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 3hf9_1_1 DATA FIRST_RESID 10 DATA SEQUENCE EQAMRERSEL ARKGIARAKS VVALAYAGGV LFVAENPSRS LQKISELYDR DATA SEQUENCE VGFAAAGKFN EFDNLRRGGI QFADTRGYAY DRRDVTGRQL ANVYAQTLGT DATA SEQUENCE IFTEQAKPYE VELCVAEVAH YGETKRPELY RITYDGSIAD EPHFVVMGGT DATA SEQUENCE TEPIANALKE SYAENASLTD ALRIAVAALR AXXXXXXXXX XXXXXVASLE DATA SEQUENCE VAVLDANRPR RAFRRITGSA LQALL 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 10 E HA 0.000 nan 4.350 nan 0.000 0.291 10 E C 0.000 176.624 176.600 0.041 0.000 1.382 10 E CA 0.000 56.423 56.400 0.039 0.000 0.976 10 E CB 0.000 29.716 29.700 0.026 0.000 0.812 11 Q N 0.479 120.296 119.800 0.029 0.000 2.084 11 Q HA -0.131 4.209 4.340 0.000 0.000 0.202 11 Q C 1.936 177.951 176.000 0.024 0.000 0.978 11 Q CA 2.169 57.988 55.803 0.026 0.000 0.844 11 Q CB -0.201 28.548 28.738 0.018 0.000 0.898 11 Q HN 0.596 nan 8.270 nan 0.000 0.426 12 A N 0.690 123.519 122.820 0.015 0.000 1.902 12 A HA -0.192 4.128 4.320 0.000 0.000 0.217 12 A C 2.133 179.717 177.584 -0.000 0.000 1.181 12 A CA 1.622 53.659 52.037 0.000 0.000 0.623 12 A CB -0.586 18.407 19.000 -0.011 0.000 0.818 12 A HN 0.488 nan 8.150 nan 0.000 0.443 13 M N -0.778 118.837 119.600 0.025 0.000 2.159 13 M HA -0.149 4.331 4.480 0.000 0.000 0.263 13 M C 2.237 178.617 176.300 0.133 0.000 1.063 13 M CA 1.460 56.799 55.300 0.065 0.000 1.110 13 M CB -0.121 32.555 32.600 0.126 0.000 1.374 13 M HN 0.363 nan 8.290 nan 0.000 0.411 14 R N -0.209 120.354 120.500 0.105 0.000 2.081 14 R HA -0.193 4.147 4.340 0.000 0.000 0.235 14 R C 2.175 178.525 176.300 0.083 0.000 1.131 14 R CA 1.864 58.029 56.100 0.109 0.000 0.960 14 R CB -0.610 29.734 30.300 0.074 0.000 0.856 14 R HN 0.601 nan 8.270 nan 0.000 0.436 15 E N 1.327 121.553 120.200 0.045 0.000 2.077 15 E HA -0.206 4.144 4.350 0.000 0.000 0.193 15 E C 1.953 178.558 176.600 0.009 0.000 0.989 15 E CA 1.124 57.535 56.400 0.018 0.000 0.800 15 E CB 0.102 29.802 29.700 0.001 0.000 0.746 15 E HN 0.280 nan 8.360 nan 0.000 0.452 16 R N 0.262 120.760 120.500 -0.003 0.000 2.081 16 R HA -0.095 4.246 4.340 0.000 0.000 0.235 16 R C 2.749 179.085 176.300 0.060 0.000 1.131 16 R CA 1.377 57.451 56.100 -0.043 0.000 0.960 16 R CB -0.546 29.613 30.300 -0.236 0.000 0.856 16 R HN 0.094 nan 8.270 nan 0.000 0.436 17 S N 0.633 116.462 115.700 0.215 0.000 2.368 17 S HA -0.148 4.322 4.470 0.000 0.000 0.225 17 S C 1.853 176.411 174.600 -0.069 0.000 1.030 17 S CA 1.148 59.482 58.200 0.223 0.000 0.999 17 S CB -0.039 63.396 63.200 0.391 0.000 0.844 17 S HN 0.225 nan 8.310 nan 0.000 0.459 18 E N 0.811 121.011 120.200 -0.000 0.000 2.077 18 E HA -0.114 4.236 4.350 0.000 0.000 0.193 18 E C 2.109 178.665 176.600 -0.073 0.000 0.989 18 E CA 0.945 57.327 56.400 -0.030 0.000 0.800 18 E CB -0.586 29.116 29.700 0.003 0.000 0.746 18 E HN 0.530 nan 8.360 nan 0.000 0.452 19 L N 0.712 121.896 121.223 -0.064 0.000 2.017 19 L HA -0.145 4.195 4.340 0.000 0.000 0.208 19 L C 2.263 179.067 176.870 -0.110 0.000 1.073 19 L CA 2.083 56.884 54.840 -0.065 0.000 0.745 19 L CB -0.418 41.615 42.059 -0.045 0.000 0.894 19 L HN 0.049 nan 8.230 nan 0.000 0.432 20 A N -0.330 122.372 122.820 -0.197 0.000 1.902 20 A HA -0.256 4.064 4.320 0.000 0.000 0.217 20 A C 2.525 179.913 177.584 -0.328 0.000 1.181 20 A CA 1.842 53.702 52.037 -0.295 0.000 0.623 20 A CB -0.718 17.961 19.000 -0.535 0.000 0.818 20 A HN 0.528 nan 8.150 nan 0.000 0.443 21 R N -0.012 120.248 120.500 -0.399 0.000 2.081 21 R HA -0.140 4.201 4.340 0.000 0.000 0.235 21 R C 2.029 178.287 176.300 -0.069 0.000 1.131 21 R CA 1.789 57.779 56.100 -0.183 0.000 0.960 21 R CB -0.241 30.004 30.300 -0.092 0.000 0.856 21 R HN 0.533 nan 8.270 nan 0.000 0.436 22 K N -0.738 119.623 120.400 -0.066 0.000 2.057 22 K HA -0.071 4.249 4.320 0.000 0.000 0.207 22 K C 2.069 178.658 176.600 -0.018 0.000 1.049 22 K CA 1.318 57.588 56.287 -0.029 0.000 0.931 22 K CB -0.258 32.227 32.500 -0.025 0.000 0.714 22 K HN 0.352 nan 8.250 nan 0.000 0.440 23 G N 1.683 110.467 108.800 -0.028 0.000 2.422 23 G HA2 -0.210 3.750 3.960 0.000 0.000 0.218 23 G HA3 -0.210 3.750 3.960 0.000 0.000 0.218 23 G C 1.519 176.429 174.900 0.017 0.000 1.146 23 G CA 0.698 45.795 45.100 -0.004 0.000 0.769 23 G HN 0.157 nan 8.290 nan 0.000 0.547 24 I N 1.146 121.724 120.570 0.013 0.000 2.333 24 I HA 0.000 4.170 4.170 0.000 0.000 0.246 24 I C 3.090 179.227 176.117 0.034 0.000 1.106 24 I CA 0.856 62.179 61.300 0.039 0.000 1.411 24 I CB -0.287 37.748 38.000 0.059 0.000 1.082 24 I HN 0.178 nan 8.210 nan 0.000 0.420 25 A N 1.025 123.859 122.820 0.023 0.000 2.216 25 A HA -0.070 4.250 4.320 0.000 0.000 0.214 25 A C 2.154 179.750 177.584 0.021 0.000 1.160 25 A CA 0.986 53.037 52.037 0.023 0.000 0.725 25 A CB -0.531 18.480 19.000 0.018 0.000 0.784 25 A HN 0.387 nan 8.150 nan 0.000 0.472 26 R N -0.985 119.528 120.500 0.022 0.000 2.362 26 R HA 0.366 4.706 4.340 0.000 0.000 0.227 26 R C 0.587 176.906 176.300 0.032 0.000 0.905 26 R CA 0.505 56.619 56.100 0.023 0.000 1.067 26 R CB 0.199 30.510 30.300 0.019 0.000 1.078 26 R HN 0.427 nan 8.270 nan 0.000 0.516 27 A N 1.450 124.294 122.820 0.040 0.000 2.256 27 A HA 0.415 4.735 4.320 0.000 0.000 0.318 27 A C -0.149 177.458 177.584 0.039 0.000 1.103 27 A CA -0.680 51.388 52.037 0.052 0.000 0.860 27 A CB 0.735 19.781 19.000 0.076 0.000 1.182 27 A HN -0.092 nan 8.150 nan 0.000 0.501 28 K N 0.958 121.384 120.400 0.043 0.000 2.414 28 K HA 0.229 4.549 4.320 0.000 0.000 0.272 28 K C 0.082 176.692 176.600 0.017 0.000 0.993 28 K CA 0.223 56.528 56.287 0.030 0.000 0.964 28 K CB 0.396 32.919 32.500 0.037 0.000 0.925 28 K HN 0.591 nan 8.250 nan 0.000 0.487 29 S N 0.589 116.297 115.700 0.013 0.000 2.610 29 S HA 0.433 4.903 4.470 0.000 0.000 0.273 29 S C -0.051 174.552 174.600 0.006 0.000 1.274 29 S CA -0.869 57.335 58.200 0.008 0.000 1.023 29 S CB 1.159 64.366 63.200 0.011 0.000 0.962 29 S HN 0.306 nan 8.310 nan 0.000 0.523 30 V N 2.002 121.917 119.914 0.002 0.000 2.841 30 V HA 0.606 4.727 4.120 0.000 0.000 0.310 30 V C -0.811 175.303 176.094 0.035 0.000 1.090 30 V CA -0.657 61.652 62.300 0.015 0.000 0.930 30 V CB 2.113 33.925 31.823 -0.018 0.000 1.014 30 V HN 0.645 nan 8.190 nan 0.000 0.425 31 V N 2.247 122.197 119.914 0.061 0.000 2.709 31 V HA 0.908 5.028 4.120 0.000 0.000 0.308 31 V C -0.204 175.928 176.094 0.064 0.000 1.062 31 V CA -0.418 61.915 62.300 0.055 0.000 0.901 31 V CB 2.041 33.879 31.823 0.024 0.000 1.003 31 V HN 1.101 nan 8.190 nan 0.000 0.425 32 A N 5.756 128.589 122.820 0.023 0.000 2.343 32 A HA 0.983 5.304 4.320 0.000 0.000 0.308 32 A C -1.063 176.473 177.584 -0.080 0.000 1.092 32 A CA -0.480 51.483 52.037 -0.124 0.000 0.751 32 A CB 1.307 20.215 19.000 -0.153 0.000 1.203 32 A HN 1.184 nan 8.150 nan 0.000 0.452 33 L N 0.004 121.175 121.223 -0.087 0.000 2.434 33 L HA 0.995 5.335 4.340 0.000 0.000 0.260 33 L C -0.052 176.860 176.870 0.070 0.000 0.983 33 L CA -1.027 53.825 54.840 0.020 0.000 0.820 33 L CB 2.003 44.103 42.059 0.069 0.000 1.361 33 L HN 0.752 nan 8.230 nan 0.000 0.410 34 A N 1.773 124.662 122.820 0.114 0.000 2.401 34 A HA 0.654 4.974 4.320 0.000 0.000 0.259 34 A C -0.844 176.893 177.584 0.254 0.000 1.103 34 A CA -0.088 52.011 52.037 0.103 0.000 0.789 34 A CB -0.066 18.975 19.000 0.068 0.000 1.035 34 A HN 0.899 nan 8.150 nan 0.000 0.491 35 Y N -1.247 119.095 