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 2r8z_1_L DATA FIRST_RESID 8 DATA SEQUENCE LATCYGPVSA DVMAKAENIR LLILDVDGVL SDGLIYMGNN GEELKAFNVR DATA SEQUENCE DGYGIRCALT SDIEVAIITG RKAKLVEDRC ATLGITHLYQ GQSNKLIAFS DATA SEQUENCE DLLEKLAIAP ENVAYVGDDL IDWPVMEKVG LSVAVADAHP LLIPRADYVT DATA SEQUENCE RIAGGRGAVR EVCDLLLLAQ GKLDEAKGQS I 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 8 L HA 0.000 nan 4.340 nan 0.000 0.249 8 L C 0.000 176.886 176.870 0.027 0.000 1.165 8 L CA 0.000 54.852 54.840 0.020 0.000 0.813 8 L CB 0.000 42.066 42.059 0.012 0.000 0.961 9 A N 1.976 124.811 122.820 0.025 0.000 2.276 9 A HA 0.902 5.222 4.320 -0.000 0.000 0.300 9 A C 0.609 178.214 177.584 0.035 0.000 1.235 9 A CA 0.204 52.260 52.037 0.031 0.000 0.867 9 A CB 0.434 19.448 19.000 0.022 0.000 1.137 9 A HN 2.438 nan 8.150 nan 0.000 0.527 10 T N -1.485 113.103 114.554 0.057 0.000 2.938 10 T HA 0.338 4.688 4.350 -0.000 0.000 0.285 10 T C 1.116 175.842 174.700 0.044 0.000 1.028 10 T CA -0.006 62.139 62.100 0.075 0.000 1.005 10 T CB 0.723 69.679 68.868 0.147 0.000 1.157 10 T HN 1.264 nan 8.240 nan 0.000 0.550 11 C N -0.640 118.646 119.300 -0.024 0.000 2.522 11 C HA 0.275 4.735 4.460 -0.000 0.000 0.271 11 C C 1.461 176.276 174.990 -0.292 0.000 1.425 11 C CA -0.421 58.484 59.018 -0.188 0.000 1.751 11 C CB -2.375 25.186 27.740 -0.297 0.000 1.775 11 C HN 0.804 nan 8.230 nan 0.000 0.557 12 Y N 1.870 122.204 120.300 0.056 0.000 2.458 12 Y HA 0.488 5.038 4.550 -0.000 0.000 0.256 12 Y C 1.531 177.475 175.900 0.074 0.000 1.159 12 Y CA 0.657 58.800 58.100 0.071 0.000 1.261 12 Y CB -0.056 38.468 38.460 0.107 0.000 1.119 12 Y HN 0.607 nan 8.280 nan 0.000 0.524 13 G N 0.033 108.938 108.800 0.174 0.000 2.381 13 G HA2 -0.046 3.914 3.960 -0.000 0.000 0.672 13 G HA3 -0.046 3.914 3.960 -0.000 0.000 0.672 13 G C -3.206 171.773 174.900 0.131 0.000 1.324 13 G CA -1.618 43.560 45.100 0.131 0.000 0.975 13 G HN -0.196 nan 8.290 nan 0.000 0.593 14 P HA 0.435 nan 4.420 nan 0.000 0.268 14 P C 0.287 177.655 177.300 0.113 0.000 1.205 14 P CA -0.100 63.051 63.100 0.085 0.000 0.771 14 P CB 1.191 32.929 31.700 0.064 0.000 0.858 15 V N -0.264 119.702 119.914 0.086 0.000 2.960 15 V HA 0.721 4.840 4.120 -0.000 0.000 0.315 15 V C 0.085 176.214 176.094 0.057 0.000 1.087 15 V CA -1.097 61.256 62.300 0.087 0.000 0.982 15 V CB 1.585 33.406 31.823 -0.002 0.000 1.039 15 V HN 0.595 nan 8.190 nan 0.000 0.437 16 S N 2.232 117.971 115.700 0.067 0.000 2.579 16 S HA 0.511 4.981 4.470 -0.000 0.000 0.275 16 S C 1.362 175.978 174.600 0.026 0.000 1.345 16 S CA 0.117 58.346 58.200 0.048 0.000 1.031 16 S CB 1.204 64.439 63.200 0.059 0.000 0.892 16 S HN 1.956 nan 8.310 nan 0.000 0.529 17 A N 1.276 124.109 122.820 0.023 0.000 1.972 17 A HA -0.084 4.236 4.320 -0.000 0.000 0.219 17 A C 1.803 179.394 177.584 0.013 0.000 1.169 17 A CA 1.865 53.911 52.037 0.015 0.000 0.635 17 A CB -1.173 17.837 19.000 0.015 0.000 0.810 17 A HN 0.985 nan 8.150 nan 0.000 0.446 18 D N -0.586 119.827 120.400 0.021 0.000 2.117 18 D HA -0.100 4.540 4.640 -0.000 0.000 0.198 18 D C 1.783 178.095 176.300 0.020 0.000 0.982 18 D CA 1.421 55.435 54.000 0.023 0.000 0.828 18 D CB -0.082 40.738 40.800 0.033 0.000 0.967 18 D HN 0.132 nan 8.370 nan 0.000 0.464 19 V N 0.326 120.252 119.914 0.019 0.000 2.343 19 V HA -0.220 3.900 4.120 -0.000 0.000 0.247 19 V C 2.463 178.532 176.094 -0.042 0.000 1.051 19 V CA 1.765 64.062 62.300 -0.004 0.000 1.036 19 V CB -0.498 31.319 31.823 -0.010 0.000 0.654 19 V HN 0.274 nan 8.190 nan 0.000 0.451 20 M N 0.358 119.935 119.600 -0.038 0.000 2.213 20 M HA -0.054 4.426 4.480 -0.000 0.000 0.263 20 M C 1.963 178.251 176.300 -0.020 0.000 1.062 20 M CA 1.985 57.262 55.300 -0.039 0.000 1.105 20 M CB -0.587 31.998 32.600 -0.025 0.000 1.385 20 M HN 0.282 nan 8.290 nan 0.000 0.417 21 A N -0.426 122.389 122.820 -0.008 0.000 1.897 21 A HA -0.151 4.169 4.320 -0.000 0.000 0.215 21 A C 2.154 179.739 177.584 0.001 0.000 1.181 21 A CA 1.714 53.751 52.037 -0.001 0.000 0.620 21 A CB -0.523 18.480 19.000 0.006 0.000 0.821 21 A HN 0.525 nan 8.150 nan 0.000 0.443 22 K N -0.182 120.220 120.400 0.003 0.000 2.026 22 K HA -0.060 4.260 4.320 -0.000 0.000 0.208 22 K C 2.227 178.828 176.600 0.002 0.000 1.048 22 K CA 1.194 57.486 56.287 0.009 0.000 0.929 22 K CB -0.326 32.186 32.500 0.020 0.000 0.713 22 K HN 0.422 nan 8.250 nan 0.000 0.439 23 A N 1.400 124.211 122.820 -0.016 0.000 2.019 23 A HA -0.193 4.127 4.320 -0.000 0.000 0.219 23 A C 2.052 179.627 177.584 -0.015 0.000 1.164 23 A CA 1.330 53.352 52.037 -0.025 0.000 0.644 23 A CB -0.302 18.661 19.000 -0.062 0.000 0.805 23 A HN 0.242 nan 8.150 nan 0.000 0.449 24 E N 0.650 120.844 120.200 -0.011 0.000 2.150 24 E HA -0.133 4.217 4.350 -0.000 0.000 0.193 24 E C 0.954 177.554 176.600 -0.001 0.000 0.985 24 E CA 0.846 57.243 56.400 -0.005 0.000 0.814 24 E CB -0.263 29.434 29.700 -0.004 0.000 0.752 24 E HN 0.664 nan 8.360 nan 0.000 0.466 25 N N 0.539 119.241 118.700 0.002 0.000 2.398 25 N HA 0.003 4.743 4.740 -0.000 0.000 0.188 25 N C 0.096 175.611 175.510 0.008 0.000 1.122 25 N CA 0.057 53.110 53.050 0.005 0.000 0.866 25 N CB 0.640 39.132 38.487 0.008 0.000 0.970 25 N HN 0.106 nan 8.380 nan 0.000 0.462 26 I N 1.499 122.074 120.570 0.008 0.000 2.396 26 I HA 0.087 4.257 4.170 -0.000 0.000 0.289 26 I C 1.411 177.533 176.117 0.008 0.000 1.056 26 I CA 0.288 61.595 61.300 0.013 0.000 1.365 26 I CB 1.092 39.101 38.000 0.014 0.000 1.407 26 I HN -0.051 nan 8.210 nan 0.000 0.509 27 R N 4.095 124.600 120.500 0.009 0.000 2.369 27 R HA 0.278 4.618 4.340 -0.000 0.000 0.210 27 R C -0.355 175.946 176.300 0.003 0.000 0.881 27 R CA -0.154 55.948 56.100 0.003 0.000 1.031 27 R CB 0.660 30.958 30.300 -0.003 0.000 1.184 27 R HN 0.394 nan 8.270 nan 0.000 0.581 28 L N 1.410 122.639 121.223 0.011 0.000 2.381 28 L HA 0.475 4.815 4.340 -0.000 0.000 0.274 28 L C -1.482 175.407 176.870 0.032 0.000 0.988 28 L CA -0.991 53.858 54.840 0.013 0.000 0.824 28 L CB 1.793 43.855 42.059 0.005 0.000 1.263 28 L HN -0.140 nan 8.230 nan 0.000 0.410 29 L N 6.625 127.861 121.223 0.020 0.000 2.295 29 L HA 0.614 4.954 4.340 -0.000 0.000 0.281 29 L C -0.982 175.882 176.870 -0.012 0.000 1.018 29 L CA -0.043 54.803 54.840 0.010 0.000 0.841 29 L CB 0.813 42.872 42.059 -0.000 0.000 1.218 29 L HN 0.551 nan 8.230 nan 0.000 0.424 30 I N 5.807 126.356 120.570 -0.035 0.000 2.396 30 I HA 0.364 