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 1rxu_1_C DATA FIRST_RESID 4 DATA SEQUENCE SDVFHLGLTK NDLQGATLAI VPGDPDRVEK IAALMDKPVK LASHREFTTW DATA SEQUENCE RAELDGKPVI VCSTGIGGPS TSIAVEELAQ LGIRTFLRIG TTGAIQPHIN DATA SEQUENCE VGDVLVTTAS VRLDGASLHF APLEFPAVAD FECTTALVEA AKSIGATTHV DATA SEQUENCE GVTASSDTFY PGQERYDTYS GRVVRHFKGS MEEWQAMGVM NYEMESATLL DATA SEQUENCE TMCASQGLRA GMVAGVIVNR TQQEIPNAET MKQTESHAVK IVVEAARRLL 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.596 174.600 -0.006 0.000 1.055 4 S CA 0.000 58.189 58.200 -0.018 0.000 1.107 4 S CB 0.000 63.168 63.200 -0.054 0.000 0.593 5 D N 1.207 121.609 120.400 0.003 0.000 2.346 5 D HA 0.196 4.802 4.640 -0.057 0.000 0.206 5 D C 0.779 177.097 176.300 0.030 0.000 1.001 5 D CA 1.317 55.326 54.000 0.016 0.000 0.871 5 D CB 0.776 41.585 40.800 0.016 0.000 0.943 5 D HN 0.625 nan 8.370 nan 0.000 0.518 6 V N -2.335 117.595 119.914 0.027 0.000 2.914 6 V HA 0.388 4.474 4.120 -0.057 0.000 0.314 6 V C 0.833 176.961 176.094 0.058 0.000 1.084 6 V CA -1.057 61.278 62.300 0.057 0.000 0.963 6 V CB 1.726 33.577 31.823 0.046 0.000 1.025 6 V HN -0.086 nan 8.190 nan 0.000 0.432 7 F N 1.019 120.932 119.950 -0.061 0.000 2.186 7 F HA -0.040 4.452 4.527 -0.059 0.000 0.299 7 F C 1.946 177.565 175.800 -0.301 0.000 1.090 7 F CA 2.419 60.306 58.000 -0.188 0.000 1.307 7 F CB 0.218 39.075 39.000 -0.238 0.000 1.019 7 F HN 0.841 nan 8.300 nan 0.000 0.489 8 H N -1.190 117.790 119.070 -0.151 0.000 2.430 8 H HA 0.194 4.714 4.556 -0.060 0.000 0.297 8 H C 2.023 177.243 175.328 -0.180 0.000 1.016 8 H CA 0.933 56.847 56.048 -0.224 0.000 1.294 8 H CB -0.178 29.479 29.762 -0.175 0.000 1.465 8 H HN 0.103 nan 8.280 nan 0.000 0.547 9 L N -0.144 121.046 121.223 -0.055 0.000 2.291 9 L HA 0.105 4.411 4.340 -0.057 0.000 0.214 9 L C 0.951 177.888 176.870 0.111 0.000 1.120 9 L CA 0.744 55.591 54.840 0.011 0.000 0.799 9 L CB -0.449 41.585 42.059 -0.042 0.000 0.925 9 L HN 0.553 nan 8.230 nan 0.000 0.446 10 G N 1.443 110.215 108.800 -0.045 0.000 2.314 10 G HA2 -0.264 3.662 3.960 -0.057 0.000 0.292 10 G HA3 -0.264 3.662 3.960 -0.057 0.000 0.292 10 G C -0.243 174.690 174.900 0.055 0.000 1.059 10 G CA 0.115 45.178 45.100 -0.062 0.000 0.982 10 G HN 0.256 nan 8.290 nan 0.000 0.505 11 L N -0.444 120.795 121.223 0.027 0.000 2.301 11 L HA 0.903 5.209 4.340 -0.057 0.000 0.264 11 L C 0.670 177.549 176.870 0.014 0.000 1.016 11 L CA -0.629 54.229 54.840 0.029 0.000 0.821 11 L CB 2.451 44.531 42.059 0.036 0.000 1.346 11 L HN 0.383 nan 8.230 nan 0.000 0.429 12 T N -3.551 111.010 114.554 0.011 0.000 2.908 12 T HA 0.301 4.617 4.350 -0.057 0.000 0.290 12 T C 0.517 175.222 174.700 0.009 0.000 1.034 12 T CA -0.845 61.260 62.100 0.008 0.000 1.010 12 T CB 2.075 70.946 68.868 0.004 0.000 1.068 12 T HN 0.635 nan 8.240 nan 0.000 0.481 13 K N 0.893 121.299 120.400 0.009 0.000 2.218 13 K HA -0.188 4.097 4.320 -0.057 0.000 0.205 13 K C 2.009 178.611 176.600 0.003 0.000 1.046 13 K CA 1.520 57.811 56.287 0.008 0.000 0.933 13 K CB -0.188 32.317 32.500 0.009 0.000 0.728 13 K HN 0.703 nan 8.250 nan 0.000 0.454 14 N N 0.361 119.062 118.700 0.001 0.000 2.309 14 N HA -0.141 4.564 4.740 -0.057 0.000 0.182 14 N C 0.813 176.320 175.510 -0.005 0.000 1.018 14 N CA 0.950 53.999 53.050 -0.002 0.000 0.876 14 N CB 0.087 38.572 38.487 -0.003 0.000 0.972 14 N HN 0.230 nan 8.380 nan 0.000 0.434 15 D N 0.786 121.184 120.400 -0.004 0.000 2.178 15 D HA -0.116 4.490 4.640 -0.057 0.000 0.201 15 D C 1.819 178.115 176.300 -0.006 0.000 0.980 15 D CA 0.625 54.620 54.000 -0.008 0.000 0.842 15 D CB 0.014 40.810 40.800 -0.006 0.000 0.948 15 D HN 0.260 nan 8.370 nan 0.000 0.472 16 L N 0.091 121.314 121.223 -0.001 0.000 2.313 16 L HA -0.008 4.298 4.340 -0.057 0.000 0.214 16 L C 0.823 177.691 176.870 -0.004 0.000 1.119 16 L CA 0.712 55.552 54.840 -0.001 0.000 0.809 16 L CB -0.363 41.695 42.059 -0.002 0.000 0.933 16 L HN -0.004 nan 8.230 nan 0.000 0.449 17 Q N -0.521 119.276 119.800 -0.005 0.000 2.468 17 Q HA -0.256 4.050 4.340 -0.057 0.000 0.289 17 Q C 1.023 177.019 176.000 -0.007 0.000 1.299 17 Q CA 0.373 56.173 55.803 -0.005 0.000 0.838 17 Q CB -1.677 27.058 28.738 -0.005 0.000 1.195 17 Q HN 0.619 nan 8.270 nan 0.000 0.456 18 G N -2.277 106.518 108.800 -0.008 0.000 2.159 18 G HA2 -0.259 3.667 3.960 -0.057 0.000 0.256 18 G HA3 -0.259 3.667 3.960 -0.057 0.000 0.256 18 G C 0.273 175.163 174.900 -0.018 0.000 0.977 18 G CA 0.175 45.269 45.100 -0.011 0.000 0.652 18 G HN 1.181 nan 8.290 nan 0.000 0.531 19 A N -0.019 122.789 122.820 -0.020 0.000 2.531 19 A HA 0.587 4.873 4.320 -0.057 0.000 0.236 19 A C 1.485 179.037 177.584 -0.052 0.000 1.062 19 A CA 1.800 53.817 52.037 -0.032 0.000 0.760 19 A CB 0.236 19.219 19.000 -0.029 0.000 0.995 19 A HN 1.582 nan 8.150 nan 0.000 0.501 20 T N -0.066 114.445 114.554 -0.071 0.000 3.016 20 T HA 0.372 4.688 4.350 -0.057 0.000 0.271 20 T C 0.114 174.710 174.700 -0.173 0.000 0.968 20 T CA 0.051 62.089 62.100 -0.103 0.000 0.891 20 T CB -0.404 68.423 68.868 -0.070 0.000 1.149 20 T HN 0.525 nan 8.240 nan 0.000 0.524 21 L N 1.767 122.896 121.223 -0.157 0.000 2.346 21 L HA 0.872 5.178 4.340 -0.057 0.000 0.276 21 L C -1.347 175.406 176.870 -0.194 0.000 1.006 21 L CA -0.970 53.752 54.840 -0.197 0.000 0.817 21 L CB 1.759 43.750 42.059 -0.113 0.000 1.272 21 L HN 0.214 nan 8.230 nan 0.000 0.421 22 A N 5.817 128.478 122.820 -0.264 0.000 2.356 22 A HA 0.654 4.940 4.320 -0.057 0.000 0.310 22 A C -0.900 176.665 177.584 -0.033 0.000 1.075 22 A CA -0.546 51.411 52.037 -0.134 0.000 0.746 22 A CB 0.961 19.876 19.000 -0.142 0.000 1.221 22 A HN 0.677 nan 8.150 nan 0.000 0.443 23 I N 2.793 123.370 120.570 0.011 0.000 2.371 23 I HA 0.314 4.450 4.170 -0.057 0.000 0.290 23 I C -0.075 176.085 176.117 0.072 0.000 1.028 23 I CA -0.459 60.863 61.300 0.037 0.000 1.345 23 I CB 1.550 39.561 38.000 0.019 0.000 1.407 23 I HN 0.464 nan 8.210 nan 0.000 0.501 24 V N 5.896 125.867 119.914 0.095 0.000 2.276 24 V HA 0.478 4.564 4.120 -0.057 0.000 0.268 24 V C -2.458 173.681 176.094 0.074 0.000 1.032 24 V CA -1.933 60.434 62.300 0.112 0.000 0.810 24 V CB 0.336 32.260 31.823 0.169 0.000 1.060 24 V HN 0.468 nan 8.190 nan 0.000 0.446 25 P HA 0.306 nan 4.420 nan 0.000 0.274 25 P C 0.895 178.216 177.300 0.035 0.000 1.256 25 P CA 0.322 63.441 63.100 0.031 0.000 0.795 25 P CB 1.798 33.504 31.700 0.009 0.000 1.038 26 G N -0.300 108.510 108.800 0.017 0.000 2.441 26 G HA2 -0.048 3.878 3.960 -0.057 0.000 0.212 26 G HA3 -0.048 3.878 3.960 -0.057 0.000 0.212 26 G C 0.232 175.126 174.900 -0.010 0.000 1.164 26 G CA 0.388 45.493 45.100 0.008 0.000 0.811 26 G HN 0.525 nan 8.290 nan 0.000 0.535 27 D N 0.445 120.835 120.400 -0.017 0.000 2.277 27 D HA 0.302 4.908 4.640 -0.057 0.000 0.249 27 D C -1.529 174.756 176.300 -0.025 0.000 1.134 27 D CA -2.426 51.556 54.000 -0.031 0.000 0.863 27 D CB 2.038 42.818 40.800 -0.034 0.000 1.143 27 D HN -0.052 nan 8.370 nan 0.000 0.458 28 P HA -0.046 nan 4.420 nan 0.000 0.222 28 P C 0.412 177.702 177.300 -0.017 0.000 1.147 28 P CA 0.699 63.795 63.100 -0.006 0.000 0.790 28 P CB 0.359 32.052 31.700 -0.011 0.000 0.780 29 D N -1.062 119.317 120.400 -0.034 0.000 2.317 29 D HA -0.057 4.549 4.640 -0.057 0.000 0.211 29 D C 1.827 178.078 176.300 -0.081 0.000 0.966 29 D CA 0.568 54.539 54.000 -0.049 0.000 0.876 29 D CB -0.180 40.596 40.800 -0.041 0.000 0.927 29 D HN 0.198 nan 8.370 nan 0.000 0.519 30 R N 0.720 121.176 120.500 -0.073 0.000 2.299 30 R HA 0.005 4.311 4.340 -0.057 0.000 0.197 30 R C 1.862 178.082 176.300 -0.134 0.000 0.971 30 R CA 0.065 56.113 56.100 -0.087 0.000 1.030 30 R CB 0.229 30.496 30.300 -0.054 0.000 0.932 30 R HN -0.035 nan 8.270 nan 0.000 0.477 31 V N 0.726 120.549 119.914 -0.151 0.000 2.270 31 V HA -0.242 3.844 4.120 -0.057 0.000 0.245 31 V C 2.317 178.110 176.094 -0.501 0.000 1.043 31 V CA 2.094 64.267 62.300 -0.211 0.000 1.014 31 V CB -0.501 31.270 31.823 -0.087 0.000 0.645 31 V HN 0.433 nan 8.190 nan 0.000 0.447 32 E N 0.397 120.136 120.200 -0.768 0.000 2.051 32 E HA -0.312 4.004 4.350 -0.057 0.000 0.192 32 E C 2.241 178.471 176.600 -0.617 0.000 0.991 32 E CA 1.593 57.276 56.400 -1.194 0.000 0.799 32 E CB -0.056 29.017 29.700 -1.046 0.000 0.748 32 E HN 0.415 nan 8.360 nan 0.000 0.449 33 K N 0.555 120.738 120.400 -0.362 0.000 2.077 33 K HA -0.182 4.104 4.320 -0.057 0.000 0.213 33 K C 2.026 178.518 176.600 -0.180 0.000 1.051 33 K CA 1.836 57.994 56.287 -0.215 0.000 0.929 33 K CB -0.304 32.109 32.500 -0.145 0.000 0.715 33 K HN 0.242 nan 8.250 nan 0.000 0.451 34 I N -0.563 119.897 120.570 -0.182 0.000 2.193 34 I HA -0.210 3.926 4.170 -0.057 0.000 0.240 34 I C 2.178 178.222 176.117 -0.121 0.000 1.084 34 I CA 1.075 62.303 61.300 -0.120 0.000 1.365 34 I CB -0.322 37.626 38.000 -0.086 0.000 1.064 34 I