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 1k0o_1_B DATA FIRST_RESID 6 DATA SEQUENCE PQVELFVKAG SDGAKIGNCP FSQRLFMVLW LKGVTFNVTT VDTKRRTETV DATA SEQUENCE QKLCPGGELP FLLYGTEVHT DTNKIEEFLE AVLCXXRYPK LAALXXXSNT DATA SEQUENCE AGLDIFAKFS AYIKNSNPAL NDNLEKGLLK ALKVLDNYLT SPXXXXXXXX DATA SEQUENCE XXXXXXXXXX KFLDGNELTL ADCNLLPKLH IVQVVCKKYR GFTIPEAFRG DATA SEQUENCE VHRYLSNAYA REEFASTCPD DEEIELAYEQ VAKALK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 6 P HA 0.000 nan 4.420 nan 0.000 0.216 6 P C 0.000 177.194 177.300 -0.177 0.000 1.155 6 P CA 0.000 62.957 63.100 -0.239 0.000 0.800 6 P CB 0.000 31.316 31.700 -0.640 0.000 0.726 7 Q N 1.245 120.974 119.800 -0.118 0.000 2.398 7 Q HA 0.239 4.592 4.340 0.021 0.000 0.329 7 Q C -0.993 174.982 176.000 -0.042 0.000 1.079 7 Q CA 0.576 56.347 55.803 -0.055 0.000 1.041 7 Q CB 0.287 29.012 28.738 -0.022 0.000 1.084 7 Q HN 0.274 nan 8.270 nan 0.000 0.386 8 V N 5.254 125.177 119.914 0.015 0.000 2.443 8 V HA 0.337 4.470 4.120 0.021 0.000 0.293 8 V C -0.641 175.488 176.094 0.058 0.000 1.021 8 V CA -0.538 61.805 62.300 0.071 0.000 0.848 8 V CB 1.568 33.451 31.823 0.101 0.000 0.998 8 V HN 0.819 nan 8.190 nan 0.000 0.424 9 E N 3.759 123.982 120.200 0.039 0.000 2.216 9 E HA 0.534 4.897 4.350 0.021 0.000 0.260 9 E C -1.626 174.878 176.600 -0.160 0.000 0.880 9 E CA -0.827 55.501 56.400 -0.120 0.000 0.765 9 E CB 2.028 31.637 29.700 -0.152 0.000 1.174 9 E HN 0.578 nan 8.360 nan 0.000 0.417 10 L N 5.441 126.510 121.223 -0.256 0.000 2.275 10 L HA 0.468 4.821 4.340 0.021 0.000 0.288 10 L C -1.549 175.048 176.870 -0.456 0.000 1.046 10 L CA 0.010 54.704 54.840 -0.243 0.000 0.805 10 L CB 0.390 42.326 42.059 -0.204 0.000 1.193 10 L HN 0.458 nan 8.230 nan 0.000 0.426 11 F N 5.477 125.131 119.950 -0.493 0.000 2.415 11 F HA 0.601 5.141 4.527 0.022 0.000 0.348 11 F C 0.302 175.915 175.800 -0.312 0.000 1.119 11 F CA -0.411 57.271 58.000 -0.530 0.000 1.069 11 F CB 1.594 39.911 39.000 -1.138 0.000 1.124 11 F HN 0.413 nan 8.300 nan 0.000 0.472 12 V N 0.296 120.190 119.914 -0.032 0.000 3.155 12 V HA 0.563 4.695 4.120 0.021 0.000 0.313 12 V C -0.664 175.475 176.094 0.075 0.000 1.162 12 V CA -1.448 60.870 62.300 0.031 0.000 1.048 12 V CB 1.821 33.656 31.823 0.019 0.000 1.092 12 V HN 0.630 nan 8.190 nan 0.000 0.447 13 K N 1.368 121.828 120.400 0.100 0.000 2.379 13 K HA 0.607 4.940 4.320 0.021 0.000 0.284 13 K C 0.258 176.910 176.600 0.088 0.000 1.044 13 K CA 0.311 56.660 56.287 0.104 0.000 0.974 13 K CB 0.912 33.482 32.500 0.118 0.000 0.962 13 K HN 1.121 nan 8.250 nan 0.000 0.474 14 A N 3.229 126.097 122.820 0.080 0.000 2.313 14 A HA 0.462 4.794 4.320 0.021 0.000 0.261 14 A C 0.526 178.153 177.584 0.072 0.000 1.090 14 A CA 0.023 52.101 52.037 0.068 0.000 0.807 14 A CB 0.708 19.744 19.000 0.061 0.000 1.055 14 A HN 0.884 nan 8.150 nan 0.000 0.492 15 G N -0.766 108.074 108.800 0.067 0.000 2.574 15 G HA2 0.373 4.345 3.960 0.021 0.000 0.248 15 G HA3 0.373 4.345 3.960 0.021 0.000 0.248 15 G C 1.272 176.209 174.900 0.061 0.000 1.422 15 G CA 0.540 45.682 45.100 0.070 0.000 1.051 15 G HN 1.403 nan 8.290 nan 0.000 0.560 16 S N -0.481 115.256 115.700 0.061 0.000 2.469 16 S HA -0.131 4.351 4.470 0.021 0.000 0.238 16 S C 1.275 175.902 174.600 0.045 0.000 0.998 16 S CA 1.870 60.102 58.200 0.054 0.000 0.957 16 S CB -0.157 63.077 63.200 0.057 0.000 0.764 16 S HN 0.616 nan 8.310 nan 0.000 0.514 17 D N -0.334 120.093 120.400 0.044 0.000 2.395 17 D HA 0.264 4.917 4.640 0.021 0.000 0.213 17 D C 1.262 177.583 176.300 0.036 0.000 1.110 17 D CA 0.322 54.344 54.000 0.037 0.000 0.835 17 D CB -0.520 40.301 40.800 0.034 0.000 0.965 17 D HN 0.505 nan 8.370 nan 0.000 0.505 18 G N -0.239 108.586 108.800 0.041 0.000 2.153 18 G HA2 -0.214 3.758 3.960 0.021 0.000 0.252 18 G HA3 -0.214 3.758 3.960 0.021 0.000 0.252 18 G C 0.831 175.755 174.900 0.040 0.000 0.994 18 G CA 0.550 45.675 45.100 0.042 0.000 0.698 18 G HN 0.906 nan 8.290 nan 0.000 0.521 19 A N -0.751 122.091 122.820 0.038 0.000 1.780 19 A HA 0.591 4.923 4.320 0.021 0.000 0.208 19 A C 1.154 178.757 177.584 0.031 0.000 1.761 19 A CA 1.331 53.386 52.037 0.031 0.000 1.183 19 A CB 0.192 19.207 19.000 0.024 0.000 1.162 19 A HN 0.968 nan 8.150 nan 0.000 0.472 20 K N 0.499 120.922 120.400 0.039 0.000 2.138 20 K HA 0.559 4.892 4.320 0.021 0.000 0.251 20 K C -0.596 176.039 176.600 0.059 0.000 1.015 20 K CA -0.495 55.819 56.287 0.046 0.000 0.917 20 K CB 0.735 33.265 32.500 0.050 0.000 1.021 20 K HN 0.228 nan 8.250 nan 0.000 0.485 21 I N 1.908 122.521 120.570 0.073 0.000 2.683 21 I HA -0.018 4.164 4.170 0.021 0.000 0.286 21 I C 0.979 177.152 176.117 0.093 0.000 1.175 21 I CA 0.265 61.620 61.300 0.092 0.000 1.429 21 I CB 0.354 38.435 38.000 0.134 0.000 1.371 21 I HN 0.818 nan 8.210 nan 0.000 0.569 22 G N 5.392 114.250 108.800 0.097 0.000 2.532 22 G HA2 0.099 4.072 3.960 0.021 0.000 0.291 22 G HA3 0.099 4.072 3.960 0.021 0.000 0.291 22 G C -0.351 174.619 174.900 0.118 0.000 1.349 22 G CA -0.674 44.487 45.100 0.102 0.000 1.038 22 G HN 0.722 nan 8.290 nan 0.000 0.518 23 N N -1.275 117.504 118.700 0.132 0.000 2.452 23 N HA 0.216 4.969 4.740 0.021 0.000 0.266 23 N C -1.319 174.279 175.510 0.147 0.000 1.175 23 N CA 0.070 53.213 53.050 0.155 0.000 0.945 23 N CB 0.773 39.381 38.487 0.202 0.000 1.063 23 N HN 0.422 nan 8.380 nan 0.000 0.472 24 C N 7.294 126.669 119.300 0.124 0.000 3.072 24 C HA 0.271 4.744 4.460 0.021 0.000 0.400 24 C C -1.977 173.012 174.990 -0.002 0.000 1.075 24 C CA -1.052 58.032 59.018 0.111 0.000 1.272 24 C CB 1.043 28.888 27.740 0.174 0.000 1.670 24 C HN 0.636 nan 8.230 nan 0.000 0.516 25 P HA 0.000 nan 4.420 nan 0.000 0.221 25 P C 1.272 178.349 177.300 -0.371 0.000 1.150 25 P CA 1.364 64.236 63.100 -0.381 0.000 0.800 25 P CB 0.004 31.277 31.700 -0.712 0.000 0.787 26 F N 0.378 120.337 119.950 0.015 0.000 2.163 26 F HA -0.062 4.478 4.527 0.021 0.000 0.297 26 F C 2.580 178.412 175.800 0.053 0.000 1.094 26 F CA 1.126 59.140 58.000 0.024 0.000 1.290 26 F CB -1.638 37.380 39.000 0.029 0.000 1.017 26 F HN -0.131 nan 8.300 nan 0.000 0.483 27 S N -0.273 115.562 115.700 0.225 0.000 2.353 27 S HA -0.285 4.198 4.470 0.021 0.000 0.222 27 S C 2.050 176.764 174.600 0.191 0.000 1.035 27 S CA 1.508 59.816 58.200 0.179 0.000 1.025 27 S CB -0.535 62.763 63.200 0.163 0.000 0.902 27 S HN 0.446 nan 8.310 nan 0.000 0.440 28 Q N 1.102 120.989 119.800 0.145 0.000 2.084 28 Q HA -0.176 4.176 4.340 0.021 0.000 0.202 28 Q C 2.354 178.423 176.000 0.115 0.000 0.978 28 Q CA 1.375 57.257 55.803 0.130 0.000 0.844 28 Q CB -0.117 28.634 28.738 0.022 0.000 0.898 28 Q HN 0.458 nan 8.270 nan 0.000 0.426 29 R N 0.119 120.660 120.500 0.069 0.000 2.094 29 R HA -0.189 4.163 4.340 0.021 0.000 0.239 29 R C 2.252 178.603 176.300 0.086 0.000 1.137 29 R CA 1.827 57.960 56.100 0.055 0.000 0.943 29 R CB -0.429 29.895 30.300 0.040 0.000 0.850 29 R HN 0.345 nan 8.270 nan 0.000 0.433 30 L N -0.218 121.071 121.223 0.110 0.000 2.083 30 L HA -0.156 4.196 4.340 0.021 0.000 0.209 30 L C 2.528 179.460 176.870 0.104 0.000 1.083 30 L CA 1.361 56.247 54.840 0.077 0.000 0.752 30 L CB -0.541 41.554 42.059 0.061 0.000 0.899 30 L HN 0.299 nan 8.230 nan 0.000 0.433 31 F N 0.348 120.299 119.950 0.003 0.000 