4.534 4.170 -0.000 0.000 0.292 30 I C -0.539 175.335 176.117 -0.405 0.000 0.999 30 I CA -0.468 60.757 61.300 -0.125 0.000 1.310 30 I CB 1.154 39.163 38.000 0.015 0.000 1.404 30 I HN 0.470 nan 8.210 nan 0.000 0.496 31 L N 4.665 125.696 121.223 -0.321 0.000 2.386 31 L HA 0.446 4.786 4.340 -0.000 0.000 0.271 31 L C -0.437 176.281 176.870 -0.253 0.000 0.993 31 L CA -0.855 53.796 54.840 -0.314 0.000 0.819 31 L CB 1.979 43.973 42.059 -0.109 0.000 1.294 31 L HN 0.484 nan 8.230 nan 0.000 0.414 32 D N 0.660 120.923 120.400 -0.228 0.000 2.357 32 D HA 0.204 4.844 4.640 -0.000 0.000 0.242 32 D C 0.471 176.793 176.300 0.038 0.000 1.153 32 D CA -0.133 53.858 54.000 -0.015 0.000 0.918 32 D CB 1.963 42.802 40.800 0.064 0.000 1.181 32 D HN 0.169 nan 8.370 nan 0.000 0.435 33 V N 1.302 121.266 119.914 0.084 0.000 2.423 33 V HA -0.002 4.118 4.120 -0.000 0.000 0.233 33 V C 0.327 176.465 176.094 0.073 0.000 1.067 33 V CA 0.572 62.943 62.300 0.119 0.000 1.073 33 V CB -0.341 31.578 31.823 0.160 0.000 0.715 33 V HN 0.543 nan 8.190 nan 0.000 0.485 34 D N 1.024 121.456 120.400 0.054 0.000 2.401 34 D HA 0.340 4.980 4.640 -0.000 0.000 0.254 34 D C 1.172 177.486 176.300 0.025 0.000 1.192 34 D CA 1.403 55.415 54.000 0.020 0.000 0.885 34 D CB 0.805 41.616 40.800 0.018 0.000 1.147 34 D HN 0.598 nan 8.370 nan 0.000 0.478 35 G N 1.302 110.106 108.800 0.007 0.000 2.179 35 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.260 35 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.260 35 G C 0.832 175.747 174.900 0.026 0.000 0.977 35 G CA 0.381 45.490 45.100 0.015 0.000 0.641 35 G HN 0.475 nan 8.290 nan 0.000 0.533 36 V N -0.441 119.494 119.914 0.034 0.000 3.134 36 V HA 0.331 4.451 4.120 -0.000 0.000 0.222 36 V C 2.363 178.489 176.094 0.053 0.000 1.247 36 V CA 1.221 63.544 62.300 0.039 0.000 1.281 36 V CB -0.113 31.731 31.823 0.034 0.000 1.169 36 V HN 0.197 nan 8.190 nan 0.000 0.512 37 L N 0.997 122.269 121.223 0.082 0.000 2.341 37 L HA 0.146 4.486 4.340 -0.000 0.000 0.214 37 L C 1.265 178.189 176.870 0.090 0.000 1.115 37 L CA 0.829 55.760 54.840 0.152 0.000 0.820 37 L CB 0.031 42.261 42.059 0.286 0.000 0.944 37 L HN 0.511 nan 8.230 nan 0.000 0.452 38 S N -1.993 113.700 115.700 -0.011 0.000 2.798 38 S HA 0.208 4.678 4.470 -0.000 0.000 0.312 38 S C 0.251 174.831 174.600 -0.032 0.000 1.122 38 S CA -0.402 57.742 58.200 -0.093 0.000 0.949 38 S CB 1.378 64.464 63.200 -0.190 0.000 1.235 38 S HN 0.206 nan 8.310 nan 0.000 0.552 39 D N -1.353 119.028 120.400 -0.033 0.000 2.342 39 D HA 0.232 4.872 4.640 -0.000 0.000 0.221 39 D C 1.255 177.538 176.300 -0.029 0.000 1.101 39 D CA 0.498 54.489 54.000 -0.015 0.000 0.837 39 D CB -0.448 40.352 40.800 -0.000 0.000 0.938 39 D HN 1.295 nan 8.370 nan 0.000 0.508 40 G N 0.309 109.085 108.800 -0.040 0.000 2.175 40 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.244 40 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.244 40 G C 0.005 174.859 174.900 -0.077 0.000 0.982 40 G CA 0.169 45.243 45.100 -0.042 0.000 0.641 40 G HN 0.390 nan 8.290 nan 0.000 0.527 41 L N 1.235 122.389 121.223 -0.115 0.000 2.325 41 L HA 0.629 4.969 4.340 -0.000 0.000 0.279 41 L C 0.228 176.963 176.870 -0.224 0.000 1.054 41 L CA -1.131 53.573 54.840 -0.226 0.000 0.804 41 L CB 1.251 43.084 42.059 -0.377 0.000 1.200 41 L HN -0.054 nan 8.230 nan 0.000 0.436 42 I N 2.799 123.217 120.570 -0.253 0.000 2.382 42 I HA 0.251 4.421 4.170 -0.000 0.000 0.286 42 I C -0.597 175.391 176.117 -0.216 0.000 1.002 42 I CA -0.599 60.613 61.300 -0.146 0.000 1.135 42 I CB 1.083 39.042 38.000 -0.068 0.000 1.288 42 I HN 0.368 nan 8.210 nan 0.000 0.448 43 Y N 6.458 126.742 120.300 -0.027 0.000 2.350 43 Y HA 0.513 5.063 4.550 -0.000 0.000 0.340 43 Y C 0.442 176.337 175.900 -0.009 0.000 1.006 43 Y CA -0.256 57.834 58.100 -0.017 0.000 1.166 43 Y CB 1.102 39.550 38.460 -0.019 0.000 1.168 43 Y HN 0.408 nan 8.280 nan 0.000 0.502 44 M N 2.722 122.387 119.600 0.109 0.000 2.393 44 M HA 0.607 5.087 4.480 -0.000 0.000 0.316 44 M C 0.232 176.570 176.300 0.062 0.000 1.087 44 M CA -0.583 54.757 55.300 0.067 0.000 0.937 44 M CB 2.313 34.931 32.600 0.030 0.000 1.668 44 M HN 0.816 nan 8.290 nan 0.000 0.438 45 G N 0.575 109.405 108.800 0.050 0.000 2.537 45 G HA2 0.339 4.299 3.960 -0.000 0.000 0.323 45 G HA3 0.339 4.299 3.960 -0.000 0.000 0.323 45 G C 0.118 175.035 174.900 0.028 0.000 1.207 45 G CA -0.556 44.568 45.100 0.040 0.000 0.976 45 G HN 0.710 nan 8.290 nan 0.000 0.487 46 N N 0.055 118.769 118.700 0.023 0.000 2.270 46 N HA -0.080 4.660 4.740 -0.000 0.000 0.181 46 N C 1.375 176.895 175.510 0.016 0.000 1.016 46 N CA 0.524 53.584 53.050 0.018 0.000 0.870 46 N CB 0.126 38.623 38.487 0.015 0.000 0.979 46 N HN 0.442 nan 8.380 nan 0.000 0.431 47 N N 0.338 119.048 118.700 0.017 0.000 2.362 47 N HA 0.057 4.797 4.740 -0.000 0.000 0.204 47 N C 0.570 176.090 175.510 0.017 0.000 1.166 47 N CA 0.435 53.494 53.050 0.015 0.000 0.831 47 N CB 0.508 39.003 38.487 0.014 0.000 1.008 47 N HN 0.253 nan 8.380 nan 0.000 0.472 48 G N 1.308 110.120 108.800 0.020 0.000 2.137 48 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.237 48 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.237 48 G C -0.209 174.707 174.900 0.026 0.000 1.002 48 G CA -0.100 45.013 45.100 0.022 0.000 0.702 48 G HN 0.373 nan 8.290 nan 0.000 0.515 49 E N 0.257 120.474 120.200 0.029 0.000 2.418 49 E HA 0.504 4.854 4.350 -0.000 0.000 0.261 49 E C 0.408 177.035 176.600 0.046 0.000 1.070 49 E CA 0.327 56.748 56.400 0.034 0.000 0.931 49 E CB 0.829 30.549 29.700 0.032 0.000 0.954 49 E HN 0.445 nan 8.360 nan 0.000 0.439 50 E N 2.104 122.335 120.200 0.051 0.000 2.263 50 E HA 0.335 4.685 4.350 -0.000 0.000 0.268 50 E C -1.523 175.122 176.600 0.075 0.000 0.884 50 E CA -0.455 55.986 56.400 0.068 0.000 0.766 50 E CB 0.840 30.576 29.700 0.059 0.000 1.196 50 E HN 0.353 nan 8.360 nan 0.000 0.416 51 L N 3.353 124.641 121.223 0.108 0.000 2.342 51 L HA 0.627 4.967 4.340 -0.000 0.000 0.271 51 L C -0.257 176.697 176.870 0.141 0.000 1.008 51 L CA -0.770 54.119 54.840 0.081 0.000 0.818 51 L CB 2.003 44.046 42.059 -0.026 0.000 1.296 51 L HN 0.352 nan 8.230 nan 0.000 0.427 52 K N 1.147 121.574 120.400 0.045 0.000 2.469 52 K HA 0.821 5.141 4.320 -0.000 0.000 0.254 52 K C -1.469 174.999 176.600 -0.221 0.000 0.939 52 K CA -0.680 55.568 56.287 -0.066 0.000 0.812 52 K CB 2.406 34.775 32.500 -0.219 0.000 1.301 52 