HN 0.157 nan 8.210 nan 0.000 0.410 35 A N 0.812 123.522 122.820 -0.185 0.000 1.986 35 A HA -0.244 4.041 4.320 -0.057 0.000 0.220 35 A C 2.480 180.020 177.584 -0.074 0.000 1.171 35 A CA 1.999 53.972 52.037 -0.107 0.000 0.640 35 A CB -0.914 18.009 19.000 -0.130 0.000 0.811 35 A HN 0.456 nan 8.150 nan 0.000 0.451 36 A N -0.643 122.089 122.820 -0.147 0.000 2.019 36 A HA 0.014 4.300 4.320 -0.057 0.000 0.219 36 A C 1.891 179.451 177.584 -0.040 0.000 1.164 36 A CA 1.243 53.231 52.037 -0.082 0.000 0.644 36 A CB -0.408 18.523 19.000 -0.116 0.000 0.805 36 A HN 0.436 nan 8.150 nan 0.000 0.449 37 L N -1.085 120.111 121.223 -0.045 0.000 2.551 37 L HA 0.035 4.341 4.340 -0.057 0.000 0.228 37 L C 0.889 177.753 176.870 -0.009 0.000 1.153 37 L CA 0.797 55.621 54.840 -0.026 0.000 0.851 37 L CB -0.760 41.282 42.059 -0.028 0.000 0.959 37 L HN 0.511 nan 8.230 nan 0.000 0.451 38 M N -1.616 117.984 119.600 -0.000 0.000 2.861 38 M HA 0.329 4.775 4.480 -0.057 0.000 0.294 38 M C -0.669 175.647 176.300 0.027 0.000 1.185 38 M CA -0.872 54.436 55.300 0.014 0.000 0.809 38 M CB 1.348 33.960 32.600 0.020 0.000 1.722 38 M HN -0.191 nan 8.290 nan 0.000 0.496 39 D N 1.182 121.600 120.400 0.030 0.000 2.229 39 D HA 0.225 4.831 4.640 -0.057 0.000 0.249 39 D C -0.426 175.904 176.300 0.050 0.000 1.027 39 D CA -0.161 53.859 54.000 0.034 0.000 0.923 39 D CB 0.897 41.710 40.800 0.023 0.000 1.174 39 D HN 0.409 nan 8.370 nan 0.000 0.443 40 K N -0.724 119.707 120.400 0.052 0.000 3.278 40 K HA -0.145 4.141 4.320 -0.057 0.000 0.270 40 K C -2.449 174.208 176.600 0.095 0.000 0.955 40 K CA 0.164 56.486 56.287 0.058 0.000 0.723 40 K CB -1.798 30.724 32.500 0.036 0.000 1.382 40 K HN 0.325 nan 8.250 nan 0.000 0.461 41 P HA 0.228 nan 4.420 nan 0.000 0.276 41 P C -0.342 177.122 177.300 0.274 0.000 1.235 41 P CA -0.337 62.943 63.100 0.300 0.000 0.772 41 P CB 1.113 33.025 31.700 0.353 0.000 0.871 42 V N 3.991 123.992 119.914 0.145 0.000 2.686 42 V HA 0.273 4.359 4.120 -0.057 0.000 0.306 42 V C 0.104 175.712 176.094 -0.810 0.000 1.065 42 V CA -0.907 61.231 62.300 -0.270 0.000 0.894 42 V CB 2.244 33.979 31.823 -0.147 0.000 1.004 42 V HN 0.424 nan 8.190 nan 0.000 0.424 43 K N 3.926 123.427 120.400 -1.497 0.000 2.368 43 K HA 0.385 4.670 4.320 -0.057 0.000 0.282 43 K C 0.310 176.500 176.600 -0.683 0.000 1.035 43 K CA -0.152 55.131 56.287 -1.673 0.000 0.973 43 K CB 0.750 32.440 32.500 -1.350 0.000 0.957 43 K HN 0.653 nan 8.250 nan 0.000 0.474 44 L N 2.597 123.550 121.223 -0.451 0.000 2.269 44 L HA 0.323 4.629 4.340 -0.057 0.000 0.200 44 L C 0.462 177.256 176.870 -0.126 0.000 1.069 44 L CA 0.210 54.930 54.840 -0.200 0.000 0.804 44 L CB 0.336 42.343 42.059 -0.087 0.000 0.987 44 L HN 0.789 nan 8.230 nan 0.000 0.468 45 A N -1.144 121.621 122.820 -0.093 0.000 2.597 45 A HA 0.589 4.875 4.320 -0.057 0.000 0.292 45 A C -1.197 176.347 177.584 -0.067 0.000 1.057 45 A CA -0.268 51.732 52.037 -0.061 0.000 0.674 45 A CB 1.678 20.724 19.000 0.076 0.000 1.278 45 A HN -0.130 nan 8.150 nan 0.000 0.416 46 S N 0.777 116.323 115.700 -0.257 0.000 2.737 46 S HA 0.640 5.076 4.470 -0.057 0.000 0.269 46 S C -1.692 172.630 174.600 -0.463 0.000 1.150 46 S CA -0.481 57.606 58.200 -0.188 0.000 1.077 46 S CB 0.305 63.447 63.200 -0.096 0.000 1.075 46 S HN 0.739 nan 8.310 nan 0.000 0.476 47 H N 3.238 122.379 119.070 0.119 0.000 2.771 47 H HA 0.533 5.052 4.556 -0.063 0.000 0.361 47 H C 0.586 175.997 175.328 0.139 0.000 1.108 47 H CA -0.471 55.644 56.048 0.112 0.000 1.201 47 H CB 1.628 31.457 29.762 0.111 0.000 1.681 47 H HN 0.758 nan 8.280 nan 0.000 0.534 48 R N 0.431 121.026 120.500 0.159 0.000 3.726 48 R HA -0.247 4.059 4.340 -0.057 0.000 0.510 48 R C 1.329 177.549 176.300 -0.134 0.000 0.241 48 R CA 1.981 58.089 56.100 0.013 0.000 1.592 48 R CB -0.657 29.665 30.300 0.037 0.000 0.955 48 R HN 0.808 nan 8.270 nan 0.000 0.585 49 E N 1.578 121.524 120.200 -0.423 0.000 2.511 49 E HA -0.055 4.261 4.350 -0.057 0.000 0.196 49 E C -0.262 176.079 176.600 -0.431 0.000 1.066 49 E CA 0.808 56.928 56.400 -0.466 0.000 0.871 49 E CB 0.026 29.399 29.700 -0.544 0.000 0.863 49 E HN 0.291 nan 8.360 nan 0.000 0.520 50 F N 1.794 121.787 119.950 0.071 0.000 2.313 50 F HA 0.317 4.843 4.527 -0.001 0.000 0.369 50 F C 0.217 176.069 175.800 0.088 0.000 1.109 50 F CA -0.556 57.495 58.000 0.085 0.000 1.132 50 F CB 1.518 40.584 39.000 0.109 0.000 1.291 50 F HN -0.329 nan 8.300 nan 0.000 0.496 51 T N 2.051 116.746 114.554 0.235 0.000 2.797 51 T HA 0.543 4.859 4.350 -0.057 0.000 0.279 51 T C -0.140 174.718 174.700 0.263 0.000 0.991 51 T CA -0.564 61.664 62.100 0.213 0.000 0.979 51 T CB 1.305 70.282 68.868 0.183 0.000 0.943 51 T HN 0.410 nan 8.240 nan 0.000 0.444 52 T N 3.205 117.915 114.554 0.260 0.000 2.841 52 T HA 0.511 4.827 4.350 -0.057 0.000 0.285 52 T C -1.211 173.663 174.700 0.290 0.000 0.991 52 T CA -0.609 61.642 62.100 0.250 0.000 0.966 52 T CB 0.764 69.725 68.868 0.154 0.000 0.962 52 T HN 0.453 nan 8.240 nan 0.000 0.438 53 W N 1.679 122.995 121.300 0.027 0.000 2.781 53 W HA 0.669 5.291 4.660 -0.062 0.000 0.345 53 W C 0.175 176.701 176.519 0.011 0.000 1.085 53 W CA -1.093 56.261 57.345 0.015 0.000 1.198 53 W CB 1.345 30.812 29.460 0.011 0.000 1.423 53 W HN 0.380 nan 8.180 nan 0.000 0.532 54 R N 1.456 122.072 120.500 0.193 0.000 2.664 54 R HA 0.882 5.188 4.340 -0.057 0.000 0.286 54 R C -0.607 175.789 176.300 0.161 0.000 0.967 54 R CA -0.358 55.818 56.100 0.126 0.000 0.933 54 R CB 1.509 31.835 30.300 0.043 0.000 1.146 54 R HN 0.643 nan 8.270 nan 0.000 0.468 55 A N 2.266 125.154 122.820 0.113 0.000 2.533 55 A HA 0.485 4.771 4.320 -0.057 0.000 0.293 55 A C -1.549 176.067 177.584 0.053 0.000 1.228 55 A CA -0.680 51.416 52.037 0.098 0.000 0.689 55 A CB 1.707 20.771 19.000 0.106 0.000 1.303 55 A HN 0.689 nan 8.150 nan 0.000 0.444 56 E N -0.445 119.781 120.200 0.042 0.000 2.210 56 E HA 0.561 4.877 4.350 -0.057 0.000 0.266 56 E C -2.103 174.507 176.600 0.017 0.000 0.883 56 E CA -0.612 55.802 56.400 0.024 0.000 0.761 56 E CB 2.041 31.754 29.700 0.022 0.000 1.156 56 E HN 0.386 nan 8.360 nan 0.000 0.412 57 L N 3.986 125.214 121.223 0.009 0.000 2.372 57 L HA 0.269 4.575 4.340 -0.057 0.000 0.274 57 L C -0.989 175.882 176.870 0.001 0.000 0.988 57 L CA -0.112 54.731 54.840 0.004 0.000 0.833 57 L CB 1.373 43.432 42.059 -0.000 0.000 1.236 57 L HN 0.539 nan 8.230 nan 0.000 0.410 58 D N 4.440 124.841 120.400 0.001 0.000 2.692 58 D HA -0.214 4.392 4.640 -0.057 0.000 0.233 58 D C 1.171 177.471 176.300 0.001 0.000 1.172 58 D CA 1.497 55.497 54.000 0.000 0.000 0.636 58 D CB -0.866 39.933 40.800 -0.002 0.000 1.028 58 D HN 1.134 nan 8.370 nan 0.000 0.419 59 G N -0.845 107.957 108.800 0.003 0.000 2.162 59 G HA2 -0.347 3.579 3.960 -0.057 0.000 0.260 59 G HA3 -0.347 3.579 3.960 -0.057 0.000 0.260 59 G C 0.218 175.119 174.900 0.001 0.000 0.976 59 G CA 0.696 45.798 45.100 0.003 0.000 0.655 59 G HN 0.448 nan 8.290 nan 0.000 0.533 60 K N 0.502 120.902 120.400 0.000 0.000 2.259 60 K HA 0.482 4.768 4.320 -0.057 0.000 0.252 60 K C -2.909 173.690 176.600 -0.001 0.000 0.936 60 K CA -2.014 54.272 56.287 -0.003 0.000 0.810 60 K CB 2.645 35.141 32.500 -0.007 0.000 1.143 60 K HN -0.041 nan 8.250 nan 0.000 0.427 61 P HA 0.169 nan 4.420 nan 0.000 0.276 61 P C -0.806 176.491 177.300 -0.005 0.000 1.230 61 P CA -0.383 62.718 63.100 0.001 0.000 0.776 61 P CB 0.752 32.451 31.700 -0.002 0.000 0.888 62 V N 4.854 124.771 119.914 0.006 0.000 2.789 62 V HA 0.372 4.458 4.120 -0.057 0.000 0.311 62 V C -0.151 175.954 176.094 0.020 0.000 1.073 62 V CA -0.720 61.580 62.300 -0.001 0.000 0.921 62 V CB 2.252 34.076 31.823 0.003 0.000 1.009 62 V HN 0.390 nan 8.190 nan 0.000 0.426 63 I N 4.369 124.943 120.570 0.007 0.000 2.392 63 I HA 0.472 4.608 4.170 -0.057 0.000 0.295 63 I C -0.253 175.899 176.117 0.058 0.000 0.985 63 I CA -0.466 60.859 61.300 0.041 0.000 1.221 63 I CB 1.861 39.875 38.000 0.023 0.000 1.366 63 I HN 0.242 nan 8.210 nan 0.000 0.467 64 V N 5.441 125.420 119.914 0.108 0.000 2.417 64 V HA 0.428 4.514 4.120 -0.057 0.000 0.291 64 V C -0.302 175.878 176.094 0.144 0.000 1.024 64 V CA -0.476 61.884 62.300 0.101 0.000 0.861 64 V CB 1.982 33.846 31.823 0.069 0.000 0.985 64 V HN 0.906 nan 8.190 nan 0.000 0.436 65 C N 4.975 124.354 119.300 0.132 0.000 2.642 65 C HA 0.673 5.099 4.460 -0.057 0.000 0.344 65 C C 0.423 175.513 174.990 0.167 0.000 1.110 65 C CA -0.403 58.716 59.018 0.168 0.000 1.298 65 C CB 1.018 28.860 27.740 0.170 0.000 1.827 65 C HN 1.055 nan 8.230 nan 0.000 0.467 66 S N 3.377 119.184 115.700 0.179 0.000 2.580 66 S HA 0.431 4.867 4.470 -0.057 0.000 0.274 66 S C 0.886 175.621 174.600 0.224 0.000 1.329 66 S CA 0.385 58.671 58.200 0.145 0.000 1.036 66 S CB 1.354 64.604 63.200 0.084 0.000 0.919 66 S HN 1.043 nan 8.310 nan 0.000 