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 3gdf_1_A DATA FIRST_RESID 1 DATA SEQUENCE MPGQQATKHE SLLDQLSLKG KVVVVTGASG PKGMGIEAAR GCAEMGAAVA DATA SEQUENCE ITYASRAQGA EENVKELEKT YGIKAKAYKC QVDSYESCEK LVKDVVADFG DATA SEQUENCE QIDAFIANAG ATADSGILDG SVEAWNHVVQ VDLNGTFHCA KAVGHHFKER DATA SEQUENCE GTGSLVITAS MSGHIANFPQ EQTSYNVAKA GCIHMARSLA NEWRDFARVN DATA SEQUENCE SISPGYIDTG LSDFVPKETQ QLWHSMIPMG RDGLAKELKG AYVYFASDAS DATA SEQUENCE TYTTGADLLI DGGYTTR 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.310 176.300 0.016 0.000 1.140 1 M CA 0.000 55.314 55.300 0.023 0.000 0.988 1 M CB 0.000 32.611 32.600 0.019 0.000 1.302 2 P HA 0.912 nan 4.420 nan 0.000 0.302 2 P C -0.245 177.071 177.300 0.026 0.000 1.301 2 P CA -0.201 62.909 63.100 0.017 0.000 0.745 2 P CB 0.853 32.559 31.700 0.010 0.000 1.331 3 G N -2.176 106.641 108.800 0.027 0.000 2.368 3 G HA2 0.294 4.257 3.960 0.006 0.000 0.301 3 G HA3 0.294 4.257 3.960 0.006 0.000 0.301 3 G C -1.498 173.421 174.900 0.031 0.000 1.640 3 G CA -0.772 44.350 45.100 0.037 0.000 0.941 3 G HN 0.598 nan 8.290 nan 0.000 0.695 4 Q N 0.012 119.826 119.800 0.024 0.000 2.391 4 Q HA -0.169 4.175 4.340 0.006 0.000 0.351 4 Q C 0.063 176.084 176.000 0.035 0.000 1.308 4 Q CA 1.503 57.316 55.803 0.018 0.000 1.007 4 Q CB -0.941 27.803 28.738 0.010 0.000 1.115 4 Q HN 0.870 nan 8.270 nan 0.000 0.302 5 Q N -0.263 119.550 119.800 0.022 0.000 2.416 5 Q HA 0.830 5.173 4.340 0.006 0.000 0.279 5 Q C -0.114 175.895 176.000 0.015 0.000 1.101 5 Q CA -0.426 55.388 55.803 0.019 0.000 0.830 5 Q CB 1.463 30.200 28.738 -0.003 0.000 1.402 5 Q HN 0.598 nan 8.270 nan 0.000 0.445 6 A N 0.617 123.439 122.820 0.003 0.000 2.386 6 A HA 0.349 4.672 4.320 0.006 0.000 0.246 6 A C -0.084 177.473 177.584 -0.045 0.000 1.089 6 A CA -0.328 51.703 52.037 -0.010 0.000 0.790 6 A CB 0.004 18.981 19.000 -0.038 0.000 1.042 6 A HN 0.648 nan 8.150 nan 0.000 0.497 7 T N 0.821 115.346 114.554 -0.048 0.000 2.932 7 T HA 0.170 4.523 4.350 0.006 0.000 0.312 7 T C 0.833 175.429 174.700 -0.173 0.000 1.071 7 T CA 0.336 62.376 62.100 -0.101 0.000 1.128 7 T CB 0.494 69.340 68.868 -0.037 0.000 0.984 7 T HN 0.596 nan 8.240 nan 0.000 0.549 8 K N 0.169 120.349 120.400 -0.367 0.000 2.361 8 K HA 0.062 4.386 4.320 0.006 0.000 0.196 8 K C 0.645 177.071 176.600 -0.289 0.000 1.039 8 K CA 0.588 56.674 56.287 -0.335 0.000 1.001 8 K CB 0.114 32.387 32.500 -0.380 0.000 0.795 8 K HN 0.585 nan 8.250 nan 0.000 0.495 9 H N 0.602 119.670 119.070 -0.005 0.000 2.511 9 H HA 0.161 4.720 4.556 0.006 0.000 0.346 9 H C 0.635 175.961 175.328 -0.004 0.000 1.128 9 H CA -0.126 55.920 56.048 -0.003 0.000 1.342 9 H CB 1.481 31.241 29.762 -0.003 0.000 1.470 9 H HN -0.005 nan 8.280 nan 0.000 0.546 10 E N 1.269 121.545 120.200 0.125 0.000 2.290 10 E HA -0.033 4.320 4.350 0.006 0.000 0.197 10 E C 0.384 177.021 176.600 0.061 0.000 0.948 10 E CA 0.108 56.547 56.400 0.065 0.000 0.895 10 E CB 0.508 30.232 29.700 0.040 0.000 0.865 10 E HN 0.445 nan 8.360 nan 0.000 0.486 11 S N 1.210 116.949 115.700 0.065 0.000 2.510 11 S HA 0.069 4.543 4.470 0.006 0.000 0.279 11 S C 1.367 175.985 174.600 0.029 0.000 1.284 11 S CA -0.299 57.920 58.200 0.031 0.000 1.059 11 S CB 0.438 63.641 63.200 0.005 0.000 0.901 11 S HN 0.284 nan 8.310 nan 0.000 0.491 12 L N 5.282 126.518 121.223 0.023 0.000 2.046 12 L HA -0.082 4.261 4.340 0.006 0.000 0.208 12 L C 2.078 178.952 176.870 0.007 0.000 1.077 12 L CA 1.305 56.160 54.840 0.024 0.000 0.747 12 L CB -0.273 41.800 42.059 0.024 0.000 0.896 12 L HN 0.783 nan 8.230 nan 0.000 0.432 13 L N -0.473 120.747 121.223 -0.006 0.000 2.042 13 L HA -0.290 4.053 4.340 0.006 0.000 0.210 13 L C 2.176 179.014 176.870 -0.053 0.000 1.076 13 L CA 1.396 56.223 54.840 -0.021 0.000 0.749 13 L CB -0.637 41.409 42.059 -0.021 0.000 0.893 13 L HN 0.334 nan 8.230 nan 0.000 0.432 14 D N -0.555 119.791 120.400 -0.090 0.000 2.144 14 D HA -0.170 4.474 4.640 0.006 0.000 0.200 14 D C 2.286 178.472 176.300 -0.189 0.000 0.978 14 D CA 0.984 54.852 54.000 -0.220 0.000 0.833 14 D CB -0.103 40.480 40.800 -0.361 0.000 0.961 14 D HN 0.395 nan 8.370 nan 0.000 0.470 15 Q N -0.175 119.604 119.800 -0.035 0.000 2.224 15 Q HA -0.002 4.342 4.340 0.006 0.000 0.203 15 Q C 2.251 178.260 176.000 0.014 0.000 0.970 15 Q CA 0.572 56.412 55.803 0.062 0.000 0.865 15 Q CB 0.119 28.901 28.738 0.073 0.000 0.922 15 Q HN 0.301 nan 8.270 nan 0.000 0.445 16 L N -0.134 121.084 121.223 -0.007 0.000 2.209 16 L HA 0.028 4.371 4.340 0.006 0.000 0.207 16 L C 1.228 178.087 176.870 -0.018 0.000 1.094 16 L CA -0.246 54.589 54.840 -0.008 0.000 0.790 16 L CB 0.039 42.099 42.059 0.002 0.000 0.932 16 L HN -0.008 nan 8.230 nan 0.000 0.447 17 S N 0.485 116.164 115.700 -0.036 0.000 2.575 17 S HA -0.007 4.466 4.470 0.006 0.000 0.295 17 S C 0.695 175.282 174.600 -0.022 0.000 1.267 17 S CA -0.071 58.105 58.200 -0.039 0.000 1.074 17 S CB 0.262 63.421 63.200 -0.069 0.000 0.829 17 S HN 0.238 nan 8.310 nan 0.000 0.497 18 L N 4.486 125.700 121.223 -0.014 0.000 2.818 18 L HA 0.238 4.581 4.340 0.006 0.000 0.243 18 L C 0.667 177.543 176.870 0.009 0.000 1.185 18 L CA -0.165 54.675 54.840 -0.001 0.000 0.988 18 L CB -0.017 42.038 42.059 -0.007 0.000 1.292 18 L HN 0.582 nan 8.230 nan 0.000 0.519 19 K N 0.678 121.081 120.400 0.005 0.000 2.472 19 K HA 0.178 4.501 4.320 0.006 0.000 0.280 19 K C 1.191 177.809 176.600 0.031 0.000 1.028 19 K CA 0.839 57.136 56.287 0.018 0.000 1.045 19 K CB 0.418 32.923 32.500 0.008 0.000 0.902 19 K HN 0.283 nan 8.250 nan 0.000 0.478 20 G N 2.463 111.291 108.800 0.046 0.000 2.199 20 G HA2 -0.284 3.680 3.960 0.006 0.000 0.254 20 G HA3 -0.284 3.680 3.960 0.006 0.000 0.254 20 G C -0.085 174.855 174.900 0.067 0.000 0.982 20 G CA 0.026 45.160 45.100 0.057 0.000 0.632 20 G HN 0.529 nan 8.290 nan 0.000 0.529 21 K N -0.179 120.256 120.400 0.058 0.000 2.123 21 K HA 0.696 5.020 4.320 0.006 0.000 0.248 21 K C -0.433 176.201 176.600 0.056 0.000 0.969 21 K CA -0.773 55.550 56.287 0.060 0.000 0.882 21 K CB 2.663 35.189 32.500 0.044 0.000 1.080 21 K HN 0.030 nan 8.250 nan 0.000 0.441 22 V N 2.219 122.166 119.914 0.054 0.000 2.448 22 V HA 0.344 4.467 4.120 0.006 0.000 0.295 22 V C -0.820 175.250 176.094 -0.040 0.000 1.025 22 V CA -0.820 61.474 62.300 -0.009 0.000 0.859 22 V CB 1.553 33.380 31.823 0.006 0.000 0.988 22 V HN 0.516 nan 8.190 nan 0.000 0.431 23 V N 6.466 126.311 119.914 -0.116 0.000 2.656 23 V HA 0.800 4.924 4.120 0.006 0.000 0.307 23 V C -0.942 175.009 176.094 -0.238 0.000 1.051 23 V CA -0.476 61.757 62.300 -0.112 0.000 0.893 23 V CB 2.214 33.996 31.823 -0.068 0.000 0.999 23 V HN 0.774 nan 8.190 nan 0.000 0.426 24 V N 7.432 127.165 119.914 -0.301 0.000 2.459 24 V HA 0.804 4.927 4.120 0.006 0.000 0.295 24 V C -0.981 174.772 176.094 -0.570 0.000 1.029 24 V CA -0.114 61.910 62.300 -0.459 0.000 0.874 24 V CB 1.956 33.451 31.823 -0.547 0.000 0.985 24 V HN 0.851 nan 8.190 nan 0.000 0.438 25 V N 6.139 125.797 119.914 -0.427 0.000 2.444 25 V HA 0.376 4.500 4.120 0.006 0.000 0.294 25 V C 1.195 177.112 176.094 -0.294 0.000 1.022 25 V CA 0.297 62.376 62.300 -0.369 0.000 0.850 25 V CB 1.228 32.896 31.823 -0.259 0.000 0.992 25 V HN 1.055 nan 8.190 nan 0.000 0.426 26 T N 1.476 115.864 114.554 -0.276 0.000 2.809 26 T HA -0.029 4.324 4.350 0.006 0.000 0.260 26 T C 2.017 176.683 174.700 -0.057 0.000 1.039 26 T CA 1.251 63.272 62.100 -0.131 0.000 1.141 26 T CB -0.375 68.474 68.868 -0.032 0.000 0.869 26 T HN 0.744 nan 8.240 nan 0.000 0.437 27 G N 2.536 111.303 108.800 -0.056 0.000 2.480 27 G HA2 0.118 4.082 3.960 0.006 0.000 0.216 27 G HA3 0.118 4.082 3.960 0.006 0.000 0.216 27 G C 0.945 175.837 174.900 -0.013 0.000 1.200 27 G CA 0.555 45.642 45.100 -0.022 0.000 0.782 27 G HN 1.023 nan 8.290 nan 0.000 0.554 28 A N -0.127 122.668 122.820 -0.042 0.000 2.602 28 A HA 0.323 4.646 4.320 0.006 0.000 0.257 28 A C 1.377 178.978 177.584 0.028 0.000 0.973 28 A CA 1.885 53.911 52.037 -0.019 0.000 0.862 28 A CB -0.186 18.789 19.000 -0.041 0.000 0.855 28 A HN 1.838 nan 8.150 nan 0.000 0.492 29 S N 0.621 116.338 115.700 0.029 0.000 2.574 29 S HA 0.171 4.645 4.470 0.006 0.000 0.158 29 S C 0.620 175.230 174.600 0.017 0.000 0.771 29 S CA 0.833 59.058 58.200 0.041 0.000 1.715 29 S CB -1.194 62.056 63.200 0.084 0.000 1.155 29 S HN 2.121 nan 8.310 nan 0.000 0.565 30 G N 1.649 110.457 108.800 0.013 0.000 2.552 30 G HA2 0.647 4.610 3.960 0.006 0.000 0.318 30 G HA3 0.647 4.610 3.960 0.006 0.000 0.318 30 G C -2.100 172.807 174.900 0.012 0.000 1.240 30 G CA -1.588 43.516 45.100 0.007 0.000 1.002 30 G HN 0.142 nan 8.290 nan 0.000 0.493 31 P HA 0.072 nan 4.420 nan 0.000 0.215 31 P C 0.757 178.074 177.300 0.027 0.000 1.157 31 P CA 1.435 64.546 63.100 0.019 0.000 0.856 31 P CB 0.198 31.909 31.700 0.018 0.000 0.786 32 K N -1.284 119.134 120.400 0.030 0.000 3.165 32 K HA 0.500 4.824 4.320 0.006 0.000 0.206 32 K C 0.294 176.919 176.600 0.041 0.000 1.123 32 K CA -0.550 55.760 56.287 0.038 0.000 0.978 32 K CB 0.362 32.888 32.500 0.044 0.000 0.749 32 K HN -0.109 nan 8.250 nan 0.000 0.454 33 G N 0.609 109.429 108.800 0.032 0.000 2.547 33 G HA2 0.226 4.190 3.960 0.006 0.000 0.291 33 G HA3 0.226 4.190 3.960 0.006 0.000 0.291 33 G C 0.695 175.618 174.900 0.038 0.000 1.211 33 G CA -0.958 44.163 45.100 0.034 0.000 0.950 33 G HN 0.225 nan 8.290 nan 0.000 0.504 34 M N 0.362 119.995 119.600 0.054 0.000 2.213 34 M HA -0.032 4.452 4.480 