K HN 0.668 nan 8.250 nan 0.000 0.433 53 A N 3.271 125.938 122.820 -0.256 0.000 2.292 53 A HA 0.687 5.007 4.320 -0.000 0.000 0.319 53 A C -1.251 176.086 177.584 -0.412 0.000 1.206 53 A CA -0.505 51.401 52.037 -0.217 0.000 0.835 53 A CB 0.076 19.047 19.000 -0.049 0.000 1.164 53 A HN 0.541 nan 8.150 nan 0.000 0.505 54 F N 0.597 120.572 119.950 0.042 0.000 2.556 54 F HA 0.454 4.981 4.527 0.000 0.000 0.327 54 F C 0.485 176.307 175.800 0.037 0.000 1.059 54 F CA -0.654 57.370 58.000 0.040 0.000 0.953 54 F CB 2.067 41.088 39.000 0.034 0.000 1.227 54 F HN 0.649 nan 8.300 nan 0.000 0.478 55 N N -0.030 118.815 118.700 0.243 0.000 2.408 55 N HA 0.340 5.080 4.740 -0.000 0.000 0.280 55 N C 0.689 176.282 175.510 0.138 0.000 1.002 55 N CA -0.538 52.601 53.050 0.149 0.000 0.907 55 N CB 1.615 40.171 38.487 0.116 0.000 1.161 55 N HN 0.515 nan 8.380 nan 0.000 0.488 56 V N 2.242 122.221 119.914 0.109 0.000 2.490 56 V HA -0.138 3.982 4.120 -0.000 0.000 0.250 56 V C 1.878 178.040 176.094 0.114 0.000 1.061 56 V CA 1.294 63.653 62.300 0.098 0.000 1.064 56 V CB -0.512 31.355 31.823 0.074 0.000 0.670 56 V HN 0.640 nan 8.190 nan 0.000 0.461 57 R N 0.294 120.856 120.500 0.103 0.000 2.148 57 R HA -0.073 4.267 4.340 -0.000 0.000 0.223 57 R C 2.031 178.426 176.300 0.158 0.000 1.088 57 R CA 1.436 57.608 56.100 0.119 0.000 0.985 57 R CB -0.487 29.861 30.300 0.081 0.000 0.880 57 R HN 0.540 nan 8.270 nan 0.000 0.451 58 D N 0.185 120.663 120.400 0.131 0.000 2.117 58 D HA -0.104 4.536 4.640 -0.000 0.000 0.197 58 D C 1.925 178.291 176.300 0.109 0.000 0.987 58 D CA 1.535 55.607 54.000 0.119 0.000 0.829 58 D CB -0.545 40.324 40.800 0.116 0.000 0.961 58 D HN 0.323 nan 8.370 nan 0.000 0.460 59 G N -0.275 108.588 108.800 0.106 0.000 2.476 59 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.218 59 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.218 59 G C 1.644 176.599 174.900 0.092 0.000 1.164 59 G CA 0.893 46.037 45.100 0.073 0.000 0.768 59 G HN 0.322 nan 8.290 nan 0.000 0.560 60 Y N 1.841 122.155 120.300 0.024 0.000 2.181 60 Y HA -0.040 4.510 4.550 -0.000 0.000 0.288 60 Y C 2.818 178.734 175.900 0.027 0.000 1.146 60 Y CA 1.710 59.824 58.100 0.024 0.000 1.164 60 Y CB -0.432 38.046 38.460 0.030 0.000 0.982 60 Y HN 0.144 nan 8.280 nan 0.000 0.515 61 G N 0.278 109.184 108.800 0.177 0.000 2.421 61 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.216 61 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.216 61 G C 1.685 176.586 174.900 0.002 0.000 1.171 61 G CA 1.373 46.530 45.100 0.094 0.000 0.775 61 G HN 0.484 nan 8.290 nan 0.000 0.543 62 I N 0.160 120.733 120.570 0.006 0.000 2.163 62 I HA -0.156 4.014 4.170 -0.000 0.000 0.243 62 I C 2.963 179.047 176.117 -0.055 0.000 1.085 62 I CA 0.844 62.133 61.300 -0.017 0.000 1.347 62 I CB -0.130 37.865 38.000 -0.009 0.000 1.044 62 I HN -0.020 nan 8.210 nan 0.000 0.408 63 R N 0.145 120.590 120.500 -0.091 0.000 2.105 63 R HA -0.140 4.200 4.340 -0.000 0.000 0.239 63 R C 2.335 178.535 176.300 -0.167 0.000 1.135 63 R CA 1.294 57.315 56.100 -0.132 0.000 0.967 63 R CB -1.444 28.756 30.300 -0.166 0.000 0.861 63 R HN 0.427 nan 8.270 nan 0.000 0.442 64 C N -0.033 119.135 119.300 -0.221 0.000 2.446 64 C HA -0.004 4.456 4.460 -0.000 0.000 0.277 64 C C 2.856 177.794 174.990 -0.088 0.000 1.275 64 C CA 0.672 59.578 59.018 -0.186 0.000 1.727 64 C CB -1.025 26.602 27.740 -0.189 0.000 2.010 64 C HN 0.549 nan 8.230 nan 0.000 0.486 65 A N 0.287 123.072 122.820 -0.058 0.000 1.877 65 A HA -0.109 4.211 4.320 -0.000 0.000 0.216 65 A C 2.075 179.643 177.584 -0.027 0.000 1.186 65 A CA 1.463 53.482 52.037 -0.029 0.000 0.620 65 A CB -0.683 18.309 19.000 -0.014 0.000 0.822 65 A HN 0.593 nan 8.150 nan 0.000 0.443 66 L N -1.068 120.135 121.223 -0.033 0.000 2.191 66 L HA -0.114 4.226 4.340 -0.000 0.000 0.212 66 L C 2.524 179.378 176.870 -0.027 0.000 1.103 66 L CA 1.619 56.445 54.840 -0.023 0.000 0.769 66 L CB -0.330 41.715 42.059 -0.024 0.000 0.908 66 L HN 0.428 nan 8.230 nan 0.000 0.438 67 T N -2.214 112.314 114.554 -0.043 0.000 3.107 67 T HA 0.064 4.414 4.350 -0.000 0.000 0.249 67 T C 1.063 175.744 174.700 -0.031 0.000 1.096 67 T CA 0.329 62.405 62.100 -0.040 0.000 1.012 67 T CB 0.040 68.874 68.868 -0.057 0.000 0.977 67 T HN 0.142 nan 8.240 nan 0.000 0.527 68 S N 1.331 117.015 115.700 -0.026 0.000 2.809 68 S HA 0.225 4.695 4.470 -0.000 0.000 0.248 68 S C 0.022 174.616 174.600 -0.010 0.000 1.071 68 S CA -0.420 57.769 58.200 -0.018 0.000 1.059 68 S CB 0.270 63.459 63.200 -0.019 0.000 0.923 68 S HN 0.460 nan 8.310 nan 0.000 0.516 69 D N 1.172 121.567 120.400 -0.008 0.000 3.076 69 D HA -0.168 4.472 4.640 -0.000 0.000 0.218 69 D C -0.535 175.764 176.300 -0.001 0.000 1.156 69 D CA 0.707 54.705 54.000 -0.003 0.000 0.921 69 D CB -1.403 39.395 40.800 -0.003 0.000 1.113 69 D HN 0.526 nan 8.370 nan 0.000 0.418 70 I N 1.164 121.733 120.570 -0.002 0.000 2.354 70 I HA 0.228 4.398 4.170 -0.000 0.000 0.286 70 I C 0.587 176.708 176.117 0.006 0.000 1.007 70 I CA -0.902 60.398 61.300 0.001 0.000 1.167 70 I CB 1.515 39.514 38.000 -0.001 0.000 1.320 70 I HN -0.121 nan 8.210 nan 0.000 0.458 71 E N 5.611 125.817 120.200 0.010 0.000 2.360 71 E HA 0.292 4.641 4.350 -0.000 0.000 0.269 71 E C -1.164 175.451 176.600 0.025 0.000 1.022 71 E CA -0.116 56.299 56.400 0.024 0.000 0.887 71 E CB 1.064 30.773 29.700 0.014 0.000 0.990 71 E HN 0.323 nan 8.360 nan 0.000 0.426 72 V N 3.569 123.508 119.914 0.042 0.000 2.448 72 V HA 0.784 4.904 4.120 -0.000 0.000 0.295 72 V C -0.086 176.052 176.094 0.073 0.000 1.025 72 V CA -0.339 61.982 62.300 0.036 0.000 0.859 72 V CB 1.063 32.897 31.823 0.018 0.000 0.988 72 V HN 0.831 nan 8.190 nan 0.000 0.431 73 A N 5.461 128.322 122.820 0.068 0.000 2.479 73 A HA 0.976 5.296 4.320 -0.000 0.000 0.296 73 A C -1.116 176.526 177.584 0.097 0.000 1.121 73 A CA -0.674 51.440 52.037 0.128 0.000 0.743 73 A CB 1.586 20.680 19.000 0.156 0.000 1.323 73 A HN 0.717 nan 8.150 nan 0.000 0.415 74 I N 0.845 121.513 120.570 0.163 0.000 2.533 74 I HA 0.411 4.581 4.170 -0.000 0.000 0.290 74 I C -1.225 175.030 176.117 0.230 0.000 1.056 74 I CA -0.192 61.187 61.300 0.133 0.000 1.057 74 I CB 1.949 40.011 38.000 0.104 0.000 1.240 74 I HN 0.469 nan 8.210 nan 0.000 0.423 75 I N 5.494 126.169 120.570 0.176 0.000 2.411 75 I HA 0.366 4.536 4.170 -0.000 0.000 0.284 75 I C -0.591 175.634 176.117 0.180 0.000 1.012 75 I CA -0.261 61.169 61.300 0.216 0.000 1.119 75 I CB 1.883 40.005 38.000 0.204 0.000 1.261 75 I HN 0.483 nan 8.210 nan 0.000 0.448 76 T N 3.052 117.709 114.554 0.172 0.000 2.856 76 T HA 0.333 4.683 4.350 -0.000 0.000 0.283 76 T C 1.033 175.803 174.700 0.116 0.000 1.008 76 T CA -0.628 61.553 62.100 0.134 0.000 0.997 76 T CB 2.026 70.969 68.868 0.124 0.000 0.992 76 T HN 0.737 nan 8.240 nan 0.000 0.454 77 G N 1.112 109.968 108.800 0.092 0.000 2.623 77 G HA2 0.063 4.023 3.960 -0.000 0.000 0.214 77 G HA3 0.063 4.023 3.960 -0.000 0.000 0.214 77 G C 0.607 175.545 174.900 0.063 0.000 1.138 77 G CA 0.005 45.148 45.100 0.072 0.000 0.794 77 G HN 0.472 nan 8.290 nan 0.000 0.535 78 R N -0.367 120.173 120.500 0.067 0.000 2.674 78 R HA 0.593 4.933 4.340 -0.000 0.000 0.266 78 R C -0.686 175.654 176.300 0.067 0.000 1.016 78 R CA -0.640 55.495 56.100 0.059 0.000 1.062 78 R CB 1.384 31.716 30.300 0.052 0.000 1.142 78 R HN -0.023 nan 8.270 nan 0.000 0.517 79 K N 0.924 121.359 120.400 0.058 0.000 2.463 79 K HA 0.589 4.909 4.320 -0.000 0.000 0.255 79 K C -1.920 174.712 176.600 0.054 0.000 0.942 79 K CA -0.406 55.915 56.287 0.057 0.000 0.814 79 K CB 1.817 34.346 32.500 0.048 0.000 1.122 79 K HN 0.715 nan 8.250 nan 0.000 0.425 80 A N 3.603 126.459 122.820 0.062 0.000 2.517 80 A HA 0.267 4.587 4.320 -0.000 0.000 0.297 80 A C -0.016 177.604 177.584 0.061 0.000 1.050 80 A CA -0.723 51.352 52.037 0.063 0.000 0.694 80 A CB 1.704 20.751 19.000 0.079 0.000 1.277 80 A HN 0.802 nan 8.150 nan 0.000 0.400 81 K N 1.554 121.983 120.400 0.049 0.000 2.152 81 K HA -0.169 4.151 4.320 -0.000 0.000 0.206 81 K C 1.699 178.328 176.600 0.050 0.000 1.048 81 K CA 2.536 58.846 56.287 0.039 0.000 0.933 81 K CB -0.690 31.828 32.500 0.029 0.000 0.721 81 K HN 0.918 nan 8.250 nan 0.000 0.447 82 L N -1.732 119.537 121.223 0.077 0.000 2.079 82 L HA -0.096 4.244 4.340 -0.000 0.000 0.210 82 L C 1.839 178.786 176.870 0.128 0.000 1.081 82 L CA 1.513 56.419 54.840 0.111 0.000 0.752 82 L CB -1.043 41.108 42.059 0.152 0.000 0.896 82 L HN -0.091 nan 8.230 nan 0.000 0.433 83 V N 0.304 120.302 119.914 0.140 0.000 2.427 83 V HA -0.189 3.930 4.120 -0.000 0.000 0.248 83 V C 2.666 178.768 176.094 0.013 0.000 1.051 83 V CA 1.934 64.311 62.300 0.128 0.000 1.048 83 V CB -0.727 31.192 31.823 0.159 0.000 0.666 83 V HN 0.539 nan 8.190 nan 0.000 0.456 84 E N 0.077 120.285 120.200 0.013 0.000 2.077 84 E HA -0.241 4.109 4.350 -0.000 0.000 0.193 84 E C 1.912 178.487 176.600 -0.042 0.000 0.989 84 E CA 1.512 57.901 56.400 -0.020 0.000 0.800 84 E CB -0.202 29.490 29.700 -0.013 0.000 0.746 84 E HN 0.601 nan 8.360 nan 0.000 0.452 85 D N 0.297 120.679 120.400 -0.031 0.000 2.117 85 D HA -0.142 4.498 4.640 -0.000 0.000 0.198 85 D C 1.973 178.214 176.300 -0.099 0.000 0.982 85 D CA 0.887 54.860 54.000 -0.045 0.000 0.828 85 D CB -0.160 40.632 40.800 -0.013 0.000 0.967 85 D HN -0.045 nan 8.370 nan 0.000 0.464 86 R N 0.651 121.047 120.500 -0.173 0.000 2.081 86 R HA -0.051 4.289 4.340 -0.000 0.000 0.235 86 R C 2.138 178.278 176.300 -0.266 0.000 1.131 86 R CA 1.243 57.130 56.100 -0.356 0.000 0.960 86 R CB -0.969 28.794 30.300 -0.896 0.000 0.856 86 R HN 0.159 nan 8.270 nan 0.000 0.436 87 C N -0.161 119.026 119.300 -0.188 0.000 2.425 87 C HA 0.070 4.530 4.460 -0.000 0.000 0.277 87 C C 2.740 177.672 174.990 -0.097 0.000 1.280 87 C CA 0.704 59.648 59.018 -0.123 0.000 1.744 87 C CB -1.210 26.481 27.740 -0.081 0.000 1.989 87 C HN 0.668 nan 8.230 nan 0.000 0.491 88 A N 1.113 123.880 122.820 -0.088 0.000 1.969 88 A HA -0.175 4.145 4.320 -0.000 0.000 0.218 88 A C 2.281 179.826 177.584 -0.066 0.000 1.169 88 A CA 2.418 54.413 52.037 -0.070 0.000 0.635 88 A CB -0.999 17.966 19.000 -0.058 0.000 0.810 88 A HN 0.688 nan 8.150 nan 0.000 0.445 89 T N -1.987 112.519 114.554 -0.079 0.000 2.904 89 T HA 0.045 4.395 4.350 -0.000 0.000 0.267 89 T C 1.656 176.317 174.700 -0.065 0.000 1.059 89 T CA 1.317 63.376 62.100 -0.068 0.000 1.137 89 T CB -0.375 68.449 68.868 -0.073 0.000 0.879 89 T HN 0.287 nan 8.240 nan 0.000 0.467 90 L N 0.466 121.640 121.223 -0.081 0.000 2.446 90 L HA 0.373 4.713 4.340 -0.000 0.000 0.219 90 L C 1.986 178.823 176.870 -0.055 0.000 1.116 90 L CA 0.486 55.285 54.840 -0.069 0.000 0.844 90 L CB -0.428 41.581 42.059 -0.084 0.000 0.970 90 L HN 0.618 nan 8.230 nan 0.000 0.457 91 G N 1.176 109.943 108.800 -0.055 0.000 2.142 91 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.225 91 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.225 91 G C 0.076 174.953 174.900 -0.038 0.000 1.015 91 G CA -0.364 44.709 45.100 -0.046 0.000 0.716 91 G HN 0.252 nan 8.290 nan 0.000 0.508 92 I N 1.828 122.372 120.570 -0.043 0.000 2.379 92 I HA 0.284 4.454 4.170 -0.000 0.000 0.290 92 I C 1.772 177.857 176.117 -0.054 0.000 1.063 92 I CA 0.551 61.836 61.300 -0.024 0.000 1.351 92 I CB 1.230 39.219 38.000 -0.018 0.000 1.410 92 I HN 0.276 nan 8.210 nan 0.000 0.505 93 T N 0.335 114.844 114.554 -0.075 0.000 3.022 93 T HA 0.129 4.479 4.350 -0.000 0.000 0.250 93 T C 0.468 174.947 174.700 -0.368 0.000 1.060 93 T CA 0.181 62.150 62.100 -0.219 0.000 1.013 93 T CB -0.206 68.495 68.868 -0.279 0.000 0.982 93 T HN 0.488 nan 8.240 nan 0.000 0.508 94 H N 0.907 119.961 119.070 -0.025 0.000 2.683 94 H HA 0.643 5.199 4.556 -0.000 0.000 0.270 94 H C -1.149 174.171 175.328 -0.014 0.000 1.201 94 H CA -0.779 55.258 56.048 -0.019 0.000 1.277 94 H CB 0.842 30.662 29.762 0.095 0.000 1.400 94 H HN 0.123 nan 8.280 nan 0.000 0.504 95 L N 3.451 124.613 121.223 -0.101 0.000 2.341 95 L HA 0.458 4.798 4.340 -0.000 0.000 0.278 95 L C -1.739 174.978 176.870 -0.255 0.000 1.005 95 L CA -0.738 54.065 54.840 -0.062 0.000 0.818 95 L CB 0.622 42.647 42.059 -0.056 0.000 1.259 95 L HN 0.401 nan 8.230 nan 0.000 0.418 96 Y N 3.629 123.973 120.300 0.074 0.000 2.326 96 Y HA 0.602 5.152 4.550 -0.000 0.000 0.329 96 Y C -0.201 175.740 175.900 0.068 0.000 0.973 96 Y CA -0.539 57.604 58.100 0.072 0.000 1.162 96 Y CB 1.744 40.257 38.460 0.088 0.000 1.147 96 Y HN 0.528 nan 8.280 nan 0.000 0.456 97 Q N 0.704 120.602 119.800 0.163 0.000 2.399 97 Q HA 0.541 4.881 4.340 -0.000 0.000 0.276 97 Q C 0.523 176.588 176.000 0.108 0.000 1.098 97 Q CA -0.502 55.374 55.803 0.121 0.000 0.827 97 Q CB 2.391 31.176 28.738 0.079 0.000 1.386 97 Q HN 0.976 nan 8.270 nan 0.000 0.443 98 G N 1.259 110.113 108.800 0.089 0.000 2.155 98 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.257 