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 1ubj_1_S DATA FIRST_RESID 1 DATA SEQUENCE LMGPRRPSVV YLHNAECTGC SESVLRAFEP YIDTLILDTL SLDYHETIMA DATA SEQUENCE AAGDAAEAAL EQAVNSPHGF IAVVEGGIPT AANGIYGKVA NHTMLDICSR DATA SEQUENCE ILPKAQAVIA YGTCATFGGV QAAKPNPTGA KGVNDALKHL GVKAINIAGC DATA SEQUENCE PPNPYNLVGT IVYYLKNKAA PELDSLNRPT MFFGQTVHEQ CPRLPHFDAG DATA SEQUENCE EFAPSFESEE ARKGWCLYEL GCKGPVTMNN CPKIKFNQTN WPVDAGHPCI DATA SEQUENCE GCSEPDFWDA MTPFYQN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.877 176.870 0.012 0.000 1.165 1 L CA 0.000 54.854 54.840 0.023 0.000 0.813 1 L CB 0.000 42.084 42.059 0.042 0.000 0.961 2 M N -0.476 119.123 119.600 -0.001 0.000 3.043 2 M HA 0.742 5.222 4.480 -0.000 0.000 0.296 2 M C 0.065 176.306 176.300 -0.097 0.000 1.272 2 M CA 0.183 55.464 55.300 -0.032 0.000 0.789 2 M CB 1.825 34.426 32.600 0.002 0.000 1.846 2 M HN 0.378 nan 8.290 nan 0.000 0.447 3 G N 0.777 109.425 108.800 -0.254 0.000 2.204 3 G HA2 0.049 4.009 3.960 -0.000 0.000 0.153 3 G HA3 0.049 4.009 3.960 -0.000 0.000 0.153 3 G C -3.267 171.073 174.900 -0.933 0.000 1.295 3 G CA -0.162 44.569 45.100 -0.615 0.000 1.257 3 G HN 0.435 nan 8.290 nan 0.000 0.495 4 P HA 0.255 nan 4.420 nan 0.000 0.311 4 P C 1.260 178.490 177.300 -0.117 0.000 1.395 4 P CA 0.553 63.496 63.100 -0.262 0.000 0.860 4 P CB 0.087 31.747 31.700 -0.067 0.000 2.148 5 R N -0.726 119.744 120.500 -0.050 0.000 2.418 5 R HA -0.247 4.093 4.340 -0.000 0.000 0.161 5 R C 0.872 177.161 176.300 -0.017 0.000 0.790 5 R CA 1.937 58.023 56.100 -0.024 0.000 0.202 5 R CB -1.956 28.330 30.300 -0.023 0.000 0.596 5 R HN 0.465 nan 8.270 nan 0.000 0.227 6 R N 1.811 122.300 120.500 -0.018 0.000 2.428 6 R HA 0.304 4.644 4.340 -0.000 0.000 0.294 6 R C -2.171 174.142 176.300 0.021 0.000 1.000 6 R CA -1.832 54.271 56.100 0.004 0.000 0.960 6 R CB 0.798 31.102 30.300 0.008 0.000 1.076 6 R HN 0.167 nan 8.270 nan 0.000 0.475 7 P HA -0.027 nan 4.420 nan 0.000 0.271 7 P C -0.581 176.779 177.300 0.100 0.000 1.220 7 P CA -0.026 63.122 63.100 0.080 0.000 0.768 7 P CB 1.072 32.828 31.700 0.093 0.000 0.848 8 S N 2.357 118.135 115.700 0.132 0.000 2.523 8 S HA 0.336 4.806 4.470 -0.000 0.000 0.275 8 S C -0.340 174.386 174.600 0.209 0.000 1.281 8 S CA -0.466 57.827 58.200 0.156 0.000 1.050 8 S CB -0.129 63.183 63.200 0.187 0.000 0.937 8 S HN 0.180 nan 8.310 nan 0.000 0.492 9 V N 5.923 125.950 119.914 0.189 0.000 2.540 9 V HA 0.470 4.590 4.120 -0.000 0.000 0.302 9 V C -0.482 175.750 176.094 0.231 0.000 1.035 9 V CA -0.741 61.690 62.300 0.219 0.000 0.873 9 V CB 1.930 33.866 31.823 0.188 0.000 0.992 9 V HN 0.715 nan 8.190 nan 0.000 0.428 10 V N 5.235 125.307 119.914 0.263 0.000 2.347 10 V HA 0.365 4.485 4.120 -0.000 0.000 0.280 10 V C -0.901 175.334 176.094 0.234 0.000 1.021 10 V CA -0.619 61.807 62.300 0.209 0.000 0.847 10 V CB 1.263 33.080 31.823 -0.010 0.000 0.990 10 V HN 0.797 nan 8.190 nan 0.000 0.444 11 Y N 6.105 126.489 120.300 0.139 0.000 2.342 11 Y HA 0.656 5.206 4.550 -0.000 0.000 0.338 11 Y C -0.415 175.486 175.900 0.001 0.000 0.965 11 Y CA -0.592 57.500 58.100 -0.013 0.000 1.159 11 Y CB 1.063 39.440 38.460 -0.139 0.000 1.157 11 Y HN 0.501 nan 8.280 nan 0.000 0.486 12 L N 5.867 127.060 121.223 -0.049 0.000 2.331 12 L HA 0.457 4.797 4.340 -0.000 0.000 0.275 12 L C -0.655 176.163 176.870 -0.086 0.000 1.022 12 L CA -0.897 53.989 54.840 0.075 0.000 0.812 12 L CB 1.487 43.566 42.059 0.034 0.000 1.257 12 L HN 0.582 nan 8.230 nan 0.000 0.435 13 H N 2.643 121.788 119.070 0.126 0.000 2.638 13 H HA 0.333 4.889 4.556 -0.000 0.000 0.317 13 H C -0.577 174.804 175.328 0.089 0.000 1.006 13 H CA -0.573 55.542 56.048 0.113 0.000 1.222 13 H CB 1.505 31.339 29.762 0.121 0.000 1.419 13 H HN 0.628 nan 8.280 nan 0.000 0.489 14 N N 1.443 120.231 118.700 0.148 0.000 2.178 14 N HA 0.170 4.910 4.740 -0.000 0.000 0.255 14 N C 0.341 175.919 175.510 0.113 0.000 1.245 14 N CA -0.375 52.742 53.050 0.113 0.000 0.893 14 N CB -0.102 38.426 38.487 0.068 0.000 1.211 14 N HN 0.530 nan 8.380 nan 0.000 0.383 15 A N 0.889 123.758 122.820 0.083 0.000 2.415 15 A HA 0.449 4.769 4.320 -0.000 0.000 0.309 15 A C -0.609 177.015 177.584 0.067 0.000 1.356 15 A CA -0.057 52.021 52.037 0.067 0.000 0.998 15 A CB -0.659 18.368 19.000 0.045 0.000 1.145 15 A HN 0.581 nan 8.150 nan 0.000 0.545 16 E N 0.124 120.376 120.200 0.086 0.000 2.423 16 E HA 0.417 4.767 4.350 -0.000 0.000 0.280 16 E C -0.032 176.629 176.600 0.102 0.000 1.030 16 E CA -0.239 56.225 56.400 0.106 0.000 0.812 16 E CB 0.270 30.067 29.700 0.162 0.000 1.313 16 E HN 0.605 nan 8.360 nan 0.000 0.456 17 C N -0.916 118.447 119.300 0.105 0.000 3.038 17 C HA 0.457 4.917 4.460 -0.000 0.000 0.279 17 C C 0.725 175.782 174.990 0.113 0.000 1.276 17 C CA 0.569 59.639 59.018 0.088 0.000 1.697 17 C CB -1.205 26.577 27.740 0.069 0.000 2.032 17 C HN 0.843 nan 8.230 nan 0.000 0.636 18 T N -0.093 114.563 114.554 0.169 0.000 6.412 18 T HA -0.172 4.178 4.350 -0.000 0.000 0.279 18 T C 1.204 176.012 174.700 0.181 0.000 2.177 18 T CA 1.369 63.596 62.100 0.213 0.000 3.599 18 T CB -2.025 66.936 68.868 0.156 0.000 1.259 18 T HN 0.886 nan 8.240 nan 0.000 1.146 19 G N -0.221 108.665 108.800 0.145 0.000 2.422 19 G HA2 -0.150 3.809 3.960 -0.000 0.000 0.218 19 G HA3 -0.150 3.809 3.960 -0.000 0.000 0.218 19 G C 1.726 176.722 174.900 0.161 0.000 1.140 19 G CA 1.320 46.496 45.100 0.127 0.000 0.775 19 G HN 0.697 nan 8.290 nan 0.000 0.545 20 C N 0.504 119.912 119.300 0.180 0.000 2.446 20 C HA 0.003 4.463 4.460 -0.000 0.000 0.277 20 C C 3.355 178.607 174.990 0.437 0.000 1.275 20 C CA 1.202 60.370 59.018 0.251 0.000 1.727 20 C CB -0.831 27.003 27.740 0.156 0.000 2.010 20 C HN 0.413 nan 8.230 nan 0.000 0.486 21 S N 0.418 116.353 115.700 0.391 0.000 2.359 21 S HA -0.180 4.290 4.470 -0.000 0.000 0.224 21 S C 1.855 176.587 174.600 0.218 0.000 1.035 21 S CA 1.351 59.746 58.200 0.324 0.000 1.018 21 S CB -0.336 63.077 63.200 0.355 0.000 0.876 21 S HN 0.627 nan 8.310 nan 0.000 0.448 22 E N 1.235 121.549 120.200 0.191 0.000 2.077 22 E HA -0.122 4.228 4.350 -0.000 0.000 0.193 22 E C 2.502 179.195 176.600 0.155 0.000 0.989 22 E CA 1.356 57.837 56.400 0.135 0.000 0.800 22 E CB -0.498 29.267 29.700 0.110 0.000 0.746 22 E HN 0.663 nan 8.360 nan 0.000 0.452 23 S N 0.679 116.503 115.700 0.207 0.000 2.383 23 S HA -0.127 4.343 4.470 -0.000 0.000 0.229 23 S C 2.236 176.972 174.600 0.226 0.000 1.030 23 S CA 1.402 59.742 58.200 0.233 0.000 1.002 23 S CB -0.634 62.743 63.200 0.294 0.000 0.829 23 S HN 0.063 nan 8.310 nan 0.000 0.467 24 V N 1.366 121.415 119.914 0.225 0.000 2.515 24 V HA -0.027 4.093 4.120 -0.000 0.000 0.250 24 V C 2.388 178.534 176.094 0.088 0.000 1.058 24 V CA 1.090 63.465 62.300 0.126 0.000 1.064 24 V CB -0.911 30.962 31.823 0.082 0.000 0.675 24 V HN 0.365 nan 8.190 nan 0.000 0.461 25 L N 0.121 121.395 121.223 0.085 0.000 2.362 25 L HA -0.012 4.328 4.340 -0.000 0.000 0.219 25 L C 2.242 179.176 176.870 0.106 0.000 1.134 25 L CA 1.497 56.377 54.840 0.067 0.000 0.807 25 L CB -0.848 41.240 42.059 0.048 0.000 0.927 25 L HN 0.263 nan 8.230 nan 0.000 0.447 26 R N -0.090 120.484 120.500 0.123 0.000 2.319 26 R HA 0.270 4.610 4.340 -0.000 0.000 0.204 26 R C 0.722 177.105 176.300 0.137 0.000 0.954 26 R CA 0.294 56.478 56.100 0.140 0.000 1.066 26 R CB -1.061 29.323 30.300 0.141 0.000 0.991 26 R HN 0.214 nan 8.270 nan 0.000 0.486 27 A N 1.759 124.643 122.820 0.107 0.000 2.587 27 A HA 0.041 4.361 4.320 -0.000 0.000 0.235 27 A C -0.382 177.182 177.584 -0.033 0.000 1.044 27 A CA 0.410 52.479 52.037 0.054 0.000 0.754 27 A CB -0.276 18.741 19.000 0.027 0.000 0.968 27 A HN 0.341 nan 8.150 nan 0.000 0.509 28 F N 1.660 121.434 119.950 -0.294 0.000 2.536 28 F HA 0.432 4.959 4.527 -0.000 0.000 0.322 28 F C 0.234 175.738 175.800 -0.494 0.000 1.144 28 F CA -0.323 57.303 58.000 -0.624 0.000 0.924 28 F CB 1.124 39.921 39.000 -0.338 0.000 1.181 28 F HN 0.878 nan 8.300 nan 0.000 0.438 29 E N 4.788 124.268 120.200 -1.199 0.000 2.273 29 E HA -0.167 4.183 4.350 -0.000 0.000 0.177 29 E C -2.324 174.111 176.600 -0.275 0.000 1.511 29 E CA -0.033 55.974 56.400 -0.655 0.000 0.675 29 E CB -1.096 28.146 29.700 -0.762 0.000 1.094 29 E HN 0.377 nan 8.360 nan 0.000 0.348 30 P HA 0.157 nan 4.420 nan 0.000 0.281 30 P C -0.491 176.692 177.300 -0.195 0.000 1.249 30 P CA -0.110 62.899 63.100 -0.151 0.000 0.810 30 P CB 0.550 32.217 31.700 -0.054 0.000 1.008 31 Y N 0.418 120.669 120.300 -0.082 0.000 2.295 31 Y HA 0.092 4.641 4.550 -0.000 0.000 0.331 31 Y C 1.993 177.883 175.900 -0.017 0.000 1.311 31 Y CA -0.351 57.730 58.100 -0.032 0.000 1.430 31 Y CB 0.338 38.775 38.460 -0.040 0.000 1.339 31 Y HN 0.203 nan 8.280 nan 0.000 0.552 32 I N 1.414 122.094 120.570 0.183 0.000 2.493 32 I HA -0.231 3.938 4.170 -0.000 0.000 0.254 32 I C 1.913 178.064 176.117 0.057 0.000 1.160 32 I CA 1.514 62.864 61.300 0.082 0.000 1.445 32 I CB -0.625 37.409 38.000 0.058 0.000 1.086 32 I HN 0.800 nan 8.210 nan 0.000 0.433 33 D N -1.206 119.234 120.400 0.068 0.000 2.117 33 D HA -0.179 4.461 4.640 -0.000 0.000 0.198 33 D C 1.864 178.179 176.300 0.025 0.000 0.982 33 D CA 1.863 55.877 54.000 0.024 0.000 0.828 33 D CB -1.186 39.613 40.800 -0.002 0.000 0.967 33 D HN 0.264 nan 8.370 nan 0.000 0.464 34 T N 1.128 115.710 114.554 