0.006 0.000 0.263 34 M C 2.647 178.919 176.300 -0.047 0.000 1.062 34 M CA 1.646 56.993 55.300 0.079 0.000 1.105 34 M CB -0.321 32.372 32.600 0.156 0.000 1.385 34 M HN 0.635 nan 8.290 nan 0.000 0.417 35 G N 0.537 109.300 108.800 -0.063 0.000 2.404 35 G HA2 -0.176 3.787 3.960 0.006 0.000 0.215 35 G HA3 -0.176 3.787 3.960 0.006 0.000 0.215 35 G C 1.496 176.322 174.900 -0.123 0.000 1.174 35 G CA 0.331 45.351 45.100 -0.134 0.000 0.780 35 G HN 0.456 nan 8.290 nan 0.000 0.537 36 I N 0.028 120.566 120.570 -0.053 0.000 2.493 36 I HA -0.059 4.115 4.170 0.006 0.000 0.254 36 I C 2.410 178.513 176.117 -0.023 0.000 1.160 36 I CA 0.980 62.265 61.300 -0.026 0.000 1.445 36 I CB 0.083 38.088 38.000 0.008 0.000 1.086 36 I HN 0.077 nan 8.210 nan 0.000 0.433 37 E N 0.960 121.145 120.200 -0.024 0.000 2.107 37 E HA -0.131 4.223 4.350 0.006 0.000 0.191 37 E C 2.206 178.778 176.600 -0.047 0.000 0.982 37 E CA 1.213 57.615 56.400 0.003 0.000 0.809 37 E CB -0.173 29.559 29.700 0.053 0.000 0.756 37 E HN 0.597 nan 8.360 nan 0.000 0.459 38 A N 1.407 124.121 122.820 -0.176 0.000 1.873 38 A HA -0.069 4.255 4.320 0.006 0.000 0.215 38 A C 2.405 179.879 177.584 -0.183 0.000 1.186 38 A CA 1.979 53.838 52.037 -0.295 0.000 0.616 38 A CB -0.561 17.974 19.000 -0.775 0.000 0.823 38 A HN 0.256 nan 8.150 nan 0.000 0.442 39 A N -0.404 122.318 122.820 -0.164 0.000 1.933 39 A HA -0.139 4.185 4.320 0.006 0.000 0.218 39 A C 2.233 179.750 177.584 -0.112 0.000 1.175 39 A CA 1.554 53.519 52.037 -0.120 0.000 0.628 39 A CB -0.417 18.534 19.000 -0.082 0.000 0.814 39 A HN 0.545 nan 8.150 nan 0.000 0.444 40 R N -0.939 119.512 120.500 -0.083 0.000 2.066 40 R HA -0.082 4.261 4.340 0.006 0.000 0.232 40 R C 2.424 178.550 176.300 -0.290 0.000 1.131 40 R CA 1.264 57.294 56.100 -0.117 0.000 0.955 40 R CB -0.641 29.684 30.300 0.042 0.000 0.851 40 R HN 0.519 nan 8.270 nan 0.000 0.432 41 G N -0.036 108.677 108.800 -0.144 0.000 2.422 41 G HA2 -0.248 3.715 3.960 0.006 0.000 0.218 41 G HA3 -0.248 3.715 3.960 0.006 0.000 0.218 41 G C 1.426 176.239 174.900 -0.145 0.000 1.146 41 G CA 0.852 45.882 45.100 -0.117 0.000 0.769 41 G HN 0.342 nan 8.290 nan 0.000 0.547 42 C N 0.656 119.877 119.300 -0.133 0.000 2.466 42 C HA 0.282 4.746 4.460 0.006 0.000 0.278 42 C C 3.526 178.420 174.990 -0.160 0.000 1.288 42 C CA 0.715 59.667 59.018 -0.110 0.000 1.722 42 C CB -0.797 26.891 27.740 -0.086 0.000 2.017 42 C HN 0.561 nan 8.230 nan 0.000 0.488 43 A N 0.283 122.960 122.820 -0.238 0.000 1.908 43 A HA -0.255 4.069 4.320 0.006 0.000 0.218 43 A C 2.108 179.452 177.584 -0.400 0.000 1.181 43 A CA 1.940 53.817 52.037 -0.266 0.000 0.627 43 A CB -0.736 18.111 19.000 -0.255 0.000 0.818 43 A HN 0.714 nan 8.150 nan 0.000 0.445 44 E N -0.959 118.834 120.200 -0.677 0.000 2.209 44 E HA -0.157 4.196 4.350 0.006 0.000 0.196 44 E C 1.100 177.605 176.600 -0.158 0.000 0.993 44 E CA 1.001 57.113 56.400 -0.481 0.000 0.819 44 E CB -0.080 29.379 29.700 -0.402 0.000 0.745 44 E HN 0.466 nan 8.360 nan 0.000 0.477 45 M N -0.601 118.921 119.600 -0.131 0.000 2.568 45 M HA 0.136 4.620 4.480 0.006 0.000 0.226 45 M C 1.143 177.421 176.300 -0.037 0.000 1.148 45 M CA 0.843 56.107 55.300 -0.060 0.000 1.007 45 M CB 0.229 32.800 32.600 -0.047 0.000 1.651 45 M HN 0.266 nan 8.290 nan 0.000 0.488 46 G N 0.628 109.407 108.800 -0.035 0.000 2.132 46 G HA2 -0.141 3.822 3.960 0.006 0.000 0.234 46 G HA3 -0.141 3.822 3.960 0.006 0.000 0.234 46 G C 0.224 175.131 174.900 0.011 0.000 0.989 46 G CA 0.186 45.288 45.100 0.002 0.000 0.676 46 G HN 0.752 nan 8.290 nan 0.000 0.522 47 A N -0.229 122.584 122.820 -0.011 0.000 2.304 47 A HA 0.923 5.246 4.320 0.006 0.000 0.301 47 A C 0.691 178.290 177.584 0.024 0.000 1.132 47 A CA 0.590 52.629 52.037 0.002 0.000 0.819 47 A CB 1.040 20.025 19.000 -0.025 0.000 1.094 47 A HN 2.034 nan 8.150 nan 0.000 0.492 48 A N 1.768 124.619 122.820 0.053 0.000 2.302 48 A HA 0.557 4.880 4.320 0.006 0.000 0.295 48 A C -0.192 177.364 177.584 -0.047 0.000 1.235 48 A CA -0.297 51.808 52.037 0.114 0.000 0.876 48 A CB -0.163 19.005 19.000 0.281 0.000 1.133 48 A HN 0.931 nan 8.150 nan 0.000 0.533 49 V N 1.683 121.574 119.914 -0.039 0.000 2.547 49 V HA 0.701 4.824 4.120 0.006 0.000 0.299 49 V C 0.508 176.487 176.094 -0.193 0.000 1.040 49 V CA -0.275 61.938 62.300 -0.145 0.000 0.913 49 V CB 1.593 33.371 31.823 -0.074 0.000 0.992 49 V HN 1.085 nan 8.190 nan 0.000 0.449 50 A N 6.045 128.685 122.820 -0.300 0.000 2.323 50 A HA 0.805 5.128 4.320 0.006 0.000 0.305 50 A C -0.451 177.081 177.584 -0.086 0.000 1.275 50 A CA -0.513 51.425 52.037 -0.164 0.000 0.804 50 A CB 0.387 19.126 19.000 -0.436 0.000 1.152 50 A HN 0.918 nan 8.150 nan 0.000 0.487 51 I N 0.642 121.244 120.570 0.054 0.000 2.577 51 I HA 0.873 5.047 4.170 0.006 0.000 0.305 51 I C 0.154 176.346 176.117 0.124 0.000 0.986 51 I CA -0.408 60.907 61.300 0.026 0.000 1.189 51 I CB 2.129 40.148 38.000 0.033 0.000 1.355 51 I HN 0.508 nan 8.210 nan 0.000 0.476 52 T N 1.839 116.426 114.554 0.055 0.000 2.924 52 T HA 0.692 5.046 4.350 0.006 0.000 0.291 52 T C -0.817 173.943 174.700 0.101 0.000 1.045 52 T CA -0.591 61.545 62.100 0.059 0.000 1.015 52 T CB 1.710 70.551 68.868 -0.046 0.000 1.103 52 T HN 0.788 nan 8.240 nan 0.000 0.496 53 Y N -0.792 119.529 120.300 0.035 0.000 2.605 53 Y HA 0.877 5.430 4.550 0.006 0.000 0.343 53 Y C 0.775 176.688 175.900 0.022 0.000 1.036 53 Y CA -1.156 56.955 58.100 0.019 0.000 1.065 53 Y CB 1.070 39.538 38.460 0.012 0.000 1.288 53 Y HN 0.755 nan 8.280 nan 0.000 0.481 54 A N 1.120 124.023 122.820 0.137 0.000 1.884 54 A HA 0.177 4.500 4.320 0.006 0.000 0.212 54 A C 1.568 179.233 177.584 0.136 0.000 1.265 54 A CA 1.618 53.688 52.037 0.054 0.000 0.626 54 A CB -1.185 17.847 19.000 0.053 0.000 0.943 54 A HN 0.890 nan 8.150 nan 0.000 0.466 55 S N -0.703 115.128 115.700 0.219 0.000 2.967 55 S HA 0.386 4.859 4.470 0.006 0.000 0.167 55 S C 0.711 175.462 174.600 0.253 0.000 0.696 55 S CA -0.358 57.960 58.200 0.197 0.000 0.874 55 S CB -0.525 62.732 63.200 0.096 0.000 0.718 55 S HN 0.262 nan 8.310 nan 0.000 0.634 56 R N 1.224 121.780 120.500 0.092 0.000 2.697 56 R HA 0.449 4.792 4.340 0.006 0.000 0.265 56 R C 0.816 176.949 176.300 -0.278 0.000 1.009 56 R CA 0.768 56.844 56.100 -0.040 0.000 1.099 56 R CB 0.257 30.530 30.300 -0.044 0.000 0.965 56 R HN 0.697 nan 8.270 nan 0.000 0.428 57 A N 2.384 124.906 122.820 -0.497 0.000 2.288 57 A HA -0.006 4.317 4.320 0.006 0.000 0.216 57 A C 1.736 179.038 177.584 -0.469 0.000 1.199 57 A CA 0.139 51.599 52.037 -0.963 0.000 0.891 57 A CB -0.107 18.287 19.000 -1.010 0.000 0.923 57 A HN 0.870 nan 8.150 nan 0.000 0.500 58 Q N 0.238 119.881 119.800 -0.261 0.000 2.133 58 Q HA -0.213 4.131 4.340 0.006 0.000 0.208 58 Q C 1.893 177.816 176.000 -0.129 0.000 0.991 58 Q CA 2.087 57.797 55.803 -0.155 0.000 0.867 58 Q CB -0.441 28.238 28.738 -0.099 0.000 0.911 58 Q HN 0.588 nan 8.270 nan 0.000 0.417 59 G N -0.077 108.647 108.800 -0.126 0.000 2.404 59 G HA2 -0.191 3.772 3.960 0.006 0.000 0.215 59 G HA3 -0.191 3.772 3.960 0.006 0.000 0.215 59 G C 1.416 176.280 174.900 -0.061 0.000 1.174 59 G CA 0.773 45.830 45.100 -0.073 0.000 0.780 59 G HN 0.497 nan 8.290 nan 0.000 0.537 60 A N 0.473 123.241 122.820 -0.087 0.000 2.014 60 A HA 0.072 4.395 4.320 0.006 0.000 0.218 60 A C 2.219 179.785 177.584 -0.030 0.000 1.163 60 A CA 1.683 53.710 52.037 -0.017 0.000 0.652 60 A CB -0.184 18.866 19.000 0.083 0.000 0.808 60 A HN 0.284 nan 8.150 nan 0.000 0.449 61 E N -0.038 120.108 120.200 -0.091 0.000 2.072 61 E HA -0.187 4.166 4.350 0.006 0.000 0.191 61 E C 1.886 178.464 176.600 -0.036 0.000 0.985 61 E CA 1.443 57.803 56.400 -0.066 0.000 0.801 61 E CB -0.310 29.333 29.700 -0.096 0.000 0.750 61 E HN 0.684 nan 8.360 nan 0.000 0.452 62 E N 1.221 121.397 120.200 -0.040 0.000 2.077 62 E HA -0.102 4.251 4.350 0.006 0.000 0.193 62 E C 1.705 178.302 176.600 -0.005 0.000 0.989 62 E CA 1.141 57.527 56.400 -0.023 0.000 0.800 62 E CB -0.232 29.453 29.700 -0.026 0.000 0.746 62 E HN 0.281 nan 8.360 nan 0.000 0.452 63 N N -0.855 117.846 118.700 0.002 0.000 2.166 63 N HA -0.154 4.590 4.740 0.006 0.000 0.186 63 N C 1.683 177.215 175.510 0.037 0.000 1.019 63 N CA 1.128 54.191 53.050 0.022 0.000 0.856 63 N CB 0.094 38.597 38.487 0.026 0.000 0.993 63 N HN 0.008 nan 8.380 nan 0.000 0.426 64 V N 1.728 121.663 119.914 0.034 0.000 2.343 64 V HA -0.241 3.883 4.120 0.006 0.000 0.247 64 V C 1.996 178.115 176.094 0.042 0.000 1.051 64 V CA 1.639 63.969 62.300 0.050 0.000 1.036 64 V CB -0.380 31.469 31.823 0.043 0.000 0.654 64 V HN 0.302 nan 8.190 nan 0.000 0.451 65 K N -0.202 120.209 120.400 0.019 0.000 2.057 65 K HA -0.214 4.110 4.320 0.006 0.000 0.206 65 K C 2.207 178.812 176.600 0.007 0.000 1.050 65 K CA 1.597 57.889 56.287 0.009 0.000 0.935 65 K CB -0.205 32.292 32.500 -0.005 0.000 0.715 65 K HN 0.327 nan 8.250 nan 0.000 0.439 66 E N 1.342 121.547 120.200 0.008 0.000 2.038 66 E HA -0.144 4.209 4.350 0.006 0.000 0.195 66 E C 1.876 178.479 176.600 0.006 0.000 1.000 66 E CA 1.184 57.582 56.400 -0.004 0.000 0.803 66 E CB -0.220 29.486 29.700 0.010 0.000 0.750 66 E HN 0.166 nan 8.360 nan 0.000 0.448 67 L N 0.372 121.642 121.223 0.078 0.000 2.079 67 L HA -0.216 4.127 4.340 0.006 0.000 0.210 67 L C 2.325 179.282 176.870 0.144 0.000 1.081 67 L CA 1.491 56.440 54.840 0.181 0.000 0.752 67 L CB -0.422 41.742 42.059 0.175 0.000 0.896 67 L HN 0.214 nan 