2.161 31 F HA -0.296 4.242 4.527 0.020 0.000 0.300 31 F C 2.546 178.427 175.800 0.135 0.000 1.089 31 F CA 1.085 59.122 58.000 0.062 0.000 1.282 31 F CB 0.122 39.206 39.000 0.140 0.000 1.010 31 F HN 0.037 nan 8.300 nan 0.000 0.485 32 M N -0.562 119.185 119.600 0.245 0.000 2.123 32 M HA -0.189 4.304 4.480 0.021 0.000 0.263 32 M C 2.032 178.404 176.300 0.119 0.000 1.069 32 M CA 1.105 56.489 55.300 0.140 0.000 1.133 32 M CB -0.486 32.123 32.600 0.016 0.000 1.356 32 M HN 0.001 nan 8.290 nan 0.000 0.415 33 V N 1.092 121.038 119.914 0.054 0.000 2.332 33 V HA -0.269 3.864 4.120 0.021 0.000 0.248 33 V C 2.238 178.315 176.094 -0.027 0.000 1.055 33 V CA 1.704 64.004 62.300 0.001 0.000 1.038 33 V CB -0.637 31.172 31.823 -0.024 0.000 0.651 33 V HN 0.476 nan 8.190 nan 0.000 0.450 34 L N -1.643 119.519 121.223 -0.102 0.000 2.291 34 L HA -0.137 4.216 4.340 0.021 0.000 0.214 34 L C 2.310 179.137 176.870 -0.072 0.000 1.120 34 L CA 1.036 55.695 54.840 -0.301 0.000 0.799 34 L CB -0.433 41.095 42.059 -0.885 0.000 0.925 34 L HN 0.506 nan 8.230 nan 0.000 0.446 35 W N 0.454 121.749 121.300 -0.007 0.000 2.480 35 W HA -0.094 4.572 4.660 0.010 0.000 0.299 35 W C 2.136 178.692 176.519 0.061 0.000 1.187 35 W CA 0.729 58.160 57.345 0.143 0.000 1.347 35 W CB -0.295 29.246 29.460 0.135 0.000 1.121 35 W HN 0.080 nan 8.180 nan 0.000 0.533 36 L N 1.855 123.243 121.223 0.274 0.000 2.131 36 L HA -0.166 4.187 4.340 0.021 0.000 0.210 36 L C 2.300 179.246 176.870 0.126 0.000 1.092 36 L CA 1.784 56.707 54.840 0.138 0.000 0.759 36 L CB -0.705 41.374 42.059 0.032 0.000 0.903 36 L HN -0.295 nan 8.230 nan 0.000 0.435 37 K N -0.302 120.145 120.400 0.079 0.000 2.155 37 K HA 0.096 4.428 4.320 0.021 0.000 0.203 37 K C 1.479 178.161 176.600 0.138 0.000 1.052 37 K CA 0.930 57.234 56.287 0.028 0.000 0.948 37 K CB -0.505 31.892 32.500 -0.171 0.000 0.728 37 K HN 0.481 nan 8.250 nan 0.000 0.448 38 G N 1.020 109.919 108.800 0.164 0.000 2.141 38 G HA2 -0.225 3.748 3.960 0.021 0.000 0.242 38 G HA3 -0.225 3.748 3.960 0.021 0.000 0.242 38 G C 0.258 175.286 174.900 0.214 0.000 0.982 38 G CA 0.300 45.532 45.100 0.220 0.000 0.662 38 G HN 0.110 nan 8.290 nan 0.000 0.527 39 V N 0.698 120.684 119.914 0.119 0.000 3.133 39 V HA 0.512 4.645 4.120 0.021 0.000 0.305 39 V C 1.291 177.506 176.094 0.202 0.000 1.084 39 V CA 0.353 62.725 62.300 0.120 0.000 1.089 39 V CB 1.432 33.211 31.823 -0.074 0.000 1.073 39 V HN 0.297 nan 8.190 nan 0.000 0.477 40 T N 4.893 119.542 114.554 0.160 0.000 2.832 40 T HA 0.561 4.923 4.350 0.021 0.000 0.296 40 T C -0.532 174.287 174.700 0.200 0.000 0.968 40 T CA 0.244 62.415 62.100 0.118 0.000 1.107 40 T CB -0.204 68.689 68.868 0.041 0.000 0.916 40 T HN 0.566 nan 8.240 nan 0.000 0.517 41 F N 1.064 120.941 119.950 -0.123 0.000 2.741 41 F HA 0.668 5.206 4.527 0.018 0.000 0.313 41 F C -1.215 174.464 175.800 -0.202 0.000 1.153 41 F CA -1.355 56.554 58.000 -0.150 0.000 0.931 41 F CB 1.501 40.410 39.000 -0.152 0.000 1.335 41 F HN 0.236 nan 8.300 nan 0.000 0.460 42 N N 0.547 119.137 118.700 -0.184 0.000 2.265 42 N HA 0.669 5.421 4.740 0.021 0.000 0.300 42 N C -1.845 173.475 175.510 -0.317 0.000 1.148 42 N CA -0.582 52.262 53.050 -0.344 0.000 0.772 42 N CB 2.880 41.209 38.487 -0.262 0.000 1.434 42 N HN 0.506 nan 8.380 nan 0.000 0.481 43 V N 1.096 120.762 119.914 -0.414 0.000 2.487 43 V HA 0.459 4.592 4.120 0.021 0.000 0.298 43 V C -0.242 175.616 176.094 -0.393 0.000 1.028 43 V CA -0.403 61.630 62.300 -0.445 0.000 0.860 43 V CB 1.768 33.233 31.823 -0.596 0.000 0.991 43 V HN 0.617 nan 8.190 nan 0.000 0.427 44 T N 2.938 117.205 114.554 -0.478 0.000 2.809 44 T HA 0.443 4.806 4.350 0.021 0.000 0.284 44 T C 0.131 174.710 174.700 -0.202 0.000 0.992 44 T CA -0.481 61.396 62.100 -0.372 0.000 0.957 44 T CB 1.380 69.884 68.868 -0.606 0.000 0.942 44 T HN 0.874 nan 8.240 nan 0.000 0.439 45 T N 0.291 114.798 114.554 -0.079 0.000 2.897 45 T HA 0.564 4.926 4.350 0.021 0.000 0.294 45 T C 0.312 175.054 174.700 0.071 0.000 1.004 45 T CA -0.805 61.296 62.100 0.001 0.000 1.106 45 T CB 0.660 69.538 68.868 0.017 0.000 0.949 45 T HN 0.509 nan 8.240 nan 0.000 0.520 46 V N -0.135 119.843 119.914 0.107 0.000 2.409 46 V HA 0.551 4.684 4.120 0.021 0.000 0.291 46 V C -0.584 175.571 176.094 0.103 0.000 1.020 46 V CA -1.075 61.310 62.300 0.141 0.000 0.848 46 V CB 1.401 33.346 31.823 0.204 0.000 0.990 46 V HN 0.927 nan 8.190 nan 0.000 0.430 47 D N 3.920 124.372 120.400 0.087 0.000 2.280 47 D HA 0.270 4.922 4.640 0.021 0.000 0.243 47 D C 1.384 177.724 176.300 0.067 0.000 1.129 47 D CA 0.497 54.538 54.000 0.069 0.000 0.848 47 D CB 2.253 43.087 40.800 0.056 0.000 1.107 47 D HN 0.891 nan 8.370 nan 0.000 0.471 48 T N 1.252 115.843 114.554 0.062 0.000 3.023 48 T HA -0.032 4.330 4.350 0.021 0.000 0.266 48 T C 1.336 176.059 174.700 0.039 0.000 1.093 48 T CA 0.713 62.846 62.100 0.054 0.000 1.129 48 T CB -0.025 68.875 68.868 0.052 0.000 0.899 48 T HN 0.335 nan 8.240 nan 0.000 0.491 49 K N 0.763 121.184 120.400 0.036 0.000 2.459 49 K HA 0.173 4.505 4.320 0.021 0.000 0.193 49 K C 0.485 177.101 176.600 0.026 0.000 1.030 49 K CA 0.322 56.625 56.287 0.027 0.000 1.026 49 K CB 0.246 32.761 32.500 0.025 0.000 0.809 49 K HN 0.321 nan 8.250 nan 0.000 0.504 50 R N 1.169 121.689 120.500 0.033 0.000 2.837 50 R HA 0.192 4.545 4.340 0.021 0.000 0.245 50 R C -0.935 175.390 176.300 0.041 0.000 1.712 50 R CA -0.290 55.829 56.100 0.032 0.000 1.539 50 R CB 0.906 31.225 30.300 0.032 0.000 1.490 50 R HN -0.031 nan 8.270 nan 0.000 0.667 51 R N 0.709 121.233 120.500 0.040 0.000 2.531 51 R HA 0.225 4.578 4.340 0.021 0.000 0.273 51 R C 0.699 177.025 176.300 0.044 0.000 1.070 51 R CA -0.261 55.870 56.100 0.052 0.000 1.112 51 R CB 0.766 31.093 30.300 0.045 0.000 1.049 51 R HN 0.228 nan 8.270 nan 0.000 0.508 52 T N -1.852 112.739 114.554 0.061 0.000 2.868 52 T HA 0.082 4.444 4.350 0.021 0.000 0.292 52 T C 1.030 175.748 174.700 0.031 0.000 1.028 52 T CA -0.745 61.387 62.100 0.053 0.000 1.059 52 T CB 1.116 70.032 68.868 0.080 0.000 0.991 52 T HN 0.554 nan 8.240 nan 0.000 0.531 53 E N 0.710 120.924 120.200 0.022 0.000 2.110 53 E HA -0.124 4.238 4.350 0.021 0.000 0.193 53 E C 2.132 178.731 176.600 -0.001 0.000 0.988 53 E CA 1.479 57.882 56.400 0.006 0.000 0.804 53 E CB -0.325 29.378 29.700 0.007 0.000 0.745 53 E HN 0.741 nan 8.360 nan 0.000 0.458 54 T N 0.624 115.190 114.554 0.020 0.000 2.746 54 T HA -0.109 4.254 4.350 0.021 0.000 0.267 54 T C 2.051 176.736 174.700 -0.025 0.000 1.039 54 T CA 0.907 63.019 62.100 0.019 0.000 1.142 54 T CB -0.069 68.841 68.868 0.071 0.000 0.866 54 T HN -0.013 nan 8.240 nan 0.000 0.444 55 V N 1.341 121.246 119.914 -0.015 0.000 2.453 55 V HA -0.139 3.994 4.120 0.021 0.000 0.247 55 V C 2.534 178.551 176.094 -0.128 0.000 1.048 55 V CA 1.475 63.728 62.300 -0.078 0.000 1.049 55 V CB -0.585 31.259 31.823 0.034 0.000 0.672 55 V HN 0.497 nan 8.190 nan 0.000 0.457 56 Q N -0.231 119.525 119.800 -0.073 0.000 2.124 56 Q HA -0.205 4.147 4.340 0.021 0.000 0.202 56 Q C 2.273 178.205 176.000 -0.114 0.000 0.977 56 Q CA 1.433 57.185 55.803 -0.086 0.000 0.850 56 Q CB -0.136 28.574 28.738 -0.046 0.000 0.901 56 Q HN 0.595 nan 8.270 nan 0.000 0.429 57 K N -0.015 120.326 120.400 -0.099 0.000 2.116 57 