0.047 0.000 2.684 34 T HA -0.095 4.255 4.350 -0.000 0.000 0.267 34 T C 1.866 176.580 174.700 0.023 0.000 1.036 34 T CA 0.745 62.864 62.100 0.033 0.000 1.148 34 T CB -0.218 68.678 68.868 0.048 0.000 0.863 34 T HN 0.029 nan 8.240 nan 0.000 0.436 35 L N 0.723 121.963 121.223 0.028 0.000 2.013 35 L HA -0.059 4.281 4.340 -0.000 0.000 0.212 35 L C 2.243 179.125 176.870 0.020 0.000 1.073 35 L CA 1.578 56.430 54.840 0.020 0.000 0.753 35 L CB -1.145 40.926 42.059 0.019 0.000 0.890 35 L HN 0.268 nan 8.230 nan 0.000 0.432 36 I N -1.757 118.822 120.570 0.015 0.000 2.584 36 I HA -0.109 4.061 4.170 -0.000 0.000 0.255 36 I C 2.129 178.250 176.117 0.007 0.000 1.145 36 I CA 0.670 61.976 61.300 0.009 0.000 1.462 36 I CB -0.715 37.281 38.000 -0.008 0.000 1.102 36 I HN 0.139 nan 8.210 nan 0.000 0.433 37 L N -0.156 121.069 121.223 0.004 0.000 2.298 37 L HA 0.033 4.373 4.340 -0.000 0.000 0.209 37 L C 1.693 178.564 176.870 0.002 0.000 1.084 37 L CA 1.508 56.349 54.840 0.001 0.000 0.816 37 L CB -0.540 41.517 42.059 -0.003 0.000 0.967 37 L HN 0.136 nan 8.230 nan 0.000 0.460 38 D N -2.496 117.908 120.400 0.005 0.000 2.626 38 D HA 0.057 4.697 4.640 -0.000 0.000 0.274 38 D C 1.887 178.191 176.300 0.007 0.000 1.045 38 D CA 0.929 54.931 54.000 0.004 0.000 0.925 38 D CB 0.417 41.218 40.800 0.002 0.000 1.260 38 D HN 0.078 nan 8.370 nan 0.000 0.490 39 T N 0.847 115.408 114.554 0.011 0.000 2.894 39 T HA 0.203 4.553 4.350 -0.000 0.000 0.258 39 T C 1.076 175.791 174.700 0.026 0.000 1.043 39 T CA 0.630 62.739 62.100 0.015 0.000 1.141 39 T CB 0.553 69.430 68.868 0.015 0.000 0.873 39 T HN -0.056 nan 8.240 nan 0.000 0.449 40 L N -0.464 120.777 121.223 0.031 0.000 2.303 40 L HA 0.618 4.958 4.340 -0.000 0.000 0.256 40 L C -0.509 176.387 176.870 0.043 0.000 1.034 40 L CA -0.981 53.888 54.840 0.047 0.000 0.832 40 L CB 2.175 44.272 42.059 0.062 0.000 1.403 40 L HN -0.126 nan 8.230 nan 0.000 0.419 41 S N 1.328 117.061 115.700 0.056 0.000 2.594 41 S HA 0.465 4.935 4.470 -0.000 0.000 0.322 41 S C -0.978 173.668 174.600 0.078 0.000 1.085 41 S CA -0.500 57.731 58.200 0.051 0.000 1.116 41 S CB 0.666 63.888 63.200 0.037 0.000 0.979 41 S HN 0.414 nan 8.310 nan 0.000 0.465 42 L N 5.378 126.645 121.223 0.073 0.000 2.312 42 L HA 0.499 4.839 4.340 -0.000 0.000 0.287 42 L C 0.245 177.180 176.870 0.108 0.000 1.091 42 L CA 0.462 55.365 54.840 0.105 0.000 0.846 42 L CB 0.464 42.570 42.059 0.079 0.000 1.219 42 L HN 0.596 nan 8.230 nan 0.000 0.439 43 D N 3.502 123.985 120.400 0.139 0.000 2.366 43 D HA 0.049 4.688 4.640 -0.000 0.000 0.205 43 D C -0.838 175.586 176.300 0.207 0.000 1.022 43 D CA 0.791 54.868 54.000 0.128 0.000 0.868 43 D CB 0.344 41.200 40.800 0.094 0.000 0.953 43 D HN 0.448 nan 8.370 nan 0.000 0.514 44 Y N 0.316 120.669 120.300 0.088 0.000 2.442 44 Y HA 0.390 4.940 4.550 -0.000 0.000 0.330 44 Y C -1.708 174.318 175.900 0.211 0.000 1.100 44 Y CA -0.826 57.336 58.100 0.104 0.000 1.034 44 Y CB 1.336 39.821 38.460 0.042 0.000 1.285 44 Y HN -0.131 nan 8.280 nan 0.000 0.440 45 H N 5.207 124.026 119.070 -0.417 0.000 3.298 45 H HA 0.209 4.765 4.556 -0.000 0.000 0.328 45 H C -0.357 174.782 175.328 -0.315 0.000 1.278 45 H CA -0.305 55.623 56.048 -0.200 0.000 1.609 45 H CB 1.137 30.823 29.762 -0.126 0.000 2.082 45 H HN 0.985 nan 8.280 nan 0.000 0.465 46 E N 1.575 121.681 120.200 -0.156 0.000 2.209 46 E HA -0.103 4.247 4.350 -0.000 0.000 0.196 46 E C 1.158 177.702 176.600 -0.094 0.000 0.993 46 E CA 1.867 58.143 56.400 -0.206 0.000 0.819 46 E CB 0.520 30.090 29.700 -0.217 0.000 0.745 46 E HN 0.574 nan 8.360 nan 0.000 0.477 47 T N 0.703 115.312 114.554 0.091 0.000 2.857 47 T HA -0.065 4.285 4.350 -0.000 0.000 0.266 47 T C 1.906 176.557 174.700 -0.081 0.000 1.048 47 T CA 1.255 63.351 62.100 -0.008 0.000 1.139 47 T CB -0.052 68.871 68.868 0.090 0.000 0.874 47 T HN 0.350 nan 8.240 nan 0.000 0.455 48 I N -1.500 118.987 120.570 -0.137 0.000 4.338 48 I HA 0.415 4.585 4.170 -0.000 0.000 0.329 48 I C 0.518 176.560 176.117 -0.124 0.000 1.378 48 I CA -0.744 60.452 61.300 -0.174 0.000 1.170 48 I CB -0.103 37.723 38.000 -0.290 0.000 1.206 48 I HN 0.068 nan 8.210 nan 0.000 0.432 49 M N 0.855 120.393 119.600 -0.102 0.000 2.243 49 M HA 0.575 5.055 4.480 -0.000 0.000 0.341 49 M C 1.175 177.441 176.300 -0.057 0.000 1.130 49 M CA 0.549 55.801 55.300 -0.079 0.000 1.162 49 M CB 1.281 33.820 32.600 -0.102 0.000 1.497 49 M HN 0.063 nan 8.290 nan 0.000 0.456 50 A N 2.982 125.781 122.820 -0.036 0.000 1.897 50 A HA 0.285 4.605 4.320 -0.000 0.000 0.215 50 A C 1.335 178.912 177.584 -0.012 0.000 1.181 50 A CA 1.208 53.231 52.037 -0.023 0.000 0.620 50 A CB -0.832 18.159 19.000 -0.014 0.000 0.821 50 A HN 1.020 nan 8.150 nan 0.000 0.443 51 A N -0.663 122.156 122.820 -0.001 0.000 2.407 51 A HA 0.595 4.914 4.320 -0.000 0.000 0.248 51 A C 0.333 177.926 177.584 0.015 0.000 1.082 51 A CA 0.339 52.386 52.037 0.016 0.000 0.785 51 A CB -0.025 18.998 19.000 0.038 0.000 1.020 51 A HN 1.480 nan 8.150 nan 0.000 0.489 52 A N 0.672 123.506 122.820 0.024 0.000 2.485 52 A HA 0.898 5.218 4.320 -0.000 0.000 0.292 52 A C 0.854 178.465 177.584 0.045 0.000 1.147 52 A CA 0.240 52.294 52.037 0.028 0.000 0.750 52 A CB 0.510 19.518 19.000 0.014 0.000 1.331 52 A HN 2.842 nan 8.150 nan 0.000 0.419 53 G N 0.530 109.362 108.800 0.054 0.000 2.596 53 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.295 53 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.295 53 G C 0.469 175.408 174.900 0.065 0.000 1.240 53 G CA 0.904 46.037 45.100 0.055 0.000 0.985 53 G HN 0.792 nan 8.290 nan 0.000 0.555 54 D N 0.572 121.002 120.400 0.051 0.000 2.149 54 D HA -0.010 4.630 4.640 -0.000 0.000 0.198 54 D C 2.782 179.111 176.300 0.049 0.000 0.990 54 D CA 2.310 56.339 54.000 0.048 0.000 0.839 54 D CB -0.762 40.059 40.800 0.035 0.000 0.948 54 D HN 0.815 nan 8.370 nan 0.000 0.460 55 A N 0.964 123.813 122.820 0.048 0.000 1.933 55 A HA -0.017 4.303 4.320 -0.000 0.000 0.218 55 A C 2.323 179.951 177.584 0.074 0.000 1.175 55 A CA 2.092 54.157 52.037 0.048 0.000 0.628 55 A CB -0.562 18.461 19.000 0.038 0.000 0.814 55 A HN 0.247 nan 8.150 nan 0.000 0.444 56 A N 0.005 122.886 122.820 0.100 0.000 1.897 56 A HA -0.124 4.195 4.320 -0.000 0.000 0.215 56 A C 1.892 179.606 177.584 0.216 0.000 1.181 56 A CA 1.425 53.573 52.037 0.185 0.000 0.620 56 A CB -0.502 18.612 19.000 0.189 0.000 0.821 56 A HN 0.622 nan 8.150 nan 0.000 0.443 57 E N 0.067 120.341 120.200 0.125 0.000 2.110 57 E HA -0.151 4.199 4.350 -0.000 0.000 0.193 57 E C 2.260 178.857 176.600 -0.004 0.000 0.988 57 E CA 0.988 57.413 56.400 0.042 0.000 0.804 57 E CB -0.319 29.402 29.700 0.034 0.000 0.745 57 E HN 0.616 nan 8.360 nan 0.000 0.458 58 A N 1.720 124.554 122.820 0.023 0.000 1.898 58 A HA -0.059 4.260 4.320 -0.000 0.000 0.216 58 A C 2.439 180.026 177.584 0.005 0.000 1.181 58 A CA 1.568 53.609 52.037 0.006 0.000 0.620 58 A CB -0.541 18.469 19.000 0.018 0.000 0.819 58 A HN 0.283 nan 8.150 nan 0.000 0.442 59 A N -0.517 122.333 122.820 0.049 0.000 1.933 59 A HA -0.026 4.294 4.320 -0.000 0.000 0.218 59 A C 2.114 179.710 177.584 0.019 0.000 1.175 59 A CA 1.697 53.775 52.037 0.069 0.000 0.628 59 A CB -0.564 18.523 19.000 0.144 0.000 0.814 59 A HN 0.677 nan 8.150 nan 0.000 0.444 60 L N -0.012 121.171 121.223 -0.068 0.000 2.046 60 L HA -0.125 4.215 4.340 -0.000 0.000 0.208 60 L C 2.241 178.946 176.870 -0.275 0.000 1.077 60 L CA 2.537 57.163 54.840 -0.358 0.000 0.747 60 L CB -0.557 41.026 42.059 -0.794 0.000 0.896 60 L HN 0.560 nan 8.230 nan 0.000 0.432 61 E N -0.815 119.276 120.200 -0.181 0.000 2.072 61 E HA -0.305 4.045 4.350 -0.000 0.000 0.191 61 E C 2.112 178.645 176.600 -0.112 0.000 0.985 61 E CA 1.410 57.723 56.400 -0.146 0.000 0.801 61 E CB -0.118 29.525 29.700 -0.095 0.000 0.750 61 E HN 0.731 nan 8.360 nan 0.000 0.452 62 Q N 0.076 119.832 119.800 -0.074 0.000 2.096 62 Q HA -0.183 4.157 4.340 -0.000 0.000 0.204 62 Q C 1.951 177.918 176.000 -0.054 0.000 0.982 62 Q CA 1.654 57.434 55.803 -0.039 0.000 0.850 62 Q CB -0.140 28.591 28.738 -0.010 0.000 0.901 62 Q HN 0.264 nan 8.270 nan 0.000 0.422 63 A N -0.039 122.718 122.820 -0.106 0.000 1.897 63 A HA -0.070 4.249 4.320 -0.000 0.000 0.215 63 A C 2.178 179.586 177.584 -0.293 0.000 1.181 63 A CA 1.289 53.240 52.037 -0.144 0.000 0.620 63 A CB -0.547 18.361 19.000 -0.155 0.000 0.821 63 A HN 0.294 nan 8.150 nan 0.000 0.443 64 V N 1.076 120.729 119.914 -0.436 0.000 2.515 64 V HA -0.163 3.957 4.120 -0.000 0.000 0.250 64 V C 1.459 177.493 176.094 -0.100 0.000 1.058 64 V CA 1.819 63.781 62.300 -0.563 0.000 1.064 64 V CB -0.794 30.757 31.823 -0.454 0.000 0.675 64 V HN 0.528 nan 8.190 nan 0.000 0.461 65 N N -0.048 118.620 118.700 -0.054 0.000 2.322 65 N HA 0.055 4.795 4.740 -0.000 0.000 0.194 65 N C 0.784 176.330 175.510 0.059 0.000 1.126 65 N CA 0.191 53.254 53.050 0.021 0.000 0.845 65 N CB 0.223 38.707 38.487 -0.005 0.000 0.976 65 N HN 0.380 nan 8.380 nan 0.000 0.475 66 S N 1.794 117.548 115.700 0.090 0.000 2.537 66 S HA 0.125 4.595 4.470 -0.000 0.000 0.286 66 S C -1.298 173.374 174.600 0.121 0.000 1.299 66 S CA -1.060 57.222 58.200 0.138 0.000 1.067 66 S CB 1.011 64.334 63.200 0.204 0.000 0.864 66 S HN 0.025 nan 8.310 nan 0.000 0.494 67 P HA -0.060 nan 4.420 nan 0.000 0.223 67 P C 0.769 177.990 