8.230 nan 0.000 0.433 68 E N 0.218 120.465 120.200 0.079 0.000 2.152 68 E HA -0.186 4.167 4.350 0.006 0.000 0.192 68 E C 2.049 178.660 176.600 0.020 0.000 0.983 68 E CA 1.008 57.445 56.400 0.063 0.000 0.818 68 E CB 0.123 29.852 29.700 0.049 0.000 0.758 68 E HN 0.577 nan 8.360 nan 0.000 0.467 69 K N 0.153 120.539 120.400 -0.023 0.000 2.323 69 K HA 0.029 4.353 4.320 0.006 0.000 0.197 69 K C 1.906 178.432 176.600 -0.123 0.000 1.043 69 K CA 1.361 57.615 56.287 -0.055 0.000 0.997 69 K CB 0.071 32.541 32.500 -0.051 0.000 0.807 69 K HN 0.014 nan 8.250 nan 0.000 0.497 70 T N -2.708 111.702 114.554 -0.240 0.000 3.044 70 T HA 0.084 4.438 4.350 0.006 0.000 0.250 70 T C 0.714 175.007 174.700 -0.677 0.000 1.081 70 T CA 0.016 61.816 62.100 -0.501 0.000 1.040 70 T CB -0.128 68.291 68.868 -0.748 0.000 0.962 70 T HN 0.234 nan 8.240 nan 0.000 0.506 71 Y N 0.477 120.787 120.300 0.016 0.000 2.610 71 Y HA 0.526 5.080 4.550 0.006 0.000 0.254 71 Y C 1.719 177.632 175.900 0.021 0.000 1.110 71 Y CA -1.191 56.920 58.100 0.018 0.000 1.238 71 Y CB 0.224 38.696 38.460 0.019 0.000 1.322 71 Y HN 0.257 nan 8.280 nan 0.000 0.547 72 G N 2.010 110.876 108.800 0.110 0.000 2.341 72 G HA2 -0.309 3.654 3.960 0.006 0.000 0.292 72 G HA3 -0.309 3.654 3.960 0.006 0.000 0.292 72 G C -0.017 174.942 174.900 0.098 0.000 1.021 72 G CA 0.903 46.052 45.100 0.081 0.000 0.905 72 G HN 0.432 nan 8.290 nan 0.000 0.508 73 I N -4.228 116.418 120.570 0.127 0.000 2.910 73 I HA 0.818 4.992 4.170 0.006 0.000 0.310 73 I C 0.079 176.272 176.117 0.127 0.000 1.043 73 I CA -2.219 59.154 61.300 0.121 0.000 1.053 73 I CB 1.226 39.301 38.000 0.124 0.000 1.242 73 I HN -0.041 nan 8.210 nan 0.000 0.452 74 K N 2.273 122.761 120.400 0.148 0.000 2.218 74 K HA 0.791 5.115 4.320 0.006 0.000 0.276 74 K C -0.659 176.112 176.600 0.286 0.000 1.022 74 K CA -0.479 55.916 56.287 0.179 0.000 0.946 74 K CB 1.268 33.859 32.500 0.152 0.000 1.000 74 K HN 0.884 nan 8.250 nan 0.000 0.468 75 A N 2.679 125.659 122.820 0.267 0.000 2.594 75 A HA 0.644 4.968 4.320 0.006 0.000 0.295 75 A C -1.517 176.243 177.584 0.293 0.000 1.071 75 A CA -0.744 51.469 52.037 0.293 0.000 0.685 75 A CB 1.726 20.824 19.000 0.163 0.000 1.285 75 A HN 0.669 nan 8.150 nan 0.000 0.405 76 K N 0.459 121.063 120.400 0.341 0.000 2.546 76 K HA 0.720 5.043 4.320 0.006 0.000 0.264 76 K C -1.045 175.637 176.600 0.138 0.000 0.937 76 K CA -0.321 56.082 56.287 0.194 0.000 0.833 76 K CB 2.187 34.820 32.500 0.222 0.000 1.378 76 K HN 1.383 nan 8.250 nan 0.000 0.432 77 A N 2.487 125.295 122.820 -0.020 0.000 2.312 77 A HA 0.684 5.007 4.320 0.006 0.000 0.326 77 A C -1.650 175.885 177.584 -0.080 0.000 1.172 77 A CA -0.352 51.743 52.037 0.095 0.000 0.821 77 A CB 0.298 19.387 19.000 0.148 0.000 1.166 77 A HN 0.564 nan 8.150 nan 0.000 0.493 78 Y N 0.259 120.630 120.300 0.117 0.000 2.512 78 Y HA 0.474 5.028 4.550 0.006 0.000 0.348 78 Y C 0.224 175.905 175.900 -0.365 0.000 0.990 78 Y CA -0.793 57.293 58.100 -0.023 0.000 1.033 78 Y CB 2.088 40.518 38.460 -0.049 0.000 1.259 78 Y HN 0.678 nan 8.280 nan 0.000 0.461 79 K N 2.270 122.443 120.400 -0.378 0.000 2.248 79 K HA 0.611 4.934 4.320 0.006 0.000 0.281 79 K C -1.444 174.940 176.600 -0.361 0.000 1.054 79 K CA -0.198 55.567 56.287 -0.870 0.000 0.903 79 K CB 0.576 32.746 32.500 -0.551 0.000 1.077 79 K HN 0.783 nan 8.250 nan 0.000 0.474 80 C N 4.717 123.819 119.300 -0.329 0.000 2.608 80 C HA 0.343 4.807 4.460 0.006 0.000 0.325 80 C C -1.401 173.531 174.990 -0.097 0.000 1.147 80 C CA -0.513 58.415 59.018 -0.149 0.000 1.359 80 C CB 1.445 29.133 27.740 -0.086 0.000 1.912 80 C HN 0.910 nan 8.230 nan 0.000 0.466 81 Q N 4.484 124.251 119.800 -0.056 0.000 2.462 81 Q HA 0.219 4.563 4.340 0.006 0.000 0.247 81 Q C 1.241 177.259 176.000 0.030 0.000 1.044 81 Q CA -0.353 55.442 55.803 -0.014 0.000 0.803 81 Q CB 1.759 30.490 28.738 -0.012 0.000 1.190 81 Q HN 0.874 nan 8.270 nan 0.000 0.507 82 V N -0.038 119.913 119.914 0.061 0.000 2.439 82 V HA -0.356 3.767 4.120 0.006 0.000 0.253 82 V C 1.594 177.835 176.094 0.246 0.000 1.074 82 V CA 2.394 64.771 62.300 0.129 0.000 1.076 82 V CB -0.592 31.295 31.823 0.108 0.000 0.664 82 V HN 0.763 nan 8.190 nan 0.000 0.461 83 D N 0.947 121.454 120.400 0.178 0.000 2.265 83 D HA -0.119 4.525 4.640 0.006 0.000 0.208 83 D C 1.438 177.890 176.300 0.254 0.000 0.977 83 D CA 1.304 55.442 54.000 0.230 0.000 0.871 83 D CB -0.101 40.765 40.800 0.109 0.000 0.925 83 D HN 0.627 nan 8.370 nan 0.000 0.485 84 S N -0.749 115.012 115.700 0.101 0.000 2.433 84 S HA 0.155 4.628 4.470 0.006 0.000 0.310 84 S C 0.336 174.809 174.600 -0.212 0.000 1.097 84 S CA -0.851 57.320 58.200 -0.049 0.000 1.103 84 S CB 0.873 64.051 63.200 -0.037 0.000 0.992 84 S HN 0.136 nan 8.310 nan 0.000 0.469 85 Y N 4.779 124.710 120.300 -0.615 0.000 2.224 85 Y HA -0.059 4.494 4.550 0.006 0.000 0.289 85 Y C 1.870 177.613 175.900 -0.262 0.000 1.146 85 Y CA 2.001 59.744 58.100 -0.595 0.000 1.182 85 Y CB -0.113 38.002 38.460 -0.575 0.000 0.983 85 Y HN 0.706 nan 8.280 nan 0.000 0.524 86 E N -0.457 119.535 120.200 -0.347 0.000 2.110 86 E HA -0.203 4.150 4.350 0.006 0.000 0.193 86 E C 2.511 178.936 176.600 -0.290 0.000 0.988 86 E CA 1.274 57.475 56.400 -0.333 0.000 0.804 86 E CB -0.871 28.733 29.700 -0.160 0.000 0.745 86 E HN 0.403 nan 8.360 nan 0.000 0.458 87 S N -0.230 115.345 115.700 -0.208 0.000 2.382 87 S HA -0.145 4.328 4.470 0.006 0.000 0.228 87 S C 2.117 176.613 174.600 -0.173 0.000 1.027 87 S CA 1.310 59.420 58.200 -0.150 0.000 0.991 87 S CB -0.240 62.902 63.200 -0.095 0.000 0.823 87 S HN 0.373 nan 8.310 nan 0.000 0.469 88 C N 1.006 120.171 119.300 -0.224 0.000 2.475 88 C HA 0.107 4.570 4.460 0.006 0.000 0.279 88 C C 2.591 177.400 174.990 -0.301 0.000 1.322 88 C CA 0.636 59.534 59.018 -0.199 0.000 1.734 88 C CB -1.305 26.353 27.740 -0.135 0.000 2.005 88 C HN 0.744 nan 8.230 nan 0.000 0.495 89 E N 1.367 121.258 120.200 -0.516 0.000 2.110 89 E HA -0.253 4.100 4.350 0.006 0.000 0.193 89 E C 2.184 178.617 176.600 -0.278 0.000 0.988 89 E CA 1.129 57.242 56.400 -0.478 0.000 0.804 89 E CB -0.111 29.188 29.700 -0.669 0.000 0.745 89 E HN 0.619 nan 8.360 nan 0.000 0.458 90 K N 0.261 120.521 120.400 -0.234 0.000 2.103 90 K HA -0.140 4.183 4.320 0.006 0.000 0.204 90 K C 2.267 178.795 176.600 -0.119 0.000 1.052 90 K CA 0.786 56.987 56.287 -0.143 0.000 0.945 90 K CB -0.104 32.330 32.500 -0.109 0.000 0.722 90 K HN 0.127 nan 8.250 nan 0.000 0.443 91 L N 0.948 122.088 121.223 -0.138 0.000 2.012 91 L HA -0.151 4.192 4.340 0.006 0.000 0.210 91 L C 1.904 178.649 176.870 -0.207 0.000 1.073 91 L CA 1.597 56.344 54.840 -0.155 0.000 0.748 91 L CB -0.532 41.462 42.059 -0.108 0.000 0.891 91 L HN 0.002 nan 8.230 nan 0.000 0.431 92 V N -0.095 119.714 119.914 -0.175 0.000 2.307 92 V HA -0.272 3.851 4.120 0.006 0.000 0.245 92 V C 2.603 178.579 176.094 -0.197 0.000 1.045 92 V CA 2.116 64.299 62.300 -0.196 0.000 1.024 92 V CB -0.710 30.992 31.823 -0.202 0.000 0.651 92 V HN 0.469 nan 8.190 nan 0.000 0.449 93 K N -0.110 120.198 120.400 -0.153 0.000 2.103 93 K HA -0.206 4.118 4.320 0.006 0.000 0.207 93 K C 1.885 178.447 176.600 -0.062 0.000 1.048 93 K CA 1.774 57.998 56.287 -0.104 0.000 0.930 93 K CB -0.319 32.129 32.500 -0.087 0.000 0.716 93 K HN 0.470 nan 8.250 nan 0.000 0.444 94 D N 0.439 120.810 120.400 -0.048 0.000 2.097 94 D HA -0.109 4.535 4.640 0.006 0.000 0.197 94 D C 2.077 178.429 176.300 0.085 0.000 0.984 94 D CA 0.939 54.975 54.000 0.060 0.000 0.826 94 D CB -0.329 40.579 40.800 0.179 0.000 0.973 94 D HN -0.077 nan 8.370 nan 0.000 0.460 95 V N 1.000 120.829 119.914 -0.141 0.000 2.287 95 V HA -0.215 3.909 4.120 0.006 0.000 0.248 95 V C 2.723 178.889 176.094 0.120 0.000 1.053 95 V CA 1.111 63.364 62.300 -0.078 0.000 1.027 95 V CB -0.624 30.965 31.823 -0.391 0.000 0.646 95 V HN 0.044 nan 8.190 nan 0.000 0.447 96 V N 0.383 120.272 119.914 -0.043 0.000 2.392 96 V HA -0.284 3.839 4.120 0.006 0.000 0.249 96 V C 2.667 178.801 176.094 0.065 0.000 1.059 96 V CA 2.105 64.389 62.300 -0.027 0.000 1.051 96 V CB -1.106 30.622 31.823 -0.157 0.000 0.658 96 V HN 0.580 nan 8.190 nan 0.000 0.455 97 A N -0.577 122.278 122.820 0.057 0.000 2.014 97 A HA -0.174 4.150 4.320 0.006 0.000 0.218 97 A C 1.889 179.510 177.584 0.061 0.000 1.163 97 A CA 1.770 53.840 52.037 0.055 0.000 0.652 97 A CB -0.336 18.690 19.000 0.044 0.000 0.808 97 A HN 0.560 nan 8.150 nan 0.000 0.449 98 D N -1.980 118.492 120.400 0.120 0.000 2.338 98 D HA 0.138 4.782 4.640 0.006 0.000 0.208 98 D C 0.736 176.907 176.300 -0.214 0.000 0.997 98 D CA 0.715 54.710 54.000 -0.008 0.000 0.880 98 D CB -0.001 40.855 40.800 0.095 0.000 0.980 98 D HN 0.526 nan 8.370 nan 0.000 0.509 99 F N -0.942 119.037 119.950 0.049 0.000 2.746 99 F HA 0.326 4.856 4.527 0.006 0.000 0.313 99 F C 1.884 177.709 175.800 0.042 0.000 1.095 99 F CA 0.205 58.232 58.000 0.045 0.000 1.224 99 F CB 1.379 40.404 39.000 0.041 0.000 1.060 99 F HN 0.047 nan 8.300 nan 0.000 0.584 100 G N 0.054 108.967 108.800 0.189 0.000 2.399 100 G HA2 -0.171 3.792 3.960 0.006 0.000 0.216 100 G HA3 -0.171 3.792 3.960 0.006 0.000 0.216 100 G C 0.139 175.143 174.900 0.173 0.000 1.096 100 G CA 0.333 45.520 45.100 0.145 0.000 0.650 100 G HN 0.411 nan 8.290 nan 0.000 0.512 101 Q N -0.055 119.862 119.800 0.195 0.000 2.943 101 Q HA 0.503 4.846 4.340 0.006 0.000 0.305 101 Q C -2.132 173.988 176.000 0.201 0.000 0.873 101 Q CA -0.769 