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 1xxx_1_G DATA FIRST_RESID 6 DATA SEQUENCE FDVAARLGTL LTAMVTPFSG DGSLDTATAA RLANHLVDQG CDGLVVSGTT DATA SEQUENCE GESPTTTDGE KIELLRAVLE AVGDRARVIA GAGTYDTAHS IRLAKACAAE DATA SEQUENCE GAHGLLVVTP YYSKPPQRGL QAHFTAVADA TELPMLLYDI PGRSAVPIEP DATA SEQUENCE DTIRALASHP NIVGVKDAKA DLHSGAQIMA DTGLAYYSGD DALNLPWLAM DATA SEQUENCE GATGFISVIA HLAAGQLREL LSAFGSGDIA TARKINIAVA PLCNAMSRLG DATA SEQUENCE GVTLSKAGLR LQGIDVGDPR LPQVAATPEQ IDALAADMRA ASVLR 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 6 F HA 0.000 nan 4.527 nan 0.000 0.279 6 F C 0.000 175.802 175.800 0.003 0.000 0.967 6 F CA 0.000 58.003 58.000 0.005 0.000 1.383 6 F CB 0.000 39.006 39.000 0.010 0.000 1.145 7 D N 5.565 125.533 120.400 -0.721 0.000 2.485 7 D HA 0.331 4.971 4.640 0.001 0.000 0.221 7 D C 0.890 176.867 176.300 -0.539 0.000 1.112 7 D CA 0.074 53.805 54.000 -0.448 0.000 0.911 7 D CB 1.430 42.048 40.800 -0.302 0.000 1.019 7 D HN 0.353 nan 8.370 nan 0.000 0.516 8 V N 3.578 123.340 119.914 -0.254 0.000 2.343 8 V HA -0.229 3.892 4.120 0.001 0.000 0.247 8 V C 2.551 178.634 176.094 -0.018 0.000 1.051 8 V CA 1.983 64.261 62.300 -0.036 0.000 1.036 8 V CB -0.721 31.217 31.823 0.192 0.000 0.654 8 V HN 0.618 nan 8.190 nan 0.000 0.451 9 A N 0.125 122.915 122.820 -0.050 0.000 1.917 9 A HA -0.179 4.142 4.320 0.001 0.000 0.219 9 A C 2.384 179.932 177.584 -0.061 0.000 1.182 9 A CA 2.416 54.432 52.037 -0.035 0.000 0.633 9 A CB -0.721 18.239 19.000 -0.067 0.000 0.819 9 A HN 0.596 nan 8.150 nan 0.000 0.448 10 A N -1.301 121.444 122.820 -0.126 0.000 1.930 10 A HA -0.009 4.311 4.320 0.001 0.000 0.215 10 A C 2.222 179.714 177.584 -0.155 0.000 1.176 10 A CA 1.059 53.013 52.037 -0.139 0.000 0.632 10 A CB -0.273 18.630 19.000 -0.162 0.000 0.819 10 A HN 0.363 nan 8.150 nan 0.000 0.445 11 R N -0.759 119.618 120.500 -0.205 0.000 2.161 11 R HA 0.221 4.562 4.340 0.001 0.000 0.213 11 R C 1.497 177.767 176.300 -0.050 0.000 1.055 11 R CA 0.800 56.797 56.100 -0.172 0.000 0.996 11 R CB -0.268 29.843 30.300 -0.316 0.000 0.901 11 R HN 0.535 nan 8.270 nan 0.000 0.456 12 L N -1.678 119.543 121.223 -0.004 0.000 2.685 12 L HA 0.294 4.635 4.340 0.001 0.000 0.235 12 L C 0.777 177.643 176.870 -0.008 0.000 1.070 12 L CA 0.358 55.208 54.840 0.018 0.000 0.888 12 L CB 0.480 42.580 42.059 0.069 0.000 1.203 12 L HN 0.269 nan 8.230 nan 0.000 0.499 13 G N 0.435 109.259 108.800 0.041 0.000 2.462 13 G HA2 -0.156 3.805 3.960 0.001 0.000 0.685 13 G HA3 -0.156 3.805 3.960 0.001 0.000 0.685 13 G C 0.202 175.187 174.900 0.142 0.000 1.295 13 G CA -0.056 45.064 45.100 0.035 0.000 0.941 13 G HN 0.056 nan 8.290 nan 0.000 0.554 14 T N -2.852 111.740 114.554 0.062 0.000 3.028 14 T HA 0.525 4.876 4.350 0.001 0.000 0.250 14 T C 0.531 175.215 174.700 -0.027 0.000 0.979 14 T CA 1.173 63.286 62.100 0.022 0.000 1.004 14 T CB 0.406 69.223 68.868 -0.085 0.000 1.120 14 T HN 1.529 nan 8.240 nan 0.000 0.482 15 L N 2.059 123.265 121.223 -0.028 0.000 2.377 15 L HA 0.727 5.068 4.340 0.001 0.000 0.270 15 L C -1.867 174.998 176.870 -0.008 0.000 0.991 15 L CA -1.217 53.615 54.840 -0.013 0.000 0.851 15 L CB 1.061 43.106 42.059 -0.023 0.000 1.218 15 L HN 0.143 nan 8.230 nan 0.000 0.420 16 L N 3.514 124.736 121.223 -0.003 0.000 2.342 16 L HA 0.688 5.029 4.340 0.001 0.000 0.271 16 L C 0.337 177.163 176.870 -0.074 0.000 1.008 16 L CA -0.246 54.553 54.840 -0.068 0.000 0.818 16 L CB 2.235 44.210 42.059 -0.140 0.000 1.296 16 L HN 0.456 nan 8.230 nan 0.000 0.427 17 T N 1.331 115.808 114.554 -0.128 0.000 2.799 17 T HA 0.502 4.853 4.350 0.001 0.000 0.286 17 T C 0.317 174.908 174.700 -0.181 0.000 0.973 17 T CA -0.497 61.477 62.100 -0.209 0.000 1.035 17 T CB 1.368 70.008 68.868 -0.381 0.000 0.932 17 T HN 0.671 nan 8.240 nan 0.000 0.469 18 A N 4.966 127.703 122.820 -0.138 0.000 2.981 18 A HA 0.299 4.620 4.320 0.001 0.000 0.280 18 A C 0.524 178.121 177.584 0.022 0.000 1.743 18 A CA -0.245 51.755 52.037 -0.062 0.000 1.430 18 A CB -0.777 18.209 19.000 -0.024 0.000 1.085 18 A HN 0.901 nan 8.150 nan 0.000 0.597 19 M N 3.384 122.969 119.600 -0.024 0.000 2.228 19 M HA 0.262 4.742 4.480 0.001 0.000 0.351 19 M C 0.493 176.904 176.300 0.184 0.000 1.233 19 M CA -0.238 55.110 55.300 0.080 0.000 1.129 19 M CB 0.628 33.225 32.600 -0.005 0.000 1.604 19 M HN 0.589 nan 8.290 nan 0.000 0.457 20 V N 2.533 122.648 119.914 0.335 0.000 3.178 20 V HA 0.161 4.282 4.120 0.001 0.000 0.306 20 V C 0.096 176.136 176.094 -0.090 0.000 1.107 20 V CA -0.310 61.986 62.300 -0.006 0.000 1.195 20 V CB 0.266 31.985 31.823 -0.173 0.000 0.993 20 V HN 0.854 nan 8.190 nan 0.000 0.493 21 T N 5.240 119.647 114.554 -0.245 0.000 2.753 21 T HA 0.435 4.786 4.350 0.001 0.000 0.297 21 T C -2.516 171.760 174.700 -0.706 0.000 0.981 21 T CA -0.819 61.059 62.100 -0.371 0.000 0.956 21 T CB 1.076 69.745 68.868 -0.331 0.000 0.936 21 T HN 0.708 nan 8.240 nan 0.000 0.463 22 P HA 0.266 nan 4.420 nan 0.000 0.271 22 P C -0.810 176.258 177.300 -0.388 0.000 1.220 22 P CA -0.117 62.764 63.100 -0.366 0.000 0.768 22 P CB 0.267 31.882 31.700 -0.142 0.000 0.848 23 F N 0.457 120.403 119.950 -0.006 0.000 2.492 23 F HA 0.343 4.871 4.527 0.001 0.000 0.327 23 F C 1.162 176.958 175.800 -0.007 0.000 1.079 23 F CA -0.879 57.117 58.000 -0.006 0.000 0.967 23 F CB 1.363 40.357 39.000 -0.009 0.000 1.169 23 F HN 0.184 nan 8.300 nan 0.000 0.472 24 S N 0.783 116.607 115.700 0.206 0.000 2.606 24 S HA 0.097 4.568 4.470 0.001 0.000 0.257 24 S C 1.412 176.066 174.600 0.090 0.000 1.327 24 S CA -0.089 58.174 58.200 0.105 0.000 0.984 24 S CB 0.868 64.111 63.200 0.071 0.000 0.941 24 S HN 0.932 nan 8.310 nan 0.000 0.576 25 G N 0.857 109.688 108.800 0.052 0.000 2.498 25 G HA2 -0.197 3.764 3.960 0.001 0.000 0.219 25 G HA3 -0.197 3.764 3.960 0.001 0.000 0.219 25 G C 0.764 175.679 174.900 0.025 0.000 1.119 25 G CA 0.923 46.045 45.100 0.037 0.000 0.766 25 G HN 0.837 nan 8.290 nan 0.000 0.552 26 D N -1.040 119.372 120.400 0.020 0.000 2.328 26 D HA 0.222 4.863 4.640 0.001 0.000 0.221 26 D C 1.681 177.964 176.300 -0.028 0.000 1.072 26 D CA 0.525 54.523 54.000 -0.003 0.000 0.850 26 D CB -0.422 40.374 40.800 -0.007 0.000 0.922 26 D HN 0.422 nan 8.370 nan 0.000 0.516 27 G N 0.381 109.175 108.800 -0.009 0.000 2.199 27 G HA2 -0.306 3.654 3.960 0.001 0.000 0.254 27 G HA3 -0.306 3.654 3.960 0.001 0.000 0.254 27 G C 0.476 175.267 174.900 -0.183 0.000 0.982 27 G CA 0.474 45.512 45.100 -0.104 0.000 0.632 27 G HN 0.845 nan 8.290 nan 0.000 0.529 28 S N 0.182 115.856 115.700 -0.043 0.000 2.589 28 S HA 0.602 5.073 4.470 0.001 0.000 0.265 28 S C 0.590 175.281 174.600 0.151 0.000 1.342 28 S CA -0.150 58.045 58.200 -0.008 0.000 1.005 28 S CB 1.747 64.953 63.200 0.009 0.000 0.909 28 S HN 1.477 nan 8.310 nan 0.000 0.555 29 L N 1.519 122.848 121.223 0.177 0.000 2.578 29 L HA 0.239 4.580 4.340 0.001 0.000 0.279 29 L C -0.078 176.891 176.870 0.165 0.000 1.227 29 L CA 0.913 55.914 54.840 0.269 0.000 0.900 29 L CB -0.047 42.116 42.059 0.172 0.000 1.144 29 L HN 0.836 nan 8.230 nan 0.000 0.496 30 D N 2.417 122.900 120.400 0.139 0.000 2.460 30 D HA 0.165 4.806 4.640 0.001 0.000 0.268 30 D C 1.060 177.378 176.300 0.030 0.000 1.153 30 D CA 0.356 54.396 54.000 0.067 0.000 0.929 30 D CB 0.835 41.667 40.800 0.053 0.000 1.015 30 D HN 0.750 nan 8.370 nan 0.000 0.502 31 T N -0.338 114.235 114.554 0.032 0.000 2.904 31 T HA -0.028 4.323 4.350 0.001 0.000 0.267 31 T C 1.917 176.624 174.700 0.011 0.000 1.059 31 T CA 0.831 62.941 62.100 0.018 0.000 1.137 31 T CB 0.014 68.894 68.868 0.021 0.000 0.879 31 T HN 0.189 nan 8.240 nan 0.000 0.467 32 A N 1.888 124.715 122.820 0.013 0.000 1.877 32 A HA -0.059 4.262 4.320 0.001 0.000 0.216 32 A C 2.622 180.209 177.584 0.005 0.000 1.186 32 A CA 2.148 54.191 52.037 0.010 0.000 0.620 32 A CB -1.523 17.483 19.000 0.010 0.000 0.822 32 A HN 0.529 nan 8.150 nan 0.000 0.443 33 T N 0.161 114.716 114.554 0.002 0.000 2.867 33 T HA 0.043 4.394 4.350 0.001 0.000 0.268 33 T C 2.153 176.849 174.700 -0.008 0.000 1.057 33 T CA 1.328 63.424 62.100 -0.006 0.000 1.136 33 T CB -0.359 68.500 68.868 -0.015 0.000 0.874 33 T HN 0.589 nan 8.240 nan 0.000 0.466 34 A N 1.376 124.190 122.820 -0.011 0.000 1.933 34 A HA 0.188 4.509 4.320 0.001 0.000 0.218 34 A C 2.616 180.203 177.584 0.004 0.000 1.175 34 A CA 1.703 53.733 52.037 -0.011 0.000 0.628 34 A CB -0.975 18.015 19.000 -0.017 0.000 0.814 34 A HN 0.498 nan 8.150 nan 0.000 0.444 35 A N -0.213 122.611 122.820 0.006 0.000 1.898 35 A HA -0.135 4.186 4.320 0.001 0.000 0.216 35 A C 2.250 179.846 177.584 0.021 0.000 1.181 35 A CA 1.683 53.727 52.037 0.012 0.000 0.620 35 A CB -0.474 18.532 19.000 0.010 0.000 0.819 35 A HN 0.570 nan 8.150 nan 0.000 0.442 36 R N -0.824 119.688 120.500 0.020 0.000 2.066 36 R HA -0.115 4.226 4.340 0.001 0.000 0.232 36 R C 2.047 178.381 176.300 0.056 0.000 1.131 36 R CA 1.659 57.776 56.100 0.028 0.000 0.955 36 R CB -0.445 29.862 30.300 0.011 0.000 0.851 36 R HN 0.392 nan 8.270 nan 0.000 0.432 37 L N 1.011 122.263 121.223 0.048 0.000 2.012 37 L HA -0.096 4.245 4.340 0.001 0.000 0.210 37 L C 2.328 179.259 176.870 0.103 0.000 1.073 37 L CA 2.241 57.133 54.840 0.087 0.000 0.748 37 L CB -0.931 41.164 42.059 0.060 0.000 0.891 37 L HN 0.304 nan 8.230 nan 0.000 0.431 38 A N -0.532 122.319 122.820 0.051 0.000 1.883 38 A HA -0.251 4.070 4.320 0.001 0.000 0.217 38 A C 2.155 179.757 177.584 0.030 0.000 1.186 38 A CA 1.970 54.023 52.037 0.027 0.000 0.624 38 A CB -0.847 18.160 19.000 0.011 0.000 0.822 38 A HN 0.635 nan 8.150 nan 0.000 0.444 39 N N -1.100 117.627 118.700 0.044 0.000 2.166 39 N HA -0.194 4.547 4.740 0.001 0.000 0.186 39 N C 1.686 177.228 175.510 0.054 0.000 1.019 39 N CA 1.807 54.882 53.050 0.041 0.000 0.856 39 N CB -0.505 38.008 38.487 0.044 0.000 0.993 39 N HN 0.837 nan 8.380 nan 0.000 0.426 40 H N 0.997 120.066 119.070 -0.001 0.000 2.326 40 H HA 0.083 4.640 4.556 0.001 0.000 0.301 40 H C 2.183 177.509 175.328 -0.003 0.000 1.081 40 H CA 1.320 57.369 56.048 0.002 0.000 1.334 40 H CB -0.369 29.397 29.762 0.007 0.000 1.385 40 H HN 0.067 nan 8.280 nan 0.000 0.504 41 L N -0.430 120.718 121.223 -0.124 0.000 2.093 41 L HA -0.130 4.210 4.340 0.001 0.000 0.208 41 L C 2.540 179.318 176.870 -0.153 0.000 1.085 41 L CA 0.952 55.682 54.840 -0.184 0.000 0.755 41 L CB -0.327 41.683 42.059 -0.082 0.000 0.904 41 L HN 0.227 nan 8.230 nan 0.000 0.435 42 V N -0.343 119.516 119.914 -0.091 0.000 2.307 42 V HA -0.268 3.852 4.120 0.001 0.000 0.245 42 V C 2.093 178.140 176.094 -0.078 0.000 1.045 42 V CA 1.822 64.081 62.300 -0.068 0.000 1.024 42 V CB -0.517 31.284 31.823 -0.036 0.000 0.651 42 V HN 0.407 nan 8.190 nan 0.000 0.449 43 D N -0.320 120.030 120.400 -0.084 0.000 2.149 43 D HA -0.168 4.473 4.640 0.001 0.000 0.198 43 D C 2.271 178.506 176.300 -0.107 0.000 0.990 43 D CA 1.012 54.967 54.000 -0.076 0.000 0.839 43 D CB -0.251 40.520 40.800 -0.048 0.000 0.948 43 D HN 0.367 nan 8.370 nan 0.000 0.460 44 Q N -0.846 118.836 119.800 -0.196 0.000 2.436 44 Q HA 0.068 4.409 4.340 0.001 0.000 0.209 44 Q C 1.434 177.374 176.000 -0.099 0.000 0.965 44 Q CA 1.102 56.797 55.803 -0.180 0.000 0.910 44 Q CB 0.634 29.185 28.738 -0.311 0.000 0.980 44 Q HN 0.455 nan 8.270 nan 0.000 0.491 45 G N -0.874 107.875 108.800 -0.085 0.000 2.370 45 G HA2 -0.179 3.782 3.960 0.001 0.000 0.174 45 G HA3 -0.179 3.782 3.960 0.001 0.000 0.174 45 G C 0.114 174.985 174.900 -0.050 0.000 1.002 45 G CA -0.261 44.807 45.100 -0.053 0.000 0.730 45 G HN 0.270 nan 8.290 nan 0.000 0.497 46 C N 2.691 121.953 119.300 -0.063 0.000 2.637 46 C HA 0.477 4.938 4.460 0.001 0.000 0.418 46 C C 1.295 176.256 174.990 -0.049 0.000 1.319 46 C CA 0.630 59.615 59.018 -0.054 0.000 1.949 46 C CB 0.753 28.452 27.740 -0.069 0.000 2.639 46 C HN 0.590 nan 8.230 nan 0.000 0.594 47 D N 0.622 120.996 120.400 -0.043 0.000 2.363 47 D HA 0.301 4.942 4.640 0.001 0.000 0.214 47 D C 0.508 176.784 176.300 -0.040 0.000 1.093 47 D CA 0.076 54.050 54.000 -0.042 0.000 0.837 47 D CB 0.214 40.988 40.800 -0.043 0.000 0.948 47 D HN 0.695 nan 8.370 nan 0.000 0.507 48 G N -0.488 108.286 108.800 -0.043 0.000 2.684 48 G HA2 0.628 4.588 3.960 0.001 0.000 0.290 48 G HA3 0.628 4.588 3.960 0.001 0.000 0.290 48 G C -1.886 172.978 174.900 -0.059 0.000 1.425 48 G CA -0.926 44.148 45.100 -0.043 0.000 0.822 48 G HN 0.098 nan 8.290 nan 0.000 0.482 49 L N 0.009 121.198 121.223 -0.056 0.000 2.445 49 L HA 0.556 4.897 4.340 0.001 0.000 0.262 49 L C -0.656 176.165 176.870 -0.082 0.000 0.974 49 L CA -1.148 53.648 54.840 -0.074 0.000 0.822 49 L CB 2.584 44.611 42.059 -0.053 0.000 1.339 49 L HN 0.311 nan 8.230 nan 0.000 0.409 50 V N 3.139 122.991 119.914 -0.102 0.000 2.370 50 V HA 0.386 4.506 4.120 0.001 0.000 0.279 50 V C 0.000 176.056 176.094 -0.064 0.000 1.029 50 V CA -0.653 61.587 62.300 -0.099 0.000 0.870 50 V CB 1.740 33.480 31.823 -0.138 0.000 0.984 50 V HN 0.489 nan 8.190 nan 0.000 0.451 51 V N 2.158 122.042 119.914 -0.049 0.000 2.547 51 V HA 0.713 4.834 4.120 0.001 0.000 0.299 51 V C 0.471 176.555 176.094 -0.018 0.000 1.040 51 V CA -0.316 61.967 62.300 -0.030 0.000 0.913 51 V CB 1.332 33.138 31.823 -0.028 0.000 0.992 51 V HN 0.977 nan 8.190 nan 0.000 0.449 52 S N 1.647 117.344 115.700 -0.004 0.000 3.698 52 S HA -0.128 4.343 4.470 0.001 0.000 0.338 52 S C 0.776 175.388 174.600 0.018 0.000 1.089 52 S CA 0.742 58.950 58.200 0.012 0.000 0.991 52 S CB -1.809 61.401 63.200 0.017 0.000 0.909 52 S HN 1.875 nan 8.310 nan 0.000 0.485 53 G N 1.030 109.839 108.800 0.015 0.000 2.510 53 G HA2 0.470 4.431 3.960 0.001 0.000 0.280 53 G HA3 0.470 4.431 3.960 0.001 0.000 0.280 53 G C 0.946 175.877 174.900 0.052 0.000 1.386 53 G CA 0.251 45.374 45.100 0.039 0.000 1.047 53 G HN 0.372 nan 8.290 nan 0.000 0.527 54 T N 0.119 114.726 114.554 0.087 0.000 2.684 54 T HA -0.153 4.198 4.350 0.001 0.000 0.267 54 T C 2.543 177.267 174.700 0.039 0.000 1.036 54 T CA 2.101 64.235 62.100 0.058 0.000 1.148 54 T CB -0.554 68.376 68.868 0.103 0.000 0.863 54 T HN 0.426 nan 8.240 nan 0.000 0.436 55 T N 1.136 115.723 114.554 0.055 0.000 2.915 55 T HA 0.047 4.397 4.350 0.001 0.000 0.269 55 T C 2.037 176.749 174.700 0.020 0.000 1.071 55 T CA 1.018 63.145 62.100 0.044 0.000 1.132 55 T CB -0.513 68.410 68.868 0.091 0.000 0.878 55 T HN 0.526 nan 8.240 nan 0.000 0.479 56 G N 0.809 109.623 108.800 0.022 0.000 3.061 56 G HA2 0.104 4.065 3.960 0.001 0.000 0.208 56 G HA3 0.104 4.065 3.960 0.001 0.000 0.208 56 G C 0.143 175.049 174.900 0.010 0.000 1.175 56 G CA -0.229 44.868 45.100 -0.005 0.000 0.812 56 G HN 0.586 nan 8.290 nan 0.000 0.523 57 E N -0.192 120.024 120.200 0.028 0.000 2.440 57 E HA -0.296 4.055 4.350 0.001 0.000 0.246 57 E C 1.907 178.553 176.600 0.077 0.000 1.165 57 E CA 0.239 56.680 56.400 0.067 0.000 0.726 57 E CB -1.549 28.247 29.700 0.160 0.000 1.271 57 E HN 0.659 nan 8.360 nan 0.000 0.397 58 S N -1.024 114.702 115.700 0.043 0.000 2.400 58 S HA -0.197 4.274 4.470 0.001 0.000 0.234 58 S C -0.654 173.958 174.600 0.020 0.000 1.049 58 S CA 1.453 59.675 58.200 0.037 0.000 1.039 58 S CB -0.809 62.408 63.200 0.029 0.000 0.856 58 S HN 0.226 nan 8.310 nan 0.000 0.465 59 P HA 0.011 nan 4.420 nan 0.000 0.220 59 P C 1.415 178.709 177.300 -0.010 0.000 1.148 59 P CA 1.700 64.767 63.100 -0.056 0.000 0.803 59 P CB -0.376 31.247 31.700 -0.127 0.000 0.782 60 T N -5.838 108.728 114.554 0.020 0.000 3.054 60 T HA 0.137 4.488 4.350 0.001 0.000 0.255 60 T C 0.591 175.304 174.700 0.022 0.000 1.035 60 T CA -0.181 61.925 62.100 0.010 0.000 0.941 60 T CB -0.868 67.999 68.868 -0.001 0.000 1.026 60 T HN 0.090 nan 8.240 nan 0.000 0.533 61 T N 1.078 115.677 114.554 0.076 0.000 2.895 61 T HA 0.590 4.941 4.350 0.001 0.000 0.283 61 T C 0.329 175.073 174.700 0.073 0.000 1.014 61 T CA -0.555 61.599 62.100 0.090 0.000 1.037 61 T CB 1.514 70.480 68.868 0.162 0.000 1.006 61 T HN 0.323 nan 8.240 nan 0.000 0.468 62 T N 0.016 114.606 114.554 0.060 0.000 2.828 62 T HA 0.221 4.572 4.350 0.001 0.000 0.290 62 T C 0.703 175.456 174.700 0.087 0.000 1.019 62 T CA -0.537 61.602 62.100 0.064 0.000 1.031 62 T CB 0.332 69.223 68.868 0.038 0.000 1.001 62 T HN 0.521 nan 8.240 nan 0.000 0.531 63 D N 1.606 122.071 120.400 0.108 0.000 2.149 63 D HA -0.072 4.568 4.640 0.001 0.000 0.194 63 D C 2.268 178.611 176.300 0.072 0.000 1.001 63 D CA 1.925 55.993 54.000 0.114 0.000 0.849 63 D CB -0.937 39.940 40.800 0.129 0.000 0.939 63 D HN 0.821 nan 8.370 nan 0.000 0.449 64 G N 0.478 109.311 108.800 0.055 0.000 2.402 64 G HA2 -0.244 3.717 3.960 0.001 0.000 0.216 64 G HA3 -0.244 3.717 3.960 0.001 0.000 0.216 64 G C 1.545 176.472 174.900 0.045 0.000 1.162 64 G CA 0.541 45.666 45.100 0.041 0.000 0.777 64 G HN 0.292 nan 8.290 nan 0.000 0.539 65 E N 0.451 120.683 120.200 0.055 0.000 2.077 65 E HA -0.104 4.247 4.350 0.001 0.000 0.193 65 E C 2.538 179.178 176.600 0.068 0.000 0.989 65 E CA 0.955 57.397 56.400 0.070 0.000 0.800 65 E CB -0.076 29.682 29.700 0.096 0.000 0.746 65 E HN 0.366 nan 8.360 nan 0.000 0.452 66 K N 0.378 120.817 120.400 0.065 0.000 2.063 66 K HA -0.165 4.156 4.320 0.001 0.000 0.208 66 K C 2.076 178.694 176.600 0.030 0.000 1.048 66 K CA 1.053 57.369 56.287 0.048 0.000 0.928 66 K CB -0.059 32.470 32.500 0.048 0.000 0.713 66 K HN 0.113 nan 8.250 nan 0.000 0.442 67 I N 1.386 121.974 120.570 0.031 0.000 2.286 67 I HA -0.179 3.992 4.170 0.001 0.000 0.245 67 I C 2.271 178.397 176.117 0.014 0.000 1.104 67 I CA 1.362 62.673 61.300 0.018 0.000 1.397 67 I CB -0.934 37.078 38.000 0.020 0.000 1.072 67 I HN 0.269 nan 8.210 nan 0.000 0.417 68 E N 0.659 120.873 120.200 0.023 0.000 2.051 68 E HA -0.260 4.090 4.350 0.001 0.000 0.192 68 E C 2.250 178.860 176.600 0.018 0.000 0.991 68 E CA 1.160 57.573 56.400 0.022 0.000 0.799 68 E CB -0.051 29.668 29.700 0.031 0.000 0.748 68 E HN 0.263 nan 8.360 nan 0.000 0.449 69 L N 0.817 122.054 121.223 0.023 0.000 1.994 69 L HA -0.183 4.158 4.340 0.001 0.000 0.208 69 L C 2.321 179.190 176.870 -0.002 0.000 1.071 69 L CA 1.417 56.265 54.840 0.014 0.000 0.745 69 L CB -0.607 41.462 42.059 0.018 0.000 0.892 69 L HN 0.220 nan 8.230 nan 0.000 0.431 70 L N -0.270 120.949 121.223 -0.006 0.000 2.013 70 L HA -0.232 4.108 4.340 0.001 0.000 0.212 70 L C 2.685 179.537 176.870 -0.030 0.000 1.073 70 L CA 1.819 56.645 54.840 -0.025 0.000 0.753 70 L CB -0.843 41.200 42.059 -0.028 0.000 0.890 70 L HN 0.296 nan 8.230 nan 0.000 0.432 71 R N -0.638 119.851 120.500 -0.019 0.000 2.083 71 R HA -0.149 4.192 4.340 0.001 0.000 0.237 71 R C 2.147 178.439 176.300 -0.013 0.000 1.137 71 R CA 1.523 57.612 56.100 -0.018 0.000 0.951 71 R CB -0.579 29.716 30.300 -0.008 0.000 0.851 71 R HN 0.570 nan 8.270 nan 0.000 0.434 72 A N 0.077 122.894 122.820 -0.006 0.000 1.933 72 A HA -0.104 4.217 4.320 0.001 0.000 0.218 72 A C 2.261 179.843 177.584 -0.004 0.000 1.175 72 A CA 1.434 53.470 52.037 -0.001 0.000 0.628 72 A CB -0.320 18.683 19.000 0.004 0.000 0.814 72 A HN 0.191 nan 8.150 nan 0.000 0.444 73 V N -0.307 119.600 119.914 -0.011 0.000 2.488 73 V HA -0.156 3.964 4.120 0.001 0.000 0.246 73 V C 2.480 178.565 176.094 -0.014 0.000 1.046 73 V CA 1.445 63.739 62.300 -0.011 0.000 1.053 73 V CB -0.660 31.153 31.823 -0.016 0.000 0.679 73 V HN 0.543 nan 8.190 nan 0.000 0.458 74 L N 0.202 121.406 121.223 -0.031 0.000 2.012 74 L HA -0.235 4.106 4.340 0.001 0.000 0.210 74 L C 2.667 179.532 176.870 -0.008 0.000 1.073 74 L CA 2.228 57.043 54.840 -0.041 0.000 0.748 74 L CB -0.446 41.564 42.059 -0.082 0.000 0.891 74 L HN 0.440 nan 8.230 nan 0.000 0.431 75 E N 0.227 120.423 120.200 -0.007 0.000 2.077 75 E HA -0.236 4.114 4.350 0.001 0.000 0.193 75 E C 2.063 178.669 176.600 0.009 0.000 0.989 75 E CA 1.490 57.892 56.400 0.003 0.000 0.800 75 E CB -0.067 29.634 29.700 0.001 0.000 0.746 75 E HN 0.405 nan 8.360 nan 0.000 0.452 76 A N 0.148 122.973 122.820 0.008 0.000 1.873 76 A HA -0.078 4.243 4.320 0.001 0.000 0.215 76 A C 2.170 179.764 177.584 0.016 0.000 1.186 76 A CA 2.186 54.230 52.037 0.012 0.000 0.616 76 A CB -0.250 18.757 19.000 0.012 0.000 0.823 76 A HN 0.619 nan 8.150 nan 0.000 0.442 77 V N -4.857 115.070 119.914 0.020 0.000 3.432 77 V HA 0.418 4.538 4.120 0.001 0.000 0.290 77 V C 1.677 177.802 176.094 0.052 0.000 1.591 77 V CA 0.724 63.039 62.300 0.026 0.000 1.069 77 V CB -0.473 31.360 31.823 0.016 0.000 0.892 77 V HN 0.379 nan 8.190 nan 0.000 0.436 78 G N 0.746 109.589 108.800 0.071 0.000 2.462 78 G HA2 -0.199 3.762 3.960 0.001 0.000 0.220 78 G HA3 -0.199 3.762 3.960 0.001 0.000 0.220 78 G C 0.969 175.968 174.900 0.166 0.000 1.121 78 G CA 1.371 46.569 45.100 0.163 0.000 0.758 78 G HN 0.526 nan 8.290 nan 0.000 0.559 79 D