K HA -0.077 4.255 4.320 0.021 0.000 0.203 57 K C 1.910 178.421 176.600 -0.148 0.000 1.052 57 K CA 0.520 56.747 56.287 -0.100 0.000 0.952 57 K CB 0.015 32.477 32.500 -0.063 0.000 0.729 57 K HN 0.036 nan 8.250 nan 0.000 0.446 58 L N 0.332 121.443 121.223 -0.188 0.000 2.093 58 L HA -0.097 4.256 4.340 0.021 0.000 0.208 58 L C 0.837 177.427 176.870 -0.467 0.000 1.085 58 L CA 1.262 55.943 54.840 -0.264 0.000 0.755 58 L CB 0.164 42.070 42.059 -0.254 0.000 0.904 58 L HN 0.220 nan 8.230 nan 0.000 0.435 59 C N 0.122 119.093 119.300 -0.548 0.000 3.328 59 C HA 0.429 4.902 4.460 0.021 0.000 0.230 59 C C -1.307 173.472 174.990 -0.351 0.000 1.232 59 C CA -1.397 57.230 59.018 -0.652 0.000 1.431 59 C CB -0.182 26.799 27.740 -1.265 0.000 1.818 59 C HN 0.205 nan 8.230 nan 0.000 0.484 60 P HA 0.012 nan 4.420 nan 0.000 0.217 60 P C 1.593 178.815 177.300 -0.130 0.000 1.150 60 P CA 1.888 64.894 63.100 -0.156 0.000 0.832 60 P CB 0.118 31.740 31.700 -0.129 0.000 0.787 61 G N -1.306 107.408 108.800 -0.142 0.000 2.464 61 G HA2 0.176 4.148 3.960 0.021 0.000 0.217 61 G HA3 0.176 4.148 3.960 0.021 0.000 0.217 61 G C 1.103 175.950 174.900 -0.088 0.000 1.138 61 G CA 0.646 45.684 45.100 -0.104 0.000 0.793 61 G HN 0.457 nan 8.290 nan 0.000 0.539 62 G N -0.319 108.413 108.800 -0.113 0.000 2.134 62 G HA2 -0.195 3.777 3.960 0.021 0.000 0.209 62 G HA3 -0.195 3.777 3.960 0.021 0.000 0.209 62 G C -0.112 174.776 174.900 -0.019 0.000 0.993 62 G CA 0.073 45.138 45.100 -0.059 0.000 0.669 62 G HN 0.503 nan 8.290 nan 0.000 0.519 63 E N -0.124 120.049 120.200 -0.045 0.000 2.376 63 E HA 0.595 4.957 4.350 0.021 0.000 0.266 63 E C 0.579 177.270 176.600 0.151 0.000 1.009 63 E CA 0.481 56.890 56.400 0.016 0.000 0.902 63 E CB 0.757 30.448 29.700 -0.014 0.000 0.972 63 E HN 0.433 nan 8.360 nan 0.000 0.439 64 L N 4.557 125.870 121.223 0.149 0.000 2.455 64 L HA 0.475 4.828 4.340 0.021 0.000 0.264 64 L C -2.176 174.777 176.870 0.139 0.000 0.968 64 L CA -2.169 52.796 54.840 0.208 0.000 0.827 64 L CB 2.000 44.171 42.059 0.187 0.000 1.317 64 L HN 0.492 nan 8.230 nan 0.000 0.407 65 P HA 0.403 nan 4.420 nan 0.000 0.274 65 P C -1.260 176.171 177.300 0.218 0.000 1.256 65 P CA -0.161 63.027 63.100 0.146 0.000 0.795 65 P CB 0.793 32.560 31.700 0.113 0.000 1.038 66 F N -1.238 118.782 119.950 0.117 0.000 2.626 66 F HA 0.670 5.210 4.527 0.022 0.000 0.311 66 F C -1.936 173.963 175.800 0.165 0.000 1.088 66 F CA -1.566 56.488 58.000 0.091 0.000 0.949 66 F CB 1.033 40.045 39.000 0.019 0.000 1.322 66 F HN 0.120 nan 8.300 nan 0.000 0.461 67 L N 3.323 124.726 121.223 0.300 0.000 2.325 67 L HA 0.638 4.990 4.340 0.021 0.000 0.281 67 L C -1.546 175.531 176.870 0.344 0.000 1.004 67 L CA -0.838 54.126 54.840 0.206 0.000 0.823 67 L CB 1.502 43.611 42.059 0.084 0.000 1.236 67 L HN 0.812 nan 8.230 nan 0.000 0.415 68 L N 5.864 127.305 121.223 0.364 0.000 2.260 68 L HA 0.373 4.725 4.340 0.021 0.000 0.289 68 L C -1.458 175.589 176.870 0.296 0.000 1.057 68 L CA 0.024 55.081 54.840 0.363 0.000 0.811 68 L CB 0.715 43.028 42.059 0.424 0.000 1.184 68 L HN 0.639 nan 8.230 nan 0.000 0.429 69 Y N 6.383 126.782 120.300 0.165 0.000 2.464 69 Y HA 0.582 5.143 4.550 0.020 0.000 0.326 69 Y C 0.823 176.810 175.900 0.145 0.000 0.969 69 Y CA 0.262 58.446 58.100 0.140 0.000 1.270 69 Y CB 0.692 39.237 38.460 0.141 0.000 1.103 69 Y HN 0.910 nan 8.280 nan 0.000 0.491 70 G N 3.455 112.133 108.800 -0.203 0.000 2.601 70 G HA2 -0.435 3.538 3.960 0.021 0.000 0.306 70 G HA3 -0.435 3.538 3.960 0.021 0.000 0.306 70 G C 0.906 175.812 174.900 0.011 0.000 1.172 70 G CA 0.803 45.814 45.100 -0.149 0.000 0.966 70 G HN 0.824 nan 8.290 nan 0.000 0.542 71 T N 1.493 116.076 114.554 0.047 0.000 3.023 71 T HA 0.376 4.738 4.350 0.021 0.000 0.253 71 T C 0.551 175.305 174.700 0.090 0.000 1.038 71 T CA 1.322 63.460 62.100 0.064 0.000 0.962 71 T CB -0.135 68.758 68.868 0.042 0.000 1.018 71 T HN 0.542 nan 8.240 nan 0.000 0.521 72 E N 1.013 121.306 120.200 0.155 0.000 2.175 72 E HA 0.514 4.876 4.350 0.021 0.000 0.278 72 E C -1.126 175.594 176.600 0.200 0.000 0.969 72 E CA -0.663 55.816 56.400 0.133 0.000 0.796 72 E CB 2.371 32.157 29.700 0.142 0.000 1.104 72 E HN 0.057 nan 8.360 nan 0.000 0.395 73 V N 3.655 123.615 119.914 0.077 0.000 2.483 73 V HA 0.230 4.363 4.120 0.021 0.000 0.295 73 V C -0.233 175.877 176.094 0.027 0.000 1.035 73 V CA -0.654 61.735 62.300 0.148 0.000 0.896 73 V CB 1.113 32.952 31.823 0.028 0.000 0.986 73 V HN 0.671 nan 8.190 nan 0.000 0.447 74 H N 2.537 121.589 119.070 -0.030 0.000 2.524 74 H HA 0.397 4.967 4.556 0.022 0.000 0.353 74 H C 0.147 175.476 175.328 0.002 0.000 1.136 74 H CA -0.113 55.874 56.048 -0.102 0.000 1.193 74 H CB 2.277 31.888 29.762 -0.251 0.000 1.558 74 H HN 0.747 nan 8.280 nan 0.000 0.515 75 T N -1.767 112.830 114.554 0.073 0.000 3.043 75 T HA 0.001 4.363 4.350 0.021 0.000 0.272 75 T C 0.246 174.970 174.700 0.040 0.000 0.990 75 T CA -0.297 61.844 62.100 0.069 0.000 0.897 75 T CB 0.496 69.357 68.868 -0.011 0.000 1.111 75 T HN 0.453 nan 8.240 nan 0.000 0.529 76 D N 1.338 121.753 120.400 0.025 0.000 2.280 76 D HA 0.274 4.927 4.640 0.021 0.000 0.236 76 D C 0.726 177.037 176.300 0.018 0.000 1.082 76 D CA -0.116 53.884 54.000 0.000 0.000 0.834 76 D CB 2.224 43.017 40.800 -0.011 0.000 1.100 76 D HN -0.041 nan 8.370 nan 0.000 0.486 77 T N 3.366 117.918 114.554 -0.004 0.000 2.635 77 T HA -0.172 4.191 4.350 0.021 0.000 0.267 77 T C 1.563 176.296 174.700 0.055 0.000 1.040 77 T CA 1.106 63.231 62.100 0.041 0.000 1.156 77 T CB -0.050 68.854 68.868 0.060 0.000 0.863 77 T HN 0.473 nan 8.240 nan 0.000 0.430 78 N N 1.082 119.805 118.700 0.039 0.000 2.069 78 N HA -0.071 4.682 4.740 0.021 0.000 0.191 78 N C 1.868 177.408 175.510 0.049 0.000 1.031 78 N CA 1.142 54.219 53.050 0.045 0.000 0.852 78 N CB -0.237 38.269 38.487 0.032 0.000 1.018 78 N HN 0.467 nan 8.380 nan 0.000 0.423 79 K N 0.587 121.013 120.400 0.045 0.000 2.097 79 K HA 0.005 4.337 4.320 0.021 0.000 0.206 79 K C 2.139 178.800 176.600 0.102 0.000 1.049 79 K CA 0.694 57.020 56.287 0.064 0.000 0.933 79 K CB -0.132 32.393 32.500 0.043 0.000 0.717 79 K HN 0.178 nan 8.250 nan 0.000 0.442 80 I N 1.111 121.731 120.570 0.084 0.000 2.226 80 I HA -0.277 3.905 4.170 0.021 0.000 0.245 80 I C 2.631 178.814 176.117 0.110 0.000 1.100 80 I CA 1.281 62.633 61.300 0.086 0.000 1.374 80 I CB -0.207 37.826 38.000 0.055 0.000 1.057 80 I HN 0.269 nan 8.210 nan 0.000 0.413 81 E N 1.232 121.476 120.200 0.072 0.000 2.051 81 E HA -0.255 4.107 4.350 0.021 0.000 0.192 81 E C 2.027 178.649 176.600 0.036 0.000 0.991 81 E CA 1.441 57.867 56.400 0.042 0.000 0.799 81 E CB 0.035 29.757 29.700 0.037 0.000 0.748 81 E HN 0.484 nan 8.360 nan 0.000 0.449 82 E N -0.119 120.116 120.200 0.059 0.000 2.085 82 E HA -0.211 4.152 4.350 0.021 0.000 0.194 82 E C 1.876 178.509 176.600 0.054 0.000 0.994 82 E CA 1.294 57.724 56.400 0.049 0.000 0.801 82 E CB -0.313 29.425 29.700 0.063 0.000 0.743 82 E HN 0.316 nan 8.360 nan 0.000 0.453 83 F N 1.496 121.410 119.950 -0.059 0.000 2.069 83 F HA -0.187 4.353 4.527 0.022 0.000 0.298 83 F C 1.873 177.582 175.800 -0.151 0.000 1.113 83 F CA 1.420 59.361 58.000 -0.098 0.000 1.214 83 F CB -0.205 38.722 39.000 -0.122 0.000 0.978 83 F HN -0.095 nan 