98 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.257 98 G C -0.022 174.922 174.900 0.073 0.000 0.983 98 G CA 0.533 45.676 45.100 0.072 0.000 0.676 98 G HN 0.393 nan 8.290 nan 0.000 0.528 99 Q N 0.571 120.425 119.800 0.090 0.000 2.331 99 Q HA 0.735 5.075 4.340 -0.000 0.000 0.257 99 Q C 1.313 177.348 176.000 0.058 0.000 0.957 99 Q CA 0.440 56.291 55.803 0.081 0.000 0.923 99 Q CB 1.084 29.885 28.738 0.105 0.000 1.212 99 Q HN 0.150 nan 8.270 nan 0.000 0.443 100 S N 2.910 118.634 115.700 0.041 0.000 2.336 100 S HA -0.035 4.435 4.470 -0.000 0.000 0.216 100 S C 0.531 175.140 174.600 0.015 0.000 1.032 100 S CA 0.569 58.785 58.200 0.027 0.000 0.973 100 S CB -0.122 63.090 63.200 0.020 0.000 0.888 100 S HN 0.779 nan 8.310 nan 0.000 0.455 101 N N 1.558 120.264 118.700 0.011 0.000 2.439 101 N HA 0.096 4.836 4.740 -0.000 0.000 0.243 101 N C 0.304 175.810 175.510 -0.007 0.000 1.088 101 N CA -0.118 52.929 53.050 -0.005 0.000 0.940 101 N CB 0.279 38.764 38.487 -0.004 0.000 1.180 101 N HN 0.193 nan 8.380 nan 0.000 0.505 102 K N 2.889 123.273 120.400 -0.026 0.000 2.486 102 K HA 0.004 4.324 4.320 -0.000 0.000 0.194 102 K C 1.448 178.029 176.600 -0.032 0.000 1.033 102 K CA 0.403 56.673 56.287 -0.027 0.000 1.004 102 K CB 0.269 32.743 32.500 -0.044 0.000 0.798 102 K HN 0.617 nan 8.250 nan 0.000 0.495 103 L N 0.563 121.766 121.223 -0.034 0.000 2.093 103 L HA -0.153 4.187 4.340 -0.000 0.000 0.208 103 L C 2.134 179.036 176.870 0.053 0.000 1.085 103 L CA 1.067 55.922 54.840 0.026 0.000 0.755 103 L CB -0.372 41.682 42.059 -0.008 0.000 0.904 103 L HN 0.138 nan 8.230 nan 0.000 0.435 104 I N 0.064 120.638 120.570 0.007 0.000 2.163 104 I HA -0.303 3.867 4.170 -0.000 0.000 0.243 104 I C 2.781 178.864 176.117 -0.057 0.000 1.085 104 I CA 1.378 62.673 61.300 -0.008 0.000 1.347 104 I CB -0.496 37.508 38.000 0.006 0.000 1.044 104 I HN 0.193 nan 8.210 nan 0.000 0.408 105 A N 0.239 122.987 122.820 -0.120 0.000 1.930 105 A HA -0.213 4.107 4.320 -0.000 0.000 0.217 105 A C 2.276 179.637 177.584 -0.372 0.000 1.175 105 A CA 1.187 52.968 52.037 -0.428 0.000 0.627 105 A CB -0.931 17.740 19.000 -0.547 0.000 0.815 105 A HN 0.482 nan 8.150 nan 0.000 0.443 106 F N 1.100 120.890 119.950 -0.267 0.000 2.102 106 F HA -0.173 4.354 4.527 -0.000 0.000 0.298 106 F C 2.538 178.253 175.800 -0.141 0.000 1.105 106 F CA 1.891 59.783 58.000 -0.179 0.000 1.239 106 F CB -0.057 38.862 39.000 -0.135 0.000 0.991 106 F HN 0.213 nan 8.300 nan 0.000 0.474 107 S N -0.199 115.373 115.700 -0.215 0.000 2.382 107 S HA -0.247 4.223 4.470 -0.000 0.000 0.228 107 S C 1.517 175.989 174.600 -0.214 0.000 1.027 107 S CA 1.552 59.594 58.200 -0.264 0.000 0.991 107 S CB -0.554 62.582 63.200 -0.108 0.000 0.823 107 S HN 0.537 nan 8.310 nan 0.000 0.469 108 D N 1.257 121.567 120.400 -0.150 0.000 2.117 108 D HA -0.054 4.586 4.640 -0.000 0.000 0.197 108 D C 1.821 178.087 176.300 -0.057 0.000 0.987 108 D CA 0.890 54.852 54.000 -0.063 0.000 0.829 108 D CB -0.189 40.620 40.800 0.014 0.000 0.961 108 D HN 0.268 nan 8.370 nan 0.000 0.460 109 L N -0.220 120.920 121.223 -0.139 0.000 2.027 109 L HA -0.131 4.209 4.340 -0.000 0.000 0.206 109 L C 2.480 179.242 176.870 -0.180 0.000 1.074 109 L CA 0.695 55.462 54.840 -0.121 0.000 0.745 109 L CB -0.308 41.665 42.059 -0.143 0.000 0.898 109 L HN 0.187 nan 8.230 nan 0.000 0.433 110 L N -0.690 120.364 121.223 -0.282 0.000 2.083 110 L HA -0.222 4.118 4.340 -0.000 0.000 0.209 110 L C 2.514 179.287 176.870 -0.162 0.000 1.083 110 L CA 1.090 55.772 54.840 -0.263 0.000 0.752 110 L CB -0.503 41.321 42.059 -0.392 0.000 0.899 110 L HN 0.244 nan 8.230 nan 0.000 0.433 111 E N 0.817 120.935 120.200 -0.136 0.000 2.077 111 E HA -0.205 4.145 4.350 -0.000 0.000 0.193 111 E C 2.137 178.709 176.600 -0.046 0.000 0.989 111 E CA 1.440 57.793 56.400 -0.079 0.000 0.800 111 E CB 0.082 29.746 29.700 -0.060 0.000 0.746 111 E HN 0.276 nan 8.360 nan 0.000 0.452 112 K N -0.447 119.935 120.400 -0.031 0.000 2.103 112 K HA -0.004 4.316 4.320 -0.000 0.000 0.204 112 K C 1.805 178.398 176.600 -0.011 0.000 1.052 112 K CA 1.078 57.369 56.287 0.006 0.000 0.945 112 K CB 0.033 32.572 32.500 0.064 0.000 0.722 112 K HN 0.210 nan 8.250 nan 0.000 0.443 113 L N -0.057 121.130 121.223 -0.059 0.000 2.607 113 L HA 0.231 4.571 4.340 -0.000 0.000 0.228 113 L C 0.487 177.324 176.870 -0.054 0.000 1.123 113 L CA -0.157 54.644 54.840 -0.065 0.000 0.890 113 L CB 0.111 42.096 42.059 -0.123 0.000 1.103 113 L HN 0.101 nan 8.230 nan 0.000 0.468 114 A N 1.322 124.108 122.820 -0.057 0.000 2.687 114 A HA -0.251 4.069 4.320 -0.000 0.000 0.299 114 A C 0.034 177.585 177.584 -0.055 0.000 1.497 114 A CA 0.812 52.818 52.037 -0.051 0.000 0.751 114 A CB -2.158 16.822 19.000 -0.032 0.000 1.048 114 A HN 0.460 nan 8.150 nan 0.000 0.464 115 I N -0.428 120.096 120.570 -0.076 0.000 2.441 115 I HA 0.691 4.861 4.170 -0.000 0.000 0.295 115 I C 0.529 176.599 176.117 -0.079 0.000 0.994 115 I CA -0.311 60.949 61.300 -0.068 0.000 1.144 115 I CB 1.645 39.605 38.000 -0.066 0.000 1.314 115 I HN 0.732 nan 8.210 nan 0.000 0.445 116 A N 8.901 131.691 122.820 -0.050 0.000 2.388 116 A HA 0.450 4.770 4.320 -0.000 0.000 0.257 116 A C -1.731 175.840 177.584 -0.021 0.000 1.095 116 A CA -1.225 50.788 52.037 -0.041 0.000 0.791 116 A CB -0.162 18.825 19.000 -0.021 0.000 1.029 116 A HN 0.683 nan 8.150 nan 0.000 0.489 117 P HA -0.251 nan 4.420 nan 0.000 0.217 117 P C 0.944 178.300 177.300 0.093 0.000 1.148 117 P CA 1.807 64.962 63.100 0.092 0.000 0.828 117 P CB -0.006 31.777 31.700 0.137 0.000 0.783 118 E N -0.378 119.850 120.200 0.047 0.000 2.338 118 E HA -0.122 4.228 4.350 -0.000 0.000 0.197 118 E C 1.163 177.785 176.600 0.035 0.000 1.007 118 E CA 0.637 57.060 56.400 0.037 0.000 0.849 118 E CB -0.796 28.917 29.700 0.022 0.000 0.774 118 E HN 0.194 nan 8.360 nan 0.000 0.506 119 N N 0.981 119.700 118.700 0.032 0.000 2.268 119 N HA 0.094 4.834 4.740 -0.000 0.000 0.204 119 N C -0.784 174.750 175.510 0.040 0.000 1.124 119 N CA 0.129 53.194 53.050 0.025 0.000 0.838 119 N CB 1.269 39.761 38.487 0.009 0.000 0.994 119 N HN 0.009 nan 8.380 nan 0.000 0.489 120 V N 0.660 120.617 119.914 0.073 0.000 2.628 120 V HA 0.710 4.830 4.120 -0.000 0.000 0.306 120 V C -0.116 176.044 176.094 0.110 0.000 1.045 120 V CA -1.093 61.273 62.300 0.110 0.000 0.905 120 V CB 1.775 33.722 31.823 0.207 0.000 0.997 120 V HN 0.097 nan 8.190 