N -0.157 120.289 120.400 0.076 0.000 2.317 79 D HA 0.006 4.647 4.640 0.001 0.000 0.211 79 D C 2.368 178.673 176.300 0.008 0.000 0.966 79 D CA 0.614 54.640 54.000 0.042 0.000 0.876 79 D CB 0.101 40.917 40.800 0.027 0.000 0.927 79 D HN 0.648 nan 8.370 nan 0.000 0.519 80 R N -0.903 119.602 120.500 0.007 0.000 2.538 80 R HA 0.599 4.940 4.340 0.001 0.000 0.372 80 R C -0.180 176.105 176.300 -0.025 0.000 0.950 80 R CA -0.307 55.784 56.100 -0.016 0.000 1.168 80 R CB 0.866 31.160 30.300 -0.010 0.000 1.542 80 R HN -0.061 nan 8.270 nan 0.000 0.536 81 A N 1.249 124.061 122.820 -0.012 0.000 2.612 81 A HA 0.677 4.998 4.320 0.001 0.000 0.293 81 A C -1.397 176.196 177.584 0.015 0.000 1.075 81 A CA -1.078 50.951 52.037 -0.014 0.000 0.680 81 A CB 1.337 20.336 19.000 -0.002 0.000 1.279 81 A HN 0.113 nan 8.150 nan 0.000 0.411 82 R N 0.468 120.969 120.500 0.001 0.000 2.297 82 R HA 0.552 4.892 4.340 0.001 0.000 0.308 82 R C -0.933 175.488 176.300 0.202 0.000 1.029 82 R CA -0.593 55.566 56.100 0.100 0.000 0.929 82 R CB 0.917 31.205 30.300 -0.020 0.000 1.046 82 R HN 0.419 nan 8.270 nan 0.000 0.461 83 V N 5.082 125.232 119.914 0.395 0.000 2.378 83 V HA 0.316 4.437 4.120 0.001 0.000 0.288 83 V C -0.170 175.929 176.094 0.008 0.000 1.016 83 V CA -0.819 61.526 62.300 0.075 0.000 0.840 83 V CB 1.444 33.237 31.823 -0.051 0.000 0.994 83 V HN 0.448 nan 8.190 nan 0.000 0.431 84 I N 4.230 124.785 120.570 -0.024 0.000 2.377 84 I HA 0.697 4.868 4.170 0.001 0.000 0.293 84 I C 0.536 176.620 176.117 -0.056 0.000 0.987 84 I CA -0.962 60.312 61.300 -0.044 0.000 1.185 84 I CB 1.631 39.575 38.000 -0.093 0.000 1.341 84 I HN 0.670 nan 8.210 nan 0.000 0.455 85 A N 4.775 127.566 122.820 -0.048 0.000 2.276 85 A HA 0.739 5.060 4.320 0.001 0.000 0.316 85 A C 0.449 178.016 177.584 -0.028 0.000 1.229 85 A CA -0.475 51.539 52.037 -0.039 0.000 0.851 85 A CB 0.416 19.395 19.000 -0.036 0.000 1.165 85 A HN 0.840 nan 8.150 nan 0.000 0.513 86 G N 0.612 109.401 108.800 -0.018 0.000 2.365 86 G HA2 0.511 4.472 3.960 0.001 0.000 0.249 86 G HA3 0.511 4.472 3.960 0.001 0.000 0.249 86 G C 0.476 175.380 174.900 0.007 0.000 1.288 86 G CA 0.459 45.564 45.100 0.007 0.000 0.887 86 G HN 1.678 nan 8.290 nan 0.000 0.524 87 A N 2.218 125.048 122.820 0.017 0.000 2.569 87 A HA 0.655 4.976 4.320 0.001 0.000 0.284 87 A C 0.807 178.390 177.584 -0.003 0.000 0.948 87 A CA 0.369 52.399 52.037 -0.011 0.000 1.007 87 A CB 0.276 19.266 19.000 -0.017 0.000 1.232 87 A HN 1.201 nan 8.150 nan 0.000 0.530 88 G N 0.108 108.940 108.800 0.054 0.000 2.379 88 G HA2 0.557 4.518 3.960 0.001 0.000 0.327 88 G HA3 0.557 4.518 3.960 0.001 0.000 0.327 88 G C -0.086 174.844 174.900 0.050 0.000 1.145 88 G CA 0.319 45.468 45.100 0.081 0.000 0.905 88 G HN 0.611 nan 8.290 nan 0.000 0.466 89 T N -1.616 112.916 114.554 -0.036 0.000 2.693 89 T HA 0.406 4.756 4.350 0.001 0.000 0.278 89 T C 0.685 175.141 174.700 -0.407 0.000 0.994 89 T CA -0.724 61.276 62.100 -0.167 0.000 1.033 89 T CB 0.947 69.785 68.868 -0.050 0.000 1.342 89 T HN 0.801 nan 8.240 nan 0.000 0.538 90 Y N -0.297 119.567 120.300 -0.727 0.000 2.537 90 Y HA 0.478 5.029 4.550 0.002 0.000 0.303 90 Y C -0.068 175.655 175.900 -0.295 0.000 1.176 90 Y CA -1.034 56.677 58.100 -0.648 0.000 1.273 90 Y CB 0.113 38.193 38.460 -0.634 0.000 1.110 90 Y HN 0.430 nan 8.280 nan 0.000 0.518 91 D N 0.837 121.323 120.400 0.142 0.000 2.575 91 D HA 0.159 4.800 4.640 0.001 0.000 0.250 91 D C 0.349 176.753 176.300 0.174 0.000 1.279 91 D CA -0.402 53.679 54.000 0.135 0.000 0.925 91 D CB 2.267 43.217 40.800 0.250 0.000 1.261 91 D HN 0.076 nan 8.370 nan 0.000 0.567 92 T N 1.922 116.573 114.554 0.162 0.000 2.777 92 T HA -0.025 4.326 4.350 0.001 0.000 0.266 92 T C 1.873 176.622 174.700 0.081 0.000 1.040 92 T CA 1.499 63.712 62.100 0.188 0.000 1.141 92 T CB -0.020 68.949 68.868 0.169 0.000 0.868 92 T HN 0.546 nan 8.240 nan 0.000 0.444 93 A N 1.078 123.947 122.820 0.083 0.000 1.883 93 A HA -0.227 4.094 4.320 0.001 0.000 0.217 93 A C 2.068 179.731 177.584 0.132 0.000 1.186 93 A CA 2.122 54.204 52.037 0.075 0.000 0.624 93 A CB -1.085 17.948 19.000 0.054 0.000 0.822 93 A HN 0.755 nan 8.150 nan 0.000 0.444 94 H N -0.406 118.689 119.070 0.042 0.000 2.326 94 H HA -0.092 4.465 4.556 0.001 0.000 0.301 94 H C 2.318 177.675 175.328 0.047 0.000 1.081 94 H CA 1.245 57.324 56.048 0.051 0.000 1.334 94 H CB 0.177 29.987 29.762 0.081 0.000 1.385 94 H HN 0.498 nan 8.280 nan 0.000 0.504 95 S N 0.587 116.313 115.700 0.044 0.000 2.400 95 S HA -0.157 4.314 4.470 0.001 0.000 0.232 95 S C 2.176 176.751 174.600 -0.041 0.000 1.025 95 S CA 1.313 59.480 58.200 -0.055 0.000 0.993 95 S CB -0.180 63.017 63.200 -0.005 0.000 0.808 95 S HN 0.371 nan 8.310 nan 0.000 0.478 96 I N 1.269 121.831 120.570 -0.013 0.000 2.202 96 I HA -0.184 3.987 4.170 0.001 0.000 0.242 96 I C 2.698 178.824 176.117 0.015 0.000 1.091 96 I CA 1.160 62.451 61.300 -0.016 0.000 1.368 96 I CB -0.265 37.726 38.000 -0.014 0.000 1.058 96 I HN 0.187 nan 8.210 nan 0.000 0.410 97 R N 0.025 120.560 120.500 0.059 0.000 2.091 97 R HA -0.191 4.150 4.340 0.001 0.000 0.238 97 R C 2.212 178.548 176.300 0.060 0.000 1.136 97 R CA 1.218 57.362 56.100 0.073 0.000 0.959 97 R CB -0.468 29.909 30.300 0.128 0.000 0.856 97 R HN 0.233 nan 8.270 nan 0.000 0.437 98 L N 0.596 121.850 121.223 0.052 0.000 2.044 98 L HA -0.013 4.328 4.340 0.001 0.000 0.205 98 L C 2.344 179.212 176.870 -0.003 0.000 1.075 98 L CA 1.725 56.575 54.840 0.016 0.000 0.747 98 L CB -0.988 41.033 42.059 -0.064 0.000 0.903 98 L HN 0.117 nan 8.230 nan 0.000 0.435 99 A N -0.583 122.227 122.820 -0.016 0.000 1.883 99 A HA -0.267 4.054 4.320 0.001 0.000 0.217 99 A C 2.317 179.895 177.584 -0.009 0.000 1.186 99 A CA 2.058 54.084 52.037 -0.019 0.000 0.624 99 A CB -0.501 18.478 19.000 -0.034 0.000 0.822 99 A HN 0.454 nan 8.150 nan 0.000 0.444 100 K N -0.517 119.882 120.400 -0.002 0.000 2.097 100 K HA -0.056 4.264 4.320 0.001 0.000 0.206 100 K C 2.267 178.871 176.600 0.006 0.000 1.049 100 K CA 1.094 57.383 56.287 0.003 0.000 0.933 100 K CB -0.295 32.210 32.500 0.009 0.000 0.717 100 K HN 0.467 nan 8.250 nan 0.000 0.442 101 A N 0.881 123.707 122.820 0.011 0.000 1.929 101 A HA -0.131 4.190 4.320 0.001 0.000 0.216 101 A C 2.379 179.963 177.584 0.001 0.000 1.176 101 A CA 1.127 53.171 52.037 0.011 0.000 0.628 101 A CB -0.768 18.246 19.000 0.024 0.000 0.816 101 A HN 0.369 nan 8.150 nan 0.000 0.444 102 C N -0.953 118.344 119.300 -0.005 0.000 2.446 102 C HA 0.086 4.547 4.460 0.001 0.000 0.277 102 C C 3.305 178.279 174.990 -0.026 0.000 1.275 102 C CA 0.685 59.692 59.018 -0.019 0.000 1.727 102 C CB -1.273 26.454 27.740 -0.022 0.000 2.010 102 C HN 0.698 nan 8.230 nan 0.000 0.486 103 A N 0.727 123.538 122.820 -0.016 0.000 1.883 103 A HA -0.025 4.296 4.320 0.001 0.000 0.217 103 A C 2.370 179.948 177.584 -0.010 0.000 1.186 103 A CA 2.255 54.285 52.037 -0.011 0.000 0.624 103 A CB -0.971 18.028 19.000 -0.002 0.000 0.822 103 A HN 0.591 nan 8.150 nan 0.000 0.444 104 A N -0.792 122.024 122.820 -0.006 0.000 1.972 104 A HA -0.117 4.204 4.320 0.001 0.000 0.219 104 A C 1.873 179.451 177.584 -0.010 0.000 1.169 104 A CA 1.671 53.706 52.037 -0.004 0.000 0.635 104 A CB -0.360 18.641 19.000 0.001 0.000 0.810 104 A HN 0.431 nan 8.150 nan 0.000 0.446 105 E N -1.305 118.884 120.200 -0.018 0.000 2.274 105 E HA 0.065 4.416 4.350 0.001 0.000 0.194 105 E C 1.331 177.902 176.600 -0.048 0.000 0.996 105 E CA 0.901 57.284 56.400 -0.028 0.000 0.840 105 E CB -0.235 29.445 29.700 -0.033 0.000 0.772 105 E HN 0.855 nan 8.360 nan 0.000 0.491 106 G N 0.397 109.163 108.800 -0.057 0.000 2.143 106 G HA2 -0.188 3.773 3.960 0.001 0.000 0.175 106 G HA3 -0.188 3.773 3.960 0.001 0.000 0.175 106 G C 0.429 175.215 174.900 -0.190 0.000 1.004 106 G CA 0.048 45.099 45.100 -0.081 0.000 0.671 106 G HN 0.487 nan 8.290 nan 0.000 0.512 107 A N -0.396 122.328 122.820 -0.160 0.000 2.561 107 A HA 0.473 4.793 4.320 0.001 0.000 0.234 107 A C 0.952 178.436 177.584 -0.168 0.000 1.055 107 A CA 1.361 53.275 52.037 -0.205 0.000 0.756 107 A CB 0.026 18.967 19.000 -0.098 0.000 0.986 107 A HN 0.688 nan 8.150 nan 0.000 0.505 108 H N 0.822 119.890 119.070 -0.002 0.000 2.535 108 H HA 0.341 4.897 4.556 0.001 0.000 0.273 108 H C 1.147 176.487 175.328 0.020 0.000 0.983 108 H CA 0.593 56.647 56.048 0.010 0.000 1.238 108 H CB 0.457 30.219 29.762 0.001 0.000 1.412 108 H HN 0.887 nan 8.280 nan 0.000 0.562 109 G N -0.463 108.389 108.800 0.087 0.000 2.506 109 G HA2 0.465 4.425 3.960 0.001 0.000 0.292 109 G HA3 0.465 4.425 3.960 0.001 0.000 0.292 109 G C -2.007 172.892 174.900 -0.002 0.000 1.425 109 G CA -0.902 44.227 45.100 0.049 0.000 0.788 109 G HN 0.014 nan 8.290 nan 0.000 0.490 110 L N -0.062 121.151 121.223 -0.017 0.000 2.381 110 L HA 0.676 5.017 4.340 0.001 0.000 0.268 110 L C -1.036 175.811 176.870 -0.038 0.000 0.997 110 L CA -0.984 53.840 54.840 -0.026 0.000 0.818 110 L CB 2.221 44.269 42.059 -0.019 0.000 1.310 110 L HN 0.479 nan 8.230 nan 0.000 0.416 111 L N 3.701 124.905 121.223 -0.032 0.000 2.313 111 L HA 0.642 4.983 4.340 0.001 0.000 0.283 111 L C -0.942 175.967 176.870 0.065 0.000 1.013 111 L CA -0.250 54.573 54.840 -0.028 0.000 0.816 111 L CB 1.755 43.761 42.059 -0.089 0.000 1.236 111 L HN 0.290 nan 8.230 nan 0.000 0.419 112 V N 6.245 126.241 119.914 0.136 0.000 2.380 112 V HA 0.339 4.460 4.120 0.001 0.000 0.286 112 V C -0.008 176.340 176.094 0.424 0.000 1.015 112 V CA -0.755 61.699 62.300 0.257 0.000 0.834 112 V CB 1.509 33.501 31.823 0.281 0.000 1.009 112 V HN 0.597 nan 8.190 nan 0.000 0.428 113 V N 4.884 125.020 119.914 0.370 0.000 2.811 113 V HA 0.215 4.336 4.120 0.001 0.000 0.302 113 V C 1.011 177.286 176.094 0.302 0.000 1.063 113 V CA 0.345 62.846 62.300 0.334 0.000 1.088 113 V CB 1.777 33.746 31.823 0.243 0.000 0.982 113 V HN 1.002 nan 8.190 nan 0.000 0.485 114 T N 9.072 123.804 114.554 0.297 0.000 2.800 114 T HA 0.045 4.395 4.350 0.001 0.000 0.283 114 T C -2.421 172.227 174.700 -0.087 0.000 0.999 114 T CA -0.143 62.051 62.100 0.157 0.000 1.176 114 T CB 0.104 69.064 68.868 0.154 0.000 0.973 114 T HN 0.635 nan 8.240 nan 0.000 0.519 115 P HA -0.016 nan 4.420 nan 0.000 0.257 115 P C -0.583 176.564 177.300 -0.254 0.000 1.162 115 P CA 0.317 63.108 63.100 -0.516 0.000 0.762 115 P CB -0.084 31.243 31.700 -0.622 