8.300 nan 0.000 0.474 84 L N -0.063 121.039 121.223 -0.201 0.000 2.093 84 L HA -0.169 4.184 4.340 0.021 0.000 0.208 84 L C 2.413 179.118 176.870 -0.276 0.000 1.085 84 L CA 1.626 56.260 54.840 -0.343 0.000 0.755 84 L CB -0.764 41.195 42.059 -0.168 0.000 0.904 84 L HN 0.196 nan 8.230 nan 0.000 0.435 85 E N 0.602 120.707 120.200 -0.158 0.000 2.072 85 E HA -0.164 4.199 4.350 0.021 0.000 0.191 85 E C 2.126 178.654 176.600 -0.121 0.000 0.985 85 E CA 1.444 57.778 56.400 -0.110 0.000 0.801 85 E CB -0.040 29.628 29.700 -0.055 0.000 0.750 85 E HN 0.353 nan 8.360 nan 0.000 0.452 86 A N -0.267 122.467 122.820 -0.144 0.000 1.968 86 A HA -0.035 4.298 4.320 0.021 0.000 0.217 86 A C 2.308 179.783 177.584 -0.180 0.000 1.169 86 A CA 1.288 53.250 52.037 -0.125 0.000 0.638 86 A CB -0.227 18.721 19.000 -0.086 0.000 0.812 86 A HN 0.194 nan 8.150 nan 0.000 0.446 87 V N -0.426 119.278 119.914 -0.350 0.000 3.052 87 V HA 0.099 4.232 4.120 0.021 0.000 0.254 87 V C 0.648 176.618 176.094 -0.206 0.000 1.100 87 V CA 0.759 62.835 62.300 -0.373 0.000 1.112 87 V CB -0.362 30.983 31.823 -0.797 0.000 0.738 87 V HN 0.432 nan 8.190 nan 0.000 0.469 88 L N 1.676 122.777 121.223 -0.204 0.000 2.356 88 L HA 0.435 4.787 4.340 0.021 0.000 0.264 88 L C -0.302 176.614 176.870 0.076 0.000 1.029 88 L CA -0.354 54.435 54.840 -0.084 0.000 0.897 88 L CB 0.720 42.499 42.059 -0.466 0.000 1.256 88 L HN 0.375 nan 8.230 nan 0.000 0.444 93 Y N 2.793 123.095 120.300 0.003 0.000 2.457 93 Y HA 0.598 5.160 4.550 0.020 0.000 0.333 93 Y C -2.161 173.739 175.900 -0.000 0.000 1.119 93 Y CA -2.794 55.308 58.100 0.004 0.000 1.143 93 Y CB 0.662 39.118 38.460 -0.007 0.000 1.230 93 Y HN 0.089 nan 8.280 nan 0.000 0.469 94 P HA 0.120 nan 4.420 nan 0.000 0.279 94 P C -0.877 176.462 177.300 0.065 0.000 1.239 94 P CA -0.798 62.356 63.100 0.090 0.000 0.789 94 P CB 1.008 32.753 31.700 0.076 0.000 0.933 95 K N 3.457 123.883 120.400 0.042 0.000 2.379 95 K HA 0.146 4.478 4.320 0.021 0.000 0.284 95 K C -0.033 176.578 176.600 0.018 0.000 1.044 95 K CA -0.047 56.254 56.287 0.024 0.000 0.974 95 K CB 0.090 32.602 32.500 0.019 0.000 0.962 95 K HN 0.484 nan 8.250 nan 0.000 0.474 96 L N 3.179 124.406 121.223 0.007 0.000 2.766 96 L HA 0.236 4.589 4.340 0.021 0.000 0.242 96 L C 0.675 177.544 176.870 -0.001 0.000 1.136 96 L CA -0.407 54.433 54.840 0.001 0.000 0.933 96 L CB 0.596 42.649 42.059 -0.010 0.000 1.241 96 L HN 0.645 nan 8.230 nan 0.000 0.522 97 A N 1.209 124.029 122.820 0.001 0.000 2.498 97 A HA 0.536 4.869 4.320 0.021 0.000 0.239 97 A C 0.708 178.298 177.584 0.009 0.000 1.068 97 A CA 0.120 52.158 52.037 0.002 0.000 0.766 97 A CB 0.208 19.209 19.000 0.002 0.000 1.003 97 A HN 0.252 nan 8.150 nan 0.000 0.497 98 A N 1.930 124.756 122.820 0.010 0.000 2.425 98 A HA 0.525 4.858 4.320 0.021 0.000 0.242 98 A C 0.257 177.853 177.584 0.020 0.000 1.077 98 A CA -0.134 51.915 52.037 0.019 0.000 0.781 98 A CB -0.165 18.846 19.000 0.018 0.000 1.020 98 A HN 0.837 nan 8.150 nan 0.000 0.494 104 N N 2.275 120.920 118.700 -0.092 0.000 2.467 104 N HA -0.015 4.737 4.740 0.021 0.000 0.184 104 N C 1.060 176.523 175.510 -0.078 0.000 1.106 104 N CA 1.524 54.537 53.050 -0.062 0.000 0.892 104 N CB -0.337 38.131 38.487 -0.032 0.000 0.969 104 N HN 0.591 nan 8.380 nan 0.000 0.454 105 T N -3.978 110.498 114.554 -0.130 0.000 2.969 105 T HA 0.461 4.824 4.350 0.021 0.000 0.250 105 T C 0.896 175.496 174.700 -0.167 0.000 1.021 105 T CA 0.007 62.035 62.100 -0.120 0.000 1.003 105 T CB -0.121 68.683 68.868 -0.106 0.000 1.040 105 T HN 0.300 nan 8.240 nan 0.000 0.492 106 A N 1.228 123.871 122.820 -0.295 0.000 2.548 106 A HA 0.517 4.849 4.320 0.021 0.000 0.247 106 A C 1.743 179.228 177.584 -0.165 0.000 1.067 106 A CA 0.376 52.208 52.037 -0.342 0.000 0.757 106 A CB -1.196 17.404 19.000 -0.665 0.000 0.996 106 A HN 1.533 nan 8.150 nan 0.000 0.504 107 G N 1.474 110.212 108.800 -0.104 0.000 2.168 107 G HA2 -0.271 3.702 3.960 0.021 0.000 0.263 107 G HA3 -0.271 3.702 3.960 0.021 0.000 0.263 107 G C 0.693 175.597 174.900 0.008 0.000 0.977 107 G CA 0.575 45.656 45.100 -0.032 0.000 0.659 107 G HN 0.810 nan 8.290 nan 0.000 0.533 108 L N 0.756 121.976 121.223 -0.006 0.000 2.275 108 L HA 0.042 4.395 4.340 0.021 0.000 0.215 108 L C 2.397 179.310 176.870 0.073 0.000 1.119 108 L CA 1.538 56.395 54.840 0.030 0.000 0.790 108 L CB -0.306 41.759 42.059 0.011 0.000 0.919 108 L HN 0.462 nan 8.230 nan 0.000 0.443 109 D N -0.387 120.047 120.400 0.058 0.000 2.340 109 D HA -0.077 4.576 4.640 0.021 0.000 0.220 109 D C 1.896 178.262 176.300 0.109 0.000 1.039 109 D CA 0.340 54.387 54.000 0.079 0.000 0.866 109 D CB -0.129 40.698 40.800 0.045 0.000 0.913 109 D HN 0.312 nan 8.370 nan 0.000 0.523 110 I N -0.381 120.262 120.570 0.121 0.000 2.202 110 I HA -0.176 4.007 4.170 0.021 0.000 0.242 110 I C 2.088 178.330 176.117 0.208 0.000 1.091 110 I CA 0.710 62.090 61.300 0.133 0.000 1.368 110 I CB -0.273 37.795 38.000 0.112 0.000 1.058 110 I HN -0.129 nan 8.210 nan 0.000 0.410 111 F N 1.692 121.707 119.950 0.108 0.000 2.095 111 F HA -0.286 4.254 4.527 0.022 0.000 0.298 111 F C 2.510 178.465 175.800 0.258 0.000 1.104 111 F CA 1.584 59.697 58.000 0.187 0.000 1.232 111 F CB -0.418 38.663 39.000 0.135 0.000 0.987 111 F HN 0.017 nan 8.300 nan 0.000 0.475 112 A N -0.253 122.719 122.820 0.254 0.000 1.902 112 A HA -0.225 4.108 4.320 0.021 0.000 0.217 112 A C 2.220 179.836 177.584 0.052 0.000 1.181 112 A CA 1.944 54.062 52.037 0.135 0.000 0.623 112 A CB -0.661 18.422 19.000 0.138 0.000 0.818 112 A HN 0.423 nan 8.150 nan 0.000 0.443 113 K N -1.367 119.077 120.400 0.072 0.000 2.097 113 K HA -0.080 4.253 4.320 0.021 0.000 0.205 113 K C 1.695 178.316 176.600 0.035 0.000 1.050 113 K CA 1.420 57.732 56.287 0.042 0.000 0.938 113 K CB -0.346 32.179 32.500 0.041 0.000 0.718 113 K HN 0.563 nan 8.250 nan 0.000 0.442 114 F N 1.754 121.647 119.950 -0.096 0.000 2.095 114 F HA -0.238 4.302 4.527 0.022 0.000 0.298 114 F C 1.950 177.682 175.800 -0.113 0.000 1.104 114 F CA 1.630 59.557 58.000 -0.122 0.000 1.232 114 F CB -0.504 38.355 39.000 -0.235 0.000 0.987 114 F HN -0.136 nan 8.300 nan 0.000 0.475 115 S N 0.917 116.278 115.700 -0.564 0.000 2.370 115 S HA -0.189 4.294 4.470 0.021 0.000 0.226 115 S C 2.339 176.723 174.600 -0.361 0.000 1.033 115 S CA 1.232 59.078 58.200 -0.588 0.000 1.011 115 S CB -1.036 62.004 63.200 -0.266 0.000 0.852 115 S HN 0.603 nan 8.310 nan 0.000 0.457 116 A N 0.542 123.248 122.820 -0.189 0.000 1.930 116 A HA -0.079 4.253 4.320 0.021 0.000 0.217 116 A C 1.989 179.510 177.584 -0.106 0.000 1.175 116 A CA 1.486 53.458 52.037 -0.109 0.000 0.627 116 A CB -0.843 18.134 19.000 -0.038 0.000 0.815 116 A HN 0.603 nan 8.150 nan 0.000 0.443 117 Y N -0.407 119.748 120.300 -0.240 0.000 2.200 117 Y HA -0.061 4.501 4.550 0.021 0.000 0.290 117 Y C 1.834 177.583 175.900 -0.250 0.000 1.137 117 Y CA 1.607 59.578 58.100 -0.214 0.000 1.163 117 Y CB -0.252 38.079 38.460 -0.215 0.000 0.988 117 Y HN 0.212 nan 8.280 nan 0.000 0.518 118 I N 0.417 120.651 120.570 -0.561 0.000 2.761 118 I HA -0.114 4.069 4.170 0.021 0.000 0.261 118 I C 1.860 177.727 176.117 -0.417 0.000 1.198 118 I CA 1.156 62.080 61.300 -0.627 0.000 1.482 118 I CB -0.265 37.313 38.000 -0.703 0.000 1.100 