177.300 -0.131 0.000 1.151 67 P CA 1.110 64.159 63.100 -0.085 0.000 0.787 67 P CB -0.073 31.509 31.700 -0.197 0.000 0.788 68 H N -0.953 118.156 119.070 0.065 0.000 2.547 68 H HA 0.201 4.757 4.556 -0.000 0.000 0.272 68 H C 1.226 176.606 175.328 0.088 0.000 0.989 68 H CA 1.082 57.169 56.048 0.065 0.000 1.214 68 H CB -0.205 29.595 29.762 0.064 0.000 1.389 68 H HN 0.145 nan 8.280 nan 0.000 0.577 69 G N 1.091 110.024 108.800 0.221 0.000 2.712 69 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.686 69 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.686 69 G C -0.761 174.316 174.900 0.295 0.000 1.321 69 G CA -0.270 44.948 45.100 0.196 0.000 0.813 69 G HN 0.399 nan 8.290 nan 0.000 0.599 70 F N -1.171 118.822 119.950 0.072 0.000 2.662 70 F HA 0.865 5.392 4.527 -0.000 0.000 0.312 70 F C -0.442 175.391 175.800 0.055 0.000 1.113 70 F CA -2.188 55.853 58.000 0.068 0.000 0.951 70 F CB 1.145 40.178 39.000 0.054 0.000 1.344 70 F HN 0.559 nan 8.300 nan 0.000 0.462 71 I N 2.393 123.035 120.570 0.120 0.000 2.359 71 I HA 0.637 4.807 4.170 -0.000 0.000 0.294 71 I C -0.096 176.117 176.117 0.161 0.000 0.987 71 I CA -1.044 60.252 61.300 -0.006 0.000 1.225 71 I CB 1.627 39.648 38.000 0.035 0.000 1.366 71 I HN 0.912 nan 8.210 nan 0.000 0.466 72 A N 6.632 129.469 122.820 0.028 0.000 2.290 72 A HA 0.704 5.024 4.320 -0.000 0.000 0.310 72 A C -0.555 177.010 177.584 -0.032 0.000 1.202 72 A CA -0.440 51.668 52.037 0.120 0.000 0.837 72 A CB 0.896 19.971 19.000 0.126 0.000 1.139 72 A HN 0.471 nan 8.150 nan 0.000 0.509 73 V N 3.509 123.366 119.914 -0.095 0.000 2.384 73 V HA 0.439 4.558 4.120 -0.000 0.000 0.287 73 V C -0.418 175.386 176.094 -0.483 0.000 1.020 73 V CA -0.445 61.686 62.300 -0.282 0.000 0.850 73 V CB 1.467 33.101 31.823 -0.316 0.000 0.987 73 V HN 0.631 nan 8.190 nan 0.000 0.436 74 V N 4.370 124.074 119.914 -0.350 0.000 2.409 74 V HA 0.470 4.589 4.120 -0.000 0.000 0.291 74 V C -0.136 175.798 176.094 -0.266 0.000 1.020 74 V CA -0.604 61.514 62.300 -0.303 0.000 0.848 74 V CB 1.759 33.496 31.823 -0.143 0.000 0.990 74 V HN 0.959 nan 8.190 nan 0.000 0.430 75 E N 3.482 123.502 120.200 -0.300 0.000 2.166 75 E HA 0.652 5.001 4.350 -0.000 0.000 0.275 75 E C 0.034 176.616 176.600 -0.030 0.000 0.941 75 E CA 0.224 56.553 56.400 -0.118 0.000 0.784 75 E CB 1.702 31.363 29.700 -0.065 0.000 1.115 75 E HN 1.139 nan 8.360 nan 0.000 0.399 76 G N 2.062 110.866 108.800 0.007 0.000 2.650 76 G HA2 0.053 4.013 3.960 -0.000 0.000 0.686 76 G HA3 0.053 4.013 3.960 -0.000 0.000 0.686 76 G C 0.007 174.922 174.900 0.026 0.000 1.205 76 G CA -0.652 44.472 45.100 0.040 0.000 0.781 76 G HN 0.760 nan 8.290 nan 0.000 0.648 77 G N -0.898 107.925 108.800 0.038 0.000 2.572 77 G HA2 0.609 4.569 3.960 -0.000 0.000 0.261 77 G HA3 0.609 4.569 3.960 -0.000 0.000 0.261 77 G C 0.263 175.189 174.900 0.044 0.000 1.197 77 G CA -0.751 44.372 45.100 0.039 0.000 0.870 77 G HN 0.963 nan 8.290 nan 0.000 0.548 78 I N 2.259 122.857 120.570 0.048 0.000 2.307 78 I HA 0.222 4.392 4.170 -0.000 0.000 0.289 78 I C -2.027 174.129 176.117 0.064 0.000 1.021 78 I CA -2.015 59.320 61.300 0.058 0.000 1.224 78 I CB 2.111 40.146 38.000 0.058 0.000 1.376 78 I HN 0.206 nan 8.210 nan 0.000 0.470 79 P HA 0.103 nan 4.420 nan 0.000 0.276 79 P C 0.551 177.915 177.300 0.108 0.000 1.243 79 P CA -0.143 63.012 63.100 0.092 0.000 0.768 79 P CB 0.817 32.597 31.700 0.133 0.000 0.856 80 T N -0.774 113.838 114.554 0.097 0.000 3.010 80 T HA 0.393 4.743 4.350 -0.000 0.000 0.257 80 T C 0.816 175.577 174.700 0.100 0.000 1.020 80 T CA -0.127 62.026 62.100 0.088 0.000 0.938 80 T CB -0.028 68.879 68.868 0.064 0.000 1.049 80 T HN 0.366 nan 8.240 nan 0.000 0.522 81 A N 1.164 124.074 122.820 0.149 0.000 2.406 81 A HA 0.681 5.001 4.320 -0.000 0.000 0.243 81 A C 1.405 179.090 177.584 0.169 0.000 1.082 81 A CA 0.000 52.140 52.037 0.172 0.000 0.786 81 A CB -0.908 18.230 19.000 0.230 0.000 1.029 81 A HN 1.711 nan 8.150 nan 0.000 0.495 82 A N 1.006 123.886 122.820 0.100 0.000 2.596 82 A HA -0.208 4.112 4.320 -0.000 0.000 0.300 82 A C 0.659 178.228 177.584 -0.025 0.000 1.495 82 A CA 1.477 53.516 52.037 0.004 0.000 0.769 82 A CB -2.457 16.485 19.000 -0.096 0.000 1.047 82 A HN 2.055 nan 8.150 nan 0.000 0.436 83 N N -2.690 116.015 118.700 0.007 0.000 2.721 83 N HA -0.095 4.645 4.740 -0.000 0.000 0.249 83 N C 1.306 176.822 175.510 0.010 0.000 1.072 83 N CA 2.344 55.397 53.050 0.005 0.000 0.710 83 N CB -1.112 37.369 38.487 -0.010 0.000 0.993 83 N HN 2.422 nan 8.380 nan 0.000 0.547 84 G N -1.474 107.347 108.800 0.035 0.000 2.159 84 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.256 84 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.256 84 G C 0.940 175.855 174.900 0.024 0.000 0.977 84 G CA 0.253 45.386 45.100 0.056 0.000 0.652 84 G HN 0.395 nan 8.290 nan 0.000 0.531 85 I N -0.122 120.406 120.570 -0.070 0.000 2.530 85 I HA -0.031 4.139 4.170 -0.000 0.000 0.257 85 I C 2.175 178.195 176.117 -0.160 0.000 1.179 85 I CA 1.169 62.371 61.300 -0.163 0.000 1.440 85 I CB -0.314 37.515 38.000 -0.285 0.000 1.087 85 I HN 0.405 nan 8.210 nan 0.000 0.440 86 Y N -0.219 120.088 120.300 0.012 0.000 2.544 86 Y HA 0.307 4.857 4.550 -0.000 0.000 0.286 86 Y C 1.453 177.362 175.900 0.016 0.000 1.141 86 Y CA 0.279 58.385 58.100 0.010 0.000 1.299 86 Y CB -0.160 38.303 38.460 0.006 0.000 1.030 86 Y HN 0.064 nan 8.280 nan 0.000 0.543 87 G N 0.386 109.270 108.800 0.141 0.000 2.744 87 G HA2 0.581 4.541 3.960 -0.000 0.000 0.286 87 G HA3 0.581 4.541 3.960 -0.000 0.000 0.286 87 G C -1.149 173.799 174.900 0.079 0.000 1.497 87 G CA -0.817 44.346 45.100 0.106 0.000 1.070 87 G HN -0.059 nan 8.290 nan 0.000 0.539 88 K N 1.153 121.593 120.400 0.068 0.000 2.422 88 K HA 0.693 5.013 4.320 -0.000 0.000 0.251 88 K C -1.218 175.429 176.600 0.078 0.000 0.933 88 K CA -0.909 55.417 56.287 0.064 0.000 0.798 88 K CB 3.406 35.922 32.500 0.027 0.000 1.238 88 K HN 0.271 nan 8.250 nan 0.000 0.428 89 V N 1.420 121.397 119.914 0.106 0.000 2.531 89 V HA 0.445 4.565 4.120 -0.000 0.000 0.301 89 V C 0.240 176.423 176.094 0.149 0.000 1.034 89 V CA -0.537 61.836 62.300 0.120 0.000 0.865 89 V CB 1.214 33.123 31.823 0.143 0.000 0.995 89 V HN 1.034 nan 8.190 nan 0.000 0.424 90 A N 4.299 127.191 122.820 0.119 0.000 2.832 90 A HA -0.277 4.043 4.320 -0.000 0.000 0.280 90 A C 1.140 178.747 177.584 0.039 0.000 1.464 90 A CA 1.352 53.467 52.037 0.129 0.000 0.804 90 A CB -2.235 16.893 19.000 0.213 0.000 1.020 90 A HN 1.598 nan 8.150 nan 0.000 0.563 91 N N -2.022 116.659 118.700 -0.030 0.000 2.782 91 N HA -0.214 4.526 4.740 -0.000 0.000 0.251 91 N C -0.255 175.071 175.510 -0.305 0.000 1.101 91 N CA 1.191 54.151 53.050 -0.150 0.000 0.764 91 N CB -0.854 37.524 38.487 -0.182 0.000 1.122 91 N HN 0.897 nan 8.380 nan 0.000 0.561 92 H N 0.379 119.458 119.070 0.015 0.000 2.492 92 H HA 0.206 4.762 4.556 -0.000 0.000 0.345 92 H C 0.410 175.750 175.328 0.020 0.000 1.136 92 H CA 0.166 56.222 56.048 0.013 0.000 1.202 92 H CB 1.629 31.397 29.762 0.011 0.000 1.524 92 H HN 0.187 nan 8.280 nan 0.000 0.506 93 T N -0.397 114.231 114.554 0.122 0.000 2.900 93 T HA 0.059 4.408 4.350 -0.000 0.000 0.307 93 T C 1.687 176.448 174.700 0.101 0.000 1.065 93 T CA -0.569 61.583 62.100 0.087 0.000 1.105 93 T CB 0.810 69.715 68.868 0.062 0.000 0.979 93 T HN 0.534 nan 8.240 nan 0.000 0.544 94 M N 1.315 120.968 119.600 0.090 0.000 2.149 94 M HA -0.017 4.463 4.480 -0.000 0.000 0.261 94 M C 2.275 178.618 176.300 0.072 0.000 1.064 94 M CA 1.384 56.735 55.300 0.084 0.000 1.102 94 M CB -0.538 32.113 32.600 0.085 0.000 1.369 94 M HN 0.629 nan 8.290 nan 0.000 0.408 95 L N 0.245 121.513 121.223 0.074 0.000 2.012 95 L HA -0.283 4.057 4.340 -0.000 0.000 0.210 95 L C 2.040 178.951 176.870 0.069 0.000 1.073 95 L CA 2.085 56.969 54.840 0.074 0.000 0.748 95 L CB -0.425 41.680 42.059 0.078 0.000 0.891 95 L HN 0.333 nan 8.230 nan 0.000 0.431 96 D N -0.228 120.214 120.400 0.070 0.000 2.117 96 D HA -0.198 4.442 4.640 -0.000 0.000 0.198 96 D C 2.135 178.455 176.300 0.034 0.000 0.982 96 D CA 1.325 55.362 54.000 0.063 0.000 0.828 96 D CB -0.064 40.788 40.800 0.085 0.000 0.967 96 D HN 0.370 nan 8.370 nan 0.000 0.464 97 I N -0.050 120.540 120.570 0.033 0.000 2.127 97 I HA -0.346 3.824 4.170 -0.000 0.000 0.241 97 I C 2.477 178.591 176.117 -0.006 0.000 1.075 97 I CA 0.913 62.206 61.300 -0.011 0.000 1.334 97 I CB -0.313 37.690 38.000 0.005 0.000 1.040 97 I HN 0.239 nan 8.210 nan 0.000 0.405 98 C N -0.059 119.251 119.300 0.018 0.000 2.440 98 C HA -0.100 4.360 4.460 -0.000 0.000 0.278 98 C C 3.142 178.137 174.990 0.008 0.000 1.295 98 C CA 1.030 60.057 59.018 0.014 0.000 1.738 98 C CB -0.939 26.813 27.740 0.021 0.000 1.987 98 C HN 0.489 nan 8.230 nan 0.000 0.492 99 S N 0.365 116.075 115.700 0.015 0.000 2.400 99 S HA -0.151 4.319 4.470 -0.000 0.000 0.232 99 S C 1.952 176.550 174.600 -0.003 0.000 1.025 99 S CA 1.242 59.444 58.200 0.003 0.000 0.993 99 S CB -0.263 62.962 63.200 0.042 0.000 0.808 99 S HN 0.644 nan 8.310 nan 0.000 0.478 100 R N 0.075 120.575 120.500 -0.001 0.000 2.112 100 R HA 0.257 4.597 4.340 -0.000 0.000 0.216 100 R C 2.040 178.346 176.300 0.009 0.000 1.080 100 R CA 0.782 56.879 56.100 -0.006 0.000 0.996 100 R CB -0.185 30.097 30.300 -0.030 0.000 0.902 100 R HN 0.384 