nan 0.000 0.436 121 A N 3.790 126.671 122.820 0.103 0.000 2.350 121 A HA 0.826 5.146 4.320 -0.000 0.000 0.324 121 A C -1.592 176.073 177.584 0.135 0.000 1.118 121 A CA -0.523 51.575 52.037 0.102 0.000 0.783 121 A CB 1.098 20.135 19.000 0.062 0.000 1.236 121 A HN 0.853 nan 8.150 nan 0.000 0.457 122 Y N 1.711 122.021 120.300 0.017 0.000 2.391 122 Y HA 0.535 5.085 4.550 -0.000 0.000 0.341 122 Y C -0.963 174.957 175.900 0.032 0.000 0.965 122 Y CA -0.601 57.502 58.100 0.005 0.000 1.067 122 Y CB 2.075 40.493 38.460 -0.070 0.000 1.199 122 Y HN 0.465 nan 8.280 nan 0.000 0.450 123 V N 6.211 126.050 119.914 -0.125 0.000 2.334 123 V HA 0.735 4.855 4.120 -0.000 0.000 0.281 123 V C 0.230 176.353 176.094 0.049 0.000 1.016 123 V CA -0.163 62.148 62.300 0.018 0.000 0.832 123 V CB 0.756 32.565 31.823 -0.023 0.000 0.999 123 V HN 0.936 nan 8.190 nan 0.000 0.439 124 G N 2.597 111.547 108.800 0.251 0.000 2.816 124 G HA2 0.659 4.619 3.960 -0.000 0.000 0.288 124 G HA3 0.659 4.619 3.960 -0.000 0.000 0.288 124 G C -0.195 174.799 174.900 0.157 0.000 1.334 124 G CA 0.067 45.333 45.100 0.276 0.000 0.978 124 G HN 0.605 nan 8.290 nan 0.000 0.493 125 D N -1.765 118.715 120.400 0.133 0.000 2.453 125 D HA 0.119 4.759 4.640 -0.000 0.000 0.256 125 D C -0.611 175.747 176.300 0.096 0.000 1.152 125 D CA 0.079 54.134 54.000 0.093 0.000 0.818 125 D CB 0.935 41.776 40.800 0.068 0.000 1.259 125 D HN 0.225 nan 8.370 nan 0.000 0.531 126 D N -0.117 120.336 120.400 0.089 0.000 2.533 126 D HA 0.367 5.007 4.640 -0.000 0.000 0.247 126 D C 1.459 177.769 176.300 0.017 0.000 1.056 126 D CA -0.683 53.344 54.000 0.045 0.000 1.054 126 D CB 2.120 42.933 40.800 0.023 0.000 1.400 126 D HN -0.168 nan 8.370 nan 0.000 0.533 127 L N 0.957 122.138 121.223 -0.071 0.000 2.275 127 L HA -0.030 4.310 4.340 -0.000 0.000 0.215 127 L C 2.215 179.096 176.870 0.019 0.000 1.119 127 L CA 0.455 55.265 54.840 -0.050 0.000 0.790 127 L CB -0.239 41.728 42.059 -0.153 0.000 0.919 127 L HN 0.432 nan 8.230 nan 0.000 0.443 128 I N 0.292 120.860 120.570 -0.003 0.000 2.567 128 I HA -0.261 3.909 4.170 -0.000 0.000 0.257 128 I C 1.813 177.919 176.117 -0.019 0.000 1.184 128 I CA 1.489 62.788 61.300 -0.003 0.000 1.451 128 I CB -0.253 37.746 38.000 -0.002 0.000 1.089 128 I HN 0.197 nan 8.210 nan 0.000 0.441 129 D N -0.579 119.823 120.400 0.003 0.000 2.277 129 D HA -0.203 4.437 4.640 -0.000 0.000 0.208 129 D C 1.759 177.953 176.300 -0.177 0.000 0.962 129 D CA 0.567 54.510 54.000 -0.095 0.000 0.865 129 D CB -0.408 40.433 40.800 0.069 0.000 0.939 129 D HN 0.582 nan 8.370 nan 0.000 0.510 130 W N 2.085 123.264 121.300 -0.201 0.000 2.335 130 W HA -0.124 4.536 4.660 -0.000 0.000 0.311 130 W C -1.216 175.165 176.519 -0.230 0.000 1.213 130 W CA 0.926 58.157 57.345 -0.190 0.000 1.274 130 W CB -1.036 28.352 29.460 -0.119 0.000 1.148 130 W HN 0.017 nan 8.180 nan 0.000 0.498 131 P HA -0.224 nan 4.420 nan 0.000 0.217 131 P C 1.761 178.695 177.300 -0.610 0.000 1.151 131 P CA 2.175 64.992 63.100 -0.473 0.000 0.849 131 P CB -0.271 31.284 31.700 -0.241 0.000 0.787 132 V N -1.495 118.018 119.914 -0.667 0.000 2.323 132 V HA -0.197 3.923 4.120 -0.000 0.000 0.244 132 V C 2.400 177.913 176.094 -0.969 0.000 1.041 132 V CA 1.707 63.443 62.300 -0.940 0.000 1.025 132 V CB -1.087 30.103 31.823 -1.056 0.000 0.656 132 V HN 0.073 nan 8.190 nan 0.000 0.451 133 M N -0.218 118.871 119.600 -0.851 0.000 2.149 133 M HA -0.244 4.236 4.480 -0.000 0.000 0.261 133 M C 2.237 178.098 176.300 -0.732 0.000 1.064 133 M CA 1.996 56.941 55.300 -0.591 0.000 1.102 133 M CB -0.469 32.012 32.600 -0.199 0.000 1.369 133 M HN 0.387 nan 8.290 nan 0.000 0.408 134 E N 0.608 120.034 120.200 -1.289 0.000 2.160 134 E HA -0.215 4.135 4.350 -0.000 0.000 0.195 134 E C 1.707 177.989 176.600 -0.530 0.000 0.991 134 E CA 1.239 56.940 56.400 -1.165 0.000 0.810 134 E CB 0.172 29.090 29.700 -1.304 0.000 0.742 134 E HN 0.463 nan 8.360 nan 0.000 0.466 135 K N 0.349 120.459 120.400 -0.483 0.000 2.186 135 K HA 0.013 4.333 4.320 -0.000 0.000 0.202 135 K C 1.119 177.652 176.600 -0.112 0.000 1.052 135 K CA 0.630 56.772 56.287 -0.243 0.000 0.965 135 K CB 0.262 32.654 32.500 -0.179 0.000 0.746 135 K HN 0.099 nan 8.250 nan 0.000 0.457 136 V N -1.322 118.487 119.914 -0.176 0.000 3.185 136 V HA 0.203 4.323 4.120 -0.000 0.000 0.305 136 V C 1.372 177.471 176.094 0.008 0.000 1.090 136 V CA 0.146 62.440 62.300 -0.011 0.000 1.107 136 V CB 1.006 32.824 31.823 -0.009 0.000 1.061 136 V HN 0.233 nan 8.190 nan 0.000 0.480 137 G N 1.230 110.060 108.800 0.049 0.000 2.403 137 G HA2 0.043 4.003 3.960 -0.000 0.000 0.216 137 G HA3 0.043 4.003 3.960 -0.000 0.000 0.216 137 G C 0.345 175.272 174.900 0.046 0.000 1.154 137 G CA 0.928 46.052 45.100 0.041 0.000 0.784 137 G HN 0.796 nan 8.290 nan 0.000 0.538 138 L N 1.891 123.149 121.223 0.059 0.000 2.377 138 L HA 0.540 4.880 4.340 -0.000 0.000 0.270 138 L C -0.097 176.836 176.870 0.105 0.000 0.991 138 L CA -0.783 54.102 54.840 0.075 0.000 0.851 138 L CB 1.870 43.965 42.059 0.059 0.000 1.218 138 L HN 0.060 nan 8.230 nan 0.000 0.420 139 S N 3.853 119.628 115.700 0.126 0.000 2.499 139 S HA 0.842 5.312 4.470 -0.000 0.000 0.279 139 S C -0.459 174.262 174.600 0.202 0.000 1.219 139 S CA -0.668 57.633 58.200 0.168 0.000 1.062 139 S CB 1.598 64.916 63.200 0.198 0.000 0.978 139 S HN 0.376 nan 8.310 nan 0.000 0.489 140 V N 2.028 122.069 119.914 0.211 0.000 2.531 140 V HA 0.768 4.888 4.120 -0.000 0.000 0.301 140 V C 0.107 176.293 176.094 0.153 0.000 1.034 140 V CA -0.787 61.628 62.300 0.192 0.000 0.865 140 V CB 1.329 33.271 31.823 0.199 0.000 0.995 140 V HN 1.186 nan 8.190 nan 0.000 0.424 141 A N 4.333 127.204 122.820 0.085 0.000 2.292 141 A HA 0.828 5.148 4.320 -0.000 0.000 0.319 141 A C -0.004 177.573 177.584 -0.013 0.000 1.206 141 A CA -0.554 51.512 52.037 0.048 0.000 0.835 141 A CB 1.341 20.354 19.000 0.020 0.000 1.164 141 A HN 1.404 nan 8.150 nan 0.000 0.505 142 V N 0.622 120.538 119.914 0.004 0.000 3.096 142 V HA 0.446 4.566 4.120 -0.000 0.000 0.306 142 V C 1.494 177.558 176.094 -0.051 0.000 1.088 142 V CA 0.324 62.609 62.300 -0.025 0.000 1.129 142 V CB 0.042 31.865 31.823 0.000 0.000 1.014 142 V HN 1.447 nan 8.190 nan 0.000 0.486 143 A N 2.234 125.014 122.820 -0.066 0.000 1.927 143 A HA -0.183 4.137 4.320 -0.000 0.000 0.220 143 A C 1.444 178.999 177.584 -0.049 0.000 1.185 143 A CA 2.036 54.032 52.037 -0.069 0.000 0.639 143 