118 I HN 0.098 nan 8.210 nan 0.000 0.445 119 K N 0.001 120.204 120.400 -0.328 0.000 2.365 119 K HA -0.031 4.301 4.320 0.021 0.000 0.197 119 K C 0.724 177.218 176.600 -0.177 0.000 1.042 119 K CA 0.046 56.200 56.287 -0.221 0.000 0.987 119 K CB -0.281 32.114 32.500 -0.175 0.000 0.779 119 K HN 0.261 nan 8.250 nan 0.000 0.484 120 N N 0.332 118.919 118.700 -0.188 0.000 2.530 120 N HA -0.038 4.715 4.740 0.021 0.000 0.273 120 N C 0.494 175.924 175.510 -0.132 0.000 1.173 120 N CA 0.000 52.970 53.050 -0.134 0.000 0.967 120 N CB 1.017 39.440 38.487 -0.107 0.000 1.109 120 N HN -0.034 nan 8.380 nan 0.000 0.453 121 S N 1.353 117.001 115.700 -0.087 0.000 2.559 121 S HA 0.129 4.612 4.470 0.021 0.000 0.226 121 S C 0.229 174.803 174.600 -0.044 0.000 1.030 121 S CA -0.520 57.639 58.200 -0.068 0.000 0.956 121 S CB -0.562 62.606 63.200 -0.054 0.000 0.900 121 S HN 0.693 nan 8.310 nan 0.000 0.510 122 N N 3.134 121.812 118.700 -0.037 0.000 2.405 122 N HA 0.300 5.053 4.740 0.021 0.000 0.260 122 N C -1.930 173.573 175.510 -0.010 0.000 1.152 122 N CA -1.787 51.252 53.050 -0.019 0.000 0.948 122 N CB 1.149 39.627 38.487 -0.015 0.000 1.111 122 N HN -0.049 nan 8.380 nan 0.000 0.485 123 P HA -0.211 nan 4.420 nan 0.000 0.215 123 P C 0.668 177.978 177.300 0.017 0.000 1.157 123 P CA 1.231 64.337 63.100 0.009 0.000 0.874 123 P CB 0.084 31.791 31.700 0.011 0.000 0.790 124 A N -1.365 121.463 122.820 0.013 0.000 2.225 124 A HA -0.098 4.234 4.320 0.021 0.000 0.215 124 A C 1.932 179.527 177.584 0.018 0.000 1.164 124 A CA 1.190 53.236 52.037 0.016 0.000 0.710 124 A CB -1.363 17.644 19.000 0.011 0.000 0.780 124 A HN 0.191 nan 8.150 nan 0.000 0.473 125 L N -1.140 120.093 121.223 0.016 0.000 2.664 125 L HA 0.068 4.421 4.340 0.021 0.000 0.233 125 L C 2.165 179.056 176.870 0.035 0.000 1.113 125 L CA 0.230 55.081 54.840 0.018 0.000 0.896 125 L CB -0.326 41.736 42.059 0.005 0.000 1.163 125 L HN 0.501 nan 8.230 nan 0.000 0.497 126 N N 1.265 119.992 118.700 0.045 0.000 2.058 126 N HA -0.223 4.530 4.740 0.021 0.000 0.191 126 N C 1.058 176.646 175.510 0.129 0.000 1.037 126 N CA 2.013 55.117 53.050 0.090 0.000 0.848 126 N CB 0.169 38.711 38.487 0.092 0.000 1.021 126 N HN 0.231 nan 8.380 nan 0.000 0.422 127 D N 0.776 121.234 120.400 0.096 0.000 2.144 127 D HA -0.106 4.547 4.640 0.021 0.000 0.199 127 D C 1.596 177.937 176.300 0.068 0.000 0.984 127 D CA 0.767 54.819 54.000 0.088 0.000 0.834 127 D CB -0.587 40.254 40.800 0.068 0.000 0.955 127 D HN 0.351 nan 8.370 nan 0.000 0.465 128 N N 0.305 119.039 118.700 0.057 0.000 2.166 128 N HA -0.087 4.665 4.740 0.021 0.000 0.186 128 N C 2.028 177.565 175.510 0.046 0.000 1.019 128 N CA 0.527 53.603 53.050 0.044 0.000 0.856 128 N CB -0.267 38.240 38.487 0.035 0.000 0.993 128 N HN 0.275 nan 8.380 nan 0.000 0.426 129 L N 0.914 122.178 121.223 0.068 0.000 2.131 129 L HA -0.025 4.327 4.340 0.021 0.000 0.206 129 L C 2.414 179.304 176.870 0.033 0.000 1.087 129 L CA 0.836 55.723 54.840 0.078 0.000 0.767 129 L CB -0.347 41.787 42.059 0.124 0.000 0.917 129 L HN 0.165 nan 8.230 nan 0.000 0.441 130 E N 0.873 121.093 120.200 0.033 0.000 2.110 130 E HA -0.290 4.073 4.350 0.021 0.000 0.193 130 E C 2.192 178.735 176.600 -0.094 0.000 0.988 130 E CA 1.259 57.531 56.400 -0.214 0.000 0.804 130 E CB 0.130 29.795 29.700 -0.058 0.000 0.745 130 E HN 0.296 nan 8.360 nan 0.000 0.458 131 K N -0.286 120.114 120.400 0.001 0.000 2.057 131 K HA -0.116 4.217 4.320 0.021 0.000 0.207 131 K C 2.062 178.676 176.600 0.024 0.000 1.049 131 K CA 1.485 57.790 56.287 0.031 0.000 0.931 131 K CB -0.379 32.145 32.500 0.041 0.000 0.714 131 K HN 0.215 nan 8.250 nan 0.000 0.440 132 G N 1.342 110.147 108.800 0.008 0.000 2.418 132 G HA2 -0.252 3.721 3.960 0.021 0.000 0.217 132 G HA3 -0.252 3.721 3.960 0.021 0.000 0.217 132 G C 1.369 176.272 174.900 0.004 0.000 1.158 132 G CA 0.865 45.971 45.100 0.011 0.000 0.771 132 G HN 0.307 nan 8.290 nan 0.000 0.545 133 L N 0.589 121.786 121.223 -0.043 0.000 2.017 133 L HA 0.068 4.420 4.340 0.021 0.000 0.208 133 L C 2.706 179.598 176.870 0.036 0.000 1.073 133 L CA 1.427 56.234 54.840 -0.055 0.000 0.745 133 L CB -0.595 41.309 42.059 -0.259 0.000 0.894 133 L HN 0.223 nan 8.230 nan 0.000 0.432 134 L N -0.735 120.535 121.223 0.078 0.000 2.017 134 L HA -0.235 4.118 4.340 0.021 0.000 0.208 134 L C 2.627 179.605 176.870 0.181 0.000 1.073 134 L CA 1.578 56.551 54.840 0.223 0.000 0.745 134 L CB -0.638 41.549 42.059 0.214 0.000 0.894 134 L HN 0.252 nan 8.230 nan 0.000 0.432 135 K N 0.082 120.541 120.400 0.098 0.000 2.057 135 K HA -0.163 4.170 4.320 0.021 0.000 0.207 135 K C 2.249 178.851 176.600 0.005 0.000 1.049 135 K CA 1.420 57.739 56.287 0.054 0.000 0.931 135 K CB -0.281 32.243 32.500 0.040 0.000 0.714 135 K HN 0.290 nan 8.250 nan 0.000 0.440 136 A N 1.338 124.165 122.820 0.011 0.000 1.902 136 A HA -0.144 4.188 4.320 0.021 0.000 0.217 136 A C 2.127 179.683 177.584 -0.046 0.000 1.181 136 A CA 1.286 53.319 52.037 -0.007 0.000 0.623 136 A CB -0.635 18.376 19.000 0.020 0.000 0.818 136 A HN 0.165 nan 8.150 nan 0.000 0.443 137 L N -0.714 120.491 121.223 -0.031 0.000 2.083 137 L HA -0.199 4.153 4.340 0.021 0.000 0.209 137 L C 2.616 179.208 176.870 -0.463 0.000 1.083 137 L CA 1.887 56.660 54.840 -0.111 0.000 0.752 137 L CB -0.353 41.767 42.059 0.101 0.000 0.899 137 L HN 0.456 nan 8.230 nan 0.000 0.433 138 K N -0.056 120.023 120.400 -0.535 0.000 2.063 138 K HA -0.179 4.153 4.320 0.021 0.000 0.208 138 K C 1.982 178.356 176.600 -0.378 0.000 1.048 138 K CA 1.537 57.387 56.287 -0.729 0.000 0.928 138 K CB -0.010 32.349 32.500 -0.236 0.000 0.713 138 K HN 0.085 nan 8.250 nan 0.000 0.442 139 V N 1.471 121.267 119.914 -0.198 0.000 2.343 139 V HA -0.247 3.886 4.120 0.021 0.000 0.247 139 V C 2.264 178.308 176.094 -0.083 0.000 1.051 139 V CA 1.541 63.779 62.300 -0.102 0.000 1.036 139 V CB -0.443 31.343 31.823 -0.061 0.000 0.654 139 V HN 0.357 nan 8.190 nan 0.000 0.451 140 L N 0.660 121.816 121.223 -0.112 0.000 2.017 140 L HA -0.192 4.161 4.340 0.021 0.000 0.208 140 L C 2.085 178.917 176.870 -0.063 0.000 1.073 140 L CA 2.522 57.322 54.840 -0.066 0.000 0.745 140 L CB -0.813 41.208 42.059 -0.064 0.000 0.894 140 L HN 0.426 nan 8.230 nan 0.000 0.432 141 D N -0.870 119.414 120.400 -0.193 0.000 2.106 141 D HA -0.240 4.412 4.640 0.021 0.000 0.191 141 D C 1.856 178.102 176.300 -0.089 0.000 0.997 141 D CA 1.601 55.498 54.000 -0.171 0.000 0.834 141 D CB -0.041 40.540 40.800 -0.364 0.000 0.956 141 D HN 0.361 nan 8.370 nan 0.000 0.448 142 N N -0.783 117.861 118.700 -0.093 0.000 2.149 142 N HA -0.220 4.533 4.740 0.021 0.000 0.188 142 N C 1.640 177.138 175.510 -0.021 0.000 1.019 142 N CA 0.812 53.837 53.050 -0.041 0.000 0.857 142 N CB -0.573 37.898 38.487 -0.027 0.000 0.997 142 N HN 0.409 nan 8.380 nan 0.000 0.426 143 Y N 1.482 121.722 120.300 -0.100 0.000 2.200 143 Y HA -0.006 4.556 4.550 0.020 0.000 0.290 143 Y C 2.174 178.010 175.900 -0.107 0.000 1.137 143 Y CA 1.198 59.241 58.100 -0.095 0.000 1.163 143 Y CB -0.265 38.133 38.460 -0.103 0.000 0.988 143 Y HN -0.036 nan 8.280 nan 0.000 0.518 144 L N -1.269 119.899 121.223 -0.092 0.000 2.217 144 L HA -0.157 4.195 4.340 0.021 0.000 0.211 144 L C 2.143 178.915 176.870 -0.164 0.000 1.107 144 L CA 1.466 