55.196 55.803 0.270 0.000 0.773 101 Q CB 0.235 29.229 28.738 0.426 0.000 1.501 101 Q HN 0.664 nan 8.270 nan 0.000 0.442 102 I N 2.411 123.168 120.570 0.312 0.000 2.378 102 I HA 0.334 4.507 4.170 0.006 0.000 0.291 102 I C 0.283 176.681 176.117 0.468 0.000 0.992 102 I CA -0.313 61.144 61.300 0.261 0.000 1.154 102 I CB 1.295 39.397 38.000 0.171 0.000 1.315 102 I HN 0.685 nan 8.210 nan 0.000 0.448 103 D N 4.261 124.832 120.400 0.285 0.000 2.338 103 D HA 0.251 4.895 4.640 0.006 0.000 0.208 103 D C 0.531 176.940 176.300 0.182 0.000 0.997 103 D CA 0.680 54.793 54.000 0.189 0.000 0.880 103 D CB 1.524 42.381 40.800 0.095 0.000 0.980 103 D HN 0.622 nan 8.370 nan 0.000 0.509 104 A N 0.580 123.560 122.820 0.267 0.000 2.488 104 A HA 0.500 4.823 4.320 0.006 0.000 0.295 104 A C -1.867 175.907 177.584 0.316 0.000 1.045 104 A CA -0.587 51.626 52.037 0.292 0.000 0.703 104 A CB 1.074 20.159 19.000 0.141 0.000 1.271 104 A HN 0.047 nan 8.150 nan 0.000 0.400 105 F N 2.599 122.717 119.950 0.280 0.000 2.467 105 F HA 0.728 5.258 4.527 0.005 0.000 0.336 105 F C -0.947 174.921 175.800 0.114 0.000 1.123 105 F CA -0.745 57.337 58.000 0.137 0.000 0.964 105 F CB 1.312 40.367 39.000 0.091 0.000 1.136 105 F HN 0.379 nan 8.300 nan 0.000 0.447 106 I N 6.220 126.737 120.570 -0.088 0.000 2.359 106 I HA 0.420 4.593 4.170 0.006 0.000 0.284 106 I C 0.129 176.273 176.117 0.045 0.000 1.018 106 I CA -0.259 61.071 61.300 0.050 0.000 1.173 106 I CB 1.165 39.117 38.000 -0.079 0.000 1.326 106 I HN 0.635 nan 8.210 nan 0.000 0.462 107 A N 4.500 127.499 122.820 0.298 0.000 2.351 107 A HA 0.591 4.914 4.320 0.006 0.000 0.257 107 A C 0.505 178.177 177.584 0.147 0.000 1.087 107 A CA -0.063 52.147 52.037 0.289 0.000 0.798 107 A CB 0.210 19.365 19.000 0.259 0.000 1.033 107 A HN 0.704 nan 8.150 nan 0.000 0.488 108 N N -0.039 118.725 118.700 0.107 0.000 2.604 108 N HA 0.226 4.969 4.740 0.006 0.000 0.284 108 N C -0.493 175.056 175.510 0.066 0.000 1.716 108 N CA 0.316 53.414 53.050 0.079 0.000 0.859 108 N CB 0.370 38.881 38.487 0.040 0.000 1.403 108 N HN 0.795 nan 8.380 nan 0.000 0.501 109 A N 0.422 123.279 122.820 0.060 0.000 2.507 109 A HA 0.490 4.813 4.320 0.006 0.000 0.281 109 A C 0.893 178.509 177.584 0.054 0.000 1.154 109 A CA 0.504 52.568 52.037 0.045 0.000 0.828 109 A CB -0.709 18.303 19.000 0.019 0.000 1.069 109 A HN 0.420 nan 8.150 nan 0.000 0.522 110 G N 1.945 110.786 108.800 0.069 0.000 3.205 110 G HA2 0.596 4.560 3.960 0.006 0.000 0.343 110 G HA3 0.596 4.560 3.960 0.006 0.000 0.343 110 G C -0.240 174.722 174.900 0.103 0.000 1.305 110 G CA 0.482 45.646 45.100 0.107 0.000 1.120 110 G HN 1.300 nan 8.290 nan 0.000 0.472 111 A N 2.273 125.182 122.820 0.147 0.000 2.343 111 A HA 0.868 5.191 4.320 0.006 0.000 0.308 111 A C 0.374 178.066 177.584 0.180 0.000 1.092 111 A CA -0.456 51.649 52.037 0.112 0.000 0.751 111 A CB 1.231 20.274 19.000 0.072 0.000 1.203 111 A HN 0.886 nan 8.150 nan 0.000 0.452 112 T N -0.285 114.298 114.554 0.049 0.000 2.897 112 T HA 0.825 5.179 4.350 0.006 0.000 0.278 112 T C 0.350 175.051 174.700 0.002 0.000 0.981 112 T CA 0.027 62.073 62.100 -0.091 0.000 0.973 112 T CB 1.556 70.305 68.868 -0.198 0.000 1.092 112 T HN 1.585 nan 8.240 nan 0.000 0.543 113 A N 0.283 123.080 122.820 -0.039 0.000 2.309 113 A HA 0.731 5.055 4.320 0.006 0.000 0.317 113 A C -0.136 177.466 177.584 0.029 0.000 1.134 113 A CA -0.573 51.489 52.037 0.041 0.000 0.866 113 A CB 0.918 19.966 19.000 0.080 0.000 1.329 113 A HN 0.974 nan 8.150 nan 0.000 0.477 114 D N -1.700 118.734 120.400 0.057 0.000 2.562 114 D HA 0.322 4.966 4.640 0.006 0.000 0.246 114 D C -0.085 176.250 176.300 0.058 0.000 1.347 114 D CA 0.595 54.627 54.000 0.053 0.000 0.800 114 D CB 0.158 40.991 40.800 0.056 0.000 1.111 114 D HN 0.696 nan 8.370 nan 0.000 0.508 115 S N -1.886 113.857 115.700 0.073 0.000 2.656 115 S HA 0.670 5.143 4.470 0.006 0.000 0.265 115 S C 0.165 174.826 174.600 0.102 0.000 1.132 115 S CA -0.806 57.440 58.200 0.076 0.000 0.819 115 S CB 0.600 63.840 63.200 0.067 0.000 1.119 115 S HN 0.242 nan 8.310 nan 0.000 0.476 116 G N -0.086 108.773 108.800 0.098 0.000 2.588 116 G HA2 0.481 4.444 3.960 0.006 0.000 0.281 116 G HA3 0.481 4.444 3.960 0.006 0.000 0.281 116 G C 1.042 176.021 174.900 0.131 0.000 1.236 116 G CA -0.304 44.866 45.100 0.118 0.000 0.969 116 G HN 1.283 nan 8.290 nan 0.000 0.504 117 I N -1.158 119.497 120.570 0.143 0.000 3.001 117 I HA 0.070 4.243 4.170 0.006 0.000 0.268 117 I C 1.629 177.773 176.117 0.044 0.000 1.267 117 I CA 0.900 62.273 61.300 0.122 0.000 1.472 117 I CB -0.836 37.205 38.000 0.067 0.000 1.089 117 I HN 0.237 nan 8.210 nan 0.000 0.468 118 L N 1.324 122.572 121.223 0.041 0.000 2.145 118 L HA 0.061 4.405 4.340 0.006 0.000 0.201 118 L C 2.233 179.118 176.870 0.026 0.000 1.075 118 L CA 1.597 56.449 54.840 0.019 0.000 0.773 118 L CB -0.818 41.253 42.059 0.020 0.000 0.936 118 L HN 0.147 nan 8.230 nan 0.000 0.451 119 D N -0.461 119.963 120.400 0.039 0.000 2.183 119 D HA -0.028 4.616 4.640 0.006 0.000 0.203 119 D C 1.078 177.403 176.300 0.041 0.000 0.969 119 D CA 0.952 54.974 54.000 0.037 0.000 0.842 119 D CB 0.035 40.859 40.800 0.040 0.000 0.957 119 D HN 0.326 nan 8.370 nan 0.000 0.484 120 G N 0.238 109.074 108.800 0.059 0.000 2.599 120 G HA2 0.343 4.307 3.960 0.006 0.000 0.264 120 G HA3 0.343 4.307 3.960 0.006 0.000 0.264 120 G C 0.204 175.135 174.900 0.051 0.000 1.200 120 G CA -0.244 44.897 45.100 0.067 0.000 0.896 120 G HN 0.185 nan 8.290 nan 0.000 0.536 121 S N -1.305 114.422 115.700 0.045 0.000 2.738 121 S HA 0.348 4.821 4.470 0.006 0.000 0.284 121 S C 1.259 175.884 174.600 0.041 0.000 1.146 121 S CA -0.424 57.791 58.200 0.024 0.000 0.997 121 S CB 1.472 64.675 63.200 0.004 0.000 1.081 121 S HN 0.321 nan 8.310 nan 0.000 0.553 122 V N 0.897 120.820 119.914 0.016 0.000 2.515 122 V HA -0.106 4.017 4.120 0.006 0.000 0.250 122 V C 2.724 178.861 176.094 0.072 0.000 1.058 122 V CA 2.098 64.416 62.300 0.029 0.000 1.064 122 V CB -1.179 30.638 31.823 -0.010 0.000 0.675 122 V HN 0.999 nan 8.190 nan 0.000 0.461 123 E N 0.631 120.827 120.200 -0.005 0.000 2.031 123 E HA -0.255 4.099 4.350 0.006 0.000 0.193 123 E C 2.312 178.788 176.600 -0.207 0.000 0.994 123 E CA 1.455 57.787 56.400 -0.114 0.000 0.800 123 E CB -0.240 29.355 29.700 -0.175 0.000 0.752 123 E HN 0.539 nan 8.360 nan 0.000 0.447 124 A N 1.924 124.675 122.820 -0.115 0.000 1.958 124 A HA -0.223 4.100 4.320 0.006 0.000 0.221 124 A C 1.996 179.646 177.584 0.109 0.000 1.178 124 A CA 1.610 53.628 52.037 -0.032 0.000 0.642 124 A CB -1.237 17.796 19.000 0.055 0.000 0.816 124 A HN 0.749 nan 8.150 nan 0.000 0.453 125 W N 1.085 122.374 121.300 -0.018 0.000 2.413 125 W HA -0.144 4.520 4.660 0.007 0.000 0.315 125 W C 1.548 178.094 176.519 0.045 0.000 1.186 125 W CA 1.697 59.056 57.345 0.023 0.000 1.326 125 W CB -0.649 28.817 29.460 0.010 0.000 1.153 125 W HN 0.403 nan 8.180 nan 0.000 0.489 126 N N 0.048 118.932 118.700 0.308 0.000 2.192 126 N HA -0.232 4.511 4.740 0.006 0.000 0.188 126 N C 1.516 177.123 175.510 0.161 0.000 1.013 126 N CA 1.890 55.066 53.050 0.210 0.000 0.863 126 N CB -1.252 37.355 38.487 0.200 0.000 0.990 126 N HN 0.482 nan 8.380 nan 0.000 0.430 127 H N -0.287 118.809 119.070 0.043 0.000 2.290 127 H HA -0.043 4.517 4.556 0.006 0.000 0.298 127 H C 1.914 177.226 175.328 -0.027 0.000 1.087 127 H CA 1.358 57.419 56.048 0.022 0.000 1.291 127 H CB 0.194 29.980 29.762 0.041 0.000 1.369 127 H HN -0.027 nan 8.280 nan 0.000 0.492 128 V N 0.392 120.344 119.914 0.063 0.000 2.295 128 V HA -0.212 3.912 4.120 0.006 0.000 0.246 128 V C 2.488 178.485 176.094 -0.162 0.000 1.049 128 V CA 1.376 63.644 62.300 -0.052 0.000 1.024 128 V CB -0.337 31.425 31.823 -0.102 0.000 0.648 128 V HN 0.240 nan 8.190 nan 0.000 0.447 129 V N -0.361 119.379 119.914 -0.290 0.000 2.515 129 V HA -0.249 3.875 4.120 0.006 0.000 0.250 129 V C 2.415 178.436 176.094 -0.123 0.000 1.058 129 V CA 1.971 64.102 62.300 -0.283 0.000 1.064 129 V CB -0.605 31.002 31.823 -0.360 0.000 0.675 129 V HN 0.530 nan 8.190 nan 0.000 0.461 130 Q N 0.166 119.941 119.800 -0.042 0.000 2.083 130 Q HA -0.109 4.235 4.340 0.006 0.000 0.198 130 Q C 2.003 178.006 176.000 0.004 0.000 0.969 130 Q CA 2.019 57.830 55.803 0.013 0.000 0.838 130 Q CB -0.258 28.530 28.738 0.082 0.000 0.900 130 Q HN 0.486 nan 8.270 nan 0.000 0.436 131 V N 0.493 120.406 119.914 -0.003 0.000 2.379 131 V HA -0.114 4.010 4.120 0.006 0.000 0.243 131 V C 1.436 177.519 176.094 -0.018 0.000 1.035 131 V CA 1.834 64.136 62.300 0.004 0.000 1.035 131 V CB -0.489 31.336 31.823 0.003 0.000 0.673 131 V HN 0.272 nan 8.190 nan 0.000 0.457 132 D N -0.254 120.115 120.400 -0.052 0.000 2.162 132 D HA -0.033 4.611 4.640 0.006 0.000 0.203 132 D C 1.743 177.977 176.300 -0.111 0.000 0.967 132 D CA 0.857 54.804 54.000 -0.087 0.000 0.840 132 D CB 0.092 40.803 40.800 -0.148 0.000 0.972 132 D HN 0.308 nan 8.370 nan 0.000 0.482 133 L N 0.545 121.692 121.223 -0.127 0.000 2.296 133 L HA 0.131 4.475 4.340 0.006 0.000 0.193 133 L C 1.434 178.244 176.870 -0.100 0.000 1.123 133 L CA 1.174 55.939 54.840 -0.125 0.000 0.805 133 L CB -0.756 41.212 42.059 -0.151 0.000 1.004 133 L HN -0.208 nan 8.230 nan 0.000 0.478 134 N N 0.483 119.107 118.700 -0.126 0.000 2.149 134 N HA -0.141 4.603 4.740 0.006 0.000 0.188 134 N C 1.737 177.020 175.510 -0.377 0.000 1.019 134 N CA 1.423 54.355 53.050 -0.196 0.000 0.857 