0.000 0.753 116 Y N 2.908 123.223 120.300 0.026 0.000 2.432 116 Y HA 0.411 4.962 4.550 0.002 0.000 0.322 116 Y C 1.552 177.619 175.900 0.278 0.000 1.246 116 Y CA -1.157 56.992 58.100 0.082 0.000 1.268 116 Y CB 0.032 38.501 38.460 0.014 0.000 1.276 116 Y HN 0.534 nan 8.280 nan 0.000 0.499 117 Y N -0.051 120.413 120.300 0.275 0.000 2.749 117 Y HA -0.435 4.116 4.550 0.001 0.000 0.482 117 Y C 1.855 177.829 175.900 0.123 0.000 1.210 117 Y CA 3.073 61.313 58.100 0.232 0.000 2.729 117 Y CB -1.939 36.760 38.460 0.398 0.000 0.974 117 Y HN 0.757 nan 8.280 nan 0.000 0.548 118 S N 1.126 116.793 115.700 -0.054 0.000 2.527 118 S HA 0.110 4.581 4.470 0.001 0.000 0.222 118 S C 0.736 175.227 174.600 -0.182 0.000 0.985 118 S CA 0.680 58.728 58.200 -0.253 0.000 0.921 118 S CB -0.255 62.843 63.200 -0.170 0.000 0.772 118 S HN 0.536 nan 8.310 nan 0.000 0.529 119 K N 1.422 121.758 120.400 -0.107 0.000 3.419 119 K HA -0.097 4.224 4.320 0.001 0.000 0.272 119 K C -2.590 173.960 176.600 -0.083 0.000 0.973 119 K CA 0.411 56.650 56.287 -0.080 0.000 0.749 119 K CB -1.707 30.744 32.500 -0.081 0.000 1.403 119 K HN 0.479 nan 8.250 nan 0.000 0.456 120 P HA 0.141 nan 4.420 nan 0.000 0.272 120 P C -2.181 175.088 177.300 -0.051 0.000 1.230 120 P CA -1.006 62.042 63.100 -0.087 0.000 0.788 120 P CB 0.084 31.712 31.700 -0.121 0.000 0.949 121 P HA 0.103 nan 4.420 nan 0.000 0.274 121 P C 0.902 178.205 177.300 0.005 0.000 1.256 121 P CA -0.181 62.912 63.100 -0.012 0.000 0.795 121 P CB 0.714 32.408 31.700 -0.010 0.000 1.038 122 Q N 0.834 120.649 119.800 0.024 0.000 2.112 122 Q HA -0.202 4.139 4.340 0.001 0.000 0.206 122 Q C 2.112 178.145 176.000 0.056 0.000 0.987 122 Q CA 1.930 57.763 55.803 0.049 0.000 0.858 122 Q CB -0.537 28.233 28.738 0.053 0.000 0.905 122 Q HN 0.608 nan 8.270 nan 0.000 0.420 123 R N -0.419 120.104 120.500 0.038 0.000 2.148 123 R HA -0.016 4.325 4.340 0.001 0.000 0.227 123 R C 2.152 178.473 176.300 0.036 0.000 1.103 123 R CA 1.389 57.514 56.100 0.040 0.000 0.983 123 R CB -0.721 29.596 30.300 0.028 0.000 0.874 123 R HN 0.175 nan 8.270 nan 0.000 0.451 124 G N 2.250 111.058 108.800 0.014 0.000 2.404 124 G HA2 -0.162 3.799 3.960 0.001 0.000 0.215 124 G HA3 -0.162 3.799 3.960 0.001 0.000 0.215 124 G C 1.610 176.509 174.900 -0.002 0.000 1.174 124 G CA 0.674 45.772 45.100 -0.005 0.000 0.780 124 G HN 0.156 nan 8.290 nan 0.000 0.537 125 L N -0.103 121.118 121.223 -0.004 0.000 1.990 125 L HA -0.220 4.121 4.340 0.001 0.000 0.213 125 L C 3.000 179.971 176.870 0.169 0.000 1.072 125 L CA 1.901 56.748 54.840 0.011 0.000 0.755 125 L CB -0.654 41.475 42.059 0.117 0.000 0.889 125 L HN 0.317 nan 8.230 nan 0.000 0.432 126 Q N -0.274 119.635 119.800 0.182 0.000 2.061 126 Q HA -0.238 4.102 4.340 0.001 0.000 0.204 126 Q C 2.305 178.395 176.000 0.150 0.000 0.984 126 Q CA 1.961 57.883 55.803 0.197 0.000 0.846 126 Q CB -0.097 28.718 28.738 0.128 0.000 0.902 126 Q HN 0.540 nan 8.270 nan 0.000 0.421 127 A N -0.280 122.597 122.820 0.096 0.000 1.902 127 A HA -0.254 4.067 4.320 0.001 0.000 0.217 127 A C 1.755 179.370 177.584 0.053 0.000 1.181 127 A CA 1.882 53.958 52.037 0.065 0.000 0.623 127 A CB -0.966 18.060 19.000 0.043 0.000 0.818 127 A HN 0.669 nan 8.150 nan 0.000 0.443 128 H N -1.485 117.543 119.070 -0.071 0.000 2.270 128 H HA -0.143 4.413 4.556 0.001 0.000 0.299 128 H C 1.646 176.899 175.328 -0.125 0.000 1.077 128 H CA 2.347 58.300 56.048 -0.160 0.000 1.294 128 H CB -0.407 29.160 29.762 -0.325 0.000 1.371 128 H HN 0.385 nan 8.280 nan 0.000 0.491 129 F N 0.521 120.441 119.950 -0.050 0.000 2.171 129 F HA -0.161 4.367 4.527 0.001 0.000 0.300 129 F C 2.768 178.452 175.800 -0.195 0.000 1.090 129 F CA 1.658 59.576 58.000 -0.137 0.000 1.293 129 F CB -0.962 38.028 39.000 -0.016 0.000 1.013 129 F HN 0.213 nan 8.300 nan 0.000 0.486 130 T N -0.133 114.466 114.554 0.074 0.000 2.720 130 T HA -0.226 4.125 4.350 0.001 0.000 0.268 130 T C 2.294 176.964 174.700 -0.050 0.000 1.037 130 T CA 1.467 63.569 62.100 0.004 0.000 1.144 130 T CB -0.703 68.218 68.868 0.089 0.000 0.864 130 T HN 0.297 nan 8.240 nan 0.000 0.444 131 A N 0.809 123.589 122.820 -0.066 0.000 1.930 131 A HA -0.006 4.315 4.320 0.001 0.000 0.217 131 A C 2.580 180.093 177.584 -0.118 0.000 1.175 131 A CA 1.194 53.187 52.037 -0.074 0.000 0.627 131 A CB -0.849 18.103 19.000 -0.081 0.000 0.815 131 A HN 0.368 nan 8.150 nan 0.000 0.443 132 V N -0.195 119.597 119.914 -0.202 0.000 2.358 132 V HA -0.193 3.927 4.120 0.001 0.000 0.246 132 V C 3.007 179.016 176.094 -0.143 0.000 1.047 132 V CA 1.770 63.959 62.300 -0.185 0.000 1.035 132 V CB -1.169 30.507 31.823 -0.246 0.000 0.658 132 V HN 0.587 nan 8.190 nan 0.000 0.452 133 A N -0.294 122.397 122.820 -0.214 0.000 1.969 133 A HA -0.222 4.098 4.320 0.001 0.000 0.218 133 A C 1.909 179.387 177.584 -0.178 0.000 1.169 133 A CA 1.865 53.685 52.037 -0.361 0.000 0.635 133 A CB -0.498 17.949 19.000 -0.922 0.000 0.810 133 A HN 0.514 nan 8.150 nan 0.000 0.445 134 D N -0.311 120.062 120.400 -0.045 0.000 2.317 134 D HA 0.123 4.764 4.640 0.001 0.000 0.211 134 D C 1.977 178.297 176.300 0.033 0.000 0.966 134 D CA 1.013 55.069 54.000 0.094 0.000 0.876 134 D CB -0.087 40.770 40.800 0.095 0.000 0.927 134 D HN 0.430 nan 8.370 nan 0.000 0.519 135 A N 0.001 122.815 122.820 -0.009 0.000 2.016 135 A HA 0.078 4.399 4.320 0.001 0.000 0.217 135 A C 1.349 178.933 177.584 -0.001 0.000 1.162 135 A CA 1.331 53.362 52.037 -0.010 0.000 0.662 135 A CB -0.078 18.905 19.000 -0.029 0.000 0.812 135 A HN 0.327 nan 8.150 nan 0.000 0.450 136 T N -5.207 109.346 114.554 -0.001 0.000 2.812 136 T HA 0.496 4.847 4.350 0.001 0.000 0.294 136 T C -0.375 174.334 174.700 0.015 0.000 1.159 136 T CA -0.531 61.572 62.100 0.006 0.000 1.008 136 T CB 1.253 70.120 68.868 -0.002 0.000 1.289 136 T HN -0.093 nan 8.240 nan 0.000 0.514 137 E N 0.491 120.702 120.200 0.017 0.000 2.465 137 E HA 0.310 4.660 4.350 0.001 0.000 0.191 137 E C 0.273 176.883 176.600 0.017 0.000 1.053 137 E CA -0.099 56.314 56.400 0.021 0.000 0.869 137 E CB -0.156 29.558 29.700 0.024 0.000 0.977 137 E HN 0.531 nan 8.360 nan 0.000 0.483 138 L N 3.222 124.451 121.223 0.011 0.000 2.397 138 L HA 0.191 4.532 4.340 0.001 0.000 0.271 138 L C -1.891 174.972 176.870 -0.013 0.000 1.148 138 L CA -1.725 53.125 54.840 0.017 0.000 0.825 138 L CB 0.301 42.369 42.059 0.014 0.000 1.117 138 L HN -0.177 nan 8.230 nan 0.000 0.456 139 P HA 0.064 nan 4.420 nan 0.000 0.268 139 P C -0.981 176.297 177.300 -0.036 0.000 1.205 139 P CA -0.168 62.892 63.100 -0.066 0.000 0.771 139 P CB 1.134 32.871 31.700 0.062 0.000 0.858 140 M N 3.485 123.040 119.600 -0.075 0.000 2.327 140 M HA 0.411 4.892 4.480 0.001 0.000 0.298 140 M C -1.812 174.440 176.300 -0.080 0.000 1.065 140 M CA -0.917 54.341 55.300 -0.069 0.000 0.916 140 M CB 1.560 34.106 32.600 -0.091 0.000 1.630 140 M HN 0.150 nan 8.290 nan 0.000 0.442 141 L N 5.312 126.488 121.223 -0.077 0.000 2.317 141 L HA 0.537 4.878 4.340 0.001 0.000 0.281 141 L C -0.780 176.027 176.870 -0.105 0.000 1.024 141 L CA -0.903 53.875 54.840 -0.103 0.000 0.810 141 L CB 1.725 43.708 42.059 -0.126 0.000 1.240 141 L HN 0.714 nan 8.230 nan 0.000 0.427 142 L N 2.874 123.984 121.223 -0.187 0.000 2.397 142 L HA 0.227 4.568 4.340 0.001 0.000 0.271 142 L C -0.801 176.053 176.870 -0.026 0.000 1.148 142 L CA -0.285 54.411 54.840 -0.239 0.000 0.825 142 L CB 0.409 42.170 42.059 -0.497 0.000 1.117 142 L HN 0.437 nan 8.230 nan 0.000 0.456 143 Y N 2.793 123.062 120.300 -0.052 0.000 2.388 143 Y HA 0.286 4.837 4.550 0.001 0.000 0.328 143 Y C -0.762 175.162 175.900 0.041 0.000 0.963 143 Y CA -1.905 56.188 58.100 -0.012 0.000 1.240 143 Y CB 1.078 39.559 38.460 0.036 0.000 1.118 143 Y HN 0.485 nan 8.280 nan 0.000 0.484 144 D N 6.667 127.171 120.400 0.172 0.000 2.412 144 D HA 0.258 4.899 4.640 0.001 0.000 0.224 144 D C -0.909 175.383 176.300 -0.013 0.000 1.093 144 D CA 0.101 54.132 54.000 0.051 0.000 0.850 144 D CB 0.186 41.023 40.800 0.061 0.000 1.046 144 D HN 0.648 nan 8.370 nan 0.000 0.507 145 I N 5.917 126.398 120.570 -0.148 0.000 2.796 145 I HA 0.263 4.434 4.170 0.001 0.000 0.277 145 I C -2.018 174.055 176.117 -0.074 0.000 1.331 145 I CA -1.907 59.295 61.300 -0.164 0.000 0.983 145 I CB 1.783 39.510 38.000 -0.455 0.000 1.410 145 I HN 0.146 nan 8.210 nan 0.000 0.561 146 P HA -0.020 nan 4.420 nan 0.000 0.223 146 P C 1.477 178.789 177.300 0.021 0.000 1.151 146 P CA 1.102 64.216 63.100 0.023 0.000 0.787 146 P CB 0.150 31.877 31.700 0.045 0.000 0.788 147 G N 0.097 108.907 108.800 0.017 0.000 2.470 147 G HA2 -0.192 3.769 3.960 0.001 0.000 0.220 147 G HA3 -0.192 3.769 3.960 0.001 0.000 0.220 147 G C 1.795 176.699 174.900 0.006 0.000 1.121 147 G CA 0.317 45.428 45.100 0.019 0.000 0.766 147 G HN 0.272 nan 8.290 nan 0.000 0.553 148 R N -0.438 120.052 120.500 -0.018 0.000 2.142 148 R HA 0.160 4.501 4.340 0.001 0.000 0.204 148 R C 2.666 178.974 176.300 0.013 0.000 1.059 148 R CA 0.694 56.776 56.100 -0.030 0.000 1.055 148 R CB -0.027 30.221 30.300 -0.086 0.000 0.976 148 R HN 0.223 nan 8.270 nan 0.000 0.483 149 S N 0.217 115.935 115.700 0.031 0.000 2.461 149 S HA 0.082 4.553 4.470 0.001 0.000 0.228 149 S C 1.136 175.800 174.600 0.107 0.000 1.005 149 S CA 0.738 59.008 58.200 0.116 0.000 0.942 149 S CB 0.642 63.896 63.200 0.090 0.000 0.776 149 S HN 0.511 nan 8.310 nan 0.000 0.514 150 A N -0.192 122.667 122.820 0.065 0.000 3.384 150 A HA -0.150 4.171 4.320 0.001 0.000 0.260 150 A C 0.466 178.072 177.584 0.037 0.000 1.168 150 A CA 0.795 52.864 52.037 0.052 0.000 1.253 150 A CB -2.278 16.760 19.000 0.063 0.000 1.122 150 A HN 1.204 nan 8.150 nan 0.000 0.934 151 V N -3.420 116.517 119.914 0.039 0.000 2.888 151 V HA 0.884 5.005 4.120 0.001 0.000 0.309 151 V C -2.906 173.218 176.094 0.050 0.000 1.114 151 V CA -1.734 60.588 62.300 0.036 0.000 0.940 151 V CB 2.301 34.137 31.823 0.022 0.000 1.021 151 V HN 0.394 nan 8.190 nan 0.000 0.426 152 P HA 0.527 nan 4.420 nan 0.000 0.282 152 P C -0.450 176.907 177.300 0.095 0.000 1.259 152 P CA -0.565 62.579 63.100 0.074 0.000 0.826 152 P CB 1.375 33.119 31.700 0.073 0.000 1.064 153 I N 1.775 122.411 120.570 0.110 0.000 2.347 153 I HA 0.109 4.280 4.170 0.001 0.000 0.294 153 I C 1.178 177.350 176.117 0.093 0.000 1.090 153 I CA -0.359 61.013 61.300 0.120 0.000 1.314 153 I CB -0.165 