A CB -0.843 18.124 19.000 -0.055 0.000 0.820 143 A HN 1.210 nan 8.150 nan 0.000 0.451 144 D N -0.881 119.499 120.400 -0.032 0.000 2.738 144 D HA 0.516 5.156 4.640 -0.000 0.000 0.246 144 D C 0.295 176.584 176.300 -0.018 0.000 1.270 144 D CA 0.285 54.267 54.000 -0.029 0.000 0.833 144 D CB -0.597 40.189 40.800 -0.023 0.000 1.040 144 D HN 0.389 nan 8.370 nan 0.000 0.487 145 A N 0.432 123.246 122.820 -0.011 0.000 2.327 145 A HA 0.132 4.452 4.320 -0.000 0.000 0.255 145 A C 0.433 178.033 177.584 0.026 0.000 1.099 145 A CA -0.416 51.635 52.037 0.023 0.000 0.801 145 A CB 0.021 19.039 19.000 0.031 0.000 1.062 145 A HN 0.511 nan 8.150 nan 0.000 0.496 146 H N 0.924 119.980 119.070 -0.022 0.000 3.094 146 H HA -0.001 4.555 4.556 -0.000 0.000 0.320 146 H C -1.564 173.736 175.328 -0.048 0.000 1.000 146 H CA -0.639 55.390 56.048 -0.031 0.000 1.413 146 H CB 0.710 30.456 29.762 -0.027 0.000 1.405 146 H HN 0.240 nan 8.280 nan 0.000 0.586 147 P HA -0.194 nan 4.420 nan 0.000 0.217 147 P C 1.746 179.023 177.300 -0.038 0.000 1.151 147 P CA 1.258 64.257 63.100 -0.167 0.000 0.849 147 P CB 0.168 31.719 31.700 -0.249 0.000 0.787 148 L N -2.286 119.012 121.223 0.125 0.000 2.313 148 L HA -0.077 4.263 4.340 -0.000 0.000 0.214 148 L C 2.227 179.065 176.870 -0.054 0.000 1.119 148 L CA 0.482 55.358 54.840 0.061 0.000 0.809 148 L CB -0.508 41.617 42.059 0.110 0.000 0.933 148 L HN 0.012 nan 8.230 nan 0.000 0.449 149 L N -0.164 121.056 121.223 -0.005 0.000 2.131 149 L HA -0.079 4.261 4.340 -0.000 0.000 0.206 149 L C 2.253 179.051 176.870 -0.120 0.000 1.087 149 L CA 1.354 56.135 54.840 -0.098 0.000 0.767 149 L CB -0.130 41.931 42.059 0.002 0.000 0.917 149 L HN 0.052 nan 8.230 nan 0.000 0.441 150 I N 0.477 121.005 120.570 -0.071 0.000 2.145 150 I HA -0.285 3.885 4.170 -0.000 0.000 0.244 150 I C -0.408 175.650 176.117 -0.097 0.000 1.075 150 I CA 1.647 62.902 61.300 -0.074 0.000 1.332 150 I CB -1.516 36.443 38.000 -0.068 0.000 1.033 150 I HN 0.312 nan 8.210 nan 0.000 0.410 151 P HA -0.047 nan 4.420 nan 0.000 0.229 151 P C 1.241 178.447 177.300 -0.156 0.000 1.160 151 P CA 1.078 64.108 63.100 -0.117 0.000 0.777 151 P CB -0.034 31.599 31.700 -0.113 0.000 0.814 152 R N -0.305 120.029 120.500 -0.277 0.000 2.153 152 R HA 0.221 4.561 4.340 -0.000 0.000 0.218 152 R C 1.066 177.273 176.300 -0.154 0.000 1.072 152 R CA 0.275 56.095 56.100 -0.467 0.000 0.990 152 R CB -0.374 29.183 30.300 -1.239 0.000 0.889 152 R HN 0.118 nan 8.270 nan 0.000 0.452 153 A N 1.282 124.086 122.820 -0.027 0.000 2.371 153 A HA 0.075 4.395 4.320 -0.000 0.000 0.257 153 A C 0.207 177.865 177.584 0.123 0.000 1.089 153 A CA -0.536 51.584 52.037 0.139 0.000 0.794 153 A CB 0.468 19.538 19.000 0.116 0.000 1.029 153 A HN 0.045 nan 8.150 nan 0.000 0.488 154 D N -0.692 119.809 120.400 0.169 0.000 2.117 154 D HA -0.075 4.565 4.640 -0.000 0.000 0.197 154 D C -0.203 176.218 176.300 0.201 0.000 0.987 154 D CA 2.079 56.173 54.000 0.158 0.000 0.829 154 D CB -0.017 40.874 40.800 0.151 0.000 0.961 154 D HN 0.546 nan 8.370 nan 0.000 0.460 155 Y N 0.233 120.564 120.300 0.051 0.000 2.406 155 Y HA 0.386 4.936 4.550 0.000 0.000 0.340 155 Y C -1.240 174.675 175.900 0.026 0.000 0.975 155 Y CA -1.012 57.107 58.100 0.032 0.000 1.056 155 Y CB 1.624 40.100 38.460 0.027 0.000 1.210 155 Y HN -0.394 nan 8.280 nan 0.000 0.448 156 V N 5.693 125.259 119.914 -0.581 0.000 2.370 156 V HA 0.307 4.427 4.120 -0.000 0.000 0.283 156 V C 0.091 175.648 176.094 -0.895 0.000 1.023 156 V CA -0.650 61.338 62.300 -0.519 0.000 0.857 156 V CB 1.276 32.935 31.823 -0.272 0.000 0.985 156 V HN 0.906 nan 8.190 nan 0.000 0.443 157 T N 2.589 116.793 114.554 -0.583 0.000 2.903 157 T HA 0.191 4.541 4.350 -0.000 0.000 0.314 157 T C 1.018 175.567 174.700 -0.251 0.000 1.078 157 T CA -0.201 61.659 62.100 -0.399 0.000 1.114 157 T CB 1.017 69.801 68.868 -0.140 0.000 0.987 157 T HN 0.519 nan 8.240 nan 0.000 0.548 158 R N 0.511 120.926 120.500 -0.142 0.000 2.127 158 R HA 0.271 4.611 4.340 -0.000 0.000 0.217 158 R C 0.610 176.900 176.300 -0.016 0.000 1.074 158 R CA 0.578 56.654 56.100 -0.040 0.000 0.991 158 R CB -0.114 30.231 30.300 0.075 0.000 0.895 158 R HN 0.615 nan 8.270 nan 0.000 0.450 159 I N 0.892 121.443 120.570 -0.033 0.000 2.440 159 I HA 0.289 4.459 4.170 -0.000 0.000 0.294 159 I C 0.592 176.700 176.117 -0.015 0.000 0.995 159 I CA -1.322 59.979 61.300 0.002 0.000 1.306 159 I CB 0.861 38.873 38.000 0.020 0.000 1.407 159 I HN 0.063 nan 8.210 nan 0.000 0.501 160 A N 4.288 127.109 122.820 0.002 0.000 2.406 160 A HA 0.521 4.841 4.320 -0.000 0.000 0.243 160 A C 0.825 178.412 177.584 0.005 0.000 1.082 160 A CA -0.029 52.007 52.037 -0.002 0.000 0.786 160 A CB -0.135 18.866 19.000 0.003 0.000 1.029 160 A HN 0.919 nan 8.150 nan 0.000 0.495 161 G N -0.934 107.870 108.800 0.005 0.000 2.353 161 G HA2 0.490 4.450 3.960 -0.000 0.000 0.239 161 G HA3 0.490 4.450 3.960 -0.000 0.000 0.239 161 G C 1.251 176.162 174.900 0.019 0.000 1.295 161 G CA 0.486 45.594 45.100 0.014 0.000 0.884 161 G HN 2.326 nan 8.290 nan 0.000 0.537 162 G N 1.887 110.705 108.800 0.030 0.000 2.184 162 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.264 162 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.264 162 G C 1.303 176.230 174.900 0.045 0.000 0.975 162 G CA 0.657 45.778 45.100 0.034 0.000 0.642 162 G HN 0.714 nan 8.290 nan 0.000 0.536 163 R N -0.255 120.271 120.500 0.043 0.000 2.437 163 R HA 0.435 4.775 4.340 -0.000 0.000 0.257 163 R C 1.604 177.942 176.300 0.062 0.000 0.927 163 R CA 0.952 57.081 56.100 0.049 0.000 1.078 163 R CB 0.535 30.858 30.300 0.039 0.000 1.161 163 R HN 1.373 nan 8.270 nan 0.000 0.529 164 G N -0.116 108.721 108.800 0.061 0.000 2.174 164 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.140 164 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.140 164 G C 0.816 175.731 174.900 0.025 0.000 1.031 164 G CA 0.111 45.254 45.100 0.072 0.000 0.728 164 G HN 0.277 nan 8.290 nan 0.000 0.496 165 A N -0.159 122.664 122.820 0.006 0.000 1.930 165 A HA 0.308 4.628 4.320 -0.000 0.000 0.217 165 A C 2.513 180.084 177.584 -0.021 0.000 1.175 165 A CA 2.475 54.492 52.037 -0.032 0.000 0.627 165 A CB -0.334 18.657 19.000 -0.014 0.000 0.815 165 A HN 1.017 nan 8.150 nan 0.000 0.443 166 V N 0.169 120.093 119.914 0.015 0.000 2.307 166 V HA -0.228 3.892 4.120 -0.000 0.000 0.245 166 V C 2.660 178.772 176.094 0.030 0.000 1.045 166 V CA 