nan 8.270 nan 0.000 0.449 101 I N 0.635 121.213 120.570 0.014 0.000 2.494 101 I HA -0.151 4.018 4.170 -0.000 0.000 0.250 101 I C 2.082 178.289 176.117 0.151 0.000 1.112 101 I CA 0.737 62.082 61.300 0.075 0.000 1.438 101 I CB -0.030 37.982 38.000 0.020 0.000 1.111 101 I HN 0.068 nan 8.210 nan 0.000 0.431 102 L N 0.991 122.257 121.223 0.071 0.000 2.046 102 L HA -0.117 4.222 4.340 -0.000 0.000 0.208 102 L C -0.390 176.474 176.870 -0.010 0.000 1.077 102 L CA 1.419 56.282 54.840 0.038 0.000 0.747 102 L CB -2.056 39.999 42.059 -0.006 0.000 0.896 102 L HN 0.185 nan 8.230 nan 0.000 0.432 103 P HA -0.154 nan 4.420 nan 0.000 0.223 103 P C 1.033 178.313 177.300 -0.033 0.000 1.144 103 P CA 1.276 64.352 63.100 -0.039 0.000 0.783 103 P CB -0.005 31.673 31.700 -0.037 0.000 0.771 104 K N -1.091 119.318 120.400 0.015 0.000 2.393 104 K HA 0.234 4.554 4.320 -0.000 0.000 0.193 104 K C 0.872 177.353 176.600 -0.198 0.000 1.026 104 K CA -0.209 56.095 56.287 0.028 0.000 1.064 104 K CB 0.127 32.748 32.500 0.203 0.000 0.833 104 K HN 0.069 nan 8.250 nan 0.000 0.521 105 A N 1.086 123.660 122.820 -0.410 0.000 2.371 105 A HA 0.059 4.379 4.320 -0.000 0.000 0.257 105 A C 0.886 178.167 177.584 -0.505 0.000 1.089 105 A CA -0.376 51.080 52.037 -0.968 0.000 0.794 105 A CB 0.513 19.061 19.000 -0.752 0.000 1.029 105 A HN 0.073 nan 8.150 nan 0.000 0.488 106 Q N -0.071 119.446 119.800 -0.472 0.000 2.230 106 Q HA 0.113 4.453 4.340 -0.000 0.000 0.202 106 Q C 0.562 176.459 176.000 -0.171 0.000 0.963 106 Q CA 1.474 57.162 55.803 -0.193 0.000 0.866 106 Q CB -0.239 28.466 28.738 -0.054 0.000 0.931 106 Q HN 0.890 nan 8.270 nan 0.000 0.452 107 A N -0.393 122.253 122.820 -0.290 0.000 2.594 107 A HA 0.610 4.930 4.320 -0.000 0.000 0.295 107 A C -1.286 176.121 177.584 -0.295 0.000 1.071 107 A CA -0.601 51.231 52.037 -0.343 0.000 0.685 107 A CB 1.806 20.382 19.000 -0.706 0.000 1.285 107 A HN -0.066 nan 8.150 nan 0.000 0.405 108 V N 1.982 121.759 119.914 -0.229 0.000 2.588 108 V HA 0.512 4.631 4.120 -0.000 0.000 0.304 108 V C -0.638 175.368 176.094 -0.147 0.000 1.042 108 V CA -0.204 61.998 62.300 -0.164 0.000 0.877 108 V CB 1.518 33.268 31.823 -0.121 0.000 0.996 108 V HN 0.702 nan 8.190 nan 0.000 0.425 109 I N 3.765 124.259 120.570 -0.126 0.000 2.382 109 I HA 0.620 4.790 4.170 -0.000 0.000 0.286 109 I C 0.501 176.573 176.117 -0.075 0.000 1.002 109 I CA -0.608 60.639 61.300 -0.089 0.000 1.135 109 I CB 1.825 39.780 38.000 -0.074 0.000 1.288 109 I HN 0.691 nan 8.210 nan 0.000 0.448 110 A N 6.619 129.398 122.820 -0.068 0.000 2.350 110 A HA 0.299 4.619 4.320 -0.000 0.000 0.293 110 A C -1.104 176.470 177.584 -0.017 0.000 1.231 110 A CA 0.045 52.036 52.037 -0.077 0.000 0.883 110 A CB -0.126 18.800 19.000 -0.123 0.000 1.133 110 A HN 0.598 nan 8.150 nan 0.000 0.533 111 Y N 2.538 122.748 120.300 -0.150 0.000 2.356 111 Y HA 0.505 5.055 4.550 -0.000 0.000 0.334 111 Y C 0.470 176.335 175.900 -0.057 0.000 0.958 111 Y CA 0.218 58.264 58.100 -0.091 0.000 1.196 111 Y CB 0.888 39.299 38.460 -0.082 0.000 1.137 111 Y HN 1.533 nan 8.280 nan 0.000 0.485 112 G N 3.155 111.681 108.800 -0.456 0.000 2.697 112 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.686 112 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.686 112 G C 0.438 175.217 174.900 -0.202 0.000 1.179 112 G CA -0.386 44.506 45.100 -0.347 0.000 0.765 112 G HN 0.632 nan 8.290 nan 0.000 0.649 113 T N 0.526 115.024 114.554 -0.093 0.000 2.778 113 T HA -0.228 4.122 4.350 -0.000 0.000 0.269 113 T C 2.613 177.351 174.700 0.063 0.000 1.050 113 T CA 2.399 64.495 62.100 -0.007 0.000 1.137 113 T CB -0.363 68.683 68.868 0.297 0.000 0.860 113 T HN 0.759 nan 8.240 nan 0.000 0.468 114 C N 1.585 120.942 119.300 0.094 0.000 2.436 114 C HA 0.043 4.503 4.460 -0.000 0.000 0.277 114 C C 3.225 178.223 174.990 0.015 0.000 1.241 114 C CA 0.424 59.496 59.018 0.090 0.000 1.721 114 C CB -1.450 26.339 27.740 0.081 0.000 2.043 114 C HN 0.654 nan 8.230 nan 0.000 0.472 115 A N 0.999 123.792 122.820 -0.045 0.000 1.969 115 A HA -0.148 4.172 4.320 -0.000 0.000 0.218 115 A C 2.250 179.754 177.584 -0.134 0.000 1.169 115 A CA 2.447 54.441 52.037 -0.071 0.000 0.635 115 A CB -0.992 17.957 19.000 -0.084 0.000 0.810 115 A HN 0.728 nan 8.150 nan 0.000 0.445 116 T N -4.050 110.328 114.554 -0.292 0.000 2.809 116 T HA 0.036 4.386 4.350 -0.000 0.000 0.260 116 T C 1.016 175.508 174.700 -0.347 0.000 1.039 116 T CA 1.319 63.092 62.100 -0.545 0.000 1.141 116 T CB -0.304 67.841 68.868 -1.205 0.000 0.869 116 T HN 0.261 nan 8.240 nan 0.000 0.437 117 F N 0.545 120.522 119.950 0.044 0.000 2.856 117 F HA 0.623 5.150 4.527 -0.000 0.000 0.338 117 F C 1.846 177.690 175.800 0.075 0.000 1.100 117 F CA -0.737 57.297 58.000 0.058 0.000 1.150 117 F CB 0.592 39.640 39.000 0.081 0.000 1.101 117 F HN 0.478 nan 8.300 nan 0.000 0.548 118 G N -0.152 108.769 108.800 0.202 0.000 2.424 118 G HA2 0.145 4.104 3.960 -0.000 0.000 0.207 118 G HA3 0.145 4.104 3.960 -0.000 0.000 0.207 118 G C 0.963 175.953 174.900 0.150 0.000 1.061 118 G CA 0.103 45.292 45.100 0.148 0.000 0.657 118 G HN 1.118 nan 8.290 nan 0.000 0.508 119 G N -1.269 107.683 108.800 0.254 0.000 2.645 119 G HA2 0.046 4.006 3.960 -0.000 0.000 0.239 119 G HA3 0.046 4.006 3.960 -0.000 0.000 0.239 119 G C 1.227 176.194 174.900 0.112 0.000 1.331 119 G CA 1.654 46.945 45.100 0.318 0.000 0.890 119 G HN 1.742 nan 8.290 nan 0.000 0.572 120 V N 1.463 121.314 119.914 -0.105 0.000 2.332 120 V HA -0.171 3.949 4.120 -0.000 0.000 0.248 120 V C 2.944 178.737 176.094 -0.502 0.000 1.055 120 V CA 3.311 65.084 62.300 -0.877 0.000 1.038 120 V CB -0.484 30.796 31.823 -0.906 0.000 0.651 120 V HN 0.922 nan 8.190 nan 0.000 0.450 121 Q N 0.149 119.801 119.800 -0.246 0.000 2.436 121 Q HA 0.048 4.387 4.340 -0.000 0.000 0.209 121 Q C 1.810 177.727 176.000 -0.138 0.000 0.965 121 Q CA 1.497 57.188 55.803 -0.187 0.000 0.910 121 Q CB -0.465 28.201 28.738 -0.121 0.000 0.980 121 Q HN 0.643 nan 8.270 nan 0.000 0.491 122 A N 0.906 123.672 122.820 -0.091 0.000 2.218 122 A HA 0.481 4.801 4.320 -0.000 0.000 0.209 122 A C 1.208 178.766 177.584 -0.044 0.000 1.168 122 A CA 0.348 52.364 52.037 -0.036 0.000 0.804 122 A CB -0.225 18.794 19.000 0.033 0.000 0.834 122 A HN 0.453 nan 8.150 nan 0.000 0.482 123 A N 0.422 123.180 122.820 -0.103 0.000 2.466 123 A HA 0.339 4.659 4.320 -0.000 0.000 0.238 123 A C 0.632 178.169 177.584 -0.078 0.000 1.074 123 A CA -0.225 51.764 52.037 -0.079 0.000 0.774 123 A CB -0.014 18.891 19.000 -0.157 0.000 1.015 123 A HN 0.460 nan 8.150 nan 0.000 0.498 124 K N 1.733 122.104 120.400 -0.048 0.000 2.524 124 K HA 0.058 4.378 4.320 -0.000 0.000 0.279 124 K C -1.607 174.955 176.600 -0.064 0.000 0.993 124 K CA -0.542 55.716 56.287 -0.047 0.000 1.030 124 K CB 0.388 32.869 32.500 -0.033 0.000 0.891 124 K HN 0.522 nan 8.250 nan 0.000 0.488 125 P HA 0.044 nan 4.420 nan 0.000 0.254 125 P C -1.045 176.218 177.300 -0.062 0.000 1.494 125 P CA -0.077 62.992 63.100 -0.052 0.000 0.961 125 P CB -0.371 31.301 31.700 -0.047 0.000 1.493 126 N N 1.464 120.117 118.700 -0.080 0.000 2.667 126 N HA -0.119 4.621 4.740 -0.000 0.000 0.263 126 N C -1.393 174.049 175.510 -0.113 0.000 1.038 126 N CA -0.295 52.702 53.050 -0.088 0.000 0.749 126 N CB 0.054 38.510 38.487 -0.052 0.000 0.892 126 N HN 0.171 nan 8.380 nan 0.000 0.546 127 P HA -0.134 nan 4.420 nan 0.000 0.222 127 P C 1.106 178.196 177.300 -0.349 0.000 1.147 127 P CA 1.524 64.497 63.100 -0.211 0.000 0.790 127 P CB -0.071 31.488 31.700 -0.235 0.000 0.780 128 T N -5.228 109.104 114.554 -0.370 0.000 3.122 128 T HA 0.381 4.731 4.350 -0.000 0.000 0.250 128 T C 1.280 175.935 174.700 -0.076 0.000 1.067 128 T CA 0.229 62.077 62.100 -0.420 0.000 0.966 128 T CB -1.089 67.539 68.868 -0.399 0.000 1.002 128 T HN 0.212 nan 8.240 nan 0.000 0.542 129 G N 1.627 110.395 108.800 -0.054 0.000 2.356 129 G HA2 -0.040 3.920 3.960 -0.000 0.000 0.296 129 G HA3 -0.040 3.920 3.960 -0.000 0.000 0.296 129 G C 0.288 175.199 174.900 0.019 0.000 1.022 129 G CA -0.100 45.003 45.100 0.005 0.000 0.961 129 G HN 1.227 nan 8.290 nan 0.000 0.510 130 A N -0.327 122.491 122.820 -0.002 0.000 2.477 130 A HA 0.652 4.972 4.320 -0.000 0.000 0.246 130 A C 0.652 178.258 177.584 0.036 0.000 1.078 130 A CA 0.517 52.565 52.037 0.017 0.000 0.770 130 A CB 0.508 19.505 19.000 -0.005 0.000 1.011 130 A HN 0.581 nan 8.150 nan 0.000 0.494 131 K N 1.277 121.708 120.400 0.051 0.000 2.477 131 K HA 0.547 4.867 4.320 -0.000 0.000 0.255 131 K C 0.358 177.000 176.600 0.069 0.000 0.952 131 K CA -0.519 55.808 56.287 0.066 0.000 0.826 131 K CB 2.121 34.661 32.500 0.066 0.000 1.331 131 K HN 0.830 nan 8.250 nan 0.000 0.437 132 G N 0.180 109.032 108.800 0.088 0.000 2.664 132 G HA2 0.110 4.069 3.960 -0.000 0.000 0.242 132 G HA3 0.110 4.069 3.960 -0.000 0.000 0.242 132 G C 1.029 175.956 174.900 0.046 0.000 1.225 132 G CA -0.563 44.579 45.100 0.070 0.000 0.849 132 G HN 0.310 nan 8.290 nan 0.000 0.581 133 V N 1.341 121.261 119.914 0.010 0.000 2.261 133 V HA -0.207 3.913 4.120 -0.000 0.000 0.246 133 V C 2.683 178.784 176.094 0.011 0.000 1.047 133 V CA 2.042 64.343 62.300 0.002 0.000 1.015 133 V CB -0.491 31.314 31.823 -0.029 0.000 0.642 133 V HN 0.664 nan 8.190 nan 0.000 0.446 134 N N 0.061 118.769 118.700 0.014 0.000 2.244 134 N