37.889 38.000 0.091 0.000 1.423 153 I HN 0.150 nan 8.210 nan 0.000 0.503 154 E N 8.572 128.824 120.200 0.088 0.000 2.415 154 E HA 0.011 4.362 4.350 0.001 0.000 0.262 154 E C -1.394 175.252 176.600 0.077 0.000 1.038 154 E CA -1.370 55.077 56.400 0.078 0.000 0.921 154 E CB 0.342 30.082 29.700 0.067 0.000 0.950 154 E HN 0.369 nan 8.360 nan 0.000 0.438 155 P HA -0.200 nan 4.420 nan 0.000 0.216 155 P C 0.607 177.944 177.300 0.062 0.000 1.154 155 P CA 1.323 64.471 63.100 0.079 0.000 0.865 155 P CB 0.314 32.058 31.700 0.074 0.000 0.789 156 D N -1.051 119.383 120.400 0.055 0.000 2.144 156 D HA -0.099 4.542 4.640 0.001 0.000 0.199 156 D C 1.943 178.273 176.300 0.050 0.000 0.984 156 D CA 1.375 55.404 54.000 0.048 0.000 0.834 156 D CB -0.954 39.872 40.800 0.044 0.000 0.955 156 D HN 0.169 nan 8.370 nan 0.000 0.465 157 T N 0.929 115.518 114.554 0.058 0.000 2.708 157 T HA -0.069 4.282 4.350 0.001 0.000 0.266 157 T C 2.236 176.962 174.700 0.043 0.000 1.037 157 T CA 0.587 62.726 62.100 0.066 0.000 1.146 157 T CB -0.218 68.705 68.868 0.092 0.000 0.865 157 T HN 0.158 nan 8.240 nan 0.000 0.435 158 I N 0.796 121.384 120.570 0.030 0.000 2.163 158 I HA -0.236 3.935 4.170 0.001 0.000 0.243 158 I C 2.832 178.958 176.117 0.015 0.000 1.085 158 I CA 1.495 62.794 61.300 -0.002 0.000 1.347 158 I CB -0.364 37.653 38.000 0.029 0.000 1.044 158 I HN 0.142 nan 8.210 nan 0.000 0.408 159 R N 0.641 121.163 120.500 0.038 0.000 2.081 159 R HA -0.127 4.214 4.340 0.001 0.000 0.235 159 R C 2.483 178.803 176.300 0.032 0.000 1.131 159 R CA 1.500 57.623 56.100 0.038 0.000 0.960 159 R CB -0.495 29.829 30.300 0.039 0.000 0.856 159 R HN 0.387 nan 8.270 nan 0.000 0.436 160 A N 1.027 123.869 122.820 0.036 0.000 1.902 160 A HA -0.128 4.193 4.320 0.001 0.000 0.217 160 A C 2.133 179.744 177.584 0.045 0.000 1.181 160 A CA 1.200 53.262 52.037 0.041 0.000 0.623 160 A CB -0.502 18.528 19.000 0.049 0.000 0.818 160 A HN 0.193 nan 8.150 nan 0.000 0.443 161 L N -0.853 120.391 121.223 0.034 0.000 2.141 161 L HA -0.131 4.210 4.340 0.001 0.000 0.209 161 L C 3.014 179.900 176.870 0.027 0.000 1.094 161 L CA 0.717 55.573 54.840 0.027 0.000 0.763 161 L CB -0.496 41.534 42.059 -0.047 0.000 0.908 161 L HN 0.433 nan 8.230 nan 0.000 0.437 162 A N 0.248 123.075 122.820 0.012 0.000 1.986 162 A HA -0.245 4.075 4.320 0.001 0.000 0.220 162 A C 2.448 180.048 177.584 0.026 0.000 1.171 162 A CA 2.140 54.185 52.037 0.013 0.000 0.640 162 A CB -0.597 18.417 19.000 0.024 0.000 0.811 162 A HN 0.536 nan 8.150 nan 0.000 0.451 163 S N -1.479 114.241 115.700 0.033 0.000 2.558 163 S HA -0.009 4.462 4.470 0.001 0.000 0.217 163 S C 0.815 175.420 174.600 0.009 0.000 0.975 163 S CA -0.152 58.057 58.200 0.015 0.000 0.912 163 S CB -0.565 62.639 63.200 0.008 0.000 0.776 163 S HN 0.616 nan 8.310 nan 0.000 0.526 164 H N 4.224 123.274 119.070 -0.032 0.000 3.070 164 H HA 0.125 4.681 4.556 0.001 0.000 0.313 164 H C -1.559 173.729 175.328 -0.066 0.000 0.997 164 H CA -0.963 55.060 56.048 -0.041 0.000 1.438 164 H CB 1.229 30.969 29.762 -0.037 0.000 1.455 164 H HN 0.135 nan 8.280 nan 0.000 0.575 165 P HA -0.133 nan 4.420 nan 0.000 0.219 165 P C 0.590 177.887 177.300 -0.005 0.000 1.146 165 P CA 1.075 64.129 63.100 -0.076 0.000 0.808 165 P CB 0.566 32.181 31.700 -0.141 0.000 0.779 166 N N -0.704 118.157 118.700 0.268 0.000 2.325 166 N HA 0.102 4.842 4.740 0.001 0.000 0.182 166 N C 0.723 176.190 175.510 -0.071 0.000 1.088 166 N CA 0.155 53.232 53.050 0.046 0.000 0.879 166 N CB 0.277 38.812 38.487 0.081 0.000 0.983 166 N HN 0.255 nan 8.380 nan 0.000 0.471 167 I N 2.046 122.604 120.570 -0.020 0.000 2.301 167 I HA 0.053 4.223 4.170 0.001 0.000 0.292 167 I C 1.226 177.287 176.117 -0.092 0.000 1.046 167 I CA -0.311 60.932 61.300 -0.096 0.000 1.282 167 I CB 1.125 39.064 38.000 -0.102 0.000 1.409 167 I HN -0.155 nan 8.210 nan 0.000 0.484 168 V N 2.504 122.357 119.914 -0.102 0.000 3.604 168 V HA 0.660 4.780 4.120 0.001 0.000 0.277 168 V C 0.625 176.729 176.094 0.016 0.000 1.399 168 V CA 0.500 62.763 62.300 -0.061 0.000 1.034 168 V CB 0.201 31.961 31.823 -0.105 0.000 0.824 168 V HN 0.786 nan 8.190 nan 0.000 0.439 169 G N -0.499 108.284 108.800 -0.029 0.000 2.494 169 G HA2 0.550 4.511 3.960 0.001 0.000 0.308 169 G HA3 0.550 4.511 3.960 0.001 0.000 0.308 169 G C -1.917 172.865 174.900 -0.197 0.000 1.263 169 G CA 0.091 45.152 45.100 -0.065 0.000 0.840 169 G HN 0.478 nan 8.290 nan 0.000 0.479 170 V N 0.676 120.376 119.914 -0.356 0.000 2.668 170 V HA 0.496 4.617 4.120 0.001 0.000 0.304 170 V C -0.293 175.559 176.094 -0.402 0.000 1.071 170 V CA -0.900 61.092 62.300 -0.514 0.000 0.894 170 V CB 1.768 32.967 31.823 -1.040 0.000 1.008 170 V HN 0.799 nan 8.190 nan 0.000 0.425 171 K N 3.035 123.306 120.400 -0.214 0.000 2.285 171 K HA 0.374 4.695 4.320 0.001 0.000 0.286 171 K C -0.813 175.757 176.600 -0.051 0.000 1.072 171 K CA -0.294 55.892 56.287 -0.167 0.000 0.913 171 K CB 0.787 33.090 32.500 -0.328 0.000 1.067 171 K HN 0.839 nan 8.250 nan 0.000 0.479 172 D N 3.110 123.434 120.400 -0.126 0.000 2.256 172 D HA 0.333 4.974 4.640 0.001 0.000 0.240 172 D C -0.210 176.219 176.300 0.214 0.000 1.062 172 D CA -0.438 53.578 54.000 0.028 0.000 0.832 172 D CB 1.565 42.342 40.800 -0.039 0.000 1.135 172 D HN 0.513 nan 8.370 nan 0.000 0.484 173 A N 4.034 127.025 122.820 0.286 0.000 2.545 173 A HA 0.125 4.446 4.320 0.001 0.000 0.263 173 A C 1.541 179.266 177.584 0.236 0.000 1.202 173 A CA -0.344 51.858 52.037 0.276 0.000 0.959 173 A CB -0.065 19.088 19.000 0.256 0.000 1.124 173 A HN 0.556 nan 8.150 nan 0.000 0.543 174 K N -0.010 120.544 120.400 0.257 0.000 2.366 174 K HA 0.243 4.564 4.320 0.001 0.000 0.198 174 K C 1.007 177.743 176.600 0.226 0.000 1.044 174 K CA 1.005 57.418 56.287 0.211 0.000 0.973 174 K CB -0.233 32.385 32.500 0.195 0.000 0.767 174 K HN 0.896 nan 8.250 nan 0.000 0.475 175 A N 1.425 124.442 122.820 0.329 0.000 2.861 175 A HA -0.185 4.136 4.320 0.001 0.000 0.261 175 A C 0.057 177.701 177.584 0.101 0.000 1.351 175 A CA 1.183 53.340 52.037 0.201 0.000 0.904 175 A CB -2.178 16.884 19.000 0.103 0.000 1.076 175 A HN 0.573 nan 8.150 nan 0.000 0.729 176 D N 0.653 121.175 120.400 0.203 0.000 2.558 176 D HA 0.380 5.021 4.640 0.001 0.000 0.221 176 D C 1.337 177.688 176.300 0.084 0.000 1.143 176 D CA -0.329 53.752 54.000 0.133 0.000 1.010 176 D CB -0.140 40.761 40.800 0.168 0.000 1.068 176 D HN 0.367 nan 8.370 nan 0.000 0.511 177 L N 1.470 122.584 121.223 -0.181 0.000 2.046 177 L HA -0.196 4.145 4.340 0.001 0.000 0.208 177 L C 1.986 178.756 176.870 -0.167 0.000 1.077 177 L CA 1.285 55.809 54.840 -0.528 0.000 0.747 177 L CB -0.847 40.804 42.059 -0.680 0.000 0.896 177 L HN 0.524 nan 8.230 nan 0.000 0.432 178 H N -0.602 118.388 119.070 -0.134 0.000 2.321 178 H HA -0.161 4.395 4.556 0.001 0.000 0.300 178 H C 2.577 177.892 175.328 -0.022 0.000 1.087 178 H CA 2.079 58.086 56.048 -0.069 0.000 1.319 178 H CB 0.140 29.873 29.762 -0.048 0.000 1.379 178 H HN 0.150 nan 8.280 nan 0.000 0.501 179 S N -0.894 114.803 115.700 -0.004 0.000 2.355 179 S HA -0.083 4.388 4.470 0.001 0.000 0.222 179 S C 2.505 177.092 174.600 -0.023 0.000 1.031 179 S CA 1.183 59.361 58.200 -0.036 0.000 0.993 179 S CB -1.042 62.212 63.200 0.090 0.000 0.859 179 S HN 0.705 nan 8.310 nan 0.000 0.453 180 G N 1.023 109.872 108.800 0.082 0.000 2.469 180 G HA2 -0.161 3.800 3.960 0.001 0.000 0.219 180 G HA3 -0.161 3.800 3.960 0.001 0.000 0.219 180 G C 1.679 176.385 174.900 -0.323 0.000 1.150 180 G CA 1.172 46.208 45.100 -0.107 0.000 0.763 180 G HN 0.712 nan 8.290 nan 0.000 0.561 181 A N 0.277 123.013 122.820 -0.139 0.000 1.908 181 A HA -0.125 4.196 4.320 0.001 0.000 0.218 181 A C 2.353 179.846 177.584 -0.153 0.000 1.181 181 A CA 2.054 54.009 52.037 -0.136 0.000 0.627 181 A CB -0.468 18.472 19.000 -0.100 0.000 0.818 181 A HN 0.476 nan 8.150 nan 0.000 0.445 182 Q N -0.598 119.092 119.800 -0.183 0.000 2.079 182 Q HA -0.088 4.253 4.340 0.001 0.000 0.200 182 Q C 2.082 178.034 176.000 -0.081 0.000 0.974 182 Q CA 1.476 57.192 55.803 -0.145 0.000 0.840 182 Q CB -0.320 28.301 28.738 -0.194 0.000 0.898 182 Q HN 0.747 nan 8.270 nan 0.000 0.430 183 I N 0.408 120.940 120.570 -0.064 0.000 2.127 183 I HA -0.347 3.824 4.170 0.001 0.000 0.241 183 I C 2.454 178.580 176.117 0.014 0.000 1.075 183 I CA 1.259 62.566 61.300 0.012 0.000 1.334 183 I CB -0.317 37.749 38.000 0.111 0.000 1.040 183 I HN 0.317 nan 8.210 nan 0.000 0.405 184 M N 0.323 119.882 119.600 -0.069 0.000 2.088 184 M HA -0.282 4.199 4.480 0.001 0.000 0.256 184 M C 2.576 178.870 176.300 -0.011 0.000 1.071 184 M CA 2.343 57.623 55.300 -0.034 0.000 1.097 184 M CB -0.608 31.919 32.600 -0.123 0.000 1.315 184 M HN 0.380 nan 8.290 nan 0.000 0.406 185 A N -0.025 122.776 122.820 -0.033 0.000 1.902 185 A HA -0.188 4.133 4.320 0.001 0.000 0.217 185 A C 1.707 179.289 177.584 -0.004 0.000 1.181 185 A CA 2.070 54.097 52.037 -0.018 0.000 0.623 185 A CB -0.635 18.348 19.000 -0.029 0.000 0.818 185 A HN 0.430 nan 8.150 nan 0.000 0.443 186 D N -1.241 119.157 120.400 -0.003 0.000 2.194 186 D HA -0.047 4.594 4.640 0.001 0.000 0.204 186 D C 2.043 178.354 176.300 0.018 0.000 0.964 186 D CA 1.950 55.954 54.000 0.006 0.000 0.846 186 D CB -0.115 40.688 40.800 0.005 0.000 0.962 186 D HN 0.629 nan 8.370 nan 0.000 0.490 187 T N -4.443 110.129 114.554 0.030 0.000 2.959 187 T HA 0.345 4.696 4.350 0.001 0.000 0.254 187 T C 1.697 176.423 174.700 0.043 0.000 1.003 187 T CA 0.704 62.827 62.100 0.038 0.000 0.950 187 T CB 0.870 69.769 68.868 0.051 0.000 1.090 187 T HN 0.122 nan 8.240 nan 0.000 0.503 188 G N 1.852 110.680 108.800 0.046 0.000 2.168 188 G HA2 -0.244 3.717 3.960 0.001 0.000 0.263 188 G HA3 -0.244 3.717 3.960 0.001 0.000 0.263 188 G C 0.070 175.015 174.900 0.076 0.000 0.977 188 G CA 0.347 45.478 45.100 0.053 0.000 0.659 188 G HN 0.669 nan 8.290 nan 0.000 0.533 189 L N 0.652 121.933 121.223 0.097 0.000 2.514 189 L HA 0.375 4.716 4.340 0.001 0.000 0.280 189 L C 1.287 178.254 176.870 0.162 0.000 1.223 189 L CA 0.341 55.253 54.840 0.119 0.000 0.864 189 L CB 0.539 42.684 42.059 0.144 0.000 1.118 189 L HN 0.407 nan 8.230 nan 0.000 0.494 190 A N 3.939 126.825 122.820 0.110 0.000 2.331 190 A HA 0.492 4.813 4.320 0.001 0.000 0.283 190 A C -1.093 176.522 177.584 0.052 0.000 1.142 190 A CA -0.225 51.846 