120.300 0.070 0.000 2.634 35 Y HA 0.677 5.228 4.550 0.001 0.000 0.340 35 Y C 0.944 176.861 175.900 0.028 0.000 1.058 35 Y CA -0.568 57.565 58.100 0.055 0.000 1.081 35 Y CB 1.030 39.508 38.460 0.031 0.000 1.295 35 Y HN 0.612 nan 8.280 nan 0.000 0.487 36 A N 1.213 124.134 122.820 0.168 0.000 1.908 36 A HA -0.009 4.311 4.320 0.000 0.000 0.218 36 A C 2.023 179.567 177.584 -0.067 0.000 1.181 36 A CA 2.200 54.262 52.037 0.041 0.000 0.627 36 A CB -1.699 17.352 19.000 0.085 0.000 0.818 36 A HN 1.209 nan 8.150 nan 0.000 0.445 37 G N -1.572 107.261 108.800 0.055 0.000 2.422 37 G HA2 0.331 4.291 3.960 0.000 0.000 0.218 37 G HA3 0.331 4.291 3.960 0.000 0.000 0.218 37 G C 0.835 175.447 174.900 -0.480 0.000 1.146 37 G CA 1.307 46.410 45.100 0.005 0.000 0.769 37 G HN 1.430 nan 8.290 nan 0.000 0.547 38 G N -1.913 106.014 108.800 -1.454 0.000 2.399 38 G HA2 0.355 4.315 3.960 0.000 0.000 0.256 38 G HA3 0.355 4.315 3.960 0.000 0.000 0.256 38 G C -1.689 172.542 174.900 -1.114 0.000 1.236 38 G CA -0.025 44.535 45.100 -0.899 0.000 0.914 38 G HN 0.477 nan 8.290 nan 0.000 0.482 39 V N 0.910 120.570 119.914 -0.423 0.000 2.439 39 V HA 0.645 4.765 4.120 0.000 0.000 0.282 39 V C -0.238 175.857 176.094 0.002 0.000 1.039 39 V CA -0.518 61.653 62.300 -0.216 0.000 0.913 39 V CB 1.260 32.936 31.823 -0.244 0.000 0.983 39 V HN 0.781 nan 8.190 nan 0.000 0.460 40 L N 5.612 126.882 121.223 0.079 0.000 2.307 40 L HA 0.673 5.013 4.340 0.000 0.000 0.284 40 L C -1.102 175.629 176.870 -0.233 0.000 1.023 40 L CA 0.162 55.032 54.840 0.050 0.000 0.810 40 L CB 1.110 43.216 42.059 0.077 0.000 1.231 40 L HN 0.438 nan 8.230 nan 0.000 0.423 41 F N 4.802 124.805 119.950 0.090 0.000 2.444 41 F HA 0.673 5.200 4.527 -0.000 0.000 0.342 41 F C -0.283 175.539 175.800 0.038 0.000 1.121 41 F CA -0.676 57.364 58.000 0.068 0.000 0.997 41 F CB 1.963 41.020 39.000 0.095 0.000 1.130 41 F HN 0.135 nan 8.300 nan 0.000 0.454 42 V N 2.935 122.963 119.914 0.191 0.000 2.569 42 V HA 0.845 4.965 4.120 0.000 0.000 0.301 42 V C -0.655 175.497 176.094 0.096 0.000 1.044 42 V CA -0.828 61.539 62.300 0.112 0.000 0.874 42 V CB 1.520 33.375 31.823 0.052 0.000 1.002 42 V HN 0.891 nan 8.190 nan 0.000 0.424 43 A N 3.693 126.563 122.820 0.083 0.000 2.414 43 A HA 0.826 5.146 4.320 0.000 0.000 0.306 43 A C -0.350 177.261 177.584 0.045 0.000 1.054 43 A CA -0.759 51.312 52.037 0.057 0.000 0.724 43 A CB 1.284 20.316 19.000 0.052 0.000 1.267 43 A HN 0.979 nan 8.150 nan 0.000 0.418 44 E N 1.627 121.847 120.200 0.033 0.000 2.290 44 E HA 0.404 4.754 4.350 0.000 0.000 0.277 44 E C -0.681 175.940 176.600 0.035 0.000 1.035 44 E CA -0.472 55.945 56.400 0.029 0.000 0.873 44 E CB 0.698 30.410 29.700 0.021 0.000 1.029 44 E HN 0.385 nan 8.360 nan 0.000 0.419 45 N N 4.410 123.131 118.700 0.035 0.000 2.599 45 N HA 0.199 4.940 4.740 0.000 0.000 0.283 45 N C -2.456 173.069 175.510 0.024 0.000 1.160 45 N CA -2.026 51.047 53.050 0.038 0.000 0.869 45 N CB 1.818 40.338 38.487 0.055 0.000 1.448 45 N HN 0.203 nan 8.380 nan 0.000 0.535 46 P HA -0.035 nan 4.420 nan 0.000 0.214 46 P C 0.366 177.665 177.300 -0.000 0.000 1.162 46 P CA 0.643 63.747 63.100 0.006 0.000 0.874 46 P CB 0.139 31.840 31.700 0.001 0.000 0.784 47 S N 0.073 115.766 115.700 -0.012 0.000 2.558 47 S HA -0.047 4.423 4.470 0.000 0.000 0.291 47 S C 1.344 175.938 174.600 -0.011 0.000 1.306 47 S CA -0.207 57.976 58.200 -0.028 0.000 1.056 47 S CB 0.136 63.294 63.200 -0.069 0.000 0.836 47 S HN 0.169 nan 8.310 nan 0.000 0.504 48 R N 1.563 122.056 120.500 -0.012 0.000 2.334 48 R HA 0.186 4.526 4.340 0.000 0.000 0.212 48 R C 1.151 177.455 176.300 0.006 0.000 0.897 48 R CA 0.668 56.771 56.100 0.004 0.000 1.056 48 R CB -0.135 30.168 30.300 0.005 0.000 1.046 48 R HN 0.594 nan 8.270 nan 0.000 0.513 49 S N 0.017 115.708 115.700 -0.016 0.000 2.604 49 S HA 0.307 4.777 4.470 0.000 0.000 0.235 49 S C 0.449 175.030 174.600 -0.032 0.000 1.043 49 S CA -0.640 57.552 58.200 -0.013 0.000 0.997 49 S CB 0.263 63.449 63.200 -0.023 0.000 0.956 49 S HN 0.097 nan 8.310 nan 0.000 0.535 50 L N 2.543 123.711 121.223 -0.093 0.000 2.287 50 L HA 0.546 4.887 4.340 0.000 0.000 0.287 50 L C -0.526 176.351 176.870 0.012 0.000 1.022 50 L CA -0.416 54.299 54.840 -0.208 0.000 0.814 50 L CB 1.538 43.250 42.059 -0.578 0.000 1.217 50 L HN 0.188 nan 8.230 nan 0.000 0.420 51 Q N 2.794 122.744 119.800 0.250 0.000 2.337 51 Q HA 0.379 4.719 4.340 0.000 0.000 0.266 51 Q C -0.379 175.932 176.000 0.518 0.000 1.023 51 Q CA -0.727 55.268 55.803 0.320 0.000 0.829 51 Q CB 2.887 31.775 28.738 0.249 0.000 1.306 51 Q HN 0.493 nan 8.270 nan 0.000 0.449 52 K N 0.944 121.550 120.400 0.344 0.000 2.355 52 K HA 0.329 4.649 4.320 0.000 0.000 0.198 52 K C 0.120 176.773 176.600 0.090 0.000 1.039 52 K CA 0.355 56.769 56.287 0.212 0.000 1.075 52 K CB 0.843 33.356 32.500 0.021 0.000 0.870 52 K HN 0.475 nan 8.250 nan 0.000 0.540 53 I N 0.126 120.787 120.570 0.151 0.000 2.569 53 I HA 0.268 4.438 4.170 0.000 0.000 0.296 53 I C -0.487 175.734 176.117 0.173 0.000 1.028 53 I CA -0.786 60.559 61.300 0.075 0.000 1.082 53 I CB 2.115 40.148 38.000 0.055 0.000 1.264 53 I HN -0.149 nan 8.210 nan 0.000 0.429 54 S N 3.610 119.351 115.700 0.068 0.000 2.625 54 S HA 0.320 4.790 4.470 0.000 0.000 0.271 54 S C -1.347 172.797 174.600 -0.760 0.000 1.161 54 S CA -0.674 57.377 58.200 -0.249 0.000 0.820 54 S CB 2.028 65.176 63.200 -0.086 0.000 1.137 54 S HN 0.698 nan 8.310 nan 0.000 0.470 55 E N 1.452 120.983 120.200 -1.115 0.000 2.313 55 E HA 0.453 4.803 4.350 0.000 0.000 0.272 55 E C -0.080 176.340 176.600 -0.300 0.000 1.038 55 E CA -0.396 55.471 56.400 -0.889 0.000 0.863 55 E CB 0.823 30.089 29.700 -0.723 0.000 1.060 55 E HN 0.638 nan 8.360 nan 0.000 0.402 56 L N 2.593 123.773 121.223 -0.071 0.000 2.614 56 L HA 0.283 4.623 4.340 0.000 0.000 0.185 56 L C -0.099 176.888 176.870 0.196 0.000 1.098 56 L CA -0.066 54.810 54.840 0.060 0.000 0.852 56 L CB 0.451 42.605 42.059 0.159 0.000 1.213 56 L HN 0.568 nan 8.230 nan 0.000 0.491 57 Y N -0.429 119.891 120.300 0.034 0.000 2.715 57 Y HA 0.179 4.728 4.550 -0.001 0.000 0.331 57 Y C 0.591 176.531 175.900 0.067 0.000 1.197 57 Y CA -1.106 57.025 58.100 0.051 0.000 1.079 57 Y CB 0.845 39.348 38.460 0.072 0.000 1.298 57 Y HN -0.007 nan 8.280 nan 0.000 0.477 58 D N 0.289 120.583 120.400 -0.177 0.000 2.269 58 D HA -0.215 4.425 4.640 0.000 0.000 0.191 58 D C 1.248 177.583 176.300 0.059 0.000 1.007 58 D CA 1.937 55.897 54.000 -0.067 0.000 0.855 58 D CB 0.111 40.888 40.800 -0.039 0.000 0.979 58 D HN 0.341 nan 8.370 nan 0.000 0.452 59 R N -0.142 120.402 120.500 0.075 0.000 2.393 59 R HA 0.213 4.553 4.340 0.000 0.000 0.244 59 R C 0.171 176.549 176.300 0.129 0.000 0.920 59 R CA -0.126 55.994 56.100 0.033 0.000 1.076 59 R CB 0.157 30.341 30.300 -0.194 0.000 1.119 59 R HN 0.220 nan 8.270 nan 0.000 0.524 60 V N -1.078 118.957 119.914 0.202 0.000 2.540 60 V HA 0.903 5.023 4.120 0.000 0.000 0.302 60 V C -0.234 176.026 176.094 0.277 0.000 1.035 60 V CA -0.647 61.801 62.300 0.247 0.000 0.873 60 V CB 1.791 33.753 31.823 0.232 0.000 0.992 60 V HN 0.201 nan 8.190 nan 0.000 0.428 61 G N 4.299 113.316 108.800 0.361 0.000 2.667 61 G HA2 0.804 4.765 3.960 0.000 0.000 0.310 61 G HA3 0.804 4.765 3.960 0.000 0.000 0.310 61 G C -1.584 173.494 174.900 0.297 0.000 1.259 61 G CA -0.745 44.547 45.100 0.321 0.000 