HA -0.159 4.581 4.740 -0.000 0.000 0.183 134 N C 1.625 177.163 175.510 0.046 0.000 1.016 134 N CA 1.561 54.624 53.050 0.021 0.000 0.866 134 N CB -0.436 38.068 38.487 0.027 0.000 0.980 134 N HN 0.579 nan 8.380 nan 0.000 0.430 135 D N 0.669 121.109 120.400 0.068 0.000 2.103 135 D HA 0.028 4.668 4.640 -0.000 0.000 0.199 135 D C 1.746 178.101 176.300 0.091 0.000 0.978 135 D CA 1.243 55.290 54.000 0.079 0.000 0.829 135 D CB -0.174 40.677 40.800 0.086 0.000 0.981 135 D HN 0.157 nan 8.370 nan 0.000 0.464 136 A N -0.093 122.779 122.820 0.087 0.000 1.972 136 A HA -0.010 4.310 4.320 -0.000 0.000 0.219 136 A C 2.034 179.720 177.584 0.171 0.000 1.169 136 A CA 1.028 53.133 52.037 0.113 0.000 0.635 136 A CB -0.376 18.676 19.000 0.087 0.000 0.810 136 A HN 0.395 nan 8.150 nan 0.000 0.446 137 L N -1.590 119.678 121.223 0.075 0.000 3.014 137 L HA 0.194 4.534 4.340 -0.000 0.000 0.263 137 L C 1.643 178.437 176.870 -0.127 0.000 1.207 137 L CA -0.120 54.673 54.840 -0.077 0.000 1.017 137 L CB 0.073 42.071 42.059 -0.102 0.000 1.360 137 L HN 0.320 nan 8.230 nan 0.000 0.560 138 K N 1.175 121.597 120.400 0.037 0.000 2.113 138 K HA -0.238 4.082 4.320 -0.000 0.000 0.208 138 K C 2.028 178.639 176.600 0.018 0.000 1.047 138 K CA 2.413 58.722 56.287 0.036 0.000 0.928 138 K CB -0.033 32.516 32.500 0.081 0.000 0.716 138 K HN 0.647 nan 8.250 nan 0.000 0.446 139 H N -1.278 117.798 119.070 0.011 0.000 2.491 139 H HA -0.011 4.545 4.556 -0.000 0.000 0.290 139 H C 1.464 176.797 175.328 0.007 0.000 1.050 139 H CA 0.911 56.965 56.048 0.009 0.000 1.309 139 H CB -0.130 29.639 29.762 0.011 0.000 1.392 139 H HN 0.137 nan 8.280 nan 0.000 0.554 140 L N 0.339 121.314 121.223 -0.414 0.000 2.607 140 L HA 0.331 4.671 4.340 -0.000 0.000 0.228 140 L C 1.390 178.179 176.870 -0.134 0.000 1.123 140 L CA 0.299 54.977 54.840 -0.272 0.000 0.890 140 L CB 0.285 42.128 42.059 -0.360 0.000 1.103 140 L HN 0.701 nan 8.230 nan 0.000 0.468 141 G N 0.582 109.325 108.800 -0.096 0.000 2.153 141 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.252 141 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.252 141 G C 0.271 175.134 174.900 -0.062 0.000 0.994 141 G CA 0.104 45.171 45.100 -0.055 0.000 0.698 141 G HN 0.132 nan 8.290 nan 0.000 0.521 142 V N 1.162 121.026 119.914 -0.083 0.000 2.521 142 V HA 0.321 4.441 4.120 -0.000 0.000 0.286 142 V C 0.601 176.665 176.094 -0.050 0.000 1.034 142 V CA 0.398 62.656 62.300 -0.071 0.000 1.045 142 V CB 1.272 33.048 31.823 -0.078 0.000 0.974 142 V HN 0.272 nan 8.190 nan 0.000 0.480 143 K N 4.584 124.954 120.400 -0.050 0.000 2.624 143 K HA 0.521 4.841 4.320 -0.000 0.000 0.200 143 K C -0.192 176.377 176.600 -0.052 0.000 1.036 143 K CA -0.238 56.026 56.287 -0.038 0.000 1.029 143 K CB 1.796 34.279 32.500 -0.028 0.000 1.317 143 K HN 0.718 nan 8.250 nan 0.000 0.555 144 A N 3.038 125.825 122.820 -0.055 0.000 2.425 144 A HA 0.338 4.658 4.320 -0.000 0.000 0.249 144 A C 0.451 177.995 177.584 -0.066 0.000 1.084 144 A CA -0.430 51.564 52.037 -0.072 0.000 0.781 144 A CB 0.041 18.997 19.000 -0.075 0.000 1.019 144 A HN 0.676 nan 8.150 nan 0.000 0.490 145 I N 2.535 123.061 120.570 -0.073 0.000 2.598 145 I HA -0.035 4.134 4.170 -0.000 0.000 0.284 145 I C -0.059 176.019 176.117 -0.065 0.000 1.140 145 I CA 0.109 61.377 61.300 -0.054 0.000 1.420 145 I CB 0.145 38.120 38.000 -0.041 0.000 1.387 145 I HN 0.512 nan 8.210 nan 0.000 0.553 146 N N 8.068 126.711 118.700 -0.094 0.000 2.439 146 N HA 0.420 5.160 4.740 -0.000 0.000 0.249 146 N C -0.569 174.815 175.510 -0.210 0.000 1.003 146 N CA -0.244 52.691 53.050 -0.191 0.000 0.942 146 N CB 1.467 39.790 38.487 -0.273 0.000 1.115 146 N HN 0.433 nan 8.380 nan 0.000 0.505 147 I N 1.952 122.456 120.570 -0.111 0.000 2.347 147 I HA 0.346 4.516 4.170 -0.000 0.000 0.283 147 I C 0.499 176.555 176.117 -0.103 0.000 1.058 147 I CA -0.604 60.707 61.300 0.019 0.000 1.202 147 I CB 0.805 38.995 38.000 0.317 0.000 1.386 147 I HN 0.336 nan 8.210 nan 0.000 0.475 148 A N 4.760 127.413 122.820 -0.279 0.000 2.264 148 A HA 0.967 5.287 4.320 -0.000 0.000 0.304 148 A C 0.372 178.005 177.584 0.081 0.000 1.100 148 A CA 0.006 51.922 52.037 -0.202 0.000 0.839 148 A CB 1.015 19.877 19.000 -0.231 0.000 1.121 148 A HN 0.892 nan 8.150 nan 0.000 0.496 149 G N -2.345 106.463 108.800 0.014 0.000 2.334 149 G HA2 0.322 4.282 3.960 -0.000 0.000 0.566 149 G HA3 0.322 4.282 3.960 -0.000 0.000 0.566 149 G C -0.881 174.004 174.900 -0.026 0.000 1.413 149 G CA -0.063 45.050 45.100 0.021 0.000 0.993 149 G HN 1.880 nan 8.290 nan 0.000 0.642 150 C N 3.428 122.710 119.300 -0.029 0.000 3.445 150 C HA 0.687 5.147 4.460 -0.000 0.000 0.213 150 C C -1.501 173.499 174.990 0.016 0.000 1.319 150 C CA -0.952 58.098 59.018 0.054 0.000 1.402 150 C CB -0.966 26.903 27.740 0.214 0.000 1.819 150 C HN 0.791 nan 8.230 nan 0.000 0.491 151 P HA 0.566 nan 4.420 nan 0.000 0.280 151 P C -2.905 174.397 177.300 0.003 0.000 1.272 151 P CA -1.439 61.645 63.100 -0.027 0.000 0.819 151 P CB 0.452 32.164 31.700 0.020 0.000 1.122 152 P HA 0.082 nan 4.420 nan 0.000 0.273 152 P C 0.055 177.518 177.300 0.272 0.000 1.250 152 P CA -0.262 62.886 63.100 0.079 0.000 0.793 152 P CB 0.241 31.918 31.700 -0.039 0.000 1.011 153 N N 1.897 120.745 118.700 0.247 0.000 2.468 153 N HA 0.021 4.761 4.740 -0.000 0.000 0.265 153 N C -1.399 174.213 175.510 0.169 0.000 1.199 153 N CA -1.417 51.706 53.050 0.122 0.000 0.928 153 N CB 0.311 38.651 38.487 -0.245 0.000 1.059 153 N HN 0.228 nan 8.380 nan 0.000 0.467 154 P HA -0.150 nan 4.420 nan 0.000 0.222 154 P C 1.203 178.538 177.300 0.059 0.000 1.147 154 P CA 0.908 64.121 63.100 0.188 0.000 0.790 154 P CB -0.028 31.773 31.700 0.169 0.000 0.780 155 Y N 2.048 122.269 120.300 -0.132 0.000 2.241 155 Y HA -0.223 4.327 4.550 -0.000 0.000 0.286 155 Y C 1.889 177.544 175.900 -0.409 0.000 1.166 155 Y CA 1.754 59.721 58.100 -0.223 0.000 1.203 155 Y CB -0.669 37.635 38.460 -0.260 0.000 0.977 155 Y HN -0.098 nan 8.280 nan 0.000 0.529 156 N N 0.107 118.601 118.700 -0.344 0.000 2.300 156 N HA -0.116 4.624 4.740 -0.000 0.000 0.179 156 N C 1.714 177.061 175.510 -0.272 0.000 1.016 156 N CA 1.110 53.684 53.050 -0.794 0.000 0.876 156 N CB -0.518 37.674 38.487 -0.492 0.000 0.979 156 N HN 0.394 nan 8.380 nan 0.000 0.432 157 L N 0.864 122.048 121.223 -0.064 0.000 2.005 157 L HA -0.027 4.313 4.340 -0.000 0.000 0.207 157 L C 1.955 178.775 176.870 -0.083 0.000 1.072 157 L CA 1.327 56.119 54.840 -0.081 0.000 0.744 157 L CB -0.708 41.148 42.059 -0.339 0.000 0.895 157 L HN -0.124 nan 8.230 nan 0.000 0.433 158 V N 0.260 120.100 119.914 -0.123 0.000 2.343 158 V HA -0.223 3.897 4.120 -0.000 0.000 0.247 158 V C 2.616 178.665 176.094 -0.076 0.000 1.051 158 V CA 1.810 64.052 62.300 -0.098 0.000 1.036 158 V CB -1.688 30.063 31.823 -0.121 0.000 0.654 158 V HN 0.645 nan 8.190 nan 0.000 0.451 159 G N -0.766 107.937 108.800 -0.162 0.000 2.432 159 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.219 159 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.219 159 G C 1.680 176.728 174.900 0.246 0.000 1.135 159 G CA 1.527 46.645 45.100 0.031 0.000 0.767 159 G HN 0.482 nan 8.290 nan 0.000 0.550 160 T N 1.111 115.814 114.554 0.249 0.000 2.770 160 T HA 0.032 4.382 4.350 -0.000 0.000 0.263 160 T C 2.406 177.248 174.700 0.238 0.000 1.039 160 T CA 0.690 62.956 62.100 0.276 0.000 1.142 160 T CB -0.117 68.895 68.868 0.239 0.000 0.868 160 T HN 0.232 nan 8.240 nan 0.000 0.435 161 I N 0.967 121.630 120.570 0.155 0.000 2.163 161 I HA -0.177 3.993 4.170 -0.000 0.000 0.243 161 I C 2.456 178.692 176.117 0.198 0.000 1.085 161 I CA 1.030 62.433 61.300 0.171 0.000 1.347 161 I CB -0.459 37.595 38.000 0.090 0.000 1.044 161 I HN 0.084 nan 8.210 nan 0.000 0.408 162 V N 0.079 120.076 119.914 0.138 0.000 2.343 162 V HA -0.326 3.794 4.120 -0.000 0.000 0.247 162 V C 2.278 178.445 176.094 0.122 0.000 1.051 162 V CA 1.965 64.322 62.300 0.096 0.000 1.036 162 V CB -0.788 31.065 31.823 0.050 0.000 0.654 162 V HN 0.416 nan 8.190 nan 0.000 0.451 163 Y N -0.116 120.229 120.300 0.075 0.000 2.165 163 Y HA -0.332 4.218 4.550 -0.000 0.000 0.286 163 Y C 2.452 178.398 175.900 0.076 0.000 1.155 163 Y CA 2.171 60.310 58.100 0.065 0.000 1.164 163 Y CB -0.470 38.037 38.460 0.078 0.000 0.978 163 Y HN 0.383 nan 8.280 nan 0.000 0.513 164 Y N 0.156 120.583 120.300 0.212 0.000 2.200 164 Y HA -0.210 4.340 4.550 -0.000 0.000 0.290 164 Y C 1.962 177.870 175.900 0.015 0.000 1.137 164 Y CA 1.805 59.982 58.100 0.129 0.000 1.163 164 Y CB -0.610 37.921 38.460 0.118 0.000 0.988 164 Y HN 0.151 nan 8.280 nan 0.000 0.518 165 L N 0.408 121.572 121.223 -0.098 0.000 2.141 165 L HA -0.190 4.149 4.340 -0.000 0.000 0.209 165 L C 2.567 179.298 176.870 -0.231 0.000 1.094 165 L CA 1.883 56.595 54.840 -0.213 0.000 0.763 165 L CB -0.520 41.514 42.059 -0.041 0.000 0.908 165 L HN 0.190 nan 8.230 nan 0.000 0.437 166 K N 0.120 120.400 120.400 -0.200 0.000 2.044 166 K HA -0.088 4.231 4.320 -0.000 0.000 0.204 166 K C 1.607 178.047 176.600 -0.268 0.000 1.049 166 K CA 1.279 57.440 56.287 -0.209 0.000 0.945 166 K CB 0.131 32.511 32.500 -0.201 0.000 0.724 166 K HN 0.276 nan 8.250 nan 0.000 0.440 167 N N 0.381 118.858 118.700 -0.370 0.000 2.299 167 N HA 0.004 4.744 4.740 -0.000 0.000 0.187 167 N C -0.364 174.993 175.510 -0.255 0.000 1.099 167 N CA 0.257 53.094 53.050 -0.354 0.000 0.867 167 N CB 0.714 38.845 38.487 -0.593 0.000 0.974 167 N HN 0.059 nan 8.380 nan 0.000 0.477 168 K N -0.281 119.907 120.400 -0.355 0.000 3.160 168 K HA -0.167 4.153 4.320 -0.000 0.000 0.280 168 K C -0.793 175.729 176.600 -0.130 0.000 1.154 168 K CA 0.734 56.794 56.287 -0.380 0.000 0.822 168 K CB -1.401 30.965 32.500 -0.222 0.000 1.239 168 K HN 0.421 nan 8.250 nan 0.000 0.489 169 A N -1.131 121.709 122.820 0.034 0.000 2.612 169 A HA 0.829 5.149 4.320 -0.000 0.000 0.293 169 A C -0.783 177.084 177.584 0.473 0.000 1.075 169 A CA -0.419 51.777 52.037 0.265 0.000 0.680 169 A CB 1.190 20.287 19.000 0.163 0.000 1.279 169 A HN 0.464 nan 8.150 nan 0.000 0.411 170 A N 1.854 124.877 122.820 0.339 0.000 2.445 170 A HA 0.641 4.961 4.320 -0.000 0.000 0.242 170 A C -1.921 175.767 177.584 0.174 0.000 1.075 170 A CA -0.777 51.399 52.037 0.231 0.000 0.777 170 A CB -0.610 18.441 19.000 0.085 0.000 1.013 170 A HN 0.622 nan 8.150 nan 0.000 0.493 171 P HA 0.130 nan 4.420 nan 0.000 0.277 171 P C -0.261 176.908 177.300 -0.219 0.000 1.271 171 P CA -0.604 62.148 63.100 -0.580 0.000 0.795 171 P CB 0.327 31.383 31.700 -1.074 0.000 1.101 172 E N 0.168 120.252 120.200 -0.194 0.000 2.465 172 E HA 0.084 4.434 4.350 -0.000 0.000 0.260 172 E C -0.811 175.740 176.600 -0.081 0.000 0.980 172 E CA 0.043 56.388 56.400 -0.092 0.000 0.927 172 E CB -0.098 29.558 29.700 -0.074 0.000 0.934 172 E HN 0.261 nan 8.360 nan 0.000 0.459 173 L N 3.927 125.128 121.223 -0.037 0.000 2.342 173 L HA 0.339 4.679 4.340 -0.000 0.000 0.271 173 L C 0.178 177.048 176.870 -0.000 0.000 1.008 173 L CA -1.290 53.541 54.840 -0.016 0.000 0.818 173 L CB 1.470 43.523 42.059 -0.011 0.000 1.296 173 L HN 0.673 nan 8.230 nan 0.000 0.427 174 D N -0.231 120.177 120.400 0.014 0.000 2.440 174 D HA 0.033 4.673 4.640 -0.000 0.000 0.269 174 D C 1.029 177.339 176.300 0.016 0.000 1.249 174 D CA -0.235 53.778 54.000 0.021 0.000 1.055 174 D CB 0.559 41.384 40.800 0.042 0.000 1.104 174 D HN 0.499 nan 8.370 nan 0.000 0.561 175 S N -1.387 114.322 115.700 0.014 0.000 2.555 175 S HA -0.033 4.437 4.470 -0.000 0.000 0.230 175 S C 1.516 176.126 174.600 0.016 0.000 0.978 175 S CA 0.076 58.282 58.200 0.010 0.000 0.934 175 S CB -0.646 62.555 63.200 0.003 0.000 0.766 175 S HN 0.486 nan 8.310 nan 0.000 0.533 176 L N 0.793 122.033 121.223 0.027 0.000 2.700 176 L HA 0.371 4.711 4.340 -0.000 0.000 0.234 176 L C 0.528 177.458 176.870 0.099 0.000 1.156 176 L CA -0.226 54.661 54.840 0.078 0.000 0.946 176 L CB -0.694 41.420 42.059 0.092 0.000 1.216 176 L HN 0.218 nan 8.230 nan 0.000 0.493 177 N N 0.976 119.698 118.700 0.037 0.000 2.782 177 N HA -0.185 4.555 4.740 -0.000 0.000 0.251 177 N C -0.109 175.383 175.510 -0.030 0.000 1.101 177 N CA 0.706 53.761 53.050 0.009 0.000 0.764 177 N CB -0.566 37.929 38.487 0.012 0.000 1.122 177 N HN 0.343 nan 8.380 nan 0.000 0.561 178 R N 0.155 120.622 120.500 -0.056 0.000 2.428 178 R HA 0.440 4.780 4.340 -0.000 0.000 0.294 178 R C -2.423 173.904 176.300 0.045 0.000 1.000 178 R CA -1.708 54.304 56.100 -0.146 0.000 0.960 178 R CB 0.745 30.746 30.300 -0.499 0.000 1.076 178 R HN 0.015 nan 8.270 nan 0.000 0.475 179 P HA -0.042 nan 4.420 nan 0.000 0.267 179 P C 0.678 178.062 177.300 0.139 0.000 1.209 179 P CA 0.231 63.398 63.100 0.111 0.000 0.763 179 P CB 0.767 32.528 31.700 0.101 0.000 0.816 180 T N 0.366 114.920 114.554 -0.001 0.000 3.007 180 T HA -0.189 4.160 4.350 -0.000 0.000 0.270 180 T C 1.424 176.055 174.700 -0.115 0.000 1.107 180 T CA 1.006 63.105 62.100 -0.001 0.000 1.118 180 T CB -0.903 67.947 68.868 -0.029 0.000 0.889 180 T HN 0.421 nan 8.240 nan 0.000 0.506 181 M N -1.181 118.221 119.600 -0.329 0.000 2.460 181 M HA 0.221 4.701 4.480 -0.000 0.000 0.263 181 M C 0.981 176.952 176.300 -0.548 0.000 1.071 181 M CA 1.415 56.402 55.300 -0.520 0.000 1.096 181 M CB -0.678 31.453 32.600 -0.783 0.000 1.408 181 M HN 0.186 nan 8.290 nan 0.000 0.463 182 F N -1.358 118.566 119.950 -0.043 0.000 2.711 182 F HA 0.345 4.872 4.527 -0.000 0.000 0.296 182 F C 0.834 176.345 175.800 -0.481 0.000 1.096 182 F CA -0.402 57.434 58.000 -0.273 0.000 1.280 182 F CB 0.101 38.855 39.000 -0.410 0.000 1.060 182 F HN -0.051 nan 8.300 nan 0.000 0.608 183 F N -0.434 119.596 119.950 0.133 0.000 2.698 183 F HA 0.403 4.930 4.527 -0.000 0.000 0.304 183 F C 1.948 177.768 175.800 0.033 0.000 1.108 183 F CA -0.210 57.843 58.000 0.088 0.000 1.263 183 F CB 0.025 39.087 39.000 0.103 0.000 1.013 183 F HN -0.040 nan 8.300 nan 0.000 0.532 184 G N -0.544 108.315 108.800 0.099 0.000 2.813 184 G HA2 0.058 4.018 3.960 -0.000 0.000 0.209 184 G HA3 0.058 4.018 3.960 -0.000 0.000 0.209 184 G C 0.512 175.430 174.900 0.030 0.000 1.150 184 G CA 0.173 45.306 45.100 0.056 0.000 0.785 184 G HN 0.258 nan 8.290 nan 0.000 0.535 185 Q N 0.339 120.148 119.800 0.014 0.000 2.377 185 Q HA 0.420 4.760 4.340 -0.000 0.000 0.271 185 Q C -0.321 175.684 176.000 0.007 0.000 1.077 185 Q CA -0.704 55.096 55.803 -0.006 0.000 0.820 185 Q CB 1.934 30.644 28.738 -0.045 0.000 1.347 185 Q HN 0.196 nan 8.270 nan 0.000 0.444 186 T N -2.142 112.423 114.554 0.017 0.000 2.900 186 T HA 0.083 4.433 4.350 -0.000 0.000 0.307 186 T C 1.345 176.049 174.700 0.006 0.000 1.065 186 T CA -0.652 61.471 62.100 0.038 0.000 1.105 186 T CB 0.635 69.546 68.868 0.072 0.000 0.979 186 T HN 0.343 nan 8.240 nan 0.000 0.544 187 V N 1.708 121.636 119.914 0.023 0.000 2.282 187 V HA -0.216 3.904 4.120 -0.000 0.000 0.249 187 V C 2.504 178.613 176.094 0.026 0.000 1.057 187 V CA 2.590 64.882 62.300 -0.014 0.000 1.032 187 V CB -1.347 30.522 31.823 0.076 0.000 0.645 187 V HN 1.122 nan 8.190 nan 0.000 0.447 188 H N 1.208 120.270 119.070 -0.014 0.000 2.387 188 H HA -0.204 4.352 4.556 -0.000 0.000 0.299 188 H C 2.296 177.579 175.328 -0.076 0.000 1.099 188 H CA 2.115 58.140 56.048 -0.039 0.000 1.315 188 H CB -0.104 29.594 29.762 -0.108 0.000 1.380 188 H HN 0.725 nan 8.280 nan 0.000 0.513 189 E N -0.194 119.925 120.200 -0.136 0.000 2.347 189 E HA -0.164 4.186 4.350 -0.000 0.000 0.196 189 E C 1.472 177.966 176.600 -0.177 0.000 1.008 189 E CA 0.929 57.205 56.400 -0.205 0.000 0.852 189 E CB -0.061 29.587 29.700 -0.087 0.000 0.783 189 E HN 0.646 nan 8.360 nan 0.000 0.505 190 Q N 0.214 119.921 119.800 -0.155 0.000 2.319 190 Q HA 0.148 4.488 4.340 -0.000 0.000 0.202 190 Q C 0.172 176.091 176.000 -0.135 0.000 0.896 190 Q CA -0.239 55.467 55.803 -0.163 0.000 0.942 190 Q CB 0.768 29.374 28.738 -0.219 0.000 1.083 190 Q HN 0.241 nan 8.270 nan 0.000 0.510 191 C N 1.602 120.853 119.300 -0.081 0.000 2.536 191 C HA 0.253 4.713 4.460 -0.000 0.000 0.396 191 C C -1.213 173.839 174.990 0.104 0.000 1.279 191 C CA -1.848 57.237 59.018 0.111 0.000 2.148 191 C CB 0.618 28.491 27.740 0.221 0.000 2.584 191 C HN 0.298 nan 8.230 nan 0.000 0.579 192 P HA -0.018 nan 4.420 nan 0.000 0.226 192 P C 0.930 178.301 177.300 0.119 0.000 1.153 192 P CA 1.190 64.369 63.100 0.132 0.000 0.777 192 P CB -0.100 31.707 31.700 0.178 0.000 0.794 193 R N -1.101 119.503 120.500 0.173 0.000 2.317 193 R HA 0.145 4.485 4.340 -0.000 0.000 0.208 193 R C 1.780 178.166 176.300 0.144 0.000 0.914 193 R CA -0.201 56.027 56.100 0.213 0.000 1.060 193 R CB -0.627 29.839 30.300 0.277 0.000 1.015 193 R HN 0.145 nan 8.270 nan 0.000 0.498 194 L N 2.212 123.458 121.223 0.039 0.000 2.079 194 L HA -0.089 4.251 4.340 -0.000 0.000 0.210 194 L C -1.063 175.815 176.870 0.014 0.000 1.081 194 L CA 1.960 56.785 54.840 -0.025 0.000 0.752 194 L CB -0.657 41.284 42.059 -0.197 0.000 0.896 194 L HN 0.004 nan 8.230 nan 0.000 0.433 195 P HA -0.153 nan 4.420 nan 0.000 0.216 195 P C 1.252 178.401 177.300 -0.252 0.000 1.150 195 P CA 1.555 64.545 63.100 -0.183 0.000 0.837 195 P CB -0.239 31.288 31.700 -0.289 0.000 0.786 196 H N -2.106 116.870 119.070 -0.157 0.000 2.357 196 H HA -0.067 4.489 4.556 -0.000 0.000 0.301 196 H C 1.975 177.106 175.328 -0.328 0.000 1.082 196 H CA 1.016 56.852 56.048 -0.354 0.000 1.342 196 H CB -1.085 28.424 29.762 -0.423 0.000 1.389 196 H HN 0.139 nan 8.280 nan 0.000 0.511 197 F N 2.446 122.333 119.950 -0.105 0.000 2.065 197 F HA -0.263 4.264 4.527 -0.000 0.000 0.298 197 F C 1.942 177.671 175.800 -0.118 0.000 1.112 197 F CA 1.772 59.741 58.000 -0.050 0.000 1.212 197 F CB -0.072 39.045 39.000 0.195 0.000 0.975 197 F HN -0.012 nan 8.300 nan 0.000 0.476 198 D N 0.348 120.804 120.400 0.094 0.000 2.149 198 D HA -0.153 4.486 4.640 -0.000 0.000 0.198 198 D C 2.127 178.316 176.300 -0.185 0.000 0.990 198 D CA 1.473 55.460 54.000 -0.022 0.000 0.839 198 D CB -0.574 40.240 40.800 0.024 0.000 0.948 198 D HN 0.392 nan 8.370 nan 0.000 0.460 199 A N -0.452 122.218 122.820 -0.249 0.000 2.238 199 A HA 0.382 4.702 4.320 -0.000 0.000 0.208 199 A C 1.738 179.094 177.584 -0.379 0.000 1.177 199 A CA 1.058 52.925 52.037 -0.284 0.000 0.804 199 A CB -0.295 18.523 19.000 -0.304 0.000 0.823 199 A HN 0.253 nan 8.150 nan 0.000 0.482 200 G N -0.440 108.015 108.800 -0.574 0.000 2.160 200 G HA2 -0.244 3.715 3.960 -0.000 0.000 0.251 200 G HA3 -0.244 3.715 3.960 -0.000 0.000 0.251 200 G C -0.197 174.158 174.900 -0.909 0.000 1.008 200 G CA 0.346 45.019 45.100 -0.712 0.000 0.724 200 G HN 0.640 nan 8.290 nan 0.000 0.514 201 E N 0.006 119.615 120.200 -0.985 0.000 1.986 