56.204 54.840 -0.169 0.000 0.783 144 L CB -0.697 41.293 42.059 -0.115 0.000 0.919 144 L HN 0.169 nan 8.230 nan 0.000 0.442 145 T N -0.929 113.554 114.554 -0.118 0.000 2.896 145 T HA -0.022 4.341 4.350 0.021 0.000 0.263 145 T C 0.972 175.601 174.700 -0.119 0.000 1.050 145 T CA 0.540 62.587 62.100 -0.088 0.000 1.140 145 T CB 0.030 68.873 68.868 -0.042 0.000 0.877 145 T HN 0.218 nan 8.240 nan 0.000 0.457 146 S N 2.257 117.860 115.700 -0.161 0.000 2.525 146 S HA 0.466 4.949 4.470 0.021 0.000 0.278 146 S C -2.131 172.324 174.600 -0.242 0.000 1.234 146 S CA -1.266 56.834 58.200 -0.165 0.000 1.058 146 S CB 1.042 64.161 63.200 -0.134 0.000 0.983 146 S HN 0.149 nan 8.310 nan 0.000 0.495 167 F N 0.446 120.428 119.950 0.054 0.000 2.900 167 F HA 0.394 4.931 4.527 0.017 0.000 0.375 167 F C 1.540 177.249 175.800 -0.151 0.000 1.258 167 F CA -1.009 57.030 58.000 0.065 0.000 1.094 167 F CB 0.046 39.121 39.000 0.126 0.000 1.505 167 F HN -0.273 nan 8.300 nan 0.000 0.510 168 L N -0.165 121.077 121.223 0.032 0.000 2.109 168 L HA -0.035 4.318 4.340 0.021 0.000 0.207 168 L C 1.206 178.124 176.870 0.079 0.000 1.086 168 L CA 1.460 56.259 54.840 -0.068 0.000 0.760 168 L CB -0.192 41.820 42.059 -0.078 0.000 0.910 168 L HN 0.560 nan 8.230 nan 0.000 0.437 169 D N -0.847 119.608 120.400 0.091 0.000 2.433 169 D HA 0.254 4.906 4.640 0.021 0.000 0.211 169 D C 0.539 176.872 176.300 0.055 0.000 1.114 169 D CA 0.646 54.697 54.000 0.084 0.000 0.837 169 D CB 1.102 41.947 40.800 0.075 0.000 0.984 169 D HN 0.299 nan 8.370 nan 0.000 0.505 170 G N 0.108 108.944 108.800 0.061 0.000 2.351 170 G HA2 -0.109 3.864 3.960 0.021 0.000 0.279 170 G HA3 -0.109 3.864 3.960 0.021 0.000 0.279 170 G C -0.318 174.629 174.900 0.078 0.000 1.297 170 G CA -0.650 44.476 45.100 0.044 0.000 0.886 170 G HN -0.070 nan 8.290 nan 0.000 0.493 171 N N 1.126 119.863 118.700 0.060 0.000 2.434 171 N HA 0.183 4.936 4.740 0.021 0.000 0.196 171 N C -0.362 175.286 175.510 0.231 0.000 1.183 171 N CA 0.465 53.548 53.050 0.055 0.000 0.849 171 N CB 0.169 38.659 38.487 0.005 0.000 0.992 171 N HN 0.404 nan 8.380 nan 0.000 0.460 172 E N 0.187 120.560 120.200 0.288 0.000 2.222 172 E HA 0.164 4.527 4.350 0.021 0.000 0.267 172 E C -0.630 176.077 176.600 0.178 0.000 0.884 172 E CA -1.012 55.538 56.400 0.249 0.000 0.764 172 E CB 2.199 31.967 29.700 0.115 0.000 1.169 172 E HN -0.047 nan 8.360 nan 0.000 0.413 173 L N 2.985 124.167 121.223 -0.069 0.000 2.500 173 L HA 0.085 4.437 4.340 0.021 0.000 0.272 173 L C 0.426 177.213 176.870 -0.138 0.000 1.149 173 L CA 0.629 55.259 54.840 -0.349 0.000 0.897 173 L CB -0.100 41.693 42.059 -0.444 0.000 1.178 173 L HN 0.601 nan 8.230 nan 0.000 0.473 174 T N 1.157 115.652 114.554 -0.098 0.000 2.919 174 T HA 0.420 4.783 4.350 0.021 0.000 0.282 174 T C 1.416 176.087 174.700 -0.049 0.000 1.020 174 T CA -0.864 61.212 62.100 -0.041 0.000 0.994 174 T CB 0.629 69.496 68.868 -0.002 0.000 1.180 174 T HN 0.430 nan 8.240 nan 0.000 0.566 175 L N 0.335 121.542 121.223 -0.026 0.000 2.191 175 L HA 0.016 4.368 4.340 0.021 0.000 0.212 175 L C 3.138 179.997 176.870 -0.018 0.000 1.103 175 L CA 1.343 56.170 54.840 -0.022 0.000 0.769 175 L CB -1.002 41.050 42.059 -0.011 0.000 0.908 175 L HN 0.917 nan 8.230 nan 0.000 0.438 176 A N 0.110 122.923 122.820 -0.013 0.000 1.902 176 A HA -0.213 4.119 4.320 0.021 0.000 0.217 176 A C 1.961 179.547 177.584 0.003 0.000 1.181 176 A CA 1.849 53.881 52.037 -0.007 0.000 0.623 176 A CB -0.404 18.592 19.000 -0.007 0.000 0.818 176 A HN 0.392 nan 8.150 nan 0.000 0.443 177 D N -0.439 119.961 120.400 -0.001 0.000 2.183 177 D HA -0.099 4.553 4.640 0.021 0.000 0.203 177 D C 1.969 178.228 176.300 -0.068 0.000 0.969 177 D CA 1.320 55.322 54.000 0.003 0.000 0.842 177 D CB -0.411 40.343 40.800 -0.076 0.000 0.957 177 D HN 0.460 nan 8.370 nan 0.000 0.484 178 C N 1.179 120.438 119.300 -0.069 0.000 2.422 178 C HA -0.068 4.405 4.460 0.021 0.000 0.279 178 C C 2.439 177.408 174.990 -0.034 0.000 1.305 178 C CA 0.144 59.130 59.018 -0.053 0.000 1.757 178 C CB -1.098 26.623 27.740 -0.033 0.000 1.962 178 C HN 0.410 nan 8.230 nan 0.000 0.499 179 N N 0.745 119.429 118.700 -0.026 0.000 2.135 179 N HA -0.087 4.666 4.740 0.021 0.000 0.186 179 N C 1.699 177.175 175.510 -0.056 0.000 1.027 179 N CA 1.170 54.202 53.050 -0.030 0.000 0.849 179 N CB -0.202 38.280 38.487 -0.009 0.000 1.002 179 N HN 0.381 nan 8.380 nan 0.000 0.425 180 L N 1.552 122.760 121.223 -0.026 0.000 2.068 180 L HA 0.082 4.435 4.340 0.021 0.000 0.204 180 L C 2.333 179.182 176.870 -0.036 0.000 1.076 180 L CA 1.060 55.897 54.840 -0.005 0.000 0.753 180 L CB -0.780 41.324 42.059 0.073 0.000 0.910 180 L HN 0.129 nan 8.230 nan 0.000 0.439 181 L N -0.125 121.036 121.223 -0.104 0.000 2.013 181 L HA -0.186 4.167 4.340 0.021 0.000 0.212 181 L C -0.169 176.692 176.870 -0.015 0.000 1.073 181 L CA 1.568 56.252 54.840 -0.259 0.000 0.753 181 L CB -2.028 39.642 42.059 -0.649 0.000 0.890 181 L HN 0.250 nan 8.230 nan 0.000 0.432 182 P HA -0.168 nan 4.420 nan 0.000 0.218 182 P C 1.279 178.593 177.300 0.023 0.000 1.148 182 P CA 1.405 64.563 63.100 0.096 0.000 0.822 182 P CB 0.055 31.743 31.700 -0.021 0.000 0.784 183 K N -0.716 119.626 120.400 -0.098 0.000 2.031 183 K HA 0.000 4.333 4.320 0.021 0.000 0.205 183 K C 2.082 178.732 176.600 0.084 0.000 1.049 183 K CA 0.981 57.182 56.287 -0.143 0.000 0.939 183 K CB -0.654 31.652 32.500 -0.323 0.000 0.717 183 K HN 0.112 nan 8.250 nan 0.000 0.438 184 L N 0.442 121.700 121.223 0.059 0.000 2.083 184 L HA -0.219 4.133 4.340 0.021 0.000 0.209 184 L C 2.694 179.605 176.870 0.068 0.000 1.083 184 L CA 1.272 56.144 54.840 0.053 0.000 0.752 184 L CB -0.649 41.431 42.059 0.036 0.000 0.899 184 L HN 0.437 nan 8.230 nan 0.000 0.433 185 H N 0.616 119.718 119.070 0.053 0.000 2.352 185 H HA -0.182 4.388 4.556 0.023 0.000 0.299 185 H C 2.354 177.720 175.328 0.063 0.000 1.097 185 H CA 1.940 58.074 56.048 0.143 0.000 1.311 185 H CB 0.181 30.097 29.762 0.257 0.000 1.377 185 H HN 0.285 nan 8.280 nan 0.000 0.504 186 I N 0.173 120.723 120.570 -0.034 0.000 2.226 186 I HA -0.254 3.929 4.170 0.021 0.000 0.245 186 I C 2.701 178.569 176.117 -0.416 0.000 1.100 186 I CA 0.760 61.980 61.300 -0.134 0.000 1.374 186 I CB -0.168 37.898 38.000 0.110 0.000 1.057 186 I HN 0.083 nan 8.210 nan 0.000 0.413 187 V N 0.333 119.939 119.914 -0.512 0.000 2.255 187 V HA -0.350 3.782 4.120 0.021 0.000 0.247 187 V C 2.464 178.349 176.094 -0.348 0.000 1.051 187 V CA 1.934 63.736 62.300 -0.830 0.000 1.018 187 V CB -0.767 30.762 31.823 -0.490 0.000 0.641 187 V HN 0.477 nan 8.190 nan 0.000 0.445 188 Q N -0.661 119.043 119.800 -0.160 0.000 2.030 188 Q HA -0.184 4.169 4.340 0.021 0.000 0.204 188 Q C 2.388 178.359 176.000 -0.048 0.000 0.986 188 Q CA 2.087 57.872 55.803 -0.030 0.000 0.843 188 Q CB -0.313 28.438 28.738 0.021 0.000 0.904 188 Q HN 0.561 nan 8.270 nan 0.000 0.420 189 V N 0.111 119.931 119.914 -0.156 0.000 2.295 189 V HA -0.217 3.916 4.120 0.021 0.000 0.246 189 V C 2.273 178.353 176.094 -0.024 0.000 1.049 189 V CA 1.413 63.643 62.300 -0.116 0.000 1.024 189 V CB -0.379 31.327 31.823 -0.195 0.000 0.648 189 V HN 0.169 nan 8.190 nan 0.000 0.447 190 V N -1.238 118.652 119.914 -0.040 0.000 2.323 190 V HA -0.239 3.894 4.120 