1.019 61 G HN 1.331 nan 8.290 nan 0.000 0.496 62 F N -0.131 119.721 119.950 -0.163 0.000 2.604 62 F HA 0.724 5.251 4.527 0.000 0.000 0.316 62 F C -0.676 174.929 175.800 -0.326 0.000 1.136 62 F CA -0.953 56.969 58.000 -0.130 0.000 0.989 62 F CB 1.615 40.586 39.000 -0.050 0.000 1.258 62 F HN 0.828 nan 8.300 nan 0.000 0.451 63 A N 4.033 126.386 122.820 -0.779 0.000 2.449 63 A HA 1.012 5.332 4.320 0.000 0.000 0.302 63 A C -1.712 175.344 177.584 -0.880 0.000 1.048 63 A CA -0.152 51.476 52.037 -0.683 0.000 0.708 63 A CB 1.417 20.268 19.000 -0.249 0.000 1.274 63 A HN 1.805 nan 8.150 nan 0.000 0.410 64 A N 0.293 122.624 122.820 -0.816 0.000 2.527 64 A HA 1.007 5.328 4.320 0.000 0.000 0.293 64 A C -0.386 176.751 177.584 -0.746 0.000 1.117 64 A CA -0.075 51.474 52.037 -0.814 0.000 0.723 64 A CB 1.513 19.962 19.000 -0.917 0.000 1.313 64 A HN 2.553 nan 8.150 nan 0.000 0.411 65 A N -0.449 122.065 122.820 -0.510 0.000 2.435 65 A HA 1.008 5.328 4.320 0.000 0.000 0.304 65 A C 0.296 177.815 177.584 -0.108 0.000 1.064 65 A CA 0.230 52.080 52.037 -0.312 0.000 0.727 65 A CB 1.254 20.172 19.000 -0.137 0.000 1.284 65 A HN 2.861 nan 8.150 nan 0.000 0.415 66 G N 0.513 109.361 108.800 0.079 0.000 2.255 66 G HA2 0.104 4.064 3.960 0.000 0.000 0.216 66 G HA3 0.104 4.064 3.960 0.000 0.000 0.216 66 G C -0.593 174.531 174.900 0.373 0.000 1.307 66 G CA -0.278 44.947 45.100 0.209 0.000 1.162 66 G HN 0.834 nan 8.290 nan 0.000 0.494 67 K N 0.479 121.050 120.400 0.285 0.000 2.312 67 K HA 0.454 4.774 4.320 0.000 0.000 0.287 67 K C 1.103 177.745 176.600 0.071 0.000 1.062 67 K CA -0.422 55.961 56.287 0.161 0.000 0.934 67 K CB 0.433 32.947 32.500 0.023 0.000 1.027 67 K HN 0.395 nan 8.250 nan 0.000 0.478 68 F N 5.573 125.416 119.950 -0.179 0.000 2.026 68 F HA -0.321 4.206 4.527 0.000 0.000 0.296 68 F C 2.075 177.458 175.800 -0.694 0.000 1.133 68 F CA 2.345 59.918 58.000 -0.712 0.000 1.188 68 F CB -0.248 38.540 39.000 -0.353 0.000 0.968 68 F HN 0.765 nan 8.300 nan 0.000 0.476 69 N N 0.478 118.994 118.700 -0.306 0.000 2.247 69 N HA -0.263 4.478 4.740 0.000 0.000 0.189 69 N C 1.415 176.661 175.510 -0.440 0.000 1.009 69 N CA 2.135 54.977 53.050 -0.347 0.000 0.872 69 N CB -0.879 37.528 38.487 -0.133 0.000 0.980 69 N HN 0.582 nan 8.380 nan 0.000 0.436 70 E N 0.043 119.968 120.200 -0.460 0.000 2.042 70 E HA -0.044 4.306 4.350 0.000 0.000 0.189 70 E C 1.876 178.372 176.600 -0.172 0.000 0.974 70 E CA 0.983 57.093 56.400 -0.485 0.000 0.806 70 E CB -0.307 28.944 29.700 -0.749 0.000 0.769 70 E HN 0.549 nan 8.360 nan 0.000 0.451 71 F N 1.458 121.350 119.950 -0.096 0.000 2.325 71 F HA 0.012 4.539 4.527 0.000 0.000 0.299 71 F C 1.631 177.406 175.800 -0.041 0.000 1.090 71 F CA 1.102 59.120 58.000 0.030 0.000 1.392 71 F CB -0.591 38.450 39.000 0.068 0.000 1.053 71 F HN -0.099 nan 8.300 nan 0.000 0.521 72 D N 0.830 120.774 120.400 -0.760 0.000 2.084 72 D HA -0.244 4.396 4.640 0.000 0.000 0.196 72 D C 2.053 178.186 176.300 -0.278 0.000 0.985 72 D CA 1.750 55.382 54.000 -0.613 0.000 0.826 72 D CB -0.379 39.689 40.800 -1.221 0.000 0.978 72 D HN 0.257 nan 8.370 nan 0.000 0.456 73 N N -0.453 118.102 118.700 -0.241 0.000 2.111 73 N HA -0.204 4.536 4.740 0.000 0.000 0.197 73 N C 1.794 177.328 175.510 0.040 0.000 1.011 73 N CA 1.511 54.524 53.050 -0.061 0.000 0.880 73 N CB -0.309 38.188 38.487 0.017 0.000 1.031 73 N HN 0.288 nan 8.380 nan 0.000 0.444 74 L N -0.265 121.036 121.223 0.131 0.000 2.056 74 L HA -0.096 4.244 4.340 0.000 0.000 0.207 74 L C 2.662 179.621 176.870 0.149 0.000 1.078 74 L CA 1.027 56.011 54.840 0.239 0.000 0.749 74 L CB -0.510 41.738 42.059 0.315 0.000 0.901 74 L HN 0.280 nan 8.230 nan 0.000 0.433 75 R N 0.567 120.989 120.500 -0.131 0.000 2.103 75 R HA -0.200 4.140 4.340 0.000 0.000 0.242 75 R C 2.466 178.615 176.300 -0.252 0.000 1.142 75 R CA 1.661 57.414 56.100 -0.579 0.000 0.960 75 R CB -0.084 29.796 30.300 -0.700 0.000 0.858 75 R HN 0.304 nan 8.270 nan 0.000 0.439 76 R N -0.930 119.490 120.500 -0.133 0.000 2.075 76 R HA -0.054 4.286 4.340 0.000 0.000 0.232 76 R C 2.401 178.681 176.300 -0.032 0.000 1.126 76 R CA 1.292 57.345 56.100 -0.078 0.000 0.963 76 R CB -0.479 29.785 30.300 -0.060 0.000 0.858 76 R HN 0.390 nan 8.270 nan 0.000 0.435 77 G N 0.085 108.886 108.800 0.001 0.000 2.432 77 G HA2 -0.196 3.764 3.960 0.000 0.000 0.219 77 G HA3 -0.196 3.764 3.960 0.000 0.000 0.219 77 G C 1.433 176.328 174.900 -0.008 0.000 1.135 77 G CA 0.812 45.919 45.100 0.011 0.000 0.767 77 G HN 0.449 nan 8.290 nan 0.000 0.550 78 G N 1.140 109.926 108.800 -0.022 0.000 2.414 78 G HA2 -0.135 3.825 3.960 0.000 0.000 0.215 78 G HA3 -0.135 3.825 3.960 0.000 0.000 0.215 78 G C 1.754 176.666 174.900 0.020 0.000 1.188 78 G CA 0.731 45.771 45.100 -0.099 0.000 0.783 78 G HN 0.410 nan 8.290 nan 0.000 0.537 79 I N 0.136 120.706 120.570 0.001 0.000 2.151 79 I HA -0.252 3.918 4.170 0.000 0.000 0.243 79 I C 3.066 179.213 176.117 0.051 0.000 1.080 79 I CA 1.205 62.522 61.300 0.029 0.000 1.339 79 I CB -0.255 37.732 38.000 -0.020 0.000 1.039 79 I HN 0.153 nan 8.210 nan 0.000 0.409 80 Q N 0.200 120.020 119.800 0.033 0.000 2.045 80 Q HA -0.272 4.068 4.340 0.000 0.000 0.206 80 Q C 2.192 178.221 176.000 0.048 0.000 0.991 80 Q CA 2.223 58.045 55.803 0.032 0.000 0.851 80 Q CB -0.594 28.162 28.738 0.029 0.000 0.911 80 Q HN 0.520 nan 8.270 nan 0.000 0.418 81 F N 0.612 120.512 119.950 -0.083 0.000 2.075 81 F HA -0.186 4.342 4.527 0.001 0.000 0.297 81 F C 2.169 177.903 175.800 -0.110 0.000 1.113 81 F CA 1.619 59.558 58.000 -0.101 0.000 1.218 81 F CB -0.487 38.418 39.000 -0.159 0.000 0.984 81 F HN 0.071 nan 8.300 nan 0.000 0.472 82 A N 0.311 123.144 122.820 0.021 0.000 1.859 82 A HA -0.272 4.049 4.320 0.000 0.000 0.217 82 A C 2.087 179.509 177.584 -0.271 0.000 1.198 82 A CA 2.215 54.115 52.037 -0.228 0.000 0.629 82 A CB -1.358 17.576 19.000 -0.111 0.000 0.830 82 A HN 0.494 nan 8.150 nan 0.000 0.446 83 D N -1.022 119.391 120.400 0.020 0.000 2.158 83 D HA -0.107 4.533 4.640 0.000 0.000 0.197 83 D C 2.043 178.369 176.300 0.044 0.000 0.995 83 D CA 1.801 55.899 54.000 0.163 0.000 0.846 83 D CB -0.430 40.445 40.800 0.125 0.000 0.941 83 D HN 0.437 nan 8.370 nan 0.000 0.456 84 T N 0.834 115.341 114.554 -0.078 0.000 2.737 84 T HA -0.105 4.246 4.350 0.000 0.000 0.265 84 T C 1.944 176.589 174.700 -0.091 0.000 1.038 84 T CA 0.726 62.775 62.100 -0.086 0.000 1.144 84 T CB 0.144 68.924 68.868 -0.146 0.000 0.866 84 T HN 0.066 nan 8.240 nan 0.000 0.434 85 R N 0.765 121.090 120.500 -0.291 0.000 2.083 85 R HA -0.034 4.306 4.340 0.000 0.000 0.237 85 R C 2.793 179.103 176.300 0.016 0.000 1.137 85 R CA 1.574 57.566 56.100 -0.180 0.000 0.951 85 R CB -1.394 28.629 30.300 -0.461 0.000 0.851 85 R HN 0.497 nan 8.270 nan 0.000 0.434 86 G N -0.238 108.535 108.800 -0.046 0.000 2.469 86 G HA2 -0.319 3.641 3.960 0.000 0.000 0.220 86 G HA3 -0.319 3.641 3.960 0.000 0.000 0.220 86 G C 1.393 176.405 174.900 0.186 0.000 1.136 86 G CA 0.726 45.908 45.100 0.137 0.000 0.759 86 G HN 0.359 nan 8.290 nan 0.000 0.562 87 Y N 1.452 121.772 120.300 0.033 0.000 2.286 87 Y HA 0.299 4.850 4.550 0.002 0.000 0.293 87 Y C 2.784 178.645 175.900 -0.066 0.000 1.124 87 Y CA 0.855 58.953 58.100 -0.004 0.000 1.178 87 Y CB -0.091 38.357 38.460 -0.020 0.000 1.010 87 Y HN 0.216 nan 8.280 nan 0.000 0.536 88 A N -1.773 121.026 122.820 -0.035 0.000 2.169 88 A HA 0.084 4.404 4.320 0.000 0.000 0.212 88 A C 0.532 177.715 177.584 -0.669 0.000 1.153 88 A CA 0.851 52.691 52.037 -0.328 0.000 0.756 88 A CB -0.447 18.381 19.000 -0.287 0.000 0.813 88 A HN 0.543 nan 8.150 nan 0.000 0.471 89 Y N -0.350 119.896 120.300 -0.091 0.000 2.560 89 Y HA 0.377 4.927 4.550 -0.001 0.000 0.101 89 Y C -0.250 175.611 175.900 -0.064 0.000 0.908 89 Y CA -0.313 57.740 58.100 -0.078 0.000 1.810 89 Y CB 0.056 38.475 38.460 -0.068 0.000 1.135 89 Y HN 0.279 nan 8.280 nan 0.000 0.244 90 D N -1.221 119.277 120.400 0.163 0.000 2.493 90 D HA 0.378 5.018 4.640 0.000 0.000 0.239 90 D C 0.076 176.455 176.300 0.131 0.000 1.049 90 D CA -0.830 53.226 54.000 0.093 0.000 1.008 90 D CB 1.212 42.051 40.800 0.065 0.000 1.398 90 D HN 0.082 nan 8.370 nan 0.000 0.513 91 R N -0.561 120.032 120.500 0.155 0.000 2.237 91 R HA 0.043 4.383 4.340 0.000 0.000 0.219 91 R C 1.194 177.670 176.300 0.293 0.000 1.080 91 R CA 0.676 56.948 56.100 0.286 0.000 0.995 91 R CB 0.003 30.454 30.300 0.251 0.000 0.875 91 R HN 0.359 nan 8.270 nan 0.000 0.462 92 R N -0.111 120.482 120.500 0.155 0.000 2.317 92 R HA -0.025 4.316 4.340 0.000 0.000 0.208 92 R C 0.940 177.292 176.300 0.086 0.000 0.914 92 R CA 0.372 56.542 56.100 0.116 0.000 1.060 92 R CB 0.132 30.396 30.300 -0.059 0.000 1.015 92 R HN 0.175 nan 8.270 nan 0.000 0.498 93 D N 0.164 120.596 120.400 0.053 0.000 2.234 93 D HA -0.067 4.574 4.640 0.000 0.000 0.205 93 D C 0.047 176.320 176.300 -0.044 0.000 0.962 93 D CA 0.450 54.436 54.000 -0.024 0.000 0.855 93 D CB 0.433 41.188 40.800 -0.074 0.000 0.951 93 D HN -0.166 nan 8.370 nan 0.000 0.500 94 V N 1.600 121.480 119.914 -0.056 0.000 2.439 94 V HA 0.304 4.424 4.120 0.000 0.000 0.271 94 V C 0.497 176.617 176.094 0.044 0.000 1.040 94 V CA 0.330 62.556 62.300 -0.123 0.000 1.002 94 V CB 0.517 32.015 31.823 -0.543 0.000 1.000 94 V HN 0.352 nan 8.190 nan 0.000 0.477 95 T N 1.279 115.853 114.554 0.032 0.000 2.896 95 T HA 0.574 4.925 4.350 0.000 0.000 0.297 95 T C 1.131 175.853 174.700 0.037 0.000 1.108 95 T CA -0.043 62.097 62.100 0.068 0.000 1.004 95 T CB 1.841 70.742 68.868 0.053 0.000 1.159 95 T HN 0.570 nan 8.240 nan 0.000 0.499 96 G N 0.849 109.693 108.800 0.074 0.000 2.446 96 G HA2 -0.204 3.756 3.960 0.000 0.000 0.217 96 G HA3 -0.204 3.756 3.960 0.000 0.000 0.217 96 G C 1.516 176.257 174.900 -0.265 0.000 1.168 96 G CA 0.530 45.655 45.100 0.042 0.000 0.771 96 G HN 0.749 nan 8.290 nan 0.000 0.551 97 R N 0.498 120.846 120.500 -0.253 0.000 2.133 97 R HA -0.197 4.144 4.340 0.000 0.000 0.245 97 R C 2.567 178.679 176.300 -0.314 0.000 1.137 97 R CA 2.445 58.303 56.100 -0.404 0.000 0.947 97 R CB -0.894 29.356 30.300 -0.082 0.000 0.865 97 R HN 0.599 nan 8.270 nan 0.000 0.437 98 Q N 0.032 119.736 119.800 -0.161 0.000 1.993 98 Q HA -0.143 4.198 4.340 0.000 0.000 0.202 98 Q C 2.484 178.373 176.000 -0.186 0.000 0.984 98 Q CA 1.811 57.540 55.803 -0.123 0.000 0.837 98 Q CB -0.165 28.555 28.738 -0.029 0.000 0.902 98 Q HN 0.391 nan 8.270 nan 0.000 0.423 99 L N 0.280 121.409 121.223 -0.155 0.000 2.013 99 L HA -0.255 4.085 4.340 0.000 0.000 0.212 99 L C 2.598 179.339 176.870 -0.215 0.000 1.073 99 L CA 1.241 55.944 54.840 -0.228 0.000 0.753 99 L CB -0.662 41.366 42.059 -0.052 0.000 0.890 99 L HN 0.354 nan 8.230 nan 0.000 0.432 100 A N 0.044 122.773 122.820 -0.151 0.000 1.883 100 A HA -0.292 4.028 4.320 0.000 0.000 0.217 100 A C 2.112 179.630 177.584 -0.109 0.000 1.186 100 A CA 2.149 54.136 52.037 -0.083 0.000 0.624 100 A CB -0.816 17.981 19.000 -0.338 0.000 0.822 100 A HN 0.493 nan 8.150 nan 0.000 0.444 101 N N 0.360 118.941 118.700 -0.200 0.000 2.060 101 N HA -0.168 4.572 4.740 0.000 0.000 0.195 101 N C 1.645 177.038 175.510 -0.196 0.000 1.028 101 N CA 2.069 55.017 53.050 -0.169 0.000 0.861 101 N CB -0.571 37.814 38.487 -0.170 0.000 1.029 101 N HN 0.216 nan 8.380 nan 0.000 0.428 102 V N 0.202 119.917 119.914 -0.331 0.000 2.295 102 V HA -0.224 3.896 4.120 0.000 0.000 0.246 102 V C 1.927 177.831 176.094 -0.316 0.000 1.049 102 V CA 1.535 63.555 62.300 -0.466 0.000 1.024 102 V CB -0.854 30.416 31.823 -0.922 0.000 0.648 102 V HN 0.261 nan 8.190 nan 0.000 0.447 103 Y N 0.744 120.932 120.300 -0.186 0.000 2.224 103 Y HA -0.178 4.373 4.550 0.001 0.000 0.289 103 Y C 2.515 178.361 175.900 -0.091 0.000 1.146 103 Y CA 0.996 59.036 58.100 -0.101 0.000 1.182 103 Y CB -1.152 37.289 38.460 -0.031 0.000 0.983 103 Y HN 0.192 nan 8.280 nan 0.000 0.524 104 A N -0.091 122.761 122.820 0.054 0.000 1.865 104 A HA -0.266 4.054 4.320 0.000 0.000 0.217 104 A C 2.141 179.706 177.584 -0.032 0.000 1.191 104 A CA 1.948 53.981 52.037 -0.007 0.000 0.623 104 A CB -0.772 18.205 19.000 -0.039 0.000 0.826 104 A HN 0.534 nan 8.150 nan 0.000 0.444 105 Q N -1.074 118.689 119.800 -0.062 0.000 2.224 105 Q HA -0.106 4.234 4.340 0.000 0.000 0.203 105 Q C 2.056 178.024 176.000 -0.054 0.000 0.970 105 Q CA 1.687 57.452 55.803 -0.064 0.000 0.865 105 Q CB -0.268 28.417 28.738 -0.088 0.000 0.922 105 Q HN 0.708 nan 8.270 nan 0.000 0.445 106 T N 1.112 115.633 114.554 -0.055 0.000 2.770 106 T HA -0.013 4.337 4.350 0.000 0.000 0.258 106 T C 1.896 176.562 174.700 -0.055 0.000 1.039 106 T CA 0.547 62.613 62.100 -0.057 0.000 1.143 106 T CB -0.133 68.709 68.868 -0.044 0.000 0.866 106 T HN 0.153 nan 8.240 nan 0.000 0.428 107 L N 0.870 122.082 121.223 -0.018 0.000 2.083 107 L HA -0.039 4.301 4.340 0.000 0.000 0.209 107 L C 2.938 179.829 176.870 0.035 0.000 1.083 107 L CA 1.293 56.128 54.840 -0.007 0.000 0.752 107 L CB -0.943 41.134 42.059 0.030 0.000 0.899 107 L HN 0.378 nan 8.230 nan 0.000 0.433 108 G N -0.904 107.901 108.800 0.009 0.000 2.421 108 G HA2 -0.249 3.712 3.960 0.000 0.000 0.216 108 G HA3 -0.249 3.712 3.960 0.000 0.000 0.216 108 G C 1.575 176.523 174.900 0.081 0.000 1.171 108 G CA 1.283 46.402 45.100 0.031 0.000 0.775 108 G HN 0.253 nan 8.290 nan 0.000 0.543 109 T N 1.315 115.886 114.554 0.028 0.000 2.674 109 T HA -0.068 4.283 4.350 0.000 0.000 0.265 109 T C 2.405 177.124 174.700 0.032 0.000 1.039 109 T CA 1.101 63.214 62.100 0.021 0.000 1.150 109 T CB -0.216 68.643 68.868 -0.015 0.000 0.864 109 T HN 0.235 nan 8.240 nan 0.000 0.427 110 I N 0.312 120.880 120.570 -0.004 0.000 2.151 110 I HA -0.195 3.975 4.170 0.000 0.000 0.243 110 I C 2.119 178.286 176.117 0.082 0.000 1.080 110 I CA 1.544 62.831 61.300 -0.022 0.000 1.339 110 I CB -0.415 37.474 38.000 -0.186 0.000 1.039 110 I HN 0.179 nan 8.210 nan 0.000 0.409 111 F N 1.068 121.024 119.950 0.010 0.000 2.333 111 F HA -0.213 4.314 4.527 0.000 0.000 0.300 111 F C 2.335 178.162 175.800 0.045 0.000 1.083 111 F CA 1.626 59.662 58.000 0.061 0.000 1.395 111 F CB -0.166 38.886 39.000 0.087 0.000 1.056 111 F HN -0.066 nan 8.300 nan 0.000 0.529 112 T N -0.801 113.828 114.554 0.125 0.000 2.953 112 T HA -0.005 4.345 4.350 0.000 0.000 0.247 112 T C 1.533 176.223 174.700 -0.015 0.000 1.029 112 T CA 1.178 63.309 62.100 0.052 0.000 1.144 112 T CB 0.046 68.974 68.868 0.099 0.000 0.870 112 T HN 0.259 nan 8.240 nan 0.000 0.446 113 E N 0.098 120.298 120.200 -0.001 0.000 2.473 113 E HA 0.196 4.546 4.350 0.000 0.000 0.204 113 E C 0.714 177.306 176.600 -0.012 0.000 0.994 113 E CA -0.046 56.349 56.400 -0.009 0.000 0.945 113 E CB 0.677 30.377 29.700 0.000 0.000 0.990 113 E HN 0.438 nan 8.360 nan 0.000 0.493 114 Q N -0.213 119.580 