201 E HA 0.499 4.849 4.350 -0.000 0.000 0.264 201 E C -0.509 175.783 176.600 -0.513 0.000 1.023 201 E CA -0.396 55.504 56.400 -0.833 0.000 0.834 201 E CB 0.268 29.085 29.700 -1.471 0.000 1.111 201 E HN 0.291 nan 8.360 nan 0.000 0.417 202 F N 0.999 121.123 119.950 0.291 0.000 2.495 202 F HA 0.449 4.976 4.527 -0.000 0.000 0.327 202 F C 0.568 176.536 175.800 0.280 0.000 1.103 202 F CA -1.338 56.821 58.000 0.265 0.000 0.949 202 F CB 1.292 40.393 39.000 0.168 0.000 1.142 202 F HN 0.256 nan 8.300 nan 0.000 0.457 203 A N 4.471 127.505 122.820 0.356 0.000 2.492 203 A HA 0.367 4.687 4.320 -0.000 0.000 0.254 203 A C -1.688 175.914 177.584 0.030 0.000 1.091 203 A CA -0.950 51.149 52.037 0.104 0.000 0.768 203 A CB -0.151 18.847 19.000 -0.003 0.000 1.028 203 A HN 0.580 nan 8.150 nan 0.000 0.498 204 P HA 0.037 nan 4.420 nan 0.000 0.240 204 P C 0.100 177.323 177.300 -0.128 0.000 1.190 204 P CA 1.014 64.089 63.100 -0.043 0.000 0.781 204 P CB 0.179 31.865 31.700 -0.023 0.000 0.931 205 S N -2.500 113.086 115.700 -0.190 0.000 2.587 205 S HA 0.354 4.823 4.470 -0.000 0.000 0.269 205 S C 0.120 174.550 174.600 -0.283 0.000 1.154 205 S CA -0.639 57.413 58.200 -0.246 0.000 0.824 205 S CB -0.179 62.958 63.200 -0.105 0.000 1.118 205 S HN -0.233 nan 8.310 nan 0.000 0.462 206 F N 1.962 121.888 119.950 -0.040 0.000 2.325 206 F HA 0.069 4.596 4.527 -0.000 0.000 0.299 206 F C 2.661 178.437 175.800 -0.040 0.000 1.090 206 F CA 1.375 59.353 58.000 -0.038 0.000 1.392 206 F CB -0.086 38.887 39.000 -0.045 0.000 1.053 206 F HN 0.832 nan 8.300 nan 0.000 0.521 207 E N 0.979 121.239 120.200 0.101 0.000 2.427 207 E HA -0.053 4.296 4.350 -0.000 0.000 0.196 207 E C 0.743 177.334 176.600 -0.016 0.000 1.028 207 E CA 0.583 57.006 56.400 0.038 0.000 0.864 207 E CB -0.840 28.873 29.700 0.021 0.000 0.813 207 E HN 0.343 nan 8.360 nan 0.000 0.514 208 S N 1.034 116.702 115.700 -0.052 0.000 2.579 208 S HA 0.047 4.517 4.470 -0.000 0.000 0.275 208 S C 0.935 175.455 174.600 -0.132 0.000 1.345 208 S CA -0.534 57.605 58.200 -0.102 0.000 1.031 208 S CB 1.299 64.417 63.200 -0.136 0.000 0.892 208 S HN -0.011 nan 8.310 nan 0.000 0.529 209 E N 1.800 121.897 120.200 -0.172 0.000 2.153 209 E HA -0.128 4.222 4.350 -0.000 0.000 0.194 209 E C 1.752 178.143 176.600 -0.348 0.000 0.988 209 E CA 1.307 57.582 56.400 -0.209 0.000 0.811 209 E CB -0.447 29.134 29.700 -0.197 0.000 0.746 209 E HN 0.826 nan 8.360 nan 0.000 0.466 210 E N 1.226 121.134 120.200 -0.486 0.000 2.077 210 E HA -0.117 4.233 4.350 -0.000 0.000 0.193 210 E C 1.999 178.365 176.600 -0.390 0.000 0.989 210 E CA 1.358 57.278 56.400 -0.800 0.000 0.800 210 E CB -0.348 28.912 29.700 -0.732 0.000 0.746 210 E HN 0.280 nan 8.360 nan 0.000 0.452 211 A N 1.019 123.727 122.820 -0.186 0.000 1.902 211 A HA -0.217 4.103 4.320 -0.000 0.000 0.217 211 A C 2.152 179.715 177.584 -0.035 0.000 1.181 211 A CA 1.750 53.756 52.037 -0.053 0.000 0.623 211 A CB -0.513 18.480 19.000 -0.011 0.000 0.818 211 A HN 0.146 nan 8.150 nan 0.000 0.443 212 R N 0.061 120.519 120.500 -0.070 0.000 2.103 212 R HA -0.155 4.185 4.340 -0.000 0.000 0.242 212 R C 1.629 177.910 176.300 -0.031 0.000 1.142 212 R CA 1.955 58.030 56.100 -0.042 0.000 0.960 212 R CB -0.238 30.027 30.300 -0.058 0.000 0.858 212 R HN 0.471 nan 8.270 nan 0.000 0.439 213 K N -0.983 119.364 120.400 -0.089 0.000 2.525 213 K HA 0.048 4.368 4.320 -0.000 0.000 0.192 213 K C 0.648 177.321 176.600 0.121 0.000 1.029 213 K CA 0.576 56.856 56.287 -0.012 0.000 1.029 213 K CB 0.396 32.825 32.500 -0.117 0.000 0.814 213 K HN 0.545 nan 8.250 nan 0.000 0.503 214 G N 0.889 109.747 108.800 0.096 0.000 2.137 214 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.237 214 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.237 214 G C -0.383 174.608 174.900 0.152 0.000 1.002 214 G CA -0.412 44.777 45.100 0.148 0.000 0.702 214 G HN 0.127 nan 8.290 nan 0.000 0.515 215 W N -0.521 120.590 121.300 -0.316 0.000 2.079 215 W HA 0.547 5.207 4.660 -0.000 0.000 0.354 215 W C 1.557 178.038 176.519 -0.063 0.000 1.302 215 W CA -0.904 56.181 57.345 -0.433 0.000 1.281 215 W CB -0.180 29.070 29.460 -0.350 0.000 1.165 215 W HN 0.468 nan 8.180 nan 0.000 0.603 216 C N 3.394 122.834 119.300 0.233 0.000 2.657 216 C HA 0.111 4.571 4.460 -0.000 0.000 0.420 216 C C 1.439 176.678 174.990 0.415 0.000 1.323 216 C CA -0.272 58.971 59.018 0.376 0.000 1.894 216 C CB -0.951 27.084 27.740 0.491 0.000 2.681 216 C HN 0.580 nan 8.230 nan 0.000 0.613 217 L N 5.101 126.530 121.223 0.343 0.000 2.653 217 L HA 0.096 4.435 4.340 -0.000 0.000 0.231 217 L C 1.450 178.451 176.870 0.217 0.000 1.153 217 L CA 0.092 55.060 54.840 0.213 0.000 0.933 217 L CB -0.759 41.389 42.059 0.147 0.000 1.175 217 L HN 0.910 nan 8.230 nan 0.000 0.473 218 Y N 1.570 122.016 120.300 0.243 0.000 2.165 218 Y HA -0.321 4.229 4.550 -0.000 0.000 0.286 218 Y C 2.527 178.384 175.900 -0.071 0.000 1.155 218 Y CA 2.140 60.307 58.100 0.112 0.000 1.164 218 Y CB 0.210 38.790 38.460 0.200 0.000 0.978 218 Y HN 0.285 nan 8.280 nan 0.000 0.513 219 E N 0.021 120.176 120.200 -0.075 0.000 2.268 219 E HA -0.149 4.201 4.350 -0.000 0.000 0.195 219 E C 1.360 177.872 176.600 -0.146 0.000 0.995 219 E CA 0.898 57.191 56.400 -0.179 0.000 0.836 219 E CB -0.232 29.392 29.700 -0.127 0.000 0.763 219 E HN 0.591 nan 8.360 nan 0.000 0.491 220 L N -0.613 120.539 121.223 -0.119 0.000 2.629 220 L HA 0.284 4.624 4.340 -0.000 0.000 0.230 220 L C 1.201 178.078 176.870 0.012 0.000 1.151 220 L CA 0.418 55.199 54.840 -0.099 0.000 0.924 220 L CB 0.481 42.328 42.059 -0.354 0.000 1.137 220 L HN 0.394 nan 8.230 nan 0.000 0.457 221 G N -1.123 107.604 108.800 -0.122 0.000 2.192 221 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.193 221 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.193 221 G C 0.328 175.142 174.900 -0.144 0.000 0.999 221 G CA -0.175 44.847 45.100 -0.131 0.000 0.659 221 G HN 0.268 nan 8.290 nan 0.000 0.503 222 C N 2.300 121.538 119.300 -0.102 0.000 2.590 222 C HA 0.480 4.940 4.460 -0.000 0.000 0.411 222 C C 1.613 176.606 174.990 0.006 0.000 1.420 222 C CA 0.405 59.428 59.018 0.009 0.000 1.643 222 C CB 0.114 27.932 27.740 0.131 0.000 2.528 222 C HN 0.348 nan 8.230 nan 0.000 0.606 223 K N 4.259 124.683 120.400 0.040 0.000 2.387 223 K HA 0.132 4.452 4.320 -0.000 0.000 0.198 223 K C 1.904 178.549 176.600 0.074 0.000 1.022 223 K CA 0.716 57.032 56.287 0.047 0.000 1.128 223 K CB -0.432 32.094 32.500 0.044 0.000 0.853 223 K HN 0.987 nan 8.250 nan 0.000 0.523 224 G N 2.984 111.858 108.800 0.124 0.000 2.505 224 G HA2 -0.232 3.727 3.960 -0.000 0.000 0.220 224 G HA3 -0.232 3.727 3.960 -0.000 0.000 0.220 224 G C -1.056 173.901 174.900 0.095 0.000 1.145 224 G CA 0.614 45.812 45.100 0.163 0.000 0.761 224 G HN 0.284 nan 8.290 nan 0.000 0.571 225 P HA 0.004 nan 4.420 nan 0.000 0.225 225 P C 1.373 178.654 177.300 -0.032 0.000 1.148 225 P CA 1.441 64.419 63.100 -0.204 0.000 0.779 225 P CB 0.006 31.481 31.700 -0.375 0.000 0.780 226 V N -6.741 113.184 119.914 0.018 0.000 3.159 226 V HA 0.334 4.454 4.120 -0.000 0.000 0.333 226 V C 0.048 176.162 176.094 0.032 0.000 1.424 226 V CA -0.150 62.165 62.300 0.026 0.000 1.125 226 V CB -0.362 31.479 31.823 0.030 0.000 1.075 226 V HN -0.185 nan 8.190 nan 0.000 0.482 227 T N 3.999 118.580 114.554 0.044 0.000 2.807 227 T HA 0.687 5.037 4.350 -0.000 0.000 0.279 227 T C -0.389 174.356 174.700 0.075 0.000 0.993 227 T CA -0.257 61.872 62.100 0.048 0.000 0.970 227 T CB 1.706 70.594 68.868 0.033 0.000 0.950 227 T HN 0.138 nan 8.240 nan 0.000 0.441 228 M N 3.821 123.490 119.600 0.114 0.000 2.088 228 M HA 0.500 4.980 4.480 -0.000 0.000 0.346 228 M C 0.023 176.472 176.300 0.248 0.000 1.111 228 M CA -0.364 55.035 55.300 0.165 0.000 1.017 228 M CB 0.066 32.796 32.600 0.216 0.000 1.568 228 M HN 0.723 nan 8.290 nan 0.000 0.445 229 N N 1.494 120.243 118.700 0.082 0.000 3.348 229 N HA 0.237 4.977 4.740 -0.000 0.000 0.233 229 N C -0.795 174.593 175.510 -0.203 0.000 1.440 229 N CA -0.513 52.498 53.050 -0.065 0.000 0.887 229 N CB 1.744 40.254 38.487 0.038 0.000 1.410 229 N HN 0.778 nan 8.380 nan 0.000 0.502 230 N N -0.159 118.349 118.700 -0.319 0.000 2.321 230 N HA 0.170 4.909 4.740 -0.000 0.000 0.242 230 N C 0.431 175.684 175.510 -0.428 0.000 1.141 230 N CA -0.416 52.432 53.050 -0.336 0.000 0.864 230 N CB 0.061 38.361 38.487 -0.311 0.000 1.100 230 N HN 0.322 nan 8.380 nan 0.000 0.510 231 C N 1.083 120.149 119.300 -0.391 0.000 2.398 231 C HA -0.050 4.410 4.460 -0.000 0.000 0.276 231 C C -0.199 174.284 174.990 -0.845 0.000 1.222 231 C CA 0.713 59.462 59.018 -0.448 0.000 1.746 231 C CB -1.412 26.322 27.740 -0.010 0.000 2.039 231 C HN 0.457 nan 8.230 nan 0.000 0.470 232 P HA -0.082 nan 4.420 nan 0.000 0.223 232 P C 1.504 178.398 177.300 -0.676 0.000 1.151 232 P CA 1.325 63.567 63.100 -1.430 0.000 0.787 232 P CB -0.153 30.863 31.700 -1.140 0.000 0.788 233 K N -0.097 119.991 120.400 -0.520 0.000 2.029 233 K HA -0.022 4.298 4.320 -0.000 0.000 0.205 233 K C 1.710 178.081 176.600 -0.383 0.000 1.042 233 K CA 1.138 57.205 56.287 -0.367 0.000 0.949 233 K CB -0.213 32.098 32.500 -0.315 0.000 0.740 233 K HN -0.094 nan 8.250 nan 0.000 0.442 234 I N 1.467 121.743 120.570 -0.490 0.000 2.584 234 I HA -0.023 4.147 4.170 -0.000 0.000 0.255 234 I C 