134 N CB -0.923 37.460 38.487 -0.174 0.000 0.997 134 N HN 0.551 nan 8.380 nan 0.000 0.426 135 G N -0.084 108.601 108.800 -0.192 0.000 2.440 135 G HA2 -0.239 3.725 3.960 0.006 0.000 0.218 135 G HA3 -0.239 3.725 3.960 0.006 0.000 0.218 135 G C 1.544 176.432 174.900 -0.019 0.000 1.154 135 G CA 1.500 46.566 45.100 -0.057 0.000 0.767 135 G HN 0.303 nan 8.290 nan 0.000 0.552 136 T N 0.778 115.320 114.554 -0.021 0.000 2.867 136 T HA -0.095 4.258 4.350 0.006 0.000 0.268 136 T C 1.902 176.598 174.700 -0.006 0.000 1.057 136 T CA 1.065 63.166 62.100 0.000 0.000 1.136 136 T CB -0.237 68.623 68.868 -0.014 0.000 0.874 136 T HN 0.313 nan 8.240 nan 0.000 0.466 137 F N 2.256 122.109 119.950 -0.162 0.000 2.146 137 F HA -0.135 4.396 4.527 0.007 0.000 0.298 137 F C 2.296 178.082 175.800 -0.024 0.000 1.096 137 F CA 1.269 59.183 58.000 -0.143 0.000 1.275 137 F CB -0.528 38.345 39.000 -0.212 0.000 1.008 137 F HN 0.169 nan 8.300 nan 0.000 0.480 138 H N -0.231 118.672 119.070 -0.279 0.000 2.319 138 H HA -0.152 4.408 4.556 0.006 0.000 0.299 138 H C 2.635 177.863 175.328 -0.167 0.000 1.092 138 H CA 1.711 57.624 56.048 -0.226 0.000 1.302 138 H CB -1.292 28.517 29.762 0.080 0.000 1.373 138 H HN 0.366 nan 8.280 nan 0.000 0.497 139 C N 0.898 120.161 119.300 -0.061 0.000 2.432 139 C HA -0.061 4.402 4.460 0.006 0.000 0.277 139 C C 3.146 177.840 174.990 -0.492 0.000 1.249 139 C CA 0.857 59.679 59.018 -0.328 0.000 1.725 139 C CB -1.138 26.432 27.740 -0.283 0.000 2.028 139 C HN 0.649 nan 8.230 nan 0.000 0.477 140 A N 0.749 123.401 122.820 -0.280 0.000 1.865 140 A HA -0.264 4.059 4.320 0.006 0.000 0.217 140 A C 2.222 179.826 177.584 0.034 0.000 1.191 140 A CA 2.236 54.222 52.037 -0.085 0.000 0.623 140 A CB -0.690 18.285 19.000 -0.041 0.000 0.826 140 A HN 0.689 nan 8.150 nan 0.000 0.444 141 K N -0.373 119.956 120.400 -0.119 0.000 2.063 141 K HA -0.108 4.216 4.320 0.006 0.000 0.208 141 K C 2.144 178.752 176.600 0.014 0.000 1.048 141 K CA 1.345 57.569 56.287 -0.104 0.000 0.928 141 K CB -0.368 31.873 32.500 -0.432 0.000 0.713 141 K HN 0.361 nan 8.250 nan 0.000 0.442 142 A N 0.867 123.712 122.820 0.043 0.000 1.865 142 A HA -0.144 4.179 4.320 0.006 0.000 0.217 142 A C 2.227 179.717 177.584 -0.158 0.000 1.191 142 A CA 2.101 54.144 52.037 0.009 0.000 0.623 142 A CB -0.835 18.076 19.000 -0.149 0.000 0.826 142 A HN 0.312 nan 8.150 nan 0.000 0.444 143 V N -2.228 117.449 119.914 -0.395 0.000 2.951 143 V HA 0.156 4.280 4.120 0.006 0.000 0.255 143 V C 2.267 177.918 176.094 -0.738 0.000 1.088 143 V CA 1.341 63.287 62.300 -0.590 0.000 1.109 143 V CB -1.478 29.813 31.823 -0.888 0.000 0.724 143 V HN 0.409 nan 8.190 nan 0.000 0.471 144 G N 0.168 108.603 108.800 -0.608 0.000 2.440 144 G HA2 -0.276 3.687 3.960 0.006 0.000 0.218 144 G HA3 -0.276 3.687 3.960 0.006 0.000 0.218 144 G C 1.251 175.773 174.900 -0.631 0.000 1.154 144 G CA 1.417 45.982 45.100 -0.892 0.000 0.767 144 G HN 0.670 nan 8.290 nan 0.000 0.552 145 H N -1.464 117.416 119.070 -0.316 0.000 2.421 145 H HA -0.057 4.502 4.556 0.006 0.000 0.298 145 H C 2.301 177.506 175.328 -0.204 0.000 1.087 145 H CA 1.601 57.505 56.048 -0.241 0.000 1.330 145 H CB -0.065 29.617 29.762 -0.132 0.000 1.388 145 H HN 0.549 nan 8.280 nan 0.000 0.526 146 H N -0.190 118.784 119.070 -0.160 0.000 2.284 146 H HA -0.121 4.438 4.556 0.006 0.000 0.304 146 H C 1.619 176.936 175.328 -0.018 0.000 1.069 146 H CA 1.498 57.484 56.048 -0.103 0.000 1.327 146 H CB -0.349 29.336 29.762 -0.128 0.000 1.387 146 H HN 0.143 nan 8.280 nan 0.000 0.498 147 F N 1.422 121.265 119.950 -0.178 0.000 2.087 147 F HA -0.201 4.329 4.527 0.005 0.000 0.299 147 F C 2.627 178.208 175.800 -0.364 0.000 1.100 147 F CA 1.742 59.631 58.000 -0.185 0.000 1.226 147 F CB -1.009 37.967 39.000 -0.040 0.000 0.983 147 F HN 0.243 nan 8.300 nan 0.000 0.479 148 K N 0.078 120.119 120.400 -0.598 0.000 2.026 148 K HA -0.176 4.147 4.320 0.006 0.000 0.208 148 K C 2.027 178.310 176.600 -0.527 0.000 1.048 148 K CA 1.396 56.983 56.287 -1.166 0.000 0.929 148 K CB -0.051 31.672 32.500 -1.296 0.000 0.713 148 K HN 0.046 nan 8.250 nan 0.000 0.439 149 E N 0.309 120.301 120.200 -0.347 0.000 2.153 149 E HA -0.175 4.179 4.350 0.006 0.000 0.194 149 E C 2.082 178.558 176.600 -0.207 0.000 0.988 149 E CA 1.016 57.278 56.400 -0.229 0.000 0.811 149 E CB 0.073 29.673 29.700 -0.167 0.000 0.746 149 E HN 0.283 nan 8.360 nan 0.000 0.466 150 R N -1.106 119.247 120.500 -0.244 0.000 2.100 150 R HA -0.003 4.340 4.340 0.006 0.000 0.220 150 R C 1.412 177.648 176.300 -0.108 0.000 1.091 150 R CA 0.937 56.926 56.100 -0.185 0.000 0.986 150 R CB 0.290 30.450 30.300 -0.234 0.000 0.888 150 R HN 0.295 nan 8.270 nan 0.000 0.444 151 G N 0.592 109.338 108.800 -0.091 0.000 2.159 151 G HA2 -0.206 3.757 3.960 0.006 0.000 0.227 151 G HA3 -0.206 3.757 3.960 0.006 0.000 0.227 151 G C 0.107 175.026 174.900 0.031 0.000 0.986 151 G CA 0.380 45.473 45.100 -0.011 0.000 0.651 151 G HN 0.395 nan 8.290 nan 0.000 0.523 152 T N -1.339 113.206 114.554 -0.015 0.000 2.754 152 T HA 0.952 5.305 4.350 0.006 0.000 0.296 152 T C 0.156 174.651 174.700 -0.341 0.000 1.205 152 T CA 0.184 62.223 62.100 -0.101 0.000 1.009 152 T CB 2.095 70.904 68.868 -0.098 0.000 1.368 152 T HN 2.066 nan 8.240 nan 0.000 0.509 153 G N -0.123 108.350 108.800 -0.546 0.000 2.321 153 G HA2 0.411 4.375 3.960 0.006 0.000 0.339 153 G HA3 0.411 4.375 3.960 0.006 0.000 0.339 153 G C -1.310 173.123 174.900 -0.778 0.000 1.518 153 G CA -0.244 44.053 45.100 -1.337 0.000 0.994 153 G HN 0.932 nan 8.290 nan 0.000 0.668 154 S N -0.509 114.851 115.700 -0.567 0.000 2.736 154 S HA 0.594 5.068 4.470 0.006 0.000 0.285 154 S C -1.169 173.596 174.600 0.275 0.000 1.163 154 S CA -0.562 57.608 58.200 -0.049 0.000 1.025 154 S CB 1.147 64.347 63.200 0.001 0.000 1.030 154 S HN 1.642 nan 8.310 nan 0.000 0.486 155 L N 6.531 127.963 121.223 0.350 0.000 2.287 155 L HA 0.746 5.089 4.340 0.006 0.000 0.287 155 L C -1.240 175.739 176.870 0.183 0.000 1.022 155 L CA -0.308 54.770 54.840 0.397 0.000 0.814 155 L CB 1.448 43.776 42.059 0.449 0.000 1.217 155 L HN 0.437 nan 8.230 nan 0.000 0.420 156 V N 7.093 127.134 119.914 0.210 0.000 2.326 156 V HA 0.381 4.505 4.120 0.006 0.000 0.281 156 V C 0.129 176.309 176.094 0.142 0.000 1.015 156 V CA -0.561 61.811 62.300 0.121 0.000 0.823 156 V CB 1.023 32.989 31.823 0.238 0.000 1.009 156 V HN 0.764 nan 8.190 nan 0.000 0.436 157 I N 2.211 122.804 120.570 0.038 0.000 2.385 157 I HA 0.537 4.711 4.170 0.006 0.000 0.294 157 I C 0.266 176.412 176.117 0.047 0.000 0.988 157 I CA 0.287 61.620 61.300 0.054 0.000 1.265 157 I CB 1.740 39.732 38.000 -0.014 0.000 1.388 157 I HN 0.468 nan 8.210 nan 0.000 0.480 158 T N 7.582 122.196 114.554 0.100 0.000 2.863 158 T HA 0.501 4.854 4.350 0.006 0.000 0.299 158 T C 0.698 175.410 174.700 0.021 0.000 0.973 158 T CA -0.079 62.081 62.100 0.099 0.000 0.994 158 T CB 0.773 69.751 68.868 0.183 0.000 0.961 158 T HN 0.822 nan 8.240 nan 0.000 0.552 159 A N 3.233 126.042 122.820 -0.019 0.000 3.988 159 A HA 0.867 5.190 4.320 0.006 0.000 0.172 159 A C 0.759 178.310 177.584 -0.054 0.000 1.739 159 A CA -0.234 51.766 52.037 -0.062 0.000 1.323 159 A CB 0.012 18.973 19.000 -0.065 0.000 1.178 159 A HN 0.787 nan 8.150 nan 0.000 0.402 160 S N -3.257 112.424 115.700 -0.032 0.000 2.744 160 S HA 0.184 4.657 4.470 0.006 0.000 0.284 160 S C 0.351 174.977 174.600 0.043 0.000 0.979 160 S CA 0.251 58.440 58.200 -0.018 0.000 0.870 160 S CB -0.377 62.810 63.200 -0.022 0.000 1.094 160 S HN 1.304 nan 8.310 nan 0.000 0.458 161 M N 2.040 121.628 119.600 -0.021 0.000 2.446 161 M HA 0.110 4.593 4.480 0.006 0.000 0.263 161 M C 1.187 177.520 176.300 0.054 0.000 1.066 161 M CA 1.999 57.302 55.300 0.005 0.000 1.087 161 M CB -0.559 31.938 32.600 -0.171 0.000 1.406 161 M HN 0.357 nan 8.290 nan 0.000 0.459 162 S N 0.944 116.645 115.700 0.002 0.000 2.555 162 S HA 0.072 4.545 4.470 0.006 0.000 0.230 162 S C 1.756 176.360 174.600 0.007 0.000 0.978 162 S CA 0.917 59.136 58.200 0.032 0.000 0.934 162 S CB -0.342 62.950 63.200 0.153 0.000 0.766 162 S HN 0.812 nan 8.310 nan 0.000 0.533 163 G N -0.435 108.356 108.800 -0.016 0.000 2.939 163 G HA2 0.026 3.989 3.960 0.006 0.000 0.210 163 G HA3 0.026 3.989 3.960 0.006 0.000 0.210 163 G C 0.974 175.774 174.900 -0.165 0.000 1.160 163 G CA -0.022 45.009 45.100 -0.116 0.000 0.770 163 G HN 0.504 nan 8.290 nan 0.000 0.543 164 H N -0.421 118.627 119.070 -0.036 0.000 2.430 164 H HA 0.223 4.782 4.556 0.005 0.000 0.297 164 H C 0.790 176.124 175.328 0.011 0.000 1.016 164 H CA 0.718 56.757 56.048 -0.015 0.000 1.294 164 H CB 0.777 30.534 29.762 -0.009 0.000 1.465 164 H HN 0.431 nan 8.280 nan 0.000 0.547 165 I N -1.547 119.123 120.570 0.167 0.000 3.294 165 I HA 0.675 4.849 4.170 0.006 0.000 0.311 165 I C -0.656 175.533 176.117 0.120 0.000 1.111 165 I CA -1.636 59.747 61.300 0.139 0.000 0.976 165 I CB 1.585 39.699 38.000 0.190 0.000 1.260 165 I HN -0.090 nan 8.210 nan 0.000 0.474 166 A N 1.828 124.734 122.820 0.143 0.000 2.285 166 A HA 0.679 5.002 4.320 0.006 0.000 0.310 166 A C -0.808 176.898 177.584 0.205 0.000 1.266 166 A CA -0.596 51.531 52.037 0.151 0.000 0.832 166 A CB -0.702 18.385 19.000 0.145 0.000 1.163 166 A HN 0.753 nan 8.150 nan 0.000 0.499 167 N N 1.419 120.221 118.700 0.170 0.000 2.356 167 N HA 0.093 4.836 4.740 0.006 0.000 0.252 167 N C 0.402 176.110 175.510 0.331 0.000 1.241 167 N CA 0.255 53.437 