119.800 -0.011 0.000 2.185 114 Q HA 0.389 4.729 4.340 0.000 0.000 0.225 114 Q C 0.914 176.908 176.000 -0.010 0.000 0.983 114 Q CA -0.089 55.717 55.803 0.004 0.000 0.950 114 Q CB 1.248 30.007 28.738 0.035 0.000 1.176 114 Q HN 0.088 nan 8.270 nan 0.000 0.510 115 A N 0.874 123.699 122.820 0.007 0.000 1.897 115 A HA -0.044 4.276 4.320 0.000 0.000 0.215 115 A C 0.674 178.249 177.584 -0.014 0.000 1.181 115 A CA 1.252 53.284 52.037 -0.007 0.000 0.620 115 A CB 0.209 19.211 19.000 0.003 0.000 0.821 115 A HN 0.475 nan 8.150 nan 0.000 0.443 116 K N 0.379 120.791 120.400 0.021 0.000 2.378 116 K HA 0.396 4.716 4.320 0.000 0.000 0.252 116 K C -3.105 173.554 176.600 0.098 0.000 0.931 116 K CA -2.458 53.845 56.287 0.026 0.000 0.794 116 K CB 2.015 34.533 32.500 0.031 0.000 1.181 116 K HN 0.020 nan 8.250 nan 0.000 0.425 117 P HA -0.018 nan 4.420 nan 0.000 0.269 117 P C -0.869 176.643 177.300 0.354 0.000 1.209 117 P CA -0.129 63.106 63.100 0.225 0.000 0.776 117 P CB 0.333 32.170 31.700 0.228 0.000 0.876 118 Y N 0.911 121.317 120.300 0.175 0.000 2.442 118 Y HA 0.034 4.584 4.550 0.000 0.000 0.330 118 Y C 1.343 177.338 175.900 0.158 0.000 1.129 118 Y CA -0.089 58.097 58.100 0.143 0.000 1.365 118 Y CB 0.051 38.598 38.460 0.146 0.000 1.233 118 Y HN 0.383 nan 8.280 nan 0.000 0.529 119 E N 3.554 123.852 120.200 0.163 0.000 2.110 119 E HA 0.332 4.682 4.350 0.000 0.000 0.300 119 E C -0.618 176.079 176.600 0.161 0.000 1.278 119 E CA -0.314 56.156 56.400 0.116 0.000 1.365 119 E CB -0.104 29.622 29.700 0.043 0.000 1.283 119 E HN 0.378 nan 8.360 nan 0.000 0.490 120 V N -1.529 118.524 119.914 0.231 0.000 3.181 120 V HA 0.633 4.753 4.120 0.000 0.000 0.308 120 V C -0.933 175.254 176.094 0.155 0.000 1.214 120 V CA -1.158 61.265 62.300 0.204 0.000 1.053 120 V CB 2.457 34.440 31.823 0.268 0.000 1.069 120 V HN 0.276 nan 8.190 nan 0.000 0.441 121 E N 0.982 121.205 120.200 0.039 0.000 2.287 121 E HA 0.653 5.003 4.350 0.000 0.000 0.274 121 E C -2.041 174.469 176.600 -0.150 0.000 0.896 121 E CA -0.559 55.829 56.400 -0.020 0.000 0.788 121 E CB 1.813 31.512 29.700 -0.001 0.000 1.244 121 E HN 0.735 nan 8.360 nan 0.000 0.408 122 L N 2.848 123.966 121.223 -0.175 0.000 2.334 122 L HA 0.587 4.927 4.340 0.000 0.000 0.272 122 L C -0.704 176.023 176.870 -0.237 0.000 1.020 122 L CA -0.875 53.767 54.840 -0.329 0.000 0.812 122 L CB 1.687 43.521 42.059 -0.374 0.000 1.264 122 L HN 0.719 nan 8.230 nan 0.000 0.439 123 C N 2.792 121.912 119.300 -0.301 0.000 2.397 123 C HA 0.792 5.253 4.460 0.000 0.000 0.325 123 C C -0.736 174.260 174.990 0.009 0.000 1.201 123 C CA -0.543 58.429 59.018 -0.075 0.000 1.377 123 C CB 0.694 28.446 27.740 0.019 0.000 2.038 123 C HN 0.502 nan 8.230 nan 0.000 0.457 124 V N 6.059 126.075 119.914 0.170 0.000 2.370 124 V HA 0.754 4.874 4.120 0.000 0.000 0.283 124 V C 0.591 176.907 176.094 0.369 0.000 1.023 124 V CA -0.002 62.471 62.300 0.287 0.000 0.857 124 V CB 1.264 33.257 31.823 0.284 0.000 0.985 124 V HN 1.126 nan 8.190 nan 0.000 0.443 125 A N 4.398 127.461 122.820 0.405 0.000 2.330 125 A HA 0.829 5.149 4.320 0.000 0.000 0.327 125 A C -0.461 177.304 177.584 0.301 0.000 1.155 125 A CA -0.585 51.654 52.037 0.337 0.000 0.803 125 A CB 1.306 20.496 19.000 0.317 0.000 1.208 125 A HN 0.823 nan 8.150 nan 0.000 0.477 126 E N 1.509 121.845 120.200 0.226 0.000 2.256 126 E HA 0.675 5.025 4.350 0.000 0.000 0.267 126 E C -1.745 174.909 176.600 0.091 0.000 0.892 126 E CA -0.543 55.960 56.400 0.172 0.000 0.775 126 E CB 2.100 31.910 29.700 0.182 0.000 1.207 126 E HN 0.467 nan 8.360 nan 0.000 0.420 127 V N 1.819 121.764 119.914 0.052 0.000 3.074 127 V HA 0.701 4.821 4.120 0.000 0.000 0.314 127 V C -0.475 175.604 176.094 -0.026 0.000 1.117 127 V CA -0.379 61.921 62.300 0.000 0.000 1.014 127 V CB 1.916 33.736 31.823 -0.005 0.000 1.057 127 V HN 0.940 nan 8.190 nan 0.000 0.438 128 A N 1.949 124.757 122.820 -0.019 0.000 2.425 128 A HA 0.422 4.742 4.320 0.000 0.000 0.242 128 A C -0.149 177.436 177.584 0.002 0.000 1.077 128 A CA 0.165 52.209 52.037 0.012 0.000 0.781 128 A CB -0.260 18.752 19.000 0.019 0.000 1.020 128 A HN 0.967 nan 8.150 nan 0.000 0.494 129 H N -0.576 118.536 119.070 0.069 0.000 2.745 129 H HA 0.168 4.725 4.556 0.002 0.000 0.373 129 H C 0.884 176.277 175.328 0.108 0.000 1.226 129 H CA 1.211 57.320 56.048 0.103 0.000 1.435 129 H CB 0.127 29.951 29.762 0.103 0.000 1.461 129 H HN 0.754 nan 8.280 nan 0.000 0.616 130 Y N 1.377 121.774 120.300 0.161 0.000 2.002 130 Y HA -0.311 4.238 4.550 -0.001 0.000 0.268 130 Y C 2.371 178.316 175.900 0.076 0.000 1.177 130 Y CA 2.351 60.505 58.100 0.091 0.000 1.111 130 Y CB -0.840 37.668 38.460 0.080 0.000 0.952 130 Y HN 0.751 nan 8.280 nan 0.000 0.491 131 G N 0.546 109.423 108.800 0.128 0.000 2.480 131 G HA2 -0.229 3.731 3.960 0.000 0.000 0.216 131 G HA3 -0.229 3.731 3.960 0.000 0.000 0.216 131 G C 0.688 175.552 174.900 -0.061 0.000 1.200 131 G CA 0.958 46.055 45.100 -0.005 0.000 0.782 131 G HN 0.624 nan 8.290 nan 0.000 0.554 132 E N 0.354 120.563 120.200 0.014 0.000 2.620 132 E HA 0.355 4.705 4.350 0.000 0.000 0.255 132 E C -0.699 175.892 176.600 -0.014 0.000 1.346 132 E CA -0.092 56.314 56.400 0.010 0.000 1.013 132 E CB 0.158 29.886 29.700 0.047 0.000 1.131 132 E HN 0.202 nan 8.360 nan 0.000 0.608 133 T N -1.284 113.267 114.554 -0.006 0.000 2.841 133 T HA 0.614 4.964 4.350 0.000 0.000 0.283 133 T C -0.464 174.236 174.700 0.001 0.000 1.000 133 T CA -1.031 61.061 62.100 -0.014 0.000 0.977 133 T CB 1.644 70.500 68.868 -0.020 0.000 0.979 133 T HN 0.576 nan 8.240 nan 0.000 0.446 134 K N 1.620 122.018 120.400 -0.004 0.000 2.583 134 K HA 0.356 4.676 4.320 0.000 0.000 0.260 134 K C -1.286 175.305 176.600 -0.015 0.000 0.931 134 K CA -0.737 55.552 56.287 0.002 0.000 0.849 134 K CB 2.278 34.794 32.500 0.028 0.000 1.347 134 K HN 0.607 nan 8.250 nan 0.000 0.425 135 R N 3.505 123.992 120.500 -0.021 0.000 2.401 135 R HA 0.213 4.554 4.340 0.000 0.000 0.299 135 R C -2.212 174.059 176.300 -0.049 0.000 1.064 135 R CA -1.386 54.690 56.100 -0.040 0.000 1.000 135 R CB 0.506 30.776 30.300 -0.050 0.000 0.973 135 R HN 0.370 nan 8.270 nan 0.000 0.438 136 P HA -0.115 nan 4.420 nan 0.000 0.264 136 P C -1.069 176.180 177.300 -0.086 0.000 1.179 136 P CA 0.669 63.730 63.100 -0.064 0.000 0.763 136 P CB 0.517 32.163 31.700 -0.091 0.000 0.806 137 E N 1.857 122.021 120.200 -0.060 0.000 2.183 137 E HA 0.518 4.869 4.350 0.000 0.000 0.271 137 E C -0.817 175.681 176.600 -0.170 0.000 0.919 137 E CA -0.701 55.606 56.400 -0.156 0.000 0.781 137 E CB 1.077 30.742 29.700 -0.060 0.000 1.140 137 E HN 0.216 nan 8.360 nan 0.000 0.402 138 L N 2.583 123.589 121.223 -0.362 0.000 2.381 138 L HA 0.483 4.823 4.340 0.000 0.000 0.268 138 L C -1.281 175.330 176.870 -0.431 0.000 0.997 138 L CA -0.615 54.089 54.840 -0.227 0.000 0.818 138 L CB 0.977 42.934 42.059 -0.169 0.000 1.310 138 L HN 0.484 nan 8.230 nan 0.000 0.416 139 Y N 1.074 121.370 120.300 -0.007 0.000 2.442 139 Y HA 0.611 5.161 4.550 -0.000 0.000 0.344 139 Y C -0.270 175.611 175.900 -0.031 0.000 0.976 139 Y CA -0.787 57.302 58.100 -0.019 0.000 1.040 139 Y CB 2.046 40.512 38.460 0.011 0.000 1.228 139 Y HN 0.420 nan 8.280 nan 0.000 0.451 140 R N 3.878 124.428 120.500 0.083 0.000 2.310 140 R HA 0.655 4.995 4.340 0.000 0.000 0.324 140 R C -1.912 174.390 176.300 0.003 0.000 0.955 140 R CA -0.640 