0.021 0.000 0.244 190 V C 2.502 178.743 176.094 0.245 0.000 1.041 190 V CA 2.025 64.396 62.300 0.117 0.000 1.025 190 V CB -0.718 31.051 31.823 -0.089 0.000 0.656 190 V HN 0.623 nan 8.190 nan 0.000 0.451 191 C N -0.200 119.227 119.300 0.212 0.000 2.422 191 C HA -0.154 4.318 4.460 0.021 0.000 0.279 191 C C 2.772 177.927 174.990 0.276 0.000 1.305 191 C CA 1.338 60.535 59.018 0.297 0.000 1.757 191 C CB -0.916 27.020 27.740 0.327 0.000 1.962 191 C HN 0.583 nan 8.230 nan 0.000 0.499 192 K N 1.268 121.778 120.400 0.183 0.000 2.025 192 K HA -0.189 4.144 4.320 0.021 0.000 0.207 192 K C 2.143 178.779 176.600 0.061 0.000 1.049 192 K CA 1.585 57.946 56.287 0.123 0.000 0.933 192 K CB -0.142 32.396 32.500 0.063 0.000 0.714 192 K HN 0.270 nan 8.250 nan 0.000 0.438 193 K N 0.054 120.454 120.400 -0.000 0.000 2.002 193 K HA -0.158 4.174 4.320 0.021 0.000 0.209 193 K C 1.571 178.029 176.600 -0.237 0.000 1.048 193 K CA 1.801 57.974 56.287 -0.190 0.000 0.930 193 K CB -0.334 31.930 32.500 -0.393 0.000 0.714 193 K HN 0.230 nan 8.250 nan 0.000 0.438 194 Y N -0.631 119.698 120.300 0.049 0.000 2.482 194 Y HA 0.245 4.807 4.550 0.021 0.000 0.270 194 Y C 1.206 177.121 175.900 0.026 0.000 1.152 194 Y CA 0.029 58.147 58.100 0.029 0.000 1.292 194 Y CB 0.751 39.218 38.460 0.012 0.000 1.070 194 Y HN -0.029 nan 8.280 nan 0.000 0.528 195 R N -1.165 119.448 120.500 0.189 0.000 2.555 195 R HA 0.255 4.608 4.340 0.021 0.000 0.312 195 R C 1.107 177.527 176.300 0.201 0.000 0.938 195 R CA 0.440 56.650 56.100 0.183 0.000 1.112 195 R CB 0.256 30.695 30.300 0.233 0.000 1.535 195 R HN 0.191 nan 8.270 nan 0.000 0.525 196 G N 2.163 111.062 108.800 0.165 0.000 2.249 196 G HA2 -0.321 3.652 3.960 0.021 0.000 0.273 196 G HA3 -0.321 3.652 3.960 0.021 0.000 0.273 196 G C -0.189 174.823 174.900 0.186 0.000 1.036 196 G CA 0.666 45.843 45.100 0.128 0.000 0.824 196 G HN 0.341 nan 8.290 nan 0.000 0.504 197 F N 1.304 121.316 119.950 0.104 0.000 2.415 197 F HA 0.695 5.234 4.527 0.020 0.000 0.348 197 F C 0.349 176.198 175.800 0.082 0.000 1.119 197 F CA -0.094 57.973 58.000 0.111 0.000 1.069 197 F CB 1.989 41.109 39.000 0.199 0.000 1.124 197 F HN 0.111 nan 8.300 nan 0.000 0.472 198 T N 6.881 121.238 114.554 -0.327 0.000 2.887 198 T HA 0.498 4.861 4.350 0.021 0.000 0.288 198 T C -0.189 174.279 174.700 -0.386 0.000 1.021 198 T CA -0.736 61.261 62.100 -0.172 0.000 1.000 198 T CB 0.753 69.560 68.868 -0.101 0.000 1.034 198 T HN 0.516 nan 8.240 nan 0.000 0.467 199 I N 5.646 126.194 120.570 -0.035 0.000 2.662 199 I HA 0.166 4.349 4.170 0.021 0.000 0.285 199 I C -1.880 174.242 176.117 0.009 0.000 1.161 199 I CA -1.620 59.680 61.300 0.001 0.000 1.415 199 I CB 0.502 38.480 38.000 -0.037 0.000 1.385 199 I HN 0.506 nan 8.210 nan 0.000 0.552 200 P HA -0.073 nan 4.420 nan 0.000 0.263 200 P C 0.380 177.624 177.300 -0.095 0.000 1.175 200 P CA 0.301 63.185 63.100 -0.360 0.000 0.761 200 P CB 0.437 31.633 31.700 -0.840 0.000 0.794 201 E N 2.676 122.808 120.200 -0.113 0.000 2.160 201 E HA -0.230 4.133 4.350 0.021 0.000 0.195 201 E C 1.842 178.421 176.600 -0.035 0.000 0.991 201 E CA 1.454 57.776 56.400 -0.130 0.000 0.810 201 E CB -0.300 29.297 29.700 -0.172 0.000 0.742 201 E HN 0.520 nan 8.360 nan 0.000 0.466 202 A N 1.188 123.941 122.820 -0.112 0.000 2.070 202 A HA -0.123 4.210 4.320 0.021 0.000 0.220 202 A C 0.820 178.514 177.584 0.184 0.000 1.159 202 A CA 0.660 52.677 52.037 -0.032 0.000 0.656 202 A CB -0.346 18.585 19.000 -0.114 0.000 0.800 202 A HN 0.095 nan 8.150 nan 0.000 0.453 203 F N 0.653 120.678 119.950 0.125 0.000 2.659 203 F HA 0.272 4.811 4.527 0.021 0.000 0.360 203 F C 1.480 177.389 175.800 0.182 0.000 1.218 203 F CA -0.909 57.160 58.000 0.115 0.000 1.317 203 F CB -0.905 38.131 39.000 0.060 0.000 1.697 203 F HN 0.290 nan 8.300 nan 0.000 0.637 204 R N 0.567 121.250 120.500 0.306 0.000 2.120 204 R HA -0.102 4.250 4.340 0.021 0.000 0.234 204 R C 2.312 178.726 176.300 0.190 0.000 1.123 204 R CA 1.439 57.669 56.100 0.217 0.000 0.975 204 R CB -0.285 30.087 30.300 0.119 0.000 0.866 204 R HN 0.630 nan 8.270 nan 0.000 0.446 205 G N -0.062 108.828 108.800 0.150 0.000 2.414 205 G HA2 -0.198 3.775 3.960 0.021 0.000 0.215 205 G HA3 -0.198 3.775 3.960 0.021 0.000 0.215 205 G C 1.371 176.355 174.900 0.140 0.000 1.188 205 G CA 0.814 45.971 45.100 0.095 0.000 0.783 205 G HN 0.200 nan 8.290 nan 0.000 0.537 206 V N 0.755 120.750 119.914 0.136 0.000 2.255 206 V HA -0.239 3.894 4.120 0.021 0.000 0.247 206 V C 2.582 178.754 176.094 0.129 0.000 1.051 206 V CA 2.053 64.432 62.300 0.132 0.000 1.018 206 V CB -0.758 31.093 31.823 0.047 0.000 0.641 206 V HN 0.434 nan 8.190 nan 0.000 0.445 207 H N -0.180 118.995 119.070 0.176 0.000 2.353 207 H HA -0.142 4.426 4.556 0.020 0.000 0.300 207 H C 2.532 177.929 175.328 0.114 0.000 1.090 207 H CA 2.105 58.231 56.048 0.130 0.000 1.327 207 H CB -0.100 29.717 29.762 0.093 0.000 1.383 207 H HN 0.334 nan 8.280 nan 0.000 0.508 208 R N -0.012 120.624 120.500 0.226 0.000 2.075 208 R HA -0.173 4.180 4.340 0.021 0.000 0.232 208 R C 2.239 178.631 176.300 0.152 0.000 1.126 208 R CA 1.121 57.306 56.100 0.142 0.000 0.963 208 R CB -0.341 30.011 30.300 0.088 0.000 0.858 208 R HN 0.214 nan 8.270 nan 0.000 0.435 209 Y N 1.480 121.796 120.300 0.026 0.000 2.128 209 Y HA -0.213 4.349 4.550 0.020 0.000 0.284 209 Y C 1.829 177.755 175.900 0.042 0.000 1.154 209 Y CA 1.671 59.779 58.100 0.015 0.000 1.149 209 Y CB -0.562 37.912 38.460 0.024 0.000 0.976 209 Y HN 0.039 nan 8.280 nan 0.000 0.505 210 L N -0.239 120.970 121.223 -0.022 0.000 2.046 210 L HA -0.229 4.123 4.340 0.021 0.000 0.208 210 L C 2.713 179.698 176.870 0.192 0.000 1.077 210 L CA 1.690 56.508 54.840 -0.037 0.000 0.747 210 L CB -0.961 41.194 42.059 0.161 0.000 0.896 210 L HN 0.343 nan 8.230 nan 0.000 0.432 211 S N -0.403 115.412 115.700 0.191 0.000 2.368 211 S HA -0.158 4.325 4.470 0.021 0.000 0.225 211 S C 1.794 176.486 174.600 0.153 0.000 1.030 211 S CA 1.189 59.507 58.200 0.196 0.000 0.999 211 S CB -0.521 62.748 63.200 0.115 0.000 0.844 211 S HN 0.392 nan 8.310 nan 0.000 0.459 212 N N 2.784 121.528 118.700 0.074 0.000 2.104 212 N HA 0.016 4.768 4.740 0.021 0.000 0.190 212 N C 2.014 177.610 175.510 0.144 0.000 1.024 212 N CA 1.569 54.647 53.050 0.046 0.000 0.853 212 N CB -1.023 37.386 38.487 -0.130 0.000 1.008 212 N HN 0.619 nan 8.380 nan 0.000 0.424 213 A N 0.469 123.308 122.820 0.031 0.000 1.858 213 A HA -0.160 4.172 4.320 0.021 0.000 0.216 213 A C 1.893 179.428 177.584 -0.080 0.000 1.190 213 A CA 1.207 53.100 52.037 -0.240 0.000 0.617 213 A CB -1.140 17.265 19.000 -0.991 0.000 0.827 213 A HN 0.344 nan 8.150 nan 0.000 0.443 214 Y N -0.080 120.273 120.300 0.087 0.000 2.403 214 Y HA -0.059 4.503 4.550 0.020 0.000 0.291 214 Y C 2.695 178.642 175.900 0.079 0.000 1.143 214 Y CA 0.764 58.973 58.100 0.181 0.000 1.257 214 Y CB -0.343 38.197 38.460 0.133 0.000 0.984 214 Y HN 0.341 nan 8.280 nan 0.000 0.550 215 A N -0.436 122.497 122.820 0.188 0.000 2.119 215 A HA -0.004 4.329 4.320 0.021 0.000 0.217 215 A C 1.118 178.737 177.584 0.058 0.000 1.153 215 A CA 0.395 52.497 52.037 0.107 0.000 0.692 215 A CB -0.085 18.968 19.000 0.087 0.000 0.799 215 A HN -0.018 nan 8.150 nan 0.000 0.458 216 R N 0.531 121.056 