0.515 67 T N -1.433 113.210 114.554 0.148 0.000 2.990 67 T HA 0.536 4.852 4.350 -0.057 0.000 0.250 67 T C 1.179 175.909 174.700 0.051 0.000 1.041 67 T CA 0.252 62.466 62.100 0.190 0.000 1.010 67 T CB -0.816 68.125 68.868 0.121 0.000 1.003 67 T HN 1.894 nan 8.240 nan 0.000 0.499 68 G N 1.584 110.357 108.800 -0.046 0.000 2.782 68 G HA2 -0.121 3.805 3.960 -0.057 0.000 0.228 68 G HA3 -0.121 3.805 3.960 -0.057 0.000 0.228 68 G C -0.603 174.266 174.900 -0.053 0.000 1.372 68 G CA -0.528 44.505 45.100 -0.111 0.000 0.862 68 G HN 0.631 nan 8.290 nan 0.000 0.547 69 I N 2.173 122.707 120.570 -0.060 0.000 2.416 69 I HA 0.523 4.658 4.170 -0.057 0.000 0.288 69 I C 1.123 177.230 176.117 -0.018 0.000 1.051 69 I CA 1.200 62.480 61.300 -0.033 0.000 1.375 69 I CB 0.654 38.628 38.000 -0.044 0.000 1.407 69 I HN 2.000 nan 8.210 nan 0.000 0.516 70 G N 3.895 112.694 108.800 -0.002 0.000 2.619 70 G HA2 -0.064 3.862 3.960 -0.057 0.000 0.686 70 G HA3 -0.064 3.862 3.960 -0.057 0.000 0.686 70 G C 0.510 175.414 174.900 0.006 0.000 1.256 70 G CA -0.506 44.595 45.100 0.003 0.000 0.826 70 G HN 0.929 nan 8.290 nan 0.000 0.619 71 G N 0.738 109.539 108.800 0.003 0.000 2.586 71 G HA2 -0.030 3.896 3.960 -0.057 0.000 0.218 71 G HA3 -0.030 3.896 3.960 -0.057 0.000 0.218 71 G C 0.199 175.103 174.900 0.007 0.000 1.216 71 G CA 2.376 47.477 45.100 0.001 0.000 0.786 71 G HN 0.740 nan 8.290 nan 0.000 0.583 72 P HA -0.193 nan 4.420 nan 0.000 0.214 72 P C 2.552 179.878 177.300 0.044 0.000 1.172 72 P CA 2.868 65.970 63.100 0.003 0.000 0.925 72 P CB -0.402 31.296 31.700 -0.004 0.000 0.793 73 S N -2.067 113.676 115.700 0.071 0.000 2.382 73 S HA -0.155 4.281 4.470 -0.057 0.000 0.228 73 S C 1.942 176.679 174.600 0.229 0.000 1.027 73 S CA 1.991 60.305 58.200 0.189 0.000 0.991 73 S CB -2.018 61.245 63.200 0.105 0.000 0.823 73 S HN 0.124 nan 8.310 nan 0.000 0.469 74 T N 3.096 117.717 114.554 0.112 0.000 2.684 74 T HA -0.152 4.164 4.350 -0.057 0.000 0.267 74 T C 2.321 177.015 174.700 -0.009 0.000 1.036 74 T CA 2.076 64.211 62.100 0.058 0.000 1.148 74 T CB -0.899 67.971 68.868 0.003 0.000 0.863 74 T HN 0.806 nan 8.240 nan 0.000 0.436 75 S N 1.185 116.882 115.700 -0.005 0.000 2.419 75 S HA -0.062 4.374 4.470 -0.057 0.000 0.235 75 S C 2.050 176.646 174.600 -0.005 0.000 1.019 75 S CA 0.849 59.049 58.200 -0.000 0.000 0.982 75 S CB -0.783 62.508 63.200 0.151 0.000 0.789 75 S HN 0.536 nan 8.310 nan 0.000 0.490 76 I N 1.864 122.415 120.570 -0.032 0.000 2.235 76 I HA -0.037 4.099 4.170 -0.057 0.000 0.241 76 I C 3.166 179.147 176.117 -0.226 0.000 1.085 76 I CA 0.986 62.193 61.300 -0.154 0.000 1.378 76 I CB -0.936 36.885 38.000 -0.299 0.000 1.076 76 I HN 0.429 nan 8.210 nan 0.000 0.415 77 A N 0.878 123.563 122.820 -0.225 0.000 1.883 77 A HA -0.177 4.109 4.320 -0.057 0.000 0.217 77 A C 2.433 179.978 177.584 -0.065 0.000 1.186 77 A CA 2.066 53.987 52.037 -0.193 0.000 0.624 77 A CB -1.081 17.938 19.000 0.032 0.000 0.822 77 A HN 0.249 nan 8.150 nan 0.000 0.444 78 V N 0.196 120.037 119.914 -0.122 0.000 2.295 78 V HA -0.263 3.823 4.120 -0.057 0.000 0.246 78 V C 2.635 178.639 176.094 -0.150 0.000 1.049 78 V CA 2.498 64.616 62.300 -0.302 0.000 1.024 78 V CB -0.857 30.591 31.823 -0.625 0.000 0.648 78 V HN 0.766 nan 8.190 nan 0.000 0.447 79 E N 1.036 121.175 120.200 -0.101 0.000 2.038 79 E HA -0.262 4.054 4.350 -0.057 0.000 0.195 79 E C 2.086 178.706 176.600 0.034 0.000 1.000 79 E CA 2.175 58.569 56.400 -0.010 0.000 0.803 79 E CB -0.368 29.355 29.700 0.038 0.000 0.750 79 E HN 0.689 nan 8.360 nan 0.000 0.448 80 E N -0.191 120.015 120.200 0.011 0.000 2.107 80 E HA -0.098 4.218 4.350 -0.057 0.000 0.191 80 E C 2.320 178.958 176.600 0.063 0.000 0.982 80 E CA 0.893 57.310 56.400 0.029 0.000 0.809 80 E CB -0.136 29.558 29.700 -0.010 0.000 0.756 80 E HN 0.308 nan 8.360 nan 0.000 0.459 81 L N 0.659 121.947 121.223 0.108 0.000 2.141 81 L HA -0.156 4.150 4.340 -0.057 0.000 0.209 81 L C 2.550 179.534 176.870 0.190 0.000 1.094 81 L CA 0.855 55.794 54.840 0.166 0.000 0.763 81 L CB -0.376 41.860 42.059 0.295 0.000 0.908 81 L HN 0.135 nan 8.230 nan 0.000 0.437 82 A N -0.551 122.426 122.820 0.260 0.000 1.902 82 A HA -0.236 4.050 4.320 -0.057 0.000 0.217 82 A C 2.216 179.867 177.584 0.112 0.000 1.181 82 A CA 1.377 53.547 52.037 0.222 0.000 0.623 82 A CB -0.433 18.688 19.000 0.202 0.000 0.818 82 A HN 0.447 nan 8.150 nan 0.000 0.443 83 Q N -1.089 118.763 119.800 0.087 0.000 2.135 83 Q HA -0.143 4.163 4.340 -0.057 0.000 0.204 83 Q C 1.378 177.407 176.000 0.048 0.000 0.981 83 Q CA 1.086 56.925 55.803 0.060 0.000 0.856 83 Q CB -0.236 28.534 28.738 0.054 0.000 0.902 83 Q HN 0.465 nan 8.270 nan 0.000 0.425 84 L N -1.186 120.067 121.223 0.050 0.000 2.599 84 L HA 0.089 4.395 4.340 -0.057 0.000 0.230 84 L C 1.340 178.223 176.870 0.021 0.000 1.141 84 L CA 1.538 56.398 54.840 0.033 0.000 0.877 84 L CB -0.103 41.974 42.059 0.031 0.000 1.009 84 L HN 0.409 nan 8.230 nan 0.000 0.447 85 G N -1.480 107.336 108.800 0.027 0.000 2.192 85 G HA2 -0.182 3.744 3.960 -0.057 0.000 0.193 85 G HA3 -0.182 3.744 3.960 -0.057 0.000 0.193 85 G C 0.419 175.305 174.900 -0.024 0.000 0.999 85 G CA -0.394 44.712 45.100 0.008 0.000 0.659 85 G HN 0.092 nan 8.290 nan 0.000 0.503 86 I N 0.960 121.500 120.570 -0.049 0.000 2.618 86 I HA 0.266 4.402 4.170 -0.057 0.000 0.284 86 I C 1.328 177.335 176.117 -0.183 0.000 1.146 86 I CA 0.355 61.531 61.300 -0.206 0.000 1.425 86 I CB 0.963 38.735 38.000 -0.380 0.000 1.383 86 I HN 0.068 nan 8.210 nan 0.000 0.562 87 R N 2.878 123.241 120.500 -0.229 0.000 2.453 87 R HA 0.188 4.494 4.340 -0.057 0.000 0.233 87 R C -0.119 176.123 176.300 -0.096 0.000 0.895 87 R CA 0.284 56.340 56.100 -0.072 0.000 1.028 87 R CB 0.445 30.730 30.300 -0.025 0.000 1.255 87 R HN 0.535 nan 8.270 nan 0.000 0.571 88 T N 1.245 115.620 114.554 -0.300 0.000 2.812 88 T HA 0.588 4.904 4.350 -0.057 0.000 0.282 88 T C -0.872 173.591 174.700 -0.395 0.000 0.990 88 T CA -0.281 61.711 62.100 -0.180 0.000 0.960 88 T CB 1.256 70.061 68.868 -0.105 0.000 0.948 88 T HN -0.158 nan 8.240 nan 0.000 0.438 89 F N 2.664 122.611 119.950 -0.006 0.000 2.477 89 F HA 0.540 5.032 4.527 -0.057 0.000 0.335 89 F C -0.169 175.626 175.800 -0.008 0.000 1.130 89 F CA -1.054 56.942 58.000 -0.007 0.000 0.948 89 F CB 1.288 40.279 39.000 -0.015 0.000 1.154 89 F HN 0.181 nan 8.300 nan 0.000 0.439 90 L N 4.411 125.711 121.223 0.129 0.000 2.298 90 L HA 0.519 4.825 4.340 -0.057 0.000 0.284 90 L C -0.036 176.881 176.870 0.079 0.000 1.013 90 L CA -0.661 54.225 54.840 0.077 0.000 0.824 90 L CB 1.753 43.830 42.059 0.029 0.000 1.221 90 L HN 0.609 nan 8.230 nan 0.000 0.418 91 R N 3.890 124.429 120.500 0.065 0.000 2.297 91 R HA 0.479 4.785 4.340 -0.057 0.000 0.308 91 R C -0.935 175.381 176.300 0.027 0.000 1.029 91 R CA -0.471 55.658 56.100 0.049 0.000 0.929 91 R CB 1.317 31.638 30.300 0.036 0.000 1.046 91 R HN 0.461 nan 8.270 nan 0.000 0.461 92 I N 4.104 124.688 120.570 0.024 0.000 2.418 92 I HA 0.495 4.631 4.170 -0.057 0.000 0.287 92 I C -0.637 175.486 176.117 0.011 0.000 1.008 92 I CA -0.026 61.282 61.300 0.012 0.000 1.104 92 I CB 1.281 39.285 38.000 0.007 0.000 1.264 92 I HN 0.838 nan 8.210 nan 0.000 0.438 93 G N 4.685 113.491 108.800 0.009 0.000 3.015 93 G HA2 0.709 4.635 3.960 -0.057 0.000 0.281 93 G HA3 0.709 4.635 3.960 -0.057 0.000 0.281 93 G C -0.972 173.935 174.900 0.013 0.000 1.386 93 G CA -0.411 44.696 45.100 0.011 0.000 0.959 93 G HN 0.573 nan 8.290 nan 0.000 0.522 94 T N -2.773 111.792 114.554 0.018 0.000 2.885 94 T HA 0.724 5.040 4.350 -0.057 0.000 0.285 94 T C -0.401 174.319 174.700 0.034 0.000 1.019 94 T CA -0.625 61.490 62.100 0.025 0.000 1.010 94 T CB 2.020 70.905 68.868 0.027 0.000 1.022 94 T HN 0.807 nan 8.240 nan 0.000 0.466 95 T N 0.159 114.732 114.554 0.031 0.000 2.864 95 T HA 0.710 5.026 4.350 -0.057 0.000 0.299 95 T C -0.480 174.236 174.700 0.027 0.000 1.166 95 T CA -0.447 61.671 62.100 0.030 0.000 1.007 95 T CB 1.446 70.320 68.868 0.011 0.000 1.219 95 T HN 1.146 nan 8.240 nan 0.000 0.506 96 G N 1.332 110.148 108.800 0.027 0.000 2.370 96 G HA2 0.648 4.574 3.960 -0.057 0.000 0.317 96 G HA3 0.648 4.574 3.960 -0.057 0.000 0.317 96 G C -0.070 174.831 174.900 0.001 0.000 1.162 96 G CA -0.257 44.854 45.100 0.019 0.000 0.922 96 G HN 0.973 nan 8.290 nan 0.000 0.454 97 A N 2.057 124.858 122.820 -0.032 0.000 2.407 97 A HA 0.529 4.815 4.320 -0.057 0.000 0.248 97 A C 1.121 178.660 177.584 -0.074 0.000 1.082 97 A CA -0.323 51.662 52.037 -0.087 0.000 0.785 97 A CB 0.246 19.169 19.000 -0.129 0.000 1.020 97 A HN 1.283 nan 8.150 nan 0.000 0.489 98 I N -2.116 118.386 120.570 -0.114 0.000 4.154 98 I HA 0.228 4.364 4.170 -0.057 0.000 0.334 98 I C -0.041 176.027 176.117 -0.082 0.000 1.371 98 I CA -0.298 60.959 61.300 -0.073 0.000 