118.755 119.070 0.027 0.000 2.521 21 H HA -0.056 4.503 4.556 0.005 0.000 0.286 21 H C 1.530 176.910 175.328 0.087 0.000 1.034 21 H CA 1.067 57.145 56.048 0.050 0.000 1.278 21 H CB -0.223 29.563 29.762 0.039 0.000 1.386 21 H HN 0.286 nan 8.280 nan 0.000 0.567 22 L N 1.487 122.533 121.223 -0.294 0.000 2.592 22 L HA 0.157 4.500 4.340 0.005 0.000 0.227 22 L C 0.279 177.208 176.870 0.098 0.000 1.127 22 L CA -0.279 54.512 54.840 -0.080 0.000 0.884 22 L CB 0.602 42.630 42.059 -0.051 0.000 1.065 22 L HN -0.017 nan 8.230 nan 0.000 0.457 23 V N 0.846 120.809 119.914 0.082 0.000 2.521 23 V HA 0.018 4.141 4.120 0.005 0.000 0.286 23 V C -0.530 175.679 176.094 0.192 0.000 1.034 23 V CA 0.282 62.665 62.300 0.140 0.000 1.045 23 V CB 0.720 32.593 31.823 0.083 0.000 0.974 23 V HN 0.076 nan 8.190 nan 0.000 0.480 24 F N 3.921 123.884 119.950 0.021 0.000 2.745 24 F HA 0.418 4.948 4.527 0.005 0.000 0.343 24 F C 0.130 175.918 175.800 -0.019 0.000 1.196 24 F CA -0.772 57.232 58.000 0.007 0.000 1.021 24 F CB 1.511 40.518 39.000 0.011 0.000 1.297 24 F HN 0.492 nan 8.300 nan 0.000 0.486 25 D N 6.538 126.770 120.400 -0.281 0.000 2.801 25 D HA 0.004 4.647 4.640 0.005 0.000 0.232 25 D C -0.227 175.964 176.300 -0.181 0.000 1.128 25 D CA 0.334 54.215 54.000 -0.200 0.000 1.003 25 D CB -0.337 40.344 40.800 -0.198 0.000 1.110 25 D HN 0.278 nan 8.370 nan 0.000 0.477 26 F N 1.775 121.633 119.950 -0.154 0.000 2.504 26 F HA 0.065 4.595 4.527 0.005 0.000 0.369 26 F C 0.580 176.266 175.800 -0.190 0.000 1.082 26 F CA -0.425 57.501 58.000 -0.123 0.000 1.216 26 F CB 0.697 39.696 39.000 -0.002 0.000 1.108 26 F HN -0.124 nan 8.300 nan 0.000 0.554 27 D N 7.195 127.139 120.400 -0.760 0.000 2.427 27 D HA 0.112 4.755 4.640 0.005 0.000 0.226 27 D C 0.819 176.649 176.300 -0.783 0.000 1.076 27 D CA -0.485 53.206 54.000 -0.514 0.000 0.849 27 D CB 0.972 41.577 40.800 -0.325 0.000 1.052 27 D HN 0.713 nan 8.370 nan 0.000 0.515 28 M N 1.960 121.294 119.600 -0.443 0.000 2.549 28 M HA -0.036 4.447 4.480 0.005 0.000 0.260 28 M C 0.164 176.270 176.300 -0.323 0.000 1.076 28 M CA 1.110 56.163 55.300 -0.412 0.000 1.090 28 M CB -0.089 32.427 32.600 -0.140 0.000 1.418 28 M HN 0.189 nan 8.290 nan 0.000 0.486 29 Y N 0.125 120.382 120.300 -0.072 0.000 2.458 29 Y HA 0.299 4.852 4.550 0.005 0.000 0.254 29 Y C 0.420 176.296 175.900 -0.039 0.000 1.120 29 Y CA -0.167 57.930 58.100 -0.005 0.000 1.282 29 Y CB 0.463 38.923 38.460 0.000 0.000 1.109 29 Y HN 0.401 nan 8.280 nan 0.000 0.526 30 N N 0.273 118.957 118.700 -0.026 0.000 2.732 30 N HA 0.148 4.892 4.740 0.005 0.000 0.230 30 N C -3.293 172.083 175.510 -0.222 0.000 1.487 30 N CA -1.538 51.471 53.050 -0.068 0.000 0.765 30 N CB 0.793 39.264 38.487 -0.026 0.000 1.384 30 N HN -0.192 nan 8.380 nan 0.000 0.530 31 P HA 0.175 nan 4.420 nan 0.000 0.271 31 P C 0.742 177.895 177.300 -0.246 0.000 1.218 31 P CA -0.082 62.699 63.100 -0.533 0.000 0.780 31 P CB 1.214 32.519 31.700 -0.658 0.000 0.901 32 S N 2.272 117.836 115.700 -0.226 0.000 2.380 32 S HA -0.229 4.245 4.470 0.005 0.000 0.229 32 S C 0.934 175.510 174.600 -0.041 0.000 1.050 32 S CA 2.069 60.205 58.200 -0.108 0.000 1.100 32 S CB -0.982 62.168 63.200 -0.083 0.000 0.984 32 S HN 0.648 nan 8.310 nan 0.000 0.434 33 N N 1.063 119.763 118.700 0.001 0.000 2.455 33 N HA 0.282 5.025 4.740 0.005 0.000 0.258 33 N C 0.696 176.238 175.510 0.054 0.000 1.158 33 N CA -0.151 52.921 53.050 0.036 0.000 0.893 33 N CB 0.298 38.823 38.487 0.064 0.000 1.173 33 N HN 0.112 nan 8.380 nan 0.000 0.503 34 L N 0.859 122.107 121.223 0.041 0.000 2.079 34 L HA -0.195 4.148 4.340 0.005 0.000 0.210 34 L C 2.247 179.146 176.870 0.049 0.000 1.081 34 L CA 1.594 56.480 54.840 0.076 0.000 0.752 34 L CB -0.749 41.354 42.059 0.073 0.000 0.896 34 L HN 0.367 nan 8.230 nan 0.000 0.433 35 S N -0.643 115.073 115.700 0.026 0.000 2.423 35 S HA -0.227 4.246 4.470 0.005 0.000 0.238 35 S C 1.935 176.530 174.600 -0.008 0.000 1.028 35 S CA 1.040 59.243 58.200 0.005 0.000 1.000 35 S CB -0.978 62.227 63.200 0.008 0.000 0.797 35 S HN 0.503 nan 8.310 nan 0.000 0.487 36 A N 1.061 123.890 122.820 0.015 0.000 2.238 36 A HA 0.572 4.896 4.320 0.005 0.000 0.208 36 A C 1.191 178.787 177.584 0.021 0.000 1.177 36 A CA 0.415 52.465 52.037 0.022 0.000 0.804 36 A CB -0.879 18.148 19.000 0.044 0.000 0.823 36 A HN 1.706 nan 8.150 nan 0.000 0.482 37 G N -2.493 106.303 108.800 -0.007 0.000 2.525 37 G HA2 0.067 4.030 3.960 0.005 0.000 0.685 37 G HA3 0.067 4.030 3.960 0.005 0.000 0.685 37 G C 0.319 175.335 174.900 0.193 0.000 1.285 37 G CA -0.462 44.640 45.100 0.003 0.000 0.849 37 G HN 0.470 nan 8.290 nan 0.000 0.653 38 V N 1.219 121.371 119.914 0.396 0.000 2.255 38 V HA -0.232 3.891 4.120 0.005 0.000 0.247 38 V C 2.975 179.284 176.094 0.357 0.000 1.051 38 V CA 3.100 65.669 62.300 0.448 0.000 1.018 38 V CB -0.688 31.444 31.823 0.514 0.000 0.641 38 V HN 0.782 nan 8.190 nan 0.000 0.445 39 Q N -0.192 119.720 119.800 0.186 0.000 2.124 39 Q HA -0.200 4.143 4.340 0.005 0.000 0.202 39 Q C 2.135 178.221 176.000 0.145 0.000 0.977 39 Q CA 1.602 57.448 55.803 0.072 0.000 0.850 39 Q CB -0.384 28.304 28.738 -0.083 0.000 0.901 39 Q HN 0.666 nan 8.270 nan 0.000 0.429 40 E N 0.282 120.568 120.200 0.144 0.000 2.118 40 E HA -0.171 4.183 4.350 0.005 0.000 0.195 40 E C 1.795 178.499 176.600 0.173 0.000 0.992 40 E CA 1.389 57.864 56.400 0.126 0.000 0.804 40 E CB -0.325 29.436 29.700 0.102 0.000 0.741 40 E HN 0.421 nan 8.360 nan 0.000 0.458 41 A N -0.430 122.535 122.820 0.243 0.000 1.929 41 A HA -0.114 4.209 4.320 0.005 0.000 0.216 41 A C 1.649 179.438 177.584 0.341 0.000 1.176 41 A CA 0.923 53.110 52.037 0.251 0.000 0.628 41 A CB -0.772 18.360 19.000 0.220 0.000 0.816 41 A HN 0.343 nan 8.150 nan 0.000 0.444 42 W N -0.317 121.100 121.300 0.195 0.000 2.518 42 W HA 0.188 4.851 4.660 0.005 0.000 0.273 42 W C 2.510 178.992 176.519 -0.062 0.000 1.247 42 W CA 0.844 58.249 57.345 0.100 0.000 1.288 42 W CB -0.122 29.353 29.460 0.025 0.000 1.107 42 W HN 0.345 nan 8.180 nan 0.000 0.586 43 A N 0.404 123.336 122.820 0.187 0.000 2.172 43 A HA -0.085 4.238 4.320 0.005 0.000 0.216 43 A C 1.986 179.577 177.584 0.011 0.000 1.154 43 A CA 1.588 53.659 52.037 0.057 0.000 0.701 43 A CB -1.180 17.843 19.000 0.037 0.000 0.789 43 A HN 0.246 nan 8.150 nan 0.000 0.465 44 V N -2.148 117.798 119.914 0.053 0.000 2.688 44 V HA -0.186 3.937 4.120 0.005 0.000 0.256 44 V C 1.943 177.970 176.094 -0.112 0.000 1.084 44 V CA 1.909 64.237 62.300 0.047 0.000 1.103 44 V CB -0.946 30.991 31.823 0.189 0.000 0.688 44 V HN 0.462 nan 8.190 nan 0.000 0.480 45 L N -0.264 120.827 121.223 -0.221 0.000 2.456 45 L HA -0.012 4.331 4.340 0.005 0.000 0.224 45 L C 2.389 179.075 176.870 -0.307 0.000 1.148 45 L CA 1.253 55.835 54.840 -0.429 0.000 0.825 45 L CB -0.372 41.409 42.059 -0.463 0.000 0.937 45 L HN 0.443 nan 8.230 nan 0.000 0.450 46 Q N -0.799 118.891 119.800 -0.182 0.000 2.159 46 Q HA 0.151 4.494 4.340 0.005 0.000 0.217 46 Q C -0.207 175.733 176.000 -0.100 0.000 0.818 46 Q CA -0.190 55.533 55.803 -0.134 0.000 1.008 46 Q CB 0.727 29.407 28.738 -0.097 0.000 1.148 46 Q HN 0.417 nan 8.270 nan 0.000 0.491 47 E N 0.913 121.053 120.200 -0.100 0.000 2.398 47 E HA -0.031 4.322 4.350 0.005 0.000 0.263 47 E C 0.946 177.510 176.600 -0.060 0.000 1.046 47 E CA 0.307 56.673 56.400 -0.057 0.000 0.908 47 E CB 0.839 30.524 29.700 -0.026 0.000 0.963 47 E HN 0.220 nan 8.360 nan 0.000 0.431 48 S N 3.061 118.740 115.700 -0.035 0.000 2.399 48 S HA -0.334 4.139 4.470 0.005 0.000 0.235 48 S C 1.402 175.986 174.600 -0.027 0.000 1.063 48 S CA 1.982 60.165 58.200 -0.029 0.000 1.070 48 S CB -0.493 62.698 63.200 -0.015 0.000 0.904 48 S HN 0.723 nan 8.310 nan 0.000 0.456 49 N N 1.784 120.474 118.700 -0.016 0.000 2.457 49 N HA 0.003 4.746 4.740 0.005 0.000 0.180 49 N C 0.267 175.769 175.510 -0.013 0.000 1.050 49 N CA 0.524 53.575 53.050 0.002 0.000 0.906 49 N CB -0.767 37.739 38.487 0.032 0.000 0.968 49 N HN 0.435 nan 8.380 nan 0.000 0.445 50 V N 3.457 123.326 119.914 -0.075 0.000 2.461 50 V HA 0.245 4.368 4.120 0.005 0.000 0.275 50 V C -1.813 174.211 176.094 -0.115 0.000 1.047 50 V CA -1.436 60.772 62.300 -0.154 0.000 0.955 50 V CB 0.922 32.514 31.823 -0.384 0.000 0.988 50 V HN 0.139 nan 8.190 nan 0.000 0.471 51 P HA 0.158 nan 4.420 nan 0.000 0.271 51 P C 0.186 177.438 177.300 -0.079 0.000 1.244 51 P CA -0.281 62.796 63.100 -0.039 0.000 0.793 51 P CB 0.840 32.555 31.700 0.025 0.000 0.984 52 D N -0.786 119.566 120.400 -0.081 0.000 2.269 52 D HA -0.001 4.642 4.640 0.005 0.000 0.208 52 D C 0.288 176.527 176.300 -0.103 0.000 0.963 52 D CA 1.344 55.270 54.000 -0.124 0.000 0.864 52 D CB -0.079 40.614 40.800 -0.178 0.000 0.936 52 D HN 0.067 nan 8.370 nan 0.000 0.505 53 L N 0.687 121.886 121.223 -0.039 0.000 2.439 53 L HA 0.330 4.673 4.340 0.005 0.000 0.270 53 L C -0.859 176.121 176.870 0.183 0.000 0.972 53 L CA -1.088 53.785 54.840 0.054 0.000 0.836 53 L CB 1.841 43.895 42.059 -0.008 0.000 1.255 53 L HN -0.170 nan 8.230 nan 0.000 0.404 54 V N 1.452 121.521 119.914 0.257 0.000 2.960 54 V HA 0.661 4.784 4.120 0.005 0.000 0.315 54 V C -1.203 175.132 176.094 0.402 0.000 1.087 54 V CA -0.809 61.666 62.300 0.291 0.000 0.982 54 V CB 2.157 34.054 31.823 0.123 0.000 1.039 54 V HN 0.893 nan 8.190 nan 0.000 0.437 55 W N 2.635 123.942 121.300 0.011 0.000 2.376 55 W HA 0.603 5.267 4.660 0.006 0.000 0.312 55 W C -0.577 175.813 176.519 -0.214 0.000 1.060 55 W CA -0.154 57.004 57.345 -0.311 0.000 1.221 55 W CB 1.818 30.898 29.460 -0.634 0.000 1.281 55 W HN 0.871 nan 8.180 nan 0.000 0.456 56 T N 5.286 119.385 114.554 -0.758 0.000 2.867 56 T HA 0.351 4.705 4.350 0.005 0.000 0.282 56 T C 0.993 175.218 174.700 -0.792 0.000 1.000 56 T CA -0.394 61.355 62.100 -0.585 0.000 1.042 56 T CB 1.078 69.660 68.868 -0.477 0.000 0.973 56 T HN 0.624 nan 8.240 nan 0.000 0.465 57 R N 1.962 122.291 120.500 -0.285 0.000 2.310 57 R HA 0.210 4.554 4.340 0.005 0.000 0.202 57 R C 0.514 176.733 176.300 -0.135 0.000 0.933 57 R CA -0.244 55.791 56.100 -0.107 0.000 1.054 57 R CB -0.243 30.084 30.300 0.044 0.000 0.985 57 R HN 0.548 nan 8.270 nan 0.000 0.489 58 C N 1.849 121.032 119.300 -0.196 0.000 2.656 58 C HA 0.101 4.564 4.460 0.005 0.000 0.391 58 C C 0.853 175.818 174.990 -0.042 0.000 1.300 58 C CA -0.646 58.307 59.018 -0.108 0.000 2.302 58 C CB 0.245 27.919 27.740 -0.111 0.000 2.655 58 C HN 0.648 nan 8.230 nan 0.000 0.656 59 N N 0.886 119.607 118.700 0.034 0.000 2.727 59 N HA -0.204 4.539 4.740 0.005 0.000 0.249 59 N C 0.869 176.433 175.510 0.089 0.000 1.048 59 N CA 1.471 54.582 53.050 0.101 0.000 0.714 59 N CB -1.282 37.334 38.487 0.215 0.000 0.959 59 N HN 1.421 nan 8.380 nan 0.000 0.544 60 G N -1.472 107.354 108.800 0.044 0.000 2.205 60 G HA2 0.010 3.973 3.960 0.005 0.000 0.261 60 G HA3 0.010 3.973 3.960 0.005 0.000 0.261 60 G C 0.502 175.427 174.900 0.042 0.000 0.980 60 G CA 0.771 45.903 45.100 0.052 0.000 0.632 60 G HN 1.677 nan 8.290 nan 0.000 0.533 61 G N -0.829 107.920 108.800 -0.084 0.000 3.190 61 G HA2 0.557 4.521 3.960 0.005 0.000 0.686 61 G HA3 0.557 4.521 3.960 0.005 0.000 0.686 61 G C -0.523 173.923 174.900 -0.756 0.000 1.033 61 G CA 0.599 45.457 45.100 -0.403 0.000 0.797 61 G HN 2.859 nan 8.290 nan 0.000 0.567 62 H N -1.599 116.515 119.070 -1.592 0.000 3.024 62 H HA 0.628 5.187 4.556 0.005 0.000 0.324 62 H C -0.513 174.142 175.328 -1.121 0.000 1.347 62 H CA -1.628 53.726 56.048 -1.157 0.000 1.182 62 H CB 0.094 29.618 29.762 -0.397 0.000 1.889 62 H HN 0.675 nan 8.280 nan 0.000 0.528 63 W N 1.267 122.465 121.300 -0.171 0.000 2.150 63 W HA 0.519 5.182 4.660 0.005 0.000 0.341 63 W C -0.182 176.393 176.519 0.093 0.000 1.276 63 W CA -0.377 57.009 57.345 0.069 0.000 1.238 63 W CB 0.602 30.208 29.460 0.243 0.000 1.128 63 W HN 0.440 nan 8.180 nan 0.000 0.581 64 I N 2.569 123.331 120.570 0.320 0.000 2.478 64 I HA 0.383 4.556 4.170 0.005 0.000 0.287 64 I C -0.163 176.027 176.117 0.121 0.000 1.042 64 I CA -1.194 60.214 61.300 0.180 0.000 1.067 64 I CB 1.431 39.460 38.000 0.049 0.000 1.233 64 I HN 0.435 nan 8.210 nan 0.000 0.431 65 A N 3.272 126.128 122.820 0.060 0.000 2.362 65 A HA 0.494 4.818 4.320 0.005 0.000 0.276 65 A C 0.917 178.467 177.584 -0.057 0.000 1.153 65 A CA -0.054 51.976 52.037 -0.012 0.000 0.813 65 A CB 0.172 19.142 19.000 -0.050 0.000 1.081 65 A HN 0.868 nan 8.150 nan 0.000 0.507 66 T N -0.281 114.216 114.554 -0.095 0.000 3.054 66 T HA 0.267 4.620 4.350 0.005 0.000 0.255 66 T C 0.558 175.187 174.700 -0.119 0.000 1.035 66 T CA -0.142 61.882 62.100 -0.126 0.000 0.941 66 T CB 0.088 68.849 68.868 -0.179 0.000 1.026 66 T HN 0.530 nan 8.240 nan 0.000 0.533 67 R N 0.238 120.666 120.500 -0.121 0.000 2.750 67 R HA 0.591 4.935 4.340 0.005 0.000 0.281 67 R C 1.452 177.685 176.300 -0.111 0.000 0.972 67 R CA -0.309 55.720 56.100 -0.119 0.000 0.912 67 R CB 1.248 31.465 30.300 -0.138 0.000 1.187 67 R HN 0.206 nan 8.270 nan 0.000 0.464 68 G N 1.044 109.786 108.800 -0.096 0.000 2.469 68 G HA2 -0.350 3.613 3.960 0.005 0.000 0.219 68 G HA3 -0.350 3.613 3.960 0.005 0.000 0.219 68 G C 1.127 175.967 174.900 -0.101 0.000 1.150 68 G CA 0.919 45.964 45.100 -0.093 0.000 0.763 68 G HN 0.486 nan 8.290 nan 0.000 0.561 69 Q N -0.079 119.662 119.800 -0.098 0.000 2.061 69 Q HA -0.064 4.280 4.340 0.005 0.000 0.204 69 Q C 2.431 178.382 176.000 -0.082 0.000 0.984 69 Q CA 1.354 57.108 55.803 -0.081 0.000 0.846 69 Q CB -0.455 28.240 28.738 -0.072 0.000 0.902 69 Q HN 0.413 nan 8.270 nan 0.000 0.421 70 L N -0.517 120.607 121.223 -0.166 0.000 2.109 70 L HA -0.043 4.300 4.340 0.005 