120.500 0.042 0.000 2.229 216 R HA 0.280 4.633 4.340 0.021 0.000 0.328 216 R C 0.196 176.403 176.300 -0.155 0.000 1.009 216 R CA -0.193 55.875 56.100 -0.052 0.000 0.864 216 R CB 0.682 30.942 30.300 -0.068 0.000 1.085 216 R HN 0.526 nan 8.270 nan 0.000 0.453 217 E N 1.706 121.763 120.200 -0.239 0.000 2.209 217 E HA -0.203 4.160 4.350 0.021 0.000 0.196 217 E C 0.809 176.938 176.600 -0.785 0.000 0.993 217 E CA 1.160 57.335 56.400 -0.376 0.000 0.819 217 E CB 0.284 29.817 29.700 -0.278 0.000 0.745 217 E HN 0.583 nan 8.360 nan 0.000 0.477 218 E N -0.148 119.483 120.200 -0.948 0.000 2.160 218 E HA -0.188 4.175 4.350 0.021 0.000 0.195 218 E C 1.617 177.829 176.600 -0.647 0.000 0.991 218 E CA 0.918 56.575 56.400 -1.237 0.000 0.810 218 E CB -0.051 29.149 29.700 -0.832 0.000 0.742 218 E HN 0.236 nan 8.360 nan 0.000 0.466 219 F N 0.513 120.119 119.950 -0.572 0.000 2.343 219 F HA 0.223 4.761 4.527 0.018 0.000 0.286 219 F C 2.102 177.631 175.800 -0.451 0.000 1.057 219 F CA 0.901 58.612 58.000 -0.481 0.000 1.365 219 F CB -0.400 38.310 39.000 -0.484 0.000 1.114 219 F HN -0.098 nan 8.300 nan 0.000 0.545 220 A N -0.192 122.342 122.820 -0.476 0.000 1.902 220 A HA -0.148 4.184 4.320 0.021 0.000 0.217 220 A C 2.207 179.550 177.584 -0.402 0.000 1.181 220 A CA 2.110 53.880 52.037 -0.445 0.000 0.623 220 A CB -1.255 17.662 19.000 -0.139 0.000 0.818 220 A HN 0.402 nan 8.150 nan 0.000 0.443 221 S N -0.627 114.863 115.700 -0.350 0.000 2.603 221 S HA -0.012 4.470 4.470 0.021 0.000 0.220 221 S C 1.600 176.055 174.600 -0.240 0.000 0.967 221 S CA 1.147 59.232 58.200 -0.191 0.000 0.920 221 S CB -0.211 62.989 63.200 0.002 0.000 0.773 221 S HN 0.873 nan 8.310 nan 0.000 0.529 222 T N -2.141 112.145 114.554 -0.447 0.000 3.069 222 T HA 0.229 4.592 4.350 0.021 0.000 0.252 222 T C 0.583 175.073 174.700 -0.350 0.000 1.053 222 T CA -0.302 61.504 62.100 -0.489 0.000 0.964 222 T CB -0.608 67.854 68.868 -0.677 0.000 1.005 222 T HN 0.181 nan 8.240 nan 0.000 0.532 223 C N 3.837 122.851 119.300 -0.476 0.000 2.593 223 C HA 0.487 4.960 4.460 0.021 0.000 0.409 223 C C -1.860 173.050 174.990 -0.134 0.000 1.304 223 C CA -1.261 57.508 59.018 -0.415 0.000 2.007 223 C CB 0.354 27.689 27.740 -0.675 0.000 2.614 223 C HN 0.428 nan 8.230 nan 0.000 0.585 224 P HA 0.193 nan 4.420 nan 0.000 0.274 224 P C -0.561 176.787 177.300 0.080 0.000 1.237 224 P CA -0.216 62.918 63.100 0.057 0.000 0.793 224 P CB 0.426 32.185 31.700 0.098 0.000 0.977 225 D N 0.955 121.399 120.400 0.075 0.000 2.419 225 D HA -0.048 4.605 4.640 0.021 0.000 0.236 225 D C 1.043 177.406 176.300 0.104 0.000 1.165 225 D CA 0.301 54.349 54.000 0.080 0.000 0.882 225 D CB 0.185 41.022 40.800 0.062 0.000 1.201 225 D HN 0.326 nan 8.370 nan 0.000 0.443 226 D N 0.917 121.376 120.400 0.099 0.000 2.133 226 D HA -0.165 4.487 4.640 0.021 0.000 0.195 226 D C 1.599 177.946 176.300 0.079 0.000 0.997 226 D CA 1.131 55.182 54.000 0.084 0.000 0.840 226 D CB 0.192 41.025 40.800 0.055 0.000 0.947 226 D HN 0.396 nan 8.370 nan 0.000 0.452 227 E N 0.313 120.555 120.200 0.071 0.000 2.150 227 E HA -0.153 4.210 4.350 0.021 0.000 0.193 227 E C 2.001 178.661 176.600 0.101 0.000 0.985 227 E CA 0.573 57.017 56.400 0.073 0.000 0.814 227 E CB -0.121 29.612 29.700 0.055 0.000 0.752 227 E HN 0.283 nan 8.360 nan 0.000 0.466 228 E N 1.040 121.301 120.200 0.103 0.000 2.077 228 E HA -0.097 4.265 4.350 0.021 0.000 0.193 228 E C 2.066 178.761 176.600 0.159 0.000 0.989 228 E CA 0.800 57.270 56.400 0.117 0.000 0.800 228 E CB -0.240 29.524 29.700 0.106 0.000 0.746 228 E HN 0.242 nan 8.360 nan 0.000 0.452 229 I N 0.318 120.991 120.570 0.172 0.000 2.202 229 I HA -0.238 3.944 4.170 0.021 0.000 0.242 229 I C 2.219 178.521 176.117 0.308 0.000 1.091 229 I CA 1.343 62.782 61.300 0.233 0.000 1.368 229 I CB -0.401 37.701 38.000 0.170 0.000 1.058 229 I HN 0.166 nan 8.210 nan 0.000 0.410 230 E N 0.779 121.124 120.200 0.242 0.000 2.058 230 E HA -0.273 4.089 4.350 0.021 0.000 0.194 230 E C 2.142 178.961 176.600 0.365 0.000 0.997 230 E CA 1.288 57.877 56.400 0.316 0.000 0.801 230 E CB -0.189 29.596 29.700 0.140 0.000 0.746 230 E HN 0.291 nan 8.360 nan 0.000 0.450 231 L N 0.746 122.111 121.223 0.238 0.000 2.083 231 L HA -0.118 4.235 4.340 0.021 0.000 0.209 231 L C 2.167 179.143 176.870 0.178 0.000 1.083 231 L CA 1.825 56.779 54.840 0.190 0.000 0.752 231 L CB -0.405 41.733 42.059 0.130 0.000 0.899 231 L HN 0.051 nan 8.230 nan 0.000 0.433 232 A N -1.648 121.292 122.820 0.201 0.000 2.019 232 A HA -0.212 4.121 4.320 0.021 0.000 0.219 232 A C 1.741 179.329 177.584 0.006 0.000 1.164 232 A CA 1.626 53.735 52.037 0.120 0.000 0.644 232 A CB -0.872 18.232 19.000 0.174 0.000 0.805 232 A HN 0.604 nan 8.150 nan 0.000 0.449 233 Y N -0.051 120.297 120.300 0.080 0.000 2.485 233 Y HA 0.130 4.693 4.550 0.021 0.000 0.260 233 Y C 1.863 177.656 175.900 -0.179 0.000 1.173 233 Y CA 0.078 58.144 58.100 -0.055 0.000 1.252 233 Y CB 0.165 38.577 38.460 -0.081 0.000 1.123 233 Y HN 0.442 nan 8.280 nan 0.000 0.524 234 E N 0.320 120.571 120.200 0.086 0.000 2.153 234 E HA -0.273 4.089 4.350 0.021 0.000 0.194 234 E C 1.563 178.156 176.600 -0.011 0.000 0.988 234 E CA 1.127 57.582 56.400 0.092 0.000 0.811 234 E CB 0.047 29.829 29.700 0.137 0.000 0.746 234 E HN 0.475 nan 8.360 nan 0.000 0.466 235 Q N 0.372 120.145 119.800 -0.044 0.000 2.198 235 Q HA 0.071 4.423 4.340 0.021 0.000 0.209 235 Q C 0.938 176.875 176.000 -0.105 0.000 0.848 235 Q CA -0.033 55.734 55.803 -0.059 0.000 0.974 235 Q CB 0.842 29.556 28.738 -0.041 0.000 1.115 235 Q HN 0.071 nan 8.270 nan 0.000 0.494 236 V N -0.537 119.286 119.914 -0.152 0.000 2.996 236 V HA 0.333 4.466 4.120 0.021 0.000 0.235 236 V C 0.709 176.699 176.094 -0.174 0.000 1.205 236 V CA 0.670 62.866 62.300 -0.173 0.000 1.225 236 V CB 0.541 32.195 31.823 -0.281 0.000 0.995 236 V HN 0.326 nan 8.190 nan 0.000 0.484 237 A N 0.997 123.668 122.820 -0.247 0.000 2.371 237 A HA 0.560 4.892 4.320 0.021 0.000 0.257 237 A C -0.130 177.283 177.584 -0.285 0.000 1.089 237 A CA 0.106 51.928 52.037 -0.358 0.000 0.794 237 A CB 0.200 18.762 19.000 -0.729 0.000 1.029 237 A HN 0.469 nan 8.150 nan 0.000 0.488 238 K N 0.751 121.022 120.400 -0.215 0.000 2.422 238 K HA 0.612 4.944 4.320 0.021 0.000 0.251 238 K C -0.434 176.112 176.600 -0.090 0.000 0.933 238 K CA -0.537 55.676 56.287 -0.124 0.000 0.798 238 K CB 2.391 34.822 32.500 -0.115 0.000 1.238 238 K HN 0.828 nan 8.250 nan 0.000 0.428 239 A N 2.838 125.644 122.820 -0.023 0.000 2.322 239 A HA 0.417 4.749 4.320 0.021 0.000 0.269 239 A C -0.091 177.474 177.584 -0.033 0.000 1.094 239 A CA -0.588 51.446 52.037 -0.007 0.000 0.807 239 A CB 0.112 19.132 19.000 0.033 0.000 1.047 239 A HN 0.682 nan 8.150 nan 0.000 0.487 240 L N 1.521 122.725 121.223 -0.030 0.000 2.416 240 L HA 0.307 4.660 4.340 0.021 0.000 0.272 240 L C 0.734 177.598 176.870 -0.009 0.000 1.161 240 L CA 0.110 54.934 54.840 -0.026 0.000 0.845 240 L CB 0.165 42.217 42.059 -0.012 0.000 1.119 240 L HN 0.942 nan 8.230 nan 0.000 0.464 241 K N 0.000 120.393 120.400 -0.011 0.000 2.780 241 K HA 0.000 4.333 4.320 0.021 0.000 0.191 241 K CA 0.000 56.285 56.287 -0.004 0.000 0.838 241 K CB 0.000 32.497 32.500 -0.005 0.000 1.064 241 K HN 0.000 nan 8.250 nan 0.000 0.543