1.110 98 I CB 0.184 38.130 38.000 -0.091 0.000 1.085 98 I HN 0.334 nan 8.210 nan 0.000 0.398 99 Q N 2.938 122.641 119.800 -0.161 0.000 2.241 99 Q HA 0.359 4.665 4.340 -0.057 0.000 0.254 99 Q C -1.792 174.081 176.000 -0.212 0.000 0.917 99 Q CA -2.123 53.567 55.803 -0.188 0.000 0.919 99 Q CB 1.661 30.180 28.738 -0.366 0.000 1.237 99 Q HN 0.062 nan 8.270 nan 0.000 0.434 100 P HA -0.142 nan 4.420 nan 0.000 0.223 100 P C 0.780 178.064 177.300 -0.027 0.000 1.151 100 P CA 1.349 64.431 63.100 -0.030 0.000 0.787 100 P CB 0.130 31.850 31.700 0.033 0.000 0.788 101 H N -1.144 117.896 119.070 -0.050 0.000 2.548 101 H HA 0.201 4.723 4.556 -0.056 0.000 0.268 101 H C 0.677 175.962 175.328 -0.073 0.000 0.975 101 H CA -0.210 55.815 56.048 -0.038 0.000 1.195 101 H CB -0.555 29.194 29.762 -0.022 0.000 1.397 101 H HN 0.125 nan 8.280 nan 0.000 0.572 102 I N 3.148 123.389 120.570 -0.549 0.000 2.371 102 I HA 0.056 4.192 4.170 -0.057 0.000 0.290 102 I C -0.159 175.872 176.117 -0.143 0.000 1.028 102 I CA -0.362 60.672 61.300 -0.443 0.000 1.345 102 I CB 0.833 38.459 38.000 -0.622 0.000 1.407 102 I HN 0.111 nan 8.210 nan 0.000 0.501 103 N N 4.883 123.584 118.700 0.001 0.000 2.472 103 N HA 0.332 5.038 4.740 -0.057 0.000 0.289 103 N C -0.624 174.903 175.510 0.029 0.000 1.156 103 N CA -0.594 52.469 53.050 0.023 0.000 0.940 103 N CB 2.078 40.599 38.487 0.057 0.000 1.200 103 N HN 0.156 nan 8.380 nan 0.000 0.511 104 V N 0.819 120.748 119.914 0.025 0.000 2.540 104 V HA 0.264 4.350 4.120 -0.057 0.000 0.297 104 V C 1.541 177.664 176.094 0.049 0.000 1.024 104 V CA 1.140 63.459 62.300 0.031 0.000 1.105 104 V CB -0.008 31.832 31.823 0.027 0.000 0.938 104 V HN 1.062 nan 8.190 nan 0.000 0.482 105 G N 3.632 112.467 108.800 0.058 0.000 2.259 105 G HA2 -0.179 3.747 3.960 -0.057 0.000 0.217 105 G HA3 -0.179 3.747 3.960 -0.057 0.000 0.217 105 G C -0.067 174.885 174.900 0.086 0.000 1.001 105 G CA -0.056 45.098 45.100 0.089 0.000 0.627 105 G HN 0.666 nan 8.290 nan 0.000 0.501 106 D N 0.516 120.957 120.400 0.068 0.000 2.382 106 D HA 0.467 5.073 4.640 -0.057 0.000 0.240 106 D C 0.493 176.806 176.300 0.023 0.000 1.146 106 D CA 0.125 54.162 54.000 0.062 0.000 0.897 106 D CB 1.741 42.651 40.800 0.183 0.000 1.197 106 D HN 0.216 nan 8.370 nan 0.000 0.432 107 V N 2.620 122.512 119.914 -0.037 0.000 2.435 107 V HA 0.305 4.391 4.120 -0.057 0.000 0.290 107 V C 0.089 176.182 176.094 -0.002 0.000 1.030 107 V CA -0.726 61.537 62.300 -0.062 0.000 0.881 107 V CB 1.182 32.904 31.823 -0.168 0.000 0.983 107 V HN 0.275 nan 8.190 nan 0.000 0.445 108 L N 5.569 126.799 121.223 0.011 0.000 2.287 108 L HA 0.597 4.903 4.340 -0.057 0.000 0.287 108 L C -0.575 176.294 176.870 -0.000 0.000 1.022 108 L CA -0.741 54.116 54.840 0.028 0.000 0.814 108 L CB 1.766 43.838 42.059 0.021 0.000 1.217 108 L HN 0.320 nan 8.230 nan 0.000 0.420 109 V N 2.078 121.992 119.914 -0.000 0.000 2.394 109 V HA 0.290 4.376 4.120 -0.057 0.000 0.282 109 V C 0.355 176.445 176.094 -0.006 0.000 1.031 109 V CA -0.337 61.955 62.300 -0.013 0.000 0.881 109 V CB 1.704 33.511 31.823 -0.028 0.000 0.982 109 V HN 0.733 nan 8.190 nan 0.000 0.451 110 T N 3.552 118.100 114.554 -0.011 0.000 2.743 110 T HA 0.222 4.538 4.350 -0.057 0.000 0.293 110 T C 1.295 175.992 174.700 -0.005 0.000 0.945 110 T CA 0.066 62.159 62.100 -0.012 0.000 1.030 110 T CB 1.261 70.119 68.868 -0.017 0.000 0.912 110 T HN 0.951 nan 8.240 nan 0.000 0.483 111 T N 0.910 115.464 114.554 0.000 0.000 2.894 111 T HA 0.462 4.778 4.350 -0.057 0.000 0.258 111 T C 0.789 175.497 174.700 0.012 0.000 1.043 111 T CA 0.288 62.396 62.100 0.014 0.000 1.141 111 T CB 0.149 69.031 68.868 0.024 0.000 0.873 111 T HN 0.747 nan 8.240 nan 0.000 0.449 112 A N 0.001 122.819 122.820 -0.003 0.000 2.586 112 A HA 0.700 4.986 4.320 -0.057 0.000 0.290 112 A C -1.124 176.441 177.584 -0.031 0.000 1.086 112 A CA -0.856 51.176 52.037 -0.008 0.000 0.665 112 A CB 1.302 20.297 19.000 -0.007 0.000 1.279 112 A HN 0.204 nan 8.150 nan 0.000 0.423 113 S N -0.387 115.293 115.700 -0.033 0.000 2.513 113 S HA 0.577 5.013 4.470 -0.057 0.000 0.299 113 S C -0.475 174.073 174.600 -0.086 0.000 1.087 113 S CA -0.538 57.622 58.200 -0.067 0.000 1.012 113 S CB 1.697 64.867 63.200 -0.050 0.000 1.044 113 S HN 0.861 nan 8.310 nan 0.000 0.485 114 V N 3.347 123.157 119.914 -0.174 0.000 2.479 114 V HA 0.153 4.239 4.120 -0.057 0.000 0.281 114 V C 0.623 176.637 176.094 -0.133 0.000 1.031 114 V CA 0.082 62.243 62.300 -0.232 0.000 1.038 114 V CB -0.129 31.350 31.823 -0.575 0.000 0.981 114 V HN 0.686 nan 8.190 nan 0.000 0.478 115 R N 5.515 125.993 120.500 -0.035 0.000 2.612 115 R HA 0.310 4.616 4.340 -0.057 0.000 0.273 115 R C 0.020 176.368 176.300 0.080 0.000 1.376 115 R CA -0.101 56.018 56.100 0.031 0.000 1.171 115 R CB 0.069 30.412 30.300 0.070 0.000 1.151 115 R HN 0.665 nan 8.270 nan 0.000 0.560 116 L N 2.711 123.985 121.223 0.085 0.000 2.912 116 L HA 0.167 4.473 4.340 -0.057 0.000 0.240 116 L C 0.138 177.100 176.870 0.154 0.000 1.262 116 L CA -0.278 54.679 54.840 0.196 0.000 1.058 116 L CB -0.611 41.609 42.059 0.268 0.000 1.383 116 L HN 0.541 nan 8.230 nan 0.000 0.512 117 D N -1.444 119.022 120.400 0.108 0.000 2.553 117 D HA 0.311 4.917 4.640 -0.057 0.000 0.249 117 D C 0.703 177.052 176.300 0.082 0.000 1.062 117 D CA -0.363 53.683 54.000 0.077 0.000 1.085 117 D CB 1.981 42.811 40.800 0.050 0.000 1.350 117 D HN -0.064 nan 8.370 nan 0.000 0.575 118 G N -0.886 107.943 108.800 0.049 0.000 2.651 118 G HA2 0.194 4.120 3.960 -0.057 0.000 0.207 118 G HA3 0.194 4.120 3.960 -0.057 0.000 0.207 118 G C 1.332 176.229 174.900 -0.005 0.000 1.131 118 G CA 0.659 45.787 45.100 0.045 0.000 0.816 118 G HN 0.607 nan 8.290 nan 0.000 0.534 119 A N 1.757 124.530 122.820 -0.077 0.000 1.933 119 A HA -0.021 4.265 4.320 -0.057 0.000 0.218 119 A C 2.699 180.384 177.584 0.168 0.000 1.175 119 A CA 2.451 54.412 52.037 -0.126 0.000 0.628 119 A CB -0.783 18.203 19.000 -0.023 0.000 0.814 119 A HN 0.764 nan 8.150 nan 0.000 0.444 120 S N 0.414 116.221 115.700 0.177 0.000 2.387 120 S HA -0.192 4.244 4.470 -0.057 0.000 0.230 120 S C 1.823 176.580 174.600 0.262 0.000 1.035 120 S CA 1.660 60.001 58.200 0.235 0.000 1.014 120 S CB -0.876 62.405 63.200 0.134 0.000 0.836 120 S HN 0.478 nan 8.310 nan 0.000 0.466 121 L N 0.778 122.134 121.223 0.222 0.000 2.191 121 L HA -0.083 4.223 4.340 -0.057 0.000 0.212 121 L C 2.588 179.552 176.870 0.158 0.000 1.103 121 L CA 1.490 56.443 54.840 0.189 0.000 0.769 121 L CB -0.817 41.354 42.059 0.188 0.000 0.908 121 L HN 0.522 nan 8.230 nan 0.000 0.438 122 H N -1.687 117.338 119.070 -0.075 0.000 2.555 122 H HA -0.032 4.492 4.556 -0.052 0.000 0.269 122 H C 1.477 176.491 175.328 -0.522 0.000 0.988 122 H CA 0.700 56.567 56.048 -0.301 0.000 1.178 122 H CB 0.324 29.840 29.762 -0.409 0.000 1.373 122 H HN 0.347 nan 8.280 nan 0.000 0.588 123 F N -0.204 119.772 119.950 0.043 0.000 2.637 123 F HA 0.419 4.909 4.527 -0.061 0.000 0.284 123 F C 0.950 176.668 175.800 -0.137 0.000 1.105 123 F CA 0.103 58.069 58.000 -0.057 0.000 1.356 123 F CB 0.931 39.880 39.000 -0.085 0.000 1.096 123 F HN -0.032 nan 8.300 nan 0.000 0.616 124 A N 0.112 122.960 122.820 0.047 0.000 2.589 124 A HA 0.602 4.888 4.320 -0.057 0.000 0.296 124 A C -2.789 174.824 177.584 0.047 0.000 1.062 124 A CA -1.414 50.586 52.037 -0.063 0.000 0.686 124 A CB 0.549 19.335 19.000 -0.357 0.000 1.282 124 A HN -0.184 nan 8.150 nan 0.000 0.404 125 P HA 0.098 nan 4.420 nan 0.000 0.270 125 P C 0.881 178.266 177.300 0.141 0.000 1.223 125 P CA -0.245 62.910 63.100 0.092 0.000 0.785 125 P CB 0.648 32.398 31.700 0.083 0.000 0.923 126 L N 1.766 123.059 121.223 0.117 0.000 2.189 126 L HA -0.207 4.099 4.340 -0.057 0.000 0.214 126 L C 2.236 179.185 176.870 0.132 0.000 1.097 126 L CA 1.861 56.775 54.840 0.123 0.000 0.764 126 L CB -1.181 40.937 42.059 0.099 0.000 0.900 126 L HN 0.455 nan 8.230 nan 0.000 0.436 127 E N -1.123 119.153 120.200 0.126 0.000 2.409 127 E HA -0.235 4.081 4.350 -0.057 0.000 0.198 127 E C 0.771 177.443 176.600 0.120 0.000 1.024 127 E CA 0.066 56.528 56.400 0.103 0.000 0.861 127 E CB -0.708 29.041 29.700 0.082 0.000 0.788 127 E HN 0.435 nan 8.360 nan 0.000 0.521 128 F N 4.173 124.146 119.950 0.038 0.000 2.456 128 F HA 0.206 4.699 4.527 -0.057 0.000 0.358 128 F C -1.989 173.831 175.800 0.032 0.000 1.095 128 F CA -2.584 55.438 58.000 0.036 0.000 1.216 128 F CB 0.732 39.759 39.000 0.044 0.000 1.125 128 F HN -0.172 nan 8.300 nan 0.000 0.549 129 P HA 0.116 nan 4.420 nan 0.000 0.276 129 P C -1.124 176.209 177.300 0.055 0.000 1.243 129 P CA -0.303 62.716 63.100 -0.134 0.000 0.768 129 P CB 1.149 32.695 31.700 -0.257 0.000 0.856 130 A N 4.146 127.025 122.820 0.099 0.000 3.048 130 A HA 0.249 4.535 4.320 -0.057 0.000 0.264 130 A C 0.311 177.931 177.584 