2.298 64.614 62.300 0.025 0.000 1.024 166 V CB -0.813 31.036 31.823 0.044 0.000 0.651 166 V HN 0.661 nan 8.190 nan 0.000 0.449 167 R N 0.916 121.449 120.500 0.054 0.000 2.105 167 R HA -0.214 4.126 4.340 -0.000 0.000 0.239 167 R C 2.199 178.541 176.300 0.070 0.000 1.135 167 R CA 2.225 58.384 56.100 0.097 0.000 0.967 167 R CB -0.676 29.715 30.300 0.151 0.000 0.861 167 R HN 0.672 nan 8.270 nan 0.000 0.442 168 E N -0.596 119.554 120.200 -0.083 0.000 2.058 168 E HA -0.162 4.188 4.350 -0.000 0.000 0.194 168 E C 1.690 178.204 176.600 -0.143 0.000 0.997 168 E CA 1.804 57.966 56.400 -0.398 0.000 0.801 168 E CB 0.027 29.286 29.700 -0.736 0.000 0.746 168 E HN 0.243 nan 8.360 nan 0.000 0.450 169 V N 0.510 120.394 119.914 -0.050 0.000 2.358 169 V HA -0.312 3.808 4.120 -0.000 0.000 0.246 169 V C 2.593 178.685 176.094 -0.003 0.000 1.047 169 V CA 1.601 63.896 62.300 -0.009 0.000 1.035 169 V CB -0.531 31.308 31.823 0.025 0.000 0.658 169 V HN 0.543 nan 8.190 nan 0.000 0.452 170 C N 0.242 119.554 119.300 0.020 0.000 2.413 170 C HA -0.184 4.276 4.460 -0.000 0.000 0.276 170 C C 2.575 177.595 174.990 0.050 0.000 1.236 170 C CA 1.063 60.101 59.018 0.033 0.000 1.735 170 C CB -1.089 26.679 27.740 0.046 0.000 2.031 170 C HN 0.602 nan 8.230 nan 0.000 0.474 171 D N 0.499 120.955 120.400 0.093 0.000 2.123 171 D HA -0.121 4.518 4.640 -0.000 0.000 0.196 171 D C 1.916 178.267 176.300 0.086 0.000 0.992 171 D CA 0.995 55.075 54.000 0.135 0.000 0.833 171 D CB -0.634 40.334 40.800 0.281 0.000 0.954 171 D HN 0.347 nan 8.370 nan 0.000 0.455 172 L N 0.906 122.153 121.223 0.041 0.000 1.989 172 L HA -0.142 4.198 4.340 -0.000 0.000 0.211 172 L C 2.243 179.092 176.870 -0.034 0.000 1.071 172 L CA 1.484 56.304 54.840 -0.032 0.000 0.749 172 L CB -0.734 41.229 42.059 -0.160 0.000 0.890 172 L HN 0.019 nan 8.230 nan 0.000 0.431 173 L N -1.301 119.907 121.223 -0.025 0.000 2.046 173 L HA -0.249 4.091 4.340 -0.000 0.000 0.208 173 L C 2.564 179.432 176.870 -0.003 0.000 1.077 173 L CA 1.380 56.209 54.840 -0.017 0.000 0.747 173 L CB -0.631 41.423 42.059 -0.008 0.000 0.896 173 L HN 0.332 nan 8.230 nan 0.000 0.432 174 L N -0.801 120.428 121.223 0.010 0.000 2.056 174 L HA -0.222 4.118 4.340 -0.000 0.000 0.207 174 L C 2.556 179.435 176.870 0.015 0.000 1.078 174 L CA 0.722 55.571 54.840 0.015 0.000 0.749 174 L CB -0.439 41.636 42.059 0.026 0.000 0.901 174 L HN 0.230 nan 8.230 nan 0.000 0.433 175 L N 0.282 121.517 121.223 0.020 0.000 2.017 175 L HA -0.143 4.197 4.340 -0.000 0.000 0.208 175 L C 2.654 179.527 176.870 0.005 0.000 1.073 175 L CA 1.983 56.833 54.840 0.017 0.000 0.745 175 L CB -0.691 41.383 42.059 0.024 0.000 0.894 175 L HN 0.146 nan 8.230 nan 0.000 0.432 176 A N -1.092 121.724 122.820 -0.005 0.000 1.940 176 A HA -0.261 4.059 4.320 -0.000 0.000 0.219 176 A C 2.108 179.689 177.584 -0.004 0.000 1.176 176 A CA 1.993 54.023 52.037 -0.011 0.000 0.631 176 A CB -0.559 18.427 19.000 -0.023 0.000 0.814 176 A HN 0.706 nan 8.150 nan 0.000 0.446 177 Q N -1.596 118.203 119.800 -0.002 0.000 2.360 177 Q HA 0.315 4.655 4.340 -0.000 0.000 0.202 177 Q C 0.867 176.869 176.000 0.002 0.000 0.915 177 Q CA 0.237 56.040 55.803 0.000 0.000 0.943 177 Q CB 0.238 28.976 28.738 -0.000 0.000 1.064 177 Q HN 0.843 nan 8.270 nan 0.000 0.511 178 G N 1.854 110.657 108.800 0.004 0.000 2.221 178 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.265 178 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.265 178 G C 0.468 175.372 174.900 0.008 0.000 1.041 178 G CA 0.681 45.785 45.100 0.007 0.000 0.807 178 G HN 0.341 nan 8.290 nan 0.000 0.502 179 K N -1.260 119.145 120.400 0.009 0.000 2.373 179 K HA 0.356 4.676 4.320 -0.000 0.000 0.200 179 K C 2.150 178.760 176.600 0.016 0.000 1.054 179 K CA -0.000 56.292 56.287 0.009 0.000 1.065 179 K CB 0.287 32.790 32.500 0.004 0.000 0.886 179 K HN 0.243 nan 8.250 nan 0.000 0.546 180 L N 1.932 123.169 121.223 0.023 0.000 2.046 180 L HA -0.157 4.183 4.340 -0.000 0.000 0.208 180 L C 1.248 178.142 176.870 0.040 0.000 1.077 180 L CA 2.003 56.865 54.840 0.037 0.000 0.747 180 L CB -0.213 41.872 42.059 0.043 0.000 0.896 180 L HN 0.082 nan 8.230 nan 0.000 0.432 181 D N -0.336 120.082 120.400 0.030 0.000 2.123 181 D HA -0.166 4.473 4.640 -0.000 0.000 0.196 181 D C 1.972 178.290 176.300 0.030 0.000 0.992 181 D CA 1.397 55.414 54.000 0.028 0.000 0.833 181 D CB -0.017 40.794 40.800 0.019 0.000 0.954 181 D HN 0.447 nan 8.370 nan 0.000 0.455 182 E N 0.252 120.466 120.200 0.023 0.000 2.400 182 E HA 0.174 4.524 4.350 -0.000 0.000 0.195 182 E C 0.660 177.270 176.600 0.017 0.000 1.012 182 E CA -0.030 56.381 56.400 0.019 0.000 0.875 182 E CB -0.117 29.590 29.700 0.011 0.000 0.859 182 E HN 0.111 nan 8.360 nan 0.000 0.498 183 A N 1.924 124.755 122.820 0.018 0.000 2.567 183 A HA 0.102 4.422 4.320 -0.000 0.000 0.240 183 A C 0.054 177.637 177.584 -0.002 0.000 1.053 183 A CA 0.562 52.599 52.037 -0.000 0.000 0.755 183 A CB -0.046 18.957 19.000 0.005 0.000 0.978 183 A HN -0.037 nan 8.150 nan 0.000 0.507 184 K N 1.287 121.651 120.400 -0.059 0.000 2.468 184 K HA 0.645 4.965 4.320 -0.000 0.000 0.252 184 K C 0.216 176.668 176.600 -0.246 0.000 0.932 184 K CA -0.011 56.225 56.287 -0.084 0.000 0.794 184 K CB 2.534 35.026 32.500 -0.013 0.000 1.241 184 K HN 0.928 nan 8.250 nan 0.000 0.428 185 G N 1.115 109.619 108.800 -0.493 0.000 3.021 185 G HA2 0.463 4.423 3.960 -0.000 0.000 0.290 185 G HA3 0.463 4.423 3.960 -0.000 0.000 0.290 185 G C -1.599 173.129 174.900 -0.288 0.000 1.291 185 G CA -0.446 44.317 45.100 -0.561 0.000 0.834 185 G HN 0.355 nan 8.290 nan 0.000 0.564 186 Q N -0.362 119.354 119.800 -0.140 0.000 2.337 186 Q HA 0.595 4.935 4.340 -0.000 0.000 0.270 186 Q C -0.470 175.689 176.000 0.266 0.000 1.043 186 Q CA -0.424 55.453 55.803 0.124 0.000 0.794 186 Q CB 2.165 30.931 28.738 0.047 0.000 1.281 186 Q HN 0.415 nan 8.270 nan 0.000 0.446 187 S N 3.580 119.490 115.700 0.350 0.000 3.065 187 S HA 0.409 4.879 4.470 -0.000 0.000 0.311 187 S C -0.234 174.440 174.600 0.123 0.000 1.204 187 S CA -0.260 58.084 58.200 0.240 0.000 1.040 187 S CB -0.940 62.322 63.200 0.102 0.000 1.436 187 S HN 0.495 nan 8.310 nan 0.000 0.532 188 I N 0.000 120.631 120.570 0.102 0.000 2.984 188 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 188 I CA 0.000 61.332 61.300 0.054 0.000 1.566 188 I CB 0.000 38.016 38.000 0.027 0.000 1.214 188 I HN 0.000 nan 8.210 nan 0.000 0.494