0.000 0.207 70 L C 2.207 179.061 176.870 -0.027 0.000 1.086 70 L CA 1.120 55.871 54.840 -0.148 0.000 0.760 70 L CB -0.513 41.356 42.059 -0.316 0.000 0.910 70 L HN 0.249 nan 8.230 nan 0.000 0.437 71 I N -0.778 119.742 120.570 -0.084 0.000 2.127 71 I HA -0.336 3.837 4.170 0.005 0.000 0.241 71 I C 2.676 178.783 176.117 -0.018 0.000 1.075 71 I CA 1.322 62.570 61.300 -0.088 0.000 1.334 71 I CB -0.270 37.717 38.000 -0.021 0.000 1.040 71 I HN 0.182 nan 8.210 nan 0.000 0.405 72 R N 0.551 121.017 120.500 -0.056 0.000 2.080 72 R HA -0.202 4.141 4.340 0.005 0.000 0.236 72 R C 2.256 178.638 176.300 0.138 0.000 1.137 72 R CA 1.738 57.755 56.100 -0.139 0.000 0.943 72 R CB -0.428 29.638 30.300 -0.391 0.000 0.846 72 R HN 0.410 nan 8.270 nan 0.000 0.431 73 E N 0.246 120.528 120.200 0.137 0.000 2.070 73 E HA -0.238 4.115 4.350 0.005 0.000 0.197 73 E C 2.051 178.758 176.600 0.178 0.000 1.004 73 E CA 1.425 57.971 56.400 0.244 0.000 0.805 73 E CB -0.138 29.793 29.700 0.386 0.000 0.744 73 E HN 0.414 nan 8.360 nan 0.000 0.451 74 A N 0.338 123.103 122.820 -0.092 0.000 1.898 74 A HA -0.173 4.150 4.320 0.005 0.000 0.216 74 A C 1.831 179.256 177.584 -0.265 0.000 1.181 74 A CA 1.160 52.804 52.037 -0.656 0.000 0.620 74 A CB -0.752 17.345 19.000 -1.504 0.000 0.819 74 A HN 0.262 nan 8.150 nan 0.000 0.442 75 Y N 0.675 120.975 120.300 0.001 0.000 2.315 75 Y HA -0.169 4.385 4.550 0.005 0.000 0.288 75 Y C 2.356 178.394 175.900 0.231 0.000 1.154 75 Y CA 1.573 59.765 58.100 0.153 0.000 1.229 75 Y CB -0.364 38.228 38.460 0.221 0.000 0.980 75 Y HN 0.498 nan 8.280 nan 0.000 0.540 76 E N -0.987 119.437 120.200 0.373 0.000 2.158 76 E HA -0.120 4.233 4.350 0.005 0.000 0.191 76 E C 0.419 177.145 176.600 0.208 0.000 0.982 76 E CA 0.785 57.353 56.400 0.280 0.000 0.823 76 E CB 0.046 29.893 29.700 0.245 0.000 0.766 76 E HN 0.152 nan 8.360 nan 0.000 0.468 77 D N 0.304 120.833 120.400 0.215 0.000 2.563 77 D HA -0.017 4.626 4.640 0.005 0.000 0.222 77 D C 0.377 176.748 176.300 0.118 0.000 1.145 77 D CA -0.415 53.653 54.000 0.113 0.000 1.001 77 D CB -0.125 40.840 40.800 0.274 0.000 1.049 77 D HN 0.177 nan 8.370 nan 0.000 0.515 78 Y N 0.825 121.211 120.300 0.143 0.000 2.509 78 Y HA 0.108 4.661 4.550 0.005 0.000 0.293 78 Y C 1.850 177.756 175.900 0.010 0.000 1.133 78 Y CA 0.334 58.509 58.100 0.125 0.000 1.283 78 Y CB -0.413 38.128 38.460 0.135 0.000 1.001 78 Y HN 0.055 nan 8.280 nan 0.000 0.555 79 R N -0.225 120.102 120.500 -0.289 0.000 2.120 79 R HA -0.118 4.225 4.340 0.005 0.000 0.234 79 R C 1.321 177.341 176.300 -0.467 0.000 1.123 79 R CA 2.020 57.916 56.100 -0.340 0.000 0.975 79 R CB -0.407 29.579 30.300 -0.523 0.000 0.866 79 R HN 0.589 nan 8.270 nan 0.000 0.446 80 H N -2.208 116.637 119.070 -0.374 0.000 2.506 80 H HA 0.128 4.687 4.556 0.005 0.000 0.289 80 H C -0.259 174.682 175.328 -0.644 0.000 1.009 80 H CA 0.155 55.797 56.048 -0.676 0.000 1.303 80 H CB 0.521 29.523 29.762 -1.267 0.000 1.453 80 H HN -0.052 nan 8.280 nan 0.000 0.526 81 F N 1.258 121.204 119.950 -0.006 0.000 2.307 81 F HA 0.290 4.820 4.527 0.006 0.000 0.369 81 F C 0.247 176.079 175.800 0.053 0.000 1.076 81 F CA -0.724 57.272 58.000 -0.007 0.000 1.149 81 F CB 1.193 40.143 39.000 -0.083 0.000 1.410 81 F HN -0.091 nan 8.300 nan 0.000 0.481 82 S N 1.013 116.815 115.700 0.171 0.000 2.586 82 S HA 0.251 4.725 4.470 0.005 0.000 0.274 82 S C 1.080 175.755 174.600 0.125 0.000 1.281 82 S CA -0.277 58.015 58.200 0.152 0.000 1.035 82 S CB 0.898 64.157 63.200 0.098 0.000 0.962 82 S HN 0.614 nan 8.310 nan 0.000 0.512 83 S N 2.509 118.272 115.700 0.104 0.000 2.605 83 S HA 0.127 4.601 4.470 0.005 0.000 0.217 83 S C 1.237 175.833 174.600 -0.007 0.000 0.958 83 S CA 0.139 58.336 58.200 -0.004 0.000 0.919 83 S CB -0.192 62.905 63.200 -0.171 0.000 0.780 83 S HN 0.858 nan 8.310 nan 0.000 0.507 84 E N 0.407 120.633 120.200 0.044 0.000 2.118 84 E HA -0.131 4.222 4.350 0.005 0.000 0.195 84 E C -0.394 176.218 176.600 0.020 0.000 0.992 84 E CA 0.990 57.419 56.400 0.049 0.000 0.804 84 E CB 0.059 29.794 29.700 0.057 0.000 0.741 84 E HN 0.593 nan 8.360 nan 0.000 0.458 85 C N 1.938 121.237 119.300 -0.002 0.000 2.492 85 C HA 0.324 4.787 4.460 0.005 0.000 0.284 85 C C -1.774 173.176 174.990 -0.066 0.000 1.082 85 C CA -1.106 57.892 59.018 -0.033 0.000 1.555 85 C CB 0.920 28.667 27.740 0.012 0.000 1.798 85 C HN 0.371 nan 8.230 nan 0.000 0.413 86 P HA 0.165 nan 4.420 nan 0.000 0.267 86 P C -0.182 177.176 177.300 0.098 0.000 1.289 86 P CA 0.399 63.428 63.100 -0.119 0.000 0.866 86 P CB 0.445 31.966 31.700 -0.298 0.000 1.309 87 F N 0.296 120.041 119.950 -0.341 0.000 2.508 87 F HA 0.444 4.975 4.527 0.005 0.000 0.325 87 F C 0.851 176.541 175.800 -0.185 0.000 1.090 87 F CA -2.104 55.735 58.000 -0.268 0.000 0.945 87 F CB 1.134 39.909 39.000 -0.374 0.000 1.156 87 F HN -0.334 nan 8.300 nan 0.000 0.463 88 I N 5.231 125.781 120.570 -0.034 0.000 2.428 88 I HA 0.324 4.498 4.170 0.005 0.000 0.296 88 I C -1.935 174.265 176.117 0.138 0.000 0.985 88 I CA -1.838 59.439 61.300 -0.038 0.000 1.260 88 I CB 1.502 39.335 38.000 -0.278 0.000 1.389 88 I HN 0.377 nan 8.210 nan 0.000 0.484 89 P HA 0.114 nan 4.420 nan 0.000 0.275 89 P C 0.329 177.652 177.300 0.038 0.000 1.266 89 P CA -0.445 62.694 63.100 0.066 0.000 0.793 89 P CB 0.759 32.493 31.700 0.056 0.000 1.074 90 R N 0.771 121.296 120.500 0.042 0.000 2.103 90 R HA -0.183 4.160 4.340 0.005 0.000 0.242 90 R C 2.130 178.450 176.300 0.033 0.000 1.142 90 R CA 1.978 58.103 56.100 0.041 0.000 0.960 90 R CB -0.329 30.007 30.300 0.060 0.000 0.858 90 R HN 0.541 nan 8.270 nan 0.000 0.439 91 E N 0.254 120.478 120.200 0.041 0.000 2.110 91 E HA -0.193 4.161 4.350 0.005 0.000 0.193 91 E C 1.739 178.369 176.600 0.050 0.000 0.988 91 E CA 1.372 57.801 56.400 0.049 0.000 0.804 91 E CB -0.362 29.372 29.700 0.057 0.000 0.745 91 E HN 0.449 nan 8.360 nan 0.000 0.458 92 A N 2.044 124.873 122.820 0.016 0.000 1.855 92 A HA 0.015 4.338 4.320 0.005 0.000 0.215 92 A C 2.641 180.031 177.584 -0.323 0.000 1.191 92 A CA 1.871 53.815 52.037 -0.155 0.000 0.613 92 A CB -1.399 17.509 19.000 -0.153 0.000 0.829 92 A HN 0.412 nan 8.150 nan 0.000 0.442 93 G N -0.483 108.230 108.800 -0.145 0.000 2.469 93 G HA2 -0.257 3.706 3.960 0.005 0.000 0.220 93 G HA3 -0.257 3.706 3.960 0.005 0.000 0.220 93 G C 1.445 176.313 174.900 -0.052 0.000 1.136 93 G CA 1.138 46.169 45.100 -0.115 0.000 0.759 93 G HN 0.665 nan 8.290 nan 0.000 0.562 94 E N 0.274 120.468 120.200 -0.010 0.000 2.106 94 E HA 0.039 4.392 4.350 0.005 0.000 0.192 94 E C 2.872 179.495 176.600 0.038 0.000 0.984 94 E CA 0.669 57.084 56.400 0.024 0.000 0.806 94 E CB -0.124 29.596 29.700 0.035 0.000 0.750 94 E HN 0.424 nan 8.360 nan 0.000 0.458 95 A N 0.696 123.552 122.820 0.060 0.000 2.066 95 A HA -0.118 4.206 4.320 0.005 0.000 0.218 95 A C 0.754 178.395 177.584 0.095 0.000 1.157 95 A CA 0.199 52.297 52.037 0.102 0.000 0.670 95 A CB -0.390 18.734 19.000 0.207 0.000 0.804 95 A HN 0.302 nan 8.150 nan 0.000 0.453 96 Y N 2.413 122.644 120.300 -0.116 0.000 2.605 96 Y HA 0.228 4.781 4.550 0.005 0.000 0.336 96 Y C 0.248 176.018 175.900 -0.218 0.000 1.111 96 Y CA -0.291 57.646 58.100 -0.272 0.000 1.422 96 Y CB 0.463 38.551 38.460 -0.619 0.000 1.193 96 Y HN 0.432 nan 8.280 nan 0.000 0.526 97 D N 4.167 124.306 120.400 -0.436 0.000 2.636 97 D HA 0.030 4.674 4.640 0.005 0.000 0.270 97 D C -0.645 175.558 176.300 -0.161 0.000 1.430 97 D CA -0.342 53.562 54.000 -0.160 0.000 0.796 97 D CB -0.964 39.800 40.800 -0.060 0.000 1.117 97 D HN 0.169 nan 8.370 nan 0.000 0.480 98 F N 1.125 120.858 119.950 -0.362 0.000 2.545 98 F HA 0.324 4.854 4.527 0.006 0.000 0.348 98 F C 1.189 176.953 175.800 -0.061 0.000 1.163 98 F CA -0.395 57.476 58.000 -0.216 0.000 1.331 98 F CB 0.516 39.295 39.000 -0.368 0.000 1.138 98 F HN -0.122 nan 8.300 nan 0.000 0.602 99 I N 3.910 124.567 120.570 0.146 0.000 2.474 99 I HA 0.238 4.411 4.170 0.005 0.000 0.294 99 I C -1.815 174.336 176.117 0.056 0.000 1.005 99 I CA -1.784 59.504 61.300 -0.020 0.000 1.113 99 I CB 2.348 40.158 38.000 -0.317 0.000 1.289 99 I HN 0.362 nan 8.210 nan 0.000 0.436 100 P HA 0.064 nan 4.420 nan 0.000 0.255 100 P C 1.083 178.546 177.300 0.272 0.000 1.248 100 P CA 0.396 63.575 63.100 0.131 0.000 0.807 100 P CB 0.177 31.983 31.700 0.177 0.000 1.150 101 T N -0.268 114.480 114.554 0.323 0.000 2.788 101 T HA -0.141 4.212 4.350 0.005 0.000 0.268 101 T C 1.810 176.640 174.700 0.217 0.000 1.044 101 T CA 2.058 64.347 62.100 0.315 0.000 1.139 101 T CB -0.850 68.221 68.868 0.338 0.000 0.867 101 T HN 0.280 nan 8.240 nan 0.000 0.454 102 S N 0.217 116.110 115.700 0.322 0.000 2.603 102 S HA 0.186 4.659 4.470 0.005 0.000 0.229 102 S C 0.602 175.293 174.600 0.152 0.000 0.972 102 S CA 0.019 58.355 58.200 0.226 0.000 0.935 102 S CB -0.615 62.742 63.200 0.261 0.000 0.769 102 S HN 0.379 nan 8.310 nan 0.000 0.536 103 M N 1.975 121.693 119.600 0.196 0.000 2.472 103 M HA 0.468 4.951 4.480 0.005 0.000 0.331 103 M C -0.852 175.583 176.300 0.225 0.000 1.170 103 M CA -0.627 54.773 55.300 0.167 0.000 1.009 103 M CB 1.412 34.086 32.600 0.125 0.000 1.672 103 M HN 0.034 nan 8.290 nan 0.000 0.453 104 D N 2.060 122.536 120.400 0.127 0.000 2.268 104 D HA 0.469 5.112 4.640 0.005 0.000 0.249 104 D C -2.452 173.776 176.300 -0.120 0.000 1.008 104 D CA -1.206 52.821 54.000 0.044 0.000 0.939 104 D CB 1.189 42.034 40.800 0.074 0.000 1.170 104 D HN 0.171 nan 8.370 nan 0.000 0.468 105 P HA 0.061 nan 4.420 nan 0.000 0.269 105 P C -1.646 175.528 177.300 -0.210 0.000 1.217 105 P CA -0.789 62.084 63.100 -0.378 0.000 0.783 105 P CB 0.064 31.352 31.700 -0.687 0.000 0.898 106 P HA -0.126 nan 4.420 nan 0.000 0.220 106 P C 1.357 178.634 177.300 -0.038 0.000 1.152 106 P CA 1.171 64.231 63.100 -0.067 0.000 0.812 106 P CB 0.027 31.715 31.700 -0.020 0.000 0.792 107 E N 0.487 120.693 120.200 0.009 0.000 2.147 107 E HA -0.276 4.077 4.350 0.005 0.000 0.199 107 E C 2.261 178.957 176.600 0.161 0.000 1.005 107 E CA 1.150 57.602 56.400 0.087 0.000 0.810 107 E CB -0.270 29.503 29.700 0.122 0.000 0.736 107 E HN 0.222 nan 8.360 nan 0.000 0.460 108 Q N 0.408 120.264 119.800 0.094 0.000 2.084 108 Q HA -0.210 4.133 4.340 0.005 0.000 0.202 108 Q C 2.177 178.252 176.000 0.124 0.000 0.978 108 Q CA 1.357 57.240 55.803 0.134 0.000 0.844 108 Q CB -0.024 28.688 28.738 -0.044 0.000 0.898 108 Q HN 0.297 nan 8.270 nan 0.000 0.426 109 R N 0.379 120.875 120.500 -0.007 0.000 2.096 109 R HA -0.176 4.167 4.340 0.005 0.000 0.235 109 R C 2.527 178.803 176.300 -0.039 0.000 1.127 109 R CA 1.674 57.751 56.100 -0.039 0.000 0.968 109 R CB -0.338 29.918 30.300 -0.073 0.000 0.861 109 R HN 0.568 nan 8.270 nan 0.000 0.440 110 Q N -0.082 119.653 119.800 -0.107 0.000 2.181 110 Q HA -0.162 4.181 4.340 0.005 0.000 0.205 110 Q C 1.421 177.259 176.000 -0.269 0.000 0.980 110 Q CA 1.597 57.257 55.803 -0.238 0.000 0.862 110 Q CB -0.417 28.090 28.738 -0.385 0.000 0.905 110 Q HN 0.294 nan 8.270 nan 0.000 0.429 111 F N 1.008 120.951 119.950 -0.010 0.000 2.456 111 F HA 0.114 4.644 4.527 0.005 0.000 0.298 111 F C 2.353 178.156 175.800 0.004 0.000 1.104 111 F CA 0.608 58.611 58.000 0.005 0.000 1.435 111 F CB -0.034 38.979 39.000 0.022 0.000 1.078 111 F HN -0.047 nan 8.300 nan 0.000 0.546 112 R N 0.212 120.795 120.500 0.138 0.000 2.096 112 R HA -0.118 4.226 4.340 0.005 0.000 0.235 112 R C 2.448 178.776 176.300 0.048 0.000 1.127 112 R CA 1.163 57.310 56.100 0.080 0.000 0.968 112 R CB -0.670 29.648 30.300 0.031 0.000 0.861 112 R HN 0.283 nan 8.270 nan 0.000 0.440 113 A N 1.088 123.917 122.820 0.016 0.000 1.898 113 A HA -0.146 4.177 4.320 0.005 0.000 0.216 113 A C 2.039 179.630 177.584 0.011 0.000 1.181 113 A CA 0.960 52.996 52.037 -0.001 0.000 0.620 113 A CB -0.400 18.582 19.000 -0.029 0.000 0.819 113 A HN 0.211 nan 8.150 nan 0.000 0.442 114 L N -0.124 121.112 121.223 0.023 0.000 2.017 114 L HA -0.054 4.289 4.340 0.005 0.000 0.208 114 L C 2.700 179.602 176.870 0.054 0.000 1.073 114 L CA 2.184 57.047 54.840 0.038 0.000 0.745 114 L CB -0.912 41.183 42.059 0.060 0.000 0.894 114 L HN 0.345 nan 8.230 nan 0.000 0.432 115 A N -0.607 122.260 122.820 0.078 0.000 1.940 115 A HA -0.238 4.085 4.320 0.005 0.000 0.219 115 A C 2.106 179.721 177.584 0.053 0.000 1.176 115 A CA 1.865 53.946 52.037 0.073 0.000 0.631 115 A CB -0.803 18.249 19.000 0.087 0.000 0.814 115 A HN 0.603 nan 8.150 nan 0.000 0.446 116 N N -0.255 118.470 118.700 0.041 0.000 2.289 116 N HA -0.142 4.601 4.740 0.005 0.000 0.184 116 N C 1.769 177.287 175.510 0.015 0.000 1.016 116 N CA 1.183 54.251 53.050 0.029 0.000 0.872 116 N CB -0.362 38.138 38.487 0.021 0.000 0.973 116 N HN 0.661 nan 8.380 nan 0.000 0.433 117 Q N -0.036 119.771 119.800 0.011 0.000 2.291 117 Q HA -0.079 4.265 4.340 0.005 0.000 0.206 117 Q C 1.804 177.803 176.000 -0.003 0.000 0.976 117 Q CA 1.061 56.863 55.803 -0.001 0.000 0.875 117 Q CB 0.310 29.047 28.738 -0.001 0.000 0.927 117 Q HN 0.392 nan 8.270 nan 0.000 0.450 118 V N -3.895 116.024 119.914 0.010 0.000 3.212 118 V HA 0.079 4.202 4.120 0.005 0.000 0.244 118 V C 1.460 177.559 176.094 0.009 0.000 1.151 118 V CA 0.522 62.822 62.300 0.000 0.000 1.119 118 V CB 0.556 32.381 31.823 0.002 0.000 0.838 118 V HN 0.176 nan 8.190 nan 0.000 0.470 119 V N -1.599 118.336 119.914 0.036 0.000 3.346 119 V HA 0.756 4.879 4.120 0.005 0.000 0.309 119 V C 0.904 177.028 176.094 0.050 0.000 1.457 119 V CA 0.275 62.607 62.300 0.053 0.000 1.069 119 V CB -0.460 31.420 31.823 0.095 0.000 0.944 119 V HN 0.455 nan 8.190 nan 0.000 0.449 120 G N -0.881 107.939 108.800 0.033 0.000 2.543 120 G