0.060 0.000 1.796 130 A CA -0.292 51.812 52.037 0.112 0.000 1.445 130 A CB -0.971 18.071 19.000 0.069 0.000 1.074 130 A HN 0.479 nan 8.150 nan 0.000 0.621 131 V N 1.780 121.734 119.914 0.067 0.000 2.483 131 V HA 0.727 4.813 4.120 -0.057 0.000 0.295 131 V C 0.537 176.666 176.094 0.059 0.000 1.035 131 V CA -0.275 62.047 62.300 0.038 0.000 0.896 131 V CB 1.308 33.134 31.823 0.005 0.000 0.986 131 V HN 0.909 nan 8.190 nan 0.000 0.447 132 A N 5.007 127.856 122.820 0.048 0.000 2.351 132 A HA 0.326 4.612 4.320 -0.057 0.000 0.257 132 A C 0.293 177.923 177.584 0.077 0.000 1.087 132 A CA -0.246 51.822 52.037 0.051 0.000 0.798 132 A CB 0.216 19.234 19.000 0.030 0.000 1.033 132 A HN 1.002 nan 8.150 nan 0.000 0.488 133 D N 0.777 121.224 120.400 0.078 0.000 2.424 133 D HA -0.015 4.591 4.640 -0.057 0.000 0.244 133 D C 0.588 176.958 176.300 0.117 0.000 1.134 133 D CA -0.086 53.977 54.000 0.105 0.000 0.881 133 D CB 0.424 41.278 40.800 0.090 0.000 1.191 133 D HN 0.460 nan 8.370 nan 0.000 0.445 134 F N 3.489 123.449 119.950 0.016 0.000 2.186 134 F HA -0.083 4.410 4.527 -0.057 0.000 0.299 134 F C 2.090 177.895 175.800 0.009 0.000 1.090 134 F CA 1.177 59.183 58.000 0.009 0.000 1.307 134 F CB 0.222 39.226 39.000 0.007 0.000 1.019 134 F HN 0.510 nan 8.300 nan 0.000 0.489 135 E N -0.391 119.813 120.200 0.007 0.000 2.051 135 E HA -0.237 4.079 4.350 -0.057 0.000 0.192 135 E C 2.331 178.852 176.600 -0.132 0.000 0.991 135 E CA 1.688 58.035 56.400 -0.088 0.000 0.799 135 E CB -0.437 29.281 29.700 0.030 0.000 0.748 135 E HN 0.456 nan 8.360 nan 0.000 0.449 136 C N 0.284 119.545 119.300 -0.065 0.000 2.432 136 C HA -0.118 4.308 4.460 -0.057 0.000 0.277 136 C C 2.844 177.776 174.990 -0.097 0.000 1.249 136 C CA 1.156 60.141 59.018 -0.056 0.000 1.725 136 C CB -1.019 26.717 27.740 -0.006 0.000 2.028 136 C HN 0.513 nan 8.230 nan 0.000 0.477 137 T N 0.488 114.966 114.554 -0.128 0.000 2.708 137 T HA -0.168 4.148 4.350 -0.057 0.000 0.266 137 T C 1.829 176.407 174.700 -0.203 0.000 1.037 137 T CA 2.165 64.181 62.100 -0.139 0.000 1.146 137 T CB -0.553 68.243 68.868 -0.121 0.000 0.865 137 T HN 0.580 nan 8.240 nan 0.000 0.435 138 T N 1.936 116.279 114.554 -0.352 0.000 2.684 138 T HA -0.071 4.245 4.350 -0.057 0.000 0.267 138 T C 2.375 176.961 174.700 -0.190 0.000 1.036 138 T CA 1.255 63.148 62.100 -0.345 0.000 1.148 138 T CB -0.580 67.968 68.868 -0.533 0.000 0.863 138 T HN 0.441 nan 8.240 nan 0.000 0.436 139 A N 0.991 123.718 122.820 -0.155 0.000 1.908 139 A HA -0.030 4.256 4.320 -0.057 0.000 0.218 139 A C 2.298 179.835 177.584 -0.078 0.000 1.181 139 A CA 1.346 53.326 52.037 -0.095 0.000 0.627 139 A CB -0.852 18.105 19.000 -0.072 0.000 0.818 139 A HN 0.475 nan 8.150 nan 0.000 0.445 140 L N -0.822 120.354 121.223 -0.080 0.000 1.994 140 L HA -0.156 4.150 4.340 -0.057 0.000 0.208 140 L C 2.563 179.392 176.870 -0.069 0.000 1.071 140 L CA 1.175 55.977 54.840 -0.064 0.000 0.745 140 L CB -0.610 41.416 42.059 -0.055 0.000 0.892 140 L HN 0.235 nan 8.230 nan 0.000 0.431 141 V N -0.184 119.681 119.914 -0.082 0.000 2.287 141 V HA -0.327 3.759 4.120 -0.057 0.000 0.248 141 V C 2.428 178.480 176.094 -0.069 0.000 1.053 141 V CA 1.997 64.251 62.300 -0.076 0.000 1.027 141 V CB -0.422 31.351 31.823 -0.083 0.000 0.646 141 V HN 0.446 nan 8.190 nan 0.000 0.447 142 E N -0.327 119.830 120.200 -0.072 0.000 2.047 142 E HA -0.145 4.171 4.350 -0.057 0.000 0.191 142 E C 2.345 178.917 176.600 -0.047 0.000 0.987 142 E CA 1.162 57.528 56.400 -0.057 0.000 0.799 142 E CB -0.363 29.303 29.700 -0.057 0.000 0.752 142 E HN 0.584 nan 8.360 nan 0.000 0.449 143 A N 1.410 124.202 122.820 -0.048 0.000 1.892 143 A HA -0.242 4.044 4.320 -0.057 0.000 0.218 143 A C 2.383 179.943 177.584 -0.040 0.000 1.188 143 A CA 2.055 54.069 52.037 -0.038 0.000 0.631 143 A CB -0.851 18.127 19.000 -0.037 0.000 0.822 143 A HN 0.332 nan 8.150 nan 0.000 0.447 144 A N -0.831 121.955 122.820 -0.056 0.000 1.972 144 A HA -0.148 4.138 4.320 -0.057 0.000 0.219 144 A C 2.115 179.660 177.584 -0.065 0.000 1.169 144 A CA 2.014 54.006 52.037 -0.075 0.000 0.635 144 A CB -0.397 18.546 19.000 -0.094 0.000 0.810 144 A HN 0.560 nan 8.150 nan 0.000 0.446 145 K N 0.214 120.582 120.400 -0.053 0.000 2.057 145 K HA -0.126 4.160 4.320 -0.057 0.000 0.206 145 K C 2.337 178.922 176.600 -0.026 0.000 1.050 145 K CA 1.577 57.839 56.287 -0.042 0.000 0.935 145 K CB -0.152 32.325 32.500 -0.039 0.000 0.715 145 K HN 0.623 nan 8.250 nan 0.000 0.439 146 S N 0.687 116.374 115.700 -0.022 0.000 2.428 146 S HA -0.124 4.312 4.470 -0.057 0.000 0.230 146 S C 1.799 176.399 174.600 -0.000 0.000 1.014 146 S CA 0.981 59.175 58.200 -0.011 0.000 0.957 146 S CB -0.488 62.704 63.200 -0.012 0.000 0.784 146 S HN 0.490 nan 8.310 nan 0.000 0.499 147 I N -1.771 118.802 120.570 0.005 0.000 3.883 147 I HA 0.579 4.715 4.170 -0.057 0.000 0.326 147 I C 1.414 177.565 176.117 0.057 0.000 1.283 147 I CA 0.404 61.725 61.300 0.035 0.000 1.161 147 I CB -0.190 37.842 38.000 0.055 0.000 1.012 147 I HN 0.327 nan 8.210 nan 0.000 0.421 148 G N 1.146 109.959 108.800 0.022 0.000 2.179 148 G HA2 -0.285 3.641 3.960 -0.057 0.000 0.260 148 G HA3 -0.285 3.641 3.960 -0.057 0.000 0.260 148 G C 0.619 175.532 174.900 0.022 0.000 0.977 148 G CA 0.044 45.158 45.100 0.024 0.000 0.641 148 G HN 1.044 nan 8.290 nan 0.000 0.533 149 A N 0.434 123.248 122.820 -0.010 0.000 2.531 149 A HA 0.537 4.823 4.320 -0.057 0.000 0.236 149 A C 1.062 178.576 177.584 -0.115 0.000 1.062 149 A CA 1.552 53.515 52.037 -0.125 0.000 0.760 149 A CB 0.174 18.906 19.000 -0.447 0.000 0.995 149 A HN 1.883 nan 8.150 nan 0.000 0.501 150 T N 1.492 115.986 114.554 -0.100 0.000 2.737 150 T HA 0.507 4.823 4.350 -0.057 0.000 0.296 150 T C 0.017 174.577 174.700 -0.233 0.000 0.922 150 T CA 0.008 62.028 62.100 -0.133 0.000 1.079 150 T CB -0.256 68.569 68.868 -0.071 0.000 0.892 150 T HN 0.588 nan 8.240 nan 0.000 0.514 151 T N 5.254 119.621 114.554 -0.312 0.000 2.863 151 T HA 0.456 4.772 4.350 -0.057 0.000 0.285 151 T C -0.940 173.489 174.700 -0.452 0.000 1.009 151 T CA -0.744 61.181 62.100 -0.291 0.000 0.989 151 T CB 0.929 69.698 68.868 -0.166 0.000 1.004 151 T HN 0.708 nan 8.240 nan 0.000 0.455 152 H N 1.033 120.092 119.070 -0.018 0.000 2.529 152 H HA 0.531 5.053 4.556 -0.057 0.000 0.348 152 H C -1.000 174.323 175.328 -0.010 0.000 1.079 152 H CA -0.515 55.535 56.048 0.003 0.000 1.198 152 H CB 1.744 31.513 29.762 0.012 0.000 1.521 152 H HN 0.249 nan 8.280 nan 0.000 0.514 153 V N 2.583 122.558 119.914 0.102 0.000 2.417 153 V HA 0.700 4.786 4.120 -0.057 0.000 0.291 153 V C 0.559 176.686 176.094 0.054 0.000 1.024 153 V CA -0.201 62.129 62.300 0.050 0.000 0.861 153 V CB 1.333 33.168 31.823 0.020 0.000 0.985 153 V HN 1.083 nan 8.190 nan 0.000 0.436 154 G N 3.182 112.000 108.800 0.031 0.000 2.348 154 G HA2 0.424 4.350 3.960 -0.057 0.000 0.296 154 G HA3 0.424 4.350 3.960 -0.057 0.000 0.296 154 G C -1.394 173.501 174.900 -0.007 0.000 1.258 154 G CA -0.493 44.618 45.100 0.019 0.000 0.868 154 G HN 0.463 nan 8.290 nan 0.000 0.488 155 V N 0.656 120.557 119.914 -0.022 0.000 2.649 155 V HA 0.603 4.689 4.120 -0.057 0.000 0.292 155 V C 0.372 176.410 176.094 -0.094 0.000 1.055 155 V CA 0.060 62.328 62.300 -0.053 0.000 1.023 155 V CB 1.337 33.129 31.823 -0.053 0.000 0.992 155 V HN 0.755 nan 8.190 nan 0.000 0.480 156 T N 3.456 117.940 114.554 -0.117 0.000 2.863 156 T HA 0.636 4.952 4.350 -0.057 0.000 0.285 156 T C -0.105 174.456 174.700 -0.232 0.000 1.009 156 T CA -0.274 61.733 62.100 -0.156 0.000 0.989 156 T CB 1.618 70.428 68.868 -0.097 0.000 1.004 156 T HN 0.913 nan 8.240 nan 0.000 0.455 157 A N 2.301 124.918 122.820 -0.339 0.000 2.302 157 A HA 0.606 4.892 4.320 -0.057 0.000 0.295 157 A C 0.362 177.876 177.584 -0.117 0.000 1.235 157 A CA -0.396 51.396 52.037 -0.409 0.000 0.876 157 A CB 0.290 18.834 19.000 -0.760 0.000 1.133 157 A HN 0.623 nan 8.150 nan 0.000 0.533 158 S N 2.130 117.780 115.700 -0.084 0.000 2.498 158 S HA 0.535 4.971 4.470 -0.057 0.000 0.324 158 S C -0.153 174.461 174.600 0.023 0.000 1.071 158 S CA -0.315 57.880 58.200 -0.008 0.000 1.113 158 S CB 0.407 63.594 63.200 -0.022 0.000 0.976 158 S HN 1.055 nan 8.310 nan 0.000 0.462 159 S N 3.397 119.115 115.700 0.030 0.000 2.501 159 S HA 0.377 4.813 4.470 -0.057 0.000 0.301 159 S C 0.421 175.008 174.600 -0.021 0.000 1.096 159 S CA -0.600 57.600 58.200 0.000 0.000 1.063 159 S CB 1.301 64.441 63.200 -0.100 0.000 1.042 159 S HN 0.681 nan 8.310 nan 0.000 0.494 160 D N 2.093 122.489 120.400 -0.007 0.000 2.350 160 D HA 0.083 4.689 4.640 -0.057 0.000 0.216 160 D C 0.810 177.096 176.300 -0.025 0.000 0.968 160 D CA 0.996 54.994 54.000 -0.003 0.000 0.894 160 D CB 0.114 40.929 40.800 0.025 0.000 0.909 160 D HN 0.740 nan 8.370 nan 0.000 0.520 161 T N -3.813 110.693 