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 1t75_1_D DATA FIRST_RESID 2 DATA SEQUENCE KDIDTLISNN ALWSKMLVEE DPGFFEKLAQ AQKPRFLWIG CSDSRVPAER DATA SEQUENCE LTGLEPGELF VHRNVANLVI HTDLNCLSVV QYAVDVLEVE HIIICGHYGC DATA SEQUENCE GGVQAAVENP ELGLINNWLL HIRDIWFKHS SLLGEMPQER RLDTLCELNV DATA SEQUENCE MEQVYNLGHS TIMQSAWKRG QKVTIHGWAY GIHDGLLRDL DVTATNRETL DATA SEQUENCE EQRYRHGISN LKLK 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.591 176.600 -0.015 0.000 0.988 2 K CA 0.000 56.278 56.287 -0.015 0.000 0.838 2 K CB 0.000 32.488 32.500 -0.020 0.000 1.064 3 D N 1.169 121.561 120.400 -0.012 0.000 2.564 3 D HA 0.300 4.940 4.640 -0.000 0.000 0.273 3 D C 1.352 177.644 176.300 -0.012 0.000 1.192 3 D CA -0.829 53.163 54.000 -0.012 0.000 1.080 3 D CB 0.716 41.511 40.800 -0.009 0.000 1.160 3 D HN 0.017 nan 8.370 nan 0.000 0.607 4 I N 0.382 120.946 120.570 -0.011 0.000 2.226 4 I HA -0.195 3.975 4.170 -0.000 0.000 0.245 4 I C 1.191 177.305 176.117 -0.006 0.000 1.100 4 I CA 1.287 62.581 61.300 -0.010 0.000 1.374 4 I CB -1.021 36.974 38.000 -0.009 0.000 1.057 4 I HN 0.363 nan 8.210 nan 0.000 0.413 5 D N 0.497 120.894 120.400 -0.004 0.000 2.133 5 D HA -0.180 4.460 4.640 -0.000 0.000 0.195 5 D C 2.100 178.400 176.300 0.000 0.000 0.997 5 D CA 1.703 55.703 54.000 -0.001 0.000 0.840 5 D CB -0.574 40.226 40.800 -0.001 0.000 0.947 5 D HN 0.261 nan 8.370 nan 0.000 0.452 6 T N 0.760 115.312 114.554 -0.003 0.000 2.951 6 T HA 0.029 4.379 4.350 -0.000 0.000 0.268 6 T C 2.092 176.789 174.700 -0.006 0.000 1.073 6 T CA 0.303 62.401 62.100 -0.004 0.000 1.134 6 T CB -0.033 68.831 68.868 -0.008 0.000 0.884 6 T HN 0.146 nan 8.240 nan 0.000 0.479 7 L N 0.453 121.670 121.223 -0.011 0.000 2.109 7 L HA -0.001 4.339 4.340 -0.000 0.000 0.207 7 L C 2.369 179.238 176.870 -0.002 0.000 1.086 7 L CA 0.736 55.566 54.840 -0.017 0.000 0.760 7 L CB -0.623 41.421 42.059 -0.025 0.000 0.910 7 L HN 0.221 nan 8.230 nan 0.000 0.437 8 I N 0.475 121.049 120.570 0.006 0.000 2.286 8 I HA -0.249 3.921 4.170 -0.000 0.000 0.248 8 I C 2.895 179.032 176.117 0.033 0.000 1.115 8 I CA 1.947 63.260 61.300 0.020 0.000 1.392 8 I CB -1.123 36.887 38.000 0.015 0.000 1.065 8 I HN 0.373 nan 8.210 nan 0.000 0.418 9 S N 0.493 116.208 115.700 0.026 0.000 2.377 9 S HA -0.122 4.348 4.470 -0.000 0.000 0.223 9 S C 1.735 176.365 174.600 0.049 0.000 1.030 9 S CA 1.108 59.328 58.200 0.033 0.000 0.970 9 S CB -0.856 62.356 63.200 0.021 0.000 0.830 9 S HN 0.459 nan 8.310 nan 0.000 0.473 10 N N 2.152 120.874 118.700 0.038 0.000 2.094 10 N HA -0.168 4.572 4.740 -0.000 0.000 0.191 10 N C 1.982 177.557 175.510 0.107 0.000 1.023 10 N CA 1.421 54.499 53.050 0.046 0.000 0.857 10 N CB -0.340 38.143 38.487 -0.008 0.000 1.013 10 N HN 0.614 nan 8.380 nan 0.000 0.426 11 N N 1.050 119.808 118.700 0.098 0.000 2.171 11 N HA -0.096 4.644 4.740 -0.000 0.000 0.184 11 N C 1.700 177.364 175.510 0.257 0.000 1.021 11 N CA 1.084 54.250 53.050 0.193 0.000 0.854 11 N CB 0.010 38.568 38.487 0.119 0.000 0.994 11 N HN 0.170 nan 8.380 nan 0.000 0.426 12 A N 1.713 124.620 122.820 0.145 0.000 1.858 12 A HA -0.116 4.204 4.320 -0.000 0.000 0.216 12 A C 2.236 179.880 177.584 0.099 0.000 1.190 12 A CA 1.035 53.133 52.037 0.102 0.000 0.617 12 A CB -0.997 18.038 19.000 0.059 0.000 0.827 12 A HN 0.349 nan 8.150 nan 0.000 0.443 13 L N -1.440 119.845 121.223 0.103 0.000 2.013 13 L HA -0.186 4.154 4.340 -0.000 0.000 0.212 13 L C 2.234 179.173 176.870 0.116 0.000 1.073 13 L CA 2.525 57.418 54.840 0.089 0.000 0.753 13 L CB -0.830 41.281 42.059 0.087 0.000 0.890 13 L HN 0.705 nan 8.230 nan 0.000 0.432 14 W N -0.936 120.357 121.300 -0.011 0.000 2.402 14 W HA -0.135 4.525 4.660 -0.000 0.000 0.286 14 W C 2.735 179.255 176.519 0.001 0.000 1.221 14 W CA 1.586 58.917 57.345 -0.024 0.000 1.257 14 W CB -0.396 29.044 29.460 -0.034 0.000 1.120 14 W HN 0.246 nan 8.180 nan 0.000 0.551 15 S N 0.325 115.961 115.700 -0.106 0.000 2.348 15 S HA -0.144 4.326 4.470 -0.000 0.000 0.219 15 S C 1.941 176.425 174.600 -0.194 0.000 1.033 15 S CA 1.622 59.657 58.200 -0.275 0.000 0.974 15 S CB -0.474 62.717 63.200 -0.015 0.000 0.868 15 S HN 0.259 nan 8.310 nan 0.000 0.459 16 K N 0.582 120.926 120.400 -0.093 0.000 2.034 16 K HA -0.157 4.163 4.320 -0.000 0.000 0.214 16 K C 2.371 178.914 176.600 -0.094 0.000 1.051 16 K CA 2.009 58.252 56.287 -0.072 0.000 0.931 16 K CB -0.302 32.178 32.500 -0.033 0.000 0.715 16 K HN 0.368 nan 8.250 nan 0.000 0.446 17 M N 0.578 120.107 119.600 -0.119 0.000 2.065 17 M HA -0.176 4.304 4.480 -0.000 0.000 0.259 17 M C 1.917 178.111 176.300 -0.176 0.000 1.069 17 M CA 1.658 56.884 55.300 -0.124 0.000 1.110 17 M CB -0.432 32.105 32.600 -0.104 0.000 1.328 17 M HN 0.169 nan 8.290 nan 0.000 0.405 18 L N 0.165 121.197 121.223 -0.319 0.000 2.291 18 L HA -0.058 4.282 4.340 -0.000 0.000 0.214 18 L C 2.186 179.006 176.870 -0.083 0.000 1.120 18 L CA 0.869 55.505 54.840 -0.341 0.000 0.799 18 L CB -0.646 40.956 42.059 -0.761 0.000 0.925 18 L HN 0.112 nan 8.230 nan 0.000 0.446 19 V N -1.076 118.841 119.914 0.005 0.000 2.591 19 V HA -0.180 3.940 4.120 -0.000 0.000 0.249 19 V C 2.186 178.292 176.094 0.020 0.000 1.053 19 V CA 1.284 63.631 62.300 0.078 0.000 1.068 19 V CB -0.342 31.481 31.823 0.001 0.000 0.689 19 V HN 0.471 nan 8.190 nan 0.000 0.462 20 E N -0.065 120.123 120.200 -0.020 0.000 2.112 20 E HA -0.155 4.195 4.350 -0.000 0.000 0.190 20 E C 1.807 178.394 176.600 -0.021 0.000 0.979 20 E CA 1.075 57.463 56.400 -0.020 0.000 0.814 20 E CB 0.079 29.762 29.700 -0.029 0.000 0.762 20 E HN 0.529 nan 8.360 nan 0.000 0.460 21 E N -0.324 119.851 120.200 -0.040 0.000 2.511 21 E HA 0.024 4.374 4.350 -0.000 0.000 0.209 21 E C -0.609 175.962 176.600 -0.048 0.000 0.986 21 E CA 0.054 56.428 56.400 -0.044 0.000 0.974 21 E CB 0.993 30.659 29.700 -0.056 0.000 1.030 21 E HN -0.065 nan 8.360 nan 0.000 0.490 22 D N -0.958 119.410 120.400 -0.053 0.000 3.449 22 D HA 0.099 4.739 4.640 -0.000 0.000 0.262 22 D C -2.296 173.998 176.300 -0.010 0.000 1.343 22 D CA -1.264 52.710 54.000 -0.043 0.000 0.787 22 D CB 0.476 41.225 40.800 -0.084 0.000 1.412 22 D HN -0.170 nan 8.370 nan 0.000 0.652 23 P HA -0.011 nan 4.420 nan 0.000 0.219 23 P C 1.593 178.967 177.300 0.122 0.000 1.146 23 P CA 1.137 64.324 63.100 0.145 0.000 0.808 23 P CB 0.253 32.018 31.700 0.109 0.000 0.779 24 G N -0.627 108.207 108.800 0.057 0.000 2.469 24 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.220 24 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.220 24 G C 1.362 176.261 174.900 -0.001 0.000 1.136 24 G CA 0.399 45.519 45.100 0.033 0.000 0.759 24 G HN 0.202 nan 8.290 nan 0.000 0.562 25 F N 1.041 120.863 119.950 -0.214 0.000 2.085 25 F HA -0.169 4.358 4.527 -0.000 0.000 0.299 25 F C 2.184 177.774 175.800 -0.350 0.000 1.096 25 F CA 1.863 59.645 58.000 -0.363 0.000 1.227 25 F CB -0.242 38.369 39.000 -0.648 0.000 0.983 25 F HN 0.190 nan 8.300 nan 0.000 0.482 26 F N -0.327 119.678 119.950 0.092 0.000 2.416 26 F HA 0.015 4.542 4.527 -0.000 0.000 0.296 26 F C 2.326 178.109 175.800 -0.029 0.000 1.099 26 F CA 0.704 58.712 58.000 0.013 0.000 1.427 26 F CB -0.614 38.434 39.000 0.080 0.000 1.079 26 F HN -0.086 nan 8.300 nan 0.000 0.536 27 E N 0.690 120.964 120.200 0.123 0.000 2.077 27 E HA -0.180 4.170 4.350 -0.000 0.000 0.193 27 E C 2.152 178.756 176.600 0.006 0.000 0.989 27 E CA 1.036 57.472 56.400 0.060 0.000 0.800 27 E CB 0.097 29.825 29.700 0.046 0.000 0.746 27 E HN 0.097 nan 8.360 nan 0.000 0.452 28 K N 0.117 120.486 120.400 -0.052 0.000 2.057 28 K HA -0.100 4.220 4.320 -0.000 0.000 0.206 28 