HA2 0.416 4.379 3.960 0.005 0.000 0.290 120 G HA3 0.416 4.379 3.960 0.005 0.000 0.290 120 G C 0.672 175.553 174.900 -0.031 0.000 1.310 120 G CA -0.358 44.762 45.100 0.034 0.000 1.025 120 G HN -0.030 nan 8.290 nan 0.000 0.502 121 M N 0.383 119.888 119.600 -0.158 0.000 2.103 121 M HA -0.103 4.380 4.480 0.005 0.000 0.255 121 M C 0.062 176.284 176.300 -0.129 0.000 1.074 121 M CA 1.907 57.049 55.300 -0.263 0.000 1.090 121 M CB -1.902 30.420 32.600 -0.465 0.000 1.325 121 M HN 0.247 nan 8.290 nan 0.000 0.403 122 P HA -0.064 nan 4.420 nan 0.000 0.218 122 P C 1.828 179.101 177.300 -0.045 0.000 1.149 122 P CA 0.964 64.026 63.100 -0.063 0.000 0.817 122 P CB -0.053 31.616 31.700 -0.052 0.000 0.785 123 V N -0.821 119.069 119.914 -0.039 0.000 2.488 123 V HA -0.144 3.979 4.120 0.005 0.000 0.246 123 V C 2.436 178.516 176.094 -0.024 0.000 1.046 123 V CA 1.334 63.616 62.300 -0.031 0.000 1.053 123 V CB -1.044 30.762 31.823 -0.028 0.000 0.679 123 V HN -0.044 nan 8.190 nan 0.000 0.458 124 V N 0.491 120.394 119.914 -0.019 0.000 2.255 124 V HA -0.287 3.836 4.120 0.005 0.000 0.247 124 V C 2.337 178.427 176.094 -0.007 0.000 1.051 124 V CA 2.303 64.601 62.300 -0.004 0.000 1.018 124 V CB -0.779 31.052 31.823 0.014 0.000 0.641 124 V HN 0.549 nan 8.190 nan 0.000 0.445 125 D N -0.009 120.377 120.400 -0.023 0.000 2.158 125 D HA -0.201 4.443 4.640 0.005 0.000 0.197 125 D C 2.203 178.496 176.300 -0.012 0.000 0.995 125 D CA 1.396 55.385 54.000 -0.018 0.000 0.846 125 D CB -0.242 40.539 40.800 -0.031 0.000 0.941 125 D HN 0.434 nan 8.370 nan 0.000 0.456 126 K N -0.146 120.243 120.400 -0.018 0.000 2.148 126 K HA 0.026 4.349 4.320 0.005 0.000 0.204 126 K C 1.993 178.585 176.600 -0.012 0.000 1.050 126 K CA 0.484 56.761 56.287 -0.016 0.000 0.942 126 K CB 0.084 32.570 32.500 -0.024 0.000 0.724 126 K HN 0.138 nan 8.250 nan 0.000 0.446 127 L N 0.058 121.274 121.223 -0.011 0.000 2.585 127 L HA 0.038 4.381 4.340 0.005 0.000 0.226 127 L C 2.080 178.957 176.870 0.012 0.000 1.113 127 L CA 0.080 54.914 54.840 -0.009 0.000 0.876 127 L CB 0.023 42.069 42.059 -0.023 0.000 1.072 127 L HN 0.207 nan 8.230 nan 0.000 0.468 128 E N 0.867 121.079 120.200 0.021 0.000 2.097 128 E HA -0.271 4.082 4.350 0.005 0.000 0.196 128 E C 1.722 178.354 176.600 0.053 0.000 1.000 128 E CA 1.523 57.949 56.400 0.043 0.000 0.804 128 E CB 0.198 29.921 29.700 0.040 0.000 0.740 128 E HN 0.444 nan 8.360 nan 0.000 0.454 129 N N 0.349 119.072 118.700 0.037 0.000 2.043 129 N HA -0.157 4.587 4.740 0.005 0.000 0.193 129 N C 1.803 177.343 175.510 0.049 0.000 1.037 129 N CA 1.049 54.123 53.050 0.040 0.000 0.851 129 N CB -0.287 38.215 38.487 0.025 0.000 1.027 129 N HN 0.134 nan 8.380 nan 0.000 0.422 130 R N 0.902 121.425 120.500 0.038 0.000 2.096 130 R HA 0.033 4.376 4.340 0.005 0.000 0.235 130 R C 2.358 178.702 176.300 0.073 0.000 1.127 130 R CA 0.465 56.589 56.100 0.040 0.000 0.968 130 R CB -0.907 29.400 30.300 0.012 0.000 0.861 130 R HN 0.381 nan 8.270 nan 0.000 0.440 131 I N 0.787 121.405 120.570 0.081 0.000 2.142 131 I HA -0.325 3.849 4.170 0.005 0.000 0.240 131 I C 2.681 178.969 176.117 0.286 0.000 1.078 131 I CA 1.422 62.815 61.300 0.156 0.000 1.343 131 I CB -0.333 37.736 38.000 0.115 0.000 1.046 131 I HN 0.115 nan 8.210 nan 0.000 0.405 132 Q N 1.228 121.142 119.800 0.190 0.000 2.030 132 Q HA -0.286 4.057 4.340 0.005 0.000 0.204 132 Q C 2.142 178.225 176.000 0.138 0.000 0.986 132 Q CA 1.958 57.858 55.803 0.161 0.000 0.843 132 Q CB -0.337 28.463 28.738 0.104 0.000 0.904 132 Q HN 0.319 nan 8.270 nan 0.000 0.420 133 E N -0.230 120.036 120.200 0.110 0.000 2.085 133 E HA -0.198 4.156 4.350 0.005 0.000 0.194 133 E C 1.894 178.559 176.600 0.108 0.000 0.994 133 E CA 1.401 57.853 56.400 0.086 0.000 0.801 133 E CB -0.338 29.400 29.700 0.063 0.000 0.743 133 E HN 0.425 nan 8.360 nan 0.000 0.453 134 L N 0.739 122.056 121.223 0.157 0.000 2.027 134 L HA -0.035 4.309 4.340 0.005 0.000 0.206 134 L C 2.392 179.392 176.870 0.216 0.000 1.074 134 L CA 2.248 57.200 54.840 0.187 0.000 0.745 134 L CB -1.028 41.156 42.059 0.209 0.000 0.898 134 L HN 0.103 nan 8.230 nan 0.000 0.433 135 A N -0.985 121.987 122.820 0.254 0.000 1.873 135 A HA -0.294 4.030 4.320 0.005 0.000 0.218 135 A C 2.416 180.060 177.584 0.100 0.000 1.193 135 A CA 2.175 54.248 52.037 0.059 0.000 0.629 135 A CB -1.586 17.363 19.000 -0.085 0.000 0.826 135 A HN 0.640 nan 8.150 nan 0.000 0.447 136 C N -1.357 117.986 119.300 0.072 0.000 2.413 136 C HA -0.068 4.395 4.460 0.005 0.000 0.276 136 C C 3.316 178.323 174.990 0.027 0.000 1.236 136 C CA 1.397 60.432 59.018 0.028 0.000 1.735 136 C CB -1.226 26.529 27.740 0.025 0.000 2.031 136 C HN 0.701 nan 8.230 nan 0.000 0.474 137 S N 0.190 115.922 115.700 0.054 0.000 2.356 137 S HA -0.098 4.375 4.470 0.005 0.000 0.223 137 S C 1.757 176.390 174.600 0.055 0.000 1.032 137 S CA 1.407 59.635 58.200 0.047 0.000 1.005 137 S CB -0.287 62.945 63.200 0.054 0.000 0.867 137 S HN 0.593 nan 8.310 nan 0.000 0.449 138 L N 0.619 121.899 121.223 0.096 0.000 2.056 138 L HA -0.052 4.291 4.340 0.005 0.000 0.207 138 L C 2.355 179.292 176.870 0.112 0.000 1.078 138 L CA 1.254 56.175 54.840 0.134 0.000 0.749 138 L CB -0.466 41.713 42.059 0.200 0.000 0.901 138 L HN 0.362 nan 8.230 nan 0.000 0.433 139 I N -0.532 120.071 120.570 0.055 0.000 2.252 139 I HA -0.236 3.937 4.170 0.005 0.000 0.245 139 I C 2.590 178.588 176.117 -0.200 0.000 1.102 139 I CA 0.887 62.076 61.300 -0.185 0.000 1.385 139 I CB -0.201 37.598 38.000 -0.336 0.000 1.064 139 I HN 0.220 nan 8.210 nan 0.000 0.414 140 E N 0.884 121.018 120.200 -0.110 0.000 2.118 140 E HA -0.215 4.138 4.350 0.005 0.000 0.195 140 E C 2.218 178.797 176.600 -0.035 0.000 0.992 140 E CA 1.651 58.001 56.400 -0.082 0.000 0.804 140 E CB -0.262 29.411 29.700 -0.046 0.000 0.741 140 E HN 0.221 nan 8.360 nan 0.000 0.458 141 S N -0.795 114.903 115.700 -0.003 0.000 2.370 141 S HA -0.086 4.388 4.470 0.005 0.000 0.226 141 S C 1.790 176.422 174.600 0.052 0.000 1.033 141 S CA 1.295 59.513 58.200 0.028 0.000 1.011 141 S CB -0.229 62.999 63.200 0.046 0.000 0.852 141 S HN 0.328 nan 8.310 nan 0.000 0.457 142 L N 0.644 121.902 121.223 0.059 0.000 2.179 142 L HA 0.062 4.405 4.340 0.005 0.000 0.208 142 L C 2.639 179.666 176.870 0.263 0.000 1.096 142 L CA 0.741 55.678 54.840 0.162 0.000 0.779 142 L CB -0.488 41.688 42.059 0.195 0.000 0.922 142 L HN 0.260 nan 8.230 nan 0.000 0.443 143 R N 1.067 121.615 120.500 0.081 0.000 2.112 143 R HA -0.191 4.152 4.340 0.005 0.000 0.242 143 R C -0.574 175.921 176.300 0.324 0.000 1.137 143 R CA 2.255 58.422 56.100 0.113 0.000 0.944 143 R CB -1.349 28.884 30.300 -0.112 0.000 0.857 143 R HN 0.237 nan 8.270 nan 0.000 0.435 144 P HA -0.105 nan 4.420 nan 0.000 0.228 144 P C 0.462 177.797 177.300 0.057 0.000 1.151 144 P CA 1.261 64.425 63.100 0.105 0.000 0.770 144 P CB -0.074 31.656 31.700 0.050 0.000 0.786 145 Q N -0.786 119.047 119.800 0.056 0.000 2.245 145 Q HA 0.093 4.437 4.340 0.005 0.000 0.201 145 Q C 1.639 177.439 176.000 -0.334 0.000 0.955 145 Q CA 0.880 56.633 55.803 -0.084 0.000 0.870 145 Q CB -0.474 28.241 28.738 -0.039 0.000 0.945 145 Q HN 0.254 nan 8.270 nan 0.000 0.461 146 G N 1.564 109.961 108.800 -0.671 0.000 2.155 146 G HA2 -0.323 3.640 3.960 0.005 0.000 0.257 146 G HA3 -0.323 3.640 3.960 0.005 0.000 0.257 146 G C -0.060 173.854 174.900 -1.643 0.000 0.983 146 G CA 0.853 45.085 45.100 -1.447 0.000 0.676 146 G HN 0.461 nan 8.290 nan 0.000 0.528 147 Q N -1.562 117.395 119.800 -1.405 0.000 2.527 147 Q HA 0.637 4.981 4.340 0.005 0.000 0.280 147 Q C -0.361 175.495 176.000 -0.240 0.000 0.977 147 Q CA -0.701 54.639 55.803 -0.771 0.000 0.837 147 Q CB 1.674 30.210 28.738 -0.336 0.000 1.454 147 Q HN 1.320 nan 8.270 nan 0.000 0.387 148 C N -0.356 119.017 119.300 0.123 0.000 3.321 148 C HA 0.656 5.119 4.460 0.005 0.000 0.329 148 C C -1.402 173.724 174.990 0.226 0.000 1.394 148 C CA -0.884 58.290 59.018 0.259 0.000 1.291 148 C CB 1.515 29.558 27.740 0.506 0.000 1.606 148 C HN 0.895 nan 8.230 nan 0.000 0.463 149 N N 1.216 120.025 118.700 0.183 0.000 2.558 149 N HA 0.246 4.990 4.740 0.005 0.000 0.233 149 N C 0.070 175.691 175.510 0.185 0.000 1.038 149 N CA -0.301 52.842 53.050 0.156 0.000 0.934 149 N CB 0.851 39.393 38.487 0.092 0.000 1.175 149 N HN 0.792 nan 8.380 nan 0.000 0.512 150 F N 2.794 122.787 119.950 0.073 0.000 2.171 150 F HA -0.228 4.302 4.527 0.005 0.000 0.300 150 F C 2.484 178.315 175.800 0.052 0.000 1.090 150 F CA 1.653 59.681 58.000 0.047 0.000 1.293 150 F CB -0.057 38.886 39.000 -0.095 0.000 1.013 150 F HN 0.416 nan 8.300 nan 0.000 0.486 151 T N -1.780 112.799 114.554 0.040 0.000 2.684 151 T HA -0.238 4.115 4.350 0.005 0.000 0.267 151 T C 1.652 176.294 174.700 -0.097 0.000 1.036 151 T CA 1.793 63.859 62.100 -0.056 0.000 1.148 151 T CB -0.746 68.117 68.868 -0.007 0.000 0.863 151 T HN 0.537 nan 8.240 nan 0.000 0.436 152 E N 0.949 121.127 120.200 -0.037 0.000 2.170 152 E HA -0.031 4.323 4.350 0.005 0.000 0.191 152 E C 1.726 178.308 176.600 -0.029 0.000 0.981 152 E CA 0.942 57.328 56.400 -0.025 0.000 0.830 152 E CB -0.042 29.663 29.700 0.008 0.000 0.775 152 E HN 0.524 nan 8.360 nan 0.000 0.470 153 D N -0.918 119.473 120.400 -0.014 0.000 2.333 153 D HA -0.017 4.626 4.640 0.005 0.000 0.208 153 D C 0.812 177.137 176.300 0.042 0.000 0.984 153 D CA 0.779 54.805 54.000 0.043 0.000 0.873 153 D CB 0.317 41.197 40.800 0.134 0.000 0.935 153 D HN 0.193 nan 8.370 nan 0.000 0.521 154 Y N -0.215 119.911 120.300 -0.289 0.000 3.147 154 Y HA 0.327 4.881 4.550 0.007 0.000 0.219 154 Y C 1.961 177.642 175.900 -0.366 0.000 1.021 154 Y CA 0.558 58.448 58.100 -0.349 0.000 1.440 154 Y CB -0.233 37.917 38.460 -0.517 0.000 1.472 154 Y HN -0.154 nan 8.280 nan 0.000 0.408 155 A N 0.882 123.391 122.820 -0.518 0.000 1.948 155 A HA -0.199 4.124 4.320 0.005 0.000 0.220 155 A C 1.796 179.314 177.584 -0.109 0.000 1.177 155 A CA 2.383 54.286 52.037 -0.224 0.000 0.636 155 A CB -0.596 18.299 19.000 -0.175 0.000 0.815 155 A HN 0.694 nan 8.150 nan 0.000 0.449 156 E N -0.812 119.308 120.200 -0.134 0.000 2.014 156 E HA -0.079 4.275 4.350 0.005 0.000 0.190 156 E C -0.560 175.988 176.600 -0.087 0.000 0.980 156 E CA 0.822 57.173 56.400 -0.082 0.000 0.807 156 E CB -0.606 29.058 29.700 -0.059 0.000 0.770 156 E HN 0.489 nan 8.360 nan 0.000 0.451 157 P HA -0.178 nan 4.420 nan 0.000 0.218 157 P C 1.367 178.611 177.300 -0.093 0.000 1.149 157 P CA 1.080 64.132 63.100 -0.080 0.000 0.817 157 P CB -0.066 31.597 31.700 -0.062 0.000 0.785 158 F N 2.806 122.531 119.950 -0.375 0.000 2.051 158 F HA -0.058 4.473 4.527 0.007 0.000 0.296 158 F C -0.923 174.772 175.800 -0.175 0.000 1.122 158 F CA 1.767 59.526 58.000 -0.402 0.000 1.201 158 F CB -1.931 36.529 39.000 -0.899 0.000 0.978 158 F HN -0.019 nan 8.300 nan 0.000 0.472 159 P HA -0.058 nan 4.420 nan 0.000 0.218 159 P C 2.037 179.244 177.300 -0.155 0.000 1.152 159 P CA 1.743 64.631 63.100 -0.353 0.000 0.826 159 P CB -0.056 31.556 31.700 -0.148 0.000 0.790 160 I N -0.714 119.800 120.570 -0.093 0.000 2.233 160 I HA -0.168 4.005 4.170 0.005 0.000 0.243 160 I C 2.505 178.629 176.117 0.012 0.000 1.093 160 I CA 1.263 62.555 61.300 -0.013 0.000 1.380 160 I CB -0.400 37.587 38.000 -0.023 0.000 1.067 160 I HN -0.174 nan 8.210 nan 0.000 0.413 161 R N 0.471 120.950 120.500 -0.034 0.000 2.120 161 R HA -0.113 4.230 4.340 0.005 0.000 0.234 161 R C 2.247 178.527 176.300 -0.033 0.000 1.123 161 R CA 1.114 57.202 56.100 -0.020 0.000 0.975 161 R CB -0.167 30.120 30.300 -0.022 0.000 0.866 161 R HN 0.296 nan 8.270 nan 0.000 0.446 162 I N 0.000 120.522 120.570 -0.080 0.000 2.252 162 I HA -0.252 3.921 4.170 0.005 0.000 0.245 162 I C 2.150 178.233 176.117 -0.058 0.000 1.102 162 I CA 1.267 62.510 61.300 -0.095 0.000 1.385 162 I CB -0.791 37.097 38.000 -0.187 0.000 1.064 162 I HN 0.069 nan 8.210 nan 0.000 0.414 163 F N 1.467 121.353 119.950 -0.108 0.000 2.134 163 F HA -0.230 4.300 4.527 0.005 0.000 0.299 163 F C 2.601 178.375 175.800 -0.042 0.000 1.097 163 F CA 1.528 59.486 58.000 -0.072 0.000 1.264 163 F CB -0.075 38.883 39.000 -0.071 0.000 1.001 163 F HN -0.074 nan 8.300 nan 0.000 0.479 164 M N -0.190 119.447 119.600 0.061 0.000 2.159 164 M HA -0.176 4.307 4.480 0.005 0.000 0.263 164 M C 2.378 178.633 176.300 -0.075 0.000 1.063 164 M CA 1.338 56.649 55.300 0.019 0.000 1.110 164 M CB -1.528 31.111 32.600 0.066 0.000 1.374 164 M HN 0.386 nan 8.290 nan 0.000 0.411 165 L N 0.461 121.633 121.223 -0.085 0.000 1.994 165 L HA -0.213 4.130 4.340 0.005 0.000 0.208 165 L C 2.424 179.207 176.870 -0.146 0.000 1.071 165 L CA 1.228 56.015 54.840 -0.090 0.000 0.745 165 L CB -0.400 41.618 42.059 -0.069 0.000 0.892 165 L HN 0.216 nan 8.230 nan 0.000 0.431 166 L N 0.579 121.663 121.223 -0.231 0.000 2.042 166 L HA -0.144 4.200 4.340 0.005 0.000 0.210 166 L C 2.371 179.045 176.870 -0.327 0.000 1.076 166 L CA 2.176 56.843 54.840 -0.288 0.000 0.749 166 L CB -0.864 40.954 42.059 -0.401 0.000 0.893 166 L HN 0.283 nan 8.230 nan 0.000 0.432 167 A N -0.973 121.585 122.820 -0.437 0.000 2.208 167 A HA 0.364 4.687 4.320 0.005 0.000 0.209 167 A C 1.621 179.134 177.584 -0.118 0.000 1.161 167 A CA 0.568 52.422 52.037 -0.304 0.000 0.782 167 A CB -1.009 17.795 19.000 -0.326 0.000 0.816 167 A HN 0.945 nan 8.150 nan 0.000 0.477 168 G N -0.596 108.144 108.800 -0.099 0.000 2.295 168 G HA2 -0.203 3.760 3.960 0.005 0.000 0.287 168 G HA3 -0.203 3.760 3.960 0.005 0.000 0.287 168 G C -0.186 174.714 174.900 -0.000 0.000 1.055 168 G CA 0.549 45.623 45.100 -0.044 0.000 0.922 168 G HN 0.494 nan 8.290 nan 0.000 