114.554 -0.081 0.000 2.924 161 T HA 0.298 4.614 4.350 -0.057 0.000 0.291 161 T C 0.542 175.183 174.700 -0.098 0.000 1.045 161 T CA -0.895 61.169 62.100 -0.061 0.000 1.015 161 T CB 1.301 70.117 68.868 -0.086 0.000 1.103 161 T HN -0.110 nan 8.240 nan 0.000 0.496 162 F N -0.138 119.684 119.950 -0.213 0.000 2.473 162 F HA 0.200 4.701 4.527 -0.043 0.000 0.294 162 F C 0.975 176.449 175.800 -0.542 0.000 1.103 162 F CA 0.664 58.422 58.000 -0.402 0.000 1.442 162 F CB -0.039 38.664 39.000 -0.495 0.000 1.097 162 F HN 0.659 nan 8.300 nan 0.000 0.547 163 Y N 0.651 120.915 120.300 -0.060 0.000 2.296 163 Y HA 0.166 4.675 4.550 -0.068 0.000 0.271 163 Y C -0.459 175.269 175.900 -0.286 0.000 1.102 163 Y CA 0.408 58.424 58.100 -0.140 0.000 1.147 163 Y CB -2.012 36.450 38.460 0.004 0.000 1.070 163 Y HN -0.209 nan 8.280 nan 0.000 0.495 164 P HA -0.073 nan 4.420 nan 0.000 0.217 164 P C 1.536 178.550 177.300 -0.476 0.000 1.151 164 P CA 2.176 65.130 63.100 -0.243 0.000 0.828 164 P CB -0.188 31.425 31.700 -0.145 0.000 0.788 165 G N -0.016 108.379 108.800 -0.674 0.000 2.471 165 G HA2 -0.199 3.727 3.960 -0.057 0.000 0.219 165 G HA3 -0.199 3.727 3.960 -0.057 0.000 0.219 165 G C 1.347 175.812 174.900 -0.724 0.000 1.125 165 G CA 0.281 44.706 45.100 -1.125 0.000 0.775 165 G HN 0.371 nan 8.290 nan 0.000 0.548 166 Q N -0.422 118.932 119.800 -0.743 0.000 2.201 166 Q HA 0.211 4.517 4.340 -0.057 0.000 0.217 166 Q C 0.051 175.711 176.000 -0.568 0.000 0.860 166 Q CA -0.304 54.808 55.803 -1.152 0.000 0.984 166 Q CB 0.360 28.308 28.738 -1.317 0.000 1.095 166 Q HN 0.534 nan 8.270 nan 0.000 0.477 167 E N 1.485 121.487 120.200 -0.330 0.000 2.294 167 E HA -0.252 4.064 4.350 -0.057 0.000 0.228 167 E C -0.786 175.686 176.600 -0.213 0.000 1.253 167 E CA 0.220 56.492 56.400 -0.214 0.000 0.716 167 E CB -0.353 29.372 29.700 0.042 0.000 1.184 167 E HN 0.359 nan 8.360 nan 0.000 0.374 168 R N -0.156 120.197 120.500 -0.246 0.000 2.298 168 R HA 0.152 4.458 4.340 -0.057 0.000 0.310 168 R C 0.398 176.624 176.300 -0.124 0.000 1.068 168 R CA -0.021 56.030 56.100 -0.082 0.000 0.957 168 R CB 0.444 30.732 30.300 -0.019 0.000 1.003 168 R HN 0.202 nan 8.270 nan 0.000 0.454 169 Y N -0.403 119.930 120.300 0.057 0.000 2.481 169 Y HA 0.010 4.528 4.550 -0.054 0.000 0.258 169 Y C 0.893 176.821 175.900 0.047 0.000 1.103 169 Y CA -0.043 58.085 58.100 0.047 0.000 1.287 169 Y CB 0.505 38.983 38.460 0.030 0.000 1.108 169 Y HN 0.505 nan 8.280 nan 0.000 0.529 170 D N 1.621 122.140 120.400 0.198 0.000 2.767 170 D HA 0.053 4.659 4.640 -0.057 0.000 0.231 170 D C -0.015 176.341 176.300 0.094 0.000 1.105 170 D CA 0.237 54.319 54.000 0.137 0.000 1.024 170 D CB -0.329 40.551 40.800 0.134 0.000 1.123 170 D HN 0.243 nan 8.370 nan 0.000 0.470 171 T N -2.615 111.968 114.554 0.048 0.000 2.907 171 T HA 0.160 4.476 4.350 -0.057 0.000 0.290 171 T C 1.068 175.765 174.700 -0.005 0.000 1.066 171 T CA -0.867 61.210 62.100 -0.038 0.000 1.012 171 T CB 0.704 69.528 68.868 -0.074 0.000 1.184 171 T HN 0.083 nan 8.240 nan 0.000 0.522 172 Y N 1.782 122.007 120.300 -0.124 0.000 2.102 172 Y HA -0.219 4.300 4.550 -0.051 0.000 0.280 172 Y C 2.597 178.473 175.900 -0.040 0.000 1.178 172 Y CA 2.855 60.908 58.100 -0.078 0.000 1.146 172 Y CB -0.506 37.897 38.460 -0.094 0.000 0.968 172 Y HN 0.757 nan 8.280 nan 0.000 0.504 173 S N -1.455 114.175 115.700 -0.116 0.000 2.470 173 S HA 0.223 4.659 4.470 -0.057 0.000 0.222 173 S C 1.835 176.386 174.600 -0.082 0.000 1.024 173 S CA 0.469 58.566 58.200 -0.172 0.000 0.931 173 S CB -0.334 62.874 63.200 0.013 0.000 0.791 173 S HN 1.051 nan 8.310 nan 0.000 0.513 174 G N 2.232 111.023 108.800 -0.015 0.000 2.168 174 G HA2 -0.316 3.610 3.960 -0.057 0.000 0.257 174 G HA3 -0.316 3.610 3.960 -0.057 0.000 0.257 174 G C -0.003 174.985 174.900 0.147 0.000 0.997 174 G CA 0.492 45.634 45.100 0.069 0.000 0.708 174 G HN 0.978 nan 8.290 nan 0.000 0.520 175 R N -1.547 119.002 120.500 0.081 0.000 2.803 175 R HA 0.814 5.120 4.340 -0.057 0.000 0.276 175 R C -0.993 175.306 176.300 -0.003 0.000 0.978 175 R CA -1.118 55.046 56.100 0.107 0.000 0.939 175 R CB 2.284 32.636 30.300 0.087 0.000 1.179 175 R HN 0.181 nan 8.270 nan 0.000 0.472 176 V N 2.637 122.548 119.914 -0.005 0.000 2.444 176 V HA 0.185 4.271 4.120 -0.057 0.000 0.294 176 V C 0.185 176.330 176.094 0.085 0.000 1.022 176 V CA -1.056 61.204 62.300 -0.066 0.000 0.850 176 V CB 1.734 33.387 31.823 -0.284 0.000 0.992 176 V HN 0.682 nan 8.190 nan 0.000 0.426 177 V N 6.508 126.496 119.914 0.123 0.000 2.872 177 V HA -0.088 3.998 4.120 -0.057 0.000 0.302 177 V C 1.988 178.191 176.094 0.181 0.000 1.166 177 V CA 1.169 63.568 62.300 0.165 0.000 1.298 177 V CB 0.587 32.538 31.823 0.213 0.000 0.894 177 V HN 1.014 nan 8.190 nan 0.000 0.509 178 R N 3.869 124.447 120.500 0.130 0.000 2.113 178 R HA -0.270 4.036 4.340 -0.057 0.000 0.244 178 R C 1.977 178.316 176.300 0.066 0.000 1.142 178 R CA 2.765 58.920 56.100 0.091 0.000 0.953 178 R CB -0.630 29.709 30.300 0.065 0.000 0.860 178 R HN 1.009 nan 8.270 nan 0.000 0.438 179 H N -0.931 118.121 119.070 -0.031 0.000 2.394 179 H HA -0.176 4.345 4.556 -0.057 0.000 0.297 179 H C 1.184 176.325 175.328 -0.311 0.000 1.113 179 H CA 2.515 58.441 56.048 -0.203 0.000 1.277 179 H CB -0.194 29.380 29.762 -0.313 0.000 1.370 179 H HN 0.306 nan 8.280 nan 0.000 0.506 180 F N -0.160 119.820 119.950 0.050 0.000 2.721 180 F HA 0.213 4.709 4.527 -0.052 0.000 0.301 180 F C 0.869 176.659 175.800 -0.017 0.000 1.096 180 F CA -0.267 57.741 58.000 0.013 0.000 1.308 180 F CB 0.359 39.409 39.000 0.082 0.000 1.086 180 F HN -0.174 nan 8.300 nan 0.000 0.587 181 K N 0.882 121.362 120.400 0.134 0.000 2.436 181 K HA 0.171 4.457 4.320 -0.057 0.000 0.282 181 K C 1.128 177.758 176.600 0.050 0.000 1.044 181 K CA 0.877 57.242 56.287 0.130 0.000 1.028 181 K CB 0.140 32.708 32.500 0.113 0.000 0.919 181 K HN 0.394 nan 8.250 nan 0.000 0.474 182 G N 2.101 110.952 108.800 0.086 0.000 2.155 182 G HA2 -0.348 3.578 3.960 -0.057 0.000 0.257 182 G HA3 -0.348 3.578 3.960 -0.057 0.000 0.257 182 G C 0.926 175.770 174.900 -0.093 0.000 0.983 182 G CA 0.866 45.969 45.100 0.005 0.000 0.676 182 G HN 0.699 nan 8.290 nan 0.000 0.528 183 S N -0.673 114.979 115.700 -0.081 0.000 2.383 183 S HA -0.018 4.418 4.470 -0.057 0.000 0.227 183 S C 2.264 176.650 174.600 -0.356 0.000 1.026 183 S CA 1.713 59.733 58.200 -0.300 0.000 0.981 183 S CB -0.271 62.932 63.200 0.006 0.000 0.818 183 S HN 0.717 nan 8.310 nan 0.000 0.472 184 M N 1.333 120.968 119.600 0.059 0.000 2.175 184 M HA -0.065 4.381 4.480 -0.057 0.000 0.264 184 M C 2.353 178.691 176.300 0.063 0.000 1.063 184 M CA 1.953 57.386 55.300 0.223 0.000 1.119 184 M CB -0.235 32.557 32.600 0.320 0.000 1.377 184 M HN 0.533 nan 8.290 nan 0.000 0.415 185 E N -0.008 120.187 120.200 -0.009 0.000 2.077 185 E HA -0.221 4.095 4.350 -0.057 0.000 0.193 185 E C 1.824 178.375 176.600 -0.080 0.000 0.989 185 E CA 1.210 57.594 56.400 -0.027 0.000 0.800 185 E CB 0.029 29.710 29.700 -0.031 0.000 0.746 185 E HN 0.529 nan 8.360 nan 0.000 0.452 186 E N -0.113 119.955 120.200 -0.221 0.000 2.051 186 E HA -0.185 4.131 4.350 -0.057 0.000 0.192 186 E C 1.867 178.381 176.600 -0.143 0.000 0.991 186 E CA 1.199 57.427 56.400 -0.286 0.000 0.799 186 E CB -0.324 29.056 29.700 -0.533 0.000 0.748 186 E HN 0.501 nan 8.360 nan 0.000 0.449 187 W N 1.449 122.745 121.300 -0.006 0.000 2.342 187 W HA -0.192 4.434 4.660 -0.057 0.000 0.297 187 W C 2.546 179.028 176.519 -0.062 0.000 1.213 187 W CA 0.263 57.579 57.345 -0.048 0.000 1.251 187 W CB -0.227 29.168 29.460 -0.109 0.000 1.136 187 W HN 0.185 nan 8.180 nan 0.000 0.526 188 Q N 0.209 120.101 119.800 0.153 0.000 2.050 188 Q HA -0.176 4.130 4.340 -0.057 0.000 0.202 188 Q C 2.529 178.567 176.000 0.063 0.000 0.980 188 Q CA 1.683 57.532 55.803 0.076 0.000 0.840 188 Q CB -0.536 28.230 28.738 0.048 0.000 0.898 188 Q HN 0.318 nan 8.270 nan 0.000 0.424 189 A N 0.480 123.327 122.820 0.046 0.000 1.972 189 A HA -0.135 4.151 4.320 -0.057 0.000 0.219 189 A C 1.804 179.418 177.584 0.050 0.000 1.169 189 A CA 1.209 53.266 52.037 0.032 0.000 0.635 189 A CB -0.346 18.657 19.000 0.004 0.000 0.810 189 A HN 0.318 nan 8.150 nan 0.000 0.446 190 M N -1.010 118.642 119.600 0.087 0.000 2.563 190 M HA 0.202 4.648 4.480 -0.057 0.000 0.231 190 M C 1.256 177.606 176.300 0.084 0.000 1.136 190 M CA 0.703 56.063 55.300 0.100 0.000 1.026 190 M CB 0.192 32.893 32.600 0.168 0.000 1.597 190 M HN 0.573 nan 8.290 nan 0.000 0.495 191 G N 0.652 109.496 108.800 0.073 0.000 2.148 191 G HA2 -0.215 3.711 3.960 -0.057 0.000 0.254 191 G HA3 -0.215 3.711 3.960 -0.057 0.000 0.254 191 G C 0.105 175.023 174.900 0.031 0.000 0.981 191 G CA -0.137 44.997 45.100 0.056 0.000 0.670 191 G HN 0.334 nan 8.290 nan 0.000 0.528 192 V N 1.467 