K C 2.160 178.712 176.600 -0.081 0.000 1.050 28 K CA 0.838 57.075 56.287 -0.082 0.000 0.935 28 K CB -0.247 32.165 32.500 -0.147 0.000 0.715 28 K HN 0.248 nan 8.250 nan 0.000 0.439 29 L N 0.434 121.590 121.223 -0.111 0.000 2.291 29 L HA -0.044 4.296 4.340 -0.000 0.000 0.214 29 L C 2.175 179.050 176.870 0.008 0.000 1.120 29 L CA 0.527 55.327 54.840 -0.067 0.000 0.799 29 L CB -0.315 41.696 42.059 -0.079 0.000 0.925 29 L HN 0.052 nan 8.230 nan 0.000 0.446 30 A N -0.866 121.972 122.820 0.029 0.000 2.209 30 A HA -0.036 4.284 4.320 -0.000 0.000 0.212 30 A C 1.021 178.620 177.584 0.024 0.000 1.158 30 A CA 0.316 52.376 52.037 0.038 0.000 0.742 30 A CB -0.261 18.767 19.000 0.047 0.000 0.790 30 A HN 0.402 nan 8.150 nan 0.000 0.472 31 Q N -1.443 118.365 119.800 0.013 0.000 2.317 31 Q HA 0.505 4.845 4.340 -0.000 0.000 0.229 31 Q C 0.594 176.601 176.000 0.011 0.000 0.984 31 Q CA -0.018 55.791 55.803 0.009 0.000 0.911 31 Q CB 0.862 29.602 28.738 0.002 0.000 1.217 31 Q HN 0.265 nan 8.270 nan 0.000 0.501 32 A N 1.499 124.324 122.820 0.008 0.000 2.223 32 A HA -0.056 4.264 4.320 -0.000 0.000 0.222 32 A C 0.370 177.955 177.584 0.002 0.000 1.317 32 A CA 0.122 52.163 52.037 0.006 0.000 0.985 32 A CB -0.285 18.716 19.000 0.001 0.000 0.858 32 A HN 0.515 nan 8.150 nan 0.000 0.496 33 Q N 1.489 121.293 119.800 0.006 0.000 2.344 33 Q HA 0.250 4.590 4.340 -0.000 0.000 0.253 33 Q C -0.384 175.623 176.000 0.011 0.000 1.050 33 Q CA 0.483 56.290 55.803 0.007 0.000 0.912 33 Q CB -0.013 28.730 28.738 0.009 0.000 1.258 33 Q HN 0.473 nan 8.270 nan 0.000 0.443 34 K N 5.036 125.433 120.400 -0.006 0.000 2.237 34 K HA 0.321 4.641 4.320 -0.000 0.000 0.270 34 K C -2.190 174.411 176.600 0.003 0.000 1.015 34 K CA -1.653 54.622 56.287 -0.021 0.000 0.949 34 K CB 0.263 32.721 32.500 -0.068 0.000 0.976 34 K HN 0.484 nan 8.250 nan 0.000 0.472 35 P HA 0.130 nan 4.420 nan 0.000 0.271 35 P C -0.247 177.073 177.300 0.033 0.000 1.218 35 P CA -0.227 62.925 63.100 0.087 0.000 0.780 35 P CB 0.820 32.613 31.700 0.155 0.000 0.901 36 R N 0.762 121.302 120.500 0.067 0.000 2.237 36 R HA 0.225 4.565 4.340 -0.000 0.000 0.195 36 R C -0.094 175.997 176.300 -0.348 0.000 0.956 36 R CA 0.495 56.480 56.100 -0.192 0.000 1.029 36 R CB 0.150 30.244 30.300 -0.343 0.000 0.972 36 R HN 0.418 nan 8.270 nan 0.000 0.493 37 F N -0.026 119.999 119.950 0.124 0.000 2.551 37 F HA 0.346 4.873 4.527 -0.000 0.000 0.316 37 F C -0.515 175.403 175.800 0.196 0.000 1.089 37 F CA -1.394 56.701 58.000 0.157 0.000 0.915 37 F CB 1.455 40.545 39.000 0.150 0.000 1.186 37 F HN -0.259 nan 8.300 nan 0.000 0.456 38 L N 3.602 125.040 121.223 0.358 0.000 2.307 38 L HA 0.505 4.845 4.340 -0.000 0.000 0.284 38 L C -1.538 175.533 176.870 0.335 0.000 1.023 38 L CA -0.623 54.431 54.840 0.357 0.000 0.810 38 L CB 1.311 43.533 42.059 0.272 0.000 1.231 38 L HN 0.726 nan 8.230 nan 0.000 0.423 39 W N 8.023 129.409 121.300 0.143 0.000 2.417 39 W HA 0.486 5.146 4.660 -0.000 0.000 0.315 39 W C -1.505 175.058 176.519 0.074 0.000 1.045 39 W CA -0.859 56.529 57.345 0.070 0.000 1.221 39 W CB 1.494 30.979 29.460 0.042 0.000 1.309 39 W HN 0.414 nan 8.180 nan 0.000 0.453 40 I N 6.909 127.450 120.570 -0.047 0.000 2.328 40 I HA 0.451 4.621 4.170 -0.000 0.000 0.287 40 I C 0.646 176.715 176.117 -0.082 0.000 1.012 40 I CA -0.240 61.082 61.300 0.036 0.000 1.195 40 I CB 0.888 38.914 38.000 0.045 0.000 1.350 40 I HN 0.423 nan 8.210 nan 0.000 0.464 41 G N 4.358 113.234 108.800 0.128 0.000 3.022 41 G HA2 0.449 4.409 3.960 -0.000 0.000 0.284 41 G HA3 0.449 4.409 3.960 -0.000 0.000 0.284 41 G C -1.552 173.388 174.900 0.066 0.000 1.375 41 G CA -0.459 44.743 45.100 0.169 0.000 0.902 41 G HN 0.571 nan 8.290 nan 0.000 0.538 42 C N -0.258 119.064 119.300 0.037 0.000 2.405 42 C HA 0.579 5.039 4.460 -0.000 0.000 0.365 42 C C 2.176 177.136 174.990 -0.051 0.000 1.233 42 C CA -0.071 58.937 59.018 -0.018 0.000 2.230 42 C CB 0.852 28.561 27.740 -0.052 0.000 2.443 42 C HN 0.677 nan 8.230 nan 0.000 0.556 43 S N 2.372 118.035 115.700 -0.063 0.000 2.442 43 S HA -0.136 4.334 4.470 -0.000 0.000 0.236 43 S C 1.435 176.007 174.600 -0.048 0.000 1.007 43 S CA 1.413 59.567 58.200 -0.076 0.000 0.965 43 S CB -0.292 62.846 63.200 -0.104 0.000 0.773 43 S HN 0.840 nan 8.310 nan 0.000 0.504 44 D N 1.169 121.558 120.400 -0.019 0.000 2.149 44 D HA -0.111 4.529 4.640 -0.000 0.000 0.194 44 D C 0.961 177.248 176.300 -0.021 0.000 1.001 44 D CA 1.121 55.133 54.000 0.018 0.000 0.849 44 D CB -0.402 40.492 40.800 0.157 0.000 0.939 44 D HN 0.315 nan 8.370 nan 0.000 0.449 45 S N -0.216 115.438 115.700 -0.077 0.000 3.524 45 S HA -0.235 4.235 4.470 -0.000 0.000 0.377 45 S C 1.199 175.798 174.600 -0.001 0.000 0.949 45 S CA 0.121 58.294 58.200 -0.044 0.000 1.264 45 S CB -0.496 62.671 63.200 -0.056 0.000 0.918 45 S HN 0.177 nan 8.310 nan 0.000 0.517 46 R N 0.253 120.791 120.500 0.064 0.000 2.070 46 R HA 0.029 4.368 4.340 -0.000 0.000 0.233 46 R C 0.925 177.282 176.300 0.095 0.000 1.137 46 R CA 1.608 57.799 56.100 0.152 0.000 0.945 46 R CB -0.531 29.969 30.300 0.334 0.000 0.845 46 R HN 0.456 nan 8.270 nan 0.000 0.430 47 V N 3.379 123.324 119.914 0.052 0.000 2.409 47 V HA 0.265 4.385 4.120 -0.000 0.000 0.291 47 V C -2.231 173.721 176.094 -0.237 0.000 1.020 47 V CA -2.162 60.046 62.300 -0.154 0.000 0.848 47 V CB 1.883 33.511 31.823 -0.326 0.000 0.990 47 V HN 0.084 nan 8.190 nan 0.000 0.430 48 P HA 0.161 nan 4.420 nan 0.000 0.270 48 P C 0.605 177.674 177.300 -0.385 0.000 1.223 48 P CA -0.100 62.849 63.100 -0.251 0.000 0.785 48 P CB 0.802 32.381 31.700 -0.203 0.000 0.923 49 A N 1.532 124.021 122.820 -0.552 0.000 2.014 49 A HA -0.144 4.176 4.320 -0.000 0.000 0.218 49 A C 1.743 178.958 177.584 -0.616 0.000 1.163 49 A CA 1.366 52.846 52.037 -0.929 0.000 0.652 49 A CB -0.881 17.118 19.000 -1.668 0.000 0.808 49 A HN 0.537 nan 8.150 nan 0.000 0.449 50 E N -0.620 119.339 120.200 -0.402 0.000 2.208 50 E HA -0.039 4.311 4.350 -0.000 0.000 0.193 50 E C 2.075 178.550 176.600 -0.208 0.000 0.988 50 E CA 0.929 57.172 56.400 -0.262 0.000 0.828 50 E CB -0.112 29.480 29.700 -0.179 0.000 0.763 50 E HN 0.590 nan 8.360 nan 0.000 0.478 51 R N -0.255 120.115 120.500 -0.217 0.000 2.254 51 R HA 0.179 4.519 4.340 -0.000 0.000 0.195 51 R C 1.766 177.959 176.300 -0.179 0.000 0.957 51 R CA 0.125 56.125 56.100 -0.168 0.000 1.024 51 R CB 0.144 30.353 30.300 -0.152 0.000 0.952 51 R HN 0.158 nan 8.270 nan 0.000 0.484 52 L N -0.330 120.749 121.223 -0.240 0.000 2.072 52 L HA -0.075 4.264 4.340 -0.000 0.000 0.205 52 L C 2.111 178.905 176.870 -0.127 0.000 1.079 52 L CA 1.766 56.484 54.840 -0.205 0.000 0.752 52 L CB -0.014 41.898 42.059 -0.245 0.000 0.906 52 L HN 0.323 nan 8.230 nan 0.000 0.436 53 T N -5.173 109.294 114.554 -0.145 0.000 3.001 53 T HA 0.235 4.585 4.350 -0.000 0.000 0.251 53 T C 1.365 176.003 174.700 -0.105 0.000 1.040 53 T CA 0.409 62.454 62.100 -0.093 0.000 0.985 53 T CB 0.754 69.575 68.868 -0.079 0.000 1.011 53 T HN 0.359 nan 8.240 nan 0.000 0.509 54 G N 1.641 110.373 108.800 -0.114 0.000 2.160 54 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.251 54 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.251 54 G C -0.060 174.785 174.900 -0.092 0.000 1.008 54 G CA 0.281 45.329 45.100 -0.088 0.000 0.724 54 G HN 0.644 nan 8.290 nan 0.000 0.514 55 L N 0.075 121.219 121.223 -0.132 0.000 2.436 55 L HA 0.460 4.800 4.340 -0.000 0.000 0.265 55 L C 0.891 177.712 176.870 -0.082 0.000 1.168 55 L CA -0.248 54.514 54.840 -0.129 0.000 0.815 55 L CB 0.599 42.541 42.059 -0.196 0.000 1.109 55 L HN 0.273 nan 8.230 nan 