0.503 169 L N 0.534 121.772 121.223 0.025 0.000 2.346 169 L HA 0.579 4.923 4.340 0.005 0.000 0.274 169 L C -1.712 175.206 176.870 0.081 0.000 1.007 169 L CA -2.522 52.375 54.840 0.095 0.000 0.818 169 L CB 2.191 44.360 42.059 0.184 0.000 1.284 169 L HN -0.025 nan 8.230 nan 0.000 0.424 170 P HA 0.111 nan 4.420 nan 0.000 0.275 170 P C -0.072 177.273 177.300 0.075 0.000 1.227 170 P CA -0.244 62.898 63.100 0.070 0.000 0.781 170 P CB 1.045 32.785 31.700 0.067 0.000 0.906 171 E N 1.560 121.790 120.200 0.050 0.000 2.160 171 E HA -0.227 4.126 4.350 0.005 0.000 0.195 171 E C 1.626 178.255 176.600 0.048 0.000 0.991 171 E CA 1.296 57.723 56.400 0.044 0.000 0.810 171 E CB 0.048 29.766 29.700 0.029 0.000 0.742 171 E HN 0.673 nan 8.360 nan 0.000 0.466 172 E N 0.946 121.176 120.200 0.051 0.000 2.267 172 E HA -0.217 4.136 4.350 0.005 0.000 0.197 172 E C 0.869 177.511 176.600 0.070 0.000 0.998 172 E CA 1.191 57.622 56.400 0.051 0.000 0.830 172 E CB -0.044 29.683 29.700 0.044 0.000 0.751 172 E HN 0.127 nan 8.360 nan 0.000 0.491 173 D N 0.541 120.998 120.400 0.096 0.000 2.349 173 D HA 0.087 4.730 4.640 0.005 0.000 0.224 173 D C 1.687 178.026 176.300 0.065 0.000 1.029 173 D CA 0.184 54.256 54.000 0.120 0.000 0.879 173 D CB 0.037 40.961 40.800 0.206 0.000 0.906 173 D HN 0.317 nan 8.370 nan 0.000 0.528 174 I N 1.327 121.927 120.570 0.049 0.000 2.142 174 I HA -0.195 3.978 4.170 0.005 0.000 0.240 174 I C -0.629 175.503 176.117 0.025 0.000 1.078 174 I CA 1.154 62.468 61.300 0.023 0.000 1.343 174 I CB -1.049 36.964 38.000 0.022 0.000 1.046 174 I HN -0.011 nan 8.210 nan 0.000 0.405 175 P HA -0.217 nan 4.420 nan 0.000 0.215 175 P C 1.409 178.771 177.300 0.103 0.000 1.153 175 P CA 1.619 64.756 63.100 0.061 0.000 0.853 175 P CB -0.078 31.654 31.700 0.053 0.000 0.788 176 H N -0.361 118.714 119.070 0.008 0.000 2.293 176 H HA -0.052 4.507 4.556 0.005 0.000 0.300 176 H C 1.794 177.128 175.328 0.009 0.000 1.082 176 H CA 1.545 57.605 56.048 0.021 0.000 1.308 176 H CB -1.032 28.726 29.762 -0.006 0.000 1.375 176 H HN -0.039 nan 8.280 nan 0.000 0.495 177 L N -0.209 120.895 121.223 -0.198 0.000 2.056 177 L HA -0.117 4.226 4.340 0.005 0.000 0.207 177 L C 2.533 179.284 176.870 -0.198 0.000 1.078 177 L CA 1.495 56.147 54.840 -0.313 0.000 0.749 177 L CB -0.426 41.455 42.059 -0.297 0.000 0.901 177 L HN 0.200 nan 8.230 nan 0.000 0.433 178 K N 0.127 120.469 120.400 -0.098 0.000 2.057 178 K HA -0.250 4.073 4.320 0.005 0.000 0.207 178 K C 2.128 178.701 176.600 -0.045 0.000 1.049 178 K CA 1.536 57.785 56.287 -0.063 0.000 0.931 178 K CB -0.648 31.839 32.500 -0.022 0.000 0.714 178 K HN 0.226 nan 8.250 nan 0.000 0.440 179 Y N 0.761 120.997 120.300 -0.107 0.000 2.128 179 Y HA -0.194 4.359 4.550 0.005 0.000 0.284 179 Y C 1.595 177.425 175.900 -0.117 0.000 1.154 179 Y CA 1.950 59.997 58.100 -0.088 0.000 1.149 179 Y CB -0.268 38.153 38.460 -0.065 0.000 0.976 179 Y HN 0.036 nan 8.280 nan 0.000 0.505 180 L N -0.340 120.666 121.223 -0.362 0.000 2.027 180 L HA -0.203 4.140 4.340 0.005 0.000 0.206 180 L C 2.688 179.365 176.870 -0.322 0.000 1.074 180 L CA 1.960 56.542 54.840 -0.429 0.000 0.745 180 L CB -1.186 40.664 42.059 -0.348 0.000 0.898 180 L HN 0.412 nan 8.230 nan 0.000 0.433 181 T N -3.824 110.593 114.554 -0.227 0.000 2.788 181 T HA -0.188 4.166 4.350 0.005 0.000 0.268 181 T C 1.488 176.136 174.700 -0.087 0.000 1.044 181 T CA 1.381 63.400 62.100 -0.134 0.000 1.139 181 T CB -0.395 68.396 68.868 -0.128 0.000 0.867 181 T HN 0.182 nan 8.240 nan 0.000 0.454 182 D N 1.219 121.541 120.400 -0.129 0.000 2.149 182 D HA -0.080 4.563 4.640 0.005 0.000 0.198 182 D C 2.423 178.665 176.300 -0.097 0.000 0.990 182 D CA 0.972 54.920 54.000 -0.087 0.000 0.839 182 D CB -0.304 40.442 40.800 -0.090 0.000 0.948 182 D HN 0.339 nan 8.370 nan 0.000 0.460 183 Q N -0.485 119.170 119.800 -0.242 0.000 2.291 183 Q HA 0.050 4.394 4.340 0.005 0.000 0.205 183 Q C 2.102 178.090 176.000 -0.021 0.000 0.970 183 Q CA 0.560 56.237 55.803 -0.210 0.000 0.876 183 Q CB -0.210 28.280 28.738 -0.414 0.000 0.935 183 Q HN 0.438 nan 8.270 nan 0.000 0.455 184 M N -0.461 119.168 119.600 0.048 0.000 2.447 184 M HA -0.048 4.436 4.480 0.005 0.000 0.264 184 M C 1.577 178.172 176.300 0.492 0.000 1.095 184 M CA 1.490 56.996 55.300 0.343 0.000 1.125 184 M CB 0.166 32.946 32.600 0.298 0.000 1.389 184 M HN 0.247 nan 8.290 nan 0.000 0.459 185 T N -2.886 111.837 114.554 0.281 0.000 3.026 185 T HA 0.210 4.563 4.350 0.005 0.000 0.245 185 T C 1.056 175.898 174.700 0.237 0.000 1.004 185 T CA -0.209 62.036 62.100 0.241 0.000 1.069 185 T CB 0.244 69.213 68.868 0.168 0.000 1.005 185 T HN 0.212 nan 8.240 nan 0.000 0.472 186 R N 2.234 122.844 120.500 0.183 0.000 2.653 186 R HA 0.329 4.672 4.340 0.005 0.000 0.269 186 R C -2.996 173.366 176.300 0.104 0.000 1.603 186 R CA -1.669 54.547 56.100 0.194 0.000 1.671 186 R CB 1.324 31.711 30.300 0.144 0.000 1.300 186 R HN 0.346 nan 8.270 nan 0.000 0.668 187 P HA -0.039 nan 4.420 nan 0.000 0.265 187 P C -0.245 177.047 177.300 -0.014 0.000 1.193 187 P CA 0.239 63.322 63.100 -0.028 0.000 0.765 187 P CB 0.828 32.469 31.700 -0.099 0.000 0.823 188 D N 1.523 121.925 120.400 0.003 0.000 2.340 188 D HA 0.093 4.736 4.640 0.005 0.000 0.220 188 D C 1.400 177.713 176.300 0.022 0.000 1.039 188 D CA 0.444 54.462 54.000 0.030 0.000 0.866 188 D CB -0.317 40.521 40.800 0.063 0.000 0.913 188 D HN 0.598 nan 8.370 nan 0.000 0.523 189 G N 0.079 108.879 108.800 0.000 0.000 2.232 189 G HA2 -0.352 3.611 3.960 0.005 0.000 0.226 189 G HA3 -0.352 3.611 3.960 0.005 0.000 0.226 189 G C 1.300 176.214 174.900 0.022 0.000 0.996 189 G CA 0.576 45.676 45.100 -0.001 0.000 0.626 189 G HN 0.623 nan 8.290 nan 0.000 0.509 190 S N -0.845 114.889 115.700 0.057 0.000 2.447 190 S HA 0.468 4.941 4.470 0.005 0.000 0.233 190 S C 0.894 175.546 174.600 0.086 0.000 1.006 190 S CA 1.513 59.768 58.200 0.091 0.000 0.957 190 S CB 0.266 63.568 63.200 0.171 0.000 0.773 190 S HN 0.720 nan 8.310 nan 0.000 0.507 191 M N 1.940 121.569 119.600 0.048 0.000 2.371 191 M HA 0.295 4.778 4.480 0.005 0.000 0.287 191 M C -0.867 175.427 176.300 -0.011 0.000 1.149 191 M CA -0.420 54.893 55.300 0.021 0.000 0.929 191 M CB 2.396 34.999 32.600 0.005 0.000 1.683 191 M HN 0.287 nan 8.290 nan 0.000 0.470 192 T N -0.132 114.422 114.554 -0.001 0.000 2.828 192 T HA 0.219 4.572 4.350 0.005 0.000 0.290 192 T C 0.811 175.528 174.700 0.029 0.000 1.019 192 T CA -0.428 61.687 62.100 0.025 0.000 1.031 192 T CB 0.630 69.522 68.868 0.040 0.000 1.001 192 T HN 0.597 nan 8.240 nan 0.000 0.531 193 F N 1.790 121.722 119.950 -0.030 0.000 2.091 193 F HA -0.075 4.455 4.527 0.005 0.000 0.299 193 F C 2.546 178.297 175.800 -0.081 0.000 1.103 193 F CA 2.123 60.111 58.000 -0.019 0.000 1.228 193 F CB -0.972 38.063 39.000 0.059 0.000 0.984 193 F HN 0.746 nan 8.300 nan 0.000 0.477 194 A N -0.125 122.727 122.820 0.052 0.000 1.902 194 A HA -0.214 4.109 4.320 0.005 0.000 0.217 194 A C 2.098 179.563 177.584 -0.197 0.000 1.181 194 A CA 1.926 53.918 52.037 -0.075 0.000 0.623 194 A CB -0.916 18.112 19.000 0.047 0.000 0.818 194 A HN 0.593 nan 8.150 nan 0.000 0.443 195 E N -0.375 119.749 120.200 -0.126 0.000 2.077 195 E HA -0.082 4.271 4.350 0.005 0.000 0.193 195 E C 2.322 178.818 176.600 -0.174 0.000 0.989 195 E CA 0.980 57.316 56.400 -0.107 0.000 0.800 195 E CB -0.274 29.401 29.700 -0.041 0.000 0.746 195 E HN 0.620 nan 8.360 nan 0.000 0.452 196 A N 1.553 124.219 122.820 -0.256 0.000 1.898 196 A HA -0.213 4.110 4.320 0.005 0.000 0.216 196 A C 2.053 179.389 177.584 -0.414 0.000 1.181 196 A CA 1.447 53.300 52.037 -0.307 0.000 0.620 196 A CB -0.335 18.463 19.000 -0.337 0.000 0.819 196 A HN 0.047 nan 8.150 nan 0.000 0.442 197 K N -0.538 119.462 120.400 -0.666 0.000 2.026 197 K HA -0.179 4.144 4.320 0.005 0.000 0.208 197 K C 1.790 177.983 176.600 -0.678 0.000 1.048 197 K CA 1.528 57.316 56.287 -0.831 0.000 0.929 197 K CB -0.139 31.649 32.500 -1.187 0.000 0.713 197 K HN 0.316 nan 8.250 nan 0.000 0.439 198 E N 0.333 120.276 120.200 -0.427 0.000 2.153 198 E HA -0.144 4.209 4.350 0.005 0.000 0.194 198 E C 1.827 178.393 176.600 -0.057 0.000 0.988 198 E CA 1.121 57.408 56.400 -0.189 0.000 0.811 198 E CB -0.205 29.442 29.700 -0.088 0.000 0.746 198 E HN 0.428 nan 8.360 nan 0.000 0.466 199 A N 0.829 123.607 122.820 -0.072 0.000 1.930 199 A HA -0.119 4.204 4.320 0.005 0.000 0.217 199 A C 2.214 179.848 177.584 0.084 0.000 1.175 199 A CA 0.984 53.046 52.037 0.042 0.000 0.627 199 A CB -0.445 18.584 19.000 0.049 0.000 0.815 199 A HN 0.244 nan 8.150 nan 0.000 0.443 200 L N -1.445 119.758 121.223 -0.034 0.000 2.056 200 L HA -0.108 4.235 4.340 0.005 0.000 0.207 200 L C 2.264 179.291 176.870 0.262 0.000 1.078 200 L CA 1.817 56.681 54.840 0.040 0.000 0.749 200 L CB -0.791 41.229 42.059 -0.066 0.000 0.901 200 L HN 0.448 nan 8.230 nan 0.000 0.433 201 Y N -0.108 120.235 120.300 0.072 0.000 2.181 201 Y HA -0.247 4.306 4.550 0.005 0.000 0.288 201 Y C 2.605 178.559 175.900 0.090 0.000 1.146 201 Y CA 1.234 59.378 58.100 0.074 0.000 1.164 201 Y CB -1.167 37.303 38.460 0.017 0.000 0.982 201 Y HN 0.382 nan 8.280 nan 0.000 0.515 202 D N -1.011 119.545 120.400 0.260 0.000 2.123 202 D HA -0.263 4.380 4.640 0.005 0.000 0.196 202 D C 2.193 178.613 176.300 0.199 0.000 0.992 202 D CA 1.284 55.395 54.000 0.185 0.000 0.833 202 D CB -0.490 40.406 40.800 0.159 0.000 0.954 202 D HN 0.365 nan 8.370 nan 0.000 0.455 203 Y N 0.457 120.841 120.300 0.140 0.000 2.128 203 Y HA -0.157 4.396 4.550 0.006 0.000 0.284 203 Y C 2.056 178.017 175.900 0.103 0.000 1.154 203 Y CA 1.616 59.797 58.100 0.135 0.000 1.149 203 Y CB -0.191 38.374 38.460 0.175 0.000 0.976 203 Y HN 0.022 nan 8.280 nan 0.000 0.505 204 L N -0.633 120.723 121.223 0.222 0.000 2.179 204 L HA -0.152 4.191 4.340 0.005 0.000 0.208 204 L C 2.334 179.208 176.870 0.007 0.000 1.096 204 L CA 0.735 55.640 54.840 0.109 0.000 0.779 204 L CB -0.401 41.781 42.059 0.205 0.000 0.922 204 L HN 0.297 nan 8.230 nan 0.000 0.443 205 I N 0.543 121.125 120.570 0.021 0.000 2.118 205 I HA -0.234 3.939 4.170 0.005 0.000 0.241 205 I C -0.213 175.883 176.117 -0.035 0.000 1.070 205 I CA 1.665 62.958 61.300 -0.011 0.000 1.327 205 I CB -1.344 36.658 38.000 0.003 0.000 1.034 205 I HN 0.246 nan 8.210 nan 0.000 0.405 206 P HA -0.117 nan 4.420 nan 0.000 0.219 206 P C 1.852 179.107 177.300 -0.074 0.000 1.150 206 P CA 1.585 64.648 63.100 -0.061 0.000 0.814 206 P CB -0.087 31.571 31.700 -0.070 0.000 0.787 207 I N -0.540 119.967 120.570 -0.106 0.000 2.202 207 I HA -0.203 3.970 4.170 0.005 0.000 0.242 207 I C 2.619 178.705 176.117 -0.052 0.000 1.091 207 I CA 1.275 62.517 61.300 -0.097 0.000 1.368 207 I CB -0.612 37.304 38.000 -0.141 0.000 1.058 207 I HN -0.179 nan 8.210 nan 0.000 0.410 208 I N 0.497 121.045 120.570 -0.037 0.000 2.208 208 I HA -0.294 3.879 4.170 0.005 0.000 0.245 208 I C 2.761 178.864 176.117 -0.025 0.000 1.097 208 I CA 1.348 62.634 61.300 -0.023 0.000 1.363 208 I CB -0.467 37.522 38.000 -0.019 0.000 1.051 208 I HN 0.328 nan 8.210 nan 0.000 0.413 209 E N 1.151 121.333 120.200 -0.029 0.000 2.058 209 E HA -0.274 4.079 4.350 0.005 0.000 0.194 209 E C 2.109 178.694 176.600 -0.025 0.000 0.997 209 E CA 1.740 58.125 56.400 -0.026 0.000 0.801 209 E CB -0.103 29.582 29.700 -0.026 0.000 0.746 209 E HN 0.566 nan 8.360 nan 0.000 0.450 210 Q N -0.176 119.605 119.800 -0.031 0.000 2.096 210 Q HA -0.115 4.228 4.340 0.005 0.000 0.204 210 Q C 2.350 178.335 176.000 -0.024 0.000 0.982 210 Q CA 1.605 57.390 55.803 -0.029 0.000 0.850 210 Q CB -0.119 28.597 28.738 -0.036 0.000 0.901 210 Q HN 0.180 nan 8.270 nan 0.000 0.422 211 R N -0.126 120.360 120.500 -0.024 0.000 2.240 211 R HA 0.060 4.403 4.340 0.005 0.000 0.203 211 R C 2.006 178.296 176.300 -0.015 0.000 1.011 211 R CA 0.345 56.434 56.100 -0.019 0.000 1.007 211 R CB 0.102 30.391 30.300 -0.019 0.000 0.911 211 R HN 0.115 nan 8.270 nan 0.000 0.468 212 R N 0.143 120.634 120.500 -0.015 0.000 2.115 212 R HA -0.044 4.300 4.340 0.005 0.000 0.226 212 R C 1.908 178.201 176.300 -0.012 0.000 1.100 212 R CA 0.863 56.956 56.100 -0.012 0.000 0.980 212 R CB 0.168 30.462 30.300 -0.011 0.000 0.875 212 R HN 0.105 nan 8.270 nan 0.000 0.445 213 Q N 0.468 120.260 119.800 -0.014 0.000 2.137 213 Q HA 0.034 4.377 4.340 0.005 0.000 0.198 213 Q C 0.232 176.225 176.000 -0.013 0.000 0.960 213 Q CA 1.236 57.031 55.803 -0.013 0.000 0.847 213 Q CB 0.416 29.145 28.738 -0.014 0.000 0.915 213 Q HN 0.118 nan 8.270 nan 0.000 0.448 214 K N 1.192 121.583 120.400 -0.014 0.000 2.679 214 K HA 0.348 4.671 4.320 0.005 0.000 0.188 214 K C -2.605 173.986 176.600 -0.015 0.000 1.055 214 K CA -1.554 54.725 56.287 -0.014 0.000 1.006 214 K CB 1.635 34.126 32.500 -0.015 0.000 1.317 214 K HN -0.064 nan 8.250 nan 0.000 0.584 215 P HA -0.033 nan 4.420 nan 0.000 0.263 215 P C 0.150 177.441 177.300 -0.016 0.000 1.195 215 P CA 0.231 63.323 63.100 -0.014 0.000 0.762 215 P CB 1.011 32.703 31.700 -0.013 0.000 0.799 216 G N 1.325 110.114 108.800 -0.018 0.000 2.990 216 G HA2 0.413 4.376 3.960 0.005 0.000 0.208 216 G HA3 0.413 4.376 3.960 0.005 0.000 0.208 216 G C 0.702 175.588 174.900 -0.023 0.000 1.334 216 G CA -0.172 44.916 45.100 -0.020 0.000 1.024 216 G HN 0.391 nan 8.290 nan 0.000 0.574 217 T N -1.583 112.955 114.554 -0.027 0.000 3.044 217 T HA 0.119 4.472 4.350 0.005 0.000 0.250 217 T C 0.716 175.392 174.700 -0.041 0.000 1.081 217 T CA 0.639 62.720 62.100 -0.031 0.000 1.040 217 T CB -0.275 68.575 68.868 -0.030 0.000 0.962 217 T HN 0.592 nan 8.240 nan 0.000 0.506 218 D N 1.360 121.733 120.400 -0.045 0.000 