52.037 0.057 0.000 0.812 190 A CB 0.243 19.244 19.000 0.002 0.000 1.074 190 A HN 0.498 nan 8.150 nan 0.000 0.497 191 Y N 0.322 120.459 120.300 -0.272 0.000 2.409 191 Y HA 0.520 5.071 4.550 0.001 0.000 0.339 191 Y C -0.719 174.863 175.900 -0.531 0.000 1.033 191 Y CA -0.387 57.495 58.100 -0.363 0.000 1.094 191 Y CB 1.576 39.734 38.460 -0.503 0.000 1.210 191 Y HN 0.608 nan 8.280 nan 0.000 0.456 192 Y N 0.460 120.611 120.300 -0.248 0.000 2.393 192 Y HA 0.312 4.862 4.550 0.001 0.000 0.341 192 Y C 0.329 176.048 175.900 -0.301 0.000 0.988 192 Y CA -0.886 57.099 58.100 -0.193 0.000 1.078 192 Y CB 2.023 40.385 38.460 -0.163 0.000 1.203 192 Y HN 0.490 nan 8.280 nan 0.000 0.453 193 S N 1.715 117.421 115.700 0.010 0.000 2.515 193 S HA 0.195 4.666 4.470 0.001 0.000 0.285 193 S C 0.956 175.588 174.600 0.053 0.000 1.265 193 S CA 0.206 58.393 58.200 -0.022 0.000 1.079 193 S CB -0.078 63.277 63.200 0.258 0.000 0.877 193 S HN 0.989 nan 8.310 nan 0.000 0.493 194 G N 3.008 111.828 108.800 0.033 0.000 3.502 194 G HA2 0.216 4.177 3.960 0.001 0.000 0.267 194 G HA3 0.216 4.177 3.960 0.001 0.000 0.267 194 G C -0.353 174.624 174.900 0.128 0.000 1.090 194 G CA -0.265 44.870 45.100 0.057 0.000 0.795 194 G HN 0.692 nan 8.290 nan 0.000 0.535 195 D N -0.236 120.246 120.400 0.136 0.000 2.616 195 D HA 0.146 4.786 4.640 0.001 0.000 0.238 195 D C 0.234 176.566 176.300 0.053 0.000 1.354 195 D CA -0.544 53.528 54.000 0.120 0.000 0.970 195 D CB 1.343 42.246 40.800 0.171 0.000 1.369 195 D HN -0.138 nan 8.370 nan 0.000 0.585 196 D N 2.503 122.896 120.400 -0.012 0.000 2.182 196 D HA -0.159 4.482 4.640 0.001 0.000 0.201 196 D C 1.748 177.994 176.300 -0.090 0.000 0.986 196 D CA 1.170 55.107 54.000 -0.105 0.000 0.847 196 D CB 0.249 40.999 40.800 -0.083 0.000 0.942 196 D HN 0.576 nan 8.370 nan 0.000 0.467 197 A N 0.627 123.432 122.820 -0.024 0.000 1.978 197 A HA -0.131 4.189 4.320 0.001 0.000 0.220 197 A C 2.136 179.706 177.584 -0.024 0.000 1.170 197 A CA 0.955 52.981 52.037 -0.020 0.000 0.636 197 A CB -0.455 18.547 19.000 0.004 0.000 0.810 197 A HN 0.255 nan 8.150 nan 0.000 0.448 198 L N -0.417 120.817 121.223 0.018 0.000 2.700 198 L HA 0.086 4.426 4.340 0.001 0.000 0.234 198 L C 1.374 178.298 176.870 0.089 0.000 1.156 198 L CA -0.376 54.487 54.840 0.037 0.000 0.946 198 L CB -0.315 41.794 42.059 0.085 0.000 1.216 198 L HN 0.230 nan 8.230 nan 0.000 0.493 199 N N 1.087 119.741 118.700 -0.077 0.000 2.021 199 N HA -0.240 4.501 4.740 0.001 0.000 0.198 199 N C 1.726 177.235 175.510 -0.002 0.000 1.041 199 N CA 1.545 54.415 53.050 -0.300 0.000 0.862 199 N CB -0.255 37.625 38.487 -1.013 0.000 1.048 199 N HN 0.209 nan 8.380 nan 0.000 0.427 200 L N 1.459 122.652 121.223 -0.049 0.000 2.027 200 L HA 0.030 4.370 4.340 0.001 0.000 0.206 200 L C -1.023 175.809 176.870 -0.064 0.000 1.074 200 L CA 1.692 56.518 54.840 -0.024 0.000 0.745 200 L CB -1.606 40.461 42.059 0.013 0.000 0.898 200 L HN 0.078 nan 8.230 nan 0.000 0.433 201 P HA -0.199 nan 4.420 nan 0.000 0.216 201 P C 1.236 178.453 177.300 -0.139 0.000 1.150 201 P CA 1.834 64.857 63.100 -0.129 0.000 0.843 201 P CB -0.269 31.304 31.700 -0.211 0.000 0.787 202 W N -0.714 120.563 121.300 -0.039 0.000 2.363 202 W HA -0.084 4.577 4.660 0.002 0.000 0.296 202 W C 2.227 178.690 176.519 -0.092 0.000 1.212 202 W CA 0.365 57.700 57.345 -0.017 0.000 1.260 202 W CB -0.622 28.876 29.460 0.064 0.000 1.131 202 W HN -0.134 nan 8.180 nan 0.000 0.530 203 L N -0.330 120.912 121.223 0.031 0.000 2.046 203 L HA -0.226 4.115 4.340 0.001 0.000 0.208 203 L C 2.646 179.267 176.870 -0.416 0.000 1.077 203 L CA 1.276 55.890 54.840 -0.376 0.000 0.747 203 L CB -1.271 40.206 42.059 -0.969 0.000 0.896 203 L HN -0.005 nan 8.230 nan 0.000 0.432 204 A N -0.393 122.259 122.820 -0.280 0.000 1.940 204 A HA -0.218 4.103 4.320 0.001 0.000 0.219 204 A C 2.134 179.785 177.584 0.113 0.000 1.176 204 A CA 1.582 53.693 52.037 0.123 0.000 0.631 204 A CB -0.329 18.740 19.000 0.116 0.000 0.814 204 A HN 0.327 nan 8.150 nan 0.000 0.446 205 M N -1.609 118.024 119.600 0.056 0.000 2.618 205 M HA 0.142 4.623 4.480 0.001 0.000 0.240 205 M C 1.421 177.783 176.300 0.103 0.000 1.123 205 M CA 0.951 56.292 55.300 0.068 0.000 1.060 205 M CB -0.751 31.863 32.600 0.023 0.000 1.535 205 M HN 0.828 nan 8.290 nan 0.000 0.507 206 G N 0.105 108.970 108.800 0.108 0.000 2.154 206 G HA2 -0.074 3.887 3.960 0.001 0.000 0.186 206 G HA3 -0.074 3.887 3.960 0.001 0.000 0.186 206 G C 0.292 175.215 174.900 0.038 0.000 1.000 206 G CA -0.035 45.108 45.100 0.071 0.000 0.664 206 G HN 0.744 nan 8.290 nan 0.000 0.513 207 A N 0.099 122.966 122.820 0.079 0.000 2.531 207 A HA 0.592 4.913 4.320 0.001 0.000 0.236 207 A C 1.615 179.101 177.584 -0.163 0.000 1.062 207 A CA 1.563 53.587 52.037 -0.021 0.000 0.760 207 A CB 0.252 19.291 19.000 0.065 0.000 0.995 207 A HN 0.730 nan 8.150 nan 0.000 0.501 208 T N 1.060 115.401 114.554 -0.355 0.000 2.951 208 T HA 0.346 4.697 4.350 0.001 0.000 0.268 208 T C 1.058 175.492 174.700 -0.443 0.000 1.073 208 T CA 1.571 63.410 62.100 -0.436 0.000 1.134 208 T CB -0.203 68.263 68.868 -0.670 0.000 0.884 208 T HN 1.515 nan 8.240 nan 0.000 0.479 209 G N -0.297 108.217 108.800 -0.477 0.000 2.360 209 G HA2 0.459 4.420 3.960 0.001 0.000 0.276 209 G HA3 0.459 4.420 3.960 0.001 0.000 0.276 209 G C -1.914 172.985 174.900 -0.000 0.000 1.256 209 G CA -1.074 43.786 45.100 -0.399 0.000 0.890 209 G HN 0.239 nan 8.290 nan 0.000 0.486 210 F N 0.050 120.101 119.950 0.169 0.000 2.495 210 F HA 0.669 5.198 4.527 0.003 0.000 0.327 210 F C 0.145 176.004 175.800 0.097 0.000 1.103 210 F CA -0.980 57.094 58.000 0.124 0.000 0.949 210 F CB 2.472 41.502 39.000 0.051 0.000 1.142 210 F HN 0.076 nan 8.300 nan 0.000 0.457 211 I N 2.494 123.184 120.570 0.200 0.000 2.371 211 I HA 0.195 4.366 4.170 0.001 0.000 0.282 211 I C -0.238 175.881 176.117 0.003 0.000 1.031 211 I CA -0.122 61.168 61.300 -0.017 0.000 1.180 211 I CB 1.268 39.141 38.000 -0.212 0.000 1.336 211 I HN 0.486 nan 8.210 nan 0.000 0.467 212 S N 4.184 119.897 115.700 0.021 0.000 2.537 212 S HA 0.504 4.975 4.470 0.001 0.000 0.301 212 S C 0.685 175.285 174.600 0.000 0.000 1.092 212 S CA -0.604 57.609 58.200 0.021 0.000 1.048 212 S CB 1.955 65.193 63.200 0.063 0.000 1.053 212 S HN 0.326 nan 8.310 nan 0.000 0.501 213 V N 5.160 125.100 119.914 0.043 0.000 2.492 213 V HA 0.021 4.142 4.120 0.001 0.000 0.241 213 V C 2.091 178.295 176.094 0.184 0.000 1.041 213 V CA 1.419 63.800 62.300 0.136 0.000 1.057 213 V CB -0.585 31.309 31.823 0.118 0.000 0.711 213 V HN 0.931 nan 8.190 nan 0.000 0.468 214 I N -0.028 120.595 120.570 0.088 0.000 2.916 214 I HA -0.003 4.168 4.170 0.001 0.000 0.267 214 I C 2.168 178.331 176.117 0.077 0.000 1.263 214 I CA 1.344 62.693 61.300 0.083 0.000 1.471 214 I CB -0.549 37.473 38.000 0.036 0.000 1.089 214 I HN 0.149 nan 8.210 nan 0.000 0.468 215 A N 1.200 124.043 122.820 0.038 0.000 2.070 215 A HA -0.224 4.097 4.320 0.001 0.000 0.220 215 A C 1.862 179.436 177.584 -0.017 0.000 1.159 215 A CA 1.734 53.772 52.037 0.001 0.000 0.656 215 A CB -1.250 17.731 19.000 -0.031 0.000 0.800 215 A HN 0.649 nan 8.150 nan 0.000 0.453 216 H N -0.643 118.445 119.070 0.030 0.000 2.426 216 H HA -0.072 4.485 4.556 0.001 0.000 0.298 216 H C 1.615 176.986 175.328 0.072 0.000 1.107 216 H CA 2.054 58.130 56.048 0.046 0.000 1.298 216 H CB -0.038 29.741 29.762 0.028 0.000 1.377 216 H HN 0.460 nan 8.280 nan 0.000 0.519 217 L N -2.242 119.086 121.223 0.175 0.000 2.609 217 L HA 0.346 4.687 4.340 0.001 0.000 0.230 217 L C 1.296 178.223 176.870 0.096 0.000 1.064 217 L CA 0.502 55.420 54.840 0.131 0.000 0.873 217 L CB 0.606 42.722 42.059 0.095 0.000 1.139 217 L HN 0.112 nan 8.230 nan 0.000 0.490 218 A N -0.410 122.454 122.820 0.073 0.000 2.610 218 A HA 0.624 4.945 4.320 0.001 0.000 0.290 218 A C 1.599 179.208 177.584 0.043 0.000 1.001 218 A CA 0.443 52.512 52.037 0.053 0.000 1.004 218 A CB 0.033 19.062 19.000 0.048 0.000 1.220 218 A HN 0.131 nan 8.150 nan 0.000 0.507 219 A N 0.203 123.036 122.820 0.022 0.000 1.903 219 A HA -0.019 4.301 4.320 0.001 0.000 0.219 219 A C 2.278 179.870 177.584 0.014 0.000 1.191 219 A CA 2.441 54.481 52.037 0.005 0.000 0.638 219 A CB -1.105 17.863 19.000 -0.054 0.000 0.823 219 A HN 1.062 nan 8.150 nan 0.000 0.451 220 G N -1.309 107.491 108.800 0.001 0.000 2.440 220 G HA2 -0.250 3.711 3.960 0.001 0.000 0.218 220 G HA3 -0.250 3.711 3.960 0.001 0.000 0.218 220 G C 1.624 176.543 174.900 0.031 0.000 1.154 220 G CA 1.063 46.167 45.100 0.006 0.000 0.767 220 G HN 0.654 nan 8.290 nan 0.000 0.552 221 Q N -0.413 119.413 119.800 0.043 0.000 2.119 221 Q HA 0.100 4.441 4.340 0.001 0.000 0.201 221 Q C 2.684 178.738 176.000 0.090 0.000 0.972 221 Q CA 0.669 56.507 55.803 0.058 0.000 0.847 221 Q CB -0.201 28.568 28.738 0.052 0.000 0.903 221 Q HN 0.436 nan 8.270 nan 0.000 0.433 222 L N 0.206 121.495 121.223 0.111 0.000 2.083 222 L HA -0.194 4.147 4.340 0.001 0.000 0.209 222 L C 2.559 179.538 176.870 0.181 0.000 1.083 222 L CA 0.947 55.912 54.840 0.208 0.000 0.752 222 L CB -0.338 41.869 42.059 0.248 0.000 0.899 222 L HN 0.159 nan 8.230 nan 0.000 0.433 223 R N 1.001 121.554 120.500 0.089 0.000 2.073 223 R HA -0.181 4.160 4.340 0.001 0.000 0.234 223 R C 1.993 178.318 176.300 0.041 0.000 1.134 223 R CA 1.697 57.818 56.100 0.035 0.000 0.952 223 R CB -0.464 29.841 30.300 0.008 0.000 0.850 223 R HN 0.342 nan 8.270 nan 0.000 0.433 224 E N 0.165 120.396 120.200 0.052 0.000 2.130 224 E HA -0.223 4.128 4.350 0.001 0.000 0.196 224 E C 2.005 178.655 176.600 0.082 0.000 0.998 224 E CA 1.527 57.959 56.400 0.054 0.000 0.806 224 E CB -0.279 29.452 29.700 0.052 0.000 0.738 224 E HN 0.352 nan 8.360 nan 0.000 0.459 225 L N 0.606 121.902 121.223 0.122 0.000 2.056 225 L HA -0.164 4.176 4.340 0.001 0.000 0.207 225 L C 2.225 179.204 176.870 0.181 0.000 1.078 225 L CA 0.902 55.847 54.840 0.174 0.000 0.749 225 L CB -0.035 42.167 42.059 0.238 0.000 0.901 225 L HN 0.179 nan 8.230 nan 0.000 0.433 226 L N -0.831 120.455 121.223 0.104 0.000 2.012 226 L HA -0.241 4.100 4.340 0.001 0.000 0.210 226 L C 2.640 179.543 176.870 0.055 0.000 1.073 226 L CA 1.592 56.424 54.840 -0.014 0.000 0.748 226 L CB -0.459 41.496 42.059 -0.174 0.000 0.891 226 L HN 0.244 nan 8.230 nan 0.000 0.431 227 S N -0.268 115.458 115.700 0.043 0.000 