121.397 119.914 0.027 0.000 2.617 192 V HA 0.096 4.181 4.120 -0.057 0.000 0.304 192 V C 1.926 177.964 176.094 -0.094 0.000 1.040 192 V CA 1.317 63.586 62.300 -0.052 0.000 1.149 192 V CB 1.059 32.827 31.823 -0.092 0.000 0.914 192 V HN 0.423 nan 8.190 nan 0.000 0.487 193 M N 3.178 122.706 119.600 -0.120 0.000 2.193 193 M HA 0.074 4.520 4.480 -0.057 0.000 0.265 193 M C 0.654 176.842 176.300 -0.185 0.000 1.071 193 M CA 1.167 56.379 55.300 -0.146 0.000 1.140 193 M CB -0.031 32.500 32.600 -0.114 0.000 1.369 193 M HN 0.966 nan 8.290 nan 0.000 0.423 194 N N -1.835 116.735 118.700 -0.217 0.000 3.046 194 N HA 0.162 4.868 4.740 -0.057 0.000 0.243 194 N C -1.996 173.348 175.510 -0.278 0.000 1.452 194 N CA -0.668 52.258 53.050 -0.206 0.000 0.882 194 N CB 1.093 39.517 38.487 -0.105 0.000 1.425 194 N HN -0.108 nan 8.380 nan 0.000 0.517 195 Y N -0.084 120.159 120.300 -0.095 0.000 2.360 195 Y HA 0.490 5.007 4.550 -0.054 0.000 0.337 195 Y C 0.422 176.262 175.900 -0.099 0.000 1.039 195 Y CA -0.073 57.956 58.100 -0.117 0.000 1.109 195 Y CB 1.467 39.842 38.460 -0.142 0.000 1.201 195 Y HN 0.808 nan 8.280 nan 0.000 0.458 196 E N -0.073 120.189 120.200 0.103 0.000 2.368 196 E HA 0.504 4.820 4.350 -0.057 0.000 0.257 196 E C -1.041 175.579 176.600 0.034 0.000 1.022 196 E CA -0.714 55.716 56.400 0.050 0.000 0.886 196 E CB 1.136 30.853 29.700 0.028 0.000 1.740 196 E HN 0.444 nan 8.360 nan 0.000 0.456 197 M N -0.603 119.012 119.600 0.025 0.000 2.289 197 M HA 0.319 4.765 4.480 -0.057 0.000 0.335 197 M C -0.047 176.258 176.300 0.009 0.000 0.961 197 M CA 0.250 55.559 55.300 0.016 0.000 1.018 197 M CB 0.702 33.316 32.600 0.024 0.000 1.678 197 M HN 0.519 nan 8.290 nan 0.000 0.589 198 E N -0.791 119.412 120.200 0.005 0.000 2.500 198 E HA 0.071 4.387 4.350 -0.057 0.000 0.217 198 E C 1.811 178.401 176.600 -0.016 0.000 0.848 198 E CA 0.597 56.995 56.400 -0.004 0.000 1.217 198 E CB 0.330 30.030 29.700 -0.000 0.000 1.217 198 E HN 0.301 nan 8.360 nan 0.000 0.573 199 S N 0.985 116.677 115.700 -0.013 0.000 2.382 199 S HA -0.149 4.287 4.470 -0.057 0.000 0.228 199 S C 2.234 176.820 174.600 -0.023 0.000 1.027 199 S CA 1.034 59.222 58.200 -0.020 0.000 0.991 199 S CB -0.374 62.816 63.200 -0.018 0.000 0.823 199 S HN 0.236 nan 8.310 nan 0.000 0.469 200 A N 1.980 124.791 122.820 -0.015 0.000 1.865 200 A HA -0.086 4.199 4.320 -0.057 0.000 0.217 200 A C 2.495 180.075 177.584 -0.007 0.000 1.191 200 A CA 2.365 54.401 52.037 -0.001 0.000 0.623 200 A CB -1.838 17.169 19.000 0.011 0.000 0.826 200 A HN 0.577 nan 8.150 nan 0.000 0.444 201 T N -0.009 114.535 114.554 -0.018 0.000 2.674 201 T HA -0.152 4.164 4.350 -0.057 0.000 0.265 201 T C 1.883 176.493 174.700 -0.149 0.000 1.039 201 T CA 1.590 63.660 62.100 -0.050 0.000 1.150 201 T CB -0.475 68.375 68.868 -0.030 0.000 0.864 201 T HN 0.357 nan 8.240 nan 0.000 0.427 202 L N 1.032 122.179 121.223 -0.128 0.000 1.989 202 L HA -0.036 4.270 4.340 -0.057 0.000 0.211 202 L C 2.233 179.002 176.870 -0.168 0.000 1.071 202 L CA 1.722 56.455 54.840 -0.178 0.000 0.749 202 L CB -0.714 41.278 42.059 -0.111 0.000 0.890 202 L HN 0.249 nan 8.230 nan 0.000 0.431 203 L N -1.285 119.889 121.223 -0.082 0.000 2.017 203 L HA -0.200 4.106 4.340 -0.057 0.000 0.208 203 L C 2.415 179.271 176.870 -0.025 0.000 1.073 203 L CA 1.817 56.637 54.840 -0.033 0.000 0.745 203 L CB -1.321 40.743 42.059 0.008 0.000 0.894 203 L HN 0.309 nan 8.230 nan 0.000 0.432 204 T N 0.771 115.309 114.554 -0.027 0.000 2.708 204 T HA -0.223 4.093 4.350 -0.057 0.000 0.266 204 T C 1.868 176.465 174.700 -0.171 0.000 1.037 204 T CA 2.017 64.118 62.100 0.002 0.000 1.146 204 T CB -0.263 68.631 68.868 0.043 0.000 0.865 204 T HN 0.453 nan 8.240 nan 0.000 0.435 205 M N 0.013 119.376 119.600 -0.395 0.000 2.229 205 M HA 0.002 4.447 4.480 -0.057 0.000 0.264 205 M C 2.251 178.292 176.300 -0.432 0.000 1.063 205 M CA 1.455 56.298 55.300 -0.761 0.000 1.114 205 M CB -1.027 30.597 32.600 -1.627 0.000 1.387 205 M HN 0.174 nan 8.290 nan 0.000 0.420 206 C N 1.272 120.400 119.300 -0.286 0.000 2.486 206 C HA 0.201 4.627 4.460 -0.057 0.000 0.279 206 C C 3.274 178.244 174.990 -0.034 0.000 1.302 206 C CA 0.937 59.867 59.018 -0.146 0.000 1.720 206 C CB -1.018 26.664 27.740 -0.097 0.000 2.030 206 C HN 0.759 nan 8.230 nan 0.000 0.490 207 A N 0.903 123.735 122.820 0.019 0.000 2.015 207 A HA -0.118 4.168 4.320 -0.057 0.000 0.219 207 A C 2.156 179.824 177.584 0.140 0.000 1.163 207 A CA 2.069 54.195 52.037 0.148 0.000 0.646 207 A CB -0.559 18.622 19.000 0.300 0.000 0.806 207 A HN 0.696 nan 8.150 nan 0.000 0.448 208 S N -1.849 113.806 115.700 -0.075 0.000 2.556 208 S HA 0.152 4.588 4.470 -0.057 0.000 0.216 208 S C 0.950 175.500 174.600 -0.084 0.000 0.970 208 S CA 0.237 58.302 58.200 -0.224 0.000 0.912 208 S CB 0.045 62.917 63.200 -0.547 0.000 0.790 208 S HN 0.618 nan 8.310 nan 0.000 0.504 209 Q N 0.462 120.239 119.800 -0.038 0.000 2.110 209 Q HA 0.344 4.650 4.340 -0.057 0.000 0.232 209 Q C 0.588 176.606 176.000 0.029 0.000 0.810 209 Q CA -0.024 55.778 55.803 -0.002 0.000 1.083 209 Q CB 0.962 29.692 28.738 -0.013 0.000 1.193 209 Q HN 0.627 nan 8.270 nan 0.000 0.471 210 G N 1.704 110.530 108.800 0.045 0.000 2.305 210 G HA2 -0.277 3.649 3.960 -0.057 0.000 0.287 210 G HA3 -0.277 3.649 3.960 -0.057 0.000 0.287 210 G C -0.193 174.750 174.900 0.073 0.000 1.036 210 G CA 0.343 45.479 45.100 0.061 0.000 0.887 210 G HN 0.280 nan 8.290 nan 0.000 0.505 211 L N -0.326 120.945 121.223 0.081 0.000 2.322 211 L HA 0.538 4.844 4.340 -0.057 0.000 0.281 211 L C 1.010 177.964 176.870 0.140 0.000 1.014 211 L CA -1.094 53.827 54.840 0.136 0.000 0.815 211 L CB 1.415 43.587 42.059 0.189 0.000 1.247 211 L HN 0.086 nan 8.230 nan 0.000 0.421 212 R N 2.507 123.094 120.500 0.145 0.000 2.347 212 R HA 0.619 4.924 4.340 -0.057 0.000 0.304 212 R C -0.431 175.970 176.300 0.169 0.000 1.072 212 R CA -0.251 55.922 56.100 0.122 0.000 0.980 212 R CB 0.897 31.243 30.300 0.078 0.000 0.986 212 R HN 0.684 nan 8.270 nan 0.000 0.448 213 A N 1.806 124.701 122.820 0.125 0.000 2.414 213 A HA 0.784 5.070 4.320 -0.057 0.000 0.306 213 A C -0.545 177.081 177.584 0.070 0.000 1.054 213 A CA -0.612 51.499 52.037 0.122 0.000 0.724 213 A CB 2.195 21.243 19.000 0.079 0.000 1.267 213 A HN 0.747 nan 8.150 nan 0.000 0.418 214 G N -0.216 108.621 108.800 0.061 0.000 2.574 214 G HA2 0.690 4.616 3.960 -0.057 0.000 0.299 214 G HA3 0.690 4.616 3.960 -0.057 0.000 0.299 214 G C -1.186 173.729 174.900 0.025 0.000 1.298 214 G CA -0.560 44.556 45.100 0.028 0.000 0.952 214 G HN 1.198 nan 8.290 nan 0.000 0.477 215 M N 1.694 121.299 119.600 0.008 0.000 2.224 215 M HA 0.694 5.140 4.480 -0.057 0.000 0.281 215 M C -1.926 174.371 176.300 -0.005 0.000 1.025 215 M CA -0.802 54.501 55.300 0.005 0.000 0.954 215 M CB 1.846 34.447 32.600 0.001 0.000 1.639 215 M HN 0.728 nan 8.290 nan 0.000 0.461 216 V N 4.053 123.964 119.914 -0.004 0.000 2.925 216 V HA 1.056 5.141 4.120 -0.057 0.000 0.311 216 V C -1.563 174.527 176.094 -0.007 0.000 1.104 216 V CA 0.164 62.457 62.300 -0.012 0.000 0.954 216 V CB 2.030 33.841 31.823 -0.021 0.000 1.022 216 V HN 1.235 nan 8.190 nan 0.000 0.427 217 A N 3.488 126.303 122.820 -0.010 0.000 2.587 217 A HA 0.924 5.210 4.320 -0.057 0.000 0.293 217 A C -0.250 177.332 177.584 -0.004 0.000 1.087 217 A CA -0.173 51.863 52.037 -0.003 0.000 0.692 217 A CB 1.852 20.853 19.000 0.001 0.000 1.291 217 A HN 1.576 nan 8.150 nan 0.000 0.407 218 G N -0.106 108.698 108.800 0.006 0.000 2.348 218 G HA2 0.528 4.454 3.960 -0.057 0.000 0.312 218 G HA3 0.528 4.454 3.960 -0.057 0.000 0.312 218 G C -0.543 174.369 174.900 0.019 0.000 1.126 218 G CA -0.340 44.768 45.100 0.014 0.000 0.865 218 G HN 0.898 nan 8.290 nan 0.000 0.474 219 V N 3.381 123.308 119.914 0.022 0.000 2.455 219 V HA 0.156 4.242 4.120 -0.057 0.000 0.273 219 V C 1.232 177.342 176.094 0.026 0.000 1.045 219 V CA 0.010 62.321 62.300 0.018 0.000 0.976 219 V CB 0.856 32.685 31.823 0.011 0.000 0.993 219 V HN 0.779 nan 8.190 nan 0.000 0.475 220 I N 3.134 123.720 120.570 0.027 0.000 4.154 220 I HA 0.579 4.715 4.170 -0.057 0.000 0.334 220 I C 0.059 176.195 176.117 0.032 0.000 1.371 220 I CA 0.150 61.469 61.300 0.032 0.000 1.110 220 I CB 1.197 39.218 38.000 0.035 0.000 1.085 220 I HN 0.412 nan 8.210 nan 0.000 0.398 221 V N 1.455 121.384 119.914 0.026 0.000 2.924 221 V HA 0.407 4.493 4.120 -0.057 0.000 0.300 221 V C -1.767 174.333 176.094 0.009 0.000 1.227 221 V CA -0.539 61.775 62.300 0.024 0.000 0.954 221 V CB 2.248 34.092 31.823 0.035 0.000 1.055 221 V HN 0.350 nan 8.190 nan 0.000 0.429 222 N N 5.312 124.015 118.700 0.006 0.000 2.437 222 N HA 0.359 5.065 4.740 -0.057 0.000 0.259 222 N C 0.678 176.192 175.510 0.007 0.000 0.983 222 N CA -0.573 52.473 53.050 -0.007 0.000 0.937 222 N CB 1.557 40.033 