55.465 56.100 0.009 0.000 0.830 140 R CB 0.543 30.819 30.300 -0.040 0.000 1.154 140 R HN 0.731 nan 8.270 nan 0.000 0.458 141 I N 3.582 124.141 120.570 -0.019 0.000 2.377 141 I HA 0.277 4.447 4.170 0.000 0.000 0.293 141 I C 0.644 176.714 176.117 -0.079 0.000 0.987 141 I CA -0.299 60.977 61.300 -0.040 0.000 1.185 141 I CB 2.023 40.020 38.000 -0.006 0.000 1.341 141 I HN 0.643 nan 8.210 nan 0.000 0.455 142 T N 1.170 115.640 114.554 -0.139 0.000 2.937 142 T HA 0.344 4.694 4.350 0.000 0.000 0.283 142 T C 1.119 175.676 174.700 -0.239 0.000 1.012 142 T CA -0.492 61.486 62.100 -0.204 0.000 0.997 142 T CB 0.595 69.239 68.868 -0.374 0.000 1.136 142 T HN 0.589 nan 8.240 nan 0.000 0.551 143 Y N 0.488 120.771 120.300 -0.028 0.000 2.348 143 Y HA -0.110 4.440 4.550 0.000 0.000 0.285 143 Y C 1.507 177.354 175.900 -0.088 0.000 1.173 143 Y CA 1.423 59.537 58.100 0.023 0.000 1.263 143 Y CB -1.091 37.429 38.460 0.099 0.000 0.974 143 Y HN 0.672 nan 8.280 nan 0.000 0.547 144 D N -1.372 118.675 120.400 -0.587 0.000 2.369 144 D HA 0.217 4.857 4.640 0.000 0.000 0.211 144 D C 1.813 177.881 176.300 -0.386 0.000 1.077 144 D CA 0.449 53.990 54.000 -0.766 0.000 0.842 144 D CB 0.167 40.282 40.800 -1.141 0.000 0.947 144 D HN 0.484 nan 8.370 nan 0.000 0.509 145 G N -0.055 108.597 108.800 -0.246 0.000 2.194 145 G HA2 -0.253 3.707 3.960 0.000 0.000 0.236 145 G HA3 -0.253 3.707 3.960 0.000 0.000 0.236 145 G C 0.282 175.095 174.900 -0.145 0.000 0.987 145 G CA 0.105 45.120 45.100 -0.141 0.000 0.635 145 G HN 0.366 nan 8.290 nan 0.000 0.520 146 S N 0.437 116.009 115.700 -0.212 0.000 2.537 146 S HA 0.486 4.956 4.470 0.000 0.000 0.286 146 S C 0.218 174.747 174.600 -0.119 0.000 1.299 146 S CA 0.441 58.540 58.200 -0.168 0.000 1.067 146 S CB 1.206 64.278 63.200 -0.213 0.000 0.864 146 S HN 0.880 nan 8.310 nan 0.000 0.494 147 I N 2.697 123.226 120.570 -0.069 0.000 2.418 147 I HA 0.693 4.863 4.170 0.000 0.000 0.287 147 I C -0.374 175.743 176.117 0.000 0.000 1.008 147 I CA -0.689 60.599 61.300 -0.020 0.000 1.104 147 I CB 0.927 38.929 38.000 0.004 0.000 1.264 147 I HN 0.651 nan 8.210 nan 0.000 0.438 148 A N 5.733 128.554 122.820 0.001 0.000 2.337 148 A HA 0.618 4.938 4.320 0.000 0.000 0.331 148 A C -1.083 176.495 177.584 -0.011 0.000 1.137 148 A CA -0.547 51.476 52.037 -0.022 0.000 0.807 148 A CB 0.984 19.946 19.000 -0.064 0.000 1.250 148 A HN 0.751 nan 8.150 nan 0.000 0.468 149 D N 2.042 122.392 120.400 -0.085 0.000 2.408 149 D HA 0.211 4.852 4.640 0.000 0.000 0.261 149 D C -0.626 175.508 176.300 -0.275 0.000 1.190 149 D CA -0.238 53.612 54.000 -0.251 0.000 0.910 149 D CB 0.451 41.016 40.800 -0.391 0.000 1.097 149 D HN 0.532 nan 8.370 nan 0.000 0.522 150 E N 1.993 122.024 120.200 -0.281 0.000 2.374 150 E HA 0.196 4.546 4.350 0.000 0.000 0.260 150 E C -1.698 174.697 176.600 -0.342 0.000 1.101 150 E CA -1.575 54.642 56.400 -0.304 0.000 0.907 150 E CB 1.250 30.739 29.700 -0.351 0.000 1.014 150 E HN 0.299 nan 8.360 nan 0.000 0.427 151 P HA 0.138 nan 4.420 nan 0.000 0.251 151 P C 0.275 177.259 177.300 -0.526 0.000 1.198 151 P CA 0.733 63.561 63.100 -0.454 0.000 0.847 151 P CB 0.521 31.902 31.700 -0.531 0.000 1.082 152 H N -1.259 117.680 119.070 -0.219 0.000 2.373 152 H HA 0.344 4.900 4.556 0.001 0.000 0.290 152 H C 0.392 175.594 175.328 -0.209 0.000 0.989 152 H CA 0.261 56.215 56.048 -0.156 0.000 1.250 152 H CB 0.254 29.951 29.762 -0.107 0.000 1.477 152 H HN 0.050 nan 8.280 nan 0.000 0.551 153 F N -1.420 118.386 119.950 -0.240 0.000 2.685 153 F HA 0.707 5.235 4.527 0.000 0.000 0.315 153 F C -1.643 174.060 175.800 -0.163 0.000 1.126 153 F CA -1.444 56.408 58.000 -0.247 0.000 0.950 153 F CB 1.331 40.121 39.000 -0.350 0.000 1.360 153 F HN -0.299 nan 8.300 nan 0.000 0.469 154 V N 1.801 121.743 119.914 0.047 0.000 2.760 154 V HA 0.689 4.809 4.120 0.000 0.000 0.309 154 V C -1.138 175.010 176.094 0.089 0.000 1.077 154 V CA -0.779 61.518 62.300 -0.005 0.000 0.910 154 V CB 2.017 33.813 31.823 -0.045 0.000 1.008 154 V HN 0.799 nan 8.190 nan 0.000 0.424 155 V N 5.510 125.471 119.914 0.078 0.000 2.588 155 V HA 0.653 4.773 4.120 0.000 0.000 0.304 155 V C -0.340 175.769 176.094 0.026 0.000 1.042 155 V CA -0.408 61.932 62.300 0.067 0.000 0.877 155 V CB 1.802 33.682 31.823 0.094 0.000 0.996 155 V HN 0.882 nan 8.190 nan 0.000 0.425 156 M N 2.613 122.219 119.600 0.010 0.000 2.550 156 M HA 0.803 5.283 4.480 0.000 0.000 0.292 156 M C 0.294 176.591 176.300 -0.005 0.000 1.221 156 M CA -0.228 55.067 55.300 -0.008 0.000 0.873 156 M CB 2.435 35.008 32.600 -0.045 0.000 1.727 156 M HN 0.985 nan 8.290 nan 0.000 0.459 157 G N 0.810 109.613 108.800 0.005 0.000 2.819 157 G HA2 0.281 4.242 3.960 0.000 0.000 0.682 157 G HA3 0.281 4.242 3.960 0.000 0.000 0.682 157 G C 0.163 175.073 174.900 0.018 0.000 1.481 157 G CA -0.113 44.995 45.100 0.012 0.000 0.904 157 G HN 1.650 nan 8.290 nan 0.000 0.563 158 G N -0.600 108.213 108.800 0.022 0.000 2.574 158 G HA2 0.252 4.213 3.960 0.000 0.000 0.282 158 G HA3 0.252 4.213 3.960 0.000 0.000 0.282 158 G C 0.818 175.731 174.900 0.021 0.000 1.257 158 G CA 1.511 46.623 45.100 0.021 0.000 0.956 158 G HN 2.880 nan 8.290 nan 0.000 0.560 159 T N -2.290 112.275 114.554 0.018 0.000 2.794 159 T HA 0.550 4.900 4.350 0.000 0.000 0.304 159 T C 1.565 176.276 174.700 0.019 0.000 0.973 159 T CA 0.854 62.965 62.100 0.018 0.000 0.972 159 T CB 0.946 69.822 68.868 0.014 0.000 0.952 159 T HN 1.672 nan 8.240 nan 0.000 0.509 160 T N 1.027 115.595 114.554 0.024 0.000 2.896 160 T HA -0.043 4.307 4.350 0.000 0.000 0.263 160 T C 1.491 176.209 174.700 0.030 0.000 1.050 160 T CA 0.588 62.705 62.100 0.029 0.000 1.140 160 T CB -0.321 68.567 68.868 0.034 0.000 0.877 160 T HN 0.508 nan 8.240 nan 0.000 0.457 161 E N 2.511 122.727 120.200 0.027 0.000 2.049 161 E HA -0.026 4.324 4.350 0.000 0.000 0.198 161 E C -0.385 176.227 176.600 0.019 0.000 1.007 161 E CA 1.629 58.045 56.400 0.027 0.000 0.809 161 E CB -1.504 28.209 29.700 0.022 0.000 0.749 161 E HN 0.468 nan 8.360 nan 0.000 0.450 162 P HA -0.134 nan 4.420 nan 0.000 0.218 162 P C 0.981 178.276 177.300 -0.007 0.000 1.148 162 P CA 1.242 64.343 63.100 0.002 0.000 0.822 162 P CB 0.032 31.733 31.700 0.002 0.000 0.784 163 I N -1.468 119.099 120.570 -0.004 0.000 2.494 163 I HA -0.039 4.131 4.170 0.000 0.000 0.250 163 I C 2.332 178.428 176.117 -0.036 0.000 1.112 163 I CA 0.871 62.158 61.300 -0.022 0.000 1.438 163 I CB -0.875 37.119 38.000 -0.010 0.000 1.111 163 I HN -0.139 nan 8.210 nan 0.000 0.431 164 A N 1.639 124.472 122.820 0.022 0.000 1.902 164 A HA -0.201 4.119 4.320 0.000 0.000 0.217 164 A C 2.036 179.641 177.584 0.036 0.000 1.181 164 A CA 1.975 54.068 52.037 0.092 0.000 0.623 164 A CB -0.656 18.436 19.000 0.153 0.000 0.818 164 A HN 0.396 nan 8.150 nan 0.000 0.443 165 N N 0.651 119.361 118.700 0.018 0.000 2.106 165 N HA -0.078 4.662 4.740 0.000 0.000 0.188 165 N C 1.899 177.386 175.510 -0.038 0.000 1.029 165 N CA 1.648 54.700 53.050 0.004 0.000 0.848 165 N CB -0.793 37.699 38.487 0.008 0.000 1.007 165 N HN 0.443 nan 8.380 nan 0.000 0.423 166 A N 1.351 124.138 122.820 -0.055 0.000 1.927 166 A HA -0.139 4.181 4.320 0.000 0.000 0.220 166 A C 2.338 179.844 177.584 -0.130 0.000 1.185 166 A CA 1.237 53.229 52.037 -0.075 0.000 0.639 166 A CB -0.829 18.130 19.000 -0.067 0.000 0.820 166 A HN 0.242 nan 8.150 nan 0.000 0.451 