0.000 0.462 56 E N 2.439 122.613 120.200 -0.044 0.000 2.249 56 E HA 0.359 4.709 4.350 -0.000 0.000 0.263 56 E C -2.362 174.232 176.600 -0.011 0.000 0.950 56 E CA -2.065 54.325 56.400 -0.017 0.000 0.827 56 E CB 0.925 30.619 29.700 -0.010 0.000 1.220 56 E HN 0.340 nan 8.360 nan 0.000 0.411 57 P HA -0.166 nan 4.420 nan 0.000 0.257 57 P C 0.674 177.969 177.300 -0.007 0.000 1.153 57 P CA 1.400 64.495 63.100 -0.009 0.000 0.762 57 P CB -0.068 31.593 31.700 -0.065 0.000 0.743 58 G N 3.295 112.119 108.800 0.041 0.000 2.205 58 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.261 58 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.261 58 G C 0.926 175.887 174.900 0.102 0.000 0.980 58 G CA 0.267 45.411 45.100 0.073 0.000 0.632 58 G HN 0.541 nan 8.290 nan 0.000 0.533 59 E N -0.322 119.937 120.200 0.099 0.000 2.358 59 E HA 0.224 4.574 4.350 -0.000 0.000 0.195 59 E C 1.260 178.015 176.600 0.257 0.000 1.010 59 E CA 0.970 57.468 56.400 0.164 0.000 0.856 59 E CB 0.044 29.823 29.700 0.130 0.000 0.795 59 E HN 0.803 nan 8.360 nan 0.000 0.504 60 L N -2.534 118.813 121.223 0.206 0.000 2.422 60 L HA 0.556 4.896 4.340 -0.000 0.000 0.264 60 L C -0.867 176.194 176.870 0.318 0.000 0.984 60 L CA -1.090 53.918 54.840 0.280 0.000 0.819 60 L CB 1.272 43.460 42.059 0.216 0.000 1.330 60 L HN -0.308 nan 8.230 nan 0.000 0.410 61 F N 2.869 122.923 119.950 0.174 0.000 2.396 61 F HA 0.706 5.232 4.527 -0.000 0.000 0.343 61 F C -0.185 175.730 175.800 0.193 0.000 1.104 61 F CA -0.236 57.862 58.000 0.163 0.000 1.161 61 F CB 1.793 40.894 39.000 0.168 0.000 1.146 61 F HN 0.285 nan 8.300 nan 0.000 0.522 62 V N 4.676 124.532 119.914 -0.096 0.000 2.656 62 V HA 0.331 4.451 4.120 -0.000 0.000 0.307 62 V C -1.293 174.795 176.094 -0.010 0.000 1.051 62 V CA -0.828 61.488 62.300 0.027 0.000 0.893 62 V CB 1.799 33.616 31.823 -0.010 0.000 0.999 62 V HN 0.745 nan 8.190 nan 0.000 0.426 63 H N 3.921 123.003 119.070 0.020 0.000 2.600 63 H HA 0.774 5.330 4.556 -0.000 0.000 0.357 63 H C -0.732 174.630 175.328 0.056 0.000 1.106 63 H CA -0.802 55.247 56.048 0.000 0.000 1.193 63 H CB 1.526 31.304 29.762 0.027 0.000 1.594 63 H HN 0.630 nan 8.280 nan 0.000 0.526 64 R N 3.440 123.628 120.500 -0.521 0.000 2.621 64 R HA 0.369 4.709 4.340 -0.000 0.000 0.284 64 R C -0.932 175.013 176.300 -0.591 0.000 0.998 64 R CA -1.026 54.818 56.100 -0.427 0.000 0.895 64 R CB 1.571 31.773 30.300 -0.162 0.000 1.195 64 R HN 0.877 nan 8.270 nan 0.000 0.450 65 N N -0.914 117.544 118.700 -0.405 0.000 3.102 65 N HA 0.288 5.028 4.740 -0.000 0.000 0.299 65 N C -1.103 174.339 175.510 -0.112 0.000 1.482 65 N CA -0.904 51.984 53.050 -0.270 0.000 0.785 65 N CB 0.714 39.111 38.487 -0.151 0.000 1.680 65 N HN 0.121 nan 8.380 nan 0.000 0.594 66 V N 0.301 120.104 119.914 -0.185 0.000 2.446 66 V HA 0.419 4.539 4.120 -0.000 0.000 0.276 66 V C 1.080 177.340 176.094 0.277 0.000 1.030 66 V CA 0.562 62.854 62.300 -0.013 0.000 1.033 66 V CB -0.578 31.169 31.823 -0.127 0.000 0.993 66 V HN 1.165 nan 8.190 nan 0.000 0.477 67 A N 5.251 128.185 122.820 0.191 0.000 2.887 67 A HA -0.212 4.108 4.320 -0.000 0.000 0.257 67 A C 0.977 178.664 177.584 0.170 0.000 1.372 67 A CA 0.760 52.912 52.037 0.190 0.000 0.879 67 A CB -2.192 16.927 19.000 0.197 0.000 1.082 67 A HN 2.089 nan 8.150 nan 0.000 0.703 68 N N -2.001 116.790 118.700 0.152 0.000 2.705 68 N HA -0.199 4.541 4.740 -0.000 0.000 0.255 68 N C -0.242 175.334 175.510 0.110 0.000 1.008 68 N CA 1.351 54.462 53.050 0.101 0.000 0.742 68 N CB -1.980 36.536 38.487 0.048 0.000 0.906 68 N HN 0.882 nan 8.380 nan 0.000 0.541 69 L N 0.096 121.427 121.223 0.178 0.000 2.399 69 L HA 0.480 4.820 4.340 -0.000 0.000 0.266 69 L C 0.716 177.612 176.870 0.043 0.000 1.114 69 L CA -0.958 53.912 54.840 0.050 0.000 0.804 69 L CB 1.634 43.625 42.059 -0.114 0.000 1.146 69 L HN 0.016 nan 8.230 nan 0.000 0.451 70 V N 4.051 123.926 119.914 -0.064 0.000 2.320 70 V HA 0.305 4.425 4.120 -0.000 0.000 0.268 70 V C 0.177 176.154 176.094 -0.195 0.000 1.021 70 V CA -0.354 61.908 62.300 -0.064 0.000 0.813 70 V CB 0.979 32.788 31.823 -0.023 0.000 1.054 70 V HN 0.486 nan 8.190 nan 0.000 0.444 71 I N 3.176 123.566 120.570 -0.300 0.000 2.634 71 I HA 0.190 4.360 4.170 -0.000 0.000 0.284 71 I C 1.747 177.743 176.117 -0.202 0.000 1.124 71 I CA -0.266 60.758 61.300 -0.459 0.000 1.417 71 I CB 0.650 38.230 38.000 -0.700 0.000 1.396 71 I HN 0.555 nan 8.210 nan 0.000 0.571 72 H N 3.047 122.041 119.070 -0.128 0.000 2.422 72 H HA -0.101 4.455 4.556 -0.000 0.000 0.298 72 H C 1.523 176.821 175.328 -0.050 0.000 1.098 72 H CA 1.897 57.907 56.048 -0.063 0.000 1.315 72 H CB -0.240 29.505 29.762 -0.030 0.000 1.382 72 H HN 0.690 nan 8.280 nan 0.000 0.523 73 T N -1.925 112.670 114.554 0.068 0.000 3.331 73 T HA 0.119 4.469 4.350 -0.000 0.000 0.282 73 T C -0.111 174.603 174.700 0.023 0.000 1.010 73 T CA -0.589 61.539 62.100 0.046 0.000 0.928 73 T CB -0.017 68.887 68.868 0.060 0.000 1.154 73 T HN -0.026 nan 8.240 nan 0.000 0.516 74 D N 1.328 121.729 120.400 0.001 0.000 2.380 74 D HA 0.256 4.896 4.640 -0.000 0.000 0.230 74 D C 1.021 177.344 176.300 0.040 0.000 1.154 74 D CA -0.845 53.183 54.000 0.047 0.000 0.859 74 D CB 0.940 41.791 40.800 0.085 0.000 1.045 74 D HN 0.036 nan 8.370 nan 0.000 0.495 75 L N 4.735 125.983 121.223 0.041 0.000 2.217 75 L HA -0.015 4.325 4.340 -0.000 0.000 0.211 75 L C 1.732 178.602 176.870 -0.000 0.000 1.107 75 L CA 1.151 56.002 54.840 0.018 0.000 0.783 75 L CB -0.914 41.157 42.059 0.021 0.000 0.919 75 L HN 0.513 nan 8.230 nan 0.000 0.442 76 N N -0.537 118.172 118.700 0.014 0.000 2.007 76 N HA -0.278 4.462 4.740 -0.000 0.000 0.197 76 N C 2.139 177.554 175.510 -0.157 0.000 1.050 76 N CA 2.117 55.149 53.050 -0.029 0.000 0.856 76 N CB -0.840 37.670 38.487 0.039 0.000 1.050 76 N HN 0.540 nan 8.380 nan 0.000 0.423 77 C N 0.698 119.893 119.300 -0.174 0.000 2.435 77 C HA 0.100 4.560 4.460 -0.000 0.000 0.279 77 C C 2.847 177.738 174.990 -0.165 0.000 1.321 77 C CA 0.249 59.048 59.018 -0.366 0.000 1.752 77 C CB -1.402 26.270 27.740 -0.113 0.000 1.959 77 C HN 0.508 nan 8.230 nan 0.000 0.500 78 L N 0.609 121.790 121.223 -0.070 0.000 2.291 78 L HA -0.029 4.311 4.340 -0.000 0.000 0.214 78 L C 2.758 179.618 176.870 -0.017 0.000 1.120 78 L CA 1.209 56.028 54.840 -0.034 0.000 0.799 78 L CB -0.477 41.573 42.059 -0.016 0.000 0.925 78 L HN 0.283 nan 8.230 nan 0.000 0.446 79 S N -0.544 115.142 115.700 -0.023 0.000 2.387 79 S HA -0.106 4.364 4.470 -0.000 0.000 0.226 79 S C 2.052 176.689 174.600 0.062 0.000 1.026 79 S CA 0.865 59.072 58.200 0.011 0.000 0.972 79 S CB -0.029 63.165 63.200 -0.010 0.000 0.814 79 S HN 0.146 nan 8.310 nan 0.000 0.477 80 V N 1.551 121.475 119.914 0.017 0.000 2.343 80 V HA -0.125 3.995 4.120 -0.000 0.000 0.247 80 V C 2.277 178.506 176.094 0.225 0.000 1.051 80 V CA 1.353 63.735 62.300 0.137 0.000 1.036 80 V CB -0.678 31.122 31.823 -0.039 0.000 0.654 80 V HN 0.328 nan 8.190 nan 0.000 0.451 81 V N -0.362 119.606 119.914 0.090 0.000 2.307 81 V HA -0.267 3.853 4.120 -0.000 0.000 0.245 81 V C 2.476 178.596 176.094 0.043 0.000 1.045 81 V CA 2.128 64.465 62.300 0.061 0.000 1.024 81 V CB -0.647 31.172 31.823 -0.005 0.000 0.651 81 V HN 0.534 nan 8.190 nan 0.000 0.449 82 Q N -0.916 118.912 119.800 0.046 0.000 2.119 82 Q HA -0.223 4.117 4.340 -0.000 0.000 0.201 82 Q C 2.205 178.237 176.000 0.054 0.000 0.972 82 Q CA 1.879 57.697 55.803 0.024 0.000 0.847 82 Q CB -0.239 28.515 28.738 0.026 0.000 0.903 82 Q HN 0.732 nan 8.270 nan 0.000 0.433 83 Y N 0.677 120.970 120.300 -0.012 0.000 2.163 83 Y HA -0.185 4.365 