2.360 218 D HA 0.271 4.914 4.640 0.005 0.000 0.242 218 D C 1.484 177.745 176.300 -0.065 0.000 1.184 218 D CA 0.086 54.047 54.000 -0.065 0.000 0.930 218 D CB 1.342 42.106 40.800 -0.061 0.000 1.161 218 D HN 0.135 nan 8.370 nan 0.000 0.447 219 A N 1.434 124.194 122.820 -0.100 0.000 1.940 219 A HA -0.158 4.165 4.320 0.005 0.000 0.219 219 A C 2.393 179.957 177.584 -0.033 0.000 1.176 219 A CA 1.166 53.153 52.037 -0.082 0.000 0.631 219 A CB -0.735 18.173 19.000 -0.153 0.000 0.814 219 A HN 0.677 nan 8.150 nan 0.000 0.446 220 I N -0.606 119.948 120.570 -0.027 0.000 2.202 220 I HA -0.211 3.962 4.170 0.005 0.000 0.242 220 I C 2.702 178.818 176.117 -0.001 0.000 1.091 220 I CA 1.404 62.707 61.300 0.006 0.000 1.368 220 I CB -0.384 37.628 38.000 0.020 0.000 1.058 220 I HN 0.223 nan 8.210 nan 0.000 0.410 221 S N 0.843 116.535 115.700 -0.013 0.000 2.370 221 S HA -0.132 4.341 4.470 0.005 0.000 0.226 221 S C 2.013 176.608 174.600 -0.008 0.000 1.033 221 S CA 1.138 59.330 58.200 -0.013 0.000 1.011 221 S CB -0.176 63.013 63.200 -0.019 0.000 0.852 221 S HN 0.250 nan 8.310 nan 0.000 0.457 222 I N 1.269 121.832 120.570 -0.011 0.000 2.179 222 I HA -0.107 4.066 4.170 0.005 0.000 0.242 222 I C 2.337 178.458 176.117 0.007 0.000 1.088 222 I CA 1.079 62.376 61.300 -0.006 0.000 1.357 222 I CB -1.611 36.382 38.000 -0.012 0.000 1.051 222 I HN 0.148 nan 8.210 nan 0.000 0.409 223 V N 1.356 121.280 119.914 0.017 0.000 2.261 223 V HA -0.246 3.877 4.120 0.005 0.000 0.246 223 V C 2.784 178.898 176.094 0.032 0.000 1.047 223 V CA 1.907 64.228 62.300 0.035 0.000 1.015 223 V CB -1.169 30.683 31.823 0.048 0.000 0.642 223 V HN 0.471 nan 8.190 nan 0.000 0.446 224 A N -0.023 122.809 122.820 0.020 0.000 2.015 224 A HA -0.151 4.172 4.320 0.005 0.000 0.219 224 A C 1.795 179.385 177.584 0.010 0.000 1.163 224 A CA 1.652 53.697 52.037 0.014 0.000 0.646 224 A CB -0.426 18.576 19.000 0.004 0.000 0.806 224 A HN 0.624 nan 8.150 nan 0.000 0.448 225 N N -0.107 118.596 118.700 0.007 0.000 2.235 225 N HA 0.114 4.858 4.740 0.005 0.000 0.209 225 N C 0.731 176.243 175.510 0.002 0.000 1.122 225 N CA 0.599 53.650 53.050 0.002 0.000 0.845 225 N CB 0.543 39.027 38.487 -0.004 0.000 1.004 225 N HN 0.407 nan 8.380 nan 0.000 0.499 226 G N 0.047 108.853 108.800 0.010 0.000 2.588 226 G HA2 0.364 4.327 3.960 0.005 0.000 0.281 226 G HA3 0.364 4.327 3.960 0.005 0.000 0.281 226 G C -0.275 174.625 174.900 -0.000 0.000 1.236 226 G CA -0.219 44.885 45.100 0.006 0.000 0.969 226 G HN 0.047 nan 8.290 nan 0.000 0.504 227 Q N -1.452 118.339 119.800 -0.016 0.000 2.377 227 Q HA 0.527 4.870 4.340 0.005 0.000 0.271 227 Q C -0.968 174.989 176.000 -0.072 0.000 1.077 227 Q CA -0.909 54.872 55.803 -0.037 0.000 0.820 227 Q CB 2.804 31.519 28.738 -0.039 0.000 1.347 227 Q HN 0.533 nan 8.270 nan 0.000 0.444 228 V N -0.499 119.341 119.914 -0.123 0.000 2.531 228 V HA 0.444 4.568 4.120 0.005 0.000 0.301 228 V C -0.131 175.835 176.094 -0.214 0.000 1.034 228 V CA -0.862 61.296 62.300 -0.236 0.000 0.865 228 V CB 1.422 32.942 31.823 -0.505 0.000 0.995 228 V HN 0.953 nan 8.190 nan 0.000 0.424 229 N N 3.159 121.746 118.700 -0.187 0.000 2.708 229 N HA -0.163 4.581 4.740 0.005 0.000 0.251 229 N C 1.218 176.671 175.510 -0.096 0.000 1.017 229 N CA 1.931 54.900 53.050 -0.135 0.000 0.742 229 N CB -1.025 37.372 38.487 -0.150 0.000 0.943 229 N HN 2.220 nan 8.380 nan 0.000 0.539 230 G N -1.247 107.504 108.800 -0.081 0.000 2.148 230 G HA2 -0.353 3.610 3.960 0.005 0.000 0.254 230 G HA3 -0.353 3.610 3.960 0.005 0.000 0.254 230 G C -0.020 174.849 174.900 -0.051 0.000 0.981 230 G CA 0.755 45.821 45.100 -0.057 0.000 0.670 230 G HN 0.868 nan 8.290 nan 0.000 0.528 231 R N -1.045 119.418 120.500 -0.061 0.000 2.807 231 R HA 0.791 5.134 4.340 0.005 0.000 0.276 231 R C -3.229 173.049 176.300 -0.038 0.000 0.979 231 R CA -2.549 53.525 56.100 -0.044 0.000 0.928 231 R CB 0.546 30.822 30.300 -0.041 0.000 1.191 231 R HN 0.036 nan 8.270 nan 0.000 0.471 232 P HA 0.047 nan 4.420 nan 0.000 0.268 232 P C -0.269 177.037 177.300 0.009 0.000 1.204 232 P CA -0.192 62.904 63.100 -0.006 0.000 0.768 232 P CB 0.470 32.169 31.700 -0.002 0.000 0.842 233 I N 2.579 123.164 120.570 0.025 0.000 2.754 233 I HA 0.039 4.212 4.170 0.005 0.000 0.285 233 I C 0.843 176.993 176.117 0.054 0.000 1.166 233 I CA 0.241 61.583 61.300 0.070 0.000 1.417 233 I CB 0.692 38.748 38.000 0.093 0.000 1.382 233 I HN 0.413 nan 8.210 nan 0.000 0.588 234 T N 2.268 116.862 114.554 0.068 0.000 2.874 234 T HA 0.199 4.552 4.350 0.005 0.000 0.281 234 T C 1.095 175.804 174.700 0.015 0.000 0.994 234 T CA -0.475 61.645 62.100 0.034 0.000 1.015 234 T CB 1.547 70.434 68.868 0.032 0.000 1.028 234 T HN 0.656 nan 8.240 nan 0.000 0.523 235 S N 0.657 116.354 115.700 -0.005 0.000 2.374 235 S HA -0.169 4.304 4.470 0.005 0.000 0.227 235 S C 1.688 176.255 174.600 -0.055 0.000 1.037 235 S CA 1.806 59.991 58.200 -0.025 0.000 1.024 235 S CB -0.715 62.468 63.200 -0.029 0.000 0.861 235 S HN 0.991 nan 8.310 nan 0.000 0.456 236 D N 0.811 121.175 120.400 -0.060 0.000 2.104 236 D HA -0.153 4.491 4.640 0.005 0.000 0.194 236 D C 1.923 178.150 176.300 -0.121 0.000 0.994 236 D CA 1.449 55.386 54.000 -0.105 0.000 0.830 236 D CB -0.128 40.629 40.800 -0.072 0.000 0.959 236 D HN 0.468 nan 8.370 nan 0.000 0.452 237 E N -0.258 119.907 120.200 -0.057 0.000 2.077 237 E HA -0.134 4.219 4.350 0.005 0.000 0.193 237 E C 2.168 178.744 176.600 -0.041 0.000 0.989 237 E CA 0.951 57.318 56.400 -0.055 0.000 0.800 237 E CB -0.192 29.551 29.700 0.072 0.000 0.746 237 E HN 0.396 nan 8.360 nan 0.000 0.452 238 A N 1.779 124.594 122.820 -0.009 0.000 1.902 238 A HA -0.251 4.072 4.320 0.005 0.000 0.217 238 A C 2.075 179.642 177.584 -0.029 0.000 1.181 238 A CA 1.690 53.730 52.037 0.005 0.000 0.623 238 A CB -0.438 18.569 19.000 0.010 0.000 0.818 238 A HN 0.088 nan 8.150 nan 0.000 0.443 239 K N -0.322 120.018 120.400 -0.100 0.000 2.063 239 K HA -0.170 4.153 4.320 0.005 0.000 0.208 239 K C 2.149 178.634 176.600 -0.192 0.000 1.048 239 K CA 1.595 57.773 56.287 -0.181 0.000 0.928 239 K CB -0.185 32.112 32.500 -0.339 0.000 0.713 239 K HN 0.448 nan 8.250 nan 0.000 0.442 240 R N -0.283 120.100 120.500 -0.194 0.000 2.148 240 R HA 0.046 4.389 4.340 0.005 0.000 0.223 240 R C 2.339 178.729 176.300 0.150 0.000 1.088 240 R CA 1.221 57.324 56.100 0.006 0.000 0.985 240 R CB -0.037 30.224 30.300 -0.066 0.000 0.880 240 R HN 0.285 nan 8.270 nan 0.000 0.451 241 M N -0.796 118.827 119.600 0.038 0.000 2.248 241 M HA -0.104 4.380 4.480 0.005 0.000 0.265 241 M C 2.272 178.596 176.300 0.041 0.000 1.079 241 M CA 1.042 56.366 55.300 0.040 0.000 1.150 241 M CB -0.067 32.563 32.600 0.051 0.000 1.366 241 M HN 0.200 nan 8.290 nan 0.000 0.433 242 C N 0.672 120.010 119.300 0.063 0.000 2.425 242 C HA -0.086 4.378 4.460 0.005 0.000 0.277 242 C C 2.877 177.914 174.990 0.077 0.000 1.280 242 C CA 1.119 60.191 59.018 0.091 0.000 1.744 242 C CB -1.797 26.005 27.740 0.104 0.000 1.989 242 C HN 0.759 nan 8.230 nan 0.000 0.491 243 G N 0.315 109.189 108.800 0.123 0.000 2.446 243 G HA2 -0.225 3.739 3.960 0.005 0.000 0.217 243 G HA3 -0.225 3.739 3.960 0.005 0.000 0.217 243 G C 1.508 176.104 174.900 -0.507 0.000 1.168 243 G CA 1.041 46.190 45.100 0.082 0.000 0.771 243 G HN 0.467 nan 8.290 nan 0.000 0.551 244 L N 0.412 121.237 121.223 -0.664 0.000 2.056 244 L HA 0.160 4.504 4.340 0.005 0.000 0.207 244 L C 2.693 179.335 176.870 -0.380 0.000 1.078 244 L CA 1.248 55.598 54.840 -0.816 0.000 0.749 244 L CB -0.404 41.386 42.059 -0.448 0.000 0.901 244 L HN 0.212 nan 8.230 nan 0.000 0.433 245 L N -1.409 119.709 121.223 -0.175 0.000 2.083 245 L HA -0.231 4.112 4.340 0.005 0.000 0.209 245 L C 2.498 179.193 176.870 -0.292 0.000 1.083 245 L CA 1.111 55.917 54.840 -0.057 0.000 0.752 245 L CB -0.537 41.631 42.059 0.182 0.000 0.899 245 L HN 0.298 nan 8.230 nan 0.000 0.433 246 L N -0.958 120.113 121.223 -0.253 0.000 2.046 246 L HA -0.200 4.144 4.340 0.005 0.000 0.208 246 L C 2.523 179.108 176.870 -0.475 0.000 1.077 246 L CA 0.925 55.507 54.840 -0.429 0.000 0.747 246 L CB -0.393 41.586 42.059 -0.132 0.000 0.896 246 L HN 0.054 nan 8.230 nan 0.000 0.432 247 V N -0.029 119.669 119.914 -0.361 0.000 2.287 247 V HA -0.245 3.878 4.120 0.005 0.000 0.248 247 V C 2.612 178.566 176.094 -0.233 0.000 1.053 247 V CA 2.044 64.188 62.300 -0.260 0.000 1.027 247 V CB -1.436 30.257 31.823 -0.217 0.000 0.646 247 V HN 0.588 nan 8.190 nan 0.000 0.447 248 G N 0.091 108.740 108.800 -0.251 0.000 2.446 248 G HA2 -0.174 3.789 3.960 0.005 0.000 0.217 248 G HA3 -0.174 3.789 3.960 0.005 0.000 0.217 248 G C 1.611 176.355 174.900 -0.260 0.000 1.168 248 G CA 0.996 45.989 45.100 -0.178 0.000 0.771 248 G HN 0.603 nan 8.290 nan 0.000 0.551 249 G N 0.109 108.565 108.800 -0.573 0.000 2.422 249 G HA2 0.032 3.995 3.960 0.005 0.000 0.218 249 G HA3 0.032 3.995 3.960 0.005 0.000 0.218 249 G C 1.493 176.135 174.900 -0.430 0.000 1.140 249 G CA 0.622 45.280 45.100 -0.737 0.000 0.775 249 G HN 0.341 nan 8.290 nan 0.000 0.545 250 L N -0.537 120.451 121.223 -0.393 0.000 2.556 250 L HA 0.367 4.711 4.340 0.005 0.000 0.226 250 L C 0.733 177.532 176.870 -0.119 0.000 1.089 250 L CA 0.700 55.411 54.840 -0.214 0.000 0.864 250 L CB 0.670 42.602 42.059 -0.212 0.000 1.067 250 L HN 0.095 nan 8.230 nan 0.000 0.477 251 D N -2.304 118.035 120.400 -0.102 0.000 2.785 251 D HA 0.099 4.743 4.640 0.005 0.000 0.324 251 D C 1.123 177.431 176.300 0.013 0.000 1.523 251 D CA 0.837 54.819 54.000 -0.031 0.000 0.789 251 D CB 0.551 41.339 40.800 -0.019 0.000 1.171 251 D HN 0.218 nan 8.370 nan 0.000 0.447 252 T N -4.242 110.324 114.554 0.019 0.000 3.393 252 T HA 0.080 4.434 4.350 0.005 0.000 0.231 252 T C 1.807 176.587 174.700 0.133 0.000 0.983 252 T CA 0.455 62.595 62.100 0.066 0.000 1.272 252 T CB -0.503 68.395 68.868 0.050 0.000 1.214 252 T HN -0.149 nan 8.240 nan 0.000 0.368 253 V N 2.341 122.334 119.914 0.132 0.000 2.407 253 V HA -0.133 3.990 4.120 0.005 0.000 0.248 253 V C 2.938 179.171 176.094 0.233 0.000 1.055 253 V CA 1.522 63.956 62.300 0.223 0.000 1.049 253 V CB -0.863 31.070 31.823 0.184 0.000 0.662 253 V HN 0.419 nan 8.190 nan 0.000 0.455 254 V N 0.918 120.909 119.914 0.129 0.000 2.317 254 V HA -0.313 3.810 4.120 0.005 0.000 0.251 254 V C 2.264 178.417 176.094 0.100 0.000 1.065 254 V CA 2.436 64.790 62.300 0.090 0.000 1.049 254 V CB -0.755 31.081 31.823 0.021 0.000 0.651 254 V HN 0.642 nan 8.190 nan 0.000 0.450 255 N N -0.890 117.883 118.700 0.121 0.000 2.251 255 N HA -0.081 4.662 4.740 0.005 0.000 0.181 255 N C 1.780 177.412 175.510 0.203 0.000 1.019 255 N CA 1.269 54.378 53.050 0.097 0.000 0.862 255 N CB -0.332 38.242 38.487 0.145 0.000 0.992 255 N HN 0.509 nan 8.380 nan 0.000 0.429 256 F N 2.571 122.640 119.950 0.197 0.000 2.126 256 F HA -0.048 4.483 4.527 0.006 0.000 0.299 256 F C 2.110 178.032 175.800 0.204 0.000 1.096 256 F CA 0.982 59.133 58.000 0.251 0.000 1.255 256 F CB -0.341 38.740 39.000 0.135 0.000 0.997 256 F HN -0.093 nan 8.300 nan 0.000 0.479 257 L N -0.786 120.527 121.223 0.150 0.000 2.079 257 L HA -0.251 4.092 4.340 0.005 0.000 0.210 257 L C 2.502 179.373 176.870 0.000 0.000 1.081 257 L CA 1.489 56.395 54.840 0.111 0.000 0.752 257 L CB -0.938 41.352 42.059 0.385 0.000 0.896 257 L HN 0.086 nan 8.230 nan 0.000 0.433 258 S N -0.608 115.104 115.700 0.020 0.000 2.387 258 S HA -0.079 4.394 4.470 0.005 0.000 0.226 258 S C 1.759 176.131 174.600 -0.380 0.000 1.026 258 S CA 0.978 59.115 58.200 -0.106 0.000 0.972 258 S CB -0.267 62.861 63.200 -0.120 0.000 0.814 258 S HN 0.208 nan 8.310 nan 0.000 0.477 259 F N 2.260 121.985 119.950 -0.375 0.000 2.095 259 F HA -0.123 4.407 4.527 0.005 0.000 0.298 259 F C 2.789 178.091 175.800 -0.831 0.000 1.104 259 F CA 1.096 58.768 58.000 -0.547 0.000 1.232 259 F CB -0.919 37.804 39.000 -0.461 0.000 0.987 259 F HN 0.100 nan 8.300 nan 0.000 0.475 260 S N -0.483 114.829 115.700 -0.647 0.000 2.368 260 S HA -0.169 4.304 4.470 0.005 0.000 0.225 260 S C 2.092 176.465 174.600 -0.378 0.000 1.030 260 S CA 1.137 58.992 58.200 -0.575 0.000 0.999 260 S CB -0.222 62.666 63.200 -0.519 0.000 0.844 260 S HN 0.196 nan 8.310 nan 0.000 0.459 261 M N 1.121 120.433 119.600 -0.480 0.000 2.254 261 M HA 0.018 4.501 4.480 0.005 0.000 0.265 261 M C 2.190 178.263 176.300 -0.379 0.000 1.066 261 M CA 1.048 55.994 55.300 -0.590 0.000 1.123 261 M CB -1.137 30.666 32.600 -1.328 0.000 1.388 261 M HN 0.431 nan 8.290 nan 0.000 0.425 262 E N 0.033 120.028 120.200 -0.341 0.000 2.058 262 E HA -0.247 4.106 4.350 0.005 0.000 0.194 262 E C 1.975 178.481 176.600 -0.157 0.000 0.997 262 E CA 1.348 57.630 56.400 -0.195 0.000 0.801 262 E CB -0.217 29.404 29.700 -0.131 0.000 0.746 262 E HN 0.339 nan 8.360 nan 0.000 0.450 263 F N 1.378 121.113 119.950 -0.359 0.000 2.095 263 F HA -0.175 4.357 4.527 0.007 0.000 0.298 263 F C 1.953 177.641 175.800 -0.187 0.000 1.104 263 F CA 1.505 59.340 58.000 -0.276 0.000 1.232 263 F CB -0.299 38.456 39.000 -0.409 0.000 0.987 263 F HN 0.015 nan 8.300 nan 0.000 0.475 264 L N -0.122 120.924 121.223 -0.295 0.000 2.141 264 L HA -0.129 4.214 4.340 0.005 0.000 0.209 264 L C 2.731 179.284 176.870 -0.527 0.000 1.094 264 L CA 0.937 55.562 54.840 -0.359 0.000 0.763 264 L CB -1.108 40.928 42.059 -0.038 0.000 0.908 264 L HN 0.261 nan 8.230 nan 0.000 0.437 265 A N 0.077 122.677 122.820 -0.367 0.000 2.070 265 A HA -0.182 4.141 4.320 0.005 0.000 0.220 265 A C 2.072 179.445 177.584 -0.353 0.000 1.159 265 A CA 1.454 53.255 52.037 -0.394 0.000 0.656 265 A CB -0.233 18.756 19.000 -0.018 0.000 0.800 265 A HN 0.380 nan 