167 L N -1.414 119.664 121.223 -0.243 0.000 2.068 167 L HA -0.146 4.194 4.340 0.000 0.000 0.204 167 L C 2.546 179.210 176.870 -0.343 0.000 1.076 167 L CA 1.541 56.116 54.840 -0.442 0.000 0.753 167 L CB -0.504 40.941 42.059 -1.024 0.000 0.910 167 L HN 0.335 nan 8.230 nan 0.000 0.439 168 K N 0.313 120.579 120.400 -0.223 0.000 2.107 168 K HA -0.282 4.038 4.320 0.000 0.000 0.211 168 K C 1.962 178.574 176.600 0.020 0.000 1.049 168 K CA 2.425 58.723 56.287 0.018 0.000 0.927 168 K CB -0.144 32.411 32.500 0.091 0.000 0.714 168 K HN 0.555 nan 8.250 nan 0.000 0.452 169 E N -0.276 119.914 120.200 -0.017 0.000 2.140 169 E HA -0.069 4.281 4.350 0.000 0.000 0.191 169 E C 1.495 178.085 176.600 -0.017 0.000 0.973 169 E CA 1.169 57.563 56.400 -0.010 0.000 0.829 169 E CB 0.037 29.728 29.700 -0.015 0.000 0.781 169 E HN 0.184 nan 8.360 nan 0.000 0.466 170 S N -0.351 115.330 115.700 -0.033 0.000 2.605 170 S HA 0.001 4.471 4.470 0.000 0.000 0.217 170 S C -0.009 174.587 174.600 -0.006 0.000 0.958 170 S CA -0.718 57.463 58.200 -0.032 0.000 0.919 170 S CB -0.476 62.697 63.200 -0.045 0.000 0.780 170 S HN 0.375 nan 8.310 nan 0.000 0.507 171 Y N 2.796 123.012 120.300 -0.141 0.000 2.425 171 Y HA 0.596 5.146 4.550 -0.000 0.000 0.347 171 Y C -0.093 175.755 175.900 -0.088 0.000 0.976 171 Y CA -1.622 56.396 58.100 -0.137 0.000 1.190 171 Y CB 0.246 38.594 38.460 -0.186 0.000 1.136 171 Y HN 0.278 nan 8.280 nan 0.000 0.517 172 A N 6.818 129.285 122.820 -0.587 0.000 2.249 172 A HA 0.369 4.689 4.320 0.000 0.000 0.314 172 A C -0.313 176.760 177.584 -0.852 0.000 1.290 172 A CA -0.817 50.871 52.037 -0.580 0.000 0.893 172 A CB -0.075 18.760 19.000 -0.274 0.000 1.165 172 A HN 0.840 nan 8.150 nan 0.000 0.530 173 E N 2.243 121.963 120.200 -0.801 0.000 2.373 173 E HA 0.215 4.566 4.350 0.000 0.000 0.267 173 E C -0.167 176.339 176.600 -0.157 0.000 1.032 173 E CA 0.031 56.174 56.400 -0.429 0.000 0.889 173 E CB 0.077 29.733 29.700 -0.073 0.000 0.984 173 E HN 0.660 nan 8.360 nan 0.000 0.425 174 N N 0.190 118.875 118.700 -0.024 0.000 2.901 174 N HA -0.192 4.548 4.740 0.000 0.000 0.248 174 N C -0.639 174.883 175.510 0.020 0.000 1.044 174 N CA 0.736 53.795 53.050 0.016 0.000 0.847 174 N CB -1.407 37.077 38.487 -0.005 0.000 1.127 174 N HN 0.765 nan 8.380 nan 0.000 0.562 175 A N 0.381 123.202 122.820 0.002 0.000 2.536 175 A HA 0.423 4.743 4.320 0.000 0.000 0.234 175 A C 1.111 178.723 177.584 0.047 0.000 1.076 175 A CA 0.597 52.631 52.037 -0.004 0.000 0.769 175 A CB 0.147 19.133 19.000 -0.023 0.000 1.020 175 A HN 0.673 nan 8.150 nan 0.000 0.508 176 S N 0.444 116.145 115.700 0.003 0.000 2.617 176 S HA 0.229 4.699 4.470 0.000 0.000 0.259 176 S C 1.131 175.676 174.600 -0.093 0.000 1.301 176 S CA 0.193 58.392 58.200 -0.001 0.000 0.984 176 S CB 0.349 63.537 63.200 -0.019 0.000 0.954 176 S HN 1.255 nan 8.310 nan 0.000 0.572 177 L N 1.302 122.424 121.223 -0.169 0.000 1.976 177 L HA 0.003 4.343 4.340 0.000 0.000 0.209 177 L C 2.881 179.592 176.870 -0.266 0.000 1.071 177 L CA 2.793 57.383 54.840 -0.416 0.000 0.746 177 L CB -1.644 40.211 42.059 -0.340 0.000 0.890 177 L HN 1.054 nan 8.230 nan 0.000 0.432 178 T N -1.542 112.921 114.554 -0.151 0.000 2.849 178 T HA -0.175 4.176 4.350 0.000 0.000 0.270 178 T C 1.558 176.204 174.700 -0.091 0.000 1.066 178 T CA 1.670 63.707 62.100 -0.106 0.000 1.130 178 T CB -0.392 68.435 68.868 -0.069 0.000 0.864 178 T HN 0.465 nan 8.240 nan 0.000 0.481 179 D N 0.997 121.345 120.400 -0.088 0.000 2.085 179 D HA 0.069 4.709 4.640 0.000 0.000 0.199 179 D C 2.503 178.762 176.300 -0.069 0.000 0.981 179 D CA 1.450 55.410 54.000 -0.068 0.000 0.834 179 D CB -0.845 39.921 40.800 -0.057 0.000 0.992 179 D HN 0.505 nan 8.370 nan 0.000 0.457 180 A N 0.970 123.741 122.820 -0.083 0.000 1.948 180 A HA -0.185 4.136 4.320 0.000 0.000 0.220 180 A C 2.167 179.711 177.584 -0.067 0.000 1.177 180 A CA 1.212 53.218 52.037 -0.052 0.000 0.636 180 A CB -0.771 18.195 19.000 -0.057 0.000 0.815 180 A HN 0.246 nan 8.150 nan 0.000 0.449 181 L N -0.168 120.988 121.223 -0.112 0.000 2.046 181 L HA -0.159 4.181 4.340 0.000 0.000 0.208 181 L C 2.449 179.286 176.870 -0.054 0.000 1.077 181 L CA 2.039 56.827 54.840 -0.087 0.000 0.747 181 L CB -0.593 41.406 42.059 -0.101 0.000 0.896 181 L HN 0.377 nan 8.230 nan 0.000 0.432 182 R N -0.489 119.980 120.500 -0.052 0.000 2.062 182 R HA -0.096 4.244 4.340 0.000 0.000 0.231 182 R C 2.292 178.570 176.300 -0.036 0.000 1.136 182 R CA 1.908 57.984 56.100 -0.040 0.000 0.948 182 R CB -0.588 29.689 30.300 -0.039 0.000 0.845 182 R HN 0.392 nan 8.270 nan 0.000 0.430 183 I N 0.928 121.476 120.570 -0.035 0.000 2.194 183 I HA -0.330 3.840 4.170 0.000 0.000 0.246 183 I C 2.640 178.732 176.117 -0.042 0.000 1.093 183 I CA 1.490 62.770 61.300 -0.033 0.000 1.355 183 I CB -0.547 37.446 38.000 -0.011 0.000 1.046 183 I HN 0.233 nan 8.210 nan 0.000 0.413 184 A N 0.609 123.407 122.820 -0.036 0.000 1.841 184 A HA -0.117 4.203 4.320 0.000 0.000 0.214 184 A C 2.425 179.990 177.584 -0.032 0.000 1.195 184 A CA 1.611 53.625 52.037 -0.039 0.000 0.611 184 A CB -1.032 17.953 19.000 -0.025 0.000 0.835 184 A HN 0.202 nan 8.150 nan 0.000 0.443 185 V N 0.203 120.102 119.914 -0.026 0.000 2.469 185 V HA -0.288 3.832 4.120 0.000 0.000 0.251 185 V C 2.993 179.073 176.094 -0.023 0.000 1.064 185 V CA 1.958 64.246 62.300 -0.020 0.000 1.066 185 V CB -1.346 30.466 31.823 -0.018 0.000 0.667 185 V HN 0.632 nan 8.190 nan 0.000 0.461 186 A N 0.227 123.029 122.820 -0.030 0.000 1.845 186 A HA -0.117 4.203 4.320 0.000 0.000 0.215 186 A C 2.458 180.020 177.584 -0.035 0.000 1.195 186 A CA 2.076 54.094 52.037 -0.031 0.000 0.616 186 A CB -0.995 17.984 19.000 -0.035 0.000 0.832 186 A HN 0.589 nan 8.150 nan 0.000 0.443 187 A N -0.674 122.116 122.820 -0.050 0.000 2.024 187 A HA -0.044 4.276 4.320 0.000 0.000 0.220 187 A C 2.124 179.684 177.584 -0.041 0.000 1.164 187 A CA 1.464 53.464 52.037 -0.061 0.000 0.643 187 A CB -0.551 18.387 19.000 -0.103 0.000 0.806 187 A HN 0.491 nan 8.150 nan 0.000 0.451 188 L N -1.149 120.056 121.223 -0.029 0.000 2.217 188 L HA -0.136 4.205 4.340 0.000 0.000 0.211 188 L C 2.764 179.627 176.870 -0.011 0.000 1.107 188 L CA 0.757 55.588 54.840 -0.015 0.000 0.783 188 L CB -0.418 41.636 42.059 -0.007 0.000 0.919 188 L HN 0.427 nan 8.230 nan 0.000 0.442 189 R N 0.422 120.913 120.500 -0.014 0.000 2.096 189 R HA -0.126 4.214 4.340 0.000 0.000 0.240 189 R C 1.368 177.663 176.300 -0.009 0.000 1.139 189 R CA 0.928 57.022 56.100 -0.011 0.000 0.952 189 R CB -0.715 29.577 30.300 -0.013 0.000 0.854 189 R HN 0.309 nan 8.270 nan 0.000 0.436 206 A N 0.273 123.097 122.820 0.007 0.000 2.508 206 A HA 0.645 4.965 4.320 0.000 0.000 0.257 206 A C 1.372 178.963 177.584 0.011 0.000 1.226 206 A CA 0.891 52.933 52.037 0.009 0.000 0.947 206 A CB 0.241 19.246 19.000 0.007 0.000 1.079 206 A HN 0.584 nan 8.150 nan 0.000 0.531 207 S N 0.209 115.916 115.700 0.011 0.000 2.583 207 S HA 0.436 4.906 4.470 0.000 0.000 0.239 207 S C -0.024 174.587 174.600 0.019 0.000 0.966 207 S CA -0.056 58.151 58.200 0.013 0.000 0.973 207 S CB -0.315 62.891 63.200 0.010 0.000 0.794 207 S HN 0.442 nan 8.310 nan 0.000 0.463 208 L N 1.468 122.704 121.223 0.022 0.000 2.362 208 L HA 0.535 4.875 4.340 0.000 0.000 0.271 208 L C -0.236 176.658 176.870 0.039 0.000 1.002 208 L CA -0.450 54.407 54.840 0.028 