38.487 -0.018 0.000 1.122 222 N HN 0.610 nan 8.380 nan 0.000 0.499 223 R N 1.024 121.532 120.500 0.014 0.000 2.280 223 R HA -0.038 4.267 4.340 -0.057 0.000 0.207 223 R C 1.363 177.686 176.300 0.038 0.000 1.043 223 R CA 0.831 56.953 56.100 0.036 0.000 1.006 223 R CB -0.620 29.724 30.300 0.073 0.000 0.885 223 R HN 0.662 nan 8.270 nan 0.000 0.467 224 T N -2.587 111.980 114.554 0.022 0.000 3.160 224 T HA 0.016 4.332 4.350 -0.057 0.000 0.257 224 T C 1.420 176.133 174.700 0.022 0.000 1.147 224 T CA 0.584 62.697 62.100 0.022 0.000 1.064 224 T CB 0.198 69.073 68.868 0.011 0.000 0.949 224 T HN 0.286 nan 8.240 nan 0.000 0.526 225 Q N -0.193 119.621 119.800 0.023 0.000 2.620 225 Q HA 0.308 4.614 4.340 -0.057 0.000 0.232 225 Q C 0.358 176.376 176.000 0.029 0.000 0.836 225 Q CA 0.060 55.876 55.803 0.022 0.000 0.938 225 Q CB 0.685 29.433 28.738 0.018 0.000 1.242 225 Q HN 0.477 nan 8.270 nan 0.000 0.624 226 Q N -0.319 119.500 119.800 0.032 0.000 2.484 226 Q HA 0.294 4.600 4.340 -0.057 0.000 0.285 226 Q C -0.067 175.959 176.000 0.043 0.000 1.097 226 Q CA -0.319 55.508 55.803 0.040 0.000 0.802 226 Q CB 2.250 31.012 28.738 0.041 0.000 1.444 226 Q HN 0.050 nan 8.270 nan 0.000 0.429 227 E N 0.045 120.278 120.200 0.055 0.000 2.127 227 E HA 0.088 4.404 4.350 -0.057 0.000 0.191 227 E C 0.019 176.653 176.600 0.057 0.000 0.964 227 E CA 0.566 56.995 56.400 0.048 0.000 0.832 227 E CB 0.628 30.377 29.700 0.080 0.000 0.790 227 E HN 0.327 nan 8.360 nan 0.000 0.465 228 I N 2.339 122.965 120.570 0.094 0.000 2.404 228 I HA 0.285 4.421 4.170 -0.057 0.000 0.293 228 I C -2.317 173.853 176.117 0.089 0.000 0.992 228 I CA -3.069 58.306 61.300 0.126 0.000 1.149 228 I CB 0.867 38.957 38.000 0.150 0.000 1.315 228 I HN -0.191 nan 8.210 nan 0.000 0.446 229 P HA 0.107 nan 4.420 nan 0.000 0.269 229 P C -0.656 176.674 177.300 0.049 0.000 1.217 229 P CA -0.198 62.939 63.100 0.062 0.000 0.783 229 P CB 0.450 32.188 31.700 0.064 0.000 0.898 230 N N 0.474 119.196 118.700 0.037 0.000 2.509 230 N HA 0.225 4.931 4.740 -0.057 0.000 0.287 230 N C 0.942 176.466 175.510 0.023 0.000 1.121 230 N CA -0.388 52.680 53.050 0.029 0.000 0.977 230 N CB 1.088 39.590 38.487 0.025 0.000 1.167 230 N HN 0.346 nan 8.380 nan 0.000 0.476 231 A N 1.227 124.058 122.820 0.018 0.000 2.067 231 A HA -0.170 4.116 4.320 -0.057 0.000 0.219 231 A C 1.900 179.490 177.584 0.009 0.000 1.158 231 A CA 1.091 53.135 52.037 0.011 0.000 0.661 231 A CB -0.463 18.541 19.000 0.007 0.000 0.801 231 A HN 0.850 nan 8.150 nan 0.000 0.452 232 E N -0.581 119.625 120.200 0.010 0.000 2.058 232 E HA -0.232 4.084 4.350 -0.057 0.000 0.194 232 E C 1.472 178.076 176.600 0.006 0.000 0.997 232 E CA 1.841 58.246 56.400 0.007 0.000 0.801 232 E CB -0.607 29.098 29.700 0.008 0.000 0.746 232 E HN 0.361 nan 8.360 nan 0.000 0.450 233 T N -1.064 113.496 114.554 0.010 0.000 3.174 233 T HA 0.279 4.595 4.350 -0.057 0.000 0.269 233 T C 1.416 176.124 174.700 0.014 0.000 1.017 233 T CA -0.301 61.805 62.100 0.010 0.000 0.899 233 T CB -0.184 68.692 68.868 0.013 0.000 1.077 233 T HN 0.125 nan 8.240 nan 0.000 0.552 234 M N 0.285 119.892 119.600 0.013 0.000 2.149 234 M HA -0.019 4.427 4.480 -0.057 0.000 0.261 234 M C 2.126 178.432 176.300 0.010 0.000 1.064 234 M CA 1.719 57.028 55.300 0.014 0.000 1.102 234 M CB -0.014 32.592 32.600 0.011 0.000 1.369 234 M HN 0.181 nan 8.290 nan 0.000 0.408 235 K N -0.729 119.673 120.400 0.003 0.000 2.186 235 K HA -0.091 4.195 4.320 -0.057 0.000 0.202 235 K C 1.960 178.559 176.600 -0.003 0.000 1.052 235 K CA 0.657 56.942 56.287 -0.003 0.000 0.965 235 K CB -0.022 32.472 32.500 -0.010 0.000 0.746 235 K HN 0.369 nan 8.250 nan 0.000 0.457 236 Q N 0.192 119.990 119.800 -0.002 0.000 2.224 236 Q HA -0.092 4.214 4.340 -0.057 0.000 0.203 236 Q C 1.259 177.265 176.000 0.010 0.000 0.970 236 Q CA 1.259 57.055 55.803 -0.011 0.000 0.865 236 Q CB 0.276 29.005 28.738 -0.015 0.000 0.922 236 Q HN 0.251 nan 8.270 nan 0.000 0.445 237 T N 0.081 114.659 114.554 0.039 0.000 2.937 237 T HA -0.091 4.225 4.350 -0.057 0.000 0.260 237 T C 1.448 176.198 174.700 0.083 0.000 1.051 237 T CA 0.808 62.958 62.100 0.083 0.000 1.141 237 T CB -0.016 68.891 68.868 0.064 0.000 0.879 237 T HN 0.363 nan 8.240 nan 0.000 0.459 238 E N 1.198 121.424 120.200 0.043 0.000 2.049 238 E HA -0.165 4.151 4.350 -0.057 0.000 0.198 238 E C 2.261 178.883 176.600 0.037 0.000 1.007 238 E CA 1.347 57.765 56.400 0.029 0.000 0.809 238 E CB -0.131 29.573 29.700 0.007 0.000 0.749 238 E HN 0.265 nan 8.360 nan 0.000 0.450 239 S N -0.523 115.194 115.700 0.027 0.000 2.419 239 S HA -0.181 4.254 4.470 -0.057 0.000 0.235 239 S C 1.596 176.237 174.600 0.068 0.000 1.019 239 S CA 0.906 59.117 58.200 0.018 0.000 0.982 239 S CB -0.359 62.831 63.200 -0.016 0.000 0.789 239 S HN 0.361 nan 8.310 nan 0.000 0.490 240 H N 1.438 120.500 119.070 -0.014 0.000 2.284 240 H HA 0.175 4.696 4.556 -0.058 0.000 0.304 240 H C 2.299 177.620 175.328 -0.013 0.000 1.069 240 H CA 1.542 57.583 56.048 -0.012 0.000 1.327 240 H CB -0.772 28.986 29.762 -0.008 0.000 1.387 240 H HN 0.348 nan 8.280 nan 0.000 0.498 241 A N 0.052 122.929 122.820 0.095 0.000 1.969 241 A HA -0.061 4.225 4.320 -0.057 0.000 0.218 241 A C 2.839 180.432 177.584 0.015 0.000 1.169 241 A CA 1.345 53.387 52.037 0.008 0.000 0.635 241 A CB -0.790 18.209 19.000 -0.001 0.000 0.810 241 A HN 0.272 nan 8.150 nan 0.000 0.445 242 V N 0.003 119.933 119.914 0.027 0.000 2.295 242 V HA -0.293 3.793 4.120 -0.057 0.000 0.246 242 V C 2.505 178.606 176.094 0.012 0.000 1.049 242 V CA 2.477 64.782 62.300 0.010 0.000 1.024 242 V CB -0.631 31.192 31.823 -0.001 0.000 0.648 242 V HN 0.612 nan 8.190 nan 0.000 0.447 243 K N -0.335 120.085 120.400 0.033 0.000 2.074 243 K HA -0.206 4.080 4.320 -0.057 0.000 0.209 243 K C 1.874 178.486 176.600 0.020 0.000 1.048 243 K CA 1.899 58.206 56.287 0.033 0.000 0.926 243 K CB -0.346 32.196 32.500 0.069 0.000 0.713 243 K HN 0.424 nan 8.250 nan 0.000 0.444 244 I N -0.581 119.998 120.570 0.014 0.000 2.252 244 I HA -0.239 3.897 4.170 -0.057 0.000 0.245 244 I C 2.141 178.248 176.117 -0.016 0.000 1.102 244 I CA 0.747 62.039 61.300 -0.012 0.000 1.385 244 I CB -0.189 37.785 38.000 -0.043 0.000 1.064 244 I HN 0.015 nan 8.210 nan 0.000 0.414 245 V N 0.164 120.071 119.914 -0.011 0.000 2.427 245 V HA -0.203 3.883 4.120 -0.057 0.000 0.248 245 V C 2.361 178.449 176.094 -0.010 0.000 1.051 245 V CA 1.648 63.942 62.300 -0.011 0.000 1.048 245 V CB 0.129 31.949 31.823 -0.005 0.000 0.666 245 V HN 0.218 nan 8.190 nan 0.000 0.456 246 V N 0.012 119.921 119.914 -0.008 0.000 2.358 246 V HA -0.205 3.881 4.120 -0.057 0.000 0.246 246 V C 2.504 178.593 176.094 -0.010 0.000 1.047 246 V CA 2.258 64.553 62.300 -0.008 0.000 1.035 246 V CB -0.645 31.174 31.823 -0.007 0.000 0.658 246 V HN 0.669 nan 8.190 nan 0.000 0.452 247 E N 0.932 121.127 120.200 -0.009 0.000 2.077 247 E HA -0.171 4.145 4.350 -0.057 0.000 0.193 247 E C 2.112 178.702 176.600 -0.018 0.000 0.989 247 E CA 1.688 58.081 56.400 -0.011 0.000 0.800 247 E CB -0.507 29.188 29.700 -0.009 0.000 0.746 247 E HN 0.492 nan 8.360 nan 0.000 0.452 248 A N 0.877 123.684 122.820 -0.022 0.000 1.908 248 A HA -0.081 4.205 4.320 -0.057 0.000 0.218 248 A C 2.467 180.036 177.584 -0.025 0.000 1.181 248 A CA 2.202 54.222 52.037 -0.028 0.000 0.627 248 A CB -1.109 17.872 19.000 -0.031 0.000 0.818 248 A HN 0.403 nan 8.150 nan 0.000 0.445 249 A N -0.417 122.391 122.820 -0.020 0.000 1.883 249 A HA -0.202 4.084 4.320 -0.057 0.000 0.217 249 A C 2.215 179.787 177.584 -0.020 0.000 1.186 249 A CA 1.776 53.800 52.037 -0.021 0.000 0.624 249 A CB -0.527 18.462 19.000 -0.018 0.000 0.822 249 A HN 0.531 nan 8.150 nan 0.000 0.444 250 R N -0.879 119.611 120.500 -0.016 0.000 2.113 250 R HA -0.166 4.140 4.340 -0.057 0.000 0.244 250 R C 2.414 178.705 176.300 -0.015 0.000 1.142 250 R CA 2.043 58.135 56.100 -0.014 0.000 0.953 250 R CB -0.243 30.050 30.300 -0.011 0.000 0.860 250 R HN 0.506 nan 8.270 nan 0.000 0.438 251 R N -0.250 120.238 120.500 -0.019 0.000 2.189 251 R HA -0.031 4.275 4.340 -0.057 0.000 0.223 251 R C 1.587 177.874 176.300 -0.021 0.000 1.092 251 R CA 0.815 56.902 56.100 -0.021 0.000 0.989 251 R CB 0.085 30.369 30.300 -0.028 0.000 0.876 251 R HN 0.220 nan 8.270 nan 0.000 0.457 252 L N 0.248 121.458 121.223 -0.022 0.000 2.607 252 L HA 0.176 4.482 4.340 -0.057 0.000 0.228 252 L C 0.383 177.242 176.870 -0.020 0.000 1.123 252 L CA -0.238 54.589 54.840 -0.021 0.000 0.890 252 L CB 0.177 42.221 42.059 -0.025 0.000 1.103 252 L HN 0.040 nan 8.230 nan 0.000 0.468 253 L N 0.000 121.212 121.223 -0.019 0.000 2.949 253 L HA 0.000 4.306 4.340 -0.057 0.000 0.249 253 L CA 0.000 54.829 54.840 -0.018 0.000 0.813 253 L CB 0.000 42.050 42.059 -0.016 0.000 0.961 253 L HN 0.000 nan 8.230 nan 0.000 0.502