8.150 nan 0.000 0.453 266 K N -0.462 119.725 120.400 -0.356 0.000 2.372 266 K HA 0.207 4.530 4.320 0.005 0.000 0.200 266 K C -0.370 176.023 176.600 -0.346 0.000 1.022 266 K CA 0.165 56.282 56.287 -0.283 0.000 1.125 266 K CB 0.586 32.965 32.500 -0.200 0.000 0.855 266 K HN 0.230 nan 8.250 nan 0.000 0.524 267 S N 2.062 117.481 115.700 -0.468 0.000 2.235 267 S HA 0.160 4.634 4.470 0.005 0.000 0.152 267 S C -2.095 172.365 174.600 -0.233 0.000 1.649 267 S CA -0.895 57.061 58.200 -0.407 0.000 1.277 267 S CB 1.077 63.746 63.200 -0.884 0.000 1.299 267 S HN 0.059 nan 8.310 nan 0.000 0.388 268 P HA -0.124 nan 4.420 nan 0.000 0.218 268 P C 1.038 178.297 177.300 -0.067 0.000 1.149 268 P CA 1.111 64.124 63.100 -0.145 0.000 0.817 268 P CB 0.330 31.957 31.700 -0.122 0.000 0.785 269 E N -0.858 119.314 120.200 -0.047 0.000 2.106 269 E HA -0.195 4.158 4.350 0.005 0.000 0.192 269 E C 2.070 178.628 176.600 -0.069 0.000 0.984 269 E CA 1.004 57.367 56.400 -0.062 0.000 0.806 269 E CB -0.558 29.085 29.700 -0.095 0.000 0.750 269 E HN 0.470 nan 8.360 nan 0.000 0.458 270 H N 0.396 119.448 119.070 -0.030 0.000 2.357 270 H HA 0.007 4.566 4.556 0.005 0.000 0.301 270 H C 2.187 177.637 175.328 0.203 0.000 1.082 270 H CA 1.296 57.393 56.048 0.082 0.000 1.342 270 H CB 0.086 29.879 29.762 0.052 0.000 1.389 270 H HN -0.003 nan 8.280 nan 0.000 0.511 271 R N 0.376 120.980 120.500 0.175 0.000 2.080 271 R HA -0.212 4.131 4.340 0.005 0.000 0.236 271 R C 2.341 178.705 176.300 0.107 0.000 1.137 271 R CA 1.665 57.834 56.100 0.114 0.000 0.943 271 R CB -0.345 29.937 30.300 -0.031 0.000 0.846 271 R HN 0.475 nan 8.270 nan 0.000 0.431 272 Q N 1.115 120.951 119.800 0.060 0.000 2.135 272 Q HA -0.251 4.092 4.340 0.005 0.000 0.204 272 Q C 1.987 178.028 176.000 0.069 0.000 0.981 272 Q CA 1.899 57.730 55.803 0.045 0.000 0.856 272 Q CB -0.017 28.729 28.738 0.014 0.000 0.902 272 Q HN 0.418 nan 8.270 nan 0.000 0.425 273 E N -0.036 120.225 120.200 0.101 0.000 2.085 273 E HA -0.193 4.160 4.350 0.005 0.000 0.194 273 E C 2.006 178.688 176.600 0.136 0.000 0.994 273 E CA 1.254 57.732 56.400 0.130 0.000 0.801 273 E CB -0.083 29.736 29.700 0.198 0.000 0.743 273 E HN 0.463 nan 8.360 nan 0.000 0.453 274 L N 0.137 121.451 121.223 0.151 0.000 2.270 274 L HA -0.005 4.338 4.340 0.005 0.000 0.210 274 L C 2.389 179.298 176.870 0.064 0.000 1.104 274 L CA 0.232 55.123 54.840 0.086 0.000 0.804 274 L CB -0.164 41.936 42.059 0.068 0.000 0.937 274 L HN 0.201 nan 8.230 nan 0.000 0.450 275 I N -0.113 120.500 120.570 0.072 0.000 2.202 275 I HA -0.283 3.891 4.170 0.005 0.000 0.242 275 I C 2.527 178.669 176.117 0.041 0.000 1.091 275 I CA 1.438 62.770 61.300 0.052 0.000 1.368 275 I CB -0.135 37.895 38.000 0.050 0.000 1.058 275 I HN 0.284 nan 8.210 nan 0.000 0.410 276 Q N 0.372 120.197 119.800 0.043 0.000 2.245 276 Q HA 0.026 4.369 4.340 0.005 0.000 0.201 276 Q C 0.427 176.448 176.000 0.035 0.000 0.955 276 Q CA 0.807 56.631 55.803 0.035 0.000 0.870 276 Q CB 0.194 28.952 28.738 0.034 0.000 0.945 276 Q HN 0.393 nan 8.270 nan 0.000 0.461 277 R N 0.398 120.923 120.500 0.042 0.000 2.585 277 R HA 0.197 4.540 4.340 0.005 0.000 0.278 277 R C -2.354 173.965 176.300 0.031 0.000 1.663 277 R CA -1.411 54.712 56.100 0.038 0.000 1.592 277 R CB 1.036 31.363 30.300 0.045 0.000 1.200 277 R HN 0.011 nan 8.270 nan 0.000 0.611 278 P HA -0.208 nan 4.420 nan 0.000 0.222 278 P C 1.232 178.540 177.300 0.014 0.000 1.147 278 P CA 1.026 64.138 63.100 0.019 0.000 0.790 278 P CB 0.268 31.981 31.700 0.021 0.000 0.780 279 E N 0.754 120.965 120.200 0.018 0.000 2.401 279 E HA -0.188 4.165 4.350 0.005 0.000 0.199 279 E C 1.486 178.093 176.600 0.012 0.000 1.023 279 E CA 0.988 57.398 56.400 0.017 0.000 0.859 279 E CB -0.589 29.123 29.700 0.021 0.000 0.780 279 E HN 0.305 nan 8.360 nan 0.000 0.523 280 R N 0.159 120.662 120.500 0.005 0.000 2.275 280 R HA 0.208 4.551 4.340 0.005 0.000 0.199 280 R C 2.418 178.675 176.300 -0.072 0.000 0.989 280 R CA 0.381 56.475 56.100 -0.011 0.000 1.016 280 R CB -0.157 30.150 30.300 0.012 0.000 0.918 280 R HN 0.216 nan 8.270 nan 0.000 0.473 281 I N 1.458 121.991 120.570 -0.061 0.000 2.163 281 I HA -0.214 3.959 4.170 0.005 0.000 0.243 281 I C -0.807 175.270 176.117 -0.068 0.000 1.085 281 I CA 1.415 62.662 61.300 -0.090 0.000 1.347 281 I CB -1.031 36.950 38.000 -0.032 0.000 1.044 281 I HN 0.040 nan 8.210 nan 0.000 0.408 282 P HA -0.203 nan 4.420 nan 0.000 0.216 282 P C 1.475 178.778 177.300 0.004 0.000 1.153 282 P CA 1.930 65.037 63.100 0.011 0.000 0.858 282 P CB -0.032 31.684 31.700 0.027 0.000 0.789 283 A N -0.138 122.676 122.820 -0.010 0.000 1.898 283 A HA -0.091 4.232 4.320 0.005 0.000 0.216 283 A C 2.328 179.894 177.584 -0.030 0.000 1.181 283 A CA 2.039 54.082 52.037 0.009 0.000 0.620 283 A CB -1.597 17.422 19.000 0.031 0.000 0.819 283 A HN 0.189 nan 8.150 nan 0.000 0.442 284 A N -0.923 121.766 122.820 -0.218 0.000 1.902 284 A HA -0.223 4.101 4.320 0.005 0.000 0.217 284 A C 2.397 179.874 177.584 -0.179 0.000 1.181 284 A CA 1.711 53.409 52.037 -0.564 0.000 0.623 284 A CB -1.513 16.714 19.000 -1.289 0.000 0.818 284 A HN 0.892 nan 8.150 nan 0.000 0.443 285 C N -0.533 118.727 119.300 -0.068 0.000 2.398 285 C HA -0.176 4.287 4.460 0.005 0.000 0.276 285 C C 2.593 177.641 174.990 0.097 0.000 1.222 285 C CA 1.984 61.046 59.018 0.074 0.000 1.746 285 C CB -1.100 26.692 27.740 0.086 0.000 2.039 285 C HN 0.694 nan 8.230 nan 0.000 0.470 286 E N 0.467 120.712 120.200 0.076 0.000 2.106 286 E HA -0.168 4.185 4.350 0.005 0.000 0.192 286 E C 2.043 178.686 176.600 0.071 0.000 0.984 286 E CA 1.689 58.143 56.400 0.089 0.000 0.806 286 E CB -0.337 29.440 29.700 0.128 0.000 0.750 286 E HN 0.783 nan 8.360 nan 0.000 0.458 287 E N -0.275 119.993 120.200 0.115 0.000 2.152 287 E HA -0.055 4.298 4.350 0.005 0.000 0.192 287 E C 1.769 178.423 176.600 0.090 0.000 0.983 287 E CA 0.804 57.279 56.400 0.125 0.000 0.818 287 E CB -0.175 29.681 29.700 0.260 0.000 0.758 287 E HN 0.339 nan 8.360 nan 0.000 0.467 288 L N -0.130 121.213 121.223 0.199 0.000 2.156 288 L HA -0.041 4.302 4.340 0.005 0.000 0.208 288 L C 2.350 179.455 176.870 0.393 0.000 1.095 288 L CA 0.562 55.596 54.840 0.323 0.000 0.770 288 L CB -0.299 42.011 42.059 0.419 0.000 0.914 288 L HN 0.188 nan 8.230 nan 0.000 0.439 289 L N -0.417 120.906 121.223 0.167 0.000 2.131 289 L HA -0.209 4.134 4.340 0.005 0.000 0.210 289 L C 2.854 179.482 176.870 -0.404 0.000 1.092 289 L CA 1.142 55.810 54.840 -0.286 0.000 0.759 289 L CB -0.433 41.272 42.059 -0.590 0.000 0.903 289 L HN 0.264 nan 8.230 nan 0.000 0.435 290 R N 0.310 120.615 120.500 -0.325 0.000 2.057 290 R HA -0.190 4.153 4.340 0.005 0.000 0.229 290 R C 2.470 178.595 176.300 -0.292 0.000 1.136 290 R CA 1.512 57.441 56.100 -0.284 0.000 0.952 290 R CB -0.091 30.146 30.300 -0.104 0.000 0.848 290 R HN 0.078 nan 8.270 nan 0.000 0.430 291 R N -0.243 120.038 120.500 -0.365 0.000 2.115 291 R HA -0.054 4.289 4.340 0.005 0.000 0.226 291 R C 0.637 176.386 176.300 -0.920 0.000 1.100 291 R CA 1.464 57.154 56.100 -0.683 0.000 0.980 291 R CB -0.111 29.620 30.300 -0.948 0.000 0.875 291 R HN 0.235 nan 8.270 nan 0.000 0.445 292 F N 0.134 119.994 119.950 -0.149 0.000 2.772 292 F HA 0.431 4.962 4.527 0.006 0.000 0.302 292 F C 0.434 176.119 175.800 -0.193 0.000 1.136 292 F CA -0.555 57.318 58.000 -0.212 0.000 1.322 292 F CB -0.111 38.773 39.000 -0.194 0.000 0.967 292 F HN -0.160 nan 8.300 nan 0.000 0.513 293 S N 1.781 117.376 115.700 -0.174 0.000 2.571 293 S HA 0.104 4.577 4.470 0.005 0.000 0.298 293 S C 0.938 175.327 174.600 -0.351 0.000 1.280 293 S CA 0.347 58.374 58.200 -0.290 0.000 1.052 293 S CB 0.301 63.303 63.200 -0.331 0.000 0.799 293 S HN 0.561 nan 8.310 nan 0.000 0.501 294 L N 2.353 123.380 121.223 -0.328 0.000 3.689 294 L HA 0.558 4.901 4.340 0.005 0.000 0.344 294 L C -0.825 175.868 176.870 -0.294 0.000 1.221 294 L CA -0.540 54.104 54.840 -0.328 0.000 1.171 294 L CB 0.242 42.209 42.059 -0.154 0.000 1.540 294 L HN 0.341 nan 8.230 nan 0.000 0.631 295 V N 1.927 121.657 119.914 -0.306 0.000 2.532 295 V HA 0.848 4.971 4.120 0.005 0.000 0.295 295 V C 0.242 176.133 176.094 -0.337 0.000 1.041 295 V CA 0.045 62.189 62.300 -0.261 0.000 0.926 295 V CB 1.499 33.216 31.823 -0.176 0.000 0.992 295 V HN 0.340 nan 8.190 nan 0.000 0.457 296 A N 3.449 126.080 122.820 -0.314 0.000 2.679 296 A HA 0.692 5.016 4.320 0.005 0.000 0.288 296 A C -0.709 176.765 177.584 -0.184 0.000 1.160 296 A CA -0.630 51.244 52.037 -0.271 0.000 0.763 296 A CB 0.638 19.362 19.000 -0.461 0.000 1.270 296 A HN 0.853 nan 8.150 nan 0.000 0.417 297 D N 1.446 121.787 120.400 -0.097 0.000 2.658 297 D HA 0.864 5.507 4.640 0.005 0.000 0.243 297 D C 0.546 176.862 176.300 0.025 0.000 1.159 297 D CA 0.071 54.012 54.000 -0.098 0.000 1.084 297 D CB 0.967 41.712 40.800 -0.092 0.000 1.227 297 D HN 0.847 nan 8.370 nan 0.000 0.636 298 G N -1.863 106.960 108.800 0.038 0.000 2.677 298 G HA2 0.556 4.520 3.960 0.005 0.000 0.283 298 G HA3 0.556 4.520 3.960 0.005 0.000 0.283 298 G C -1.165 173.753 174.900 0.030 0.000 1.221 298 G CA -0.722 44.391 45.100 0.022 0.000 0.851 298 G HN 0.445 nan 8.290 nan 0.000 0.504 299 R N -1.186 119.327 120.500 0.022 0.000 2.781 299 R HA 0.628 4.972 4.340 0.005 0.000 0.269 299 R C -1.497 174.883 176.300 0.134 0.000 1.025 299 R CA -0.720 55.428 56.100 0.080 0.000 0.914 299 R CB 1.701 32.068 30.300 0.112 0.000 1.236 299 R HN 0.592 nan 8.270 nan 0.000 0.465 300 I N 1.532 122.189 120.570 0.145 0.000 2.509 300 I HA 0.282 4.456 4.170 0.005 0.000 0.293 300 I C -0.605 175.592 176.117 0.132 0.000 1.020 300 I CA -1.056 60.332 61.300 0.147 0.000 1.088 300 I CB 1.329 39.389 38.000 0.100 0.000 1.267 300 I HN 0.231 nan 8.210 nan 0.000 0.430 301 L N 6.453 127.755 121.223 0.132 0.000 2.410 301 L HA 0.110 4.454 4.340 0.005 0.000 0.273 301 L C 1.568 178.444 176.870 0.011 0.000 1.144 301 L CA 0.480 55.335 54.840 0.026 0.000 0.863 301 L CB 0.999 43.100 42.059 0.071 0.000 1.140 301 L HN 0.788 nan 8.230 nan 0.000 0.463 302 T N -1.564 112.962 114.554 -0.046 0.000 3.067 302 T HA 0.062 4.415 4.350 0.005 0.000 0.257 302 T C 0.711 175.399 174.700 -0.021 0.000 1.105 302 T CA 0.432 62.514 62.100 -0.030 0.000 1.104 302 T CB 0.151 68.980 68.868 -0.065 0.000 0.925 302 T HN 0.620 nan 8.240 nan 0.000 0.498 303 S N -0.160 115.532 115.700 -0.012 0.000 2.588 303 S HA 0.472 4.945 4.470 0.005 0.000 0.269 303 S C -1.987 172.634 174.600 0.034 0.000 1.157 303 S CA -1.145 57.064 58.200 0.015 0.000 0.824 303 S CB 1.157 64.370 63.200 0.021 0.000 1.126 303 S HN 0.050 nan 8.310 nan 0.000 0.464 304 D N 1.158 121.580 120.400 0.037 0.000 2.488 304 D HA 0.405 5.049 4.640 0.005 0.000 0.238 304 D C -0.879 175.482 176.300 0.101 0.000 1.138 304 D CA 1.139 55.166 54.000 0.045 0.000 0.873 304 D CB 0.003 40.817 40.800 0.023 0.000 1.183 304 D HN 0.529 nan 8.370 nan 0.000 0.458 305 Y N 0.800 121.030 120.300 -0.117 0.000 2.390 305 Y HA 0.151 4.705 4.550 0.005 0.000 0.324 305 Y C -1.145 174.678 175.900 -0.128 0.000 1.151 305 Y CA -0.813 57.161 58.100 -0.210 0.000 1.053 305 Y CB 1.238 39.428 38.460 -0.451 0.000 1.277 305 Y HN 0.225 nan 8.280 nan 0.000 0.432 306 E N 5.613 125.572 120.200 -0.402 0.000 2.167 306 E HA 0.261 4.614 4.350 0.005 0.000 0.284 306 E C -1.822 174.370 176.600 -0.679 0.000 1.016 306 E CA -0.333 55.827 56.400 -0.401 0.000 0.817 306 E CB 0.921 30.496 29.700 -0.207 0.000 1.080 306 E HN 0.499 nan 8.360 nan 0.000 0.397 307 F N 4.419 123.995 119.950 -0.623 0.000 2.539 307 F HA 0.206 4.736 4.527 0.005 0.000 0.328 307 F C 0.098 175.806 175.800 -0.153 0.000 1.148 307 F CA -0.625 57.096 58.000 -0.466 0.000 0.940 307 F CB 0.462 39.285 39.000 -0.296 0.000 1.194 307 F HN 0.605 nan 8.300 nan 0.000 0.438 308 H N 3.898 122.630 119.070 -0.563 0.000 2.690 308 H HA -0.201 4.358 4.556 0.006 0.000 0.309 308 H C 1.339 176.506 175.328 -0.269 0.000 1.138 308 H CA 1.265 57.038 56.048 -0.458 0.000 1.142 308 H CB -1.065 28.331 29.762 -0.612 0.000 1.410 308 H HN 1.217 nan 8.280 nan 0.000 0.409 309 G N -1.156 107.551 108.800 -0.155 0.000 2.132 309 G HA2 -0.258 3.705 3.960 0.005 0.000 0.234 309 G HA3 -0.258 3.705 3.960 0.005 0.000 0.234 309 G C 0.079 174.939 174.900 -0.065 0.000 0.989 309 G CA 0.170 45.214 45.100 -0.093 0.000 0.676 309 G HN 0.458 nan 8.290 nan 0.000 0.522 310 V N 0.821 120.669 119.914 -0.109 0.000 2.540 310 V HA 0.514 4.637 4.120 0.005 0.000 0.302 310 V C 0.044 176.054 176.094 -0.141 0.000 1.035 310 V CA -1.109 61.116 62.300 -0.125 0.000 0.873 310 V CB 1.926 33.592 31.823 -0.262 0.000 0.992 310 V HN 0.241 nan 8.190 nan 0.000 0.428 311 Q N 4.459 124.236 119.800 -0.038 0.000 2.344 311 Q HA 0.432 4.776 4.340 0.005 0.000 0.253 311 Q C -0.778 175.274 176.000 0.087 0.000 1.050 311 Q CA 0.064 55.874 55.803 0.012 0.000 0.912 311 Q CB 1.039 29.825 28.738 0.079 0.000 1.258 311 Q HN 0.597 nan 8.270 nan 0.000 0.443 312 L N 2.231 123.442 121.223 -0.021 0.000 2.334 312 L HA 0.459 4.803 4.340 0.005 0.000 0.277 312 L C 0.546 177.489 176.870 0.121 0.000 1.075 312 L CA -0.452 54.439 54.840 0.084 0.000 0.804 312 L CB 0.956 42.968 42.059 -0.077 0.000 1.174 312 L HN 0.226 nan 8.230 nan 0.000 0.438 313 K N 2.884 123.383 120.400 0.164 0.000 2.138 313 K HA 0.242 4.565 4.320 0.005 0.000 0.263 313 K C -0.332 176.303 176.600 0.059 0.000 0.965 313 K CA -0.835 55.430 56.287 -0.037 0.000 0.868 313 K CB 1.460 33.702 32.500 -0.430 0.000 1.083 313 K HN 0.454 nan 8.250 nan 0.000 0.443 314 K N 1.612 122.027 120.400 0.024 0.000 2.543 314 K HA -0.156 4.167 4.320 0.005 0.000 0.279 314 K C 0.621 177.263 176.600 0.070 0.000 1.001 