0.000 0.818 208 L CB 2.273 44.345 42.059 0.022 0.000 1.298 208 L HN 0.096 nan 8.230 nan 0.000 0.420 209 E N 2.205 122.437 120.200 0.053 0.000 2.129 209 E HA 0.554 4.904 4.350 0.000 0.000 0.268 209 E C -1.669 174.980 176.600 0.080 0.000 0.900 209 E CA -0.500 55.942 56.400 0.071 0.000 0.755 209 E CB 1.947 31.700 29.700 0.088 0.000 1.117 209 E HN 0.276 nan 8.360 nan 0.000 0.410 210 V N 2.307 122.263 119.914 0.070 0.000 2.823 210 V HA 0.920 5.041 4.120 0.000 0.000 0.312 210 V C -0.631 175.493 176.094 0.050 0.000 1.072 210 V CA -0.570 61.772 62.300 0.069 0.000 0.937 210 V CB 1.712 33.555 31.823 0.033 0.000 1.013 210 V HN 0.820 nan 8.190 nan 0.000 0.430 211 A N 2.784 125.643 122.820 0.065 0.000 2.599 211 A HA 0.848 5.168 4.320 0.000 0.000 0.294 211 A C -1.189 176.422 177.584 0.044 0.000 1.055 211 A CA -0.130 51.864 52.037 -0.071 0.000 0.683 211 A CB 1.741 20.591 19.000 -0.250 0.000 1.278 211 A HN 1.823 nan 8.150 nan 0.000 0.412 212 V N -1.033 118.842 119.914 -0.064 0.000 3.074 212 V HA 0.902 5.022 4.120 0.000 0.000 0.314 212 V C -1.077 175.065 176.094 0.079 0.000 1.117 212 V CA -0.917 61.452 62.300 0.116 0.000 1.014 212 V CB 1.820 33.757 31.823 0.188 0.000 1.057 212 V HN 1.042 nan 8.190 nan 0.000 0.438 213 L N 3.110 124.443 121.223 0.184 0.000 2.417 213 L HA 0.516 4.856 4.340 0.000 0.000 0.258 213 L C -0.084 176.836 176.870 0.083 0.000 1.088 213 L CA 0.164 55.114 54.840 0.184 0.000 0.975 213 L CB 0.060 42.261 42.059 0.236 0.000 1.341 213 L HN 0.920 nan 8.230 nan 0.000 0.431 214 D N 2.314 122.771 120.400 0.097 0.000 2.371 214 D HA 0.119 4.759 4.640 0.000 0.000 0.256 214 D C 0.841 177.176 176.300 0.058 0.000 1.193 214 D CA 0.284 54.334 54.000 0.083 0.000 0.881 214 D CB 1.791 42.656 40.800 0.107 0.000 1.143 214 D HN 0.537 nan 8.370 nan 0.000 0.473 215 A N 4.051 126.874 122.820 0.005 0.000 2.251 215 A HA -0.028 4.292 4.320 0.000 0.000 0.209 215 A C 1.631 179.245 177.584 0.050 0.000 1.187 215 A CA 0.189 52.231 52.037 0.009 0.000 0.823 215 A CB -0.328 18.639 19.000 -0.055 0.000 0.846 215 A HN 0.685 nan 8.150 nan 0.000 0.486 216 N N -0.687 118.064 118.700 0.085 0.000 2.280 216 N HA 0.055 4.795 4.740 0.000 0.000 0.192 216 N C 0.317 175.999 175.510 0.286 0.000 1.109 216 N CA -0.154 52.977 53.050 0.135 0.000 0.855 216 N CB 0.211 38.755 38.487 0.095 0.000 0.974 216 N HN 0.151 nan 8.380 nan 0.000 0.482 217 R N 0.711 121.345 120.500 0.224 0.000 2.441 217 R HA 0.136 4.476 4.340 0.000 0.000 0.284 217 R C -1.696 174.732 176.300 0.213 0.000 1.070 217 R CA -1.456 54.751 56.100 0.178 0.000 1.047 217 R CB 0.473 30.843 30.300 0.116 0.000 1.016 217 R HN 0.113 nan 8.270 nan 0.000 0.477 218 P HA -0.067 nan 4.420 nan 0.000 0.215 218 P C 0.873 178.159 177.300 -0.024 0.000 1.157 218 P CA 1.335 64.289 63.100 -0.243 0.000 0.863 218 P CB 0.386 31.884 31.700 -0.338 0.000 0.787 219 R N -2.045 118.460 120.500 0.008 0.000 2.610 219 R HA 0.211 4.551 4.340 0.000 0.000 0.171 219 R C 0.344 176.670 176.300 0.042 0.000 0.892 219 R CA -0.104 56.017 56.100 0.036 0.000 1.086 219 R CB 0.673 30.977 30.300 0.006 0.000 1.320 219 R HN -0.125 nan 8.270 nan 0.000 0.582 220 R N 1.431 121.954 120.500 0.038 0.000 2.296 220 R HA 0.264 4.604 4.340 0.000 0.000 0.327 220 R C 0.377 176.742 176.300 0.109 0.000 1.137 220 R CA 0.218 56.356 56.100 0.062 0.000 1.020 220 R CB 1.535 31.867 30.300 0.054 0.000 1.110 220 R HN 0.331 nan 8.270 nan 0.000 0.499 221 A N 4.264 127.162 122.820 0.129 0.000 1.930 221 A HA -0.124 4.197 4.320 0.000 0.000 0.217 221 A C 0.757 178.462 177.584 0.202 0.000 1.175 221 A CA 0.551 52.678 52.037 0.150 0.000 0.627 221 A CB -0.147 18.935 19.000 0.135 0.000 0.815 221 A HN 0.613 nan 8.150 nan 0.000 0.443 222 F N 0.864 120.872 119.950 0.096 0.000 2.572 222 F HA 0.341 4.868 4.527 -0.000 0.000 0.370 222 F C 0.831 176.692 175.800 0.102 0.000 1.103 222 F CA 0.472 58.542 58.000 0.116 0.000 1.286 222 F CB 0.343 39.402 39.000 0.098 0.000 1.105 222 F HN 0.158 nan 8.300 nan 0.000 0.583 223 R N 6.609 126.879 120.500 -0.383 0.000 2.508 223 R HA 0.280 4.620 4.340 0.000 0.000 0.283 223 R C -1.084 175.006 176.300 -0.350 0.000 1.120 223 R CA -0.775 55.205 56.100 -0.200 0.000 0.958 223 R CB 1.221 31.489 30.300 -0.054 0.000 1.215 223 R HN 0.776 nan 8.270 nan 0.000 0.427 224 R N 3.929 124.317 120.500 -0.186 0.000 2.539 224 R HA 0.366 4.706 4.340 0.000 0.000 0.275 224 R C 0.010 176.283 176.300 -0.045 0.000 1.077 224 R CA -0.212 55.824 56.100 -0.106 0.000 1.097 224 R CB 0.795 31.124 30.300 0.049 0.000 1.018 224 R HN 0.409 nan 8.270 nan 0.000 0.483 225 I N 1.639 122.192 120.570 -0.029 0.000 2.355 225 I HA 0.259 4.429 4.170 0.000 0.000 0.288 225 I C -0.213 175.908 176.117 0.007 0.000 0.999 225 I CA -0.129 61.164 61.300 -0.011 0.000 1.163 225 I CB 1.986 39.975 38.000 -0.019 0.000 1.316 225 I HN 0.516 nan 8.210 nan 0.000 0.454 226 T N 3.438 117.999 114.554 0.012 0.000 2.883 226 T HA 0.671 5.021 4.350 0.000 0.000 0.301 226 T C 0.405 175.113 174.700 0.014 0.000 1.158 226 T CA 0.233 62.344 62.100 0.018 0.000 1.007 226 T CB 1.952 70.837 68.868 0.029 0.000 1.186 226 T HN 1.002 nan 8.240 nan 0.000 0.499 227 G N 2.354 111.162 108.800 0.014 0.000 2.591 227 G HA2 -0.357 3.604 3.960 0.000 0.000 0.298 227 G HA3 -0.357 3.604 3.960 0.000 0.000 0.298 227 G C 1.459 176.363 174.900 0.006 0.000 1.195 227 G CA 1.439 46.545 45.100 0.010 0.000 0.989 227 G HN 1.463 nan 8.290 nan 0.000 0.551 228 S N 0.565 116.268 115.700 0.006 0.000 2.368 228 S HA 0.116 4.586 4.470 0.000 0.000 0.225 228 S C 2.741 177.341 174.600 0.000 0.000 1.030 228 S CA 2.694 60.895 58.200 0.003 0.000 0.999 228 S CB -0.874 62.328 63.200 0.004 0.000 0.844 228 S HN 2.078 nan 8.310 nan 0.000 0.459 229 A N 2.051 124.872 122.820 0.001 0.000 1.908 229 A HA 0.022 4.343 4.320 0.000 0.000 0.218 229 A C 2.289 179.868 177.584 -0.008 0.000 1.181 229 A CA 1.602 53.637 52.037 -0.003 0.000 0.627 229 A CB -0.953 18.047 19.000 -0.001 0.000 0.818 229 A HN 0.551 nan 8.150 nan 0.000 0.445 230 L N -0.980 120.240 121.223 -0.006 0.000 2.046 230 L HA -0.236 4.104 4.340 0.000 0.000 0.208 230 L C 2.719 179.583 176.870 -0.010 0.000 1.077 230 L CA 2.146 56.981 54.840 -0.009 0.000 0.747 230 L CB -0.313 41.745 42.059 -0.001 0.000 0.896 230 L HN 0.567 nan 8.230 nan 0.000 0.432 231 Q N -0.735 119.061 119.800 -0.006 0.000 2.084 231 Q HA -0.227 4.114 4.340 0.000 0.000 0.202 231 Q C 2.196 178.190 176.000 -0.010 0.000 0.978 231 Q CA 1.705 57.504 55.803 -0.007 0.000 0.844 231 Q CB -0.161 28.575 28.738 -0.004 0.000 0.898 231 Q HN 0.699 nan 8.270 nan 0.000 0.426 232 A N 0.039 122.853 122.820 -0.011 0.000 1.902 232 A HA -0.174 4.146 4.320 0.000 0.000 0.217 232 A C 1.859 179.431 177.584 -0.019 0.000 1.181 232 A CA 1.148 53.178 52.037 -0.013 0.000 0.623 232 A CB -0.508 18.485 19.000 -0.011 0.000 0.818 232 A HN 0.351 nan 8.150 nan 0.000 0.443 233 L N -0.175 121.033 121.223 -0.024 0.000 2.046 233 L HA -0.030 4.310 4.340 0.000 0.000 0.208 233 L C 1.396 178.246 176.870 -0.034 0.000 1.077 233 L CA 0.820 55.639 54.840 -0.036 0.000 0.747 233 L CB -1.230 40.802 42.059 -0.045 0.000 0.896 233 L HN 0.335 nan 8.230 nan 0.000 0.432 234 L N 0.000 121.208 121.223 -0.026 0.000 2.949 234 L HA 0.000 4.340 4.340 0.000 0.000 0.249 234 L CA 0.000 54.827 54.840 -0.022 0.000 0.813 234 L CB 0.000 42.050 42.059 -0.015 0.000 0.961 234 L HN 0.000 nan 8.230 nan 0.000 0.502