4.550 -0.000 0.000 0.288 83 Y C 2.232 178.053 175.900 -0.130 0.000 1.136 83 Y CA 1.818 59.895 58.100 -0.038 0.000 1.147 83 Y CB -0.564 37.918 38.460 0.037 0.000 0.987 83 Y HN 0.177 nan 8.280 nan 0.000 0.509 84 A N -0.682 122.122 122.820 -0.027 0.000 1.873 84 A HA -0.213 4.107 4.320 -0.000 0.000 0.218 84 A C 2.337 179.797 177.584 -0.206 0.000 1.193 84 A CA 2.587 54.507 52.037 -0.195 0.000 0.629 84 A CB -1.367 17.664 19.000 0.051 0.000 0.826 84 A HN 0.332 nan 8.150 nan 0.000 0.447 85 V N -0.014 119.821 119.914 -0.132 0.000 2.302 85 V HA -0.146 3.974 4.120 -0.000 0.000 0.243 85 V C 2.064 178.068 176.094 -0.151 0.000 1.036 85 V CA 2.199 64.418 62.300 -0.136 0.000 1.020 85 V CB -0.797 30.950 31.823 -0.128 0.000 0.657 85 V HN 0.477 nan 8.190 nan 0.000 0.453 86 D N -0.549 119.765 120.400 -0.144 0.000 2.234 86 D HA -0.047 4.593 4.640 -0.000 0.000 0.205 86 D C 1.814 178.008 176.300 -0.178 0.000 0.962 86 D CA 0.928 54.849 54.000 -0.131 0.000 0.855 86 D CB 0.278 41.025 40.800 -0.089 0.000 0.951 86 D HN 0.326 nan 8.370 nan 0.000 0.500 87 V N -0.366 119.373 119.914 -0.290 0.000 2.854 87 V HA 0.088 4.208 4.120 -0.000 0.000 0.236 87 V C 2.026 177.871 176.094 -0.415 0.000 1.157 87 V CA 0.254 62.322 62.300 -0.387 0.000 1.187 87 V CB 0.028 31.476 31.823 -0.626 0.000 0.949 87 V HN 0.058 nan 8.190 nan 0.000 0.488 88 L N -0.282 120.626 121.223 -0.525 0.000 2.492 88 L HA 0.179 4.518 4.340 -0.000 0.000 0.223 88 L C 0.960 177.676 176.870 -0.257 0.000 1.132 88 L CA 0.570 55.165 54.840 -0.409 0.000 0.850 88 L CB -0.370 41.375 42.059 -0.522 0.000 0.966 88 L HN 0.428 nan 8.230 nan 0.000 0.454 89 E N 0.391 120.455 120.200 -0.227 0.000 2.360 89 E HA -0.186 4.164 4.350 -0.000 0.000 0.238 89 E C 0.196 176.714 176.600 -0.136 0.000 1.186 89 E CA 0.312 56.618 56.400 -0.156 0.000 0.719 89 E CB -0.979 28.645 29.700 -0.127 0.000 1.236 89 E HN 0.386 nan 8.360 nan 0.000 0.386 90 V N -2.330 117.499 119.914 -0.140 0.000 3.178 90 V HA -0.055 4.065 4.120 -0.000 0.000 0.306 90 V C 1.191 177.218 176.094 -0.111 0.000 1.107 90 V CA 0.736 62.969 62.300 -0.111 0.000 1.195 90 V CB 1.264 33.052 31.823 -0.057 0.000 0.993 90 V HN 0.291 nan 8.190 nan 0.000 0.493 91 E N 0.546 120.669 120.200 -0.129 0.000 2.413 91 E HA 0.205 4.555 4.350 -0.000 0.000 0.203 91 E C -0.103 176.302 176.600 -0.324 0.000 0.957 91 E CA 0.161 56.457 56.400 -0.173 0.000 0.950 91 E CB 0.298 29.935 29.700 -0.105 0.000 0.957 91 E HN 0.857 nan 8.360 nan 0.000 0.497 92 H N -0.062 118.944 119.070 -0.108 0.000 2.679 92 H HA 0.414 4.970 4.556 -0.000 0.000 0.360 92 H C -0.621 174.755 175.328 0.079 0.000 1.105 92 H CA -0.533 55.542 56.048 0.045 0.000 1.196 92 H CB 1.996 31.786 29.762 0.047 0.000 1.636 92 H HN -0.072 nan 8.280 nan 0.000 0.531 93 I N 4.719 125.399 120.570 0.184 0.000 2.389 93 I HA 0.299 4.469 4.170 -0.000 0.000 0.288 93 I C -0.138 175.975 176.117 -0.007 0.000 0.999 93 I CA -0.498 60.856 61.300 0.090 0.000 1.129 93 I CB 1.648 39.666 38.000 0.030 0.000 1.288 93 I HN 0.301 nan 8.210 nan 0.000 0.444 94 I N 6.951 127.405 120.570 -0.193 0.000 2.378 94 I HA 0.427 4.597 4.170 -0.000 0.000 0.291 94 I C -0.220 175.534 176.117 -0.604 0.000 0.992 94 I CA -0.550 60.400 61.300 -0.583 0.000 1.154 94 I CB 1.722 39.108 38.000 -1.025 0.000 1.315 94 I HN 0.359 nan 8.210 nan 0.000 0.448 95 I N 5.817 126.102 120.570 -0.476 0.000 2.339 95 I HA 0.295 4.464 4.170 -0.000 0.000 0.290 95 I C -0.526 175.364 176.117 -0.379 0.000 0.994 95 I CA -0.400 60.681 61.300 -0.366 0.000 1.191 95 I CB 1.646 39.548 38.000 -0.163 0.000 1.343 95 I HN 0.554 nan 8.210 nan 0.000 0.458 96 C N 5.925 124.982 119.300 -0.404 0.000 2.346 96 C HA 0.779 5.239 4.460 -0.000 0.000 0.326 96 C C 0.700 175.677 174.990 -0.022 0.000 1.224 96 C CA -0.151 58.757 59.018 -0.183 0.000 1.408 96 C CB 0.054 27.641 27.740 -0.254 0.000 2.089 96 C HN 0.982 nan 8.230 nan 0.000 0.456 97 G N 3.025 111.808 108.800 -0.029 0.000 2.568 97 G HA2 0.735 4.695 3.960 -0.000 0.000 0.293 97 G HA3 0.735 4.695 3.960 -0.000 0.000 0.293 97 G C -1.036 173.753 174.900 -0.184 0.000 1.347 97 G CA -0.386 44.685 45.100 -0.047 0.000 1.039 97 G HN 1.031 nan 8.290 nan 0.000 0.523 98 H N -3.012 115.759 119.070 -0.498 0.000 3.029 98 H HA 0.453 5.009 4.556 -0.000 0.000 0.358 98 H C -1.649 173.366 175.328 -0.521 0.000 1.129 98 H CA -1.138 54.459 56.048 -0.753 0.000 1.230 98 H CB 0.923 30.125 29.762 -0.933 0.000 1.827 98 H HN 0.429 nan 8.280 nan 0.000 0.530 99 Y N 1.688 121.841 120.300 -0.245 0.000 2.511 99 Y HA 0.284 4.834 4.550 -0.000 0.000 0.332 99 Y C 1.728 177.450 175.900 -0.298 0.000 1.177 99 Y CA 1.407 59.382 58.100 -0.209 0.000 1.422 99 Y CB 0.924 39.320 38.460 -0.107 0.000 1.271 99 Y HN 1.169 nan 8.280 nan 0.000 0.550 100 G N 0.588 109.320 108.800 -0.113 0.000 2.176 100 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.253 100 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.253 100 G C 0.216 174.935 174.900 -0.303 0.000 0.979 100 G CA -0.376 44.625 45.100 -0.164 0.000 0.641 100 G HN 0.916 nan 8.290 nan 0.000 0.530 101 C N 1.908 120.894 119.300 -0.523 0.000 2.517 101 C HA 0.453 4.913 4.460 -0.000 0.000 0.403 101 C C 2.389 177.260 174.990 -0.197 0.000 1.467 101 C CA 1.043 59.711 59.018 -0.583 0.000 1.542 101 C CB -0.413 27.080 27.740 -0.411 0.000 2.482 101 C HN 1.061 nan 8.230 nan 0.000 0.610 102 G N 4.727 113.472 108.800 -0.092 0.000 2.432 102 G HA2 -0.043 3.917 3.960 -0.000 0.000 0.219 102 G HA3 -0.043 3.917 3.960 -0.000 0.000 0.219 102 G C 1.557 176.447 174.900 -0.016 0.000 1.135 102 G CA 1.001 46.080 45.100 -0.035 0.000 0.767 102 G HN 1.065 nan 8.290 nan 0.000 0.550 103 G N 0.533 109.343 108.800 0.017 0.000 2.421 103 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.216 103 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.216 103 G C 1.790 176.700 174.900 0.017 0.000 1.171 103 G CA 1.282 46.410 45.100 0.047 0.000 0.775 103 G HN 0.308 nan 8.290 nan 0.000 0.543 104 V N 0.703 120.610 119.914 -0.011 0.000 2.261 104 V HA -0.275 3.845 4.120 -0.000 0.000 0.246 104 V C 2.773 178.821 176.094 -0.077 0.000 1.047 104 V CA 2.398 64.677 62.300 -0.034 0.000 1.015 104 V CB -0.741 31.056 31.823 -0.042 0.000 0.642 104 V HN 0.522 nan 8.190 nan 0.000 0.446 105 Q N -0.023 119.729 119.800 -0.080 0.000 2.152 105 Q HA -0.249 4.091 4.340 -0.000 0.000 0.206 105 Q C 2.108 178.042 176.000 -0.111 0.000 0.985 105 Q CA 2.216 57.962 55.803 -0.096 0.000 0.863 105 Q CB -0.294 28.399 28.738 -0.074 0.000 0.904 105 Q HN 0.656 nan 8.270 nan 0.000 0.422 106 A N 0.014 122.789 122.820 -0.076 0.000 2.067 106 A HA 0.093 4.413 4.320 -0.000 0.000 0.217 106 A C 2.148 179.678 177.584 -0.091 0.000 1.156 106 A CA 1.081 53.077 52.037 -0.068 0.000 0.683 106 A CB -0.587 18.397 19.000 -0.026 0.000 0.808 106 A HN 0.538 nan 8.150 nan 0.000 0.455 107 A N -0.250 122.508 122.820 -0.103 0.000 1.858 107 A HA -0.035 4.285 4.320 -0.000 0.000 0.216 107 A C 2.206 179.613 177.584 -0.294 0.000 1.190 107 A CA 1.953 53.908 52.037 -0.136 0.000 0.617 107 A CB -0.932 18.008 19.000 -0.100 0.000 0.827 107 A HN 0.363 nan 8.150 nan 0.000 0.443 108 V N 0.128 119.782 119.914 -0.433 0.000 2.323 108 V HA -0.218 3.902 4.120 -0.000 0.000 0.244 108 V C 2.303 178.102 176.094 -0.492 0.000 1.041 108 V CA 2.145 63.984 62.300 -0.768 0.000 1.025 108 V CB -0.920 30.401 31.823 -0.837 0.000 0.656 108 V HN 0.637 nan 8.190 nan 0.000 0.451 109 E N 0.011 120.036 120.200 -0.292 0.000 2.347 109 E HA -0.131 4.219 4.350 -0.000 0.000 0.196 109 E C 0.861 177.387 176.600 -0.124 0.000 1.008 109 E CA 0.343 56.639 56.400 -0.173 0.000 0.852 109 E CB -0.281 