2.368 227 S HA -0.167 4.303 4.470 0.001 0.000 0.225 227 S C 2.156 176.791 174.600 0.058 0.000 1.030 227 S CA 1.153 59.376 58.200 0.038 0.000 0.999 227 S CB -0.363 62.849 63.200 0.019 0.000 0.844 227 S HN 0.507 nan 8.310 nan 0.000 0.459 228 A N 0.941 123.810 122.820 0.081 0.000 1.877 228 A HA -0.068 4.253 4.320 0.001 0.000 0.216 228 A C 1.926 179.561 177.584 0.084 0.000 1.186 228 A CA 1.411 53.492 52.037 0.072 0.000 0.620 228 A CB -0.890 18.163 19.000 0.089 0.000 0.822 228 A HN 0.489 nan 8.150 nan 0.000 0.443 229 F N 0.984 120.948 119.950 0.025 0.000 2.134 229 F HA -0.008 4.520 4.527 0.000 0.000 0.299 229 F C 2.332 178.135 175.800 0.006 0.000 1.097 229 F CA 1.542 59.557 58.000 0.026 0.000 1.264 229 F CB -0.476 38.554 39.000 0.051 0.000 1.001 229 F HN 0.227 nan 8.300 nan 0.000 0.479 230 G N -1.138 107.764 108.800 0.171 0.000 2.448 230 G HA2 -0.247 3.713 3.960 0.001 0.000 0.219 230 G HA3 -0.247 3.713 3.960 0.001 0.000 0.219 230 G C 1.493 176.380 174.900 -0.022 0.000 1.127 230 G CA 0.938 46.093 45.100 0.091 0.000 0.766 230 G HN 0.478 nan 8.290 nan 0.000 0.552 231 S N -1.031 114.643 115.700 -0.043 0.000 2.577 231 S HA 0.415 4.886 4.470 0.001 0.000 0.219 231 S C 1.691 176.228 174.600 -0.105 0.000 0.962 231 S CA 0.831 58.995 58.200 -0.060 0.000 0.921 231 S CB 0.235 63.416 63.200 -0.032 0.000 0.789 231 S HN 1.442 nan 8.310 nan 0.000 0.497 232 G N 1.522 110.205 108.800 -0.195 0.000 2.176 232 G HA2 -0.257 3.704 3.960 0.001 0.000 0.253 232 G HA3 -0.257 3.704 3.960 0.001 0.000 0.253 232 G C -0.169 174.622 174.900 -0.181 0.000 0.979 232 G CA 0.078 45.033 45.100 -0.240 0.000 0.641 232 G HN 0.615 nan 8.290 nan 0.000 0.530 233 D N 1.285 121.610 120.400 -0.124 0.000 2.508 233 D HA 0.354 4.995 4.640 0.001 0.000 0.224 233 D C 1.890 178.160 176.300 -0.050 0.000 1.171 233 D CA -0.672 53.288 54.000 -0.067 0.000 1.006 233 D CB -0.321 40.463 40.800 -0.026 0.000 1.073 233 D HN 0.168 nan 8.370 nan 0.000 0.513 234 I N 1.908 122.435 120.570 -0.072 0.000 2.406 234 I HA -0.103 4.068 4.170 0.001 0.000 0.249 234 I C 2.313 178.458 176.117 0.047 0.000 1.122 234 I CA 0.486 61.780 61.300 -0.010 0.000 1.431 234 I CB -1.485 36.495 38.000 -0.033 0.000 1.087 234 I HN 0.336 nan 8.210 nan 0.000 0.424 235 A N 1.072 123.905 122.820 0.021 0.000 1.917 235 A HA -0.228 4.093 4.320 0.001 0.000 0.219 235 A C 2.472 180.080 177.584 0.041 0.000 1.182 235 A CA 2.693 54.747 52.037 0.028 0.000 0.633 235 A CB -1.130 17.878 19.000 0.013 0.000 0.819 235 A HN 0.418 nan 8.150 nan 0.000 0.448 236 T N -0.333 114.245 114.554 0.040 0.000 2.896 236 T HA 0.137 4.487 4.350 0.001 0.000 0.263 236 T C 2.228 176.973 174.700 0.076 0.000 1.050 236 T CA 1.230 63.359 62.100 0.048 0.000 1.140 236 T CB -0.348 68.543 68.868 0.038 0.000 0.877 236 T HN 0.596 nan 8.240 nan 0.000 0.457 237 A N 1.638 124.524 122.820 0.110 0.000 1.933 237 A HA -0.102 4.219 4.320 0.001 0.000 0.218 237 A C 2.249 179.912 177.584 0.132 0.000 1.175 237 A CA 1.864 53.999 52.037 0.164 0.000 0.628 237 A CB -0.497 18.675 19.000 0.286 0.000 0.814 237 A HN 0.401 nan 8.150 nan 0.000 0.444 238 R N -0.044 120.523 120.500 0.112 0.000 2.073 238 R HA -0.101 4.240 4.340 0.001 0.000 0.229 238 R C 2.250 178.585 176.300 0.059 0.000 1.120 238 R CA 1.828 57.978 56.100 0.083 0.000 0.967 238 R CB -0.262 30.081 30.300 0.072 0.000 0.862 238 R HN 0.529 nan 8.270 nan 0.000 0.436 239 K N 0.358 120.790 120.400 0.053 0.000 2.097 239 K HA -0.105 4.216 4.320 0.001 0.000 0.206 239 K C 1.869 178.495 176.600 0.043 0.000 1.049 239 K CA 1.577 57.888 56.287 0.041 0.000 0.933 239 K CB -0.060 32.461 32.500 0.035 0.000 0.717 239 K HN 0.237 nan 8.250 nan 0.000 0.442 240 I N 1.136 121.739 120.570 0.055 0.000 2.252 240 I HA -0.240 3.930 4.170 0.001 0.000 0.245 240 I C 2.239 178.386 176.117 0.050 0.000 1.102 240 I CA 1.257 62.591 61.300 0.057 0.000 1.385 240 I CB -0.502 37.544 38.000 0.076 0.000 1.064 240 I HN 0.319 nan 8.210 nan 0.000 0.414 241 N N 1.315 120.047 118.700 0.054 0.000 2.149 241 N HA -0.186 4.555 4.740 0.001 0.000 0.188 241 N C 1.794 177.314 175.510 0.017 0.000 1.019 241 N CA 1.319 54.386 53.050 0.030 0.000 0.857 241 N CB 0.050 38.555 38.487 0.031 0.000 0.997 241 N HN 0.103 nan 8.380 nan 0.000 0.426 242 I N 0.869 121.453 120.570 0.023 0.000 2.179 242 I HA -0.156 4.015 4.170 0.001 0.000 0.242 242 I C 2.292 178.419 176.117 0.016 0.000 1.088 242 I CA 1.137 62.448 61.300 0.017 0.000 1.357 242 I CB -1.753 36.259 38.000 0.019 0.000 1.051 242 I HN 0.210 nan 8.210 nan 0.000 0.409 243 A N 0.825 123.658 122.820 0.022 0.000 1.908 243 A HA -0.176 4.145 4.320 0.001 0.000 0.218 243 A C 2.221 179.816 177.584 0.019 0.000 1.181 243 A CA 2.303 54.353 52.037 0.021 0.000 0.627 243 A CB -0.995 18.021 19.000 0.026 0.000 0.818 243 A HN 0.384 nan 8.150 nan 0.000 0.445 244 V N -3.401 116.524 119.914 0.018 0.000 3.623 244 V HA 0.376 4.496 4.120 0.001 0.000 0.271 244 V C 2.163 178.260 176.094 0.006 0.000 1.248 244 V CA 0.893 63.202 62.300 0.014 0.000 1.156 244 V CB -1.066 30.765 31.823 0.014 0.000 0.870 244 V HN 0.499 nan 8.190 nan 0.000 0.453 245 A N 1.370 124.193 122.820 0.004 0.000 1.948 245 A HA -0.067 4.254 4.320 0.001 0.000 0.220 245 A C 0.635 178.221 177.584 0.003 0.000 1.177 245 A CA 2.244 54.281 52.037 -0.000 0.000 0.636 245 A CB -1.857 17.144 19.000 0.001 0.000 0.815 245 A HN 0.622 nan 8.150 nan 0.000 0.449 246 P HA -0.143 nan 4.420 nan 0.000 0.218 246 P C 1.348 178.653 177.300 0.008 0.000 1.148 246 P CA 0.861 63.965 63.100 0.007 0.000 0.822 246 P CB -0.131 31.575 31.700 0.009 0.000 0.784 247 L N -1.442 119.787 121.223 0.010 0.000 2.109 247 L HA -0.160 4.181 4.340 0.001 0.000 0.207 247 L C 2.728 179.604 176.870 0.010 0.000 1.086 247 L CA 1.250 56.097 54.840 0.013 0.000 0.760 247 L CB -1.215 40.855 42.059 0.019 0.000 0.910 247 L HN 0.143 nan 8.230 nan 0.000 0.437 248 C N 0.797 120.099 119.300 0.004 0.000 2.446 248 C HA -0.112 4.349 4.460 0.001 0.000 0.277 248 C C 2.707 177.700 174.990 0.005 0.000 1.275 248 C CA 0.929 59.948 59.018 0.002 0.000 1.727 248 C CB -0.946 26.789 27.740 -0.009 0.000 2.010 248 C HN 0.555 nan 8.230 nan 0.000 0.486 249 N N 1.707 120.410 118.700 0.004 0.000 2.069 249 N HA -0.093 4.648 4.740 0.001 0.000 0.191 249 N C 2.026 177.539 175.510 0.006 0.000 1.031 249 N CA 1.956 55.009 53.050 0.005 0.000 0.852 249 N CB -0.893 37.597 38.487 0.004 0.000 1.018 249 N HN 0.666 nan 8.380 nan 0.000 0.423 250 A N 1.396 124.220 122.820 0.006 0.000 1.908 250 A HA -0.131 4.189 4.320 0.001 0.000 0.218 250 A C 2.275 179.862 177.584 0.005 0.000 1.181 250 A CA 1.481 53.521 52.037 0.005 0.000 0.627 250 A CB -0.633 18.370 19.000 0.005 0.000 0.818 250 A HN 0.274 nan 8.150 nan 0.000 0.445 251 M N -0.345 119.260 119.600 0.008 0.000 2.149 251 M HA -0.158 4.322 4.480 0.001 0.000 0.261 251 M C 2.168 178.474 176.300 0.010 0.000 1.064 251 M CA 1.856 57.162 55.300 0.010 0.000 1.102 251 M CB -0.142 32.468 32.600 0.017 0.000 1.369 251 M HN 0.434 nan 8.290 nan 0.000 0.408 252 S N 0.126 115.832 115.700 0.010 0.000 2.382 252 S HA -0.093 4.378 4.470 0.001 0.000 0.228 252 S C 1.682 176.286 174.600 0.007 0.000 1.027 252 S CA 1.031 59.237 58.200 0.010 0.000 0.991 252 S CB -0.261 62.944 63.200 0.009 0.000 0.823 252 S HN 0.534 nan 8.310 nan 0.000 0.469 253 R N 0.375 120.878 120.500 0.005 0.000 2.090 253 R HA 0.113 4.454 4.340 0.001 0.000 0.228 253 R C 1.718 178.019 176.300 0.001 0.000 1.110 253 R CA 0.954 57.056 56.100 0.003 0.000 0.973 253 R CB -0.206 30.095 30.300 0.002 0.000 0.869 253 R HN 0.370 nan 8.270 nan 0.000 0.440 254 L N -1.201 120.022 121.223 0.000 0.000 2.609 254 L HA 0.293 4.634 4.340 0.001 0.000 0.230 254 L C 0.780 177.647 176.870 -0.004 0.000 1.064 254 L CA 0.138 54.976 54.840 -0.003 0.000 0.873 254 L CB 0.249 42.303 42.059 -0.007 0.000 1.139 254 L HN 0.297 nan 8.230 nan 0.000 0.490 255 G N -0.056 108.744 108.800 0.000 0.000 2.755 255 G HA2 -0.187 3.774 3.960 0.001 0.000 0.686 255 G HA3 -0.187 3.774 3.960 0.001 0.000 0.686 255 G C 0.696 175.595 174.900 -0.002 0.000 1.427 255 G CA -0.337 44.764 45.100 0.002 0.000 0.873 255 G HN 0.274 nan 8.290 nan 0.000 0.580 256 G N -0.791 108.013 108.800 0.006 0.000 2.418 256 G HA2 0.071 4.032 3.960 0.001 0.000 0.217 256 G HA3 0.071 4.032 3.960 0.001 0.000 0.217 256 G C 1.934 176.811 174.900 -0.037 0.000 1.158 256 G CA 2.289 47.391 45.100 0.003 0.000 0.771 256 G HN 1.346 nan 8.290 nan 0.000 0.545 257 V N 0.878 120.773 119.914 -0.031 0.000 2.237 257 V HA -0.189 3.932 4.120 0.001 0.000 0.245 257 V C 3.166 179.220 176.094 -0.066 0.000 1.046 257 V CA 2.445 64.713 62.300 -0.054 0.000 1.007 257 V CB -1.038 30.771 31.823 -0.022 0.000 0.638 257 V HN 0.384 nan 8.190 nan 0.000 0.445 258 T N 0.465 114.996 114.554 -0.038 0.000 2.684 258 T HA -0.219 4.132 4.350 0.001 0.000 0.267 258 T C 1.896 176.567 174.700 -0.047 0.000 1.036 258 T CA 2.080 64.159 62.100 -0.034 0.000 1.148 258 T CB -0.370 68.487 68.868 -0.018 0.000 0.863 258 T HN 0.384 nan 8.240 nan 0.000 0.436 259 L N 0.754 121.950 121.223 -0.045 0.000 2.017 259 L HA -0.093 4.248 4.340 0.001 0.000 0.208 259 L C 2.485 179.306 176.870 -0.082 0.000 1.073 259 L CA 1.545 56.358 54.840 -0.044 0.000 0.745 259 L CB -0.428 41.617 42.059 -0.023 0.000 0.894 259 L HN 0.111 nan 8.230 nan 0.000 0.432 260 S N -0.288 115.322 115.700 -0.151 0.000 2.382 260 S HA -0.152 4.319 4.470 0.001 0.000 0.228 260 S C 1.895 176.342 174.600 -0.254 0.000 1.027 260 S CA 1.435 59.448 58.200 -0.310 0.000 0.991 260 S CB -0.211 62.574 63.200 -0.690 0.000 0.823 260 S HN 0.441 nan 8.310 nan 0.000 0.469 261 K N 1.256 121.544 120.400 -0.186 0.000 2.076 261 K HA 0.139 4.460 4.320 0.001 0.000 0.204 261 K C 2.435 178.987 176.600 -0.081 0.000 1.051 261 K CA 0.987 57.194 56.287 -0.132 0.000 0.949 261 K CB -0.275 32.165 32.500 -0.101 0.000 0.726 261 K HN 0.310 nan 8.250 nan 0.000 0.443 262 A N 1.298 124.080 122.820 -0.063 0.000 1.930 262 A HA -0.063 4.258 4.320 0.001 0.000 0.217 262 A C 2.356 179.919 177.584 -0.034 0.000 1.175 262 A CA 1.838 53.852 52.037 -0.039 0.000 0.627 262 A CB -0.933 18.050 19.000 -0.028 0.000 0.815 262 A HN 0.409 nan 8.150 nan 0.000 0.443 263 G N -0.490 108.286 108.800 -0.039 0.000 2.403 263 G HA2 -0.050 3.911 3.960 0.001 0.000 0.216 263 G HA3 -0.050 3.911 3.960 0.001 0.000 0.216 263 G C 1.534 176.424 174.900 -0.016 0.000 1.154 263 