53.050 0.220 0.000 0.861 167 N CB 0.238 38.793 38.487 0.113 0.000 1.075 167 N HN 0.715 nan 8.380 nan 0.000 0.461 168 F N 4.710 124.814 119.950 0.257 0.000 2.049 168 F HA 0.096 4.624 4.527 0.002 0.000 0.288 168 F C -0.547 175.378 175.800 0.208 0.000 1.141 168 F CA 0.217 58.348 58.000 0.218 0.000 1.165 168 F CB -0.721 38.409 39.000 0.217 0.000 1.012 168 F HN 0.437 nan 8.300 nan 0.000 0.475 169 P HA -0.260 nan 4.420 nan 0.000 0.209 169 P C -0.610 176.530 177.300 -0.265 0.000 1.080 169 P CA 1.656 64.426 63.100 -0.550 0.000 0.971 169 P CB -0.659 30.978 31.700 -0.105 0.000 0.768 170 Q N 0.440 120.242 119.800 0.002 0.000 2.259 170 Q HA 0.356 4.700 4.340 0.006 0.000 0.246 170 Q C 0.012 176.058 176.000 0.077 0.000 0.920 170 Q CA -0.408 55.419 55.803 0.041 0.000 0.895 170 Q CB 0.234 29.034 28.738 0.104 0.000 1.220 170 Q HN 0.176 nan 8.270 nan 0.000 0.439 171 E N 2.024 122.264 120.200 0.067 0.000 2.259 171 E HA 0.117 4.471 4.350 0.006 0.000 0.281 171 E C -0.428 176.231 176.600 0.099 0.000 1.027 171 E CA -0.225 56.231 56.400 0.094 0.000 0.838 171 E CB 0.972 30.724 29.700 0.087 0.000 1.066 171 E HN 0.791 nan 8.360 nan 0.000 0.401 172 Q N 0.327 120.199 119.800 0.120 0.000 2.354 172 Q HA 0.207 4.551 4.340 0.006 0.000 0.276 172 Q C 0.235 176.332 176.000 0.162 0.000 0.774 172 Q CA -0.167 55.712 55.803 0.127 0.000 1.046 172 Q CB -0.399 28.389 28.738 0.083 0.000 1.381 172 Q HN 0.181 nan 8.270 nan 0.000 0.378 173 T N 0.723 115.381 114.554 0.173 0.000 2.737 173 T HA -0.263 4.090 4.350 0.006 0.000 0.269 173 T C 2.026 176.811 174.700 0.142 0.000 1.040 173 T CA 2.489 64.702 62.100 0.189 0.000 1.142 173 T CB -0.118 68.896 68.868 0.242 0.000 0.861 173 T HN 0.669 nan 8.240 nan 0.000 0.456 174 S N 0.557 116.320 115.700 0.106 0.000 2.370 174 S HA -0.199 4.274 4.470 0.006 0.000 0.226 174 S C 1.918 176.357 174.600 -0.268 0.000 1.033 174 S CA 1.266 59.259 58.200 -0.346 0.000 1.011 174 S CB -0.878 62.166 63.200 -0.260 0.000 0.852 174 S HN 0.647 nan 8.310 nan 0.000 0.457 175 Y N 3.273 123.476 120.300 -0.162 0.000 2.184 175 Y HA -0.016 4.536 4.550 0.004 0.000 0.290 175 Y C 2.146 177.979 175.900 -0.112 0.000 1.129 175 Y CA 1.810 59.833 58.100 -0.129 0.000 1.144 175 Y CB -0.592 37.829 38.460 -0.064 0.000 0.995 175 Y HN 0.220 nan 8.280 nan 0.000 0.513 176 N N 0.053 118.796 118.700 0.071 0.000 2.069 176 N HA -0.189 4.554 4.740 0.006 0.000 0.191 176 N C 2.004 177.450 175.510 -0.106 0.000 1.031 176 N CA 1.788 54.833 53.050 -0.010 0.000 0.852 176 N CB -0.897 37.637 38.487 0.080 0.000 1.018 176 N HN 0.302 nan 8.380 nan 0.000 0.423 177 V N 1.643 121.504 119.914 -0.088 0.000 2.287 177 V HA -0.235 3.888 4.120 0.006 0.000 0.248 177 V C 2.431 178.417 176.094 -0.181 0.000 1.053 177 V CA 1.889 64.135 62.300 -0.090 0.000 1.027 177 V CB -1.084 30.731 31.823 -0.013 0.000 0.646 177 V HN 0.335 nan 8.190 nan 0.000 0.447 178 A N -0.395 122.252 122.820 -0.287 0.000 1.892 178 A HA -0.255 4.068 4.320 0.006 0.000 0.218 178 A C 2.272 179.688 177.584 -0.280 0.000 1.188 178 A CA 1.980 53.839 52.037 -0.297 0.000 0.631 178 A CB -0.497 18.292 19.000 -0.351 0.000 0.822 178 A HN 0.414 nan 8.150 nan 0.000 0.447 179 K N -0.227 119.954 120.400 -0.366 0.000 2.097 179 K HA -0.032 4.292 4.320 0.006 0.000 0.206 179 K C 2.241 178.712 176.600 -0.215 0.000 1.049 179 K CA 1.321 57.412 56.287 -0.326 0.000 0.933 179 K CB -0.830 31.418 32.500 -0.420 0.000 0.717 179 K HN 0.484 nan 8.250 nan 0.000 0.442 180 A N 0.860 123.566 122.820 -0.189 0.000 1.898 180 A HA -0.057 4.266 4.320 0.006 0.000 0.216 180 A C 2.479 179.984 177.584 -0.132 0.000 1.181 180 A CA 1.975 53.911 52.037 -0.168 0.000 0.620 180 A CB -1.066 17.851 19.000 -0.138 0.000 0.819 180 A HN 0.366 nan 8.150 nan 0.000 0.442 181 G N -1.132 107.598 108.800 -0.117 0.000 2.450 181 G HA2 -0.254 3.710 3.960 0.006 0.000 0.220 181 G HA3 -0.254 3.710 3.960 0.006 0.000 0.220 181 G C 1.529 176.376 174.900 -0.088 0.000 1.130 181 G CA 1.263 46.313 45.100 -0.082 0.000 0.760 181 G HN 0.512 nan 8.290 nan 0.000 0.557 182 C N 0.197 119.425 119.300 -0.121 0.000 2.446 182 C HA 0.085 4.549 4.460 0.006 0.000 0.277 182 C C 2.843 177.767 174.990 -0.110 0.000 1.275 182 C CA 0.371 59.319 59.018 -0.117 0.000 1.727 182 C CB -0.849 26.813 27.740 -0.130 0.000 2.010 182 C HN 0.495 nan 8.230 nan 0.000 0.486 183 I N -0.470 120.031 120.570 -0.114 0.000 2.179 183 I HA -0.272 3.902 4.170 0.006 0.000 0.242 183 I C 2.615 178.697 176.117 -0.058 0.000 1.088 183 I CA 1.813 63.047 61.300 -0.110 0.000 1.357 183 I CB -0.823 37.069 38.000 -0.181 0.000 1.051 183 I HN 0.543 nan 8.210 nan 0.000 0.409 184 H N 0.542 119.517 119.070 -0.158 0.000 2.428 184 H HA -0.139 4.421 4.556 0.007 0.000 0.296 184 H C 2.357 177.593 175.328 -0.152 0.000 1.062 184 H CA 1.070 57.032 56.048 -0.144 0.000 1.350 184 H CB 0.198 29.884 29.762 -0.127 0.000 1.403 184 H HN 0.268 nan 8.280 nan 0.000 0.533 185 M N 0.244 119.755 119.600 -0.148 0.000 2.267 185 M HA -0.149 4.334 4.480 0.006 0.000 0.263 185 M C 2.297 178.431 176.300 -0.277 0.000 1.063 185 M CA 1.500 56.667 55.300 -0.221 0.000 1.090 185 M CB -0.068 32.439 32.600 -0.154 0.000 1.392 185 M HN 0.344 nan 8.290 nan 0.000 0.422 186 A N 0.556 123.238 122.820 -0.231 0.000 1.929 186 A HA -0.110 4.214 4.320 0.006 0.000 0.216 186 A C 2.049 179.469 177.584 -0.273 0.000 1.176 186 A CA 1.223 53.109 52.037 -0.252 0.000 0.628 186 A CB -0.432 18.447 19.000 -0.203 0.000 0.816 186 A HN 0.565 nan 8.150 nan 0.000 0.444 187 R N -0.858 119.496 120.500 -0.244 0.000 2.073 187 R HA -0.038 4.305 4.340 0.006 0.000 0.229 187 R C 2.547 178.662 176.300 -0.308 0.000 1.120 187 R CA 1.305 57.268 56.100 -0.229 0.000 0.967 187 R CB -0.481 29.735 30.300 -0.140 0.000 0.862 187 R HN 0.484 nan 8.270 nan 0.000 0.436 188 S N 0.998 116.441 115.700 -0.429 0.000 2.368 188 S HA -0.029 4.445 4.470 0.006 0.000 0.225 188 S C 1.906 176.284 174.600 -0.370 0.000 1.030 188 S CA 0.955 58.906 58.200 -0.414 0.000 0.999 188 S CB -0.046 62.868 63.200 -0.477 0.000 0.844 188 S HN 0.202 nan 8.310 nan 0.000 0.459 189 L N 0.792 121.735 121.223 -0.467 0.000 2.240 189 L HA 0.053 4.396 4.340 0.006 0.000 0.211 189 L C 2.801 179.283 176.870 -0.646 0.000 1.106 189 L CA 0.871 55.276 54.840 -0.726 0.000 0.793 189 L CB -0.600 40.842 42.059 -1.030 0.000 0.927 189 L HN 0.373 nan 8.230 nan 0.000 0.446 190 A N 0.510 123.078 122.820 -0.420 0.000 1.972 190 A HA -0.267 4.056 4.320 0.006 0.000 0.219 190 A C 2.019 179.474 177.584 -0.214 0.000 1.169 190 A CA 2.252 54.122 52.037 -0.278 0.000 0.635 190 A CB -0.634 18.236 19.000 -0.217 0.000 0.810 190 A HN 0.490 nan 8.150 nan 0.000 0.446 191 N N -0.488 118.086 118.700 -0.210 0.000 2.300 191 N HA -0.119 4.624 4.740 0.006 0.000 0.179 191 N C 1.704 177.158 175.510 -0.094 0.000 1.016 191 N CA 1.467 54.435 53.050 -0.138 0.000 0.876 191 N CB -0.235 38.176 38.487 -0.127 0.000 0.979 191 N HN 0.598 nan 8.380 nan 0.000 0.432 192 E N -1.317 118.811 120.200 -0.120 0.000 2.152 192 E HA -0.105 4.249 4.350 0.006 0.000 0.192 192 E C 0.113 176.841 176.600 0.214 0.000 0.983 192 E CA 0.717 57.137 56.400 0.032 0.000 0.818 192 E CB 0.006 29.713 29.700 0.012 0.000 0.758 192 E HN 0.455 nan 8.360 nan 0.000 0.467 193 W N 1.635 122.743 121.300 -0.320 0.000 3.194 193 W HA 0.201 4.865 4.660 0.007 0.000 0.408 193 W C 1.244 177.337 176.519 -0.710 0.000 1.072 193 W CA -0.589 56.248 57.345 -0.847 0.000 1.953 193 W CB -0.391 28.512 29.460 -0.929 0.000 1.091 193 W HN 0.145 nan 8.180 nan 0.000 0.699 194 R N -0.498 119.914 120.500 -0.147 0.000 2.341 194 R HA -0.100 4.243 4.340 0.006 0.000 0.213 194 R C 0.293 176.552 176.300 -0.069 0.000 1.082 194 R CA 1.466 57.503 56.100 -0.106 0.000 1.017 194 R CB -0.185 30.080 30.300 -0.058 0.000 0.860 194 R HN -0.085 nan 8.270 nan 0.000 0.473 195 D N -0.342 120.031 120.400 -0.045 0.000 2.407 195 D HA 0.081 4.724 4.640 0.006 0.000 0.208 195 D C 0.481 176.890 176.300 0.183 0.000 1.083 195 D CA 0.343 54.401 54.000 0.097 0.000 0.844 195 D CB 0.430 41.349 40.800 0.198 0.000 0.967 195 D HN 0.501 nan 8.370 nan 0.000 0.506 196 F N -1.918 118.040 119.950 0.014 0.000 2.953 196 F HA 0.656 5.186 4.527 0.006 0.000 0.382 196 F C -0.070 175.695 175.800 -0.058 0.000 0.965 196 F CA -0.726 57.252 58.000 -0.037 0.000 1.081 196 F CB 0.436 39.391 39.000 -0.076 0.000 1.132 196 F HN -0.111 nan 8.300 nan 0.000 0.567 197 A N 0.935 123.557 122.820 -0.330 0.000 2.612 197 A HA 0.832 5.155 4.320 0.006 0.000 0.293 197 A C -1.117 176.417 177.584 -0.083 0.000 1.075 197 A CA -1.007 50.928 52.037 -0.170 0.000 0.680 197 A CB 1.341 20.322 19.000 -0.032 0.000 1.279 197 A HN 0.240 nan 8.150 nan 0.000 0.411 198 R N -0.387 120.085 120.500 -0.046 0.000 2.598 198 R HA 0.745 5.089 4.340 0.006 0.000 0.279 198 R C -1.231 175.077 176.300 0.014 0.000 0.984 198 R CA -0.608 55.471 56.100 -0.035 0.000 0.999 198 R CB 1.997 32.275 30.300 -0.037 0.000 1.114 198 R HN 0.441 nan 8.270 nan 0.000 0.493 199 V N 2.340 122.212 119.914 -0.071 0.000 2.668 199 V HA 0.443 4.566 4.120 0.006 0.000 0.304 199 V C -0.790 175.184 176.094 -0.198 0.000 1.071 199 V CA -0.947 61.282 62.300 -0.120 0.000 0.894 199 V CB 1.843 33.510 31.823 -0.259 0.000 1.008 199 V HN 0.805 nan 8.190 nan 0.000 0.425 200 N N 1.769 120.307 118.700 -0.271 0.000 2.525 200 N HA 0.707 5.451 4.740 0.006 0.000 0.270 200 N C -1.043 174.172 175.510 -0.492 0.000 1.321 200 N CA -0.514 52.241 53.050 -0.492 0.000 0.797 200 N CB 2.645 40.540 