0.436 176.271 176.117 -0.471 0.000 1.145 234 I CA 0.745 61.709 61.300 -0.561 0.000 1.462 234 I CB -0.896 36.632 38.000 -0.787 0.000 1.102 234 I HN 0.304 nan 8.210 nan 0.000 0.433 235 K N -0.493 119.612 120.400 -0.492 0.000 1.016 235 K HA -0.226 4.094 4.320 -0.000 0.000 0.786 235 K C -0.886 175.414 176.600 -0.500 0.000 1.947 235 K CA 0.710 56.805 56.287 -0.320 0.000 1.330 235 K CB -0.859 31.589 32.500 -0.087 0.000 2.468 235 K HN -0.039 nan 8.250 nan 0.000 0.366 236 F N 0.523 120.467 119.950 -0.010 0.000 2.508 236 F HA 0.290 4.817 4.527 -0.000 0.000 0.325 236 F C 0.685 176.462 175.800 -0.037 0.000 1.090 236 F CA -0.360 57.631 58.000 -0.016 0.000 0.945 236 F CB 1.674 40.690 39.000 0.026 0.000 1.156 236 F HN 0.672 nan 8.300 nan 0.000 0.463 237 N N 1.079 119.842 118.700 0.104 0.000 2.693 237 N HA -0.284 4.456 4.740 -0.000 0.000 0.249 237 N C -0.210 175.233 175.510 -0.112 0.000 1.119 237 N CA 0.848 53.906 53.050 0.014 0.000 0.717 237 N CB -1.209 37.317 38.487 0.066 0.000 1.071 237 N HN 0.638 nan 8.380 nan 0.000 0.555 238 Q N -3.909 115.770 119.800 -0.201 0.000 2.481 238 Q HA -0.236 4.104 4.340 -0.000 0.000 0.258 238 Q C 0.881 176.793 176.000 -0.146 0.000 0.961 238 Q CA 1.929 57.554 55.803 -0.297 0.000 1.121 238 Q CB -2.207 26.183 28.738 -0.579 0.000 1.503 238 Q HN 0.686 nan 8.270 nan 0.000 0.544 239 T N -3.358 111.168 114.554 -0.046 0.000 3.123 239 T HA 0.248 4.598 4.350 -0.000 0.000 0.259 239 T C -0.377 174.368 174.700 0.075 0.000 0.871 239 T CA 0.599 62.702 62.100 0.005 0.000 0.857 239 T CB 0.291 69.160 68.868 0.001 0.000 1.267 239 T HN 0.235 nan 8.240 nan 0.000 0.556 240 N N 0.121 118.908 118.700 0.144 0.000 3.020 240 N HA 0.565 5.305 4.740 -0.000 0.000 0.248 240 N C -2.133 173.624 175.510 0.411 0.000 1.480 240 N CA -0.463 52.714 53.050 0.213 0.000 0.874 240 N CB 1.742 40.296 38.487 0.110 0.000 1.433 240 N HN 0.344 nan 8.380 nan 0.000 0.530 241 W N -0.296 121.076 121.300 0.120 0.000 3.074 241 W HA 0.468 5.128 4.660 -0.000 0.000 0.332 241 W C -2.558 174.015 176.519 0.090 0.000 1.253 241 W CA -1.086 56.369 57.345 0.183 0.000 1.180 241 W CB -0.426 29.167 29.460 0.222 0.000 1.445 241 W HN 0.324 nan 8.180 nan 0.000 0.573 242 P HA -0.228 nan 4.420 nan 0.000 0.215 242 P C 1.834 178.826 177.300 -0.514 0.000 1.163 242 P CA 2.520 65.484 63.100 -0.227 0.000 0.894 242 P CB 0.227 31.886 31.700 -0.067 0.000 0.791 243 V N -0.078 119.156 119.914 -1.134 0.000 2.515 243 V HA -0.202 3.918 4.120 -0.000 0.000 0.250 243 V C 1.730 177.411 176.094 -0.690 0.000 1.058 243 V CA 1.994 63.783 62.300 -0.851 0.000 1.064 243 V CB -1.192 30.059 31.823 -0.954 0.000 0.675 243 V HN 0.088 nan 8.190 nan 0.000 0.461 244 D N 0.321 120.102 120.400 -1.031 0.000 2.312 244 D HA -0.006 4.634 4.640 -0.000 0.000 0.211 244 D C 1.867 178.038 176.300 -0.214 0.000 0.964 244 D CA 1.167 54.917 54.000 -0.418 0.000 0.877 244 D CB -0.004 40.635 40.800 -0.268 0.000 0.924 244 D HN 0.463 nan 8.370 nan 0.000 0.515 245 A N -0.606 122.081 122.820 -0.223 0.000 2.251 245 A HA 0.457 4.777 4.320 -0.000 0.000 0.209 245 A C 1.692 179.251 177.584 -0.042 0.000 1.187 245 A CA 0.781 52.758 52.037 -0.100 0.000 0.823 245 A CB -0.126 18.820 19.000 -0.090 0.000 0.846 245 A HN 0.190 nan 8.150 nan 0.000 0.486 246 G N -1.218 107.553 108.800 -0.048 0.000 2.143 246 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.249 246 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.249 246 G C 0.032 175.021 174.900 0.148 0.000 0.981 246 G CA 0.373 45.504 45.100 0.052 0.000 0.665 246 G HN 0.830 nan 8.290 nan 0.000 0.528 247 H N 1.223 120.287 119.070 -0.009 0.000 2.492 247 H HA 0.503 5.059 4.556 -0.000 0.000 0.345 247 H C -2.375 172.974 175.328 0.034 0.000 1.136 247 H CA -1.487 54.591 56.048 0.050 0.000 1.202 247 H CB 2.607 32.322 29.762 -0.077 0.000 1.524 247 H HN 0.119 nan 8.280 nan 0.000 0.506 248 P HA -0.073 nan 4.420 nan 0.000 0.268 248 P C 0.203 177.586 177.300 0.139 0.000 1.208 248 P CA -0.150 62.987 63.100 0.061 0.000 0.777 248 P CB 0.663 32.353 31.700 -0.016 0.000 0.875 249 C N 4.291 123.646 119.300 0.093 0.000 2.642 249 C HA 0.121 4.580 4.460 -0.000 0.000 0.420 249 C C 2.055 177.035 174.990 -0.017 0.000 1.349 249 C CA -0.196 58.864 59.018 0.069 0.000 1.821 249 C CB -1.997 25.830 27.740 0.145 0.000 2.637 249 C HN 0.616 nan 8.230 nan 0.000 0.605 250 I N 3.438 123.924 120.570 -0.139 0.000 3.928 250 I HA 0.383 4.553 4.170 -0.000 0.000 0.335 250 I C 1.235 177.264 176.117 -0.147 0.000 1.325 250 I CA 0.533 61.700 61.300 -0.221 0.000 1.107 250 I CB -0.528 37.039 38.000 -0.721 0.000 1.014 250 I HN 0.931 nan 8.210 nan 0.000 0.400 251 G N 2.282 110.955 108.800 -0.213 0.000 2.165 251 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.226 251 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.226 251 G C 0.706 175.190 174.900 -0.694 0.000 1.035 251 G CA 0.168 45.124 45.100 -0.239 0.000 0.744 251 G HN 0.789 nan 8.290 nan 0.000 0.501 252 C N -0.227 118.525 119.300 -0.912 0.000 2.522 252 C HA 0.486 4.946 4.460 -0.000 0.000 0.271 252 C C 2.536 177.029 174.990 -0.828 0.000 1.425 252 C CA 1.121 59.128 59.018 -1.685 0.000 1.751 252 C CB -0.958 26.195 27.740 -0.979 0.000 1.775 252 C HN 1.172 nan 8.230 nan 0.000 0.557 253 S N -0.585 114.923 115.700 -0.320 0.000 2.577 253 S HA 0.224 4.693 4.470 -0.000 0.000 0.219 253 S C 0.036 174.719 174.600 0.138 0.000 0.962 253 S CA -0.048 58.159 58.200 0.011 0.000 0.921 253 S CB -0.289 63.035 63.200 0.207 0.000 0.789 253 S HN 0.680 nan 8.310 nan 0.000 0.497 254 E N 2.966 123.181 120.200 0.025 0.000 2.214 254 E HA 0.427 4.777 4.350 -0.000 0.000 0.274 254 E C -2.845 173.828 176.600 0.123 0.000 0.977 254 E CA -2.821 53.617 56.400 0.064 0.000 0.827 254 E CB 0.828 30.532 29.700 0.006 0.000 1.130 254 E HN 0.144 nan 8.360 nan 0.000 0.394 255 P HA -0.019 nan 4.420 nan 0.000 0.268 255 P C -0.348 176.948 177.300 -0.007 0.000 1.205 255 P CA 0.212 63.069 63.100 -0.405 0.000 0.771 255 P CB 0.365 31.525 31.700 -0.899 0.000 0.858 256 D N 0.615 121.090 120.400 0.126 0.000 2.911 256 D HA -0.230 4.410 4.640 -0.000 0.000 0.227 256 D C 0.792 177.150 176.300 0.097 0.000 1.164 256 D CA 0.851 54.913 54.000 0.104 0.000 0.782 256 D CB -1.820 39.000 40.800 0.033 0.000 1.094 256 D HN 0.564 nan 8.370 nan 0.000 0.425 257 F N -1.983 117.962 119.950 -0.008 0.000 2.293 257 F HA 0.003 4.530 4.527 -0.000 0.000 0.300 257 F C 2.119 177.865 175.800 -0.090 0.000 1.086 257 F CA 0.292 58.233 58.000 -0.098 0.000 1.375 257 F CB -0.883 38.008 39.000 -0.182 0.000 1.045 257 F HN 0.013 nan 8.300 nan 0.000 0.516 258 W N 1.497 122.457 121.300 -0.566 0.000 2.364 258 W HA -0.130 4.530 4.660 -0.000 0.000 0.281 258 W C 1.750 178.113 176.519 -0.260 0.000 1.219 258 W CA 1.240 58.327 57.345 -0.430 0.000 1.220 258 W CB -0.265 28.942 29.460 -0.423 0.000 1.127 258 W HN 0.104 nan 8.180 nan 0.000 0.556 259 D N -1.400 119.009 120.400 0.016 0.000 2.431 259 D HA 0.097 4.737 4.640 -0.000 0.000 0.227 259 D C 2.120 178.394 176.300 -0.043 0.000 1.030 259 D CA 0.922 54.908 54.000 -0.023 0.000 0.897 259 D CB -0.271 40.529 40.800 0.001 0.000 1.058 259 D HN 0.082 nan 8.370 nan 0.000 0.500 260 A N 0.821 123.635 122.820 -0.010 0.000 1.968 260 A HA -0.038 4.282 4.320 -0.000 0.000 0.217 260 A C 1.878 179.455 177.584 -0.012 0.000 1.169 260 A CA 0.975 53.010 52.037 -0.003 0.000 0.638 260 A CB -0.104 18.911 19.000 0.024 0.000 0.812 260 A HN 0.051 nan 8.150 nan 0.000 0.446 261 M N 0.744 120.344 119.600 -0.000 0.000 2.428 261 M HA 0.090 4.570 4.480 -0.000 0.000 0.239 261 M C 0.459 176.659 176.300 -0.166 0.000 1.121 261 M CA 0.485 55.799 55.300 0.024 0.000 1.019 261 M CB -0.941 31.808 32.600 0.250 0.000 1.485 261 M HN 0.445 nan 8.290 nan 0.000 0.484 262 T N -0.271 114.080 114.554 -0.338 0.000 2.922 262 T HA 0.576 4.926 4.350 -0.000 0.000 0.285 262 T C -2.519 172.044 174.700 -0.228 0.000 1.005 262 T CA -1.599 60.193 62.100 -0.513 0.000 1.061 262 T CB 0.770 69.281 68.868 -0.595 0.000 1.007 262 T HN -0.011 nan 8.240 nan 0.000 0.502 263 P HA 0.211 nan 4.420 nan 0.000 0.268 263 P C 0.045 177.278 177.300 -0.111 0.000 1.204 263 P CA -0.460 62.556 63.100 -0.140 0.000 0.768 263 P CB 0.161 31.858 31.700 -0.005 0.000 0.842 264 F N 0.395 120.333 119.950 -0.021 0.000 2.365 264 F HA -0.064 4.462 4.527 -0.000 0.000 0.300 264 F C 1.275 176.885 175.800 -0.317 0.000 1.090 264 F CA 1.168 59.050 58.000 -0.196 0.000 1.408 264 F CB -0.728 38.089 39.000 -0.305 0.000 1.060 264 F HN 0.403 nan 8.300 nan 0.000 0.534 265 Y N -0.434 119.981 120.300 0.192 0.000 2.625 265 Y HA 0.280 4.830 4.550 -0.000 0.000 0.285 265 Y C 0.290 176.197 175.900 0.012 0.000 1.168 265 Y CA -0.356 57.812 58.100 0.114 0.000 1.250 265 Y CB -0.429 38.120 38.460 0.148 0.000 1.130 265 Y HN -0.013 nan 8.280 nan 0.000 0.526 266 Q N 0.097 119.931 119.800 0.058 0.000 2.377 266 Q HA 0.428 4.768 4.340 -0.000 0.000 0.271 266 Q C -0.928 174.994 176.000 -0.130 0.000 1.077 266 Q CA -0.692 55.094 55.803 -0.030 0.000 0.820 266 Q CB 2.401 31.128 28.738 -0.018 0.000 1.347 266 Q HN 0.311 nan 8.270 nan 0.000 0.444 267 N N 0.000 118.570 118.700 -0.217 0.000 1.763 267 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 267 N CA 0.000 52.882 53.050 -0.280 0.000 0.885 267 N CB 0.000 38.012 38.487 -0.792 0.000 1.341 267 N HN 0.000 nan 8.380 nan 0.000 0.667