G CA 0.805 45.894 45.100 -0.019 0.000 0.784 263 G HN 0.405 nan 8.290 nan 0.000 0.538 264 L N -0.232 120.971 121.223 -0.033 0.000 2.093 264 L HA 0.018 4.359 4.340 0.001 0.000 0.208 264 L C 2.918 179.763 176.870 -0.041 0.000 1.085 264 L CA 1.008 55.830 54.840 -0.030 0.000 0.755 264 L CB -0.259 41.776 42.059 -0.040 0.000 0.904 264 L HN 0.189 nan 8.230 nan 0.000 0.435 265 R N 0.472 120.948 120.500 -0.039 0.000 2.081 265 R HA -0.168 4.172 4.340 0.001 0.000 0.235 265 R C 2.330 178.614 176.300 -0.026 0.000 1.131 265 R CA 1.355 57.435 56.100 -0.033 0.000 0.960 265 R CB -0.241 30.043 30.300 -0.027 0.000 0.856 265 R HN 0.270 nan 8.270 nan 0.000 0.436 266 L N 0.542 121.753 121.223 -0.020 0.000 2.127 266 L HA -0.207 4.133 4.340 0.001 0.000 0.211 266 L C 2.304 179.167 176.870 -0.013 0.000 1.089 266 L CA 1.506 56.339 54.840 -0.013 0.000 0.757 266 L CB -0.231 41.824 42.059 -0.006 0.000 0.899 266 L HN 0.336 nan 8.230 nan 0.000 0.434 267 Q N -0.791 118.999 119.800 -0.017 0.000 2.451 267 Q HA 0.065 4.406 4.340 0.001 0.000 0.206 267 Q C 1.303 177.277 176.000 -0.043 0.000 0.947 267 Q CA 0.592 56.383 55.803 -0.020 0.000 0.937 267 Q CB 0.502 29.234 28.738 -0.010 0.000 1.025 267 Q HN 0.609 nan 8.270 nan 0.000 0.511 268 G N 1.067 109.840 108.800 -0.046 0.000 2.148 268 G HA2 -0.214 3.747 3.960 0.001 0.000 0.203 268 G HA3 -0.214 3.747 3.960 0.001 0.000 0.203 268 G C -0.037 174.822 174.900 -0.069 0.000 0.993 268 G CA -0.427 44.644 45.100 -0.049 0.000 0.661 268 G HN 0.255 nan 8.290 nan 0.000 0.518 269 I N 1.955 122.473 120.570 -0.085 0.000 2.460 269 I HA 0.288 4.459 4.170 0.001 0.000 0.277 269 I C -0.397 175.682 176.117 -0.063 0.000 1.057 269 I CA -0.771 60.472 61.300 -0.095 0.000 1.179 269 I CB 1.372 39.278 38.000 -0.157 0.000 1.329 269 I HN 0.032 nan 8.210 nan 0.000 0.478 270 D N 5.689 126.061 120.400 -0.046 0.000 2.343 270 D HA 0.122 4.763 4.640 0.001 0.000 0.255 270 D C 0.642 176.920 176.300 -0.037 0.000 1.187 270 D CA 0.073 54.052 54.000 -0.035 0.000 0.875 270 D CB 1.780 42.567 40.800 -0.022 0.000 1.136 270 D HN 0.366 nan 8.370 nan 0.000 0.469 271 V N 1.572 121.457 119.914 -0.047 0.000 3.085 271 V HA 0.516 4.636 4.120 0.001 0.000 0.345 271 V C 0.958 177.016 176.094 -0.060 0.000 1.397 271 V CA 0.350 62.610 62.300 -0.066 0.000 1.165 271 V CB -0.241 31.524 31.823 -0.097 0.000 1.153 271 V HN 0.759 nan 8.190 nan 0.000 0.495 272 G N 1.113 109.905 108.800 -0.014 0.000 2.645 272 G HA2 -0.171 3.790 3.960 0.001 0.000 0.239 272 G HA3 -0.171 3.790 3.960 0.001 0.000 0.239 272 G C -0.791 174.130 174.900 0.035 0.000 1.331 272 G CA 0.363 45.484 45.100 0.035 0.000 0.890 272 G HN 0.588 nan 8.290 nan 0.000 0.572 273 D N 0.931 121.391 120.400 0.100 0.000 2.374 273 D HA 0.668 5.309 4.640 0.001 0.000 0.239 273 D C -2.226 174.185 176.300 0.186 0.000 0.991 273 D CA -0.979 53.076 54.000 0.091 0.000 0.960 273 D CB 1.408 42.248 40.800 0.066 0.000 1.284 273 D HN 0.254 nan 8.370 nan 0.000 0.512 274 P HA 0.231 nan 4.420 nan 0.000 0.272 274 P C -0.382 177.014 177.300 0.160 0.000 1.240 274 P CA -0.251 62.957 63.100 0.180 0.000 0.791 274 P CB 0.759 32.506 31.700 0.077 0.000 0.978 275 R N 0.975 121.569 120.500 0.157 0.000 2.404 275 R HA 0.366 4.707 4.340 0.001 0.000 0.291 275 R C -0.000 176.298 176.300 -0.003 0.000 1.025 275 R CA -0.922 55.172 56.100 -0.010 0.000 0.991 275 R CB 0.260 30.480 30.300 -0.132 0.000 1.053 275 R HN 0.461 nan 8.270 nan 0.000 0.479 276 L N 4.590 125.797 121.223 -0.028 0.000 2.593 276 L HA -0.034 4.307 4.340 0.001 0.000 0.287 276 L C -0.905 175.946 176.870 -0.031 0.000 1.243 276 L CA -0.654 54.171 54.840 -0.026 0.000 0.890 276 L CB 0.288 42.328 42.059 -0.031 0.000 1.134 276 L HN 0.530 nan 8.230 nan 0.000 0.502 277 P HA -0.016 nan 4.420 nan 0.000 0.249 277 P C -0.111 177.179 177.300 -0.017 0.000 1.229 277 P CA 0.242 63.327 63.100 -0.025 0.000 0.788 277 P CB 0.346 32.026 31.700 -0.033 0.000 1.072 278 Q N 0.952 120.746 119.800 -0.009 0.000 2.394 278 Q HA 0.306 4.647 4.340 0.001 0.000 0.248 278 Q C 0.384 176.388 176.000 0.007 0.000 0.992 278 Q CA -0.089 55.714 55.803 0.001 0.000 0.888 278 Q CB 1.398 30.145 28.738 0.015 0.000 1.257 278 Q HN 0.043 nan 8.270 nan 0.000 0.462 279 V N -2.645 117.273 119.914 0.006 0.000 2.925 279 V HA 0.867 4.988 4.120 0.001 0.000 0.311 279 V C -0.395 175.702 176.094 0.006 0.000 1.104 279 V CA -1.394 60.909 62.300 0.005 0.000 0.954 279 V CB 1.600 33.423 31.823 -0.001 0.000 1.022 279 V HN 0.838 nan 8.190 nan 0.000 0.427 280 A N 2.521 125.346 122.820 0.008 0.000 2.462 280 A HA 0.761 5.082 4.320 0.001 0.000 0.243 280 A C 0.914 178.497 177.584 -0.002 0.000 1.076 280 A CA 0.243 52.282 52.037 0.004 0.000 0.773 280 A CB 0.123 19.128 19.000 0.008 0.000 1.010 280 A HN 2.364 nan 8.150 nan 0.000 0.493 281 A N 2.281 125.098 122.820 -0.006 0.000 2.561 281 A HA 0.452 4.772 4.320 0.001 0.000 0.234 281 A C 1.106 178.687 177.584 -0.004 0.000 1.055 281 A CA 0.626 52.659 52.037 -0.007 0.000 0.756 281 A CB -0.610 18.384 19.000 -0.010 0.000 0.986 281 A HN 1.663 nan 8.150 nan 0.000 0.505 282 T N 0.754 115.306 114.554 -0.004 0.000 2.828 282 T HA 0.363 4.714 4.350 0.001 0.000 0.290 282 T C -1.774 172.924 174.700 -0.003 0.000 1.019 282 T CA -1.018 61.081 62.100 -0.003 0.000 1.031 282 T CB 0.431 69.298 68.868 -0.002 0.000 1.001 282 T HN 0.358 nan 8.240 nan 0.000 0.531 283 P HA -0.176 nan 4.420 nan 0.000 0.216 283 P C 1.596 178.895 177.300 -0.002 0.000 1.153 283 P CA 1.545 64.644 63.100 -0.002 0.000 0.858 283 P CB -0.030 31.669 31.700 -0.002 0.000 0.789 284 E N -0.097 120.102 120.200 -0.001 0.000 2.152 284 E HA -0.199 4.152 4.350 0.001 0.000 0.192 284 E C 1.887 178.486 176.600 -0.001 0.000 0.983 284 E CA 0.814 57.214 56.400 -0.001 0.000 0.818 284 E CB -0.880 28.820 29.700 -0.001 0.000 0.758 284 E HN 0.300 nan 8.360 nan 0.000 0.467 285 Q N 0.559 120.358 119.800 -0.002 0.000 2.170 285 Q HA -0.082 4.259 4.340 0.001 0.000 0.203 285 Q C 2.225 178.223 176.000 -0.003 0.000 0.976 285 Q CA 1.350 57.152 55.803 -0.002 0.000 0.858 285 Q CB -0.112 28.624 28.738 -0.004 0.000 0.907 285 Q HN 0.408 nan 8.270 nan 0.000 0.433 286 I N 0.683 121.251 120.570 -0.004 0.000 2.202 286 I HA -0.253 3.917 4.170 0.001 0.000 0.242 286 I C 1.516 177.631 176.117 -0.002 0.000 1.091 286 I CA 0.966 62.264 61.300 -0.004 0.000 1.368 286 I CB -0.142 37.855 38.000 -0.005 0.000 1.058 286 I HN 0.112 nan 8.210 nan 0.000 0.410 287 D N 1.156 121.555 120.400 -0.001 0.000 2.097 287 D HA -0.169 4.471 4.640 0.001 0.000 0.195 287 D C 2.261 178.561 176.300 0.001 0.000 0.989 287 D CA 1.660 55.660 54.000 -0.000 0.000 0.827 287 D CB -0.293 40.507 40.800 0.000 0.000 0.966 287 D HN 0.343 nan 8.370 nan 0.000 0.456 288 A N 0.515 123.336 122.820 0.001 0.000 1.933 288 A HA -0.121 4.200 4.320 0.001 0.000 0.218 288 A C 2.107 179.692 177.584 0.002 0.000 1.175 288 A CA 0.910 52.947 52.037 0.001 0.000 0.628 288 A CB -0.598 18.403 19.000 0.001 0.000 0.814 288 A HN 0.234 nan 8.150 nan 0.000 0.444 289 L N -0.195 121.029 121.223 0.001 0.000 2.027 289 L HA -0.009 4.331 4.340 0.001 0.000 0.206 289 L C 2.661 179.533 176.870 0.004 0.000 1.074 289 L CA 2.155 56.996 54.840 0.001 0.000 0.745 289 L CB -0.987 41.071 42.059 -0.002 0.000 0.898 289 L HN 0.330 nan 8.230 nan 0.000 0.433 290 A N -0.327 122.495 122.820 0.003 0.000 1.908 290 A HA -0.172 4.149 4.320 0.001 0.000 0.218 290 A C 2.464 180.052 177.584 0.006 0.000 1.181 290 A CA 2.146 54.186 52.037 0.004 0.000 0.627 290 A CB -1.260 17.741 19.000 0.002 0.000 0.818 290 A HN 0.598 nan 8.150 nan 0.000 0.445 291 A N -0.138 122.686 122.820 0.005 0.000 1.877 291 A HA -0.197 4.123 4.320 0.001 0.000 0.216 291 A C 1.805 179.393 177.584 0.007 0.000 1.186 291 A CA 1.866 53.907 52.037 0.006 0.000 0.620 291 A CB -0.625 18.378 19.000 0.005 0.000 0.822 291 A HN 0.477 nan 8.150 nan 0.000 0.443 292 D N -0.452 119.953 120.400 0.007 0.000 2.144 292 D HA -0.138 4.503 4.640 0.001 0.000 0.199 292 D C 2.030 178.337 176.300 0.012 0.000 0.984 292 D CA 1.380 55.385 54.000 0.009 0.000 0.834 292 D CB -0.290 40.515 40.800 0.008 0.000 0.955 292 D HN 0.514 nan 8.370 nan 0.000 0.465 293 M N 0.036 119.643 119.600 0.013 0.000 2.123 293 M HA -0.065 4.416 4.480 0.001 0.000 0.263 293 M C 2.315 178.626 176.300 0.017 0.000 1.069 293 M CA 1.088 56.398 55.300 0.017 0.000 1.133 293 M CB -0.089 32.520 32.600 0.017 0.000 1.356 293 M HN -0.114 nan 8.290 nan 0.000 0.415 294 R N 0.474 120.982 120.500 0.014 0.000 2.096 294 R HA -0.159 4.182 4.340 0.001 0.000 0.240 294 R C 2.341 178.649 176.300 0.014 0.000 1.139 294 R CA 1.724 57.832 56.100 0.013 0.000 0.952 294 R CB -0.787 29.519 30.300 0.010 0.000 0.854 294 R HN 0.397 nan 8.270 nan 0.000 0.436 295 A N 1.239 124.066 122.820 0.013 0.000 1.940 295 A HA -0.137 4.184 4.320 0.001 0.000 0.219 295 A C 2.236 179.829 177.584 0.015 0.000 1.176 295 A CA 1.837 53.882 52.037 0.013 0.000 0.631 295 A CB -0.519 18.487 19.000 0.011 0.000 0.814 295 A HN 0.432 nan 8.150 nan 0.000 0.446 296 A N -1.669 121.161 122.820 0.017 0.000 2.238 296 A HA 0.392 4.712 4.320 0.001 0.000 0.208 296 A C 1.116 178.715 177.584 0.024 0.000 1.177 296 A CA 0.975 53.024 52.037 0.021 0.000 0.804 296 A CB -0.614 18.399 19.000 0.022 0.000 0.823 296 A HN 1.000 nan 8.150 nan 0.000 0.482 297 S N -1.975 113.738 115.700 0.022 0.000 3.749 297 S HA -0.164 4.307 4.470 0.001 0.000 0.348 297 S C 0.537 175.154 174.600 0.028 0.000 1.045 297 S CA 0.875 59.089 58.200 0.023 0.000 1.051 297 S CB -2.283 60.930 63.200 0.023 0.000 0.898 297 S HN 1.723 nan 8.310 nan 0.000 0.472 298 V N -2.733 117.199 119.914 0.030 0.000 3.078 298 V HA 0.782 4.903 4.120 0.001 0.000 0.344 298 V C -0.306 175.808 176.094 0.034 0.000 1.409 298 V CA -0.287 62.035 62.300 0.038 0.000 1.146 298 V CB 1.045 32.895 31.823 0.046 0.000 1.126 298 V HN 0.366 nan 8.190 nan 0.000 0.513 299 L N 1.413 122.652 121.223 0.025 0.000 2.562 299 L HA 0.696 5.037 4.340 0.001 0.000 0.266 299 L C -0.003 176.876 176.870 0.016 0.000 0.949 299 L CA -0.374 54.477 54.840 0.019 0.000 0.879 299 L CB 2.066 44.134 42.059 0.015 0.000 1.278 299 L HN 0.143 nan 8.230 nan 0.000 0.404 300 R N 0.000 120.509 120.500 0.014 0.000 2.786 300 R HA 0.000 4.341 4.340 0.001 0.000 0.208 300 R CA 0.000 56.107 56.100 0.012 0.000 0.921 300 R CB 0.000 30.306 30.300 0.011 0.000 0.687 300 R HN 0.000 nan 8.270 nan 0.000 0.535