38.487 -0.986 0.000 1.529 200 N HN 0.782 nan 8.380 nan 0.000 0.491 201 S N -0.324 115.088 115.700 -0.481 0.000 2.599 201 S HA 0.757 5.230 4.470 0.006 0.000 0.287 201 S C -0.800 173.665 174.600 -0.225 0.000 1.105 201 S CA -0.713 57.316 58.200 -0.286 0.000 0.899 201 S CB 1.484 64.591 63.200 -0.155 0.000 1.100 201 S HN 0.438 nan 8.310 nan 0.000 0.482 202 I N 1.448 121.951 120.570 -0.112 0.000 2.465 202 I HA 0.404 4.577 4.170 0.006 0.000 0.291 202 I C -0.617 175.478 176.117 -0.036 0.000 1.014 202 I CA -0.618 60.647 61.300 -0.058 0.000 1.093 202 I CB 2.485 40.392 38.000 -0.156 0.000 1.267 202 I HN 0.645 nan 8.210 nan 0.000 0.431 203 S N 6.913 122.604 115.700 -0.015 0.000 2.577 203 S HA 0.420 4.893 4.470 0.006 0.000 0.294 203 S C -2.496 172.066 174.600 -0.062 0.000 1.161 203 S CA -1.211 56.986 58.200 -0.005 0.000 1.143 203 S CB 0.765 64.013 63.200 0.079 0.000 0.991 203 S HN 0.301 nan 8.310 nan 0.000 0.475 204 P HA 0.380 nan 4.420 nan 0.000 0.276 204 P C 0.619 177.827 177.300 -0.153 0.000 1.244 204 P CA -0.216 62.835 63.100 -0.082 0.000 0.801 204 P CB 0.835 32.513 31.700 -0.036 0.000 1.006 205 G N -0.038 108.645 108.800 -0.195 0.000 3.441 205 G HA2 0.182 4.145 3.960 0.006 0.000 0.195 205 G HA3 0.182 4.145 3.960 0.006 0.000 0.195 205 G C -0.980 173.632 174.900 -0.480 0.000 1.633 205 G CA 0.009 44.872 45.100 -0.396 0.000 0.895 205 G HN 0.363 nan 8.290 nan 0.000 0.654 206 Y N 0.693 120.869 120.300 -0.207 0.000 2.595 206 Y HA 0.505 5.057 4.550 0.004 0.000 0.347 206 Y C -0.231 175.644 175.900 -0.042 0.000 1.025 206 Y CA -0.663 57.324 58.100 -0.188 0.000 1.295 206 Y CB 0.366 38.693 38.460 -0.223 0.000 1.147 206 Y HN -0.014 nan 8.280 nan 0.000 0.515 207 I N 2.352 122.981 120.570 0.097 0.000 2.354 207 I HA 0.143 4.316 4.170 0.006 0.000 0.292 207 I C -0.109 176.084 176.117 0.127 0.000 0.989 207 I CA -0.884 60.476 61.300 0.101 0.000 1.188 207 I CB 1.419 39.459 38.000 0.068 0.000 1.342 207 I HN 0.379 nan 8.210 nan 0.000 0.457 208 D N 3.537 124.015 120.400 0.130 0.000 2.352 208 D HA 0.134 4.777 4.640 0.006 0.000 0.245 208 D C 1.052 177.411 176.300 0.097 0.000 1.224 208 D CA -0.029 54.048 54.000 0.129 0.000 0.879 208 D CB 0.746 41.622 40.800 0.127 0.000 1.057 208 D HN 0.692 nan 8.370 nan 0.000 0.491 209 T N 0.734 115.341 114.554 0.089 0.000 3.086 209 T HA 0.327 4.680 4.350 0.006 0.000 0.250 209 T C 1.243 175.976 174.700 0.055 0.000 1.074 209 T CA 0.054 62.194 62.100 0.066 0.000 0.988 209 T CB 0.220 69.121 68.868 0.054 0.000 0.988 209 T HN 0.625 nan 8.240 nan 0.000 0.530 210 G N 1.162 110.003 108.800 0.069 0.000 2.327 210 G HA2 -0.076 3.888 3.960 0.006 0.000 0.159 210 G HA3 -0.076 3.888 3.960 0.006 0.000 0.159 210 G C 0.027 174.967 174.900 0.067 0.000 1.056 210 G CA -0.132 45.007 45.100 0.065 0.000 0.751 210 G HN 0.535 nan 8.290 nan 0.000 0.488 211 L N 0.155 121.436 121.223 0.096 0.000 3.510 211 L HA 0.173 4.517 4.340 0.006 0.000 0.324 211 L C 2.069 179.067 176.870 0.214 0.000 1.307 211 L CA 0.345 55.262 54.840 0.128 0.000 1.011 211 L CB 0.330 42.398 42.059 0.015 0.000 1.422 211 L HN 0.149 nan 8.230 nan 0.000 0.617 212 S N 0.148 115.951 115.700 0.172 0.000 2.387 212 S HA -0.189 4.284 4.470 0.006 0.000 0.230 212 S C 1.288 175.960 174.600 0.120 0.000 1.035 212 S CA 1.760 60.047 58.200 0.144 0.000 1.014 212 S CB -0.097 63.173 63.200 0.117 0.000 0.836 212 S HN 0.483 nan 8.310 nan 0.000 0.466 213 D N 0.622 121.111 120.400 0.149 0.000 2.224 213 D HA 0.020 4.664 4.640 0.006 0.000 0.205 213 D C 1.086 177.388 176.300 0.004 0.000 0.965 213 D CA 0.668 54.699 54.000 0.051 0.000 0.852 213 D CB -0.325 40.482 40.800 0.011 0.000 0.947 213 D HN 0.391 nan 8.370 nan 0.000 0.494 214 F N 0.843 120.796 119.950 0.004 0.000 2.771 214 F HA 0.018 4.548 4.527 0.005 0.000 0.299 214 F C 0.754 176.550 175.800 -0.006 0.000 1.177 214 F CA 0.207 58.210 58.000 0.004 0.000 1.450 214 F CB 0.142 39.154 39.000 0.020 0.000 1.114 214 F HN -0.310 nan 8.300 nan 0.000 0.587 215 V N 0.652 120.630 119.914 0.106 0.000 2.487 215 V HA 0.305 4.428 4.120 0.006 0.000 0.298 215 V C -2.179 173.843 176.094 -0.120 0.000 1.028 215 V CA -2.510 59.792 62.300 0.003 0.000 0.860 215 V CB 1.705 33.540 31.823 0.020 0.000 0.991 215 V HN -0.195 nan 8.190 nan 0.000 0.427 216 P HA -0.038 nan 4.420 nan 0.000 0.255 216 P C 0.699 177.838 177.300 -0.267 0.000 1.161 216 P CA 0.361 63.342 63.100 -0.198 0.000 0.768 216 P CB 0.314 31.891 31.700 -0.205 0.000 0.746 217 K N 2.814 123.095 120.400 -0.199 0.000 2.442 217 K HA -0.204 4.119 4.320 0.006 0.000 0.199 217 K C 0.621 177.075 176.600 -0.242 0.000 1.044 217 K CA 1.425 57.593 56.287 -0.198 0.000 0.941 217 K CB 0.209 32.636 32.500 -0.122 0.000 0.759 217 K HN 0.361 nan 8.250 nan 0.000 0.472 218 E N -1.447 118.601 120.200 -0.253 0.000 2.364 218 E HA 0.006 4.360 4.350 0.006 0.000 0.196 218 E C 1.480 177.868 176.600 -0.353 0.000 0.990 218 E CA 0.698 56.952 56.400 -0.245 0.000 0.886 218 E CB 0.256 29.851 29.700 -0.174 0.000 0.866 218 E HN 0.096 nan 8.360 nan 0.000 0.493 219 T N 0.994 115.257 114.554 -0.486 0.000 2.942 219 T HA -0.073 4.280 4.350 0.006 0.000 0.265 219 T C 1.603 175.576 174.700 -1.212 0.000 1.062 219 T CA 0.848 62.517 62.100 -0.719 0.000 1.139 219 T CB -0.054 68.385 68.868 -0.713 0.000 0.883 219 T HN 0.156 nan 8.240 nan 0.000 0.468 220 Q N 0.922 120.051 119.800 -1.118 0.000 2.119 220 Q HA -0.096 4.247 4.340 0.006 0.000 0.201 220 Q C 2.471 177.946 176.000 -0.875 0.000 0.972 220 Q CA 1.028 56.136 55.803 -1.158 0.000 0.847 220 Q CB -0.205 28.071 28.738 -0.770 0.000 0.903 220 Q HN 0.606 nan 8.270 nan 0.000 0.433 221 Q N 0.425 119.884 119.800 -0.568 0.000 2.077 221 Q HA -0.213 4.131 4.340 0.006 0.000 0.206 221 Q C 2.124 178.025 176.000 -0.164 0.000 0.989 221 Q CA 1.214 56.839 55.803 -0.297 0.000 0.853 221 Q CB -0.212 28.422 28.738 -0.174 0.000 0.907 221 Q HN 0.237 nan 8.270 nan 0.000 0.418 222 L N -0.196 120.909 121.223 -0.197 0.000 2.046 222 L HA -0.177 4.166 4.340 0.006 0.000 0.208 222 L C 1.854 178.825 176.870 0.170 0.000 1.077 222 L CA 1.641 56.475 54.840 -0.011 0.000 0.747 222 L CB -0.561 41.480 42.059 -0.030 0.000 0.896 222 L HN 0.335 nan 8.230 nan 0.000 0.432 223 W N -0.016 121.225 121.300 -0.098 0.000 2.332 223 W HA -0.210 4.452 4.660 0.003 0.000 0.321 223 W C 2.869 179.467 176.519 0.133 0.000 1.219 223 W CA 1.715 59.023 57.345 -0.062 0.000 1.277 223 W CB -1.663 27.506 29.460 -0.485 0.000 1.161 223 W HN 0.418 nan 8.180 nan 0.000 0.476 224 H N -0.524 118.690 119.070 0.240 0.000 2.426 224 H HA -0.167 4.392 4.556 0.006 0.000 0.298 224 H C 2.330 177.747 175.328 0.148 0.000 1.107 224 H CA 1.653 57.800 56.048 0.166 0.000 1.298 224 H CB -0.233 29.586 29.762 0.095 0.000 1.377 224 H HN 0.070 nan 8.280 nan 0.000 0.519 225 S N 0.027 115.883 115.700 0.260 0.000 2.528 225 S HA -0.007 4.467 4.470 0.006 0.000 0.219 225 S C 1.805 176.506 174.600 0.168 0.000 0.985 225 S CA 0.217 58.523 58.200 0.175 0.000 0.914 225 S CB 0.068 63.344 63.200 0.127 0.000 0.776 225 S HN 0.314 nan 8.310 nan 0.000 0.526 226 M N 0.667 120.411 119.600 0.241 0.000 2.492 226 M HA 0.401 4.885 4.480 0.006 0.000 0.255 226 M C -0.212 176.183 176.300 0.160 0.000 1.139 226 M CA 0.304 55.716 55.300 0.187 0.000 1.096 226 M CB 0.095 32.880 32.600 0.308 0.000 1.360 226 M HN 0.207 nan 8.290 nan 0.000 0.480 227 I N 1.595 122.347 120.570 0.303 0.000 2.337 227 I HA 0.091 4.265 4.170 0.006 0.000 0.291 227 I C -1.638 174.571 176.117 0.154 0.000 1.046 227 I CA -1.807 59.675 61.300 0.304 0.000 1.324 227 I CB 0.761 38.972 38.000 0.352 0.000 1.409 227 I HN -0.147 nan 8.210 nan 0.000 0.494 228 P HA -0.218 nan 4.420 nan 0.000 0.216 228 P C 1.710 179.045 177.300 0.058 0.000 1.157 228 P CA 1.472 64.604 63.100 0.053 0.000 0.880 228 P CB 0.135 31.853 31.700 0.029 0.000 0.791 229 M N -1.688 117.952 119.600 0.066 0.000 2.632 229 M HA 0.047 4.531 4.480 0.006 0.000 0.256 229 M C 0.743 177.073 176.300 0.049 0.000 1.080 229 M CA 1.161 56.491 55.300 0.050 0.000 1.084 229 M CB -0.851 31.777 32.600 0.047 0.000 1.439 229 M HN 0.057 nan 8.290 nan 0.000 0.509 230 G N 2.338 111.184 108.800 0.076 0.000 2.249 230 G HA2 -0.314 3.650 3.960 0.006 0.000 0.273 230 G HA3 -0.314 3.650 3.960 0.006 0.000 0.273 230 G C -0.071 174.832 174.900 0.005 0.000 1.036 230 G CA 0.883 46.024 45.100 0.069 0.000 0.824 230 G HN 0.668 nan 8.290 nan 0.000 0.504 231 R N -1.717 118.788 120.500 0.008 0.000 2.716 231 R HA 0.549 4.892 4.340 0.006 0.000 0.271 231 R C -1.349 174.957 176.300 0.010 0.000 1.028 231 R CA -1.088 54.952 56.100 -0.100 0.000 0.883 231 R CB 0.688 30.945 30.300 -0.072 0.000 1.250 231 R HN -0.030 nan 8.270 nan 0.000 0.465 232 D N 0.292 120.686 120.400 -0.010 0.000 2.357 232 D HA 0.248 4.891 4.640 0.006 0.000 0.242 232 D C 0.146 176.501 176.300 0.091 0.000 1.153 232 D CA 0.469 54.548 54.000 0.132 0.000 0.918 232 D CB 1.282 42.188 40.800 0.178 0.000 1.181 232 D HN 0.624 nan 8.370 nan 0.000 0.435 233 G N -0.054 108.810 108.800 0.106 0.000 2.462 233 G HA2 0.575 4.539 3.960 0.006 0.000 0.319 233 G HA3 0.575 4.539 3.960 0.006 0.000 0.319 233 G C -0.622 174.321 174.900 0.072 0.000 1.171 233 G CA -0.541 44.601 45.100 0.071 0.000 0.920 233 G HN 0.336 nan 8.290 nan 0.000 0.499 234 L N 0.844 122.103 121.223 0.060 0.000 2.329 234 L HA 0.393 4.737 4.340 0.006 0.000 0.279 234 L C 1.599 178.511 176.870 0.069 0.000 1.014 234 L CA -0.983 53.895 54.840 0.063 0.000 0.814 234 L CB 2.097 44.189 42.059 