314 K CA 1.765 58.076 56.287 0.041 0.000 1.088 314 K CB -0.121 32.391 32.500 0.021 0.000 0.863 314 K HN 0.882 nan 8.250 nan 0.000 0.488 315 G N 3.071 111.928 108.800 0.094 0.000 2.225 315 G HA2 -0.236 3.727 3.960 0.005 0.000 0.254 315 G HA3 -0.236 3.727 3.960 0.005 0.000 0.254 315 G C -0.277 174.737 174.900 0.188 0.000 0.988 315 G CA 0.266 45.437 45.100 0.118 0.000 0.625 315 G HN 0.740 nan 8.290 nan 0.000 0.527 316 D N 1.562 122.122 120.400 0.268 0.000 2.443 316 D HA 0.395 5.038 4.640 0.005 0.000 0.239 316 D C 0.912 177.440 176.300 0.380 0.000 1.136 316 D CA 0.519 54.780 54.000 0.435 0.000 0.879 316 D CB 0.507 41.742 40.800 0.724 0.000 1.195 316 D HN 0.525 nan 8.370 nan 0.000 0.443 317 Q N 0.898 120.904 119.800 0.343 0.000 2.235 317 Q HA 0.570 4.913 4.340 0.005 0.000 0.250 317 Q C -0.328 175.882 176.000 0.350 0.000 0.909 317 Q CA -0.547 55.410 55.803 0.257 0.000 0.910 317 Q CB 2.301 31.116 28.738 0.127 0.000 1.223 317 Q HN 0.457 nan 8.270 nan 0.000 0.432 318 I N 2.884 123.620 120.570 0.277 0.000 2.468 318 I HA 0.217 4.391 4.170 0.005 0.000 0.285 318 I C -1.481 174.694 176.117 0.097 0.000 1.039 318 I CA -1.072 60.395 61.300 0.280 0.000 1.074 318 I CB 1.076 39.245 38.000 0.281 0.000 1.228 318 I HN 0.494 nan 8.210 nan 0.000 0.436 319 L N 8.408 129.695 121.223 0.106 0.000 2.360 319 L HA 0.363 4.706 4.340 0.005 0.000 0.276 319 L C -1.063 175.820 176.870 0.021 0.000 1.121 319 L CA 0.494 55.353 54.840 0.032 0.000 0.845 319 L CB 0.615 42.716 42.059 0.071 0.000 1.143 319 L HN 0.565 nan 8.230 nan 0.000 0.452 320 L N 7.629 128.839 121.223 -0.023 0.000 2.495 320 L HA 0.381 4.724 4.340 0.005 0.000 0.248 320 L C -2.255 174.668 176.870 0.089 0.000 1.229 320 L CA -1.617 53.174 54.840 -0.082 0.000 0.942 320 L CB 0.988 42.756 42.059 -0.486 0.000 1.242 320 L HN 0.502 nan 8.230 nan 0.000 0.484 321 P HA 0.122 nan 4.420 nan 0.000 0.269 321 P C 0.214 177.487 177.300 -0.044 0.000 1.252 321 P CA -0.116 62.975 63.100 -0.016 0.000 0.780 321 P CB 1.057 32.762 31.700 0.008 0.000 0.829 322 Q N 3.071 122.835 119.800 -0.060 0.000 2.135 322 Q HA -0.215 4.128 4.340 0.005 0.000 0.204 322 Q C 1.905 177.808 176.000 -0.162 0.000 0.981 322 Q CA 2.081 57.832 55.803 -0.087 0.000 0.856 322 Q CB -0.792 27.860 28.738 -0.142 0.000 0.902 322 Q HN 0.599 nan 8.270 nan 0.000 0.425 323 M N -1.761 117.680 119.600 -0.266 0.000 2.213 323 M HA -0.112 4.371 4.480 0.005 0.000 0.263 323 M C 1.275 177.443 176.300 -0.220 0.000 1.062 323 M CA 1.404 56.518 55.300 -0.309 0.000 1.105 323 M CB -0.258 32.053 32.600 -0.482 0.000 1.385 323 M HN 0.091 nan 8.290 nan 0.000 0.417 324 L N 0.887 122.011 121.223 -0.166 0.000 2.217 324 L HA 0.011 4.354 4.340 0.005 0.000 0.211 324 L C 2.539 179.354 176.870 -0.092 0.000 1.107 324 L CA 1.354 56.132 54.840 -0.105 0.000 0.783 324 L CB -0.942 41.081 42.059 -0.060 0.000 0.919 324 L HN 0.395 nan 8.230 nan 0.000 0.442 325 S N -0.421 115.228 115.700 -0.083 0.000 2.359 325 S HA -0.160 4.313 4.470 0.005 0.000 0.224 325 S C 1.889 176.450 174.600 -0.065 0.000 1.035 325 S CA 1.385 59.542 58.200 -0.072 0.000 1.018 325 S CB -0.733 62.427 63.200 -0.065 0.000 0.876 325 S HN 0.577 nan 8.310 nan 0.000 0.448 326 G N 0.538 109.302 108.800 -0.060 0.000 2.650 326 G HA2 0.090 4.053 3.960 0.005 0.000 0.214 326 G HA3 0.090 4.053 3.960 0.005 0.000 0.214 326 G C 1.112 175.961 174.900 -0.085 0.000 1.136 326 G CA 0.051 45.123 45.100 -0.047 0.000 0.789 326 G HN 0.430 nan 8.290 nan 0.000 0.536 327 L N 0.201 121.362 121.223 -0.104 0.000 2.509 327 L HA 0.150 4.493 4.340 0.005 0.000 0.222 327 L C 0.591 177.414 176.870 -0.079 0.000 1.123 327 L CA -0.182 54.594 54.840 -0.106 0.000 0.856 327 L CB 0.046 42.036 42.059 -0.114 0.000 0.985 327 L HN 0.045 nan 8.230 nan 0.000 0.456 328 D N 1.286 121.643 120.400 -0.073 0.000 2.358 328 D HA -0.076 4.567 4.640 0.005 0.000 0.258 328 D C 1.095 177.361 176.300 -0.055 0.000 1.223 328 D CA 0.333 54.294 54.000 -0.066 0.000 0.886 328 D CB 1.268 42.026 40.800 -0.070 0.000 1.120 328 D HN 0.115 nan 8.370 nan 0.000 0.482 329 E N 3.054 123.225 120.200 -0.049 0.000 2.219 329 E HA -0.232 4.121 4.350 0.005 0.000 0.198 329 E C 1.436 178.015 176.600 -0.036 0.000 0.998 329 E CA 1.055 57.432 56.400 -0.039 0.000 0.818 329 E CB 0.284 29.963 29.700 -0.035 0.000 0.741 329 E HN 0.444 nan 8.360 nan 0.000 0.477 330 R N -0.240 120.235 120.500 -0.042 0.000 2.235 330 R HA -0.038 4.305 4.340 0.005 0.000 0.213 330 R C 1.820 178.098 176.300 -0.036 0.000 1.059 330 R CA 1.019 57.095 56.100 -0.039 0.000 0.997 330 R CB 0.093 30.366 30.300 -0.046 0.000 0.884 330 R HN 0.240 nan 8.270 nan 0.000 0.462 331 E N -0.265 119.910 120.200 -0.040 0.000 2.201 331 E HA 0.097 4.451 4.350 0.005 0.000 0.193 331 E C -0.129 176.454 176.600 -0.028 0.000 0.957 331 E CA 0.311 56.689 56.400 -0.037 0.000 0.858 331 E CB 0.500 30.172 29.700 -0.046 0.000 0.816 331 E HN 0.207 nan 8.360 nan 0.000 0.475 332 N N 0.581 119.263 118.700 -0.029 0.000 2.480 332 N HA 0.279 5.023 4.740 0.005 0.000 0.289 332 N C -1.089 174.411 175.510 -0.017 0.000 1.073 332 N CA -0.184 52.853 53.050 -0.020 0.000 0.885 332 N CB 2.053 40.525 38.487 -0.026 0.000 1.421 332 N HN -0.022 nan 8.380 nan 0.000 0.503 333 A N 0.692 123.508 122.820 -0.006 0.000 2.531 333 A HA 0.137 4.461 4.320 0.005 0.000 0.236 333 A C 0.804 178.393 177.584 0.009 0.000 1.062 333 A CA 0.056 52.093 52.037 -0.001 0.000 0.760 333 A CB -0.337 18.666 19.000 0.004 0.000 0.995 333 A HN 0.971 nan 8.150 nan 0.000 0.501 334 C N 2.368 121.671 119.300 0.005 0.000 3.349 334 C HA -0.099 4.364 4.460 0.005 0.000 0.275 334 C C -0.492 174.511 174.990 0.022 0.000 1.322 334 C CA 0.030 59.057 59.018 0.016 0.000 2.261 334 C CB -2.263 25.495 27.740 0.029 0.000 1.446 334 C HN 0.855 nan 8.230 nan 0.000 0.533 335 P HA -0.138 nan 4.420 nan 0.000 0.223 335 P C 1.390 178.639 177.300 -0.085 0.000 1.151 335 P CA 1.408 64.477 63.100 -0.052 0.000 0.787 335 P CB 0.033 31.696 31.700 -0.063 0.000 0.788 336 M N -1.530 118.039 119.600 -0.052 0.000 2.595 336 M HA 0.040 4.523 4.480 0.005 0.000 0.248 336 M C 0.755 177.028 176.300 -0.045 0.000 1.119 336 M CA 0.284 55.537 55.300 -0.077 0.000 1.079 336 M CB -1.798 30.781 32.600 -0.034 0.000 1.472 336 M HN 0.027 nan 8.290 nan 0.000 0.501 337 H N 0.689 119.697 119.070 -0.103 0.000 2.646 337 H HA 0.341 4.900 4.556 0.005 0.000 0.325 337 H C -0.936 174.310 175.328 -0.138 0.000 1.075 337 H CA -0.356 55.644 56.048 -0.080 0.000 1.421 337 H CB 0.771 30.513 29.762 -0.033 0.000 1.461 337 H HN -0.176 nan 8.280 nan 0.000 0.525 338 V N 6.089 125.621 119.914 -0.636 0.000 2.389 338 V HA 0.106 4.230 4.120 0.005 0.000 0.264 338 V C 0.006 175.641 176.094 -0.766 0.000 1.049 338 V CA -0.268 61.633 62.300 -0.664 0.000 0.932 338 V CB 0.611 31.922 31.823 -0.855 0.000 1.011 338 V HN 0.794 nan 8.190 nan 0.000 0.475 339 D N 4.376 124.494 120.400 -0.470 0.000 2.440 339 D HA 0.342 4.985 4.640 0.005 0.000 0.252 339 D C 0.493 176.793 176.300 0.001 0.000 1.180 339 D CA -0.596 53.249 54.000 -0.258 0.000 0.894 339 D CB 0.984 41.736 40.800 -0.082 0.000 1.111 339 D HN 0.223 nan 8.370 nan 0.000 0.544 340 F N 1.379 121.364 119.950 0.057 0.000 2.408 340 F HA -0.027 4.503 4.527 0.004 0.000 0.300 340 F C 2.244 178.073 175.800 0.048 0.000 1.090 340 F CA 0.423 58.463 58.000 0.066 0.000 1.427 340 F CB -0.498 38.563 39.000 0.102 0.000 1.070 340 F HN 0.295 nan 8.300 nan 0.000 0.549 341 S N -1.011 114.806 115.700 0.195 0.000 2.556 341 S HA 0.060 4.533 4.470 0.005 0.000 0.216 341 S C 0.893 175.549 174.600 0.094 0.000 0.970 341 S CA -0.491 57.785 58.200 0.127 0.000 0.912 341 S CB -0.257 63.001 63.200 0.095 0.000 0.790 341 S HN 0.167 nan 8.310 nan 0.000 0.504 342 R N 1.686 122.241 120.500 0.092 0.000 2.485 342 R HA -0.069 4.275 4.340 0.005 0.000 0.304 342 R C 1.100 177.436 176.300 0.061 0.000 0.934 342 R CA 0.415 56.555 56.100 0.066 0.000 1.102 342 R CB 0.218 30.550 30.300 0.055 0.000 0.906 342 R HN 0.232 nan 8.270 nan 0.000 0.407 343 Q N 2.596 122.424 119.800 0.047 0.000 2.096 343 Q HA -0.052 4.291 4.340 0.005 0.000 0.197 343 Q C -0.209 175.811 176.000 0.033 0.000 0.964 343 Q CA 1.535 57.362 55.803 0.040 0.000 0.838 343 Q CB 0.396 29.153 28.738 0.032 0.000 0.906 343 Q HN 0.319 nan 8.270 nan 0.000 0.444 344 K N -0.129 120.287 120.400 0.027 0.000 2.527 344 K HA 0.307 4.630 4.320 0.005 0.000 0.240 344 K C -1.611 175.000 176.600 0.018 0.000 0.989 344 K CA -0.187 56.111 56.287 0.017 0.000 0.985 344 K CB 1.930 34.434 32.500 0.007 0.000 1.221 344 K HN -0.173 nan 8.250 nan 0.000 0.458 345 V N 2.190 122.122 119.914 0.030 0.000 2.338 345 V HA 0.142 4.265 4.120 0.005 0.000 0.255 345 V C 0.167 176.270 176.094 0.015 0.000 1.082 345 V CA -0.426 61.903 62.300 0.049 0.000 0.951 345 V CB 0.670 32.553 31.823 0.100 0.000 1.102 345 V HN 0.640 nan 8.190 nan 0.000 0.489 346 S N 5.117 120.815 115.700 -0.004 0.000 2.475 346 S HA 0.669 5.142 4.470 0.005 0.000 0.281 346 S C -0.488 174.107 174.600 -0.009 0.000 1.198 346 S CA -0.422 57.745 58.200 -0.057 0.000 1.063 346 S CB 0.162 63.335 63.200 -0.045 0.000 0.972 346 S HN 1.084 nan 8.310 nan 0.000 0.486 347 H N 0.097 119.138 119.070 -0.050 0.000 2.967 347 H HA 0.542 5.101 4.556 0.006 0.000 0.318 347 H C -0.494 174.796 175.328 -0.063 0.000 1.375 347 H CA -0.410 55.590 56.048 -0.081 0.000 1.132 347 H CB 0.777 30.473 29.762 -0.111 0.000 1.848 347 H HN 0.313 nan 8.280 nan 0.000 0.524 348 T N -2.513 112.127 114.554 0.144 0.000 3.487 348 T HA 0.179 4.532 4.350 0.005 0.000 0.287 348 T C 0.421 175.165 174.700 0.072 0.000 1.004 348 T CA 0.088 62.250 62.100 0.103 0.000 0.977 348 T CB -0.421 68.446 68.868 -0.002 0.000 1.180 348 T HN 0.612 nan 8.240 nan 0.000 0.490 349 T N 1.295 115.919 114.554 0.117 0.000 2.759 349 T HA 0.033 4.386 4.350 0.005 0.000 0.269 349 T C 0.452 174.922 174.700 -0.383 0.000 1.042 349 T CA 1.299 63.194 62.100 -0.342 0.000 1.140 349 T CB -0.376 68.002 68.868 -0.817 0.000 0.864 349 T HN 0.496 nan 8.240 nan 0.000 0.455 350 F N 1.118 121.053 119.950 -0.026 0.000 2.645 350 F HA 0.470 5.000 4.527 0.005 0.000 0.300 350 F C 1.533 177.293 175.800 -0.066 0.000 1.115 350 F CA -0.221 57.743 58.000 -0.060 0.000 1.355 350 F CB -0.379 38.595 39.000 -0.044 0.000 1.026 350 F HN 0.277 nan 8.300 nan 0.000 0.536 351 G N -0.052 108.769 108.800 0.034 0.000 2.631 351 G HA2 -0.031 3.932 3.960 0.005 0.000 0.504 351 G HA3 -0.031 3.932 3.960 0.005 0.000 0.504 351 G C -1.590 173.305 174.900 -0.007 0.000 1.306 351 G CA -0.844 44.197 45.100 -0.099 0.000 0.897 351 G HN 0.479 nan 8.290 nan 0.000 0.520 352 H N -0.932 118.000 119.070 -0.231 0.000 3.079 352 H HA 0.697 5.256 4.556 0.005 0.000 0.356 352 H C 0.568 175.900 175.328 0.008 0.000 1.221 352 H CA 1.823 57.828 56.048 -0.072 0.000 1.185 352 H CB 1.425 31.186 29.762 -0.003 0.000 1.882 352 H HN 2.656 nan 8.280 nan 0.000 0.543 353 G N 1.080 109.650 108.800 -0.383 0.000 2.584 353 G HA2 -0.254 3.709 3.960 0.005 0.000 0.229 353 G HA3 -0.254 3.709 3.960 0.005 0.000 0.229 353 G C 1.093 175.969 174.900 -0.040 0.000 1.320 353 G CA 0.548 45.582 45.100 -0.110 0.000 0.891 353 G HN 1.387 nan 8.290 nan 0.000 0.573 354 S N -1.063 114.646 115.700 0.015 0.000 2.481 354 S HA -0.031 4.442 4.470 0.005 0.000 0.231 354 S C 1.375 175.852 174.600 -0.204 0.000 0.996 354 S CA 1.742 59.874 58.200 -0.113 0.000 0.942 354 S CB -0.281 62.796 63.200 -0.204 0.000 0.768 354 S HN 0.740 nan 8.310 nan 0.000 0.520 355 H N 0.759 119.829 119.070 -0.000 0.000 2.524 355 H HA 0.368 4.927 4.556 0.005 0.000 0.280 355 H C 0.987 176.302 175.328 -0.021 0.000 1.018 355 H CA -0.302 55.748 56.048 0.003 0.000 1.165 355 H CB -0.131 29.646 29.762 0.025 0.000 1.411 355 H HN 0.371 nan 8.280 nan 0.000 0.569 359 G N 0.549 109.307 108.800 -0.070 0.000 3.371 359 G HA2 0.192 4.155 3.960 0.005 0.000 0.248 359 G HA3 0.192 4.155 3.960 0.005 0.000 0.248 359 G C 0.909 175.706 174.900 -0.173 0.000 1.161 359 G CA 0.545 45.612 45.100 -0.054 0.000 0.796 359 G HN 0.611 nan 8.290 nan 0.000 0.539 360 Q N -0.578 118.978 119.800 -0.408 0.000 2.230 360 Q HA -0.085 4.259 4.340 0.005 0.000 0.202 360 Q C 1.634 177.343 176.000 -0.485 0.000 0.963 360 Q CA 1.128 56.467 55.803 -0.774 0.000 0.866 360 Q CB -0.447 27.433 28.738 -1.429 0.000 0.931 360 Q HN 0.582 nan 8.270 nan 0.000 0.452 361 H N 0.651 119.602 119.070 -0.198 0.000 2.389 361 H HA -0.082 4.477 4.556 0.005 0.000 0.299 361 H C 1.922 177.218 175.328 -0.054 0.000 1.081 361 H CA 1.394 57.380 56.048 -0.104 0.000 1.345 361 H CB 0.081 29.801 29.762 -0.070 0.000 1.393 361 H HN 0.181 nan 8.280 nan 0.000 0.520 362 L N 0.630 121.892 121.223 0.065 0.000 2.027 362 L HA -0.038 4.305 4.340 0.005 0.000 0.206 362 L C 2.362 179.264 176.870 0.053 0.000 1.074 362 L CA 1.711 56.584 54.840 0.054 0.000 0.745 362 L CB -0.853 41.236 42.059 0.050 0.000 0.898 362 L HN 0.238 nan 8.230 nan 0.000 0.433 363 A N -0.314 122.523 122.820 0.027 0.000 1.877 363 A HA -0.204 4.119 4.320 0.005 0.000 0.216 363 A C 2.437 180.102 177.584 0.135 0.000 1.186 363 A CA 1.772 53.868 52.037 0.099 0.000 0.620 363 A CB -0.580 18.517 19.000 0.161 0.000 0.822 363 A HN 0.493 nan 8.150 nan 0.000 0.443 364 R N -1.232 119.313 120.500 0.076 0.000 2.081 364 R HA -0.117 4.227 4.340 0.005 0.000 0.235 364 R C 2.137 178.519 176.300 0.136 0.000 1.131 364 R CA 1.426 57.591 56.100 0.108 0.000 0.960 364 R CB -0.616 29.712 30.300 0.048 0.000 0.856 364 R HN 0.501 nan 8.270 nan 0.000 0.436 365 L N 1.551 122.849 121.223 0.125 0.000 2.012 365 L HA -0.218 4.125 4.340 0.005 0.000 0.210 365 L C 2.131 179.132 176.870 0.219 0.000 1.073 365 L CA 1.804 56.732 54.840 0.146 0.000 0.748 365 L