29.349 29.700 -0.116 0.000 0.783 109 E HN 0.670 nan 8.360 nan 0.000 0.505 110 N N 1.758 120.379 118.700 -0.132 0.000 2.689 110 N HA -0.116 4.624 4.740 -0.000 0.000 0.263 110 N C -2.302 173.185 175.510 -0.039 0.000 0.987 110 N CA -0.583 52.421 53.050 -0.077 0.000 0.782 110 N CB -0.119 38.328 38.487 -0.066 0.000 0.903 110 N HN 0.071 nan 8.380 nan 0.000 0.547 111 P HA 0.049 nan 4.420 nan 0.000 0.274 111 P C -0.503 176.793 177.300 -0.007 0.000 1.260 111 P CA 0.250 63.339 63.100 -0.018 0.000 0.793 111 P CB 0.445 32.134 31.700 -0.019 0.000 1.048 112 E N 0.164 120.363 120.200 -0.001 0.000 1.892 112 E HA 0.117 4.467 4.350 -0.000 0.000 0.271 112 E C 0.536 177.140 176.600 0.005 0.000 1.146 112 E CA -0.068 56.335 56.400 0.005 0.000 1.096 112 E CB -0.704 28.999 29.700 0.006 0.000 1.155 112 E HN 0.319 nan 8.360 nan 0.000 0.458 113 L N 1.198 122.426 121.223 0.008 0.000 2.558 113 L HA 0.201 4.541 4.340 -0.000 0.000 0.225 113 L C 1.220 178.097 176.870 0.012 0.000 1.128 113 L CA 0.214 55.058 54.840 0.008 0.000 0.868 113 L CB -0.388 41.676 42.059 0.009 0.000 1.006 113 L HN 0.645 nan 8.230 nan 0.000 0.454 114 G N 0.396 109.206 108.800 0.017 0.000 2.466 114 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.218 114 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.218 114 G C 0.153 175.072 174.900 0.031 0.000 1.237 114 G CA -0.059 45.053 45.100 0.019 0.000 0.954 114 G HN -0.017 nan 8.290 nan 0.000 0.580 115 L N 0.369 121.610 121.223 0.030 0.000 2.129 115 L HA 0.076 4.416 4.340 -0.000 0.000 0.212 115 L C 2.649 179.563 176.870 0.073 0.000 1.087 115 L CA 3.012 57.879 54.840 0.045 0.000 0.757 115 L CB -0.584 41.495 42.059 0.033 0.000 0.896 115 L HN 0.838 nan 8.230 nan 0.000 0.434 116 I N -0.156 120.451 120.570 0.061 0.000 2.423 116 I HA -0.310 3.860 4.170 -0.000 0.000 0.254 116 I C 2.017 178.222 176.117 0.148 0.000 1.151 116 I CA 1.530 62.888 61.300 0.095 0.000 1.421 116 I CB -0.599 37.428 38.000 0.045 0.000 1.079 116 I HN 0.431 nan 8.210 nan 0.000 0.431 117 N N 0.471 119.230 118.700 0.099 0.000 2.205 117 N HA -0.198 4.542 4.740 -0.000 0.000 0.186 117 N C 1.530 177.104 175.510 0.108 0.000 1.015 117 N CA 1.269 54.373 53.050 0.089 0.000 0.862 117 N CB -0.202 38.316 38.487 0.052 0.000 0.986 117 N HN 0.481 nan 8.380 nan 0.000 0.429 118 N N 0.366 119.141 118.700 0.125 0.000 2.084 118 N HA -0.208 4.532 4.740 -0.000 0.000 0.190 118 N C 1.427 177.050 175.510 0.189 0.000 1.030 118 N CA 0.804 53.927 53.050 0.122 0.000 0.849 118 N CB -0.474 38.085 38.487 0.120 0.000 1.012 118 N HN 0.465 nan 8.380 nan 0.000 0.423 119 W N 2.267 123.619 121.300 0.088 0.000 2.321 119 W HA -0.136 4.524 4.660 -0.000 0.000 0.306 119 W C 1.594 178.207 176.519 0.157 0.000 1.217 119 W CA 0.949 58.377 57.345 0.138 0.000 1.257 119 W CB -0.213 29.293 29.460 0.077 0.000 1.145 119 W HN 0.054 nan 8.180 nan 0.000 0.509 120 L N 0.275 121.643 121.223 0.243 0.000 2.395 120 L HA -0.165 4.175 4.340 -0.000 0.000 0.218 120 L C 2.418 179.315 176.870 0.045 0.000 1.130 120 L CA 0.173 55.094 54.840 0.135 0.000 0.826 120 L CB -0.736 41.397 42.059 0.124 0.000 0.941 120 L HN -0.064 nan 8.230 nan 0.000 0.451 121 L N -0.783 120.442 121.223 0.005 0.000 2.187 121 L HA -0.246 4.093 4.340 -0.000 0.000 0.213 121 L C 2.617 179.412 176.870 -0.126 0.000 1.100 121 L CA 0.892 55.696 54.840 -0.061 0.000 0.765 121 L CB -0.721 41.272 42.059 -0.110 0.000 0.904 121 L HN 0.414 nan 8.230 nan 0.000 0.437 122 H N -0.350 118.668 119.070 -0.087 0.000 2.421 122 H HA -0.100 4.456 4.556 -0.000 0.000 0.298 122 H C 2.318 177.617 175.328 -0.048 0.000 1.087 122 H CA 1.570 57.548 56.048 -0.117 0.000 1.330 122 H CB 0.116 29.712 29.762 -0.276 0.000 1.388 122 H HN 0.415 nan 8.280 nan 0.000 0.526 123 I N 0.329 120.944 120.570 0.075 0.000 2.333 123 I HA -0.159 4.011 4.170 -0.000 0.000 0.246 123 I C 2.567 178.744 176.117 0.101 0.000 1.106 123 I CA 0.617 61.964 61.300 0.078 0.000 1.411 123 I CB -0.158 37.874 38.000 0.053 0.000 1.082 123 I HN 0.021 nan 8.210 nan 0.000 0.420 124 R N 0.879 121.425 120.500 0.076 0.000 2.139 124 R HA -0.186 4.154 4.340 -0.000 0.000 0.243 124 R C 1.697 178.163 176.300 0.277 0.000 1.145 124 R CA 1.460 57.636 56.100 0.127 0.000 0.976 124 R CB -0.435 29.956 30.300 0.151 0.000 0.866 124 R HN 0.422 nan 8.270 nan 0.000 0.449 125 D N 0.569 121.093 120.400 0.206 0.000 2.144 125 D HA -0.110 4.530 4.640 -0.000 0.000 0.200 125 D C 1.887 178.312 176.300 0.209 0.000 0.978 125 D CA 1.095 55.221 54.000 0.210 0.000 0.833 125 D CB -0.012 40.849 40.800 0.102 0.000 0.961 125 D HN 0.266 nan 8.370 nan 0.000 0.470 126 I N 0.361 121.048 120.570 0.194 0.000 2.439 126 I HA -0.158 4.011 4.170 -0.000 0.000 0.251 126 I C 2.508 178.778 176.117 0.256 0.000 1.139 126 I CA 0.411 61.848 61.300 0.229 0.000 1.438 126 I CB -0.171 37.968 38.000 0.232 0.000 1.085 126 I HN 0.183 nan 8.210 nan 0.000 0.427 127 W N 2.011 123.298 121.300 -0.020 0.000 2.363 127 W HA -0.217 4.443 4.660 -0.000 0.000 0.296 127 W C 1.645 178.029 176.519 -0.224 0.000 1.212 127 W CA 1.438 58.676 57.345 -0.178 0.000 1.260 127 W CB -0.320 28.914 29.460 -0.376 0.000 1.131 127 W HN 0.094 nan 8.180 nan 0.000 0.530 128 F N 0.811 120.822 119.950 0.101 0.000 2.530 128 F HA 0.042 4.569 4.527 -0.000 0.000 0.292 128 F C 2.484 178.237 175.800 -0.078 0.000 1.109 128 F CA 1.177 59.154 58.000 -0.039 0.000 1.450 128 F CB -0.551 38.483 39.000 0.058 0.000 1.114 128 F HN -0.281 nan 8.300 nan 0.000 0.560 129 K N -0.144 120.299 120.400 0.073 0.000 2.103 129 K HA -0.159 4.161 4.320 -0.000 0.000 0.207 129 K C 0.710 177.126 176.600 -0.306 0.000 1.048 129 K CA 1.403 57.607 56.287 -0.138 0.000 0.930 129 K CB -0.084 32.271 32.500 -0.241 0.000 0.716 129 K HN 0.261 nan 8.250 nan 0.000 0.444 130 H N -0.383 118.680 119.070 -0.012 0.000 2.481 130 H HA 0.127 4.683 4.556 -0.000 0.000 0.273 130 H C 0.894 176.128 175.328 -0.157 0.000 1.145 130 H CA -0.099 55.913 56.048 -0.060 0.000 0.964 130 H CB 0.894 30.629 29.762 -0.044 0.000 1.722 130 H HN 0.150 nan 8.280 nan 0.000 0.573 131 S N 0.012 115.652 115.700 -0.099 0.000 2.400 131 S HA -0.136 4.334 4.470 -0.000 0.000 0.232 131 S C 2.117 176.619 174.600 -0.164 0.000 1.025 131 S CA 1.389 59.466 58.200 -0.205 0.000 0.993 131 S CB 0.346 63.499 63.200 -0.078 0.000 0.808 131 S HN 0.363 nan 8.310 nan 0.000 0.478 132 S N 1.054 116.706 115.700 -0.080 0.000 2.336 132 S HA 0.107 4.577 4.470 -0.000 0.000 0.216 132 S C 1.786 176.349 174.600 -0.062 0.000 1.032 132 S CA 0.965 59.129 58.200 -0.060 0.000 0.973 132 S CB -0.560 62.622 63.200 -0.030 0.000 0.888 132 S HN 0.627 nan 8.310 nan 0.000 0.455 133 L N 1.314 122.515 121.223 -0.037 0.000 2.043 133 L HA -0.131 4.209 4.340 -0.000 0.000 0.212 133 L C 1.998 178.827 176.870 -0.068 0.000 1.075 133 L CA 1.571 56.388 54.840 -0.038 0.000 0.752 133 L CB -0.285 41.764 42.059 -0.016 0.000 0.891 133 L HN 0.301 nan 8.230 nan 0.000 0.432 134 L N -0.219 120.935 121.223 -0.114 0.000 2.109 134 L HA -0.059 4.281 4.340 -0.000 0.000 0.207 134 L C 2.625 179.393 176.870 -0.170 0.000 1.086 134 L CA 1.105 55.845 54.840 -0.167 0.000 0.760 134 L CB -0.893 40.962 42.059 -0.340 0.000 0.910 134 L HN 0.415 nan 8.230 nan 0.000 0.437 135 G N -0.039 108.651 108.800 -0.184 0.000 2.471 135 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.219 135 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.219 135 G C 1.252 176.113 174.900 -0.066 0.000 1.125 135 G CA 0.707 45.726 45.100 -0.134 0.000 0.775 135 G HN 0.624 nan 8.290 nan 0.000 0.548 136 E N -0.223 119.944 120.200 -0.055 0.000 2.474 136 E HA 0.184 4.534 4.350 -0.000 0.000 0.195 