0.054 0.000 1.257 234 L HN 0.682 nan 8.230 nan 0.000 0.424 235 A N 2.971 125.838 122.820 0.078 0.000 1.986 235 A HA -0.217 4.106 4.320 0.006 0.000 0.220 235 A C 2.008 179.653 177.584 0.101 0.000 1.171 235 A CA 2.057 54.152 52.037 0.097 0.000 0.640 235 A CB -0.514 18.539 19.000 0.089 0.000 0.811 235 A HN 0.900 nan 8.150 nan 0.000 0.451 236 K N -0.122 120.325 120.400 0.079 0.000 2.442 236 K HA -0.058 4.266 4.320 0.006 0.000 0.198 236 K C 0.786 177.428 176.600 0.070 0.000 1.042 236 K CA 1.433 57.765 56.287 0.075 0.000 0.958 236 K CB -0.145 32.392 32.500 0.062 0.000 0.766 236 K HN 0.552 nan 8.250 nan 0.000 0.474 237 E N 0.703 120.942 120.200 0.063 0.000 2.437 237 E HA 0.086 4.439 4.350 0.006 0.000 0.189 237 E C 0.859 177.485 176.600 0.043 0.000 1.054 237 E CA -0.011 56.416 56.400 0.044 0.000 0.874 237 E CB 0.169 29.888 29.700 0.032 0.000 1.011 237 E HN 0.356 nan 8.360 nan 0.000 0.474 238 L N 0.275 121.551 121.223 0.088 0.000 2.749 238 L HA 0.084 4.428 4.340 0.006 0.000 0.242 238 L C 2.229 179.220 176.870 0.200 0.000 1.103 238 L CA 0.005 54.898 54.840 0.088 0.000 0.906 238 L CB 0.011 42.162 42.059 0.154 0.000 1.228 238 L HN -0.012 nan 8.230 nan 0.000 0.517 239 K N 1.123 121.659 120.400 0.227 0.000 2.103 239 K HA -0.103 4.220 4.320 0.006 0.000 0.207 239 K C 1.911 178.613 176.600 0.171 0.000 1.048 239 K CA 1.689 58.120 56.287 0.241 0.000 0.930 239 K CB -0.711 31.861 32.500 0.121 0.000 0.716 239 K HN 0.199 nan 8.250 nan 0.000 0.444 240 G N 1.366 110.219 108.800 0.089 0.000 2.446 240 G HA2 -0.264 3.699 3.960 0.006 0.000 0.217 240 G HA3 -0.264 3.699 3.960 0.006 0.000 0.217 240 G C 1.761 176.688 174.900 0.045 0.000 1.168 240 G CA 1.210 46.338 45.100 0.047 0.000 0.771 240 G HN 0.496 nan 8.290 nan 0.000 0.551 241 A N -0.187 122.630 122.820 -0.005 0.000 1.930 241 A HA 0.076 4.400 4.320 0.006 0.000 0.217 241 A C 2.202 179.841 177.584 0.092 0.000 1.175 241 A CA 1.381 53.387 52.037 -0.053 0.000 0.627 241 A CB -0.586 18.343 19.000 -0.119 0.000 0.815 241 A HN 0.461 nan 8.150 nan 0.000 0.443 242 Y N -0.395 119.996 120.300 0.151 0.000 2.114 242 Y HA -0.198 4.356 4.550 0.006 0.000 0.284 242 Y C 2.640 178.622 175.900 0.137 0.000 1.143 242 Y CA 1.427 59.630 58.100 0.172 0.000 1.135 242 Y CB -0.310 38.209 38.460 0.098 0.000 0.980 242 Y HN 0.111 nan 8.280 nan 0.000 0.499 243 V N -0.647 119.415 119.914 0.248 0.000 2.343 243 V HA -0.343 3.780 4.120 0.006 0.000 0.247 243 V C 1.960 178.109 176.094 0.092 0.000 1.051 243 V CA 2.030 64.410 62.300 0.132 0.000 1.036 243 V CB -0.956 30.915 31.823 0.079 0.000 0.654 243 V HN 0.482 nan 8.190 nan 0.000 0.451 244 Y N 0.686 120.957 120.300 -0.049 0.000 2.081 244 Y HA -0.301 4.252 4.550 0.006 0.000 0.280 244 Y C 2.108 177.923 175.900 -0.142 0.000 1.163 244 Y CA 2.033 60.030 58.100 -0.171 0.000 1.135 244 Y CB -0.553 37.682 38.460 -0.375 0.000 0.970 244 Y HN 0.255 nan 8.280 nan 0.000 0.498 245 F N -0.412 119.527 119.950 -0.019 0.000 2.502 245 F HA 0.059 4.590 4.527 0.006 0.000 0.298 245 F C 2.339 178.104 175.800 -0.059 0.000 1.111 245 F CA 0.789 58.734 58.000 -0.091 0.000 1.445 245 F CB -0.819 38.229 39.000 0.079 0.000 1.081 245 F HN 0.205 nan 8.300 nan 0.000 0.558 246 A N -0.846 122.064 122.820 0.151 0.000 1.997 246 A HA 0.105 4.429 4.320 0.006 0.000 0.212 246 A C 1.552 179.152 177.584 0.026 0.000 1.178 246 A CA 0.602 52.704 52.037 0.107 0.000 0.698 246 A CB -0.669 18.404 19.000 0.122 0.000 0.842 246 A HN 0.263 nan 8.150 nan 0.000 0.458 247 S N -0.465 115.221 115.700 -0.023 0.000 2.686 247 S HA 0.315 4.788 4.470 0.006 0.000 0.270 247 S C -0.007 174.551 174.600 -0.071 0.000 1.194 247 S CA -0.028 58.149 58.200 -0.038 0.000 0.990 247 S CB 0.595 63.774 63.200 -0.035 0.000 1.029 247 S HN 0.117 nan 8.310 nan 0.000 0.560 248 D N 0.186 120.570 120.400 -0.027 0.000 2.323 248 D HA 0.351 4.995 4.640 0.006 0.000 0.239 248 D C 1.237 177.518 176.300 -0.032 0.000 1.129 248 D CA 0.433 54.427 54.000 -0.010 0.000 0.865 248 D CB -0.297 40.549 40.800 0.078 0.000 0.913 248 D HN 0.637 nan 8.370 nan 0.000 0.517 249 A N -0.047 122.711 122.820 -0.103 0.000 2.278 249 A HA 0.154 4.478 4.320 0.006 0.000 0.212 249 A C 1.028 178.477 177.584 -0.225 0.000 1.213 249 A CA 0.154 52.133 52.037 -0.097 0.000 0.840 249 A CB 0.055 19.027 19.000 -0.047 0.000 0.866 249 A HN 0.123 nan 8.150 nan 0.000 0.489 250 S N -1.892 113.623 115.700 -0.308 0.000 2.828 250 S HA 0.061 4.535 4.470 0.006 0.000 0.240 250 S C 0.696 175.249 174.600 -0.079 0.000 0.912 250 S CA 0.398 58.414 58.200 -0.306 0.000 1.100 250 S CB -0.972 61.707 63.200 -0.869 0.000 1.271 250 S HN 0.466 nan 8.310 nan 0.000 0.476 251 T N -2.211 112.337 114.554 -0.010 0.000 3.098 251 T HA -0.033 4.320 4.350 0.006 0.000 0.266 251 T C 0.724 175.504 174.700 0.132 0.000 1.145 251 T CA 0.806 62.928 62.100 0.037 0.000 1.092 251 T CB -0.586 68.299 68.868 0.027 0.000 0.908 251 T HN 0.555 nan 8.240 nan 0.000 0.526 252 Y N 1.724 122.024 120.300 -0.002 0.000 2.557 252 Y HA 0.381 4.934 4.550 0.006 0.000 0.247 252 Y C 0.578 176.503 175.900 0.042 0.000 1.164 252 Y CA -0.955 57.154 58.100 0.015 0.000 1.218 252 Y CB 0.565 39.036 38.460 0.019 0.000 1.210 252 Y HN 0.249 nan 8.280 nan 0.000 0.529 253 T N -0.141 114.437 114.554 0.040 0.000 2.772 253 T HA 0.542 4.896 4.350 0.006 0.000 0.288 253 T C -0.698 174.018 174.700 0.027 0.000 0.994 253 T CA -0.191 61.936 62.100 0.045 0.000 0.951 253 T CB 1.087 70.099 68.868 0.239 0.000 0.933 253 T HN 0.154 nan 8.240 nan 0.000 0.447 254 T N 2.445 116.960 114.554 -0.065 0.000 2.993 254 T HA 0.584 4.937 4.350 0.006 0.000 0.312 254 T C 0.832 175.464 174.700 -0.113 0.000 1.115 254 T CA 0.655 62.702 62.100 -0.088 0.000 1.027 254 T CB 0.691 69.488 68.868 -0.118 0.000 1.116 254 T HN 1.756 nan 8.240 nan 0.000 0.464 255 G N 1.997 110.715 108.800 -0.137 0.000 2.136 255 G HA2 0.082 4.045 3.960 0.006 0.000 0.242 255 G HA3 0.082 4.045 3.960 0.006 0.000 0.242 255 G C 0.281 175.124 174.900 -0.095 0.000 0.989 255 G CA 0.232 45.249 45.100 -0.139 0.000 0.682 255 G HN 1.263 nan 8.290 nan 0.000 0.522 256 A N -0.773 122.001 122.820 -0.076 0.000 2.281 256 A HA 0.799 5.122 4.320 0.006 0.000 0.329 256 A C -0.218 177.336 177.584 -0.050 0.000 1.122 256 A CA 0.281 52.312 52.037 -0.009 0.000 0.850 256 A CB 1.238 20.301 19.000 0.105 0.000 1.207 256 A HN 0.577 nan 8.150 nan 0.000 0.495 257 D N -0.725 119.693 120.400 0.029 0.000 2.646 257 D HA 0.502 5.145 4.640 0.006 0.000 0.245 257 D C -1.565 174.797 176.300 0.103 0.000 1.099 257 D CA -0.266 53.755 54.000 0.035 0.000 0.849 257 D CB 1.448 42.297 40.800 0.082 0.000 1.448 257 D HN 0.304 nan 8.370 nan 0.000 0.489 258 L N 4.817 126.108 121.223 0.114 0.000 2.318 258 L HA 0.484 4.827 4.340 0.006 0.000 0.277 258 L C -1.507 175.371 176.870 0.012 0.000 1.008 258 L CA -0.485 54.419 54.840 0.107 0.000 0.846 258 L CB 1.022 43.219 42.059 0.230 0.000 1.220 258 L HN 0.532 nan 8.230 nan 0.000 0.423 259 L N 5.971 127.163 121.223 -0.051 0.000 2.397 259 L HA 0.352 4.696 4.340 0.006 0.000 0.271 259 L C -0.087 176.733 176.870 -0.083 0.000 1.148 259 L CA 0.193 54.962 54.840 -0.117 0.000 0.825 259 L CB 0.733 42.669 42.059 -0.205 0.000 1.117 259 L HN 0.584 nan 8.230 nan 0.000 0.456 260 I N 2.678 123.198 120.570 -0.084 0.000 2.917 260 I HA 0.101 4.274 4.170 0.006 0.000 0.292 260 I C -0.779 175.303 176.117 -0.057 0.000 1.510 260 I CA -0.133 61.130 61.300 -0.061 0.000 0.858 260 I CB 0.693 38.657 38.000 -0.060 0.000 1.862 260 I HN 0.573 nan 8.210 nan 0.000 0.615 261 D N 1.340 121.711 120.400 -0.047 0.000 2.593 261 D HA 0.172 4.815 4.640 0.006 0.000 0.241 261 D C 1.243 177.575 176.300 0.053 0.000 1.257 261 D CA -0.277 53.706 54.000 -0.029 0.000 0.828 261 D CB 0.596 41.366 40.800 -0.050 0.000 1.049 261 D HN 0.435 nan 8.370 nan 0.000 0.490 262 G N 0.231 109.055 108.800 0.040 0.000 2.258 262 G HA2 -0.101 3.862 3.960 0.006 0.000 0.274 262 G HA3 -0.101 3.862 3.960 0.006 0.000 0.274 262 G C 1.219 176.163 174.900 0.074 0.000 1.021 262 G CA 0.545 45.681 45.100 0.061 0.000 0.798 262 G HN 1.460 nan 8.290 nan 0.000 0.507 263 G N -2.151 106.684 108.800 0.058 0.000 2.157 263 G HA2 -0.298 3.665 3.960 0.006 0.000 0.248 263 G HA3 -0.298 3.665 3.960 0.006 0.000 0.248 263 G C 0.875 175.821 174.900 0.076 0.000 0.979 263 G CA 1.215 46.342 45.100 0.046 0.000 0.650 263 G HN 1.429 nan 8.290 nan 0.000 0.529 264 Y N 2.122 122.419 120.300 -0.006 0.000 2.128 264 Y HA -0.157 4.395 4.550 0.004 0.000 0.284 264 Y C 2.989 178.883 175.900 -0.010 0.000 1.154 264 Y CA 3.171 61.276 58.100 0.009 0.000 1.149 264 Y CB -0.263 38.201 38.460 0.007 0.000 0.976 264 Y HN 0.510 nan 8.280 nan 0.000 0.505 265 T N -3.630 111.032 114.554 0.180 0.000 3.308 265 T HA -0.036 4.318 4.350 0.006 0.000 0.255 265 T C 1.490 176.188 174.700 -0.003 0.000 1.162 265 T CA 1.042 63.191 62.100 0.082 0.000 1.031 265 T CB -0.464 68.406 68.868 0.003 0.000 0.973 265 T HN 0.265 nan 8.240 nan 0.000 0.544 266 T N 1.054 115.592 114.554 -0.027 0.000 3.009 266 T HA 0.189 4.543 4.350 0.006 0.000 0.258 266 T C 1.173 175.840 174.700 -0.055 0.000 1.063 266 T CA 0.294 62.373 62.100 -0.035 0.000 1.139 266 T CB 0.130 68.982 68.868 -0.027 0.000 0.890 266 T HN 0.446 nan 8.240 nan 0.000 0.471 267 R N 0.000 120.439 120.500 -0.101 0.000 2.786 267 R HA 0.000 4.343 4.340 0.006 0.000 0.208 267 R CA 0.000 56.034 56.100 -0.109 0.000 0.921 267 R CB 0.000 30.208 30.300 -0.153 0.000 0.687 267 R HN 0.000 nan 8.270 nan 0.000 0.535