CB -0.388 41.742 42.059 0.119 0.000 0.891 365 L HN 0.133 nan 8.230 nan 0.000 0.431 366 Q N -0.699 119.243 119.800 0.237 0.000 2.084 366 Q HA -0.191 4.152 4.340 0.005 0.000 0.202 366 Q C 2.257 178.550 176.000 0.487 0.000 0.978 366 Q CA 2.117 58.160 55.803 0.400 0.000 0.844 366 Q CB -0.211 28.670 28.738 0.239 0.000 0.898 366 Q HN 0.590 nan 8.270 nan 0.000 0.426 367 I N 0.165 120.948 120.570 0.356 0.000 2.202 367 I HA -0.273 3.900 4.170 0.005 0.000 0.242 367 I C 2.116 178.381 176.117 0.248 0.000 1.091 367 I CA 1.084 62.590 61.300 0.342 0.000 1.368 367 I CB -0.179 38.032 38.000 0.352 0.000 1.058 367 I HN 0.176 nan 8.210 nan 0.000 0.410 368 I N -0.125 120.566 120.570 0.202 0.000 2.226 368 I HA -0.246 3.927 4.170 0.005 0.000 0.245 368 I C 2.534 178.733 176.117 0.136 0.000 1.100 368 I CA 1.091 62.475 61.300 0.141 0.000 1.374 368 I CB -0.325 37.742 38.000 0.113 0.000 1.057 368 I HN 0.011 nan 8.210 nan 0.000 0.413 369 V N 0.643 120.664 119.914 0.178 0.000 2.332 369 V HA -0.314 3.810 4.120 0.005 0.000 0.248 369 V C 2.517 178.674 176.094 0.106 0.000 1.055 369 V CA 2.553 64.951 62.300 0.164 0.000 1.038 369 V CB -0.922 31.057 31.823 0.260 0.000 0.651 369 V HN 0.489 nan 8.190 nan 0.000 0.450 370 T N 0.448 115.073 114.554 0.119 0.000 2.652 370 T HA -0.168 4.185 4.350 0.005 0.000 0.267 370 T C 1.882 176.605 174.700 0.038 0.000 1.039 370 T CA 1.772 63.891 62.100 0.031 0.000 1.153 370 T CB -0.359 68.583 68.868 0.124 0.000 0.863 370 T HN 0.297 nan 8.240 nan 0.000 0.428 371 L N 0.513 121.775 121.223 0.065 0.000 1.990 371 L HA -0.195 4.148 4.340 0.005 0.000 0.213 371 L C 2.726 179.638 176.870 0.070 0.000 1.072 371 L CA 1.649 56.523 54.840 0.057 0.000 0.755 371 L CB -0.558 41.531 42.059 0.050 0.000 0.889 371 L HN 0.256 nan 8.230 nan 0.000 0.432 372 K N -0.349 120.087 120.400 0.060 0.000 1.991 372 K HA -0.178 4.145 4.320 0.005 0.000 0.212 372 K C 2.099 178.721 176.600 0.036 0.000 1.049 372 K CA 1.416 57.732 56.287 0.047 0.000 0.932 372 K CB -0.156 32.372 32.500 0.046 0.000 0.717 372 K HN 0.222 nan 8.250 nan 0.000 0.441 373 E N 0.066 120.283 120.200 0.028 0.000 2.150 373 E HA -0.180 4.173 4.350 0.005 0.000 0.193 373 E C 1.662 178.227 176.600 -0.058 0.000 0.985 373 E CA 0.688 57.080 56.400 -0.014 0.000 0.814 373 E CB -0.208 29.485 29.700 -0.013 0.000 0.752 373 E HN 0.469 nan 8.360 nan 0.000 0.466 374 W N 1.331 122.504 121.300 -0.212 0.000 2.378 374 W HA -0.070 4.593 4.660 0.006 0.000 0.313 374 W C 1.840 178.228 176.519 -0.219 0.000 1.197 374 W CA 0.896 58.057 57.345 -0.306 0.000 1.304 374 W CB -0.391 28.817 29.460 -0.420 0.000 1.148 374 W HN 0.024 nan 8.180 nan 0.000 0.494 375 L N 0.832 122.155 121.223 0.166 0.000 2.201 375 L HA -0.212 4.131 4.340 0.005 0.000 0.212 375 L C 2.584 179.468 176.870 0.024 0.000 1.105 375 L CA 1.862 56.789 54.840 0.145 0.000 0.775 375 L CB -1.036 41.114 42.059 0.151 0.000 0.913 375 L HN 0.013 nan 8.230 nan 0.000 0.440 376 T N -3.385 111.156 114.554 -0.022 0.000 3.023 376 T HA -0.094 4.259 4.350 0.005 0.000 0.266 376 T C 1.937 176.577 174.700 -0.099 0.000 1.093 376 T CA 0.608 62.682 62.100 -0.044 0.000 1.129 376 T CB 0.001 68.850 68.868 -0.032 0.000 0.899 376 T HN 0.301 nan 8.240 nan 0.000 0.491 377 R N 0.177 120.560 120.500 -0.195 0.000 2.167 377 R HA 0.456 4.799 4.340 0.005 0.000 0.201 377 R C 0.429 176.519 176.300 -0.350 0.000 1.024 377 R CA 0.404 56.343 56.100 -0.268 0.000 1.053 377 R CB 0.453 30.543 30.300 -0.350 0.000 0.987 377 R HN 0.371 nan 8.270 nan 0.000 0.493 378 I N 2.555 122.829 120.570 -0.493 0.000 2.750 378 I HA 0.199 4.372 4.170 0.005 0.000 0.279 378 I C -1.974 174.085 176.117 -0.097 0.000 1.206 378 I CA -1.580 59.391 61.300 -0.547 0.000 1.101 378 I CB 1.996 39.209 38.000 -1.313 0.000 1.431 378 I HN -0.108 nan 8.210 nan 0.000 0.551 379 P HA -0.066 nan 4.420 nan 0.000 0.225 379 P C 0.151 177.560 177.300 0.180 0.000 1.156 379 P CA 1.157 64.334 63.100 0.130 0.000 0.787 379 P CB 0.444 32.176 31.700 0.053 0.000 0.802 380 D N 0.029 120.542 120.400 0.188 0.000 2.471 380 D HA 0.397 5.041 4.640 0.005 0.000 0.245 380 D C -0.938 175.546 176.300 0.307 0.000 1.116 380 D CA -0.771 53.304 54.000 0.126 0.000 0.853 380 D CB 0.673 41.527 40.800 0.090 0.000 1.123 380 D HN -0.076 nan 8.370 nan 0.000 0.540 381 F N 0.601 120.615 119.950 0.107 0.000 2.686 381 F HA 0.761 5.290 4.527 0.003 0.000 0.311 381 F C -0.974 174.892 175.800 0.111 0.000 1.128 381 F CA -1.030 57.090 58.000 0.201 0.000 0.946 381 F CB 0.981 40.128 39.000 0.245 0.000 1.336 381 F HN 0.149 nan 8.300 nan 0.000 0.457 382 S N 0.773 116.642 115.700 0.281 0.000 2.671 382 S HA 0.716 5.189 4.470 0.005 0.000 0.277 382 S C -1.248 173.454 174.600 0.171 0.000 1.165 382 S CA -1.083 57.175 58.200 0.096 0.000 0.822 382 S CB 1.498 64.724 63.200 0.043 0.000 1.150 382 S HN 0.786 nan 8.310 nan 0.000 0.479 383 I N 1.920 122.537 120.570 0.078 0.000 2.588 383 I HA 0.300 4.474 4.170 0.005 0.000 0.283 383 I C 1.291 177.451 176.117 0.071 0.000 1.119 383 I CA -0.199 61.146 61.300 0.075 0.000 1.419 383 I CB 0.146 38.166 38.000 0.032 0.000 1.394 383 I HN 0.994 nan 8.210 nan 0.000 0.562 384 A N 8.785 131.650 122.820 0.074 0.000 2.565 384 A HA 0.198 4.521 4.320 0.005 0.000 0.237 384 A C -2.124 175.479 177.584 0.032 0.000 1.053 384 A CA -0.617 51.449 52.037 0.048 0.000 0.755 384 A CB -0.933 18.091 19.000 0.040 0.000 0.980 384 A HN 0.506 nan 8.150 nan 0.000 0.506 385 P HA 0.273 nan 4.420 nan 0.000 0.264 385 P C 1.038 178.346 177.300 0.013 0.000 1.193 385 P CA 1.625 64.734 63.100 0.015 0.000 0.763 385 P CB 0.622 32.328 31.700 0.009 0.000 0.810 386 G N 1.915 110.722 108.800 0.012 0.000 2.184 386 G HA2 -0.201 3.763 3.960 0.005 0.000 0.264 386 G HA3 -0.201 3.763 3.960 0.005 0.000 0.264 386 G C 0.408 175.317 174.900 0.015 0.000 0.975 386 G CA 0.031 45.138 45.100 0.011 0.000 0.642 386 G HN 0.865 nan 8.290 nan 0.000 0.536 387 A N 0.234 123.066 122.820 0.019 0.000 2.409 387 A HA 0.649 4.972 4.320 0.005 0.000 0.262 387 A C 0.370 177.968 177.584 0.023 0.000 1.113 387 A CA 0.096 52.148 52.037 0.024 0.000 0.790 387 A CB 0.419 19.438 19.000 0.032 0.000 1.046 387 A HN 0.332 nan 8.150 nan 0.000 0.496 388 Q N 2.453 122.268 119.800 0.024 0.000 2.368 388 Q HA 0.301 4.645 4.340 0.005 0.000 0.263 388 Q C -0.729 175.291 176.000 0.033 0.000 1.009 388 Q CA -0.589 55.227 55.803 0.022 0.000 0.818 388 Q CB 1.616 30.364 28.738 0.017 0.000 1.239 388 Q HN 0.606 nan 8.270 nan 0.000 0.464 389 I N 2.826 123.417 120.570 0.036 0.000 2.452 389 I HA 0.067 4.241 4.170 0.005 0.000 0.287 389 I C 0.775 176.948 176.117 0.093 0.000 1.079 389 I CA 0.152 61.497 61.300 0.076 0.000 1.387 389 I CB 0.057 38.120 38.000 0.105 0.000 1.404 389 I HN 0.367 nan 8.210 nan 0.000 0.522 390 Q N 6.154 126.036 119.800 0.137 0.000 2.235 390 Q HA 0.413 4.757 4.340 0.005 0.000 0.250 390 Q C -0.581 175.617 176.000 0.330 0.000 0.909 390 Q CA -0.410 55.485 55.803 0.154 0.000 0.910 390 Q CB 1.888 30.685 28.738 0.099 0.000 1.223 390 Q HN 0.580 nan 8.270 nan 0.000 0.432 391 H N 0.354 119.461 119.070 0.062 0.000 2.771 391 H HA 0.513 5.072 4.556 0.005 0.000 0.367 391 H C -0.825 174.568 175.328 0.108 0.000 1.172 391 H CA -1.069 55.030 56.048 0.086 0.000 1.186 391 H CB 2.046 31.916 29.762 0.179 0.000 1.790 391 H HN 0.209 nan 8.280 nan 0.000 0.556 392 K N 0.899 121.436 120.400 0.227 0.000 2.443 392 K HA 0.290 4.613 4.320 0.005 0.000 0.252 392 K C -1.220 175.528 176.600 0.247 0.000 0.933 392 K CA -0.575 55.831 56.287 0.197 0.000 0.792 392 K CB 2.267 34.847 32.500 0.133 0.000 1.185 392 K HN 0.480 nan 8.250 nan 0.000 0.425 393 S N 1.892 117.748 115.700 0.259 0.000 2.565 393 S HA 0.932 5.405 4.470 0.005 0.000 0.290 393 S C -0.283 174.465 174.600 0.246 0.000 1.150 393 S CA 0.320 58.709 58.200 0.315 0.000 1.058 393 S CB 0.778 64.201 63.200 0.371 0.000 1.032 393 S HN 0.889 nan 8.310 nan 0.000 0.510 394 G N 2.485 111.395 108.800 0.183 0.000 2.435 394 G HA2 0.248 4.211 3.960 0.005 0.000 0.296 394 G HA3 0.248 4.211 3.960 0.005 0.000 0.296 394 G C 0.259 175.102 174.900 -0.095 0.000 1.240 394 G CA -0.436 44.673 45.100 0.015 0.000 0.872 394 G HN 0.544 nan 8.290 nan 0.000 0.480 395 I N -0.076 120.412 120.570 -0.137 0.000 2.286 395 I HA 0.006 4.179 4.170 0.005 0.000 0.248 395 I C 0.809 176.832 176.117 -0.158 0.000 1.115 395 I CA 1.514 62.655 61.300 -0.266 0.000 1.392 395 I CB -0.707 36.995 38.000 -0.497 0.000 1.065 395 I HN 0.012 nan 8.210 nan 0.000 0.418 396 V N 0.921 120.810 119.914 -0.042 0.000 2.443 396 V HA 0.279 4.402 4.120 0.005 0.000 0.293 396 V C 0.164 176.298 176.094 0.067 0.000 1.021 396 V CA -0.589 61.709 62.300 -0.003 0.000 0.848 396 V CB 1.690 33.538 31.823 0.042 0.000 0.998 396 V HN 0.088 nan 8.190 nan 0.000 0.424 397 S N 2.568 118.317 115.700 0.081 0.000 2.617 397 S HA 0.812 5.286 4.470 0.005 0.000 0.269 397 S C 0.458 175.275 174.600 0.361 0.000 1.292 397 S CA 0.044 58.374 58.200 0.217 0.000 1.010 397 S CB 1.593 64.912 63.200 0.198 0.000 0.944 397 S HN 1.130 nan 8.310 nan 0.000 0.536 398 G N -0.249 108.705 108.800 0.255 0.000 2.695 398 G HA2 0.579 4.542 3.960 0.005 0.000 0.290 398 G HA3 0.579 4.542 3.960 0.005 0.000 0.290 398 G C -1.716 172.918 174.900 -0.443 0.000 1.410 398 G CA -0.519 44.529 45.100 -0.086 0.000 0.844 398 G HN 0.605 nan 8.290 nan 0.000 0.478 399 V N 1.399 120.928 119.914 -0.641 0.000 2.398 399 V HA 0.258 4.381 4.120 0.005 0.000 0.286 399 V C 0.780 176.739 176.094 -0.226 0.000 1.026 399 V CA -0.584 61.350 62.300 -0.610 0.000 0.868 399 V CB 1.609 33.005 31.823 -0.711 0.000 0.982 399 V HN 0.774 nan 8.190 nan 0.000 0.443 400 Q N 2.843 122.594 119.800 -0.082 0.000 2.123 400 Q HA 0.166 4.509 4.340 0.005 0.000 0.199 400 Q C 0.633 176.629 176.000 -0.007 0.000 0.966 400 Q CA 1.250 57.044 55.803 -0.015 0.000 0.845 400 Q CB 0.356 29.115 28.738 0.034 0.000 0.907 400 Q HN 0.891 nan 8.270 nan 0.000 0.439 401 A N 0.018 122.838 122.820 0.000 0.000 2.594 401 A HA 0.541 4.864 4.320 0.005 0.000 0.296 401 A C -1.831 175.773 177.584 0.033 0.000 1.061 401 A CA -0.604 51.447 52.037 0.023 0.000 0.689 401 A CB 1.225 20.247 19.000 0.036 0.000 1.280 401 A HN 0.087 nan 8.150 nan 0.000 0.406 402 L N 3.061 124.322 121.223 0.063 0.000 2.489 402 L HA 0.505 4.849 4.340 0.005 0.000 0.257 402 L C -2.658 174.282 176.870 0.115 0.000 1.215 402 L CA -1.494 53.390 54.840 0.072 0.000 0.915 402 L CB 1.726 43.818 42.059 0.054 0.000 1.146 402 L HN 0.423 nan 8.230 nan 0.000 0.494 403 P HA 0.240 nan 4.420 nan 0.000 0.276 403 P C -0.870 176.510 177.300 0.135 0.000 1.264 403 P CA 0.139 63.304 63.100 0.109 0.000 0.769 403 P CB 0.874 32.617 31.700 0.071 0.000 0.840 404 L N 3.962 125.309 121.223 0.207 0.000 2.330 404 L HA 0.713 5.057 4.340 0.005 0.000 0.271 404 L C 0.498 177.542 176.870 0.290 0.000 1.013 404 L CA -1.179 53.846 54.840 0.308 0.000 0.816 404 L CB 2.134 44.444 42.059 0.419 0.000 1.287 404 L HN 0.209 nan 8.230 nan 0.000 0.435 405 V N -1.145 118.972 119.914 0.338 0.000 3.007 405 V HA 0.801 4.925 4.120 0.005 0.000 0.311 405 V C -1.644 174.697 176.094 0.412 0.000 1.120 405 V CA -0.611 61.768 62.300 0.131 0.000 0.980 405 V CB 1.777 33.611 31.823 0.019 0.000 1.033 405 V HN 0.970 nan 8.190 nan 0.000 0.429 406 W N 0.662 122.035 121.300 0.120 0.000 3.059 406 W HA 0.726 5.386 4.660 0.000 0.000 0.329 406 W C -1.614 174.944 176.519 0.066 0.000 1.246 406 W CA -0.686 56.730 57.345 0.119 0.000 1.190 406 W CB 0.910 30.471 29.460 0.168 0.000 1.423 406 W HN 0.681 nan 8.180 nan 0.000 0.571 407 D N 2.166 122.725 120.400 0.265 0.000 2.316 407 D HA 0.313 4.957 4.640 0.005 0.000 0.245 407 D C -1.424 175.018 176.300 0.237 0.000 1.171 407 D CA -2.397 51.690 54.000 0.144 0.000 0.856 407 D CB 1.781 42.650 40.800 0.114 0.000 1.090 407 D HN 0.069 nan 8.370 nan 0.000 0.476 408 P HA -0.098 nan 4.420 nan 0.000 0.221 408 P C 0.818 178.198 177.300 0.133 0.000 1.145 408 P CA 0.975 64.195 63.100 0.201 0.000 0.795 408 P CB 0.186 31.941 31.700 0.091 0.000 0.775 409 A N -0.600 122.275 122.820 0.093 0.000 2.172 409 A HA -0.096 4.227 4.320 0.005 0.000 0.216 409 A C 1.930 179.553 177.584 0.065 0.000 1.154 409 A CA 1.839 53.914 52.037 0.063 0.000 0.701 409 A CB -1.473 17.554 19.000 0.045 0.000 0.789 409 A HN 0.345 nan 8.150 nan 0.000 0.465 410 T N -2.821 111.789 114.554 0.094 0.000 3.086 410 T HA 0.162 4.515 4.350 0.005 0.000 0.250 410 T C 0.836 175.567 174.700 0.051 0.000 1.074 410 T CA 0.623 62.769 62.100 0.076 0.000 0.988 410 T CB -0.690 68.238 68.868 0.099 0.000 0.988 410 T HN 0.479 nan 8.240 nan 0.000 0.530 411 T N 0.431 115.018 114.554 0.054 0.000 2.927 411 T HA 0.613 4.967 4.350 0.005 0.000 0.281 411 T C -0.676 174.011 174.700 -0.022 0.000 0.998 411 T CA -0.986 61.107 62.100 -0.012 0.000 1.019 411 T CB 1.550 70.412 68.868 -0.010 0.000 1.061 411 T HN 0.591 nan 8.240 nan 0.000 0.518 412 K N 0.122 120.486 120.400 -0.059 0.000 2.482 412 K HA 0.714 5.038 4.320 0.005 0.000 0.251 412 K C -0.766 175.796 176.600 -0.064 0.000 0.936 412 K CA -1.170 55.090 56.287 -0.045 0.000 0.791 412 K CB 1.971 34.453 32.500 -0.030 0.000 1.213 412 K HN 0.749 nan 8.250 nan 0.000 0.428 413 A N 2.837 125.631 122.820 -0.044 0.000 2.462 413 A HA 0.381 4.704 4.320 0.005 0.000 0.243 413 A C 0.147 177.707 177.584 -0.040 0.000 1.076 413 A CA -0.463 51.547 52.037 -0.045 0.000 0.773 413 A CB 0.352 19.336 19.000 -0.027 0.000 1.010 413 A HN 0.508 nan 8.150 nan 0.000 0.493 414 V N 0.000 119.888 119.914 -0.044 0.000 2.409 414 V HA 0.000 4.123 4.120 0.005 0.000 0.244 414 V CA 0.000 62.282 62.300 -0.031 0.000 1.235 414 V CB 0.000 31.803 31.823 -0.033 0.000 1.184 414 V HN 0.000 nan 8.190 nan 0.000 0.556