136 E C 1.164 177.749 176.600 -0.023 0.000 1.039 136 E CA -0.411 55.969 56.400 -0.033 0.000 0.881 136 E CB -0.182 29.500 29.700 -0.030 0.000 0.970 136 E HN 0.575 nan 8.360 nan 0.000 0.486 137 M N 0.354 119.940 119.600 -0.024 0.000 2.598 137 M HA 0.611 5.091 4.480 -0.000 0.000 0.317 137 M C -2.520 173.784 176.300 0.006 0.000 1.201 137 M CA -2.605 52.690 55.300 -0.009 0.000 0.971 137 M CB 1.026 33.622 32.600 -0.007 0.000 1.657 137 M HN -0.348 nan 8.290 nan 0.000 0.470 138 P HA 0.033 nan 4.420 nan 0.000 0.267 138 P C -0.362 176.963 177.300 0.042 0.000 1.200 138 P CA 0.229 63.343 63.100 0.023 0.000 0.772 138 P CB 0.481 32.191 31.700 0.017 0.000 0.855 139 Q N 1.271 121.104 119.800 0.054 0.000 2.156 139 Q HA -0.243 4.096 4.340 -0.000 0.000 0.211 139 Q C 1.883 177.924 176.000 0.069 0.000 0.995 139 Q CA 2.116 57.966 55.803 0.078 0.000 0.877 139 Q CB -0.374 28.402 28.738 0.064 0.000 0.920 139 Q HN 0.585 nan 8.270 nan 0.000 0.416 140 E N -0.107 120.120 120.200 0.045 0.000 2.106 140 E HA -0.158 4.192 4.350 -0.000 0.000 0.192 140 E C 1.848 178.473 176.600 0.041 0.000 0.984 140 E CA 0.725 57.147 56.400 0.036 0.000 0.806 140 E CB -0.192 29.521 29.700 0.023 0.000 0.750 140 E HN 0.289 nan 8.360 nan 0.000 0.458 141 R N 1.095 121.618 120.500 0.039 0.000 2.299 141 R HA 0.053 4.393 4.340 -0.000 0.000 0.197 141 R C 1.989 178.326 176.300 0.061 0.000 0.971 141 R CA 0.122 56.243 56.100 0.036 0.000 1.030 141 R CB 0.160 30.471 30.300 0.018 0.000 0.932 141 R HN 0.012 nan 8.270 nan 0.000 0.477 142 R N -0.410 120.146 120.500 0.094 0.000 2.153 142 R HA -0.038 4.302 4.340 -0.000 0.000 0.218 142 R C 1.745 178.146 176.300 0.169 0.000 1.072 142 R CA 0.592 56.781 56.100 0.149 0.000 0.990 142 R CB 0.019 30.475 30.300 0.260 0.000 0.889 142 R HN 0.087 nan 8.270 nan 0.000 0.452 143 L N 0.839 122.135 121.223 0.120 0.000 2.072 143 L HA -0.137 4.203 4.340 -0.000 0.000 0.205 143 L C 1.531 178.462 176.870 0.101 0.000 1.079 143 L CA 1.774 56.666 54.840 0.086 0.000 0.752 143 L CB -0.281 41.803 42.059 0.042 0.000 0.906 143 L HN 0.106 nan 8.230 nan 0.000 0.436 144 D N -1.671 118.805 120.400 0.127 0.000 2.234 144 D HA -0.097 4.543 4.640 -0.000 0.000 0.205 144 D C 1.873 178.298 176.300 0.207 0.000 0.962 144 D CA 1.425 55.562 54.000 0.229 0.000 0.855 144 D CB 0.162 41.052 40.800 0.150 0.000 0.951 144 D HN 0.329 nan 8.370 nan 0.000 0.500 145 T N 1.589 116.216 114.554 0.122 0.000 2.812 145 T HA -0.092 4.258 4.350 -0.000 0.000 0.264 145 T C 1.927 176.666 174.700 0.064 0.000 1.042 145 T CA 0.180 62.328 62.100 0.080 0.000 1.140 145 T CB -0.181 68.710 68.868 0.038 0.000 0.870 145 T HN 0.012 nan 8.240 nan 0.000 0.445 146 L N 1.309 122.589 121.223 0.095 0.000 2.127 146 L HA -0.049 4.291 4.340 -0.000 0.000 0.211 146 L C 2.587 179.494 176.870 0.063 0.000 1.089 146 L CA 1.297 56.200 54.840 0.105 0.000 0.757 146 L CB -1.143 41.017 42.059 0.168 0.000 0.899 146 L HN 0.424 nan 8.230 nan 0.000 0.434 147 C N -0.103 119.226 119.300 0.047 0.000 2.453 147 C HA -0.138 4.322 4.460 -0.000 0.000 0.277 147 C C 2.586 177.555 174.990 -0.035 0.000 1.262 147 C CA 1.197 60.202 59.018 -0.022 0.000 1.718 147 C CB -0.827 26.860 27.740 -0.089 0.000 2.031 147 C HN 0.665 nan 8.230 nan 0.000 0.480 148 E N 0.241 120.448 120.200 0.012 0.000 2.152 148 E HA -0.117 4.233 4.350 -0.000 0.000 0.192 148 E C 2.105 178.714 176.600 0.014 0.000 0.983 148 E CA 0.996 57.410 56.400 0.024 0.000 0.818 148 E CB -0.171 29.582 29.700 0.088 0.000 0.758 148 E HN 0.664 nan 8.360 nan 0.000 0.467 149 L N 1.074 122.296 121.223 -0.001 0.000 2.072 149 L HA -0.157 4.183 4.340 -0.000 0.000 0.205 149 L C 2.384 179.284 176.870 0.049 0.000 1.079 149 L CA 0.814 55.635 54.840 -0.031 0.000 0.752 149 L CB -0.333 41.665 42.059 -0.103 0.000 0.906 149 L HN 0.140 nan 8.230 nan 0.000 0.436 150 N N 0.021 118.754 118.700 0.054 0.000 2.069 150 N HA -0.183 4.557 4.740 -0.000 0.000 0.191 150 N C 1.708 177.248 175.510 0.051 0.000 1.031 150 N CA 1.601 54.687 53.050 0.061 0.000 0.852 150 N CB -0.203 38.310 38.487 0.045 0.000 1.018 150 N HN 0.018 nan 8.380 nan 0.000 0.423 151 V N 0.755 120.688 119.914 0.032 0.000 2.343 151 V HA -0.237 3.883 4.120 -0.000 0.000 0.247 151 V C 2.319 178.447 176.094 0.057 0.000 1.051 151 V CA 1.771 64.087 62.300 0.027 0.000 1.036 151 V CB -0.503 31.328 31.823 0.014 0.000 0.654 151 V HN 0.370 nan 8.190 nan 0.000 0.451 152 M N -0.780 118.869 119.600 0.082 0.000 2.086 152 M HA -0.163 4.317 4.480 -0.000 0.000 0.261 152 M C 2.268 178.668 176.300 0.167 0.000 1.067 152 M CA 1.733 57.114 55.300 0.134 0.000 1.116 152 M CB -0.510 32.170 32.600 0.134 0.000 1.348 152 M HN 0.254 nan 8.290 nan 0.000 0.407 153 E N 0.127 120.422 120.200 0.158 0.000 2.150 153 E HA -0.151 4.199 4.350 -0.000 0.000 0.193 153 E C 2.154 178.815 176.600 0.101 0.000 0.985 153 E CA 0.969 57.458 56.400 0.148 0.000 0.814 153 E CB -0.246 29.558 29.700 0.172 0.000 0.752 153 E HN 0.527 nan 8.360 nan 0.000 0.466 154 Q N 0.348 120.184 119.800 0.060 0.000 2.119 154 Q HA -0.050 4.290 4.340 -0.000 0.000 0.201 154 Q C 2.483 178.498 176.000 0.026 0.000 0.972 154 Q CA 0.553 56.367 55.803 0.019 0.000 0.847 154 Q CB -0.731 28.008 28.738 0.002 0.000 0.903 154 Q HN 0.153 nan 8.270 nan 0.000 0.433 155 V N 0.628 120.570 119.914 0.047 0.000 2.332 155 V HA -0.277 3.843 4.120 -0.000 0.000 0.248 155 V C 2.070 178.200 176.094 0.061 0.000 1.055 155 V CA 1.772 64.102 62.300 0.050 0.000 1.038 155 V CB -0.724 31.145 31.823 0.076 0.000 0.651 155 V HN 0.229 nan 8.190 nan 0.000 0.450 156 Y N 1.938 122.163 120.300 -0.124 0.000 2.070 156 Y HA -0.255 4.295 4.550 -0.000 0.000 0.280 156 Y C 2.592 178.290 175.900 -0.336 0.000 1.148 156 Y CA 1.932 59.843 58.100 -0.315 0.000 1.125 156 Y CB -0.742 37.455 38.460 -0.437 0.000 0.975 156 Y HN 0.327 nan 8.280 nan 0.000 0.492 157 N N 0.143 118.829 118.700 -0.025 0.000 2.094 157 N HA -0.207 4.533 4.740 -0.000 0.000 0.191 157 N C 1.890 177.401 175.510 0.001 0.000 1.023 157 N CA 1.575 54.664 53.050 0.064 0.000 0.857 157 N CB -0.959 37.555 38.487 0.046 0.000 1.013 157 N HN 0.399 nan 8.380 nan 0.000 0.426 158 L N 0.795 121.992 121.223 -0.043 0.000 2.046 158 L HA 0.045 4.385 4.340 -0.000 0.000 0.208 158 L C 2.068 178.849 176.870 -0.149 0.000 1.077 158 L CA 1.907 56.702 54.840 -0.075 0.000 0.747 158 L CB -1.184 40.836 42.059 -0.065 0.000 0.896 158 L HN 0.175 nan 8.230 nan 0.000 0.432 159 G N -1.843 106.865 108.800 -0.152 0.000 2.432 159 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.219 159 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.219 159 G C 1.348 176.196 174.900 -0.086 0.000 1.135 159 G CA 1.095 46.113 45.100 -0.136 0.000 0.767 159 G HN 0.669 nan 8.290 nan 0.000 0.550 160 H N 0.257 119.263 119.070 -0.106 0.000 2.548 160 H HA 0.160 4.715 4.556 -0.000 0.000 0.268 160 H C 1.554 176.801 175.328 -0.134 0.000 0.975 160 H CA -0.026 55.937 56.048 -0.142 0.000 1.195 160 H CB 0.272 29.887 29.762 -0.244 0.000 1.397 160 H HN 0.410 nan 8.280 nan 0.000 0.572 161 S N 0.784 116.473 115.700 -0.017 0.000 2.568 161 S HA -0.072 4.398 4.470 -0.000 0.000 0.282 161 S C 1.854 176.410 174.600 -0.073 0.000 1.338 161 S CA -0.017 58.154 58.200 -0.048 0.000 1.045 161 S CB 1.364 64.530 63.200 -0.057 0.000 0.873 161 S HN 0.432 nan 8.310 nan 0.000 0.516 162 T N 1.420 115.936 114.554 -0.063 0.000 2.721 162 T HA -0.218 4.132 4.350 -0.000 0.000 0.268 162 T C 1.576 176.226 174.700 -0.083 0.000 1.038 162 T CA 1.737 63.800 62.100 -0.061 0.000 1.145 162 T CB -0.900 67.939 68.868 -0.048 0.000 0.858 162 T HN 0.607 nan 8.240 nan 0.000 0.459 163 I N 0.637 121.147 120.570 -0.099 0.000 2.142 163 I HA -0.108 4.062 4.170 -0.000 0.000 0.240 163 I C 2.806 178.799 176.117 -0.208 0.000 1.078 163 I CA 1.229 62.454 61.300 -0.124 0.000 1.343 163 I CB -0.489 37.445 38.000 -0.110 0.000 1.046 163 I HN 0.121 nan 8.210 nan 0.000 0.405 164 M N -0.099 119.321 119.600 -0.301 0.000 2.159 164 M HA -0.189 4.291 4.480 -0.000 0.000 0.263 164 M C 2.339 178.356 176.300 -0.472 0.000 1.063 164 M CA 1.665 56.614 55.300 -0.585 0.000 1.110 164 M CB -1.214 30.916 32.600 -0.784 0.000 1.374 164 M HN 0.299 nan 8.290 nan 0.000 0.411 165 Q N 0.029 119.711 119.800 -0.196 0.000 2.050 165 Q HA -0.110 4.230 4.340 -0.000 0.000 0.202 165 Q C 2.207 178.219 176.000 0.020 0.000 0.980 165 Q CA 2.160 57.964 55.803 0.001 0.000 0.840 165 Q CB -0.631 28.121 28.738 0.023 0.000 0.898 165 Q HN 0.689 nan 8.270 nan 0.000 0.424 166 S N 0.323 116.001 115.700 -0.036 0.000 2.428 166 S HA 0.066 4.536 4.470 -0.000 0.000 0.230 166 S C 2.113 176.701 174.600 -0.021 0.000 1.014 166 S CA 0.719 58.908 58.200 -0.017 0.000 0.957 166 S CB -0.142 63.039 63.200 -0.031 0.000 0.784 166 S HN 0.348 nan 8.310 nan 0.000 0.499 167 A N 1.745 124.517 122.820 -0.081 0.000 1.858 167 A HA -0.025 4.295 4.320 -0.000 0.000 0.216 167 A C 1.981 179.586 177.584 0.035 0.000 1.190 167 A CA 1.292 53.276 52.037 -0.089 0.000 0.617 167 A CB -1.242 17.621 19.000 -0.229 0.000 0.827 167 A HN 0.677 nan 8.150 nan 0.000 0.443 168 W N 0.288 121.568 121.300 -0.032 0.000 2.374 168 W HA -0.068 4.592 4.660 -0.000 0.000 0.288 168 W C 2.249 178.752 176.519 -0.026 0.000 1.218 168 W CA 1.484 58.810 57.345 -0.031 0.000 1.245 168 W CB -0.362 29.081 29.460 -0.027 0.000 1.126 168 W HN 0.517 nan 8.180 nan 0.000 0.545 169 K N 1.280 121.798 120.400 0.197 0.000 2.361 169 K HA -0.056 4.264 4.320 -0.000 0.000 0.196 169 K C 1.795 178.433 176.600 0.063 0.000 1.039 169 K CA 0.472 56.823 56.287 0.107 0.000 1.001 169 K CB -0.069 32.481 32.500 0.083 0.000 0.795 169 K HN 0.072 nan 8.250 nan 0.000 0.495 170 R N -0.109 120.425 120.500 0.056 0.000 2.356 170 R HA 0.127 4.467 4.340 -0.000 0.000 0.234 170 R C 0.426 176.746 176.300 0.033 0.000 0.929 170 R CA 0.642 56.760 56.100 0.030 0.000 1.084 170 R CB -0.169 30.137 30.300 0.011 0.000 1.105 170 R HN 0.195 nan 8.270 nan 0.000 0.515 171 G N 1.488 110.323 108.800 0.058 0.000 2.249 171 G HA2 -0.389 3.571 3.960 -0.000 0.000 0.273 171 G HA3 -0.389 3.571 3.960 -0.000 0.000 0.273 171 G C -0.241 174.688 174.900 0.048 0.000 1.036 171 G CA 0.700 45.831 45.100 0.051 0.000 0.824 171 G HN 0.655 nan 8.290 nan 0.000 0.504 172 Q N -0.063 119.773 119.800 0.059 0.000 2.288 172 Q HA 0.445 4.784 4.340 -0.000 0.000 0.254 172 Q C 0.242 176.288 176.000 0.076 0.000 0.932 172 Q CA -0.432 55.394 55.803 0.037 0.000 0.902 172 Q CB 0.452 29.190 28.738 -0.001 0.000 1.203 172 Q HN 0.282 nan 8.270 nan 0.000 0.415 173 K N 3.224 123.643 120.400 0.032 0.000 2.284 173 K HA 0.312 4.632 4.320 -0.000 0.000 0.287 173 K C -1.454 175.144 176.600 -0.002 0.000 1.081 173 K CA -0.259 56.045 56.287 0.029 0.000 0.910 173 K CB 0.837 33.332 32.500 -0.008 0.000 1.088 173 K HN 0.402 nan 8.250 nan 0.000 0.478 174 V N 2.633 122.590 119.914 0.072 0.000 2.668 174 V HA 0.223 4.343 4.120 -0.000 0.000 0.304 174 V C -0.513 175.649 176.094 0.113 0.000 1.071 174 V CA -0.928 61.379 62.300 0.013 0.000 0.894 174 V CB 2.214 34.008 31.823 -0.049 0.000 1.008 174 V HN 0.666 nan 8.190 nan 0.000 0.425 175 T N 5.771 120.288 114.554 -0.061 0.000 2.797 175 T HA 0.686 5.036 4.350 -0.000 0.000 0.279 175 T C -0.252 174.494 174.700 0.077 0.000 0.991 175 T CA -0.235 61.862 62.100 -0.006 0.000 0.979 175 T CB 1.293 70.111 68.868 -0.083 0.000 0.943 175 T HN 0.407 nan 8.240 nan 0.000 0.444 176 I N 3.729 124.327 120.570 0.046 0.000 2.385 176 I HA 0.386 4.555 4.170 -0.000 0.000 0.294 176 I C 0.338 176.361 176.117 -0.157 0.000 0.988 176 I CA -0.780 60.543 61.300 0.038 0.000 1.265 176 I CB 0.848 38.893 38.000 0.075 0.000 1.388 176 I HN 0.529 nan 8.210 nan 0.000 0.480 177 H N 3.487 122.494 119.070 -0.104 0.000 2.747 177 H HA 0.532 5.088 4.556 -0.000 0.000 0.371 177 H C -0.301 174.869 175.328 -0.264 0.000 1.161 177 H CA -0.925 55.012 56.048 -0.184 0.000 1.167 177 H CB 2.454 31.958 29.762 -0.430 0.000 1.732 177 H HN 0.736 nan 8.280 nan 0.000 0.544 178 G N 1.696 110.500 108.800 0.007 0.000 2.728 178 G HA2 0.338 4.298 3.960 -0.000 0.000 0.296 178 G HA3 0.338 4.298 3.960 -0.000 0.000 0.296 178 G C -1.384 173.688 174.900 0.287 0.000 1.401 178 G CA -0.370 44.755 45.100 0.041 0.000 1.007 178 G HN 0.311 nan 8.290 nan 0.000 0.527 179 W N 0.764 122.055 121.300 -0.014 0.000 2.869 179 W HA 0.871 5.531 4.660 -0.000 0.000 0.345 179 W C 0.126 176.634 176.519 -0.019 0.000 1.191 179 W CA -1.591 55.759 57.345 0.009 0.000 1.104 179 W CB 2.189 31.653 29.460 0.006 0.000 1.471 179 W HN 0.819 nan 8.180 nan 0.000 0.612 180 A N 0.961 123.947 122.820 0.276 0.000 2.577 180 A HA 0.686 5.006 4.320 -0.000 0.000 0.297 180 A C -2.140 175.557 177.584 0.188 0.000 1.060 180 A CA -0.766 51.295 52.037 0.040 0.000 0.697 180 A CB 0.749 19.611 19.000 -0.230 0.000 1.281 180 A HN 0.662 nan 8.150 nan 0.000 0.402 181 Y N -0.000 120.371 120.300 0.118 0.000 2.524 181 Y HA 0.864 5.414 4.550 -0.000 0.000 0.344 181 Y C 0.397 176.495 175.900 0.331 0.000 1.012 181 Y CA -0.771 57.462 58.100 0.223 0.000 1.068 181 Y CB 1.183 39.755 38.460 0.186 0.000 1.249 181 Y HN 0.941 nan 8.280 nan 0.000 0.468 182 G N 1.073 110.166 108.800 0.489 0.000 2.488 182 G HA2 0.481 4.441 3.960 -0.000 0.000 0.318 182 G HA3 0.481 4.441 3.960 -0.000 0.000 0.318 182 G C -0.440 174.615 174.900 0.258 0.000 1.188 182 G CA -1.027 44.294 45.100 0.367 0.000 0.944 182 G HN 1.099 nan 8.290 nan 0.000 0.495 183 I N -2.001 118.585 120.570 0.027 0.000 3.517 183 I HA 0.431 4.601 4.170 -0.000 0.000 0.346 183 I C -0.017 175.990 176.117 -0.184 0.000 1.510 183 I CA -0.613 60.681 61.300 -0.011 0.000 1.090 183 I CB 0.202 38.208 38.000 0.010 0.000 1.506 183 I HN 0.366 nan 8.210 nan 0.000 0.477 184 H N 0.840 119.971 119.070 0.102 0.000 3.170 184 H HA 0.251 4.807 4.556 -0.000 0.000 0.264 184 H C 0.183 175.544 175.328 0.054 0.000 1.113 184 H CA 0.436 56.519 56.048 0.058 0.000 1.194 184 H CB 0.726 30.506 29.762 0.031 0.000 1.553 184 H HN 0.613 nan 8.280 nan 0.000 0.538 185 D N -1.403 119.093 120.400 0.159 0.000 3.018 185 D HA 0.172 4.812 4.640 -0.000 0.000 0.198 185 D C 1.490 177.845 176.300 0.090 0.000 1.474 185 D CA 0.968 55.035 54.000 0.113 0.000 1.429 185 D CB 0.568 41.435 40.800 0.112 0.000 1.289 185 D HN 0.179 nan 8.370 nan 0.000 0.310 186 G N 0.489 109.367 108.800 0.130 0.000 2.148 186 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.157 186 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.157 186 G C -0.501 174.466 174.900 0.111 0.000 1.012 186 G CA -0.059 45.112 45.100 0.119 0.000 0.677 186 G HN 0.315 nan 8.290 nan 0.000 0.506 187 L N 1.544 122.845 121.223 0.131 0.000 2.418 187 L HA 0.563 4.903 4.340 -0.000 0.000 0.274 187 L C 0.769 177.720 176.870 0.135 0.000 1.135 187 L CA -0.197 54.698 54.840 0.092 0.000 0.870 187 L CB 0.650 42.751 42.059 0.068 0.000 1.154 187 L HN 0.188 nan 8.230 nan 0.000 0.462 188 L N 6.435 127.688 121.223 0.051 0.000 2.325 188 L HA 0.305 4.645 4.340 -0.000 0.000 0.284 188 L C 0.302 177.129 176.870 -0.072 0.000 1.089 188 L CA -0.191 54.656 54.840 0.012 0.000 0.836 188 L CB 0.128 42.081 42.059 -0.176 0.000 1.184 188 L HN 0.551 nan 8.230 nan 0.000 0.444 189 R N 2.444 122.970 120.500 0.044 0.000 2.210 189 R HA 0.110 4.450 4.340 -0.000 0.000 0.338 189 R C -0.245 176.049 176.300 -0.010 0.000 1.062 189 R CA -0.603 55.517 56.100 0.034 0.000 0.902 189 R CB 0.625 31.018 30.300 0.154 0.000 1.050 189 R HN 0.447 nan 8.270 nan 0.000 0.461 190 D N 3.797 124.128 120.400 -0.114 0.000 2.401 190 D HA -0.044 4.596 4.640 -0.000 0.000 0.254 190 D C 0.580 176.969 176.300 0.149 0.000 1.192 190 D CA 0.222 54.237 54.000 0.026 0.000 0.885 190 D CB 0.988 41.798 40.800 0.015 0.000 1.147 190 D HN 0.509 nan 8.370 nan 0.000 0.478 191 L N 2.724 124.089 121.223 0.238 0.000 2.592 191 L HA 0.026 4.366 4.340 -0.000 0.000 0.227 191 L C 0.744 177.695 176.870 0.134 0.000 1.127 191 L CA 0.088 55.028 54.840 0.167 0.000 0.884 191 L CB -0.187 41.968 42.059 0.161 0.000 1.065 191 L HN 0.560 nan 8.230 nan 0.000 0.457 192 D N 0.059 120.551 120.400 0.153 0.000 2.809 192 D HA -0.144 4.496 4.640 -0.000 0.000 0.234 192 D C 0.261 176.585 176.300 0.040 0.000 1.111 192 D CA 0.771 54.821 54.000 0.083 0.000 0.726 192 D CB -0.936 39.889 40.800 0.042 0.000 1.089 192 D HN 0.156 nan 8.370 nan 0.000 0.436 193 V N -2.044 117.916 119.914 0.076 0.000 2.988 193 V HA 0.462 4.582 4.120 -0.000 0.000 0.356 193 V C 0.840 176.956 176.094 0.036 0.000 1.380 193 V CA 0.085 62.422 62.300 0.063 0.000 1.184 193 V CB 0.564 32.450 31.823 0.105 0.000 1.204 193 V HN 0.220 nan 8.190 nan 0.000 0.530 194 T N 3.361 117.912 114.554 -0.005 0.000 2.867 194 T HA 0.536 4.886 4.350 -0.000 0.000 0.297 194 T C 0.362 175.008 174.700 -0.089 0.000 0.989 194 T CA 1.121 63.156 62.100 -0.108 0.000 1.159 194 T CB 0.675 69.470 68.868 -0.122 0.000 0.928 194 T HN 0.983 nan 8.240 nan 0.000 0.538 195 A N 3.220 125.996 122.820 -0.073 0.000 2.319 195 A HA 0.584 4.904 4.320 -0.000 0.000 0.310 195 A C 1.108 178.675 177.584 -0.028 0.000 1.152 195 A CA -0.810 51.208 52.037 -0.032 0.000 0.783 195 A CB 0.929 20.004 19.000 0.125 0.000 1.184 195 A HN 0.805 nan 8.150 nan 0.000 0.474 196 T N -0.292 114.115 114.554 -0.246 0.000 3.015 196 T HA 0.178 4.528 4.350 -0.000 0.000 0.250 196 T C 0.481 174.625 174.700 -0.928 0.000 1.057 196 T CA 0.674 62.604 62.100 -0.283 0.000 1.066 196 T CB -0.307 68.434 68.868 -0.211 0.000 0.959 196 T HN 0.841 nan 8.240 nan 0.000 0.488 197 N N -0.233 117.620 118.700 -1.413 0.000 3.020 197 N HA 0.362 5.102 4.740 -0.000 0.000 0.248 197 N C 0.143 174.800 175.510 -1.423 0.000 1.480 197 N CA -1.065 50.858 53.050 -1.879 0.000 0.874 197 N CB 0.936 38.944 38.487 -0.799 0.000 1.433 197 N HN -0.236 nan 8.380 nan 0.000 0.530 198 R N -0.324 119.733 120.500 -0.740 0.000 2.165 198 R HA -0.247 4.093 4.340 -0.000 0.000 0.254 198 R C 0.673 176.891 176.300 -0.136 0.000 1.153 198 R CA 2.483 58.488 56.100 -0.157 0.000 0.971 198 R CB -0.219 30.088 30.300 0.012 0.000 0.878 198 R HN 0.668 nan 8.270 nan 0.000 0.449 199 E N -1.334 118.749 120.200 -0.195 0.000 2.042 199 E HA -0.090 4.260 4.350 -0.000 0.000 0.189 199 E C 2.084 178.638 176.600 -0.078 0.000 0.974 199 E CA 1.703 58.046 56.400 -0.095 0.000 0.806 199 E CB -0.225 29.416 29.700 -0.097 0.000 0.769 199 E HN 0.452 nan 8.360 nan 0.000 0.451 200 T N -0.024 114.439 114.554 -0.151 0.000 2.833 200 T HA -0.140 4.210 4.350 -0.000 0.000 0.269 200 T C 1.905 176.578 174.700 -0.044 0.000 1.054 200 T CA 0.883 62.920 62.100 -0.105 0.000 1.135 200 T CB -0.318 68.456 68.868 -0.156 0.000 0.869 200 T HN 0.048 nan 8.240 nan 0.000 0.466 201 L N 1.551 122.733 121.223 -0.069 0.000 2.012 201 L HA -0.041 4.299 4.340 -0.000 0.000 0.210 201 L C 2.657 179.665 176.870 0.230 0.000 1.073 201 L CA 2.256 57.147 54.840 0.086 0.000 0.748 201 L CB -0.764 41.368 42.059 0.121 0.000 0.891 201 L HN 0.271 nan 8.230 nan 0.000 0.431 202 E N -0.782 119.554 120.200 0.226 0.000 2.072 202 E HA -0.231 4.119 4.350 -0.000 0.000 0.191 202 E C 2.185 178.940 176.600 0.257 0.000 0.985 202 E CA 1.494 58.097 56.400 0.338 0.000 0.801 202 E CB -0.172 29.685 29.700 0.261 0.000 0.750 202 E HN 0.605 nan 8.360 nan 0.000 0.452 203 Q N -0.432 119.458 119.800 0.150 0.000 2.002 203 Q HA -0.120 4.220 4.340 -0.000 0.000 0.204 203 Q C 2.223 178.300 176.000 0.129 0.000 0.988 203 Q CA 1.759 57.632 55.803 0.116 0.000 0.843 203 Q CB -0.088 28.690 28.738 0.067 0.000 0.908 203 Q HN 0.039 nan 8.270 nan 0.000 0.420 204 R N -0.469 120.091 120.500 0.100 0.000 2.120 204 R HA -0.149 4.191 4.340 -0.000 0.000 0.234 204 R C 1.982 178.348 176.300 0.110 0.000 1.123 204 R CA 1.235 57.378 56.100 0.072 0.000 0.975 204 R CB -0.916 29.403 30.300 0.031 0.000 0.866 204 R HN 0.449 nan 8.270 nan 0.000 0.446 205 Y N 1.493 121.811 120.300 0.029 0.000 2.200 205 Y HA -0.119 4.431 4.550 -0.000 0.000 0.290 205 Y C 1.998 177.856 175.900 -0.070 0.000 1.137 205 Y CA 1.363 59.414 58.100 -0.081 0.000 1.163 205 Y CB 0.053 38.334 38.460 -0.298 0.000 0.988 205 Y HN -0.174 nan 8.280 nan 0.000 0.518 206 R N -0.336 120.046 120.500 -0.196 0.000 2.075 206 R HA -0.179 4.161 4.340 -0.000 0.000 0.232 206 R C 2.298 178.503 176.300 -0.157 0.000 1.126 206 R CA 1.567 57.526 56.100 -0.235 0.000 0.963 206 R CB -1.537 28.750 30.300 -0.021 0.000 0.858 206 R HN 0.525 nan 8.270 nan 0.000 0.435 207 H N 0.447 119.445 119.070 -0.120 0.000 2.267 207 H HA -0.157 4.398 4.556 -0.000 0.000 0.291 207 H C 1.963 177.220 175.328 -0.119 0.000 1.094 207 H CA 2.311 58.307 56.048 -0.085 0.000 1.227 207 H CB -0.393 29.345 29.762 -0.039 0.000 1.351 207 H HN 0.306 nan 8.280 nan 0.000 0.483 208 G N 1.319 110.144 108.800 0.043 0.000 2.476 208 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.218 208 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.218 208 G C 1.805 176.621 174.900 -0.140 0.000 1.164 208 G CA 1.053 46.134 45.100 -0.030 0.000 0.768 208 G HN 0.363 nan 8.290 nan 0.000 0.560 209 I N 2.012 122.410 120.570 -0.286 0.000 2.353 209 I HA -0.096 4.074 4.170 -0.000 0.000 0.248 209 I C 3.089 179.108 176.117 -0.164 0.000 1.119 209 I CA 1.661 62.802 61.300 -0.266 0.000 1.417 209 I CB -1.019 36.770 38.000 -0.351 0.000 1.078 209 I HN 0.362 nan 8.210 nan 0.000 0.421 210 S N 1.050 116.652 115.700 -0.162 0.000 2.371 210 S HA -0.102 4.368 4.470 -0.000 0.000 0.224 210 S C 1.760 176.288 174.600 -0.120 0.000 1.029 210 S CA 0.963 59.085 58.200 -0.130 0.000 0.978 210 S CB -0.609 62.504 63.200 -0.146 0.000 0.833 210 S HN 0.300 nan 8.310 nan 0.000 0.466 211 N N 1.623 120.244 118.700 -0.131 0.000 2.289 211 N HA 0.160 4.900 4.740 -0.000 0.000 0.184 211 N C 1.547 177.025 175.510 -0.053 0.000 1.016 211 N CA 0.814 53.810 53.050 -0.090 0.000 0.872 211 N CB -0.523 37.938 38.487 -0.044 0.000 0.973 211 N HN 0.394 nan 8.380 nan 0.000 0.433 212 L N 0.239 121.426 121.223 -0.061 0.000 2.072 212 L HA -0.066 4.274 4.340 -0.000 0.000 0.205 212 L C 2.148 178.985 176.870 -0.054 0.000 1.079 212 L CA 1.004 55.811 54.840 -0.054 0.000 0.752 212 L CB -0.163 41.849 42.059 -0.079 0.000 0.906 212 L HN 0.090 nan 8.230 nan 0.000 0.436 213 K N 0.074 120.436 120.400 -0.064 0.000 2.362 213 K HA -0.111 4.209 4.320 -0.000 0.000 0.200 213 K C 1.964 178.538 176.600 -0.043 0.000 1.046 213 K CA 0.654 56.910 56.287 -0.050 0.000 0.952 213 K CB 0.108 32.580 32.500 -0.047 0.000 0.753 213 K HN 0.246 nan 8.250 nan 0.000 0.466 214 L N 0.630 121.825 121.223 -0.047 0.000 2.005 214 L HA -0.143 4.197 4.340 -0.000 0.000 0.207 214 L C 0.965 177.817 176.870 -0.030 0.000 1.072 214 L CA 1.300 56.116 54.840 -0.040 0.000 0.744 214 L CB -0.426 41.607 42.059 -0.044 0.000 0.895 214 L HN 0.125 nan 8.230 nan 0.000 0.433 215 K N 0.000 120.383 120.400 -0.028 0.000 2.780 215 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 215 K CA 0.000 56.274 56.287 -0.021 0.000 0.838 215 K CB 0.000 32.490 32.500 -0.017 0.000 1.064 215 K HN 0.000 nan 8.250 nan 0.000 0.543